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 2zwp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PGVEKVEFDH QAVLLGKPSW LXXXXXQPAQ TIPWGIERVK APSVWSITDG DATA SEQUENCE SVSVIQVAVL DTGVDYDHPD LAANIAWcVS TLRGKVSTKL RDcADQNGHG DATA SEQUENCE THVIGTIAAL NNDIGVVGVA PGVQIYSVRV LDARGSGSYS DIAIGIEQAI DATA SEQUENCE LGPDGVADKD GDGIIAGDPD ADAAEVISMS LGGPADDSYL YDMIIQAYNA DATA SEQUENCE GIVIVAASGN EGAPSPSYPA AYPEVIAVGA IDSNDNIASF SNRQPEVSAP DATA SEQUENCE GVDILSTYPD DSYETLMGTA MATPHVSGVV ALIQAAYYQK YGKILPVGTF DATA SEQUENCE DDISKNTVRG ILHITADDLG PTGWDADYGY GVVRAALAVQ AALG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.715 174.700 0.025 0.000 1.109 5 T CA 0.000 62.109 62.100 0.015 0.000 1.349 5 T CB 0.000 68.877 68.868 0.015 0.000 0.612 6 I N 1.557 122.146 120.570 0.030 0.000 2.846 6 I HA 0.821 4.989 4.170 -0.004 0.000 0.307 6 I C -0.475 175.657 176.117 0.025 0.000 1.053 6 I CA -1.470 59.857 61.300 0.045 0.000 1.050 6 I CB 2.188 40.245 38.000 0.094 0.000 1.239 6 I HN 0.607 nan 8.210 nan 0.000 0.439 7 R N 3.419 123.933 120.500 0.023 0.000 2.346 7 R HA 0.816 5.153 4.340 -0.004 0.000 0.311 7 R C -1.799 174.475 176.300 -0.044 0.000 0.983 7 R CA -0.472 55.625 56.100 -0.005 0.000 0.880 7 R CB 1.741 32.044 30.300 0.004 0.000 1.100 7 R HN 0.703 nan 8.270 nan 0.000 0.453 8 V N 5.355 125.210 119.914 -0.098 0.000 3.114 8 V HA 0.518 4.636 4.120 -0.004 0.000 0.308 8 V C -1.229 174.740 176.094 -0.209 0.000 1.168 8 V CA -0.877 61.302 62.300 -0.203 0.000 1.015 8 V CB 2.503 34.162 31.823 -0.273 0.000 1.050 8 V HN 0.659 nan 8.190 nan 0.000 0.433 9 I N 2.974 123.367 120.570 -0.294 0.000 2.447 9 I HA 0.517 4.684 4.170 -0.004 0.000 0.287 9 I C -0.533 175.411 176.117 -0.288 0.000 1.023 9 I CA -0.433 60.658 61.300 -0.349 0.000 1.083 9 I CB 1.933 39.425 38.000 -0.847 0.000 1.245 9 I HN 0.209 nan 8.210 nan 0.000 0.434 10 V N 4.770 124.557 119.914 -0.212 0.000 2.347 10 V HA 0.469 4.586 4.120 -0.004 0.000 0.280 10 V C 0.204 176.174 176.094 -0.207 0.000 1.021 10 V CA -0.532 61.639 62.300 -0.215 0.000 0.847 10 V CB 1.182 32.856 31.823 -0.248 0.000 0.990 10 V HN 0.766 nan 8.190 nan 0.000 0.444 11 S N 3.476 119.080 115.700 -0.160 0.000 2.586 11 S HA 0.762 5.229 4.470 -0.004 0.000 0.274 11 S C -0.275 174.218 174.600 -0.179 0.000 1.281 11 S CA -0.491 57.634 58.200 -0.125 0.000 1.035 11 S CB 1.945 65.112 63.200 -0.055 0.000 0.962 11 S HN 0.536 nan 8.310 nan 0.000 0.512 12 V N 1.215 121.031 119.914 -0.164 0.000 3.178 12 V HA 0.316 4.433 4.120 -0.004 0.000 0.302 12 V C -1.489 174.559 176.094 -0.077 0.000 1.262 12 V CA -0.884 61.290 62.300 -0.210 0.000 1.030 12 V CB 2.485 34.030 31.823 -0.463 0.000 1.074 12 V HN 0.868 nan 8.190 nan 0.000 0.438 13 D N 2.443 122.829 120.400 -0.023 0.000 2.380 13 D HA 0.246 4.883 4.640 -0.004 0.000 0.230 13 D C 0.769 177.121 176.300 0.087 0.000 1.154 13 D CA -0.138 53.883 54.000 0.034 0.000 0.859 13 D CB 1.699 42.530 40.800 0.051 0.000 1.045 13 D HN 0.471 nan 8.370 nan 0.000 0.495 14 K N 2.779 123.222 120.400 0.072 0.000 2.113 14 K HA -0.119 4.199 4.320 -0.004 0.000 0.208 14 K C 1.474 178.141 176.600 0.113 0.000 1.047 14 K CA 1.475 57.826 56.287 0.107 0.000 0.928 14 K CB -0.001 32.542 32.500 0.071 0.000 0.716 14 K HN 0.401 nan 8.250 nan 0.000 0.446 15 A N -0.448 122.419 122.820 0.079 0.000 2.278 15 A HA 0.069 4.386 4.320 -0.004 0.000 0.212 15 A C 0.988 178.610 177.584 0.063 0.000 1.213 15 A CA 0.496 52.569 52.037 0.061 0.000 0.840 15 A CB 0.033 19.057 19.000 0.040 0.000 0.866 15 A HN 0.196 nan 8.150 nan 0.000 0.489 16 K N -1.824 118.634 120.400 0.096 0.000 2.517 16 K HA 0.213 4.530 4.320 -0.004 0.000 0.210 16 K C -0.881 175.806 176.600 0.144 0.000 1.166 16 K CA -0.210 56.133 56.287 0.093 0.000 1.030 16 K CB 0.662 33.212 32.500 0.084 0.000 0.974 16 K HN 0.369 nan 8.250 nan 0.000 0.585 17 F N 2.293 122.249 119.950 0.009 0.000 2.415 17 F HA 0.372 4.896 4.527 -0.006 0.000 0.348 17 F C -0.478 175.330 175.800 0.014 0.000 1.119 17 F CA -1.179 56.827 58.000 0.010 0.000 1.069 17 F CB 0.918 39.924 39.000 0.010 0.000 1.124 17 F HN -0.176 nan 8.300 nan 0.000 0.472 18 N N 7.814 126.062 118.700 -0.754 0.000 2.511 18 N HA 0.433 5.171 4.740 -0.004 0.000 0.249 18 N C -2.310 172.640 175.510 -0.933 0.000 0.971 18 N CA -2.434 50.260 53.050 -0.594 0.000 0.938 18 N CB 1.719 40.040 38.487 -0.276 0.000 1.131 18 N HN 0.209 nan 8.380 nan 0.000 0.505 19 P HA -0.205 nan 4.420 nan 0.000 0.217 19 P C 0.964 178.152 177.300 -0.187 0.000 1.148 19 P CA 1.121 63.980 63.100 -0.403 0.000 0.828 19 P CB -0.015 31.651 31.700 -0.057 0.000 0.783 20 H N 0.791 119.737 119.070 -0.207 0.000 2.489 20 H HA -0.094 4.459 4.556 -0.004 0.000 0.293 20 H C 1.325 176.586 175.328 -0.112 0.000 1.066 20 H CA 1.230 57.208 56.048 -0.117 0.000 1.305 20 H CB 0.052 29.758 29.762 -0.093 0.000 1.386 20 H HN 0.243 nan 8.280 nan 0.000 0.551 21 E N 0.394 120.525 120.200 -0.115 0.000 2.204 21 E HA -0.122 4.225 4.350 -0.004 0.000 0.195 21 E C 2.421 178.955 176.600 -0.109 0.000 0.990 21 E CA 1.182 57.526 56.400 -0.093 0.000 0.821 21 E CB -0.052 29.590 29.700 -0.097 0.000 0.750 21 E HN 0.418 nan 8.360 nan 0.000 0.477 22 V N -0.389 119.463 119.914 -0.104 0.000 2.626 22 V HA -0.173 3.944 4.120 -0.004 0.000 0.252 22 V C 1.898 177.905 176.094 -0.144 0.000 1.067 22 V CA 1.214 63.475 62.300 -0.065 0.000 1.081 22 V CB -0.281 31.547 31.823 0.009 0.000 0.686 22 V HN 0.089 nan 8.190 nan 0.000 0.468 23 L N 1.965 123.040 121.223 -0.247 0.000 2.156 23 L HA 0.215 4.552 4.340 -0.004 0.000 0.208 23 L C 2.674 179.401 176.870 -0.238 0.000 1.095 23 L CA 1.976 56.639 54.840 -0.294 0.000 0.770 23 L CB -1.257 40.532 42.059 -0.450 0.000 0.914 23 L HN 0.456 nan 8.230 nan 0.000 0.439 24 G N -0.201 108.473 108.800 -0.211 0.000 2.708 24 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.210 24 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.210 24 G C 1.172 176.027 174.900 -0.075 0.000 1.141 24 G CA 0.785 45.826 45.100 -0.099 0.000 0.788 24 G HN 0.587 nan 8.290 nan 0.000 0.531 25 I N -4.802 115.712 120.570 -0.093 0.000 3.947 25 I HA 0.587 4.755 4.170 -0.004 0.000 0.327 25 I C 1.164 177.224 176.117 -0.095 0.000 1.519 25 I CA 0.084 61.340 61.300 -0.072 0.000 1.122 25 I CB 0.582 38.552 38.000 -0.050 0.000 1.146 25 I HN 0.012 nan 8.210 nan 0.000 0.442 26 G N 0.633 109.350 108.800 -0.138 0.000 2.141 26 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.231 26 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.231 26 G C 0.449 175.168 174.900 -0.302 0.000 0.984 26 G CA -0.295 44.695 45.100 -0.184 0.000 0.660 26 G HN 0.900 nan 8.290 nan 0.000 0.525 27 G N -1.128 107.496 108.800 -0.293 0.000 2.462 27 G HA2 0.662 4.619 3.960 -0.004 0.000 0.319 27 G HA3 0.662 4.619 3.960 -0.004 0.000 0.319 27 G C -0.862 173.805 174.900 -0.388 0.000 1.171 27 G CA -0.626 44.310 45.100 -0.274 0.000 0.920 27 G HN 0.520 nan 8.290 nan 0.000 0.499 28 H N -0.044 119.006 119.070 -0.034 0.000 2.782 28 H HA 0.193 4.748 4.556 -0.003 0.000 0.347 28 H C -0.351 174.967 175.328 -0.017 0.000 1.038 28 H CA -1.142 54.887 56.048 -0.031 0.000 1.255 28 H CB 2.000 31.748 29.762 -0.024 0.000 1.623 28 H HN 0.192 nan 8.280 nan 0.000 0.525 29 I N 4.594 125.235 120.570 0.120 0.000 2.576 29 I HA -0.108 4.060 4.170 -0.004 0.000 0.288 29 I C 1.321 177.464 176.117 0.043 0.000 1.126 29 I CA 0.478 61.819 61.300 0.068 0.000 1.362 29 I CB -0.077 37.952 38.000 0.048 0.000 1.419 29 I HN 0.592 nan 8.210 nan 0.000 0.533 30 V N 7.455 127.393 119.914 0.041 0.000 2.283 30 V HA -0.131 3.986 4.120 -0.004 0.000 0.243 30 V C 0.253 176.385 176.094 0.064 0.000 1.039 30 V CA 1.283 63.605 62.300 0.036 0.000 1.016 30 V CB -0.417 31.424 31.823 0.030 0.000 0.650 30 V HN 0.736 nan 8.190 nan 0.000 0.449 31 Y N -0.287 119.925 120.300 -0.147 0.000 2.482 31 Y HA 0.488 5.035 4.550 -0.005 0.000 0.334 31 Y C -0.845 174.887 175.900 -0.281 0.000 1.091 31 Y CA -1.096 56.864 58.100 -0.234 0.000 1.027 31 Y CB 1.481 39.727 38.460 -0.356 0.000 1.306 31 Y HN 0.165 nan 8.280 nan 0.000 0.446 32 Q N 5.863 125.297 119.800 -0.609 0.000 2.347 32 Q HA 0.363 4.701 4.340 -0.004 0.000 0.262 32 Q C -1.340 174.355 176.000 -0.508 0.000 0.980 32 Q CA -0.843 54.739 55.803 -0.367 0.000 0.867 32 Q CB 1.804 30.436 28.738 -0.176 0.000 1.242 32 Q HN 0.550 nan 8.270 nan 0.000 0.453 33 F N 1.952 121.884 119.950 -0.031 0.000 2.563 33 F HA -0.003 4.523 4.527 -0.002 0.000 0.363 33 F C 1.459 177.264 175.800 0.008 0.000 1.123 33 F CA 0.077 58.142 58.000 0.108 0.000 1.307 33 F CB 0.554 39.669 39.000 0.192 0.000 1.115 33 F HN 0.345 nan 8.300 nan 0.000 0.592 34 K N 2.615 123.137 120.400 0.204 0.000 2.314 34 K HA 0.148 4.465 4.320 -0.004 0.000 0.198 34 K C 1.414 178.096 176.600 0.137 0.000 1.045 34 K CA 0.809 57.168 56.287 0.120 0.000 0.988 34 K CB -0.003 32.546 32.500 0.081 0.000 0.783 34 K HN 0.644 nan 8.250 nan 0.000 0.484 35 L N 0.476 121.812 121.223 0.188 0.000 2.642 35 L HA 0.329 4.667 4.340 -0.004 0.000 0.233 35 L C 0.805 177.724 176.870 0.082 0.000 1.077 35 L CA -0.120 54.793 54.840 0.121 0.000 0.879 35 L CB 0.249 42.382 42.059 0.123 0.000 1.151 35 L HN 0.002 nan 8.230 nan 0.000 0.495 36 I N -2.917 117.718 120.570 0.108 0.000 2.603 36 I HA 0.447 4.614 4.170 -0.004 0.000 0.300 36 I C -2.497 173.668 176.117 0.081 0.000 1.017 36 I CA -2.360 58.955 61.300 0.024 0.000 1.098 36 I CB 2.004 39.926 38.000 -0.129 0.000 1.279 36 I HN -0.208 nan 8.210 nan 0.000 0.437 37 P HA 0.343 nan 4.420 nan 0.000 0.244 37 P C -0.726 176.578 177.300 0.006 0.000 1.769 37 P CA 0.208 63.327 63.100 0.031 0.000 1.102 37 P CB 0.106 31.808 31.700 0.003 0.000 1.937 38 A N 1.832 124.709 122.820 0.095 0.000 2.606 38 A HA 0.686 5.003 4.320 -0.004 0.000 0.293 38 A C -1.577 176.158 177.584 0.252 0.000 1.082 38 A CA -0.746 51.353 52.037 0.104 0.000 0.685 38 A CB 2.171 21.203 19.000 0.055 0.000 1.284 38 A HN 0.226 nan 8.150 nan 0.000 0.408 39 V N 1.198 121.178 119.914 0.109 0.000 2.709 39 V HA 0.628 4.746 4.120 -0.004 0.000 0.308 39 V C -1.088 175.036 176.094 0.050 0.000 1.062 39 V CA -0.513 61.835 62.300 0.081 0.000 0.901 39 V CB 1.967 33.818 31.823 0.047 0.000 1.003 39 V HN 0.929 nan 8.190 nan 0.000 0.425 40 V N 7.283 127.205 119.914 0.013 0.000 2.432 40 V HA 0.501 4.618 4.120 -0.004 0.000 0.271 40 V C -0.014 176.078 176.094 -0.003 0.000 1.046 40 V CA 0.052 62.346 62.300 -0.011 0.000 0.945 40 V CB 1.284 33.088 31.823 -0.031 0.000 0.992 40 V HN 0.916 nan 8.190 nan 0.000 0.471 41 V N 1.436 121.340 119.914 -0.018 0.000 2.638 41 V HA 0.675 4.792 4.120 -0.004 0.000 0.306 41 V C -0.837 175.255 176.094 -0.004 0.000 1.052 41 V CA -0.852 61.451 62.300 0.005 0.000 0.885 41 V CB 2.149 33.979 31.823 0.010 0.000 0.999 41 V HN 0.625 nan 8.190 nan 0.000 0.424 42 D N 3.680 124.097 120.400 0.028 0.000 2.277 42 D HA 0.624 5.262 4.640 -0.004 0.000 0.249 42 D C 0.118 176.412 176.300 -0.009 0.000 1.134 42 D CA 0.287 54.301 54.000 0.024 0.000 0.863 42 D CB 1.767 42.608 40.800 0.069 0.000 1.143 42 D HN 0.978 nan 8.370 nan 0.000 0.458 43 V N 0.415 120.314 119.914 -0.025 0.000 3.102 43 V HA 0.705 4.822 4.120 -0.004 0.000 0.312 43 V C -2.795 173.281 176.094 -0.030 0.000 1.135 43 V CA -2.726 59.546 62.300 -0.047 0.000 1.022 43 V CB 1.889 33.687 31.823 -0.042 0.000 1.056 43 V HN 0.198 nan 8.190 nan 0.000 0.436 44 P HA 0.228 nan 4.420 nan 0.000 0.266 44 P C 0.759 178.064 177.300 0.008 0.000 1.195 44 P CA 0.739 63.830 63.100 -0.015 0.000 0.768 44 P CB 0.904 32.589 31.700 -0.025 0.000 0.838 45 A N 4.423 127.257 122.820 0.023 0.000 1.873 45 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 45 A C 1.711 179.321 177.584 0.044 0.000 1.193 45 A CA 2.018 54.083 52.037 0.047 0.000 0.629 45 A CB -1.500 17.524 19.000 0.040 0.000 0.826 45 A HN 0.751 nan 8.150 nan 0.000 0.447 46 N N 0.373 119.087 118.700 0.024 0.000 2.585 46 N HA -0.017 4.720 4.740 -0.004 0.000 0.188 46 N C 1.217 176.737 175.510 0.017 0.000 1.102 46 N CA 1.102 54.164 53.050 0.020 0.000 0.920 46 N CB -0.175 38.318 38.487 0.010 0.000 0.963 46 N HN 0.453 nan 8.380 nan 0.000 0.447 47 A N 0.384 123.212 122.820 0.012 0.000 2.308 47 A HA 0.274 4.591 4.320 -0.004 0.000 0.217 47 A C 2.055 179.641 177.584 0.005 0.000 1.216 47 A CA -0.328 51.710 52.037 0.001 0.000 0.864 47 A CB 0.000 18.990 19.000 -0.017 0.000 0.902 47 A HN 0.131 nan 8.150 nan 0.000 0.499 48 V N -0.166 119.762 119.914 0.023 0.000 2.427 48 V HA -0.163 3.954 4.120 -0.004 0.000 0.248 48 V C 2.725 178.828 176.094 0.015 0.000 1.051 48 V CA 2.202 64.513 62.300 0.018 0.000 1.048 48 V CB -0.733 31.132 31.823 0.070 0.000 0.666 48 V HN 0.590 nan 8.190 nan 0.000 0.456 49 G N -0.488 108.329 108.800 0.029 0.000 2.418 49 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.217 49 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.217 49 G C 1.636 176.544 174.900 0.014 0.000 1.158 49 G CA 0.969 46.083 45.100 0.023 0.000 0.771 49 G HN 0.466 nan 8.290 nan 0.000 0.545 50 K N -0.245 120.161 120.400 0.010 0.000 2.009 50 K HA 0.020 4.337 4.320 -0.004 0.000 0.210 50 K C 2.403 179.009 176.600 0.011 0.000 1.049 50 K CA 1.112 57.404 56.287 0.008 0.000 0.929 50 K CB -0.410 32.091 32.500 0.001 0.000 0.714 50 K HN 0.277 nan 8.250 nan 0.000 0.440 51 L N 1.368 122.593 121.223 0.004 0.000 2.083 51 L HA -0.236 4.101 4.340 -0.004 0.000 0.209 51 L C 1.766 178.642 176.870 0.010 0.000 1.083 51 L CA 1.599 56.444 54.840 0.009 0.000 0.752 51 L CB -0.097 41.952 42.059 -0.017 0.000 0.899 51 L HN 0.135 nan 8.230 nan 0.000 0.433 52 K N -0.246 120.152 120.400 -0.003 0.000 2.280 52 K HA -0.185 4.132 4.320 -0.004 0.000 0.202 52 K C 1.794 178.402 176.600 0.013 0.000 1.047 52 K CA 1.223 57.508 56.287 -0.004 0.000 0.942 52 K CB 0.051 32.550 32.500 -0.001 0.000 0.739 52 K HN 0.288 nan 8.250 nan 0.000 0.457 53 K N -0.217 120.196 120.400 0.022 0.000 2.354 53 K HA 0.197 4.514 4.320 -0.004 0.000 0.194 53 K C 0.152 176.775 176.600 0.038 0.000 1.038 53 K CA -0.171 56.132 56.287 0.026 0.000 1.052 53 K CB 0.388 32.900 32.500 0.020 0.000 0.861 53 K HN 0.042 nan 8.250 nan 0.000 0.535 54 M N 2.415 122.047 119.600 0.053 0.000 2.245 54 M HA 0.018 4.496 4.480 -0.004 0.000 0.335 54 M C -2.200 174.164 176.300 0.107 0.000 1.155 54 M CA -1.298 54.049 55.300 0.080 0.000 1.055 54 M CB -0.361 32.311 32.600 0.119 0.000 1.670 54 M HN -0.221 nan 8.290 nan 0.000 0.447 55 P HA 0.066 nan 4.420 nan 0.000 0.268 55 P C 0.751 178.169 177.300 0.197 0.000 1.204 55 P CA 0.629 63.792 63.100 0.105 0.000 0.768 55 P CB 0.491 32.228 31.700 0.062 0.000 0.842 56 G N 1.282 110.174 108.800 0.154 0.000 2.189 56 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.267 56 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.267 56 G C 0.085 175.037 174.900 0.087 0.000 0.975 56 G CA -0.054 45.151 45.100 0.175 0.000 0.644 56 G HN 0.539 nan 8.290 nan 0.000 0.537 57 V N 1.200 121.156 119.914 0.069 0.000 2.408 57 V HA 0.308 4.425 4.120 -0.004 0.000 0.267 57 V C 1.168 177.239 176.094 -0.040 0.000 1.047 57 V CA 0.568 62.844 62.300 -0.040 0.000 0.937 57 V CB 1.246 33.068 31.823 -0.003 0.000 0.999 57 V HN 0.509 nan 8.190 nan 0.000 0.472 58 E N 3.758 123.915 120.200 -0.071 0.000 2.389 58 E HA 0.190 4.537 4.350 -0.004 0.000 0.199 58 E C 0.470 177.048 176.600 -0.037 0.000 0.978 58 E CA 0.071 56.447 56.400 -0.041 0.000 0.912 58 E CB 0.908 30.587 29.700 -0.036 0.000 0.907 58 E HN 0.589 nan 8.360 nan 0.000 0.494 59 K N 0.484 120.848 120.400 -0.060 0.000 2.610 59 K HA 0.255 4.573 4.320 -0.004 0.000 0.267 59 K C -2.061 174.484 176.600 -0.090 0.000 0.943 59 K CA -0.367 55.892 56.287 -0.048 0.000 0.862 59 K CB 2.163 34.653 32.500 -0.017 0.000 1.376 59 K HN -0.155 nan 8.250 nan 0.000 0.412 60 V N 3.906 123.756 119.914 -0.108 0.000 2.407 60 V HA 0.373 4.491 4.120 -0.004 0.000 0.291 60 V C -0.631 175.317 176.094 -0.244 0.000 1.018 60 V CA -0.694 61.481 62.300 -0.207 0.000 0.842 60 V CB 1.354 33.027 31.823 -0.250 0.000 0.996 60 V HN 0.752 nan 8.190 nan 0.000 0.426 61 E N 3.920 123.990 120.200 -0.217 0.000 2.212 61 E HA 0.624 4.971 4.350 -0.004 0.000 0.270 61 E C -1.167 175.234 176.600 -0.331 0.000 0.956 61 E CA -0.698 55.625 56.400 -0.128 0.000 0.825 61 E CB 1.978 31.770 29.700 0.153 0.000 1.167 61 E HN 0.417 nan 8.360 nan 0.000 0.400 62 F N 0.507 120.407 119.950 -0.083 0.000 2.375 62 F HA 0.147 4.670 4.527 -0.006 0.000 0.313 62 F C 0.786 176.320 175.800 -0.445 0.000 1.176 62 F CA -0.398 57.462 58.000 -0.233 0.000 1.142 62 F CB 0.576 39.451 39.000 -0.208 0.000 1.275 62 F HN 0.344 nan 8.300 nan 0.000 0.544 63 D N 0.199 120.463 120.400 -0.227 0.000 2.317 63 D HA 0.185 4.822 4.640 -0.004 0.000 0.234 63 D C -0.375 175.710 176.300 -0.358 0.000 1.112 63 D CA -0.175 53.713 54.000 -0.187 0.000 0.840 63 D CB 0.230 41.014 40.800 -0.027 0.000 1.078 63 D HN 0.296 nan 8.370 nan 0.000 0.486 64 H N 1.810 120.806 119.070 -0.123 0.000 2.530 64 H HA 0.383 4.937 4.556 -0.004 0.000 0.342 64 H C -0.330 174.951 175.328 -0.079 0.000 1.312 64 H CA -0.573 55.286 56.048 -0.315 0.000 1.376 64 H CB 0.797 30.075 29.762 -0.806 0.000 1.692 64 H HN 0.357 nan 8.280 nan 0.000 0.622 65 Q N 0.049 119.927 119.800 0.129 0.000 2.293 65 Q HA 0.574 4.911 4.340 -0.004 0.000 0.261 65 Q C -1.277 174.960 176.000 0.396 0.000 0.960 65 Q CA -0.704 55.242 55.803 0.238 0.000 0.882 65 Q CB 1.505 30.321 28.738 0.131 0.000 1.275 65 Q HN 0.741 nan 8.270 nan 0.000 0.445 66 A N 2.788 125.832 122.820 0.373 0.000 2.330 66 A HA 0.851 5.168 4.320 -0.004 0.000 0.329 66 A C -1.337 176.309 177.584 0.102 0.000 1.135 66 A CA -0.599 51.579 52.037 0.236 0.000 0.817 66 A CB 1.740 20.799 19.000 0.097 0.000 1.269 66 A HN 0.586 nan 8.150 nan 0.000 0.469 67 V N 1.852 121.795 119.914 0.048 0.000 3.040 67 V HA 0.560 4.677 4.120 -0.004 0.000 0.312 67 V C -0.249 175.800 176.094 -0.074 0.000 1.115 67 V CA -0.903 61.390 62.300 -0.012 0.000 0.998 67 V CB 2.046 33.865 31.823 -0.006 0.000 1.042 67 V HN 1.078 nan 8.190 nan 0.000 0.433 68 L N 3.176 124.303 121.223 -0.160 0.000 2.473 68 L HA 0.463 4.800 4.340 -0.004 0.000 0.268 68 L C -0.594 176.156 176.870 -0.201 0.000 1.215 68 L CA 0.035 54.677 54.840 -0.330 0.000 0.823 68 L CB 0.423 42.087 42.059 -0.658 0.000 1.099 68 L HN 0.665 nan 8.230 nan 0.000 0.483 69 L N 3.001 124.153 121.223 -0.118 0.000 3.347 69 L HA 0.494 4.831 4.340 -0.004 0.000 0.306 69 L C 0.287 177.183 176.870 0.044 0.000 1.301 69 L CA -0.158 54.672 54.840 -0.017 0.000 0.985 69 L CB 0.698 42.770 42.059 0.021 0.000 1.400 69 L HN 0.911 nan 8.230 nan 0.000 0.601 70 G N 0.796 109.676 108.800 0.133 0.000 2.667 70 G HA2 0.667 4.624 3.960 -0.004 0.000 0.298 70 G HA3 0.667 4.624 3.960 -0.004 0.000 0.298 70 G C -1.462 173.439 174.900 0.002 0.000 1.377 70 G CA -0.370 44.779 45.100 0.082 0.000 0.964 70 G HN 0.075 nan 8.290 nan 0.000 0.493 71 K N 0.567 120.890 120.400 -0.129 0.000 2.555 71 K HA 0.661 4.978 4.320 -0.004 0.000 0.279 71 K C -3.175 173.310 176.600 -0.191 0.000 0.986 71 K CA -1.884 54.313 56.287 -0.150 0.000 0.880 71 K CB 2.194 34.572 32.500 -0.203 0.000 1.474 71 K HN 0.213 nan 8.250 nan 0.000 0.433 72 P HA -0.059 nan 4.420 nan 0.000 0.261 72 P C -0.621 176.538 177.300 -0.234 0.000 1.173 72 P CA 0.274 63.261 63.100 -0.189 0.000 0.760 72 P CB 0.893 32.498 31.700 -0.158 0.000 0.783 73 S N 1.975 117.575 115.700 -0.167 0.000 2.671 73 S HA 0.217 4.684 4.470 -0.004 0.000 0.272 73 S C 0.820 175.349 174.600 -0.118 0.000 1.174 73 S CA -0.651 57.454 58.200 -0.158 0.000 1.004 73 S CB 0.069 63.283 63.200 0.023 0.000 1.077 73 S HN 0.457 nan 8.310 nan 0.000 0.553 74 W N 1.537 122.876 121.300 0.064 0.000 2.298 74 W HA -0.157 4.502 4.660 -0.002 0.000 0.328 74 W C 0.911 177.451 176.519 0.035 0.000 1.259 74 W CA 0.765 58.141 57.345 0.051 0.000 1.251 74 W CB -0.704 28.790 29.460 0.056 0.000 1.161 74 W HN 0.503 nan 8.180 nan 0.000 0.466 82 P HA 0.727 nan 4.420 nan 0.000 0.231 82 P C -0.568 176.723 177.300 -0.015 0.000 1.811 82 P CA 0.547 63.642 63.100 -0.009 0.000 1.051 82 P CB 0.303 32.006 31.700 0.005 0.000 1.951 83 A N 0.743 123.541 122.820 -0.036 0.000 2.483 83 A HA 0.510 4.827 4.320 -0.004 0.000 0.294 83 A C -1.529 176.018 177.584 -0.061 0.000 1.077 83 A CA -0.815 51.203 52.037 -0.032 0.000 0.633 83 A CB 0.733 19.723 19.000 -0.017 0.000 1.318 83 A HN 0.274 nan 8.150 nan 0.000 0.455 84 Q N 0.765 120.540 119.800 -0.042 0.000 2.296 84 Q HA 0.552 4.889 4.340 -0.004 0.000 0.257 84 Q C -0.846 175.132 176.000 -0.037 0.000 0.942 84 Q CA -0.080 55.691 55.803 -0.053 0.000 0.939 84 Q CB 0.800 29.525 28.738 -0.023 0.000 1.198 84 Q HN 0.664 nan 8.270 nan 0.000 0.429 85 T N 5.058 119.574 114.554 -0.062 0.000 2.845 85 T HA 0.374 4.722 4.350 -0.004 0.000 0.288 85 T C 0.151 174.860 174.700 0.016 0.000 0.980 85 T CA -0.406 61.683 62.100 -0.018 0.000 1.071 85 T CB 0.437 69.289 68.868 -0.027 0.000 0.941 85 T HN 0.544 nan 8.240 nan 0.000 0.487 86 I N 5.299 125.903 120.570 0.057 0.000 2.308 86 I HA 0.216 4.384 4.170 -0.004 0.000 0.293 86 I C -1.959 174.211 176.117 0.088 0.000 1.078 86 I CA -2.178 59.175 61.300 0.090 0.000 1.292 86 I CB 0.593 38.665 38.000 0.120 0.000 1.423 86 I HN 0.329 nan 8.210 nan 0.000 0.493 87 P HA -0.116 nan 4.420 nan 0.000 0.266 87 P C 0.941 178.289 177.300 0.080 0.000 1.193 87 P CA -0.180 62.953 63.100 0.056 0.000 0.770 87 P CB 0.323 32.010 31.700 -0.022 0.000 0.836 88 W N 2.474 123.827 121.300 0.089 0.000 2.321 88 W HA -0.156 4.501 4.660 -0.004 0.000 0.306 88 W C 1.283 177.850 176.519 0.079 0.000 1.217 88 W CA 1.521 58.907 57.345 0.068 0.000 1.257 88 W CB -2.065 27.426 29.460 0.052 0.000 1.145 88 W HN 0.402 nan 8.180 nan 0.000 0.509 89 G N 1.853 110.290 108.800 -0.605 0.000 2.443 89 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.219 89 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.219 89 G C 1.456 176.300 174.900 -0.093 0.000 1.131 89 G CA 1.242 45.899 45.100 -0.738 0.000 0.775 89 G HN 0.120 nan 8.290 nan 0.000 0.547 90 I N 1.130 121.735 120.570 0.057 0.000 2.179 90 I HA -0.108 4.059 4.170 -0.004 0.000 0.242 90 I C 2.492 178.641 176.117 0.053 0.000 1.088 90 I CA 1.097 62.460 61.300 0.106 0.000 1.357 90 I CB -1.292 36.778 38.000 0.116 0.000 1.051 90 I HN 0.228 nan 8.210 nan 0.000 0.409 91 E N 0.307 120.542 120.200 0.058 0.000 2.110 91 E HA -0.241 4.107 4.350 -0.004 0.000 0.193 91 E C 2.267 178.904 176.600 0.061 0.000 0.988 91 E CA 0.972 57.398 56.400 0.044 0.000 0.804 91 E CB -0.065 29.683 29.700 0.080 0.000 0.745 91 E HN 0.131 nan 8.360 nan 0.000 0.458 92 R N 0.433 121.003 120.500 0.117 0.000 2.103 92 R HA -0.134 4.204 4.340 -0.004 0.000 0.242 92 R C 2.017 178.349 176.300 0.053 0.000 1.142 92 R CA 1.717 57.892 56.100 0.125 0.000 0.960 92 R CB -0.705 29.730 30.300 0.225 0.000 0.858 92 R HN 0.270 nan 8.270 nan 0.000 0.439 93 V N -1.558 118.376 119.914 0.033 0.000 3.623 93 V HA 0.203 4.320 4.120 -0.004 0.000 0.271 93 V C -0.199 175.897 176.094 0.004 0.000 1.248 93 V CA 0.082 62.402 62.300 0.033 0.000 1.156 93 V CB -0.625 31.243 31.823 0.075 0.000 0.870 93 V HN 0.270 nan 8.190 nan 0.000 0.453 94 K N -0.339 120.043 120.400 -0.029 0.000 3.162 94 K HA -0.227 4.090 4.320 -0.004 0.000 0.268 94 K C 0.925 177.435 176.600 -0.149 0.000 1.062 94 K CA 0.936 57.172 56.287 -0.085 0.000 0.769 94 K CB -2.273 30.194 32.500 -0.055 0.000 1.274 94 K HN 0.842 nan 8.250 nan 0.000 0.478 95 A N 0.376 123.077 122.820 -0.199 0.000 1.861 95 A HA 0.051 4.369 4.320 -0.004 0.000 0.212 95 A C -0.547 176.441 177.584 -0.994 0.000 1.199 95 A CA 0.900 52.745 52.037 -0.320 0.000 0.613 95 A CB -0.645 18.317 19.000 -0.063 0.000 0.846 95 A HN 0.289 nan 8.150 nan 0.000 0.446 96 P HA -0.235 nan 4.420 nan 0.000 0.218 96 P C 1.830 178.540 177.300 -0.984 0.000 1.154 96 P CA 2.345 64.398 63.100 -1.745 0.000 0.872 96 P CB -0.225 30.998 31.700 -0.794 0.000 0.790 97 S N -1.691 113.691 115.700 -0.530 0.000 2.474 97 S HA -0.065 4.402 4.470 -0.004 0.000 0.235 97 S C 1.770 176.252 174.600 -0.198 0.000 0.997 97 S CA 0.871 58.910 58.200 -0.268 0.000 0.949 97 S CB -1.345 61.757 63.200 -0.164 0.000 0.766 97 S HN -0.030 nan 8.310 nan 0.000 0.517 98 V N -0.009 119.738 119.914 -0.279 0.000 3.129 98 V HA 0.054 4.171 4.120 -0.004 0.000 0.259 98 V C 1.841 177.991 176.094 0.095 0.000 1.116 98 V CA 0.670 62.923 62.300 -0.080 0.000 1.127 98 V CB -0.826 30.968 31.823 -0.047 0.000 0.742 98 V HN 0.632 nan 8.190 nan 0.000 0.474 99 W N 0.439 121.743 121.300 0.007 0.000 2.699 99 W HA 0.015 4.672 4.660 -0.004 0.000 0.249 99 W C 2.556 179.076 176.519 0.002 0.000 1.280 99 W CA 1.000 58.348 57.345 0.004 0.000 1.345 99 W CB -1.040 28.421 29.460 0.002 0.000 1.128 99 W HN 0.498 nan 8.180 nan 0.000 0.642 100 S N -0.893 114.922 115.700 0.192 0.000 2.558 100 S HA 0.016 4.483 4.470 -0.004 0.000 0.217 100 S C 1.530 176.175 174.600 0.075 0.000 0.975 100 S CA 0.442 58.708 58.200 0.109 0.000 0.912 100 S CB -0.391 62.851 63.200 0.071 0.000 0.776 100 S HN 0.127 nan 8.310 nan 0.000 0.526 101 I N 0.515 121.134 120.570 0.081 0.000 2.810 101 I HA 0.247 4.414 4.170 -0.004 0.000 0.262 101 I C 0.976 177.133 176.117 0.067 0.000 1.131 101 I CA 0.622 61.955 61.300 0.054 0.000 1.453 101 I CB 0.607 38.631 38.000 0.039 0.000 1.161 101 I HN 0.295 nan 8.210 nan 0.000 0.444 102 T N -0.409 114.210 114.554 0.109 0.000 2.957 102 T HA 0.132 4.479 4.350 -0.004 0.000 0.336 102 T C -1.214 173.586 174.700 0.168 0.000 1.462 102 T CA -0.654 61.509 62.100 0.105 0.000 1.073 102 T CB 1.117 70.033 68.868 0.081 0.000 1.319 102 T HN 0.286 nan 8.240 nan 0.000 0.485 103 D N 1.360 121.807 120.400 0.078 0.000 2.342 103 D HA 0.293 4.930 4.640 -0.004 0.000 0.221 103 D C 1.474 177.763 176.300 -0.018 0.000 1.101 103 D CA 0.758 54.752 54.000 -0.011 0.000 0.837 103 D CB -0.188 40.486 40.800 -0.211 0.000 0.938 103 D HN 1.179 nan 8.370 nan 0.000 0.508 104 G N 0.628 109.441 108.800 0.022 0.000 2.195 104 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.246 104 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.246 104 G C 0.792 175.674 174.900 -0.029 0.000 0.984 104 G CA 0.415 45.516 45.100 0.002 0.000 0.633 104 G HN 0.731 nan 8.290 nan 0.000 0.525 105 S N 0.028 115.707 115.700 -0.036 0.000 2.871 105 S HA 0.538 5.005 4.470 -0.004 0.000 0.254 105 S C 0.572 175.152 174.600 -0.033 0.000 1.088 105 S CA 0.183 58.358 58.200 -0.042 0.000 1.166 105 S CB 0.630 63.803 63.200 -0.046 0.000 0.826 105 S HN 0.777 nan 8.310 nan 0.000 0.471 106 V N 3.213 123.106 119.914 -0.035 0.000 2.530 106 V HA 0.166 4.284 4.120 -0.004 0.000 0.282 106 V C 1.586 177.621 176.094 -0.098 0.000 1.048 106 V CA 0.159 62.433 62.300 -0.043 0.000 0.997 106 V CB 1.036 32.845 31.823 -0.022 0.000 0.987 106 V HN 0.770 nan 8.190 nan 0.000 0.477 107 S N 3.574 119.219 115.700 -0.091 0.000 2.547 107 S HA -0.081 4.386 4.470 -0.004 0.000 0.235 107 S C 1.352 175.868 174.600 -0.139 0.000 0.980 107 S CA 1.226 59.371 58.200 -0.091 0.000 0.941 107 S CB 0.111 63.281 63.200 -0.050 0.000 0.763 107 S HN 0.655 nan 8.310 nan 0.000 0.532 108 V N 0.807 120.573 119.914 -0.246 0.000 3.644 108 V HA 0.395 4.513 4.120 -0.004 0.000 0.267 108 V C 0.046 175.988 176.094 -0.253 0.000 1.277 108 V CA -0.110 62.016 62.300 -0.290 0.000 1.096 108 V CB -0.098 31.406 31.823 -0.532 0.000 0.828 108 V HN 0.430 nan 8.190 nan 0.000 0.446 109 I N 2.186 122.616 120.570 -0.234 0.000 2.325 109 I HA 0.506 4.673 4.170 -0.004 0.000 0.291 109 I C -0.437 175.571 176.117 -0.182 0.000 1.019 109 I CA 0.116 61.311 61.300 -0.176 0.000 1.302 109 I CB 0.816 38.738 38.000 -0.131 0.000 1.401 109 I HN 0.343 nan 8.210 nan 0.000 0.485 110 Q N 4.498 124.162 119.800 -0.226 0.000 2.397 110 Q HA 0.587 4.925 4.340 -0.004 0.000 0.275 110 Q C -0.957 174.881 176.000 -0.269 0.000 1.090 110 Q CA -0.606 54.980 55.803 -0.361 0.000 0.809 110 Q CB 3.173 31.425 28.738 -0.810 0.000 1.362 110 Q HN 0.402 nan 8.270 nan 0.000 0.431 111 V N 1.329 121.108 119.914 -0.224 0.000 2.384 111 V HA 0.794 4.912 4.120 -0.004 0.000 0.287 111 V C -0.619 175.438 176.094 -0.061 0.000 1.020 111 V CA -0.819 61.422 62.300 -0.098 0.000 0.850 111 V CB 1.431 33.224 31.823 -0.050 0.000 0.987 111 V HN 0.855 nan 8.190 nan 0.000 0.436 112 A N 5.168 128.006 122.820 0.030 0.000 2.289 112 A HA 0.738 5.056 4.320 -0.004 0.000 0.298 112 A C -0.477 177.171 177.584 0.107 0.000 1.208 112 A CA -0.385 51.740 52.037 0.147 0.000 0.845 112 A CB 0.827 19.974 19.000 0.245 0.000 1.125 112 A HN 0.732 nan 8.150 nan 0.000 0.517 113 V N 4.372 124.348 119.914 0.102 0.000 2.304 113 V HA 0.240 4.357 4.120 -0.004 0.000 0.278 113 V C -0.861 175.271 176.094 0.063 0.000 1.018 113 V CA -0.421 61.923 62.300 0.073 0.000 0.814 113 V CB 0.631 32.487 31.823 0.055 0.000 1.021 113 V HN 0.677 nan 8.190 nan 0.000 0.440 114 L N 5.104 126.364 121.223 0.061 0.000 2.283 114 L HA 0.624 4.961 4.340 -0.004 0.000 0.287 114 L C 0.317 177.214 176.870 0.045 0.000 1.073 114 L CA 0.965 55.830 54.840 0.040 0.000 0.822 114 L CB -0.027 42.056 42.059 0.041 0.000 1.186 114 L HN 0.695 nan 8.230 nan 0.000 0.436 115 D N 0.046 120.467 120.400 0.035 0.000 4.243 115 D HA 0.113 4.750 4.640 -0.004 0.000 0.333 115 D C 0.555 176.872 176.300 0.027 0.000 1.611 115 D CA 0.509 54.545 54.000 0.059 0.000 0.979 115 D CB 1.332 42.203 40.800 0.119 0.000 1.457 115 D HN 0.348 nan 8.370 nan 0.000 0.646 116 T N -1.064 113.516 114.554 0.044 0.000 3.107 116 T HA 0.517 4.864 4.350 -0.004 0.000 0.249 116 T C 0.976 175.675 174.700 -0.002 0.000 1.096 116 T CA 1.034 63.141 62.100 0.011 0.000 1.012 116 T CB 0.302 69.179 68.868 0.014 0.000 0.977 116 T HN 0.856 nan 8.240 nan 0.000 0.527 117 G N 0.634 109.435 108.800 0.001 0.000 2.525 117 G HA2 0.194 4.152 3.960 -0.004 0.000 0.685 117 G HA3 0.194 4.152 3.960 -0.004 0.000 0.685 117 G C -0.943 173.958 174.900 0.001 0.000 1.290 117 G CA -0.625 44.472 45.100 -0.005 0.000 0.915 117 G HN 1.174 nan 8.290 nan 0.000 0.548 118 V N -2.510 117.415 119.914 0.018 0.000 2.823 118 V HA 0.719 4.836 4.120 -0.004 0.000 0.312 118 V C -0.045 176.046 176.094 -0.005 0.000 1.072 118 V CA -0.726 61.581 62.300 0.011 0.000 0.937 118 V CB 2.004 33.859 31.823 0.053 0.000 1.013 118 V HN 0.889 nan 8.190 nan 0.000 0.430 119 D N 2.196 122.552 120.400 -0.074 0.000 2.422 119 D HA 0.027 4.664 4.640 -0.004 0.000 0.263 119 D C 0.956 177.169 176.300 -0.145 0.000 1.334 119 D CA 0.068 53.969 54.000 -0.165 0.000 1.105 119 D CB 0.044 40.787 40.800 -0.096 0.000 1.107 119 D HN 0.767 nan 8.370 nan 0.000 0.522 120 Y N 0.787 121.086 120.300 -0.002 0.000 2.571 120 Y HA -0.004 4.539 4.550 -0.011 0.000 0.294 120 Y C 1.053 176.967 175.900 0.023 0.000 1.141 120 Y CA 0.389 58.494 58.100 0.008 0.000 1.308 120 Y CB -0.088 38.371 38.460 -0.001 0.000 1.002 120 Y HN 0.107 nan 8.280 nan 0.000 0.551 121 D N -0.693 119.614 120.400 -0.153 0.000 2.559 121 D HA 0.024 4.661 4.640 -0.004 0.000 0.234 121 D C -0.519 175.766 176.300 -0.023 0.000 1.226 121 D CA -0.469 53.526 54.000 -0.008 0.000 0.830 121 D CB -1.374 39.400 40.800 -0.044 0.000 1.028 121 D HN 0.562 nan 8.370 nan 0.000 0.492 122 H N 0.996 120.007 119.070 -0.098 0.000 2.886 122 H HA 0.114 4.666 4.556 -0.006 0.000 0.329 122 H C -1.416 173.886 175.328 -0.043 0.000 1.044 122 H CA -1.066 54.922 56.048 -0.100 0.000 1.456 122 H CB 1.366 31.056 29.762 -0.119 0.000 1.464 122 H HN -0.193 nan 8.280 nan 0.000 0.573 123 P HA -0.168 nan 4.420 nan 0.000 0.218 123 P C 0.486 177.914 177.300 0.214 0.000 1.146 123 P CA 1.410 64.582 63.100 0.120 0.000 0.813 123 P CB 0.269 32.009 31.700 0.067 0.000 0.778 124 D N -2.372 118.284 120.400 0.425 0.000 2.342 124 D HA 0.145 4.782 4.640 -0.004 0.000 0.221 124 D C 1.293 177.597 176.300 0.007 0.000 1.101 124 D CA 0.268 54.373 54.000 0.176 0.000 0.837 124 D CB -0.094 40.824 40.800 0.197 0.000 0.938 124 D HN 0.086 nan 8.370 nan 0.000 0.508 125 L N -1.165 120.076 121.223 0.030 0.000 2.713 125 L HA 0.334 4.672 4.340 -0.004 0.000 0.223 125 L C 2.209 179.096 176.870 0.028 0.000 1.040 125 L CA 0.426 55.252 54.840 -0.024 0.000 0.894 125 L CB -0.263 41.759 42.059 -0.062 0.000 1.361 125 L HN -0.080 nan 8.230 nan 0.000 0.490 126 A N 0.948 123.810 122.820 0.070 0.000 1.917 126 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 126 A C 2.359 179.982 177.584 0.065 0.000 1.182 126 A CA 2.085 54.173 52.037 0.085 0.000 0.633 126 A CB -0.676 18.383 19.000 0.099 0.000 0.819 126 A HN 0.387 nan 8.150 nan 0.000 0.448 127 A N -0.265 122.580 122.820 0.042 0.000 2.076 127 A HA -0.174 4.143 4.320 -0.004 0.000 0.220 127 A C 1.642 179.238 177.584 0.021 0.000 1.160 127 A CA 1.715 53.768 52.037 0.027 0.000 0.653 127 A CB -0.473 18.533 19.000 0.010 0.000 0.801 127 A HN 0.578 nan 8.150 nan 0.000 0.455 128 N N -0.634 118.077 118.700 0.018 0.000 2.280 128 N HA 0.149 4.886 4.740 -0.004 0.000 0.192 128 N C -0.211 175.329 175.510 0.051 0.000 1.109 128 N CA 0.157 53.216 53.050 0.014 0.000 0.855 128 N CB 0.172 38.649 38.487 -0.017 0.000 0.974 128 N HN 0.464 nan 8.380 nan 0.000 0.482 129 I N 1.318 121.934 120.570 0.078 0.000 2.311 129 I HA 0.117 4.285 4.170 -0.004 0.000 0.297 129 I C 1.395 177.603 176.117 0.152 0.000 1.131 129 I CA -0.314 61.058 61.300 0.120 0.000 1.289 129 I CB 0.862 38.937 38.000 0.125 0.000 1.446 129 I HN -0.053 nan 8.210 nan 0.000 0.524 130 A N 5.892 128.837 122.820 0.209 0.000 2.066 130 A HA -0.051 4.267 4.320 -0.004 0.000 0.218 130 A C 0.381 178.191 177.584 0.377 0.000 1.157 130 A CA 0.908 53.108 52.037 0.272 0.000 0.670 130 A CB 0.024 19.207 19.000 0.305 0.000 0.804 130 A HN 0.715 nan 8.150 nan 0.000 0.453 131 W N -2.486 118.906 121.300 0.154 0.000 3.707 131 W HA 0.473 5.135 4.660 0.002 0.000 0.294 131 W C -1.966 174.551 176.519 -0.003 0.000 1.248 131 W CA -1.524 55.808 57.345 -0.023 0.000 1.217 131 W CB 0.902 30.155 29.460 -0.346 0.000 1.306 131 W HN -0.029 nan 8.180 nan 0.000 0.532 132 c N 8.128 126.623 118.600 -0.174 0.000 2.407 132 c HA 0.817 5.384 4.570 -0.004 0.000 0.328 132 c C -0.489 173.286 174.090 -0.525 0.000 1.137 132 c CA -0.219 55.949 56.329 -0.268 0.000 1.390 132 c CB -0.909 41.522 42.510 -0.132 0.000 1.989 132 c HN 0.424 nan 8.230 nan 0.000 0.432 133 V N 3.453 122.951 119.914 -0.693 0.000 3.155 133 V HA 0.941 5.058 4.120 -0.004 0.000 0.313 133 V C -0.152 175.715 176.094 -0.379 0.000 1.162 133 V CA -0.570 61.327 62.300 -0.672 0.000 1.048 133 V CB 1.747 32.908 31.823 -1.103 0.000 1.092 133 V HN 0.739 nan 8.190 nan 0.000 0.447 134 S N -0.301 115.229 115.700 -0.282 0.000 2.536 134 S HA 0.654 5.122 4.470 -0.004 0.000 0.271 134 S C -0.007 174.504 174.600 -0.149 0.000 1.134 134 S CA 0.282 58.378 58.200 -0.174 0.000 0.897 134 S CB 1.989 65.119 63.200 -0.118 0.000 1.094 134 S HN 1.439 nan 8.310 nan 0.000 0.473 135 T N 1.887 116.367 114.554 -0.123 0.000 3.231 135 T HA 0.372 4.719 4.350 -0.004 0.000 0.292 135 T C 0.274 174.918 174.700 -0.093 0.000 1.001 135 T CA -0.307 61.719 62.100 -0.124 0.000 0.920 135 T CB -0.511 68.270 68.868 -0.145 0.000 1.140 135 T HN 0.500 nan 8.240 nan 0.000 0.525 136 L N 2.206 123.388 121.223 -0.068 0.000 2.499 136 L HA 0.294 4.631 4.340 -0.004 0.000 0.273 136 L C 1.004 177.851 176.870 -0.038 0.000 1.195 136 L CA 0.057 54.871 54.840 -0.043 0.000 0.882 136 L CB 0.076 42.115 42.059 -0.034 0.000 1.133 136 L HN 0.449 nan 8.230 nan 0.000 0.483 137 R N 2.230 122.715 120.500 -0.025 0.000 3.951 137 R HA -0.209 4.128 4.340 -0.004 0.000 0.352 137 R C 1.010 177.291 176.300 -0.031 0.000 1.178 137 R CA 0.437 56.526 56.100 -0.019 0.000 0.949 137 R CB -2.110 28.182 30.300 -0.013 0.000 1.452 137 R HN 1.136 nan 8.270 nan 0.000 0.540 138 G N 0.336 109.098 108.800 -0.064 0.000 2.179 138 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.260 138 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.260 138 G C 0.031 174.890 174.900 -0.067 0.000 0.977 138 G CA 0.647 45.686 45.100 -0.101 0.000 0.641 138 G HN 0.317 nan 8.290 nan 0.000 0.533 139 K N 1.050 121.420 120.400 -0.049 0.000 2.334 139 K HA 0.549 4.866 4.320 -0.004 0.000 0.265 139 K C 0.439 177.017 176.600 -0.037 0.000 1.039 139 K CA -0.621 55.655 56.287 -0.019 0.000 0.920 139 K CB 1.094 33.583 32.500 -0.019 0.000 1.160 139 K HN 0.034 nan 8.250 nan 0.000 0.451 140 V N 3.121 123.028 119.914 -0.011 0.000 2.421 140 V HA 0.064 4.181 4.120 -0.004 0.000 0.271 140 V C 0.139 176.224 176.094 -0.015 0.000 1.031 140 V CA -0.008 62.280 62.300 -0.020 0.000 1.032 140 V CB 0.827 32.677 31.823 0.045 0.000 1.009 140 V HN 0.671 nan 8.190 nan 0.000 0.477 141 S N 3.094 118.760 115.700 -0.057 0.000 2.561 141 S HA 0.407 4.874 4.470 -0.004 0.000 0.303 141 S C 0.618 175.163 174.600 -0.091 0.000 1.110 141 S CA -0.396 57.773 58.200 -0.052 0.000 1.034 141 S CB 1.932 65.102 63.200 -0.050 0.000 1.010 141 S HN 0.771 nan 8.310 nan 0.000 0.482 142 T N 3.599 118.120 114.554 -0.056 0.000 3.069 142 T HA 0.215 4.562 4.350 -0.004 0.000 0.252 142 T C 0.314 174.968 174.700 -0.077 0.000 1.053 142 T CA 0.192 62.252 62.100 -0.066 0.000 0.964 142 T CB -0.034 68.862 68.868 0.046 0.000 1.005 142 T HN 0.496 nan 8.240 nan 0.000 0.532 143 K N 1.235 121.598 120.400 -0.063 0.000 2.414 143 K HA 0.188 4.506 4.320 -0.004 0.000 0.272 143 K C 0.864 177.412 176.600 -0.087 0.000 0.993 143 K CA -0.166 56.083 56.287 -0.064 0.000 0.964 143 K CB 0.762 33.239 32.500 -0.039 0.000 0.925 143 K HN 0.164 nan 8.250 nan 0.000 0.487 144 L N 2.276 123.437 121.223 -0.105 0.000 2.313 144 L HA -0.104 4.234 4.340 -0.004 0.000 0.214 144 L C 2.108 178.997 176.870 0.031 0.000 1.119 144 L CA 0.973 55.726 54.840 -0.145 0.000 0.809 144 L CB -0.282 41.609 42.059 -0.279 0.000 0.933 144 L HN 0.588 nan 8.230 nan 0.000 0.449 145 R N -1.546 118.969 120.500 0.025 0.000 2.299 145 R HA 0.018 4.355 4.340 -0.004 0.000 0.197 145 R C 1.032 177.342 176.300 0.017 0.000 0.971 145 R CA 0.624 56.749 56.100 0.043 0.000 1.030 145 R CB -0.317 29.999 30.300 0.026 0.000 0.932 145 R HN 0.158 nan 8.270 nan 0.000 0.477 146 D N 0.554 120.948 120.400 -0.009 0.000 2.269 146 D HA -0.069 4.568 4.640 -0.004 0.000 0.220 146 D C 1.797 178.077 176.300 -0.034 0.000 0.962 146 D CA 1.253 55.236 54.000 -0.027 0.000 0.884 146 D CB -0.506 40.267 40.800 -0.044 0.000 1.023 146 D HN 0.376 nan 8.370 nan 0.000 0.484 147 c N 1.794 120.364 118.600 -0.049 0.000 2.432 147 c HA 0.419 4.987 4.570 -0.004 0.000 0.282 147 c C 1.406 175.514 174.090 0.030 0.000 1.388 147 c CA -0.295 56.000 56.329 -0.056 0.000 1.777 147 c CB -1.240 41.195 42.510 -0.124 0.000 1.882 147 c HN 0.140 nan 8.230 nan 0.000 0.520 148 A N 1.807 124.685 122.820 0.096 0.000 2.520 148 A HA 0.323 4.640 4.320 -0.004 0.000 0.245 148 A C 0.103 177.701 177.584 0.024 0.000 1.072 148 A CA 0.218 52.328 52.037 0.122 0.000 0.761 148 A CB -0.057 19.026 19.000 0.139 0.000 1.004 148 A HN 0.619 nan 8.150 nan 0.000 0.499 149 D N 1.693 122.089 120.400 -0.008 0.000 2.412 149 D HA 0.067 4.704 4.640 -0.004 0.000 0.257 149 D C 0.753 177.014 176.300 -0.065 0.000 1.217 149 D CA 0.317 54.290 54.000 -0.045 0.000 0.897 149 D CB 0.695 41.448 40.800 -0.078 0.000 1.132 149 D HN 0.437 nan 8.370 nan 0.000 0.493 150 Q N 2.756 122.527 119.800 -0.048 0.000 2.356 150 Q HA 0.006 4.344 4.340 -0.004 0.000 0.205 150 Q C 1.080 177.048 176.000 -0.053 0.000 0.901 150 Q CA 0.193 55.968 55.803 -0.047 0.000 0.938 150 Q CB 0.306 29.027 28.738 -0.028 0.000 1.081 150 Q HN 0.601 nan 8.270 nan 0.000 0.517 151 N N -0.506 118.158 118.700 -0.059 0.000 2.607 151 N HA -0.030 4.707 4.740 -0.004 0.000 0.207 151 N C 1.078 176.526 175.510 -0.103 0.000 1.040 151 N CA 1.569 54.594 53.050 -0.041 0.000 0.947 151 N CB 1.043 39.525 38.487 -0.008 0.000 1.293 151 N HN 0.206 nan 8.380 nan 0.000 0.446 152 G N 0.085 108.767 108.800 -0.197 0.000 2.705 152 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.193 152 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.193 152 G C 0.896 175.690 174.900 -0.177 0.000 1.015 152 G CA 0.369 45.125 45.100 -0.573 0.000 0.743 152 G HN 0.516 nan 8.290 nan 0.000 0.476 153 H N 1.371 120.412 119.070 -0.048 0.000 2.299 153 H HA -0.036 4.517 4.556 -0.005 0.000 0.302 153 H C 2.710 178.071 175.328 0.054 0.000 1.078 153 H CA 2.635 58.711 56.048 0.047 0.000 1.323 153 H CB -0.545 29.227 29.762 0.017 0.000 1.381 153 H HN 0.382 nan 8.280 nan 0.000 0.498 154 G N -0.343 108.560 108.800 0.171 0.000 2.440 154 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.218 154 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.218 154 G C 1.794 176.704 174.900 0.017 0.000 1.154 154 G CA 1.354 46.511 45.100 0.095 0.000 0.767 154 G HN 0.423 nan 8.290 nan 0.000 0.552 155 T N -0.230 114.309 114.554 -0.025 0.000 2.720 155 T HA -0.152 4.195 4.350 -0.004 0.000 0.268 155 T C 2.014 176.690 174.700 -0.039 0.000 1.037 155 T CA 1.335 63.397 62.100 -0.064 0.000 1.144 155 T CB -0.399 68.388 68.868 -0.133 0.000 0.864 155 T HN 0.388 nan 8.240 nan 0.000 0.444 156 H N 0.736 119.767 119.070 -0.064 0.000 2.270 156 H HA -0.082 4.471 4.556 -0.005 0.000 0.299 156 H C 2.600 177.870 175.328 -0.097 0.000 1.077 156 H CA 2.083 58.114 56.048 -0.028 0.000 1.294 156 H CB -0.604 29.172 29.762 0.025 0.000 1.371 156 H HN 0.276 nan 8.280 nan 0.000 0.491 157 V N 0.638 120.568 119.914 0.026 0.000 2.392 157 V HA -0.196 3.922 4.120 -0.004 0.000 0.249 157 V C 2.483 178.547 176.094 -0.050 0.000 1.059 157 V CA 1.897 64.184 62.300 -0.021 0.000 1.051 157 V CB -0.797 31.005 31.823 -0.034 0.000 0.658 157 V HN 0.364 nan 8.190 nan 0.000 0.455 158 I N 1.316 121.857 120.570 -0.048 0.000 2.202 158 I HA -0.067 4.101 4.170 -0.004 0.000 0.242 158 I C 2.789 178.845 176.117 -0.103 0.000 1.091 158 I CA 1.607 62.873 61.300 -0.057 0.000 1.368 158 I CB -1.101 36.877 38.000 -0.037 0.000 1.058 158 I HN 0.465 nan 8.210 nan 0.000 0.410 159 G N 0.045 108.756 108.800 -0.147 0.000 2.462 159 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.220 159 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.220 159 G C 1.626 176.416 174.900 -0.183 0.000 1.121 159 G CA 1.417 46.406 45.100 -0.184 0.000 0.758 159 G HN 0.294 nan 8.290 nan 0.000 0.559 160 T N 1.332 115.762 114.554 -0.207 0.000 2.812 160 T HA 0.004 4.351 4.350 -0.004 0.000 0.264 160 T C 2.371 176.929 174.700 -0.237 0.000 1.042 160 T CA 0.890 62.829 62.100 -0.267 0.000 1.140 160 T CB -0.101 68.576 68.868 -0.319 0.000 0.870 160 T HN 0.321 nan 8.240 nan 0.000 0.445 161 I N 0.529 121.007 120.570 -0.153 0.000 2.439 161 I HA 0.062 4.229 4.170 -0.004 0.000 0.251 161 I C 2.103 178.174 176.117 -0.077 0.000 1.139 161 I CA 1.130 62.373 61.300 -0.095 0.000 1.438 161 I CB -0.245 37.721 38.000 -0.056 0.000 1.085 161 I HN 0.189 nan 8.210 nan 0.000 0.427 162 A N 0.255 123.018 122.820 -0.095 0.000 2.699 162 A HA 0.609 4.927 4.320 -0.004 0.000 0.242 162 A C 0.761 178.280 177.584 -0.108 0.000 1.142 162 A CA -0.019 51.962 52.037 -0.093 0.000 1.008 162 A CB -0.238 18.720 19.000 -0.070 0.000 1.232 162 A HN 0.155 nan 8.150 nan 0.000 0.574 163 A N 0.719 123.469 122.820 -0.118 0.000 2.540 163 A HA 0.471 4.788 4.320 -0.004 0.000 0.239 163 A C 0.321 177.831 177.584 -0.124 0.000 1.061 163 A CA 0.202 52.171 52.037 -0.113 0.000 0.758 163 A CB -0.325 18.616 19.000 -0.100 0.000 0.991 163 A HN 0.591 nan 8.150 nan 0.000 0.502 164 L N 2.172 123.336 121.223 -0.098 0.000 2.453 164 L HA 0.036 4.373 4.340 -0.004 0.000 0.272 164 L C 0.896 177.685 176.870 -0.135 0.000 1.182 164 L CA -0.309 54.462 54.840 -0.114 0.000 0.858 164 L CB 0.124 42.149 42.059 -0.057 0.000 1.120 164 L HN 0.774 nan 8.230 nan 0.000 0.474 165 N N 3.290 121.863 118.700 -0.212 0.000 2.421 165 N HA 0.076 4.814 4.740 -0.004 0.000 0.260 165 N C -0.649 174.793 175.510 -0.112 0.000 1.173 165 N CA -0.063 52.858 53.050 -0.215 0.000 0.960 165 N CB -0.186 38.061 38.487 -0.400 0.000 1.273 165 N HN 0.752 nan 8.380 nan 0.000 0.497 166 N N 0.971 119.634 118.700 -0.061 0.000 3.664 166 N HA 0.247 4.985 4.740 -0.004 0.000 0.334 166 N C -0.761 174.742 175.510 -0.012 0.000 1.536 166 N CA -0.442 52.591 53.050 -0.028 0.000 0.649 166 N CB 0.025 38.502 38.487 -0.016 0.000 3.017 166 N HN 0.153 nan 8.380 nan 0.000 0.574 167 D N -0.704 119.695 120.400 -0.002 0.000 2.538 167 D HA 0.264 4.901 4.640 -0.004 0.000 0.231 167 D C 0.060 176.357 176.300 -0.005 0.000 1.229 167 D CA -0.355 53.644 54.000 -0.001 0.000 0.828 167 D CB -0.541 40.261 40.800 0.004 0.000 1.035 167 D HN 0.677 nan 8.370 nan 0.000 0.495 168 I N -4.792 115.776 120.570 -0.003 0.000 2.892 168 I HA 0.821 4.989 4.170 -0.004 0.000 0.306 168 I C 0.907 176.989 176.117 -0.059 0.000 1.078 168 I CA -0.404 60.892 61.300 -0.007 0.000 1.032 168 I CB 2.280 40.322 38.000 0.069 0.000 1.229 168 I HN 0.018 nan 8.210 nan 0.000 0.435 169 G N 2.901 111.558 108.800 -0.239 0.000 2.561 169 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.289 169 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.289 169 G C 0.064 174.756 174.900 -0.346 0.000 1.169 169 G CA 0.933 45.691 45.100 -0.571 0.000 0.980 169 G HN 1.756 nan 8.290 nan 0.000 0.550 170 V N -2.861 116.973 119.914 -0.133 0.000 3.344 170 V HA 0.953 5.071 4.120 -0.004 0.000 0.301 170 V C 0.236 176.311 176.094 -0.032 0.000 1.286 170 V CA 0.032 62.293 62.300 -0.065 0.000 1.028 170 V CB 1.102 32.906 31.823 -0.032 0.000 1.223 170 V HN 2.252 nan 8.190 nan 0.000 0.478 171 V N -0.530 119.374 119.914 -0.016 0.000 2.932 171 V HA 0.865 4.982 4.120 -0.004 0.000 0.307 171 V C 0.291 176.374 176.094 -0.019 0.000 1.147 171 V CA 0.498 62.775 62.300 -0.039 0.000 0.951 171 V CB 1.576 33.390 31.823 -0.016 0.000 1.031 171 V HN 1.535 nan 8.190 nan 0.000 0.426 172 G N 3.105 111.860 108.800 -0.075 0.000 2.580 172 G HA2 0.432 4.389 3.960 -0.004 0.000 0.278 172 G HA3 0.432 4.389 3.960 -0.004 0.000 0.278 172 G C 0.925 175.880 174.900 0.091 0.000 1.212 172 G CA 0.234 45.304 45.100 -0.051 0.000 0.939 172 G HN 0.954 nan 8.290 nan 0.000 0.513 173 V N 0.710 120.672 119.914 0.080 0.000 2.343 173 V HA -0.010 4.107 4.120 -0.004 0.000 0.247 173 V C 1.949 178.233 176.094 0.317 0.000 1.051 173 V CA 2.227 64.653 62.300 0.210 0.000 1.036 173 V CB -0.619 31.251 31.823 0.078 0.000 0.654 173 V HN 0.831 nan 8.190 nan 0.000 0.451 174 A N 0.250 123.138 122.820 0.113 0.000 2.802 174 A HA 0.616 4.933 4.320 -0.004 0.000 0.344 174 A C -2.014 175.507 177.584 -0.105 0.000 1.215 174 A CA -1.063 51.000 52.037 0.044 0.000 0.821 174 A CB 0.539 19.557 19.000 0.030 0.000 1.099 174 A HN 0.336 nan 8.150 nan 0.000 0.479 175 P HA 0.105 nan 4.420 nan 0.000 0.249 175 P C 1.165 178.324 177.300 -0.235 0.000 1.229 175 P CA 1.037 63.953 63.100 -0.307 0.000 0.788 175 P CB 0.510 31.890 31.700 -0.534 0.000 1.072 176 G N -0.707 107.976 108.800 -0.195 0.000 3.044 176 G HA2 0.048 4.005 3.960 -0.004 0.000 0.223 176 G HA3 0.048 4.005 3.960 -0.004 0.000 0.223 176 G C 0.151 175.000 174.900 -0.085 0.000 1.123 176 G CA 0.099 45.122 45.100 -0.129 0.000 0.765 176 G HN 0.179 nan 8.290 nan 0.000 0.546 177 V N 1.554 121.421 119.914 -0.078 0.000 2.599 177 V HA 0.075 4.192 4.120 -0.004 0.000 0.300 177 V C 0.335 176.389 176.094 -0.067 0.000 1.034 177 V CA -0.088 62.171 62.300 -0.068 0.000 1.115 177 V CB 0.932 32.721 31.823 -0.058 0.000 0.934 177 V HN 0.433 nan 8.190 nan 0.000 0.485 178 Q N 5.521 125.274 119.800 -0.078 0.000 2.300 178 Q HA 0.267 4.605 4.340 -0.004 0.000 0.280 178 Q C -0.534 175.400 176.000 -0.110 0.000 1.033 178 Q CA 0.224 55.982 55.803 -0.074 0.000 0.903 178 Q CB 0.814 29.493 28.738 -0.099 0.000 1.195 178 Q HN 0.519 nan 8.270 nan 0.000 0.386 179 I N 3.130 123.684 120.570 -0.027 0.000 2.474 179 I HA 0.258 4.426 4.170 -0.004 0.000 0.294 179 I C -0.909 175.314 176.117 0.176 0.000 1.005 179 I CA -0.789 60.515 61.300 0.008 0.000 1.113 179 I CB 1.233 39.250 38.000 0.028 0.000 1.289 179 I HN 0.535 nan 8.210 nan 0.000 0.436 180 Y N 3.180 123.545 120.300 0.109 0.000 2.331 180 Y HA 0.266 4.814 4.550 -0.003 0.000 0.338 180 Y C 0.745 176.672 175.900 0.044 0.000 0.992 180 Y CA -1.251 56.943 58.100 0.156 0.000 1.121 180 Y CB 1.727 40.361 38.460 0.290 0.000 1.184 180 Y HN 0.411 nan 8.280 nan 0.000 0.469 181 S N 3.614 119.385 115.700 0.119 0.000 2.423 181 S HA 0.566 5.034 4.470 -0.004 0.000 0.317 181 S C -1.046 173.486 174.600 -0.113 0.000 1.065 181 S CA -0.542 57.667 58.200 0.015 0.000 1.111 181 S CB -0.245 62.964 63.200 0.015 0.000 0.968 181 S HN 0.360 nan 8.310 nan 0.000 0.474 182 V N 7.006 126.873 119.914 -0.078 0.000 2.294 182 V HA 0.420 4.537 4.120 -0.004 0.000 0.272 182 V C 0.468 176.505 176.094 -0.094 0.000 1.027 182 V CA -0.821 61.391 62.300 -0.147 0.000 0.823 182 V CB 0.591 32.360 31.823 -0.090 0.000 1.030 182 V HN 0.832 nan 8.190 nan 0.000 0.457 183 R N 4.031 124.459 120.500 -0.120 0.000 2.242 183 R HA 0.365 4.702 4.340 -0.004 0.000 0.334 183 R C 0.552 176.814 176.300 -0.064 0.000 1.071 183 R CA 0.020 56.077 56.100 -0.073 0.000 0.922 183 R CB 0.898 31.157 30.300 -0.069 0.000 1.023 183 R HN 0.667 nan 8.270 nan 0.000 0.458 184 V N 2.547 122.440 119.914 -0.035 0.000 3.398 184 V HA 0.335 4.453 4.120 -0.004 0.000 0.298 184 V C -0.131 175.958 176.094 -0.009 0.000 1.496 184 V CA -0.269 62.017 62.300 -0.023 0.000 1.044 184 V CB -0.075 31.742 31.823 -0.010 0.000 0.880 184 V HN 0.444 nan 8.190 nan 0.000 0.443 185 L N 2.374 123.589 121.223 -0.015 0.000 2.362 185 L HA 0.672 5.010 4.340 -0.004 0.000 0.271 185 L C -0.348 176.510 176.870 -0.019 0.000 1.002 185 L CA -0.797 54.033 54.840 -0.017 0.000 0.818 185 L CB 1.858 43.897 42.059 -0.035 0.000 1.298 185 L HN 0.266 nan 8.230 nan 0.000 0.420 186 D N 1.810 122.200 120.400 -0.016 0.000 2.433 186 D HA 0.183 4.820 4.640 -0.004 0.000 0.255 186 D C 1.055 177.342 176.300 -0.020 0.000 1.226 186 D CA -0.170 53.821 54.000 -0.016 0.000 1.015 186 D CB 1.027 41.822 40.800 -0.008 0.000 1.091 186 D HN 0.535 nan 8.370 nan 0.000 0.527 187 A N -0.173 122.637 122.820 -0.017 0.000 2.084 187 A HA -0.193 4.125 4.320 -0.004 0.000 0.221 187 A C 1.993 179.568 177.584 -0.017 0.000 1.161 187 A CA 1.308 53.335 52.037 -0.017 0.000 0.653 187 A CB -0.605 18.387 19.000 -0.014 0.000 0.802 187 A HN 0.539 nan 8.150 nan 0.000 0.457 188 R N -1.609 118.880 120.500 -0.018 0.000 2.388 188 R HA 0.290 4.627 4.340 -0.004 0.000 0.247 188 R C 1.158 177.433 176.300 -0.041 0.000 0.931 188 R CA 0.561 56.648 56.100 -0.022 0.000 1.082 188 R CB 0.045 30.336 30.300 -0.015 0.000 1.135 188 R HN 0.593 nan 8.270 nan 0.000 0.525 189 G N 0.727 109.494 108.800 -0.054 0.000 2.179 189 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.257 189 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.257 189 G C 0.003 174.858 174.900 -0.076 0.000 1.010 189 G CA 0.694 45.735 45.100 -0.098 0.000 0.736 189 G HN 0.357 nan 8.290 nan 0.000 0.513 190 S N -0.422 115.257 115.700 -0.035 0.000 2.508 190 S HA 0.808 5.275 4.470 -0.004 0.000 0.284 190 S C 0.496 175.104 174.600 0.013 0.000 1.192 190 S CA 0.676 58.874 58.200 -0.004 0.000 1.070 190 S CB 1.406 64.611 63.200 0.008 0.000 1.004 190 S HN 1.630 nan 8.310 nan 0.000 0.493 191 G N 1.702 110.527 108.800 0.043 0.000 2.690 191 G HA2 0.599 4.557 3.960 -0.004 0.000 0.291 191 G HA3 0.599 4.557 3.960 -0.004 0.000 0.291 191 G C -0.977 173.999 174.900 0.126 0.000 1.403 191 G CA -0.591 44.545 45.100 0.059 0.000 0.864 191 G HN 0.984 nan 8.290 nan 0.000 0.480 192 S N -0.896 114.888 115.700 0.140 0.000 2.638 192 S HA 0.433 4.901 4.470 -0.004 0.000 0.298 192 S C 0.539 175.333 174.600 0.323 0.000 1.111 192 S CA -0.732 57.605 58.200 0.228 0.000 1.027 192 S CB 1.524 64.816 63.200 0.152 0.000 1.064 192 S HN 0.566 nan 8.310 nan 0.000 0.525 193 Y N 1.083 121.481 120.300 0.163 0.000 2.293 193 Y HA -0.177 4.369 4.550 -0.007 0.000 0.291 193 Y C 3.123 179.200 175.900 0.295 0.000 1.137 193 Y CA 1.165 59.389 58.100 0.208 0.000 1.202 193 Y CB -0.146 38.467 38.460 0.254 0.000 0.990 193 Y HN 0.900 nan 8.280 nan 0.000 0.537 194 S N -0.072 115.904 115.700 0.461 0.000 2.348 194 S HA -0.216 4.251 4.470 -0.004 0.000 0.221 194 S C 1.529 176.257 174.600 0.214 0.000 1.033 194 S CA 1.580 60.004 58.200 0.374 0.000 1.010 194 S CB -0.613 62.704 63.200 0.195 0.000 0.891 194 S HN 0.353 nan 8.310 nan 0.000 0.442 195 D N 1.925 122.393 120.400 0.114 0.000 2.158 195 D HA -0.034 4.604 4.640 -0.004 0.000 0.197 195 D C 1.905 178.231 176.300 0.044 0.000 0.995 195 D CA 1.221 55.238 54.000 0.028 0.000 0.846 195 D CB -0.471 40.339 40.800 0.016 0.000 0.941 195 D HN 0.496 nan 8.370 nan 0.000 0.456 196 I N 0.863 121.484 120.570 0.085 0.000 2.252 196 I HA -0.195 3.972 4.170 -0.004 0.000 0.245 196 I C 2.423 178.588 176.117 0.079 0.000 1.102 196 I CA 0.918 62.246 61.300 0.048 0.000 1.385 196 I CB -0.184 37.805 38.000 -0.018 0.000 1.064 196 I HN -0.075 nan 8.210 nan 0.000 0.414 197 A N 0.852 123.771 122.820 0.165 0.000 1.969 197 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 197 A C 2.268 180.050 177.584 0.331 0.000 1.169 197 A CA 1.288 53.459 52.037 0.223 0.000 0.635 197 A CB -0.703 18.462 19.000 0.276 0.000 0.810 197 A HN 0.392 nan 8.150 nan 0.000 0.445 198 I N -0.463 120.258 120.570 0.252 0.000 2.353 198 I HA -0.136 4.031 4.170 -0.004 0.000 0.248 198 I C 2.711 178.831 176.117 0.005 0.000 1.119 198 I CA 0.834 62.124 61.300 -0.017 0.000 1.417 198 I CB -0.688 37.010 38.000 -0.503 0.000 1.078 198 I HN 0.376 nan 8.210 nan 0.000 0.421 199 G N 1.842 110.649 108.800 0.011 0.000 2.553 199 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.218 199 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.218 199 G C 1.661 176.612 174.900 0.086 0.000 1.195 199 G CA 1.138 46.253 45.100 0.025 0.000 0.779 199 G HN 0.340 nan 8.290 nan 0.000 0.577 200 I N 0.621 121.253 120.570 0.104 0.000 2.208 200 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 200 I C 2.668 178.877 176.117 0.154 0.000 1.097 200 I CA 1.699 63.071 61.300 0.121 0.000 1.363 200 I CB -0.266 37.791 38.000 0.095 0.000 1.051 200 I HN 0.367 nan 8.210 nan 0.000 0.413 201 E N 0.534 120.847 120.200 0.189 0.000 2.072 201 E HA -0.257 4.091 4.350 -0.004 0.000 0.191 201 E C 2.258 178.992 176.600 0.224 0.000 0.985 201 E CA 1.057 57.594 56.400 0.227 0.000 0.801 201 E CB 0.096 30.003 29.700 0.345 0.000 0.750 201 E HN 0.350 nan 8.360 nan 0.000 0.452 202 Q N 0.236 120.165 119.800 0.214 0.000 2.061 202 Q HA -0.173 4.164 4.340 -0.004 0.000 0.204 202 Q C 2.206 178.429 176.000 0.372 0.000 0.984 202 Q CA 1.674 57.648 55.803 0.284 0.000 0.846 202 Q CB -0.706 28.139 28.738 0.177 0.000 0.902 202 Q HN 0.427 nan 8.270 nan 0.000 0.421 203 A N 0.402 123.402 122.820 0.300 0.000 1.978 203 A HA -0.160 4.158 4.320 -0.004 0.000 0.220 203 A C 2.144 179.897 177.584 0.281 0.000 1.170 203 A CA 1.324 53.569 52.037 0.347 0.000 0.636 203 A CB -0.621 18.539 19.000 0.266 0.000 0.810 203 A HN 0.359 nan 8.150 nan 0.000 0.448 204 I N -0.736 119.956 120.570 0.204 0.000 2.333 204 I HA -0.148 4.020 4.170 -0.004 0.000 0.246 204 I C 2.110 178.300 176.117 0.121 0.000 1.106 204 I CA 0.763 62.152 61.300 0.149 0.000 1.411 204 I CB -0.276 37.797 38.000 0.120 0.000 1.082 204 I HN 0.216 nan 8.210 nan 0.000 0.420 205 L N 0.652 121.952 121.223 0.129 0.000 2.217 205 L HA 0.140 4.477 4.340 -0.004 0.000 0.211 205 L C 1.377 178.228 176.870 -0.032 0.000 1.107 205 L CA 0.460 55.341 54.840 0.069 0.000 0.783 205 L CB -1.235 40.884 42.059 0.100 0.000 0.919 205 L HN 0.459 nan 8.230 nan 0.000 0.442 206 G N 0.098 108.863 108.800 -0.057 0.000 2.894 206 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.247 206 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.247 206 G C -1.871 172.443 174.900 -0.975 0.000 1.442 206 G CA -0.324 44.492 45.100 -0.474 0.000 0.897 206 G HN 0.060 nan 8.290 nan 0.000 0.550 207 P HA -0.115 nan 4.420 nan 0.000 0.218 207 P C 1.338 178.298 177.300 -0.566 0.000 1.150 207 P CA 2.297 64.522 63.100 -1.457 0.000 0.841 207 P CB -0.007 31.004 31.700 -1.148 0.000 0.784 208 D N -3.089 117.084 120.400 -0.379 0.000 2.423 208 D HA 0.139 4.777 4.640 -0.004 0.000 0.212 208 D C 1.189 177.423 176.300 -0.109 0.000 1.060 208 D CA 0.903 54.786 54.000 -0.195 0.000 0.872 208 D CB -0.208 40.499 40.800 -0.155 0.000 1.012 208 D HN 0.208 nan 8.370 nan 0.000 0.503 209 G N -0.547 108.199 108.800 -0.090 0.000 2.542 209 G HA2 0.218 4.176 3.960 -0.004 0.000 0.223 209 G HA3 0.218 4.176 3.960 -0.004 0.000 0.223 209 G C -0.689 174.211 174.900 0.000 0.000 1.041 209 G CA -0.097 44.979 45.100 -0.040 0.000 0.928 209 G HN 0.335 nan 8.290 nan 0.000 0.558 210 V N -0.001 119.907 119.914 -0.009 0.000 2.857 210 V HA 0.525 4.642 4.120 -0.004 0.000 0.267 210 V C 0.928 177.022 176.094 -0.002 0.000 1.193 210 V CA 0.024 62.321 62.300 -0.005 0.000 0.933 210 V CB 0.566 32.378 31.823 -0.019 0.000 1.073 210 V HN 0.865 nan 8.190 nan 0.000 0.479 211 A N 3.171 126.003 122.820 0.020 0.000 1.873 211 A HA 0.073 4.391 4.320 -0.004 0.000 0.215 211 A C 0.820 178.414 177.584 0.017 0.000 1.186 211 A CA 2.120 54.173 52.037 0.028 0.000 0.616 211 A CB -0.047 18.979 19.000 0.043 0.000 0.823 211 A HN 0.905 nan 8.150 nan 0.000 0.442 212 D N -2.645 117.763 120.400 0.013 0.000 2.318 212 D HA 0.472 5.109 4.640 -0.004 0.000 0.233 212 D C -0.115 176.189 176.300 0.007 0.000 1.348 212 D CA -0.293 53.713 54.000 0.011 0.000 0.983 212 D CB 0.693 41.501 40.800 0.014 0.000 1.416 212 D HN -0.000 nan 8.370 nan 0.000 0.558 213 K N 1.884 122.286 120.400 0.003 0.000 2.435 213 K HA 0.289 4.606 4.320 -0.004 0.000 0.199 213 K C 0.600 177.198 176.600 -0.004 0.000 1.153 213 K CA 0.050 56.335 56.287 -0.003 0.000 0.974 213 K CB 0.981 33.477 32.500 -0.007 0.000 0.997 213 K HN 0.406 nan 8.250 nan 0.000 0.547 214 D N -2.252 118.148 120.400 -0.000 0.000 1.513 214 D HA -0.095 4.542 4.640 -0.004 0.000 0.309 214 D C 0.431 176.734 176.300 0.004 0.000 0.516 214 D CA 1.185 55.186 54.000 0.002 0.000 0.593 214 D CB -0.666 40.136 40.800 0.004 0.000 3.084 214 D HN 0.173 nan 8.370 nan 0.000 0.370 215 G N 0.030 108.834 108.800 0.006 0.000 2.791 215 G HA2 0.488 4.445 3.960 -0.004 0.000 0.158 215 G HA3 0.488 4.445 3.960 -0.004 0.000 0.158 215 G C -0.459 174.445 174.900 0.008 0.000 1.193 215 G CA 1.111 46.215 45.100 0.007 0.000 1.032 215 G HN 0.491 nan 8.290 nan 0.000 0.557 216 D N -2.436 117.969 120.400 0.008 0.000 1.274 216 D HA 0.022 4.659 4.640 -0.004 0.000 0.860 216 D C 0.972 177.277 176.300 0.009 0.000 0.364 216 D CA 1.088 55.094 54.000 0.010 0.000 1.382 216 D CB -0.908 39.898 40.800 0.011 0.000 0.968 216 D HN 1.199 nan 8.370 nan 0.000 0.390 217 G N 2.083 110.888 108.800 0.008 0.000 3.963 217 G HA2 0.550 4.507 3.960 -0.004 0.000 0.315 217 G HA3 0.550 4.507 3.960 -0.004 0.000 0.315 217 G C 0.143 175.047 174.900 0.007 0.000 1.254 217 G CA -0.335 44.770 45.100 0.008 0.000 1.395 217 G HN 0.243 nan 8.290 nan 0.000 0.538 218 I N 1.356 121.933 120.570 0.012 0.000 2.441 218 I HA 0.447 4.614 4.170 -0.004 0.000 0.295 218 I C 0.290 176.417 176.117 0.017 0.000 0.994 218 I CA -0.703 60.606 61.300 0.015 0.000 1.144 218 I CB 2.021 40.036 38.000 0.026 0.000 1.314 218 I HN 0.194 nan 8.210 nan 0.000 0.445 219 I N 2.897 123.476 120.570 0.015 0.000 4.021 219 I HA 0.257 4.424 4.170 -0.004 0.000 0.245 219 I C 1.098 177.225 176.117 0.017 0.000 1.093 219 I CA -0.011 61.300 61.300 0.017 0.000 1.702 219 I CB -0.075 37.936 38.000 0.017 0.000 1.597 219 I HN 0.564 nan 8.210 nan 0.000 0.443 220 A N 1.125 123.952 122.820 0.012 0.000 2.477 220 A HA 0.429 4.746 4.320 -0.004 0.000 0.246 220 A C 1.103 178.697 177.584 0.018 0.000 1.078 220 A CA 0.737 52.778 52.037 0.007 0.000 0.770 220 A CB -0.395 18.604 19.000 -0.001 0.000 1.011 220 A HN 0.969 nan 8.150 nan 0.000 0.494 221 G N 1.286 110.090 108.800 0.008 0.000 2.148 221 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.254 221 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.254 221 G C -0.055 174.902 174.900 0.096 0.000 0.981 221 G CA 0.448 45.579 45.100 0.050 0.000 0.670 221 G HN 1.064 nan 8.290 nan 0.000 0.528 222 D N 0.128 120.555 120.400 0.044 0.000 2.349 222 D HA 0.520 5.157 4.640 -0.004 0.000 0.232 222 D C -1.345 174.972 176.300 0.029 0.000 1.071 222 D CA -2.054 51.983 54.000 0.061 0.000 0.832 222 D CB 1.894 42.720 40.800 0.043 0.000 1.086 222 D HN 0.087 nan 8.370 nan 0.000 0.504 223 P HA 0.099 nan 4.420 nan 0.000 0.230 223 P C 0.518 177.825 177.300 0.013 0.000 1.168 223 P CA 0.310 63.427 63.100 0.027 0.000 0.793 223 P CB 0.635 32.401 31.700 0.111 0.000 0.851 224 D N -0.438 119.975 120.400 0.021 0.000 2.323 224 D HA 0.062 4.699 4.640 -0.004 0.000 0.209 224 D C 1.024 177.323 176.300 -0.003 0.000 0.973 224 D CA 0.450 54.454 54.000 0.008 0.000 0.874 224 D CB 0.162 40.969 40.800 0.013 0.000 0.930 224 D HN 0.112 nan 8.370 nan 0.000 0.521 225 A N 1.389 124.209 122.820 -0.001 0.000 2.264 225 A HA 0.303 4.620 4.320 -0.004 0.000 0.304 225 A C 0.323 177.902 177.584 -0.009 0.000 1.100 225 A CA -0.497 51.537 52.037 -0.005 0.000 0.839 225 A CB 0.684 19.688 19.000 0.006 0.000 1.121 225 A HN -0.020 nan 8.150 nan 0.000 0.496 226 D N -0.258 120.138 120.400 -0.007 0.000 2.501 226 D HA 0.363 5.000 4.640 -0.004 0.000 0.224 226 D C 0.463 176.836 176.300 0.121 0.000 1.202 226 D CA 0.379 54.398 54.000 0.032 0.000 0.829 226 D CB -0.420 40.355 40.800 -0.042 0.000 1.023 226 D HN 0.589 nan 8.370 nan 0.000 0.499 227 A N 0.671 123.539 122.820 0.079 0.000 2.498 227 A HA 0.505 4.823 4.320 -0.004 0.000 0.239 227 A C 0.939 178.596 177.584 0.121 0.000 1.068 227 A CA 0.031 52.143 52.037 0.125 0.000 0.766 227 A CB 0.090 19.133 19.000 0.072 0.000 1.003 227 A HN 0.444 nan 8.150 nan 0.000 0.497 228 A N 1.540 124.464 122.820 0.174 0.000 2.448 228 A HA 0.402 4.719 4.320 -0.004 0.000 0.239 228 A C 0.625 178.216 177.584 0.011 0.000 1.080 228 A CA 0.323 52.376 52.037 0.027 0.000 0.779 228 A CB 0.002 19.059 19.000 0.096 0.000 1.026 228 A HN 0.850 nan 8.150 nan 0.000 0.499 229 E N -0.793 119.388 120.200 -0.032 0.000 2.489 229 E HA 0.309 4.656 4.350 -0.004 0.000 0.204 229 E C -0.815 175.786 176.600 0.003 0.000 1.006 229 E CA 0.451 56.840 56.400 -0.017 0.000 0.936 229 E CB 0.912 30.589 29.700 -0.039 0.000 1.002 229 E HN 0.310 nan 8.360 nan 0.000 0.488 230 V N 1.359 121.278 119.914 0.009 0.000 2.752 230 V HA 0.363 4.481 4.120 -0.004 0.000 0.302 230 V C -0.946 175.179 176.094 0.053 0.000 1.133 230 V CA -0.646 61.673 62.300 0.031 0.000 0.919 230 V CB 2.105 33.939 31.823 0.019 0.000 1.026 230 V HN 0.002 nan 8.190 nan 0.000 0.429 231 I N 3.176 123.792 120.570 0.077 0.000 2.355 231 I HA 0.459 4.626 4.170 -0.004 0.000 0.288 231 I C 0.085 176.255 176.117 0.088 0.000 0.999 231 I CA -0.144 61.211 61.300 0.093 0.000 1.163 231 I CB 1.886 39.950 38.000 0.106 0.000 1.316 231 I HN 0.591 nan 8.210 nan 0.000 0.454 232 S N 8.061 123.810 115.700 0.081 0.000 2.433 232 S HA 0.639 5.106 4.470 -0.004 0.000 0.310 232 S C -0.442 174.207 174.600 0.081 0.000 1.097 232 S CA -0.645 57.603 58.200 0.079 0.000 1.103 232 S CB 0.473 63.712 63.200 0.066 0.000 0.992 232 S HN 0.507 nan 8.310 nan 0.000 0.469 233 M N 4.226 123.877 119.600 0.085 0.000 2.018 233 M HA 0.273 4.750 4.480 -0.004 0.000 0.311 233 M C -0.164 176.190 176.300 0.089 0.000 0.928 233 M CA -0.333 55.014 55.300 0.079 0.000 0.911 233 M CB 1.658 34.296 32.600 0.063 0.000 1.447 233 M HN 0.423 nan 8.290 nan 0.000 0.407 234 S N 4.319 120.089 115.700 0.116 0.000 3.149 234 S HA 0.418 4.886 4.470 -0.004 0.000 0.228 234 S C -0.467 174.211 174.600 0.130 0.000 1.393 234 S CA -0.532 57.763 58.200 0.158 0.000 1.224 234 S CB -0.819 62.522 63.200 0.235 0.000 1.112 234 S HN 0.566 nan 8.310 nan 0.000 0.502 235 L N -2.473 118.789 121.223 0.064 0.000 2.540 235 L HA 1.066 5.404 4.340 -0.004 0.000 0.256 235 L C -0.544 176.333 176.870 0.013 0.000 1.001 235 L CA -0.734 54.116 54.840 0.016 0.000 0.843 235 L CB 1.099 43.156 42.059 -0.003 0.000 1.436 235 L HN 0.058 nan 8.230 nan 0.000 0.410 236 G N -1.153 107.654 108.800 0.010 0.000 2.720 236 G HA2 0.762 4.719 3.960 -0.004 0.000 0.295 236 G HA3 0.762 4.719 3.960 -0.004 0.000 0.295 236 G C -1.361 173.586 174.900 0.078 0.000 1.437 236 G CA -0.242 44.873 45.100 0.025 0.000 0.886 236 G HN 1.079 nan 8.290 nan 0.000 0.509 237 G N -0.224 108.664 108.800 0.146 0.000 2.672 237 G HA2 0.775 4.732 3.960 -0.004 0.000 0.292 237 G HA3 0.775 4.732 3.960 -0.004 0.000 0.292 237 G C -2.067 173.021 174.900 0.313 0.000 1.375 237 G CA -1.194 44.083 45.100 0.295 0.000 0.890 237 G HN 0.398 nan 8.290 nan 0.000 0.476 238 P HA 0.208 nan 4.420 nan 0.000 0.238 238 P C 0.836 178.228 177.300 0.153 0.000 1.183 238 P CA 0.443 63.656 63.100 0.189 0.000 0.813 238 P CB 0.615 32.354 31.700 0.064 0.000 0.944 239 A N 0.881 123.684 122.820 -0.029 0.000 2.425 239 A HA 0.282 4.599 4.320 -0.004 0.000 0.249 239 A C -0.229 177.114 177.584 -0.402 0.000 1.084 239 A CA 0.081 51.919 52.037 -0.331 0.000 0.781 239 A CB -0.348 18.149 19.000 -0.837 0.000 1.019 239 A HN -0.017 nan 8.150 nan 0.000 0.490 240 D N 1.399 121.460 120.400 -0.565 0.000 2.441 240 D HA 0.387 5.024 4.640 -0.004 0.000 0.231 240 D C -1.331 174.869 176.300 -0.166 0.000 1.073 240 D CA -0.246 53.388 54.000 -0.610 0.000 0.850 240 D CB 0.636 40.987 40.800 -0.748 0.000 1.062 240 D HN 0.384 nan 8.370 nan 0.000 0.524 241 D N 2.156 122.553 120.400 -0.004 0.000 2.375 241 D HA 0.175 4.813 4.640 -0.004 0.000 0.247 241 D C 0.959 177.258 176.300 -0.002 0.000 1.061 241 D CA -0.520 53.510 54.000 0.050 0.000 0.834 241 D CB 2.207 43.053 40.800 0.078 0.000 1.247 241 D HN 0.181 nan 8.370 nan 0.000 0.489 242 S N 1.097 116.832 115.700 0.059 0.000 2.359 242 S HA -0.250 4.217 4.470 -0.004 0.000 0.223 242 S C 1.893 176.487 174.600 -0.010 0.000 1.039 242 S CA 1.452 59.690 58.200 0.062 0.000 1.042 242 S CB -0.508 62.743 63.200 0.086 0.000 0.915 242 S HN 0.723 nan 8.310 nan 0.000 0.439 243 Y N 1.527 121.814 120.300 -0.021 0.000 2.181 243 Y HA -0.034 4.513 4.550 -0.005 0.000 0.288 243 Y C 2.140 177.956 175.900 -0.140 0.000 1.146 243 Y CA 0.884 58.908 58.100 -0.125 0.000 1.164 243 Y CB -0.888 37.480 38.460 -0.153 0.000 0.982 243 Y HN 0.160 nan 8.280 nan 0.000 0.515 244 L N -0.402 120.275 121.223 -0.911 0.000 2.017 244 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 244 L C 2.465 179.190 176.870 -0.242 0.000 1.073 244 L CA 1.896 56.421 54.840 -0.525 0.000 0.745 244 L CB -1.146 40.656 42.059 -0.429 0.000 0.894 244 L HN 0.425 nan 8.230 nan 0.000 0.432 245 Y N 0.365 120.419 120.300 -0.410 0.000 2.242 245 Y HA -0.224 4.323 4.550 -0.005 0.000 0.291 245 Y C 2.103 177.761 175.900 -0.403 0.000 1.137 245 Y CA 1.734 59.446 58.100 -0.648 0.000 1.181 245 Y CB -0.605 37.302 38.460 -0.922 0.000 0.989 245 Y HN 0.369 nan 8.280 nan 0.000 0.527 246 D N -0.410 119.758 120.400 -0.386 0.000 2.106 246 D HA -0.259 4.378 4.640 -0.004 0.000 0.191 246 D C 2.152 178.292 176.300 -0.266 0.000 0.997 246 D CA 1.966 55.760 54.000 -0.343 0.000 0.834 246 D CB -0.255 40.423 40.800 -0.203 0.000 0.956 246 D HN 0.285 nan 8.370 nan 0.000 0.448 247 M N 0.173 119.644 119.600 -0.217 0.000 2.080 247 M HA -0.121 4.356 4.480 -0.004 0.000 0.260 247 M C 1.620 177.866 176.300 -0.091 0.000 1.068 247 M CA 1.167 56.386 55.300 -0.135 0.000 1.109 247 M CB -0.387 32.142 32.600 -0.119 0.000 1.342 247 M HN 0.058 nan 8.290 nan 0.000 0.405 248 I N -0.083 120.416 120.570 -0.119 0.000 2.091 248 I HA -0.347 3.820 4.170 -0.004 0.000 0.239 248 I C 2.472 178.542 176.117 -0.078 0.000 1.061 248 I CA 1.838 63.100 61.300 -0.063 0.000 1.317 248 I CB -1.343 36.627 38.000 -0.050 0.000 1.031 248 I HN 0.323 nan 8.210 nan 0.000 0.401 249 I N 0.339 120.761 120.570 -0.246 0.000 2.315 249 I HA -0.318 3.850 4.170 -0.004 0.000 0.251 249 I C 2.605 178.708 176.117 -0.024 0.000 1.125 249 I CA 1.167 62.354 61.300 -0.188 0.000 1.392 249 I CB -0.266 37.505 38.000 -0.381 0.000 1.065 249 I HN 0.337 nan 8.210 nan 0.000 0.424 250 Q N 0.192 119.967 119.800 -0.042 0.000 2.123 250 Q HA -0.040 4.298 4.340 -0.004 0.000 0.199 250 Q C 2.463 178.486 176.000 0.038 0.000 0.966 250 Q CA 1.610 57.413 55.803 -0.001 0.000 0.845 250 Q CB -0.528 28.209 28.738 -0.003 0.000 0.907 250 Q HN 0.553 nan 8.270 nan 0.000 0.439 251 A N 0.193 123.046 122.820 0.056 0.000 1.858 251 A HA -0.224 4.094 4.320 -0.004 0.000 0.216 251 A C 2.056 179.696 177.584 0.093 0.000 1.190 251 A CA 1.520 53.604 52.037 0.080 0.000 0.617 251 A CB -1.051 18.006 19.000 0.095 0.000 0.827 251 A HN 0.403 nan 8.150 nan 0.000 0.443 252 Y N 1.473 121.774 120.300 0.002 0.000 2.128 252 Y HA -0.282 4.265 4.550 -0.005 0.000 0.284 252 Y C 2.129 178.030 175.900 0.001 0.000 1.154 252 Y CA 2.351 60.456 58.100 0.008 0.000 1.149 252 Y CB -0.398 38.065 38.460 0.005 0.000 0.976 252 Y HN 0.343 nan 8.280 nan 0.000 0.505 253 N N 0.400 119.125 118.700 0.042 0.000 2.272 253 N HA -0.136 4.601 4.740 -0.004 0.000 0.185 253 N C 1.517 176.982 175.510 -0.075 0.000 1.014 253 N CA 1.293 54.319 53.050 -0.039 0.000 0.870 253 N CB -0.618 37.885 38.487 0.028 0.000 0.975 253 N HN 0.502 nan 8.380 nan 0.000 0.433 254 A N -0.341 122.453 122.820 -0.043 0.000 2.259 254 A HA 0.404 4.721 4.320 -0.004 0.000 0.208 254 A C 1.430 178.980 177.584 -0.056 0.000 1.201 254 A CA 0.638 52.658 52.037 -0.029 0.000 0.824 254 A CB -0.635 18.370 19.000 0.009 0.000 0.838 254 A HN 0.299 nan 8.150 nan 0.000 0.485 255 G N -0.601 108.120 108.800 -0.131 0.000 2.160 255 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.251 255 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.251 255 G C 0.052 174.895 174.900 -0.095 0.000 1.008 255 G CA 0.363 45.371 45.100 -0.155 0.000 0.724 255 G HN 0.535 nan 8.290 nan 0.000 0.514 256 I N 0.819 121.359 120.570 -0.050 0.000 2.371 256 I HA 0.292 4.459 4.170 -0.004 0.000 0.290 256 I C 0.947 177.091 176.117 0.045 0.000 1.028 256 I CA -0.928 60.378 61.300 0.011 0.000 1.345 256 I CB 1.504 39.533 38.000 0.049 0.000 1.407 256 I HN -0.148 nan 8.210 nan 0.000 0.501 257 V N 7.875 127.819 119.914 0.049 0.000 2.521 257 V HA 0.156 4.273 4.120 -0.004 0.000 0.286 257 V C 0.314 176.475 176.094 0.111 0.000 1.034 257 V CA 0.097 62.450 62.300 0.089 0.000 1.045 257 V CB 0.591 32.450 31.823 0.061 0.000 0.974 257 V HN 0.430 nan 8.190 nan 0.000 0.480 258 I N 5.768 126.429 120.570 0.150 0.000 2.377 258 I HA 0.582 4.749 4.170 -0.004 0.000 0.293 258 I C -0.573 175.629 176.117 0.142 0.000 0.987 258 I CA -0.657 60.730 61.300 0.145 0.000 1.185 258 I CB 1.761 39.860 38.000 0.165 0.000 1.341 258 I HN 0.249 nan 8.210 nan 0.000 0.455 259 V N 4.591 124.579 119.914 0.123 0.000 2.638 259 V HA 0.905 5.022 4.120 -0.004 0.000 0.306 259 V C -0.208 175.953 176.094 0.112 0.000 1.052 259 V CA -0.509 61.864 62.300 0.122 0.000 0.885 259 V CB 1.523 33.412 31.823 0.111 0.000 0.999 259 V HN 0.900 nan 8.190 nan 0.000 0.424 260 A N 3.013 125.900 122.820 0.111 0.000 2.549 260 A HA 0.953 5.270 4.320 -0.004 0.000 0.297 260 A C -0.215 177.422 177.584 0.088 0.000 1.061 260 A CA -0.241 51.851 52.037 0.092 0.000 0.690 260 A CB 1.641 20.688 19.000 0.078 0.000 1.287 260 A HN 1.698 nan 8.150 nan 0.000 0.402 261 A N 0.808 123.678 122.820 0.084 0.000 2.477 261 A HA 0.475 4.792 4.320 -0.004 0.000 0.246 261 A C 1.356 178.975 177.584 0.059 0.000 1.078 261 A CA 0.606 52.696 52.037 0.088 0.000 0.770 261 A CB 0.146 19.203 19.000 0.094 0.000 1.011 261 A HN 1.422 nan 8.150 nan 0.000 0.494 262 S N 1.201 116.941 115.700 0.068 0.000 2.382 262 S HA 0.279 4.746 4.470 -0.004 0.000 0.228 262 S C 1.048 175.657 174.600 0.016 0.000 1.027 262 S CA 1.727 59.948 58.200 0.035 0.000 0.991 262 S CB -0.487 62.744 63.200 0.052 0.000 0.823 262 S HN 2.430 nan 8.310 nan 0.000 0.469 263 G N 0.362 109.194 108.800 0.052 0.000 2.525 263 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.685 263 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.685 263 G C -0.876 174.089 174.900 0.107 0.000 1.285 263 G CA -0.575 44.552 45.100 0.045 0.000 0.849 263 G HN 0.202 nan 8.290 nan 0.000 0.653 264 N N 0.054 118.802 118.700 0.079 0.000 2.467 264 N HA 0.351 5.088 4.740 -0.004 0.000 0.278 264 N C 0.623 176.205 175.510 0.120 0.000 1.306 264 N CA -0.053 53.072 53.050 0.125 0.000 0.905 264 N CB 1.132 39.524 38.487 -0.158 0.000 1.236 264 N HN 0.575 nan 8.380 nan 0.000 0.509 265 E N -0.982 119.280 120.200 0.102 0.000 2.583 265 E HA 0.287 4.634 4.350 -0.004 0.000 0.213 265 E C 1.051 177.692 176.600 0.067 0.000 0.989 265 E CA -0.130 56.312 56.400 0.070 0.000 0.991 265 E CB 0.366 30.084 29.700 0.030 0.000 1.040 265 E HN 0.204 nan 8.360 nan 0.000 0.481 266 G N 1.060 109.908 108.800 0.080 0.000 2.233 266 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.270 266 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.270 266 G C 0.560 175.461 174.900 0.001 0.000 1.011 266 G CA 0.294 45.411 45.100 0.028 0.000 0.762 266 G HN 0.538 nan 8.290 nan 0.000 0.511 267 A N -0.063 122.758 122.820 0.002 0.000 2.386 267 A HA 0.665 4.982 4.320 -0.004 0.000 0.246 267 A C -0.230 177.337 177.584 -0.027 0.000 1.089 267 A CA -0.326 51.703 52.037 -0.014 0.000 0.790 267 A CB 0.573 19.561 19.000 -0.018 0.000 1.042 267 A HN 0.117 nan 8.150 nan 0.000 0.497 268 P HA 0.065 nan 4.420 nan 0.000 0.245 268 P C -0.093 177.186 177.300 -0.035 0.000 1.212 268 P CA 1.065 64.146 63.100 -0.031 0.000 0.774 268 P CB 0.040 31.726 31.700 -0.024 0.000 0.999 269 S N -3.285 112.383 115.700 -0.053 0.000 2.625 269 S HA 0.683 5.150 4.470 -0.004 0.000 0.271 269 S C -3.313 171.219 174.600 -0.113 0.000 1.161 269 S CA -2.026 56.128 58.200 -0.076 0.000 0.820 269 S CB 1.254 64.395 63.200 -0.098 0.000 1.137 269 S HN -0.307 nan 8.310 nan 0.000 0.470 270 P HA 0.409 nan 4.420 nan 0.000 0.274 270 P C -0.152 176.950 177.300 -0.330 0.000 1.231 270 P CA -0.224 62.766 63.100 -0.182 0.000 0.790 270 P CB 0.541 32.142 31.700 -0.164 0.000 0.951 271 S N 0.507 116.052 115.700 -0.259 0.000 2.658 271 S HA 0.084 4.552 4.470 -0.004 0.000 0.249 271 S C -0.231 174.050 174.600 -0.531 0.000 1.363 271 S CA 0.302 58.317 58.200 -0.308 0.000 0.964 271 S CB -0.265 62.873 63.200 -0.103 0.000 0.973 271 S HN 0.268 nan 8.310 nan 0.000 0.588 272 Y N 1.416 121.637 120.300 -0.132 0.000 2.342 272 Y HA 0.334 4.881 4.550 -0.005 0.000 0.334 272 Y C -1.398 174.426 175.900 -0.126 0.000 1.067 272 Y CA -2.058 55.914 58.100 -0.213 0.000 1.128 272 Y CB 0.870 39.232 38.460 -0.164 0.000 1.200 272 Y HN 0.439 nan 8.280 nan 0.000 0.464 273 P HA 0.054 nan 4.420 nan 0.000 0.251 273 P C 1.073 178.369 177.300 -0.007 0.000 1.223 273 P CA 0.793 63.949 63.100 0.093 0.000 0.796 273 P CB 0.255 32.120 31.700 0.274 0.000 1.068 274 A N 1.660 124.451 122.820 -0.048 0.000 1.954 274 A HA -0.264 4.053 4.320 -0.004 0.000 0.222 274 A C 2.348 179.850 177.584 -0.137 0.000 1.199 274 A CA 2.576 54.581 52.037 -0.053 0.000 0.657 274 A CB -1.593 17.375 19.000 -0.054 0.000 0.823 274 A HN 0.286 nan 8.150 nan 0.000 0.463 275 A N -2.250 120.343 122.820 -0.377 0.000 2.119 275 A HA 0.256 4.574 4.320 -0.004 0.000 0.217 275 A C 0.657 178.064 177.584 -0.295 0.000 1.153 275 A CA 0.159 51.931 52.037 -0.442 0.000 0.692 275 A CB -0.395 18.114 19.000 -0.818 0.000 0.799 275 A HN 0.452 nan 8.150 nan 0.000 0.458 276 Y N -0.340 119.931 120.300 -0.048 0.000 2.480 276 Y HA 0.228 4.774 4.550 -0.005 0.000 0.338 276 Y C -1.328 174.564 175.900 -0.012 0.000 1.220 276 Y CA -1.628 56.451 58.100 -0.035 0.000 1.430 276 Y CB 0.010 38.524 38.460 0.090 0.000 1.311 276 Y HN 0.085 nan 8.280 nan 0.000 0.575 277 P HA -0.137 nan 4.420 nan 0.000 0.222 277 P C 0.627 177.948 177.300 0.034 0.000 1.147 277 P CA 1.423 64.562 63.100 0.064 0.000 0.790 277 P CB 0.349 32.075 31.700 0.043 0.000 0.780 278 E N -1.262 118.940 120.200 0.003 0.000 2.481 278 E HA 0.087 4.435 4.350 -0.004 0.000 0.198 278 E C 0.143 176.786 176.600 0.072 0.000 1.027 278 E CA 0.174 56.455 56.400 -0.198 0.000 0.900 278 E CB -0.066 29.215 29.700 -0.698 0.000 0.993 278 E HN 0.054 nan 8.360 nan 0.000 0.482 279 V N 2.349 122.358 119.914 0.158 0.000 2.472 279 V HA 0.286 4.403 4.120 -0.004 0.000 0.290 279 V C 0.448 176.654 176.094 0.187 0.000 1.037 279 V CA -0.783 61.627 62.300 0.184 0.000 0.908 279 V CB 1.772 33.716 31.823 0.201 0.000 0.985 279 V HN 0.107 nan 8.190 nan 0.000 0.454 280 I N 4.186 124.875 120.570 0.198 0.000 2.421 280 I HA 0.323 4.490 4.170 -0.004 0.000 0.291 280 I C 0.860 177.088 176.117 0.185 0.000 1.089 280 I CA 0.154 61.589 61.300 0.225 0.000 1.354 280 I CB 0.729 38.856 38.000 0.212 0.000 1.413 280 I HN 0.710 nan 8.210 nan 0.000 0.513 281 A N 7.185 130.118 122.820 0.188 0.000 2.409 281 A HA 0.542 4.859 4.320 -0.004 0.000 0.262 281 A C -0.182 177.505 177.584 0.171 0.000 1.113 281 A CA -0.295 51.827 52.037 0.142 0.000 0.790 281 A CB 0.398 19.457 19.000 0.098 0.000 1.046 281 A HN 0.508 nan 8.150 nan 0.000 0.496 282 V N 3.050 123.046 119.914 0.137 0.000 2.409 282 V HA 0.611 4.728 4.120 -0.004 0.000 0.291 282 V C 0.915 177.078 176.094 0.115 0.000 1.020 282 V CA -0.143 62.241 62.300 0.140 0.000 0.848 282 V CB 1.264 33.172 31.823 0.142 0.000 0.990 282 V HN 1.128 nan 8.190 nan 0.000 0.430 283 G N 2.857 111.716 108.800 0.098 0.000 2.502 283 G HA2 0.680 4.637 3.960 -0.004 0.000 0.305 283 G HA3 0.680 4.637 3.960 -0.004 0.000 0.305 283 G C -0.416 174.529 174.900 0.074 0.000 1.190 283 G CA -0.292 44.844 45.100 0.061 0.000 0.933 283 G HN 1.094 nan 8.290 nan 0.000 0.503 284 A N 0.220 123.067 122.820 0.044 0.000 2.287 284 A HA 0.656 4.973 4.320 -0.004 0.000 0.317 284 A C 0.115 177.703 177.584 0.006 0.000 1.220 284 A CA -0.665 51.413 52.037 0.068 0.000 0.835 284 A CB 0.394 19.510 19.000 0.194 0.000 1.180 284 A HN 1.022 nan 8.150 nan 0.000 0.500 285 I N 0.047 120.682 120.570 0.108 0.000 2.677 285 I HA 0.711 4.879 4.170 -0.004 0.000 0.305 285 I C 0.043 176.303 176.117 0.239 0.000 0.988 285 I CA -0.854 60.540 61.300 0.157 0.000 1.260 285 I CB 1.080 39.225 38.000 0.241 0.000 1.410 285 I HN 0.644 nan 8.210 nan 0.000 0.523 286 D N 1.758 122.246 120.400 0.147 0.000 2.529 286 D HA 0.227 4.865 4.640 -0.004 0.000 0.273 286 D C 0.817 176.979 176.300 -0.229 0.000 1.197 286 D CA -0.303 53.752 54.000 0.091 0.000 1.070 286 D CB 0.772 41.579 40.800 0.013 0.000 1.134 286 D HN 0.636 nan 8.370 nan 0.000 0.590 287 S N -1.411 113.852 115.700 -0.727 0.000 2.603 287 S HA -0.015 4.452 4.470 -0.004 0.000 0.220 287 S C 0.575 174.860 174.600 -0.525 0.000 0.967 287 S CA -0.175 57.280 58.200 -1.242 0.000 0.920 287 S CB -0.553 61.731 63.200 -1.527 0.000 0.773 287 S HN 0.455 nan 8.310 nan 0.000 0.529 288 N N 1.455 119.977 118.700 -0.297 0.000 2.235 288 N HA 0.109 4.846 4.740 -0.004 0.000 0.209 288 N C -0.786 174.671 175.510 -0.089 0.000 1.122 288 N CA 0.314 53.264 53.050 -0.166 0.000 0.845 288 N CB 0.233 38.642 38.487 -0.131 0.000 1.004 288 N HN 0.186 nan 8.380 nan 0.000 0.499 289 D N 0.419 120.783 120.400 -0.060 0.000 2.945 289 D HA -0.169 4.468 4.640 -0.004 0.000 0.225 289 D C -0.637 175.728 176.300 0.107 0.000 1.158 289 D CA 0.803 54.818 54.000 0.025 0.000 0.805 289 D CB -2.056 38.725 40.800 -0.031 0.000 1.098 289 D HN 0.458 nan 8.370 nan 0.000 0.426 290 N N 0.204 118.941 118.700 0.060 0.000 2.444 290 N HA 0.341 5.078 4.740 -0.004 0.000 0.271 290 N C 0.309 175.837 175.510 0.030 0.000 1.069 290 N CA -0.801 52.286 53.050 0.061 0.000 0.965 290 N CB 1.001 39.478 38.487 -0.017 0.000 1.092 290 N HN 0.078 nan 8.380 nan 0.000 0.476 291 I N 2.786 123.315 120.570 -0.068 0.000 2.906 291 I HA -0.120 4.048 4.170 -0.004 0.000 0.301 291 I C 0.514 176.492 176.117 -0.232 0.000 1.221 291 I CA 0.276 61.429 61.300 -0.246 0.000 1.435 291 I CB -0.124 37.572 38.000 -0.506 0.000 1.345 291 I HN 0.610 nan 8.210 nan 0.000 0.558 292 A N 5.342 127.980 122.820 -0.303 0.000 2.587 292 A HA 0.118 4.435 4.320 -0.004 0.000 0.233 292 A C 1.413 178.677 177.584 -0.534 0.000 1.049 292 A CA 0.667 52.374 52.037 -0.551 0.000 0.754 292 A CB -0.159 18.166 19.000 -1.124 0.000 0.977 292 A HN 1.020 nan 8.150 nan 0.000 0.509 293 S N 1.734 117.203 115.700 -0.385 0.000 2.406 293 S HA -0.148 4.319 4.470 -0.004 0.000 0.228 293 S C 1.342 175.864 174.600 -0.130 0.000 1.020 293 S CA 1.524 59.615 58.200 -0.181 0.000 0.965 293 S CB -0.667 62.516 63.200 -0.029 0.000 0.798 293 S HN 1.197 nan 8.310 nan 0.000 0.488 294 F N 2.270 122.237 119.950 0.029 0.000 2.558 294 F HA 0.416 4.941 4.527 -0.003 0.000 0.298 294 F C 1.005 176.803 175.800 -0.003 0.000 1.119 294 F CA -0.451 57.558 58.000 0.015 0.000 1.451 294 F CB -1.248 37.766 39.000 0.022 0.000 1.091 294 F HN 0.128 nan 8.300 nan 0.000 0.563 295 S N 1.853 117.468 115.700 -0.141 0.000 2.546 295 S HA 0.013 4.480 4.470 -0.004 0.000 0.290 295 S C 0.170 174.775 174.600 0.009 0.000 1.262 295 S CA -0.398 57.793 58.200 -0.014 0.000 1.083 295 S CB -0.792 62.285 63.200 -0.205 0.000 0.859 295 S HN 0.524 nan 8.310 nan 0.000 0.495 296 N N 4.081 122.815 118.700 0.056 0.000 2.492 296 N HA 0.092 4.830 4.740 -0.004 0.000 0.260 296 N C 0.453 175.943 175.510 -0.033 0.000 1.215 296 N CA -0.132 52.921 53.050 0.005 0.000 0.923 296 N CB 0.523 39.011 38.487 0.001 0.000 1.092 296 N HN 0.600 nan 8.380 nan 0.000 0.448 297 R N 1.313 121.783 120.500 -0.051 0.000 2.541 297 R HA 0.175 4.513 4.340 -0.004 0.000 0.254 297 R C -0.068 176.217 176.300 -0.025 0.000 1.130 297 R CA -0.588 55.467 56.100 -0.075 0.000 1.152 297 R CB 0.365 30.608 30.300 -0.095 0.000 1.222 297 R HN 0.616 nan 8.270 nan 0.000 0.579 298 Q N -0.692 119.097 119.800 -0.019 0.000 2.452 298 Q HA -0.135 4.202 4.340 -0.004 0.000 0.318 298 Q C -2.207 173.928 176.000 0.226 0.000 1.386 298 Q CA -0.033 55.890 55.803 0.201 0.000 0.872 298 Q CB -1.561 27.336 28.738 0.265 0.000 1.151 298 Q HN 0.424 nan 8.270 nan 0.000 0.417 299 P HA 0.032 nan 4.420 nan 0.000 0.279 299 P C 0.366 177.920 177.300 0.424 0.000 1.276 299 P CA -0.136 63.077 63.100 0.189 0.000 0.801 299 P CB 0.790 32.547 31.700 0.095 0.000 1.127 300 E N -0.458 120.010 120.200 0.447 0.000 2.042 300 E HA 0.018 4.365 4.350 -0.004 0.000 0.189 300 E C 0.534 177.462 176.600 0.546 0.000 0.974 300 E CA 0.714 57.515 56.400 0.667 0.000 0.806 300 E CB 0.217 30.284 29.700 0.612 0.000 0.769 300 E HN 0.332 nan 8.360 nan 0.000 0.451 301 V N -1.863 118.272 119.914 0.368 0.000 3.156 301 V HA 0.694 4.811 4.120 -0.004 0.000 0.310 301 V C -0.560 175.654 176.094 0.200 0.000 1.234 301 V CA -0.453 62.022 62.300 0.291 0.000 1.065 301 V CB 1.622 33.615 31.823 0.283 0.000 1.088 301 V HN 0.186 nan 8.190 nan 0.000 0.451 302 S N -0.510 115.295 115.700 0.175 0.000 2.661 302 S HA 1.046 5.513 4.470 -0.004 0.000 0.285 302 S C -0.382 174.290 174.600 0.121 0.000 1.138 302 S CA -0.287 58.001 58.200 0.148 0.000 0.855 302 S CB 1.664 64.966 63.200 0.170 0.000 1.136 302 S HN 2.551 nan 8.310 nan 0.000 0.484 303 A N 0.089 122.961 122.820 0.086 0.000 2.586 303 A HA 0.857 5.174 4.320 -0.004 0.000 0.290 303 A C -3.429 174.109 177.584 -0.078 0.000 1.086 303 A CA -1.583 50.450 52.037 -0.006 0.000 0.665 303 A CB 0.278 19.282 19.000 0.006 0.000 1.279 303 A HN 0.561 nan 8.150 nan 0.000 0.423 304 P HA 0.290 nan 4.420 nan 0.000 0.264 304 P C 0.721 177.925 177.300 -0.161 0.000 1.183 304 P CA 1.259 64.137 63.100 -0.369 0.000 0.763 304 P CB 0.608 31.523 31.700 -1.309 0.000 0.807 305 G N 1.129 110.014 108.800 0.142 0.000 4.541 305 G HA2 0.299 4.256 3.960 -0.004 0.000 0.246 305 G HA3 0.299 4.256 3.960 -0.004 0.000 0.246 305 G C -0.798 174.327 174.900 0.376 0.000 1.034 305 G CA 0.014 45.258 45.100 0.240 0.000 0.818 305 G HN 0.397 nan 8.290 nan 0.000 0.359 306 V N 1.104 121.294 119.914 0.460 0.000 2.638 306 V HA 0.431 4.548 4.120 -0.004 0.000 0.306 306 V C -0.648 175.784 176.094 0.563 0.000 1.052 306 V CA -0.922 61.662 62.300 0.473 0.000 0.885 306 V CB 1.784 33.853 31.823 0.410 0.000 0.999 306 V HN 0.313 nan 8.190 nan 0.000 0.424 307 D N 2.597 123.252 120.400 0.424 0.000 2.705 307 D HA -0.144 4.493 4.640 -0.004 0.000 0.240 307 D C -0.274 176.298 176.300 0.454 0.000 1.137 307 D CA 0.562 54.812 54.000 0.417 0.000 0.677 307 D CB -0.526 40.520 40.800 0.411 0.000 1.049 307 D HN 0.271 nan 8.370 nan 0.000 0.427 308 I N 1.116 121.867 120.570 0.302 0.000 2.301 308 I HA 0.210 4.378 4.170 -0.004 0.000 0.292 308 I C 0.804 177.079 176.117 0.264 0.000 1.046 308 I CA -0.809 60.622 61.300 0.218 0.000 1.282 308 I CB 0.764 38.897 38.000 0.222 0.000 1.409 308 I HN 0.063 nan 8.210 nan 0.000 0.484 309 L N 6.470 127.785 121.223 0.153 0.000 2.326 309 L HA 0.579 4.916 4.340 -0.004 0.000 0.278 309 L C 0.183 177.033 176.870 -0.034 0.000 1.092 309 L CA 0.882 55.795 54.840 0.121 0.000 0.810 309 L CB 1.200 43.325 42.059 0.110 0.000 1.153 309 L HN 0.725 nan 8.230 nan 0.000 0.439 310 S N 1.274 116.906 115.700 -0.115 0.000 2.636 310 S HA 0.535 5.002 4.470 -0.004 0.000 0.266 310 S C -0.795 173.746 174.600 -0.099 0.000 1.147 310 S CA -0.139 57.864 58.200 -0.328 0.000 0.815 310 S CB 0.745 63.381 63.200 -0.940 0.000 1.119 310 S HN 0.960 nan 8.310 nan 0.000 0.470 311 T N 0.494 114.977 114.554 -0.117 0.000 2.855 311 T HA 0.521 4.868 4.350 -0.004 0.000 0.314 311 T C -0.774 173.924 174.700 -0.003 0.000 1.077 311 T CA 0.173 62.156 62.100 -0.194 0.000 1.095 311 T CB 0.364 68.900 68.868 -0.554 0.000 0.987 311 T HN 0.699 nan 8.240 nan 0.000 0.546 312 Y N 0.995 121.217 120.300 -0.129 0.000 2.521 312 Y HA 0.401 4.951 4.550 -0.001 0.000 0.326 312 Y C -2.872 173.018 175.900 -0.016 0.000 1.176 312 Y CA -2.029 56.064 58.100 -0.012 0.000 1.079 312 Y CB 1.958 40.448 38.460 0.049 0.000 1.341 312 Y HN 0.547 nan 8.280 nan 0.000 0.456 313 P HA 0.118 nan 4.420 nan 0.000 0.274 313 P C -1.109 176.165 177.300 -0.043 0.000 1.246 313 P CA -0.019 62.981 63.100 -0.167 0.000 0.795 313 P CB 0.694 32.247 31.700 -0.245 0.000 1.006 314 D N 1.226 121.584 120.400 -0.071 0.000 2.313 314 D HA 0.130 4.767 4.640 -0.004 0.000 0.239 314 D C -0.298 175.858 176.300 -0.240 0.000 1.142 314 D CA 0.289 54.198 54.000 -0.152 0.000 0.847 314 D CB -0.497 40.229 40.800 -0.123 0.000 1.082 314 D HN 0.272 nan 8.370 nan 0.000 0.480 315 D N 0.965 121.094 120.400 -0.451 0.000 2.870 315 D HA -0.187 4.450 4.640 -0.004 0.000 0.228 315 D C -0.270 175.618 176.300 -0.688 0.000 1.147 315 D CA 1.053 54.541 54.000 -0.854 0.000 0.757 315 D CB -1.184 39.339 40.800 -0.462 0.000 1.091 315 D HN 0.240 nan 8.370 nan 0.000 0.429 316 S N -1.912 113.498 115.700 -0.483 0.000 2.971 316 S HA 0.847 5.314 4.470 -0.004 0.000 0.320 316 S C -1.517 172.664 174.600 -0.699 0.000 1.111 316 S CA -0.605 57.369 58.200 -0.377 0.000 0.870 316 S CB 1.146 64.317 63.200 -0.047 0.000 1.331 316 S HN 0.093 nan 8.310 nan 0.000 0.635 317 Y N 0.116 120.544 120.300 0.213 0.000 2.513 317 Y HA 0.703 5.252 4.550 -0.002 0.000 0.340 317 Y C -0.587 175.367 175.900 0.090 0.000 1.055 317 Y CA -0.707 57.490 58.100 0.163 0.000 1.020 317 Y CB 1.991 40.510 38.460 0.098 0.000 1.301 317 Y HN 0.667 nan 8.280 nan 0.000 0.453 318 E N 0.069 120.392 120.200 0.205 0.000 2.392 318 E HA 0.594 4.941 4.350 -0.004 0.000 0.279 318 E C -1.692 175.009 176.600 0.169 0.000 0.964 318 E CA -0.743 55.663 56.400 0.010 0.000 0.777 318 E CB 2.020 31.397 29.700 -0.539 0.000 1.249 318 E HN 0.505 nan 8.360 nan 0.000 0.449 319 T N 3.127 117.723 114.554 0.069 0.000 2.756 319 T HA 0.644 4.991 4.350 -0.004 0.000 0.290 319 T C -0.400 174.304 174.700 0.006 0.000 0.985 319 T CA -0.480 61.701 62.100 0.136 0.000 0.955 319 T CB 0.031 68.976 68.868 0.127 0.000 0.930 319 T HN 0.283 nan 8.240 nan 0.000 0.451 320 L N 3.283 124.487 121.223 -0.031 0.000 2.283 320 L HA 0.789 5.126 4.340 -0.004 0.000 0.259 320 L C -0.235 176.607 176.870 -0.046 0.000 1.027 320 L CA -1.358 53.367 54.840 -0.192 0.000 0.828 320 L CB 1.990 43.743 42.059 -0.510 0.000 1.380 320 L HN 0.587 nan 8.230 nan 0.000 0.425 321 M N -0.114 119.443 119.600 -0.073 0.000 2.593 321 M HA 0.992 5.469 4.480 -0.004 0.000 0.290 321 M C -0.487 175.759 176.300 -0.091 0.000 1.244 321 M CA -0.544 54.784 55.300 0.046 0.000 0.857 321 M CB 2.623 35.299 32.600 0.128 0.000 1.738 321 M HN 0.610 nan 8.290 nan 0.000 0.461 322 G N 0.229 109.053 108.800 0.040 0.000 2.345 322 G HA2 0.206 4.164 3.960 -0.004 0.000 0.310 322 G HA3 0.206 4.164 3.960 -0.004 0.000 0.310 322 G C -0.076 174.965 174.900 0.235 0.000 1.476 322 G CA -0.167 44.833 45.100 -0.167 0.000 0.978 322 G HN 1.072 nan 8.290 nan 0.000 0.656 323 T N -1.593 113.127 114.554 0.277 0.000 3.051 323 T HA 0.252 4.600 4.350 -0.004 0.000 0.269 323 T C 2.401 177.202 174.700 0.168 0.000 1.127 323 T CA 1.861 64.109 62.100 0.247 0.000 1.107 323 T CB 0.015 69.011 68.868 0.213 0.000 0.898 323 T HN 1.750 nan 8.240 nan 0.000 0.517 324 A N 1.125 124.032 122.820 0.144 0.000 2.019 324 A HA 0.111 4.428 4.320 -0.004 0.000 0.219 324 A C 2.164 179.811 177.584 0.106 0.000 1.164 324 A CA 1.396 53.525 52.037 0.154 0.000 0.644 324 A CB -0.595 18.562 19.000 0.262 0.000 0.805 324 A HN 0.477 nan 8.150 nan 0.000 0.449 325 M N -1.057 118.615 119.600 0.120 0.000 2.357 325 M HA 0.257 4.735 4.480 -0.004 0.000 0.266 325 M C 2.320 178.766 176.300 0.244 0.000 1.095 325 M CA 1.109 56.502 55.300 0.155 0.000 1.156 325 M CB -0.568 32.125 32.600 0.155 0.000 1.365 325 M HN 0.361 nan 8.290 nan 0.000 0.447 326 A N -0.475 122.467 122.820 0.203 0.000 1.877 326 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 326 A C 2.219 179.933 177.584 0.215 0.000 1.186 326 A CA 2.305 54.451 52.037 0.180 0.000 0.620 326 A CB -1.330 17.752 19.000 0.137 0.000 0.822 326 A HN 0.445 nan 8.150 nan 0.000 0.443 327 T N 1.022 115.679 114.554 0.171 0.000 2.592 327 T HA -0.147 4.200 4.350 -0.004 0.000 0.267 327 T C -0.226 174.552 174.700 0.130 0.000 1.060 327 T CA 2.089 64.275 62.100 0.144 0.000 1.167 327 T CB -1.433 67.511 68.868 0.126 0.000 0.863 327 T HN 0.508 nan 8.240 nan 0.000 0.431 328 P HA -0.081 nan 4.420 nan 0.000 0.222 328 P C 0.798 178.092 177.300 -0.009 0.000 1.147 328 P CA 1.363 64.479 63.100 0.027 0.000 0.790 328 P CB -0.213 31.469 31.700 -0.031 0.000 0.780 329 H N -0.641 118.441 119.070 0.019 0.000 2.387 329 H HA -0.068 4.485 4.556 -0.004 0.000 0.299 329 H C 2.008 177.358 175.328 0.037 0.000 1.090 329 H CA 1.263 57.319 56.048 0.013 0.000 1.332 329 H CB -0.884 28.870 29.762 -0.013 0.000 1.386 329 H HN -0.096 nan 8.280 nan 0.000 0.516 330 V N -0.340 119.679 119.914 0.174 0.000 2.358 330 V HA -0.226 3.891 4.120 -0.004 0.000 0.246 330 V C 2.264 178.415 176.094 0.095 0.000 1.047 330 V CA 1.888 64.265 62.300 0.129 0.000 1.035 330 V CB -0.430 31.473 31.823 0.134 0.000 0.658 330 V HN 0.398 nan 8.190 nan 0.000 0.452 331 S N 0.683 116.432 115.700 0.082 0.000 2.370 331 S HA -0.154 4.313 4.470 -0.004 0.000 0.226 331 S C 2.106 176.731 174.600 0.043 0.000 1.033 331 S CA 1.463 59.698 58.200 0.058 0.000 1.011 331 S CB -0.784 62.446 63.200 0.049 0.000 0.852 331 S HN 0.694 nan 8.310 nan 0.000 0.457 332 G N 1.435 110.257 108.800 0.036 0.000 2.446 332 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.217 332 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.217 332 G C 1.444 176.382 174.900 0.065 0.000 1.168 332 G CA 1.156 46.279 45.100 0.039 0.000 0.771 332 G HN 0.436 nan 8.290 nan 0.000 0.551 333 V N 0.705 120.664 119.914 0.074 0.000 2.490 333 V HA -0.165 3.952 4.120 -0.004 0.000 0.250 333 V C 2.954 179.082 176.094 0.057 0.000 1.061 333 V CA 1.664 64.006 62.300 0.071 0.000 1.064 333 V CB -0.196 31.670 31.823 0.072 0.000 0.670 333 V HN 0.361 nan 8.190 nan 0.000 0.461 334 V N 0.020 119.964 119.914 0.050 0.000 2.719 334 V HA -0.000 4.117 4.120 -0.004 0.000 0.252 334 V C 2.418 178.534 176.094 0.036 0.000 1.065 334 V CA 1.787 64.109 62.300 0.037 0.000 1.086 334 V CB -0.258 31.583 31.823 0.031 0.000 0.700 334 V HN 0.398 nan 8.190 nan 0.000 0.467 335 A N 0.628 123.470 122.820 0.036 0.000 1.902 335 A HA -0.069 4.248 4.320 -0.004 0.000 0.217 335 A C 2.149 179.763 177.584 0.050 0.000 1.181 335 A CA 2.179 54.233 52.037 0.028 0.000 0.623 335 A CB -0.692 18.317 19.000 0.014 0.000 0.818 335 A HN 0.611 nan 8.150 nan 0.000 0.443 336 L N -0.570 120.695 121.223 0.070 0.000 2.201 336 L HA -0.097 4.240 4.340 -0.004 0.000 0.212 336 L C 2.322 179.249 176.870 0.094 0.000 1.105 336 L CA 0.656 55.551 54.840 0.092 0.000 0.775 336 L CB -0.411 41.719 42.059 0.118 0.000 0.913 336 L HN 0.383 nan 8.230 nan 0.000 0.440 337 I N -0.872 119.748 120.570 0.083 0.000 2.233 337 I HA -0.215 3.952 4.170 -0.004 0.000 0.243 337 I C 2.585 178.786 176.117 0.140 0.000 1.093 337 I CA 1.016 62.373 61.300 0.094 0.000 1.380 337 I CB -0.242 37.785 38.000 0.046 0.000 1.067 337 I HN 0.320 nan 8.210 nan 0.000 0.413 338 Q N 0.667 120.532 119.800 0.109 0.000 2.137 338 Q HA -0.046 4.291 4.340 -0.004 0.000 0.198 338 Q C 2.435 178.547 176.000 0.188 0.000 0.960 338 Q CA 1.514 57.404 55.803 0.145 0.000 0.847 338 Q CB -0.333 28.447 28.738 0.070 0.000 0.915 338 Q HN 0.511 nan 8.270 nan 0.000 0.448 339 A N 1.530 124.420 122.820 0.117 0.000 1.883 339 A HA -0.136 4.181 4.320 -0.004 0.000 0.217 339 A C 2.366 180.041 177.584 0.151 0.000 1.186 339 A CA 2.088 54.190 52.037 0.108 0.000 0.624 339 A CB -0.783 18.250 19.000 0.055 0.000 0.822 339 A HN 0.362 nan 8.150 nan 0.000 0.444 340 A N -1.565 121.338 122.820 0.140 0.000 1.865 340 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 340 A C 2.164 179.819 177.584 0.119 0.000 1.191 340 A CA 1.763 53.866 52.037 0.111 0.000 0.623 340 A CB -1.038 18.026 19.000 0.107 0.000 0.826 340 A HN 0.667 nan 8.150 nan 0.000 0.444 341 Y N -1.540 118.820 120.300 0.100 0.000 2.114 341 Y HA -0.311 4.236 4.550 -0.005 0.000 0.282 341 Y C 2.322 178.325 175.900 0.172 0.000 1.165 341 Y CA 2.460 60.659 58.100 0.165 0.000 1.148 341 Y CB -0.486 38.090 38.460 0.193 0.000 0.972 341 Y HN 0.475 nan 8.280 nan 0.000 0.504 342 Y N 0.551 120.956 120.300 0.176 0.000 2.263 342 Y HA -0.206 4.342 4.550 -0.004 0.000 0.292 342 Y C 2.652 178.548 175.900 -0.007 0.000 1.130 342 Y CA 1.914 60.074 58.100 0.101 0.000 1.179 342 Y CB -0.602 37.919 38.460 0.101 0.000 0.998 342 Y HN 0.266 nan 8.280 nan 0.000 0.532 343 Q N 0.360 120.264 119.800 0.174 0.000 2.181 343 Q HA -0.255 4.082 4.340 -0.004 0.000 0.205 343 Q C 2.166 178.080 176.000 -0.144 0.000 0.980 343 Q CA 2.011 57.843 55.803 0.048 0.000 0.862 343 Q CB -0.085 28.681 28.738 0.046 0.000 0.905 343 Q HN 0.492 nan 8.270 nan 0.000 0.429 344 K N -1.385 118.830 120.400 -0.309 0.000 2.128 344 K HA 0.013 4.331 4.320 -0.004 0.000 0.202 344 K C -0.102 176.084 176.600 -0.689 0.000 1.050 344 K CA 0.366 56.301 56.287 -0.587 0.000 0.966 344 K CB 0.245 32.200 32.500 -0.908 0.000 0.759 344 K HN 0.097 nan 8.250 nan 0.000 0.454 345 Y N -1.453 118.646 120.300 -0.335 0.000 2.699 345 Y HA 0.427 4.974 4.550 -0.005 0.000 0.326 345 Y C 1.129 176.785 175.900 -0.408 0.000 1.141 345 Y CA -1.170 56.725 58.100 -0.342 0.000 1.246 345 Y CB 1.282 39.479 38.460 -0.439 0.000 1.426 345 Y HN -0.059 nan 8.280 nan 0.000 0.559 346 G N 0.468 109.151 108.800 -0.196 0.000 3.814 346 G HA2 0.401 4.358 3.960 -0.004 0.000 0.293 346 G HA3 0.401 4.358 3.960 -0.004 0.000 0.293 346 G C -0.632 173.965 174.900 -0.506 0.000 1.243 346 G CA -0.262 44.550 45.100 -0.479 0.000 1.053 346 G HN 0.542 nan 8.290 nan 0.000 0.562 347 K N -0.931 119.262 120.400 -0.346 0.000 2.617 347 K HA 0.596 4.913 4.320 -0.004 0.000 0.293 347 K C -1.214 175.639 176.600 0.421 0.000 1.034 347 K CA -1.125 55.234 56.287 0.121 0.000 0.884 347 K CB 1.019 33.589 32.500 0.117 0.000 1.541 347 K HN 0.126 nan 8.250 nan 0.000 0.409 348 I N -0.929 119.856 120.570 0.358 0.000 2.562 348 I HA 0.461 4.629 4.170 -0.004 0.000 0.301 348 I C -0.522 175.613 176.117 0.030 0.000 1.003 348 I CA -1.402 60.054 61.300 0.260 0.000 1.127 348 I CB 1.440 39.539 38.000 0.165 0.000 1.304 348 I HN 0.500 nan 8.210 nan 0.000 0.446 349 L N 4.225 125.306 121.223 -0.236 0.000 2.467 349 L HA 0.327 4.665 4.340 -0.004 0.000 0.270 349 L C -1.984 174.779 176.870 -0.178 0.000 1.205 349 L CA -1.314 53.301 54.840 -0.375 0.000 0.828 349 L CB 0.182 41.916 42.059 -0.541 0.000 1.101 349 L HN 0.465 nan 8.230 nan 0.000 0.479 350 P HA 0.038 nan 4.420 nan 0.000 0.272 350 P C 0.750 177.978 177.300 -0.121 0.000 1.230 350 P CA -0.483 62.540 63.100 -0.128 0.000 0.788 350 P CB 0.650 32.285 31.700 -0.108 0.000 0.949 351 V N 0.765 120.604 119.914 -0.126 0.000 2.233 351 V HA -0.079 4.038 4.120 -0.004 0.000 0.247 351 V C 1.409 177.516 176.094 0.023 0.000 1.050 351 V CA 2.415 64.685 62.300 -0.050 0.000 1.010 351 V CB -1.962 29.825 31.823 -0.060 0.000 0.637 351 V HN 1.097 nan 8.190 nan 0.000 0.444 352 G N 0.063 108.902 108.800 0.065 0.000 2.725 352 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.220 352 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.220 352 G C -0.094 174.947 174.900 0.235 0.000 1.357 352 G CA 0.066 45.236 45.100 0.117 0.000 0.866 352 G HN 1.148 nan 8.290 nan 0.000 0.548 353 T N -3.329 111.329 114.554 0.173 0.000 2.907 353 T HA 0.618 4.965 4.350 -0.004 0.000 0.290 353 T C 0.972 175.845 174.700 0.288 0.000 1.066 353 T CA 0.469 62.698 62.100 0.215 0.000 1.012 353 T CB 1.791 70.764 68.868 0.175 0.000 1.184 353 T HN 1.617 nan 8.240 nan 0.000 0.522 354 F N 0.866 120.921 119.950 0.176 0.000 2.333 354 F HA 0.014 4.539 4.527 -0.005 0.000 0.300 354 F C 1.402 177.302 175.800 0.167 0.000 1.083 354 F CA 1.382 59.513 58.000 0.219 0.000 1.395 354 F CB -0.098 38.958 39.000 0.094 0.000 1.056 354 F HN 0.615 nan 8.300 nan 0.000 0.529 355 D N -0.538 119.946 120.400 0.141 0.000 2.349 355 D HA -0.011 4.627 4.640 -0.004 0.000 0.214 355 D C -0.203 176.108 176.300 0.018 0.000 1.063 355 D CA 0.107 54.128 54.000 0.035 0.000 0.847 355 D CB -0.118 40.744 40.800 0.102 0.000 0.933 355 D HN 0.257 nan 8.370 nan 0.000 0.513 356 D N 1.262 121.698 120.400 0.061 0.000 2.425 356 D HA 0.094 4.731 4.640 -0.004 0.000 0.247 356 D C 1.227 177.535 176.300 0.012 0.000 1.147 356 D CA 0.095 54.115 54.000 0.033 0.000 0.879 356 D CB 1.046 41.847 40.800 0.001 0.000 1.179 356 D HN 0.257 nan 8.370 nan 0.000 0.456 357 I N -1.047 119.511 120.570 -0.019 0.000 3.621 357 I HA 0.240 4.407 4.170 -0.004 0.000 0.325 357 I C 0.070 176.169 176.117 -0.030 0.000 1.554 357 I CA -0.524 60.756 61.300 -0.034 0.000 1.053 357 I CB 0.331 38.323 38.000 -0.014 0.000 1.302 357 I HN 0.132 nan 8.210 nan 0.000 0.518 358 S N 0.268 115.944 115.700 -0.040 0.000 2.751 358 S HA 0.554 5.021 4.470 -0.004 0.000 0.310 358 S C 0.662 175.231 174.600 -0.052 0.000 1.128 358 S CA -0.531 57.648 58.200 -0.035 0.000 0.931 358 S CB 2.200 65.385 63.200 -0.026 0.000 1.177 358 S HN 0.073 nan 8.310 nan 0.000 0.530 359 K N 0.808 121.186 120.400 -0.036 0.000 2.439 359 K HA 0.265 4.582 4.320 -0.004 0.000 0.197 359 K C 0.733 177.299 176.600 -0.057 0.000 1.041 359 K CA 0.763 57.031 56.287 -0.031 0.000 0.970 359 K CB -0.359 32.141 32.500 0.001 0.000 0.773 359 K HN 0.502 nan 8.250 nan 0.000 0.479 360 N N -0.378 118.281 118.700 -0.069 0.000 2.268 360 N HA 0.027 4.765 4.740 -0.004 0.000 0.204 360 N C -0.570 174.863 175.510 -0.128 0.000 1.124 360 N CA 0.251 53.248 53.050 -0.088 0.000 0.838 360 N CB 1.045 39.498 38.487 -0.056 0.000 0.994 360 N HN -0.076 nan 8.380 nan 0.000 0.489 361 T N -0.861 113.611 114.554 -0.136 0.000 2.923 361 T HA 0.229 4.577 4.350 -0.004 0.000 0.311 361 T C 1.317 175.920 174.700 -0.161 0.000 1.183 361 T CA -0.510 61.508 62.100 -0.138 0.000 1.020 361 T CB 2.344 71.156 68.868 -0.093 0.000 1.165 361 T HN -0.352 nan 8.240 nan 0.000 0.482 362 V N 3.277 123.102 119.914 -0.148 0.000 2.295 362 V HA -0.164 3.953 4.120 -0.004 0.000 0.246 362 V C 2.557 178.541 176.094 -0.183 0.000 1.049 362 V CA 1.833 64.052 62.300 -0.135 0.000 1.024 362 V CB -0.496 31.277 31.823 -0.084 0.000 0.648 362 V HN 0.725 nan 8.190 nan 0.000 0.447 363 R N 0.197 120.574 120.500 -0.206 0.000 2.091 363 R HA -0.113 4.224 4.340 -0.004 0.000 0.238 363 R C 2.469 178.248 176.300 -0.869 0.000 1.136 363 R CA 1.531 57.364 56.100 -0.445 0.000 0.959 363 R CB -0.905 29.255 30.300 -0.234 0.000 0.856 363 R HN 0.593 nan 8.270 nan 0.000 0.437 364 G N 1.052 109.570 108.800 -0.469 0.000 2.422 364 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.218 364 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.218 364 G C 1.440 176.176 174.900 -0.274 0.000 1.146 364 G CA 0.590 45.481 45.100 -0.348 0.000 0.769 364 G HN 0.161 nan 8.290 nan 0.000 0.547 365 I N 0.390 120.828 120.570 -0.220 0.000 2.142 365 I HA -0.165 4.002 4.170 -0.004 0.000 0.240 365 I C 2.740 178.776 176.117 -0.135 0.000 1.078 365 I CA 0.798 62.017 61.300 -0.135 0.000 1.343 365 I CB -0.349 37.597 38.000 -0.090 0.000 1.046 365 I HN 0.123 nan 8.210 nan 0.000 0.405 366 L N -0.042 121.066 121.223 -0.192 0.000 2.043 366 L HA -0.280 4.057 4.340 -0.004 0.000 0.212 366 L C 2.816 179.669 176.870 -0.029 0.000 1.075 366 L CA 1.383 56.161 54.840 -0.103 0.000 0.752 366 L CB -1.106 40.901 42.059 -0.085 0.000 0.891 366 L HN 0.364 nan 8.230 nan 0.000 0.432 367 H N 0.075 119.022 119.070 -0.205 0.000 2.293 367 H HA -0.135 4.418 4.556 -0.005 0.000 0.300 367 H C 2.200 177.405 175.328 -0.205 0.000 1.082 367 H CA 1.883 57.688 56.048 -0.404 0.000 1.308 367 H CB -0.480 28.771 29.762 -0.851 0.000 1.375 367 H HN 0.503 nan 8.280 nan 0.000 0.495 368 I N -0.431 120.125 120.570 -0.022 0.000 3.059 368 I HA -0.017 4.150 4.170 -0.004 0.000 0.270 368 I C 1.616 177.743 176.117 0.016 0.000 1.238 368 I CA 1.566 62.865 61.300 -0.002 0.000 1.478 368 I CB -0.176 37.814 38.000 -0.017 0.000 1.097 368 I HN 0.137 nan 8.210 nan 0.000 0.455 369 T N -1.261 113.301 114.554 0.013 0.000 3.069 369 T HA 0.515 4.862 4.350 -0.004 0.000 0.252 369 T C 0.943 175.660 174.700 0.029 0.000 1.053 369 T CA 0.131 62.241 62.100 0.017 0.000 0.964 369 T CB -0.140 68.733 68.868 0.009 0.000 1.005 369 T HN 0.345 nan 8.240 nan 0.000 0.532 370 A N 1.781 124.632 122.820 0.052 0.000 2.445 370 A HA 0.393 4.710 4.320 -0.004 0.000 0.242 370 A C 0.150 177.757 177.584 0.038 0.000 1.075 370 A CA -0.403 51.672 52.037 0.064 0.000 0.777 370 A CB -0.117 18.955 19.000 0.120 0.000 1.013 370 A HN 0.354 nan 8.150 nan 0.000 0.493 371 D N 1.172 121.579 120.400 0.012 0.000 2.346 371 D HA 0.189 4.827 4.640 -0.004 0.000 0.260 371 D C -0.586 175.679 176.300 -0.059 0.000 1.252 371 D CA 0.130 54.115 54.000 -0.025 0.000 0.895 371 D CB 0.471 41.247 40.800 -0.039 0.000 1.097 371 D HN 0.440 nan 8.370 nan 0.000 0.489 372 D N 4.081 124.453 120.400 -0.047 0.000 2.338 372 D HA 0.158 4.796 4.640 -0.004 0.000 0.255 372 D C -0.451 175.756 176.300 -0.156 0.000 1.237 372 D CA -0.121 53.840 54.000 -0.065 0.000 0.883 372 D CB 0.199 40.998 40.800 -0.002 0.000 1.087 372 D HN 0.355 nan 8.370 nan 0.000 0.485 373 L N 2.846 123.878 121.223 -0.319 0.000 2.304 373 L HA 0.698 5.035 4.340 -0.004 0.000 0.268 373 L C 1.606 178.280 176.870 -0.327 0.000 1.010 373 L CA -0.721 53.826 54.840 -0.489 0.000 0.813 373 L CB 1.268 42.717 42.059 -1.016 0.000 1.315 373 L HN 0.655 nan 8.230 nan 0.000 0.445 374 G N 1.197 109.899 108.800 -0.162 0.000 2.582 374 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.288 374 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.288 374 G C -2.552 172.355 174.900 0.011 0.000 1.247 374 G CA -0.703 44.434 45.100 0.061 0.000 0.972 374 G HN 0.465 nan 8.290 nan 0.000 0.557 375 P HA 0.342 nan 4.420 nan 0.000 0.265 375 P C 0.424 177.726 177.300 0.003 0.000 1.193 375 P CA 0.459 63.563 63.100 0.008 0.000 0.765 375 P CB 0.225 31.928 31.700 0.006 0.000 0.823 376 T N 2.740 117.298 114.554 0.007 0.000 2.819 376 T HA 0.294 4.641 4.350 -0.004 0.000 0.282 376 T C 0.827 175.550 174.700 0.038 0.000 1.013 376 T CA 1.202 63.313 62.100 0.018 0.000 1.159 376 T CB -0.751 68.129 68.868 0.021 0.000 1.007 376 T HN 0.930 nan 8.240 nan 0.000 0.514 377 G N 2.528 111.360 108.800 0.053 0.000 2.757 377 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.638 377 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.638 377 G C -0.444 174.498 174.900 0.071 0.000 1.344 377 G CA -0.476 44.681 45.100 0.095 0.000 0.855 377 G HN 0.999 nan 8.290 nan 0.000 0.537 378 W N 1.754 122.943 121.300 -0.185 0.000 2.391 378 W HA 0.399 5.056 4.660 -0.005 0.000 0.339 378 W C 0.802 177.233 176.519 -0.147 0.000 1.252 378 W CA 1.487 58.615 57.345 -0.361 0.000 1.304 378 W CB 0.221 29.235 29.460 -0.742 0.000 1.179 378 W HN 0.966 nan 8.180 nan 0.000 0.567 379 D N 2.390 122.317 120.400 -0.788 0.000 2.579 379 D HA 0.538 5.175 4.640 -0.004 0.000 0.257 379 D C 0.160 175.711 176.300 -1.248 0.000 1.176 379 D CA -0.313 53.261 54.000 -0.711 0.000 0.914 379 D CB 1.083 41.720 40.800 -0.271 0.000 1.431 379 D HN 0.315 nan 8.370 nan 0.000 0.454 380 A N -0.073 122.290 122.820 -0.762 0.000 2.119 380 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 380 A C 1.156 178.470 177.584 -0.449 0.000 1.153 380 A CA 1.274 52.963 52.037 -0.580 0.000 0.692 380 A CB -0.552 18.316 19.000 -0.219 0.000 0.799 380 A HN 0.575 nan 8.150 nan 0.000 0.458 381 D N -1.262 118.863 120.400 -0.458 0.000 2.214 381 D HA -0.023 4.615 4.640 -0.004 0.000 0.217 381 D C 1.108 177.079 176.300 -0.548 0.000 0.973 381 D CA 1.266 54.952 54.000 -0.523 0.000 0.880 381 D CB -0.388 39.986 40.800 -0.710 0.000 1.031 381 D HN 0.617 nan 8.370 nan 0.000 0.468 382 Y N 0.727 120.854 120.300 -0.289 0.000 2.466 382 Y HA 0.274 4.821 4.550 -0.005 0.000 0.272 382 Y C 1.858 177.612 175.900 -0.242 0.000 1.169 382 Y CA 0.036 58.008 58.100 -0.213 0.000 1.285 382 Y CB 0.326 38.689 38.460 -0.162 0.000 1.078 382 Y HN 0.013 nan 8.280 nan 0.000 0.523 383 G N 0.851 109.419 108.800 -0.387 0.000 2.634 383 G HA2 -0.419 3.538 3.960 -0.004 0.000 0.309 383 G HA3 -0.419 3.538 3.960 -0.004 0.000 0.309 383 G C 0.539 175.219 174.900 -0.365 0.000 1.265 383 G CA 0.974 45.762 45.100 -0.521 0.000 0.998 383 G HN 0.393 nan 8.290 nan 0.000 0.551 384 Y N 2.019 122.360 120.300 0.068 0.000 2.519 384 Y HA 0.396 4.943 4.550 -0.005 0.000 0.287 384 Y C 1.955 177.879 175.900 0.040 0.000 1.128 384 Y CA 1.848 59.998 58.100 0.084 0.000 1.282 384 Y CB 0.192 38.697 38.460 0.074 0.000 1.027 384 Y HN 1.375 nan 8.280 nan 0.000 0.551 385 G N -0.973 107.940 108.800 0.188 0.000 2.357 385 G HA2 0.115 4.072 3.960 -0.004 0.000 0.289 385 G HA3 0.115 4.072 3.960 -0.004 0.000 0.289 385 G C -1.777 173.185 174.900 0.104 0.000 1.302 385 G CA -0.946 44.206 45.100 0.087 0.000 0.936 385 G HN -0.178 nan 8.290 nan 0.000 0.513 386 V N -0.107 119.830 119.914 0.039 0.000 2.649 386 V HA 0.537 4.655 4.120 -0.004 0.000 0.292 386 V C 0.816 176.946 176.094 0.060 0.000 1.055 386 V CA -0.590 61.745 62.300 0.058 0.000 1.023 386 V CB 1.407 33.246 31.823 0.028 0.000 0.992 386 V HN 0.777 nan 8.190 nan 0.000 0.480 387 V N 5.954 125.911 119.914 0.071 0.000 2.509 387 V HA 0.480 4.598 4.120 -0.004 0.000 0.284 387 V C 0.094 176.218 176.094 0.051 0.000 1.047 387 V CA -0.463 61.882 62.300 0.074 0.000 0.952 387 V CB 1.590 33.471 31.823 0.097 0.000 0.988 387 V HN 0.900 nan 8.190 nan 0.000 0.469 388 R N 4.390 124.913 120.500 0.039 0.000 2.422 388 R HA 0.530 4.867 4.340 -0.004 0.000 0.307 388 R C 0.927 177.238 176.300 0.018 0.000 1.004 388 R CA 0.104 56.218 56.100 0.022 0.000 0.882 388 R CB 1.455 31.762 30.300 0.011 0.000 1.164 388 R HN 0.846 nan 8.270 nan 0.000 0.489 389 A N 2.667 125.497 122.820 0.016 0.000 1.903 389 A HA -0.277 4.040 4.320 -0.004 0.000 0.219 389 A C 2.039 179.623 177.584 0.001 0.000 1.191 389 A CA 2.424 54.470 52.037 0.015 0.000 0.638 389 A CB -0.494 18.512 19.000 0.010 0.000 0.823 389 A HN 0.754 nan 8.150 nan 0.000 0.451 390 A N -1.138 121.667 122.820 -0.024 0.000 1.929 390 A HA 0.134 4.451 4.320 -0.004 0.000 0.216 390 A C 2.194 179.773 177.584 -0.008 0.000 1.176 390 A CA 1.253 53.272 52.037 -0.029 0.000 0.628 390 A CB -0.409 18.555 19.000 -0.059 0.000 0.816 390 A HN 0.481 nan 8.150 nan 0.000 0.444 391 L N -0.856 120.365 121.223 -0.003 0.000 2.072 391 L HA -0.110 4.228 4.340 -0.004 0.000 0.205 391 L C 3.026 179.904 176.870 0.014 0.000 1.079 391 L CA 1.150 55.993 54.840 0.005 0.000 0.752 391 L CB -0.600 41.462 42.059 0.004 0.000 0.906 391 L HN 0.454 nan 8.230 nan 0.000 0.436 392 A N -0.095 122.735 122.820 0.015 0.000 1.859 392 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 392 A C 2.175 179.781 177.584 0.036 0.000 1.209 392 A CA 2.489 54.537 52.037 0.019 0.000 0.639 392 A CB -1.145 17.867 19.000 0.019 0.000 0.835 392 A HN 0.274 nan 8.150 nan 0.000 0.450 393 V N 0.103 120.043 119.914 0.044 0.000 2.392 393 V HA -0.330 3.787 4.120 -0.004 0.000 0.249 393 V C 2.727 178.861 176.094 0.066 0.000 1.059 393 V CA 2.418 64.757 62.300 0.065 0.000 1.051 393 V CB -0.895 30.962 31.823 0.056 0.000 0.658 393 V HN 0.773 nan 8.190 nan 0.000 0.455 394 Q N 0.031 119.857 119.800 0.043 0.000 2.050 394 Q HA -0.209 4.128 4.340 -0.004 0.000 0.202 394 Q C 2.291 178.324 176.000 0.055 0.000 0.980 394 Q CA 1.963 57.789 55.803 0.040 0.000 0.840 394 Q CB -0.314 28.437 28.738 0.022 0.000 0.898 394 Q HN 0.619 nan 8.270 nan 0.000 0.424 395 A N 0.635 123.485 122.820 0.050 0.000 1.978 395 A HA -0.150 4.168 4.320 -0.004 0.000 0.220 395 A C 2.213 179.854 177.584 0.095 0.000 1.170 395 A CA 1.670 53.740 52.037 0.055 0.000 0.636 395 A CB -0.841 18.175 19.000 0.028 0.000 0.810 395 A HN 0.572 nan 8.150 nan 0.000 0.448 396 A N -0.401 122.495 122.820 0.126 0.000 1.898 396 A HA 0.039 4.356 4.320 -0.004 0.000 0.216 396 A C 2.035 179.846 177.584 0.378 0.000 1.181 396 A CA 1.478 53.660 52.037 0.242 0.000 0.620 396 A CB -0.403 18.751 19.000 0.256 0.000 0.819 396 A HN 0.466 nan 8.150 nan 0.000 0.442 397 L N -1.128 120.236 121.223 0.234 0.000 2.477 397 L HA 0.175 4.513 4.340 -0.004 0.000 0.220 397 L C 1.652 178.615 176.870 0.154 0.000 1.106 397 L CA 0.119 55.065 54.840 0.177 0.000 0.851 397 L CB -0.637 41.449 42.059 0.045 0.000 0.994 397 L HN 0.429 nan 8.230 nan 0.000 0.462 398 G N 0.000 108.876 108.800 0.127 0.000 5.446 398 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 398 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 398 G CA 0.000 45.151 45.100 0.084 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925