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 1ttp_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDIL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.707 174.700 0.012 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 L N 0.816 122.064 121.223 0.042 0.000 2.307 4 L HA 0.386 4.726 4.340 -0.001 0.000 0.211 4 L C 0.355 177.251 176.870 0.044 0.000 1.099 4 L CA 0.859 55.720 54.840 0.035 0.000 0.816 4 L CB 0.010 42.091 42.059 0.037 0.000 0.952 4 L HN 0.365 nan 8.230 nan 0.000 0.455 5 L N -1.495 119.777 121.223 0.082 0.000 2.279 5 L HA 0.379 4.719 4.340 -0.001 0.000 0.262 5 L C -0.322 176.523 176.870 -0.042 0.000 1.019 5 L CA -0.922 53.968 54.840 0.083 0.000 0.823 5 L CB 1.222 43.414 42.059 0.221 0.000 1.358 5 L HN -0.128 nan 8.230 nan 0.000 0.432 6 N N 2.541 121.176 118.700 -0.109 0.000 2.411 6 N HA 0.149 4.889 4.740 -0.001 0.000 0.259 6 N C -1.876 173.297 175.510 -0.563 0.000 1.103 6 N CA -1.412 51.483 53.050 -0.259 0.000 0.954 6 N CB 1.331 39.700 38.487 -0.197 0.000 1.085 6 N HN 0.334 nan 8.380 nan 0.000 0.485 7 P HA 0.027 nan 4.420 nan 0.000 0.249 7 P C -0.923 175.825 177.300 -0.921 0.000 1.241 7 P CA 0.522 63.008 63.100 -1.025 0.000 0.781 7 P CB -0.054 31.081 31.700 -0.942 0.000 1.088 8 Y N -0.597 119.341 120.300 -0.604 0.000 2.442 8 Y HA 0.424 4.973 4.550 -0.001 0.000 0.344 8 Y C -0.178 175.323 175.900 -0.665 0.000 0.976 8 Y CA -1.036 56.783 58.100 -0.467 0.000 1.040 8 Y CB 1.433 39.738 38.460 -0.260 0.000 1.228 8 Y HN -0.294 nan 8.280 nan 0.000 0.451 9 F N 2.636 122.616 119.950 0.050 0.000 2.311 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.371 9 F C 1.026 176.641 175.800 -0.308 0.000 1.083 9 F CA -0.392 57.449 58.000 -0.264 0.000 1.113 9 F CB 0.792 39.759 39.000 -0.055 0.000 1.349 9 F HN 0.782 nan 8.300 nan 0.000 0.470 10 G N 3.330 111.890 108.800 -0.400 0.000 2.620 10 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.315 10 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.315 10 G C 1.199 176.062 174.900 -0.063 0.000 1.179 10 G CA 0.838 45.881 45.100 -0.095 0.000 0.971 10 G HN 0.666 nan 8.290 nan 0.000 0.544 11 E N -0.001 120.090 120.200 -0.181 0.000 2.460 11 E HA 0.399 4.748 4.350 -0.001 0.000 0.200 11 E C 0.345 176.892 176.600 -0.088 0.000 1.011 11 E CA -0.362 55.850 56.400 -0.314 0.000 0.912 11 E CB 0.156 29.569 29.700 -0.479 0.000 0.953 11 E HN 0.397 nan 8.360 nan 0.000 0.494 12 F N 1.493 121.650 119.950 0.345 0.000 2.399 12 F HA 0.559 5.085 4.527 -0.001 0.000 0.342 12 F C 1.348 177.356 175.800 0.347 0.000 1.106 12 F CA 0.743 58.955 58.000 0.353 0.000 1.196 12 F CB 1.494 40.676 39.000 0.303 0.000 1.163 12 F HN 0.201 nan 8.300 nan 0.000 0.547 13 G N 0.466 109.504 108.800 0.397 0.000 2.317 13 G HA2 0.457 4.417 3.960 -0.001 0.000 0.196 13 G HA3 0.457 4.417 3.960 -0.001 0.000 0.196 13 G C -0.180 174.594 174.900 -0.209 0.000 1.255 13 G CA -0.057 45.057 45.100 0.022 0.000 1.243 13 G HN 1.841 nan 8.290 nan 0.000 0.535 14 G N -1.309 106.972 108.800 -0.865 0.000 2.710 14 G HA2 0.337 4.297 3.960 -0.001 0.000 0.668 14 G HA3 0.337 4.297 3.960 -0.001 0.000 0.668 14 G C -0.191 174.581 174.900 -0.213 0.000 1.320 14 G CA 0.368 45.077 45.100 -0.652 0.000 0.860 14 G HN 1.524 nan 8.290 nan 0.000 0.538 15 M N 0.680 120.129 119.600 -0.253 0.000 2.386 15 M HA 0.363 4.843 4.480 -0.001 0.000 0.245 15 M C -1.131 175.086 176.300 -0.138 0.000 0.982 15 M CA -0.084 55.155 55.300 -0.102 0.000 0.860 15 M CB 1.107 33.638 32.600 -0.116 0.000 1.371 15 M HN 0.417 nan 8.290 nan 0.000 0.425 16 Y N 1.752 122.083 120.300 0.053 0.000 2.888 16 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 16 Y C 0.118 176.052 175.900 0.058 0.000 1.241 16 Y CA -0.842 57.292 58.100 0.056 0.000 1.440 16 Y CB 0.315 38.818 38.460 0.070 0.000 1.517 16 Y HN 0.304 nan 8.280 nan 0.000 0.518 17 V N -1.030 118.955 119.914 0.118 0.000 2.960 17 V HA 0.731 4.851 4.120 -0.001 0.000 0.315 17 V C -2.475 173.641 176.094 0.037 0.000 1.087 17 V CA -3.336 59.015 62.300 0.084 0.000 0.982 17 V CB 1.422 33.282 31.823 0.063 0.000 1.039 17 V HN 0.173 nan 8.190 nan 0.000 0.437 18 P HA 0.066 nan 4.420 nan 0.000 0.266 18 P C 0.486 177.763 177.300 -0.039 0.000 1.186 18 P CA 0.222 63.319 63.100 -0.005 0.000 0.767 18 P CB 0.470 32.163 31.700 -0.011 0.000 0.820 19 Q N 2.558 122.334 119.800 -0.040 0.000 2.152 19 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 19 Q C 1.635 177.577 176.000 -0.097 0.000 0.985 19 Q CA 1.595 57.363 55.803 -0.059 0.000 0.863 19 Q CB -0.771 27.942 28.738 -0.042 0.000 0.904 19 Q HN 0.584 nan 8.270 nan 0.000 0.422 20 I N -0.764 119.745 120.570 -0.102 0.000 2.286 20 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 20 I C 1.054 176.992 176.117 -0.298 0.000 1.115 20 I CA 0.701 61.913 61.300 -0.147 0.000 1.392 20 I CB 0.051 37.997 38.000 -0.091 0.000 1.065 20 I HN 0.258 nan 8.210 nan 0.000 0.418 21 L N 0.186 121.235 121.223 -0.290 0.000 2.465 21 L HA -0.139 4.201 4.340 -0.001 0.000 0.224 21 L C 2.356 178.972 176.870 -0.423 0.000 1.145 21 L CA 1.191 55.769 54.840 -0.436 0.000 0.834 21 L CB -1.058 40.855 42.059 -0.242 0.000 0.944 21 L HN 0.358 nan 8.230 nan 0.000 0.451 22 M N 0.356 119.791 119.600 -0.275 0.000 2.117 22 M HA -0.113 4.366 4.480 -0.001 0.000 0.262 22 M C -0.013 176.148 176.300 -0.233 0.000 1.065 22 M CA 1.795 56.973 55.300 -0.203 0.000 1.114 22 M CB -1.954 30.568 32.600 -0.130 0.000 1.361 22 M HN 0.113 nan 8.290 nan 0.000 0.408 23 P HA -0.128 nan 4.420 nan 0.000 0.216 23 P C 1.212 178.350 177.300 -0.269 0.000 1.150 23 P CA 2.083 65.058 63.100 -0.209 0.000 0.837 23 P CB -0.168 31.445 31.700 -0.145 0.000 0.786 24 A N 0.839 123.279 122.820 -0.633 0.000 1.851 24 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 24 A C 2.532 180.004 177.584 -0.187 0.000 1.195 24 A CA 1.887 53.602 52.037 -0.536 0.000 0.622 24 A CB -1.683 16.523 19.000 -1.324 0.000 0.831 24 A HN 0.132 nan 8.150 nan 0.000 0.444 25 L N -0.139 120.983 121.223 -0.169 0.000 2.081 25 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 25 L C 2.205 179.054 176.870 -0.035 0.000 1.080 25 L CA 1.473 56.300 54.840 -0.021 0.000 0.754 25 L CB -0.780 41.270 42.059 -0.014 0.000 0.893 25 L HN 0.446 nan 8.230 nan 0.000 0.433 26 N N 0.083 118.753 118.700 -0.049 0.000 2.396 26 N HA -0.172 4.568 4.740 -0.001 0.000 0.180 26 N C 1.935 177.446 175.510 0.001 0.000 1.028 26 N CA 1.220 54.258 53.050 -0.020 0.000 0.893 26 N CB 0.008 38.479 38.487 -0.026 0.000 0.967 26 N HN 0.626 nan 8.380 nan 0.000 0.440 27 Q N 0.619 120.430 119.800 0.018 0.000 2.096 27 Q HA -0.050 4.290 4.340 -0.001 0.000 0.197 27 Q C 2.068 178.106 176.000 0.064 0.000 0.964 27 Q CA 0.695 56.528 55.803 0.051 0.000 0.838 27 Q CB -0.417 28.374 28.738 0.088 0.000 0.906 27 Q HN 0.113 nan 8.270 nan 0.000 0.444 28 L N 1.548 122.823 121.223 0.087 0.000 2.187 28 L HA -0.146 4.193 4.340 -0.001 0.000 0.213 28 L C 2.218 179.095 176.870 0.012 0.000 1.100 28 L CA 2.180 57.067 54.840 0.078 0.000 0.765 28 L CB -0.488 41.626 42.059 0.091 0.000 0.904 28 L HN 0.465 nan 8.230 nan 0.000 0.437 29 E N -0.759 119.430 120.200 -0.019 0.000 2.076 29 E HA -0.256 4.093 4.350 -0.001 0.000 0.190 29 E C 2.052 178.686 176.600 0.057 0.000 0.979 29 E CA 1.009 57.406 56.400 -0.006 0.000 0.807 29 E CB -0.050 29.634 29.700 -0.027 0.000 0.761 29 E HN 0.661 nan 8.360 nan 0.000 0.454 30 E N 0.118 120.335 120.200 0.028 0.000 2.051 30 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 30 E C 1.879 178.475 176.600 -0.007 0.000 0.991 30 E CA 1.303 57.710 56.400 0.011 0.000 0.799 30 E CB -0.134 29.571 29.700 0.009 0.000 0.748 30 E HN 0.349 nan 8.360 nan 0.000 0.449 31 A N 0.371 123.195 122.820 0.007 0.000 1.877 31 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 31 A C 2.066 179.608 177.584 -0.069 0.000 1.186 31 A CA 1.443 53.465 52.037 -0.025 0.000 0.620 31 A CB -0.948 18.056 19.000 0.007 0.000 0.822 31 A HN 0.515 nan 8.150 nan 0.000 0.443 32 F N 0.912 120.765 119.950 -0.160 0.000 2.171 32 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 32 F C 2.082 177.769 175.800 -0.189 0.000 1.090 32 F CA 1.870 59.749 58.000 -0.200 0.000 1.293 32 F CB -0.299 38.588 39.000 -0.189 0.000 1.013 32 F HN 0.019 nan 8.300 nan 0.000 0.486 33 V N 1.267 121.021 119.914 -0.266 0.000 2.427 33 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 33 V C 2.428 178.347 176.094 -0.292 0.000 1.051 33 V CA 2.210 64.319 62.300 -0.318 0.000 1.048 33 V CB -0.748 31.010 31.823 -0.109 0.000 0.666 33 V HN 0.294 nan 8.190 nan 0.000 0.456 34 R N 0.824 121.191 120.500 -0.220 0.000 2.070 34 R HA -0.104 4.235 4.340 -0.001 0.000 0.233 34 R C 2.510 178.647 176.300 -0.272 0.000 1.137 34 R CA 1.540 57.526 56.100 -0.190 0.000 0.945 34 R CB -0.828 29.388 30.300 -0.140 0.000 0.845 34 R HN 0.490 nan 8.270 nan 0.000 0.430 35 A N 2.349 124.909 122.820 -0.434 0.000 1.873 35 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 35 A C 2.251 179.519 177.584 -0.527 0.000 1.193 35 A CA 1.908 53.504 52.037 -0.734 0.000 0.629 35 A CB -0.784 17.444 19.000 -1.287 0.000 0.826 35 A HN 0.582 nan 8.150 nan 0.000 0.447 36 Q N -0.975 118.520 119.800 -0.507 0.000 2.364 36 Q HA -0.094 4.246 4.340 -0.001 0.000 0.207 36 Q C 1.661 177.568 176.000 -0.155 0.000 0.970 36 Q CA 1.804 57.427 55.803 -0.301 0.000 0.888 36 Q CB -0.220 28.200 28.738 -0.530 0.000 0.951 36 Q HN 0.612 nan 8.270 nan 0.000 0.469 37 K N 0.524 120.823 120.400 -0.169 0.000 2.379 37 K HA 0.006 4.325 4.320 -0.001 0.000 0.194 37 K C -0.513 176.064 176.600 -0.039 0.000 1.031 37 K CA 0.248 56.481 56.287 -0.090 0.000 1.037 37 K CB 0.509 32.948 32.500 -0.102 0.000 0.824 37 K HN 0.150 nan 8.250 nan 0.000 0.516 38 D N 0.203 120.587 120.400 -0.027 0.000 2.317 38 D HA 0.125 4.764 4.640 -0.001 0.000 0.234 38 D C -2.019 174.340 176.300 0.098 0.000 1.112 38 D CA -2.520 51.499 54.000 0.032 0.000 0.840 38 D CB 1.690 42.507 40.800 0.028 0.000 1.078 38 D HN -0.180 nan 8.370 nan 0.000 0.486 39 P HA -0.187 nan 4.420 nan 0.000 0.216 39 P C 0.669 178.026 177.300 0.094 0.000 1.154 39 P CA 1.330 64.477 63.100 0.078 0.000 0.865 39 P CB 0.249 31.978 31.700 0.048 0.000 0.789 40 E N -1.785 118.470 120.200 0.092 0.000 2.085 40 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 40 E C 1.797 178.467 176.600 0.116 0.000 0.994 40 E CA 0.947 57.398 56.400 0.084 0.000 0.801 40 E CB -0.711 29.035 29.700 0.077 0.000 0.743 40 E HN 0.246 nan 8.360 nan 0.000 0.453 41 F N 1.613 121.570 119.950 0.012 0.000 2.186 41 F HA -0.193 4.333 4.527 -0.000 0.000 0.299 41 F C 2.202 178.042 175.800 0.067 0.000 1.090 41 F CA 1.159 59.166 58.000 0.013 0.000 1.307 41 F CB 0.157 39.145 39.000 -0.020 0.000 1.019 41 F HN -0.094 nan 8.300 nan 0.000 0.489 42 Q N 0.688 120.634 119.800 0.243 0.000 2.020 42 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 42 Q C 2.565 178.627 176.000 0.103 0.000 0.982 42 Q CA 1.672 57.606 55.803 0.220 0.000 0.838 42 Q CB -1.410 27.450 28.738 0.203 0.000 0.899 42 Q HN 0.502 nan 8.270 nan 0.000 0.423 43 A N 0.918 123.769 122.820 0.052 0.000 1.933 43 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 43 A C 2.112 179.673 177.584 -0.037 0.000 1.175 43 A CA 1.799 53.839 52.037 0.006 0.000 0.628 43 A CB -0.589 18.415 19.000 0.008 0.000 0.814 43 A HN 0.445 nan 8.150 nan 0.000 0.444 44 Q N -1.896 117.865 119.800 -0.064 0.000 2.119 44 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 44 Q C 1.854 177.784 176.000 -0.117 0.000 0.972 44 Q CA 1.619 57.361 55.803 -0.101 0.000 0.847 44 Q CB -0.231 28.427 28.738 -0.134 0.000 0.903 44 Q HN 0.662 nan 8.270 nan 0.000 0.433 45 F N 0.772 120.502 119.950 -0.366 0.000 2.113 45 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 45 F C 1.987 177.669 175.800 -0.197 0.000 1.103 45 F CA 1.379 59.147 58.000 -0.385 0.000 1.248 45 F CB -0.811 37.855 39.000 -0.555 0.000 0.999 45 F HN 0.110 nan 8.300 nan 0.000 0.475 46 A N 0.192 122.859 122.820 -0.255 0.000 1.865 46 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 46 A C 2.172 179.636 177.584 -0.200 0.000 1.191 46 A CA 2.078 53.956 52.037 -0.265 0.000 0.623 46 A CB -1.232 17.700 19.000 -0.115 0.000 0.826 46 A HN 0.486 nan 8.150 nan 0.000 0.444 47 D N -0.563 119.760 120.400 -0.128 0.000 2.117 47 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 47 D C 1.893 178.141 176.300 -0.087 0.000 0.987 47 D CA 1.257 55.203 54.000 -0.091 0.000 0.829 47 D CB -0.142 40.618 40.800 -0.067 0.000 0.961 47 D HN 0.290 nan 8.370 nan 0.000 0.460 48 L N 0.745 121.903 121.223 -0.107 0.000 2.017 48 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 48 L C 2.585 179.430 176.870 -0.041 0.000 1.073 48 L CA 1.033 55.839 54.840 -0.057 0.000 0.745 48 L CB -0.576 41.434 42.059 -0.081 0.000 0.894 48 L HN 0.042 nan 8.230 nan 0.000 0.432 49 L N -1.057 120.059 121.223 -0.178 0.000 2.012 49 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 49 L C 2.724 179.533 176.870 -0.101 0.000 1.073 49 L CA 1.333 56.068 54.840 -0.176 0.000 0.748 49 L CB -0.631 41.221 42.059 -0.345 0.000 0.891 49 L HN 0.232 nan 8.230 nan 0.000 0.431 50 K N 0.494 120.831 120.400 -0.105 0.000 2.002 50 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 50 K C 1.713 178.285 176.600 -0.048 0.000 1.048 50 K CA 2.074 58.319 56.287 -0.071 0.000 0.930 50 K CB -0.210 32.248 32.500 -0.070 0.000 0.714 50 K HN 0.416 nan 8.250 nan 0.000 0.438 51 N N -1.404 117.279 118.700 -0.029 0.000 2.405 51 N HA -0.071 4.668 4.740 -0.001 0.000 0.175 51 N C 1.274 176.794 175.510 0.018 0.000 1.051 51 N CA 0.206 53.250 53.050 -0.011 0.000 0.899 51 N CB 0.193 38.676 38.487 -0.006 0.000 1.000 51 N HN 0.158 nan 8.380 nan 0.000 0.451 52 Y N 0.192 120.431 120.300 -0.101 0.000 2.539 52 Y HA 0.443 4.993 4.550 -0.000 0.000 0.284 52 Y C 1.896 177.723 175.900 -0.121 0.000 1.134 52 Y CA 0.372 58.396 58.100 -0.128 0.000 1.251 52 Y CB -0.013 38.383 38.460 -0.107 0.000 1.260 52 Y HN -0.040 nan 8.280 nan 0.000 0.528 53 A N -0.446 122.314 122.820 -0.100 0.000 2.044 53 A HA 0.437 4.757 4.320 -0.001 0.000 0.213 53 A C 1.548 179.091 177.584 -0.068 0.000 1.169 53 A CA 0.783 52.765 52.037 -0.092 0.000 0.724 53 A CB -0.758 18.252 19.000 0.018 0.000 0.840 53 A HN 0.926 nan 8.150 nan 0.000 0.463 54 G N -0.255 108.504 108.800 -0.068 0.000 2.288 54 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.205 54 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.205 54 G C -0.151 174.727 174.900 -0.037 0.000 1.071 54 G CA -0.158 44.911 45.100 -0.051 0.000 0.788 54 G HN 0.499 nan 8.290 nan 0.000 0.491 55 R N -0.111 120.363 120.500 -0.044 0.000 2.486 55 R HA 0.485 4.824 4.340 -0.001 0.000 0.286 55 R C -2.432 173.845 176.300 -0.037 0.000 0.999 55 R CA -1.695 54.381 56.100 -0.040 0.000 0.993 55 R CB 1.067 31.330 30.300 -0.061 0.000 1.084 55 R HN 0.092 nan 8.270 nan 0.000 0.487 56 P HA 0.006 nan 4.420 nan 0.000 0.271 56 P C -0.253 177.044 177.300 -0.005 0.000 1.216 56 P CA -0.004 63.087 63.100 -0.015 0.000 0.776 56 P CB 0.616 32.310 31.700 -0.009 0.000 0.881 57 T N -0.286 114.271 114.554 0.005 0.000 2.849 57 T HA 0.586 4.935 4.350 -0.001 0.000 0.284 57 T C 0.327 175.041 174.700 0.022 0.000 1.004 57 T CA -0.894 61.214 62.100 0.014 0.000 1.021 57 T CB 0.620 69.501 68.868 0.023 0.000 1.013 57 T HN 0.397 nan 8.240 nan 0.000 0.527 58 A N 0.824 123.660 122.820 0.027 0.000 2.386 58 A HA 0.563 4.882 4.320 -0.001 0.000 0.248 58 A C -0.268 177.353 177.584 0.061 0.000 1.082 58 A CA -0.673 51.387 52.037 0.039 0.000 0.789 58 A CB -0.084 18.937 19.000 0.035 0.000 1.025 58 A HN 0.794 nan 8.150 nan 0.000 0.490 59 L N 1.944 123.217 121.223 0.083 0.000 2.313 59 L HA 0.369 4.708 4.340 -0.001 0.000 0.273 59 L C 0.029 177.030 176.870 0.219 0.000 1.028 59 L CA 0.299 55.224 54.840 0.141 0.000 0.871 59 L CB 0.945 43.063 42.059 0.098 0.000 1.242 59 L HN 0.650 nan 8.230 nan 0.000 0.434 60 T N 4.124 118.780 114.554 0.171 0.000 2.752 60 T HA 0.109 4.458 4.350 -0.001 0.000 0.295 60 T C 0.168 174.869 174.700 0.000 0.000 0.923 60 T CA -0.164 61.995 62.100 0.098 0.000 1.112 60 T CB 0.187 69.076 68.868 0.034 0.000 0.884 60 T HN 0.419 nan 8.240 nan 0.000 0.525 61 K N 3.564 123.853 120.400 -0.185 0.000 2.378 61 K HA 0.165 4.485 4.320 -0.001 0.000 0.288 61 K C -0.159 176.222 176.600 -0.364 0.000 1.057 61 K CA -0.570 55.291 56.287 -0.710 0.000 0.971 61 K CB -0.032 32.111 32.500 -0.595 0.000 0.975 61 K HN 0.612 nan 8.250 nan 0.000 0.475 62 C N 4.352 123.459 119.300 -0.321 0.000 2.657 62 C HA 0.036 4.496 4.460 -0.001 0.000 0.420 62 C C 1.503 176.409 174.990 -0.140 0.000 1.323 62 C CA -0.460 58.458 59.018 -0.167 0.000 1.894 62 C CB 0.555 28.221 27.740 -0.124 0.000 2.681 62 C HN 0.878 nan 8.230 nan 0.000 0.613 63 Q N 1.714 121.464 119.800 -0.084 0.000 2.462 63 Q HA 0.064 4.404 4.340 -0.001 0.000 0.224 63 Q C 1.273 177.251 176.000 -0.037 0.000 0.911 63 Q CA 1.056 56.819 55.803 -0.067 0.000 0.925 63 Q CB -0.066 28.636 28.738 -0.059 0.000 1.063 63 Q HN 0.726 nan 8.270 nan 0.000 0.572 64 N N 0.564 119.259 118.700 -0.008 0.000 2.250 64 N HA 0.105 4.844 4.740 -0.001 0.000 0.190 64 N C 1.797 177.397 175.510 0.149 0.000 1.116 64 N CA 0.220 53.293 53.050 0.039 0.000 0.881 64 N CB 0.882 39.356 38.487 -0.022 0.000 1.006 64 N HN 0.306 nan 8.380 nan 0.000 0.491 65 I N -0.511 120.113 120.570 0.091 0.000 2.876 65 I HA 0.035 4.205 4.170 -0.001 0.000 0.264 65 I C 1.106 177.216 176.117 -0.011 0.000 1.204 65 I CA 1.023 62.344 61.300 0.035 0.000 1.485 65 I CB -0.694 37.283 38.000 -0.038 0.000 1.103 65 I HN -0.084 nan 8.210 nan 0.000 0.446 66 T N -0.609 113.936 114.554 -0.015 0.000 3.251 66 T HA 0.590 4.940 4.350 -0.001 0.000 0.259 66 T C 0.642 175.333 174.700 -0.016 0.000 0.998 66 T CA -0.306 61.778 62.100 -0.027 0.000 0.905 66 T CB -0.275 68.569 68.868 -0.040 0.000 1.067 66 T HN 0.304 nan 8.240 nan 0.000 0.569 67 A N 0.766 123.587 122.820 0.002 0.000 2.409 67 A HA 0.610 4.930 4.320 -0.001 0.000 0.267 67 A C 1.469 179.053 177.584 -0.000 0.000 1.127 67 A CA 0.040 52.080 52.037 0.004 0.000 0.795 67 A CB -0.949 18.064 19.000 0.022 0.000 1.061 67 A HN 1.507 nan 8.150 nan 0.000 0.502 68 G N 2.624 111.420 108.800 -0.006 0.000 2.298 68 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.287 68 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.287 68 G C 0.162 175.055 174.900 -0.012 0.000 1.075 68 G CA 0.515 45.611 45.100 -0.007 0.000 0.960 68 G HN 1.278 nan 8.290 nan 0.000 0.502 69 T N -1.646 112.899 114.554 -0.014 0.000 2.754 69 T HA 0.601 4.951 4.350 -0.001 0.000 0.296 69 T C 0.814 175.504 174.700 -0.016 0.000 1.205 69 T CA -0.839 61.250 62.100 -0.018 0.000 1.009 69 T CB 1.414 70.267 68.868 -0.024 0.000 1.368 69 T HN 0.155 nan 8.240 nan 0.000 0.509 70 R N 0.145 120.635 120.500 -0.016 0.000 2.509 70 R HA 0.246 4.586 4.340 -0.001 0.000 0.300 70 R C -0.155 176.138 176.300 -0.011 0.000 0.985 70 R CA -0.115 55.978 56.100 -0.012 0.000 1.092 70 R CB 0.527 30.822 30.300 -0.010 0.000 1.237 70 R HN 0.442 nan 8.270 nan 0.000 0.546 71 T N 1.322 115.866 114.554 -0.017 0.000 2.884 71 T HA 0.118 4.467 4.350 -0.001 0.000 0.298 71 T C 0.231 174.922 174.700 -0.016 0.000 0.998 71 T CA 0.570 62.660 62.100 -0.016 0.000 1.124 71 T CB 1.542 70.394 68.868 -0.027 0.000 0.931 71 T HN -0.082 nan 8.240 nan 0.000 0.531 72 T N 4.634 119.188 114.554 -0.000 0.000 2.821 72 T HA 0.395 4.745 4.350 -0.001 0.000 0.307 72 T C 0.030 174.730 174.700 -0.000 0.000 1.034 72 T CA -0.516 61.579 62.100 -0.008 0.000 0.953 72 T CB 0.239 69.135 68.868 0.048 0.000 0.968 72 T HN 0.366 nan 8.240 nan 0.000 0.462 73 L N 4.041 125.224 121.223 -0.066 0.000 2.305 73 L HA 0.471 4.810 4.340 -0.001 0.000 0.281 73 L C -0.886 175.895 176.870 -0.148 0.000 1.085 73 L CA -0.571 54.241 54.840 -0.047 0.000 0.813 73 L CB 0.543 42.569 42.059 -0.055 0.000 1.157 73 L HN 0.613 nan 8.230 nan 0.000 0.436 74 Y N 3.777 124.080 120.300 0.005 0.000 2.468 74 Y HA 0.555 5.105 4.550 -0.001 0.000 0.342 74 Y C -0.280 175.629 175.900 0.015 0.000 1.021 74 Y CA -0.591 57.516 58.100 0.012 0.000 1.079 74 Y CB 1.912 40.384 38.460 0.021 0.000 1.226 74 Y HN 0.303 nan 8.280 nan 0.000 0.460 75 L N 3.099 124.427 121.223 0.176 0.000 2.341 75 L HA 0.480 4.819 4.340 -0.001 0.000 0.278 75 L C -0.754 176.189 176.870 0.121 0.000 1.005 75 L CA -1.247 53.660 54.840 0.112 0.000 0.818 75 L CB 1.858 43.949 42.059 0.054 0.000 1.259 75 L HN 0.395 nan 8.230 nan 0.000 0.418 76 K N 3.178 123.638 120.400 0.099 0.000 2.276 76 K HA 0.240 4.560 4.320 -0.001 0.000 0.285 76 K C -0.151 176.486 176.600 0.062 0.000 1.062 76 K CA -0.040 56.297 56.287 0.083 0.000 0.918 76 K CB 0.636 33.184 32.500 0.081 0.000 1.055 76 K HN 0.361 nan 8.250 nan 0.000 0.477 77 R N 4.476 125.009 120.500 0.055 0.000 4.231 77 R HA 0.078 4.417 4.340 -0.001 0.000 0.250 77 R C -0.280 176.044 176.300 0.039 0.000 1.600 77 R CA -0.247 55.878 56.100 0.042 0.000 1.523 77 R CB 0.444 30.765 30.300 0.035 0.000 1.422 77 R HN 0.654 nan 8.270 nan 0.000 0.759 78 E N 1.118 121.348 120.200 0.050 0.000 2.516 78 E HA -0.135 4.214 4.350 -0.001 0.000 0.199 78 E C 1.031 177.664 176.600 0.056 0.000 1.069 78 E CA 0.662 57.100 56.400 0.063 0.000 0.876 78 E CB 0.180 29.941 29.700 0.102 0.000 0.843 78 E HN 0.528 nan 8.360 nan 0.000 0.530 79 D N 0.011 120.436 120.400 0.041 0.000 2.363 79 D HA -0.120 4.520 4.640 -0.001 0.000 0.220 79 D C 1.147 177.456 176.300 0.015 0.000 0.994 79 D CA 0.199 54.217 54.000 0.031 0.000 0.890 79 D CB -0.080 40.733 40.800 0.023 0.000 0.906 79 D HN 0.218 nan 8.370 nan 0.000 0.530 80 L N 0.532 121.763 121.223 0.014 0.000 2.984 80 L HA 0.326 4.666 4.340 -0.001 0.000 0.246 80 L C -0.028 176.843 176.870 0.003 0.000 1.268 80 L CA -0.525 54.318 54.840 0.006 0.000 1.054 80 L CB 0.297 42.360 42.059 0.006 0.000 1.393 80 L HN -0.040 nan 8.230 nan 0.000 0.532 81 L N -0.465 120.759 121.223 0.001 0.000 2.344 81 L HA 0.381 4.720 4.340 -0.001 0.000 0.272 81 L C 0.294 177.155 176.870 -0.015 0.000 1.035 81 L CA -0.456 54.382 54.840 -0.003 0.000 0.807 81 L CB 0.917 42.975 42.059 -0.001 0.000 1.237 81 L HN 0.066 nan 8.230 nan 0.000 0.442 82 H N 3.043 122.046 119.070 -0.111 0.000 3.091 82 H HA 0.415 4.971 4.556 -0.001 0.000 0.289 82 H C 0.864 176.128 175.328 -0.107 0.000 0.995 82 H CA 0.748 56.701 56.048 -0.158 0.000 1.461 82 H CB 0.202 29.769 29.762 -0.325 0.000 1.510 82 H HN 0.745 nan 8.280 nan 0.000 0.546 83 G N 2.743 111.270 108.800 -0.454 0.000 2.231 83 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.206 83 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.206 83 G C 1.039 175.851 174.900 -0.147 0.000 0.996 83 G CA 0.160 45.054 45.100 -0.343 0.000 0.645 83 G HN 1.570 nan 8.290 nan 0.000 0.498 84 G N -0.104 108.643 108.800 -0.089 0.000 2.395 84 G HA2 0.370 4.330 3.960 -0.001 0.000 0.300 84 G HA3 0.370 4.330 3.960 -0.001 0.000 0.300 84 G C 0.494 175.392 174.900 -0.003 0.000 0.998 84 G CA 1.464 46.546 45.100 -0.029 0.000 1.046 84 G HN 2.566 nan 8.290 nan 0.000 0.513 85 A N -0.112 122.704 122.820 -0.006 0.000 2.540 85 A HA 0.583 4.903 4.320 -0.001 0.000 0.315 85 A C 0.766 178.318 177.584 -0.054 0.000 1.037 85 A CA 0.570 52.628 52.037 0.034 0.000 0.940 85 A CB -0.141 18.859 19.000 -0.000 0.000 1.262 85 A HN 1.526 nan 8.150 nan 0.000 0.377 86 H N 2.500 121.570 119.070 -0.001 0.000 2.523 86 H HA -0.196 4.360 4.556 -0.001 0.000 0.296 86 H C 1.161 176.504 175.328 0.024 0.000 1.106 86 H CA 1.867 57.922 56.048 0.011 0.000 1.230 86 H CB -0.168 29.600 29.762 0.011 0.000 1.359 86 H HN 0.723 nan 8.280 nan 0.000 0.552 87 K N 0.272 120.096 120.400 -0.960 0.000 2.144 87 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 87 K C 2.099 178.602 176.600 -0.161 0.000 1.047 87 K CA 1.988 58.001 56.287 -0.457 0.000 0.927 87 K CB -0.335 32.007 32.500 -0.264 0.000 0.716 87 K HN 0.425 nan 8.250 nan 0.000 0.454 88 T N 1.700 116.176 114.554 -0.131 0.000 2.665 88 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 88 T C 1.539 176.255 174.700 0.027 0.000 1.035 88 T CA 2.023 64.102 62.100 -0.034 0.000 1.151 88 T CB -0.519 68.324 68.868 -0.042 0.000 0.862 88 T HN 0.517 nan 8.240 nan 0.000 0.438 89 N N 1.606 120.331 118.700 0.041 0.000 2.309 89 N HA -0.170 4.570 4.740 -0.001 0.000 0.182 89 N C 1.991 177.647 175.510 0.244 0.000 1.018 89 N CA 0.978 54.097 53.050 0.115 0.000 0.876 89 N CB -0.268 38.293 38.487 0.122 0.000 0.972 89 N HN 0.624 nan 8.380 nan 0.000 0.434 90 Q N 0.880 120.812 119.800 0.220 0.000 2.204 90 Q HA 0.098 4.438 4.340 -0.001 0.000 0.198 90 Q C 1.918 178.048 176.000 0.216 0.000 0.946 90 Q CA 0.566 56.562 55.803 0.322 0.000 0.859 90 Q CB -0.336 28.565 28.738 0.272 0.000 0.946 90 Q HN 0.066 nan 8.270 nan 0.000 0.474 91 V N 1.482 121.471 119.914 0.126 0.000 2.407 91 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 91 V C 2.262 178.385 176.094 0.048 0.000 1.055 91 V CA 1.549 63.894 62.300 0.075 0.000 1.049 91 V CB -0.551 31.281 31.823 0.015 0.000 0.662 91 V HN 0.379 nan 8.190 nan 0.000 0.455 92 L N 0.287 121.552 121.223 0.070 0.000 1.994 92 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 92 L C 2.703 179.564 176.870 -0.015 0.000 1.071 92 L CA 1.950 56.821 54.840 0.051 0.000 0.745 92 L CB -1.429 40.691 42.059 0.102 0.000 0.892 92 L HN 0.450 nan 8.230 nan 0.000 0.431 93 G N -0.972 107.787 108.800 -0.068 0.000 2.448 93 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 93 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 93 G C 1.552 176.047 174.900 -0.674 0.000 1.127 93 G CA 0.363 44.889 45.100 -0.958 0.000 0.766 93 G HN 0.425 nan 8.290 nan 0.000 0.552 94 Q N -0.311 119.411 119.800 -0.130 0.000 2.212 94 Q HA 0.215 4.555 4.340 -0.001 0.000 0.199 94 Q C 2.960 178.947 176.000 -0.022 0.000 0.950 94 Q CA 0.670 56.531 55.803 0.097 0.000 0.863 94 Q CB -0.016 28.868 28.738 0.244 0.000 0.944 94 Q HN 0.470 nan 8.270 nan 0.000 0.465 95 A N 1.041 123.844 122.820 -0.028 0.000 1.930 95 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 95 A C 2.026 179.585 177.584 -0.041 0.000 1.175 95 A CA 0.791 52.807 52.037 -0.036 0.000 0.627 95 A CB -0.550 18.428 19.000 -0.037 0.000 0.815 95 A HN 0.253 nan 8.150 nan 0.000 0.443 96 L N -0.711 120.475 121.223 -0.061 0.000 2.079 96 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 96 L C 2.623 179.587 176.870 0.156 0.000 1.081 96 L CA 1.246 56.067 54.840 -0.033 0.000 0.752 96 L CB -0.630 41.283 42.059 -0.242 0.000 0.896 96 L HN 0.443 nan 8.230 nan 0.000 0.433 97 L N -0.327 121.006 121.223 0.183 0.000 2.027 97 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 97 L C 2.840 179.714 176.870 0.006 0.000 1.074 97 L CA 1.379 56.309 54.840 0.151 0.000 0.745 97 L CB -0.382 41.741 42.059 0.106 0.000 0.898 97 L HN 0.239 nan 8.230 nan 0.000 0.433 98 A N -0.089 122.668 122.820 -0.106 0.000 1.892 98 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 98 A C 2.244 179.833 177.584 0.009 0.000 1.188 98 A CA 1.759 53.745 52.037 -0.085 0.000 0.631 98 A CB -0.428 18.523 19.000 -0.082 0.000 0.822 98 A HN 0.303 nan 8.150 nan 0.000 0.447 99 K N -0.630 119.780 120.400 0.016 0.000 1.991 99 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 99 K C 2.122 178.749 176.600 0.045 0.000 1.049 99 K CA 1.770 58.073 56.287 0.027 0.000 0.932 99 K CB -0.477 32.033 32.500 0.016 0.000 0.717 99 K HN 0.560 nan 8.250 nan 0.000 0.441 100 R N 0.497 121.042 120.500 0.076 0.000 2.303 100 R HA 0.004 4.343 4.340 -0.001 0.000 0.225 100 R C 1.870 178.194 176.300 0.040 0.000 1.114 100 R CA 0.866 57.011 56.100 0.075 0.000 1.007 100 R CB 0.043 30.417 30.300 0.123 0.000 0.861 100 R HN 0.170 nan 8.270 nan 0.000 0.471 101 M N -1.501 118.122 119.600 0.038 0.000 2.441 101 M HA 0.174 4.653 4.480 -0.001 0.000 0.244 101 M C 0.925 177.253 176.300 0.048 0.000 1.122 101 M CA 0.722 56.047 55.300 0.043 0.000 1.041 101 M CB 1.238 33.876 32.600 0.063 0.000 1.438 101 M HN 0.428 nan 8.290 nan 0.000 0.484 102 G N 1.348 110.174 108.800 0.042 0.000 2.159 102 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.256 102 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.256 102 G C 0.029 174.958 174.900 0.048 0.000 0.977 102 G CA -0.085 45.038 45.100 0.038 0.000 0.652 102 G HN 0.323 nan 8.290 nan 0.000 0.531 103 K N 0.616 121.056 120.400 0.067 0.000 2.202 103 K HA 0.502 4.822 4.320 -0.001 0.000 0.264 103 K C 1.323 177.965 176.600 0.070 0.000 1.010 103 K CA 0.477 56.819 56.287 0.091 0.000 0.940 103 K CB 1.348 33.935 32.500 0.145 0.000 0.983 103 K HN 0.448 nan 8.250 nan 0.000 0.475 104 S N -0.044 115.700 115.700 0.073 0.000 2.559 104 S HA 0.122 4.591 4.470 -0.001 0.000 0.226 104 S C 0.188 174.823 174.600 0.058 0.000 1.030 104 S CA -0.403 57.829 58.200 0.052 0.000 0.956 104 S CB 0.507 63.730 63.200 0.039 0.000 0.900 104 S HN 0.589 nan 8.310 nan 0.000 0.510 105 E N 0.692 120.946 120.200 0.090 0.000 2.339 105 E HA 0.606 4.956 4.350 -0.001 0.000 0.262 105 E C -1.345 175.324 176.600 0.115 0.000 0.934 105 E CA -0.999 55.454 56.400 0.088 0.000 0.802 105 E CB 1.415 31.173 29.700 0.096 0.000 1.275 105 E HN 0.050 nan 8.360 nan 0.000 0.427 106 I N 2.202 122.823 120.570 0.084 0.000 2.499 106 I HA 0.353 4.522 4.170 -0.001 0.000 0.288 106 I C -0.587 175.567 176.117 0.062 0.000 1.048 106 I CA -0.559 60.789 61.300 0.080 0.000 1.062 106 I CB 1.288 39.312 38.000 0.038 0.000 1.238 106 I HN 0.459 nan 8.210 nan 0.000 0.426 107 I N 4.877 125.493 120.570 0.076 0.000 2.577 107 I HA 0.815 4.985 4.170 -0.001 0.000 0.305 107 I C 0.357 176.533 176.117 0.098 0.000 0.986 107 I CA -0.094 61.297 61.300 0.152 0.000 1.189 107 I CB 1.828 39.989 38.000 0.268 0.000 1.355 107 I HN 0.725 nan 8.210 nan 0.000 0.476 108 A N 3.296 126.208 122.820 0.154 0.000 2.586 108 A HA 0.870 5.189 4.320 -0.001 0.000 0.290 108 A C -1.771 175.929 177.584 0.193 0.000 1.086 108 A CA -0.700 51.372 52.037 0.057 0.000 0.665 108 A CB 1.521 20.461 19.000 -0.100 0.000 1.279 108 A HN 0.628 nan 8.150 nan 0.000 0.423 109 E N -0.505 119.790 120.200 0.160 0.000 2.393 109 E HA 0.852 5.202 4.350 -0.001 0.000 0.273 109 E C -0.723 175.939 176.600 0.105 0.000 0.918 109 E CA -0.631 55.864 56.400 0.157 0.000 0.773 109 E CB 1.604 31.382 29.700 0.129 0.000 1.275 109 E HN 0.768 nan 8.360 nan 0.000 0.451 110 T N -1.207 113.386 114.554 0.066 0.000 2.802 110 T HA 0.688 5.037 4.350 -0.001 0.000 0.311 110 T C 0.279 174.988 174.700 0.015 0.000 1.405 110 T CA -0.581 61.539 62.100 0.033 0.000 1.016 110 T CB 1.554 70.442 68.868 0.033 0.000 1.352 110 T HN 0.585 nan 8.240 nan 0.000 0.498 111 G N -0.177 108.622 108.800 -0.002 0.000 2.732 111 G HA2 0.462 4.421 3.960 -0.001 0.000 0.206 111 G HA3 0.462 4.421 3.960 -0.001 0.000 0.206 111 G C 1.437 176.339 174.900 0.004 0.000 1.253 111 G CA 0.500 45.601 45.100 0.002 0.000 0.796 111 G HN 0.901 nan 8.290 nan 0.000 0.616 112 A N -0.613 122.205 122.820 -0.003 0.000 1.898 112 A HA 0.466 4.786 4.320 -0.001 0.000 0.214 112 A C 2.021 179.608 177.584 0.006 0.000 1.183 112 A CA 2.142 54.180 52.037 0.001 0.000 0.622 112 A CB -0.401 18.597 19.000 -0.003 0.000 0.824 112 A HN 1.737 nan 8.150 nan 0.000 0.444 113 G N -2.010 106.793 108.800 0.005 0.000 3.033 113 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.196 113 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.196 113 G C 1.056 175.953 174.900 -0.005 0.000 1.078 113 G CA 0.811 45.912 45.100 0.001 0.000 0.805 113 G HN 0.365 nan 8.290 nan 0.000 0.472 114 Q N 0.462 120.263 119.800 0.001 0.000 2.217 114 Q HA -0.133 4.207 4.340 -0.001 0.000 0.209 114 Q C 1.902 177.901 176.000 -0.002 0.000 0.988 114 Q CA 2.826 58.625 55.803 -0.007 0.000 0.878 114 Q CB -0.463 28.276 28.738 0.002 0.000 0.909 114 Q HN 0.814 nan 8.270 nan 0.000 0.424 115 H N -1.706 117.310 119.070 -0.090 0.000 2.384 115 H HA 0.155 4.710 4.556 -0.001 0.000 0.300 115 H C 1.708 176.978 175.328 -0.098 0.000 1.057 115 H CA 1.691 57.671 56.048 -0.114 0.000 1.370 115 H CB -0.467 29.210 29.762 -0.143 0.000 1.417 115 H HN 0.297 nan 8.280 nan 0.000 0.527 116 G N 0.082 108.805 108.800 -0.128 0.000 2.440 116 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 116 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 116 G C 1.778 176.577 174.900 -0.168 0.000 1.154 116 G CA 1.226 46.224 45.100 -0.171 0.000 0.767 116 G HN 0.370 nan 8.290 nan 0.000 0.552 117 V N 1.337 121.179 119.914 -0.119 0.000 2.358 117 V HA -0.072 4.048 4.120 -0.001 0.000 0.246 117 V C 3.261 179.282 176.094 -0.121 0.000 1.047 117 V CA 1.974 64.214 62.300 -0.100 0.000 1.035 117 V CB -0.666 31.114 31.823 -0.072 0.000 0.658 117 V HN 0.463 nan 8.190 nan 0.000 0.452 118 A N -0.271 122.461 122.820 -0.148 0.000 2.066 118 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 118 A C 2.378 179.859 177.584 -0.172 0.000 1.157 118 A CA 1.728 53.679 52.037 -0.142 0.000 0.670 118 A CB -0.342 18.582 19.000 -0.126 0.000 0.804 118 A HN 0.569 nan 8.150 nan 0.000 0.453 119 S N 0.513 116.047 115.700 -0.278 0.000 2.341 119 S HA 0.120 4.590 4.470 -0.001 0.000 0.216 119 S C 2.358 176.875 174.600 -0.139 0.000 1.034 119 S CA 0.805 58.855 58.200 -0.250 0.000 0.964 119 S CB -0.840 62.149 63.200 -0.351 0.000 0.882 119 S HN 0.787 nan 8.310 nan 0.000 0.469 120 A N 2.702 125.445 122.820 -0.129 0.000 1.896 120 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 120 A C 2.255 179.808 177.584 -0.053 0.000 1.206 120 A CA 2.218 54.203 52.037 -0.086 0.000 0.647 120 A CB -1.182 17.767 19.000 -0.087 0.000 0.828 120 A HN 0.599 nan 8.150 nan 0.000 0.455 121 L N -2.372 118.832 121.223 -0.031 0.000 2.275 121 L HA 0.222 4.562 4.340 -0.001 0.000 0.215 121 L C 2.239 179.136 176.870 0.046 0.000 1.119 121 L CA 2.055 56.921 54.840 0.044 0.000 0.790 121 L CB -0.984 41.132 42.059 0.095 0.000 0.919 121 L HN 0.226 nan 8.230 nan 0.000 0.443 122 A N -0.576 122.241 122.820 -0.007 0.000 1.935 122 A HA 0.038 4.358 4.320 -0.001 0.000 0.214 122 A C 2.349 179.890 177.584 -0.072 0.000 1.178 122 A CA 1.185 53.198 52.037 -0.040 0.000 0.640 122 A CB -0.658 18.322 19.000 -0.034 0.000 0.825 122 A HN 0.474 nan 8.150 nan 0.000 0.447 123 S N 0.235 115.900 115.700 -0.058 0.000 2.368 123 S HA 0.005 4.475 4.470 -0.001 0.000 0.224 123 S C 2.331 176.897 174.600 -0.057 0.000 1.029 123 S CA 1.052 59.220 58.200 -0.053 0.000 0.988 123 S CB -0.420 62.753 63.200 -0.045 0.000 0.838 123 S HN 0.755 nan 8.310 nan 0.000 0.462 124 A N 1.465 124.254 122.820 -0.052 0.000 1.883 124 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 124 A C 2.127 179.669 177.584 -0.071 0.000 1.186 124 A CA 1.580 53.588 52.037 -0.047 0.000 0.624 124 A CB -0.805 18.179 19.000 -0.027 0.000 0.822 124 A HN 0.440 nan 8.150 nan 0.000 0.444 125 L N -1.460 119.698 121.223 -0.108 0.000 2.275 125 L HA 0.040 4.379 4.340 -0.001 0.000 0.215 125 L C 1.406 178.175 176.870 -0.168 0.000 1.119 125 L CA 1.516 56.236 54.840 -0.200 0.000 0.790 125 L CB -0.012 41.793 42.059 -0.422 0.000 0.919 125 L HN 0.346 nan 8.230 nan 0.000 0.443 126 L N -0.831 120.320 121.223 -0.120 0.000 3.069 126 L HA 0.435 4.774 4.340 -0.001 0.000 0.271 126 L C 0.894 177.727 176.870 -0.061 0.000 1.201 126 L CA 0.226 55.009 54.840 -0.096 0.000 1.015 126 L CB 0.339 42.341 42.059 -0.095 0.000 1.371 126 L HN 0.183 nan 8.230 nan 0.000 0.574 127 G N 1.514 110.281 108.800 -0.054 0.000 2.351 127 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.297 127 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.297 127 G C -0.463 174.423 174.900 -0.024 0.000 1.054 127 G CA 0.040 45.118 45.100 -0.036 0.000 1.123 127 G HN 0.207 nan 8.290 nan 0.000 0.512 128 L N -0.575 120.635 121.223 -0.022 0.000 2.362 128 L HA 0.564 4.903 4.340 -0.001 0.000 0.271 128 L C 0.617 177.483 176.870 -0.006 0.000 1.002 128 L CA -1.182 53.654 54.840 -0.006 0.000 0.818 128 L CB 1.878 43.935 42.059 -0.002 0.000 1.298 128 L HN 0.118 nan 8.230 nan 0.000 0.420 129 K N 1.021 121.424 120.400 0.005 0.000 2.270 129 K HA 0.397 4.716 4.320 -0.001 0.000 0.276 129 K C -0.843 175.756 176.600 -0.001 0.000 1.023 129 K CA -0.278 56.009 56.287 -0.001 0.000 0.955 129 K CB 1.304 33.809 32.500 0.008 0.000 0.975 129 K HN 0.458 nan 8.250 nan 0.000 0.471 130 C N 3.968 123.256 119.300 -0.021 0.000 2.432 130 C HA 0.445 4.905 4.460 -0.001 0.000 0.334 130 C C -1.141 173.816 174.990 -0.056 0.000 1.155 130 C CA -0.765 58.234 59.018 -0.032 0.000 1.335 130 C CB 0.117 27.828 27.740 -0.048 0.000 1.964 130 C HN 0.966 nan 8.230 nan 0.000 0.444 131 R N 6.160 126.624 120.500 -0.061 0.000 2.437 131 R HA 0.762 5.102 4.340 -0.001 0.000 0.310 131 R C -1.103 175.108 176.300 -0.148 0.000 0.955 131 R CA -0.703 55.314 56.100 -0.138 0.000 0.851 131 R CB 1.032 31.221 30.300 -0.186 0.000 1.161 131 R HN 0.526 nan 8.270 nan 0.000 0.446 132 I N 3.497 123.959 120.570 -0.179 0.000 2.412 132 I HA 0.304 4.474 4.170 -0.001 0.000 0.296 132 I C -0.568 175.432 176.117 -0.194 0.000 0.987 132 I CA -1.142 60.092 61.300 -0.109 0.000 1.180 132 I CB 1.181 39.132 38.000 -0.082 0.000 1.340 132 I HN 0.629 nan 8.210 nan 0.000 0.455 133 Y N 5.979 126.279 120.300 0.000 0.000 2.331 133 Y HA 0.588 5.138 4.550 -0.001 0.000 0.338 133 Y C 0.298 176.192 175.900 -0.011 0.000 0.992 133 Y CA -0.437 57.660 58.100 -0.005 0.000 1.121 133 Y CB 1.913 40.378 38.460 0.009 0.000 1.184 133 Y HN 0.489 nan 8.280 nan 0.000 0.469 134 M N 2.168 121.832 119.600 0.106 0.000 2.433 134 M HA 0.668 5.148 4.480 -0.001 0.000 0.290 134 M C -0.522 175.800 176.300 0.037 0.000 1.173 134 M CA -0.628 54.706 55.300 0.057 0.000 0.905 134 M CB 1.777 34.392 32.600 0.024 0.000 1.692 134 M HN 0.776 nan 8.290 nan 0.000 0.462 135 G N 1.540 110.361 108.800 0.035 0.000 2.432 135 G HA2 0.479 4.438 3.960 -0.001 0.000 0.257 135 G HA3 0.479 4.438 3.960 -0.001 0.000 0.257 135 G C 0.681 175.604 174.900 0.038 0.000 1.238 135 G CA 0.081 45.199 45.100 0.030 0.000 0.838 135 G HN 1.054 nan 8.290 nan 0.000 0.547 136 A N 2.381 125.236 122.820 0.058 0.000 1.917 136 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 136 A C 2.323 179.954 177.584 0.078 0.000 1.182 136 A CA 1.923 54.022 52.037 0.103 0.000 0.633 136 A CB -0.330 18.801 19.000 0.219 0.000 0.819 136 A HN 0.698 nan 8.150 nan 0.000 0.448 137 K N -0.434 120.010 120.400 0.073 0.000 2.009 137 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 137 K C 1.652 178.277 176.600 0.042 0.000 1.049 137 K CA 1.637 57.958 56.287 0.056 0.000 0.929 137 K CB -0.317 32.216 32.500 0.056 0.000 0.714 137 K HN 0.486 nan 8.250 nan 0.000 0.440 138 D N 0.474 120.898 120.400 0.040 0.000 2.117 138 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 138 D C 2.008 178.323 176.300 0.025 0.000 0.987 138 D CA 0.845 54.862 54.000 0.029 0.000 0.829 138 D CB -0.330 40.486 40.800 0.027 0.000 0.961 138 D HN -0.055 nan 8.370 nan 0.000 0.460 139 V N 1.281 121.213 119.914 0.030 0.000 2.343 139 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 139 V C 2.482 178.589 176.094 0.022 0.000 1.051 139 V CA 1.604 63.920 62.300 0.026 0.000 1.036 139 V CB -0.133 31.709 31.823 0.033 0.000 0.654 139 V HN 0.124 nan 8.190 nan 0.000 0.451 140 E N 0.001 120.217 120.200 0.026 0.000 2.031 140 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 140 E C 2.441 179.043 176.600 0.003 0.000 0.994 140 E CA 1.119 57.528 56.400 0.016 0.000 0.800 140 E CB -0.115 29.599 29.700 0.023 0.000 0.752 140 E HN 0.418 nan 8.360 nan 0.000 0.447 141 R N 0.441 120.945 120.500 0.008 0.000 2.096 141 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 141 R C 1.546 177.839 176.300 -0.011 0.000 1.127 141 R CA 0.831 56.931 56.100 -0.001 0.000 0.968 141 R CB -0.553 29.753 30.300 0.010 0.000 0.861 141 R HN 0.215 nan 8.270 nan 0.000 0.440 142 Q N 0.897 120.695 119.800 -0.002 0.000 2.286 142 Q HA 0.229 4.569 4.340 -0.001 0.000 0.281 142 Q C 0.985 176.985 176.000 -0.001 0.000 0.897 142 Q CA -0.077 55.724 55.803 -0.003 0.000 1.023 142 Q CB 0.582 29.324 28.738 0.006 0.000 1.151 142 Q HN 0.198 nan 8.270 nan 0.000 0.445 143 S N 1.971 117.662 115.700 -0.016 0.000 2.368 143 S HA -0.163 4.307 4.470 -0.001 0.000 0.226 143 S C -0.589 174.014 174.600 0.006 0.000 1.044 143 S CA 1.526 59.717 58.200 -0.015 0.000 1.062 143 S CB -1.398 61.770 63.200 -0.053 0.000 0.931 143 S HN 0.429 nan 8.310 nan 0.000 0.440 144 P HA -0.069 nan 4.420 nan 0.000 0.218 144 P C 0.702 178.050 177.300 0.080 0.000 1.148 144 P CA 1.104 64.220 63.100 0.028 0.000 0.822 144 P CB -0.125 31.559 31.700 -0.027 0.000 0.784 145 N N -0.548 118.180 118.700 0.047 0.000 2.376 145 N HA -0.032 4.707 4.740 -0.001 0.000 0.177 145 N C 1.865 177.400 175.510 0.042 0.000 1.024 145 N CA 0.559 53.632 53.050 0.038 0.000 0.893 145 N CB -0.591 37.906 38.487 0.017 0.000 0.980 145 N HN 0.025 nan 8.380 nan 0.000 0.439 146 V N 1.254 121.203 119.914 0.058 0.000 2.261 146 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 146 V C 2.072 178.226 176.094 0.100 0.000 1.047 146 V CA 1.366 63.702 62.300 0.060 0.000 1.015 146 V CB -0.759 31.102 31.823 0.064 0.000 0.642 146 V HN 0.111 nan 8.190 nan 0.000 0.446 147 F N 1.461 121.396 119.950 -0.025 0.000 2.065 147 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 147 F C 2.688 178.477 175.800 -0.018 0.000 1.112 147 F CA 2.333 60.321 58.000 -0.021 0.000 1.212 147 F CB -0.557 38.430 39.000 -0.021 0.000 0.975 147 F HN -0.032 nan 8.300 nan 0.000 0.476 148 R N -0.294 120.181 120.500 -0.041 0.000 2.139 148 R HA -0.210 4.129 4.340 -0.001 0.000 0.243 148 R C 2.214 178.430 176.300 -0.139 0.000 1.145 148 R CA 1.933 57.954 56.100 -0.133 0.000 0.976 148 R CB -0.229 30.057 30.300 -0.024 0.000 0.866 148 R HN 0.386 nan 8.270 nan 0.000 0.449 149 M N -0.451 119.093 119.600 -0.093 0.000 2.134 149 M HA -0.076 4.404 4.480 -0.001 0.000 0.262 149 M C 2.175 178.410 176.300 -0.107 0.000 1.076 149 M CA 1.159 56.406 55.300 -0.089 0.000 1.143 149 M CB -0.144 32.418 32.600 -0.063 0.000 1.346 149 M HN 0.028 nan 8.290 nan 0.000 0.421 150 R N 0.691 121.129 120.500 -0.103 0.000 2.113 150 R HA -0.174 4.166 4.340 -0.001 0.000 0.244 150 R C 2.128 178.336 176.300 -0.153 0.000 1.142 150 R CA 1.483 57.524 56.100 -0.099 0.000 0.953 150 R CB -1.584 28.686 30.300 -0.050 0.000 0.860 150 R HN 0.326 nan 8.270 nan 0.000 0.438 151 L N 0.848 121.903 121.223 -0.280 0.000 1.997 151 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 151 L C 2.290 179.054 176.870 -0.177 0.000 1.074 151 L CA 1.783 56.431 54.840 -0.321 0.000 0.763 151 L CB -0.307 41.465 42.059 -0.478 0.000 0.890 151 L HN 0.157 nan 8.230 nan 0.000 0.434 152 M N -1.322 118.192 119.600 -0.143 0.000 2.682 152 M HA 0.117 4.596 4.480 -0.001 0.000 0.235 152 M C 1.210 177.467 176.300 -0.073 0.000 1.114 152 M CA 0.839 56.086 55.300 -0.088 0.000 1.053 152 M CB -0.295 32.264 32.600 -0.067 0.000 1.599 152 M HN 0.525 nan 8.290 nan 0.000 0.520 153 G N 0.476 109.228 108.800 -0.079 0.000 2.157 153 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.239 153 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.239 153 G C 0.097 174.961 174.900 -0.059 0.000 0.982 153 G CA -0.008 45.055 45.100 -0.061 0.000 0.650 153 G HN 0.674 nan 8.290 nan 0.000 0.527 154 A N 0.045 122.825 122.820 -0.068 0.000 2.363 154 A HA 0.647 4.967 4.320 -0.001 0.000 0.270 154 A C 0.402 177.943 177.584 -0.071 0.000 1.121 154 A CA 0.073 52.068 52.037 -0.070 0.000 0.800 154 A CB 0.515 19.467 19.000 -0.080 0.000 1.052 154 A HN 0.441 nan 8.150 nan 0.000 0.493 155 E N 1.677 121.829 120.200 -0.079 0.000 2.259 155 E HA 0.416 4.765 4.350 -0.001 0.000 0.281 155 E C -1.210 175.317 176.600 -0.120 0.000 1.037 155 E CA -0.216 56.131 56.400 -0.088 0.000 0.854 155 E CB 0.814 30.460 29.700 -0.090 0.000 1.051 155 E HN 0.393 nan 8.360 nan 0.000 0.409 156 V N 6.455 126.307 119.914 -0.102 0.000 2.357 156 V HA 0.296 4.415 4.120 -0.001 0.000 0.284 156 V C -0.273 175.747 176.094 -0.124 0.000 1.018 156 V CA -0.687 61.546 62.300 -0.112 0.000 0.841 156 V CB 1.146 32.934 31.823 -0.059 0.000 0.991 156 V HN 0.546 nan 8.190 nan 0.000 0.437 157 I N 7.805 128.254 120.570 -0.202 0.000 2.321 157 I HA 0.419 4.589 4.170 -0.001 0.000 0.291 157 I C -2.429 173.642 176.117 -0.078 0.000 0.998 157 I CA -1.934 59.263 61.300 -0.172 0.000 1.227 157 I CB 1.681 39.463 38.000 -0.364 0.000 1.368 157 I HN 0.423 nan 8.210 nan 0.000 0.466 158 P HA 0.218 nan 4.420 nan 0.000 0.288 158 P C -0.332 176.759 177.300 -0.348 0.000 1.363 158 P CA -0.318 62.719 63.100 -0.104 0.000 0.837 158 P CB 0.658 32.349 31.700 -0.014 0.000 0.981 159 V N 4.823 124.613 119.914 -0.207 0.000 2.963 159 V HA 0.127 4.247 4.120 -0.001 0.000 0.306 159 V C 0.597 176.487 176.094 -0.341 0.000 1.077 159 V CA 0.544 62.697 62.300 -0.246 0.000 1.124 159 V CB -0.135 31.669 31.823 -0.031 0.000 0.987 159 V HN 0.748 nan 8.190 nan 0.000 0.487 160 H N -0.278 118.830 119.070 0.062 0.000 3.568 160 H HA 0.493 5.049 4.556 -0.001 0.000 0.220 160 H C -0.792 174.563 175.328 0.045 0.000 1.218 160 H CA -0.570 55.508 56.048 0.050 0.000 1.363 160 H CB -0.787 29.001 29.762 0.043 0.000 2.546 160 H HN 0.412 nan 8.280 nan 0.000 0.560 161 S N -0.055 115.738 115.700 0.155 0.000 2.546 161 S HA 0.780 5.249 4.470 -0.001 0.000 0.274 161 S C 0.841 175.493 174.600 0.087 0.000 1.121 161 S CA -0.259 58.013 58.200 0.119 0.000 0.887 161 S CB 2.344 65.603 63.200 0.100 0.000 1.094 161 S HN 1.267 nan 8.310 nan 0.000 0.474 162 G N 2.326 111.172 108.800 0.076 0.000 2.547 162 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.271 162 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.271 162 G C 0.730 175.675 174.900 0.075 0.000 1.209 162 G CA 0.315 45.459 45.100 0.073 0.000 0.959 162 G HN 1.610 nan 8.290 nan 0.000 0.563 163 S N 0.388 116.134 115.700 0.077 0.000 2.631 163 S HA 0.492 4.961 4.470 -0.001 0.000 0.217 163 S C 1.588 176.234 174.600 0.076 0.000 0.958 163 S CA 1.348 59.592 58.200 0.073 0.000 0.920 163 S CB 0.057 63.300 63.200 0.072 0.000 0.776 163 S HN 2.629 nan 8.310 nan 0.000 0.517 164 A N 0.767 123.636 122.820 0.082 0.000 2.791 164 A HA -0.120 4.200 4.320 -0.001 0.000 0.292 164 A C 0.721 178.346 177.584 0.068 0.000 1.487 164 A CA 0.915 53.001 52.037 0.083 0.000 0.760 164 A CB -2.602 16.463 19.000 0.107 0.000 1.031 164 A HN 1.109 nan 8.150 nan 0.000 0.503 165 T N -4.078 110.516 114.554 0.067 0.000 2.841 165 T HA 0.654 5.004 4.350 -0.001 0.000 0.276 165 T C 1.123 175.856 174.700 0.054 0.000 1.003 165 T CA -0.158 61.978 62.100 0.061 0.000 0.995 165 T CB 0.584 69.494 68.868 0.071 0.000 1.260 165 T HN 1.255 nan 8.240 nan 0.000 0.581 166 L N 0.964 122.213 121.223 0.043 0.000 2.043 166 L HA -0.022 4.318 4.340 -0.001 0.000 0.212 166 L C 2.594 179.480 176.870 0.025 0.000 1.075 166 L CA 2.203 57.054 54.840 0.018 0.000 0.752 166 L CB -1.024 41.033 42.059 -0.004 0.000 0.891 166 L HN 0.889 nan 8.230 nan 0.000 0.432 167 K N -0.574 119.872 120.400 0.078 0.000 2.059 167 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 167 K C 1.732 178.413 176.600 0.135 0.000 1.050 167 K CA 2.260 58.642 56.287 0.159 0.000 0.927 167 K CB -0.349 32.285 32.500 0.224 0.000 0.714 167 K HN 0.572 nan 8.250 nan 0.000 0.447 168 D N -0.078 120.378 120.400 0.094 0.000 2.123 168 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 168 D C 1.945 178.257 176.300 0.021 0.000 0.976 168 D CA 1.200 55.238 54.000 0.062 0.000 0.831 168 D CB -0.127 40.711 40.800 0.063 0.000 0.974 168 D HN 0.394 nan 8.370 nan 0.000 0.469 169 A N 1.117 123.950 122.820 0.022 0.000 1.908 169 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 169 A C 2.564 180.133 177.584 -0.025 0.000 1.181 169 A CA 1.295 53.340 52.037 0.014 0.000 0.627 169 A CB -1.053 17.975 19.000 0.047 0.000 0.818 169 A HN 0.328 nan 8.150 nan 0.000 0.445 170 C N -0.420 118.873 119.300 -0.012 0.000 2.413 170 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 170 C C 2.689 177.648 174.990 -0.052 0.000 1.265 170 C CA 1.117 60.127 59.018 -0.013 0.000 1.752 170 C CB -1.603 26.117 27.740 -0.034 0.000 1.998 170 C HN 0.651 nan 8.230 nan 0.000 0.489 171 N N 0.377 119.055 118.700 -0.037 0.000 2.135 171 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 171 N C 1.797 177.214 175.510 -0.155 0.000 1.027 171 N CA 1.114 54.126 53.050 -0.063 0.000 0.849 171 N CB -0.301 38.178 38.487 -0.013 0.000 1.002 171 N HN 0.491 nan 8.380 nan 0.000 0.425 172 E N 1.627 121.700 120.200 -0.212 0.000 2.118 172 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 172 E C 1.754 177.983 176.600 -0.619 0.000 0.992 172 E CA 1.296 57.480 56.400 -0.360 0.000 0.804 172 E CB -0.284 29.187 29.700 -0.383 0.000 0.741 172 E HN 0.312 nan 8.360 nan 0.000 0.458 173 A N 0.314 122.736 122.820 -0.665 0.000 1.933 173 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 173 A C 2.325 179.656 177.584 -0.421 0.000 1.175 173 A CA 1.445 53.138 52.037 -0.574 0.000 0.628 173 A CB -0.706 18.201 19.000 -0.154 0.000 0.814 173 A HN 0.350 nan 8.150 nan 0.000 0.444 174 L N -1.389 119.581 121.223 -0.421 0.000 2.093 174 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 174 L C 2.775 179.599 176.870 -0.077 0.000 1.085 174 L CA 1.542 56.215 54.840 -0.278 0.000 0.755 174 L CB -0.401 41.539 42.059 -0.198 0.000 0.904 174 L HN 0.438 nan 8.230 nan 0.000 0.435 175 R N 0.239 120.676 120.500 -0.105 0.000 2.083 175 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 175 R C 2.061 178.366 176.300 0.008 0.000 1.137 175 R CA 2.110 58.183 56.100 -0.045 0.000 0.951 175 R CB -0.250 30.014 30.300 -0.061 0.000 0.851 175 R HN 0.279 nan 8.270 nan 0.000 0.434 176 D N -0.392 120.002 120.400 -0.010 0.000 2.092 176 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 176 D C 1.517 177.942 176.300 0.207 0.000 0.994 176 D CA 1.281 55.343 54.000 0.103 0.000 0.828 176 D CB -0.403 40.482 40.800 0.141 0.000 0.963 176 D HN 0.321 nan 8.370 nan 0.000 0.450 177 W N 1.461 122.741 121.300 -0.033 0.000 2.350 177 W HA -0.140 4.520 4.660 -0.000 0.000 0.289 177 W C 2.628 179.212 176.519 0.108 0.000 1.215 177 W CA 1.789 59.151 57.345 0.028 0.000 1.236 177 W CB -0.791 28.617 29.460 -0.087 0.000 1.130 177 W HN -0.045 nan 8.180 nan 0.000 0.541 178 S N -0.455 115.291 115.700 0.078 0.000 2.374 178 S HA -0.193 4.277 4.470 -0.001 0.000 0.227 178 S C 2.016 176.706 174.600 0.150 0.000 1.037 178 S CA 1.714 59.907 58.200 -0.012 0.000 1.024 178 S CB -1.099 62.096 63.200 -0.008 0.000 0.861 178 S HN 0.438 nan 8.310 nan 0.000 0.456 179 G N 0.411 109.293 108.800 0.136 0.000 2.459 179 G HA2 0.012 3.972 3.960 -0.001 0.000 0.213 179 G HA3 0.012 3.972 3.960 -0.001 0.000 0.213 179 G C 1.331 176.281 174.900 0.083 0.000 1.155 179 G CA 0.452 45.618 45.100 0.110 0.000 0.811 179 G HN 0.536 nan 8.290 nan 0.000 0.534 180 S N 0.421 116.215 115.700 0.156 0.000 2.558 180 S HA 0.006 4.475 4.470 -0.001 0.000 0.217 180 S C 1.779 176.471 174.600 0.155 0.000 0.975 180 S CA 0.294 58.587 58.200 0.155 0.000 0.912 180 S CB -0.380 62.969 63.200 0.248 0.000 0.776 180 S HN 0.691 nan 8.310 nan 0.000 0.526 181 Y N 2.766 123.068 120.300 0.004 0.000 2.651 181 Y HA -0.076 4.474 4.550 -0.001 0.000 0.293 181 Y C 1.756 177.700 175.900 0.073 0.000 1.151 181 Y CA 1.089 59.147 58.100 -0.070 0.000 1.362 181 Y CB -0.553 37.478 38.460 -0.714 0.000 0.973 181 Y HN 0.289 nan 8.280 nan 0.000 0.561 182 E N -0.979 119.039 120.200 -0.303 0.000 2.460 182 E HA 0.056 4.406 4.350 -0.001 0.000 0.200 182 E C 1.052 177.640 176.600 -0.020 0.000 1.011 182 E CA 0.803 57.086 56.400 -0.195 0.000 0.912 182 E CB -0.261 29.210 29.700 -0.381 0.000 0.953 182 E HN 0.454 nan 8.360 nan 0.000 0.494 183 T N 0.646 115.215 114.554 0.026 0.000 3.071 183 T HA 0.385 4.735 4.350 -0.001 0.000 0.239 183 T C 0.808 175.599 174.700 0.150 0.000 0.997 183 T CA 0.646 62.788 62.100 0.070 0.000 1.134 183 T CB 0.332 69.225 68.868 0.043 0.000 0.928 183 T HN 0.327 nan 8.240 nan 0.000 0.453 184 A N 0.926 123.883 122.820 0.229 0.000 2.269 184 A HA 0.682 5.001 4.320 -0.001 0.000 0.319 184 A C -0.873 176.994 177.584 0.471 0.000 1.110 184 A CA -0.361 51.856 52.037 0.301 0.000 0.847 184 A CB 0.346 19.521 19.000 0.291 0.000 1.161 184 A HN 0.570 nan 8.150 nan 0.000 0.497 185 H N -0.517 118.693 119.070 0.233 0.000 2.689 185 H HA 0.480 5.035 4.556 -0.001 0.000 0.346 185 H C -1.693 173.580 175.328 -0.091 0.000 1.037 185 H CA -0.519 55.625 56.048 0.161 0.000 1.234 185 H CB 0.887 30.736 29.762 0.146 0.000 1.572 185 H HN 0.610 nan 8.280 nan 0.000 0.524 186 Y N 5.473 125.005 120.300 -1.280 0.000 2.402 186 Y HA 0.209 4.759 4.550 -0.001 0.000 0.333 186 Y C -0.530 174.787 175.900 -0.972 0.000 1.076 186 Y CA -0.476 56.954 58.100 -1.117 0.000 1.299 186 Y CB 0.454 38.006 38.460 -1.514 0.000 1.197 186 Y HN 0.733 nan 8.280 nan 0.000 0.517 187 M N 8.652 127.749 119.600 -0.839 0.000 2.208 187 M HA 0.222 4.701 4.480 -0.001 0.000 0.352 187 M C -1.580 174.244 176.300 -0.792 0.000 1.137 187 M CA -1.144 53.832 55.300 -0.541 0.000 1.091 187 M CB 0.171 32.680 32.600 -0.152 0.000 1.309 187 M HN 0.610 nan 8.290 nan 0.000 0.408 188 L N 4.336 124.880 121.223 -1.132 0.000 2.360 188 L HA 0.357 4.697 4.340 -0.001 0.000 0.276 188 L C 1.303 177.733 176.870 -0.732 0.000 1.121 188 L CA 0.786 54.952 54.840 -1.123 0.000 0.845 188 L CB 1.093 42.341 42.059 -1.352 0.000 1.143 188 L HN 0.779 nan 8.230 nan 0.000 0.452 189 G N 3.034 111.272 108.800 -0.938 0.000 2.499 189 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.221 189 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.221 189 G C 0.674 175.212 174.900 -0.604 0.000 1.109 189 G CA 1.164 45.550 45.100 -1.190 0.000 0.749 189 G HN 0.685 nan 8.290 nan 0.000 0.568 190 T N -2.604 111.674 114.554 -0.461 0.000 2.739 190 T HA 0.533 4.883 4.350 -0.001 0.000 0.303 190 T C -0.893 173.692 174.700 -0.190 0.000 1.389 190 T CA 0.144 62.069 62.100 -0.291 0.000 1.001 190 T CB 1.034 69.684 68.868 -0.363 0.000 1.436 190 T HN 0.444 nan 8.240 nan 0.000 0.500 191 A N 1.447 124.206 122.820 -0.100 0.000 3.026 191 A HA 0.684 5.004 4.320 -0.001 0.000 0.272 191 A C 0.525 178.104 177.584 -0.008 0.000 1.782 191 A CA 0.518 52.524 52.037 -0.052 0.000 1.451 191 A CB -1.716 17.245 19.000 -0.064 0.000 1.081 191 A HN 1.337 nan 8.150 nan 0.000 0.611 192 A N 0.183 123.007 122.820 0.006 0.000 2.536 192 A HA 0.912 5.231 4.320 -0.001 0.000 0.293 192 A C 0.381 178.028 177.584 0.105 0.000 1.119 192 A CA 0.120 52.208 52.037 0.086 0.000 0.654 192 A CB -0.021 19.025 19.000 0.077 0.000 1.291 192 A HN 2.481 nan 8.150 nan 0.000 0.439 193 G N -0.962 107.958 108.800 0.199 0.000 2.782 193 G HA2 0.094 4.054 3.960 -0.001 0.000 0.228 193 G HA3 0.094 4.054 3.960 -0.001 0.000 0.228 193 G C -2.905 172.162 174.900 0.279 0.000 1.372 193 G CA -0.269 44.975 45.100 0.241 0.000 0.862 193 G HN 0.927 nan 8.290 nan 0.000 0.547 194 P HA 0.050 nan 4.420 nan 0.000 0.264 194 P C 0.255 177.709 177.300 0.258 0.000 1.179 194 P CA 0.245 63.513 63.100 0.279 0.000 0.763 194 P CB 0.252 32.124 31.700 0.287 0.000 0.806 195 H N 6.118 125.204 119.070 0.028 0.000 2.815 195 H HA 0.072 4.627 4.556 -0.001 0.000 0.350 195 H C -1.765 173.488 175.328 -0.125 0.000 1.080 195 H CA -1.364 54.649 56.048 -0.057 0.000 1.433 195 H CB 0.827 30.503 29.762 -0.143 0.000 1.432 195 H HN 0.297 nan 8.280 nan 0.000 0.592 196 P HA 0.022 nan 4.420 nan 0.000 0.259 196 P C 0.265 177.259 177.300 -0.509 0.000 1.530 196 P CA -0.049 62.511 63.100 -0.899 0.000 1.022 196 P CB -0.164 30.896 31.700 -1.067 0.000 1.514 197 Y N 1.070 121.250 120.300 -0.199 0.000 2.224 197 Y HA -0.055 4.495 4.550 -0.001 0.000 0.289 197 Y C -0.234 175.574 175.900 -0.152 0.000 1.146 197 Y CA 1.374 59.366 58.100 -0.180 0.000 1.182 197 Y CB -2.367 36.034 38.460 -0.099 0.000 0.983 197 Y HN 0.156 nan 8.280 nan 0.000 0.524 198 P HA -0.185 nan 4.420 nan 0.000 0.216 198 P C 1.489 178.812 177.300 0.039 0.000 1.157 198 P CA 2.860 66.022 63.100 0.104 0.000 0.880 198 P CB -0.068 31.804 31.700 0.287 0.000 0.791 199 T N -1.612 112.947 114.554 0.008 0.000 2.942 199 T HA 0.007 4.357 4.350 -0.001 0.000 0.265 199 T C 1.776 176.248 174.700 -0.379 0.000 1.062 199 T CA 0.793 62.857 62.100 -0.061 0.000 1.139 199 T CB -0.666 68.197 68.868 -0.009 0.000 0.883 199 T HN 0.061 nan 8.240 nan 0.000 0.468 200 I N 0.950 121.100 120.570 -0.700 0.000 2.133 200 I HA -0.117 4.052 4.170 -0.001 0.000 0.238 200 I C 2.431 178.182 176.117 -0.609 0.000 1.074 200 I CA 0.952 61.616 61.300 -1.061 0.000 1.342 200 I CB -0.430 36.987 38.000 -0.971 0.000 1.053 200 I HN 0.039 nan 8.210 nan 0.000 0.404 201 V N 1.127 120.884 119.914 -0.262 0.000 2.568 201 V HA -0.280 3.840 4.120 -0.001 0.000 0.253 201 V C 2.559 178.627 176.094 -0.044 0.000 1.072 201 V CA 1.831 64.085 62.300 -0.077 0.000 1.084 201 V CB -0.936 30.862 31.823 -0.041 0.000 0.676 201 V HN 0.426 nan 8.190 nan 0.000 0.469 202 R N 0.027 120.477 120.500 -0.083 0.000 2.055 202 R HA -0.093 4.247 4.340 -0.001 0.000 0.226 202 R C 2.264 178.579 176.300 0.025 0.000 1.135 202 R CA 1.134 57.222 56.100 -0.019 0.000 0.959 202 R CB -0.144 30.140 30.300 -0.027 0.000 0.854 202 R HN 0.394 nan 8.270 nan 0.000 0.431 203 E N 0.218 120.402 120.200 -0.026 0.000 2.209 203 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 203 E C 1.420 178.171 176.600 0.252 0.000 0.993 203 E CA 0.922 57.370 56.400 0.079 0.000 0.819 203 E CB -0.075 29.693 29.700 0.114 0.000 0.745 203 E HN 0.347 nan 8.360 nan 0.000 0.477 204 F N 0.164 120.239 119.950 0.209 0.000 2.765 204 F HA 0.114 4.641 4.527 -0.001 0.000 0.302 204 F C 1.817 177.772 175.800 0.258 0.000 1.111 204 F CA 0.304 58.472 58.000 0.281 0.000 1.359 204 F CB 0.223 39.343 39.000 0.199 0.000 1.097 204 F HN -0.058 nan 8.300 nan 0.000 0.577 205 Q N -0.818 119.166 119.800 0.306 0.000 2.214 205 Q HA 0.129 4.469 4.340 -0.001 0.000 0.229 205 Q C 2.120 178.219 176.000 0.165 0.000 0.835 205 Q CA -0.078 55.856 55.803 0.218 0.000 0.953 205 Q CB 0.309 29.151 28.738 0.172 0.000 1.131 205 Q HN 0.353 nan 8.270 nan 0.000 0.501 206 R N 1.671 122.275 120.500 0.173 0.000 2.159 206 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 206 R C 2.089 178.451 176.300 0.104 0.000 1.131 206 R CA 1.404 57.581 56.100 0.128 0.000 0.982 206 R CB 0.054 30.441 30.300 0.145 0.000 0.868 206 R HN 0.167 nan 8.270 nan 0.000 0.453 207 M N -0.378 119.296 119.600 0.123 0.000 2.296 207 M HA -0.101 4.379 4.480 -0.001 0.000 0.265 207 M C 1.792 178.118 176.300 0.043 0.000 1.064 207 M CA 1.452 56.794 55.300 0.070 0.000 1.109 207 M CB -0.931 31.701 32.600 0.054 0.000 1.396 207 M HN 0.128 nan 8.290 nan 0.000 0.430 208 I N 1.695 122.302 120.570 0.061 0.000 2.118 208 I HA -0.231 3.939 4.170 -0.001 0.000 0.241 208 I C 2.861 178.999 176.117 0.036 0.000 1.070 208 I CA 1.739 63.071 61.300 0.054 0.000 1.327 208 I CB -1.462 36.579 38.000 0.068 0.000 1.034 208 I HN 0.426 nan 8.210 nan 0.000 0.405 209 G N 0.183 108.996 108.800 0.022 0.000 2.459 209 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 209 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 209 G C 1.504 176.302 174.900 -0.169 0.000 1.183 209 G CA 0.895 45.961 45.100 -0.057 0.000 0.776 209 G HN 0.357 nan 8.290 nan 0.000 0.552 210 E N 0.293 120.428 120.200 -0.107 0.000 2.114 210 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 210 E C 2.464 179.014 176.600 -0.082 0.000 1.008 210 E CA 1.647 57.985 56.400 -0.104 0.000 0.810 210 E CB -0.057 29.622 29.700 -0.035 0.000 0.739 210 E HN 0.638 nan 8.360 nan 0.000 0.456 211 E N -0.817 119.360 120.200 -0.039 0.000 2.028 211 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 211 E C 2.149 178.744 176.600 -0.008 0.000 0.984 211 E CA 1.514 57.903 56.400 -0.018 0.000 0.800 211 E CB -0.058 29.642 29.700 0.000 0.000 0.758 211 E HN 0.156 nan 8.360 nan 0.000 0.448 212 T N 1.412 115.981 114.554 0.024 0.000 2.714 212 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 212 T C 1.776 176.547 174.700 0.117 0.000 1.036 212 T CA 1.870 64.022 62.100 0.087 0.000 1.148 212 T CB -0.198 68.785 68.868 0.191 0.000 0.856 212 T HN 0.107 nan 8.240 nan 0.000 0.462 213 K N 0.980 121.401 120.400 0.036 0.000 2.001 213 K HA 0.038 4.358 4.320 -0.001 0.000 0.208 213 K C 2.486 179.100 176.600 0.023 0.000 1.048 213 K CA 1.251 57.563 56.287 0.041 0.000 0.932 213 K CB -0.353 31.964 32.500 -0.304 0.000 0.715 213 K HN 0.274 nan 8.250 nan 0.000 0.437 214 A N 0.578 123.385 122.820 -0.021 0.000 2.066 214 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 214 A C 1.897 179.473 177.584 -0.014 0.000 1.157 214 A CA 1.128 53.157 52.037 -0.014 0.000 0.670 214 A CB -0.309 18.679 19.000 -0.019 0.000 0.804 214 A HN 0.471 nan 8.150 nan 0.000 0.453 215 Q N -1.326 118.462 119.800 -0.019 0.000 2.137 215 Q HA -0.008 4.332 4.340 -0.001 0.000 0.198 215 Q C 1.810 177.754 176.000 -0.093 0.000 0.960 215 Q CA 1.070 56.850 55.803 -0.039 0.000 0.847 215 Q CB -0.148 28.573 28.738 -0.028 0.000 0.915 215 Q HN 0.601 nan 8.270 nan 0.000 0.448 216 I N 0.196 120.703 120.570 -0.105 0.000 2.617 216 I HA -0.167 4.003 4.170 -0.001 0.000 0.256 216 I C 1.602 177.662 176.117 -0.095 0.000 1.167 216 I CA 0.714 61.899 61.300 -0.191 0.000 1.469 216 I CB 0.104 38.013 38.000 -0.151 0.000 1.098 216 I HN 0.133 nan 8.210 nan 0.000 0.436 217 L N 0.058 121.263 121.223 -0.030 0.000 2.156 217 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 217 L C 2.028 178.889 176.870 -0.014 0.000 1.095 217 L CA 1.782 56.617 54.840 -0.008 0.000 0.770 217 L CB -0.892 41.174 42.059 0.012 0.000 0.914 217 L HN 0.293 nan 8.230 nan 0.000 0.439 218 D N -0.996 119.391 120.400 -0.022 0.000 2.103 218 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 218 D C 2.120 178.415 176.300 -0.009 0.000 0.978 218 D CA 1.300 55.294 54.000 -0.011 0.000 0.829 218 D CB 0.230 41.025 40.800 -0.009 0.000 0.981 218 D HN 0.156 nan 8.370 nan 0.000 0.464 219 K N -0.243 120.139 120.400 -0.030 0.000 2.007 219 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 219 K C 1.899 178.509 176.600 0.016 0.000 1.047 219 K CA 0.954 57.240 56.287 -0.002 0.000 0.937 219 K CB 0.067 32.552 32.500 -0.024 0.000 0.718 219 K HN 0.133 nan 8.250 nan 0.000 0.438 220 E N -0.897 119.288 120.200 -0.025 0.000 2.364 220 E HA 0.035 4.385 4.350 -0.001 0.000 0.196 220 E C 1.083 177.688 176.600 0.008 0.000 0.990 220 E CA 0.635 57.041 56.400 0.010 0.000 0.886 220 E CB 0.927 30.623 29.700 -0.007 0.000 0.866 220 E HN 0.509 nan 8.360 nan 0.000 0.493 221 G N 2.544 111.343 108.800 -0.002 0.000 2.148 221 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.254 221 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.254 221 G C 0.274 175.179 174.900 0.009 0.000 0.981 221 G CA 0.703 45.807 45.100 0.007 0.000 0.670 221 G HN 0.362 nan 8.290 nan 0.000 0.528 222 R N -1.848 118.655 120.500 0.005 0.000 2.629 222 R HA 0.704 5.043 4.340 -0.001 0.000 0.266 222 R C -0.721 175.583 176.300 0.007 0.000 1.051 222 R CA -1.311 54.795 56.100 0.010 0.000 0.895 222 R CB 0.584 30.889 30.300 0.007 0.000 1.246 222 R HN 0.116 nan 8.270 nan 0.000 0.459 223 L N 2.951 124.185 121.223 0.019 0.000 2.483 223 L HA 0.272 4.612 4.340 -0.001 0.000 0.275 223 L C -1.647 175.187 176.870 -0.059 0.000 1.220 223 L CA -1.563 53.287 54.840 0.017 0.000 0.833 223 L CB -0.359 41.726 42.059 0.043 0.000 1.102 223 L HN 0.681 nan 8.230 nan 0.000 0.490 224 P HA 0.036 nan 4.420 nan 0.000 0.271 224 P C -0.410 176.796 177.300 -0.157 0.000 1.244 224 P CA -0.206 62.802 63.100 -0.153 0.000 0.793 224 P CB 0.981 32.547 31.700 -0.224 0.000 0.984 225 D N -0.655 119.680 120.400 -0.109 0.000 2.320 225 D HA 0.160 4.800 4.640 -0.001 0.000 0.228 225 D C 0.569 176.794 176.300 -0.126 0.000 0.978 225 D CA 0.965 54.907 54.000 -0.096 0.000 0.905 225 D CB -0.076 40.692 40.800 -0.053 0.000 1.051 225 D HN 0.464 nan 8.370 nan 0.000 0.471 226 A N 0.499 123.253 122.820 -0.110 0.000 2.401 226 A HA 0.595 4.914 4.320 -0.001 0.000 0.310 226 A C -0.744 176.773 177.584 -0.112 0.000 1.075 226 A CA -0.662 51.305 52.037 -0.118 0.000 0.746 226 A CB 1.843 20.804 19.000 -0.064 0.000 1.277 226 A HN 0.006 nan 8.150 nan 0.000 0.425 227 V N 1.281 121.131 119.914 -0.107 0.000 2.378 227 V HA 0.664 4.784 4.120 -0.001 0.000 0.288 227 V C -0.242 175.916 176.094 0.108 0.000 1.016 227 V CA -0.696 61.602 62.300 -0.003 0.000 0.840 227 V CB 0.494 32.319 31.823 0.004 0.000 0.994 227 V HN 0.649 nan 8.190 nan 0.000 0.431 228 I N 3.339 123.967 120.570 0.096 0.000 2.834 228 I HA 0.913 5.082 4.170 -0.001 0.000 0.305 228 I C 0.483 176.660 176.117 0.101 0.000 1.008 228 I CA -0.379 60.985 61.300 0.107 0.000 1.273 228 I CB 1.506 39.569 38.000 0.105 0.000 1.432 228 I HN 1.037 nan 8.210 nan 0.000 0.557 229 A N 2.402 125.251 122.820 0.048 0.000 2.573 229 A HA 0.430 4.749 4.320 -0.001 0.000 0.312 229 A C -0.474 177.064 177.584 -0.076 0.000 1.041 229 A CA -0.824 51.184 52.037 -0.048 0.000 0.880 229 A CB 0.016 18.904 19.000 -0.187 0.000 1.249 229 A HN 0.926 nan 8.150 nan 0.000 0.385 230 C N 0.534 119.792 119.300 -0.071 0.000 2.563 230 C HA 0.823 5.283 4.460 -0.001 0.000 0.358 230 C C 0.428 175.348 174.990 -0.116 0.000 1.336 230 C CA -0.474 58.505 59.018 -0.066 0.000 2.454 230 C CB 0.504 28.217 27.740 -0.045 0.000 2.448 230 C HN 1.045 nan 8.230 nan 0.000 0.670 231 V N 2.564 122.430 119.914 -0.081 0.000 2.454 231 V HA 0.424 4.544 4.120 -0.001 0.000 0.267 231 V C 1.031 177.109 176.094 -0.026 0.000 0.993 231 V CA 0.665 62.919 62.300 -0.075 0.000 0.836 231 V CB 0.382 32.165 31.823 -0.067 0.000 1.055 231 V HN 1.285 nan 8.190 nan 0.000 0.452 232 G N 2.842 111.624 108.800 -0.031 0.000 2.496 232 G HA2 0.142 4.101 3.960 -0.001 0.000 0.214 232 G HA3 0.142 4.101 3.960 -0.001 0.000 0.214 232 G C 1.158 176.136 174.900 0.130 0.000 1.234 232 G CA 1.133 46.241 45.100 0.013 0.000 0.807 232 G HN 0.844 nan 8.290 nan 0.000 0.543 233 G N -2.127 106.715 108.800 0.069 0.000 3.443 233 G HA2 0.446 4.406 3.960 -0.001 0.000 0.252 233 G HA3 0.446 4.406 3.960 -0.001 0.000 0.252 233 G C 0.871 175.844 174.900 0.122 0.000 1.015 233 G CA 0.917 46.106 45.100 0.149 0.000 0.891 233 G HN 1.625 nan 8.290 nan 0.000 0.510 234 G N 0.464 109.322 108.800 0.095 0.000 2.231 234 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.206 234 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.206 234 G C 1.663 176.641 174.900 0.129 0.000 0.996 234 G CA 1.035 46.275 45.100 0.235 0.000 0.645 234 G HN 1.235 nan 8.290 nan 0.000 0.498 235 S N 1.458 117.171 115.700 0.023 0.000 2.355 235 S HA -0.137 4.332 4.470 -0.001 0.000 0.222 235 S C 2.048 176.649 174.600 0.001 0.000 1.031 235 S CA 1.909 60.126 58.200 0.028 0.000 0.993 235 S CB -0.544 62.702 63.200 0.077 0.000 0.859 235 S HN 1.089 nan 8.310 nan 0.000 0.453 236 N N 3.462 122.089 118.700 -0.122 0.000 2.069 236 N HA -0.073 4.666 4.740 -0.001 0.000 0.191 236 N C 1.769 177.129 175.510 -0.250 0.000 1.031 236 N CA 2.059 54.931 53.050 -0.297 0.000 0.852 236 N CB -0.968 37.071 38.487 -0.747 0.000 1.018 236 N HN 0.500 nan 8.380 nan 0.000 0.423 237 A N 0.464 123.110 122.820 -0.290 0.000 1.858 237 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 237 A C 2.328 179.532 177.584 -0.634 0.000 1.190 237 A CA 1.574 53.269 52.037 -0.570 0.000 0.617 237 A CB -1.027 17.635 19.000 -0.563 0.000 0.827 237 A HN 0.396 nan 8.150 nan 0.000 0.443 238 I N 0.089 120.560 120.570 -0.164 0.000 2.756 238 I HA -0.051 4.119 4.170 -0.001 0.000 0.262 238 I C 2.168 178.272 176.117 -0.022 0.000 1.225 238 I CA 1.082 62.344 61.300 -0.064 0.000 1.472 238 I CB -0.355 37.560 38.000 -0.142 0.000 1.094 238 I HN 0.244 nan 8.210 nan 0.000 0.454 239 G N -0.034 108.742 108.800 -0.040 0.000 2.394 239 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.215 239 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.215 239 G C 1.567 176.489 174.900 0.036 0.000 1.165 239 G CA 0.918 46.033 45.100 0.025 0.000 0.784 239 G HN 0.348 nan 8.290 nan 0.000 0.535 240 M N 0.007 119.598 119.600 -0.014 0.000 2.098 240 M HA 0.202 4.681 4.480 -0.001 0.000 0.262 240 M C 2.113 178.600 176.300 0.311 0.000 1.072 240 M CA 1.015 56.379 55.300 0.107 0.000 1.133 240 M CB -0.532 32.098 32.600 0.050 0.000 1.344 240 M HN 0.118 nan 8.290 nan 0.000 0.414 241 F N 0.711 120.768 119.950 0.178 0.000 2.069 241 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 241 F C 2.588 178.488 175.800 0.167 0.000 1.113 241 F CA 0.916 59.035 58.000 0.199 0.000 1.214 241 F CB -2.092 37.007 39.000 0.164 0.000 0.978 241 F HN 0.292 nan 8.300 nan 0.000 0.474 242 A N 0.081 123.078 122.820 0.294 0.000 1.942 242 A HA -0.377 3.943 4.320 -0.001 0.000 0.227 242 A C 1.900 179.549 177.584 0.108 0.000 1.445 242 A CA 2.787 54.924 52.037 0.167 0.000 0.704 242 A CB -1.451 17.612 19.000 0.106 0.000 0.841 242 A HN 0.399 nan 8.150 nan 0.000 0.495 243 D N -3.079 117.328 120.400 0.011 0.000 2.349 243 D HA 0.168 4.807 4.640 -0.001 0.000 0.215 243 D C 1.029 177.231 176.300 -0.162 0.000 1.016 243 D CA 0.316 54.246 54.000 -0.116 0.000 0.870 243 D CB -0.022 40.628 40.800 -0.250 0.000 0.917 243 D HN 0.413 nan 8.370 nan 0.000 0.524 244 F N -0.351 119.652 119.950 0.087 0.000 2.678 244 F HA 0.310 4.837 4.527 -0.001 0.000 0.291 244 F C 1.869 177.692 175.800 0.038 0.000 1.123 244 F CA -0.249 57.786 58.000 0.058 0.000 1.395 244 F CB -0.169 38.868 39.000 0.062 0.000 1.121 244 F HN -0.061 nan 8.300 nan 0.000 0.592 245 I N 0.542 121.248 120.570 0.228 0.000 2.229 245 I HA -0.401 3.769 4.170 -0.001 0.000 0.250 245 I C 1.066 177.248 176.117 0.107 0.000 1.096 245 I CA 1.614 62.995 61.300 0.135 0.000 1.358 245 I CB -0.265 37.819 38.000 0.141 0.000 1.047 245 I HN 0.103 nan 8.210 nan 0.000 0.422 246 N N 0.316 119.082 118.700 0.111 0.000 2.314 246 N HA 0.012 4.751 4.740 -0.001 0.000 0.200 246 N C -0.709 174.854 175.510 0.088 0.000 1.135 246 N CA 0.377 53.479 53.050 0.088 0.000 0.835 246 N CB 0.128 38.662 38.487 0.078 0.000 0.989 246 N HN 0.171 nan 8.380 nan 0.000 0.478 247 D N -0.456 120.012 120.400 0.114 0.000 2.485 247 D HA 0.081 4.721 4.640 -0.001 0.000 0.256 247 D C 0.844 177.180 176.300 0.061 0.000 1.141 247 D CA 0.029 54.094 54.000 0.109 0.000 0.942 247 D CB 0.846 41.764 40.800 0.197 0.000 1.003 247 D HN 0.222 nan 8.370 nan 0.000 0.507 248 T N -1.805 112.772 114.554 0.038 0.000 2.822 248 T HA -0.213 4.137 4.350 -0.001 0.000 0.270 248 T C 1.913 176.606 174.700 -0.010 0.000 1.064 248 T CA 1.134 63.241 62.100 0.011 0.000 1.131 248 T CB -0.139 68.737 68.868 0.013 0.000 0.858 248 T HN 0.216 nan 8.240 nan 0.000 0.483 249 S N 0.919 116.616 115.700 -0.005 0.000 2.442 249 S HA 0.057 4.527 4.470 -0.001 0.000 0.236 249 S C 0.850 175.416 174.600 -0.056 0.000 1.007 249 S CA 0.086 58.273 58.200 -0.023 0.000 0.965 249 S CB -0.645 62.549 63.200 -0.010 0.000 0.773 249 S HN 0.458 nan 8.310 nan 0.000 0.504 250 V N 2.269 122.138 119.914 -0.074 0.000 2.407 250 V HA 0.642 4.761 4.120 -0.001 0.000 0.278 250 V C 0.956 176.949 176.094 -0.169 0.000 1.037 250 V CA -0.631 61.575 62.300 -0.158 0.000 0.900 250 V CB 0.769 32.444 31.823 -0.247 0.000 0.983 250 V HN 0.366 nan 8.190 nan 0.000 0.459 251 G N 4.259 112.951 108.800 -0.181 0.000 2.537 251 G HA2 0.638 4.597 3.960 -0.001 0.000 0.273 251 G HA3 0.638 4.597 3.960 -0.001 0.000 0.273 251 G C -0.850 173.890 174.900 -0.267 0.000 1.189 251 G CA -0.588 44.397 45.100 -0.192 0.000 0.881 251 G HN 0.626 nan 8.290 nan 0.000 0.535 252 L N 0.785 121.785 121.223 -0.371 0.000 2.457 252 L HA 0.371 4.711 4.340 -0.001 0.000 0.266 252 L C -1.114 175.415 176.870 -0.568 0.000 0.979 252 L CA -0.520 53.945 54.840 -0.624 0.000 0.857 252 L CB 1.750 43.054 42.059 -1.258 0.000 1.213 252 L HN 0.251 nan 8.230 nan 0.000 0.418 253 I N 2.074 122.479 120.570 -0.275 0.000 2.412 253 I HA 0.659 4.829 4.170 -0.001 0.000 0.296 253 I C 0.689 176.718 176.117 -0.148 0.000 0.987 253 I CA -0.113 61.018 61.300 -0.282 0.000 1.180 253 I CB 1.990 39.891 38.000 -0.164 0.000 1.340 253 I HN 0.508 nan 8.210 nan 0.000 0.455 254 G N 5.182 113.772 108.800 -0.350 0.000 2.478 254 G HA2 0.616 4.576 3.960 -0.001 0.000 0.317 254 G HA3 0.616 4.576 3.960 -0.001 0.000 0.317 254 G C -0.970 173.859 174.900 -0.119 0.000 1.259 254 G CA -0.468 44.537 45.100 -0.158 0.000 0.933 254 G HN 0.352 nan 8.290 nan 0.000 0.478 255 V N 1.906 121.786 119.914 -0.056 0.000 2.567 255 V HA 0.432 4.552 4.120 -0.001 0.000 0.289 255 V C 0.197 176.307 176.094 0.027 0.000 1.049 255 V CA -0.464 61.819 62.300 -0.028 0.000 0.969 255 V CB 1.615 33.452 31.823 0.023 0.000 0.995 255 V HN 0.831 nan 8.190 nan 0.000 0.471 256 E N 4.941 125.170 120.200 0.048 0.000 2.256 256 E HA 0.460 4.810 4.350 -0.001 0.000 0.267 256 E C -2.654 174.004 176.600 0.097 0.000 0.892 256 E CA -2.413 54.017 56.400 0.050 0.000 0.775 256 E CB 2.413 32.136 29.700 0.038 0.000 1.207 256 E HN 0.426 nan 8.360 nan 0.000 0.420 257 P HA 0.026 nan 4.420 nan 0.000 0.268 257 P C 0.384 177.806 177.300 0.203 0.000 1.282 257 P CA 0.243 63.422 63.100 0.132 0.000 0.880 257 P CB 0.704 32.404 31.700 0.000 0.000 0.971 258 G N 3.187 112.118 108.800 0.219 0.000 2.471 258 G HA2 0.093 4.053 3.960 -0.001 0.000 0.219 258 G HA3 0.093 4.053 3.960 -0.001 0.000 0.219 258 G C 0.949 175.997 174.900 0.247 0.000 1.125 258 G CA 0.643 45.849 45.100 0.177 0.000 0.775 258 G HN 0.798 nan 8.290 nan 0.000 0.548 259 G N -0.011 108.964 108.800 0.292 0.000 2.528 259 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.262 259 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.262 259 G C 0.636 175.773 174.900 0.395 0.000 1.200 259 G CA 0.490 45.814 45.100 0.373 0.000 0.951 259 G HN 0.523 nan 8.290 nan 0.000 0.566 260 H N 1.470 120.733 119.070 0.321 0.000 2.546 260 H HA 0.368 4.924 4.556 -0.001 0.000 0.277 260 H C 1.421 176.814 175.328 0.108 0.000 1.004 260 H CA 0.628 56.773 56.048 0.162 0.000 1.231 260 H CB 0.093 29.878 29.762 0.039 0.000 1.382 260 H HN 1.362 nan 8.280 nan 0.000 0.580 261 G N -0.719 108.220 108.800 0.232 0.000 2.301 261 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.290 261 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.290 261 G C -0.103 174.849 174.900 0.086 0.000 1.669 261 G CA -0.801 44.376 45.100 0.128 0.000 0.945 261 G HN 0.004 nan 8.290 nan 0.000 0.710 262 I N 0.769 121.323 120.570 -0.027 0.000 2.163 262 I HA -0.102 4.068 4.170 -0.001 0.000 0.243 262 I C 2.452 178.527 176.117 -0.071 0.000 1.085 262 I CA 2.018 63.200 61.300 -0.197 0.000 1.347 262 I CB -0.123 37.728 38.000 -0.248 0.000 1.044 262 I HN 0.712 nan 8.210 nan 0.000 0.408 263 E N -0.078 120.100 120.200 -0.037 0.000 2.533 263 E HA -0.125 4.225 4.350 -0.001 0.000 0.201 263 E C 1.462 178.087 176.600 0.042 0.000 1.097 263 E CA 1.150 57.546 56.400 -0.006 0.000 0.887 263 E CB -1.098 28.594 29.700 -0.013 0.000 0.855 263 E HN 0.623 nan 8.360 nan 0.000 0.540 264 T N -5.061 109.547 114.554 0.091 0.000 3.040 264 T HA 0.466 4.815 4.350 -0.001 0.000 0.266 264 T C 1.646 176.416 174.700 0.116 0.000 1.005 264 T CA 0.072 62.228 62.100 0.094 0.000 0.906 264 T CB 0.438 69.373 68.868 0.110 0.000 1.082 264 T HN 0.278 nan 8.240 nan 0.000 0.531 265 G N 2.307 111.241 108.800 0.223 0.000 2.609 265 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.235 265 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.235 265 G C 0.082 175.013 174.900 0.051 0.000 1.177 265 G CA 0.215 45.419 45.100 0.173 0.000 0.707 265 G HN 0.648 nan 8.290 nan 0.000 0.513 266 E N 2.106 122.316 120.200 0.017 0.000 1.795 266 E HA 0.456 4.805 4.350 -0.001 0.000 0.261 266 E C 0.330 177.031 176.600 0.169 0.000 1.238 266 E CA 0.485 56.825 56.400 -0.099 0.000 1.001 266 E CB -0.201 29.191 29.700 -0.514 0.000 1.065 266 E HN 0.909 nan 8.360 nan 0.000 0.418 267 H N -1.338 117.834 119.070 0.171 0.000 2.967 267 H HA 0.549 5.105 4.556 -0.001 0.000 0.318 267 H C -0.402 175.002 175.328 0.127 0.000 1.375 267 H CA -1.238 54.923 56.048 0.188 0.000 1.132 267 H CB 0.995 30.850 29.762 0.155 0.000 1.848 267 H HN 0.169 nan 8.280 nan 0.000 0.524 268 G N -0.402 108.550 108.800 0.253 0.000 4.876 268 G HA2 0.558 4.518 3.960 -0.001 0.000 0.304 268 G HA3 0.558 4.518 3.960 -0.001 0.000 0.304 268 G C -0.475 174.532 174.900 0.179 0.000 1.396 268 G CA -0.130 45.039 45.100 0.115 0.000 0.978 268 G HN 0.913 nan 8.290 nan 0.000 0.565 269 A N 1.542 124.581 122.820 0.365 0.000 3.154 269 A HA 0.638 4.958 4.320 -0.001 0.000 0.310 269 A C -1.184 176.456 177.584 0.092 0.000 1.093 269 A CA -1.095 51.054 52.037 0.187 0.000 1.006 269 A CB 0.783 19.861 19.000 0.131 0.000 1.084 269 A HN 0.264 nan 8.150 nan 0.000 0.549 270 P HA -0.214 nan 4.420 nan 0.000 0.215 270 P C 1.663 178.939 177.300 -0.041 0.000 1.157 270 P CA 0.712 63.815 63.100 0.005 0.000 0.874 270 P CB 0.139 31.811 31.700 -0.047 0.000 0.790 271 L N -1.418 119.741 121.223 -0.107 0.000 2.081 271 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 271 L C 2.005 178.775 176.870 -0.166 0.000 1.080 271 L CA 1.824 56.559 54.840 -0.174 0.000 0.754 271 L CB -0.188 41.691 42.059 -0.301 0.000 0.893 271 L HN -0.137 nan 8.230 nan 0.000 0.433 272 K N -1.716 118.541 120.400 -0.239 0.000 2.335 272 K HA 0.147 4.467 4.320 -0.001 0.000 0.195 272 K C 0.298 176.728 176.600 -0.284 0.000 1.058 272 K CA 0.554 56.636 56.287 -0.342 0.000 0.988 272 K CB 0.361 32.489 32.500 -0.619 0.000 0.880 272 K HN 0.369 nan 8.250 nan 0.000 0.513 273 H N -0.657 118.444 119.070 0.051 0.000 2.674 273 H HA 0.466 5.022 4.556 -0.001 0.000 0.235 273 H C -0.059 175.336 175.328 0.112 0.000 1.330 273 H CA -0.370 55.721 56.048 0.073 0.000 1.052 273 H CB 0.608 30.396 29.762 0.044 0.000 1.954 273 H HN 0.060 nan 8.280 nan 0.000 0.566 274 G N 0.951 109.838 108.800 0.145 0.000 2.766 274 G HA2 0.452 4.412 3.960 -0.001 0.000 0.297 274 G HA3 0.452 4.412 3.960 -0.001 0.000 0.297 274 G C -0.619 174.319 174.900 0.064 0.000 1.431 274 G CA -1.130 44.028 45.100 0.096 0.000 1.042 274 G HN 0.236 nan 8.290 nan 0.000 0.542 275 R N 0.631 121.163 120.500 0.053 0.000 2.596 275 R HA 0.751 5.091 4.340 -0.001 0.000 0.267 275 R C -0.019 176.313 176.300 0.053 0.000 1.026 275 R CA -0.801 55.332 56.100 0.055 0.000 1.087 275 R CB 1.006 31.332 30.300 0.044 0.000 1.132 275 R HN 0.232 nan 8.270 nan 0.000 0.531 276 V N 0.381 120.344 119.914 0.082 0.000 3.032 276 V HA 0.328 4.448 4.120 -0.001 0.000 0.307 276 V C 0.990 177.106 176.094 0.037 0.000 1.097 276 V CA 1.170 63.532 62.300 0.103 0.000 1.191 276 V CB 0.726 32.633 31.823 0.141 0.000 0.964 276 V HN 1.018 nan 8.190 nan 0.000 0.494 277 G N 2.622 111.439 108.800 0.027 0.000 2.548 277 G HA2 0.627 4.587 3.960 -0.001 0.000 0.301 277 G HA3 0.627 4.587 3.960 -0.001 0.000 0.301 277 G C -1.713 173.141 174.900 -0.075 0.000 1.349 277 G CA -0.833 44.238 45.100 -0.048 0.000 0.792 277 G HN 0.558 nan 8.290 nan 0.000 0.481 278 I N 0.786 121.264 120.570 -0.153 0.000 2.410 278 I HA 0.546 4.715 4.170 -0.001 0.000 0.286 278 I C -1.460 174.594 176.117 -0.104 0.000 1.009 278 I CA -0.666 60.517 61.300 -0.196 0.000 1.111 278 I CB 1.832 39.597 38.000 -0.391 0.000 1.262 278 I HN 0.432 nan 8.210 nan 0.000 0.443 279 Y N 5.743 125.932 120.300 -0.185 0.000 2.641 279 Y HA 0.322 4.872 4.550 -0.001 0.000 0.333 279 Y C -0.384 175.410 175.900 -0.177 0.000 1.174 279 Y CA -1.979 55.899 58.100 -0.369 0.000 1.057 279 Y CB 1.396 39.426 38.460 -0.715 0.000 1.322 279 Y HN 0.492 nan 8.280 nan 0.000 0.457 280 F N 1.414 121.402 119.950 0.064 0.000 3.048 280 F HA -0.102 4.425 4.527 -0.001 0.000 0.269 280 F C 1.418 177.295 175.800 0.128 0.000 0.960 280 F CA 1.437 59.434 58.000 -0.005 0.000 0.909 280 F CB -1.754 37.238 39.000 -0.013 0.000 0.837 280 F HN 0.896 nan 8.300 nan 0.000 0.768 281 G N -0.542 108.416 108.800 0.262 0.000 2.166 281 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 281 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 281 G C 0.167 175.272 174.900 0.341 0.000 0.986 281 G CA 0.643 45.917 45.100 0.291 0.000 0.683 281 G HN 0.994 nan 8.290 nan 0.000 0.527 282 M N -2.221 117.571 119.600 0.320 0.000 2.593 282 M HA 0.805 5.285 4.480 -0.001 0.000 0.290 282 M C -0.608 175.813 176.300 0.201 0.000 1.244 282 M CA -1.300 54.187 55.300 0.311 0.000 0.857 282 M CB 1.959 34.734 32.600 0.292 0.000 1.738 282 M HN -0.019 nan 8.290 nan 0.000 0.461 283 K N 1.746 122.279 120.400 0.222 0.000 2.292 283 K HA 0.818 5.137 4.320 -0.001 0.000 0.270 283 K C -1.625 175.182 176.600 0.344 0.000 1.062 283 K CA -0.041 56.336 56.287 0.151 0.000 0.916 283 K CB 0.993 33.591 32.500 0.164 0.000 1.166 283 K HN 0.876 nan 8.250 nan 0.000 0.458 284 A N 4.483 127.485 122.820 0.304 0.000 2.601 284 A HA 0.556 4.876 4.320 -0.001 0.000 0.291 284 A C -2.936 174.767 177.584 0.198 0.000 1.075 284 A CA -1.455 50.786 52.037 0.341 0.000 0.671 284 A CB 1.056 20.196 19.000 0.234 0.000 1.277 284 A HN 0.543 nan 8.150 nan 0.000 0.417 285 P HA 0.352 nan 4.420 nan 0.000 0.266 285 P C -0.501 176.818 177.300 0.032 0.000 1.195 285 P CA 0.634 63.772 63.100 0.063 0.000 0.768 285 P CB 0.327 32.023 31.700 -0.006 0.000 0.838 286 M N 0.017 119.633 119.600 0.026 0.000 2.773 286 M HA 0.501 4.980 4.480 -0.001 0.000 0.270 286 M C -1.082 175.217 176.300 -0.001 0.000 1.238 286 M CA -1.096 54.208 55.300 0.007 0.000 0.832 286 M CB 1.877 34.507 32.600 0.050 0.000 1.672 286 M HN -0.053 nan 8.290 nan 0.000 0.480 287 M N 2.760 122.351 119.600 -0.014 0.000 2.094 287 M HA 0.351 4.830 4.480 -0.001 0.000 0.348 287 M C -1.008 175.284 176.300 -0.013 0.000 1.267 287 M CA -0.033 55.254 55.300 -0.021 0.000 1.125 287 M CB 0.825 33.392 32.600 -0.055 0.000 1.527 287 M HN 0.688 nan 8.290 nan 0.000 0.447 288 Q N 1.770 121.557 119.800 -0.022 0.000 2.495 288 Q HA 0.660 5.000 4.340 -0.001 0.000 0.287 288 Q C -0.525 175.456 176.000 -0.032 0.000 1.078 288 Q CA -1.132 54.648 55.803 -0.039 0.000 0.793 288 Q CB 1.379 30.076 28.738 -0.069 0.000 1.459 288 Q HN 0.578 nan 8.270 nan 0.000 0.422 289 T N -2.118 112.414 114.554 -0.037 0.000 2.732 289 T HA 0.426 4.776 4.350 -0.001 0.000 0.287 289 T C 1.182 175.865 174.700 -0.028 0.000 0.993 289 T CA -0.061 62.022 62.100 -0.028 0.000 0.966 289 T CB 0.661 69.512 68.868 -0.028 0.000 1.047 289 T HN 0.772 nan 8.240 nan 0.000 0.527 290 A N 0.579 123.387 122.820 -0.020 0.000 2.125 290 A HA 0.041 4.361 4.320 -0.001 0.000 0.219 290 A C 1.221 178.789 177.584 -0.027 0.000 1.156 290 A CA 1.210 53.236 52.037 -0.019 0.000 0.671 290 A CB -0.862 18.131 19.000 -0.012 0.000 0.794 290 A HN 0.929 nan 8.150 nan 0.000 0.459 291 D N -2.785 117.594 120.400 -0.035 0.000 3.008 291 D HA 0.383 5.023 4.640 -0.001 0.000 0.312 291 D C 0.892 177.154 176.300 -0.064 0.000 1.361 291 D CA 0.021 53.995 54.000 -0.043 0.000 0.858 291 D CB -0.622 40.157 40.800 -0.035 0.000 1.098 291 D HN 0.459 nan 8.370 nan 0.000 0.482 292 G N 0.472 109.227 108.800 -0.076 0.000 2.196 292 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.268 292 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.268 292 G C 0.123 174.931 174.900 -0.153 0.000 0.975 292 G CA 0.059 45.089 45.100 -0.116 0.000 0.648 292 G HN 0.426 nan 8.290 nan 0.000 0.538 293 Q N 0.090 119.821 119.800 -0.116 0.000 2.323 293 Q HA 0.473 4.812 4.340 -0.001 0.000 0.257 293 Q C 0.674 176.606 176.000 -0.114 0.000 1.022 293 Q CA -0.303 55.426 55.803 -0.123 0.000 0.919 293 Q CB 0.815 29.511 28.738 -0.070 0.000 1.220 293 Q HN 0.426 nan 8.270 nan 0.000 0.427 294 I N 3.012 123.483 120.570 -0.165 0.000 2.683 294 I HA -0.139 4.030 4.170 -0.001 0.000 0.286 294 I C 1.114 177.247 176.117 0.026 0.000 1.175 294 I CA 0.632 61.893 61.300 -0.065 0.000 1.429 294 I CB 0.286 38.271 38.000 -0.026 0.000 1.371 294 I HN 0.496 nan 8.210 nan 0.000 0.569 295 E N 5.159 125.375 120.200 0.027 0.000 2.249 295 E HA 0.529 4.878 4.350 -0.001 0.000 0.263 295 E C -1.083 175.544 176.600 0.045 0.000 0.950 295 E CA -1.012 55.407 56.400 0.031 0.000 0.827 295 E CB 0.968 30.668 29.700 -0.001 0.000 1.220 295 E HN 0.459 nan 8.360 nan 0.000 0.411 296 E N 1.097 121.324 120.200 0.045 0.000 2.360 296 E HA 0.089 4.438 4.350 -0.001 0.000 0.269 296 E C 0.003 176.613 176.600 0.016 0.000 1.022 296 E CA -0.202 56.227 56.400 0.049 0.000 0.887 296 E CB 0.992 30.729 29.700 0.061 0.000 0.990 296 E HN 0.604 nan 8.360 nan 0.000 0.426 297 S N 2.920 118.625 115.700 0.008 0.000 2.298 297 S HA 0.298 4.768 4.470 -0.001 0.000 0.245 297 S C -0.470 174.181 174.600 0.085 0.000 1.230 297 S CA -0.282 57.910 58.200 -0.013 0.000 1.009 297 S CB 0.229 63.408 63.200 -0.035 0.000 1.019 297 S HN 0.634 nan 8.310 nan 0.000 0.459 298 Y N -0.953 119.312 120.300 -0.058 0.000 2.598 298 Y HA 0.486 5.035 4.550 -0.001 0.000 0.333 298 Y C -1.047 174.839 175.900 -0.023 0.000 1.196 298 Y CA -0.001 58.066 58.100 -0.054 0.000 1.145 298 Y CB 0.757 39.154 38.460 -0.105 0.000 1.349 298 Y HN 1.031 nan 8.280 nan 0.000 0.469 299 S N 4.322 119.477 115.700 -0.908 0.000 2.597 299 S HA 0.331 4.801 4.470 -0.001 0.000 0.274 299 S C -0.364 173.818 174.600 -0.697 0.000 1.132 299 S CA -0.167 57.646 58.200 -0.645 0.000 0.835 299 S CB 1.111 64.158 63.200 -0.254 0.000 1.092 299 S HN 0.955 nan 8.310 nan 0.000 0.457 300 I N 2.916 123.281 120.570 -0.342 0.000 2.361 300 I HA 0.103 4.273 4.170 -0.001 0.000 0.251 300 I C 0.666 176.720 176.117 -0.105 0.000 1.133 300 I CA 1.552 62.763 61.300 -0.149 0.000 1.413 300 I CB -0.107 37.914 38.000 0.036 0.000 1.073 300 I HN 0.533 nan 8.210 nan 0.000 0.424 301 S N 1.468 117.111 115.700 -0.096 0.000 2.416 301 S HA 0.467 4.937 4.470 -0.001 0.000 0.287 301 S C 1.347 175.876 174.600 -0.119 0.000 1.139 301 S CA -0.020 58.129 58.200 -0.085 0.000 1.058 301 S CB 1.226 64.357 63.200 -0.114 0.000 0.967 301 S HN 0.456 nan 8.310 nan 0.000 0.495 302 A N 3.944 126.715 122.820 -0.082 0.000 1.892 302 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 302 A C 2.059 179.611 177.584 -0.053 0.000 1.188 302 A CA 1.756 53.754 52.037 -0.066 0.000 0.631 302 A CB -1.116 17.865 19.000 -0.033 0.000 0.822 302 A HN 0.849 nan 8.150 nan 0.000 0.447 303 G N -1.964 106.810 108.800 -0.043 0.000 3.061 303 G HA2 0.271 4.231 3.960 -0.001 0.000 0.208 303 G HA3 0.271 4.231 3.960 -0.001 0.000 0.208 303 G C 0.841 175.708 174.900 -0.055 0.000 1.175 303 G CA 0.546 45.622 45.100 -0.040 0.000 0.812 303 G HN 0.357 nan 8.290 nan 0.000 0.523 304 L N 0.009 121.185 121.223 -0.078 0.000 2.781 304 L HA 0.297 4.636 4.340 -0.001 0.000 0.245 304 L C -0.175 176.670 176.870 -0.041 0.000 1.118 304 L CA 0.071 54.856 54.840 -0.092 0.000 0.918 304 L CB 0.744 42.675 42.059 -0.214 0.000 1.246 304 L HN 0.191 nan 8.230 nan 0.000 0.526 305 D N -0.257 120.121 120.400 -0.036 0.000 2.380 305 D HA 0.395 5.034 4.640 -0.001 0.000 0.230 305 D C -0.596 175.764 176.300 0.100 0.000 1.154 305 D CA -0.140 53.860 54.000 -0.000 0.000 0.859 305 D CB 0.493 41.260 40.800 -0.055 0.000 1.045 305 D HN -0.011 nan 8.370 nan 0.000 0.495 306 F N 2.826 122.734 119.950 -0.070 0.000 2.588 306 F HA 0.444 4.971 4.527 -0.001 0.000 0.314 306 F C -2.556 173.225 175.800 -0.032 0.000 1.134 306 F CA -2.633 55.316 58.000 -0.084 0.000 0.961 306 F CB 2.496 41.415 39.000 -0.136 0.000 1.239 306 F HN 0.061 nan 8.300 nan 0.000 0.448 307 P HA 0.235 nan 4.420 nan 0.000 0.249 307 P C -0.874 176.148 177.300 -0.463 0.000 1.544 307 P CA 0.382 63.261 63.100 -0.368 0.000 0.932 307 P CB 0.304 31.949 31.700 -0.092 0.000 1.524 308 S N -1.818 113.358 115.700 -0.874 0.000 3.003 308 S HA 0.601 5.071 4.470 -0.001 0.000 0.313 308 S C -0.932 173.521 174.600 -0.245 0.000 1.230 308 S CA -0.578 57.384 58.200 -0.397 0.000 0.977 308 S CB 1.567 64.668 63.200 -0.165 0.000 1.340 308 S HN -0.019 nan 8.310 nan 0.000 0.608 309 V N -0.205 119.722 119.914 0.022 0.000 3.242 309 V HA 0.711 4.831 4.120 -0.001 0.000 0.298 309 V C -0.563 175.631 176.094 0.167 0.000 1.352 309 V CA -0.200 62.178 62.300 0.129 0.000 1.052 309 V CB 1.754 33.568 31.823 -0.015 0.000 1.101 309 V HN 1.264 nan 8.190 nan 0.000 0.446 310 G N 3.561 112.469 108.800 0.179 0.000 2.343 310 G HA2 0.375 4.335 3.960 -0.001 0.000 0.254 310 G HA3 0.375 4.335 3.960 -0.001 0.000 0.254 310 G C -1.197 173.718 174.900 0.026 0.000 1.277 310 G CA -0.184 44.975 45.100 0.098 0.000 0.909 310 G HN 0.668 nan 8.290 nan 0.000 0.502 311 P HA -0.355 nan 4.420 nan 0.000 0.230 311 P C 1.408 178.751 177.300 0.071 0.000 1.150 311 P CA 1.739 64.956 63.100 0.194 0.000 0.933 311 P CB 0.204 32.163 31.700 0.431 0.000 0.785 312 Q N -2.323 117.325 119.800 -0.253 0.000 2.245 312 Q HA -0.160 4.179 4.340 -0.001 0.000 0.201 312 Q C 2.313 178.219 176.000 -0.156 0.000 0.955 312 Q CA 0.789 56.318 55.803 -0.456 0.000 0.870 312 Q CB -0.159 27.951 28.738 -1.046 0.000 0.945 312 Q HN 0.383 nan 8.270 nan 0.000 0.461 313 H N -0.412 118.594 119.070 -0.107 0.000 2.357 313 H HA -0.006 4.549 4.556 -0.001 0.000 0.301 313 H C 1.941 177.053 175.328 -0.360 0.000 1.082 313 H CA 1.369 57.343 56.048 -0.124 0.000 1.342 313 H CB -0.255 29.411 29.762 -0.159 0.000 1.389 313 H HN 0.388 nan 8.280 nan 0.000 0.511 314 A N 0.579 123.189 122.820 -0.351 0.000 1.978 314 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 314 A C 2.288 179.487 177.584 -0.642 0.000 1.170 314 A CA 1.738 53.340 52.037 -0.724 0.000 0.636 314 A CB -0.903 17.298 19.000 -1.332 0.000 0.810 314 A HN 0.511 nan 8.150 nan 0.000 0.448 315 Y N -0.079 119.986 120.300 -0.391 0.000 2.286 315 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 315 Y C 1.782 177.745 175.900 0.105 0.000 1.124 315 Y CA 1.300 59.462 58.100 0.103 0.000 1.178 315 Y CB -0.210 38.462 38.460 0.354 0.000 1.010 315 Y HN 0.174 nan 8.280 nan 0.000 0.536 316 L N 0.467 121.635 121.223 -0.092 0.000 2.291 316 L HA -0.154 4.186 4.340 -0.001 0.000 0.214 316 L C 2.187 179.032 176.870 -0.042 0.000 1.120 316 L CA 1.268 56.030 54.840 -0.131 0.000 0.799 316 L CB -0.575 41.543 42.059 0.099 0.000 0.925 316 L HN 0.285 nan 8.230 nan 0.000 0.446 317 N N -0.175 118.534 118.700 0.015 0.000 2.039 317 N HA -0.187 4.553 4.740 -0.001 0.000 0.193 317 N C 1.952 177.458 175.510 -0.006 0.000 1.044 317 N CA 1.947 55.024 53.050 0.045 0.000 0.847 317 N CB -0.170 38.270 38.487 -0.080 0.000 1.030 317 N HN 0.008 nan 8.380 nan 0.000 0.422 318 S N -0.017 115.680 115.700 -0.005 0.000 2.387 318 S HA -0.098 4.372 4.470 -0.001 0.000 0.230 318 S C 1.458 176.043 174.600 -0.025 0.000 1.035 318 S CA 1.289 59.518 58.200 0.049 0.000 1.014 318 S CB -0.486 62.839 63.200 0.208 0.000 0.836 318 S HN 0.619 nan 8.310 nan 0.000 0.466 319 I N -0.641 119.833 120.570 -0.160 0.000 3.812 319 I HA 0.334 4.503 4.170 -0.001 0.000 0.319 319 I C 1.090 177.163 176.117 -0.073 0.000 1.353 319 I CA 0.522 61.753 61.300 -0.114 0.000 1.170 319 I CB -1.524 36.370 38.000 -0.177 0.000 1.057 319 I HN 0.321 nan 8.210 nan 0.000 0.411 320 G N 2.352 111.122 108.800 -0.050 0.000 2.258 320 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.274 320 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.274 320 G C 1.136 176.005 174.900 -0.051 0.000 1.021 320 G CA 0.686 45.767 45.100 -0.032 0.000 0.798 320 G HN 0.498 nan 8.290 nan 0.000 0.507 321 R N -0.228 120.229 120.500 -0.073 0.000 2.161 321 R HA 0.439 4.779 4.340 -0.001 0.000 0.213 321 R C 1.217 177.443 176.300 -0.123 0.000 1.055 321 R CA 1.613 57.663 56.100 -0.083 0.000 0.996 321 R CB -0.104 30.148 30.300 -0.080 0.000 0.901 321 R HN 0.932 nan 8.270 nan 0.000 0.456 322 A N 0.441 123.200 122.820 -0.102 0.000 2.469 322 A HA 0.543 4.863 4.320 -0.001 0.000 0.299 322 A C -1.494 175.990 177.584 -0.166 0.000 1.098 322 A CA -0.799 51.092 52.037 -0.244 0.000 0.737 322 A CB 1.523 20.343 19.000 -0.300 0.000 1.312 322 A HN 0.105 nan 8.150 nan 0.000 0.414 323 D N 0.300 120.506 120.400 -0.324 0.000 2.362 323 D HA 0.496 5.136 4.640 -0.001 0.000 0.247 323 D C -1.596 174.466 176.300 -0.397 0.000 1.050 323 D CA 0.336 54.222 54.000 -0.191 0.000 0.839 323 D CB 1.569 42.289 40.800 -0.134 0.000 1.283 323 D HN 0.408 nan 8.370 nan 0.000 0.477 324 Y N 0.320 120.562 120.300 -0.097 0.000 2.352 324 Y HA 0.381 4.931 4.550 -0.001 0.000 0.339 324 Y C 0.662 176.482 175.900 -0.133 0.000 0.992 324 Y CA -0.754 57.280 58.100 -0.110 0.000 1.100 324 Y CB 1.711 40.109 38.460 -0.103 0.000 1.192 324 Y HN 0.138 nan 8.280 nan 0.000 0.458 325 V N -1.256 118.590 119.914 -0.113 0.000 3.182 325 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 325 V C -0.382 175.671 176.094 -0.068 0.000 1.221 325 V CA -0.945 61.274 62.300 -0.135 0.000 1.060 325 V CB 1.766 33.369 31.823 -0.368 0.000 1.164 325 V HN 0.633 nan 8.190 nan 0.000 0.466 326 S N 0.432 116.128 115.700 -0.006 0.000 2.671 326 S HA 0.888 5.358 4.470 -0.001 0.000 0.299 326 S C -1.128 173.527 174.600 0.091 0.000 1.116 326 S CA -0.554 57.679 58.200 0.055 0.000 0.912 326 S CB 1.663 64.912 63.200 0.081 0.000 1.130 326 S HN 0.692 nan 8.310 nan 0.000 0.501 327 I N 2.210 122.853 120.570 0.121 0.000 2.610 327 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 327 I C 0.423 176.578 176.117 0.062 0.000 1.163 327 I CA -0.372 60.974 61.300 0.078 0.000 1.044 327 I CB 1.806 39.832 38.000 0.043 0.000 1.251 327 I HN 0.863 nan 8.210 nan 0.000 0.424 328 T N 0.728 115.305 114.554 0.038 0.000 2.788 328 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 328 T C 0.872 175.583 174.700 0.018 0.000 0.984 328 T CA -0.391 61.755 62.100 0.078 0.000 0.972 328 T CB 1.243 70.163 68.868 0.086 0.000 1.039 328 T HN 0.435 nan 8.240 nan 0.000 0.530 329 D N 0.475 120.947 120.400 0.120 0.000 2.104 329 D HA -0.080 4.560 4.640 -0.001 0.000 0.194 329 D C 1.689 178.007 176.300 0.028 0.000 0.994 329 D CA 1.331 55.392 54.000 0.102 0.000 0.830 329 D CB -0.465 40.468 40.800 0.222 0.000 0.959 329 D HN 0.598 nan 8.370 nan 0.000 0.452 330 D N 0.370 120.796 120.400 0.044 0.000 2.264 330 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 330 D C 1.690 177.985 176.300 -0.009 0.000 0.966 330 D CA 0.543 54.554 54.000 0.018 0.000 0.864 330 D CB -0.163 40.651 40.800 0.022 0.000 0.933 330 D HN 0.403 nan 8.370 nan 0.000 0.499 331 E N 0.078 120.259 120.200 -0.031 0.000 2.285 331 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 331 E C 1.910 178.458 176.600 -0.088 0.000 0.997 331 E CA 0.538 56.910 56.400 -0.048 0.000 0.845 331 E CB 0.156 29.830 29.700 -0.043 0.000 0.782 331 E HN 0.203 nan 8.360 nan 0.000 0.491 332 A N 1.219 123.941 122.820 -0.164 0.000 1.855 332 A HA -0.084 4.236 4.320 -0.001 0.000 0.213 332 A C 2.160 179.746 177.584 0.003 0.000 1.195 332 A CA 0.636 52.567 52.037 -0.178 0.000 0.610 332 A CB -0.564 18.226 19.000 -0.351 0.000 0.837 332 A HN 0.090 nan 8.150 nan 0.000 0.444 333 L N -0.141 121.082 121.223 0.001 0.000 1.990 333 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 333 L C 2.778 179.704 176.870 0.093 0.000 1.072 333 L CA 1.935 56.793 54.840 0.030 0.000 0.755 333 L CB -0.632 41.424 42.059 -0.005 0.000 0.889 333 L HN 0.522 nan 8.230 nan 0.000 0.432 334 E N 0.977 121.205 120.200 0.047 0.000 2.118 334 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 334 E C 2.026 178.653 176.600 0.046 0.000 0.992 334 E CA 1.727 58.150 56.400 0.039 0.000 0.804 334 E CB 0.009 29.712 29.700 0.005 0.000 0.741 334 E HN 0.453 nan 8.360 nan 0.000 0.458 335 A N -0.203 122.645 122.820 0.047 0.000 2.119 335 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 335 A C 1.944 179.566 177.584 0.063 0.000 1.152 335 A CA 0.620 52.674 52.037 0.028 0.000 0.708 335 A CB -0.667 18.344 19.000 0.019 0.000 0.805 335 A HN 0.380 nan 8.150 nan 0.000 0.460 336 F N 0.901 120.839 119.950 -0.021 0.000 2.053 336 F HA -0.055 4.471 4.527 -0.001 0.000 0.292 336 F C 2.133 177.925 175.800 -0.013 0.000 1.125 336 F CA 2.014 60.009 58.000 -0.007 0.000 1.193 336 F CB -0.201 38.800 39.000 0.002 0.000 0.996 336 F HN 0.070 nan 8.300 nan 0.000 0.470 337 K N -0.474 120.080 120.400 0.257 0.000 2.103 337 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 337 K C 1.916 178.522 176.600 0.010 0.000 1.048 337 K CA 1.986 58.353 56.287 0.132 0.000 0.930 337 K CB -0.663 31.913 32.500 0.126 0.000 0.716 337 K HN 0.286 nan 8.250 nan 0.000 0.444 338 T N 1.625 116.167 114.554 -0.019 0.000 2.821 338 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 338 T C 1.694 176.346 174.700 -0.081 0.000 1.046 338 T CA 0.840 62.888 62.100 -0.088 0.000 1.139 338 T CB -0.102 68.686 68.868 -0.134 0.000 0.871 338 T HN 0.058 nan 8.240 nan 0.000 0.454 339 L N 0.547 121.710 121.223 -0.101 0.000 2.072 339 L HA 0.038 4.377 4.340 -0.001 0.000 0.205 339 L C 2.506 179.317 176.870 -0.099 0.000 1.079 339 L CA 1.367 56.146 54.840 -0.102 0.000 0.752 339 L CB -0.793 41.178 42.059 -0.147 0.000 0.906 339 L HN 0.302 nan 8.230 nan 0.000 0.436 340 C N -0.409 118.788 119.300 -0.170 0.000 2.440 340 C HA -0.187 4.272 4.460 -0.001 0.000 0.282 340 C C 2.758 177.720 174.990 -0.046 0.000 1.223 340 C CA 1.154 60.086 59.018 -0.144 0.000 1.744 340 C CB -1.066 26.574 27.740 -0.167 0.000 2.061 340 C HN 0.602 nan 8.230 nan 0.000 0.456 341 R N -0.144 120.359 120.500 0.005 0.000 2.377 341 R HA -0.066 4.273 4.340 -0.001 0.000 0.207 341 R C 1.646 178.010 176.300 0.107 0.000 1.075 341 R CA 1.557 57.693 56.100 0.060 0.000 1.035 341 R CB -0.828 29.531 30.300 0.097 0.000 0.857 341 R HN 0.760 nan 8.270 nan 0.000 0.475 342 H N -2.164 116.870 119.070 -0.060 0.000 3.067 342 H HA 0.234 4.789 4.556 -0.001 0.000 0.241 342 H C 0.520 175.814 175.328 -0.056 0.000 0.961 342 H CA 0.089 56.106 56.048 -0.053 0.000 1.123 342 H CB 1.029 30.760 29.762 -0.051 0.000 1.448 342 H HN 0.155 nan 8.280 nan 0.000 0.457 343 E N 0.004 120.231 120.200 0.045 0.000 2.508 343 E HA 0.128 4.478 4.350 -0.001 0.000 0.217 343 E C 0.707 177.286 176.600 -0.035 0.000 0.896 343 E CA 0.569 56.963 56.400 -0.010 0.000 1.118 343 E CB 1.528 31.221 29.700 -0.011 0.000 1.133 343 E HN 0.527 nan 8.360 nan 0.000 0.526 344 G N 2.415 111.190 108.800 -0.041 0.000 2.289 344 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 344 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 344 G C 0.032 174.893 174.900 -0.065 0.000 1.089 344 G CA 0.430 45.498 45.100 -0.054 0.000 0.939 344 G HN 0.182 nan 8.290 nan 0.000 0.499 345 I N 0.100 120.616 120.570 -0.090 0.000 2.499 345 I HA 0.411 4.580 4.170 -0.001 0.000 0.288 345 I C 0.352 176.364 176.117 -0.175 0.000 1.048 345 I CA -1.031 60.209 61.300 -0.100 0.000 1.062 345 I CB 1.981 39.934 38.000 -0.078 0.000 1.238 345 I HN -0.010 nan 8.210 nan 0.000 0.426 346 I N 8.426 128.889 120.570 -0.178 0.000 2.291 346 I HA 0.257 4.427 4.170 -0.001 0.000 0.290 346 I C -2.058 173.915 176.117 -0.240 0.000 1.050 346 I CA -1.585 59.529 61.300 -0.309 0.000 1.245 346 I CB 1.140 39.045 38.000 -0.159 0.000 1.405 346 I HN 0.229 nan 8.210 nan 0.000 0.478 347 P HA 0.252 nan 4.420 nan 0.000 0.282 347 P C -0.711 176.638 177.300 0.082 0.000 1.259 347 P CA -0.491 62.549 63.100 -0.100 0.000 0.826 347 P CB 1.503 33.142 31.700 -0.102 0.000 1.064 348 A N 2.727 125.631 122.820 0.139 0.000 2.425 348 A HA 0.137 4.457 4.320 -0.001 0.000 0.249 348 A C 1.794 179.536 177.584 0.263 0.000 1.084 348 A CA -0.417 51.747 52.037 0.211 0.000 0.781 348 A CB -0.645 18.433 19.000 0.130 0.000 1.019 348 A HN 0.642 nan 8.150 nan 0.000 0.490 349 L N 0.951 122.342 121.223 0.279 0.000 2.137 349 L HA -0.273 4.066 4.340 -0.001 0.000 0.213 349 L C 2.280 179.295 176.870 0.242 0.000 1.085 349 L CA 1.737 56.720 54.840 0.239 0.000 0.760 349 L CB -0.487 41.634 42.059 0.103 0.000 0.893 349 L HN 0.820 nan 8.230 nan 0.000 0.434 350 E N 0.041 120.317 120.200 0.126 0.000 2.007 350 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 350 E C 2.242 178.899 176.600 0.096 0.000 0.999 350 E CA 1.719 58.136 56.400 0.029 0.000 0.811 350 E CB -0.373 29.323 29.700 -0.007 0.000 0.762 350 E HN 0.339 nan 8.360 nan 0.000 0.450 351 S N 0.524 116.281 115.700 0.095 0.000 2.469 351 S HA -0.091 4.379 4.470 -0.001 0.000 0.238 351 S C 1.931 176.611 174.600 0.133 0.000 0.998 351 S CA 0.894 59.145 58.200 0.085 0.000 0.957 351 S CB -0.236 62.998 63.200 0.056 0.000 0.764 351 S HN 0.102 nan 8.310 nan 0.000 0.514 352 S N 1.513 117.331 115.700 0.196 0.000 2.402 352 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 352 S C 1.521 176.210 174.600 0.147 0.000 1.021 352 S CA 1.114 59.416 58.200 0.170 0.000 0.974 352 S CB -0.429 62.907 63.200 0.227 0.000 0.800 352 S HN 0.587 nan 8.310 nan 0.000 0.484 353 H N 2.035 121.146 119.070 0.068 0.000 2.352 353 H HA 0.062 4.618 4.556 -0.001 0.000 0.299 353 H C 2.379 177.745 175.328 0.063 0.000 1.097 353 H CA 1.401 57.486 56.048 0.061 0.000 1.311 353 H CB -0.619 29.169 29.762 0.043 0.000 1.377 353 H HN 0.449 nan 8.280 nan 0.000 0.504 354 A N 0.199 123.123 122.820 0.173 0.000 1.969 354 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 354 A C 2.273 179.926 177.584 0.115 0.000 1.169 354 A CA 1.330 53.437 52.037 0.118 0.000 0.635 354 A CB -0.583 18.459 19.000 0.070 0.000 0.810 354 A HN 0.336 nan 8.150 nan 0.000 0.445 355 L N -0.491 120.784 121.223 0.088 0.000 2.095 355 L HA 0.104 4.444 4.340 -0.001 0.000 0.204 355 L C 2.653 179.545 176.870 0.037 0.000 1.080 355 L CA 1.884 56.755 54.840 0.053 0.000 0.759 355 L CB -0.729 41.349 42.059 0.033 0.000 0.914 355 L HN 0.306 nan 8.230 nan 0.000 0.439 356 A N -1.318 121.526 122.820 0.040 0.000 1.986 356 A HA -0.329 3.991 4.320 -0.001 0.000 0.220 356 A C 2.241 179.834 177.584 0.016 0.000 1.171 356 A CA 2.031 54.074 52.037 0.010 0.000 0.640 356 A CB -1.017 17.975 19.000 -0.013 0.000 0.811 356 A HN 0.711 nan 8.150 nan 0.000 0.451 357 H N -0.454 118.614 119.070 -0.003 0.000 2.363 357 H HA 0.202 4.757 4.556 -0.001 0.000 0.301 357 H C 2.078 177.401 175.328 -0.007 0.000 1.074 357 H CA 1.516 57.563 56.048 -0.002 0.000 1.354 357 H CB -0.169 29.598 29.762 0.008 0.000 1.397 357 H HN 0.383 nan 8.280 nan 0.000 0.516 358 A N 0.035 122.829 122.820 -0.044 0.000 2.167 358 A HA 0.050 4.370 4.320 -0.001 0.000 0.214 358 A C 2.210 179.728 177.584 -0.110 0.000 1.151 358 A CA 0.601 52.585 52.037 -0.088 0.000 0.735 358 A CB -0.463 18.536 19.000 -0.002 0.000 0.802 358 A HN 0.451 nan 8.150 nan 0.000 0.467 359 L N -0.814 120.350 121.223 -0.099 0.000 2.127 359 L HA -0.087 4.252 4.340 -0.001 0.000 0.203 359 L C 2.547 179.349 176.870 -0.114 0.000 1.080 359 L CA 1.543 56.329 54.840 -0.090 0.000 0.768 359 L CB -0.425 41.591 42.059 -0.072 0.000 0.924 359 L HN 0.452 nan 8.230 nan 0.000 0.444 360 K N 0.821 121.131 120.400 -0.149 0.000 2.032 360 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 360 K C 2.169 178.658 176.600 -0.184 0.000 1.048 360 K CA 1.702 57.894 56.287 -0.158 0.000 0.927 360 K CB -0.124 32.266 32.500 -0.184 0.000 0.712 360 K HN 0.155 nan 8.250 nan 0.000 0.441 361 M N 0.676 120.109 119.600 -0.277 0.000 2.195 361 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 361 M C 2.257 178.489 176.300 -0.112 0.000 1.066 361 M CA 1.983 57.163 55.300 -0.199 0.000 1.089 361 M CB -0.249 32.230 32.600 -0.203 0.000 1.377 361 M HN 0.396 nan 8.290 nan 0.000 0.411 362 M N -2.236 117.305 119.600 -0.098 0.000 2.486 362 M HA 0.126 4.606 4.480 -0.001 0.000 0.264 362 M C 1.812 178.077 176.300 -0.057 0.000 1.125 362 M CA 1.089 56.350 55.300 -0.066 0.000 1.144 362 M CB -0.193 32.373 32.600 -0.058 0.000 1.353 362 M HN -0.144 nan 8.290 nan 0.000 0.466 363 R N 1.195 121.656 120.500 -0.064 0.000 2.115 363 R HA 0.054 4.394 4.340 -0.001 0.000 0.226 363 R C 1.873 178.146 176.300 -0.044 0.000 1.100 363 R CA 1.473 57.542 56.100 -0.052 0.000 0.980 363 R CB -0.133 30.134 30.300 -0.055 0.000 0.875 363 R HN 0.556 nan 8.270 nan 0.000 0.445 364 E N -0.237 119.933 120.200 -0.050 0.000 2.158 364 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 364 E C 0.091 176.672 176.600 -0.033 0.000 0.982 364 E CA 0.762 57.138 56.400 -0.040 0.000 0.823 364 E CB 0.321 29.994 29.700 -0.045 0.000 0.766 364 E HN 0.336 nan 8.360 nan 0.000 0.468 365 Q N 0.280 120.058 119.800 -0.036 0.000 3.075 365 Q HA 0.141 4.480 4.340 -0.001 0.000 0.318 365 Q C -2.147 173.836 176.000 -0.027 0.000 0.907 365 Q CA -1.323 54.464 55.803 -0.028 0.000 0.882 365 Q CB 1.280 30.002 28.738 -0.026 0.000 1.386 365 Q HN 0.065 nan 8.270 nan 0.000 0.408 366 P HA -0.204 nan 4.420 nan 0.000 0.221 366 P C 0.268 177.557 177.300 -0.018 0.000 1.141 366 P CA 1.374 64.461 63.100 -0.023 0.000 0.794 366 P CB 0.443 32.131 31.700 -0.021 0.000 0.764 367 E N -0.922 119.269 120.200 -0.016 0.000 2.548 367 E HA 0.104 4.453 4.350 -0.001 0.000 0.206 367 E C 0.509 177.101 176.600 -0.012 0.000 1.005 367 E CA -0.266 56.126 56.400 -0.012 0.000 0.951 367 E CB 0.327 30.021 29.700 -0.010 0.000 1.035 367 E HN 0.319 nan 8.360 nan 0.000 0.470 368 K N 2.270 122.661 120.400 -0.015 0.000 2.312 368 K HA 0.034 4.354 4.320 -0.001 0.000 0.287 368 K C -0.098 176.494 176.600 -0.013 0.000 1.062 368 K CA -0.228 56.050 56.287 -0.014 0.000 0.934 368 K CB 0.552 33.042 32.500 -0.018 0.000 1.027 368 K HN -0.220 nan 8.250 nan 0.000 0.478 369 E N 4.816 125.011 120.200 -0.009 0.000 2.180 369 E HA 0.010 4.360 4.350 -0.001 0.000 0.283 369 E C -1.478 175.119 176.600 -0.006 0.000 1.061 369 E CA 0.034 56.431 56.400 -0.005 0.000 0.861 369 E CB 0.564 30.263 29.700 -0.001 0.000 1.056 369 E HN 0.506 nan 8.360 nan 0.000 0.407 370 Q N 3.698 123.495 119.800 -0.004 0.000 2.268 370 Q HA 0.365 4.705 4.340 -0.001 0.000 0.266 370 Q C -1.060 174.944 176.000 0.007 0.000 1.006 370 Q CA -0.681 55.119 55.803 -0.005 0.000 0.824 370 Q CB 1.086 29.815 28.738 -0.015 0.000 1.306 370 Q HN 0.499 nan 8.270 nan 0.000 0.424 371 L N 4.393 125.624 121.223 0.013 0.000 2.363 371 L HA 0.357 4.697 4.340 -0.001 0.000 0.286 371 L C -0.959 175.931 176.870 0.034 0.000 1.106 371 L CA -0.250 54.615 54.840 0.041 0.000 0.859 371 L CB 0.298 42.377 42.059 0.033 0.000 1.223 371 L HN 0.597 nan 8.230 nan 0.000 0.446 372 L N 4.527 125.786 121.223 0.060 0.000 2.352 372 L HA 0.599 4.939 4.340 -0.001 0.000 0.269 372 L C -0.517 176.417 176.870 0.107 0.000 1.034 372 L CA -0.926 53.943 54.840 0.049 0.000 0.806 372 L CB 2.032 44.109 42.059 0.030 0.000 1.244 372 L HN 0.164 nan 8.230 nan 0.000 0.447 373 V N 2.297 122.258 119.914 0.079 0.000 2.462 373 V HA 0.280 4.400 4.120 -0.001 0.000 0.288 373 V C -0.114 176.034 176.094 0.090 0.000 1.020 373 V CA -0.497 61.870 62.300 0.113 0.000 0.857 373 V CB 2.022 33.892 31.823 0.078 0.000 1.013 373 V HN 0.416 nan 8.190 nan 0.000 0.431 374 V N 3.488 123.455 119.914 0.088 0.000 2.743 374 V HA 0.385 4.505 4.120 -0.001 0.000 0.301 374 V C 0.303 176.437 176.094 0.066 0.000 1.057 374 V CA -0.659 61.683 62.300 0.070 0.000 1.006 374 V CB 1.959 33.815 31.823 0.055 0.000 1.024 374 V HN 0.855 nan 8.190 nan 0.000 0.473 375 N N 2.815 121.542 118.700 0.045 0.000 2.558 375 N HA 0.270 5.010 4.740 -0.001 0.000 0.233 375 N C -0.823 174.695 175.510 0.014 0.000 1.038 375 N CA -0.380 52.685 53.050 0.025 0.000 0.934 375 N CB 0.561 39.038 38.487 -0.017 0.000 1.175 375 N HN 0.560 nan 8.380 nan 0.000 0.512 376 L N 3.326 124.566 121.223 0.030 0.000 2.385 376 L HA 0.231 4.571 4.340 -0.001 0.000 0.281 376 L C 0.971 177.858 176.870 0.029 0.000 1.106 376 L CA 0.469 55.325 54.840 0.027 0.000 0.856 376 L CB 0.317 42.392 42.059 0.027 0.000 1.186 376 L HN 0.603 nan 8.230 nan 0.000 0.453 377 S N 2.087 117.800 115.700 0.023 0.000 2.539 377 S HA 0.601 5.071 4.470 -0.001 0.000 0.221 377 S C 0.528 175.208 174.600 0.135 0.000 0.987 377 S CA 0.121 58.344 58.200 0.038 0.000 0.929 377 S CB 0.263 63.391 63.200 -0.119 0.000 0.832 377 S HN 0.817 nan 8.310 nan 0.000 0.492 378 G N 1.488 110.342 108.800 0.091 0.000 2.702 378 G HA2 0.523 4.483 3.960 -0.001 0.000 0.296 378 G HA3 0.523 4.483 3.960 -0.001 0.000 0.296 378 G C -1.173 173.766 174.900 0.066 0.000 1.463 378 G CA -1.229 43.923 45.100 0.087 0.000 0.890 378 G HN 0.389 nan 8.290 nan 0.000 0.534 379 R N -0.261 120.271 120.500 0.054 0.000 2.543 379 R HA 0.645 4.984 4.340 -0.001 0.000 0.268 379 R C 0.891 177.243 176.300 0.086 0.000 1.067 379 R CA -0.204 55.925 56.100 0.048 0.000 1.142 379 R CB 1.150 31.467 30.300 0.029 0.000 1.110 379 R HN 0.618 nan 8.270 nan 0.000 0.549 380 G N -0.124 108.739 108.800 0.105 0.000 3.371 380 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.248 380 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.248 380 G C 0.365 175.380 174.900 0.192 0.000 1.161 380 G CA -0.290 44.940 45.100 0.216 0.000 0.796 380 G HN 0.683 nan 8.290 nan 0.000 0.539 381 D N 2.152 122.624 120.400 0.121 0.000 2.133 381 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 381 D C 2.366 178.763 176.300 0.161 0.000 0.997 381 D CA 1.349 55.416 54.000 0.112 0.000 0.840 381 D CB 0.072 40.926 40.800 0.090 0.000 0.947 381 D HN 0.573 nan 8.370 nan 0.000 0.452 382 K N 0.763 121.259 120.400 0.160 0.000 2.218 382 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 382 K C 1.072 177.793 176.600 0.200 0.000 1.046 382 K CA 1.341 57.736 56.287 0.179 0.000 0.933 382 K CB 0.006 32.577 32.500 0.117 0.000 0.728 382 K HN 0.061 nan 8.250 nan 0.000 0.454 383 D N 1.158 121.657 120.400 0.165 0.000 2.360 383 D HA 0.029 4.669 4.640 -0.001 0.000 0.210 383 D C 1.816 178.147 176.300 0.052 0.000 1.047 383 D CA 0.388 54.446 54.000 0.096 0.000 0.854 383 D CB 0.089 40.923 40.800 0.056 0.000 0.936 383 D HN 0.433 nan 8.370 nan 0.000 0.514 384 I N -2.385 118.225 120.570 0.067 0.000 2.700 384 I HA -0.130 4.039 4.170 -0.001 0.000 0.261 384 I C 1.638 177.678 176.117 -0.129 0.000 1.219 384 I CA 1.127 62.394 61.300 -0.054 0.000 1.463 384 I CB -0.551 37.360 38.000 -0.148 0.000 1.092 384 I HN -0.250 nan 8.210 nan 0.000 0.452 385 F N 1.293 121.283 119.950 0.067 0.000 2.219 385 F HA -0.005 4.521 4.527 -0.001 0.000 0.294 385 F C 2.543 178.369 175.800 0.043 0.000 1.086 385 F CA 1.506 59.546 58.000 0.067 0.000 1.330 385 F CB -1.026 37.995 39.000 0.034 0.000 1.047 385 F HN -0.032 nan 8.300 nan 0.000 0.495 386 T N -0.461 114.200 114.554 0.178 0.000 2.777 386 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 386 T C 2.213 176.918 174.700 0.007 0.000 1.040 386 T CA 1.296 63.441 62.100 0.074 0.000 1.141 386 T CB -0.576 68.316 68.868 0.040 0.000 0.868 386 T HN 0.133 nan 8.240 nan 0.000 0.444 387 V N 1.119 120.977 119.914 -0.093 0.000 2.515 387 V HA -0.151 3.968 4.120 -0.001 0.000 0.250 387 V C 2.196 178.288 176.094 -0.003 0.000 1.058 387 V CA 1.742 63.940 62.300 -0.170 0.000 1.064 387 V CB -0.586 30.936 31.823 -0.501 0.000 0.675 387 V HN 0.531 nan 8.190 nan 0.000 0.461 388 H N 0.712 119.746 119.070 -0.060 0.000 2.556 388 H HA 0.033 4.588 4.556 -0.001 0.000 0.268 388 H C 1.650 176.987 175.328 0.015 0.000 0.996 388 H CA 1.095 57.130 56.048 -0.021 0.000 1.157 388 H CB -0.207 29.537 29.762 -0.030 0.000 1.355 388 H HN 0.837 nan 8.280 nan 0.000 0.597 389 D N -1.432 119.035 120.400 0.111 0.000 2.327 389 D HA -0.026 4.613 4.640 -0.001 0.000 0.205 389 D C 1.993 178.328 176.300 0.059 0.000 0.989 389 D CA 0.275 54.306 54.000 0.051 0.000 0.873 389 D CB -0.303 40.524 40.800 0.045 0.000 0.955 389 D HN 0.373 nan 8.370 nan 0.000 0.515 390 I N -0.740 119.867 120.570 0.062 0.000 2.400 390 I HA 0.087 4.257 4.170 -0.001 0.000 0.248 390 I C 0.772 176.923 176.117 0.058 0.000 1.109 390 I CA 0.292 61.621 61.300 0.047 0.000 1.425 390 I CB 0.205 38.220 38.000 0.024 0.000 1.094 390 I HN 0.063 nan 8.210 nan 0.000 0.425 391 L N 0.000 121.273 121.223 0.084 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.892 54.840 0.086 0.000 0.813 391 L CB 0.000 42.072 42.059 0.021 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502