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 1t5f_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG 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 0.000 176.720 176.600 0.199 0.000 0.988 6 K CA 0.000 56.379 56.287 0.153 0.000 0.838 6 K CB 0.000 32.678 32.500 0.297 0.000 1.064 7 P HA 0.552 nan 4.420 nan 0.000 0.299 7 P C -0.947 176.338 177.300 -0.026 0.000 1.323 7 P CA -0.748 62.383 63.100 0.052 0.000 0.896 7 P CB 0.935 32.651 31.700 0.028 0.000 1.081 8 I N 1.652 122.153 120.570 -0.114 0.000 2.530 8 I HA 0.444 4.616 4.170 0.003 0.000 0.297 8 I C 0.184 176.211 176.117 -0.149 0.000 1.011 8 I CA -0.802 60.350 61.300 -0.247 0.000 1.107 8 I CB 1.553 39.239 38.000 -0.524 0.000 1.285 8 I HN 0.452 nan 8.210 nan 0.000 0.436 9 E N 5.041 125.169 120.200 -0.120 0.000 2.216 9 E HA 0.495 4.847 4.350 0.003 0.000 0.260 9 E C -1.406 175.160 176.600 -0.056 0.000 0.880 9 E CA -0.591 55.774 56.400 -0.059 0.000 0.765 9 E CB 1.384 31.072 29.700 -0.019 0.000 1.174 9 E HN 0.339 nan 8.360 nan 0.000 0.417 10 I N 5.349 125.897 120.570 -0.037 0.000 2.441 10 I HA 0.259 4.431 4.170 0.003 0.000 0.287 10 I C -0.319 175.806 176.117 0.012 0.000 1.049 10 I CA 0.072 61.360 61.300 -0.020 0.000 1.381 10 I CB 0.952 38.941 38.000 -0.019 0.000 1.409 10 I HN 0.531 nan 8.210 nan 0.000 0.523 11 I N 5.761 126.329 120.570 -0.004 0.000 2.439 11 I HA 0.429 4.601 4.170 0.003 0.000 0.285 11 I C 0.458 176.589 176.117 0.023 0.000 1.021 11 I CA -0.522 60.766 61.300 -0.019 0.000 1.091 11 I CB 1.694 39.636 38.000 -0.096 0.000 1.242 11 I HN 0.644 nan 8.210 nan 0.000 0.439 12 G N 4.352 113.176 108.800 0.040 0.000 2.353 12 G HA2 0.578 4.540 3.960 0.003 0.000 0.284 12 G HA3 0.578 4.540 3.960 0.003 0.000 0.284 12 G C -0.206 174.758 174.900 0.107 0.000 1.172 12 G CA -0.360 44.779 45.100 0.065 0.000 0.854 12 G HN 0.744 nan 8.290 nan 0.000 0.485 13 A N 4.775 127.709 122.820 0.189 0.000 3.064 13 A HA 0.603 4.925 4.320 0.003 0.000 0.339 13 A C -2.099 175.738 177.584 0.423 0.000 1.078 13 A CA -1.331 50.936 52.037 0.383 0.000 0.869 13 A CB 0.953 20.150 19.000 0.329 0.000 1.067 13 A HN 0.481 nan 8.150 nan 0.000 0.480 14 P HA 0.163 nan 4.420 nan 0.000 0.241 14 P C -0.952 176.619 177.300 0.451 0.000 1.760 14 P CA 0.374 63.667 63.100 0.322 0.000 1.081 14 P CB -0.524 31.301 31.700 0.208 0.000 1.975 15 F N 2.197 122.252 119.950 0.175 0.000 2.532 15 F HA 0.421 4.950 4.527 0.003 0.000 0.321 15 F C 0.855 176.663 175.800 0.014 0.000 1.089 15 F CA -0.446 57.569 58.000 0.026 0.000 0.926 15 F CB 2.301 41.138 39.000 -0.271 0.000 1.168 15 F HN 0.072 nan 8.300 nan 0.000 0.459 16 S N 1.808 117.109 115.700 -0.664 0.000 2.817 16 S HA 0.165 4.637 4.470 0.003 0.000 0.262 16 S C 0.872 175.165 174.600 -0.511 0.000 1.051 16 S CA -0.368 57.587 58.200 -0.408 0.000 1.185 16 S CB -0.003 63.079 63.200 -0.196 0.000 1.152 16 S HN 0.581 nan 8.310 nan 0.000 0.653 17 K N 2.086 121.876 120.400 -1.017 0.000 2.515 17 K HA 0.219 4.541 4.320 0.003 0.000 0.196 17 K C 1.732 178.259 176.600 -0.123 0.000 1.038 17 K CA 0.890 56.882 56.287 -0.493 0.000 0.967 17 K CB -0.745 31.501 32.500 -0.424 0.000 0.780 17 K HN 0.553 nan 8.250 nan 0.000 0.483 18 G N -0.295 108.492 108.800 -0.022 0.000 2.744 18 G HA2 -0.043 3.919 3.960 0.003 0.000 0.211 18 G HA3 -0.043 3.919 3.960 0.003 0.000 0.211 18 G C 0.276 175.214 174.900 0.064 0.000 1.143 18 G CA 0.582 45.758 45.100 0.126 0.000 0.788 18 G HN 0.417 nan 8.290 nan 0.000 0.534 19 C N -3.556 115.749 119.300 0.008 0.000 3.288 19 C HA 0.645 5.107 4.460 0.003 0.000 0.318 19 C C -1.683 173.297 174.990 -0.017 0.000 1.356 19 C CA -1.324 57.698 59.018 0.007 0.000 1.359 19 C CB 1.773 29.524 27.740 0.019 0.000 1.688 19 C HN 0.024 nan 8.230 nan 0.000 0.467 20 P HA -0.031 nan 4.420 nan 0.000 0.225 20 P C 0.121 177.412 177.300 -0.014 0.000 1.156 20 P CA 0.875 63.968 63.100 -0.011 0.000 0.787 20 P CB 0.195 31.894 31.700 -0.002 0.000 0.802 21 R N 0.996 121.490 120.500 -0.010 0.000 2.220 21 R HA 0.442 4.784 4.340 0.003 0.000 0.340 21 R C 0.943 177.233 176.300 -0.016 0.000 1.076 21 R CA -0.384 55.712 56.100 -0.007 0.000 0.920 21 R CB 0.635 30.938 30.300 0.005 0.000 1.062 21 R HN 0.048 nan 8.270 nan 0.000 0.469 22 G N 0.436 109.224 108.800 -0.019 0.000 2.594 22 G HA2 0.368 4.330 3.960 0.003 0.000 0.243 22 G HA3 0.368 4.330 3.960 0.003 0.000 0.243 22 G C 0.823 175.717 174.900 -0.010 0.000 1.229 22 G CA 0.425 45.509 45.100 -0.026 0.000 0.843 22 G HN 0.696 nan 8.290 nan 0.000 0.578 23 G N -1.162 107.634 108.800 -0.007 0.000 2.699 23 G HA2 -0.181 3.781 3.960 0.003 0.000 0.198 23 G HA3 -0.181 3.781 3.960 0.003 0.000 0.198 23 G C 1.388 176.299 174.900 0.017 0.000 1.033 23 G CA 0.746 45.851 45.100 0.008 0.000 0.728 23 G HN 1.651 nan 8.290 nan 0.000 0.484 24 V N 1.399 121.323 119.914 0.016 0.000 2.867 24 V HA -0.009 4.113 4.120 0.003 0.000 0.260 24 V C 2.555 178.679 176.094 0.050 0.000 1.099 24 V CA 2.444 64.765 62.300 0.034 0.000 1.122 24 V CB -0.521 31.326 31.823 0.039 0.000 0.708 24 V HN 0.678 nan 8.190 nan 0.000 0.490 25 E N 2.078 122.303 120.200 0.041 0.000 2.268 25 E HA -0.240 4.112 4.350 0.003 0.000 0.195 25 E C 1.735 178.379 176.600 0.073 0.000 0.995 25 E CA 1.301 57.746 56.400 0.076 0.000 0.836 25 E CB -0.418 29.319 29.700 0.061 0.000 0.763 25 E HN 0.671 nan 8.360 nan 0.000 0.491 26 K N 0.706 121.136 120.400 0.050 0.000 2.525 26 K HA 0.084 4.406 4.320 0.003 0.000 0.192 26 K C 1.987 178.613 176.600 0.043 0.000 1.029 26 K CA 0.459 56.771 56.287 0.043 0.000 1.029 26 K CB -0.015 32.503 32.500 0.031 0.000 0.814 26 K HN 0.261 nan 8.250 nan 0.000 0.503 27 G N 2.998 111.828 108.800 0.050 0.000 2.491 27 G HA2 -0.219 3.743 3.960 0.003 0.000 0.218 27 G HA3 -0.219 3.743 3.960 0.003 0.000 0.218 27 G C -1.018 173.908 174.900 0.044 0.000 1.180 27 G CA 0.684 45.812 45.100 0.046 0.000 0.774 27 G HN 0.222 nan 8.290 nan 0.000 0.562 28 P HA -0.051 nan 4.420 nan 0.000 0.215 28 P C 2.231 179.552 177.300 0.034 0.000 1.153 28 P CA 2.059 65.188 63.100 0.047 0.000 0.853 28 P CB -0.169 31.569 31.700 0.063 0.000 0.788 29 A N 0.012 122.853 122.820 0.035 0.000 1.877 29 A HA -0.137 4.185 4.320 0.003 0.000 0.216 29 A C 2.338 179.935 177.584 0.021 0.000 1.186 29 A CA 2.198 54.250 52.037 0.026 0.000 0.620 29 A CB -1.659 17.356 19.000 0.026 0.000 0.822 29 A HN 0.188 nan 8.150 nan 0.000 0.443 30 A N -0.333 122.501 122.820 0.023 0.000 1.908 30 A HA -0.061 4.261 4.320 0.003 0.000 0.218 30 A C 2.174 179.768 177.584 0.017 0.000 1.181 30 A CA 1.574 53.623 52.037 0.020 0.000 0.627 30 A CB -0.590 18.424 19.000 0.023 0.000 0.818 30 A HN 0.484 nan 8.150 nan 0.000 0.445 31 L N -1.331 119.902 121.223 0.017 0.000 2.109 31 L HA -0.130 4.212 4.340 0.003 0.000 0.207 31 L C 2.867 179.743 176.870 0.010 0.000 1.086 31 L CA 1.107 55.954 54.840 0.012 0.000 0.760 31 L CB -0.449 41.617 42.059 0.011 0.000 0.910 31 L HN 0.337 nan 8.230 nan 0.000 0.437 32 R N 0.122 120.628 120.500 0.012 0.000 2.092 32 R HA -0.162 4.180 4.340 0.003 0.000 0.231 32 R C 2.272 178.576 176.300 0.007 0.000 1.119 32 R CA 0.999 57.104 56.100 0.008 0.000 0.970 32 R CB -0.201 30.104 30.300 0.008 0.000 0.864 32 R HN 0.093 nan 8.270 nan 0.000 0.440 33 K N 0.986 121.391 120.400 0.009 0.000 2.103 33 K HA -0.092 4.230 4.320 0.003 0.000 0.207 33 K C 1.579 178.184 176.600 0.008 0.000 1.048 33 K CA 1.521 57.813 56.287 0.009 0.000 0.930 33 K CB -0.123 32.383 32.500 0.011 0.000 0.716 33 K HN 0.164 nan 8.250 nan 0.000 0.444 34 A N -0.762 122.064 122.820 0.009 0.000 2.259 34 A HA 0.274 4.596 4.320 0.003 0.000 0.208 34 A C 1.191 178.780 177.584 0.008 0.000 1.201 34 A CA 0.708 52.751 52.037 0.010 0.000 0.824 34 A CB -0.614 18.394 19.000 0.012 0.000 0.838 34 A HN 0.463 nan 8.150 nan 0.000 0.485 35 G N -1.340 107.464 108.800 0.006 0.000 2.132 35 G HA2 -0.256 3.706 3.960 0.003 0.000 0.234 35 G HA3 -0.256 3.706 3.960 0.003 0.000 0.234 35 G C 0.738 175.640 174.900 0.002 0.000 0.989 35 G CA 0.544 45.647 45.100 0.004 0.000 0.676 35 G HN 0.866 nan 8.290 nan 0.000 0.522 36 L N 0.614 121.838 121.223 0.002 0.000 1.990 36 L HA -0.061 4.281 4.340 0.003 0.000 0.213 36 L C 2.840 179.706 176.870 -0.007 0.000 1.072 36 L CA 3.056 57.896 54.840 0.000 0.000 0.755 36 L CB -0.804 41.256 42.059 0.001 0.000 0.889 36 L HN 0.328 nan 8.230 nan 0.000 0.432 37 V N -0.400 119.508 119.914 -0.011 0.000 2.295 37 V HA -0.273 3.849 4.120 0.003 0.000 0.246 37 V C 2.591 178.674 176.094 -0.018 0.000 1.049 37 V CA 1.924 64.212 62.300 -0.021 0.000 1.024 37 V CB -0.741 31.072 31.823 -0.018 0.000 0.648 37 V HN 0.437 nan 8.190 nan 0.000 0.447 38 E N 0.369 120.563 120.200 -0.009 0.000 2.051 38 E HA -0.189 4.162 4.350 0.003 0.000 0.192 38 E C 2.208 178.807 176.600 -0.002 0.000 0.991 38 E CA 1.222 57.619 56.400 -0.006 0.000 0.799 38 E CB -0.335 29.364 29.700 -0.002 0.000 0.748 38 E HN 0.548 nan 8.360 nan 0.000 0.449 39 K N 0.077 120.478 120.400 0.001 0.000 2.147 39 K HA -0.054 4.268 4.320 0.003 0.000 0.205 39 K C 2.031 178.636 176.600 0.009 0.000 1.049 39 K CA 0.746 57.037 56.287 0.007 0.000 0.936 39 K CB -0.108 32.397 32.500 0.009 0.000 0.722 39 K HN 0.105 nan 8.250 nan 0.000 0.446 40 L N 0.892 122.113 121.223 -0.002 0.000 2.156 40 L HA -0.145 4.196 4.340 0.003 0.000 0.208 40 L C 1.970 178.836 176.870 -0.006 0.000 1.095 40 L CA 1.140 55.972 54.840 -0.013 0.000 0.770 40 L CB -0.129 41.886 42.059 -0.073 0.000 0.914 40 L HN 0.112 nan 8.230 nan 0.000 0.439 41 K N -0.036 120.359 120.400 -0.009 0.000 2.362 41 K HA -0.146 4.176 4.320 0.003 0.000 0.200 41 K C 1.576 178.184 176.600 0.013 0.000 1.046 41 K CA 0.857 57.144 56.287 -0.001 0.000 0.952 41 K CB 0.031 32.528 32.500 -0.006 0.000 0.753 41 K HN 0.388 nan 8.250 nan 0.000 0.466 42 E N 0.639 120.849 120.200 0.017 0.000 2.482 42 E HA -0.060 4.292 4.350 0.003 0.000 0.196 42 E C 0.759 177.376 176.600 0.028 0.000 1.047 42 E CA 0.520 56.933 56.400 0.021 0.000 0.869 42 E CB 0.179 29.891 29.700 0.019 0.000 0.836 42 E HN 0.338 nan 8.360 nan 0.000 0.520 43 T N -1.164 113.418 114.554 0.046 0.000 2.810 43 T HA 0.058 4.410 4.350 0.003 0.000 0.277 43 T C 1.072 175.800 174.700 0.047 0.000 0.973 43 T CA -0.642 61.498 62.100 0.068 0.000 0.949 43 T CB 1.169 70.133 68.868 0.159 0.000 1.075 43 T HN 0.118 nan 8.240 nan 0.000 0.537 44 E N -0.929 119.271 120.200 0.000 0.000 2.516 44 E HA 0.008 4.360 4.350 0.003 0.000 0.199 44 E C -0.633 175.859 176.600 -0.179 0.000 1.069 44 E CA 0.089 56.426 56.400 -0.105 0.000 0.876 44 E CB -0.399 29.198 29.700 -0.171 0.000 0.843 44 E HN 0.648 nan 8.360 nan 0.000 0.530 45 Y N 1.045 121.341 120.300 -0.006 0.000 2.403 45 Y HA 0.265 4.817 4.550 0.003 0.000 0.323 45 Y C 0.634 176.496 175.900 -0.063 0.000 1.226 45 Y CA -1.110 56.965 58.100 -0.041 0.000 1.235 45 Y CB 0.940 39.336 38.460 -0.107 0.000 1.248 45 Y HN -0.096 nan 8.280 nan 0.000 0.489 46 N N 1.121 119.885 118.700 0.107 0.000 2.419 46 N HA 0.332 5.074 4.740 0.003 0.000 0.264 46 N C -1.528 173.978 175.510 -0.006 0.000 1.031 46 N CA -0.088 52.981 53.050 0.032 0.000 0.951 46 N CB 1.390 39.891 38.487 0.023 0.000 1.101 46 N HN 0.247 nan 8.380 nan 0.000 0.488 47 V N 3.284 123.179 119.914 -0.031 0.000 2.459 47 V HA 0.465 4.587 4.120 0.003 0.000 0.295 47 V C 0.306 176.372 176.094 -0.047 0.000 1.029 47 V CA -0.723 61.535 62.300 -0.070 0.000 0.874 47 V CB 1.939 33.711 31.823 -0.085 0.000 0.985 47 V HN 0.531 nan 8.190 nan 0.000 0.438 48 R N 2.475 122.945 120.500 -0.048 0.000 2.502 48 R HA 0.355 4.697 4.340 0.003 0.000 0.300 48 R C -1.601 174.690 176.300 -0.014 0.000 0.984 48 R CA -0.586 55.499 56.100 -0.025 0.000 0.882 48 R CB 1.668 31.961 30.300 -0.012 0.000 1.180 48 R HN 0.786 nan 8.270 nan 0.000 0.444 49 D N 2.232 122.626 120.400 -0.010 0.000 2.347 49 D HA 0.031 4.673 4.640 0.003 0.000 0.235 49 D C 0.543 176.863 176.300 0.033 0.000 1.149 49 D CA -0.008 53.997 54.000 0.008 0.000 0.850 49 D CB 0.810 41.607 40.800 -0.006 0.000 1.061 49 D HN 0.593 nan 8.370 nan 0.000 0.487 50 H N 3.715 122.762 119.070 -0.038 0.000 2.547 50 H HA 0.150 4.707 4.556 0.003 0.000 0.266 50 H C 0.876 176.179 175.328 -0.042 0.000 0.988 50 H CA 1.158 57.183 56.048 -0.038 0.000 1.147 50 H CB 0.130 29.869 29.762 -0.037 0.000 1.365 50 H HN 0.689 nan 8.280 nan 0.000 0.589 51 G N 0.949 109.798 108.800 0.081 0.000 2.725 51 G HA2 -0.228 3.734 3.960 0.003 0.000 0.220 51 G HA3 -0.228 3.734 3.960 0.003 0.000 0.220 51 G C -1.194 173.749 174.900 0.071 0.000 1.357 51 G CA -0.111 45.013 45.100 0.040 0.000 0.866 51 G HN 0.410 nan 8.290 nan 0.000 0.548 52 D N 0.281 120.692 120.400 0.019 0.000 2.175 52 D HA 0.550 5.192 4.640 0.003 0.000 0.248 52 D C 0.878 177.124 176.300 -0.090 0.000 1.047 52 D CA -0.317 53.675 54.000 -0.013 0.000 0.883 52 D CB 1.310 42.104 40.800 -0.011 0.000 1.180 52 D HN 0.516 nan 8.370 nan 0.000 0.438 53 L N 1.066 122.162 121.223 -0.211 0.000 2.397 53 L HA 0.389 4.731 4.340 0.003 0.000 0.271 53 L C 0.648 177.119 176.870 -0.665 0.000 1.148 53 L CA -0.626 53.945 54.840 -0.447 0.000 0.825 53 L CB 0.623 42.285 42.059 -0.663 0.000 1.117 53 L HN 0.315 nan 8.230 nan 0.000 0.456 54 A N 3.842 126.371 122.820 -0.486 0.000 2.252 54 A HA 0.619 4.941 4.320 0.003 0.000 0.309 54 A C -0.822 176.541 177.584 -0.369 0.000 1.285 54 A CA -0.367 51.469 52.037 -0.334 0.000 0.900 54 A CB -0.111 18.802 19.000 -0.145 0.000 1.157 54 A HN 0.450 nan 8.150 nan 0.000 0.536 55 F N 2.527 122.510 119.950 0.055 0.000 2.410 55 F HA 0.395 4.924 4.527 0.003 0.000 0.349 55 F C 0.648 176.484 175.800 0.059 0.000 1.117 55 F CA -0.791 57.239 58.000 0.051 0.000 1.104 55 F CB 1.534 40.607 39.000 0.123 0.000 1.122 55 F HN 0.435 nan 8.300 nan 0.000 0.483 56 V N 0.421 120.458 119.914 0.205 0.000 2.508 56 V HA 0.209 4.331 4.120 0.003 0.000 0.281 56 V C 0.104 176.283 176.094 0.142 0.000 1.041 56 V CA -0.748 61.627 62.300 0.126 0.000 1.016 56 V CB 0.579 32.442 31.823 0.067 0.000 0.984 56 V HN 0.571 nan 8.190 nan 0.000 0.478 57 D N 3.434 123.909 120.400 0.124 0.000 2.312 57 D HA 0.265 4.907 4.640 0.003 0.000 0.252 57 D C -0.274 176.074 176.300 0.081 0.000 1.150 57 D CA -0.012 54.058 54.000 0.116 0.000 0.870 57 D CB 1.949 42.807 40.800 0.097 0.000 1.153 57 D HN 0.515 nan 8.370 nan 0.000 0.457 58 V N 7.021 126.982 119.914 0.079 0.000 2.387 58 V HA 0.147 4.269 4.120 0.003 0.000 0.260 58 V C -1.581 174.546 176.094 0.056 0.000 1.054 58 V CA -1.183 61.152 62.300 0.058 0.000 0.967 58 V CB 0.685 32.540 31.823 0.053 0.000 1.036 58 V HN 0.448 nan 8.190 nan 0.000 0.481 59 P HA 0.117 nan 4.420 nan 0.000 0.271 59 P C 0.170 177.497 177.300 0.044 0.000 1.218 59 P CA -0.101 63.025 63.100 0.043 0.000 0.780 59 P CB 0.412 32.134 31.700 0.036 0.000 0.901 60 N N 0.232 118.958 118.700 0.044 0.000 2.758 60 N HA -0.165 4.577 4.740 0.003 0.000 0.248 60 N C -0.483 175.061 175.510 0.057 0.000 1.076 60 N CA 0.755 53.832 53.050 0.046 0.000 0.696 60 N CB -1.754 36.758 38.487 0.042 0.000 0.979 60 N HN 0.496 nan 8.380 nan 0.000 0.550 61 D N 0.275 120.712 120.400 0.063 0.000 2.551 61 D HA 0.148 4.790 4.640 0.003 0.000 0.223 61 D C -0.467 175.885 176.300 0.087 0.000 1.144 61 D CA 0.155 54.202 54.000 0.078 0.000 1.025 61 D CB -0.164 40.685 40.800 0.082 0.000 1.085 61 D HN 0.186 nan 8.370 nan 0.000 0.506 62 S N 3.743 119.497 115.700 0.090 0.000 2.562 62 S HA 0.244 4.716 4.470 0.003 0.000 0.281 62 S C -2.043 172.633 174.600 0.127 0.000 1.333 62 S CA -1.066 57.190 58.200 0.093 0.000 1.052 62 S CB 0.918 64.171 63.200 0.087 0.000 0.884 62 S HN 0.437 nan 8.310 nan 0.000 0.506 63 P HA 0.106 nan 4.420 nan 0.000 0.271 63 P C -0.874 176.537 177.300 0.185 0.000 1.216 63 P CA -0.292 62.893 63.100 0.142 0.000 0.776 63 P CB 0.282 32.035 31.700 0.089 0.000 0.881 64 F N 4.259 124.258 119.950 0.082 0.000 2.406 64 F HA 0.151 4.680 4.527 0.003 0.000 0.358 64 F C 1.353 177.190 175.800 0.062 0.000 1.161 64 F CA 0.340 58.388 58.000 0.081 0.000 1.185 64 F CB -0.151 38.918 39.000 0.114 0.000 1.421 64 F HN 0.572 nan 8.300 nan 0.000 0.576 65 Q N 2.331 121.950 119.800 -0.301 0.000 1.802 65 Q HA -0.359 3.983 4.340 0.003 0.000 0.335 65 Q C 1.146 177.092 176.000 -0.090 0.000 0.998 65 Q CA 2.294 57.935 55.803 -0.270 0.000 0.959 65 Q CB -1.421 27.062 28.738 -0.424 0.000 2.323 65 Q HN 0.684 nan 8.270 nan 0.000 0.689 66 I N 0.655 121.197 120.570 -0.046 0.000 3.081 66 I HA 0.034 4.206 4.170 0.003 0.000 0.274 66 I C 0.575 176.725 176.117 0.056 0.000 1.178 66 I CA 0.122 61.424 61.300 0.003 0.000 1.460 66 I CB 0.637 38.635 38.000 -0.004 0.000 1.137 66 I HN 0.096 nan 8.210 nan 0.000 0.443 67 V N 3.737 123.718 119.914 0.111 0.000 2.475 67 V HA -0.105 4.017 4.120 0.003 0.000 0.292 67 V C 0.314 176.509 176.094 0.169 0.000 1.003 67 V CA 0.546 62.946 62.300 0.168 0.000 1.120 67 V CB -0.670 31.321 31.823 0.279 0.000 0.937 67 V HN 0.255 nan 8.190 nan 0.000 0.476 68 K N 4.546 125.024 120.400 0.131 0.000 2.118 68 K HA 0.351 4.673 4.320 0.003 0.000 0.267 68 K C 0.684 177.369 176.600 0.142 0.000 0.991 68 K CA -0.665 55.692 56.287 0.117 0.000 0.916 68 K CB 0.430 32.976 32.500 0.076 0.000 1.041 68 K HN 0.679 nan 8.250 nan 0.000 0.455 69 N N 1.315 120.094 118.700 0.132 0.000 2.708 69 N HA -0.152 4.590 4.740 0.003 0.000 0.251 69 N C -1.872 173.756 175.510 0.197 0.000 1.017 69 N CA 0.487 53.622 53.050 0.143 0.000 0.742 69 N CB -0.996 37.561 38.487 0.116 0.000 0.943 69 N HN 0.568 nan 8.380 nan 0.000 0.539 70 P HA -0.207 nan 4.420 nan 0.000 0.214 70 P C 1.352 178.768 177.300 0.193 0.000 1.163 70 P CA 1.451 64.754 63.100 0.338 0.000 0.889 70 P CB 0.083 31.982 31.700 0.331 0.000 0.790 71 R N -0.137 120.426 120.500 0.106 0.000 2.081 71 R HA -0.033 4.309 4.340 0.003 0.000 0.235 71 R C 2.774 179.061 176.300 -0.023 0.000 1.131 71 R CA 1.702 57.807 56.100 0.008 0.000 0.960 71 R CB -0.867 29.457 30.300 0.040 0.000 0.856 71 R HN 0.212 nan 8.270 nan 0.000 0.436 72 S N 0.253 115.991 115.700 0.064 0.000 2.368 72 S HA -0.093 4.379 4.470 0.003 0.000 0.225 72 S C 2.096 176.742 174.600 0.076 0.000 1.030 72 S CA 1.204 59.472 58.200 0.113 0.000 0.999 72 S CB -0.097 63.226 63.200 0.205 0.000 0.844 72 S HN 0.068 nan 8.310 nan 0.000 0.459 73 V N 1.580 121.573 119.914 0.131 0.000 2.358 73 V HA -0.090 4.032 4.120 0.003 0.000 0.246 73 V C 2.633 178.527 176.094 -0.334 0.000 1.047 73 V CA 1.869 64.181 62.300 0.020 0.000 1.035 73 V CB -1.453 30.546 31.823 0.293 0.000 0.658 73 V HN 0.576 nan 8.190 nan 0.000 0.452 74 G N -0.122 108.298 108.800 -0.635 0.000 2.418 74 G HA2 -0.315 3.647 3.960 0.003 0.000 0.217 74 G HA3 -0.315 3.647 3.960 0.003 0.000 0.217 74 G C 1.613 176.317 174.900 -0.327 0.000 1.158 74 G CA 1.226 45.683 45.100 -1.072 0.000 0.771 74 G HN 0.453 nan 8.290 nan 0.000 0.545 75 K N 1.178 121.414 120.400 -0.274 0.000 2.062 75 K HA 0.233 4.555 4.320 0.003 0.000 0.205 75 K C 2.673 179.117 176.600 -0.260 0.000 1.051 75 K CA 1.413 57.571 56.287 -0.216 0.000 0.941 75 K CB -0.752 31.676 32.500 -0.119 0.000 0.719 75 K HN 0.140 nan 8.250 nan 0.000 0.440 76 A N 1.064 123.655 122.820 -0.381 0.000 1.940 76 A HA -0.168 4.154 4.320 0.003 0.000 0.219 76 A C 1.948 179.259 177.584 -0.455 0.000 1.176 76 A CA 1.827 53.509 52.037 -0.593 0.000 0.631 76 A CB -0.616 17.362 19.000 -1.703 0.000 0.814 76 A HN 0.419 nan 8.150 nan 0.000 0.446 77 N N -0.736 117.736 118.700 -0.381 0.000 2.300 77 N HA -0.120 4.622 4.740 0.003 0.000 0.179 77 N C 1.784 177.128 175.510 -0.277 0.000 1.016 77 N CA 1.285 54.258 53.050 -0.129 0.000 0.876 77 N CB -0.143 38.435 38.487 0.151 0.000 0.979 77 N HN 0.791 nan 8.380 nan 0.000 0.432 78 E N 1.253 121.050 120.200 -0.671 0.000 2.072 78 E HA -0.203 4.149 4.350 0.003 0.000 0.191 78 E C 1.947 178.126 176.600 -0.702 0.000 0.985 78 E CA 0.951 56.460 56.400 -1.485 0.000 0.801 78 E CB 0.046 28.858 29.700 -1.480 0.000 0.750 78 E HN 0.300 nan 8.360 nan 0.000 0.452 79 Q N 0.151 119.726 119.800 -0.375 0.000 2.084 79 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 79 Q C 2.341 178.276 176.000 -0.110 0.000 0.978 79 Q CA 1.372 57.068 55.803 -0.178 0.000 0.844 79 Q CB -0.108 28.613 28.738 -0.029 0.000 0.898 79 Q HN 0.365 nan 8.270 nan 0.000 0.426 80 L N 0.598 121.796 121.223 -0.042 0.000 2.083 80 L HA -0.053 4.289 4.340 0.003 0.000 0.209 80 L C 2.169 179.017 176.870 -0.038 0.000 1.083 80 L CA 2.145 56.990 54.840 0.008 0.000 0.752 80 L CB -0.824 41.279 42.059 0.073 0.000 0.899 80 L HN 0.240 nan 8.230 nan 0.000 0.433 81 A N -0.431 122.334 122.820 -0.091 0.000 1.933 81 A HA -0.079 4.243 4.320 0.003 0.000 0.218 81 A C 2.459 180.006 177.584 -0.062 0.000 1.175 81 A CA 1.723 53.737 52.037 -0.038 0.000 0.628 81 A CB -1.100 17.867 19.000 -0.054 0.000 0.814 81 A HN 0.585 nan 8.150 nan 0.000 0.444 82 A N -0.421 122.318 122.820 -0.135 0.000 1.877 82 A HA -0.012 4.310 4.320 0.003 0.000 0.216 82 A C 2.235 179.779 177.584 -0.067 0.000 1.186 82 A CA 1.846 53.823 52.037 -0.099 0.000 0.620 82 A CB -1.044 17.880 19.000 -0.126 0.000 0.822 82 A HN 0.413 nan 8.150 nan 0.000 0.443 83 V N -0.304 119.559 119.914 -0.085 0.000 2.287 83 V HA -0.252 3.870 4.120 0.003 0.000 0.248 83 V C 2.565 178.601 176.094 -0.097 0.000 1.053 83 V CA 2.099 64.329 62.300 -0.116 0.000 1.027 83 V CB -0.976 30.723 31.823 -0.207 0.000 0.646 83 V HN 0.362 nan 8.190 nan 0.000 0.447 84 V N 0.302 120.181 119.914 -0.058 0.000 2.343 84 V HA -0.253 3.869 4.120 0.003 0.000 0.247 84 V C 2.734 178.833 176.094 0.008 0.000 1.051 84 V CA 1.974 64.263 62.300 -0.018 0.000 1.036 84 V CB -1.182 30.669 31.823 0.045 0.000 0.654 84 V HN 0.563 nan 8.190 nan 0.000 0.451 85 A N -0.228 122.606 122.820 0.023 0.000 1.940 85 A HA -0.280 4.042 4.320 0.003 0.000 0.219 85 A C 2.174 179.764 177.584 0.010 0.000 1.176 85 A CA 2.182 54.239 52.037 0.033 0.000 0.631 85 A CB -0.491 18.527 19.000 0.030 0.000 0.814 85 A HN 0.559 nan 8.150 nan 0.000 0.446 86 E N -0.098 120.099 120.200 -0.005 0.000 2.017 86 E HA -0.159 4.193 4.350 0.003 0.000 0.193 86 E C 2.297 178.898 176.600 0.001 0.000 0.997 86 E CA 2.422 58.820 56.400 -0.003 0.000 0.804 86 E CB -0.565 29.132 29.700 -0.004 0.000 0.757 86 E HN 0.688 nan 8.360 nan 0.000 0.448 87 T N -1.358 113.190 114.554 -0.009 0.000 2.788 87 T HA -0.156 4.196 4.350 0.003 0.000 0.268 87 T C 1.805 176.509 174.700 0.006 0.000 1.044 87 T CA 1.095 63.194 62.100 -0.003 0.000 1.139 87 T CB -0.263 68.590 68.868 -0.024 0.000 0.867 87 T HN 0.030 nan 8.240 nan 0.000 0.454 88 Q N 1.158 120.962 119.800 0.007 0.000 2.124 88 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 88 Q C 2.305 178.326 176.000 0.035 0.000 0.977 88 Q CA 1.714 57.541 55.803 0.039 0.000 0.850 88 Q CB -0.395 28.383 28.738 0.066 0.000 0.901 88 Q HN 0.682 nan 8.270 nan 0.000 0.429 89 K N 0.827 121.231 120.400 0.007 0.000 2.063 89 K HA -0.107 4.215 4.320 0.003 0.000 0.208 89 K C 1.335 177.940 176.600 0.009 0.000 1.048 89 K CA 1.263 57.546 56.287 -0.007 0.000 0.928 89 K CB 0.067 32.563 32.500 -0.007 0.000 0.713 89 K HN 0.108 nan 8.250 nan 0.000 0.442 90 N N 0.015 118.726 118.700 0.018 0.000 2.521 90 N HA -0.003 4.739 4.740 0.003 0.000 0.188 90 N C 0.416 175.947 175.510 0.035 0.000 1.146 90 N CA 1.150 54.214 53.050 0.022 0.000 0.893 90 N CB 0.595 39.093 38.487 0.020 0.000 0.975 90 N HN 0.483 nan 8.380 nan 0.000 0.451 91 G N 1.140 109.972 108.800 0.053 0.000 2.160 91 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 91 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 91 G C 0.272 175.214 174.900 0.070 0.000 1.022 91 G CA 0.803 45.951 45.100 0.081 0.000 0.741 91 G HN 0.530 nan 8.290 nan 0.000 0.508 92 T N -1.835 112.749 114.554 0.050 0.000 2.952 92 T HA 0.751 5.103 4.350 0.003 0.000 0.286 92 T C 0.409 175.114 174.700 0.008 0.000 1.024 92 T CA -1.048 61.068 62.100 0.027 0.000 1.029 92 T CB 1.968 70.840 68.868 0.006 0.000 1.094 92 T HN 0.502 nan 8.240 nan 0.000 0.515 93 I N 3.265 123.826 120.570 -0.015 0.000 2.352 93 I HA 0.245 4.417 4.170 0.003 0.000 0.290 93 I C 0.847 176.925 176.117 -0.064 0.000 1.036 93 I CA -0.570 60.712 61.300 -0.030 0.000 1.336 93 I CB 1.257 39.265 38.000 0.013 0.000 1.407 93 I HN 0.841 nan 8.210 nan 0.000 0.497 94 S N 6.128 121.777 115.700 -0.085 0.000 2.537 94 S HA 0.583 5.055 4.470 0.003 0.000 0.275 94 S C -0.454 174.125 174.600 -0.036 0.000 1.272 94 S CA -0.719 57.439 58.200 -0.071 0.000 1.050 94 S CB 1.660 64.812 63.200 -0.080 0.000 0.961 94 S HN 0.333 nan 8.310 nan 0.000 0.496 95 V N 3.753 123.656 119.914 -0.018 0.000 2.380 95 V HA 0.340 4.462 4.120 0.003 0.000 0.286 95 V C -0.497 175.607 176.094 0.016 0.000 1.015 95 V CA -0.737 61.575 62.300 0.020 0.000 0.834 95 V CB 1.472 33.317 31.823 0.037 0.000 1.009 95 V HN 0.860 nan 8.190 nan 0.000 0.428 96 V N 6.554 126.488 119.914 0.034 0.000 2.407 96 V HA 0.434 4.555 4.120 0.003 0.000 0.278 96 V C -0.000 176.125 176.094 0.052 0.000 1.037 96 V CA -0.435 61.897 62.300 0.053 0.000 0.900 96 V CB 1.608 33.486 31.823 0.092 0.000 0.983 96 V HN 0.627 nan 8.190 nan 0.000 0.459 97 L N 5.130 126.387 121.223 0.055 0.000 2.262 97 L HA 0.573 4.914 4.340 0.003 0.000 0.288 97 L C 1.020 177.935 176.870 0.076 0.000 1.035 97 L CA -0.209 54.662 54.840 0.051 0.000 0.820 97 L CB 1.078 43.163 42.059 0.043 0.000 1.204 97 L HN 0.763 nan 8.230 nan 0.000 0.424 98 G N 1.721 110.557 108.800 0.060 0.000 2.599 98 G HA2 0.512 4.474 3.960 0.003 0.000 0.264 98 G HA3 0.512 4.474 3.960 0.003 0.000 0.264 98 G C 0.219 175.176 174.900 0.095 0.000 1.200 98 G CA 0.290 45.439 45.100 0.080 0.000 0.896 98 G HN 0.709 nan 8.290 nan 0.000 0.536 99 G N -0.632 108.245 108.800 0.128 0.000 3.356 99 G HA2 0.495 4.457 3.960 0.003 0.000 0.178 99 G HA3 0.495 4.457 3.960 0.003 0.000 0.178 99 G C -0.486 174.485 174.900 0.119 0.000 1.175 99 G CA 0.170 45.348 45.100 0.129 0.000 0.840 99 G HN 0.840 nan 8.290 nan 0.000 0.658 100 D N -2.364 118.124 120.400 0.147 0.000 2.358 100 D HA 0.139 4.781 4.640 0.003 0.000 0.244 100 D C 0.792 177.227 176.300 0.226 0.000 1.163 100 D CA -0.344 53.751 54.000 0.158 0.000 0.945 100 D CB 0.870 41.755 40.800 0.141 0.000 1.152 100 D HN 0.508 nan 8.370 nan 0.000 0.451 101 H N -0.842 118.312 119.070 0.141 0.000 2.560 101 H HA -0.105 4.453 4.556 0.003 0.000 0.283 101 H C 1.617 177.064 175.328 0.198 0.000 1.028 101 H CA 0.640 56.782 56.048 0.158 0.000 1.221 101 H CB 0.371 30.250 29.762 0.194 0.000 1.363 101 H HN 0.514 nan 8.280 nan 0.000 0.594 102 S N -0.209 115.672 115.700 0.301 0.000 2.447 102 S HA -0.145 4.326 4.470 0.003 0.000 0.233 102 S C 1.888 176.600 174.600 0.186 0.000 1.006 102 S CA 0.614 58.943 58.200 0.215 0.000 0.957 102 S CB -0.091 63.228 63.200 0.198 0.000 0.773 102 S HN 0.307 nan 8.310 nan 0.000 0.507 103 M N 1.654 121.369 119.600 0.192 0.000 2.629 103 M HA 0.213 4.695 4.480 0.003 0.000 0.257 103 M C 2.218 178.629 176.300 0.186 0.000 1.071 103 M CA 0.588 55.961 55.300 0.122 0.000 1.077 103 M CB -1.899 30.769 32.600 0.113 0.000 1.423 103 M HN 0.583 nan 8.290 nan 0.000 0.508 104 A N 0.208 123.186 122.820 0.264 0.000 2.066 104 A HA -0.054 4.268 4.320 0.003 0.000 0.218 104 A C 2.238 179.958 177.584 0.226 0.000 1.157 104 A CA 0.764 52.967 52.037 0.276 0.000 0.670 104 A CB -0.568 18.634 19.000 0.335 0.000 0.804 104 A HN 0.445 nan 8.150 nan 0.000 0.453 105 I N -0.326 120.367 120.570 0.204 0.000 2.127 105 I HA -0.232 3.940 4.170 0.003 0.000 0.241 105 I C 2.729 178.999 176.117 0.254 0.000 1.075 105 I CA 1.428 62.841 61.300 0.187 0.000 1.334 105 I CB -0.667 37.416 38.000 0.138 0.000 1.040 105 I HN 0.390 nan 8.210 nan 0.000 0.405 106 G N -0.629 108.335 108.800 0.274 0.000 2.408 106 G HA2 -0.259 3.703 3.960 0.003 0.000 0.217 106 G HA3 -0.259 3.703 3.960 0.003 0.000 0.217 106 G C 1.770 176.794 174.900 0.205 0.000 1.150 106 G CA 0.962 46.233 45.100 0.285 0.000 0.776 106 G HN 0.390 nan 8.290 nan 0.000 0.542 107 S N 0.263 116.076 115.700 0.189 0.000 2.348 107 S HA -0.056 4.416 4.470 0.003 0.000 0.221 107 S C 2.400 177.131 174.600 0.218 0.000 1.033 107 S CA 1.165 59.496 58.200 0.217 0.000 1.010 107 S CB -0.282 63.079 63.200 0.269 0.000 0.891 107 S HN 0.347 nan 8.310 nan 0.000 0.442 108 I N 0.968 121.586 120.570 0.081 0.000 2.353 108 I HA -0.090 4.082 4.170 0.003 0.000 0.248 108 I C 2.578 178.750 176.117 0.091 0.000 1.119 108 I CA 0.860 62.115 61.300 -0.075 0.000 1.417 108 I CB -0.460 37.444 38.000 -0.160 0.000 1.078 108 I HN 0.293 nan 8.210 nan 0.000 0.421 109 S N 1.003 116.800 115.700 0.162 0.000 2.356 109 S HA -0.135 4.337 4.470 0.003 0.000 0.223 109 S C 2.150 176.877 174.600 0.211 0.000 1.032 109 S CA 1.554 59.878 58.200 0.207 0.000 1.005 109 S CB -0.773 62.639 63.200 0.353 0.000 0.867 109 S HN 0.624 nan 8.310 nan 0.000 0.449 110 G N 0.306 109.233 108.800 0.211 0.000 2.418 110 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 110 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 110 G C 1.145 176.175 174.900 0.217 0.000 1.158 110 G CA 1.042 46.243 45.100 0.169 0.000 0.771 110 G HN 0.672 nan 8.290 nan 0.000 0.545 111 H N 0.503 119.657 119.070 0.140 0.000 2.353 111 H HA 0.041 4.599 4.556 0.003 0.000 0.300 111 H C 2.752 178.180 175.328 0.166 0.000 1.090 111 H CA 0.885 57.045 56.048 0.186 0.000 1.327 111 H CB 0.110 30.034 29.762 0.270 0.000 1.383 111 H HN 0.355 nan 8.280 nan 0.000 0.508 112 A N 0.840 123.777 122.820 0.196 0.000 2.067 112 A HA -0.103 4.219 4.320 0.003 0.000 0.219 112 A C 2.324 179.965 177.584 0.094 0.000 1.158 112 A CA 0.843 52.933 52.037 0.088 0.000 0.661 112 A CB -0.321 18.707 19.000 0.046 0.000 0.801 112 A HN 0.437 nan 8.150 nan 0.000 0.452 113 R N -0.874 119.692 120.500 0.110 0.000 2.115 113 R HA -0.054 4.288 4.340 0.003 0.000 0.230 113 R C 1.679 177.994 176.300 0.026 0.000 1.111 113 R CA 1.481 57.624 56.100 0.071 0.000 0.976 113 R CB -0.196 30.150 30.300 0.077 0.000 0.870 113 R HN 0.429 nan 8.270 nan 0.000 0.445 114 V N -1.141 118.782 119.914 0.015 0.000 2.795 114 V HA -0.043 4.078 4.120 0.003 0.000 0.243 114 V C 0.132 176.037 176.094 -0.315 0.000 1.069 114 V CA 0.978 63.187 62.300 -0.151 0.000 1.089 114 V CB -0.091 31.619 31.823 -0.187 0.000 0.756 114 V HN 0.267 nan 8.190 nan 0.000 0.471 115 H N 0.881 120.029 119.070 0.129 0.000 2.418 115 H HA 0.260 4.818 4.556 0.003 0.000 0.238 115 H C -1.770 173.564 175.328 0.009 0.000 1.403 115 H CA -1.609 54.484 56.048 0.075 0.000 1.419 115 H CB 0.978 30.804 29.762 0.108 0.000 1.463 115 H HN 0.162 nan 8.280 nan 0.000 0.515 116 P HA -0.189 nan 4.420 nan 0.000 0.219 116 P C 0.663 177.983 177.300 0.033 0.000 1.146 116 P CA 1.207 64.334 63.100 0.045 0.000 0.808 116 P CB 0.463 32.182 31.700 0.032 0.000 0.779 117 D N -0.179 120.250 120.400 0.049 0.000 2.325 117 D HA 0.032 4.674 4.640 0.003 0.000 0.225 117 D C 0.888 177.192 176.300 0.007 0.000 1.096 117 D CA -0.329 53.686 54.000 0.025 0.000 0.844 117 D CB -0.911 39.907 40.800 0.030 0.000 0.925 117 D HN 0.118 nan 8.370 nan 0.000 0.513 118 L N -0.721 120.495 121.223 -0.012 0.000 2.476 118 L HA 0.590 4.932 4.340 0.003 0.000 0.264 118 L C 0.005 176.860 176.870 -0.025 0.000 1.224 118 L CA -1.178 53.629 54.840 -0.055 0.000 0.821 118 L CB 0.069 42.006 42.059 -0.203 0.000 1.101 118 L HN 0.007 nan 8.230 nan 0.000 0.488 119 A N 1.615 124.439 122.820 0.007 0.000 2.374 119 A HA 0.837 5.158 4.320 0.003 0.000 0.317 119 A C -0.844 176.798 177.584 0.096 0.000 1.094 119 A CA -0.658 51.407 52.037 0.046 0.000 0.765 119 A CB 1.633 20.671 19.000 0.063 0.000 1.268 119 A HN 0.663 nan 8.150 nan 0.000 0.438 120 V N 2.307 122.286 119.914 0.108 0.000 2.459 120 V HA 0.429 4.551 4.120 0.003 0.000 0.295 120 V C -0.462 175.734 176.094 0.171 0.000 1.029 120 V CA -0.189 62.212 62.300 0.168 0.000 0.874 120 V CB 1.437 33.355 31.823 0.159 0.000 0.985 120 V HN 0.709 nan 8.190 nan 0.000 0.438 121 I N 4.369 125.061 120.570 0.203 0.000 2.354 121 I HA 0.289 4.461 4.170 0.003 0.000 0.286 121 I C -0.737 175.496 176.117 0.194 0.000 1.007 121 I CA -0.188 61.214 61.300 0.169 0.000 1.167 121 I CB 1.081 39.166 38.000 0.142 0.000 1.320 121 I HN 0.639 nan 8.210 nan 0.000 0.458 122 W N 8.153 129.424 121.300 -0.049 0.000 2.283 122 W HA 0.464 5.126 4.660 0.003 0.000 0.317 122 W C -1.389 175.135 176.519 0.008 0.000 1.042 122 W CA -0.499 56.835 57.345 -0.019 0.000 1.348 122 W CB 1.512 30.871 29.460 -0.169 0.000 1.216 122 W HN 0.084 nan 8.180 nan 0.000 0.404 123 V N 7.115 126.941 119.914 -0.146 0.000 2.333 123 V HA 0.285 4.407 4.120 0.003 0.000 0.274 123 V C -0.166 175.798 176.094 -0.217 0.000 1.028 123 V CA 0.028 62.137 62.300 -0.317 0.000 0.851 123 V CB 1.088 32.290 31.823 -1.036 0.000 1.000 123 V HN 0.455 nan 8.190 nan 0.000 0.456 124 D N 3.141 123.593 120.400 0.086 0.000 2.648 124 D HA 0.475 5.117 4.640 0.003 0.000 0.244 124 D C 0.379 176.745 176.300 0.110 0.000 1.244 124 D CA -0.004 54.111 54.000 0.192 0.000 0.772 124 D CB 2.532 43.662 40.800 0.550 0.000 1.379 124 D HN 0.386 nan 8.370 nan 0.000 0.428 125 A N 1.087 123.881 122.820 -0.043 0.000 2.123 125 A HA 0.134 4.456 4.320 0.003 0.000 0.214 125 A C 0.251 177.587 177.584 -0.412 0.000 1.152 125 A CA 0.985 52.862 52.037 -0.266 0.000 0.728 125 A CB -0.326 18.421 19.000 -0.423 0.000 0.814 125 A HN 0.536 nan 8.150 nan 0.000 0.464 126 H N -2.385 116.769 119.070 0.140 0.000 2.670 126 H HA 0.420 4.978 4.556 0.003 0.000 0.361 126 H C 1.228 176.582 175.328 0.043 0.000 1.169 126 H CA 0.073 56.169 56.048 0.080 0.000 1.198 126 H CB 1.328 31.164 29.762 0.124 0.000 1.700 126 H HN 0.116 nan 8.280 nan 0.000 0.542 127 T N -2.661 111.857 114.554 -0.060 0.000 3.054 127 T HA -0.029 4.323 4.350 0.003 0.000 0.259 127 T C 0.180 174.789 174.700 -0.152 0.000 1.092 127 T CA 0.345 62.197 62.100 -0.414 0.000 1.121 127 T CB -0.197 68.297 68.868 -0.623 0.000 0.912 127 T HN 0.672 nan 8.240 nan 0.000 0.489 128 D N 0.366 120.775 120.400 0.015 0.000 2.701 128 D HA -0.152 4.490 4.640 0.003 0.000 0.235 128 D C 0.079 176.319 176.300 -0.100 0.000 1.155 128 D CA 0.393 54.404 54.000 0.018 0.000 0.649 128 D CB -1.607 39.285 40.800 0.152 0.000 1.050 128 D HN 0.592 nan 8.370 nan 0.000 0.425 129 I N -0.784 119.713 120.570 -0.121 0.000 3.856 129 I HA 0.018 4.190 4.170 0.003 0.000 0.330 129 I C 0.179 176.214 176.117 -0.137 0.000 1.546 129 I CA -0.302 60.914 61.300 -0.140 0.000 1.132 129 I CB 0.130 38.047 38.000 -0.139 0.000 1.157 129 I HN -0.124 nan 8.210 nan 0.000 0.440 130 N N 2.115 120.747 118.700 -0.113 0.000 2.492 130 N HA 0.079 4.820 4.740 0.003 0.000 0.260 130 N C 0.214 175.594 175.510 -0.215 0.000 1.215 130 N CA 0.470 53.447 53.050 -0.122 0.000 0.923 130 N CB 1.057 39.496 38.487 -0.079 0.000 1.092 130 N HN 0.283 nan 8.380 nan 0.000 0.448 131 T N -0.808 113.586 114.554 -0.267 0.000 2.912 131 T HA 0.357 4.709 4.350 0.003 0.000 0.280 131 T C -1.859 172.625 174.700 -0.360 0.000 0.989 131 T CA -1.691 60.103 62.100 -0.510 0.000 0.995 131 T CB 1.608 70.212 68.868 -0.441 0.000 1.077 131 T HN 0.136 nan 8.240 nan 0.000 0.531 132 P HA 0.070 nan 4.420 nan 0.000 0.221 132 P C 1.266 178.535 177.300 -0.051 0.000 1.145 132 P CA 0.778 63.797 63.100 -0.135 0.000 0.795 132 P CB -0.036 31.657 31.700 -0.013 0.000 0.775 133 L N -1.758 119.424 121.223 -0.068 0.000 2.307 133 L HA 0.009 4.351 4.340 0.003 0.000 0.211 133 L C 2.144 178.985 176.870 -0.049 0.000 1.099 133 L CA 1.645 56.466 54.840 -0.033 0.000 0.816 133 L CB -1.069 40.987 42.059 -0.004 0.000 0.952 133 L HN 0.094 nan 8.230 nan 0.000 0.455 134 T N -4.299 110.213 114.554 -0.070 0.000 3.065 134 T HA 0.019 4.371 4.350 0.003 0.000 0.252 134 T C 0.954 175.623 174.700 -0.052 0.000 1.099 134 T CA -0.001 62.064 62.100 -0.059 0.000 1.063 134 T CB -0.638 68.196 68.868 -0.057 0.000 0.948 134 T HN 0.205 nan 8.240 nan 0.000 0.506 135 T N 1.575 116.096 114.554 -0.054 0.000 2.940 135 T HA 0.241 4.593 4.350 0.003 0.000 0.309 135 T C 1.030 175.714 174.700 -0.027 0.000 1.056 135 T CA -0.346 61.732 62.100 -0.037 0.000 1.137 135 T CB 1.148 70.000 68.868 -0.026 0.000 0.976 135 T HN 0.139 nan 8.240 nan 0.000 0.547 136 S N 1.217 116.903 115.700 -0.022 0.000 2.478 136 S HA 0.134 4.606 4.470 0.003 0.000 0.222 136 S C 1.116 175.708 174.600 -0.012 0.000 1.008 136 S CA -0.031 58.158 58.200 -0.018 0.000 0.928 136 S CB 0.021 63.211 63.200 -0.017 0.000 0.781 136 S HN 0.959 nan 8.310 nan 0.000 0.518 137 S N -0.154 115.541 115.700 -0.008 0.000 2.600 137 S HA 0.675 5.147 4.470 0.003 0.000 0.300 137 S C 0.611 175.216 174.600 0.009 0.000 1.087 137 S CA -0.508 57.692 58.200 -0.000 0.000 0.965 137 S CB 1.614 64.813 63.200 -0.001 0.000 1.089 137 S HN 0.132 nan 8.310 nan 0.000 0.496 138 G N 0.902 109.715 108.800 0.022 0.000 3.124 138 G HA2 0.094 4.056 3.960 0.003 0.000 0.212 138 G HA3 0.094 4.056 3.960 0.003 0.000 0.212 138 G C -0.028 174.904 174.900 0.054 0.000 1.181 138 G CA -0.534 44.591 45.100 0.043 0.000 0.803 138 G HN 0.672 nan 8.290 nan 0.000 0.529 139 N N 0.901 119.624 118.700 0.038 0.000 2.440 139 N HA 0.069 4.811 4.740 0.003 0.000 0.265 139 N C 1.212 176.756 175.510 0.058 0.000 1.239 139 N CA -0.028 53.049 53.050 0.045 0.000 0.909 139 N CB 1.729 40.231 38.487 0.026 0.000 1.066 139 N HN 0.064 nan 8.380 nan 0.000 0.474 140 L N 1.503 122.775 121.223 0.083 0.000 2.376 140 L HA -0.057 4.285 4.340 0.003 0.000 0.219 140 L C 2.097 179.024 176.870 0.096 0.000 1.133 140 L CA 0.487 55.378 54.840 0.085 0.000 0.816 140 L CB -0.123 41.995 42.059 0.098 0.000 0.933 140 L HN 0.582 nan 8.230 nan 0.000 0.449 141 A N -0.096 122.791 122.820 0.111 0.000 2.121 141 A HA -0.032 4.289 4.320 0.003 0.000 0.218 141 A C 2.048 179.712 177.584 0.134 0.000 1.154 141 A CA 1.352 53.480 52.037 0.150 0.000 0.679 141 A CB -0.615 18.472 19.000 0.145 0.000 0.795 141 A HN 0.410 nan 8.150 nan 0.000 0.458 142 G N -1.557 107.287 108.800 0.074 0.000 3.337 142 G HA2 0.314 4.276 3.960 0.003 0.000 0.246 142 G HA3 0.314 4.276 3.960 0.003 0.000 0.246 142 G C 0.795 175.712 174.900 0.028 0.000 1.131 142 G CA 0.147 45.272 45.100 0.041 0.000 0.773 142 G HN 0.577 nan 8.290 nan 0.000 0.544 143 Q N -0.597 119.237 119.800 0.057 0.000 2.140 143 Q HA 0.092 4.434 4.340 0.003 0.000 0.227 143 Q C -1.386 174.699 176.000 0.143 0.000 0.798 143 Q CA -0.847 54.993 55.803 0.061 0.000 0.987 143 Q CB 0.987 29.795 28.738 0.117 0.000 1.161 143 Q HN 0.200 nan 8.270 nan 0.000 0.480 144 P HA -0.237 nan 4.420 nan 0.000 0.216 144 P C 1.424 178.778 177.300 0.091 0.000 1.167 144 P CA 1.386 64.565 63.100 0.131 0.000 0.914 144 P CB 0.064 31.886 31.700 0.203 0.000 0.793 145 V N -0.309 119.533 119.914 -0.120 0.000 2.594 145 V HA -0.251 3.871 4.120 0.003 0.000 0.253 145 V C 2.483 178.520 176.094 -0.094 0.000 1.069 145 V CA 1.998 64.173 62.300 -0.208 0.000 1.082 145 V CB -1.880 29.683 31.823 -0.433 0.000 0.680 145 V HN 0.127 nan 8.190 nan 0.000 0.469 146 A N -0.131 122.631 122.820 -0.097 0.000 1.902 146 A HA -0.176 4.146 4.320 0.003 0.000 0.217 146 A C 1.961 179.453 177.584 -0.153 0.000 1.181 146 A CA 1.794 53.704 52.037 -0.212 0.000 0.623 146 A CB -0.687 18.023 19.000 -0.484 0.000 0.818 146 A HN 0.498 nan 8.150 nan 0.000 0.443 147 F N -0.403 119.484 119.950 -0.104 0.000 2.407 147 F HA 0.068 4.597 4.527 0.003 0.000 0.299 147 F C 1.792 177.577 175.800 -0.024 0.000 1.097 147 F CA 0.798 58.787 58.000 -0.019 0.000 1.422 147 F CB -0.170 38.756 39.000 -0.122 0.000 1.067 147 F HN 0.088 nan 8.300 nan 0.000 0.539 148 L N -0.905 120.391 121.223 0.123 0.000 2.477 148 L HA 0.109 4.451 4.340 0.003 0.000 0.220 148 L C 0.570 177.446 176.870 0.011 0.000 1.106 148 L CA 0.063 54.935 54.840 0.054 0.000 0.851 148 L CB -0.078 42.005 42.059 0.039 0.000 0.994 148 L HN -0.055 nan 8.230 nan 0.000 0.462 149 L N 0.666 121.885 121.223 -0.005 0.000 2.331 149 L HA 0.086 4.428 4.340 0.003 0.000 0.278 149 L C 1.243 178.103 176.870 -0.017 0.000 1.106 149 L CA 0.033 54.861 54.840 -0.021 0.000 0.824 149 L CB 1.327 43.365 42.059 -0.035 0.000 1.142 149 L HN 0.087 nan 8.230 nan 0.000 0.443 150 K N 1.731 122.118 120.400 -0.021 0.000 2.057 150 K HA -0.161 4.161 4.320 0.003 0.000 0.206 150 K C 1.343 177.924 176.600 -0.033 0.000 1.050 150 K CA 1.356 57.627 56.287 -0.027 0.000 0.935 150 K CB 0.138 32.625 32.500 -0.023 0.000 0.715 150 K HN 0.516 nan 8.250 nan 0.000 0.439 151 E N 0.352 120.535 120.200 -0.028 0.000 2.472 151 E HA -0.108 4.244 4.350 0.003 0.000 0.200 151 E C 0.684 177.268 176.600 -0.027 0.000 1.046 151 E CA 0.553 56.935 56.400 -0.030 0.000 0.871 151 E CB 0.149 29.831 29.700 -0.030 0.000 0.806 151 E HN 0.034 nan 8.360 nan 0.000 0.533 152 L N -0.040 121.172 121.223 -0.019 0.000 2.728 152 L HA 0.183 4.525 4.340 0.003 0.000 0.238 152 L C 0.154 177.004 176.870 -0.034 0.000 1.143 152 L CA -0.044 54.803 54.840 0.013 0.000 0.937 152 L CB 0.051 42.141 42.059 0.052 0.000 1.225 152 L HN -0.192 nan 8.230 nan 0.000 0.507 153 K N 0.217 120.560 120.400 -0.094 0.000 2.416 153 K HA 0.404 4.726 4.320 0.003 0.000 0.283 153 K C 1.308 177.779 176.600 -0.214 0.000 1.037 153 K CA 1.004 57.178 56.287 -0.188 0.000 0.995 153 K CB 0.082 32.507 32.500 -0.125 0.000 0.938 153 K HN 0.229 nan 8.250 nan 0.000 0.475 154 G N 3.920 112.510 108.800 -0.349 0.000 2.162 154 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 154 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 154 G C 0.561 175.344 174.900 -0.195 0.000 0.976 154 G CA 0.447 45.389 45.100 -0.263 0.000 0.655 154 G HN 0.612 nan 8.290 nan 0.000 0.533 155 K N -0.552 119.741 120.400 -0.179 0.000 2.404 155 K HA 0.330 4.652 4.320 0.003 0.000 0.194 155 K C 0.488 177.133 176.600 0.075 0.000 1.023 155 K CA 0.671 56.947 56.287 -0.019 0.000 1.094 155 K CB 0.065 32.597 32.500 0.053 0.000 0.841 155 K HN 0.814 nan 8.250 nan 0.000 0.523 156 F N 0.070 119.960 119.950 -0.100 0.000 2.619 156 F HA 0.517 5.046 4.527 0.003 0.000 0.308 156 F C -2.896 172.867 175.800 -0.063 0.000 1.097 156 F CA -3.003 54.942 58.000 -0.091 0.000 0.953 156 F CB 0.452 39.357 39.000 -0.159 0.000 1.287 156 F HN -0.247 nan 8.300 nan 0.000 0.446 157 P HA 0.034 nan 4.420 nan 0.000 0.267 157 P C -0.745 176.590 177.300 0.058 0.000 1.200 157 P CA 0.034 63.211 63.100 0.129 0.000 0.772 157 P CB 0.767 32.664 31.700 0.328 0.000 0.855 158 D N 0.928 121.299 120.400 -0.049 0.000 2.425 158 D HA 0.113 4.755 4.640 0.003 0.000 0.247 158 D C 0.131 176.273 176.300 -0.262 0.000 1.147 158 D CA 0.168 54.099 54.000 -0.115 0.000 0.879 158 D CB 0.836 41.582 40.800 -0.090 0.000 1.179 158 D HN 0.035 nan 8.370 nan 0.000 0.456 159 V N 4.133 123.934 119.914 -0.188 0.000 2.481 159 V HA 0.226 4.347 4.120 0.003 0.000 0.286 159 V C -2.078 173.964 176.094 -0.086 0.000 1.042 159 V CA -1.822 60.249 62.300 -0.381 0.000 0.928 159 V CB 1.447 33.263 31.823 -0.012 0.000 0.986 159 V HN 0.372 nan 8.190 nan 0.000 0.462 160 P HA 0.233 nan 4.420 nan 0.000 0.262 160 P C 0.888 178.243 177.300 0.093 0.000 1.199 160 P CA 1.360 64.451 63.100 -0.015 0.000 0.763 160 P CB 0.387 32.090 31.700 0.004 0.000 0.790 161 G N 2.047 110.870 108.800 0.039 0.000 2.195 161 G HA2 -0.273 3.688 3.960 0.003 0.000 0.224 161 G HA3 -0.273 3.688 3.960 0.003 0.000 0.224 161 G C 0.366 175.125 174.900 -0.235 0.000 0.990 161 G CA -0.438 44.604 45.100 -0.097 0.000 0.639 161 G HN 0.446 nan 8.290 nan 0.000 0.514 162 F N 1.832 121.777 119.950 -0.008 0.000 2.698 162 F HA 0.284 4.813 4.527 0.003 0.000 0.304 162 F C 2.129 177.744 175.800 -0.308 0.000 1.108 162 F CA 0.633 58.494 58.000 -0.231 0.000 1.263 162 F CB 0.762 39.696 39.000 -0.111 0.000 1.013 162 F HN 0.214 nan 8.300 nan 0.000 0.532 163 S N 0.269 115.979 115.700 0.016 0.000 2.447 163 S HA -0.176 4.296 4.470 0.003 0.000 0.233 163 S C 1.795 176.401 174.600 0.010 0.000 1.006 163 S CA 0.657 58.864 58.200 0.012 0.000 0.957 163 S CB -0.829 62.405 63.200 0.057 0.000 0.773 163 S HN 0.696 nan 8.310 nan 0.000 0.507 164 W N 1.864 123.191 121.300 0.046 0.000 2.678 164 W HA 0.309 4.970 4.660 0.002 0.000 0.256 164 W C -0.273 176.281 176.519 0.059 0.000 1.280 164 W CA -0.416 56.948 57.345 0.031 0.000 1.345 164 W CB -0.921 28.537 29.460 -0.004 0.000 1.118 164 W HN -0.026 nan 8.180 nan 0.000 0.629 165 V N 3.306 122.761 119.914 -0.766 0.000 2.637 165 V HA 0.126 4.247 4.120 0.003 0.000 0.296 165 V C 0.281 176.258 176.094 -0.195 0.000 1.046 165 V CA 0.733 62.621 62.300 -0.686 0.000 1.066 165 V CB 0.939 32.331 31.823 -0.718 0.000 0.968 165 V HN -0.014 nan 8.190 nan 0.000 0.483 166 T N 6.658 121.166 114.554 -0.077 0.000 2.847 166 T HA 0.361 4.712 4.350 0.003 0.000 0.291 166 T C -2.577 172.118 174.700 -0.008 0.000 0.998 166 T CA -1.163 60.926 62.100 -0.018 0.000 0.967 166 T CB 1.523 70.409 68.868 0.029 0.000 0.954 166 T HN 0.435 nan 8.240 nan 0.000 0.441 167 P HA 0.167 nan 4.420 nan 0.000 0.258 167 P C 0.161 177.462 177.300 0.002 0.000 1.187 167 P CA 0.090 63.186 63.100 -0.006 0.000 0.767 167 P CB 0.440 32.126 31.700 -0.022 0.000 0.770 168 A N 5.326 128.153 122.820 0.012 0.000 2.014 168 A HA 0.123 4.444 4.320 0.003 0.000 0.210 168 A C 0.940 178.525 177.584 0.002 0.000 1.188 168 A CA 0.648 52.694 52.037 0.014 0.000 0.731 168 A CB -0.178 18.840 19.000 0.029 0.000 0.858 168 A HN 0.575 nan 8.150 nan 0.000 0.464 169 I N -0.804 119.763 120.570 -0.005 0.000 2.693 169 I HA 0.663 4.835 4.170 0.003 0.000 0.303 169 I C -0.215 175.893 176.117 -0.016 0.000 1.025 169 I CA -0.670 60.623 61.300 -0.012 0.000 1.086 169 I CB 1.367 39.357 38.000 -0.016 0.000 1.268 169 I HN 0.142 nan 8.210 nan 0.000 0.440 170 S N 3.527 119.218 115.700 -0.014 0.000 2.722 170 S HA 0.705 5.177 4.470 0.003 0.000 0.292 170 S C 1.174 175.769 174.600 -0.008 0.000 1.135 170 S CA -0.158 58.033 58.200 -0.014 0.000 1.003 170 S CB 1.437 64.629 63.200 -0.013 0.000 1.067 170 S HN 1.093 nan 8.310 nan 0.000 0.546 171 A N 0.792 123.609 122.820 -0.004 0.000 2.024 171 A HA -0.067 4.255 4.320 0.003 0.000 0.220 171 A C 1.839 179.458 177.584 0.060 0.000 1.164 171 A CA 1.296 53.341 52.037 0.014 0.000 0.643 171 A CB -0.696 18.309 19.000 0.008 0.000 0.806 171 A HN 0.644 nan 8.150 nan 0.000 0.451 172 K N 0.527 120.955 120.400 0.046 0.000 2.432 172 K HA -0.008 4.314 4.320 0.003 0.000 0.196 172 K C 0.247 176.866 176.600 0.032 0.000 1.038 172 K CA 0.745 57.066 56.287 0.056 0.000 0.986 172 K CB -0.143 32.340 32.500 -0.029 0.000 0.782 172 K HN 0.540 nan 8.250 nan 0.000 0.485 173 D N -0.173 120.246 120.400 0.032 0.000 2.368 173 D HA 0.096 4.738 4.640 0.003 0.000 0.218 173 D C 0.152 176.490 176.300 0.063 0.000 1.112 173 D CA -0.010 54.007 54.000 0.029 0.000 0.834 173 D CB 0.699 41.500 40.800 0.001 0.000 0.953 173 D HN 0.142 nan 8.370 nan 0.000 0.505 174 I N 0.510 121.126 120.570 0.077 0.000 2.608 174 I HA 0.317 4.489 4.170 0.003 0.000 0.295 174 I C -1.534 174.604 176.117 0.035 0.000 1.049 174 I CA -0.808 60.495 61.300 0.005 0.000 1.063 174 I CB 2.376 40.276 38.000 -0.165 0.000 1.248 174 I HN -0.399 nan 8.210 nan 0.000 0.424 175 V N 7.147 127.069 119.914 0.013 0.000 2.577 175 V HA 0.399 4.521 4.120 0.003 0.000 0.303 175 V C -1.145 174.985 176.094 0.060 0.000 1.042 175 V CA -0.501 61.837 62.300 0.063 0.000 0.872 175 V CB 1.703 33.627 31.823 0.170 0.000 0.998 175 V HN 0.526 nan 8.190 nan 0.000 0.423 176 Y N 4.700 125.096 120.300 0.160 0.000 2.320 176 Y HA 0.700 5.251 4.550 0.003 0.000 0.324 176 Y C 0.280 176.314 175.900 0.224 0.000 1.190 176 Y CA -0.569 57.649 58.100 0.197 0.000 1.215 176 Y CB 1.492 40.029 38.460 0.128 0.000 1.221 176 Y HN 0.414 nan 8.280 nan 0.000 0.486 177 I N 1.251 122.041 120.570 0.366 0.000 2.571 177 I HA 0.447 4.619 4.170 0.003 0.000 0.289 177 I C 0.386 176.597 176.117 0.156 0.000 1.115 177 I CA -0.494 60.952 61.300 0.242 0.000 1.045 177 I CB 2.168 40.237 38.000 0.115 0.000 1.238 177 I HN 0.797 nan 8.210 nan 0.000 0.424 178 G N 5.070 113.954 108.800 0.139 0.000 2.179 178 G HA2 -0.181 3.781 3.960 0.003 0.000 0.220 178 G HA3 -0.181 3.781 3.960 0.003 0.000 0.220 178 G C 0.165 175.096 174.900 0.051 0.000 0.990 178 G CA -0.676 44.471 45.100 0.079 0.000 0.646 178 G HN 0.471 nan 8.290 nan 0.000 0.517 179 L N 0.592 121.852 121.223 0.062 0.000 2.615 179 L HA 0.241 4.583 4.340 0.003 0.000 0.284 179 L C 1.726 178.574 176.870 -0.037 0.000 1.237 179 L CA 1.488 56.313 54.840 -0.025 0.000 0.905 179 L CB 0.267 42.280 42.059 -0.077 0.000 1.149 179 L HN 0.626 nan 8.230 nan 0.000 0.499 180 R N 0.419 120.869 120.500 -0.084 0.000 2.425 180 R HA 0.147 4.489 4.340 0.003 0.000 0.299 180 R C -0.671 175.586 176.300 -0.073 0.000 0.830 180 R CA -0.376 55.685 56.100 -0.064 0.000 1.052 180 R CB 0.297 30.572 30.300 -0.041 0.000 1.747 180 R HN 0.505 nan 8.270 nan 0.000 0.472 181 D N 1.386 121.730 120.400 -0.093 0.000 2.517 181 D HA 0.244 4.886 4.640 0.003 0.000 0.263 181 D C -1.413 174.908 176.300 0.034 0.000 1.233 181 D CA -0.257 53.736 54.000 -0.012 0.000 0.849 181 D CB 1.686 42.512 40.800 0.044 0.000 1.261 181 D HN 0.060 nan 8.370 nan 0.000 0.516 182 V N 2.556 122.452 119.914 -0.030 0.000 2.384 182 V HA 0.373 4.495 4.120 0.003 0.000 0.287 182 V C 0.410 176.487 176.094 -0.029 0.000 1.020 182 V CA -0.982 61.292 62.300 -0.043 0.000 0.850 182 V CB 1.693 33.454 31.823 -0.104 0.000 0.987 182 V HN 0.309 nan 8.190 nan 0.000 0.436 183 D N 5.796 126.191 120.400 -0.009 0.000 2.368 183 D HA 0.150 4.792 4.640 0.003 0.000 0.240 183 D C -1.430 174.874 176.300 0.008 0.000 1.169 183 D CA -1.358 52.638 54.000 -0.007 0.000 0.906 183 D CB 1.265 42.060 40.800 -0.009 0.000 1.187 183 D HN 0.248 nan 8.370 nan 0.000 0.435 184 P HA -0.103 nan 4.420 nan 0.000 0.215 184 P C 1.369 178.719 177.300 0.083 0.000 1.157 184 P CA 1.470 64.593 63.100 0.039 0.000 0.868 184 P CB 0.155 31.858 31.700 0.005 0.000 0.788 185 G N 0.015 108.838 108.800 0.038 0.000 2.421 185 G HA2 -0.256 3.706 3.960 0.003 0.000 0.216 185 G HA3 -0.256 3.706 3.960 0.003 0.000 0.216 185 G C 1.439 176.383 174.900 0.074 0.000 1.171 185 G CA 0.704 45.834 45.100 0.051 0.000 0.775 185 G HN 0.289 nan 8.290 nan 0.000 0.543 186 E N -0.567 119.643 120.200 0.017 0.000 2.077 186 E HA -0.155 4.197 4.350 0.003 0.000 0.193 186 E C 2.160 178.730 176.600 -0.050 0.000 0.989 186 E CA 0.759 57.136 56.400 -0.040 0.000 0.800 186 E CB -0.335 29.319 29.700 -0.078 0.000 0.746 186 E HN 0.584 nan 8.360 nan 0.000 0.452 187 H N -0.111 118.903 119.070 -0.094 0.000 2.353 187 H HA -0.198 4.360 4.556 0.003 0.000 0.300 187 H C 2.106 177.393 175.328 -0.068 0.000 1.090 187 H CA 1.714 57.688 56.048 -0.124 0.000 1.327 187 H CB -0.097 29.609 29.762 -0.093 0.000 1.383 187 H HN 0.219 nan 8.280 nan 0.000 0.508 188 Y N 1.387 121.617 120.300 -0.115 0.000 2.128 188 Y HA -0.237 4.315 4.550 0.003 0.000 0.284 188 Y C 2.587 178.389 175.900 -0.163 0.000 1.154 188 Y CA 1.893 59.910 58.100 -0.138 0.000 1.149 188 Y CB -0.650 37.775 38.460 -0.058 0.000 0.976 188 Y HN 0.151 nan 8.280 nan 0.000 0.505 189 I N 0.560 121.027 120.570 -0.171 0.000 2.127 189 I HA -0.328 3.844 4.170 0.003 0.000 0.241 189 I C 2.560 178.521 176.117 -0.260 0.000 1.075 189 I CA 2.063 63.232 61.300 -0.219 0.000 1.334 189 I CB -0.661 37.285 38.000 -0.092 0.000 1.040 189 I HN 0.406 nan 8.210 nan 0.000 0.405 190 I N -1.056 119.363 120.570 -0.253 0.000 2.361 190 I HA -0.211 3.961 4.170 0.003 0.000 0.251 190 I C 2.341 178.319 176.117 -0.231 0.000 1.133 190 I CA 1.431 62.600 61.300 -0.219 0.000 1.413 190 I CB -0.467 37.364 38.000 -0.282 0.000 1.073 190 I HN 0.088 nan 8.210 nan 0.000 0.424 191 K N 1.388 121.570 120.400 -0.363 0.000 2.031 191 K HA -0.025 4.297 4.320 0.003 0.000 0.205 191 K C 2.188 178.623 176.600 -0.276 0.000 1.049 191 K CA 1.904 58.005 56.287 -0.311 0.000 0.939 191 K CB -0.932 31.319 32.500 -0.416 0.000 0.717 191 K HN 0.381 nan 8.250 nan 0.000 0.438 192 T N 2.104 116.412 114.554 -0.410 0.000 2.746 192 T HA -0.100 4.252 4.350 0.003 0.000 0.267 192 T C 1.713 176.283 174.700 -0.217 0.000 1.039 192 T CA 1.013 62.887 62.100 -0.377 0.000 1.142 192 T CB -0.106 68.395 68.868 -0.611 0.000 0.866 192 T HN -0.041 nan 8.240 nan 0.000 0.444 193 L N 0.420 121.531 121.223 -0.186 0.000 2.554 193 L HA 0.320 4.662 4.340 0.003 0.000 0.226 193 L C 1.819 178.652 176.870 -0.062 0.000 1.137 193 L CA 0.675 55.453 54.840 -0.104 0.000 0.863 193 L CB -0.999 41.010 42.059 -0.084 0.000 0.985 193 L HN 0.486 nan 8.230 nan 0.000 0.451 194 G N 0.258 109.017 108.800 -0.069 0.000 2.246 194 G HA2 -0.297 3.665 3.960 0.003 0.000 0.273 194 G HA3 -0.297 3.665 3.960 0.003 0.000 0.273 194 G C 0.362 175.266 174.900 0.006 0.000 1.055 194 G CA 0.056 45.137 45.100 -0.032 0.000 0.851 194 G HN 0.302 nan 8.290 nan 0.000 0.500 195 I N -0.043 120.542 120.570 0.025 0.000 2.496 195 I HA 0.199 4.371 4.170 0.003 0.000 0.285 195 I C 0.903 177.060 176.117 0.066 0.000 1.080 195 I CA -0.511 60.834 61.300 0.074 0.000 1.404 195 I CB 0.903 38.976 38.000 0.123 0.000 1.403 195 I HN 0.061 nan 8.210 nan 0.000 0.539 196 K N 7.440 127.790 120.400 -0.083 0.000 2.368 196 K HA 0.223 4.545 4.320 0.003 0.000 0.282 196 K C -1.188 175.316 176.600 -0.161 0.000 1.035 196 K CA 0.242 56.298 56.287 -0.385 0.000 0.973 196 K CB 0.307 32.242 32.500 -0.942 0.000 0.957 196 K HN 0.428 nan 8.250 nan 0.000 0.474 197 Y N 1.038 121.105 120.300 -0.389 0.000 2.609 197 Y HA 0.625 5.177 4.550 0.003 0.000 0.336 197 Y C -1.528 174.040 175.900 -0.553 0.000 1.129 197 Y CA -1.575 56.379 58.100 -0.243 0.000 1.040 197 Y CB 1.014 39.435 38.460 -0.065 0.000 1.310 197 Y HN 0.290 nan 8.280 nan 0.000 0.460 198 F N 2.212 122.242 119.950 0.134 0.000 2.532 198 F HA 0.532 5.061 4.527 0.003 0.000 0.365 198 F C 0.297 176.183 175.800 0.143 0.000 1.112 198 F CA -0.739 57.292 58.000 0.053 0.000 1.082 198 F CB 1.579 40.577 39.000 -0.003 0.000 1.319 198 F HN 0.726 nan 8.300 nan 0.000 0.457 199 S N 2.326 118.200 115.700 0.291 0.000 2.641 199 S HA 0.231 4.703 4.470 0.003 0.000 0.261 199 S C 1.443 176.127 174.600 0.140 0.000 1.257 199 S CA -0.791 57.524 58.200 0.191 0.000 0.983 199 S CB 0.767 64.062 63.200 0.159 0.000 0.990 199 S HN 0.487 nan 8.310 nan 0.000 0.572 200 M N 1.218 120.870 119.600 0.086 0.000 2.267 200 M HA -0.082 4.400 4.480 0.003 0.000 0.263 200 M C 2.474 178.813 176.300 0.065 0.000 1.063 200 M CA 2.057 57.397 55.300 0.067 0.000 1.090 200 M CB -2.361 30.266 32.600 0.044 0.000 1.392 200 M HN 1.031 nan 8.290 nan 0.000 0.422 201 T N -1.150 113.444 114.554 0.067 0.000 2.867 201 T HA -0.128 4.224 4.350 0.003 0.000 0.268 201 T C 1.589 176.328 174.700 0.065 0.000 1.057 201 T CA 1.553 63.687 62.100 0.056 0.000 1.136 201 T CB 0.076 68.971 68.868 0.046 0.000 0.874 201 T HN 0.268 nan 8.240 nan 0.000 0.466 202 E N 0.607 120.866 120.200 0.098 0.000 2.152 202 E HA 0.061 4.413 4.350 0.003 0.000 0.192 202 E C 2.331 178.993 176.600 0.103 0.000 0.983 202 E CA 0.702 57.175 56.400 0.122 0.000 0.818 202 E CB -0.431 29.399 29.700 0.216 0.000 0.758 202 E HN 0.408 nan 8.360 nan 0.000 0.467 203 V N 1.485 121.453 119.914 0.089 0.000 2.358 203 V HA -0.234 3.888 4.120 0.003 0.000 0.246 203 V C 1.467 177.567 176.094 0.010 0.000 1.047 203 V CA 1.887 64.204 62.300 0.028 0.000 1.035 203 V CB -0.428 31.414 31.823 0.031 0.000 0.658 203 V HN 0.216 nan 8.190 nan 0.000 0.452 204 D N 0.059 120.474 120.400 0.025 0.000 2.097 204 D HA -0.189 4.453 4.640 0.003 0.000 0.195 204 D C 2.152 178.456 176.300 0.008 0.000 0.989 204 D CA 1.585 55.594 54.000 0.015 0.000 0.827 204 D CB -0.210 40.603 40.800 0.021 0.000 0.966 204 D HN 0.444 nan 8.370 nan 0.000 0.456 205 K N 0.418 120.829 120.400 0.017 0.000 2.025 205 K HA -0.073 4.249 4.320 0.003 0.000 0.207 205 K C 2.103 178.704 176.600 0.002 0.000 1.049 205 K CA 0.885 57.180 56.287 0.012 0.000 0.933 205 K CB -0.040 32.473 32.500 0.022 0.000 0.714 205 K HN 0.118 nan 8.250 nan 0.000 0.438 206 L N -0.306 120.916 121.223 -0.000 0.000 2.354 206 L HA 0.220 4.562 4.340 0.003 0.000 0.212 206 L C 0.739 177.577 176.870 -0.054 0.000 1.091 206 L CA 0.243 55.070 54.840 -0.022 0.000 0.828 206 L CB -0.011 42.037 42.059 -0.019 0.000 0.973 206 L HN 0.508 nan 8.230 nan 0.000 0.461 207 G N 0.393 109.155 108.800 -0.063 0.000 2.785 207 G HA2 -0.224 3.738 3.960 0.003 0.000 0.686 207 G HA3 -0.224 3.738 3.960 0.003 0.000 0.686 207 G C 0.044 174.859 174.900 -0.143 0.000 1.155 207 G CA -0.257 44.784 45.100 -0.098 0.000 0.760 207 G HN 0.008 nan 8.290 nan 0.000 0.624 208 I N 2.353 122.817 120.570 -0.176 0.000 2.335 208 I HA 0.034 4.206 4.170 0.003 0.000 0.251 208 I C 2.571 178.554 176.117 -0.224 0.000 1.129 208 I CA 3.087 64.273 61.300 -0.191 0.000 1.402 208 I CB -0.551 37.348 38.000 -0.168 0.000 1.069 208 I HN 0.941 nan 8.210 nan 0.000 0.424 209 G N -0.086 108.505 108.800 -0.348 0.000 2.446 209 G HA2 -0.351 3.611 3.960 0.003 0.000 0.217 209 G HA3 -0.351 3.611 3.960 0.003 0.000 0.217 209 G C 1.743 176.607 174.900 -0.061 0.000 1.168 209 G CA 1.066 46.035 45.100 -0.219 0.000 0.771 209 G HN 0.324 nan 8.290 nan 0.000 0.551 210 K N 0.243 120.581 120.400 -0.104 0.000 2.155 210 K HA 0.096 4.418 4.320 0.003 0.000 0.203 210 K C 2.463 178.952 176.600 -0.184 0.000 1.052 210 K CA 0.735 56.967 56.287 -0.091 0.000 0.948 210 K CB -0.528 31.932 32.500 -0.067 0.000 0.728 210 K HN 0.171 nan 8.250 nan 0.000 0.448 211 V N 0.748 120.489 119.914 -0.287 0.000 2.295 211 V HA -0.261 3.861 4.120 0.003 0.000 0.246 211 V C 2.253 177.989 176.094 -0.597 0.000 1.049 211 V CA 1.665 63.592 62.300 -0.622 0.000 1.024 211 V CB -0.424 31.048 31.823 -0.585 0.000 0.648 211 V HN 0.341 nan 8.190 nan 0.000 0.447 212 M N -0.776 118.612 119.600 -0.354 0.000 2.175 212 M HA -0.134 4.348 4.480 0.003 0.000 0.264 212 M C 2.091 178.114 176.300 -0.461 0.000 1.063 212 M CA 1.372 56.392 55.300 -0.467 0.000 1.119 212 M CB -1.254 31.200 32.600 -0.243 0.000 1.377 212 M HN 0.431 nan 8.290 nan 0.000 0.415 213 E N 0.321 120.428 120.200 -0.155 0.000 2.058 213 E HA -0.204 4.148 4.350 0.003 0.000 0.194 213 E C 1.896 178.501 176.600 0.009 0.000 0.997 213 E CA 1.324 57.729 56.400 0.009 0.000 0.801 213 E CB 0.121 29.837 29.700 0.027 0.000 0.746 213 E HN 0.528 nan 8.360 nan 0.000 0.450 214 E N -0.772 119.392 120.200 -0.061 0.000 2.152 214 E HA -0.132 4.219 4.350 0.003 0.000 0.192 214 E C 2.179 178.853 176.600 0.123 0.000 0.983 214 E CA 1.411 57.844 56.400 0.054 0.000 0.818 214 E CB 0.045 29.810 29.700 0.108 0.000 0.758 214 E HN 0.359 nan 8.360 nan 0.000 0.467 215 T N -1.028 113.501 114.554 -0.042 0.000 2.904 215 T HA -0.106 4.246 4.350 0.003 0.000 0.267 215 T C 1.626 176.426 174.700 0.167 0.000 1.059 215 T CA 0.670 62.820 62.100 0.084 0.000 1.137 215 T CB -0.266 68.557 68.868 -0.075 0.000 0.879 215 T HN -0.039 nan 8.240 nan 0.000 0.467 216 F N 2.877 122.894 119.950 0.112 0.000 2.163 216 F HA 0.095 4.624 4.527 0.003 0.000 0.297 216 F C 3.113 178.967 175.800 0.090 0.000 1.094 216 F CA 0.655 58.704 58.000 0.082 0.000 1.290 216 F CB -1.197 37.827 39.000 0.040 0.000 1.017 216 F HN 0.389 nan 8.300 nan 0.000 0.483 217 S N -0.963 114.908 115.700 0.285 0.000 2.423 217 S HA -0.251 4.221 4.470 0.003 0.000 0.231 217 S C 1.971 176.687 174.600 0.194 0.000 1.014 217 S CA 0.894 59.211 58.200 0.194 0.000 0.965 217 S CB -1.293 62.000 63.200 0.155 0.000 0.785 217 S HN 0.467 nan 8.310 nan 0.000 0.495 218 Y N 1.953 122.321 120.300 0.112 0.000 2.206 218 Y HA 0.249 4.801 4.550 0.003 0.000 0.292 218 Y C 1.877 177.827 175.900 0.082 0.000 1.123 218 Y CA 1.176 59.327 58.100 0.086 0.000 1.142 218 Y CB -0.216 38.299 38.460 0.091 0.000 1.006 218 Y HN 0.206 nan 8.280 nan 0.000 0.518 219 L N -0.687 120.616 121.223 0.133 0.000 2.249 219 L HA 0.001 4.343 4.340 0.003 0.000 0.207 219 L C 1.397 178.276 176.870 0.015 0.000 1.090 219 L CA 0.611 55.468 54.840 0.027 0.000 0.802 219 L CB -0.052 42.120 42.059 0.189 0.000 0.947 219 L HN 0.206 nan 8.230 nan 0.000 0.453 220 L N -1.437 119.828 121.223 0.071 0.000 2.766 220 L HA 0.282 4.624 4.340 0.003 0.000 0.242 220 L C 2.280 179.157 176.870 0.012 0.000 1.136 220 L CA 0.083 54.939 54.840 0.027 0.000 0.933 220 L CB -0.133 41.937 42.059 0.018 0.000 1.241 220 L HN 0.106 nan 8.230 nan 0.000 0.522 221 G N 0.766 109.578 108.800 0.021 0.000 2.469 221 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 221 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 221 G C 1.796 176.692 174.900 -0.006 0.000 1.150 221 G CA 0.735 45.845 45.100 0.016 0.000 0.763 221 G HN 0.252 nan 8.290 nan 0.000 0.561 222 R N -0.631 119.853 120.500 -0.027 0.000 2.055 222 R HA 0.168 4.510 4.340 0.003 0.000 0.221 222 R C 0.247 176.532 176.300 -0.024 0.000 1.154 222 R CA 0.667 56.751 56.100 -0.028 0.000 0.975 222 R CB 0.102 30.377 30.300 -0.042 0.000 0.869 222 R HN 0.128 nan 8.270 nan 0.000 0.437 223 K N 1.294 121.677 120.400 -0.029 0.000 2.371 223 K HA 0.291 4.613 4.320 0.003 0.000 0.251 223 K C -0.945 175.640 176.600 -0.025 0.000 0.934 223 K CA -0.903 55.370 56.287 -0.024 0.000 0.798 223 K CB 2.171 34.657 32.500 -0.022 0.000 1.204 223 K HN -0.263 nan 8.250 nan 0.000 0.427 224 K N 3.323 123.708 120.400 -0.026 0.000 2.258 224 K HA 0.272 4.594 4.320 0.003 0.000 0.284 224 K C 0.409 176.992 176.600 -0.028 0.000 1.051 224 K CA -0.215 56.051 56.287 -0.036 0.000 0.923 224 K CB 0.764 33.237 32.500 -0.045 0.000 1.046 224 K HN 0.660 nan 8.250 nan 0.000 0.474 225 R N 1.714 122.196 120.500 -0.030 0.000 2.799 225 R HA 0.574 4.916 4.340 0.003 0.000 0.270 225 R C -2.903 173.373 176.300 -0.039 0.000 1.010 225 R CA -2.223 53.863 56.100 -0.024 0.000 0.916 225 R CB 0.113 30.406 30.300 -0.011 0.000 1.228 225 R HN 0.180 nan 8.270 nan 0.000 0.469 226 P HA 0.150 nan 4.420 nan 0.000 0.266 226 P C -0.524 176.768 177.300 -0.013 0.000 1.195 226 P CA 0.102 63.152 63.100 -0.084 0.000 0.768 226 P CB 0.442 32.015 31.700 -0.211 0.000 0.838 227 I N 2.240 122.830 120.570 0.033 0.000 2.441 227 I HA 0.289 4.461 4.170 0.003 0.000 0.295 227 I C 0.227 176.447 176.117 0.171 0.000 0.994 227 I CA -0.593 60.760 61.300 0.089 0.000 1.144 227 I CB 1.238 39.284 38.000 0.078 0.000 1.314 227 I HN 0.417 nan 8.210 nan 0.000 0.445 228 H N 6.118 125.257 119.070 0.115 0.000 2.587 228 H HA 0.489 5.047 4.556 0.003 0.000 0.325 228 H C -1.338 174.075 175.328 0.141 0.000 1.012 228 H CA -0.740 55.419 56.048 0.185 0.000 1.213 228 H CB 1.419 31.289 29.762 0.179 0.000 1.431 228 H HN 0.420 nan 8.280 nan 0.000 0.492 229 L N 4.713 125.936 121.223 0.000 0.000 2.265 229 L HA 0.411 4.752 4.340 0.003 0.000 0.289 229 L C -0.715 176.197 176.870 0.070 0.000 1.033 229 L CA 0.017 54.903 54.840 0.076 0.000 0.814 229 L CB 1.259 43.346 42.059 0.046 0.000 1.203 229 L HN 0.542 nan 8.230 nan 0.000 0.423 230 S N 5.208 120.975 115.700 0.112 0.000 2.448 230 S HA 0.495 4.966 4.470 0.003 0.000 0.320 230 S C -0.976 173.512 174.600 -0.187 0.000 1.071 230 S CA -0.380 57.803 58.200 -0.028 0.000 1.113 230 S CB -0.008 63.049 63.200 -0.238 0.000 0.972 230 S HN 0.448 nan 8.310 nan 0.000 0.465 231 F N 4.790 124.607 119.950 -0.222 0.000 2.347 231 F HA 0.361 4.889 4.527 0.003 0.000 0.366 231 F C -0.008 175.629 175.800 -0.271 0.000 1.107 231 F CA -1.381 56.499 58.000 -0.200 0.000 1.058 231 F CB 0.871 39.796 39.000 -0.126 0.000 1.236 231 F HN 0.459 nan 8.300 nan 0.000 0.456 232 D N 4.656 125.003 120.400 -0.088 0.000 2.295 232 D HA 0.052 4.694 4.640 0.003 0.000 0.248 232 D C 1.043 177.480 176.300 0.228 0.000 1.154 232 D CA 0.145 54.111 54.000 -0.057 0.000 0.857 232 D CB 1.885 42.708 40.800 0.037 0.000 1.117 232 D HN 0.437 nan 8.370 nan 0.000 0.468 233 V N 3.729 123.769 119.914 0.209 0.000 2.688 233 V HA -0.262 3.860 4.120 0.003 0.000 0.256 233 V C 1.457 177.685 176.094 0.223 0.000 1.084 233 V CA 2.309 64.751 62.300 0.237 0.000 1.103 233 V CB -0.437 31.452 31.823 0.110 0.000 0.688 233 V HN 0.674 nan 8.190 nan 0.000 0.480 234 D N -0.656 119.858 120.400 0.189 0.000 2.378 234 D HA 0.026 4.667 4.640 0.003 0.000 0.227 234 D C 1.871 178.256 176.300 0.143 0.000 1.012 234 D CA 0.917 55.023 54.000 0.176 0.000 0.905 234 D CB -0.440 40.488 40.800 0.214 0.000 0.895 234 D HN 0.358 nan 8.370 nan 0.000 0.532 235 G N 0.078 108.970 108.800 0.155 0.000 2.443 235 G HA2 -0.006 3.956 3.960 0.003 0.000 0.219 235 G HA3 -0.006 3.956 3.960 0.003 0.000 0.219 235 G C 0.754 175.736 174.900 0.137 0.000 1.131 235 G CA 0.058 45.210 45.100 0.086 0.000 0.775 235 G HN 0.285 nan 8.290 nan 0.000 0.547 236 L N 0.537 121.894 121.223 0.225 0.000 2.421 236 L HA 0.252 4.593 4.340 0.003 0.000 0.263 236 L C 0.262 177.282 176.870 0.250 0.000 1.122 236 L CA -0.869 54.125 54.840 0.258 0.000 0.804 236 L CB 0.982 43.223 42.059 0.303 0.000 1.150 236 L HN 0.088 nan 8.230 nan 0.000 0.457 237 D N 2.092 122.681 120.400 0.314 0.000 2.472 237 D HA -0.000 4.642 4.640 0.003 0.000 0.237 237 D C -1.761 174.617 176.300 0.130 0.000 1.141 237 D CA -1.111 53.011 54.000 0.203 0.000 0.875 237 D CB 1.780 42.699 40.800 0.198 0.000 1.192 237 D HN 0.245 nan 8.370 nan 0.000 0.450 238 P HA -0.132 nan 4.420 nan 0.000 0.222 238 P C 1.388 178.646 177.300 -0.069 0.000 1.142 238 P CA 0.386 63.495 63.100 0.014 0.000 0.788 238 P CB 0.310 32.014 31.700 0.007 0.000 0.767 239 V N -2.187 117.592 119.914 -0.226 0.000 2.809 239 V HA -0.165 3.957 4.120 0.003 0.000 0.256 239 V C 1.569 177.368 176.094 -0.490 0.000 1.080 239 V CA 1.704 63.743 62.300 -0.435 0.000 1.102 239 V CB -0.887 30.517 31.823 -0.699 0.000 0.705 239 V HN 0.034 nan 8.190 nan 0.000 0.475 240 F N -0.170 119.819 119.950 0.064 0.000 2.553 240 F HA 0.143 4.672 4.527 0.003 0.000 0.282 240 F C 1.526 177.376 175.800 0.083 0.000 1.089 240 F CA 0.814 58.866 58.000 0.085 0.000 1.411 240 F CB -0.259 38.830 39.000 0.148 0.000 1.125 240 F HN 0.145 nan 8.300 nan 0.000 0.610 241 T N -1.579 113.114 114.554 0.233 0.000 3.514 241 T HA 0.264 4.616 4.350 0.003 0.000 0.259 241 T C -1.983 172.779 174.700 0.104 0.000 1.466 241 T CA -1.603 60.594 62.100 0.162 0.000 1.562 241 T CB 0.672 69.646 68.868 0.176 0.000 0.924 241 T HN -0.104 nan 8.240 nan 0.000 0.678 242 P HA 0.023 nan 4.420 nan 0.000 0.218 242 P C 0.813 178.142 177.300 0.048 0.000 1.149 242 P CA 0.553 63.679 63.100 0.042 0.000 0.817 242 P CB -0.070 31.640 31.700 0.016 0.000 0.785 243 A N 0.814 123.665 122.820 0.051 0.000 3.026 243 A HA 0.388 4.710 4.320 0.003 0.000 0.272 243 A C 0.156 177.773 177.584 0.055 0.000 1.782 243 A CA 0.191 52.256 52.037 0.046 0.000 1.451 243 A CB -1.258 17.766 19.000 0.040 0.000 1.081 243 A HN 0.249 nan 8.150 nan 0.000 0.611 244 T N -2.166 112.425 114.554 0.062 0.000 2.864 244 T HA 0.551 4.903 4.350 0.003 0.000 0.299 244 T C 1.219 175.960 174.700 0.068 0.000 1.166 244 T CA -0.066 62.078 62.100 0.073 0.000 1.007 244 T CB 1.537 70.465 68.868 0.100 0.000 1.219 244 T HN 0.337 nan 8.240 nan 0.000 0.506 245 G N 0.365 109.207 108.800 0.069 0.000 2.421 245 G HA2 0.153 4.115 3.960 0.003 0.000 0.217 245 G HA3 0.153 4.115 3.960 0.003 0.000 0.217 245 G C 0.437 175.374 174.900 0.063 0.000 1.143 245 G CA 0.407 45.540 45.100 0.055 0.000 0.784 245 G HN 0.745 nan 8.290 nan 0.000 0.541 246 T N 2.580 117.193 114.554 0.099 0.000 3.410 246 T HA 0.371 4.723 4.350 0.003 0.000 0.328 246 T C -2.819 172.004 174.700 0.205 0.000 1.567 246 T CA -0.973 61.206 62.100 0.132 0.000 1.626 246 T CB 2.115 71.029 68.868 0.077 0.000 0.939 246 T HN 0.082 nan 8.240 nan 0.000 0.656 247 P HA 0.397 nan 4.420 nan 0.000 0.275 247 P C -0.777 176.583 177.300 0.101 0.000 1.227 247 P CA -0.310 62.859 63.100 0.114 0.000 0.781 247 P CB 1.329 33.075 31.700 0.076 0.000 0.906 248 V N 3.733 123.692 119.914 0.075 0.000 2.525 248 V HA 0.177 4.299 4.120 0.003 0.000 0.299 248 V C 0.760 176.872 176.094 0.029 0.000 1.034 248 V CA -1.006 61.320 62.300 0.044 0.000 0.863 248 V CB 1.776 33.602 31.823 0.004 0.000 0.999 248 V HN 0.526 nan 8.190 nan 0.000 0.423 249 V N 1.876 121.803 119.914 0.023 0.000 3.096 249 V HA 0.731 4.853 4.120 0.003 0.000 0.306 249 V C 1.180 177.287 176.094 0.021 0.000 1.088 249 V CA 0.655 62.965 62.300 0.017 0.000 1.129 249 V CB 0.531 32.358 31.823 0.008 0.000 1.014 249 V HN 2.003 nan 8.190 nan 0.000 0.486 250 G N 1.535 110.352 108.800 0.028 0.000 2.212 250 G HA2 0.020 3.982 3.960 0.003 0.000 0.255 250 G HA3 0.020 3.982 3.960 0.003 0.000 0.255 250 G C 0.390 175.323 174.900 0.054 0.000 1.062 250 G CA 0.225 45.347 45.100 0.037 0.000 0.815 250 G HN 1.789 nan 8.290 nan 0.000 0.497 251 G N -1.246 107.602 108.800 0.081 0.000 2.583 251 G HA2 0.699 4.661 3.960 0.003 0.000 0.280 251 G HA3 0.699 4.661 3.960 0.003 0.000 0.280 251 G C 0.498 175.480 174.900 0.137 0.000 1.376 251 G CA -1.106 44.054 45.100 0.099 0.000 1.043 251 G HN 0.650 nan 8.290 nan 0.000 0.538 252 L N 0.706 122.012 121.223 0.137 0.000 2.461 252 L HA 0.247 4.589 4.340 0.003 0.000 0.272 252 L C 1.268 178.246 176.870 0.180 0.000 1.197 252 L CA -0.386 54.531 54.840 0.127 0.000 0.836 252 L CB 1.003 43.125 42.059 0.106 0.000 1.105 252 L HN 0.638 nan 8.230 nan 0.000 0.477 253 S N 1.056 116.817 115.700 0.102 0.000 2.681 253 S HA 0.100 4.572 4.470 0.003 0.000 0.270 253 S C 0.784 175.175 174.600 -0.350 0.000 1.209 253 S CA -0.517 57.672 58.200 -0.017 0.000 0.988 253 S CB 0.599 63.817 63.200 0.030 0.000 1.006 253 S HN 0.575 nan 8.310 nan 0.000 0.558 254 Y N 1.405 120.999 120.300 -1.176 0.000 2.165 254 Y HA -0.145 4.407 4.550 0.003 0.000 0.286 254 Y C 2.587 178.282 175.900 -0.341 0.000 1.155 254 Y CA 1.893 59.512 58.100 -0.800 0.000 1.164 254 Y CB -0.249 37.635 38.460 -0.960 0.000 0.978 254 Y HN 0.675 nan 8.280 nan 0.000 0.513 255 R N 0.172 120.596 120.500 -0.127 0.000 2.083 255 R HA -0.182 4.160 4.340 0.003 0.000 0.237 255 R C 2.205 178.485 176.300 -0.033 0.000 1.137 255 R CA 2.045 58.120 56.100 -0.041 0.000 0.951 255 R CB -0.342 29.962 30.300 0.007 0.000 0.851 255 R HN 0.491 nan 8.270 nan 0.000 0.434 256 E N -0.587 119.595 120.200 -0.030 0.000 2.110 256 E HA -0.123 4.229 4.350 0.003 0.000 0.193 256 E C 2.060 178.699 176.600 0.065 0.000 0.988 256 E CA 1.023 57.441 56.400 0.030 0.000 0.804 256 E CB -0.141 29.567 29.700 0.013 0.000 0.745 256 E HN 0.501 nan 8.360 nan 0.000 0.458 257 G N 1.282 110.082 108.800 -0.000 0.000 2.402 257 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 257 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 257 G C 1.572 176.455 174.900 -0.029 0.000 1.162 257 G CA 0.346 45.482 45.100 0.061 0.000 0.777 257 G HN 0.086 nan 8.290 nan 0.000 0.539 258 L N -1.053 120.067 121.223 -0.172 0.000 2.093 258 L HA -0.041 4.301 4.340 0.003 0.000 0.208 258 L C 2.570 179.409 176.870 -0.052 0.000 1.085 258 L CA 0.962 55.696 54.840 -0.178 0.000 0.755 258 L CB -0.389 41.525 42.059 -0.242 0.000 0.904 258 L HN 0.290 nan 8.230 nan 0.000 0.435 259 Y N 0.714 120.969 120.300 -0.075 0.000 2.224 259 Y HA -0.243 4.309 4.550 0.003 0.000 0.289 259 Y C 2.362 178.260 175.900 -0.004 0.000 1.146 259 Y CA 1.436 59.517 58.100 -0.032 0.000 1.182 259 Y CB -0.087 38.353 38.460 -0.034 0.000 0.983 259 Y HN 0.018 nan 8.280 nan 0.000 0.524 260 I N -0.421 120.189 120.570 0.067 0.000 2.179 260 I HA -0.358 3.814 4.170 0.003 0.000 0.242 260 I C 2.471 178.592 176.117 0.007 0.000 1.088 260 I CA 2.056 63.379 61.300 0.038 0.000 1.357 260 I CB -0.725 37.343 38.000 0.115 0.000 1.051 260 I HN 0.350 nan 8.210 nan 0.000 0.409 261 T N -1.922 112.636 114.554 0.007 0.000 2.821 261 T HA -0.149 4.203 4.350 0.003 0.000 0.267 261 T C 1.641 176.311 174.700 -0.050 0.000 1.046 261 T CA 1.145 63.228 62.100 -0.028 0.000 1.139 261 T CB -0.465 68.344 68.868 -0.099 0.000 0.871 261 T HN 0.389 nan 8.240 nan 0.000 0.454 262 E N 0.835 120.973 120.200 -0.105 0.000 2.077 262 E HA -0.126 4.226 4.350 0.003 0.000 0.193 262 E C 2.534 179.105 176.600 -0.049 0.000 0.989 262 E CA 1.052 57.398 56.400 -0.091 0.000 0.800 262 E CB -0.041 29.560 29.700 -0.165 0.000 0.746 262 E HN 0.464 nan 8.360 nan 0.000 0.452 263 E N 0.547 120.656 120.200 -0.151 0.000 2.106 263 E HA -0.124 4.228 4.350 0.003 0.000 0.192 263 E C 2.122 178.805 176.600 0.137 0.000 0.984 263 E CA 0.652 57.039 56.400 -0.020 0.000 0.806 263 E CB -0.076 29.613 29.700 -0.018 0.000 0.750 263 E HN 0.347 nan 8.360 nan 0.000 0.458 264 I N 0.339 121.009 120.570 0.167 0.000 2.315 264 I HA -0.281 3.891 4.170 0.003 0.000 0.248 264 I C 2.441 178.553 176.117 -0.008 0.000 1.117 264 I CA 0.915 62.299 61.300 0.140 0.000 1.404 264 I CB -0.278 37.800 38.000 0.130 0.000 1.071 264 I HN 0.082 nan 8.210 nan 0.000 0.419 265 Y N 2.165 122.410 120.300 -0.091 0.000 2.181 265 Y HA -0.271 4.281 4.550 0.003 0.000 0.288 265 Y C 2.329 178.185 175.900 -0.073 0.000 1.146 265 Y CA 1.655 59.698 58.100 -0.095 0.000 1.164 265 Y CB -0.272 38.134 38.460 -0.090 0.000 0.982 265 Y HN -0.041 nan 8.280 nan 0.000 0.515 266 K N -0.395 119.902 120.400 -0.172 0.000 2.280 266 K HA -0.136 4.186 4.320 0.003 0.000 0.202 266 K C 2.008 178.424 176.600 -0.307 0.000 1.047 266 K CA 1.600 57.740 56.287 -0.245 0.000 0.942 266 K CB -0.310 32.150 32.500 -0.067 0.000 0.739 266 K HN 0.603 nan 8.250 nan 0.000 0.457 267 T N -2.801 111.549 114.554 -0.340 0.000 2.951 267 T HA -0.007 4.345 4.350 0.003 0.000 0.268 267 T C 1.631 176.156 174.700 -0.291 0.000 1.073 267 T CA 0.915 62.787 62.100 -0.380 0.000 1.134 267 T CB -0.238 68.329 68.868 -0.503 0.000 0.884 267 T HN 0.342 nan 8.240 nan 0.000 0.479 268 G N 1.136 109.749 108.800 -0.312 0.000 2.168 268 G HA2 -0.234 3.728 3.960 0.003 0.000 0.263 268 G HA3 -0.234 3.728 3.960 0.003 0.000 0.263 268 G C 0.567 175.377 174.900 -0.150 0.000 0.977 268 G CA 0.497 45.449 45.100 -0.247 0.000 0.659 268 G HN 0.599 nan 8.290 nan 0.000 0.533 269 L N -0.448 120.684 121.223 -0.151 0.000 2.693 269 L HA 0.428 4.769 4.340 0.003 0.000 0.235 269 L C 1.166 178.002 176.870 -0.058 0.000 1.127 269 L CA -0.642 54.138 54.840 -0.100 0.000 0.914 269 L CB 0.309 42.300 42.059 -0.114 0.000 1.193 269 L HN 0.254 nan 8.230 nan 0.000 0.502 270 L N -0.354 120.836 121.223 -0.055 0.000 2.513 270 L HA -0.029 4.313 4.340 0.003 0.000 0.272 270 L C 1.044 177.922 176.870 0.012 0.000 1.187 270 L CA 0.979 55.803 54.840 -0.027 0.000 0.895 270 L CB 1.124 43.135 42.059 -0.080 0.000 1.147 270 L HN -0.029 nan 8.230 nan 0.000 0.483 271 S N 2.322 118.049 115.700 0.046 0.000 2.670 271 S HA 0.490 4.962 4.470 0.003 0.000 0.241 271 S C 0.324 174.892 174.600 -0.052 0.000 1.077 271 S CA 0.294 58.523 58.200 0.048 0.000 0.899 271 S CB 0.147 63.426 63.200 0.131 0.000 0.835 271 S HN 0.906 nan 8.310 nan 0.000 0.481 272 G N 1.127 109.917 108.800 -0.017 0.000 2.667 272 G HA2 0.640 4.602 3.960 0.003 0.000 0.298 272 G HA3 0.640 4.602 3.960 0.003 0.000 0.298 272 G C -2.079 172.567 174.900 -0.423 0.000 1.377 272 G CA -0.385 44.558 45.100 -0.262 0.000 0.964 272 G HN 0.295 nan 8.290 nan 0.000 0.493 273 L N 1.403 122.439 121.223 -0.312 0.000 2.455 273 L HA 0.567 4.908 4.340 0.003 0.000 0.264 273 L C -1.589 175.226 176.870 -0.091 0.000 0.968 273 L CA -0.839 53.880 54.840 -0.201 0.000 0.827 273 L CB 2.540 44.562 42.059 -0.062 0.000 1.317 273 L HN 0.457 nan 8.230 nan 0.000 0.407 274 D N 5.264 125.648 120.400 -0.027 0.000 2.646 274 D HA 0.455 5.097 4.640 0.003 0.000 0.245 274 D C -0.546 175.760 176.300 0.009 0.000 1.099 274 D CA -0.260 53.761 54.000 0.035 0.000 0.849 274 D CB 3.057 43.915 40.800 0.097 0.000 1.448 274 D HN 0.210 nan 8.370 nan 0.000 0.489 275 I N 3.034 123.599 120.570 -0.008 0.000 2.502 275 I HA 0.235 4.407 4.170 0.003 0.000 0.276 275 I C -0.157 175.935 176.117 -0.042 0.000 1.057 275 I CA -0.377 60.903 61.300 -0.033 0.000 1.163 275 I CB 0.447 38.419 38.000 -0.048 0.000 1.288 275 I HN 0.173 nan 8.210 nan 0.000 0.479 276 M N 4.161 123.699 119.600 -0.102 0.000 2.654 276 M HA 0.451 4.933 4.480 0.003 0.000 0.310 276 M C 0.796 177.050 176.300 -0.077 0.000 1.211 276 M CA -0.318 54.899 55.300 -0.138 0.000 0.947 276 M CB 1.062 33.422 32.600 -0.400 0.000 1.647 276 M HN 0.318 nan 8.290 nan 0.000 0.481 277 E N -1.025 119.162 120.200 -0.022 0.000 3.070 277 E HA -0.122 4.230 4.350 0.003 0.000 0.285 277 E C -0.882 175.745 176.600 0.044 0.000 0.972 277 E CA 0.274 56.693 56.400 0.031 0.000 0.915 277 E CB -2.198 27.533 29.700 0.052 0.000 1.466 277 E HN 0.511 nan 8.360 nan 0.000 0.432 278 V N 2.149 122.084 119.914 0.035 0.000 2.405 278 V HA 0.145 4.267 4.120 0.003 0.000 0.264 278 V C 0.704 176.822 176.094 0.040 0.000 1.048 278 V CA -0.187 62.136 62.300 0.038 0.000 0.966 278 V CB 1.053 32.893 31.823 0.027 0.000 1.015 278 V HN 0.140 nan 8.190 nan 0.000 0.477 279 N N 7.538 126.263 118.700 0.041 0.000 2.564 279 N HA 0.368 5.109 4.740 0.003 0.000 0.248 279 N C -1.997 173.532 175.510 0.032 0.000 0.986 279 N CA -2.079 50.992 53.050 0.036 0.000 0.921 279 N CB 2.403 40.911 38.487 0.035 0.000 1.136 279 N HN 0.187 nan 8.380 nan 0.000 0.509 280 P HA -0.078 nan 4.420 nan 0.000 0.221 280 P C 1.035 178.348 177.300 0.021 0.000 1.145 280 P CA 1.323 64.438 63.100 0.025 0.000 0.795 280 P CB 0.194 31.908 31.700 0.024 0.000 0.775 281 T N -4.276 110.290 114.554 0.020 0.000 3.129 281 T HA 0.094 4.446 4.350 0.003 0.000 0.251 281 T C 1.283 175.993 174.700 0.017 0.000 1.117 281 T CA 0.361 62.471 62.100 0.016 0.000 1.034 281 T CB -0.853 68.023 68.868 0.014 0.000 0.968 281 T HN 0.060 nan 8.240 nan 0.000 0.526 282 L N 1.088 122.324 121.223 0.021 0.000 2.628 282 L HA 0.402 4.744 4.340 0.003 0.000 0.229 282 L C 1.377 178.259 176.870 0.021 0.000 1.137 282 L CA -0.557 54.296 54.840 0.021 0.000 0.909 282 L CB -0.143 41.932 42.059 0.027 0.000 1.137 282 L HN 0.358 nan 8.230 nan 0.000 0.470 283 G N -0.145 108.666 108.800 0.020 0.000 2.370 283 G HA2 0.146 4.107 3.960 0.003 0.000 0.272 283 G HA3 0.146 4.107 3.960 0.003 0.000 0.272 283 G C 0.577 175.485 174.900 0.012 0.000 1.208 283 G CA -0.353 44.757 45.100 0.017 0.000 0.856 283 G HN 0.139 nan 8.290 nan 0.000 0.500 284 K N 0.052 120.458 120.400 0.009 0.000 2.288 284 K HA 0.010 4.332 4.320 0.003 0.000 0.201 284 K C 1.243 177.846 176.600 0.005 0.000 1.048 284 K CA 1.260 57.551 56.287 0.006 0.000 0.956 284 K CB 0.104 32.606 32.500 0.003 0.000 0.746 284 K HN 0.683 nan 8.250 nan 0.000 0.461 285 T N -4.260 110.297 114.554 0.005 0.000 2.883 285 T HA 0.261 4.613 4.350 0.003 0.000 0.301 285 T C -2.589 172.115 174.700 0.007 0.000 1.158 285 T CA -1.980 60.122 62.100 0.004 0.000 1.007 285 T CB 2.030 70.899 68.868 0.001 0.000 1.186 285 T HN -0.341 nan 8.240 nan 0.000 0.499 286 P HA -0.131 nan 4.420 nan 0.000 0.216 286 P C 1.474 178.779 177.300 0.010 0.000 1.150 286 P CA 1.413 64.519 63.100 0.008 0.000 0.843 286 P CB 0.135 31.840 31.700 0.007 0.000 0.787 287 E N 0.814 121.018 120.200 0.007 0.000 2.118 287 E HA -0.235 4.117 4.350 0.003 0.000 0.195 287 E C 1.698 178.304 176.600 0.011 0.000 0.992 287 E CA 1.681 58.085 56.400 0.007 0.000 0.804 287 E CB -1.073 28.629 29.700 0.002 0.000 0.741 287 E HN 0.293 nan 8.360 nan 0.000 0.458 288 E N -0.060 120.145 120.200 0.010 0.000 2.150 288 E HA -0.111 4.241 4.350 0.003 0.000 0.193 288 E C 2.142 178.757 176.600 0.024 0.000 0.985 288 E CA 1.324 57.733 56.400 0.014 0.000 0.814 288 E CB 0.062 29.768 29.700 0.010 0.000 0.752 288 E HN 0.226 nan 8.360 nan 0.000 0.466 289 V N 1.075 121.003 119.914 0.022 0.000 2.379 289 V HA -0.196 3.926 4.120 0.003 0.000 0.245 289 V C 2.317 178.428 176.094 0.028 0.000 1.044 289 V CA 1.923 64.239 62.300 0.026 0.000 1.036 289 V CB -0.626 31.210 31.823 0.021 0.000 0.664 289 V HN 0.283 nan 8.190 nan 0.000 0.453 290 T N -0.300 114.268 114.554 0.024 0.000 2.684 290 T HA -0.259 4.092 4.350 0.003 0.000 0.267 290 T C 2.063 176.783 174.700 0.034 0.000 1.036 290 T CA 1.867 63.981 62.100 0.024 0.000 1.148 290 T CB -0.272 68.606 68.868 0.017 0.000 0.863 290 T HN 0.343 nan 8.240 nan 0.000 0.436 291 R N 0.335 120.858 120.500 0.038 0.000 2.083 291 R HA -0.127 4.215 4.340 0.003 0.000 0.237 291 R C 2.517 178.868 176.300 0.084 0.000 1.137 291 R CA 1.841 57.975 56.100 0.057 0.000 0.951 291 R CB -0.529 29.802 30.300 0.052 0.000 0.851 291 R HN 0.347 nan 8.270 nan 0.000 0.434 292 T N 0.379 114.977 114.554 0.073 0.000 2.674 292 T HA -0.108 4.244 4.350 0.003 0.000 0.265 292 T C 1.896 176.631 174.700 0.058 0.000 1.039 292 T CA 1.504 63.651 62.100 0.078 0.000 1.150 292 T CB -0.263 68.643 68.868 0.064 0.000 0.864 292 T HN 0.027 nan 8.240 nan 0.000 0.427 293 V N 2.550 122.490 119.914 0.043 0.000 2.287 293 V HA -0.214 3.908 4.120 0.003 0.000 0.248 293 V C 2.487 178.599 176.094 0.030 0.000 1.053 293 V CA 1.691 64.008 62.300 0.029 0.000 1.027 293 V CB -0.758 31.079 31.823 0.024 0.000 0.646 293 V HN 0.412 nan 8.190 nan 0.000 0.447 294 N N 0.226 118.952 118.700 0.044 0.000 2.104 294 N HA -0.176 4.566 4.740 0.003 0.000 0.190 294 N C 2.089 177.647 175.510 0.079 0.000 1.024 294 N CA 2.135 55.218 53.050 0.054 0.000 0.853 294 N CB -0.724 37.797 38.487 0.056 0.000 1.008 294 N HN 0.651 nan 8.380 nan 0.000 0.424 295 T N -1.015 113.608 114.554 0.116 0.000 2.904 295 T HA 0.107 4.459 4.350 0.003 0.000 0.267 295 T C 1.865 176.544 174.700 -0.034 0.000 1.059 295 T CA 1.195 63.380 62.100 0.141 0.000 1.137 295 T CB -0.204 68.824 68.868 0.266 0.000 0.879 295 T HN 0.169 nan 8.240 nan 0.000 0.467 296 A N 0.872 123.667 122.820 -0.042 0.000 1.902 296 A HA 0.083 4.404 4.320 0.003 0.000 0.217 296 A C 2.612 180.129 177.584 -0.112 0.000 1.181 296 A CA 1.740 53.707 52.037 -0.116 0.000 0.623 296 A CB -1.053 17.908 19.000 -0.066 0.000 0.818 296 A HN 0.445 nan 8.150 nan 0.000 0.443 297 V N -0.085 119.799 119.914 -0.050 0.000 2.295 297 V HA -0.257 3.865 4.120 0.003 0.000 0.246 297 V C 3.082 179.147 176.094 -0.049 0.000 1.049 297 V CA 1.974 64.254 62.300 -0.033 0.000 1.024 297 V CB -1.302 30.518 31.823 -0.004 0.000 0.648 297 V HN 0.616 nan 8.190 nan 0.000 0.447 298 A N -0.325 122.468 122.820 -0.045 0.000 1.908 298 A HA -0.207 4.115 4.320 0.003 0.000 0.218 298 A C 2.226 179.715 177.584 -0.157 0.000 1.181 298 A CA 2.020 54.018 52.037 -0.065 0.000 0.627 298 A CB -0.597 18.399 19.000 -0.007 0.000 0.818 298 A HN 0.514 nan 8.150 nan 0.000 0.445 299 L N -0.902 120.178 121.223 -0.238 0.000 2.093 299 L HA -0.152 4.190 4.340 0.003 0.000 0.208 299 L C 2.815 179.529 176.870 -0.260 0.000 1.085 299 L CA 1.728 56.368 54.840 -0.333 0.000 0.755 299 L CB -0.749 40.972 42.059 -0.563 0.000 0.904 299 L HN 0.366 nan 8.230 nan 0.000 0.435 300 T N 0.142 114.586 114.554 -0.183 0.000 2.737 300 T HA -0.146 4.206 4.350 0.003 0.000 0.265 300 T C 1.952 176.649 174.700 -0.005 0.000 1.038 300 T CA 1.179 63.229 62.100 -0.083 0.000 1.144 300 T CB -0.272 68.602 68.868 0.010 0.000 0.866 300 T HN 0.179 nan 8.240 nan 0.000 0.434 301 L N 0.997 122.222 121.223 0.004 0.000 2.083 301 L HA -0.109 4.233 4.340 0.003 0.000 0.209 301 L C 2.873 179.714 176.870 -0.049 0.000 1.083 301 L CA 1.068 55.931 54.840 0.038 0.000 0.752 301 L CB -0.620 41.442 42.059 0.004 0.000 0.899 301 L HN 0.294 nan 8.230 nan 0.000 0.433 302 S N -0.113 115.510 115.700 -0.129 0.000 2.383 302 S HA -0.154 4.318 4.470 0.003 0.000 0.227 302 S C 2.132 176.598 174.600 -0.224 0.000 1.026 302 S CA 1.139 59.232 58.200 -0.178 0.000 0.981 302 S CB -0.076 63.018 63.200 -0.177 0.000 0.818 302 S HN 0.434 nan 8.310 nan 0.000 0.472 303 A N -0.051 122.589 122.820 -0.300 0.000 2.019 303 A HA 0.108 4.430 4.320 0.003 0.000 0.219 303 A C 1.094 178.338 177.584 -0.566 0.000 1.164 303 A CA 0.973 52.736 52.037 -0.457 0.000 0.644 303 A CB -0.594 17.985 19.000 -0.702 0.000 0.805 303 A HN 0.601 nan 8.150 nan 0.000 0.449 304 F N -0.881 119.047 119.950 -0.036 0.000 2.837 304 F HA 0.458 4.986 4.527 0.003 0.000 0.298 304 F C 1.603 177.357 175.800 -0.076 0.000 1.161 304 F CA 0.133 58.154 58.000 0.035 0.000 1.353 304 F CB 0.237 39.155 39.000 -0.136 0.000 0.951 304 F HN 0.300 nan 8.300 nan 0.000 0.508 305 G N -0.562 107.821 108.800 -0.695 0.000 2.259 305 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 305 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 305 G C 0.467 175.031 174.900 -0.560 0.000 1.001 305 G CA -0.171 44.224 45.100 -1.175 0.000 0.627 305 G HN 0.209 nan 8.290 nan 0.000 0.501 306 T N 2.920 117.302 114.554 -0.286 0.000 2.817 306 T HA 0.442 4.794 4.350 0.003 0.000 0.295 306 T C 0.326 174.921 174.700 -0.174 0.000 0.958 306 T CA 0.600 62.598 62.100 -0.169 0.000 1.157 306 T CB 0.944 69.758 68.868 -0.090 0.000 0.898 306 T HN 0.390 nan 8.240 nan 0.000 0.536 307 K N 2.517 122.837 120.400 -0.133 0.000 2.156 307 K HA 0.385 4.707 4.320 0.003 0.000 0.254 307 K C 1.153 177.725 176.600 -0.046 0.000 0.950 307 K CA -0.948 55.284 56.287 -0.091 0.000 0.849 307 K CB 1.713 34.170 32.500 -0.073 0.000 1.100 307 K HN 0.398 nan 8.250 nan 0.000 0.434 308 R N 1.186 121.673 120.500 -0.023 0.000 2.148 308 R HA -0.129 4.213 4.340 0.003 0.000 0.223 308 R C 1.573 177.877 176.300 0.006 0.000 1.088 308 R CA 1.392 57.493 56.100 0.002 0.000 0.985 308 R CB 0.121 30.434 30.300 0.022 0.000 0.880 308 R HN 0.707 nan 8.270 nan 0.000 0.451 309 E N -0.107 120.097 120.200 0.005 0.000 2.418 309 E HA 0.063 4.415 4.350 0.003 0.000 0.197 309 E C 0.578 177.180 176.600 0.004 0.000 1.026 309 E CA 0.502 56.908 56.400 0.011 0.000 0.862 309 E CB 0.251 29.961 29.700 0.018 0.000 0.799 309 E HN 0.212 nan 8.360 nan 0.000 0.518 310 G N 0.184 108.980 108.800 -0.007 0.000 2.479 310 G HA2 -0.090 3.872 3.960 0.003 0.000 0.686 310 G HA3 -0.090 3.872 3.960 0.003 0.000 0.686 310 G C -1.600 173.288 174.900 -0.020 0.000 1.295 310 G CA -0.465 44.629 45.100 -0.011 0.000 0.922 310 G HN 0.157 nan 8.290 nan 0.000 0.582 311 N N 0.323 119.012 118.700 -0.020 0.000 2.277 311 N HA 0.557 5.299 4.740 0.003 0.000 0.286 311 N C -1.086 174.432 175.510 0.013 0.000 1.140 311 N CA -0.565 52.461 53.050 -0.041 0.000 0.799 311 N CB 2.058 40.512 38.487 -0.055 0.000 1.596 311 N HN 0.946 nan 8.380 nan 0.000 0.473 312 H N -1.115 117.940 119.070 -0.026 0.000 2.806 312 H HA 0.389 4.947 4.556 0.003 0.000 0.367 312 H C -1.127 174.264 175.328 0.105 0.000 1.136 312 H CA -0.693 55.353 56.048 -0.004 0.000 1.178 312 H CB 2.164 31.864 29.762 -0.103 0.000 1.718 312 H HN 0.255 nan 8.280 nan 0.000 0.540 313 K N 3.202 123.810 120.400 0.346 0.000 2.368 313 K HA 0.199 4.521 4.320 0.003 0.000 0.282 313 K C -2.364 174.393 176.600 0.261 0.000 1.035 313 K CA -1.410 55.002 56.287 0.208 0.000 0.973 313 K CB 0.512 33.114 32.500 0.169 0.000 0.957 313 K HN 0.420 nan 8.250 nan 0.000 0.474 314 P HA -0.005 nan 4.420 nan 0.000 0.269 314 P C -0.824 176.533 177.300 0.096 0.000 1.209 314 P CA 0.238 63.410 63.100 0.119 0.000 0.776 314 P CB 0.558 32.280 31.700 0.037 0.000 0.876 315 E N -2.154 118.101 120.200 0.092 0.000 3.916 315 E HA -0.164 4.188 4.350 0.003 0.000 0.331 315 E C -0.546 176.055 176.600 0.001 0.000 0.729 315 E CA 1.005 57.429 56.400 0.039 0.000 1.222 315 E CB -2.040 27.670 29.700 0.016 0.000 1.633 315 E HN 0.464 nan 8.360 nan 0.000 0.437 316 T N 1.375 115.929 114.554 0.000 0.000 2.753 316 T HA 0.257 4.609 4.350 0.003 0.000 0.297 316 T C -0.483 174.106 174.700 -0.184 0.000 0.981 316 T CA -0.470 61.528 62.100 -0.170 0.000 0.956 316 T CB 0.974 69.624 68.868 -0.363 0.000 0.936 316 T HN 0.092 nan 8.240 nan 0.000 0.463 317 D N 2.000 122.312 120.400 -0.146 0.000 2.352 317 D HA 0.142 4.784 4.640 0.003 0.000 0.245 317 D C 0.168 176.404 176.300 -0.107 0.000 1.224 317 D CA -0.313 53.648 54.000 -0.065 0.000 0.879 317 D CB 0.330 41.107 40.800 -0.038 0.000 1.057 317 D HN 0.498 nan 8.370 nan 0.000 0.491 318 Y N 2.636 122.906 120.300 -0.050 0.000 2.578 318 Y HA 0.145 4.697 4.550 0.003 0.000 0.297 318 Y C 0.507 176.386 175.900 -0.034 0.000 1.176 318 Y CA 0.176 58.252 58.100 -0.041 0.000 1.315 318 Y CB -0.067 38.359 38.460 -0.056 0.000 1.031 318 Y HN 0.311 nan 8.280 nan 0.000 0.524 319 L N 0.000 121.264 121.223 0.068 0.000 2.949 319 L HA 0.000 4.342 4.340 0.003 0.000 0.249 319 L CA 0.000 54.861 54.840 0.035 0.000 0.813 319 L CB 0.000 42.074 42.059 0.024 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502