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 1olm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGRVGDLSP RQKEALAKFR ENVQDVLPAL PNPDDYFLLR WLRARSFDLQ DATA SEQUENCE KSEAMLRKHV EFRKQKDIDN IISWQPPEVI QQYLSGGMCG YDLDGCPVWY DATA SEQUENCE DIIGPLDAKG LLFSASKQDL LRTKMRECEL LLQECAHQTT KLGRKVETIT DATA SEQUENCE IIYDCEGLGL KHLWKPAVEA YGEFLCMFEE NYPETLKRLF VVKAPKLFPV DATA SEQUENCE AYNLIKPFLS EDTRKKIMVL GANWKEVLLK HISPDQVPVE YGGTMTDPDG DATA SEQUENCE NPKCKSKINY GGDIPRKYYV RDQVKQQYEH SVQISRGSSH QVEYEILFPG DATA SEQUENCE CVLRWQFMSD GADVGFGIFL KTXXXERQRA GEMTEVLPNQ RYNSHLVPED DATA SEQUENCE GTLTCSDPGI YVLRFDNTYS FIHAKKVNFT VEVLLPDKAS EEKMKQLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 S N -1.450 114.226 115.700 -0.040 0.000 2.679 2 S HA 0.411 4.895 4.470 0.022 0.000 0.258 2 S C 1.024 175.640 174.600 0.025 0.000 1.068 2 S CA 1.155 59.351 58.200 -0.007 0.000 1.115 2 S CB 0.851 64.056 63.200 0.008 0.000 1.078 2 S HN 1.862 nan 8.310 nan 0.000 0.603 3 G N 1.638 110.439 108.800 0.001 0.000 2.176 3 G HA2 -0.257 3.716 3.960 0.022 0.000 0.252 3 G HA3 -0.257 3.716 3.960 0.022 0.000 0.252 3 G C -0.049 174.962 174.900 0.186 0.000 1.024 3 G CA 0.304 45.481 45.100 0.128 0.000 0.755 3 G HN 0.668 nan 8.290 nan 0.000 0.507 4 R N -1.098 119.454 120.500 0.086 0.000 2.787 4 R HA 0.597 4.950 4.340 0.022 0.000 0.271 4 R C 0.606 176.928 176.300 0.037 0.000 0.993 4 R CA -0.933 55.210 56.100 0.071 0.000 0.993 4 R CB 1.706 32.046 30.300 0.067 0.000 1.155 4 R HN 0.097 nan 8.270 nan 0.000 0.486 5 V N 2.207 122.119 119.914 -0.005 0.000 2.625 5 V HA 0.035 4.168 4.120 0.022 0.000 0.305 5 V C 1.436 177.532 176.094 0.003 0.000 1.055 5 V CA 1.928 64.183 62.300 -0.075 0.000 1.209 5 V CB 0.444 32.095 31.823 -0.287 0.000 0.877 5 V HN 1.142 nan 8.190 nan 0.000 0.489 6 G N 3.999 112.796 108.800 -0.005 0.000 2.195 6 G HA2 -0.227 3.746 3.960 0.022 0.000 0.246 6 G HA3 -0.227 3.746 3.960 0.022 0.000 0.246 6 G C 0.118 175.025 174.900 0.011 0.000 0.984 6 G CA 0.329 45.438 45.100 0.015 0.000 0.633 6 G HN 0.878 nan 8.290 nan 0.000 0.525 7 D N 0.041 120.445 120.400 0.006 0.000 3.078 7 D HA 0.393 5.047 4.640 0.022 0.000 0.363 7 D C 0.254 176.542 176.300 -0.020 0.000 1.391 7 D CA -0.358 53.640 54.000 -0.003 0.000 0.754 7 D CB -0.240 40.564 40.800 0.007 0.000 1.238 7 D HN 0.330 nan 8.370 nan 0.000 0.500 8 L N 1.135 122.342 121.223 -0.027 0.000 2.309 8 L HA 0.488 4.841 4.340 0.022 0.000 0.282 8 L C 0.975 177.801 176.870 -0.073 0.000 1.036 8 L CA -0.887 53.920 54.840 -0.055 0.000 0.806 8 L CB 1.701 43.745 42.059 -0.026 0.000 1.220 8 L HN 0.146 nan 8.230 nan 0.000 0.429 9 S N 2.089 117.716 115.700 -0.121 0.000 2.589 9 S HA 0.217 4.701 4.470 0.022 0.000 0.265 9 S C -1.866 172.680 174.600 -0.089 0.000 1.342 9 S CA -0.977 57.159 58.200 -0.107 0.000 1.005 9 S CB 0.685 63.801 63.200 -0.140 0.000 0.909 9 S HN 0.429 nan 8.310 nan 0.000 0.555 10 P HA -0.144 nan 4.420 nan 0.000 0.216 10 P C 1.619 178.888 177.300 -0.052 0.000 1.154 10 P CA 1.357 64.430 63.100 -0.046 0.000 0.865 10 P CB 0.013 31.691 31.700 -0.037 0.000 0.789 11 R N -0.352 120.100 120.500 -0.079 0.000 2.090 11 R HA -0.097 4.256 4.340 0.022 0.000 0.228 11 R C 2.311 178.550 176.300 -0.102 0.000 1.110 11 R CA 1.390 57.442 56.100 -0.080 0.000 0.973 11 R CB -0.457 29.784 30.300 -0.099 0.000 0.869 11 R HN 0.193 nan 8.270 nan 0.000 0.440 12 Q N -0.229 119.450 119.800 -0.203 0.000 2.123 12 Q HA -0.121 4.233 4.340 0.022 0.000 0.199 12 Q C 1.906 177.913 176.000 0.011 0.000 0.966 12 Q CA 1.373 57.019 55.803 -0.262 0.000 0.845 12 Q CB 0.045 28.436 28.738 -0.578 0.000 0.907 12 Q HN 0.221 nan 8.270 nan 0.000 0.439 13 K N 0.908 121.301 120.400 -0.012 0.000 2.057 13 K HA -0.228 4.105 4.320 0.022 0.000 0.207 13 K C 1.975 178.607 176.600 0.053 0.000 1.049 13 K CA 1.432 57.737 56.287 0.029 0.000 0.931 13 K CB 0.061 32.562 32.500 0.003 0.000 0.714 13 K HN 0.155 nan 8.250 nan 0.000 0.440 14 E N -0.229 119.992 120.200 0.036 0.000 2.047 14 E HA -0.181 4.182 4.350 0.022 0.000 0.191 14 E C 1.793 178.443 176.600 0.083 0.000 0.987 14 E CA 1.031 57.459 56.400 0.047 0.000 0.799 14 E CB -0.065 29.650 29.700 0.026 0.000 0.752 14 E HN 0.371 nan 8.360 nan 0.000 0.449 15 A N 1.024 123.908 122.820 0.108 0.000 1.908 15 A HA -0.187 4.146 4.320 0.022 0.000 0.218 15 A C 2.140 179.843 177.584 0.198 0.000 1.181 15 A CA 1.395 53.529 52.037 0.160 0.000 0.627 15 A CB -0.725 18.416 19.000 0.235 0.000 0.818 15 A HN 0.393 nan 8.150 nan 0.000 0.445 16 L N -0.118 121.231 121.223 0.212 0.000 2.012 16 L HA -0.116 4.238 4.340 0.022 0.000 0.210 16 L C 2.668 179.656 176.870 0.196 0.000 1.073 16 L CA 2.386 57.357 54.840 0.218 0.000 0.748 16 L CB -0.956 41.211 42.059 0.180 0.000 0.891 16 L HN 0.355 nan 8.230 nan 0.000 0.431 17 A N -0.481 122.418 122.820 0.131 0.000 1.865 17 A HA -0.286 4.047 4.320 0.022 0.000 0.217 17 A C 2.350 179.994 177.584 0.100 0.000 1.191 17 A CA 2.295 54.389 52.037 0.095 0.000 0.623 17 A CB -0.651 18.387 19.000 0.063 0.000 0.826 17 A HN 0.522 nan 8.150 nan 0.000 0.444 18 K N -1.604 118.864 120.400 0.113 0.000 2.063 18 K HA -0.143 4.190 4.320 0.022 0.000 0.208 18 K C 1.759 178.450 176.600 0.152 0.000 1.048 18 K CA 1.597 57.950 56.287 0.109 0.000 0.928 18 K CB -0.390 32.173 32.500 0.106 0.000 0.713 18 K HN 0.447 nan 8.250 nan 0.000 0.442 19 F N 2.071 122.035 119.950 0.023 0.000 2.065 19 F HA -0.221 4.318 4.527 0.021 0.000 0.298 19 F C 2.400 178.205 175.800 0.009 0.000 1.112 19 F CA 1.580 59.586 58.000 0.010 0.000 1.212 19 F CB -0.340 38.665 39.000 0.008 0.000 0.975 19 F HN -0.100 nan 8.300 nan 0.000 0.476 20 R N 0.370 120.861 120.500 -0.015 0.000 2.091 20 R HA -0.197 4.157 4.340 0.022 0.000 0.238 20 R C 2.240 178.468 176.300 -0.120 0.000 1.136 20 R CA 2.081 58.109 56.100 -0.120 0.000 0.959 20 R CB -0.399 29.898 30.300 -0.005 0.000 0.856 20 R HN 0.422 nan 8.270 nan 0.000 0.437 21 E N -0.154 120.016 120.200 -0.049 0.000 2.085 21 E HA -0.184 4.179 4.350 0.022 0.000 0.194 21 E C 1.753 178.311 176.600 -0.071 0.000 0.994 21 E CA 1.229 57.603 56.400 -0.044 0.000 0.801 21 E CB -0.094 29.601 29.700 -0.008 0.000 0.743 21 E HN 0.383 nan 8.360 nan 0.000 0.453 22 N N 0.244 118.898 118.700 -0.076 0.000 2.244 22 N HA -0.114 4.639 4.740 0.022 0.000 0.183 22 N C 1.610 177.032 175.510 -0.146 0.000 1.016 22 N CA 1.244 54.250 53.050 -0.074 0.000 0.866 22 N CB 0.253 38.736 38.487 -0.007 0.000 0.980 22 N HN 0.171 nan 8.380 nan 0.000 0.430 23 V N -2.523 117.232 119.914 -0.264 0.000 3.319 23 V HA 0.260 4.393 4.120 0.022 0.000 0.317 23 V C 1.738 177.706 176.094 -0.210 0.000 1.411 23 V CA -0.113 62.016 62.300 -0.285 0.000 1.112 23 V CB 0.447 31.977 31.823 -0.489 0.000 1.031 23 V HN -0.173 nan 8.190 nan 0.000 0.448 24 Q N 3.566 123.270 119.800 -0.160 0.000 2.182 24 Q HA -0.295 4.058 4.340 0.022 0.000 0.213 24 Q C 1.808 177.748 176.000 -0.099 0.000 1.000 24 Q CA 2.872 58.608 55.803 -0.112 0.000 0.889 24 Q CB -0.547 28.145 28.738 -0.078 0.000 0.932 24 Q HN 0.939 nan 8.270 nan 0.000 0.415 25 D N -1.450 118.892 120.400 -0.096 0.000 2.312 25 D HA -0.103 4.551 4.640 0.022 0.000 0.211 25 D C 1.445 177.694 176.300 -0.086 0.000 0.964 25 D CA 1.315 55.268 54.000 -0.079 0.000 0.877 25 D CB -0.212 40.546 40.800 -0.070 0.000 0.924 25 D HN 0.376 nan 8.370 nan 0.000 0.515 26 V N -2.438 117.412 119.914 -0.106 0.000 3.621 26 V HA 0.196 4.330 4.120 0.022 0.000 0.285 26 V C 2.238 178.268 176.094 -0.106 0.000 1.346 26 V CA -0.205 62.031 62.300 -0.105 0.000 1.104 26 V CB -0.453 31.298 31.823 -0.119 0.000 0.913 26 V HN 0.018 nan 8.190 nan 0.000 0.432 27 L N 0.137 121.295 121.223 -0.108 0.000 2.093 27 L HA 0.047 4.400 4.340 0.022 0.000 0.208 27 L C 0.126 176.933 176.870 -0.105 0.000 1.085 27 L CA 1.452 56.226 54.840 -0.110 0.000 0.755 27 L CB -1.750 40.249 42.059 -0.100 0.000 0.904 27 L HN 0.359 nan 8.230 nan 0.000 0.435 28 P HA -0.192 nan 4.420 nan 0.000 0.216 28 P C 1.089 178.343 177.300 -0.076 0.000 1.150 28 P CA 1.614 64.671 63.100 -0.071 0.000 0.843 28 P CB 0.022 31.687 31.700 -0.058 0.000 0.787 29 A N -1.724 121.048 122.820 -0.081 0.000 2.276 29 A HA 0.138 4.472 4.320 0.022 0.000 0.212 29 A C 0.650 178.180 177.584 -0.090 0.000 1.230 29 A CA 0.206 52.197 52.037 -0.078 0.000 0.844 29 A CB -1.047 17.908 19.000 -0.076 0.000 0.860 29 A HN 0.130 nan 8.150 nan 0.000 0.486 30 L N -0.783 120.369 121.223 -0.117 0.000 2.325 30 L HA 0.337 4.690 4.340 0.022 0.000 0.278 30 L C -1.472 175.305 176.870 -0.156 0.000 1.023 30 L CA -2.097 52.647 54.840 -0.160 0.000 0.811 30 L CB 1.579 43.466 42.059 -0.287 0.000 1.249 30 L HN 0.016 nan 8.230 nan 0.000 0.431 31 P HA -0.119 nan 4.420 nan 0.000 0.215 31 P C 0.008 177.244 177.300 -0.108 0.000 1.157 31 P CA 1.261 64.311 63.100 -0.083 0.000 0.868 31 P CB 0.189 31.868 31.700 -0.034 0.000 0.788 32 N N -2.107 116.477 118.700 -0.193 0.000 2.751 32 N HA 0.154 4.907 4.740 0.022 0.000 0.234 32 N C -2.886 172.465 175.510 -0.264 0.000 1.403 32 N CA -1.603 51.358 53.050 -0.148 0.000 0.747 32 N CB 0.285 38.750 38.487 -0.037 0.000 1.326 32 N HN -0.134 nan 8.380 nan 0.000 0.532 33 P HA 0.198 nan 4.420 nan 0.000 0.218 33 P C -0.549 176.781 177.300 0.049 0.000 1.793 33 P CA -0.203 62.705 63.100 -0.319 0.000 0.941 33 P CB -0.430 31.110 31.700 -0.266 0.000 1.919 34 D N -1.006 119.480 120.400 0.144 0.000 2.414 34 D HA -0.009 4.645 4.640 0.022 0.000 0.259 34 D C 0.783 177.233 176.300 0.249 0.000 1.269 34 D CA -0.237 53.882 54.000 0.198 0.000 1.028 34 D CB 0.177 41.125 40.800 0.245 0.000 1.093 34 D HN -0.156 nan 8.370 nan 0.000 0.545 35 D N -1.338 119.137 120.400 0.125 0.000 2.144 35 D HA -0.153 4.501 4.640 0.022 0.000 0.199 35 D C 1.945 178.259 176.300 0.023 0.000 0.984 35 D CA 1.194 55.211 54.000 0.028 0.000 0.834 35 D CB -0.487 40.233 40.800 -0.134 0.000 0.955 35 D HN 0.447 nan 8.370 nan 0.000 0.465 36 Y N -0.130 120.261 120.300 0.151 0.000 2.128 36 Y HA -0.197 4.363 4.550 0.017 0.000 0.284 36 Y C 2.287 178.269 175.900 0.138 0.000 1.154 36 Y CA 0.948 59.119 58.100 0.119 0.000 1.149 36 Y CB -0.702 37.822 38.460 0.108 0.000 0.976 36 Y HN -0.040 nan 8.280 nan 0.000 0.505 37 F N 0.446 120.550 119.950 0.257 0.000 2.069 37 F HA -0.250 4.288 4.527 0.019 0.000 0.298 37 F C 1.985 177.970 175.800 0.308 0.000 1.113 37 F CA 1.589 59.728 58.000 0.231 0.000 1.214 37 F CB -0.583 38.563 39.000 0.243 0.000 0.978 37 F HN -0.078 nan 8.300 nan 0.000 0.474 38 L N -0.086 121.395 121.223 0.430 0.000 2.083 38 L HA -0.241 4.113 4.340 0.022 0.000 0.209 38 L C 2.457 179.457 176.870 0.216 0.000 1.083 38 L CA 1.214 56.328 54.840 0.456 0.000 0.752 38 L CB -0.786 41.557 42.059 0.474 0.000 0.899 38 L HN 0.269 nan 8.230 nan 0.000 0.433 39 L N -0.828 120.425 121.223 0.051 0.000 2.291 39 L HA -0.129 4.225 4.340 0.022 0.000 0.214 39 L C 2.780 179.497 176.870 -0.255 0.000 1.120 39 L CA 0.725 55.495 54.840 -0.116 0.000 0.799 39 L CB -0.367 41.674 42.059 -0.031 0.000 0.925 39 L HN 0.195 nan 8.230 nan 0.000 0.446 40 R N -0.691 119.622 120.500 -0.312 0.000 2.081 40 R HA -0.193 4.161 4.340 0.022 0.000 0.235 40 R C 2.104 177.978 176.300 -0.709 0.000 1.131 40 R CA 2.049 57.820 56.100 -0.550 0.000 0.960 40 R CB -0.454 29.399 30.300 -0.746 0.000 0.856 40 R HN 0.382 nan 8.270 nan 0.000 0.436 41 W N 1.014 122.074 121.300 -0.401 0.000 2.358 41 W HA -0.086 4.587 4.660 0.023 0.000 0.303 41 W C 2.049 178.259 176.519 -0.514 0.000 1.208 41 W CA 0.420 57.531 57.345 -0.390 0.000 1.274 41 W CB -0.566 28.747 29.460 -0.244 0.000 1.138 41 W HN -0.001 nan 8.180 nan 0.000 0.515 42 L N 0.063 120.973 121.223 -0.522 0.000 2.027 42 L HA -0.153 4.201 4.340 0.022 0.000 0.206 42 L C 2.703 179.054 176.870 -0.865 0.000 1.074 42 L CA 1.395 55.691 54.840 -0.906 0.000 0.745 42 L CB -0.806 40.464 42.059 -1.315 0.000 0.898 42 L HN -0.065 nan 8.230 nan 0.000 0.433 43 R N -0.104 119.997 120.500 -0.665 0.000 2.091 43 R HA -0.157 4.196 4.340 0.022 0.000 0.238 43 R C 2.335 178.492 176.300 -0.239 0.000 1.136 43 R CA 1.385 57.291 56.100 -0.323 0.000 0.959 43 R CB -0.513 29.680 30.300 -0.177 0.000 0.856 43 R HN 0.367 nan 8.270 nan 0.000 0.437 44 A N 0.696 123.341 122.820 -0.292 0.000 2.070 44 A HA -0.106 4.228 4.320 0.022 0.000 0.220 44 A C 1.457 178.939 177.584 -0.169 0.000 1.159 44 A CA 1.186 53.082 52.037 -0.235 0.000 0.656 44 A CB 0.041 18.862 19.000 -0.298 0.000 0.800 44 A HN 0.098 nan 8.150 nan 0.000 0.453 45 R N -1.054 119.335 120.500 -0.185 0.000 2.629 45 R HA 0.262 4.616 4.340 0.022 0.000 0.386 45 R C 0.074 176.314 176.300 -0.100 0.000 1.071 45 R CA 0.498 56.521 56.100 -0.130 0.000 1.104 45 R CB -0.453 29.772 30.300 -0.125 0.000 1.370 45 R HN 0.358 nan 8.270 nan 0.000 0.574 46 S N 0.793 116.450 115.700 -0.071 0.000 3.641 46 S HA -0.199 4.284 4.470 0.022 0.000 0.346 46 S C 0.037 174.752 174.600 0.191 0.000 1.074 46 S CA 0.859 59.107 58.200 0.080 0.000 1.026 46 S CB -1.599 61.627 63.200 0.044 0.000 0.908 46 S HN 0.583 nan 8.310 nan 0.000 0.479 47 F N -1.012 118.860 119.950 -0.131 0.000 3.006 47 F HA -0.198 4.340 4.527 0.020 0.000 0.289 47 F C 0.701 176.428 175.800 -0.122 0.000 0.772 47 F CA 0.967 58.881 58.000 -0.144 0.000 1.162 47 F CB -1.226 37.710 39.000 -0.106 0.000 1.382 47 F HN 0.502 nan 8.300 nan 0.000 0.406 48 D N 1.810 122.198 120.400 -0.019 0.000 2.342 48 D HA 0.129 4.783 4.640 0.022 0.000 0.260 48 D C 1.278 177.532 176.300 -0.078 0.000 1.278 48 D CA 0.114 54.097 54.000 -0.029 0.000 0.910 48 D CB 0.495 41.278 40.800 -0.029 0.000 1.079 48 D HN 0.321 nan 8.370 nan 0.000 0.496 49 L N 3.083 124.284 121.223 -0.037 0.000 2.042 49 L HA -0.231 4.122 4.340 0.022 0.000 0.210 49 L C 2.475 179.362 176.870 0.029 0.000 1.076 49 L CA 1.258 56.089 54.840 -0.014 0.000 0.749 49 L CB -0.190 41.905 42.059 0.061 0.000 0.893 49 L HN 0.529 nan 8.230 nan 0.000 0.432 50 Q N -0.109 119.703 119.800 0.020 0.000 2.083 50 Q HA -0.198 4.155 4.340 0.022 0.000 0.198 50 Q C 2.198 178.206 176.000 0.014 0.000 0.969 50 Q CA 1.388 57.207 55.803 0.026 0.000 0.838 50 Q CB 0.203 28.949 28.738 0.014 0.000 0.900 50 Q HN 0.385 nan 8.270 nan 0.000 0.436 51 K N -0.638 119.755 120.400 -0.012 0.000 2.155 51 K HA -0.015 4.319 4.320 0.022 0.000 0.203 51 K C 2.168 178.755 176.600 -0.023 0.000 1.052 51 K CA 1.208 57.483 56.287 -0.021 0.000 0.948 51 K CB 0.144 32.622 32.500 -0.035 0.000 0.728 51 K HN 0.023 nan 8.250 nan 0.000 0.448 52 S N 1.140 116.801 115.700 -0.066 0.000 2.368 52 S HA -0.168 4.315 4.470 0.022 0.000 0.224 52 S C 1.898 176.573 174.600 0.124 0.000 1.029 52 S CA 1.139 59.280 58.200 -0.099 0.000 0.988 52 S CB -0.080 62.815 63.200 -0.509 0.000 0.838 52 S HN 0.361 nan 8.310 nan 0.000 0.462 53 E N 1.418 121.760 120.200 0.238 0.000 2.051 53 E HA -0.143 4.221 4.350 0.022 0.000 0.192 53 E C 2.174 178.800 176.600 0.044 0.000 0.991 53 E CA 0.999 57.535 56.400 0.228 0.000 0.799 53 E CB -0.281 29.526 29.700 0.178 0.000 0.748 53 E HN 0.452 nan 8.360 nan 0.000 0.449 54 A N 1.250 124.083 122.820 0.023 0.000 1.917 54 A HA -0.252 4.082 4.320 0.022 0.000 0.219 54 A C 2.249 179.816 177.584 -0.028 0.000 1.182 54 A CA 1.880 53.911 52.037 -0.010 0.000 0.633 54 A CB -0.679 18.317 19.000 -0.007 0.000 0.819 54 A HN 0.468 nan 8.150 nan 0.000 0.448 55 M N -1.244 118.350 119.600 -0.009 0.000 2.080 55 M HA -0.157 4.337 4.480 0.022 0.000 0.260 55 M C 2.118 178.327 176.300 -0.152 0.000 1.068 55 M CA 2.109 57.412 55.300 0.005 0.000 1.109 55 M CB -0.193 32.483 32.600 0.127 0.000 1.342 55 M HN 0.451 nan 8.290 nan 0.000 0.405 56 L N 0.300 121.334 121.223 -0.315 0.000 2.056 56 L HA -0.140 4.214 4.340 0.022 0.000 0.207 56 L C 2.270 178.916 176.870 -0.374 0.000 1.078 56 L CA 1.819 56.209 54.840 -0.750 0.000 0.749 56 L CB -0.621 41.011 42.059 -0.710 0.000 0.901 56 L HN 0.210 nan 8.230 nan 0.000 0.433 57 R N -0.384 119.994 120.500 -0.204 0.000 2.096 57 R HA -0.192 4.161 4.340 0.022 0.000 0.235 57 R C 2.336 178.582 176.300 -0.090 0.000 1.127 57 R CA 1.589 57.610 56.100 -0.132 0.000 0.968 57 R CB -0.321 29.924 30.300 -0.091 0.000 0.861 57 R HN 0.360 nan 8.270 nan 0.000 0.440 58 K N -0.122 120.236 120.400 -0.069 0.000 2.097 58 K HA -0.240 4.093 4.320 0.022 0.000 0.206 58 K C 2.005 178.618 176.600 0.021 0.000 1.049 58 K CA 1.752 58.025 56.287 -0.023 0.000 0.933 58 K CB -0.118 32.372 32.500 -0.018 0.000 0.717 58 K HN 0.196 nan 8.250 nan 0.000 0.442 59 H N -0.169 118.820 119.070 -0.134 0.000 2.395 59 H HA -0.023 4.546 4.556 0.023 0.000 0.299 59 H C 1.652 176.993 175.328 0.022 0.000 1.070 59 H CA 1.619 57.625 56.048 -0.070 0.000 1.356 59 H CB -0.084 29.531 29.762 -0.244 0.000 1.401 59 H HN -0.006 nan 8.280 nan 0.000 0.524 60 V N 0.656 120.478 119.914 -0.154 0.000 2.332 60 V HA -0.226 3.907 4.120 0.022 0.000 0.248 60 V C 2.437 178.452 176.094 -0.132 0.000 1.055 60 V CA 2.234 64.429 62.300 -0.175 0.000 1.038 60 V CB -0.506 31.239 31.823 -0.130 0.000 0.651 60 V HN 0.462 nan 8.190 nan 0.000 0.450 61 E N 0.075 120.232 120.200 -0.070 0.000 2.106 61 E HA -0.223 4.140 4.350 0.022 0.000 0.192 61 E C 1.914 178.500 176.600 -0.024 0.000 0.984 61 E CA 1.373 57.746 56.400 -0.046 0.000 0.806 61 E CB -0.479 29.208 29.700 -0.022 0.000 0.750 61 E HN 0.557 nan 8.360 nan 0.000 0.458 62 F N 1.106 120.972 119.950 -0.140 0.000 2.091 62 F HA -0.198 4.342 4.527 0.022 0.000 0.299 62 F C 2.125 177.828 175.800 -0.161 0.000 1.103 62 F CA 1.861 59.784 58.000 -0.128 0.000 1.228 62 F CB -0.015 38.926 39.000 -0.098 0.000 0.984 62 F HN -0.056 nan 8.300 nan 0.000 0.477 63 R N 0.225 120.552 120.500 -0.290 0.000 2.092 63 R HA -0.155 4.199 4.340 0.022 0.000 0.231 63 R C 2.314 178.439 176.300 -0.291 0.000 1.119 63 R CA 1.571 57.457 56.100 -0.357 0.000 0.970 63 R CB -0.388 29.747 30.300 -0.275 0.000 0.864 63 R HN 0.336 nan 8.270 nan 0.000 0.440 64 K N 0.718 120.988 120.400 -0.216 0.000 1.984 64 K HA -0.155 4.178 4.320 0.022 0.000 0.209 64 K C 2.081 178.571 176.600 -0.183 0.000 1.046 64 K CA 1.205 57.394 56.287 -0.165 0.000 0.934 64 K CB 0.122 32.551 32.500 -0.118 0.000 0.717 64 K HN -0.020 nan 8.250 nan 0.000 0.438 65 Q N 0.650 120.336 119.800 -0.190 0.000 2.135 65 Q HA -0.154 4.200 4.340 0.022 0.000 0.204 65 Q C 1.567 177.418 176.000 -0.249 0.000 0.981 65 Q CA 1.556 57.251 55.803 -0.179 0.000 0.856 65 Q CB -0.045 28.616 28.738 -0.130 0.000 0.902 65 Q HN 0.164 nan 8.270 nan 0.000 0.425 66 K N 0.662 120.821 120.400 -0.402 0.000 2.374 66 K HA 0.016 4.349 4.320 0.022 0.000 0.196 66 K C -0.383 176.011 176.600 -0.342 0.000 1.023 66 K CA 0.134 56.159 56.287 -0.438 0.000 1.103 66 K CB 0.200 32.263 32.500 -0.730 0.000 0.848 66 K HN 0.050 nan 8.250 nan 0.000 0.528 67 D N 0.355 120.594 120.400 -0.267 0.000 2.689 67 D HA -0.197 4.457 4.640 0.022 0.000 0.237 67 D C 0.493 176.698 176.300 -0.159 0.000 1.148 67 D CA 0.210 54.100 54.000 -0.183 0.000 0.656 67 D CB -0.786 39.922 40.800 -0.153 0.000 1.050 67 D HN 0.055 nan 8.370 nan 0.000 0.426 68 I N 0.356 120.816 120.570 -0.184 0.000 2.286 68 I HA -0.193 3.990 4.170 0.022 0.000 0.248 68 I C 1.970 178.074 176.117 -0.021 0.000 1.115 68 I CA 1.096 62.337 61.300 -0.099 0.000 1.392 68 I CB -0.632 37.317 38.000 -0.085 0.000 1.065 68 I HN 0.191 nan 8.210 nan 0.000 0.418 69 D N 1.004 121.383 120.400 -0.034 0.000 2.228 69 D HA -0.201 4.452 4.640 0.022 0.000 0.203 69 D C 1.279 177.589 176.300 0.017 0.000 0.988 69 D CA 1.260 55.258 54.000 -0.004 0.000 0.864 69 D CB -0.329 40.459 40.800 -0.020 0.000 0.928 69 D HN 0.504 nan 8.370 nan 0.000 0.469 70 N N -0.652 118.054 118.700 0.011 0.000 2.177 70 N HA 0.209 4.963 4.740 0.022 0.000 0.218 70 N C 1.372 176.932 175.510 0.083 0.000 1.182 70 N CA -0.185 52.890 53.050 0.042 0.000 0.882 70 N CB 1.096 39.602 38.487 0.031 0.000 1.052 70 N HN 0.040 nan 8.380 nan 0.000 0.519 71 I N 0.630 121.243 120.570 0.072 0.000 2.439 71 I HA -0.105 4.079 4.170 0.022 0.000 0.251 71 I C 1.485 177.732 176.117 0.216 0.000 1.139 71 I CA 1.050 62.422 61.300 0.120 0.000 1.438 71 I CB 0.220 38.255 38.000 0.057 0.000 1.085 71 I HN 0.165 nan 8.210 nan 0.000 0.427 72 I N 0.415 121.079 120.570 0.157 0.000 2.394 72 I HA -0.257 3.926 4.170 0.022 0.000 0.251 72 I C 2.520 178.724 176.117 0.146 0.000 1.136 72 I CA 1.489 62.879 61.300 0.149 0.000 1.425 72 I CB -0.259 37.809 38.000 0.112 0.000 1.079 72 I HN 0.353 nan 8.210 nan 0.000 0.425 73 S N -0.649 115.138 115.700 0.144 0.000 2.522 73 S HA -0.155 4.329 4.470 0.022 0.000 0.227 73 S C 0.477 175.171 174.600 0.157 0.000 0.986 73 S CA -0.424 57.849 58.200 0.121 0.000 0.929 73 S CB -0.470 62.789 63.200 0.098 0.000 0.769 73 S HN 0.454 nan 8.310 nan 0.000 0.529 74 W N 3.705 125.018 121.300 0.022 0.000 2.253 74 W HA 0.392 5.065 4.660 0.021 0.000 0.322 74 W C -0.513 176.021 176.519 0.025 0.000 1.342 74 W CA -0.439 56.919 57.345 0.021 0.000 1.218 74 W CB 0.466 29.937 29.460 0.017 0.000 1.205 74 W HN 0.095 nan 8.180 nan 0.000 0.551 75 Q N 7.623 127.028 119.800 -0.660 0.000 2.303 75 Q HA 0.318 4.671 4.340 0.022 0.000 0.257 75 Q C -2.015 173.259 176.000 -1.210 0.000 0.941 75 Q CA -2.141 53.265 55.803 -0.663 0.000 0.931 75 Q CB 0.973 29.500 28.738 -0.352 0.000 1.215 75 Q HN 0.326 nan 8.270 nan 0.000 0.437 76 P HA 0.134 nan 4.420 nan 0.000 0.270 76 P C -2.374 174.669 177.300 -0.428 0.000 1.223 76 P CA -1.073 61.490 63.100 -0.895 0.000 0.785 76 P CB -0.248 31.251 31.700 -0.334 0.000 0.923 77 P HA -0.089 nan 4.420 nan 0.000 0.265 77 P C 0.980 178.248 177.300 -0.054 0.000 1.187 77 P CA 0.345 63.404 63.100 -0.068 0.000 0.766 77 P CB 0.321 32.042 31.700 0.034 0.000 0.820 78 E N 2.565 122.760 120.200 -0.009 0.000 2.097 78 E HA -0.220 4.144 4.350 0.022 0.000 0.196 78 E C 1.596 178.181 176.600 -0.025 0.000 1.000 78 E CA 1.354 57.759 56.400 0.008 0.000 0.804 78 E CB -0.239 29.518 29.700 0.095 0.000 0.740 78 E HN 0.180 nan 8.360 nan 0.000 0.454 79 V N 0.917 120.808 119.914 -0.039 0.000 2.392 79 V HA -0.251 3.883 4.120 0.022 0.000 0.249 79 V C 2.199 178.272 176.094 -0.035 0.000 1.059 79 V CA 1.835 64.014 62.300 -0.201 0.000 1.051 79 V CB -0.272 31.400 31.823 -0.252 0.000 0.658 79 V HN 0.341 nan 8.190 nan 0.000 0.455 80 I N -0.637 119.923 120.570 -0.017 0.000 2.233 80 I HA -0.257 3.926 4.170 0.022 0.000 0.243 80 I C 2.650 178.751 176.117 -0.027 0.000 1.093 80 I CA 1.686 62.988 61.300 0.003 0.000 1.380 80 I CB -0.505 37.511 38.000 0.025 0.000 1.067 80 I HN 0.347 nan 8.210 nan 0.000 0.413 81 Q N 0.324 120.088 119.800 -0.060 0.000 2.152 81 Q HA -0.256 4.098 4.340 0.022 0.000 0.206 81 Q C 2.238 178.156 176.000 -0.137 0.000 0.985 81 Q CA 1.318 57.072 55.803 -0.083 0.000 0.863 81 Q CB -0.118 28.566 28.738 -0.091 0.000 0.904 81 Q HN 0.530 nan 8.270 nan 0.000 0.422 82 Q N -0.997 118.680 119.800 -0.204 0.000 2.137 82 Q HA -0.072 4.281 4.340 0.022 0.000 0.198 82 Q C 0.925 176.544 176.000 -0.635 0.000 0.960 82 Q CA 1.310 56.831 55.803 -0.471 0.000 0.847 82 Q CB 0.233 28.569 28.738 -0.670 0.000 0.915 82 Q HN 0.542 nan 8.270 nan 0.000 0.448 83 Y N -1.113 119.122 120.300 -0.108 0.000 2.471 83 Y HA 0.203 4.767 4.550 0.023 0.000 0.249 83 Y C 0.274 176.129 175.900 -0.074 0.000 1.116 83 Y CA -0.804 57.242 58.100 -0.090 0.000 1.240 83 Y CB 0.761 39.151 38.460 -0.118 0.000 1.251 83 Y HN -0.039 nan 8.280 nan 0.000 0.527 84 L N 2.617 123.862 121.223 0.037 0.000 2.456 84 L HA 0.236 4.589 4.340 0.022 0.000 0.277 84 L C 0.690 177.544 176.870 -0.027 0.000 1.124 84 L CA -0.461 54.386 54.840 0.011 0.000 0.880 84 L CB -0.177 41.891 42.059 0.016 0.000 1.192 84 L HN 0.172 nan 8.230 nan 0.000 0.463 85 S N 3.616 119.289 115.700 -0.046 0.000 2.600 85 S HA 0.863 5.346 4.470 0.022 0.000 0.265 85 S C 0.380 174.882 174.600 -0.164 0.000 1.325 85 S CA -0.030 58.096 58.200 -0.123 0.000 1.002 85 S CB 1.075 64.202 63.200 -0.121 0.000 0.921 85 S HN 1.679 nan 8.310 nan 0.000 0.554 86 G N -0.901 107.695 108.800 -0.341 0.000 2.541 86 G HA2 0.485 4.459 3.960 0.022 0.000 0.686 86 G HA3 0.485 4.459 3.960 0.022 0.000 0.686 86 G C -0.254 174.192 174.900 -0.757 0.000 1.286 86 G CA -0.273 44.518 45.100 -0.515 0.000 0.894 86 G HN 2.269 nan 8.290 nan 0.000 0.575 87 G N -1.202 106.740 108.800 -1.429 0.000 2.377 87 G HA2 0.611 4.584 3.960 0.022 0.000 0.297 87 G HA3 0.611 4.584 3.960 0.022 0.000 0.297 87 G C -0.668 173.581 174.900 -1.086 0.000 1.547 87 G CA 0.137 44.534 45.100 -1.173 0.000 0.833 87 G HN 1.369 nan 8.290 nan 0.000 0.583 88 M N 0.903 120.245 119.600 -0.430 0.000 2.162 88 M HA 0.566 5.059 4.480 0.022 0.000 0.356 88 M C -0.637 175.600 176.300 -0.106 0.000 1.303 88 M CA -0.279 54.998 55.300 -0.039 0.000 1.116 88 M CB 0.474 33.187 32.600 0.188 0.000 1.632 88 M HN 0.718 nan 8.290 nan 0.000 0.469 89 C N 5.437 124.705 119.300 -0.053 0.000 2.705 89 C HA 0.788 5.261 4.460 0.022 0.000 0.369 89 C C -0.002 174.960 174.990 -0.047 0.000 1.069 89 C CA 0.785 59.745 59.018 -0.096 0.000 1.260 89 C CB 0.108 27.714 27.740 -0.224 0.000 1.764 89 C HN 1.246 nan 8.230 nan 0.000 0.469 90 G N 4.674 113.350 108.800 -0.207 0.000 2.781 90 G HA2 -0.013 3.960 3.960 0.022 0.000 0.683 90 G HA3 -0.013 3.960 3.960 0.022 0.000 0.683 90 G C -1.521 173.115 174.900 -0.440 0.000 1.390 90 G CA -0.254 44.727 45.100 -0.197 0.000 0.850 90 G HN 1.127 nan 8.290 nan 0.000 0.557 91 Y N 0.586 120.953 120.300 0.111 0.000 2.499 91 Y HA 0.543 5.112 4.550 0.032 0.000 0.347 91 Y C 0.610 176.572 175.900 0.103 0.000 0.987 91 Y CA -0.288 57.873 58.100 0.103 0.000 1.044 91 Y CB 1.832 40.343 38.460 0.086 0.000 1.245 91 Y HN 0.943 nan 8.280 nan 0.000 0.461 92 D N 0.454 121.005 120.400 0.251 0.000 2.414 92 D HA 0.079 4.733 4.640 0.022 0.000 0.259 92 D C 0.670 177.077 176.300 0.179 0.000 1.269 92 D CA -0.297 53.824 54.000 0.200 0.000 1.028 92 D CB 0.641 41.557 40.800 0.193 0.000 1.093 92 D HN 0.573 nan 8.370 nan 0.000 0.545 93 L N -0.754 120.562 121.223 0.156 0.000 2.465 93 L HA -0.035 4.318 4.340 0.022 0.000 0.224 93 L C 0.993 177.921 176.870 0.098 0.000 1.145 93 L CA 0.851 55.760 54.840 0.116 0.000 0.834 93 L CB -0.294 41.823 42.059 0.096 0.000 0.944 93 L HN 0.356 nan 8.230 nan 0.000 0.451 94 D N -0.301 120.164 120.400 0.109 0.000 2.339 94 D HA 0.081 4.734 4.640 0.022 0.000 0.217 94 D C 1.631 177.975 176.300 0.072 0.000 1.050 94 D CA 0.991 55.041 54.000 0.083 0.000 0.856 94 D CB 0.794 41.644 40.800 0.083 0.000 0.922 94 D HN 0.337 nan 8.370 nan 0.000 0.518 95 G N 0.464 109.322 108.800 0.097 0.000 2.176 95 G HA2 -0.278 3.695 3.960 0.022 0.000 0.232 95 G HA3 -0.278 3.695 3.960 0.022 0.000 0.232 95 G C 0.500 175.489 174.900 0.148 0.000 0.986 95 G CA -0.017 45.127 45.100 0.073 0.000 0.643 95 G HN 0.370 nan 8.290 nan 0.000 0.522 96 C N 2.362 121.770 119.300 0.179 0.000 2.593 96 C HA 0.514 4.987 4.460 0.022 0.000 0.409 96 C C -1.232 173.935 174.990 0.294 0.000 1.304 96 C CA -1.183 57.954 59.018 0.198 0.000 2.007 96 C CB 0.732 28.550 27.740 0.130 0.000 2.614 96 C HN 0.377 nan 8.230 nan 0.000 0.585 97 P HA 0.153 nan 4.420 nan 0.000 0.266 97 P C -0.700 176.668 177.300 0.113 0.000 1.195 97 P CA 0.201 63.414 63.100 0.188 0.000 0.768 97 P CB 0.303 32.112 31.700 0.182 0.000 0.838 98 V N 4.074 124.012 119.914 0.040 0.000 2.435 98 V HA 0.355 4.488 4.120 0.022 0.000 0.290 98 V C -0.446 175.716 176.094 0.114 0.000 1.030 98 V CA -0.532 61.798 62.300 0.050 0.000 0.881 98 V CB 1.509 33.340 31.823 0.013 0.000 0.983 98 V HN 0.626 nan 8.190 nan 0.000 0.445 99 W N 5.684 126.924 121.300 -0.100 0.000 2.529 99 W HA 0.557 5.229 4.660 0.020 0.000 0.321 99 W C -1.936 174.476 176.519 -0.178 0.000 1.047 99 W CA -0.816 56.493 57.345 -0.060 0.000 1.216 99 W CB 1.650 31.081 29.460 -0.049 0.000 1.357 99 W HN 0.496 nan 8.180 nan 0.000 0.489 100 Y N 4.522 124.322 120.300 -0.833 0.000 2.326 100 Y HA 0.192 4.755 4.550 0.022 0.000 0.337 100 Y C 0.495 175.914 175.900 -0.803 0.000 1.023 100 Y CA -0.056 57.626 58.100 -0.696 0.000 1.143 100 Y CB 0.862 38.910 38.460 -0.687 0.000 1.183 100 Y HN 0.182 nan 8.280 nan 0.000 0.485 101 D N 4.367 124.583 120.400 -0.308 0.000 2.193 101 D HA 0.364 5.018 4.640 0.022 0.000 0.244 101 D C -0.566 175.485 176.300 -0.415 0.000 1.064 101 D CA -0.134 53.678 54.000 -0.313 0.000 0.845 101 D CB 1.944 42.482 40.800 -0.438 0.000 1.148 101 D HN 0.312 nan 8.370 nan 0.000 0.464 102 I N 3.826 124.194 120.570 -0.338 0.000 2.464 102 I HA 0.132 4.316 4.170 0.022 0.000 0.277 102 I C 0.927 176.927 176.117 -0.195 0.000 1.040 102 I CA -0.403 60.753 61.300 -0.240 0.000 1.153 102 I CB 1.147 39.004 38.000 -0.239 0.000 1.274 102 I HN 0.220 nan 8.210 nan 0.000 0.469 103 I N 3.958 124.393 120.570 -0.225 0.000 2.585 103 I HA 0.051 4.235 4.170 0.022 0.000 0.254 103 I C 2.517 178.578 176.117 -0.094 0.000 1.129 103 I CA 1.178 62.348 61.300 -0.217 0.000 1.455 103 I CB -0.452 37.370 38.000 -0.296 0.000 1.111 103 I HN 0.609 nan 8.210 nan 0.000 0.433 104 G N 2.456 111.218 108.800 -0.063 0.000 2.514 104 G HA2 -0.201 3.772 3.960 0.022 0.000 0.217 104 G HA3 -0.201 3.772 3.960 0.022 0.000 0.217 104 G C -0.698 174.318 174.900 0.193 0.000 1.198 104 G CA 1.084 46.223 45.100 0.066 0.000 0.780 104 G HN 0.336 nan 8.290 nan 0.000 0.565 105 P HA 0.199 nan 4.420 nan 0.000 0.253 105 P C 0.315 177.661 177.300 0.076 0.000 1.260 105 P CA -0.355 62.802 63.100 0.095 0.000 0.800 105 P CB 0.033 31.794 31.700 0.101 0.000 1.162 106 L N 1.587 122.863 121.223 0.088 0.000 2.455 106 L HA 0.189 4.542 4.340 0.022 0.000 0.272 106 L C 0.087 176.954 176.870 -0.005 0.000 1.174 106 L CA 0.536 55.402 54.840 0.043 0.000 0.869 106 L CB -0.170 41.909 42.059 0.034 0.000 1.130 106 L HN -0.231 nan 8.230 nan 0.000 0.474 107 D N 3.852 124.225 120.400 -0.045 0.000 2.479 107 D HA 0.388 5.042 4.640 0.022 0.000 0.247 107 D C 0.711 176.921 176.300 -0.150 0.000 1.119 107 D CA 0.266 54.194 54.000 -0.119 0.000 0.922 107 D CB 1.185 41.914 40.800 -0.120 0.000 1.014 107 D HN 0.650 nan 8.370 nan 0.000 0.510 108 A N 3.923 126.663 122.820 -0.133 0.000 1.929 108 A HA -0.109 4.225 4.320 0.022 0.000 0.216 108 A C 2.054 179.534 177.584 -0.173 0.000 1.176 108 A CA 0.954 52.951 52.037 -0.067 0.000 0.628 108 A CB -0.153 18.889 19.000 0.071 0.000 0.816 108 A HN 0.479 nan 8.150 nan 0.000 0.444 109 K N -0.645 119.472 120.400 -0.471 0.000 2.001 109 K HA -0.156 4.177 4.320 0.022 0.000 0.214 109 K C 2.163 178.092 176.600 -1.118 0.000 1.050 109 K CA 1.372 56.986 56.287 -1.123 0.000 0.934 109 K CB -0.601 31.161 32.500 -1.230 0.000 0.718 109 K HN 0.460 nan 8.250 nan 0.000 0.443 110 G N 1.368 109.819 108.800 -0.582 0.000 2.469 110 G HA2 -0.257 3.717 3.960 0.022 0.000 0.219 110 G HA3 -0.257 3.717 3.960 0.022 0.000 0.219 110 G C 1.507 176.207 174.900 -0.334 0.000 1.150 110 G CA 0.875 45.757 45.100 -0.362 0.000 0.763 110 G HN 0.114 nan 8.290 nan 0.000 0.561 111 L N -0.306 120.766 121.223 -0.252 0.000 2.027 111 L HA 0.059 4.413 4.340 0.022 0.000 0.206 111 L C 2.865 179.666 176.870 -0.114 0.000 1.074 111 L CA 0.561 55.320 54.840 -0.135 0.000 0.745 111 L CB -0.346 41.670 42.059 -0.071 0.000 0.898 111 L HN 0.160 nan 8.230 nan 0.000 0.433 112 L N -1.288 119.841 121.223 -0.156 0.000 2.275 112 L HA -0.165 4.189 4.340 0.022 0.000 0.215 112 L C 1.987 178.916 176.870 0.099 0.000 1.119 112 L CA 0.665 55.489 54.840 -0.026 0.000 0.790 112 L CB -0.280 41.812 42.059 0.055 0.000 0.919 112 L HN 0.213 nan 8.230 nan 0.000 0.443 113 F N -1.337 118.486 119.950 -0.211 0.000 2.797 113 F HA 0.051 4.592 4.527 0.023 0.000 0.302 113 F C 2.068 177.688 175.800 -0.300 0.000 1.130 113 F CA 0.099 57.880 58.000 -0.366 0.000 1.387 113 F CB -0.542 37.943 39.000 -0.859 0.000 1.107 113 F HN -0.057 nan 8.300 nan 0.000 0.577 114 S N -1.333 114.361 115.700 -0.009 0.000 2.604 114 S HA 0.628 5.111 4.470 0.022 0.000 0.235 114 S C 0.618 175.276 174.600 0.096 0.000 1.043 114 S CA 0.229 58.474 58.200 0.076 0.000 0.997 114 S CB 0.703 63.960 63.200 0.095 0.000 0.956 114 S HN 0.142 nan 8.310 nan 0.000 0.535 115 A N 1.591 124.455 122.820 0.073 0.000 2.594 115 A HA 0.749 5.082 4.320 0.022 0.000 0.291 115 A C -0.306 177.329 177.584 0.084 0.000 1.105 115 A CA -0.634 51.454 52.037 0.086 0.000 0.694 115 A CB 0.866 19.914 19.000 0.079 0.000 1.291 115 A HN 0.295 nan 8.150 nan 0.000 0.410 116 S N 0.194 115.950 115.700 0.093 0.000 2.576 116 S HA 0.247 4.730 4.470 0.022 0.000 0.276 116 S C 0.899 175.543 174.600 0.074 0.000 1.339 116 S CA 0.356 58.605 58.200 0.080 0.000 1.039 116 S CB 1.134 64.381 63.200 0.079 0.000 0.902 116 S HN 0.909 nan 8.310 nan 0.000 0.516 117 K N 1.272 121.707 120.400 0.057 0.000 2.103 117 K HA -0.231 4.102 4.320 0.022 0.000 0.207 117 K C 2.294 178.924 176.600 0.050 0.000 1.048 117 K CA 1.738 58.053 56.287 0.047 0.000 0.930 117 K CB -0.303 32.214 32.500 0.027 0.000 0.716 117 K HN 0.834 nan 8.250 nan 0.000 0.444 118 Q N 0.257 120.083 119.800 0.043 0.000 2.096 118 Q HA -0.218 4.136 4.340 0.022 0.000 0.204 118 Q C 1.096 177.117 176.000 0.036 0.000 0.982 118 Q CA 2.076 57.895 55.803 0.027 0.000 0.850 118 Q CB -0.013 28.730 28.738 0.008 0.000 0.901 118 Q HN 0.360 nan 8.270 nan 0.000 0.422 119 D N 0.282 120.739 120.400 0.095 0.000 2.144 119 D HA -0.126 4.527 4.640 0.022 0.000 0.200 119 D C 1.840 178.271 176.300 0.217 0.000 0.978 119 D CA 0.546 54.670 54.000 0.206 0.000 0.833 119 D CB -0.112 40.861 40.800 0.288 0.000 0.961 119 D HN 0.228 nan 8.370 nan 0.000 0.470 120 L N 0.513 121.818 121.223 0.136 0.000 2.046 120 L HA -0.088 4.265 4.340 0.022 0.000 0.208 120 L C 2.079 179.005 176.870 0.093 0.000 1.077 120 L CA 1.426 56.330 54.840 0.106 0.000 0.747 120 L CB -0.508 41.592 42.059 0.067 0.000 0.896 120 L HN 0.008 nan 8.230 nan 0.000 0.432 121 L N -0.958 120.318 121.223 0.087 0.000 2.093 121 L HA -0.165 4.188 4.340 0.022 0.000 0.208 121 L C 2.746 179.684 176.870 0.112 0.000 1.085 121 L CA 1.313 56.219 54.840 0.110 0.000 0.755 121 L CB -0.567 41.560 42.059 0.114 0.000 0.904 121 L HN 0.269 nan 8.230 nan 0.000 0.435 122 R N -0.154 120.371 120.500 0.043 0.000 2.096 122 R HA -0.153 4.200 4.340 0.022 0.000 0.235 122 R C 2.218 178.584 176.300 0.111 0.000 1.127 122 R CA 1.902 57.967 56.100 -0.057 0.000 0.968 122 R CB -0.215 29.822 30.300 -0.438 0.000 0.861 122 R HN 0.254 nan 8.270 nan 0.000 0.440 123 T N 1.196 115.905 114.554 0.259 0.000 2.746 123 T HA -0.097 4.267 4.350 0.022 0.000 0.267 123 T C 1.548 176.326 174.700 0.129 0.000 1.039 123 T CA 1.263 63.538 62.100 0.292 0.000 1.142 123 T CB -0.003 69.004 68.868 0.232 0.000 0.866 123 T HN 0.243 nan 8.240 nan 0.000 0.444 124 K N 1.039 121.467 120.400 0.047 0.000 2.097 124 K HA 0.118 4.452 4.320 0.022 0.000 0.205 124 K C 2.295 178.939 176.600 0.073 0.000 1.050 124 K CA 0.950 57.189 56.287 -0.080 0.000 0.938 124 K CB -0.466 31.831 32.500 -0.338 0.000 0.718 124 K HN 0.423 nan 8.250 nan 0.000 0.442 125 M N 0.330 120.048 119.600 0.197 0.000 2.108 125 M HA -0.154 4.339 4.480 0.022 0.000 0.261 125 M C 2.443 178.839 176.300 0.160 0.000 1.066 125 M CA 1.540 56.997 55.300 0.262 0.000 1.107 125 M CB -0.331 32.454 32.600 0.307 0.000 1.356 125 M HN 0.076 nan 8.290 nan 0.000 0.406 126 R N 0.722 121.307 120.500 0.143 0.000 2.096 126 R HA -0.151 4.203 4.340 0.022 0.000 0.235 126 R C 1.824 178.163 176.300 0.066 0.000 1.127 126 R CA 1.596 57.782 56.100 0.144 0.000 0.968 126 R CB -0.072 30.371 30.300 0.239 0.000 0.861 126 R HN 0.431 nan 8.270 nan 0.000 0.440 127 E N -0.230 119.967 120.200 -0.005 0.000 2.058 127 E HA -0.248 4.115 4.350 0.022 0.000 0.194 127 E C 2.139 178.594 176.600 -0.241 0.000 0.997 127 E CA 1.703 58.013 56.400 -0.152 0.000 0.801 127 E CB -0.142 29.342 29.700 -0.359 0.000 0.746 127 E HN 0.447 nan 8.360 nan 0.000 0.450 128 C N 1.190 120.342 119.300 -0.247 0.000 2.429 128 C HA -0.092 4.381 4.460 0.022 0.000 0.277 128 C C 2.458 177.305 174.990 -0.237 0.000 1.262 128 C CA 0.399 59.191 59.018 -0.378 0.000 1.733 128 C CB -0.690 26.592 27.740 -0.763 0.000 2.010 128 C HN 0.416 nan 8.230 nan 0.000 0.483 129 E N 0.777 120.947 120.200 -0.050 0.000 2.106 129 E HA -0.085 4.279 4.350 0.022 0.000 0.192 129 E C 2.147 178.778 176.600 0.051 0.000 0.984 129 E CA 0.886 57.337 56.400 0.085 0.000 0.806 129 E CB -0.465 29.326 29.700 0.152 0.000 0.750 129 E HN 0.652 nan 8.360 nan 0.000 0.458 130 L N 0.370 121.614 121.223 0.034 0.000 2.083 130 L HA -0.181 4.172 4.340 0.022 0.000 0.209 130 L C 2.560 179.452 176.870 0.037 0.000 1.083 130 L CA 0.794 55.663 54.840 0.048 0.000 0.752 130 L CB -0.369 41.736 42.059 0.077 0.000 0.899 130 L HN 0.110 nan 8.230 nan 0.000 0.433 131 L N -1.182 120.041 121.223 -0.000 0.000 2.056 131 L HA -0.222 4.132 4.340 0.022 0.000 0.207 131 L C 2.425 179.312 176.870 0.027 0.000 1.078 131 L CA 0.719 55.570 54.840 0.018 0.000 0.749 131 L CB -0.287 41.742 42.059 -0.050 0.000 0.901 131 L HN 0.197 nan 8.230 nan 0.000 0.433 132 L N -0.402 120.833 121.223 0.020 0.000 2.093 132 L HA -0.229 4.125 4.340 0.022 0.000 0.208 132 L C 2.610 179.486 176.870 0.009 0.000 1.085 132 L CA 1.608 56.480 54.840 0.053 0.000 0.755 132 L CB -0.759 41.379 42.059 0.130 0.000 0.904 132 L HN 0.322 nan 8.230 nan 0.000 0.435 133 Q N -0.651 119.132 119.800 -0.029 0.000 2.084 133 Q HA -0.281 4.073 4.340 0.022 0.000 0.202 133 Q C 2.084 177.892 176.000 -0.320 0.000 0.978 133 Q CA 1.812 57.510 55.803 -0.175 0.000 0.844 133 Q CB 0.027 28.680 28.738 -0.141 0.000 0.898 133 Q HN 0.404 nan 8.270 nan 0.000 0.426 134 E N -0.069 120.072 120.200 -0.097 0.000 2.110 134 E HA -0.154 4.209 4.350 0.022 0.000 0.193 134 E C 1.884 178.533 176.600 0.083 0.000 0.988 134 E CA 1.520 57.947 56.400 0.045 0.000 0.804 134 E CB -0.466 29.339 29.700 0.176 0.000 0.745 134 E HN 0.479 nan 8.360 nan 0.000 0.458 135 C N 0.048 119.382 119.300 0.056 0.000 2.413 135 C HA -0.099 4.375 4.460 0.022 0.000 0.276 135 C C 2.746 177.750 174.990 0.024 0.000 1.248 135 C CA 1.004 60.055 59.018 0.055 0.000 1.742 135 C CB -1.290 26.477 27.740 0.045 0.000 2.017 135 C HN 0.599 nan 8.230 nan 0.000 0.481 136 A N -0.247 122.560 122.820 -0.021 0.000 1.930 136 A HA -0.181 4.153 4.320 0.022 0.000 0.217 136 A C 1.888 179.519 177.584 0.077 0.000 1.175 136 A CA 1.688 53.720 52.037 -0.008 0.000 0.627 136 A CB -0.742 18.229 19.000 -0.049 0.000 0.815 136 A HN 0.695 nan 8.150 nan 0.000 0.443 137 H N -0.243 118.855 119.070 0.047 0.000 2.326 137 H HA -0.069 4.498 4.556 0.019 0.000 0.301 137 H C 2.264 177.591 175.328 -0.001 0.000 1.081 137 H CA 1.599 57.667 56.048 0.034 0.000 1.334 137 H CB -0.363 29.435 29.762 0.060 0.000 1.385 137 H HN 0.438 nan 8.280 nan 0.000 0.504 138 Q N 0.089 119.959 119.800 0.117 0.000 2.096 138 Q HA -0.101 4.253 4.340 0.022 0.000 0.204 138 Q C 2.270 178.266 176.000 -0.006 0.000 0.982 138 Q CA 1.425 57.226 55.803 -0.003 0.000 0.850 138 Q CB -0.684 28.047 28.738 -0.013 0.000 0.901 138 Q HN 0.452 nan 8.270 nan 0.000 0.422 139 T N 0.880 115.440 114.554 0.010 0.000 2.635 139 T HA -0.162 4.201 4.350 0.022 0.000 0.267 139 T C 1.903 176.603 174.700 0.000 0.000 1.040 139 T CA 2.094 64.186 62.100 -0.012 0.000 1.156 139 T CB -0.421 68.433 68.868 -0.023 0.000 0.863 139 T HN 0.372 nan 8.240 nan 0.000 0.430 140 T N 1.720 116.291 114.554 0.027 0.000 2.652 140 T HA -0.109 4.255 4.350 0.022 0.000 0.267 140 T C 1.991 176.694 174.700 0.005 0.000 1.039 140 T CA 1.265 63.380 62.100 0.025 0.000 1.153 140 T CB -0.201 68.696 68.868 0.047 0.000 0.863 140 T HN 0.337 nan 8.240 nan 0.000 0.428 141 K N 0.819 121.217 120.400 -0.005 0.000 2.057 141 K HA 0.001 4.334 4.320 0.022 0.000 0.207 141 K C 2.093 178.674 176.600 -0.032 0.000 1.049 141 K CA 1.154 57.425 56.287 -0.028 0.000 0.931 141 K CB -0.246 32.222 32.500 -0.054 0.000 0.714 141 K HN 0.347 nan 8.250 nan 0.000 0.440 142 L N -0.573 120.629 121.223 -0.035 0.000 2.509 142 L HA 0.117 4.471 4.340 0.022 0.000 0.222 142 L C 1.213 178.074 176.870 -0.015 0.000 1.123 142 L CA 0.567 55.388 54.840 -0.031 0.000 0.856 142 L CB 0.024 42.059 42.059 -0.039 0.000 0.985 142 L HN 0.534 nan 8.230 nan 0.000 0.456 143 G N 1.630 110.424 108.800 -0.010 0.000 2.136 143 G HA2 -0.272 3.701 3.960 0.022 0.000 0.242 143 G HA3 -0.272 3.701 3.960 0.022 0.000 0.242 143 G C 0.195 175.095 174.900 0.000 0.000 0.989 143 G CA 0.439 45.538 45.100 -0.001 0.000 0.682 143 G HN 0.547 nan 8.290 nan 0.000 0.522 144 R N -1.943 118.549 120.500 -0.013 0.000 2.710 144 R HA 0.708 5.061 4.340 0.022 0.000 0.270 144 R C -0.612 175.646 176.300 -0.071 0.000 1.021 144 R CA -1.273 54.813 56.100 -0.023 0.000 0.889 144 R CB 0.864 31.161 30.300 -0.005 0.000 1.243 144 R HN 0.054 nan 8.270 nan 0.000 0.464 145 K N 1.263 121.573 120.400 -0.150 0.000 2.436 145 K HA 0.173 4.506 4.320 0.022 0.000 0.282 145 K C -1.049 175.447 176.600 -0.173 0.000 1.044 145 K CA 0.043 56.154 56.287 -0.293 0.000 1.028 145 K CB 0.748 32.769 32.500 -0.799 0.000 0.919 145 K HN 0.478 nan 8.250 nan 0.000 0.474 146 V N 5.745 125.589 119.914 -0.116 0.000 2.448 146 V HA 0.305 4.438 4.120 0.022 0.000 0.295 146 V C 0.264 176.335 176.094 -0.039 0.000 1.025 146 V CA -0.349 61.923 62.300 -0.048 0.000 0.859 146 V CB 1.324 33.146 31.823 -0.002 0.000 0.988 146 V HN 0.977 nan 8.190 nan 0.000 0.431 147 E N 2.145 122.333 120.200 -0.020 0.000 2.744 147 E HA 0.179 4.542 4.350 0.022 0.000 0.210 147 E C 0.130 176.738 176.600 0.013 0.000 0.950 147 E CA -0.164 56.235 56.400 -0.001 0.000 1.282 147 E CB 1.046 30.739 29.700 -0.012 0.000 1.123 147 E HN 0.665 nan 8.360 nan 0.000 0.544 148 T N -0.439 114.129 114.554 0.023 0.000 2.907 148 T HA 0.750 5.114 4.350 0.022 0.000 0.290 148 T C 0.033 174.764 174.700 0.053 0.000 1.066 148 T CA -0.935 61.182 62.100 0.028 0.000 1.012 148 T CB 1.882 70.758 68.868 0.013 0.000 1.184 148 T HN 0.332 nan 8.240 nan 0.000 0.522 149 I N -1.792 118.809 120.570 0.052 0.000 2.828 149 I HA 0.727 4.910 4.170 0.022 0.000 0.302 149 I C -1.034 175.108 176.117 0.042 0.000 1.101 149 I CA -0.933 60.408 61.300 0.068 0.000 1.031 149 I CB 2.487 40.531 38.000 0.075 0.000 1.231 149 I HN 0.533 nan 8.210 nan 0.000 0.427 150 T N 5.689 120.274 114.554 0.053 0.000 2.794 150 T HA 0.615 4.979 4.350 0.022 0.000 0.280 150 T C -0.202 174.510 174.700 0.019 0.000 0.987 150 T CA -0.285 61.823 62.100 0.013 0.000 0.993 150 T CB 1.094 70.000 68.868 0.063 0.000 0.939 150 T HN 0.366 nan 8.240 nan 0.000 0.449 151 I N 4.184 124.742 120.570 -0.020 0.000 2.378 151 I HA 0.385 4.568 4.170 0.022 0.000 0.291 151 I C -0.643 175.461 176.117 -0.022 0.000 0.992 151 I CA -1.046 60.269 61.300 0.026 0.000 1.154 151 I CB 1.612 39.672 38.000 0.100 0.000 1.315 151 I HN 0.333 nan 8.210 nan 0.000 0.448 152 I N 6.758 127.202 120.570 -0.210 0.000 2.304 152 I HA 0.169 4.352 4.170 0.022 0.000 0.291 152 I C -0.588 175.450 176.117 -0.132 0.000 1.018 152 I CA -0.629 60.524 61.300 -0.245 0.000 1.260 152 I CB 0.408 37.954 38.000 -0.756 0.000 1.390 152 I HN 0.436 nan 8.210 nan 0.000 0.475 153 Y N 5.073 125.309 120.300 -0.107 0.000 2.593 153 Y HA 0.266 4.829 4.550 0.022 0.000 0.331 153 Y C 0.142 175.993 175.900 -0.081 0.000 0.986 153 Y CA -0.594 57.473 58.100 -0.055 0.000 1.262 153 Y CB 0.599 39.065 38.460 0.010 0.000 1.098 153 Y HN 0.484 nan 8.280 nan 0.000 0.506 154 D N 4.194 124.480 120.400 -0.189 0.000 2.365 154 D HA 0.130 4.784 4.640 0.022 0.000 0.237 154 D C -0.197 176.036 176.300 -0.112 0.000 1.190 154 D CA 0.006 53.939 54.000 -0.112 0.000 0.867 154 D CB 0.684 41.494 40.800 0.016 0.000 1.050 154 D HN 0.638 nan 8.370 nan 0.000 0.491 155 C N 3.651 122.917 119.300 -0.057 0.000 2.754 155 C HA 0.165 4.639 4.460 0.022 0.000 0.276 155 C C 1.007 175.972 174.990 -0.043 0.000 1.264 155 C CA -0.552 58.456 59.018 -0.017 0.000 1.700 155 C CB -1.480 26.320 27.740 0.099 0.000 1.885 155 C HN 0.590 nan 8.230 nan 0.000 0.607 156 E N 0.669 120.836 120.200 -0.055 0.000 2.558 156 E HA 0.281 4.644 4.350 0.022 0.000 0.255 156 E C 1.322 177.920 176.600 -0.004 0.000 0.968 156 E CA 1.079 57.464 56.400 -0.026 0.000 0.939 156 E CB 0.103 29.792 29.700 -0.019 0.000 0.921 156 E HN 0.605 nan 8.360 nan 0.000 0.477 157 G N 3.556 112.367 108.800 0.019 0.000 2.176 157 G HA2 -0.307 3.667 3.960 0.022 0.000 0.253 157 G HA3 -0.307 3.667 3.960 0.022 0.000 0.253 157 G C 0.125 175.068 174.900 0.071 0.000 0.979 157 G CA 0.176 45.309 45.100 0.055 0.000 0.641 157 G HN 0.585 nan 8.290 nan 0.000 0.530 158 L N 1.476 122.674 121.223 -0.042 0.000 2.559 158 L HA 0.552 4.906 4.340 0.022 0.000 0.274 158 L C 0.839 177.770 176.870 0.100 0.000 1.205 158 L CA 1.587 56.338 54.840 -0.149 0.000 0.907 158 L CB 0.429 42.432 42.059 -0.095 0.000 1.153 158 L HN 0.813 nan 8.230 nan 0.000 0.490 159 G N 3.893 112.898 108.800 0.342 0.000 2.749 159 G HA2 0.304 4.277 3.960 0.022 0.000 0.300 159 G HA3 0.304 4.277 3.960 0.022 0.000 0.300 159 G C 0.201 175.228 174.900 0.210 0.000 1.352 159 G CA -0.563 44.678 45.100 0.236 0.000 0.789 159 G HN 0.619 nan 8.290 nan 0.000 0.509 160 L N 0.232 121.515 121.223 0.100 0.000 2.191 160 L HA -0.071 4.283 4.340 0.022 0.000 0.212 160 L C 2.995 179.873 176.870 0.014 0.000 1.103 160 L CA 1.838 56.708 54.840 0.050 0.000 0.769 160 L CB -0.214 41.854 42.059 0.015 0.000 0.908 160 L HN 0.784 nan 8.230 nan 0.000 0.438 161 K N -0.604 119.770 120.400 -0.044 0.000 2.211 161 K HA -0.207 4.126 4.320 0.022 0.000 0.204 161 K C 1.636 178.143 176.600 -0.155 0.000 1.047 161 K CA 1.454 57.644 56.287 -0.161 0.000 0.935 161 K CB -0.364 31.968 32.500 -0.281 0.000 0.728 161 K HN 0.436 nan 8.250 nan 0.000 0.452 162 H N 0.557 119.643 119.070 0.027 0.000 2.556 162 H HA 0.079 4.649 4.556 0.023 0.000 0.268 162 H C 1.565 176.930 175.328 0.061 0.000 0.996 162 H CA 0.719 56.792 56.048 0.040 0.000 1.157 162 H CB 0.208 29.983 29.762 0.020 0.000 1.355 162 H HN 0.261 nan 8.280 nan 0.000 0.597 163 L N -0.615 120.694 121.223 0.144 0.000 2.567 163 L HA 0.043 4.397 4.340 0.022 0.000 0.225 163 L C 0.708 177.642 176.870 0.106 0.000 1.119 163 L CA -0.445 54.455 54.840 0.099 0.000 0.871 163 L CB -0.195 41.895 42.059 0.052 0.000 1.036 163 L HN 0.166 nan 8.230 nan 0.000 0.459 164 W N 3.128 124.385 121.300 -0.071 0.000 2.476 164 W HA -0.114 4.559 4.660 0.022 0.000 0.338 164 W C 1.633 178.122 176.519 -0.050 0.000 1.328 164 W CA 0.108 57.401 57.345 -0.087 0.000 1.300 164 W CB 0.505 29.898 29.460 -0.111 0.000 1.252 164 W HN -0.023 nan 8.180 nan 0.000 0.568 165 K N 5.748 125.930 120.400 -0.364 0.000 2.026 165 K HA -0.160 4.173 4.320 0.022 0.000 0.208 165 K C -0.690 175.603 176.600 -0.511 0.000 1.048 165 K CA 2.012 58.096 56.287 -0.339 0.000 0.929 165 K CB -0.925 31.436 32.500 -0.231 0.000 0.713 165 K HN 0.284 nan 8.250 nan 0.000 0.439 166 P HA -0.170 nan 4.420 nan 0.000 0.216 166 P C 0.809 177.740 177.300 -0.615 0.000 1.150 166 P CA 1.884 64.468 63.100 -0.860 0.000 0.843 166 P CB -0.023 30.865 31.700 -1.353 0.000 0.787 167 A N -0.766 121.687 122.820 -0.613 0.000 1.898 167 A HA -0.148 4.185 4.320 0.022 0.000 0.216 167 A C 2.305 179.859 177.584 -0.049 0.000 1.181 167 A CA 1.760 53.714 52.037 -0.138 0.000 0.620 167 A CB -1.668 17.416 19.000 0.139 0.000 0.819 167 A HN 0.022 nan 8.150 nan 0.000 0.442 168 V N 0.287 120.168 119.914 -0.055 0.000 2.343 168 V HA -0.282 3.852 4.120 0.022 0.000 0.247 168 V C 2.400 178.492 176.094 -0.003 0.000 1.051 168 V CA 2.304 64.628 62.300 0.039 0.000 1.036 168 V CB -0.942 30.910 31.823 0.048 0.000 0.654 168 V HN 0.633 nan 8.190 nan 0.000 0.451 169 E N 0.390 120.541 120.200 -0.082 0.000 2.077 169 E HA -0.189 4.174 4.350 0.022 0.000 0.193 169 E C 2.350 178.867 176.600 -0.137 0.000 0.989 169 E CA 1.310 57.646 56.400 -0.106 0.000 0.800 169 E CB -0.345 29.288 29.700 -0.113 0.000 0.746 169 E HN 0.603 nan 8.360 nan 0.000 0.452 170 A N 0.894 123.659 122.820 -0.091 0.000 1.902 170 A HA -0.213 4.121 4.320 0.022 0.000 0.217 170 A C 2.049 179.653 177.584 0.033 0.000 1.181 170 A CA 1.291 53.307 52.037 -0.035 0.000 0.623 170 A CB -0.744 18.248 19.000 -0.013 0.000 0.818 170 A HN 0.339 nan 8.150 nan 0.000 0.443 171 Y N 1.010 121.258 120.300 -0.088 0.000 2.224 171 Y HA -0.074 4.489 4.550 0.022 0.000 0.289 171 Y C 2.489 178.293 175.900 -0.159 0.000 1.146 171 Y CA 1.056 59.141 58.100 -0.025 0.000 1.182 171 Y CB -0.890 37.576 38.460 0.010 0.000 0.983 171 Y HN 0.233 nan 8.280 nan 0.000 0.524 172 G N -0.451 108.059 108.800 -0.482 0.000 2.432 172 G HA2 -0.231 3.742 3.960 0.022 0.000 0.219 172 G HA3 -0.231 3.742 3.960 0.022 0.000 0.219 172 G C 1.558 175.941 174.900 -0.863 0.000 1.135 172 G CA 0.873 45.161 45.100 -1.352 0.000 0.767 172 G HN 0.489 nan 8.290 nan 0.000 0.550 173 E N -0.433 119.517 120.200 -0.417 0.000 2.077 173 E HA -0.115 4.248 4.350 0.022 0.000 0.193 173 E C 2.059 178.585 176.600 -0.124 0.000 0.989 173 E CA 0.860 57.138 56.400 -0.203 0.000 0.800 173 E CB -0.219 29.433 29.700 -0.079 0.000 0.746 173 E HN 0.518 nan 8.360 nan 0.000 0.452 174 F N 1.570 121.399 119.950 -0.201 0.000 2.146 174 F HA -0.132 4.408 4.527 0.021 0.000 0.298 174 F C 1.873 177.566 175.800 -0.178 0.000 1.096 174 F CA 1.152 59.069 58.000 -0.137 0.000 1.275 174 F CB -0.267 38.670 39.000 -0.105 0.000 1.008 174 F HN -0.113 nan 8.300 nan 0.000 0.480 175 L N -0.534 120.259 121.223 -0.716 0.000 2.046 175 L HA -0.276 4.078 4.340 0.022 0.000 0.208 175 L C 2.683 179.318 176.870 -0.391 0.000 1.077 175 L CA 1.375 55.787 54.840 -0.714 0.000 0.747 175 L CB -1.125 40.619 42.059 -0.525 0.000 0.896 175 L HN 0.289 nan 8.230 nan 0.000 0.432 176 C N -0.877 118.247 119.300 -0.293 0.000 2.429 176 C HA -0.194 4.280 4.460 0.022 0.000 0.277 176 C C 2.859 177.736 174.990 -0.188 0.000 1.262 176 C CA 0.531 59.453 59.018 -0.159 0.000 1.733 176 C CB -0.576 27.107 27.740 -0.095 0.000 2.010 176 C HN 0.529 nan 8.230 nan 0.000 0.483 177 M N 0.134 119.609 119.600 -0.208 0.000 2.080 177 M HA -0.163 4.330 4.480 0.022 0.000 0.260 177 M C 2.110 178.284 176.300 -0.209 0.000 1.068 177 M CA 1.996 57.170 55.300 -0.209 0.000 1.109 177 M CB -1.121 31.444 32.600 -0.058 0.000 1.342 177 M HN 0.458 nan 8.290 nan 0.000 0.405 178 F N 1.697 121.397 119.950 -0.417 0.000 2.095 178 F HA -0.230 4.309 4.527 0.021 0.000 0.298 178 F C 2.140 177.809 175.800 -0.219 0.000 1.104 178 F CA 1.901 59.716 58.000 -0.308 0.000 1.232 178 F CB -0.326 38.271 39.000 -0.671 0.000 0.987 178 F HN 0.235 nan 8.300 nan 0.000 0.475 179 E N 0.373 120.454 120.200 -0.198 0.000 2.106 179 E HA -0.190 4.173 4.350 0.022 0.000 0.192 179 E C 2.082 178.505 176.600 -0.295 0.000 0.984 179 E CA 1.525 57.784 56.400 -0.235 0.000 0.806 179 E CB -0.369 29.264 29.700 -0.113 0.000 0.750 179 E HN 0.641 nan 8.360 nan 0.000 0.458 180 E N 0.160 120.201 120.200 -0.265 0.000 2.230 180 E HA 0.004 4.367 4.350 0.022 0.000 0.192 180 E C 1.471 177.907 176.600 -0.272 0.000 0.987 180 E CA 0.376 56.642 56.400 -0.224 0.000 0.841 180 E CB 0.190 29.770 29.700 -0.200 0.000 0.783 180 E HN 0.151 nan 8.360 nan 0.000 0.481 181 N N -0.687 117.734 118.700 -0.465 0.000 2.273 181 N HA 0.031 4.784 4.740 0.022 0.000 0.192 181 N C -0.338 174.483 175.510 -1.149 0.000 1.132 181 N CA 0.361 53.010 53.050 -0.668 0.000 0.887 181 N CB 0.791 38.802 38.487 -0.792 0.000 1.048 181 N HN 0.121 nan 8.380 nan 0.000 0.490 182 Y N 1.488 121.378 120.300 -0.683 0.000 2.517 182 Y HA 0.347 4.910 4.550 0.021 0.000 0.330 182 Y C -2.305 173.034 175.900 -0.935 0.000 0.917 182 Y CA -1.947 55.674 58.100 -0.798 0.000 1.131 182 Y CB 0.682 38.635 38.460 -0.844 0.000 1.175 182 Y HN -0.069 nan 8.280 nan 0.000 0.620 183 P HA -0.036 nan 4.420 nan 0.000 0.269 183 P C 0.146 177.091 177.300 -0.591 0.000 1.209 183 P CA 0.515 63.176 63.100 -0.731 0.000 0.776 183 P CB 0.916 32.065 31.700 -0.917 0.000 0.876 184 E N -0.192 119.770 120.200 -0.396 0.000 2.440 184 E HA -0.166 4.198 4.350 0.022 0.000 0.246 184 E C 0.321 176.797 176.600 -0.208 0.000 1.165 184 E CA 1.007 57.242 56.400 -0.274 0.000 0.726 184 E CB -2.325 27.192 29.700 -0.305 0.000 1.271 184 E HN 0.543 nan 8.360 nan 0.000 0.397 185 T N -0.797 113.651 114.554 -0.176 0.000 2.999 185 T HA 0.108 4.472 4.350 0.022 0.000 0.247 185 T C 0.657 175.377 174.700 0.034 0.000 1.012 185 T CA -0.160 61.897 62.100 -0.072 0.000 1.048 185 T CB 0.322 69.140 68.868 -0.084 0.000 1.020 185 T HN 0.109 nan 8.240 nan 0.000 0.478 186 L N 3.262 124.544 121.223 0.098 0.000 2.410 186 L HA 0.305 4.659 4.340 0.022 0.000 0.273 186 L C 1.242 178.111 176.870 -0.001 0.000 1.144 186 L CA 0.314 55.205 54.840 0.085 0.000 0.863 186 L CB 0.648 42.780 42.059 0.122 0.000 1.140 186 L HN -0.068 nan 8.230 nan 0.000 0.463 187 K N 4.186 124.572 120.400 -0.024 0.000 2.214 187 K HA 0.142 4.476 4.320 0.022 0.000 0.201 187 K C 0.267 176.800 176.600 -0.112 0.000 1.049 187 K CA 0.113 56.371 56.287 -0.049 0.000 0.978 187 K CB 0.434 32.921 32.500 -0.023 0.000 0.842 187 K HN 0.681 nan 8.250 nan 0.000 0.474 188 R N 0.115 120.508 120.500 -0.177 0.000 2.604 188 R HA 0.353 4.707 4.340 0.022 0.000 0.261 188 R C -2.311 173.733 176.300 -0.426 0.000 1.080 188 R CA -0.522 55.367 56.100 -0.352 0.000 0.917 188 R CB 1.366 31.364 30.300 -0.502 0.000 1.252 188 R HN 0.144 nan 8.270 nan 0.000 0.456 189 L N 4.361 125.297 121.223 -0.478 0.000 2.376 189 L HA 0.615 4.969 4.340 0.022 0.000 0.275 189 L C -1.585 175.025 176.870 -0.434 0.000 0.987 189 L CA -0.582 54.045 54.840 -0.355 0.000 0.828 189 L CB 1.039 42.991 42.059 -0.178 0.000 1.249 189 L HN 0.589 nan 8.230 nan 0.000 0.409 190 F N 4.878 124.785 119.950 -0.071 0.000 2.391 190 F HA 0.387 4.926 4.527 0.020 0.000 0.359 190 F C 0.197 175.962 175.800 -0.060 0.000 1.122 190 F CA -0.631 57.325 58.000 -0.073 0.000 1.120 190 F CB 1.456 40.418 39.000 -0.062 0.000 1.142 190 F HN 0.038 nan 8.300 nan 0.000 0.483 191 V N 5.216 125.166 119.914 0.060 0.000 2.432 191 V HA 0.408 4.542 4.120 0.022 0.000 0.271 191 V C -0.080 175.940 176.094 -0.122 0.000 1.046 191 V CA -0.641 61.638 62.300 -0.034 0.000 0.945 191 V CB 1.002 32.686 31.823 -0.231 0.000 0.992 191 V HN 0.569 nan 8.190 nan 0.000 0.471 192 V N 2.260 122.059 119.914 -0.191 0.000 2.628 192 V HA 0.678 4.812 4.120 0.022 0.000 0.306 192 V C 0.179 175.984 176.094 -0.482 0.000 1.045 192 V CA -1.167 60.851 62.300 -0.471 0.000 0.905 192 V CB 1.358 32.682 31.823 -0.832 0.000 0.997 192 V HN 0.850 nan 8.190 nan 0.000 0.436 193 K N 1.076 121.154 120.400 -0.536 0.000 3.129 193 K HA -0.161 4.172 4.320 0.022 0.000 0.273 193 K C 0.567 177.070 176.600 -0.163 0.000 1.123 193 K CA 0.802 56.908 56.287 -0.302 0.000 0.800 193 K CB -1.776 30.548 32.500 -0.293 0.000 1.238 193 K HN 1.534 nan 8.250 nan 0.000 0.492 194 A N 1.603 124.305 122.820 -0.196 0.000 2.548 194 A HA 0.229 4.563 4.320 0.022 0.000 0.247 194 A C -0.988 176.573 177.584 -0.039 0.000 1.067 194 A CA -0.484 51.462 52.037 -0.153 0.000 0.757 194 A CB -0.044 18.681 19.000 -0.459 0.000 0.996 194 A HN 0.174 nan 8.150 nan 0.000 0.504 195 P HA 0.292 nan 4.420 nan 0.000 0.310 195 P C 0.482 177.848 177.300 0.110 0.000 1.309 195 P CA -0.640 62.500 63.100 0.066 0.000 0.769 195 P CB 0.661 32.402 31.700 0.068 0.000 1.327 196 K N -0.144 120.313 120.400 0.094 0.000 2.209 196 K HA -0.108 4.226 4.320 0.022 0.000 0.204 196 K C 1.617 178.291 176.600 0.123 0.000 1.048 196 K CA 1.190 57.538 56.287 0.100 0.000 0.940 196 K CB -1.157 31.390 32.500 0.079 0.000 0.729 196 K HN 0.162 nan 8.250 nan 0.000 0.451 197 L N 1.158 122.456 121.223 0.125 0.000 2.551 197 L HA 0.049 4.402 4.340 0.022 0.000 0.228 197 L C 1.991 178.941 176.870 0.134 0.000 1.153 197 L CA 0.652 55.560 54.840 0.114 0.000 0.851 197 L CB -0.575 41.544 42.059 0.099 0.000 0.959 197 L HN 0.126 nan 8.230 nan 0.000 0.451 198 F N 1.491 121.469 119.950 0.047 0.000 2.095 198 F HA -0.158 4.382 4.527 0.022 0.000 0.298 198 F C -0.558 175.295 175.800 0.089 0.000 1.104 198 F CA 1.657 59.690 58.000 0.055 0.000 1.232 198 F CB -1.507 37.506 39.000 0.021 0.000 0.987 198 F HN 0.170 nan 8.300 nan 0.000 0.475 199 P HA -0.189 nan 4.420 nan 0.000 0.216 199 P C 2.118 179.400 177.300 -0.031 0.000 1.153 199 P CA 2.017 65.128 63.100 0.018 0.000 0.858 199 P CB -0.109 31.657 31.700 0.109 0.000 0.789 200 V N 0.085 119.996 119.914 -0.006 0.000 2.295 200 V HA -0.274 3.860 4.120 0.022 0.000 0.246 200 V C 2.469 178.536 176.094 -0.045 0.000 1.049 200 V CA 2.391 64.686 62.300 -0.008 0.000 1.024 200 V CB -1.718 30.117 31.823 0.021 0.000 0.648 200 V HN 0.109 nan 8.190 nan 0.000 0.447 201 A N -1.135 121.642 122.820 -0.070 0.000 1.898 201 A HA -0.255 4.079 4.320 0.022 0.000 0.216 201 A C 2.169 179.682 177.584 -0.119 0.000 1.181 201 A CA 1.989 53.987 52.037 -0.065 0.000 0.620 201 A CB -0.778 18.198 19.000 -0.039 0.000 0.819 201 A HN 0.637 nan 8.150 nan 0.000 0.442 202 Y N 1.152 121.182 120.300 -0.449 0.000 2.181 202 Y HA -0.212 4.351 4.550 0.022 0.000 0.288 202 Y C 2.170 177.940 175.900 -0.217 0.000 1.146 202 Y CA 1.939 59.768 58.100 -0.451 0.000 1.164 202 Y CB -0.379 37.581 38.460 -0.832 0.000 0.982 202 Y HN 0.377 nan 8.280 nan 0.000 0.515 203 N N 0.395 118.973 118.700 -0.203 0.000 2.223 203 N HA -0.169 4.585 4.740 0.022 0.000 0.185 203 N C 1.735 177.118 175.510 -0.212 0.000 1.016 203 N CA 1.376 54.301 53.050 -0.209 0.000 0.863 203 N CB -0.425 38.016 38.487 -0.078 0.000 0.983 203 N HN 0.490 nan 8.380 nan 0.000 0.429 204 L N -0.126 121.016 121.223 -0.136 0.000 2.083 204 L HA -0.131 4.222 4.340 0.022 0.000 0.209 204 L C 1.656 178.513 176.870 -0.022 0.000 1.083 204 L CA 0.953 55.759 54.840 -0.056 0.000 0.752 204 L CB -0.301 41.770 42.059 0.019 0.000 0.899 204 L HN 0.290 nan 8.230 nan 0.000 0.433 205 I N -4.612 115.920 120.570 -0.064 0.000 4.070 205 I HA 0.035 4.219 4.170 0.022 0.000 0.328 205 I C 2.089 178.102 176.117 -0.173 0.000 1.298 205 I CA 0.437 61.799 61.300 0.105 0.000 1.173 205 I CB -0.361 37.759 38.000 0.200 0.000 1.051 205 I HN -0.030 nan 8.210 nan 0.000 0.409 206 K N 1.998 122.096 120.400 -0.503 0.000 2.089 206 K HA -0.134 4.200 4.320 0.022 0.000 0.210 206 K C -0.605 175.780 176.600 -0.358 0.000 1.048 206 K CA 2.174 58.119 56.287 -0.570 0.000 0.926 206 K CB -1.127 30.983 32.500 -0.651 0.000 0.714 206 K HN 0.310 nan 8.250 nan 0.000 0.448 207 P HA -0.117 nan 4.420 nan 0.000 0.221 207 P C 0.441 177.458 177.300 -0.473 0.000 1.145 207 P CA 1.104 63.914 63.100 -0.483 0.000 0.795 207 P CB -0.020 31.291 31.700 -0.649 0.000 0.775 208 F N -1.654 118.202 119.950 -0.157 0.000 2.789 208 F HA 0.136 4.676 4.527 0.022 0.000 0.300 208 F C 1.184 176.894 175.800 -0.151 0.000 1.132 208 F CA 0.078 57.987 58.000 -0.151 0.000 1.404 208 F CB -0.554 38.341 39.000 -0.174 0.000 1.114 208 F HN -0.204 nan 8.300 nan 0.000 0.584 209 L N 0.512 121.720 121.223 -0.025 0.000 2.307 209 L HA 0.336 4.690 4.340 0.022 0.000 0.282 209 L C 0.776 177.620 176.870 -0.043 0.000 1.051 209 L CA -0.931 53.889 54.840 -0.033 0.000 0.804 209 L CB 1.263 43.296 42.059 -0.043 0.000 1.197 209 L HN 0.022 nan 8.230 nan 0.000 0.431 210 S N 0.635 116.314 115.700 -0.035 0.000 2.584 210 S HA 0.015 4.499 4.470 0.022 0.000 0.270 210 S C 0.918 175.496 174.600 -0.036 0.000 1.346 210 S CA -0.378 57.794 58.200 -0.047 0.000 1.018 210 S CB 1.261 64.423 63.200 -0.063 0.000 0.899 210 S HN 0.784 nan 8.310 nan 0.000 0.542 211 E N 0.704 120.880 120.200 -0.040 0.000 2.085 211 E HA -0.259 4.105 4.350 0.022 0.000 0.194 211 E C 1.448 178.032 176.600 -0.027 0.000 0.994 211 E CA 1.737 58.120 56.400 -0.028 0.000 0.801 211 E CB -0.315 29.366 29.700 -0.031 0.000 0.743 211 E HN 0.901 nan 8.360 nan 0.000 0.453 212 D N -1.051 119.325 120.400 -0.040 0.000 2.123 212 D HA -0.155 4.499 4.640 0.022 0.000 0.196 212 D C 1.772 178.053 176.300 -0.032 0.000 0.992 212 D CA 1.990 55.963 54.000 -0.045 0.000 0.833 212 D CB -0.039 40.719 40.800 -0.070 0.000 0.954 212 D HN 0.091 nan 8.370 nan 0.000 0.455 213 T N -0.522 114.021 114.554 -0.019 0.000 2.777 213 T HA -0.062 4.301 4.350 0.022 0.000 0.266 213 T C 1.966 176.667 174.700 0.002 0.000 1.040 213 T CA 0.859 62.960 62.100 0.001 0.000 1.141 213 T CB -0.142 68.741 68.868 0.026 0.000 0.868 213 T HN 0.154 nan 8.240 nan 0.000 0.444 214 R N 1.072 121.583 120.500 0.018 0.000 2.105 214 R HA -0.013 4.341 4.340 0.022 0.000 0.239 214 R C 2.453 178.761 176.300 0.014 0.000 1.135 214 R CA 1.107 57.239 56.100 0.053 0.000 0.967 214 R CB -0.122 30.218 30.300 0.067 0.000 0.861 214 R HN 0.339 nan 8.270 nan 0.000 0.442 215 K N 0.564 120.959 120.400 -0.008 0.000 2.283 215 K HA -0.109 4.225 4.320 0.022 0.000 0.202 215 K C 1.453 178.024 176.600 -0.048 0.000 1.048 215 K CA 0.999 57.272 56.287 -0.024 0.000 0.948 215 K CB 0.082 32.568 32.500 -0.024 0.000 0.742 215 K HN 0.121 nan 8.250 nan 0.000 0.458 216 K N 0.513 120.877 120.400 -0.061 0.000 2.404 216 K HA 0.162 4.495 4.320 0.022 0.000 0.194 216 K C 0.192 176.700 176.600 -0.153 0.000 1.023 216 K CA 0.029 56.253 56.287 -0.106 0.000 1.094 216 K CB 0.344 32.785 32.500 -0.098 0.000 0.841 216 K HN 0.025 nan 8.250 nan 0.000 0.523 217 I N 1.734 122.236 120.570 -0.112 0.000 2.337 217 I HA 0.114 4.298 4.170 0.022 0.000 0.291 217 I C -0.117 175.921 176.117 -0.131 0.000 1.046 217 I CA 0.059 61.279 61.300 -0.132 0.000 1.324 217 I CB 0.788 38.733 38.000 -0.092 0.000 1.409 217 I HN -0.040 nan 8.210 nan 0.000 0.494 218 M N 6.835 126.345 119.600 -0.149 0.000 2.072 218 M HA 0.329 4.823 4.480 0.022 0.000 0.331 218 M C -0.855 175.423 176.300 -0.038 0.000 1.004 218 M CA -0.779 54.483 55.300 -0.063 0.000 0.952 218 M CB 1.621 34.220 32.600 -0.002 0.000 1.511 218 M HN 0.230 nan 8.290 nan 0.000 0.422 219 V N 5.769 125.626 119.914 -0.095 0.000 2.470 219 V HA 0.245 4.379 4.120 0.022 0.000 0.276 219 V C 0.316 176.374 176.094 -0.061 0.000 1.040 219 V CA -0.227 61.971 62.300 -0.169 0.000 1.008 219 V CB 0.391 32.028 31.823 -0.310 0.000 0.990 219 V HN 0.716 nan 8.190 nan 0.000 0.477 220 L N 4.191 125.398 121.223 -0.026 0.000 2.360 220 L HA 0.692 5.046 4.340 0.022 0.000 0.271 220 L C 1.104 177.999 176.870 0.042 0.000 1.057 220 L CA -0.140 54.735 54.840 0.059 0.000 0.803 220 L CB 1.221 43.371 42.059 0.152 0.000 1.207 220 L HN 0.747 nan 8.230 nan 0.000 0.445 221 G N 0.008 108.863 108.800 0.092 0.000 2.773 221 G HA2 0.413 4.387 3.960 0.022 0.000 0.186 221 G HA3 0.413 4.387 3.960 0.022 0.000 0.186 221 G C 0.847 175.863 174.900 0.192 0.000 1.411 221 G CA 0.246 45.403 45.100 0.095 0.000 1.054 221 G HN 0.714 nan 8.290 nan 0.000 0.579 222 A N 0.172 123.075 122.820 0.138 0.000 2.015 222 A HA -0.037 4.296 4.320 0.022 0.000 0.219 222 A C 1.774 179.401 177.584 0.071 0.000 1.163 222 A CA 1.795 53.919 52.037 0.146 0.000 0.646 222 A CB -0.525 18.517 19.000 0.070 0.000 0.806 222 A HN 0.609 nan 8.150 nan 0.000 0.448 223 N N 0.231 118.956 118.700 0.043 0.000 2.375 223 N HA -0.073 4.681 4.740 0.022 0.000 0.220 223 N C 1.163 176.636 175.510 -0.062 0.000 1.170 223 N CA 0.248 53.267 53.050 -0.051 0.000 0.833 223 N CB -0.873 37.597 38.487 -0.027 0.000 1.069 223 N HN 0.860 nan 8.380 nan 0.000 0.479 224 W N 1.055 122.342 121.300 -0.023 0.000 2.363 224 W HA -0.028 4.645 4.660 0.021 0.000 0.296 224 W C 0.816 177.305 176.519 -0.050 0.000 1.212 224 W CA 0.274 57.596 57.345 -0.038 0.000 1.260 224 W CB -0.690 28.761 29.460 -0.016 0.000 1.131 224 W HN 0.028 nan 8.180 nan 0.000 0.530 225 K N 1.011 120.970 120.400 -0.735 0.000 2.063 225 K HA -0.190 4.144 4.320 0.022 0.000 0.208 225 K C 1.995 178.453 176.600 -0.237 0.000 1.048 225 K CA 2.312 58.253 56.287 -0.577 0.000 0.928 225 K CB -0.351 31.677 32.500 -0.787 0.000 0.713 225 K HN 0.217 nan 8.250 nan 0.000 0.442 226 E N 0.404 120.478 120.200 -0.210 0.000 2.110 226 E HA -0.152 4.211 4.350 0.022 0.000 0.193 226 E C 2.034 178.584 176.600 -0.083 0.000 0.988 226 E CA 1.098 57.424 56.400 -0.124 0.000 0.804 226 E CB 0.013 29.651 29.700 -0.104 0.000 0.745 226 E HN 0.062 nan 8.360 nan 0.000 0.458 227 V N 1.626 121.504 119.914 -0.061 0.000 2.358 227 V HA -0.242 3.892 4.120 0.022 0.000 0.246 227 V C 2.302 178.351 176.094 -0.075 0.000 1.047 227 V CA 1.354 63.632 62.300 -0.036 0.000 1.035 227 V CB -0.453 31.368 31.823 -0.004 0.000 0.658 227 V HN 0.273 nan 8.190 nan 0.000 0.452 228 L N -0.495 120.645 121.223 -0.138 0.000 2.042 228 L HA -0.179 4.175 4.340 0.022 0.000 0.210 228 L C 2.213 179.070 176.870 -0.021 0.000 1.076 228 L CA 1.514 56.260 54.840 -0.156 0.000 0.749 228 L CB -0.554 41.485 42.059 -0.033 0.000 0.893 228 L HN 0.314 nan 8.230 nan 0.000 0.432 229 L N -0.445 120.757 121.223 -0.034 0.000 2.610 229 L HA -0.083 4.270 4.340 0.022 0.000 0.232 229 L C 2.074 178.906 176.870 -0.063 0.000 1.149 229 L CA 0.485 55.309 54.840 -0.026 0.000 0.872 229 L CB -0.391 41.645 42.059 -0.038 0.000 0.992 229 L HN 0.222 nan 8.230 nan 0.000 0.447 230 K N -0.760 119.562 120.400 -0.130 0.000 2.432 230 K HA -0.036 4.297 4.320 0.022 0.000 0.196 230 K C 0.938 177.293 176.600 -0.407 0.000 1.038 230 K CA 0.812 56.921 56.287 -0.297 0.000 0.986 230 K CB 0.127 32.369 32.500 -0.430 0.000 0.782 230 K HN 0.465 nan 8.250 nan 0.000 0.485 231 H N -1.325 117.760 119.070 0.025 0.000 3.400 231 H HA 0.313 4.881 4.556 0.020 0.000 0.251 231 H C -0.217 175.164 175.328 0.088 0.000 1.040 231 H CA -0.152 55.947 56.048 0.085 0.000 1.175 231 H CB 1.197 31.058 29.762 0.165 0.000 1.487 231 H HN -0.103 nan 8.280 nan 0.000 0.505 232 I N 0.332 120.996 120.570 0.157 0.000 2.569 232 I HA 0.185 4.369 4.170 0.022 0.000 0.290 232 I C -0.248 175.924 176.117 0.092 0.000 1.088 232 I CA -1.027 60.355 61.300 0.136 0.000 1.047 232 I CB 2.287 40.374 38.000 0.144 0.000 1.237 232 I HN -0.028 nan 8.210 nan 0.000 0.421 233 S N 5.855 121.609 115.700 0.091 0.000 2.558 233 S HA 0.136 4.620 4.470 0.022 0.000 0.288 233 S C -1.512 173.128 174.600 0.068 0.000 1.318 233 S CA -0.580 57.661 58.200 0.069 0.000 1.056 233 S CB 0.798 64.043 63.200 0.074 0.000 0.853 233 S HN 0.418 nan 8.310 nan 0.000 0.505 234 P HA -0.115 nan 4.420 nan 0.000 0.216 234 P C 0.794 178.125 177.300 0.052 0.000 1.150 234 P CA 1.239 64.364 63.100 0.042 0.000 0.837 234 P CB -0.091 31.621 31.700 0.020 0.000 0.786 235 D N -1.473 118.958 120.400 0.052 0.000 2.378 235 D HA -0.128 4.525 4.640 0.022 0.000 0.227 235 D C 1.364 177.706 176.300 0.070 0.000 1.012 235 D CA 0.795 54.827 54.000 0.053 0.000 0.905 235 D CB -0.757 40.071 40.800 0.047 0.000 0.895 235 D HN 0.158 nan 8.370 nan 0.000 0.532 236 Q N 0.048 119.901 119.800 0.088 0.000 2.319 236 Q HA 0.199 4.553 4.340 0.022 0.000 0.202 236 Q C -0.061 176.006 176.000 0.112 0.000 0.896 236 Q CA 0.049 55.914 55.803 0.104 0.000 0.942 236 Q CB 1.678 30.498 28.738 0.136 0.000 1.083 236 Q HN 0.213 nan 8.270 nan 0.000 0.510 237 V N 2.671 122.656 119.914 0.117 0.000 2.495 237 V HA 0.323 4.457 4.120 0.022 0.000 0.298 237 V C -2.335 173.836 176.094 0.128 0.000 1.031 237 V CA -2.274 60.127 62.300 0.168 0.000 0.871 237 V CB 1.718 33.657 31.823 0.194 0.000 0.988 237 V HN -0.040 nan 8.190 nan 0.000 0.432 238 P HA 0.048 nan 4.420 nan 0.000 0.266 238 P C 1.182 178.550 177.300 0.114 0.000 1.195 238 P CA 0.182 63.340 63.100 0.097 0.000 0.768 238 P CB 0.612 32.384 31.700 0.121 0.000 0.838 239 V N 2.406 122.347 119.914 0.044 0.000 2.313 239 V HA -0.301 3.832 4.120 0.022 0.000 0.253 239 V C 2.308 178.396 176.094 -0.011 0.000 1.070 239 V CA 2.558 64.862 62.300 0.008 0.000 1.057 239 V CB -1.150 30.660 31.823 -0.020 0.000 0.653 239 V HN 0.648 nan 8.190 nan 0.000 0.450 240 E N -0.246 119.934 120.200 -0.034 0.000 2.160 240 E HA -0.221 4.143 4.350 0.022 0.000 0.195 240 E C 1.441 177.868 176.600 -0.289 0.000 0.991 240 E CA 1.675 57.962 56.400 -0.189 0.000 0.810 240 E CB -0.260 29.283 29.700 -0.262 0.000 0.742 240 E HN 0.793 nan 8.360 nan 0.000 0.466 241 Y N -1.713 118.702 120.300 0.193 0.000 2.636 241 Y HA 0.401 4.965 4.550 0.023 0.000 0.260 241 Y C 1.255 177.244 175.900 0.148 0.000 1.177 241 Y CA 0.126 58.449 58.100 0.371 0.000 1.209 241 Y CB 1.267 40.009 38.460 0.470 0.000 1.166 241 Y HN 0.179 nan 8.280 nan 0.000 0.531 242 G N -0.771 108.072 108.800 0.071 0.000 2.184 242 G HA2 -0.188 3.786 3.960 0.022 0.000 0.206 242 G HA3 -0.188 3.786 3.960 0.022 0.000 0.206 242 G C 0.676 175.570 174.900 -0.010 0.000 0.995 242 G CA -0.241 44.822 45.100 -0.062 0.000 0.651 242 G HN 0.683 nan 8.290 nan 0.000 0.511 243 G N -0.769 108.064 108.800 0.055 0.000 2.641 243 G HA2 0.616 4.589 3.960 0.022 0.000 0.239 243 G HA3 0.616 4.589 3.960 0.022 0.000 0.239 243 G C 1.056 175.971 174.900 0.025 0.000 1.402 243 G CA 1.185 46.313 45.100 0.046 0.000 1.046 243 G HN 1.080 nan 8.290 nan 0.000 0.565 244 T N -2.647 111.924 114.554 0.028 0.000 3.040 244 T HA 0.319 4.682 4.350 0.022 0.000 0.266 244 T C 1.014 175.724 174.700 0.017 0.000 1.005 244 T CA -0.174 61.935 62.100 0.014 0.000 0.906 244 T CB -0.028 68.846 68.868 0.010 0.000 1.082 244 T HN 0.270 nan 8.240 nan 0.000 0.531 245 M N 4.072 123.688 119.600 0.028 0.000 2.238 245 M HA 0.317 4.810 4.480 0.022 0.000 0.350 245 M C -0.049 176.255 176.300 0.008 0.000 1.321 245 M CA 0.392 55.704 55.300 0.020 0.000 1.097 245 M CB 0.631 33.246 32.600 0.025 0.000 1.713 245 M HN 0.475 nan 8.290 nan 0.000 0.455 246 T N 0.613 115.167 114.554 0.000 0.000 2.907 246 T HA 0.446 4.810 4.350 0.022 0.000 0.290 246 T C -0.580 174.114 174.700 -0.011 0.000 1.066 246 T CA -1.200 60.895 62.100 -0.009 0.000 1.012 246 T CB 1.222 70.082 68.868 -0.014 0.000 1.184 246 T HN 0.548 nan 8.240 nan 0.000 0.522 247 D N 1.937 122.327 120.400 -0.016 0.000 2.423 247 D HA 0.183 4.836 4.640 0.022 0.000 0.238 247 D C -1.337 174.956 176.300 -0.012 0.000 1.142 247 D CA -1.464 52.527 54.000 -0.015 0.000 0.884 247 D CB 1.016 41.804 40.800 -0.019 0.000 1.199 247 D HN 0.287 nan 8.370 nan 0.000 0.438 248 P HA -0.203 nan 4.420 nan 0.000 0.218 248 P C 0.721 178.015 177.300 -0.009 0.000 1.152 248 P CA 1.396 64.492 63.100 -0.006 0.000 0.857 248 P CB 0.110 31.807 31.700 -0.005 0.000 0.787 249 D N -2.004 118.388 120.400 -0.013 0.000 2.352 249 D HA 0.036 4.690 4.640 0.022 0.000 0.232 249 D C 1.379 177.668 176.300 -0.018 0.000 1.055 249 D CA 0.774 54.765 54.000 -0.015 0.000 0.891 249 D CB -1.024 39.766 40.800 -0.017 0.000 0.897 249 D HN 0.277 nan 8.370 nan 0.000 0.529 250 G N 0.252 109.041 108.800 -0.018 0.000 2.176 250 G HA2 -0.319 3.655 3.960 0.022 0.000 0.253 250 G HA3 -0.319 3.655 3.960 0.022 0.000 0.253 250 G C 0.184 175.066 174.900 -0.029 0.000 0.979 250 G CA 0.008 45.096 45.100 -0.021 0.000 0.641 250 G HN 0.571 nan 8.290 nan 0.000 0.530 251 N N 1.544 120.224 118.700 -0.034 0.000 2.411 251 N HA 0.154 4.908 4.740 0.022 0.000 0.265 251 N C -0.465 175.016 175.510 -0.048 0.000 1.266 251 N CA -0.552 52.470 53.050 -0.048 0.000 0.889 251 N CB 1.371 39.827 38.487 -0.052 0.000 1.069 251 N HN 0.182 nan 8.380 nan 0.000 0.476 252 P HA -0.044 nan 4.420 nan 0.000 0.229 252 P C 0.333 177.601 177.300 -0.053 0.000 1.160 252 P CA 1.075 64.143 63.100 -0.054 0.000 0.777 252 P CB 0.388 32.048 31.700 -0.067 0.000 0.814 253 K N -1.159 119.190 120.400 -0.085 0.000 2.426 253 K HA 0.109 4.443 4.320 0.022 0.000 0.193 253 K C 0.279 176.921 176.600 0.070 0.000 1.028 253 K CA 0.070 56.318 56.287 -0.065 0.000 1.047 253 K CB -0.483 31.799 32.500 -0.363 0.000 0.821 253 K HN -0.021 nan 8.250 nan 0.000 0.513 254 C N 1.891 121.199 119.300 0.012 0.000 4.056 254 C HA -0.142 4.332 4.460 0.022 0.000 0.302 254 C C 1.127 176.137 174.990 0.034 0.000 1.356 254 C CA 0.302 59.321 59.018 0.001 0.000 2.074 254 C CB -2.050 25.664 27.740 -0.043 0.000 1.328 254 C HN 0.499 nan 8.230 nan 0.000 0.684 255 K N 0.968 121.404 120.400 0.061 0.000 2.439 255 K HA -0.103 4.230 4.320 0.022 0.000 0.197 255 K C 1.940 178.546 176.600 0.010 0.000 1.041 255 K CA 1.318 57.663 56.287 0.096 0.000 0.970 255 K CB -0.006 32.534 32.500 0.067 0.000 0.773 255 K HN 0.901 nan 8.250 nan 0.000 0.479 256 S N 0.775 116.467 115.700 -0.014 0.000 2.447 256 S HA -0.109 4.374 4.470 0.022 0.000 0.233 256 S C 1.587 176.158 174.600 -0.048 0.000 1.006 256 S CA 0.940 59.123 58.200 -0.028 0.000 0.957 256 S CB 0.065 63.251 63.200 -0.022 0.000 0.773 256 S HN 0.252 nan 8.310 nan 0.000 0.507 257 K N -0.286 120.070 120.400 -0.073 0.000 2.403 257 K HA 0.424 4.758 4.320 0.022 0.000 0.199 257 K C -0.091 176.389 176.600 -0.201 0.000 1.199 257 K CA 0.176 56.392 56.287 -0.118 0.000 0.924 257 K CB 0.485 32.908 32.500 -0.128 0.000 1.137 257 K HN 0.334 nan 8.250 nan 0.000 0.510 258 I N 2.234 122.671 120.570 -0.221 0.000 2.354 258 I HA 0.132 4.316 4.170 0.022 0.000 0.292 258 I C -0.434 175.472 176.117 -0.352 0.000 0.989 258 I CA -0.880 60.178 61.300 -0.404 0.000 1.188 258 I CB 1.267 38.922 38.000 -0.574 0.000 1.342 258 I HN 0.070 nan 8.210 nan 0.000 0.457 259 N N 5.300 123.766 118.700 -0.390 0.000 2.472 259 N HA 0.134 4.888 4.740 0.022 0.000 0.277 259 N C -0.617 174.665 175.510 -0.380 0.000 1.081 259 N CA -0.004 52.893 53.050 -0.254 0.000 0.973 259 N CB 0.851 39.227 38.487 -0.185 0.000 1.105 259 N HN 0.452 nan 8.380 nan 0.000 0.470 260 Y N 2.487 122.737 120.300 -0.084 0.000 2.658 260 Y HA 0.239 4.802 4.550 0.023 0.000 0.276 260 Y C 1.622 177.510 175.900 -0.020 0.000 1.167 260 Y CA 0.389 58.458 58.100 -0.052 0.000 1.230 260 Y CB 0.123 38.559 38.460 -0.040 0.000 1.144 260 Y HN 0.841 nan 8.280 nan 0.000 0.529 261 G N 0.676 109.512 108.800 0.059 0.000 2.583 261 G HA2 0.056 4.029 3.960 0.022 0.000 0.292 261 G HA3 0.056 4.029 3.960 0.022 0.000 0.292 261 G C 0.361 175.372 174.900 0.186 0.000 1.203 261 G CA 0.046 45.206 45.100 0.100 0.000 0.987 261 G HN 1.307 nan 8.290 nan 0.000 0.554 262 G N -1.851 107.043 108.800 0.157 0.000 2.515 262 G HA2 0.428 4.402 3.960 0.022 0.000 0.686 262 G HA3 0.428 4.402 3.960 0.022 0.000 0.686 262 G C -0.894 174.049 174.900 0.072 0.000 1.274 262 G CA 0.536 45.726 45.100 0.150 0.000 0.874 262 G HN 1.276 nan 8.290 nan 0.000 0.631 263 D N -0.271 120.125 120.400 -0.006 0.000 2.389 263 D HA 0.438 5.091 4.640 0.022 0.000 0.247 263 D C 0.838 176.968 176.300 -0.283 0.000 1.128 263 D CA 0.116 54.054 54.000 -0.102 0.000 0.884 263 D CB 1.021 41.782 40.800 -0.065 0.000 1.194 263 D HN 0.421 nan 8.370 nan 0.000 0.441 264 I N 4.411 124.773 120.570 -0.346 0.000 2.471 264 I HA 0.112 4.295 4.170 0.022 0.000 0.286 264 I C -1.887 174.122 176.117 -0.181 0.000 1.079 264 I CA -1.525 59.450 61.300 -0.542 0.000 1.398 264 I CB 0.258 38.074 38.000 -0.308 0.000 1.403 264 I HN 0.141 nan 8.210 nan 0.000 0.530 265 P HA 0.023 nan 4.420 nan 0.000 0.265 265 P C 0.207 177.513 177.300 0.010 0.000 1.193 265 P CA -0.257 62.855 63.100 0.020 0.000 0.765 265 P CB 0.411 32.210 31.700 0.165 0.000 0.823 266 R N 4.304 124.666 120.500 -0.229 0.000 2.237 266 R HA -0.155 4.199 4.340 0.022 0.000 0.219 266 R C 1.573 177.729 176.300 -0.240 0.000 1.080 266 R CA 1.455 57.219 56.100 -0.559 0.000 0.995 266 R CB -0.828 29.145 30.300 -0.545 0.000 0.875 266 R HN 0.407 nan 8.270 nan 0.000 0.462 267 K N 0.077 120.401 120.400 -0.127 0.000 2.281 267 K HA -0.196 4.138 4.320 0.022 0.000 0.203 267 K C 0.869 177.404 176.600 -0.108 0.000 1.046 267 K CA 1.469 57.673 56.287 -0.138 0.000 0.938 267 K CB -0.390 31.981 32.500 -0.215 0.000 0.737 267 K HN 0.354 nan 8.250 nan 0.000 0.458 268 Y N 0.413 120.766 120.300 0.090 0.000 2.519 268 Y HA 0.063 4.627 4.550 0.023 0.000 0.287 268 Y C 0.385 176.441 175.900 0.261 0.000 1.128 268 Y CA -0.209 57.986 58.100 0.158 0.000 1.282 268 Y CB -0.123 38.425 38.460 0.148 0.000 1.027 268 Y HN -0.047 nan 8.280 nan 0.000 0.551 269 Y N 0.273 120.669 120.300 0.161 0.000 2.610 269 Y HA 0.073 4.637 4.550 0.022 0.000 0.332 269 Y C 1.355 177.313 175.900 0.097 0.000 1.201 269 Y CA -0.521 57.664 58.100 0.141 0.000 1.465 269 Y CB 0.889 39.412 38.460 0.104 0.000 1.283 269 Y HN -0.116 nan 8.280 nan 0.000 0.563 270 V N 0.923 120.955 119.914 0.197 0.000 3.578 270 V HA 0.294 4.427 4.120 0.022 0.000 0.290 270 V C 0.076 176.211 176.094 0.070 0.000 1.376 270 V CA 0.170 62.542 62.300 0.120 0.000 1.083 270 V CB -0.238 31.645 31.823 0.099 0.000 0.911 270 V HN 0.814 nan 8.190 nan 0.000 0.433 271 R N -1.481 119.043 120.500 0.040 0.000 2.733 271 R HA 0.464 4.818 4.340 0.022 0.000 0.272 271 R C -0.406 175.759 176.300 -0.226 0.000 1.029 271 R CA -0.357 55.701 56.100 -0.069 0.000 0.888 271 R CB 1.104 31.357 30.300 -0.078 0.000 1.251 271 R HN -0.052 nan 8.270 nan 0.000 0.464 272 D N -0.305 119.899 120.400 -0.328 0.000 2.392 272 D HA 0.044 4.697 4.640 0.022 0.000 0.206 272 D C -0.516 175.235 176.300 -0.915 0.000 1.046 272 D CA 0.866 54.614 54.000 -0.420 0.000 0.865 272 D CB 0.857 41.544 40.800 -0.189 0.000 0.969 272 D HN 0.521 nan 8.370 nan 0.000 0.509 273 Q N -0.446 118.846 119.800 -0.847 0.000 2.578 273 Q HA 0.357 4.711 4.340 0.022 0.000 0.284 273 Q C -0.728 175.167 176.000 -0.174 0.000 0.960 273 Q CA -0.962 54.495 55.803 -0.577 0.000 0.809 273 Q CB 1.684 30.310 28.738 -0.188 0.000 1.462 273 Q HN -0.127 nan 8.270 nan 0.000 0.392 274 V N -1.241 118.786 119.914 0.190 0.000 2.997 274 V HA 0.517 4.650 4.120 0.022 0.000 0.311 274 V C -0.088 176.054 176.094 0.079 0.000 1.066 274 V CA -0.971 61.435 62.300 0.176 0.000 1.039 274 V CB 0.836 32.804 31.823 0.240 0.000 1.081 274 V HN 0.768 nan 8.190 nan 0.000 0.467 275 K N 1.636 122.059 120.400 0.038 0.000 2.484 275 K HA 0.290 4.623 4.320 0.022 0.000 0.280 275 K C -0.320 176.259 176.600 -0.036 0.000 1.013 275 K CA 0.584 56.874 56.287 0.005 0.000 1.029 275 K CB 0.212 32.710 32.500 -0.003 0.000 0.902 275 K HN 0.789 nan 8.250 nan 0.000 0.481 276 Q N 1.882 121.643 119.800 -0.065 0.000 2.331 276 Q HA 0.220 4.573 4.340 0.022 0.000 0.272 276 Q C -1.601 174.210 176.000 -0.314 0.000 1.062 276 Q CA -0.528 55.147 55.803 -0.212 0.000 0.806 276 Q CB 1.905 30.512 28.738 -0.219 0.000 1.312 276 Q HN 0.478 nan 8.270 nan 0.000 0.431 277 Q N 1.376 120.920 119.800 -0.426 0.000 2.416 277 Q HA 0.602 4.955 4.340 0.022 0.000 0.279 277 Q C -1.308 174.320 176.000 -0.620 0.000 1.101 277 Q CA -0.832 54.751 55.803 -0.366 0.000 0.830 277 Q CB 2.180 30.827 28.738 -0.152 0.000 1.402 277 Q HN 0.553 nan 8.270 nan 0.000 0.445 278 Y N -0.493 119.791 120.300 -0.027 0.000 2.499 278 Y HA 0.211 4.775 4.550 0.023 0.000 0.347 278 Y C 0.572 176.390 175.900 -0.135 0.000 0.987 278 Y CA -0.709 57.369 58.100 -0.037 0.000 1.044 278 Y CB 1.901 40.356 38.460 -0.009 0.000 1.245 278 Y HN 0.649 nan 8.280 nan 0.000 0.461 279 E N 0.518 120.688 120.200 -0.049 0.000 2.299 279 E HA 0.013 4.377 4.350 0.022 0.000 0.193 279 E C -0.380 175.777 176.600 -0.737 0.000 0.998 279 E CA 0.639 56.822 56.400 -0.362 0.000 0.851 279 E CB 0.309 29.802 29.700 -0.344 0.000 0.795 279 E HN 0.477 nan 8.360 nan 0.000 0.492 280 H N -1.291 117.588 119.070 -0.319 0.000 2.928 280 H HA 0.443 5.013 4.556 0.022 0.000 0.371 280 H C -1.076 173.921 175.328 -0.553 0.000 1.186 280 H CA -0.625 55.081 56.048 -0.571 0.000 1.134 280 H CB 2.171 31.273 29.762 -1.099 0.000 1.824 280 H HN -0.155 nan 8.280 nan 0.000 0.554 281 S N 1.222 116.787 115.700 -0.224 0.000 2.603 281 S HA 0.483 4.967 4.470 0.022 0.000 0.274 281 S C -1.194 173.357 174.600 -0.081 0.000 1.168 281 S CA -0.639 57.484 58.200 -0.128 0.000 0.963 281 S CB 0.561 63.710 63.200 -0.084 0.000 1.078 281 S HN 0.552 nan 8.310 nan 0.000 0.477 282 V N 2.683 122.546 119.914 -0.085 0.000 2.876 282 V HA 0.693 4.826 4.120 0.022 0.000 0.312 282 V C -0.758 175.247 176.094 -0.149 0.000 1.085 282 V CA -0.845 61.358 62.300 -0.163 0.000 0.945 282 V CB 1.752 33.344 31.823 -0.385 0.000 1.017 282 V HN 0.882 nan 8.190 nan 0.000 0.428 283 Q N 3.149 122.868 119.800 -0.134 0.000 2.368 283 Q HA 0.610 4.964 4.340 0.022 0.000 0.256 283 Q C -1.216 174.710 176.000 -0.123 0.000 0.980 283 Q CA -0.574 55.155 55.803 -0.123 0.000 0.887 283 Q CB 1.335 30.005 28.738 -0.113 0.000 1.221 283 Q HN 0.862 nan 8.270 nan 0.000 0.458 284 I N 3.082 123.584 120.570 -0.113 0.000 2.321 284 I HA 0.222 4.406 4.170 0.022 0.000 0.291 284 I C 0.162 176.223 176.117 -0.093 0.000 0.998 284 I CA -0.545 60.712 61.300 -0.071 0.000 1.227 284 I CB 1.684 39.665 38.000 -0.032 0.000 1.368 284 I HN 0.565 nan 8.210 nan 0.000 0.466 285 S N 5.834 121.493 115.700 -0.069 0.000 2.584 285 S HA 0.194 4.677 4.470 0.022 0.000 0.270 285 S C 0.277 174.932 174.600 0.093 0.000 1.346 285 S CA -0.786 57.396 58.200 -0.029 0.000 1.018 285 S CB 0.417 63.670 63.200 0.088 0.000 0.899 285 S HN 0.645 nan 8.310 nan 0.000 0.542 286 R N 0.377 121.065 120.500 0.313 0.000 2.583 286 R HA 0.313 4.667 4.340 0.022 0.000 0.274 286 R C 0.960 177.283 176.300 0.038 0.000 0.998 286 R CA 0.487 56.682 56.100 0.159 0.000 1.081 286 R CB -0.825 29.570 30.300 0.159 0.000 0.940 286 R HN 0.978 nan 8.270 nan 0.000 0.413 287 G N 0.913 109.695 108.800 -0.030 0.000 2.148 287 G HA2 -0.330 3.644 3.960 0.022 0.000 0.254 287 G HA3 -0.330 3.644 3.960 0.022 0.000 0.254 287 G C 0.013 174.895 174.900 -0.029 0.000 0.981 287 G CA 0.500 45.575 45.100 -0.043 0.000 0.670 287 G HN 0.833 nan 8.290 nan 0.000 0.528 288 S N -1.279 114.407 115.700 -0.024 0.000 2.837 288 S HA 0.938 5.422 4.470 0.022 0.000 0.314 288 S C 0.141 174.744 174.600 0.004 0.000 1.098 288 S CA 0.892 59.089 58.200 -0.004 0.000 0.903 288 S CB 1.804 65.013 63.200 0.015 0.000 1.310 288 S HN 1.835 nan 8.310 nan 0.000 0.581 289 S N 0.123 115.839 115.700 0.027 0.000 2.615 289 S HA 0.526 5.009 4.470 0.022 0.000 0.269 289 S C -1.679 172.992 174.600 0.118 0.000 1.161 289 S CA -0.795 57.439 58.200 0.057 0.000 0.817 289 S CB 1.350 64.552 63.200 0.003 0.000 1.131 289 S HN 0.833 nan 8.310 nan 0.000 0.467 290 H N 0.527 119.621 119.070 0.041 0.000 2.759 290 H HA 0.449 5.019 4.556 0.022 0.000 0.354 290 H C -1.461 173.878 175.328 0.017 0.000 1.074 290 H CA -0.379 55.695 56.048 0.043 0.000 1.226 290 H CB 1.894 31.707 29.762 0.085 0.000 1.648 290 H HN 0.754 nan 8.280 nan 0.000 0.529 291 Q N 3.189 122.667 119.800 -0.536 0.000 2.309 291 Q HA 0.500 4.854 4.340 0.022 0.000 0.264 291 Q C -1.018 174.714 176.000 -0.446 0.000 1.008 291 Q CA -1.183 54.382 55.803 -0.397 0.000 0.853 291 Q CB 3.193 31.752 28.738 -0.299 0.000 1.314 291 Q HN 0.304 nan 8.270 nan 0.000 0.448 292 V N 1.390 121.164 119.914 -0.233 0.000 2.531 292 V HA 0.372 4.505 4.120 0.022 0.000 0.301 292 V C -0.657 175.394 176.094 -0.072 0.000 1.034 292 V CA -0.789 61.441 62.300 -0.116 0.000 0.865 292 V CB 1.796 33.634 31.823 0.025 0.000 0.995 292 V HN 0.740 nan 8.190 nan 0.000 0.424 293 E N 2.831 122.927 120.200 -0.174 0.000 2.171 293 E HA 0.613 4.977 4.350 0.022 0.000 0.271 293 E C -2.017 174.400 176.600 -0.305 0.000 0.916 293 E CA -0.610 55.712 56.400 -0.130 0.000 0.774 293 E CB 1.614 31.239 29.700 -0.125 0.000 1.128 293 E HN 0.663 nan 8.360 nan 0.000 0.403 294 Y N 1.724 122.070 120.300 0.076 0.000 2.346 294 Y HA 0.179 4.743 4.550 0.023 0.000 0.332 294 Y C -0.196 175.767 175.900 0.105 0.000 0.985 294 Y CA -0.871 57.281 58.100 0.087 0.000 1.112 294 Y CB 1.833 40.350 38.460 0.095 0.000 1.170 294 Y HN 0.516 nan 8.280 nan 0.000 0.447 295 E N 4.374 124.678 120.200 0.173 0.000 2.290 295 E HA 0.287 4.650 4.350 0.022 0.000 0.277 295 E C -0.989 175.681 176.600 0.118 0.000 1.035 295 E CA -0.185 56.288 56.400 0.121 0.000 0.873 295 E CB 0.502 30.221 29.700 0.031 0.000 1.029 295 E HN 0.433 nan 8.360 nan 0.000 0.419 296 I N 6.804 127.460 120.570 0.143 0.000 2.390 296 I HA 0.079 4.263 4.170 0.022 0.000 0.283 296 I C 0.244 176.353 176.117 -0.014 0.000 1.016 296 I CA -0.379 60.954 61.300 0.056 0.000 1.151 296 I CB 1.071 39.105 38.000 0.058 0.000 1.293 296 I HN 0.671 nan 8.210 nan 0.000 0.458 297 L N 6.784 127.860 121.223 -0.245 0.000 2.425 297 L HA 0.417 4.771 4.340 0.022 0.000 0.215 297 L C 0.197 176.940 176.870 -0.211 0.000 1.065 297 L CA 1.141 55.779 54.840 -0.336 0.000 0.842 297 L CB 0.126 41.798 42.059 -0.646 0.000 1.033 297 L HN 0.278 nan 8.230 nan 0.000 0.474 298 F N 1.824 121.815 119.950 0.068 0.000 2.397 298 F HA 0.474 5.014 4.527 0.023 0.000 0.331 298 F C -1.654 174.180 175.800 0.057 0.000 1.090 298 F CA -2.459 55.574 58.000 0.056 0.000 1.065 298 F CB 0.281 39.309 39.000 0.046 0.000 1.184 298 F HN -0.049 nan 8.300 nan 0.000 0.499 299 P HA 0.206 nan 4.420 nan 0.000 0.274 299 P C 0.453 177.837 177.300 0.140 0.000 1.231 299 P CA 0.166 63.362 63.100 0.160 0.000 0.790 299 P CB 1.201 32.978 31.700 0.128 0.000 0.951 300 G N 0.211 109.075 108.800 0.108 0.000 2.179 300 G HA2 -0.188 3.785 3.960 0.022 0.000 0.220 300 G HA3 -0.188 3.785 3.960 0.022 0.000 0.220 300 G C 0.127 175.073 174.900 0.077 0.000 0.990 300 G CA -0.155 44.998 45.100 0.088 0.000 0.646 300 G HN 0.697 nan 8.290 nan 0.000 0.517 301 C N 0.033 119.377 119.300 0.073 0.000 2.362 301 C HA 0.792 5.266 4.460 0.022 0.000 0.363 301 C C 0.757 175.753 174.990 0.010 0.000 1.220 301 C CA -0.566 58.480 59.018 0.046 0.000 2.379 301 C CB 1.534 29.300 27.740 0.045 0.000 2.351 301 C HN 0.425 nan 8.230 nan 0.000 0.582 302 V N 2.414 122.329 119.914 0.001 0.000 2.577 302 V HA 0.361 4.495 4.120 0.022 0.000 0.303 302 V C -0.376 175.714 176.094 -0.007 0.000 1.042 302 V CA -0.340 61.961 62.300 0.002 0.000 0.872 302 V CB 1.604 33.438 31.823 0.018 0.000 0.998 302 V HN 0.679 nan 8.190 nan 0.000 0.423 303 L N 5.020 126.253 121.223 0.016 0.000 2.331 303 L HA 0.559 4.912 4.340 0.022 0.000 0.278 303 L C 0.319 177.292 176.870 0.171 0.000 1.106 303 L CA -0.010 54.887 54.840 0.095 0.000 0.824 303 L CB 0.848 43.013 42.059 0.178 0.000 1.142 303 L HN 0.610 nan 8.230 nan 0.000 0.443 304 R N 3.840 124.421 120.500 0.135 0.000 2.534 304 R HA 0.504 4.857 4.340 0.022 0.000 0.301 304 R C -1.746 174.685 176.300 0.219 0.000 0.961 304 R CA -0.615 55.494 56.100 0.015 0.000 0.871 304 R CB 1.546 31.831 30.300 -0.025 0.000 1.170 304 R HN 0.610 nan 8.270 nan 0.000 0.446 305 W N 2.035 123.420 121.300 0.141 0.000 3.031 305 W HA 0.526 5.200 4.660 0.023 0.000 0.337 305 W C -1.698 174.944 176.519 0.204 0.000 1.187 305 W CA -0.867 56.603 57.345 0.209 0.000 1.166 305 W CB 1.141 30.761 29.460 0.267 0.000 1.437 305 W HN 0.371 nan 8.180 nan 0.000 0.551 306 Q N 1.841 121.956 119.800 0.525 0.000 2.359 306 Q HA 0.660 5.013 4.340 0.022 0.000 0.274 306 Q C -1.398 174.995 176.000 0.655 0.000 1.074 306 Q CA -1.003 55.062 55.803 0.437 0.000 0.810 306 Q CB 3.091 32.045 28.738 0.362 0.000 1.342 306 Q HN 0.541 nan 8.270 nan 0.000 0.427 307 F N -0.484 119.678 119.950 0.353 0.000 2.668 307 F HA 0.804 5.345 4.527 0.023 0.000 0.309 307 F C -1.514 174.259 175.800 -0.045 0.000 1.117 307 F CA -1.323 56.742 58.000 0.108 0.000 0.951 307 F CB 1.330 40.430 39.000 0.166 0.000 1.323 307 F HN 0.522 nan 8.300 nan 0.000 0.451 308 M N 1.575 121.140 119.600 -0.058 0.000 2.484 308 M HA 0.829 5.322 4.480 0.022 0.000 0.289 308 M C -1.481 174.839 176.300 0.033 0.000 1.206 308 M CA -0.642 54.654 55.300 -0.007 0.000 0.892 308 M CB 2.342 34.893 32.600 -0.081 0.000 1.712 308 M HN 0.719 nan 8.290 nan 0.000 0.462 309 S N -0.454 115.329 115.700 0.138 0.000 2.664 309 S HA 0.603 5.086 4.470 0.022 0.000 0.304 309 S C -1.116 173.541 174.600 0.095 0.000 1.099 309 S CA -0.932 57.324 58.200 0.093 0.000 1.003 309 S CB 1.638 64.927 63.200 0.148 0.000 1.092 309 S HN 0.750 nan 8.310 nan 0.000 0.525 310 D N 0.506 120.934 120.400 0.047 0.000 2.373 310 D HA 0.481 5.135 4.640 0.022 0.000 0.227 310 D C 1.163 177.492 176.300 0.049 0.000 1.091 310 D CA 0.796 54.826 54.000 0.051 0.000 0.840 310 D CB 1.108 41.918 40.800 0.015 0.000 1.060 310 D HN 0.991 nan 8.370 nan 0.000 0.502 311 G N 2.315 111.169 108.800 0.091 0.000 2.304 311 G HA2 -0.191 3.783 3.960 0.022 0.000 0.252 311 G HA3 -0.191 3.783 3.960 0.022 0.000 0.252 311 G C 0.373 175.219 174.900 -0.091 0.000 1.014 311 G CA 0.392 45.522 45.100 0.050 0.000 0.619 311 G HN 0.867 nan 8.290 nan 0.000 0.525 312 A N -0.322 122.388 122.820 -0.183 0.000 2.593 312 A HA 0.688 5.022 4.320 0.022 0.000 0.290 312 A C -0.235 177.157 177.584 -0.320 0.000 1.126 312 A CA 0.483 52.261 52.037 -0.431 0.000 0.695 312 A CB 0.919 19.823 19.000 -0.159 0.000 1.290 312 A HN 0.962 nan 8.150 nan 0.000 0.414 313 D N -0.212 120.048 120.400 -0.234 0.000 2.393 313 D HA 0.483 5.137 4.640 0.022 0.000 0.246 313 D C -0.127 176.346 176.300 0.290 0.000 1.275 313 D CA -0.172 53.933 54.000 0.176 0.000 0.979 313 D CB 1.109 42.053 40.800 0.240 0.000 1.101 313 D HN 1.004 nan 8.370 nan 0.000 0.505 314 V N -1.585 118.583 119.914 0.423 0.000 3.120 314 V HA 0.618 4.752 4.120 0.022 0.000 0.303 314 V C -0.029 176.395 176.094 0.548 0.000 1.238 314 V CA -0.342 62.234 62.300 0.461 0.000 1.008 314 V CB 1.845 33.866 31.823 0.330 0.000 1.064 314 V HN 0.909 nan 8.190 nan 0.000 0.434 315 G N 2.957 112.101 108.800 0.573 0.000 2.442 315 G HA2 0.544 4.517 3.960 0.022 0.000 0.249 315 G HA3 0.544 4.517 3.960 0.022 0.000 0.249 315 G C -1.311 173.866 174.900 0.462 0.000 1.263 315 G CA 0.057 45.446 45.100 0.481 0.000 0.846 315 G HN 0.942 nan 8.290 nan 0.000 0.555 316 F N 1.022 121.129 119.950 0.260 0.000 2.596 316 F HA 0.682 5.223 4.527 0.022 0.000 0.311 316 F C -0.017 175.803 175.800 0.034 0.000 1.116 316 F CA -0.208 57.781 58.000 -0.018 0.000 0.957 316 F CB 2.009 40.908 39.000 -0.168 0.000 1.250 316 F HN 0.913 nan 8.300 nan 0.000 0.444 317 G N 4.675 112.894 108.800 -0.968 0.000 2.623 317 G HA2 0.617 4.590 3.960 0.022 0.000 0.290 317 G HA3 0.617 4.590 3.960 0.022 0.000 0.290 317 G C -2.281 172.029 174.900 -0.983 0.000 1.437 317 G CA -0.799 43.816 45.100 -0.809 0.000 0.798 317 G HN 0.704 nan 8.290 nan 0.000 0.488 318 I N 0.039 120.103 120.570 -0.844 0.000 2.498 318 I HA 0.571 4.754 4.170 0.022 0.000 0.290 318 I C -1.128 174.650 176.117 -0.565 0.000 1.032 318 I CA -0.614 60.364 61.300 -0.537 0.000 1.073 318 I CB 2.096 39.858 38.000 -0.396 0.000 1.251 318 I HN 0.274 nan 8.210 nan 0.000 0.426 319 F N 5.332 125.160 119.950 -0.204 0.000 2.598 319 F HA 0.612 5.153 4.527 0.023 0.000 0.327 319 F C -0.531 175.136 175.800 -0.221 0.000 1.057 319 F CA -1.026 56.866 58.000 -0.180 0.000 0.957 319 F CB 1.532 40.429 39.000 -0.172 0.000 1.278 319 F HN 0.141 nan 8.300 nan 0.000 0.484 320 L N 2.528 123.702 121.223 -0.082 0.000 2.313 320 L HA 0.447 4.800 4.340 0.022 0.000 0.283 320 L C -0.324 176.468 176.870 -0.130 0.000 1.013 320 L CA -0.718 53.964 54.840 -0.264 0.000 0.816 320 L CB 1.080 42.904 42.059 -0.392 0.000 1.236 320 L HN 0.415 nan 8.230 nan 0.000 0.419 321 K N 3.836 124.159 120.400 -0.129 0.000 2.401 321 K HA 0.621 4.954 4.320 0.022 0.000 0.278 321 K C -0.186 176.367 176.600 -0.079 0.000 1.018 321 K CA 0.889 57.125 56.287 -0.085 0.000 0.981 321 K CB 0.488 32.944 32.500 -0.074 0.000 0.933 321 K HN 1.007 nan 8.250 nan 0.000 0.477 327 R N 2.585 123.042 120.500 -0.070 0.000 2.540 327 R HA 0.051 4.404 4.340 0.022 0.000 0.317 327 R C -0.500 175.742 176.300 -0.095 0.000 1.233 327 R CA 0.702 56.750 56.100 -0.086 0.000 1.003 327 R CB -0.316 29.941 30.300 -0.072 0.000 1.034 327 R HN 0.241 nan 8.270 nan 0.000 0.483 328 Q N 3.436 123.164 119.800 -0.120 0.000 2.230 328 Q HA 0.303 4.656 4.340 0.022 0.000 0.253 328 Q C -0.130 175.768 176.000 -0.170 0.000 0.919 328 Q CA -0.877 54.849 55.803 -0.130 0.000 0.908 328 Q CB 1.813 30.473 28.738 -0.131 0.000 1.245 328 Q HN 0.421 nan 8.270 nan 0.000 0.437 329 R N 0.447 120.856 120.500 -0.152 0.000 2.734 329 R HA 0.036 4.389 4.340 0.022 0.000 0.266 329 R C 1.156 177.292 176.300 -0.274 0.000 1.044 329 R CA 0.285 56.277 56.100 -0.180 0.000 1.128 329 R CB 0.245 30.473 30.300 -0.120 0.000 1.010 329 R HN 0.823 nan 8.270 nan 0.000 0.461 330 A N 2.487 125.077 122.820 -0.384 0.000 1.903 330 A HA -0.195 4.139 4.320 0.022 0.000 0.219 330 A C 2.187 179.610 177.584 -0.269 0.000 1.191 330 A CA 2.113 53.770 52.037 -0.633 0.000 0.638 330 A CB -1.242 17.398 19.000 -0.600 0.000 0.823 330 A HN 0.933 nan 8.150 nan 0.000 0.451 331 G N -1.071 107.654 108.800 -0.125 0.000 2.498 331 G HA2 -0.119 3.854 3.960 0.022 0.000 0.219 331 G HA3 -0.119 3.854 3.960 0.022 0.000 0.219 331 G C 1.286 176.164 174.900 -0.037 0.000 1.119 331 G CA 0.854 45.933 45.100 -0.036 0.000 0.766 331 G HN 0.705 nan 8.290 nan 0.000 0.552 332 E N -0.616 119.539 120.200 -0.075 0.000 2.385 332 E HA 0.157 4.520 4.350 0.022 0.000 0.194 332 E C 1.045 177.615 176.600 -0.049 0.000 1.013 332 E CA 0.037 56.400 56.400 -0.061 0.000 0.866 332 E CB 0.151 29.805 29.700 -0.077 0.000 0.832 332 E HN 0.441 nan 8.360 nan 0.000 0.500 333 M N 0.003 119.574 119.600 -0.048 0.000 2.649 333 M HA 0.228 4.721 4.480 0.022 0.000 0.294 333 M C 0.050 176.403 176.300 0.088 0.000 1.206 333 M CA -0.334 54.966 55.300 -0.000 0.000 0.928 333 M CB 1.613 34.194 32.600 -0.030 0.000 1.571 333 M HN -0.288 nan 8.290 nan 0.000 0.501 334 T N 0.979 115.575 114.554 0.070 0.000 2.743 334 T HA 0.177 4.541 4.350 0.022 0.000 0.293 334 T C -0.333 174.383 174.700 0.027 0.000 0.945 334 T CA -0.462 61.660 62.100 0.038 0.000 1.030 334 T CB 0.356 69.206 68.868 -0.030 0.000 0.912 334 T HN 0.474 nan 8.240 nan 0.000 0.483 335 E N 2.331 122.510 120.200 -0.035 0.000 2.344 335 E HA 0.208 4.571 4.350 0.022 0.000 0.270 335 E C 0.121 176.577 176.600 -0.239 0.000 1.021 335 E CA -0.192 56.032 56.400 -0.293 0.000 0.887 335 E CB 0.585 30.119 29.700 -0.276 0.000 0.997 335 E HN 0.377 nan 8.360 nan 0.000 0.429 336 V N 4.529 124.255 119.914 -0.312 0.000 3.371 336 V HA 0.129 4.262 4.120 0.022 0.000 0.246 336 V C -0.461 175.552 176.094 -0.134 0.000 1.303 336 V CA -0.131 62.079 62.300 -0.151 0.000 1.156 336 V CB 0.778 32.563 31.823 -0.063 0.000 0.929 336 V HN 0.486 nan 8.190 nan 0.000 0.459 337 L N 2.533 123.597 121.223 -0.266 0.000 2.415 337 L HA 0.656 5.010 4.340 0.022 0.000 0.268 337 L C -2.931 173.749 176.870 -0.316 0.000 0.984 337 L CA -1.984 52.740 54.840 -0.193 0.000 0.853 337 L CB 1.660 43.641 42.059 -0.131 0.000 1.215 337 L HN -0.071 nan 8.230 nan 0.000 0.419 338 P HA 0.002 nan 4.420 nan 0.000 0.265 338 P C -0.543 176.669 177.300 -0.146 0.000 1.193 338 P CA 0.189 63.169 63.100 -0.199 0.000 0.765 338 P CB 0.364 32.011 31.700 -0.088 0.000 0.823 339 N N 3.296 121.908 118.700 -0.147 0.000 2.407 339 N HA -0.033 4.720 4.740 0.022 0.000 0.250 339 N C -0.366 175.159 175.510 0.025 0.000 1.236 339 N CA 0.422 53.460 53.050 -0.020 0.000 0.879 339 N CB 0.492 39.027 38.487 0.081 0.000 1.088 339 N HN 0.488 nan 8.380 nan 0.000 0.450 340 Q N 2.278 122.128 119.800 0.083 0.000 2.482 340 Q HA 0.382 4.736 4.340 0.022 0.000 0.286 340 Q C -1.460 174.502 176.000 -0.062 0.000 1.007 340 Q CA -1.004 54.765 55.803 -0.056 0.000 0.801 340 Q CB 1.415 30.044 28.738 -0.182 0.000 1.455 340 Q HN 0.446 nan 8.270 nan 0.000 0.398 341 R N 1.228 121.634 120.500 -0.157 0.000 2.390 341 R HA 0.397 4.750 4.340 0.022 0.000 0.291 341 R C -1.105 175.097 176.300 -0.163 0.000 1.070 341 R CA -0.091 55.971 56.100 -0.062 0.000 1.014 341 R CB 0.623 30.822 30.300 -0.169 0.000 1.007 341 R HN 0.525 nan 8.270 nan 0.000 0.466 342 Y N 0.422 120.881 120.300 0.265 0.000 2.485 342 Y HA 0.230 4.793 4.550 0.023 0.000 0.345 342 Y C 0.329 176.407 175.900 0.297 0.000 0.998 342 Y CA -1.046 57.225 58.100 0.286 0.000 1.059 342 Y CB 1.652 40.357 38.460 0.408 0.000 1.234 342 Y HN 0.451 nan 8.280 nan 0.000 0.461 343 N N 1.070 120.001 118.700 0.385 0.000 3.331 343 N HA 0.029 4.782 4.740 0.022 0.000 0.303 343 N C 0.462 176.135 175.510 0.271 0.000 1.326 343 N CA -0.002 53.278 53.050 0.384 0.000 1.207 343 N CB 0.278 38.878 38.487 0.188 0.000 1.477 343 N HN 0.626 nan 8.380 nan 0.000 0.541 344 S N -1.199 114.738 115.700 0.395 0.000 2.603 344 S HA -0.077 4.407 4.470 0.022 0.000 0.220 344 S C 1.277 175.999 174.600 0.204 0.000 0.967 344 S CA 0.121 58.453 58.200 0.221 0.000 0.920 344 S CB -0.589 62.784 63.200 0.288 0.000 0.773 344 S HN 0.696 nan 8.310 nan 0.000 0.529 345 H N -0.270 118.872 119.070 0.118 0.000 2.535 345 H HA 0.386 4.956 4.556 0.023 0.000 0.273 345 H C 1.635 177.000 175.328 0.062 0.000 0.983 345 H CA 0.355 56.452 56.048 0.081 0.000 1.238 345 H CB -0.142 29.669 29.762 0.082 0.000 1.412 345 H HN 0.304 nan 8.280 nan 0.000 0.562 346 L N -0.020 120.898 121.223 -0.509 0.000 2.276 346 L HA 0.226 4.579 4.340 0.022 0.000 0.194 346 L C 0.295 177.075 176.870 -0.150 0.000 1.099 346 L CA -0.040 54.580 54.840 -0.367 0.000 0.800 346 L CB 0.532 42.322 42.059 -0.449 0.000 0.994 346 L HN 0.133 nan 8.230 nan 0.000 0.475 347 V N 0.757 120.605 119.914 -0.110 0.000 2.448 347 V HA 0.368 4.502 4.120 0.022 0.000 0.295 347 V C -2.228 173.847 176.094 -0.033 0.000 1.025 347 V CA -1.971 60.295 62.300 -0.056 0.000 0.859 347 V CB 1.911 33.706 31.823 -0.048 0.000 0.988 347 V HN -0.027 nan 8.190 nan 0.000 0.431 348 P HA 0.143 nan 4.420 nan 0.000 0.266 348 P C -0.839 176.394 177.300 -0.112 0.000 1.195 348 P CA 0.087 63.177 63.100 -0.016 0.000 0.768 348 P CB 0.550 32.320 31.700 0.115 0.000 0.838 349 E N 1.861 121.842 120.200 -0.365 0.000 2.242 349 E HA 0.408 4.772 4.350 0.022 0.000 0.275 349 E C -1.041 175.352 176.600 -0.345 0.000 1.002 349 E CA -0.463 55.629 56.400 -0.513 0.000 0.841 349 E CB 0.640 29.622 29.700 -1.198 0.000 1.109 349 E HN 0.505 nan 8.360 nan 0.000 0.394 350 D N 1.116 121.385 120.400 -0.219 0.000 2.661 350 D HA 0.756 5.409 4.640 0.022 0.000 0.228 350 D C -0.475 175.583 176.300 -0.403 0.000 1.210 350 D CA -0.928 52.945 54.000 -0.212 0.000 0.826 350 D CB 1.588 42.401 40.800 0.023 0.000 1.542 350 D HN 0.560 nan 8.370 nan 0.000 0.447 351 G N -0.498 107.709 108.800 -0.988 0.000 2.600 351 G HA2 0.721 4.695 3.960 0.022 0.000 0.293 351 G HA3 0.721 4.695 3.960 0.022 0.000 0.293 351 G C -1.285 172.629 174.900 -1.644 0.000 1.408 351 G CA -0.532 43.865 45.100 -1.172 0.000 0.782 351 G HN 1.042 nan 8.290 nan 0.000 0.482 352 T N -2.459 111.457 114.554 -1.065 0.000 2.889 352 T HA 0.690 5.054 4.350 0.022 0.000 0.315 352 T C -1.691 172.975 174.700 -0.056 0.000 1.291 352 T CA -0.710 61.059 62.100 -0.551 0.000 1.028 352 T CB 2.014 70.745 68.868 -0.227 0.000 1.235 352 T HN 1.437 nan 8.240 nan 0.000 0.491 353 L N 1.132 122.461 121.223 0.176 0.000 2.516 353 L HA 0.610 4.964 4.340 0.022 0.000 0.267 353 L C -0.416 176.529 176.870 0.125 0.000 0.957 353 L CA -0.107 54.883 54.840 0.251 0.000 0.860 353 L CB 2.198 44.504 42.059 0.412 0.000 1.265 353 L HN 0.935 nan 8.230 nan 0.000 0.403 354 T N 3.899 118.512 114.554 0.099 0.000 2.834 354 T HA 0.141 4.505 4.350 0.022 0.000 0.298 354 T C 0.040 174.782 174.700 0.070 0.000 0.966 354 T CA 0.104 62.246 62.100 0.070 0.000 1.141 354 T CB -0.199 68.714 68.868 0.075 0.000 0.905 354 T HN 0.704 nan 8.240 nan 0.000 0.535 355 C N 4.505 123.818 119.300 0.022 0.000 2.138 355 C HA 0.206 4.680 4.460 0.022 0.000 0.398 355 C C 2.200 177.269 174.990 0.131 0.000 1.029 355 C CA -0.769 58.263 59.018 0.023 0.000 1.426 355 C CB -1.839 25.749 27.740 -0.254 0.000 1.652 355 C HN 1.110 nan 8.230 nan 0.000 0.486 356 S N 0.445 116.239 115.700 0.158 0.000 2.383 356 S HA -0.062 4.421 4.470 0.022 0.000 0.227 356 S C 0.158 174.841 174.600 0.138 0.000 1.026 356 S CA 1.012 59.288 58.200 0.127 0.000 0.981 356 S CB -0.023 63.238 63.200 0.102 0.000 0.818 356 S HN 0.730 nan 8.310 nan 0.000 0.472 357 D N 3.011 123.517 120.400 0.178 0.000 2.278 357 D HA 0.530 5.183 4.640 0.022 0.000 0.245 357 D C -2.818 173.606 176.300 0.207 0.000 1.052 357 D CA -1.853 52.232 54.000 0.143 0.000 0.834 357 D CB 1.486 42.330 40.800 0.073 0.000 1.194 357 D HN 0.148 nan 8.370 nan 0.000 0.481 358 P HA 0.443 nan 4.420 nan 0.000 0.272 358 P C 0.216 177.580 177.300 0.106 0.000 1.230 358 P CA -0.069 63.126 63.100 0.159 0.000 0.788 358 P CB 0.876 32.628 31.700 0.087 0.000 0.949 359 G N 0.281 109.152 108.800 0.117 0.000 2.339 359 G HA2 0.135 4.108 3.960 0.022 0.000 0.275 359 G HA3 0.135 4.108 3.960 0.022 0.000 0.275 359 G C -1.761 173.180 174.900 0.068 0.000 1.323 359 G CA -0.788 44.326 45.100 0.023 0.000 0.927 359 G HN 0.406 nan 8.290 nan 0.000 0.486 360 I N 1.373 121.931 120.570 -0.019 0.000 2.307 360 I HA 0.357 4.540 4.170 0.022 0.000 0.289 360 I C -0.600 175.509 176.117 -0.013 0.000 1.021 360 I CA -0.586 60.738 61.300 0.040 0.000 1.224 360 I CB 0.338 38.337 38.000 -0.002 0.000 1.376 360 I HN 0.346 nan 8.210 nan 0.000 0.470 361 Y N 5.129 125.461 120.300 0.054 0.000 2.304 361 Y HA 0.338 4.902 4.550 0.023 0.000 0.328 361 Y C 0.464 176.397 175.900 0.056 0.000 1.123 361 Y CA -0.369 57.766 58.100 0.058 0.000 1.218 361 Y CB 1.364 39.870 38.460 0.076 0.000 1.207 361 Y HN 0.226 nan 8.280 nan 0.000 0.495 362 V N 5.750 125.740 119.914 0.127 0.000 2.407 362 V HA 0.316 4.450 4.120 0.022 0.000 0.291 362 V C -0.645 175.450 176.094 0.002 0.000 1.018 362 V CA -0.923 61.404 62.300 0.045 0.000 0.842 362 V CB 1.217 33.021 31.823 -0.033 0.000 0.996 362 V HN 0.460 nan 8.190 nan 0.000 0.426 363 L N 5.496 126.669 121.223 -0.084 0.000 2.265 363 L HA 0.587 4.941 4.340 0.022 0.000 0.288 363 L C 0.303 176.924 176.870 -0.415 0.000 1.058 363 L CA 0.146 54.790 54.840 -0.327 0.000 0.809 363 L CB 0.850 42.747 42.059 -0.270 0.000 1.179 363 L HN 0.583 nan 8.230 nan 0.000 0.429 364 R N 3.474 123.668 120.500 -0.511 0.000 2.409 364 R HA 0.481 4.834 4.340 0.022 0.000 0.313 364 R C -1.410 174.638 176.300 -0.420 0.000 0.953 364 R CA -0.523 55.364 56.100 -0.354 0.000 0.849 364 R CB 0.710 30.880 30.300 -0.216 0.000 1.171 364 R HN 0.354 nan 8.270 nan 0.000 0.458 365 F N 2.610 122.520 119.950 -0.068 0.000 2.411 365 F HA 0.200 4.740 4.527 0.022 0.000 0.350 365 F C 0.441 176.254 175.800 0.021 0.000 1.114 365 F CA -0.328 57.664 58.000 -0.014 0.000 1.135 365 F CB 1.283 40.241 39.000 -0.069 0.000 1.120 365 F HN 0.480 nan 8.300 nan 0.000 0.495 366 D N 2.343 122.894 120.400 0.252 0.000 2.425 366 D HA 0.182 4.836 4.640 0.022 0.000 0.240 366 D C -0.321 176.088 176.300 0.182 0.000 1.080 366 D CA -0.383 53.733 54.000 0.193 0.000 0.836 366 D CB 0.898 41.830 40.800 0.220 0.000 1.125 366 D HN 0.384 nan 8.370 nan 0.000 0.525 367 N N 1.663 120.365 118.700 0.003 0.000 2.235 367 N HA -0.001 4.752 4.740 0.022 0.000 0.231 367 N C 1.005 176.310 175.510 -0.342 0.000 1.177 367 N CA 0.398 53.283 53.050 -0.275 0.000 0.874 367 N CB 0.439 38.833 38.487 -0.155 0.000 1.097 367 N HN 0.444 nan 8.380 nan 0.000 0.518 368 T N -2.126 112.358 114.554 -0.115 0.000 3.007 368 T HA -0.159 4.205 4.350 0.022 0.000 0.270 368 T C 1.568 176.262 174.700 -0.010 0.000 1.107 368 T CA 0.996 63.075 62.100 -0.035 0.000 1.118 368 T CB -0.639 68.252 68.868 0.039 0.000 0.889 368 T HN 0.395 nan 8.240 nan 0.000 0.506 369 Y N 0.929 121.264 120.300 0.059 0.000 2.511 369 Y HA 0.591 5.155 4.550 0.022 0.000 0.279 369 Y C 0.933 176.879 175.900 0.077 0.000 1.157 369 Y CA -0.808 57.328 58.100 0.059 0.000 1.300 369 Y CB -0.287 38.209 38.460 0.060 0.000 1.052 369 Y HN 0.230 nan 8.280 nan 0.000 0.529 370 S N -0.174 115.333 115.700 -0.322 0.000 2.503 370 S HA 0.326 4.810 4.470 0.022 0.000 0.301 370 S C 0.006 174.634 174.600 0.048 0.000 1.087 370 S CA -0.793 57.307 58.200 -0.166 0.000 1.042 370 S CB 0.845 63.794 63.200 -0.417 0.000 1.043 370 S HN 0.322 nan 8.310 nan 0.000 0.489 371 F N 4.633 124.563 119.950 -0.033 0.000 2.387 371 F HA 0.436 4.976 4.527 0.022 0.000 0.294 371 F C 0.405 176.203 175.800 -0.004 0.000 1.093 371 F CA -0.706 57.285 58.000 -0.017 0.000 1.420 371 F CB -0.623 38.376 39.000 -0.001 0.000 1.086 371 F HN 0.561 nan 8.300 nan 0.000 0.531 372 I N 1.791 122.509 120.570 0.247 0.000 2.752 372 I HA -0.104 4.080 4.170 0.022 0.000 0.289 372 I C 0.779 177.019 176.117 0.206 0.000 1.197 372 I CA 0.391 61.769 61.300 0.129 0.000 1.432 372 I CB -0.140 37.872 38.000 0.019 0.000 1.359 372 I HN 0.076 nan 8.210 nan 0.000 0.571 373 H N 5.991 125.116 119.070 0.091 0.000 2.408 373 H HA 0.454 5.023 4.556 0.023 0.000 0.345 373 H C 0.826 176.166 175.328 0.019 0.000 1.547 373 H CA -0.477 55.612 56.048 0.068 0.000 1.447 373 H CB 0.664 30.476 29.762 0.082 0.000 1.686 373 H HN 0.706 nan 8.280 nan 0.000 0.625 374 A N 1.165 123.714 122.820 -0.452 0.000 2.580 374 A HA -0.283 4.050 4.320 0.022 0.000 0.302 374 A C 0.541 178.039 177.584 -0.144 0.000 1.494 374 A CA 1.240 53.050 52.037 -0.379 0.000 0.822 374 A CB -2.082 16.698 19.000 -0.366 0.000 1.016 374 A HN 0.591 nan 8.150 nan 0.000 0.429 375 K N 0.268 120.610 120.400 -0.097 0.000 2.402 375 K HA 0.104 4.437 4.320 0.022 0.000 0.285 375 K C 0.444 176.996 176.600 -0.081 0.000 1.054 375 K CA 0.174 56.424 56.287 -0.062 0.000 1.001 375 K CB 0.324 32.799 32.500 -0.043 0.000 0.946 375 K HN 0.437 nan 8.250 nan 0.000 0.473 376 K N 3.910 124.269 120.400 -0.069 0.000 2.285 376 K HA 0.164 4.498 4.320 0.022 0.000 0.286 376 K C -1.089 175.453 176.600 -0.097 0.000 1.072 376 K CA -0.451 55.787 56.287 -0.082 0.000 0.913 376 K CB 0.912 33.377 32.500 -0.059 0.000 1.067 376 K HN 0.273 nan 8.250 nan 0.000 0.479 377 V N 5.180 125.002 119.914 -0.152 0.000 2.417 377 V HA 0.261 4.394 4.120 0.022 0.000 0.291 377 V C -0.286 175.714 176.094 -0.157 0.000 1.024 377 V CA -1.037 61.129 62.300 -0.224 0.000 0.861 377 V CB 1.565 33.077 31.823 -0.518 0.000 0.985 377 V HN 0.742 nan 8.190 nan 0.000 0.436 378 N N 5.168 123.748 118.700 -0.199 0.000 2.400 378 N HA 0.702 5.455 4.740 0.022 0.000 0.288 378 N C -0.910 174.461 175.510 -0.232 0.000 1.024 378 N CA -0.207 52.687 53.050 -0.261 0.000 0.894 378 N CB 2.499 40.743 38.487 -0.404 0.000 1.173 378 N HN 0.660 nan 8.380 nan 0.000 0.487 379 F N -1.624 118.323 119.950 -0.005 0.000 2.645 379 F HA 0.657 5.198 4.527 0.022 0.000 0.310 379 F C -0.988 175.125 175.800 0.521 0.000 1.102 379 F CA -0.760 57.417 58.000 0.294 0.000 0.952 379 F CB 1.690 40.879 39.000 0.315 0.000 1.326 379 F HN 0.072 nan 8.300 nan 0.000 0.456 380 T N 2.159 117.164 114.554 0.751 0.000 2.916 380 T HA 0.692 5.055 4.350 0.022 0.000 0.298 380 T C -1.512 173.555 174.700 0.612 0.000 1.031 380 T CA -0.631 61.811 62.100 0.570 0.000 0.993 380 T CB 1.945 71.023 68.868 0.351 0.000 1.045 380 T HN 0.653 nan 8.240 nan 0.000 0.454 381 V N 3.014 123.257 119.914 0.548 0.000 2.841 381 V HA 0.625 4.759 4.120 0.022 0.000 0.310 381 V C -0.758 175.423 176.094 0.145 0.000 1.090 381 V CA -0.906 61.616 62.300 0.370 0.000 0.930 381 V CB 2.292 34.317 31.823 0.337 0.000 1.014 381 V HN 0.910 nan 8.190 nan 0.000 0.425 382 E N 1.987 122.204 120.200 0.027 0.000 2.340 382 E HA 0.591 4.955 4.350 0.022 0.000 0.273 382 E C -1.628 174.906 176.600 -0.109 0.000 0.891 382 E CA -0.873 55.504 56.400 -0.038 0.000 0.757 382 E CB 2.950 32.677 29.700 0.045 0.000 1.231 382 E HN 0.379 nan 8.360 nan 0.000 0.439 383 V N 3.316 123.166 119.914 -0.107 0.000 2.368 383 V HA 0.199 4.332 4.120 0.022 0.000 0.266 383 V C -0.195 175.902 176.094 0.005 0.000 1.045 383 V CA -0.438 61.827 62.300 -0.058 0.000 0.899 383 V CB 0.043 31.856 31.823 -0.016 0.000 1.006 383 V HN 0.467 nan 8.190 nan 0.000 0.470 384 L N 6.462 127.688 121.223 0.005 0.000 2.290 384 L HA 0.481 4.834 4.340 0.022 0.000 0.284 384 L C -0.145 176.745 176.870 0.034 0.000 1.078 384 L CA -0.216 54.634 54.840 0.018 0.000 0.815 384 L CB 0.776 42.841 42.059 0.011 0.000 1.162 384 L HN 0.412 nan 8.230 nan 0.000 0.435 385 L N 5.116 126.364 121.223 0.042 0.000 2.357 385 L HA 0.495 4.848 4.340 0.022 0.000 0.273 385 L C -2.040 174.849 176.870 0.032 0.000 1.080 385 L CA -2.022 52.853 54.840 0.059 0.000 0.803 385 L CB 1.202 43.303 42.059 0.071 0.000 1.174 385 L HN 0.364 nan 8.230 nan 0.000 0.443 386 P HA 0.047 nan 4.420 nan 0.000 0.275 386 P C -1.107 176.207 177.300 0.023 0.000 1.227 386 P CA -0.350 62.769 63.100 0.032 0.000 0.781 386 P CB 0.839 32.567 31.700 0.046 0.000 0.906 387 D N 1.635 122.059 120.400 0.039 0.000 2.371 387 D HA 0.006 4.660 4.640 0.022 0.000 0.256 387 D C 1.391 177.724 176.300 0.054 0.000 1.193 387 D CA 0.011 54.048 54.000 0.062 0.000 0.881 387 D CB 0.661 41.562 40.800 0.168 0.000 1.143 387 D HN 0.231 nan 8.370 nan 0.000 0.473 388 K N 3.360 123.773 120.400 0.022 0.000 2.002 388 K HA -0.192 4.142 4.320 0.022 0.000 0.209 388 K C 1.826 178.440 176.600 0.023 0.000 1.048 388 K CA 1.306 57.595 56.287 0.003 0.000 0.930 388 K CB -0.139 32.343 32.500 -0.030 0.000 0.714 388 K HN 0.520 nan 8.250 nan 0.000 0.438 389 A N 0.588 123.428 122.820 0.033 0.000 1.940 389 A HA -0.169 4.164 4.320 0.022 0.000 0.219 389 A C 2.161 179.769 177.584 0.040 0.000 1.176 389 A CA 2.227 54.283 52.037 0.032 0.000 0.631 389 A CB -0.676 18.346 19.000 0.035 0.000 0.814 389 A HN 0.407 nan 8.150 nan 0.000 0.446 390 S N -0.533 115.207 115.700 0.066 0.000 2.368 390 S HA -0.147 4.337 4.470 0.022 0.000 0.224 390 S C 1.844 176.508 174.600 0.108 0.000 1.029 390 S CA 1.263 59.525 58.200 0.102 0.000 0.988 390 S CB -0.313 62.984 63.200 0.162 0.000 0.838 390 S HN 0.684 nan 8.310 nan 0.000 0.462 391 E N 0.949 121.202 120.200 0.088 0.000 2.085 391 E HA -0.209 4.155 4.350 0.022 0.000 0.194 391 E C 2.127 178.757 176.600 0.050 0.000 0.994 391 E CA 1.257 57.701 56.400 0.072 0.000 0.801 391 E CB -0.117 29.614 29.700 0.052 0.000 0.743 391 E HN 0.594 nan 8.360 nan 0.000 0.453 392 E N 0.422 120.643 120.200 0.036 0.000 2.047 392 E HA -0.156 4.207 4.350 0.022 0.000 0.191 392 E C 2.125 178.738 176.600 0.021 0.000 0.987 392 E CA 0.532 56.947 56.400 0.024 0.000 0.799 392 E CB 0.054 29.764 29.700 0.016 0.000 0.752 392 E HN -0.035 nan 8.360 nan 0.000 0.449 393 K N 0.723 121.134 120.400 0.019 0.000 2.034 393 K HA -0.194 4.140 4.320 0.022 0.000 0.214 393 K C 2.098 178.700 176.600 0.004 0.000 1.051 393 K CA 1.446 57.736 56.287 0.005 0.000 0.931 393 K CB -0.297 32.197 32.500 -0.011 0.000 0.715 393 K HN 0.150 nan 8.250 nan 0.000 0.446 394 M N 0.767 120.377 119.600 0.017 0.000 2.073 394 M HA -0.230 4.264 4.480 0.022 0.000 0.258 394 M C 2.199 178.511 176.300 0.020 0.000 1.070 394 M CA 1.677 56.987 55.300 0.016 0.000 1.103 394 M CB -1.026 31.603 32.600 0.047 0.000 1.321 394 M HN 0.116 nan 8.290 nan 0.000 0.405 395 K N 0.309 120.725 120.400 0.027 0.000 2.015 395 K HA -0.260 4.073 4.320 0.022 0.000 0.220 395 K C 1.961 178.574 176.600 0.022 0.000 1.055 395 K CA 2.413 58.716 56.287 0.027 0.000 0.951 395 K CB -0.185 32.330 32.500 0.026 0.000 0.725 395 K HN 0.531 nan 8.250 nan 0.000 0.449 396 Q N 0.312 120.122 119.800 0.018 0.000 1.098 396 Q HA -0.130 4.224 4.340 0.022 0.000 0.752 396 Q C 1.490 177.500 176.000 0.017 0.000 0.899 396 Q CA 0.729 56.542 55.803 0.017 0.000 0.894 396 Q CB -0.711 28.036 28.738 0.015 0.000 0.959 396 Q HN 0.054 nan 8.270 nan 0.000 0.280 397 L N -0.801 120.431 121.223 0.015 0.000 3.662 397 L HA -0.341 4.013 4.340 0.022 0.000 0.060 397 L C 0.837 177.721 176.870 0.023 0.000 3.988 397 L CA 2.913 57.764 54.840 0.017 0.000 1.123 397 L CB -1.718 40.345 42.059 0.006 0.000 3.266 397 L HN 0.909 nan 8.230 nan 0.000 0.672 398 G N 0.000 108.815 108.800 0.025 0.000 5.446 398 G HA2 0.000 3.974 3.960 0.022 0.000 0.244 398 G HA3 0.000 3.974 3.960 0.022 0.000 0.244 398 G CA 0.000 nan 45.100 nan 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925