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 1qh4_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFSNSHNLLK MKYSVDDEYP DLSVHNNHMA KVLTLDLYKK LRDRQTSSGF DATA SEQUENCE TLDDVIQTGV DNPGHPFIMT VGCVAGDEES YEVFKELFDP VIEDRHGGYK DATA SEQUENCE PTDEHKTDLN ADNLQGGDDL DPNYVLSSRV RTGRSIRGFC LPPHCSRGER DATA SEQUENCE RAIEKLSVEA LGSLGGDLKG KYYALRNMTD AEQQQLIDDH FLFDKPVSPL DATA SEQUENCE LLASGMARDW PDARGIWHND NKTFLVWINE EDHLRVISMQ KGGNMKEVFT DATA SEQUENCE RFCTGLTQIE TLFKSKNYEF MWNPHLGYIL TCPSNLGTGL RAGVHIKLPN DATA SEQUENCE LGKHEKFGEV LKRLRLQKRG TGGVDTAAVG GVFDVSNADR LGFSEVELVQ DATA SEQUENCE MVVDGVKLLI EMEKRLEKGQ SIDDLMPAQK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.226 177.300 -0.124 0.000 1.155 2 P CA 0.000 62.938 63.100 -0.269 0.000 0.800 2 P CB 0.000 31.331 31.700 -0.614 0.000 0.726 3 F N -0.863 119.132 119.950 0.075 0.000 2.181 3 F HA -0.339 4.187 4.527 -0.002 0.000 0.317 3 F C 2.197 177.983 175.800 -0.024 0.000 0.129 3 F CA 1.416 59.443 58.000 0.046 0.000 0.911 3 F CB -1.866 37.145 39.000 0.019 0.000 4.128 3 F HN 0.492 nan 8.300 nan 0.000 0.142 4 S N 0.208 115.995 115.700 0.144 0.000 2.402 4 S HA -0.191 4.278 4.470 -0.002 0.000 0.229 4 S C 1.595 175.918 174.600 -0.461 0.000 1.021 4 S CA 1.251 59.336 58.200 -0.193 0.000 0.974 4 S CB -0.625 62.559 63.200 -0.025 0.000 0.800 4 S HN 0.726 nan 8.310 nan 0.000 0.484 5 N N 1.732 120.345 118.700 -0.145 0.000 2.272 5 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 5 N C 1.822 177.238 175.510 -0.156 0.000 1.014 5 N CA 1.319 54.297 53.050 -0.121 0.000 0.870 5 N CB -0.541 37.933 38.487 -0.021 0.000 0.975 5 N HN 0.541 nan 8.380 nan 0.000 0.433 6 S N 0.643 116.244 115.700 -0.164 0.000 2.400 6 S HA -0.199 4.270 4.470 -0.002 0.000 0.234 6 S C 1.169 175.756 174.600 -0.022 0.000 1.049 6 S CA 1.525 59.669 58.200 -0.093 0.000 1.039 6 S CB -0.544 62.684 63.200 0.047 0.000 0.856 6 S HN 0.718 nan 8.310 nan 0.000 0.465 7 H N -0.934 118.175 119.070 0.065 0.000 2.492 7 H HA 0.375 4.930 4.556 -0.002 0.000 0.264 7 H C -0.295 175.069 175.328 0.061 0.000 1.150 7 H CA -0.593 55.496 56.048 0.068 0.000 0.962 7 H CB -1.053 28.761 29.762 0.086 0.000 1.766 7 H HN 0.210 nan 8.280 nan 0.000 0.589 8 N N 2.386 121.074 118.700 -0.020 0.000 2.400 8 N HA 0.008 4.746 4.740 -0.002 0.000 0.267 8 N C 1.078 176.631 175.510 0.071 0.000 1.208 8 N CA -0.164 52.901 53.050 0.025 0.000 0.951 8 N CB 0.451 38.934 38.487 -0.008 0.000 1.227 8 N HN 0.432 nan 8.380 nan 0.000 0.488 9 L N 3.153 124.434 121.223 0.097 0.000 2.265 9 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 9 L C 1.773 178.700 176.870 0.095 0.000 1.117 9 L CA 0.751 55.647 54.840 0.093 0.000 0.782 9 L CB -0.189 41.922 42.059 0.088 0.000 0.914 9 L HN 0.528 nan 8.230 nan 0.000 0.441 10 L N -0.390 120.900 121.223 0.111 0.000 2.551 10 L HA -0.106 4.233 4.340 -0.002 0.000 0.228 10 L C 2.272 179.292 176.870 0.250 0.000 1.153 10 L CA 0.605 55.541 54.840 0.159 0.000 0.851 10 L CB -0.516 41.656 42.059 0.188 0.000 0.959 10 L HN 0.258 nan 8.230 nan 0.000 0.451 11 K N 0.963 121.474 120.400 0.186 0.000 2.211 11 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 11 K C 2.138 178.857 176.600 0.200 0.000 1.047 11 K CA 1.672 58.083 56.287 0.206 0.000 0.935 11 K CB -0.217 32.346 32.500 0.105 0.000 0.728 11 K HN 0.465 nan 8.250 nan 0.000 0.452 12 M N 0.624 120.298 119.600 0.125 0.000 2.460 12 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 12 M C 1.549 177.874 176.300 0.042 0.000 1.071 12 M CA 1.647 56.992 55.300 0.074 0.000 1.096 12 M CB -0.375 32.254 32.600 0.048 0.000 1.408 12 M HN -0.074 nan 8.290 nan 0.000 0.463 13 K N -0.659 119.752 120.400 0.018 0.000 2.374 13 K HA 0.137 4.455 4.320 -0.002 0.000 0.196 13 K C -0.774 175.630 176.600 -0.326 0.000 1.023 13 K CA -0.171 56.022 56.287 -0.157 0.000 1.103 13 K CB -0.052 32.312 32.500 -0.227 0.000 0.848 13 K HN 0.317 nan 8.250 nan 0.000 0.528 14 Y N 1.801 122.120 120.300 0.031 0.000 2.419 14 Y HA 0.222 4.771 4.550 -0.002 0.000 0.328 14 Y C 0.790 176.718 175.900 0.047 0.000 1.162 14 Y CA -0.885 57.237 58.100 0.038 0.000 1.174 14 Y CB 1.575 40.060 38.460 0.043 0.000 1.228 14 Y HN 0.085 nan 8.280 nan 0.000 0.473 15 S N 0.334 116.149 115.700 0.191 0.000 2.669 15 S HA 0.168 4.636 4.470 -0.002 0.000 0.270 15 S C 1.064 175.769 174.600 0.175 0.000 1.225 15 S CA -0.351 57.929 58.200 0.133 0.000 0.991 15 S CB 1.231 64.484 63.200 0.089 0.000 0.987 15 S HN 0.717 nan 8.310 nan 0.000 0.552 16 V N 0.878 120.884 119.914 0.153 0.000 2.324 16 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 16 V C 1.792 178.002 176.094 0.193 0.000 1.060 16 V CA 2.673 65.108 62.300 0.224 0.000 1.042 16 V CB -1.061 30.851 31.823 0.147 0.000 0.650 16 V HN 0.925 nan 8.190 nan 0.000 0.450 17 D N -0.367 120.098 120.400 0.108 0.000 2.144 17 D HA -0.134 4.504 4.640 -0.002 0.000 0.200 17 D C 1.854 178.212 176.300 0.096 0.000 0.978 17 D CA 1.540 55.584 54.000 0.075 0.000 0.833 17 D CB -0.340 40.485 40.800 0.041 0.000 0.961 17 D HN 0.533 nan 8.370 nan 0.000 0.470 18 D N 0.839 121.311 120.400 0.121 0.000 2.144 18 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 18 D C 1.757 178.096 176.300 0.065 0.000 0.978 18 D CA 0.846 54.916 54.000 0.117 0.000 0.833 18 D CB 0.054 40.989 40.800 0.225 0.000 0.961 18 D HN 0.257 nan 8.370 nan 0.000 0.470 19 E N -0.533 119.735 120.200 0.113 0.000 2.415 19 E HA -0.042 4.307 4.350 -0.002 0.000 0.197 19 E C 0.260 176.796 176.600 -0.107 0.000 1.007 19 E CA -0.324 56.119 56.400 0.071 0.000 0.890 19 E CB -0.008 29.837 29.700 0.242 0.000 0.891 19 E HN 0.315 nan 8.360 nan 0.000 0.496 20 Y N 4.629 124.749 120.300 -0.300 0.000 2.620 20 Y HA 0.045 4.594 4.550 -0.002 0.000 0.330 20 Y C -1.922 173.702 175.900 -0.459 0.000 1.186 20 Y CA -2.309 55.398 58.100 -0.655 0.000 1.467 20 Y CB 0.317 38.552 38.460 -0.375 0.000 1.262 20 Y HN -0.072 nan 8.280 nan 0.000 0.550 21 P HA 0.018 nan 4.420 nan 0.000 0.272 21 P C -1.059 175.828 177.300 -0.688 0.000 1.223 21 P CA -0.237 62.448 63.100 -0.693 0.000 0.784 21 P CB 0.809 32.134 31.700 -0.625 0.000 0.923 22 D N 1.881 122.033 120.400 -0.412 0.000 2.411 22 D HA 0.146 4.785 4.640 -0.002 0.000 0.225 22 D C 0.192 176.241 176.300 -0.419 0.000 1.156 22 D CA -0.142 53.678 54.000 -0.301 0.000 0.874 22 D CB -0.337 40.373 40.800 -0.149 0.000 1.034 22 D HN 0.226 nan 8.370 nan 0.000 0.502 23 L N 2.975 123.904 121.223 -0.490 0.000 3.017 23 L HA 0.091 4.430 4.340 -0.002 0.000 0.255 23 L C 1.874 178.623 176.870 -0.202 0.000 1.247 23 L CA -0.194 54.202 54.840 -0.739 0.000 1.038 23 L CB 0.065 41.747 42.059 -0.628 0.000 1.380 23 L HN 0.292 nan 8.230 nan 0.000 0.548 24 S N -0.326 115.344 115.700 -0.050 0.000 2.474 24 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 24 S C 1.278 175.934 174.600 0.094 0.000 0.997 24 S CA 0.793 59.012 58.200 0.031 0.000 0.949 24 S CB -0.179 63.028 63.200 0.011 0.000 0.766 24 S HN 0.350 nan 8.310 nan 0.000 0.517 25 V N -1.431 118.617 119.914 0.224 0.000 3.006 25 V HA 0.530 4.649 4.120 -0.002 0.000 0.357 25 V C -0.599 175.490 176.094 -0.008 0.000 1.377 25 V CA -0.936 61.411 62.300 0.077 0.000 1.198 25 V CB -1.299 30.513 31.823 -0.019 0.000 1.216 25 V HN 0.302 nan 8.190 nan 0.000 0.520 26 H N 0.928 119.948 119.070 -0.082 0.000 2.457 26 H HA 0.572 5.127 4.556 -0.001 0.000 0.335 26 H C -0.202 175.075 175.328 -0.084 0.000 1.115 26 H CA -0.684 55.308 56.048 -0.094 0.000 1.219 26 H CB 1.219 30.927 29.762 -0.091 0.000 1.471 26 H HN 0.357 nan 8.280 nan 0.000 0.491 27 N N 2.435 121.122 118.700 -0.022 0.000 2.765 27 N HA 0.102 4.841 4.740 -0.002 0.000 0.277 27 N C -1.139 174.329 175.510 -0.070 0.000 1.750 27 N CA -0.478 52.544 53.050 -0.047 0.000 0.827 27 N CB 0.365 38.813 38.487 -0.066 0.000 1.200 27 N HN 0.665 nan 8.380 nan 0.000 0.494 28 N N -1.572 117.101 118.700 -0.044 0.000 2.405 28 N HA 0.282 5.021 4.740 -0.002 0.000 0.285 28 N C 0.437 175.912 175.510 -0.058 0.000 1.262 28 N CA -0.684 52.328 53.050 -0.064 0.000 0.773 28 N CB 0.793 39.286 38.487 0.010 0.000 1.490 28 N HN -0.078 nan 8.380 nan 0.000 0.486 29 H N -0.159 118.932 119.070 0.034 0.000 2.353 29 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 29 H C 1.431 176.780 175.328 0.035 0.000 1.090 29 H CA 1.548 57.619 56.048 0.039 0.000 1.327 29 H CB 0.061 29.851 29.762 0.047 0.000 1.383 29 H HN 0.552 nan 8.280 nan 0.000 0.508 30 M N 0.991 120.677 119.600 0.143 0.000 2.080 30 M HA -0.122 4.357 4.480 -0.002 0.000 0.260 30 M C 2.362 178.678 176.300 0.027 0.000 1.068 30 M CA 1.825 57.160 55.300 0.059 0.000 1.109 30 M CB -0.746 31.865 32.600 0.019 0.000 1.342 30 M HN 0.194 nan 8.290 nan 0.000 0.405 31 A N 0.179 123.008 122.820 0.015 0.000 1.969 31 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 31 A C 2.223 179.812 177.584 0.009 0.000 1.169 31 A CA 1.884 53.908 52.037 -0.021 0.000 0.635 31 A CB -0.780 18.215 19.000 -0.007 0.000 0.810 31 A HN 0.686 nan 8.150 nan 0.000 0.445 32 K N -0.284 120.135 120.400 0.032 0.000 2.211 32 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 32 K C 1.361 177.997 176.600 0.061 0.000 1.050 32 K CA 1.530 57.843 56.287 0.044 0.000 0.945 32 K CB -0.075 32.456 32.500 0.052 0.000 0.732 32 K HN 0.276 nan 8.250 nan 0.000 0.451 33 V N 0.929 120.884 119.914 0.069 0.000 2.795 33 V HA 0.011 4.130 4.120 -0.002 0.000 0.243 33 V C 0.866 177.002 176.094 0.069 0.000 1.069 33 V CA -0.005 62.338 62.300 0.072 0.000 1.089 33 V CB -0.015 31.855 31.823 0.079 0.000 0.756 33 V HN 0.228 nan 8.190 nan 0.000 0.471 34 L N 2.236 123.497 121.223 0.063 0.000 2.499 34 L HA 0.306 4.645 4.340 -0.002 0.000 0.273 34 L C 0.409 177.375 176.870 0.161 0.000 1.195 34 L CA 1.111 56.013 54.840 0.104 0.000 0.882 34 L CB 0.546 42.643 42.059 0.062 0.000 1.133 34 L HN 0.514 nan 8.230 nan 0.000 0.483 35 T N 1.235 115.896 114.554 0.179 0.000 2.887 35 T HA 0.388 4.736 4.350 -0.002 0.000 0.292 35 T C 1.142 175.842 174.700 -0.000 0.000 1.087 35 T CA -0.872 61.296 62.100 0.113 0.000 1.009 35 T CB 0.779 69.670 68.868 0.037 0.000 1.203 35 T HN 0.500 nan 8.240 nan 0.000 0.518 36 L N 0.225 121.229 121.223 -0.365 0.000 2.042 36 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 36 L C 2.455 179.222 176.870 -0.172 0.000 1.076 36 L CA 1.917 56.389 54.840 -0.613 0.000 0.749 36 L CB -0.442 41.278 42.059 -0.566 0.000 0.893 36 L HN 0.850 nan 8.230 nan 0.000 0.432 37 D N -0.300 120.047 120.400 -0.088 0.000 2.144 37 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 37 D C 2.307 178.619 176.300 0.021 0.000 0.978 37 D CA 0.913 54.898 54.000 -0.025 0.000 0.833 37 D CB 0.091 40.880 40.800 -0.018 0.000 0.961 37 D HN 0.177 nan 8.370 nan 0.000 0.470 38 L N -0.548 120.707 121.223 0.053 0.000 2.056 38 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 38 L C 2.103 179.040 176.870 0.111 0.000 1.078 38 L CA 0.921 55.809 54.840 0.080 0.000 0.749 38 L CB -0.457 41.658 42.059 0.094 0.000 0.901 38 L HN 0.193 nan 8.230 nan 0.000 0.433 39 Y N 0.916 121.246 120.300 0.049 0.000 2.181 39 Y HA -0.328 4.222 4.550 -0.000 0.000 0.288 39 Y C 2.718 178.645 175.900 0.044 0.000 1.146 39 Y CA 1.909 60.059 58.100 0.083 0.000 1.164 39 Y CB -0.090 38.509 38.460 0.231 0.000 0.982 39 Y HN 0.028 nan 8.280 nan 0.000 0.515 40 K N 0.347 120.790 120.400 0.072 0.000 2.063 40 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 40 K C 2.019 178.596 176.600 -0.038 0.000 1.048 40 K CA 1.884 58.172 56.287 0.002 0.000 0.928 40 K CB -0.128 32.379 32.500 0.013 0.000 0.713 40 K HN 0.281 nan 8.250 nan 0.000 0.442 41 K N -0.170 120.221 120.400 -0.016 0.000 2.148 41 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 41 K C 1.631 178.223 176.600 -0.013 0.000 1.050 41 K CA 0.899 57.181 56.287 -0.009 0.000 0.942 41 K CB 0.112 32.618 32.500 0.011 0.000 0.724 41 K HN 0.085 nan 8.250 nan 0.000 0.446 42 L N 0.350 121.557 121.223 -0.026 0.000 2.590 42 L HA 0.086 4.425 4.340 -0.002 0.000 0.227 42 L C 1.864 178.716 176.870 -0.030 0.000 1.099 42 L CA 0.694 55.556 54.840 0.037 0.000 0.872 42 L CB -0.018 42.124 42.059 0.138 0.000 1.088 42 L HN 0.072 nan 8.230 nan 0.000 0.479 43 R N -0.054 120.304 120.500 -0.237 0.000 2.235 43 R HA -0.072 4.267 4.340 -0.002 0.000 0.213 43 R C 0.594 176.817 176.300 -0.128 0.000 1.059 43 R CA 1.450 57.340 56.100 -0.350 0.000 0.997 43 R CB -0.480 29.422 30.300 -0.663 0.000 0.884 43 R HN 0.347 nan 8.270 nan 0.000 0.462 44 D N 0.367 120.733 120.400 -0.056 0.000 2.349 44 D HA 0.023 4.662 4.640 -0.002 0.000 0.214 44 D C 0.031 176.345 176.300 0.024 0.000 1.063 44 D CA -0.197 53.797 54.000 -0.010 0.000 0.847 44 D CB 0.078 40.872 40.800 -0.010 0.000 0.933 44 D HN 0.150 nan 8.370 nan 0.000 0.513 45 R N 0.638 121.175 120.500 0.062 0.000 2.500 45 R HA 0.486 4.825 4.340 -0.002 0.000 0.277 45 R C 0.229 176.614 176.300 0.141 0.000 1.026 45 R CA -0.550 55.584 56.100 0.056 0.000 1.058 45 R CB 1.174 31.456 30.300 -0.029 0.000 1.078 45 R HN 0.196 nan 8.270 nan 0.000 0.509 46 Q N -0.280 119.567 119.800 0.078 0.000 2.379 46 Q HA 0.328 4.667 4.340 -0.002 0.000 0.278 46 Q C -0.797 175.246 176.000 0.070 0.000 1.068 46 Q CA -1.045 54.849 55.803 0.151 0.000 0.816 46 Q CB 1.847 30.665 28.738 0.132 0.000 1.387 46 Q HN 0.687 nan 8.270 nan 0.000 0.413 47 T N -1.170 113.471 114.554 0.144 0.000 2.726 47 T HA 0.090 4.439 4.350 -0.002 0.000 0.294 47 T C 1.400 176.164 174.700 0.107 0.000 1.013 47 T CA 0.167 62.324 62.100 0.095 0.000 0.996 47 T CB 0.827 69.793 68.868 0.163 0.000 1.016 47 T HN 0.827 nan 8.240 nan 0.000 0.529 48 S N 0.095 115.843 115.700 0.080 0.000 2.419 48 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 48 S C 1.943 176.609 174.600 0.111 0.000 1.019 48 S CA 1.090 59.335 58.200 0.074 0.000 0.982 48 S CB -1.084 62.144 63.200 0.047 0.000 0.789 48 S HN 1.038 nan 8.310 nan 0.000 0.490 49 S N -0.175 115.626 115.700 0.168 0.000 2.575 49 S HA 0.505 4.974 4.470 -0.002 0.000 0.215 49 S C 1.425 176.254 174.600 0.381 0.000 0.966 49 S CA 0.348 58.693 58.200 0.242 0.000 0.911 49 S CB -0.320 63.061 63.200 0.301 0.000 0.780 49 S HN 1.532 nan 8.310 nan 0.000 0.514 50 G N 0.469 109.445 108.800 0.294 0.000 2.141 50 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.231 50 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.231 50 G C -0.213 174.850 174.900 0.272 0.000 0.984 50 G CA -0.147 45.124 45.100 0.286 0.000 0.660 50 G HN 0.518 nan 8.290 nan 0.000 0.525 51 F N 3.045 122.991 119.950 -0.006 0.000 2.495 51 F HA 0.548 5.073 4.527 -0.003 0.000 0.365 51 F C 1.241 177.098 175.800 0.095 0.000 1.090 51 F CA 0.738 58.632 58.000 -0.177 0.000 1.235 51 F CB 1.013 39.857 39.000 -0.261 0.000 1.119 51 F HN 0.309 nan 8.300 nan 0.000 0.562 52 T N 3.160 117.499 114.554 -0.358 0.000 2.940 52 T HA 0.314 4.663 4.350 -0.002 0.000 0.288 52 T C 0.716 174.980 174.700 -0.727 0.000 1.045 52 T CA -0.851 61.109 62.100 -0.233 0.000 1.018 52 T CB 1.347 70.109 68.868 -0.178 0.000 1.151 52 T HN 0.611 nan 8.240 nan 0.000 0.529 53 L N 0.638 121.414 121.223 -0.744 0.000 2.079 53 L HA 0.010 4.349 4.340 -0.002 0.000 0.210 53 L C 1.906 178.475 176.870 -0.503 0.000 1.081 53 L CA 2.050 56.368 54.840 -0.871 0.000 0.752 53 L CB -0.987 40.762 42.059 -0.517 0.000 0.896 53 L HN 0.729 nan 8.230 nan 0.000 0.433 54 D N -0.250 119.955 120.400 -0.326 0.000 2.144 54 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 54 D C 1.778 177.892 176.300 -0.310 0.000 0.984 54 D CA 1.326 55.207 54.000 -0.198 0.000 0.834 54 D CB -0.168 40.569 40.800 -0.105 0.000 0.955 54 D HN 0.447 nan 8.370 nan 0.000 0.465 55 D N 0.010 120.093 120.400 -0.528 0.000 2.117 55 D HA -0.093 4.546 4.640 -0.002 0.000 0.197 55 D C 2.310 178.263 176.300 -0.578 0.000 0.987 55 D CA 0.376 53.939 54.000 -0.729 0.000 0.829 55 D CB -0.184 39.672 40.800 -1.574 0.000 0.961 55 D HN 0.073 nan 8.370 nan 0.000 0.460 56 V N 2.094 121.662 119.914 -0.577 0.000 2.287 56 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 56 V C 2.446 178.454 176.094 -0.144 0.000 1.053 56 V CA 1.687 63.866 62.300 -0.203 0.000 1.027 56 V CB -0.487 31.074 31.823 -0.436 0.000 0.646 56 V HN 0.311 nan 8.190 nan 0.000 0.447 57 I N -2.234 118.213 120.570 -0.205 0.000 3.728 57 I HA 0.039 4.208 4.170 -0.002 0.000 0.307 57 I C 2.220 178.288 176.117 -0.082 0.000 1.276 57 I CA 0.755 61.976 61.300 -0.132 0.000 1.285 57 I CB -0.260 37.657 38.000 -0.139 0.000 1.038 57 I HN 0.221 nan 8.210 nan 0.000 0.445 58 Q N 1.736 121.486 119.800 -0.083 0.000 2.096 58 Q HA -0.229 4.109 4.340 -0.002 0.000 0.204 58 Q C 2.312 178.314 176.000 0.002 0.000 0.982 58 Q CA 2.931 58.708 55.803 -0.043 0.000 0.850 58 Q CB -0.641 28.078 28.738 -0.032 0.000 0.901 58 Q HN 0.545 nan 8.270 nan 0.000 0.422 59 T N -1.634 112.932 114.554 0.020 0.000 2.833 59 T HA -0.089 4.259 4.350 -0.002 0.000 0.269 59 T C 1.468 176.194 174.700 0.043 0.000 1.054 59 T CA 1.473 63.600 62.100 0.044 0.000 1.135 59 T CB -0.542 68.361 68.868 0.058 0.000 0.869 59 T HN 0.528 nan 8.240 nan 0.000 0.466 60 G N -0.030 108.791 108.800 0.034 0.000 2.623 60 G HA2 0.020 3.979 3.960 -0.002 0.000 0.214 60 G HA3 0.020 3.979 3.960 -0.002 0.000 0.214 60 G C 1.595 176.549 174.900 0.090 0.000 1.138 60 G CA 0.665 45.798 45.100 0.055 0.000 0.794 60 G HN 0.494 nan 8.290 nan 0.000 0.535 61 V N 1.346 121.275 119.914 0.024 0.000 2.323 61 V HA -0.098 4.021 4.120 -0.002 0.000 0.244 61 V C 2.366 178.541 176.094 0.135 0.000 1.041 61 V CA 2.010 64.319 62.300 0.014 0.000 1.025 61 V CB -0.290 31.483 31.823 -0.084 0.000 0.656 61 V HN 0.215 nan 8.190 nan 0.000 0.451 62 D N -0.076 120.363 120.400 0.065 0.000 2.224 62 D HA -0.024 4.615 4.640 -0.002 0.000 0.205 62 D C 0.703 177.010 176.300 0.012 0.000 0.965 62 D CA 0.770 54.797 54.000 0.045 0.000 0.852 62 D CB -0.146 40.680 40.800 0.042 0.000 0.947 62 D HN 0.386 nan 8.370 nan 0.000 0.494 63 N N 0.778 119.483 118.700 0.008 0.000 2.696 63 N HA 0.150 4.889 4.740 -0.002 0.000 0.246 63 N C -2.054 173.387 175.510 -0.115 0.000 1.057 63 N CA -1.113 51.911 53.050 -0.043 0.000 0.867 63 N CB 2.229 40.717 38.487 0.002 0.000 1.141 63 N HN -0.098 nan 8.380 nan 0.000 0.517 64 P HA -0.097 nan 4.420 nan 0.000 0.216 64 P C 0.854 177.979 177.300 -0.292 0.000 1.150 64 P CA 1.210 63.986 63.100 -0.540 0.000 0.843 64 P CB 0.340 31.590 31.700 -0.750 0.000 0.787 65 G N -1.732 106.901 108.800 -0.277 0.000 2.728 65 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.294 65 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.294 65 G C -0.824 173.827 174.900 -0.415 0.000 1.342 65 G CA -0.643 44.345 45.100 -0.186 0.000 0.866 65 G HN 0.277 nan 8.290 nan 0.000 0.534 66 H N -0.425 118.637 119.070 -0.013 0.000 2.869 66 H HA 0.482 5.037 4.556 -0.002 0.000 0.342 66 H C -1.606 173.736 175.328 0.023 0.000 1.250 66 H CA -0.778 55.278 56.048 0.014 0.000 1.217 66 H CB 1.957 31.754 29.762 0.058 0.000 1.917 66 H HN 0.298 nan 8.280 nan 0.000 0.586 67 P HA -0.053 nan 4.420 nan 0.000 0.228 67 P C 1.472 178.880 177.300 0.180 0.000 1.166 67 P CA 0.385 63.552 63.100 0.113 0.000 0.812 67 P CB 0.207 31.960 31.700 0.088 0.000 0.857 68 F N 0.948 120.925 119.950 0.045 0.000 2.154 68 F HA -0.025 4.501 4.527 -0.002 0.000 0.301 68 F C 0.712 176.520 175.800 0.014 0.000 1.087 68 F CA 1.105 59.117 58.000 0.020 0.000 1.274 68 F CB -0.144 38.859 39.000 0.005 0.000 1.009 68 F HN -0.135 nan 8.300 nan 0.000 0.485 69 I N 0.753 121.309 120.570 -0.022 0.000 2.606 69 I HA 0.185 4.354 4.170 -0.002 0.000 0.275 69 I C -0.804 175.280 176.117 -0.055 0.000 1.220 69 I CA -1.024 60.187 61.300 -0.148 0.000 1.098 69 I CB 0.356 38.149 38.000 -0.344 0.000 1.321 69 I HN -0.076 nan 8.210 nan 0.000 0.468 70 M N 5.403 124.971 119.600 -0.055 0.000 2.261 70 M HA 0.069 4.548 4.480 -0.002 0.000 0.350 70 M C 0.404 176.685 176.300 -0.031 0.000 1.343 70 M CA 0.878 56.116 55.300 -0.103 0.000 1.003 70 M CB 0.351 32.767 32.600 -0.307 0.000 1.848 70 M HN 0.767 nan 8.290 nan 0.000 0.456 71 T N 0.559 115.108 114.554 -0.008 0.000 2.918 71 T HA 0.341 4.690 4.350 -0.002 0.000 0.283 71 T C 1.023 175.811 174.700 0.146 0.000 1.001 71 T CA -1.246 60.892 62.100 0.063 0.000 1.041 71 T CB 1.346 70.243 68.868 0.048 0.000 1.028 71 T HN 0.463 nan 8.240 nan 0.000 0.511 72 V N 1.272 121.298 119.914 0.188 0.000 2.379 72 V HA 0.178 4.297 4.120 -0.002 0.000 0.245 72 V C 2.411 178.613 176.094 0.181 0.000 1.044 72 V CA 1.827 64.271 62.300 0.240 0.000 1.036 72 V CB -1.590 30.334 31.823 0.168 0.000 0.664 72 V HN 1.406 nan 8.190 nan 0.000 0.453 73 G N 0.086 108.959 108.800 0.123 0.000 2.148 73 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 73 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 73 G C 0.170 175.114 174.900 0.074 0.000 0.981 73 G CA 0.393 45.546 45.100 0.088 0.000 0.670 73 G HN 1.217 nan 8.290 nan 0.000 0.528 74 C N -2.008 117.358 119.300 0.110 0.000 3.285 74 C HA 0.927 5.386 4.460 -0.002 0.000 0.325 74 C C -0.097 175.019 174.990 0.211 0.000 1.304 74 C CA -0.540 58.545 59.018 0.112 0.000 1.319 74 C CB 1.661 29.419 27.740 0.030 0.000 1.640 74 C HN 1.818 nan 8.230 nan 0.000 0.477 75 V N -1.280 118.781 119.914 0.246 0.000 3.078 75 V HA 1.007 5.126 4.120 -0.002 0.000 0.311 75 V C 0.012 176.294 176.094 0.314 0.000 1.138 75 V CA -0.098 62.350 62.300 0.246 0.000 1.007 75 V CB 1.162 33.088 31.823 0.172 0.000 1.045 75 V HN 2.199 nan 8.190 nan 0.000 0.432 76 A N 1.283 124.109 122.820 0.009 0.000 2.304 76 A HA 0.814 5.133 4.320 -0.002 0.000 0.301 76 A C 0.998 178.306 177.584 -0.460 0.000 1.132 76 A CA 0.028 51.901 52.037 -0.272 0.000 0.819 76 A CB 1.190 19.750 19.000 -0.733 0.000 1.094 76 A HN 1.957 nan 8.150 nan 0.000 0.492 77 G N 0.085 108.206 108.800 -1.132 0.000 3.062 77 G HA2 0.438 4.397 3.960 -0.002 0.000 0.228 77 G HA3 0.438 4.397 3.960 -0.002 0.000 0.228 77 G C -0.213 174.310 174.900 -0.628 0.000 1.094 77 G CA 0.781 44.933 45.100 -1.579 0.000 0.782 77 G HN 0.957 nan 8.290 nan 0.000 0.541 78 D N -2.522 117.654 120.400 -0.373 0.000 2.764 78 D HA 0.029 4.668 4.640 -0.002 0.000 0.293 78 D C 0.519 176.795 176.300 -0.039 0.000 1.287 78 D CA -0.655 53.287 54.000 -0.097 0.000 0.768 78 D CB 0.487 41.284 40.800 -0.004 0.000 1.288 78 D HN -0.090 nan 8.370 nan 0.000 0.426 79 E N -0.301 119.926 120.200 0.045 0.000 2.072 79 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 79 E C 1.182 177.837 176.600 0.092 0.000 0.985 79 E CA 1.181 57.635 56.400 0.090 0.000 0.801 79 E CB 0.083 29.841 29.700 0.096 0.000 0.750 79 E HN 0.520 nan 8.360 nan 0.000 0.452 80 E N -0.031 120.206 120.200 0.061 0.000 2.267 80 E HA -0.145 4.204 4.350 -0.002 0.000 0.197 80 E C 2.062 178.699 176.600 0.062 0.000 0.998 80 E CA 0.726 57.157 56.400 0.053 0.000 0.830 80 E CB 0.056 29.776 29.700 0.034 0.000 0.751 80 E HN 0.150 nan 8.360 nan 0.000 0.491 81 S N 0.238 115.976 115.700 0.064 0.000 2.374 81 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 81 S C 1.525 176.235 174.600 0.184 0.000 1.037 81 S CA 1.170 59.480 58.200 0.185 0.000 1.024 81 S CB -0.284 62.936 63.200 0.032 0.000 0.861 81 S HN 0.365 nan 8.310 nan 0.000 0.456 82 Y N 1.166 121.482 120.300 0.027 0.000 2.421 82 Y HA -0.011 4.537 4.550 -0.002 0.000 0.292 82 Y C 2.431 178.403 175.900 0.120 0.000 1.136 82 Y CA 0.985 59.062 58.100 -0.038 0.000 1.255 82 Y CB -0.190 38.144 38.460 -0.210 0.000 0.991 82 Y HN 0.242 nan 8.280 nan 0.000 0.552 83 E N -0.330 119.985 120.200 0.191 0.000 2.057 83 E HA -0.069 4.280 4.350 -0.002 0.000 0.190 83 E C 2.157 178.768 176.600 0.018 0.000 0.969 83 E CA 0.983 57.441 56.400 0.097 0.000 0.812 83 E CB -0.385 29.342 29.700 0.046 0.000 0.777 83 E HN 0.092 nan 8.360 nan 0.000 0.455 84 V N 0.269 120.118 119.914 -0.108 0.000 2.407 84 V HA -0.168 3.951 4.120 -0.002 0.000 0.248 84 V C 0.989 176.762 176.094 -0.535 0.000 1.055 84 V CA 1.480 63.535 62.300 -0.408 0.000 1.049 84 V CB -0.458 30.974 31.823 -0.652 0.000 0.662 84 V HN 0.249 nan 8.190 nan 0.000 0.455 85 F N 0.327 120.386 119.950 0.181 0.000 2.772 85 F HA 0.251 4.778 4.527 0.000 0.000 0.302 85 F C 1.754 177.681 175.800 0.213 0.000 1.136 85 F CA -0.711 57.371 58.000 0.137 0.000 1.322 85 F CB -0.516 38.515 39.000 0.051 0.000 0.967 85 F HN 0.147 nan 8.300 nan 0.000 0.513 86 K N -0.077 120.506 120.400 0.305 0.000 2.211 86 K HA -0.204 4.115 4.320 -0.002 0.000 0.204 86 K C 1.024 177.759 176.600 0.226 0.000 1.047 86 K CA 1.903 58.373 56.287 0.304 0.000 0.935 86 K CB -0.247 32.365 32.500 0.188 0.000 0.728 86 K HN 0.190 nan 8.250 nan 0.000 0.452 87 E N 0.893 121.188 120.200 0.158 0.000 2.268 87 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 87 E C 1.798 178.462 176.600 0.107 0.000 0.995 87 E CA 0.713 57.182 56.400 0.115 0.000 0.836 87 E CB 0.011 29.762 29.700 0.085 0.000 0.763 87 E HN 0.271 nan 8.360 nan 0.000 0.491 88 L N -0.739 120.538 121.223 0.089 0.000 2.189 88 L HA 0.038 4.377 4.340 -0.002 0.000 0.199 88 L C 1.575 178.468 176.870 0.039 0.000 1.074 88 L CA 1.368 56.203 54.840 -0.009 0.000 0.783 88 L CB -0.433 41.519 42.059 -0.178 0.000 0.955 88 L HN 0.088 nan 8.230 nan 0.000 0.460 89 F N 1.329 121.389 119.950 0.185 0.000 2.171 89 F HA -0.174 4.351 4.527 -0.003 0.000 0.300 89 F C 2.367 178.290 175.800 0.205 0.000 1.090 89 F CA 1.252 59.382 58.000 0.216 0.000 1.293 89 F CB -0.671 38.522 39.000 0.321 0.000 1.013 89 F HN 0.200 nan 8.300 nan 0.000 0.486 90 D N 0.126 120.744 120.400 0.363 0.000 2.084 90 D HA -0.131 4.508 4.640 -0.002 0.000 0.194 90 D C -0.395 176.034 176.300 0.215 0.000 0.990 90 D CA 1.543 55.708 54.000 0.275 0.000 0.826 90 D CB -1.802 39.120 40.800 0.203 0.000 0.971 90 D HN 0.172 nan 8.370 nan 0.000 0.453 91 P HA -0.047 nan 4.420 nan 0.000 0.219 91 P C 1.757 179.140 177.300 0.139 0.000 1.150 91 P CA 0.516 63.699 63.100 0.137 0.000 0.814 91 P CB 0.148 31.914 31.700 0.111 0.000 0.787 92 V N -0.135 119.873 119.914 0.157 0.000 2.295 92 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 92 V C 2.379 178.511 176.094 0.063 0.000 1.049 92 V CA 1.633 64.006 62.300 0.121 0.000 1.024 92 V CB -1.029 30.904 31.823 0.184 0.000 0.648 92 V HN 0.038 nan 8.190 nan 0.000 0.447 93 I N -0.081 120.603 120.570 0.189 0.000 2.226 93 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 93 I C 2.595 178.840 176.117 0.214 0.000 1.100 93 I CA 1.943 63.383 61.300 0.234 0.000 1.374 93 I CB -0.333 37.825 38.000 0.263 0.000 1.057 93 I HN 0.405 nan 8.210 nan 0.000 0.413 94 E N 0.789 121.104 120.200 0.192 0.000 2.085 94 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 94 E C 1.795 178.464 176.600 0.115 0.000 0.994 94 E CA 1.713 58.218 56.400 0.175 0.000 0.801 94 E CB 0.030 29.814 29.700 0.141 0.000 0.743 94 E HN 0.350 nan 8.360 nan 0.000 0.453 95 D N -0.203 120.232 120.400 0.057 0.000 2.123 95 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 95 D C 2.086 178.331 176.300 -0.091 0.000 0.976 95 D CA 0.842 54.870 54.000 0.046 0.000 0.831 95 D CB -0.043 40.849 40.800 0.154 0.000 0.974 95 D HN -0.006 nan 8.370 nan 0.000 0.469 96 R N -0.233 120.033 120.500 -0.389 0.000 2.115 96 R HA -0.030 4.309 4.340 -0.002 0.000 0.226 96 R C 0.739 176.783 176.300 -0.426 0.000 1.100 96 R CA 1.288 57.041 56.100 -0.577 0.000 0.980 96 R CB -0.366 29.473 30.300 -0.768 0.000 0.875 96 R HN 0.213 nan 8.270 nan 0.000 0.445 97 H N -0.732 118.321 119.070 -0.029 0.000 2.507 97 H HA 0.283 4.838 4.556 -0.002 0.000 0.271 97 H C 0.213 175.600 175.328 0.098 0.000 1.224 97 H CA 0.180 56.239 56.048 0.018 0.000 1.000 97 H CB 0.301 30.038 29.762 -0.042 0.000 1.663 97 H HN 0.444 nan 8.280 nan 0.000 0.548 98 G N 0.823 109.712 108.800 0.148 0.000 2.341 98 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.292 98 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.292 98 G C 1.137 176.133 174.900 0.160 0.000 1.021 98 G CA 0.633 45.821 45.100 0.147 0.000 0.905 98 G HN 0.949 nan 8.290 nan 0.000 0.508 99 G N -2.217 106.680 108.800 0.162 0.000 2.134 99 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.209 99 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.209 99 G C 0.267 175.257 174.900 0.150 0.000 0.993 99 G CA 0.410 45.589 45.100 0.132 0.000 0.669 99 G HN 1.790 nan 8.290 nan 0.000 0.519 100 Y N 2.804 123.155 120.300 0.084 0.000 2.605 100 Y HA 0.439 4.988 4.550 -0.002 0.000 0.336 100 Y C 0.887 176.836 175.900 0.080 0.000 1.111 100 Y CA 0.202 58.340 58.100 0.063 0.000 1.422 100 Y CB 0.413 38.898 38.460 0.042 0.000 1.193 100 Y HN 0.118 nan 8.280 nan 0.000 0.526 101 K N 7.377 127.628 120.400 -0.249 0.000 2.095 101 K HA 0.232 4.551 4.320 -0.002 0.000 0.252 101 K C -1.874 174.678 176.600 -0.079 0.000 0.977 101 K CA -1.747 54.476 56.287 -0.108 0.000 0.900 101 K CB 1.099 33.534 32.500 -0.108 0.000 1.060 101 K HN 0.350 nan 8.250 nan 0.000 0.449 102 P HA -0.160 nan 4.420 nan 0.000 0.217 102 P C 0.942 178.053 177.300 -0.315 0.000 1.148 102 P CA 1.523 64.550 63.100 -0.122 0.000 0.828 102 P CB 0.061 31.702 31.700 -0.097 0.000 0.783 103 T N -5.571 108.868 114.554 -0.192 0.000 3.129 103 T HA 0.056 4.404 4.350 -0.002 0.000 0.251 103 T C 0.565 175.173 174.700 -0.153 0.000 1.117 103 T CA -0.058 61.938 62.100 -0.174 0.000 1.034 103 T CB -0.521 68.276 68.868 -0.118 0.000 0.968 103 T HN -0.057 nan 8.240 nan 0.000 0.526 104 D N 2.074 122.343 120.400 -0.219 0.000 2.313 104 D HA 0.297 4.936 4.640 -0.002 0.000 0.247 104 D C -0.066 176.204 176.300 -0.050 0.000 1.094 104 D CA -0.214 53.606 54.000 -0.300 0.000 0.925 104 D CB 1.146 41.438 40.800 -0.847 0.000 1.188 104 D HN 0.521 nan 8.370 nan 0.000 0.430 105 E N 0.443 120.649 120.200 0.010 0.000 2.191 105 E HA 0.216 4.565 4.350 -0.002 0.000 0.274 105 E C -1.244 175.462 176.600 0.178 0.000 0.948 105 E CA -0.714 55.748 56.400 0.104 0.000 0.802 105 E CB 1.035 30.757 29.700 0.035 0.000 1.137 105 E HN 0.375 nan 8.360 nan 0.000 0.397 106 H N 3.040 122.143 119.070 0.055 0.000 2.504 106 H HA 0.341 4.896 4.556 -0.002 0.000 0.322 106 H C -1.081 174.263 175.328 0.027 0.000 1.055 106 H CA -0.594 55.447 56.048 -0.012 0.000 1.231 106 H CB 0.766 30.416 29.762 -0.186 0.000 1.417 106 H HN 0.286 nan 8.280 nan 0.000 0.472 107 K N 4.037 124.141 120.400 -0.495 0.000 2.211 107 K HA 0.262 4.580 4.320 -0.002 0.000 0.275 107 K C -0.524 175.910 176.600 -0.276 0.000 1.024 107 K CA -0.691 55.465 56.287 -0.218 0.000 0.887 107 K CB 1.437 33.867 32.500 -0.118 0.000 1.084 107 K HN 0.576 nan 8.250 nan 0.000 0.463 108 T N 1.939 116.547 114.554 0.090 0.000 2.845 108 T HA 0.133 4.482 4.350 -0.002 0.000 0.288 108 T C -0.681 174.107 174.700 0.147 0.000 0.980 108 T CA -0.256 61.973 62.100 0.216 0.000 1.071 108 T CB 0.625 69.677 68.868 0.306 0.000 0.941 108 T HN 0.435 nan 8.240 nan 0.000 0.487 109 D N 3.016 123.532 120.400 0.192 0.000 2.386 109 D HA 0.236 4.875 4.640 -0.002 0.000 0.247 109 D C -0.297 176.148 176.300 0.243 0.000 1.336 109 D CA -0.459 53.643 54.000 0.171 0.000 0.976 109 D CB 0.627 41.511 40.800 0.141 0.000 1.257 109 D HN 0.361 nan 8.370 nan 0.000 0.570 110 L N 2.931 124.259 121.223 0.176 0.000 3.062 110 L HA 0.290 4.629 4.340 -0.002 0.000 0.255 110 L C 0.554 177.427 176.870 0.006 0.000 1.274 110 L CA -0.314 54.605 54.840 0.130 0.000 1.047 110 L CB -0.002 42.117 42.059 0.101 0.000 1.402 110 L HN 0.160 nan 8.230 nan 0.000 0.550 111 N N 1.128 119.860 118.700 0.052 0.000 2.521 111 N HA 0.211 4.950 4.740 -0.002 0.000 0.236 111 N C 0.949 176.481 175.510 0.038 0.000 1.067 111 N CA 0.069 53.129 53.050 0.016 0.000 0.939 111 N CB 1.593 40.103 38.487 0.038 0.000 1.201 111 N HN 0.221 nan 8.380 nan 0.000 0.511 112 A N 3.015 125.781 122.820 -0.091 0.000 2.076 112 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 112 A C 1.576 179.220 177.584 0.100 0.000 1.160 112 A CA 1.156 53.164 52.037 -0.048 0.000 0.653 112 A CB -0.151 18.703 19.000 -0.242 0.000 0.801 112 A HN 0.640 nan 8.150 nan 0.000 0.455 113 D N 0.285 120.716 120.400 0.051 0.000 2.265 113 D HA -0.115 4.524 4.640 -0.002 0.000 0.208 113 D C 1.086 177.434 176.300 0.080 0.000 0.977 113 D CA 0.858 54.892 54.000 0.056 0.000 0.871 113 D CB -0.226 40.591 40.800 0.030 0.000 0.925 113 D HN 0.377 nan 8.370 nan 0.000 0.485 114 N N 0.326 119.091 118.700 0.107 0.000 2.494 114 N HA -0.043 4.696 4.740 -0.002 0.000 0.182 114 N C 0.587 176.168 175.510 0.119 0.000 1.076 114 N CA -0.052 53.061 53.050 0.106 0.000 0.908 114 N CB 0.079 38.632 38.487 0.110 0.000 0.967 114 N HN 0.202 nan 8.380 nan 0.000 0.449 115 L N 2.257 123.581 121.223 0.168 0.000 2.410 115 L HA 0.091 4.430 4.340 -0.002 0.000 0.273 115 L C -0.248 176.671 176.870 0.082 0.000 1.144 115 L CA 0.052 54.970 54.840 0.130 0.000 0.863 115 L CB 0.548 42.730 42.059 0.206 0.000 1.140 115 L HN -0.042 nan 8.230 nan 0.000 0.463 116 Q N 4.837 124.665 119.800 0.047 0.000 2.303 116 Q HA 0.554 4.893 4.340 -0.002 0.000 0.257 116 Q C 0.611 176.626 176.000 0.025 0.000 0.941 116 Q CA 0.421 56.245 55.803 0.035 0.000 0.931 116 Q CB 1.165 29.918 28.738 0.025 0.000 1.215 116 Q HN 1.010 nan 8.270 nan 0.000 0.437 117 G N 1.972 110.790 108.800 0.029 0.000 2.569 117 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.259 117 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.259 117 G C 0.517 175.432 174.900 0.026 0.000 1.263 117 G CA 0.184 45.298 45.100 0.023 0.000 0.928 117 G HN 1.502 nan 8.290 nan 0.000 0.572 118 G N -0.881 107.929 108.800 0.017 0.000 2.143 118 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.249 118 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.249 118 G C 0.840 175.757 174.900 0.028 0.000 0.981 118 G CA 1.450 46.559 45.100 0.016 0.000 0.665 118 G HN 2.041 nan 8.290 nan 0.000 0.528 119 D N 0.448 120.867 120.400 0.031 0.000 2.339 119 D HA 0.071 4.709 4.640 -0.002 0.000 0.217 119 D C 0.776 177.094 176.300 0.030 0.000 1.050 119 D CA 0.882 54.902 54.000 0.034 0.000 0.856 119 D CB 0.100 40.920 40.800 0.033 0.000 0.922 119 D HN 0.461 nan 8.370 nan 0.000 0.518 120 D N 0.513 120.928 120.400 0.026 0.000 2.740 120 D HA 0.093 4.732 4.640 -0.002 0.000 0.301 120 D C 0.290 176.608 176.300 0.030 0.000 1.408 120 D CA -0.542 53.474 54.000 0.027 0.000 0.808 120 D CB -0.703 40.110 40.800 0.023 0.000 1.128 120 D HN 0.110 nan 8.370 nan 0.000 0.465 121 L N 0.898 122.139 121.223 0.031 0.000 2.559 121 L HA 0.047 4.386 4.340 -0.002 0.000 0.274 121 L C 0.867 177.775 176.870 0.064 0.000 1.205 121 L CA 0.074 54.936 54.840 0.038 0.000 0.907 121 L CB 0.225 42.306 42.059 0.037 0.000 1.153 121 L HN 0.037 nan 8.230 nan 0.000 0.490 122 D N 6.740 127.188 120.400 0.081 0.000 2.536 122 D HA -0.040 4.599 4.640 -0.002 0.000 0.260 122 D C -1.363 175.039 176.300 0.171 0.000 1.270 122 D CA -1.102 52.983 54.000 0.142 0.000 0.934 122 D CB 1.032 41.951 40.800 0.198 0.000 1.129 122 D HN 0.309 nan 8.370 nan 0.000 0.533 123 P HA -0.034 nan 4.420 nan 0.000 0.245 123 P C 0.607 177.927 177.300 0.033 0.000 1.212 123 P CA 0.141 63.283 63.100 0.069 0.000 0.774 123 P CB 0.424 32.148 31.700 0.040 0.000 0.999 124 N N -0.972 117.750 118.700 0.036 0.000 2.512 124 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 124 N C 1.001 176.252 175.510 -0.432 0.000 1.073 124 N CA 0.982 53.929 53.050 -0.172 0.000 0.911 124 N CB -0.295 38.069 38.487 -0.206 0.000 0.964 124 N HN 0.344 nan 8.380 nan 0.000 0.447 125 Y N -0.965 119.348 120.300 0.022 0.000 2.673 125 Y HA 0.284 4.833 4.550 -0.002 0.000 0.278 125 Y C 0.692 176.619 175.900 0.046 0.000 1.127 125 Y CA -0.206 57.913 58.100 0.031 0.000 1.261 125 Y CB 0.361 38.836 38.460 0.026 0.000 1.412 125 Y HN -0.301 nan 8.280 nan 0.000 0.496 126 V N 3.253 123.288 119.914 0.202 0.000 2.389 126 V HA 0.049 4.168 4.120 -0.002 0.000 0.264 126 V C 0.799 176.947 176.094 0.090 0.000 1.049 126 V CA 0.101 62.483 62.300 0.138 0.000 0.932 126 V CB 0.730 32.620 31.823 0.112 0.000 1.011 126 V HN 0.370 nan 8.190 nan 0.000 0.475 127 L N 3.628 124.907 121.223 0.094 0.000 2.209 127 L HA 0.120 4.459 4.340 -0.002 0.000 0.207 127 L C 0.905 177.793 176.870 0.030 0.000 1.094 127 L CA 0.768 55.645 54.840 0.061 0.000 0.790 127 L CB 0.024 42.136 42.059 0.087 0.000 0.932 127 L HN 0.830 nan 8.230 nan 0.000 0.447 128 S N -2.396 113.319 115.700 0.025 0.000 2.567 128 S HA 0.577 5.045 4.470 -0.002 0.000 0.270 128 S C -0.794 173.783 174.600 -0.038 0.000 1.152 128 S CA -0.851 57.323 58.200 -0.044 0.000 0.835 128 S CB 2.150 65.260 63.200 -0.149 0.000 1.115 128 S HN -0.075 nan 8.310 nan 0.000 0.459 129 S N 0.665 116.343 115.700 -0.037 0.000 2.526 129 S HA 0.835 5.304 4.470 -0.002 0.000 0.293 129 S C -0.737 173.846 174.600 -0.028 0.000 1.092 129 S CA -0.832 57.356 58.200 -0.019 0.000 0.980 129 S CB 1.731 64.935 63.200 0.007 0.000 1.048 129 S HN 0.810 nan 8.310 nan 0.000 0.483 130 R N 1.350 121.829 120.500 -0.034 0.000 2.707 130 R HA 0.723 5.062 4.340 -0.002 0.000 0.272 130 R C -2.228 174.033 176.300 -0.065 0.000 1.011 130 R CA -0.528 55.554 56.100 -0.030 0.000 0.893 130 R CB 1.504 31.776 30.300 -0.047 0.000 1.233 130 R HN 0.490 nan 8.270 nan 0.000 0.464 131 V N 3.577 123.443 119.914 -0.080 0.000 2.569 131 V HA 0.535 4.654 4.120 -0.002 0.000 0.301 131 V C -0.935 175.066 176.094 -0.154 0.000 1.044 131 V CA -0.846 61.304 62.300 -0.250 0.000 0.874 131 V CB 1.619 33.118 31.823 -0.540 0.000 1.002 131 V HN 0.860 nan 8.190 nan 0.000 0.424 132 R N 2.219 122.654 120.500 -0.109 0.000 2.807 132 R HA 0.947 5.286 4.340 -0.002 0.000 0.276 132 R C -0.634 175.741 176.300 0.125 0.000 0.979 132 R CA -0.380 55.747 56.100 0.045 0.000 0.928 132 R CB 2.276 32.544 30.300 -0.052 0.000 1.191 132 R HN 0.598 nan 8.270 nan 0.000 0.471 133 T N -0.453 114.211 114.554 0.184 0.000 2.671 133 T HA 0.766 5.115 4.350 -0.002 0.000 0.300 133 T C -1.263 173.421 174.700 -0.026 0.000 1.238 133 T CA -0.429 61.737 62.100 0.109 0.000 1.020 133 T CB 1.474 70.477 68.868 0.225 0.000 1.503 133 T HN 0.918 nan 8.240 nan 0.000 0.497 134 G N 1.061 109.813 108.800 -0.079 0.000 2.563 134 G HA2 0.736 4.695 3.960 -0.002 0.000 0.302 134 G HA3 0.736 4.695 3.960 -0.002 0.000 0.302 134 G C -1.578 173.180 174.900 -0.235 0.000 1.301 134 G CA -0.596 44.430 45.100 -0.123 0.000 0.965 134 G HN 0.587 nan 8.290 nan 0.000 0.480 135 R N -0.030 120.316 120.500 -0.257 0.000 2.771 135 R HA 0.691 5.030 4.340 -0.002 0.000 0.274 135 R C -1.047 175.173 176.300 -0.132 0.000 0.987 135 R CA -0.765 55.112 56.100 -0.372 0.000 0.908 135 R CB 2.122 31.925 30.300 -0.829 0.000 1.213 135 R HN 0.518 nan 8.270 nan 0.000 0.468 136 S N 1.817 117.492 115.700 -0.041 0.000 2.503 136 S HA 0.538 5.007 4.470 -0.002 0.000 0.301 136 S C -0.003 174.825 174.600 0.381 0.000 1.087 136 S CA -0.788 57.456 58.200 0.073 0.000 1.042 136 S CB 1.378 64.530 63.200 -0.078 0.000 1.043 136 S HN 0.299 nan 8.310 nan 0.000 0.489 137 I N 2.799 123.726 120.570 0.596 0.000 2.312 137 I HA 0.288 4.457 4.170 -0.002 0.000 0.291 137 I C 0.843 177.240 176.117 0.465 0.000 1.031 137 I CA -0.375 61.165 61.300 0.400 0.000 1.293 137 I CB 0.320 38.364 38.000 0.073 0.000 1.403 137 I HN 0.651 nan 8.210 nan 0.000 0.484 138 R N 4.280 124.989 120.500 0.347 0.000 2.623 138 R HA 0.302 4.641 4.340 -0.002 0.000 0.271 138 R C 1.036 177.430 176.300 0.157 0.000 1.043 138 R CA 1.185 57.432 56.100 0.246 0.000 1.083 138 R CB 0.332 30.746 30.300 0.189 0.000 0.974 138 R HN 0.950 nan 8.270 nan 0.000 0.436 139 G N 2.645 111.459 108.800 0.024 0.000 2.176 139 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.232 139 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.232 139 G C -0.477 174.135 174.900 -0.480 0.000 0.986 139 G CA -0.066 44.894 45.100 -0.232 0.000 0.643 139 G HN 0.486 nan 8.290 nan 0.000 0.522 140 F N 0.424 120.437 119.950 0.104 0.000 2.546 140 F HA 0.652 5.179 4.527 -0.000 0.000 0.320 140 F C 1.163 177.057 175.800 0.157 0.000 1.076 140 F CA -1.110 56.939 58.000 0.080 0.000 0.928 140 F CB 1.266 40.239 39.000 -0.045 0.000 1.189 140 F HN 0.132 nan 8.300 nan 0.000 0.465 141 C N 2.757 122.245 119.300 0.313 0.000 2.700 141 C HA 0.353 4.811 4.460 -0.002 0.000 0.397 141 C C 0.720 175.902 174.990 0.319 0.000 1.301 141 C CA -0.847 58.318 59.018 0.246 0.000 2.219 141 C CB -0.271 27.599 27.740 0.217 0.000 2.699 141 C HN 0.530 nan 8.230 nan 0.000 0.669 142 L N 2.798 124.105 121.223 0.140 0.000 2.466 142 L HA 0.209 4.548 4.340 -0.002 0.000 0.257 142 L C -1.306 175.630 176.870 0.109 0.000 1.189 142 L CA -1.220 53.651 54.840 0.053 0.000 0.813 142 L CB 0.035 42.026 42.059 -0.113 0.000 1.118 142 L HN 0.414 nan 8.230 nan 0.000 0.471 143 P HA -0.109 nan 4.420 nan 0.000 0.217 143 P C -1.541 175.828 177.300 0.114 0.000 1.148 143 P CA 1.288 64.464 63.100 0.126 0.000 0.828 143 P CB -0.635 31.136 31.700 0.120 0.000 0.783 144 P HA -0.160 nan 4.420 nan 0.000 0.219 144 P C 1.262 178.690 177.300 0.212 0.000 1.146 144 P CA 1.674 64.851 63.100 0.128 0.000 0.808 144 P CB -0.162 31.633 31.700 0.158 0.000 0.779 145 H N -2.023 117.091 119.070 0.073 0.000 3.205 145 H HA 0.145 4.699 4.556 -0.002 0.000 0.252 145 H C 0.164 175.557 175.328 0.108 0.000 1.015 145 H CA -0.400 55.724 56.048 0.127 0.000 1.192 145 H CB -0.406 29.420 29.762 0.106 0.000 1.474 145 H HN 0.070 nan 8.280 nan 0.000 0.484 146 C N 2.460 121.822 119.300 0.105 0.000 2.657 146 C HA 0.517 4.976 4.460 -0.002 0.000 0.420 146 C C 1.322 176.318 174.990 0.010 0.000 1.323 146 C CA -0.345 58.705 59.018 0.054 0.000 1.894 146 C CB -0.353 27.452 27.740 0.110 0.000 2.681 146 C HN 0.648 nan 8.230 nan 0.000 0.613 147 S N 3.260 118.954 115.700 -0.010 0.000 2.600 147 S HA 0.273 4.742 4.470 -0.002 0.000 0.265 147 S C 1.139 175.746 174.600 0.011 0.000 1.325 147 S CA -0.349 57.850 58.200 -0.003 0.000 1.002 147 S CB 0.482 63.677 63.200 -0.008 0.000 0.921 147 S HN 0.872 nan 8.310 nan 0.000 0.554 148 R N 1.009 121.518 120.500 0.015 0.000 2.103 148 R HA -0.104 4.235 4.340 -0.002 0.000 0.242 148 R C 2.479 178.775 176.300 -0.007 0.000 1.142 148 R CA 1.647 57.751 56.100 0.007 0.000 0.960 148 R CB -1.256 29.053 30.300 0.015 0.000 0.858 148 R HN 0.889 nan 8.270 nan 0.000 0.439 149 G N 0.884 109.687 108.800 0.005 0.000 2.421 149 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 149 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 149 G C 1.090 175.998 174.900 0.014 0.000 1.171 149 G CA 0.655 45.762 45.100 0.011 0.000 0.775 149 G HN 0.353 nan 8.290 nan 0.000 0.543 150 E N -0.157 120.068 120.200 0.042 0.000 2.058 150 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 150 E C 2.547 179.050 176.600 -0.162 0.000 0.997 150 E CA 0.700 57.146 56.400 0.075 0.000 0.801 150 E CB -0.156 29.650 29.700 0.176 0.000 0.746 150 E HN 0.320 nan 8.360 nan 0.000 0.450 151 R N 1.008 121.435 120.500 -0.122 0.000 2.091 151 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 151 R C 2.312 178.492 176.300 -0.200 0.000 1.136 151 R CA 1.416 57.412 56.100 -0.173 0.000 0.959 151 R CB 0.014 30.268 30.300 -0.077 0.000 0.856 151 R HN 0.041 nan 8.270 nan 0.000 0.437 152 R N -0.378 120.041 120.500 -0.136 0.000 2.096 152 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 152 R C 2.297 178.490 176.300 -0.178 0.000 1.127 152 R CA 1.382 57.409 56.100 -0.122 0.000 0.968 152 R CB -0.281 29.979 30.300 -0.067 0.000 0.861 152 R HN 0.243 nan 8.270 nan 0.000 0.440 153 A N 1.052 123.747 122.820 -0.208 0.000 1.898 153 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 153 A C 2.125 179.400 177.584 -0.515 0.000 1.181 153 A CA 1.180 53.062 52.037 -0.258 0.000 0.620 153 A CB -0.439 18.509 19.000 -0.088 0.000 0.819 153 A HN 0.179 nan 8.150 nan 0.000 0.442 154 I N -0.571 119.546 120.570 -0.755 0.000 2.179 154 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 154 I C 2.586 178.424 176.117 -0.465 0.000 1.088 154 I CA 1.835 62.643 61.300 -0.821 0.000 1.357 154 I CB -0.286 37.165 38.000 -0.915 0.000 1.051 154 I HN 0.529 nan 8.210 nan 0.000 0.409 155 E N 1.403 121.408 120.200 -0.324 0.000 2.077 155 E HA -0.298 4.051 4.350 -0.002 0.000 0.193 155 E C 2.244 178.695 176.600 -0.248 0.000 0.989 155 E CA 1.375 57.640 56.400 -0.225 0.000 0.800 155 E CB 0.015 29.638 29.700 -0.129 0.000 0.746 155 E HN 0.329 nan 8.360 nan 0.000 0.452 156 K N 0.383 120.650 120.400 -0.222 0.000 2.026 156 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 156 K C 2.313 178.802 176.600 -0.185 0.000 1.048 156 K CA 1.226 57.404 56.287 -0.181 0.000 0.929 156 K CB -0.101 32.320 32.500 -0.131 0.000 0.713 156 K HN 0.167 nan 8.250 nan 0.000 0.439 157 L N 0.480 121.556 121.223 -0.245 0.000 2.083 157 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 157 L C 2.447 179.302 176.870 -0.025 0.000 1.083 157 L CA 1.113 55.831 54.840 -0.204 0.000 0.752 157 L CB -0.299 41.461 42.059 -0.499 0.000 0.899 157 L HN 0.144 nan 8.230 nan 0.000 0.433 158 S N -0.622 115.025 115.700 -0.089 0.000 2.368 158 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 158 S C 2.045 176.548 174.600 -0.162 0.000 1.029 158 S CA 1.047 59.266 58.200 0.031 0.000 0.988 158 S CB -0.155 63.020 63.200 -0.040 0.000 0.838 158 S HN 0.146 nan 8.310 nan 0.000 0.462 159 V N 1.947 121.690 119.914 -0.285 0.000 2.407 159 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 159 V C 2.501 178.462 176.094 -0.222 0.000 1.055 159 V CA 2.046 64.116 62.300 -0.384 0.000 1.049 159 V CB -0.615 30.886 31.823 -0.537 0.000 0.662 159 V HN 0.575 nan 8.190 nan 0.000 0.455 160 E N 0.580 120.691 120.200 -0.148 0.000 2.072 160 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 160 E C 2.175 178.711 176.600 -0.106 0.000 0.985 160 E CA 1.404 57.749 56.400 -0.091 0.000 0.801 160 E CB -0.285 29.386 29.700 -0.050 0.000 0.750 160 E HN 0.529 nan 8.360 nan 0.000 0.452 161 A N 1.143 123.888 122.820 -0.125 0.000 1.877 161 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 161 A C 2.244 179.634 177.584 -0.324 0.000 1.186 161 A CA 1.345 53.237 52.037 -0.242 0.000 0.620 161 A CB -0.761 17.961 19.000 -0.463 0.000 0.822 161 A HN 0.341 nan 8.150 nan 0.000 0.443 162 L N -0.528 120.438 121.223 -0.428 0.000 2.131 162 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 162 L C 2.652 179.357 176.870 -0.276 0.000 1.092 162 L CA 0.938 55.379 54.840 -0.665 0.000 0.759 162 L CB -0.668 40.631 42.059 -1.266 0.000 0.903 162 L HN 0.488 nan 8.230 nan 0.000 0.435 163 G N -1.454 107.280 108.800 -0.111 0.000 2.559 163 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.216 163 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.216 163 G C 1.591 176.502 174.900 0.019 0.000 1.126 163 G CA 0.679 45.803 45.100 0.040 0.000 0.778 163 G HN 0.337 nan 8.290 nan 0.000 0.543 164 S N -0.272 115.401 115.700 -0.045 0.000 2.517 164 S HA 0.289 4.758 4.470 -0.002 0.000 0.214 164 S C 0.895 175.475 174.600 -0.033 0.000 0.991 164 S CA -0.486 57.689 58.200 -0.042 0.000 0.906 164 S CB 0.106 63.261 63.200 -0.075 0.000 0.789 164 S HN 0.215 nan 8.310 nan 0.000 0.513 165 L N 1.728 122.936 121.223 -0.025 0.000 2.456 165 L HA 0.423 4.762 4.340 -0.002 0.000 0.272 165 L C 0.920 177.837 176.870 0.078 0.000 1.189 165 L CA -0.350 54.499 54.840 0.016 0.000 0.846 165 L CB 0.383 42.471 42.059 0.048 0.000 1.111 165 L HN 0.215 nan 8.230 nan 0.000 0.475 166 G N 0.201 109.030 108.800 0.049 0.000 3.022 166 G HA2 0.634 4.593 3.960 -0.002 0.000 0.284 166 G HA3 0.634 4.593 3.960 -0.002 0.000 0.284 166 G C -0.079 174.845 174.900 0.041 0.000 1.375 166 G CA -0.136 44.994 45.100 0.050 0.000 0.902 166 G HN 0.960 nan 8.290 nan 0.000 0.538 167 G N 0.237 109.055 108.800 0.031 0.000 2.583 167 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.292 167 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.292 167 G C 1.027 175.948 174.900 0.035 0.000 1.203 167 G CA 1.558 46.671 45.100 0.021 0.000 0.987 167 G HN 1.235 nan 8.290 nan 0.000 0.554 168 D N 0.130 120.542 120.400 0.021 0.000 2.221 168 D HA 0.017 4.656 4.640 -0.002 0.000 0.204 168 D C 2.241 178.580 176.300 0.064 0.000 0.982 168 D CA 1.576 55.594 54.000 0.030 0.000 0.857 168 D CB -0.151 40.649 40.800 0.001 0.000 0.934 168 D HN 0.384 nan 8.370 nan 0.000 0.475 169 L N -0.370 120.899 121.223 0.077 0.000 2.653 169 L HA 0.192 4.531 4.340 -0.002 0.000 0.231 169 L C 0.561 177.621 176.870 0.317 0.000 1.153 169 L CA -0.504 54.457 54.840 0.200 0.000 0.933 169 L CB -0.116 42.014 42.059 0.118 0.000 1.175 169 L HN -0.107 nan 8.230 nan 0.000 0.473 170 K N 1.489 122.003 120.400 0.189 0.000 2.484 170 K HA 0.339 4.658 4.320 -0.002 0.000 0.280 170 K C 0.275 176.959 176.600 0.139 0.000 1.013 170 K CA 0.471 56.869 56.287 0.184 0.000 1.029 170 K CB 0.614 33.172 32.500 0.096 0.000 0.902 170 K HN 0.131 nan 8.250 nan 0.000 0.481 171 G N 2.709 111.609 108.800 0.167 0.000 2.947 171 G HA2 0.468 4.426 3.960 -0.002 0.000 0.293 171 G HA3 0.468 4.426 3.960 -0.002 0.000 0.293 171 G C -1.564 173.205 174.900 -0.219 0.000 1.243 171 G CA -0.670 44.270 45.100 -0.266 0.000 0.802 171 G HN 0.592 nan 8.290 nan 0.000 0.560 172 K N -1.168 118.859 120.400 -0.622 0.000 2.527 172 K HA 0.552 4.871 4.320 -0.002 0.000 0.260 172 K C -2.183 174.197 176.600 -0.367 0.000 0.937 172 K CA -0.817 55.238 56.287 -0.387 0.000 0.826 172 K CB 2.544 34.770 32.500 -0.456 0.000 1.359 172 K HN 0.486 nan 8.250 nan 0.000 0.434 173 Y N 2.645 122.801 120.300 -0.240 0.000 2.361 173 Y HA 0.429 4.978 4.550 -0.002 0.000 0.332 173 Y C -1.672 174.002 175.900 -0.377 0.000 1.101 173 Y CA -0.492 57.568 58.100 -0.065 0.000 1.137 173 Y CB 0.995 39.528 38.460 0.122 0.000 1.207 173 Y HN 0.504 nan 8.280 nan 0.000 0.463 174 Y N 4.549 124.526 120.300 -0.538 0.000 2.426 174 Y HA 0.629 5.177 4.550 -0.002 0.000 0.325 174 Y C 0.172 175.584 175.900 -0.814 0.000 0.989 174 Y CA -1.021 56.784 58.100 -0.492 0.000 1.284 174 Y CB 0.890 39.221 38.460 -0.215 0.000 1.104 174 Y HN 0.813 nan 8.280 nan 0.000 0.481 175 A N 3.507 125.941 122.820 -0.644 0.000 2.440 175 A HA 0.266 4.585 4.320 -0.002 0.000 0.251 175 A C 1.038 178.484 177.584 -0.229 0.000 1.089 175 A CA -0.253 51.532 52.037 -0.420 0.000 0.779 175 A CB 0.441 19.359 19.000 -0.137 0.000 1.022 175 A HN 1.040 nan 8.150 nan 0.000 0.492 176 L N 2.004 123.089 121.223 -0.231 0.000 2.141 176 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 176 L C 2.790 179.574 176.870 -0.144 0.000 1.094 176 L CA 1.830 56.536 54.840 -0.223 0.000 0.763 176 L CB -0.579 41.291 42.059 -0.315 0.000 0.908 176 L HN 0.985 nan 8.230 nan 0.000 0.437 177 R N 1.179 121.606 120.500 -0.123 0.000 2.115 177 R HA -0.119 4.220 4.340 -0.002 0.000 0.230 177 R C 1.052 177.322 176.300 -0.048 0.000 1.111 177 R CA 1.696 57.749 56.100 -0.077 0.000 0.976 177 R CB -0.615 29.648 30.300 -0.062 0.000 0.870 177 R HN 0.609 nan 8.270 nan 0.000 0.445 178 N N 0.178 118.849 118.700 -0.048 0.000 2.235 178 N HA 0.087 4.825 4.740 -0.002 0.000 0.231 178 N C -0.099 175.398 175.510 -0.021 0.000 1.177 178 N CA -0.337 52.697 53.050 -0.026 0.000 0.874 178 N CB 0.352 38.830 38.487 -0.016 0.000 1.097 178 N HN 0.094 nan 8.380 nan 0.000 0.518 179 M N 3.065 122.644 119.600 -0.034 0.000 2.284 179 M HA -0.031 4.448 4.480 -0.002 0.000 0.351 179 M C 0.616 176.909 176.300 -0.013 0.000 1.443 179 M CA 0.435 55.723 55.300 -0.020 0.000 1.031 179 M CB 0.557 33.122 32.600 -0.058 0.000 1.893 179 M HN 0.254 nan 8.290 nan 0.000 0.456 180 T N 0.588 115.145 114.554 0.005 0.000 2.828 180 T HA 0.141 4.489 4.350 -0.002 0.000 0.290 180 T C 0.683 175.374 174.700 -0.015 0.000 1.019 180 T CA -0.790 61.309 62.100 -0.000 0.000 1.031 180 T CB 0.753 69.628 68.868 0.012 0.000 1.001 180 T HN 0.651 nan 8.240 nan 0.000 0.531 181 D N 1.024 121.415 120.400 -0.015 0.000 2.117 181 D HA -0.028 4.611 4.640 -0.002 0.000 0.197 181 D C 2.350 178.634 176.300 -0.027 0.000 0.987 181 D CA 1.750 55.737 54.000 -0.022 0.000 0.829 181 D CB -0.793 39.997 40.800 -0.017 0.000 0.961 181 D HN 0.749 nan 8.370 nan 0.000 0.460 182 A N 0.828 123.637 122.820 -0.018 0.000 1.902 182 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 182 A C 2.094 179.657 177.584 -0.036 0.000 1.181 182 A CA 1.568 53.593 52.037 -0.020 0.000 0.623 182 A CB -0.569 18.427 19.000 -0.007 0.000 0.818 182 A HN 0.194 nan 8.150 nan 0.000 0.443 183 E N -0.884 119.297 120.200 -0.032 0.000 2.077 183 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 183 E C 2.285 178.807 176.600 -0.129 0.000 0.989 183 E CA 1.404 57.759 56.400 -0.075 0.000 0.800 183 E CB -0.141 29.550 29.700 -0.014 0.000 0.746 183 E HN 0.791 nan 8.360 nan 0.000 0.452 184 Q N 0.535 120.279 119.800 -0.093 0.000 2.050 184 Q HA -0.280 4.059 4.340 -0.002 0.000 0.202 184 Q C 2.237 178.184 176.000 -0.088 0.000 0.980 184 Q CA 1.762 57.506 55.803 -0.097 0.000 0.840 184 Q CB 0.019 28.712 28.738 -0.074 0.000 0.898 184 Q HN 0.052 nan 8.270 nan 0.000 0.424 185 Q N 0.178 119.936 119.800 -0.070 0.000 2.119 185 Q HA -0.222 4.117 4.340 -0.002 0.000 0.201 185 Q C 1.821 177.777 176.000 -0.075 0.000 0.972 185 Q CA 1.962 57.727 55.803 -0.063 0.000 0.847 185 Q CB -0.166 28.544 28.738 -0.047 0.000 0.903 185 Q HN 0.353 nan 8.270 nan 0.000 0.433 186 Q N -0.247 119.501 119.800 -0.087 0.000 2.046 186 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 186 Q C 1.860 177.774 176.000 -0.144 0.000 0.975 186 Q CA 1.648 57.388 55.803 -0.105 0.000 0.836 186 Q CB -0.313 28.365 28.738 -0.100 0.000 0.896 186 Q HN 0.546 nan 8.270 nan 0.000 0.428 187 L N -0.322 120.812 121.223 -0.148 0.000 2.131 187 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 187 L C 2.273 179.104 176.870 -0.066 0.000 1.092 187 L CA 0.854 55.631 54.840 -0.105 0.000 0.759 187 L CB -0.423 41.590 42.059 -0.076 0.000 0.903 187 L HN 0.278 nan 8.230 nan 0.000 0.435 188 I N -0.203 120.325 120.570 -0.071 0.000 2.179 188 I HA -0.290 3.878 4.170 -0.002 0.000 0.242 188 I C 2.092 178.170 176.117 -0.065 0.000 1.088 188 I CA 1.231 62.490 61.300 -0.068 0.000 1.357 188 I CB -0.423 37.533 38.000 -0.074 0.000 1.051 188 I HN 0.230 nan 8.210 nan 0.000 0.409 189 D N 0.920 121.282 120.400 -0.063 0.000 2.149 189 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 189 D C 1.669 177.972 176.300 0.005 0.000 0.990 189 D CA 1.301 55.285 54.000 -0.026 0.000 0.839 189 D CB -0.419 40.343 40.800 -0.064 0.000 0.948 189 D HN 0.335 nan 8.370 nan 0.000 0.460 190 D N -0.479 119.808 120.400 -0.189 0.000 2.347 190 D HA -0.075 4.564 4.640 -0.002 0.000 0.215 190 D C 0.085 176.165 176.300 -0.367 0.000 0.976 190 D CA 0.473 54.138 54.000 -0.559 0.000 0.884 190 D CB -0.052 40.031 40.800 -1.195 0.000 0.915 190 D HN 0.278 nan 8.370 nan 0.000 0.526 191 H N -2.073 116.871 119.070 -0.211 0.000 2.886 191 H HA -0.170 4.385 4.556 -0.002 0.000 0.294 191 H C 0.323 175.873 175.328 0.369 0.000 1.246 191 H CA 0.040 56.123 56.048 0.058 0.000 1.142 191 H CB -2.142 27.663 29.762 0.072 0.000 1.358 191 H HN 0.157 nan 8.280 nan 0.000 0.406 192 F N -1.082 119.007 119.950 0.231 0.000 2.706 192 F HA 0.296 4.822 4.527 -0.002 0.000 0.308 192 F C 1.123 177.171 175.800 0.413 0.000 1.095 192 F CA -0.588 57.615 58.000 0.337 0.000 1.244 192 F CB 0.265 39.353 39.000 0.148 0.000 1.063 192 F HN 0.121 nan 8.300 nan 0.000 0.582 193 L N 1.357 122.785 121.223 0.341 0.000 2.395 193 L HA 0.365 4.704 4.340 -0.002 0.000 0.269 193 L C -0.413 176.441 176.870 -0.027 0.000 1.133 193 L CA -0.463 54.407 54.840 0.051 0.000 0.812 193 L CB 0.395 42.425 42.059 -0.047 0.000 1.125 193 L HN 0.009 nan 8.230 nan 0.000 0.452 194 F N 0.886 120.574 119.950 -0.437 0.000 2.522 194 F HA 0.702 5.228 4.527 -0.002 0.000 0.324 194 F C -0.542 175.153 175.800 -0.175 0.000 1.077 194 F CA -1.052 56.633 58.000 -0.525 0.000 0.944 194 F CB 0.808 39.171 39.000 -1.063 0.000 1.175 194 F HN 0.343 nan 8.300 nan 0.000 0.468 195 D N 0.724 121.158 120.400 0.057 0.000 2.385 195 D HA 0.193 4.832 4.640 -0.002 0.000 0.254 195 D C -0.871 175.384 176.300 -0.075 0.000 1.053 195 D CA -0.784 53.220 54.000 0.006 0.000 0.992 195 D CB 1.575 42.344 40.800 -0.051 0.000 1.145 195 D HN 0.637 nan 8.370 nan 0.000 0.523 196 K N 1.037 121.164 120.400 -0.455 0.000 2.511 196 K HA 0.065 4.384 4.320 -0.002 0.000 0.280 196 K C -2.269 173.938 176.600 -0.654 0.000 1.008 196 K CA -0.824 54.685 56.287 -1.297 0.000 1.050 196 K CB 0.058 31.833 32.500 -1.208 0.000 0.889 196 K HN 0.040 nan 8.250 nan 0.000 0.484 197 P HA -0.100 nan 4.420 nan 0.000 0.266 197 P C 0.141 177.323 177.300 -0.196 0.000 1.195 197 P CA -0.178 62.762 63.100 -0.266 0.000 0.768 197 P CB 0.726 32.320 31.700 -0.178 0.000 0.838 198 V N -0.640 119.209 119.914 -0.108 0.000 3.556 198 V HA 0.154 4.273 4.120 -0.002 0.000 0.287 198 V C 0.802 176.876 176.094 -0.032 0.000 1.422 198 V CA 0.189 62.446 62.300 -0.071 0.000 1.038 198 V CB -0.145 31.643 31.823 -0.058 0.000 0.850 198 V HN 0.495 nan 8.190 nan 0.000 0.437 199 S N 3.102 118.791 115.700 -0.019 0.000 2.525 199 S HA 0.248 4.717 4.470 -0.002 0.000 0.285 199 S C -0.711 173.898 174.600 0.015 0.000 1.283 199 S CA -0.398 57.806 58.200 0.006 0.000 1.072 199 S CB 1.040 64.251 63.200 0.018 0.000 0.867 199 S HN 0.464 nan 8.310 nan 0.000 0.492 200 P HA -0.039 nan 4.420 nan 0.000 0.226 200 P C 1.314 178.641 177.300 0.044 0.000 1.153 200 P CA 0.794 63.913 63.100 0.032 0.000 0.777 200 P CB -0.026 31.690 31.700 0.026 0.000 0.794 201 L N -1.380 119.869 121.223 0.043 0.000 2.056 201 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 201 L C 2.612 179.517 176.870 0.058 0.000 1.078 201 L CA 1.266 56.137 54.840 0.051 0.000 0.749 201 L CB -1.045 41.044 42.059 0.051 0.000 0.901 201 L HN -0.057 nan 8.230 nan 0.000 0.433 202 L N -0.496 120.758 121.223 0.052 0.000 2.068 202 L HA -0.150 4.189 4.340 -0.002 0.000 0.204 202 L C 2.538 179.448 176.870 0.066 0.000 1.076 202 L CA 0.909 55.782 54.840 0.056 0.000 0.753 202 L CB -0.388 41.696 42.059 0.042 0.000 0.910 202 L HN 0.214 nan 8.230 nan 0.000 0.439 203 L N -0.030 121.232 121.223 0.065 0.000 2.083 203 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 203 L C 2.746 179.719 176.870 0.171 0.000 1.083 203 L CA 1.092 55.994 54.840 0.102 0.000 0.752 203 L CB -0.676 41.429 42.059 0.077 0.000 0.899 203 L HN 0.242 nan 8.230 nan 0.000 0.433 204 A N -0.317 122.587 122.820 0.140 0.000 2.172 204 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 204 A C 2.366 180.021 177.584 0.117 0.000 1.154 204 A CA 1.513 53.655 52.037 0.175 0.000 0.701 204 A CB -0.446 18.622 19.000 0.113 0.000 0.789 204 A HN 0.521 nan 8.150 nan 0.000 0.465 205 S N -2.385 113.349 115.700 0.057 0.000 2.548 205 S HA 0.380 4.849 4.470 -0.002 0.000 0.215 205 S C 1.432 175.962 174.600 -0.117 0.000 0.976 205 S CA 1.027 59.230 58.200 0.004 0.000 0.908 205 S CB -0.141 63.095 63.200 0.060 0.000 0.781 205 S HN 1.805 nan 8.310 nan 0.000 0.519 206 G N 1.858 110.532 108.800 -0.209 0.000 2.176 206 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.253 206 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.253 206 G C 0.689 175.562 174.900 -0.046 0.000 0.979 206 G CA 0.511 45.380 45.100 -0.385 0.000 0.641 206 G HN 0.785 nan 8.290 nan 0.000 0.530 207 M N -0.388 119.241 119.600 0.047 0.000 2.476 207 M HA 0.633 5.112 4.480 -0.002 0.000 0.262 207 M C 1.987 178.402 176.300 0.192 0.000 1.079 207 M CA 2.183 57.553 55.300 0.117 0.000 1.104 207 M CB -0.215 32.454 32.600 0.114 0.000 1.409 207 M HN 0.880 nan 8.290 nan 0.000 0.467 208 A N 0.400 123.334 122.820 0.191 0.000 2.337 208 A HA 0.299 4.618 4.320 -0.002 0.000 0.227 208 A C 0.652 178.430 177.584 0.323 0.000 1.259 208 A CA -0.509 51.690 52.037 0.269 0.000 0.870 208 A CB -0.501 18.558 19.000 0.097 0.000 0.927 208 A HN 0.504 nan 8.150 nan 0.000 0.497 209 R N 1.130 121.784 120.500 0.258 0.000 2.698 209 R HA 0.114 4.453 4.340 -0.002 0.000 0.266 209 R C -0.199 176.242 176.300 0.235 0.000 1.026 209 R CA 0.641 56.883 56.100 0.236 0.000 1.102 209 R CB 0.057 30.468 30.300 0.185 0.000 0.978 209 R HN 0.415 nan 8.270 nan 0.000 0.436 210 D N -0.449 120.072 120.400 0.202 0.000 3.059 210 D HA -0.244 4.395 4.640 -0.002 0.000 0.220 210 D C -0.478 175.921 176.300 0.166 0.000 1.169 210 D CA 0.852 54.942 54.000 0.150 0.000 0.902 210 D CB -0.906 39.948 40.800 0.090 0.000 1.116 210 D HN 0.579 nan 8.370 nan 0.000 0.417 211 W N 2.570 123.908 121.300 0.063 0.000 2.257 211 W HA 0.086 4.745 4.660 -0.002 0.000 0.337 211 W C -1.418 175.123 176.519 0.038 0.000 1.321 211 W CA -0.263 57.116 57.345 0.057 0.000 1.267 211 W CB 0.343 29.839 29.460 0.060 0.000 1.187 211 W HN 0.005 nan 8.180 nan 0.000 0.565 212 P HA 0.006 nan 4.420 nan 0.000 0.266 212 P C -0.141 176.881 177.300 -0.464 0.000 1.561 212 P CA -0.054 62.588 63.100 -0.763 0.000 1.089 212 P CB -0.035 31.381 31.700 -0.473 0.000 1.534 213 D N 1.697 121.962 120.400 -0.226 0.000 2.531 213 D HA 0.070 4.709 4.640 -0.002 0.000 0.239 213 D C 0.954 177.162 176.300 -0.153 0.000 1.144 213 D CA 1.165 55.084 54.000 -0.135 0.000 0.869 213 D CB 0.515 41.282 40.800 -0.055 0.000 1.160 213 D HN 0.240 nan 8.370 nan 0.000 0.484 214 A N 3.085 125.842 122.820 -0.105 0.000 2.899 214 A HA -0.279 4.040 4.320 -0.002 0.000 0.257 214 A C 0.298 177.849 177.584 -0.056 0.000 1.335 214 A CA 1.077 53.076 52.037 -0.064 0.000 0.924 214 A CB -1.322 17.634 19.000 -0.074 0.000 1.105 214 A HN 0.597 nan 8.150 nan 0.000 0.765 215 R N -0.494 119.927 120.500 -0.133 0.000 2.428 215 R HA 0.708 5.047 4.340 -0.002 0.000 0.294 215 R C 0.685 177.011 176.300 0.043 0.000 1.000 215 R CA 0.814 56.868 56.100 -0.077 0.000 0.960 215 R CB 1.575 31.633 30.300 -0.404 0.000 1.076 215 R HN 1.151 nan 8.270 nan 0.000 0.475 216 G N 0.935 109.892 108.800 0.262 0.000 2.559 216 G HA2 0.558 4.517 3.960 -0.002 0.000 0.291 216 G HA3 0.558 4.517 3.960 -0.002 0.000 0.291 216 G C -1.532 173.603 174.900 0.392 0.000 1.424 216 G CA -0.668 44.517 45.100 0.141 0.000 0.786 216 G HN 0.392 nan 8.290 nan 0.000 0.485 217 I N 0.120 120.816 120.570 0.210 0.000 2.447 217 I HA 0.429 4.598 4.170 -0.002 0.000 0.287 217 I C -1.161 175.285 176.117 0.549 0.000 1.023 217 I CA -0.440 61.140 61.300 0.466 0.000 1.083 217 I CB 2.286 40.478 38.000 0.320 0.000 1.245 217 I HN 0.630 nan 8.210 nan 0.000 0.434 218 W N 7.660 129.222 121.300 0.437 0.000 2.606 218 W HA 0.633 5.293 4.660 -0.001 0.000 0.332 218 W C -0.862 175.805 176.519 0.247 0.000 1.052 218 W CA -0.107 57.441 57.345 0.339 0.000 1.223 218 W CB 1.013 30.644 29.460 0.286 0.000 1.383 218 W HN 0.632 nan 8.180 nan 0.000 0.524 219 H N 1.828 120.484 119.070 -0.689 0.000 3.046 219 H HA 0.452 5.007 4.556 -0.002 0.000 0.361 219 H C -0.612 174.008 175.328 -1.180 0.000 1.235 219 H CA -1.289 54.293 56.048 -0.777 0.000 1.146 219 H CB 0.608 30.158 29.762 -0.353 0.000 1.859 219 H HN 0.444 nan 8.280 nan 0.000 0.548 220 N N 0.878 119.213 118.700 -0.607 0.000 2.467 220 N HA -0.003 4.736 4.740 -0.002 0.000 0.262 220 N C -0.133 175.385 175.510 0.013 0.000 1.234 220 N CA -0.153 52.718 53.050 -0.299 0.000 0.952 220 N CB 0.504 39.042 38.487 0.085 0.000 1.158 220 N HN 0.737 nan 8.380 nan 0.000 0.463 221 D N -0.001 120.400 120.400 0.003 0.000 2.182 221 D HA -0.134 4.505 4.640 -0.002 0.000 0.201 221 D C 0.615 176.996 176.300 0.135 0.000 0.986 221 D CA 1.128 55.177 54.000 0.081 0.000 0.847 221 D CB -0.166 40.661 40.800 0.045 0.000 0.942 221 D HN 0.538 nan 8.370 nan 0.000 0.467 222 N N 0.701 119.475 118.700 0.123 0.000 2.515 222 N HA -0.038 4.701 4.740 -0.002 0.000 0.185 222 N C 0.011 175.609 175.510 0.148 0.000 1.109 222 N CA 0.201 53.320 53.050 0.116 0.000 0.903 222 N CB 0.148 38.693 38.487 0.097 0.000 0.969 222 N HN 0.242 nan 8.380 nan 0.000 0.450 223 K N -0.702 119.830 120.400 0.221 0.000 3.096 223 K HA -0.153 4.165 4.320 -0.002 0.000 0.266 223 K C 0.100 176.873 176.600 0.288 0.000 1.043 223 K CA 1.057 57.526 56.287 0.304 0.000 0.758 223 K CB -2.221 30.391 32.500 0.187 0.000 1.260 223 K HN 0.420 nan 8.250 nan 0.000 0.481 224 T N -2.897 111.797 114.554 0.233 0.000 3.043 224 T HA 0.299 4.648 4.350 -0.002 0.000 0.272 224 T C -0.204 174.680 174.700 0.307 0.000 0.990 224 T CA -0.343 61.890 62.100 0.222 0.000 0.897 224 T CB 0.140 69.111 68.868 0.171 0.000 1.111 224 T HN 0.197 nan 8.240 nan 0.000 0.529 225 F N 1.589 121.586 119.950 0.078 0.000 2.585 225 F HA 0.727 5.253 4.527 -0.002 0.000 0.319 225 F C -1.939 173.913 175.800 0.087 0.000 1.165 225 F CA -2.188 55.883 58.000 0.119 0.000 0.949 225 F CB 1.986 41.118 39.000 0.220 0.000 1.218 225 F HN 0.075 nan 8.300 nan 0.000 0.453 226 L N 6.801 127.820 121.223 -0.339 0.000 2.410 226 L HA 0.883 5.222 4.340 -0.002 0.000 0.270 226 L C -1.809 174.881 176.870 -0.300 0.000 0.983 226 L CA -0.642 53.991 54.840 -0.344 0.000 0.822 226 L CB 2.036 43.722 42.059 -0.621 0.000 1.285 226 L HN 0.330 nan 8.230 nan 0.000 0.409 227 V N 3.887 123.834 119.914 0.055 0.000 2.577 227 V HA 0.488 4.607 4.120 -0.002 0.000 0.303 227 V C -1.211 175.119 176.094 0.394 0.000 1.042 227 V CA -0.491 61.850 62.300 0.068 0.000 0.872 227 V CB 1.796 33.646 31.823 0.045 0.000 0.998 227 V HN 0.673 nan 8.190 nan 0.000 0.423 228 W N 4.864 126.224 121.300 0.101 0.000 2.433 228 W HA 0.702 5.361 4.660 -0.002 0.000 0.315 228 W C -0.329 176.234 176.519 0.073 0.000 1.087 228 W CA -1.481 55.948 57.345 0.140 0.000 1.205 228 W CB 1.171 30.565 29.460 -0.110 0.000 1.288 228 W HN 0.326 nan 8.180 nan 0.000 0.504 229 I N 4.706 125.509 120.570 0.389 0.000 2.378 229 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 229 I C 0.179 176.390 176.117 0.156 0.000 0.992 229 I CA -0.758 60.681 61.300 0.232 0.000 1.154 229 I CB 1.149 39.295 38.000 0.243 0.000 1.315 229 I HN 0.411 nan 8.210 nan 0.000 0.448 230 N N 3.441 122.193 118.700 0.087 0.000 2.747 230 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 230 N C 0.561 176.106 175.510 0.058 0.000 1.107 230 N CA 0.976 54.064 53.050 0.063 0.000 0.707 230 N CB -0.688 37.803 38.487 0.006 0.000 1.054 230 N HN 0.763 nan 8.380 nan 0.000 0.555 231 E N 0.847 121.043 120.200 -0.007 0.000 3.145 231 E HA 0.088 4.437 4.350 -0.002 0.000 0.412 231 E C 0.968 177.628 176.600 0.099 0.000 0.371 231 E CA -0.034 56.364 56.400 -0.002 0.000 2.392 231 E CB 0.185 29.588 29.700 -0.496 0.000 2.126 231 E HN 0.315 nan 8.360 nan 0.000 0.483 232 E N 0.027 120.267 120.200 0.066 0.000 2.208 232 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 232 E C -0.136 176.495 176.600 0.050 0.000 0.988 232 E CA 0.622 57.067 56.400 0.075 0.000 0.828 232 E CB 0.297 30.040 29.700 0.071 0.000 0.763 232 E HN 0.223 nan 8.360 nan 0.000 0.478 233 D N -2.325 118.096 120.400 0.036 0.000 2.559 233 D HA 0.167 4.806 4.640 -0.002 0.000 0.250 233 D C 0.497 176.836 176.300 0.065 0.000 1.135 233 D CA -0.511 53.481 54.000 -0.013 0.000 0.955 233 D CB 0.834 41.602 40.800 -0.053 0.000 1.442 233 D HN 0.022 nan 8.370 nan 0.000 0.471 234 H N -0.393 118.675 119.070 -0.002 0.000 2.319 234 H HA -0.036 4.518 4.556 -0.002 0.000 0.297 234 H C 0.277 175.599 175.328 -0.009 0.000 1.097 234 H CA 0.901 56.934 56.048 -0.025 0.000 1.285 234 H CB 0.323 30.059 29.762 -0.043 0.000 1.368 234 H HN -0.005 nan 8.280 nan 0.000 0.495 235 L N 0.339 121.632 121.223 0.115 0.000 2.381 235 L HA 0.472 4.811 4.340 -0.002 0.000 0.268 235 L C -0.492 176.374 176.870 -0.006 0.000 0.997 235 L CA -0.640 54.235 54.840 0.059 0.000 0.818 235 L CB 2.606 44.692 42.059 0.045 0.000 1.310 235 L HN 0.050 nan 8.230 nan 0.000 0.416 236 R N 2.015 122.513 120.500 -0.004 0.000 2.534 236 R HA 0.733 5.072 4.340 -0.002 0.000 0.301 236 R C -1.439 174.750 176.300 -0.185 0.000 0.961 236 R CA -0.769 55.276 56.100 -0.092 0.000 0.871 236 R CB 2.674 32.930 30.300 -0.073 0.000 1.170 236 R HN 0.272 nan 8.270 nan 0.000 0.446 237 V N 5.132 124.926 119.914 -0.200 0.000 2.531 237 V HA 0.519 4.638 4.120 -0.002 0.000 0.301 237 V C -0.623 175.380 176.094 -0.151 0.000 1.034 237 V CA -0.753 61.389 62.300 -0.264 0.000 0.865 237 V CB 1.818 33.488 31.823 -0.254 0.000 0.995 237 V HN 0.588 nan 8.190 nan 0.000 0.424 238 I N 3.267 123.688 120.570 -0.249 0.000 2.478 238 I HA 0.487 4.656 4.170 -0.002 0.000 0.287 238 I C -0.066 176.075 176.117 0.039 0.000 1.042 238 I CA -0.097 61.148 61.300 -0.092 0.000 1.067 238 I CB 2.226 40.079 38.000 -0.245 0.000 1.233 238 I HN 0.549 nan 8.210 nan 0.000 0.431 239 S N 7.788 123.661 115.700 0.289 0.000 2.475 239 S HA 0.928 5.397 4.470 -0.002 0.000 0.298 239 S C -0.524 174.188 174.600 0.186 0.000 1.119 239 S CA -0.566 57.861 58.200 0.378 0.000 1.085 239 S CB 0.594 64.106 63.200 0.521 0.000 1.028 239 S HN 0.624 nan 8.310 nan 0.000 0.489 240 M N 3.161 122.859 119.600 0.163 0.000 2.578 240 M HA 0.605 5.084 4.480 -0.002 0.000 0.276 240 M C -1.909 174.446 176.300 0.092 0.000 1.245 240 M CA -0.775 54.581 55.300 0.093 0.000 0.871 240 M CB 1.932 34.573 32.600 0.069 0.000 1.722 240 M HN 0.529 nan 8.290 nan 0.000 0.473 241 Q N 1.342 121.172 119.800 0.049 0.000 2.353 241 Q HA 0.466 4.805 4.340 -0.002 0.000 0.275 241 Q C -1.502 174.501 176.000 0.005 0.000 1.029 241 Q CA -1.125 54.701 55.803 0.038 0.000 0.848 241 Q CB 3.332 32.096 28.738 0.044 0.000 1.390 241 Q HN 0.593 nan 8.270 nan 0.000 0.401 242 K N 0.905 121.303 120.400 -0.004 0.000 2.414 242 K HA 0.408 4.727 4.320 -0.002 0.000 0.272 242 K C 0.511 177.112 176.600 0.002 0.000 0.993 242 K CA 1.023 57.301 56.287 -0.016 0.000 0.964 242 K CB 0.479 32.966 32.500 -0.022 0.000 0.925 242 K HN 0.898 nan 8.250 nan 0.000 0.487 243 G N 0.819 109.622 108.800 0.006 0.000 2.627 243 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.214 243 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.214 243 G C 0.444 175.362 174.900 0.028 0.000 1.331 243 G CA -0.324 44.788 45.100 0.020 0.000 0.891 243 G HN 0.672 nan 8.290 nan 0.000 0.539 244 G N -0.532 108.290 108.800 0.036 0.000 3.277 244 G HA2 0.294 4.253 3.960 -0.002 0.000 0.243 244 G HA3 0.294 4.253 3.960 -0.002 0.000 0.243 244 G C 0.585 175.506 174.900 0.035 0.000 1.107 244 G CA 0.786 45.910 45.100 0.040 0.000 0.771 244 G HN 0.716 nan 8.290 nan 0.000 0.544 245 N N 1.400 120.121 118.700 0.035 0.000 2.968 245 N HA 0.118 4.857 4.740 -0.002 0.000 0.271 245 N C 1.482 177.020 175.510 0.047 0.000 1.174 245 N CA -0.382 52.692 53.050 0.039 0.000 1.096 245 N CB 0.695 39.206 38.487 0.039 0.000 1.403 245 N HN 0.085 nan 8.380 nan 0.000 0.522 246 M N 2.271 121.895 119.600 0.040 0.000 2.213 246 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 246 M C 1.787 178.139 176.300 0.087 0.000 1.062 246 M CA 1.604 56.928 55.300 0.041 0.000 1.105 246 M CB -0.056 32.546 32.600 0.003 0.000 1.385 246 M HN 0.192 nan 8.290 nan 0.000 0.417 247 K N 0.509 120.961 120.400 0.087 0.000 2.009 247 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 247 K C 1.748 178.427 176.600 0.130 0.000 1.049 247 K CA 2.209 58.572 56.287 0.127 0.000 0.929 247 K CB -0.474 32.079 32.500 0.088 0.000 0.714 247 K HN 0.598 nan 8.250 nan 0.000 0.440 248 E N -0.415 119.838 120.200 0.088 0.000 2.110 248 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 248 E C 1.910 178.567 176.600 0.095 0.000 0.988 248 E CA 1.297 57.740 56.400 0.073 0.000 0.804 248 E CB 0.010 29.742 29.700 0.053 0.000 0.745 248 E HN 0.083 nan 8.360 nan 0.000 0.458 249 V N 0.841 120.825 119.914 0.116 0.000 2.358 249 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 249 V C 1.956 178.183 176.094 0.221 0.000 1.047 249 V CA 1.524 63.909 62.300 0.142 0.000 1.035 249 V CB -0.433 31.455 31.823 0.109 0.000 0.658 249 V HN 0.247 nan 8.190 nan 0.000 0.452 250 F N 1.393 121.370 119.950 0.045 0.000 2.206 250 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 250 F C 2.388 178.274 175.800 0.143 0.000 1.090 250 F CA 1.893 59.935 58.000 0.071 0.000 1.323 250 F CB -0.727 38.278 39.000 0.009 0.000 1.028 250 F HN 0.106 nan 8.300 nan 0.000 0.492 251 T N 0.606 115.171 114.554 0.017 0.000 2.720 251 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 251 T C 2.107 176.746 174.700 -0.101 0.000 1.037 251 T CA 1.806 63.848 62.100 -0.097 0.000 1.144 251 T CB -0.319 68.536 68.868 -0.021 0.000 0.864 251 T HN 0.278 nan 8.240 nan 0.000 0.444 252 R N -0.085 120.396 120.500 -0.031 0.000 2.075 252 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 252 R C 2.212 178.426 176.300 -0.142 0.000 1.126 252 R CA 1.212 57.250 56.100 -0.104 0.000 0.963 252 R CB -0.535 29.737 30.300 -0.046 0.000 0.858 252 R HN 0.411 nan 8.270 nan 0.000 0.435 253 F N 0.853 120.750 119.950 -0.089 0.000 2.069 253 F HA -0.301 4.225 4.527 -0.002 0.000 0.298 253 F C 2.118 177.864 175.800 -0.090 0.000 1.113 253 F CA 1.872 59.895 58.000 0.039 0.000 1.214 253 F CB -0.609 38.484 39.000 0.155 0.000 0.978 253 F HN 0.088 nan 8.300 nan 0.000 0.474 254 C N -0.518 118.707 119.300 -0.124 0.000 2.453 254 C HA -0.155 4.304 4.460 -0.002 0.000 0.277 254 C C 2.900 177.746 174.990 -0.239 0.000 1.262 254 C CA 1.738 60.600 59.018 -0.261 0.000 1.718 254 C CB -1.407 26.113 27.740 -0.366 0.000 2.031 254 C HN 0.669 nan 8.230 nan 0.000 0.480 255 T N -0.033 114.384 114.554 -0.229 0.000 2.867 255 T HA -0.011 4.338 4.350 -0.002 0.000 0.268 255 T C 1.793 176.339 174.700 -0.257 0.000 1.057 255 T CA 1.916 63.890 62.100 -0.209 0.000 1.136 255 T CB -0.415 68.345 68.868 -0.180 0.000 0.874 255 T HN 0.610 nan 8.240 nan 0.000 0.466 256 G N 1.114 109.678 108.800 -0.394 0.000 2.404 256 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.215 256 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.215 256 G C 1.509 176.324 174.900 -0.141 0.000 1.174 256 G CA 0.643 45.482 45.100 -0.434 0.000 0.780 256 G HN 0.521 nan 8.290 nan 0.000 0.537 257 L N 0.526 121.654 121.223 -0.159 0.000 2.083 257 L HA -0.081 4.258 4.340 -0.002 0.000 0.209 257 L C 3.184 180.018 176.870 -0.060 0.000 1.083 257 L CA 1.519 56.290 54.840 -0.115 0.000 0.752 257 L CB -0.634 41.256 42.059 -0.281 0.000 0.899 257 L HN 0.164 nan 8.230 nan 0.000 0.433 258 T N -1.104 113.385 114.554 -0.108 0.000 2.746 258 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 258 T C 1.899 176.529 174.700 -0.116 0.000 1.039 258 T CA 1.250 63.297 62.100 -0.088 0.000 1.142 258 T CB -0.148 68.662 68.868 -0.097 0.000 0.866 258 T HN 0.381 nan 8.240 nan 0.000 0.444 259 Q N 0.149 119.864 119.800 -0.141 0.000 2.084 259 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 259 Q C 2.352 178.223 176.000 -0.216 0.000 0.978 259 Q CA 1.164 56.872 55.803 -0.158 0.000 0.844 259 Q CB -0.343 28.302 28.738 -0.154 0.000 0.898 259 Q HN 0.518 nan 8.270 nan 0.000 0.426 260 I N 0.589 121.014 120.570 -0.241 0.000 2.179 260 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 260 I C 2.472 178.263 176.117 -0.544 0.000 1.088 260 I CA 1.208 62.247 61.300 -0.434 0.000 1.357 260 I CB -0.243 37.553 38.000 -0.341 0.000 1.051 260 I HN 0.275 nan 8.210 nan 0.000 0.409 261 E N 0.542 120.559 120.200 -0.304 0.000 2.085 261 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 261 E C 2.046 178.505 176.600 -0.234 0.000 0.994 261 E CA 1.899 58.083 56.400 -0.360 0.000 0.801 261 E CB 0.068 29.623 29.700 -0.242 0.000 0.743 261 E HN 0.393 nan 8.360 nan 0.000 0.453 262 T N 1.114 115.557 114.554 -0.184 0.000 2.746 262 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 262 T C 1.842 176.470 174.700 -0.120 0.000 1.039 262 T CA 1.070 63.093 62.100 -0.128 0.000 1.142 262 T CB -0.152 68.649 68.868 -0.111 0.000 0.866 262 T HN 0.144 nan 8.240 nan 0.000 0.444 263 L N -0.247 120.864 121.223 -0.187 0.000 2.046 263 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 263 L C 2.313 179.156 176.870 -0.045 0.000 1.077 263 L CA 1.126 55.869 54.840 -0.161 0.000 0.747 263 L CB -0.507 41.391 42.059 -0.268 0.000 0.896 263 L HN 0.187 nan 8.230 nan 0.000 0.432 264 F N 0.441 120.326 119.950 -0.109 0.000 2.134 264 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 264 F C 2.554 178.342 175.800 -0.020 0.000 1.097 264 F CA 1.218 59.181 58.000 -0.061 0.000 1.264 264 F CB -0.794 38.116 39.000 -0.150 0.000 1.001 264 F HN -0.020 nan 8.300 nan 0.000 0.479 265 K N 1.014 121.473 120.400 0.098 0.000 2.147 265 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 265 K C 2.144 178.755 176.600 0.019 0.000 1.049 265 K CA 1.558 57.860 56.287 0.025 0.000 0.936 265 K CB -0.639 31.843 32.500 -0.030 0.000 0.722 265 K HN 0.232 nan 8.250 nan 0.000 0.446 266 S N -0.457 115.256 115.700 0.023 0.000 2.474 266 S HA -0.036 4.433 4.470 -0.002 0.000 0.235 266 S C 1.194 175.815 174.600 0.034 0.000 0.997 266 S CA 0.629 58.836 58.200 0.012 0.000 0.949 266 S CB -0.121 63.079 63.200 -0.001 0.000 0.766 266 S HN 0.127 nan 8.310 nan 0.000 0.517 267 K N 1.058 121.514 120.400 0.092 0.000 2.399 267 K HA 0.265 4.584 4.320 -0.002 0.000 0.204 267 K C 0.180 176.791 176.600 0.020 0.000 1.023 267 K CA -0.034 56.330 56.287 0.129 0.000 1.127 267 K CB -0.278 32.387 32.500 0.275 0.000 0.856 267 K HN 0.365 nan 8.250 nan 0.000 0.514 268 N N 0.366 119.027 118.700 -0.065 0.000 2.776 268 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 268 N C -1.436 173.820 175.510 -0.422 0.000 1.112 268 N CA 0.708 53.623 53.050 -0.225 0.000 0.733 268 N CB -1.568 36.748 38.487 -0.285 0.000 1.097 268 N HN 0.201 nan 8.380 nan 0.000 0.558 269 Y N 0.253 120.543 120.300 -0.017 0.000 2.509 269 Y HA 0.580 5.129 4.550 -0.002 0.000 0.341 269 Y C 0.853 176.712 175.900 -0.068 0.000 1.038 269 Y CA -0.641 57.426 58.100 -0.054 0.000 1.089 269 Y CB 1.497 39.872 38.460 -0.142 0.000 1.241 269 Y HN 0.202 nan 8.280 nan 0.000 0.468 270 E N 0.315 120.571 120.200 0.092 0.000 2.458 270 E HA 0.494 4.843 4.350 -0.002 0.000 0.278 270 E C -1.842 174.819 176.600 0.101 0.000 1.004 270 E CA -0.923 55.469 56.400 -0.013 0.000 0.823 270 E CB 1.394 31.106 29.700 0.021 0.000 1.396 270 E HN 0.248 nan 8.360 nan 0.000 0.463 271 F N 0.840 120.924 119.950 0.222 0.000 2.382 271 F HA 0.347 4.873 4.527 -0.002 0.000 0.331 271 F C 0.881 176.857 175.800 0.292 0.000 1.121 271 F CA -0.927 57.228 58.000 0.258 0.000 1.183 271 F CB 0.695 39.888 39.000 0.322 0.000 1.207 271 F HN 0.318 nan 8.300 nan 0.000 0.555 272 M N 2.462 122.352 119.600 0.483 0.000 2.227 272 M HA 0.115 4.594 4.480 -0.002 0.000 0.349 272 M C -1.003 175.557 176.300 0.433 0.000 1.443 272 M CA 0.678 56.193 55.300 0.357 0.000 1.110 272 M CB 0.242 32.981 32.600 0.232 0.000 1.773 272 M HN 0.715 nan 8.290 nan 0.000 0.463 273 W N 5.276 126.642 121.300 0.110 0.000 3.363 273 W HA 0.473 5.131 4.660 -0.002 0.000 0.306 273 W C -1.793 174.699 176.519 -0.045 0.000 1.253 273 W CA -0.549 56.774 57.345 -0.038 0.000 1.195 273 W CB 1.261 30.653 29.460 -0.114 0.000 1.366 273 W HN 0.741 nan 8.180 nan 0.000 0.551 274 N N 3.535 121.750 118.700 -0.809 0.000 2.610 274 N HA 0.591 5.330 4.740 -0.002 0.000 0.264 274 N C -2.643 171.956 175.510 -1.518 0.000 1.348 274 N CA -1.782 50.790 53.050 -0.797 0.000 0.819 274 N CB 2.566 40.870 38.487 -0.305 0.000 1.521 274 N HN 0.107 nan 8.380 nan 0.000 0.497 275 P HA 0.007 nan 4.420 nan 0.000 0.245 275 P C 0.128 177.278 177.300 -0.250 0.000 1.212 275 P CA 1.045 63.770 63.100 -0.624 0.000 0.774 275 P CB 0.096 31.720 31.700 -0.125 0.000 0.999 276 H N -0.002 118.870 119.070 -0.329 0.000 2.422 276 H HA 0.229 4.784 4.556 -0.001 0.000 0.303 276 H C 1.593 176.841 175.328 -0.133 0.000 1.033 276 H CA 0.956 56.919 56.048 -0.141 0.000 1.335 276 H CB -0.405 29.290 29.762 -0.111 0.000 1.458 276 H HN -0.101 nan 8.280 nan 0.000 0.556 277 L N -0.050 120.863 121.223 -0.517 0.000 2.640 277 L HA 0.308 4.647 4.340 -0.002 0.000 0.230 277 L C 1.341 177.757 176.870 -0.756 0.000 1.123 277 L CA 0.159 54.594 54.840 -0.675 0.000 0.900 277 L CB -0.020 41.662 42.059 -0.628 0.000 1.146 277 L HN 0.606 nan 8.230 nan 0.000 0.484 278 G N 0.144 108.435 108.800 -0.849 0.000 2.566 278 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.280 278 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.280 278 G C -0.402 174.038 174.900 -0.767 0.000 1.225 278 G CA -0.136 44.402 45.100 -0.936 0.000 0.966 278 G HN 0.099 nan 8.290 nan 0.000 0.560 279 Y N 0.840 121.051 120.300 -0.148 0.000 2.544 279 Y HA 0.393 4.942 4.550 -0.002 0.000 0.330 279 Y C 1.333 177.125 175.900 -0.180 0.000 1.136 279 Y CA -0.373 57.714 58.100 -0.022 0.000 1.417 279 Y CB 0.482 38.952 38.460 0.017 0.000 1.229 279 Y HN 0.319 nan 8.280 nan 0.000 0.532 280 I N 5.790 126.373 120.570 0.020 0.000 2.395 280 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 280 I C 0.026 176.130 176.117 -0.021 0.000 1.023 280 I CA -0.303 60.949 61.300 -0.080 0.000 1.350 280 I CB 0.036 38.023 38.000 -0.021 0.000 1.409 280 I HN 0.552 nan 8.210 nan 0.000 0.507 281 L N 4.240 125.444 121.223 -0.032 0.000 2.341 281 L HA 0.410 4.749 4.340 -0.002 0.000 0.254 281 L C 1.363 178.263 176.870 0.049 0.000 1.040 281 L CA -0.596 54.231 54.840 -0.021 0.000 0.837 281 L CB 1.970 44.008 42.059 -0.035 0.000 1.425 281 L HN 0.463 nan 8.230 nan 0.000 0.414 282 T N -1.047 113.510 114.554 0.005 0.000 2.708 282 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 282 T C 0.528 175.277 174.700 0.082 0.000 1.037 282 T CA 1.114 63.224 62.100 0.017 0.000 1.146 282 T CB -0.108 68.763 68.868 0.004 0.000 0.865 282 T HN 0.517 nan 8.240 nan 0.000 0.435 283 C N 2.854 122.210 119.300 0.092 0.000 2.285 283 C HA 0.389 4.848 4.460 -0.002 0.000 0.335 283 C C -1.359 173.722 174.990 0.151 0.000 1.267 283 C CA -2.242 56.851 59.018 0.125 0.000 1.762 283 C CB 0.806 28.602 27.740 0.094 0.000 2.365 283 C HN 0.293 nan 8.230 nan 0.000 0.527 284 P HA -0.151 nan 4.420 nan 0.000 0.218 284 P C 1.629 179.059 177.300 0.216 0.000 1.146 284 P CA 1.988 65.220 63.100 0.220 0.000 0.813 284 P CB 0.046 31.936 31.700 0.317 0.000 0.778 285 S N -1.733 114.055 115.700 0.146 0.000 2.442 285 S HA -0.095 4.374 4.470 -0.002 0.000 0.236 285 S C 1.520 176.219 174.600 0.165 0.000 1.007 285 S CA 1.025 59.287 58.200 0.104 0.000 0.965 285 S CB -0.908 62.309 63.200 0.029 0.000 0.773 285 S HN 0.105 nan 8.310 nan 0.000 0.504 286 N N 0.873 119.625 118.700 0.087 0.000 2.235 286 N HA 0.390 5.128 4.740 -0.002 0.000 0.209 286 N C 0.054 175.526 175.510 -0.064 0.000 1.122 286 N CA -0.054 53.011 53.050 0.025 0.000 0.845 286 N CB 0.054 38.550 38.487 0.016 0.000 1.004 286 N HN 0.439 nan 8.380 nan 0.000 0.499 287 L N -0.663 120.467 121.223 -0.156 0.000 2.470 287 L HA 0.257 4.596 4.340 -0.002 0.000 0.243 287 L C 1.831 178.429 176.870 -0.453 0.000 1.227 287 L CA 0.538 55.170 54.840 -0.347 0.000 0.824 287 L CB 0.014 41.772 42.059 -0.502 0.000 1.175 287 L HN 0.288 nan 8.230 nan 0.000 0.503 288 G N -0.055 108.366 108.800 -0.632 0.000 4.163 288 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.300 288 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.300 288 G C 0.814 175.417 174.900 -0.495 0.000 1.488 288 G CA 0.680 45.145 45.100 -1.058 0.000 1.052 288 G HN 0.766 nan 8.290 nan 0.000 0.687 289 T N -0.964 113.520 114.554 -0.116 0.000 3.015 289 T HA 0.444 4.793 4.350 -0.002 0.000 0.250 289 T C 2.639 177.422 174.700 0.139 0.000 1.057 289 T CA 1.677 63.896 62.100 0.198 0.000 1.066 289 T CB 0.257 69.274 68.868 0.248 0.000 0.959 289 T HN 2.603 nan 8.240 nan 0.000 0.488 290 G N 1.633 110.450 108.800 0.029 0.000 2.269 290 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.277 290 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.277 290 G C -0.076 174.852 174.900 0.046 0.000 1.008 290 G CA 0.710 45.824 45.100 0.023 0.000 0.774 290 G HN 0.794 nan 8.290 nan 0.000 0.511 291 L N -0.471 120.788 121.223 0.059 0.000 2.282 291 L HA 0.782 5.121 4.340 -0.002 0.000 0.288 291 L C 0.416 177.274 176.870 -0.020 0.000 1.033 291 L CA -1.138 53.726 54.840 0.040 0.000 0.807 291 L CB 1.066 43.162 42.059 0.062 0.000 1.209 291 L HN 0.158 nan 8.230 nan 0.000 0.423 292 R N 4.607 125.078 120.500 -0.048 0.000 2.371 292 R HA 0.670 5.009 4.340 -0.002 0.000 0.312 292 R C -1.295 174.943 176.300 -0.103 0.000 0.980 292 R CA -0.406 55.658 56.100 -0.061 0.000 0.867 292 R CB 1.409 31.690 30.300 -0.031 0.000 1.163 292 R HN 0.731 nan 8.270 nan 0.000 0.492 293 A N 2.781 125.524 122.820 -0.129 0.000 2.260 293 A HA 0.772 5.091 4.320 -0.002 0.000 0.314 293 A C -0.365 177.167 177.584 -0.087 0.000 1.257 293 A CA -0.349 51.596 52.037 -0.153 0.000 0.871 293 A CB 1.452 20.316 19.000 -0.226 0.000 1.166 293 A HN 0.825 nan 8.150 nan 0.000 0.522 294 G N -0.058 108.712 108.800 -0.050 0.000 2.682 294 G HA2 0.718 4.677 3.960 -0.002 0.000 0.290 294 G HA3 0.718 4.677 3.960 -0.002 0.000 0.290 294 G C -0.964 173.955 174.900 0.032 0.000 1.425 294 G CA 0.093 45.196 45.100 0.005 0.000 0.807 294 G HN 1.802 nan 8.290 nan 0.000 0.482 295 V N -2.629 117.338 119.914 0.089 0.000 2.823 295 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 295 V C -0.701 175.554 176.094 0.269 0.000 1.072 295 V CA -1.108 61.266 62.300 0.123 0.000 0.937 295 V CB 1.552 33.435 31.823 0.100 0.000 1.013 295 V HN 0.835 nan 8.190 nan 0.000 0.430 296 H N 3.653 122.765 119.070 0.069 0.000 2.652 296 H HA 0.671 5.226 4.556 -0.002 0.000 0.298 296 H C -0.708 174.679 175.328 0.097 0.000 1.076 296 H CA -0.278 55.819 56.048 0.082 0.000 1.360 296 H CB 1.782 31.577 29.762 0.055 0.000 1.421 296 H HN 0.733 nan 8.280 nan 0.000 0.464 297 I N 3.171 123.878 120.570 0.228 0.000 2.686 297 I HA 0.215 4.384 4.170 -0.002 0.000 0.295 297 I C -0.967 175.285 176.117 0.224 0.000 1.114 297 I CA -0.948 60.482 61.300 0.217 0.000 1.038 297 I CB 1.904 40.032 38.000 0.214 0.000 1.238 297 I HN 0.437 nan 8.210 nan 0.000 0.420 298 K N 8.182 128.702 120.400 0.201 0.000 2.250 298 K HA 0.413 4.732 4.320 -0.002 0.000 0.285 298 K C -0.903 175.847 176.600 0.250 0.000 1.097 298 K CA -0.117 56.272 56.287 0.170 0.000 0.913 298 K CB 0.520 33.055 32.500 0.058 0.000 1.179 298 K HN 0.515 nan 8.250 nan 0.000 0.462 299 L N 5.371 126.756 121.223 0.269 0.000 2.783 299 L HA 0.191 4.530 4.340 -0.002 0.000 0.265 299 L C -1.619 175.345 176.870 0.157 0.000 1.398 299 L CA -1.351 53.584 54.840 0.160 0.000 0.802 299 L CB 0.939 43.000 42.059 0.004 0.000 1.126 299 L HN 0.364 nan 8.230 nan 0.000 0.529 300 P HA -0.128 nan 4.420 nan 0.000 0.217 300 P C 0.757 178.096 177.300 0.066 0.000 1.150 300 P CA 1.324 64.494 63.100 0.116 0.000 0.832 300 P CB 0.355 32.094 31.700 0.066 0.000 0.787 301 N N -0.004 118.710 118.700 0.023 0.000 2.173 301 N HA -0.015 4.724 4.740 -0.002 0.000 0.184 301 N C 2.091 177.563 175.510 -0.063 0.000 1.025 301 N CA 0.700 53.752 53.050 0.003 0.000 0.852 301 N CB -0.792 37.702 38.487 0.012 0.000 0.998 301 N HN 0.161 nan 8.380 nan 0.000 0.427 302 L N 1.058 122.143 121.223 -0.229 0.000 2.079 302 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 302 L C 2.374 178.846 176.870 -0.663 0.000 1.081 302 L CA 1.190 55.722 54.840 -0.513 0.000 0.752 302 L CB -0.815 40.712 42.059 -0.885 0.000 0.896 302 L HN 0.223 nan 8.230 nan 0.000 0.433 303 G N -0.072 108.425 108.800 -0.505 0.000 2.475 303 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.220 303 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.220 303 G C 1.535 176.520 174.900 0.141 0.000 1.125 303 G CA 0.646 45.683 45.100 -0.105 0.000 0.755 303 G HN 0.389 nan 8.290 nan 0.000 0.565 304 K N -0.231 120.220 120.400 0.084 0.000 2.374 304 K HA 0.094 4.413 4.320 -0.002 0.000 0.196 304 K C 0.353 177.006 176.600 0.087 0.000 1.023 304 K CA -0.407 55.939 56.287 0.099 0.000 1.103 304 K CB 0.269 32.811 32.500 0.069 0.000 0.848 304 K HN 0.307 nan 8.250 nan 0.000 0.528 305 H N 2.257 121.326 119.070 -0.001 0.000 2.610 305 H HA 0.005 4.559 4.556 -0.002 0.000 0.336 305 H C 0.613 175.979 175.328 0.063 0.000 1.087 305 H CA 0.419 56.472 56.048 0.009 0.000 1.405 305 H CB 1.138 30.876 29.762 -0.040 0.000 1.460 305 H HN 0.236 nan 8.280 nan 0.000 0.538 306 E N 3.193 123.306 120.200 -0.146 0.000 2.204 306 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 306 E C 0.677 177.379 176.600 0.169 0.000 0.990 306 E CA 0.857 57.262 56.400 0.008 0.000 0.821 306 E CB 0.225 29.875 29.700 -0.084 0.000 0.750 306 E HN 0.284 nan 8.360 nan 0.000 0.477 307 K N -0.058 120.586 120.400 0.406 0.000 2.404 307 K HA 0.085 4.404 4.320 -0.002 0.000 0.194 307 K C 1.099 177.848 176.600 0.249 0.000 1.023 307 K CA -0.108 56.353 56.287 0.290 0.000 1.094 307 K CB -0.184 32.481 32.500 0.274 0.000 0.841 307 K HN 0.141 nan 8.250 nan 0.000 0.523 308 F N 1.899 121.894 119.950 0.075 0.000 2.095 308 F HA -0.091 4.435 4.527 -0.002 0.000 0.298 308 F C 1.971 177.739 175.800 -0.052 0.000 1.104 308 F CA 1.572 59.549 58.000 -0.037 0.000 1.232 308 F CB -0.811 38.145 39.000 -0.073 0.000 0.987 308 F HN 0.125 nan 8.300 nan 0.000 0.475 309 G N -0.550 108.215 108.800 -0.058 0.000 2.422 309 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 309 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 309 G C 1.608 176.447 174.900 -0.101 0.000 1.146 309 G CA 0.809 45.805 45.100 -0.173 0.000 0.769 309 G HN 0.503 nan 8.290 nan 0.000 0.547 310 E N 0.035 120.224 120.200 -0.017 0.000 2.107 310 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 310 E C 2.582 179.173 176.600 -0.015 0.000 0.982 310 E CA 0.847 57.243 56.400 -0.007 0.000 0.809 310 E CB -0.047 29.668 29.700 0.024 0.000 0.756 310 E HN 0.250 nan 8.360 nan 0.000 0.459 311 V N 1.641 121.559 119.914 0.006 0.000 2.295 311 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 311 V C 2.547 178.618 176.094 -0.038 0.000 1.049 311 V CA 1.614 63.918 62.300 0.005 0.000 1.024 311 V CB -0.534 31.323 31.823 0.056 0.000 0.648 311 V HN 0.350 nan 8.190 nan 0.000 0.447 312 L N -0.065 121.095 121.223 -0.105 0.000 2.042 312 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 312 L C 2.620 179.421 176.870 -0.115 0.000 1.076 312 L CA 2.273 57.019 54.840 -0.158 0.000 0.749 312 L CB -0.670 41.192 42.059 -0.328 0.000 0.893 312 L HN 0.364 nan 8.230 nan 0.000 0.432 313 K N 0.529 120.870 120.400 -0.099 0.000 2.026 313 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 313 K C 2.259 178.830 176.600 -0.049 0.000 1.048 313 K CA 1.391 57.637 56.287 -0.068 0.000 0.929 313 K CB -0.023 32.448 32.500 -0.048 0.000 0.713 313 K HN 0.164 nan 8.250 nan 0.000 0.439 314 R N 0.309 120.787 120.500 -0.036 0.000 2.127 314 R HA -0.072 4.266 4.340 -0.002 0.000 0.238 314 R C 2.086 178.366 176.300 -0.034 0.000 1.134 314 R CA 1.307 57.393 56.100 -0.024 0.000 0.975 314 R CB -0.198 30.093 30.300 -0.015 0.000 0.865 314 R HN 0.261 nan 8.270 nan 0.000 0.447 315 L N 0.148 121.342 121.223 -0.049 0.000 2.591 315 L HA 0.140 4.479 4.340 -0.002 0.000 0.228 315 L C 0.195 177.011 176.870 -0.089 0.000 1.133 315 L CA 0.075 54.880 54.840 -0.060 0.000 0.880 315 L CB -0.003 42.023 42.059 -0.054 0.000 1.033 315 L HN 0.169 nan 8.230 nan 0.000 0.450 316 R N -0.006 120.436 120.500 -0.096 0.000 3.531 316 R HA -0.161 4.178 4.340 -0.002 0.000 0.280 316 R C -0.565 175.652 176.300 -0.138 0.000 1.130 316 R CA 0.393 56.415 56.100 -0.129 0.000 0.757 316 R CB -2.360 27.822 30.300 -0.198 0.000 1.218 316 R HN 0.315 nan 8.270 nan 0.000 0.454 317 L N 0.125 121.278 121.223 -0.117 0.000 2.304 317 L HA 0.530 4.869 4.340 -0.002 0.000 0.268 317 L C 0.603 177.398 176.870 -0.124 0.000 1.010 317 L CA -0.985 53.787 54.840 -0.113 0.000 0.813 317 L CB 1.649 43.650 42.059 -0.097 0.000 1.315 317 L HN 0.161 nan 8.230 nan 0.000 0.445 318 Q N 0.489 120.221 119.800 -0.113 0.000 2.553 318 Q HA 0.638 4.977 4.340 -0.002 0.000 0.293 318 Q C -1.848 174.089 176.000 -0.105 0.000 1.038 318 Q CA -1.175 54.552 55.803 -0.126 0.000 0.777 318 Q CB 2.784 31.463 28.738 -0.099 0.000 1.487 318 Q HN 0.591 nan 8.270 nan 0.000 0.426 319 K N 0.019 120.351 120.400 -0.113 0.000 2.395 319 K HA 0.805 5.124 4.320 -0.002 0.000 0.247 319 K C -0.924 175.692 176.600 0.028 0.000 0.973 319 K CA -1.006 55.263 56.287 -0.030 0.000 0.828 319 K CB 2.713 35.158 32.500 -0.091 0.000 1.272 319 K HN 0.899 nan 8.250 nan 0.000 0.439 320 R N -0.371 120.189 120.500 0.100 0.000 2.810 320 R HA 0.581 4.920 4.340 -0.002 0.000 0.266 320 R C -0.628 175.739 176.300 0.112 0.000 1.061 320 R CA -1.154 55.000 56.100 0.091 0.000 0.943 320 R CB 0.921 31.250 30.300 0.047 0.000 1.237 320 R HN 0.703 nan 8.270 nan 0.000 0.459 321 G N -0.236 108.589 108.800 0.040 0.000 2.522 321 G HA2 0.359 4.318 3.960 -0.002 0.000 0.304 321 G HA3 0.359 4.318 3.960 -0.002 0.000 0.304 321 G C -0.483 174.361 174.900 -0.094 0.000 1.210 321 G CA -0.358 44.710 45.100 -0.053 0.000 0.960 321 G HN 0.590 nan 8.290 nan 0.000 0.497 322 T N -2.389 112.055 114.554 -0.184 0.000 2.770 322 T HA 0.543 4.892 4.350 -0.002 0.000 0.281 322 T C 1.250 175.927 174.700 -0.039 0.000 0.981 322 T CA 0.730 62.703 62.100 -0.210 0.000 0.955 322 T CB 1.174 69.815 68.868 -0.378 0.000 1.060 322 T HN 0.968 nan 8.240 nan 0.000 0.531 323 G N -0.609 108.225 108.800 0.056 0.000 2.509 323 G HA2 0.326 4.285 3.960 -0.002 0.000 0.175 323 G HA3 0.326 4.285 3.960 -0.002 0.000 0.175 323 G C 0.729 175.660 174.900 0.051 0.000 1.539 323 G CA 0.419 45.550 45.100 0.053 0.000 0.665 323 G HN 1.099 nan 8.290 nan 0.000 1.105 324 G N 1.797 110.647 108.800 0.083 0.000 2.268 324 G HA2 0.407 4.366 3.960 -0.002 0.000 0.257 324 G HA3 0.407 4.366 3.960 -0.002 0.000 0.257 324 G C 0.870 175.652 174.900 -0.196 0.000 0.827 324 G CA 0.939 45.971 45.100 -0.112 0.000 0.960 324 G HN 1.505 nan 8.290 nan 0.000 0.353 325 V N 0.375 120.164 119.914 -0.208 0.000 3.868 325 V HA -0.262 3.857 4.120 -0.002 0.000 0.549 325 V C 0.394 176.451 176.094 -0.062 0.000 0.697 325 V CA 1.031 63.250 62.300 -0.134 0.000 2.118 325 V CB -0.877 30.857 31.823 -0.149 0.000 2.500 325 V HN 1.486 nan 8.190 nan 0.000 0.523 326 D N -0.303 120.070 120.400 -0.044 0.000 2.181 326 D HA 0.795 5.434 4.640 -0.002 0.000 0.248 326 D C 0.218 176.507 176.300 -0.019 0.000 1.020 326 D CA 0.249 54.233 54.000 -0.026 0.000 0.891 326 D CB 2.159 42.944 40.800 -0.024 0.000 1.187 326 D HN 0.764 nan 8.370 nan 0.000 0.443 327 T N 0.343 114.889 114.554 -0.013 0.000 3.828 327 T HA 0.522 4.870 4.350 -0.002 0.000 0.248 327 T C -0.830 173.864 174.700 -0.010 0.000 0.799 327 T CA 0.339 62.433 62.100 -0.010 0.000 1.125 327 T CB -0.242 68.625 68.868 -0.002 0.000 0.942 327 T HN 1.012 nan 8.240 nan 0.000 0.382 328 A N 0.444 123.257 122.820 -0.011 0.000 2.571 328 A HA 0.768 5.087 4.320 -0.002 0.000 0.296 328 A C -0.736 176.837 177.584 -0.019 0.000 1.005 328 A CA -0.261 51.768 52.037 -0.014 0.000 0.682 328 A CB 0.072 19.064 19.000 -0.013 0.000 1.292 328 A HN 1.305 nan 8.150 nan 0.000 0.420 329 A N -0.116 122.690 122.820 -0.023 0.000 2.624 329 A HA 0.398 4.717 4.320 -0.002 0.000 0.231 329 A C 0.393 177.953 177.584 -0.041 0.000 1.034 329 A CA 1.064 53.081 52.037 -0.033 0.000 0.754 329 A CB -0.096 18.887 19.000 -0.029 0.000 0.953 329 A HN 2.261 nan 8.150 nan 0.000 0.509 330 V N 3.631 123.508 119.914 -0.062 0.000 2.419 330 V HA 0.602 4.721 4.120 -0.002 0.000 0.287 330 V C 0.602 176.631 176.094 -0.108 0.000 1.017 330 V CA 0.179 62.435 62.300 -0.073 0.000 0.844 330 V CB 0.964 32.743 31.823 -0.073 0.000 1.011 330 V HN 1.551 nan 8.190 nan 0.000 0.429 331 G N 4.371 113.122 108.800 -0.082 0.000 2.299 331 G HA2 0.452 4.411 3.960 -0.002 0.000 0.256 331 G HA3 0.452 4.411 3.960 -0.002 0.000 0.256 331 G C 1.158 175.994 174.900 -0.107 0.000 1.259 331 G CA 0.439 45.489 45.100 -0.083 0.000 0.943 331 G HN 2.275 nan 8.290 nan 0.000 0.479 332 G N 0.626 109.331 108.800 -0.157 0.000 2.212 332 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.267 332 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.267 332 G C 0.286 175.048 174.900 -0.230 0.000 1.002 332 G CA 0.464 45.479 45.100 -0.142 0.000 0.729 332 G HN 1.283 nan 8.290 nan 0.000 0.517 333 V N 0.318 120.008 119.914 -0.373 0.000 2.370 333 V HA 0.729 4.848 4.120 -0.002 0.000 0.279 333 V C 0.093 175.899 176.094 -0.480 0.000 1.029 333 V CA -0.638 61.511 62.300 -0.251 0.000 0.870 333 V CB 0.972 32.707 31.823 -0.147 0.000 0.984 333 V HN 0.206 nan 8.190 nan 0.000 0.451 334 F N 1.908 121.871 119.950 0.023 0.000 2.538 334 F HA 0.501 5.027 4.527 -0.002 0.000 0.325 334 F C 0.191 175.982 175.800 -0.016 0.000 1.066 334 F CA -0.892 57.127 58.000 0.031 0.000 0.946 334 F CB 1.557 40.648 39.000 0.150 0.000 1.199 334 F HN 0.411 nan 8.300 nan 0.000 0.473 335 D N 2.054 122.538 120.400 0.140 0.000 2.396 335 D HA 0.381 5.020 4.640 -0.002 0.000 0.225 335 D C -1.208 175.188 176.300 0.160 0.000 1.121 335 D CA -0.056 54.019 54.000 0.125 0.000 0.853 335 D CB 1.025 41.861 40.800 0.060 0.000 1.043 335 D HN 0.186 nan 8.370 nan 0.000 0.500 336 V N 3.615 123.624 119.914 0.157 0.000 2.459 336 V HA 0.627 4.746 4.120 -0.002 0.000 0.295 336 V C 0.212 176.333 176.094 0.045 0.000 1.029 336 V CA -0.491 61.862 62.300 0.088 0.000 0.874 336 V CB 1.362 33.243 31.823 0.098 0.000 0.985 336 V HN 0.738 nan 8.190 nan 0.000 0.438 337 S N 3.203 118.903 115.700 -0.001 0.000 2.638 337 S HA 0.524 4.993 4.470 -0.002 0.000 0.274 337 S C -0.794 173.768 174.600 -0.064 0.000 1.157 337 S CA -1.109 57.074 58.200 -0.028 0.000 0.826 337 S CB 1.651 64.841 63.200 -0.018 0.000 1.139 337 S HN 0.785 nan 8.310 nan 0.000 0.474 338 N N 0.427 119.074 118.700 -0.088 0.000 2.454 338 N HA 0.184 4.923 4.740 -0.002 0.000 0.254 338 N C 0.924 176.373 175.510 -0.102 0.000 1.228 338 N CA 0.111 53.090 53.050 -0.118 0.000 0.900 338 N CB 0.962 39.362 38.487 -0.145 0.000 1.089 338 N HN 0.834 nan 8.380 nan 0.000 0.449 339 A N 1.742 124.492 122.820 -0.117 0.000 1.984 339 A HA -0.002 4.317 4.320 -0.002 0.000 0.214 339 A C 0.513 178.054 177.584 -0.072 0.000 1.173 339 A CA 0.484 52.467 52.037 -0.090 0.000 0.673 339 A CB -0.015 18.931 19.000 -0.090 0.000 0.830 339 A HN 0.759 nan 8.150 nan 0.000 0.453 340 D N -0.994 119.331 120.400 -0.123 0.000 2.329 340 D HA 0.387 5.025 4.640 -0.002 0.000 0.246 340 D C 0.596 176.899 176.300 0.004 0.000 1.111 340 D CA -0.255 53.707 54.000 -0.064 0.000 0.941 340 D CB 0.933 41.572 40.800 -0.268 0.000 1.169 340 D HN 0.075 nan 8.370 nan 0.000 0.441 341 R N -0.191 120.362 120.500 0.089 0.000 2.562 341 R HA 0.180 4.518 4.340 -0.002 0.000 0.191 341 R C -0.193 176.090 176.300 -0.028 0.000 0.835 341 R CA -0.136 55.988 56.100 0.041 0.000 1.036 341 R CB 0.053 30.380 30.300 0.045 0.000 1.437 341 R HN 0.269 nan 8.270 nan 0.000 0.654 342 L N 0.130 121.258 121.223 -0.157 0.000 2.362 342 L HA 0.612 4.951 4.340 -0.002 0.000 0.275 342 L C 0.543 177.289 176.870 -0.207 0.000 0.998 342 L CA 0.730 55.306 54.840 -0.440 0.000 0.820 342 L CB 1.839 43.225 42.059 -1.122 0.000 1.270 342 L HN 0.560 nan 8.230 nan 0.000 0.415 343 G N 2.777 111.602 108.800 0.041 0.000 2.176 343 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.253 343 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.253 343 G C -0.154 174.583 174.900 -0.271 0.000 0.979 343 G CA 0.333 45.439 45.100 0.011 0.000 0.641 343 G HN 0.436 nan 8.290 nan 0.000 0.530 344 F N 1.435 121.411 119.950 0.044 0.000 2.551 344 F HA 0.674 5.200 4.527 -0.002 0.000 0.316 344 F C 0.799 176.598 175.800 -0.003 0.000 1.089 344 F CA -0.372 57.633 58.000 0.008 0.000 0.915 344 F CB 2.044 41.058 39.000 0.022 0.000 1.186 344 F HN 0.260 nan 8.300 nan 0.000 0.456 345 S N 0.758 116.533 115.700 0.125 0.000 2.624 345 S HA 0.243 4.712 4.470 -0.002 0.000 0.263 345 S C 0.861 175.571 174.600 0.184 0.000 1.287 345 S CA -0.510 57.757 58.200 0.111 0.000 0.990 345 S CB 1.194 64.442 63.200 0.080 0.000 0.950 345 S HN 0.660 nan 8.310 nan 0.000 0.561 346 E N 0.635 120.980 120.200 0.243 0.000 2.085 346 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 346 E C 1.972 178.613 176.600 0.070 0.000 0.994 346 E CA 1.362 57.902 56.400 0.234 0.000 0.801 346 E CB -0.724 29.262 29.700 0.476 0.000 0.743 346 E HN 0.480 nan 8.360 nan 0.000 0.453 347 V N 1.138 121.160 119.914 0.180 0.000 2.287 347 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 347 V C 1.989 178.066 176.094 -0.029 0.000 1.053 347 V CA 2.107 64.452 62.300 0.075 0.000 1.027 347 V CB -0.468 31.473 31.823 0.196 0.000 0.646 347 V HN 0.284 nan 8.190 nan 0.000 0.447 348 E N -0.172 120.057 120.200 0.047 0.000 2.110 348 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 348 E C 2.211 178.797 176.600 -0.023 0.000 0.988 348 E CA 1.152 57.587 56.400 0.058 0.000 0.804 348 E CB -0.168 29.645 29.700 0.189 0.000 0.745 348 E HN 0.523 nan 8.360 nan 0.000 0.458 349 L N 0.297 121.490 121.223 -0.051 0.000 2.056 349 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 349 L C 2.403 179.150 176.870 -0.206 0.000 1.078 349 L CA 0.683 55.441 54.840 -0.137 0.000 0.749 349 L CB -0.314 41.687 42.059 -0.097 0.000 0.901 349 L HN 0.047 nan 8.230 nan 0.000 0.433 350 V N -0.583 119.140 119.914 -0.317 0.000 2.515 350 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 350 V C 2.384 178.328 176.094 -0.250 0.000 1.058 350 V CA 1.457 63.521 62.300 -0.393 0.000 1.064 350 V CB -0.441 30.892 31.823 -0.815 0.000 0.675 350 V HN 0.414 nan 8.190 nan 0.000 0.461 351 Q N 0.003 119.691 119.800 -0.187 0.000 2.084 351 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 351 Q C 2.125 178.072 176.000 -0.089 0.000 0.978 351 Q CA 1.951 57.693 55.803 -0.102 0.000 0.844 351 Q CB -0.354 28.354 28.738 -0.049 0.000 0.898 351 Q HN 0.574 nan 8.270 nan 0.000 0.426 352 M N -1.287 118.250 119.600 -0.105 0.000 2.159 352 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 352 M C 1.863 178.102 176.300 -0.100 0.000 1.063 352 M CA 1.027 56.264 55.300 -0.105 0.000 1.110 352 M CB 0.021 32.531 32.600 -0.150 0.000 1.374 352 M HN 0.103 nan 8.290 nan 0.000 0.411 353 V N -0.818 119.026 119.914 -0.117 0.000 2.379 353 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 353 V C 2.253 178.305 176.094 -0.069 0.000 1.044 353 V CA 1.329 63.574 62.300 -0.093 0.000 1.036 353 V CB -0.547 31.210 31.823 -0.111 0.000 0.664 353 V HN 0.246 nan 8.190 nan 0.000 0.453 354 V N 0.492 120.360 119.914 -0.077 0.000 2.255 354 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 354 V C 2.330 178.400 176.094 -0.040 0.000 1.051 354 V CA 2.400 64.669 62.300 -0.051 0.000 1.018 354 V CB -0.692 31.101 31.823 -0.051 0.000 0.641 354 V HN 0.559 nan 8.190 nan 0.000 0.445 355 D N 0.428 120.802 120.400 -0.043 0.000 2.117 355 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 355 D C 2.172 178.450 176.300 -0.037 0.000 0.987 355 D CA 1.623 55.602 54.000 -0.035 0.000 0.829 355 D CB -0.723 40.058 40.800 -0.032 0.000 0.961 355 D HN 0.469 nan 8.370 nan 0.000 0.460 356 G N 0.632 109.406 108.800 -0.043 0.000 2.418 356 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.217 356 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.217 356 G C 1.856 176.738 174.900 -0.031 0.000 1.158 356 G CA 0.649 45.725 45.100 -0.039 0.000 0.771 356 G HN 0.234 nan 8.290 nan 0.000 0.545 357 V N 0.684 120.582 119.914 -0.027 0.000 2.427 357 V HA -0.151 3.968 4.120 -0.002 0.000 0.248 357 V C 2.789 178.859 176.094 -0.039 0.000 1.051 357 V CA 2.112 64.402 62.300 -0.017 0.000 1.048 357 V CB -0.373 31.449 31.823 -0.001 0.000 0.666 357 V HN 0.354 nan 8.190 nan 0.000 0.456 358 K N -0.390 119.985 120.400 -0.041 0.000 2.063 358 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 358 K C 2.088 178.644 176.600 -0.072 0.000 1.048 358 K CA 1.524 57.779 56.287 -0.055 0.000 0.928 358 K CB -0.378 32.098 32.500 -0.039 0.000 0.713 358 K HN 0.282 nan 8.250 nan 0.000 0.442 359 L N 1.436 122.624 121.223 -0.059 0.000 2.093 359 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 359 L C 1.823 178.645 176.870 -0.081 0.000 1.085 359 L CA 1.421 56.223 54.840 -0.063 0.000 0.755 359 L CB -0.277 41.754 42.059 -0.046 0.000 0.904 359 L HN 0.134 nan 8.230 nan 0.000 0.435 360 L N -1.022 120.159 121.223 -0.070 0.000 2.046 360 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 360 L C 2.491 179.267 176.870 -0.156 0.000 1.077 360 L CA 1.541 56.333 54.840 -0.081 0.000 0.747 360 L CB -0.527 41.520 42.059 -0.021 0.000 0.896 360 L HN 0.278 nan 8.230 nan 0.000 0.432 361 I N -0.406 120.048 120.570 -0.194 0.000 2.315 361 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 361 I C 2.610 178.530 176.117 -0.328 0.000 1.117 361 I CA 1.126 62.200 61.300 -0.377 0.000 1.404 361 I CB -0.285 37.452 38.000 -0.437 0.000 1.071 361 I HN 0.329 nan 8.210 nan 0.000 0.419 362 E N 1.253 121.332 120.200 -0.202 0.000 2.085 362 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 362 E C 2.354 178.872 176.600 -0.137 0.000 0.994 362 E CA 1.434 57.746 56.400 -0.148 0.000 0.801 362 E CB -0.010 29.630 29.700 -0.099 0.000 0.743 362 E HN 0.418 nan 8.360 nan 0.000 0.453 363 M N 0.153 119.668 119.600 -0.142 0.000 2.132 363 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 363 M C 2.310 178.519 176.300 -0.151 0.000 1.065 363 M CA 1.501 56.714 55.300 -0.145 0.000 1.122 363 M CB -0.144 32.358 32.600 -0.164 0.000 1.365 363 M HN 0.016 nan 8.290 nan 0.000 0.411 364 E N 0.998 121.093 120.200 -0.175 0.000 2.118 364 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 364 E C 1.684 178.242 176.600 -0.071 0.000 0.992 364 E CA 1.638 57.960 56.400 -0.130 0.000 0.804 364 E CB 0.003 29.620 29.700 -0.138 0.000 0.741 364 E HN 0.336 nan 8.360 nan 0.000 0.458 365 K N -0.297 120.037 120.400 -0.111 0.000 2.097 365 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 365 K C 2.284 178.870 176.600 -0.025 0.000 1.050 365 K CA 1.034 57.295 56.287 -0.042 0.000 0.938 365 K CB -0.036 32.424 32.500 -0.068 0.000 0.718 365 K HN 0.016 nan 8.250 nan 0.000 0.442 366 R N 0.879 121.351 120.500 -0.046 0.000 2.073 366 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 366 R C 2.325 178.615 176.300 -0.016 0.000 1.134 366 R CA 1.229 57.310 56.100 -0.031 0.000 0.952 366 R CB -0.732 29.541 30.300 -0.046 0.000 0.850 366 R HN 0.250 nan 8.270 nan 0.000 0.433 367 L N 0.729 121.937 121.223 -0.026 0.000 2.131 367 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 367 L C 2.220 179.101 176.870 0.018 0.000 1.092 367 L CA 1.230 56.072 54.840 0.002 0.000 0.759 367 L CB -0.446 41.609 42.059 -0.006 0.000 0.903 367 L HN 0.220 nan 8.230 nan 0.000 0.435 368 E N 0.410 120.623 120.200 0.021 0.000 2.160 368 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 368 E C 1.699 178.314 176.600 0.026 0.000 0.991 368 E CA 1.101 57.521 56.400 0.034 0.000 0.810 368 E CB 0.035 29.769 29.700 0.056 0.000 0.742 368 E HN 0.439 nan 8.360 nan 0.000 0.466 369 K N -0.765 119.647 120.400 0.019 0.000 2.404 369 K HA 0.106 4.425 4.320 -0.002 0.000 0.194 369 K C 0.776 177.385 176.600 0.015 0.000 1.023 369 K CA 0.415 56.711 56.287 0.016 0.000 1.094 369 K CB 0.921 33.428 32.500 0.012 0.000 0.841 369 K HN 0.200 nan 8.250 nan 0.000 0.523 370 G N 2.047 110.858 108.800 0.018 0.000 2.160 370 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.251 370 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.251 370 G C -0.284 174.628 174.900 0.021 0.000 1.008 370 G CA 0.102 45.215 45.100 0.021 0.000 0.724 370 G HN 0.352 nan 8.290 nan 0.000 0.514 371 Q N -0.016 119.793 119.800 0.016 0.000 2.227 371 Q HA 0.597 4.936 4.340 -0.002 0.000 0.245 371 Q C 0.627 176.638 176.000 0.018 0.000 0.926 371 Q CA -0.097 55.713 55.803 0.012 0.000 0.895 371 Q CB 1.517 30.256 28.738 0.002 0.000 1.230 371 Q HN 0.259 nan 8.270 nan 0.000 0.450 372 S N 0.813 116.525 115.700 0.019 0.000 2.584 372 S HA 0.165 4.634 4.470 -0.002 0.000 0.270 372 S C 0.677 175.277 174.600 -0.001 0.000 1.346 372 S CA -0.325 57.892 58.200 0.029 0.000 1.018 372 S CB 0.246 63.462 63.200 0.028 0.000 0.899 372 S HN 0.607 nan 8.310 nan 0.000 0.542 373 I N -0.239 120.321 120.570 -0.017 0.000 4.081 373 I HA 0.381 4.550 4.170 -0.002 0.000 0.333 373 I C 0.579 176.672 176.117 -0.041 0.000 1.413 373 I CA -0.298 60.963 61.300 -0.065 0.000 1.110 373 I CB 0.140 38.039 38.000 -0.167 0.000 1.082 373 I HN 0.357 nan 8.210 nan 0.000 0.402 374 D N 3.120 123.518 120.400 -0.003 0.000 2.133 374 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 374 D C 1.616 177.915 176.300 -0.002 0.000 0.997 374 D CA 2.091 56.096 54.000 0.008 0.000 0.840 374 D CB -0.182 40.632 40.800 0.023 0.000 0.947 374 D HN 0.657 nan 8.370 nan 0.000 0.452 375 D N 0.310 120.706 120.400 -0.007 0.000 2.348 375 D HA -0.115 4.524 4.640 -0.002 0.000 0.216 375 D C 1.854 178.145 176.300 -0.016 0.000 0.970 375 D CA 0.232 54.227 54.000 -0.008 0.000 0.889 375 D CB -0.359 40.437 40.800 -0.008 0.000 0.912 375 D HN 0.286 nan 8.370 nan 0.000 0.524 376 L N -0.621 120.587 121.223 -0.026 0.000 2.607 376 L HA 0.211 4.550 4.340 -0.002 0.000 0.228 376 L C 0.865 177.716 176.870 -0.031 0.000 1.123 376 L CA -0.537 54.283 54.840 -0.033 0.000 0.890 376 L CB -0.075 41.955 42.059 -0.049 0.000 1.103 376 L HN -0.051 nan 8.230 nan 0.000 0.468 377 M N 3.084 122.670 119.600 -0.023 0.000 2.327 377 M HA 0.129 4.608 4.480 -0.002 0.000 0.353 377 M C -2.106 174.187 176.300 -0.012 0.000 1.539 377 M CA -1.510 53.781 55.300 -0.016 0.000 1.039 377 M CB -0.097 32.501 32.600 -0.003 0.000 1.967 377 M HN -0.188 nan 8.290 nan 0.000 0.459 378 P HA 0.364 nan 4.420 nan 0.000 0.279 378 P C -1.350 175.948 177.300 -0.004 0.000 1.252 378 P CA -0.592 62.501 63.100 -0.010 0.000 0.811 378 P CB 0.618 32.309 31.700 -0.015 0.000 1.035 379 A N 1.488 124.308 122.820 -0.001 0.000 2.332 379 A HA 0.200 4.518 4.320 -0.002 0.000 0.258 379 A C 0.474 178.061 177.584 0.004 0.000 1.087 379 A CA -0.182 51.857 52.037 0.004 0.000 0.802 379 A CB -0.268 18.736 19.000 0.008 0.000 1.042 379 A HN 0.551 nan 8.150 nan 0.000 0.489 380 Q N 0.967 120.772 119.800 0.009 0.000 2.300 380 Q HA 0.182 4.520 4.340 -0.002 0.000 0.280 380 Q C -0.148 175.863 176.000 0.019 0.000 1.033 380 Q CA 1.171 56.980 55.803 0.011 0.000 0.903 380 Q CB 0.255 29.003 28.738 0.017 0.000 1.195 380 Q HN 0.592 nan 8.270 nan 0.000 0.386 381 K N 0.000 120.409 120.400 0.015 0.000 2.780 381 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 381 K CA 0.000 56.305 56.287 0.030 0.000 0.838 381 K CB 0.000 32.502 32.500 0.003 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543