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 3ew8_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGXXXXXXX XEYGLGYLCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVVI 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.872 176.870 0.004 0.000 1.165 14 L CA 0.000 54.845 54.840 0.008 0.000 0.813 14 L CB 0.000 42.064 42.059 0.008 0.000 0.961 15 V N 0.817 120.734 119.914 0.006 0.000 2.775 15 V HA 0.571 4.687 4.120 -0.006 0.000 0.299 15 V C -2.307 173.793 176.094 0.010 0.000 1.062 15 V CA -1.343 60.959 62.300 0.003 0.000 1.063 15 V CB 0.073 31.899 31.823 0.005 0.000 0.994 15 V HN 0.431 nan 8.190 nan 0.000 0.483 16 P HA 0.228 nan 4.420 nan 0.000 0.269 16 P C -0.460 176.865 177.300 0.041 0.000 1.209 16 P CA -0.066 63.040 63.100 0.011 0.000 0.776 16 P CB 0.698 32.398 31.700 0.001 0.000 0.876 17 V N 4.114 124.051 119.914 0.038 0.000 2.509 17 V HA 0.165 4.282 4.120 -0.006 0.000 0.284 17 V C -0.467 175.696 176.094 0.115 0.000 1.047 17 V CA -0.125 62.214 62.300 0.065 0.000 0.952 17 V CB 0.339 32.176 31.823 0.025 0.000 0.988 17 V HN 0.444 nan 8.190 nan 0.000 0.469 18 Y N 5.707 126.017 120.300 0.016 0.000 2.338 18 Y HA 0.504 5.050 4.550 -0.006 0.000 0.328 18 Y C -0.106 175.846 175.900 0.087 0.000 0.965 18 Y CA -1.130 56.995 58.100 0.042 0.000 1.208 18 Y CB 0.957 39.478 38.460 0.103 0.000 1.132 18 Y HN 0.427 nan 8.280 nan 0.000 0.469 19 I N 7.877 128.302 120.570 -0.241 0.000 2.436 19 I HA 0.078 4.244 4.170 -0.006 0.000 0.289 19 I C -0.646 175.321 176.117 -0.250 0.000 1.083 19 I CA 0.210 61.377 61.300 -0.222 0.000 1.372 19 I CB -0.562 37.298 38.000 -0.234 0.000 1.408 19 I HN 0.716 nan 8.210 nan 0.000 0.516 20 Y N 5.733 125.885 120.300 -0.247 0.000 2.573 20 Y HA 0.519 5.065 4.550 -0.006 0.000 0.328 20 Y C -1.074 174.803 175.900 -0.039 0.000 1.170 20 Y CA -0.894 57.120 58.100 -0.143 0.000 1.078 20 Y CB 1.568 39.897 38.460 -0.219 0.000 1.341 20 Y HN 0.618 nan 8.280 nan 0.000 0.459 21 S N 3.885 118.865 115.700 -1.199 0.000 2.552 21 S HA 0.477 4.944 4.470 -0.006 0.000 0.272 21 S C -3.058 170.941 174.600 -1.002 0.000 1.150 21 S CA -1.157 56.465 58.200 -0.962 0.000 0.849 21 S CB 2.231 65.222 63.200 -0.347 0.000 1.113 21 S HN 0.345 nan 8.310 nan 0.000 0.458 22 P HA -0.058 nan 4.420 nan 0.000 0.215 22 P C 0.938 178.156 177.300 -0.136 0.000 1.153 22 P CA 1.487 64.450 63.100 -0.228 0.000 0.853 22 P CB 0.042 31.715 31.700 -0.045 0.000 0.788 23 E N -1.624 118.511 120.200 -0.108 0.000 2.077 23 E HA -0.206 4.141 4.350 -0.006 0.000 0.193 23 E C 2.015 178.620 176.600 0.009 0.000 0.989 23 E CA 1.154 57.536 56.400 -0.031 0.000 0.800 23 E CB -1.350 28.339 29.700 -0.018 0.000 0.746 23 E HN 0.409 nan 8.360 nan 0.000 0.452 24 Y N 0.573 120.763 120.300 -0.183 0.000 2.145 24 Y HA -0.264 4.282 4.550 -0.006 0.000 0.286 24 Y C 2.097 177.932 175.900 -0.108 0.000 1.145 24 Y CA 1.086 59.095 58.100 -0.152 0.000 1.148 24 Y CB 0.004 38.337 38.460 -0.212 0.000 0.981 24 Y HN -0.116 nan 8.280 nan 0.000 0.507 25 V N -0.455 119.342 119.914 -0.195 0.000 2.343 25 V HA -0.307 3.810 4.120 -0.006 0.000 0.247 25 V C 2.347 178.372 176.094 -0.116 0.000 1.051 25 V CA 2.073 64.261 62.300 -0.186 0.000 1.036 25 V CB -0.779 31.040 31.823 -0.007 0.000 0.654 25 V HN 0.397 nan 8.190 nan 0.000 0.451 26 S N -0.557 115.108 115.700 -0.059 0.000 2.383 26 S HA -0.277 4.190 4.470 -0.006 0.000 0.229 26 S C 1.871 176.429 174.600 -0.070 0.000 1.030 26 S CA 2.271 60.455 58.200 -0.027 0.000 1.002 26 S CB -0.372 62.832 63.200 0.007 0.000 0.829 26 S HN 0.546 nan 8.310 nan 0.000 0.467 27 M N 0.823 120.377 119.600 -0.076 0.000 2.064 27 M HA -0.108 4.368 4.480 -0.006 0.000 0.260 27 M C 2.171 178.280 176.300 -0.317 0.000 1.073 27 M CA 1.565 56.803 55.300 -0.103 0.000 1.124 27 M CB -0.475 32.164 32.600 0.065 0.000 1.326 27 M HN 0.340 nan 8.290 nan 0.000 0.410 28 C N 0.780 119.907 119.300 -0.288 0.000 2.411 28 C HA -0.152 4.305 4.460 -0.006 0.000 0.279 28 C C 2.125 177.001 174.990 -0.191 0.000 1.288 28 C CA 0.937 59.800 59.018 -0.258 0.000 1.764 28 C CB -1.416 26.117 27.740 -0.345 0.000 1.974 28 C HN 0.581 nan 8.230 nan 0.000 0.498 29 D N 0.848 121.152 120.400 -0.161 0.000 2.265 29 D HA -0.081 4.556 4.640 -0.006 0.000 0.208 29 D C 2.141 178.361 176.300 -0.133 0.000 0.977 29 D CA 1.109 55.049 54.000 -0.099 0.000 0.871 29 D CB -0.256 40.522 40.800 -0.037 0.000 0.925 29 D HN 0.431 nan 8.370 nan 0.000 0.485 30 S N -0.116 115.432 115.700 -0.254 0.000 2.527 30 S HA 0.003 4.470 4.470 -0.006 0.000 0.222 30 S C 0.583 175.023 174.600 -0.266 0.000 0.985 30 S CA -0.334 57.693 58.200 -0.288 0.000 0.921 30 S CB 0.268 63.187 63.200 -0.468 0.000 0.772 30 S HN 0.123 nan 8.310 nan 0.000 0.529 31 L N 2.561 123.644 121.223 -0.234 0.000 2.615 31 L HA 0.089 4.425 4.340 -0.006 0.000 0.271 31 L C 1.480 178.301 176.870 -0.081 0.000 1.183 31 L CA -0.279 54.500 54.840 -0.101 0.000 0.933 31 L CB -0.755 41.309 42.059 0.010 0.000 1.199 31 L HN 0.176 nan 8.230 nan 0.000 0.487 32 A N 4.355 127.127 122.820 -0.079 0.000 1.986 32 A HA -0.191 4.126 4.320 -0.006 0.000 0.220 32 A C 2.046 179.545 177.584 -0.140 0.000 1.171 32 A CA 1.483 53.460 52.037 -0.100 0.000 0.640 32 A CB -0.232 18.707 19.000 -0.102 0.000 0.811 32 A HN 0.679 nan 8.150 nan 0.000 0.451 33 K N -0.634 119.652 120.400 -0.191 0.000 2.305 33 K HA 0.160 4.477 4.320 -0.006 0.000 0.199 33 K C 0.719 177.313 176.600 -0.010 0.000 1.047 33 K CA 0.950 57.114 56.287 -0.206 0.000 0.976 33 K CB -0.001 32.232 32.500 -0.445 0.000 0.765 33 K HN 0.750 nan 8.250 nan 0.000 0.474 34 I N -1.979 118.585 120.570 -0.010 0.000 2.931 34 I HA 0.324 4.491 4.170 -0.006 0.000 0.322 34 I C -2.697 173.401 176.117 -0.031 0.000 1.446 34 I CA -2.198 59.104 61.300 0.003 0.000 0.825 34 I CB 1.064 39.071 38.000 0.011 0.000 2.195 34 I HN -0.258 nan 8.210 nan 0.000 0.608 35 P HA -0.031 nan 4.420 nan 0.000 0.261 35 P C -0.009 177.264 177.300 -0.046 0.000 1.183 35 P CA 0.703 63.777 63.100 -0.042 0.000 0.761 35 P CB 0.785 32.465 31.700 -0.033 0.000 0.785 36 K N 0.604 120.980 120.400 -0.040 0.000 3.472 36 K HA -0.248 4.068 4.320 -0.006 0.000 0.315 36 K C 1.534 178.057 176.600 -0.128 0.000 1.320 36 K CA 1.110 57.370 56.287 -0.044 0.000 0.962 36 K CB -1.196 31.305 32.500 0.003 0.000 1.251 36 K HN 0.435 nan 8.250 nan 0.000 0.443 37 R N 0.995 121.435 120.500 -0.100 0.000 2.096 37 R HA -0.099 4.238 4.340 -0.006 0.000 0.235 37 R C 2.269 178.546 176.300 -0.039 0.000 1.127 37 R CA 1.602 57.635 56.100 -0.112 0.000 0.968 37 R CB -0.148 30.105 30.300 -0.078 0.000 0.861 37 R HN 0.380 nan 8.270 nan 0.000 0.440 38 A N -0.062 122.768 122.820 0.017 0.000 1.908 38 A HA -0.149 4.168 4.320 -0.006 0.000 0.218 38 A C 2.200 179.864 177.584 0.133 0.000 1.181 38 A CA 1.951 54.038 52.037 0.084 0.000 0.627 38 A CB -0.579 18.418 19.000 -0.005 0.000 0.818 38 A HN 0.380 nan 8.150 nan 0.000 0.445 39 S N -0.685 115.070 115.700 0.091 0.000 2.383 39 S HA -0.117 4.350 4.470 -0.006 0.000 0.227 39 S C 2.017 176.688 174.600 0.118 0.000 1.026 39 S CA 1.642 59.966 58.200 0.206 0.000 0.981 39 S CB -0.376 62.998 63.200 0.290 0.000 0.818 39 S HN 0.572 nan 8.310 nan 0.000 0.472 40 M N 0.409 119.854 119.600 -0.259 0.000 2.117 40 M HA -0.091 4.386 4.480 -0.006 0.000 0.262 40 M C 2.109 178.428 176.300 0.030 0.000 1.065 40 M CA 1.202 56.283 55.300 -0.365 0.000 1.114 40 M CB -0.588 31.700 32.600 -0.520 0.000 1.361 40 M HN 0.164 nan 8.290 nan 0.000 0.408 41 V N -0.523 119.434 119.914 0.071 0.000 2.261 41 V HA -0.299 3.818 4.120 -0.006 0.000 0.246 41 V C 2.306 178.541 176.094 0.235 0.000 1.047 41 V CA 2.420 64.809 62.300 0.149 0.000 1.015 41 V CB -0.975 30.995 31.823 0.245 0.000 0.642 41 V HN 0.486 nan 8.190 nan 0.000 0.446 42 H N -0.154 119.055 119.070 0.233 0.000 2.353 42 H HA -0.142 4.410 4.556 -0.006 0.000 0.300 42 H C 2.543 177.959 175.328 0.148 0.000 1.090 42 H CA 1.950 58.150 56.048 0.253 0.000 1.327 42 H CB -0.232 29.695 29.762 0.275 0.000 1.383 42 H HN 0.343 nan 8.280 nan 0.000 0.508 43 S N -0.840 114.943 115.700 0.138 0.000 2.368 43 S HA -0.125 4.342 4.470 -0.006 0.000 0.225 43 S C 2.098 176.675 174.600 -0.039 0.000 1.030 43 S CA 1.224 59.506 58.200 0.137 0.000 0.999 43 S CB -0.487 63.053 63.200 0.567 0.000 0.844 43 S HN 0.403 nan 8.310 nan 0.000 0.459 44 L N 1.519 122.713 121.223 -0.049 0.000 2.056 44 L HA 0.154 4.490 4.340 -0.006 0.000 0.207 44 L C 2.022 178.875 176.870 -0.028 0.000 1.078 44 L CA 1.511 56.229 54.840 -0.204 0.000 0.749 44 L CB -0.621 41.388 42.059 -0.084 0.000 0.901 44 L HN 0.386 nan 8.230 nan 0.000 0.433 45 I N -0.492 120.068 120.570 -0.016 0.000 2.208 45 I HA -0.315 3.851 4.170 -0.006 0.000 0.245 45 I C 2.503 178.591 176.117 -0.049 0.000 1.097 45 I CA 1.753 63.050 61.300 -0.006 0.000 1.363 45 I CB -0.276 37.715 38.000 -0.016 0.000 1.051 45 I HN 0.443 nan 8.210 nan 0.000 0.413 46 E N 1.271 121.326 120.200 -0.242 0.000 2.106 46 E HA -0.205 4.142 4.350 -0.006 0.000 0.192 46 E C 2.227 178.773 176.600 -0.089 0.000 0.984 46 E CA 1.107 57.323 56.400 -0.307 0.000 0.806 46 E CB -0.008 29.289 29.700 -0.671 0.000 0.750 46 E HN 0.467 nan 8.360 nan 0.000 0.458 47 A N -0.037 122.698 122.820 -0.141 0.000 2.019 47 A HA -0.141 4.176 4.320 -0.006 0.000 0.219 47 A C 1.361 178.819 177.584 -0.210 0.000 1.164 47 A CA 0.946 52.870 52.037 -0.188 0.000 0.644 47 A CB -0.557 18.222 19.000 -0.369 0.000 0.805 47 A HN 0.431 nan 8.150 nan 0.000 0.449 48 Y N -1.329 118.918 120.300 -0.088 0.000 2.466 48 Y HA 0.363 4.911 4.550 -0.004 0.000 0.272 48 Y C 1.584 177.466 175.900 -0.029 0.000 1.169 48 Y CA 0.106 58.171 58.100 -0.058 0.000 1.285 48 Y CB -0.082 38.339 38.460 -0.065 0.000 1.078 48 Y HN 0.478 nan 8.280 nan 0.000 0.523 49 A N -0.368 122.529 122.820 0.128 0.000 2.816 49 A HA -0.269 4.047 4.320 -0.006 0.000 0.270 49 A C 1.281 178.855 177.584 -0.018 0.000 1.413 49 A CA 1.249 53.334 52.037 0.080 0.000 0.866 49 A CB -2.144 16.851 19.000 -0.008 0.000 1.032 49 A HN 0.556 nan 8.150 nan 0.000 0.642 50 L N -1.370 119.892 121.223 0.065 0.000 2.291 50 L HA -0.139 4.198 4.340 -0.006 0.000 0.214 50 L C 2.319 179.126 176.870 -0.105 0.000 1.120 50 L CA 1.704 56.524 54.840 -0.033 0.000 0.799 50 L CB -0.755 41.287 42.059 -0.028 0.000 0.925 50 L HN 0.926 nan 8.230 nan 0.000 0.446 51 H N -0.725 118.227 119.070 -0.197 0.000 2.489 51 H HA -0.095 4.459 4.556 -0.004 0.000 0.293 51 H C 1.861 177.136 175.328 -0.088 0.000 1.066 51 H CA 0.770 56.689 56.048 -0.214 0.000 1.305 51 H CB -0.260 29.384 29.762 -0.196 0.000 1.386 51 H HN 0.193 nan 8.280 nan 0.000 0.551 52 K N 0.271 120.308 120.400 -0.607 0.000 2.439 52 K HA -0.035 4.282 4.320 -0.006 0.000 0.197 52 K C 1.107 177.601 176.600 -0.177 0.000 1.041 52 K CA 0.874 56.926 56.287 -0.391 0.000 0.970 52 K CB 0.223 32.481 32.500 -0.403 0.000 0.773 52 K HN 0.560 nan 8.250 nan 0.000 0.479 53 Q N -0.332 119.384 119.800 -0.140 0.000 2.198 53 Q HA 0.251 4.588 4.340 -0.006 0.000 0.209 53 Q C -0.087 175.884 176.000 -0.047 0.000 0.848 53 Q CA -0.059 55.697 55.803 -0.079 0.000 0.974 53 Q CB 0.664 29.359 28.738 -0.071 0.000 1.115 53 Q HN 0.179 nan 8.270 nan 0.000 0.494 54 M N -0.112 119.466 119.600 -0.036 0.000 2.690 54 M HA 0.432 4.909 4.480 -0.006 0.000 0.302 54 M C -0.605 175.730 176.300 0.058 0.000 1.234 54 M CA -0.851 54.458 55.300 0.015 0.000 0.853 54 M CB 2.512 35.124 32.600 0.019 0.000 1.748 54 M HN -0.144 nan 8.290 nan 0.000 0.469 55 R N 1.787 122.339 120.500 0.086 0.000 2.204 55 R HA 0.500 4.837 4.340 -0.006 0.000 0.341 55 R C -1.250 175.143 176.300 0.156 0.000 1.035 55 R CA -0.284 55.873 56.100 0.096 0.000 0.887 55 R CB 0.162 30.501 30.300 0.066 0.000 1.114 55 R HN 0.658 nan 8.270 nan 0.000 0.473 56 I N 5.208 125.895 120.570 0.195 0.000 2.517 56 I HA 0.077 4.244 4.170 -0.006 0.000 0.285 56 I C -0.333 175.888 176.117 0.173 0.000 1.106 56 I CA -0.242 61.220 61.300 0.271 0.000 1.402 56 I CB 1.231 39.434 38.000 0.337 0.000 1.399 56 I HN 0.293 nan 8.210 nan 0.000 0.535 57 V N 7.074 127.064 119.914 0.128 0.000 2.531 57 V HA 0.229 4.346 4.120 -0.006 0.000 0.301 57 V C 0.139 176.225 176.094 -0.012 0.000 1.034 57 V CA -1.000 61.327 62.300 0.045 0.000 0.865 57 V CB 1.788 33.617 31.823 0.010 0.000 0.995 57 V HN 0.656 nan 8.190 nan 0.000 0.424 58 K N 7.335 127.716 120.400 -0.031 0.000 2.368 58 K HA 0.297 4.613 4.320 -0.006 0.000 0.282 58 K C -2.247 174.259 176.600 -0.156 0.000 1.035 58 K CA -1.037 55.190 56.287 -0.099 0.000 0.973 58 K CB 0.988 33.445 32.500 -0.073 0.000 0.957 58 K HN 0.441 nan 8.250 nan 0.000 0.474 59 P HA 0.154 nan 4.420 nan 0.000 0.277 59 P C -1.192 175.965 177.300 -0.238 0.000 1.240 59 P CA -0.327 62.578 63.100 -0.325 0.000 0.798 59 P CB 1.192 32.505 31.700 -0.645 0.000 0.979 60 K N 0.628 120.916 120.400 -0.187 0.000 2.090 60 K HA 0.440 4.757 4.320 -0.006 0.000 0.249 60 K C -0.365 176.150 176.600 -0.141 0.000 0.995 60 K CA -1.030 55.179 56.287 -0.130 0.000 0.914 60 K CB 1.005 33.451 32.500 -0.090 0.000 1.057 60 K HN 0.191 nan 8.250 nan 0.000 0.462 61 V N 1.860 121.713 119.914 -0.101 0.000 2.509 61 V HA 0.210 4.326 4.120 -0.006 0.000 0.284 61 V C 0.121 176.165 176.094 -0.084 0.000 1.047 61 V CA -0.732 61.510 62.300 -0.097 0.000 0.952 61 V CB 1.210 32.990 31.823 -0.071 0.000 0.988 61 V HN 0.887 nan 8.190 nan 0.000 0.469 62 A N 4.396 127.158 122.820 -0.097 0.000 2.477 62 A HA 0.500 4.817 4.320 -0.006 0.000 0.246 62 A C 0.741 178.299 177.584 -0.044 0.000 1.078 62 A CA 0.138 52.136 52.037 -0.065 0.000 0.770 62 A CB 0.109 19.070 19.000 -0.065 0.000 1.011 62 A HN 1.103 nan 8.150 nan 0.000 0.494 63 S N 2.353 118.050 115.700 -0.005 0.000 2.652 63 S HA 0.346 4.813 4.470 -0.006 0.000 0.270 63 S C 1.044 175.681 174.600 0.061 0.000 1.243 63 S CA 0.106 58.322 58.200 0.026 0.000 0.999 63 S CB 0.632 63.848 63.200 0.027 0.000 0.973 63 S HN 0.779 nan 8.310 nan 0.000 0.544 64 M N 0.976 120.636 119.600 0.100 0.000 2.108 64 M HA -0.081 4.395 4.480 -0.006 0.000 0.261 64 M C 1.824 178.187 176.300 0.106 0.000 1.066 64 M CA 1.857 57.239 55.300 0.138 0.000 1.107 64 M CB -0.984 31.690 32.600 0.123 0.000 1.356 64 M HN 0.891 nan 8.290 nan 0.000 0.406 65 E N -0.702 119.544 120.200 0.076 0.000 2.152 65 E HA -0.171 4.175 4.350 -0.006 0.000 0.192 65 E C 1.930 178.576 176.600 0.076 0.000 0.983 65 E CA 1.178 57.620 56.400 0.069 0.000 0.818 65 E CB -0.119 29.610 29.700 0.049 0.000 0.758 65 E HN 0.663 nan 8.360 nan 0.000 0.467 66 E N 0.469 120.710 120.200 0.069 0.000 2.072 66 E HA -0.141 4.205 4.350 -0.006 0.000 0.191 66 E C 2.065 178.730 176.600 0.108 0.000 0.985 66 E CA 0.945 57.387 56.400 0.070 0.000 0.801 66 E CB -0.030 29.696 29.700 0.043 0.000 0.750 66 E HN 0.256 nan 8.360 nan 0.000 0.452 67 M N 0.333 120.010 119.600 0.127 0.000 2.229 67 M HA -0.080 4.397 4.480 -0.006 0.000 0.264 67 M C 2.284 178.733 176.300 0.249 0.000 1.063 67 M CA 1.041 56.467 55.300 0.210 0.000 1.114 67 M CB -0.089 32.630 32.600 0.197 0.000 1.387 67 M HN 0.061 nan 8.290 nan 0.000 0.420 68 A N 0.356 123.282 122.820 0.177 0.000 2.239 68 A HA -0.068 4.249 4.320 -0.006 0.000 0.209 68 A C 2.052 179.709 177.584 0.121 0.000 1.171 68 A CA 1.512 53.636 52.037 0.146 0.000 0.768 68 A CB -1.084 17.979 19.000 0.106 0.000 0.790 68 A HN 0.604 nan 8.150 nan 0.000 0.478 69 T N -4.308 110.327 114.554 0.135 0.000 3.007 69 T HA -0.040 4.307 4.350 -0.006 0.000 0.270 69 T C 1.246 176.050 174.700 0.172 0.000 1.107 69 T CA 1.408 63.584 62.100 0.126 0.000 1.118 69 T CB -0.245 68.692 68.868 0.116 0.000 0.889 69 T HN 0.423 nan 8.240 nan 0.000 0.506 70 F N 0.898 120.826 119.950 -0.037 0.000 2.421 70 F HA 0.355 4.879 4.527 -0.004 0.000 0.270 70 F C 0.759 176.448 175.800 -0.186 0.000 0.894 70 F CA -0.903 56.994 58.000 -0.172 0.000 1.128 70 F CB 0.137 38.947 39.000 -0.317 0.000 1.011 70 F HN 0.056 nan 8.300 nan 0.000 0.788 71 H N 1.680 120.669 119.070 -0.136 0.000 2.629 71 H HA 0.254 4.807 4.556 -0.006 0.000 0.357 71 H C 0.383 175.675 175.328 -0.060 0.000 1.121 71 H CA 0.665 56.588 56.048 -0.208 0.000 1.406 71 H CB 0.819 30.637 29.762 0.093 0.000 1.456 71 H HN 0.163 nan 8.280 nan 0.000 0.579 72 T N -0.536 114.065 114.554 0.078 0.000 2.898 72 T HA -0.000 4.346 4.350 -0.006 0.000 0.301 72 T C 1.030 175.797 174.700 0.112 0.000 1.049 72 T CA -0.827 61.319 62.100 0.076 0.000 1.095 72 T CB 0.847 69.758 68.868 0.071 0.000 0.976 72 T HN 0.419 nan 8.240 nan 0.000 0.539 73 D N 1.704 122.145 120.400 0.069 0.000 2.144 73 D HA -0.111 4.526 4.640 -0.006 0.000 0.199 73 D C 2.362 178.666 176.300 0.007 0.000 0.984 73 D CA 1.584 55.610 54.000 0.043 0.000 0.834 73 D CB -0.578 40.240 40.800 0.031 0.000 0.955 73 D HN 0.779 nan 8.370 nan 0.000 0.465 74 A N 0.733 123.570 122.820 0.028 0.000 1.883 74 A HA -0.251 4.066 4.320 -0.006 0.000 0.217 74 A C 2.208 179.662 177.584 -0.217 0.000 1.186 74 A CA 1.502 53.541 52.037 0.004 0.000 0.624 74 A CB -1.119 17.965 19.000 0.141 0.000 0.822 74 A HN 0.325 nan 8.150 nan 0.000 0.444 75 Y N 0.480 120.573 120.300 -0.344 0.000 2.145 75 Y HA -0.143 4.404 4.550 -0.006 0.000 0.286 75 Y C 1.985 177.715 175.900 -0.283 0.000 1.145 75 Y CA 1.844 59.599 58.100 -0.575 0.000 1.148 75 Y CB -0.433 37.886 38.460 -0.235 0.000 0.981 75 Y HN 0.206 nan 8.280 nan 0.000 0.507 76 L N -0.108 120.978 121.223 -0.229 0.000 2.083 76 L HA -0.267 4.070 4.340 -0.006 0.000 0.209 76 L C 2.512 179.213 176.870 -0.281 0.000 1.083 76 L CA 1.697 56.422 54.840 -0.191 0.000 0.752 76 L CB -0.616 41.483 42.059 0.068 0.000 0.899 76 L HN 0.294 nan 8.230 nan 0.000 0.433 77 Q N -1.233 118.427 119.800 -0.232 0.000 2.119 77 Q HA -0.237 4.099 4.340 -0.006 0.000 0.201 77 Q C 2.134 177.975 176.000 -0.265 0.000 0.972 77 Q CA 1.527 57.188 55.803 -0.237 0.000 0.847 77 Q CB -0.107 28.555 28.738 -0.127 0.000 0.903 77 Q HN 0.482 nan 8.270 nan 0.000 0.433 78 H N 0.478 119.322 119.070 -0.376 0.000 2.357 78 H HA -0.051 4.502 4.556 -0.006 0.000 0.301 78 H C 1.836 176.967 175.328 -0.329 0.000 1.082 78 H CA 1.287 57.145 56.048 -0.317 0.000 1.342 78 H CB -0.173 29.348 29.762 -0.402 0.000 1.389 78 H HN 0.144 nan 8.280 nan 0.000 0.511 79 L N 0.152 121.074 121.223 -0.500 0.000 2.012 79 L HA -0.256 4.081 4.340 -0.006 0.000 0.210 79 L C 2.569 179.207 176.870 -0.386 0.000 1.073 79 L CA 2.098 56.693 54.840 -0.409 0.000 0.748 79 L CB -0.456 41.387 42.059 -0.360 0.000 0.891 79 L HN 0.499 nan 8.230 nan 0.000 0.431 80 Q N -0.062 119.355 119.800 -0.639 0.000 2.084 80 Q HA -0.294 4.042 4.340 -0.006 0.000 0.202 80 Q C 2.273 177.978 176.000 -0.492 0.000 0.978 80 Q CA 1.923 57.176 55.803 -0.916 0.000 0.844 80 Q CB -0.044 27.952 28.738 -1.237 0.000 0.898 80 Q HN 0.343 nan 8.270 nan 0.000 0.426 81 K N -0.001 120.156 120.400 -0.405 0.000 2.009 81 K HA -0.165 4.152 4.320 -0.006 0.000 0.210 81 K C 2.044 178.486 176.600 -0.262 0.000 1.049 81 K CA 1.917 58.031 56.287 -0.288 0.000 0.929 81 K CB -0.258 32.101 32.500 -0.235 0.000 0.714 81 K HN 0.326 nan 8.250 nan 0.000 0.440 82 V N -1.289 118.421 119.914 -0.340 0.000 2.626 82 V HA -0.127 3.990 4.120 -0.006 0.000 0.252 82 V C 2.125 178.117 176.094 -0.169 0.000 1.067 82 V CA 2.204 64.356 62.300 -0.247 0.000 1.081 82 V CB -0.534 31.114 31.823 -0.292 0.000 0.686 82 V HN 0.295 nan 8.190 nan 0.000 0.468 83 S N -0.564 115.025 115.700 -0.184 0.000 2.474 83 S HA -0.147 4.320 4.470 -0.006 0.000 0.235 83 S C 2.012 176.535 174.600 -0.127 0.000 0.997 83 S CA 1.216 59.333 58.200 -0.137 0.000 0.949 83 S CB -0.365 62.781 63.200 -0.089 0.000 0.766 83 S HN 0.740 nan 8.310 nan 0.000 0.517 84 Q N 0.729 120.445 119.800 -0.140 0.000 2.245 84 Q HA -0.029 4.308 4.340 -0.006 0.000 0.201 84 Q C 1.845 177.794 176.000 -0.084 0.000 0.955 84 Q CA 1.250 56.985 55.803 -0.113 0.000 0.870 84 Q CB -0.100 28.563 28.738 -0.125 0.000 0.945 84 Q HN 0.924 nan 8.270 nan 0.000 0.461 85 E N -0.692 119.459 120.200 -0.082 0.000 2.413 85 E HA 0.318 4.665 4.350 -0.006 0.000 0.203 85 E C 0.736 177.309 176.600 -0.045 0.000 0.957 85 E CA 0.426 56.792 56.400 -0.056 0.000 0.950 85 E CB 0.334 30.004 29.700 -0.050 0.000 0.957 85 E HN 0.090 nan 8.360 nan 0.000 0.497 96 Y N -0.155 120.180 120.300 0.058 0.000 2.715 96 Y HA 0.338 4.885 4.550 -0.006 0.000 0.255 96 Y C 1.421 177.440 175.900 0.198 0.000 1.139 96 Y CA 0.098 58.305 58.100 0.179 0.000 1.151 96 Y CB 1.401 40.097 38.460 0.393 0.000 1.201 96 Y HN 0.290 nan 8.280 nan 0.000 0.556 97 G N 0.587 109.511 108.800 0.207 0.000 2.168 97 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.263 97 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.263 97 G C 0.351 175.356 174.900 0.174 0.000 0.977 97 G CA 0.252 45.445 45.100 0.155 0.000 0.659 97 G HN 0.390 nan 8.290 nan 0.000 0.533 98 L N 1.633 123.007 121.223 0.252 0.000 2.650 98 L HA 0.438 4.775 4.340 -0.006 0.000 0.239 98 L C 1.656 178.634 176.870 0.180 0.000 1.412 98 L CA 0.183 55.171 54.840 0.248 0.000 1.219 98 L CB -0.727 41.536 42.059 0.340 0.000 1.534 98 L HN 0.325 nan 8.230 nan 0.000 0.430 99 G N -1.356 107.526 108.800 0.136 0.000 2.945 99 G HA2 -0.010 3.947 3.960 -0.006 0.000 0.156 99 G HA3 -0.010 3.947 3.960 -0.006 0.000 0.156 99 G C 0.410 175.393 174.900 0.139 0.000 1.375 99 G CA -0.272 44.910 45.100 0.136 0.000 1.039 99 G HN 0.172 nan 8.290 nan 0.000 0.586 100 Y N 0.287 120.606 120.300 0.031 0.000 2.096 100 Y HA -0.172 4.375 4.550 -0.006 0.000 0.278 100 Y C 2.618 178.536 175.900 0.030 0.000 1.192 100 Y CA 2.019 60.132 58.100 0.021 0.000 1.143 100 Y CB -0.156 38.306 38.460 0.003 0.000 0.963 100 Y HN 0.115 nan 8.280 nan 0.000 0.505 101 L N -1.913 119.338 121.223 0.047 0.000 2.270 101 L HA -0.044 4.292 4.340 -0.006 0.000 0.210 101 L C 0.600 177.496 176.870 0.042 0.000 1.104 101 L CA 0.289 55.153 54.840 0.039 0.000 0.804 101 L CB -0.118 41.896 42.059 -0.075 0.000 0.937 101 L HN 0.166 nan 8.230 nan 0.000 0.450 102 C N 1.244 120.528 119.300 -0.025 0.000 3.075 102 C HA 0.340 4.796 4.460 -0.006 0.000 0.262 102 C C -2.107 172.966 174.990 0.139 0.000 1.371 102 C CA -1.603 57.345 59.018 -0.117 0.000 1.594 102 C CB -0.479 27.063 27.740 -0.329 0.000 1.849 102 C HN 0.101 nan 8.230 nan 0.000 0.475 103 P HA 0.167 nan 4.420 nan 0.000 0.271 103 P C -0.181 177.269 177.300 0.250 0.000 1.218 103 P CA 0.615 63.810 63.100 0.158 0.000 0.780 103 P CB 0.973 32.703 31.700 0.049 0.000 0.901 104 A N 3.001 125.926 122.820 0.175 0.000 2.915 104 A HA 0.351 4.668 4.320 -0.006 0.000 0.292 104 A C 0.909 178.513 177.584 0.032 0.000 1.632 104 A CA -0.175 51.931 52.037 0.114 0.000 1.337 104 A CB -1.303 17.742 19.000 0.076 0.000 1.111 104 A HN 0.589 nan 8.150 nan 0.000 0.569 105 T N 0.356 114.913 114.554 0.006 0.000 2.899 105 T HA 0.438 4.785 4.350 -0.006 0.000 0.284 105 T C 0.192 174.862 174.700 -0.050 0.000 1.004 105 T CA -0.784 61.309 62.100 -0.011 0.000 1.043 105 T CB 0.870 69.746 68.868 0.012 0.000 1.013 105 T HN 0.685 nan 8.240 nan 0.000 0.518 106 E N 0.760 120.937 120.200 -0.037 0.000 2.415 106 E HA 0.244 4.590 4.350 -0.006 0.000 0.263 106 E C 1.114 177.634 176.600 -0.134 0.000 0.995 106 E CA 0.346 56.705 56.400 -0.069 0.000 0.915 106 E CB -0.099 29.578 29.700 -0.040 0.000 0.951 106 E HN 1.298 nan 8.360 nan 0.000 0.449 107 G N 3.134 111.803 108.800 -0.218 0.000 2.179 107 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.260 107 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.260 107 G C 0.609 175.103 174.900 -0.675 0.000 0.977 107 G CA 0.245 45.073 45.100 -0.454 0.000 0.641 107 G HN 0.594 nan 8.290 nan 0.000 0.533 108 I N 0.190 120.544 120.570 -0.360 0.000 2.335 108 I HA 0.029 4.195 4.170 -0.006 0.000 0.251 108 I C 2.150 178.153 176.117 -0.189 0.000 1.129 108 I CA 1.908 63.041 61.300 -0.278 0.000 1.402 108 I CB -0.408 37.327 38.000 -0.443 0.000 1.069 108 I HN 0.348 nan 8.210 nan 0.000 0.424 109 F N 1.299 121.086 119.950 -0.271 0.000 2.134 109 F HA -0.236 4.288 4.527 -0.005 0.000 0.299 109 F C 2.198 177.908 175.800 -0.150 0.000 1.097 109 F CA 1.967 59.857 58.000 -0.183 0.000 1.264 109 F CB -0.476 38.411 39.000 -0.188 0.000 1.001 109 F HN 0.145 nan 8.300 nan 0.000 0.479 110 D N -0.715 119.541 120.400 -0.239 0.000 2.117 110 D HA -0.189 4.448 4.640 -0.006 0.000 0.198 110 D C 2.191 178.394 176.300 -0.162 0.000 0.982 110 D CA 1.410 55.252 54.000 -0.264 0.000 0.828 110 D CB -0.598 40.061 40.800 -0.235 0.000 0.967 110 D HN 0.317 nan 8.370 nan 0.000 0.464 111 Y N 1.398 121.652 120.300 -0.076 0.000 2.200 111 Y HA -0.015 4.532 4.550 -0.006 0.000 0.290 111 Y C 2.526 178.369 175.900 -0.095 0.000 1.137 111 Y CA 0.247 58.328 58.100 -0.032 0.000 1.163 111 Y CB -1.148 37.340 38.460 0.047 0.000 0.988 111 Y HN -0.086 nan 8.280 nan 0.000 0.518 112 A N 0.163 122.994 122.820 0.019 0.000 1.873 112 A HA -0.066 4.251 4.320 -0.006 0.000 0.215 112 A C 2.505 179.941 177.584 -0.247 0.000 1.186 112 A CA 1.883 53.847 52.037 -0.121 0.000 0.616 112 A CB -1.186 17.832 19.000 0.031 0.000 0.823 112 A HN 0.366 nan 8.150 nan 0.000 0.442 113 A N -0.288 122.322 122.820 -0.351 0.000 1.972 113 A HA 0.203 4.520 4.320 -0.006 0.000 0.219 113 A C 2.427 179.897 177.584 -0.190 0.000 1.169 113 A CA 1.899 53.734 52.037 -0.336 0.000 0.635 113 A CB -0.820 17.875 19.000 -0.509 0.000 0.810 113 A HN 0.977 nan 8.150 nan 0.000 0.446 114 A N -0.018 122.733 122.820 -0.116 0.000 1.873 114 A HA -0.028 4.288 4.320 -0.006 0.000 0.215 114 A C 2.098 179.672 177.584 -0.016 0.000 1.186 114 A CA 1.463 53.489 52.037 -0.018 0.000 0.616 114 A CB -0.508 18.577 19.000 0.143 0.000 0.823 114 A HN 0.476 nan 8.150 nan 0.000 0.442 115 I N -0.460 120.082 120.570 -0.045 0.000 2.353 115 I HA -0.134 4.032 4.170 -0.006 0.000 0.248 115 I C 2.673 178.669 176.117 -0.201 0.000 1.119 115 I CA 0.959 62.191 61.300 -0.113 0.000 1.417 115 I CB -0.537 37.171 38.000 -0.486 0.000 1.078 115 I HN 0.397 nan 8.210 nan 0.000 0.421 116 G N 0.577 109.252 108.800 -0.208 0.000 2.418 116 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.217 116 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.217 116 G C 1.726 176.561 174.900 -0.108 0.000 1.158 116 G CA 0.814 45.841 45.100 -0.122 0.000 0.771 116 G HN 0.486 nan 8.290 nan 0.000 0.545 117 G N 1.010 109.731 108.800 -0.133 0.000 2.422 117 G HA2 0.064 4.021 3.960 -0.006 0.000 0.218 117 G HA3 0.064 4.021 3.960 -0.006 0.000 0.218 117 G C 2.021 176.807 174.900 -0.191 0.000 1.146 117 G CA 1.483 46.500 45.100 -0.139 0.000 0.769 117 G HN 0.633 nan 8.290 nan 0.000 0.547 118 A N 0.295 122.948 122.820 -0.279 0.000 1.902 118 A HA -0.004 4.313 4.320 -0.006 0.000 0.217 118 A C 2.523 179.976 177.584 -0.218 0.000 1.181 118 A CA 2.401 54.210 52.037 -0.380 0.000 0.623 118 A CB -0.857 17.761 19.000 -0.637 0.000 0.818 118 A HN 0.282 nan 8.150 nan 0.000 0.443 119 T N 0.136 114.602 114.554 -0.147 0.000 2.821 119 T HA -0.017 4.330 4.350 -0.006 0.000 0.267 119 T C 1.773 176.432 174.700 -0.068 0.000 1.046 119 T CA 1.296 63.340 62.100 -0.094 0.000 1.139 119 T CB -0.347 68.485 68.868 -0.060 0.000 0.871 119 T HN 0.406 nan 8.240 nan 0.000 0.454 120 I N 1.170 121.702 120.570 -0.064 0.000 2.226 120 I HA -0.182 3.985 4.170 -0.006 0.000 0.245 120 I C 2.665 178.755 176.117 -0.046 0.000 1.100 120 I CA 1.101 62.379 61.300 -0.037 0.000 1.374 120 I CB -0.543 37.439 38.000 -0.030 0.000 1.057 120 I HN 0.240 nan 8.210 nan 0.000 0.413 121 T N 0.720 115.225 114.554 -0.083 0.000 2.746 121 T HA -0.157 4.190 4.350 -0.006 0.000 0.267 121 T C 2.049 176.710 174.700 -0.066 0.000 1.039 121 T CA 1.430 63.481 62.100 -0.083 0.000 1.142 121 T CB -0.287 68.504 68.868 -0.129 0.000 0.866 121 T HN 0.481 nan 8.240 nan 0.000 0.444 122 A N 1.452 124.223 122.820 -0.082 0.000 1.902 122 A HA 0.116 4.433 4.320 -0.006 0.000 0.217 122 A C 2.644 180.211 177.584 -0.027 0.000 1.181 122 A CA 1.888 53.885 52.037 -0.067 0.000 0.623 122 A CB -1.107 17.837 19.000 -0.093 0.000 0.818 122 A HN 0.510 nan 8.150 nan 0.000 0.443 123 A N -1.083 121.729 122.820 -0.014 0.000 1.902 123 A HA -0.203 4.114 4.320 -0.006 0.000 0.217 123 A C 2.153 179.767 177.584 0.051 0.000 1.181 123 A CA 2.137 54.190 52.037 0.028 0.000 0.623 123 A CB -0.524 18.497 19.000 0.035 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 Q N -0.346 119.468 119.800 0.023 0.000 2.124 124 Q HA -0.148 4.189 4.340 -0.006 0.000 0.202 124 Q C 1.970 177.987 176.000 0.029 0.000 0.977 124 Q CA 2.156 57.974 55.803 0.024 0.000 0.850 124 Q CB -1.002 27.737 28.738 0.001 0.000 0.901 124 Q HN 0.659 nan 8.270 nan 0.000 0.429 125 C N -0.457 118.853 119.300 0.017 0.000 2.425 125 C HA -0.058 4.398 4.460 -0.006 0.000 0.277 125 C C 2.504 177.523 174.990 0.048 0.000 1.280 125 C CA 0.528 59.559 59.018 0.021 0.000 1.744 125 C CB -1.142 26.601 27.740 0.006 0.000 1.989 125 C HN 0.517 nan 8.230 nan 0.000 0.491 126 L N 0.207 121.471 121.223 0.068 0.000 2.056 126 L HA -0.103 4.234 4.340 -0.006 0.000 0.207 126 L C 2.419 179.420 176.870 0.218 0.000 1.078 126 L CA 1.430 56.342 54.840 0.119 0.000 0.749 126 L CB -0.461 41.655 42.059 0.096 0.000 0.901 126 L HN 0.332 nan 8.230 nan 0.000 0.433 127 I N -0.161 120.526 120.570 0.195 0.000 2.252 127 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 127 I C 1.664 177.808 176.117 0.044 0.000 1.102 127 I CA 1.135 62.507 61.300 0.122 0.000 1.385 127 I CB -0.320 37.709 38.000 0.049 0.000 1.064 127 I HN 0.259 nan 8.210 nan 0.000 0.414 128 D N 0.879 121.305 120.400 0.043 0.000 2.371 128 D HA -0.017 4.620 4.640 -0.006 0.000 0.221 128 D C 1.626 177.945 176.300 0.032 0.000 0.986 128 D CA 1.071 55.085 54.000 0.022 0.000 0.899 128 D CB -0.069 40.741 40.800 0.017 0.000 0.902 128 D HN 0.472 nan 8.370 nan 0.000 0.530 129 G N 1.331 110.167 108.800 0.060 0.000 2.160 129 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.251 129 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.251 129 G C 0.848 175.774 174.900 0.044 0.000 1.008 129 G CA 0.700 45.837 45.100 0.062 0.000 0.724 129 G HN 0.397 nan 8.290 nan 0.000 0.514 130 M N -0.327 119.296 119.600 0.039 0.000 2.319 130 M HA 0.194 4.671 4.480 -0.006 0.000 0.265 130 M C 1.343 177.661 176.300 0.029 0.000 1.068 130 M CA 2.005 57.322 55.300 0.029 0.000 1.118 130 M CB -0.119 32.496 32.600 0.025 0.000 1.395 130 M HN 1.003 nan 8.290 nan 0.000 0.435 131 C N -2.493 116.827 119.300 0.033 0.000 3.295 131 C HA 0.520 4.977 4.460 -0.006 0.000 0.341 131 C C 0.455 175.461 174.990 0.028 0.000 1.418 131 C CA -1.056 57.977 59.018 0.025 0.000 1.240 131 C CB 1.360 29.110 27.740 0.016 0.000 1.562 131 C HN 0.189 nan 8.230 nan 0.000 0.457 132 K N -0.004 120.404 120.400 0.013 0.000 2.370 132 K HA 0.374 4.691 4.320 -0.006 0.000 0.194 132 K C -0.074 176.515 176.600 -0.018 0.000 1.070 132 K CA 0.621 56.912 56.287 0.006 0.000 0.998 132 K CB 0.693 33.196 32.500 0.006 0.000 0.911 132 K HN 0.637 nan 8.250 nan 0.000 0.533 133 V N 1.021 120.921 119.914 -0.023 0.000 2.638 133 V HA 0.627 4.743 4.120 -0.006 0.000 0.306 133 V C -1.036 175.029 176.094 -0.049 0.000 1.052 133 V CA -1.257 61.015 62.300 -0.046 0.000 0.885 133 V CB 1.771 33.563 31.823 -0.052 0.000 0.999 133 V HN 0.115 nan 8.190 nan 0.000 0.424 134 A N 5.752 128.526 122.820 -0.077 0.000 2.356 134 A HA 0.934 5.251 4.320 -0.006 0.000 0.310 134 A C -1.023 176.461 177.584 -0.166 0.000 1.075 134 A CA -0.481 51.505 52.037 -0.085 0.000 0.746 134 A CB 1.063 20.025 19.000 -0.064 0.000 1.221 134 A HN 0.760 nan 8.150 nan 0.000 0.443 135 I N 2.196 122.648 120.570 -0.196 0.000 2.406 135 I HA 0.357 4.524 4.170 -0.006 0.000 0.290 135 I C -0.334 175.557 176.117 -0.377 0.000 0.999 135 I CA -0.590 60.472 61.300 -0.396 0.000 1.124 135 I CB 2.089 39.808 38.000 -0.469 0.000 1.289 135 I HN 0.636 nan 8.210 nan 0.000 0.441 136 N N 5.468 123.924 118.700 -0.407 0.000 2.716 136 N HA 0.223 4.960 4.740 -0.006 0.000 0.253 136 N C -0.016 175.390 175.510 -0.174 0.000 1.170 136 N CA -0.600 52.321 53.050 -0.215 0.000 0.807 136 N CB 0.469 38.883 38.487 -0.122 0.000 1.183 136 N HN 0.581 nan 8.380 nan 0.000 0.524 137 W N 1.464 122.703 121.300 -0.103 0.000 2.421 137 W HA -0.035 4.622 4.660 -0.006 0.000 0.270 137 W C 1.478 177.888 176.519 -0.181 0.000 1.233 137 W CA 0.142 57.316 57.345 -0.285 0.000 1.226 137 W CB 0.401 29.788 29.460 -0.122 0.000 1.121 137 W HN 0.412 nan 8.180 nan 0.000 0.579 138 S N -0.484 115.343 115.700 0.212 0.000 2.593 138 S HA 0.155 4.622 4.470 -0.006 0.000 0.217 138 S C 1.087 175.789 174.600 0.171 0.000 0.966 138 S CA 0.258 58.572 58.200 0.189 0.000 0.914 138 S CB -0.240 62.962 63.200 0.004 0.000 0.776 138 S HN 0.227 nan 8.310 nan 0.000 0.523 139 G N -0.053 108.809 108.800 0.103 0.000 2.543 139 G HA2 0.497 4.453 3.960 -0.006 0.000 0.267 139 G HA3 0.497 4.453 3.960 -0.006 0.000 0.267 139 G C 0.663 175.668 174.900 0.174 0.000 1.406 139 G CA -0.108 45.014 45.100 0.037 0.000 1.048 139 G HN 0.658 nan 8.290 nan 0.000 0.548 140 G N -2.646 106.263 108.800 0.181 0.000 2.131 140 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.201 140 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.201 140 G C -0.026 175.090 174.900 0.361 0.000 1.000 140 G CA 0.112 45.352 45.100 0.233 0.000 0.680 140 G HN 0.488 nan 8.290 nan 0.000 0.514 141 W N 2.552 123.934 121.300 0.137 0.000 1.564 141 W HA 0.398 5.055 4.660 -0.006 0.000 0.480 141 W C 1.615 178.279 176.519 0.242 0.000 0.699 141 W CA -0.252 57.214 57.345 0.203 0.000 1.985 141 W CB -1.491 28.114 29.460 0.242 0.000 1.738 141 W HN 0.678 nan 8.180 nan 0.000 0.218 142 H N -2.019 117.156 119.070 0.175 0.000 2.559 142 H HA -0.049 4.503 4.556 -0.005 0.000 0.273 142 H C 1.154 176.471 175.328 -0.019 0.000 1.000 142 H CA 0.909 56.983 56.048 0.043 0.000 1.195 142 H CB 0.193 29.980 29.762 0.041 0.000 1.368 142 H HN 0.229 nan 8.280 nan 0.000 0.592 143 H N 1.148 120.365 119.070 0.245 0.000 2.525 143 H HA 0.330 4.883 4.556 -0.005 0.000 0.275 143 H C 1.164 176.568 175.328 0.128 0.000 0.984 143 H CA 0.447 56.536 56.048 0.069 0.000 1.264 143 H CB -0.026 29.791 29.762 0.093 0.000 1.432 143 H HN 0.481 nan 8.280 nan 0.000 0.549 144 A N 2.468 125.492 122.820 0.339 0.000 2.498 144 A HA 0.190 4.507 4.320 -0.006 0.000 0.239 144 A C 0.535 178.328 177.584 0.348 0.000 1.068 144 A CA -0.013 52.224 52.037 0.333 0.000 0.766 144 A CB 0.491 19.770 19.000 0.465 0.000 1.003 144 A HN 0.065 nan 8.150 nan 0.000 0.497 145 K N 1.183 121.708 120.400 0.208 0.000 2.211 145 K HA 0.231 4.548 4.320 -0.006 0.000 0.237 145 K C 1.177 177.699 176.600 -0.130 0.000 1.002 145 K CA -0.468 55.893 56.287 0.124 0.000 0.885 145 K CB 1.123 33.633 32.500 0.016 0.000 1.136 145 K HN 0.786 nan 8.250 nan 0.000 0.448 146 K N 0.129 120.210 120.400 -0.532 0.000 2.103 146 K HA -0.183 4.133 4.320 -0.006 0.000 0.207 146 K C 0.243 176.627 176.600 -0.360 0.000 1.048 146 K CA 2.177 57.877 56.287 -0.978 0.000 0.930 146 K CB -0.071 31.917 32.500 -0.853 0.000 0.716 146 K HN 0.555 nan 8.250 nan 0.000 0.444 147 D N -0.188 120.049 120.400 -0.271 0.000 2.673 147 D HA 0.141 4.778 4.640 -0.006 0.000 0.278 147 D C -0.865 175.296 176.300 -0.232 0.000 1.393 147 D CA -0.441 53.453 54.000 -0.176 0.000 0.805 147 D CB 0.260 41.097 40.800 0.062 0.000 1.110 147 D HN 0.443 nan 8.370 nan 0.000 0.476 148 E N 0.221 120.121 120.200 -0.501 0.000 2.347 148 E HA 0.543 4.890 4.350 -0.006 0.000 0.285 148 E C -1.460 175.016 176.600 -0.206 0.000 0.925 148 E CA -0.813 55.446 56.400 -0.235 0.000 0.779 148 E CB 1.874 31.549 29.700 -0.041 0.000 1.233 148 E HN 0.103 nan 8.360 nan 0.000 0.414 149 A N 2.574 125.400 122.820 0.010 0.000 2.351 149 A HA 0.658 4.975 4.320 -0.006 0.000 0.257 149 A C -0.285 177.314 177.584 0.025 0.000 1.087 149 A CA 0.082 52.165 52.037 0.078 0.000 0.798 149 A CB 1.300 20.389 19.000 0.149 0.000 1.033 149 A HN 0.407 nan 8.150 nan 0.000 0.488 150 S N -0.054 115.650 115.700 0.006 0.000 2.542 150 S HA 0.512 4.979 4.470 -0.006 0.000 0.276 150 S C 0.101 174.695 174.600 -0.011 0.000 1.148 150 S CA 0.566 58.788 58.200 0.037 0.000 0.886 150 S CB 0.727 63.996 63.200 0.114 0.000 1.109 150 S HN 2.662 nan 8.310 nan 0.000 0.458 151 G N 3.226 111.899 108.800 -0.212 0.000 2.393 151 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.299 151 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.299 151 G C 0.570 175.200 174.900 -0.450 0.000 0.990 151 G CA 0.697 45.380 45.100 -0.695 0.000 1.118 151 G HN 1.551 nan 8.290 nan 0.000 0.513 152 F N -4.475 115.258 119.950 -0.361 0.000 2.748 152 F HA -0.317 4.206 4.527 -0.006 0.000 0.370 152 F C 1.296 176.762 175.800 -0.557 0.000 0.620 152 F CA 0.224 57.983 58.000 -0.402 0.000 1.233 152 F CB -1.964 36.862 39.000 -0.291 0.000 1.708 152 F HN 0.542 nan 8.300 nan 0.000 0.298 153 C N 1.053 120.214 119.300 -0.231 0.000 2.255 153 C HA 0.399 4.856 4.460 -0.006 0.000 0.326 153 C C 1.111 176.140 174.990 0.065 0.000 1.258 153 C CA -0.365 58.594 59.018 -0.099 0.000 1.676 153 C CB -0.337 27.541 27.740 0.229 0.000 2.314 153 C HN 0.295 nan 8.230 nan 0.000 0.509 154 Y N 1.565 122.119 120.300 0.423 0.000 2.478 154 Y HA 0.437 4.983 4.550 -0.006 0.000 0.261 154 Y C 0.455 176.637 175.900 0.470 0.000 1.127 154 Y CA -0.069 58.313 58.100 0.470 0.000 1.288 154 Y CB 0.097 38.821 38.460 0.441 0.000 1.084 154 Y HN 0.545 nan 8.280 nan 0.000 0.530 155 L N 0.012 121.671 121.223 0.728 0.000 2.472 155 L HA 0.424 4.761 4.340 -0.006 0.000 0.260 155 L C -1.203 176.053 176.870 0.643 0.000 0.963 155 L CA -0.650 54.475 54.840 0.476 0.000 0.829 155 L CB 1.723 43.953 42.059 0.286 0.000 1.348 155 L HN -0.161 nan 8.230 nan 0.000 0.408 156 N N 2.867 122.047 118.700 0.800 0.000 2.767 156 N HA 0.087 4.824 4.740 -0.006 0.000 0.238 156 N C 0.298 175.973 175.510 0.275 0.000 1.083 156 N CA 0.001 53.341 53.050 0.484 0.000 0.964 156 N CB 0.639 39.342 38.487 0.359 0.000 1.252 156 N HN 0.802 nan 8.380 nan 0.000 0.512 157 D N 2.226 122.741 120.400 0.190 0.000 2.178 157 D HA -0.175 4.461 4.640 -0.006 0.000 0.201 157 D C 1.301 177.630 176.300 0.048 0.000 0.980 157 D CA 0.652 54.690 54.000 0.063 0.000 0.842 157 D CB -0.059 40.704 40.800 -0.062 0.000 0.948 157 D HN 0.384 nan 8.370 nan 0.000 0.472 158 A N 1.165 124.026 122.820 0.070 0.000 1.902 158 A HA -0.081 4.236 4.320 -0.006 0.000 0.217 158 A C 2.677 180.238 177.584 -0.038 0.000 1.181 158 A CA 1.604 53.665 52.037 0.040 0.000 0.623 158 A CB -0.876 18.157 19.000 0.056 0.000 0.818 158 A HN 0.195 nan 8.150 nan 0.000 0.443 159 V N 0.253 120.093 119.914 -0.125 0.000 2.343 159 V HA -0.258 3.858 4.120 -0.006 0.000 0.247 159 V C 2.568 178.617 176.094 -0.075 0.000 1.051 159 V CA 1.922 64.099 62.300 -0.204 0.000 1.036 159 V CB -0.784 30.507 31.823 -0.886 0.000 0.654 159 V HN 0.573 nan 8.190 nan 0.000 0.451 160 L N 0.337 121.538 121.223 -0.036 0.000 2.042 160 L HA -0.124 4.213 4.340 -0.006 0.000 0.210 160 L C 2.638 179.534 176.870 0.042 0.000 1.076 160 L CA 1.846 56.708 54.840 0.037 0.000 0.749 160 L CB -1.208 40.894 42.059 0.072 0.000 0.893 160 L HN 0.481 nan 8.230 nan 0.000 0.432 161 G N 0.210 109.028 108.800 0.030 0.000 2.402 161 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.216 161 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.216 161 G C 1.600 176.528 174.900 0.047 0.000 1.162 161 G CA 0.549 45.668 45.100 0.032 0.000 0.777 161 G HN 0.265 nan 8.290 nan 0.000 0.539 162 I N 0.438 121.034 120.570 0.043 0.000 2.226 162 I HA -0.148 4.019 4.170 -0.006 0.000 0.245 162 I C 2.687 178.835 176.117 0.052 0.000 1.100 162 I CA 0.725 62.033 61.300 0.013 0.000 1.374 162 I CB -0.176 37.769 38.000 -0.092 0.000 1.057 162 I HN 0.127 nan 8.210 nan 0.000 0.413 163 L N 0.061 121.355 121.223 0.118 0.000 2.083 163 L HA -0.210 4.127 4.340 -0.006 0.000 0.209 163 L C 2.730 179.655 176.870 0.092 0.000 1.083 163 L CA 1.024 55.943 54.840 0.133 0.000 0.752 163 L CB -0.538 41.606 42.059 0.143 0.000 0.899 163 L HN 0.209 nan 8.230 nan 0.000 0.433 164 R N 0.924 121.471 120.500 0.078 0.000 2.075 164 R HA -0.110 4.227 4.340 -0.006 0.000 0.232 164 R C 2.110 178.462 176.300 0.087 0.000 1.126 164 R CA 1.548 57.689 56.100 0.067 0.000 0.963 164 R CB -0.724 29.608 30.300 0.053 0.000 0.858 164 R HN 0.248 nan 8.270 nan 0.000 0.435 165 L N 0.315 121.609 121.223 0.119 0.000 2.131 165 L HA -0.103 4.234 4.340 -0.006 0.000 0.210 165 L C 2.297 179.297 176.870 0.217 0.000 1.092 165 L CA 0.987 55.961 54.840 0.223 0.000 0.759 165 L CB -0.393 41.793 42.059 0.211 0.000 0.903 165 L HN 0.144 nan 8.230 nan 0.000 0.435 166 R N 0.346 120.920 120.500 0.124 0.000 2.303 166 R HA -0.114 4.223 4.340 -0.006 0.000 0.225 166 R C 2.137 178.461 176.300 0.039 0.000 1.114 166 R CA 0.827 56.980 56.100 0.087 0.000 1.007 166 R CB -0.378 29.964 30.300 0.070 0.000 0.861 166 R HN 0.467 nan 8.270 nan 0.000 0.471 167 R N -0.101 120.412 120.500 0.022 0.000 2.148 167 R HA -0.099 4.237 4.340 -0.006 0.000 0.223 167 R C 1.925 178.161 176.300 -0.107 0.000 1.088 167 R CA 1.166 57.250 56.100 -0.027 0.000 0.985 167 R CB 0.048 30.337 30.300 -0.019 0.000 0.880 167 R HN -0.046 nan 8.270 nan 0.000 0.451 168 K N -0.431 119.851 120.400 -0.197 0.000 2.367 168 K HA 0.126 4.442 4.320 -0.006 0.000 0.198 168 K C -0.432 175.782 176.600 -0.644 0.000 1.132 168 K CA 0.455 56.437 56.287 -0.508 0.000 0.941 168 K CB 0.564 32.564 32.500 -0.834 0.000 1.052 168 K HN -0.146 nan 8.250 nan 0.000 0.507 169 F N 1.595 121.539 119.950 -0.010 0.000 2.427 169 F HA 0.301 4.824 4.527 -0.007 0.000 0.346 169 F C 1.198 176.980 175.800 -0.030 0.000 1.120 169 F CA -0.867 57.121 58.000 -0.020 0.000 1.033 169 F CB 1.783 40.778 39.000 -0.009 0.000 1.126 169 F HN -0.013 nan 8.300 nan 0.000 0.462 170 E N 2.266 122.521 120.200 0.093 0.000 2.077 170 E HA -0.060 4.287 4.350 -0.006 0.000 0.193 170 E C 0.054 176.658 176.600 0.006 0.000 0.989 170 E CA 1.426 57.838 56.400 0.020 0.000 0.800 170 E CB 0.275 29.959 29.700 -0.027 0.000 0.746 170 E HN 0.508 nan 8.360 nan 0.000 0.452 171 R N 0.147 120.636 120.500 -0.019 0.000 2.513 171 R HA 0.387 4.724 4.340 -0.006 0.000 0.301 171 R C -0.909 175.434 176.300 0.071 0.000 0.968 171 R CA -0.749 55.312 56.100 -0.067 0.000 0.872 171 R CB 1.678 31.664 30.300 -0.523 0.000 1.177 171 R HN 0.048 nan 8.270 nan 0.000 0.444 172 I N 4.123 124.821 120.570 0.212 0.000 2.433 172 I HA 0.310 4.476 4.170 -0.006 0.000 0.292 172 I C -0.509 175.792 176.117 0.307 0.000 1.001 172 I CA -1.044 60.363 61.300 0.178 0.000 1.119 172 I CB 1.550 39.569 38.000 0.032 0.000 1.289 172 I HN 0.431 nan 8.210 nan 0.000 0.438 173 L N 7.862 129.252 121.223 0.279 0.000 2.296 173 L HA 0.442 4.779 4.340 -0.006 0.000 0.286 173 L C -1.261 175.725 176.870 0.194 0.000 1.023 173 L CA -0.350 54.627 54.840 0.228 0.000 0.812 173 L CB 1.170 43.399 42.059 0.283 0.000 1.223 173 L HN 0.456 nan 8.230 nan 0.000 0.421 174 Y N 5.271 125.590 120.300 0.033 0.000 2.331 174 Y HA 0.689 5.236 4.550 -0.005 0.000 0.338 174 Y C -1.186 174.774 175.900 0.100 0.000 0.976 174 Y CA -0.763 57.369 58.100 0.054 0.000 1.137 174 Y CB 1.408 39.885 38.460 0.028 0.000 1.172 174 Y HN 0.401 nan 8.280 nan 0.000 0.478 175 V N 6.488 126.143 119.914 -0.431 0.000 2.448 175 V HA 0.292 4.408 4.120 -0.006 0.000 0.295 175 V C -0.973 174.829 176.094 -0.488 0.000 1.025 175 V CA -0.843 61.288 62.300 -0.282 0.000 0.859 175 V CB 1.644 33.446 31.823 -0.035 0.000 0.988 175 V HN 0.740 nan 8.190 nan 0.000 0.431 176 D N 4.541 124.783 120.400 -0.263 0.000 2.462 176 D HA 0.373 5.009 4.640 -0.006 0.000 0.245 176 D C 0.247 176.654 176.300 0.179 0.000 1.122 176 D CA -0.307 53.648 54.000 -0.075 0.000 0.864 176 D CB 1.768 42.650 40.800 0.137 0.000 1.098 176 D HN 0.458 nan 8.370 nan 0.000 0.541 177 L N 2.325 123.669 121.223 0.201 0.000 2.653 177 L HA 0.176 4.513 4.340 -0.006 0.000 0.231 177 L C 1.224 178.303 176.870 0.347 0.000 1.153 177 L CA -0.286 54.749 54.840 0.326 0.000 0.933 177 L CB 0.000 42.253 42.059 0.323 0.000 1.175 177 L HN 0.341 nan 8.230 nan 0.000 0.473 178 D N 0.846 121.439 120.400 0.323 0.000 2.378 178 D HA -0.077 4.559 4.640 -0.006 0.000 0.238 178 D C 1.074 177.596 176.300 0.369 0.000 1.180 178 D CA -0.110 54.090 54.000 0.334 0.000 0.895 178 D CB 1.714 42.707 40.800 0.322 0.000 1.192 178 D HN -0.017 nan 8.370 nan 0.000 0.438 179 L N 3.143 124.521 121.223 0.257 0.000 2.131 179 L HA -0.110 4.227 4.340 -0.006 0.000 0.210 179 L C 0.367 177.294 176.870 0.095 0.000 1.092 179 L CA 1.694 56.516 54.840 -0.030 0.000 0.759 179 L CB -0.502 41.427 42.059 -0.218 0.000 0.903 179 L HN 0.397 nan 8.230 nan 0.000 0.435 180 H N -1.321 118.049 119.070 0.500 0.000 2.482 180 H HA 0.241 4.793 4.556 -0.006 0.000 0.344 180 H C -0.262 175.360 175.328 0.491 0.000 1.151 180 H CA -0.412 55.974 56.048 0.562 0.000 1.300 180 H CB 0.345 30.468 29.762 0.602 0.000 1.494 180 H HN 0.157 nan 8.280 nan 0.000 0.542 181 H N 1.363 120.580 119.070 0.245 0.000 2.964 181 H HA 0.013 4.565 4.556 -0.006 0.000 0.328 181 H C 0.456 175.765 175.328 -0.032 0.000 1.030 181 H CA -0.279 55.671 56.048 -0.163 0.000 1.445 181 H CB 0.513 29.987 29.762 -0.479 0.000 1.449 181 H HN 0.941 nan 8.280 nan 0.000 0.581 182 G N 4.743 113.425 108.800 -0.197 0.000 3.213 182 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.263 182 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.263 182 G C 0.933 175.529 174.900 -0.506 0.000 0.829 182 G CA -0.048 44.917 45.100 -0.226 0.000 1.983 182 G HN 0.832 nan 8.290 nan 0.000 0.616 183 D N 1.024 120.997 120.400 -0.711 0.000 2.144 183 D HA -0.119 4.518 4.640 -0.006 0.000 0.200 183 D C 2.185 178.380 176.300 -0.175 0.000 0.978 183 D CA 1.193 54.882 54.000 -0.519 0.000 0.833 183 D CB -0.716 39.921 40.800 -0.271 0.000 0.961 183 D HN 0.270 nan 8.370 nan 0.000 0.470 184 G N 0.709 109.459 108.800 -0.084 0.000 2.418 184 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.217 184 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.217 184 G C 1.875 176.736 174.900 -0.064 0.000 1.158 184 G CA 1.313 46.421 45.100 0.012 0.000 0.771 184 G HN 0.316 nan 8.290 nan 0.000 0.545 185 V N 0.666 120.503 119.914 -0.128 0.000 2.379 185 V HA -0.129 3.988 4.120 -0.006 0.000 0.245 185 V C 2.537 178.589 176.094 -0.070 0.000 1.044 185 V CA 2.105 64.273 62.300 -0.220 0.000 1.036 185 V CB -0.382 31.110 31.823 -0.551 0.000 0.664 185 V HN 0.570 nan 8.190 nan 0.000 0.453 186 E N 0.353 120.535 120.200 -0.030 0.000 2.058 186 E HA -0.292 4.054 4.350 -0.006 0.000 0.194 186 E C 1.848 178.463 176.600 0.026 0.000 0.997 186 E CA 1.787 58.220 56.400 0.054 0.000 0.801 186 E CB -0.110 29.628 29.700 0.063 0.000 0.746 186 E HN 0.590 nan 8.360 nan 0.000 0.450 187 D N 0.296 120.687 120.400 -0.015 0.000 2.117 187 D HA -0.147 4.490 4.640 -0.006 0.000 0.197 187 D C 1.839 178.125 176.300 -0.024 0.000 0.987 187 D CA 1.365 55.364 54.000 -0.001 0.000 0.829 187 D CB -0.419 40.397 40.800 0.026 0.000 0.961 187 D HN 0.323 nan 8.370 nan 0.000 0.460 188 A N -0.141 122.587 122.820 -0.153 0.000 1.978 188 A HA -0.141 4.176 4.320 -0.006 0.000 0.220 188 A C 1.491 178.706 177.584 -0.615 0.000 1.170 188 A CA 1.050 52.832 52.037 -0.424 0.000 0.636 188 A CB -0.636 17.728 19.000 -1.060 0.000 0.810 188 A HN 0.262 nan 8.150 nan 0.000 0.448 189 F N -1.434 118.511 119.950 -0.008 0.000 2.668 189 F HA 0.226 4.751 4.527 -0.003 0.000 0.301 189 F C 2.056 177.865 175.800 0.015 0.000 1.106 189 F CA 0.299 58.308 58.000 0.015 0.000 1.289 189 F CB 0.198 39.186 39.000 -0.019 0.000 1.006 189 F HN 0.143 nan 8.300 nan 0.000 0.535 190 S N 0.293 116.036 115.700 0.072 0.000 2.387 190 S HA -0.211 4.256 4.470 -0.006 0.000 0.230 190 S C 1.509 175.957 174.600 -0.253 0.000 1.035 190 S CA 1.751 59.877 58.200 -0.123 0.000 1.014 190 S CB -0.304 62.719 63.200 -0.294 0.000 0.836 190 S HN 0.394 nan 8.310 nan 0.000 0.466 191 F N 0.879 120.865 119.950 0.060 0.000 2.693 191 F HA 0.361 4.884 4.527 -0.006 0.000 0.303 191 F C 0.971 176.790 175.800 0.031 0.000 1.097 191 F CA -0.002 58.021 58.000 0.038 0.000 1.330 191 F CB 0.371 39.385 39.000 0.023 0.000 1.067 191 F HN 0.079 nan 8.300 nan 0.000 0.565 192 T N -1.299 113.360 114.554 0.174 0.000 2.924 192 T HA 0.349 4.696 4.350 -0.006 0.000 0.291 192 T C 0.823 175.481 174.700 -0.070 0.000 1.045 192 T CA -0.284 61.868 62.100 0.087 0.000 1.015 192 T CB 1.408 70.376 68.868 0.167 0.000 1.103 192 T HN 0.016 nan 8.240 nan 0.000 0.496 193 S N 2.013 117.557 115.700 -0.259 0.000 2.554 193 S HA 0.249 4.716 4.470 -0.006 0.000 0.226 193 S C 1.221 175.750 174.600 -0.119 0.000 0.980 193 S CA -0.494 57.279 58.200 -0.711 0.000 0.939 193 S CB 0.052 62.565 63.200 -1.146 0.000 0.832 193 S HN 0.553 nan 8.310 nan 0.000 0.486 194 K N 1.217 121.628 120.400 0.019 0.000 2.365 194 K HA 0.301 4.618 4.320 -0.006 0.000 0.197 194 K C -0.012 176.710 176.600 0.202 0.000 1.042 194 K CA 0.324 56.676 56.287 0.108 0.000 0.987 194 K CB 0.235 32.768 32.500 0.055 0.000 0.779 194 K HN 0.341 nan 8.250 nan 0.000 0.484 195 V N 1.978 121.962 119.914 0.117 0.000 2.525 195 V HA 0.340 4.456 4.120 -0.006 0.000 0.299 195 V C -0.677 175.389 176.094 -0.046 0.000 1.034 195 V CA -0.725 61.556 62.300 -0.032 0.000 0.863 195 V CB 2.005 33.462 31.823 -0.609 0.000 0.999 195 V HN 0.094 nan 8.190 nan 0.000 0.423 196 M N 5.056 124.504 119.600 -0.254 0.000 2.238 196 M HA 0.633 5.109 4.480 -0.006 0.000 0.350 196 M C -0.086 176.145 176.300 -0.115 0.000 1.138 196 M CA -0.121 54.946 55.300 -0.388 0.000 1.040 196 M CB 1.702 33.614 32.600 -1.146 0.000 1.639 196 M HN 0.823 nan 8.290 nan 0.000 0.451 197 T N 2.094 116.665 114.554 0.028 0.000 2.823 197 T HA 0.712 5.059 4.350 -0.006 0.000 0.279 197 T C -0.762 174.031 174.700 0.156 0.000 0.998 197 T CA -0.797 61.425 62.100 0.204 0.000 0.994 197 T CB 1.422 70.460 68.868 0.283 0.000 0.960 197 T HN 0.457 nan 8.240 nan 0.000 0.448 198 V N 2.573 122.589 119.914 0.170 0.000 2.443 198 V HA 0.702 4.818 4.120 -0.006 0.000 0.293 198 V C -0.188 176.010 176.094 0.174 0.000 1.021 198 V CA -0.715 61.662 62.300 0.129 0.000 0.848 198 V CB 1.590 33.460 31.823 0.077 0.000 0.998 198 V HN 1.090 nan 8.190 nan 0.000 0.424 199 S N 5.153 121.009 115.700 0.260 0.000 2.532 199 S HA 0.830 5.297 4.470 -0.006 0.000 0.299 199 S C -1.264 173.525 174.600 0.314 0.000 1.105 199 S CA -0.440 57.993 58.200 0.389 0.000 1.018 199 S CB 1.218 64.795 63.200 0.627 0.000 1.021 199 S HN 0.474 nan 8.310 nan 0.000 0.483 200 L N 7.046 128.420 121.223 0.251 0.000 2.313 200 L HA 0.688 5.024 4.340 -0.006 0.000 0.283 200 L C 0.116 177.130 176.870 0.241 0.000 1.013 200 L CA -0.086 54.779 54.840 0.041 0.000 0.816 200 L CB 1.401 43.464 42.059 0.006 0.000 1.236 200 L HN 0.830 nan 8.230 nan 0.000 0.419 201 H N 1.217 120.495 119.070 0.348 0.000 2.967 201 H HA 0.321 4.873 4.556 -0.006 0.000 0.318 201 H C -1.336 174.229 175.328 0.396 0.000 1.375 201 H CA -1.183 55.096 56.048 0.385 0.000 1.132 201 H CB 1.438 31.427 29.762 0.379 0.000 1.848 201 H HN 0.401 nan 8.280 nan 0.000 0.524 202 K N 0.966 121.553 120.400 0.312 0.000 2.298 202 K HA 0.310 4.627 4.320 -0.006 0.000 0.280 202 K C -1.538 175.267 176.600 0.342 0.000 1.032 202 K CA -0.355 56.004 56.287 0.120 0.000 0.958 202 K CB 0.487 32.577 32.500 -0.683 0.000 0.978 202 K HN 0.444 nan 8.250 nan 0.000 0.472 203 F N 3.726 123.759 119.950 0.140 0.000 2.577 203 F HA 0.342 4.866 4.527 -0.006 0.000 0.344 203 F C -1.086 174.764 175.800 0.084 0.000 1.145 203 F CA -0.206 57.901 58.000 0.179 0.000 0.996 203 F CB 1.538 40.641 39.000 0.172 0.000 1.248 203 F HN 0.533 nan 8.300 nan 0.000 0.447 204 S N 5.710 121.242 115.700 -0.281 0.000 2.570 204 S HA 0.630 5.097 4.470 -0.006 0.000 0.270 204 S C -2.979 171.494 174.600 -0.212 0.000 1.149 204 S CA -1.405 56.671 58.200 -0.206 0.000 0.837 204 S CB 1.817 64.963 63.200 -0.091 0.000 1.124 204 S HN 0.346 nan 8.310 nan 0.000 0.465 205 P HA 0.298 nan 4.420 nan 0.000 0.263 205 P C 0.720 178.002 177.300 -0.031 0.000 1.195 205 P CA 1.291 64.324 63.100 -0.113 0.000 0.762 205 P CB 0.304 31.963 31.700 -0.069 0.000 0.799 206 G N 2.160 110.940 108.800 -0.033 0.000 2.179 206 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.260 206 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.260 206 G C -0.088 174.854 174.900 0.071 0.000 0.977 206 G CA -0.475 44.633 45.100 0.012 0.000 0.641 206 G HN 0.515 nan 8.290 nan 0.000 0.533 207 F N 1.466 121.378 119.950 -0.062 0.000 2.410 207 F HA 0.695 5.218 4.527 -0.006 0.000 0.349 207 F C 0.514 176.343 175.800 0.049 0.000 1.117 207 F CA -2.071 55.934 58.000 0.007 0.000 1.104 207 F CB 0.390 39.378 39.000 -0.021 0.000 1.122 207 F HN 0.116 nan 8.300 nan 0.000 0.483 208 F N 9.043 128.614 119.950 -0.632 0.000 2.607 208 F HA 0.198 4.722 4.527 -0.006 0.000 0.374 208 F C -1.391 174.279 175.800 -0.216 0.000 1.104 208 F CA -1.292 56.452 58.000 -0.427 0.000 1.296 208 F CB 0.764 39.452 39.000 -0.520 0.000 1.085 208 F HN 0.411 nan 8.300 nan 0.000 0.584 209 P HA 0.195 nan 4.420 nan 0.000 0.261 209 P C 0.652 177.633 177.300 -0.531 0.000 1.268 209 P CA 1.138 63.432 63.100 -1.343 0.000 0.833 209 P CB 0.671 31.544 31.700 -1.378 0.000 1.231 210 G N -0.086 108.578 108.800 -0.227 0.000 2.194 210 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.236 210 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.236 210 G C 0.362 175.283 174.900 0.035 0.000 0.987 210 G CA 0.361 45.384 45.100 -0.129 0.000 0.635 210 G HN 0.576 nan 8.290 nan 0.000 0.520 211 T N -2.348 112.256 114.554 0.083 0.000 2.937 211 T HA 0.703 5.049 4.350 -0.006 0.000 0.283 211 T C 1.288 175.895 174.700 -0.155 0.000 1.012 211 T CA 0.382 62.548 62.100 0.109 0.000 0.997 211 T CB 1.851 70.797 68.868 0.129 0.000 1.136 211 T HN 2.073 nan 8.240 nan 0.000 0.551 212 G N 0.356 108.881 108.800 -0.458 0.000 2.164 212 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.212 212 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.212 212 G C -0.291 174.322 174.900 -0.479 0.000 1.031 212 G CA -0.080 44.558 45.100 -0.770 0.000 0.730 212 G HN 1.008 nan 8.290 nan 0.000 0.501 213 D N -0.725 119.249 120.400 -0.711 0.000 2.371 213 D HA 0.313 4.949 4.640 -0.006 0.000 0.242 213 D C 1.666 177.692 176.300 -0.456 0.000 1.218 213 D CA 0.182 53.564 54.000 -1.030 0.000 0.945 213 D CB 1.453 41.790 40.800 -0.771 0.000 1.137 213 D HN 0.280 nan 8.370 nan 0.000 0.464 214 V N 1.723 121.402 119.914 -0.392 0.000 2.720 214 V HA -0.197 3.920 4.120 -0.006 0.000 0.256 214 V C 1.941 178.010 176.094 -0.042 0.000 1.082 214 V CA 2.640 64.825 62.300 -0.193 0.000 1.101 214 V CB -0.534 31.150 31.823 -0.233 0.000 0.693 214 V HN 0.640 nan 8.190 nan 0.000 0.479 215 S N -0.747 114.874 115.700 -0.130 0.000 2.522 215 S HA -0.059 4.407 4.470 -0.006 0.000 0.227 215 S C 0.949 175.565 174.600 0.026 0.000 0.986 215 S CA 0.467 58.686 58.200 0.033 0.000 0.929 215 S CB -0.368 62.797 63.200 -0.059 0.000 0.769 215 S HN 0.696 nan 8.310 nan 0.000 0.529 216 D N 2.521 122.897 120.400 -0.039 0.000 2.359 216 D HA 0.178 4.815 4.640 -0.006 0.000 0.250 216 D C 0.749 177.040 176.300 -0.015 0.000 1.264 216 D CA -0.163 53.812 54.000 -0.041 0.000 0.911 216 D CB 1.138 41.897 40.800 -0.068 0.000 1.056 216 D HN 0.208 nan 8.370 nan 0.000 0.499 217 V N 1.483 121.365 119.914 -0.053 0.000 3.253 217 V HA 0.623 4.739 4.120 -0.006 0.000 0.320 217 V C 0.844 176.867 176.094 -0.119 0.000 1.442 217 V CA 0.311 62.565 62.300 -0.076 0.000 1.097 217 V CB -0.287 31.450 31.823 -0.143 0.000 1.008 217 V HN 0.729 nan 8.190 nan 0.000 0.463 218 G N 0.586 109.314 108.800 -0.121 0.000 2.655 218 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.680 218 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.680 218 G C -1.235 173.509 174.900 -0.260 0.000 1.302 218 G CA -0.334 44.667 45.100 -0.164 0.000 0.872 218 G HN 0.596 nan 8.290 nan 0.000 0.540 219 L N 0.318 121.307 121.223 -0.389 0.000 2.371 219 L HA 0.742 5.079 4.340 -0.006 0.000 0.262 219 L C 1.456 178.204 176.870 -0.203 0.000 1.006 219 L CA -0.044 54.553 54.840 -0.405 0.000 0.818 219 L CB 1.525 43.148 42.059 -0.727 0.000 1.354 219 L HN 2.466 nan 8.230 nan 0.000 0.415 220 G N 1.133 109.949 108.800 0.026 0.000 2.651 220 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.315 220 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.315 220 G C 0.672 175.637 174.900 0.109 0.000 1.258 220 G CA 0.750 45.949 45.100 0.164 0.000 1.002 220 G HN 0.733 nan 8.290 nan 0.000 0.551 221 K N 1.441 121.928 120.400 0.145 0.000 2.442 221 K HA 0.080 4.397 4.320 -0.006 0.000 0.198 221 K C 2.302 178.918 176.600 0.027 0.000 1.044 221 K CA 0.904 57.239 56.287 0.079 0.000 0.948 221 K CB -0.253 32.284 32.500 0.062 0.000 0.762 221 K HN 0.565 nan 8.250 nan 0.000 0.472 222 G N 0.935 109.763 108.800 0.046 0.000 3.189 222 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.225 222 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.225 222 G C 0.141 175.113 174.900 0.119 0.000 1.159 222 G CA -0.471 44.653 45.100 0.039 0.000 0.763 222 G HN 0.117 nan 8.290 nan 0.000 0.549 223 R N -0.155 120.365 120.500 0.033 0.000 2.484 223 R HA 0.147 4.484 4.340 -0.006 0.000 0.293 223 R C -0.062 176.202 176.300 -0.060 0.000 1.023 223 R CA 0.219 56.207 56.100 -0.186 0.000 1.037 223 R CB -0.211 29.876 30.300 -0.356 0.000 0.951 223 R HN 0.455 nan 8.270 nan 0.000 0.418 224 Y N 1.082 121.389 120.300 0.012 0.000 4.936 224 Y HA -0.322 4.224 4.550 -0.006 0.000 0.266 224 Y C -0.161 175.597 175.900 -0.237 0.000 0.909 224 Y CA 0.561 58.586 58.100 -0.126 0.000 1.828 224 Y CB -1.740 36.612 38.460 -0.180 0.000 1.283 224 Y HN 0.675 nan 8.280 nan 0.000 0.511 225 Y N 0.081 120.400 120.300 0.031 0.000 2.571 225 Y HA 0.492 5.038 4.550 -0.006 0.000 0.275 225 Y C 0.498 176.361 175.900 -0.060 0.000 1.179 225 Y CA 0.163 58.243 58.100 -0.033 0.000 1.242 225 Y CB 0.972 39.426 38.460 -0.010 0.000 1.126 225 Y HN -0.080 nan 8.280 nan 0.000 0.524 226 S N 0.145 115.874 115.700 0.049 0.000 2.557 226 S HA 0.672 5.139 4.470 -0.006 0.000 0.291 226 S C -0.917 173.708 174.600 0.042 0.000 1.116 226 S CA -0.672 57.562 58.200 0.056 0.000 0.992 226 S CB 1.922 65.156 63.200 0.057 0.000 1.028 226 S HN -0.150 nan 8.310 nan 0.000 0.484 227 V N 4.379 124.332 119.914 0.064 0.000 2.531 227 V HA 0.567 4.684 4.120 -0.006 0.000 0.301 227 V C -0.705 175.454 176.094 0.108 0.000 1.034 227 V CA -0.823 61.512 62.300 0.058 0.000 0.865 227 V CB 1.905 33.742 31.823 0.023 0.000 0.995 227 V HN 0.802 nan 8.190 nan 0.000 0.424 228 N N 2.816 121.565 118.700 0.082 0.000 2.295 228 N HA 0.542 5.279 4.740 -0.006 0.000 0.293 228 N C -1.272 174.208 175.510 -0.050 0.000 1.040 228 N CA -0.338 52.774 53.050 0.103 0.000 0.840 228 N CB 2.750 41.296 38.487 0.098 0.000 1.468 228 N HN 0.372 nan 8.380 nan 0.000 0.478 229 V N 3.744 123.554 119.914 -0.174 0.000 2.304 229 V HA 0.332 4.449 4.120 -0.006 0.000 0.278 229 V C -2.125 173.712 176.094 -0.429 0.000 1.018 229 V CA -1.556 60.591 62.300 -0.254 0.000 0.814 229 V CB 1.349 33.041 31.823 -0.218 0.000 1.021 229 V HN 0.483 nan 8.190 nan 0.000 0.440 230 P HA 0.448 nan 4.420 nan 0.000 0.282 230 P C -0.717 176.546 177.300 -0.062 0.000 1.262 230 P CA 0.035 63.024 63.100 -0.185 0.000 0.773 230 P CB 1.513 33.061 31.700 -0.253 0.000 0.879 231 I N 2.592 123.198 120.570 0.060 0.000 2.689 231 I HA 0.311 4.478 4.170 -0.006 0.000 0.299 231 I C 0.394 176.606 176.117 0.159 0.000 1.059 231 I CA -1.062 60.270 61.300 0.054 0.000 1.055 231 I CB 2.312 40.306 38.000 -0.011 0.000 1.243 231 I HN 0.173 nan 8.210 nan 0.000 0.425 232 Q N 2.305 122.141 119.800 0.060 0.000 2.180 232 Q HA 0.341 4.678 4.340 -0.006 0.000 0.241 232 Q C -1.043 175.021 176.000 0.107 0.000 0.970 232 Q CA -0.828 55.024 55.803 0.082 0.000 0.919 232 Q CB 0.919 29.674 28.738 0.030 0.000 1.222 232 Q HN 0.393 nan 8.270 nan 0.000 0.482 233 D N -0.100 120.362 120.400 0.103 0.000 2.443 233 D HA 0.201 4.837 4.640 -0.006 0.000 0.234 233 D C 1.015 177.353 176.300 0.063 0.000 1.172 233 D CA 1.743 55.822 54.000 0.131 0.000 0.878 233 D CB 0.333 41.166 40.800 0.054 0.000 1.204 233 D HN 0.742 nan 8.370 nan 0.000 0.453 234 G N 0.946 109.798 108.800 0.087 0.000 2.179 234 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.260 234 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.260 234 G C 0.518 175.381 174.900 -0.061 0.000 0.977 234 G CA 0.113 45.222 45.100 0.015 0.000 0.641 234 G HN 0.540 nan 8.290 nan 0.000 0.533 235 I N 1.240 121.693 120.570 -0.194 0.000 2.752 235 I HA 0.389 4.556 4.170 -0.006 0.000 0.287 235 I C 0.651 176.685 176.117 -0.138 0.000 1.188 235 I CA 0.625 61.779 61.300 -0.244 0.000 1.427 235 I CB 0.568 38.266 38.000 -0.504 0.000 1.365 235 I HN 0.394 nan 8.210 nan 0.000 0.585 236 Q N 4.382 124.141 119.800 -0.068 0.000 2.418 236 Q HA 0.249 4.586 4.340 -0.006 0.000 0.276 236 Q C 0.370 176.372 176.000 0.003 0.000 1.081 236 Q CA -0.857 54.925 55.803 -0.037 0.000 0.864 236 Q CB 1.164 29.887 28.738 -0.025 0.000 1.384 236 Q HN 0.589 nan 8.270 nan 0.000 0.467 237 D N 1.068 121.464 120.400 -0.007 0.000 2.126 237 D HA -0.257 4.379 4.640 -0.006 0.000 0.190 237 D C 1.469 177.832 176.300 0.105 0.000 1.001 237 D CA 1.760 55.777 54.000 0.029 0.000 0.841 237 D CB 0.097 40.889 40.800 -0.013 0.000 0.949 237 D HN 0.641 nan 8.370 nan 0.000 0.446 238 E N 0.807 121.048 120.200 0.068 0.000 2.023 238 E HA -0.231 4.116 4.350 -0.006 0.000 0.196 238 E C 2.050 178.707 176.600 0.095 0.000 1.003 238 E CA 1.400 57.853 56.400 0.088 0.000 0.809 238 E CB 0.020 29.747 29.700 0.045 0.000 0.755 238 E HN 0.095 nan 8.360 nan 0.000 0.449 239 K N -0.765 119.665 120.400 0.049 0.000 2.097 239 K HA -0.224 4.093 4.320 -0.006 0.000 0.206 239 K C 2.214 178.820 176.600 0.010 0.000 1.049 239 K CA 1.463 57.754 56.287 0.006 0.000 0.933 239 K CB -0.332 32.151 32.500 -0.027 0.000 0.717 239 K HN 0.226 nan 8.250 nan 0.000 0.442 240 Y N 0.132 120.393 120.300 -0.064 0.000 2.145 240 Y HA -0.304 4.242 4.550 -0.007 0.000 0.286 240 Y C 2.067 177.958 175.900 -0.016 0.000 1.145 240 Y CA 2.031 60.091 58.100 -0.067 0.000 1.148 240 Y CB -0.489 37.935 38.460 -0.059 0.000 0.981 240 Y HN 0.203 nan 8.280 nan 0.000 0.507 241 Y N 0.651 121.050 120.300 0.165 0.000 2.242 241 Y HA -0.267 4.279 4.550 -0.007 0.000 0.291 241 Y C 2.372 178.232 175.900 -0.065 0.000 1.137 241 Y CA 1.844 59.982 58.100 0.062 0.000 1.181 241 Y CB -0.217 38.272 38.460 0.049 0.000 0.989 241 Y HN 0.235 nan 8.280 nan 0.000 0.527 242 Q N 0.197 119.885 119.800 -0.185 0.000 2.084 242 Q HA -0.206 4.131 4.340 -0.006 0.000 0.202 242 Q C 2.251 178.056 176.000 -0.326 0.000 0.978 242 Q CA 2.150 57.786 55.803 -0.278 0.000 0.844 242 Q CB -0.181 28.485 28.738 -0.121 0.000 0.898 242 Q HN 0.580 nan 8.270 nan 0.000 0.426 243 I N -0.035 120.365 120.570 -0.283 0.000 2.142 243 I HA -0.328 3.839 4.170 -0.006 0.000 0.240 243 I C 2.695 178.610 176.117 -0.337 0.000 1.078 243 I CA 0.754 61.875 61.300 -0.297 0.000 1.343 243 I CB -0.390 37.404 38.000 -0.344 0.000 1.046 243 I HN 0.372 nan 8.210 nan 0.000 0.405 244 C N 0.952 120.017 119.300 -0.390 0.000 2.429 244 C HA -0.198 4.258 4.460 -0.006 0.000 0.277 244 C C 2.855 177.600 174.990 -0.408 0.000 1.262 244 C CA 1.635 60.460 59.018 -0.323 0.000 1.733 244 C CB -0.971 26.663 27.740 -0.177 0.000 2.010 244 C HN 0.540 nan 8.230 nan 0.000 0.483 245 E N -0.186 119.592 120.200 -0.703 0.000 2.072 245 E HA -0.186 4.160 4.350 -0.006 0.000 0.191 245 E C 2.263 178.551 176.600 -0.519 0.000 0.985 245 E CA 1.366 57.215 56.400 -0.918 0.000 0.801 245 E CB -0.287 28.691 29.700 -1.204 0.000 0.750 245 E HN 0.665 nan 8.360 nan 0.000 0.452 246 S N -0.367 115.114 115.700 -0.366 0.000 2.353 246 S HA -0.161 4.306 4.470 -0.006 0.000 0.222 246 S C 2.049 176.576 174.600 -0.121 0.000 1.035 246 S CA 1.633 59.712 58.200 -0.201 0.000 1.025 246 S CB -0.368 62.725 63.200 -0.178 0.000 0.902 246 S HN 0.236 nan 8.310 nan 0.000 0.440 247 V N 2.141 121.979 119.914 -0.128 0.000 2.295 247 V HA -0.119 3.998 4.120 -0.006 0.000 0.246 247 V C 2.468 178.584 176.094 0.036 0.000 1.049 247 V CA 1.889 64.157 62.300 -0.052 0.000 1.024 247 V CB -0.736 31.047 31.823 -0.067 0.000 0.648 247 V HN 0.491 nan 8.190 nan 0.000 0.447 248 L N -0.169 121.090 121.223 0.059 0.000 2.141 248 L HA -0.174 4.163 4.340 -0.006 0.000 0.209 248 L C 2.561 179.713 176.870 0.470 0.000 1.094 248 L CA 1.646 56.675 54.840 0.316 0.000 0.763 248 L CB -0.617 41.675 42.059 0.388 0.000 0.908 248 L HN 0.358 nan 8.230 nan 0.000 0.437 249 K N 0.829 121.410 120.400 0.301 0.000 2.026 249 K HA -0.205 4.112 4.320 -0.006 0.000 0.208 249 K C 1.873 178.626 176.600 0.256 0.000 1.048 249 K CA 1.635 58.142 56.287 0.367 0.000 0.929 249 K CB 0.056 32.680 32.500 0.207 0.000 0.713 249 K HN 0.360 nan 8.250 nan 0.000 0.439 250 E N 0.107 120.392 120.200 0.141 0.000 2.106 250 E HA -0.144 4.203 4.350 -0.006 0.000 0.192 250 E C 2.057 178.708 176.600 0.085 0.000 0.984 250 E CA 1.184 57.633 56.400 0.081 0.000 0.806 250 E CB 0.025 29.739 29.700 0.024 0.000 0.750 250 E HN 0.084 nan 8.360 nan 0.000 0.458 251 V N 0.905 120.890 119.914 0.118 0.000 2.295 251 V HA -0.280 3.837 4.120 -0.006 0.000 0.246 251 V C 2.087 178.248 176.094 0.112 0.000 1.049 251 V CA 1.884 64.247 62.300 0.104 0.000 1.024 251 V CB -0.539 31.364 31.823 0.133 0.000 0.648 251 V HN 0.295 nan 8.190 nan 0.000 0.447 252 Y N 0.580 120.864 120.300 -0.027 0.000 2.181 252 Y HA -0.287 4.261 4.550 -0.003 0.000 0.288 252 Y C 2.725 178.536 175.900 -0.149 0.000 1.146 252 Y CA 2.311 60.254 58.100 -0.262 0.000 1.164 252 Y CB -0.230 37.969 38.460 -0.434 0.000 0.982 252 Y HN 0.254 nan 8.280 nan 0.000 0.515 253 Q N -0.666 119.139 119.800 0.008 0.000 2.119 253 Q HA -0.155 4.182 4.340 -0.006 0.000 0.201 253 Q C 2.263 178.204 176.000 -0.099 0.000 0.972 253 Q CA 1.434 57.204 55.803 -0.054 0.000 0.847 253 Q CB -0.227 28.538 28.738 0.045 0.000 0.903 253 Q HN 0.594 nan 8.270 nan 0.000 0.433 254 A N -0.625 122.168 122.820 -0.045 0.000 1.903 254 A HA -0.067 4.249 4.320 -0.006 0.000 0.213 254 A C 1.587 179.181 177.584 0.017 0.000 1.185 254 A CA 0.565 52.585 52.037 -0.027 0.000 0.628 254 A CB -0.404 18.582 19.000 -0.024 0.000 0.830 254 A HN 0.502 nan 8.150 nan 0.000 0.446 255 F N 0.427 120.284 119.950 -0.156 0.000 2.530 255 F HA 0.190 4.713 4.527 -0.007 0.000 0.292 255 F C 0.802 176.495 175.800 -0.179 0.000 1.109 255 F CA 0.494 58.423 58.000 -0.118 0.000 1.450 255 F CB -0.166 38.786 39.000 -0.080 0.000 1.114 255 F HN 0.437 nan 8.300 nan 0.000 0.560 256 N N 1.608 120.076 118.700 -0.387 0.000 2.667 256 N HA -0.147 4.590 4.740 -0.006 0.000 0.263 256 N C -2.523 172.655 175.510 -0.554 0.000 1.038 256 N CA -0.002 52.698 53.050 -0.585 0.000 0.749 256 N CB -0.576 37.644 38.487 -0.445 0.000 0.892 256 N HN 0.111 nan 8.380 nan 0.000 0.546 257 P HA 0.020 nan 4.420 nan 0.000 0.269 257 P C 0.015 177.213 177.300 -0.169 0.000 1.215 257 P CA -0.040 62.918 63.100 -0.236 0.000 0.780 257 P CB 0.773 32.526 31.700 0.088 0.000 0.898 258 K N 0.036 120.380 120.400 -0.093 0.000 2.360 258 K HA 0.429 4.745 4.320 -0.006 0.000 0.196 258 K C 0.640 177.145 176.600 -0.159 0.000 1.049 258 K CA 0.105 56.381 56.287 -0.017 0.000 1.049 258 K CB 0.658 33.238 32.500 0.134 0.000 0.881 258 K HN 0.625 nan 8.250 nan 0.000 0.542 259 A N 0.198 122.907 122.820 -0.184 0.000 2.612 259 A HA 0.641 4.958 4.320 -0.006 0.000 0.293 259 A C -1.400 176.142 177.584 -0.070 0.000 1.075 259 A CA -0.599 51.231 52.037 -0.346 0.000 0.680 259 A CB 1.551 20.089 19.000 -0.771 0.000 1.279 259 A HN -0.147 nan 8.150 nan 0.000 0.411 260 V N 0.362 120.254 119.914 -0.036 0.000 2.789 260 V HA 0.657 4.774 4.120 -0.006 0.000 0.311 260 V C -0.785 175.337 176.094 0.046 0.000 1.073 260 V CA -0.626 61.725 62.300 0.084 0.000 0.921 260 V CB 1.912 33.848 31.823 0.188 0.000 1.009 260 V HN 0.807 nan 8.190 nan 0.000 0.426 261 V N 5.058 125.029 119.914 0.094 0.000 2.444 261 V HA 0.517 4.634 4.120 -0.006 0.000 0.294 261 V C -0.798 175.319 176.094 0.039 0.000 1.022 261 V CA -0.500 61.864 62.300 0.106 0.000 0.850 261 V CB 1.637 33.603 31.823 0.239 0.000 0.992 261 V HN 0.645 nan 8.190 nan 0.000 0.426 262 L N 4.807 126.022 121.223 -0.014 0.000 2.319 262 L HA 0.558 4.894 4.340 -0.006 0.000 0.281 262 L C -0.335 176.505 176.870 -0.049 0.000 1.005 262 L CA 0.138 54.937 54.840 -0.069 0.000 0.828 262 L CB 1.605 43.646 42.059 -0.029 0.000 1.227 262 L HN 0.655 nan 8.230 nan 0.000 0.415 263 Q N 5.351 125.102 119.800 -0.082 0.000 2.303 263 Q HA 0.377 4.714 4.340 -0.006 0.000 0.257 263 Q C -1.044 175.008 176.000 0.086 0.000 0.941 263 Q CA -0.259 55.557 55.803 0.022 0.000 0.931 263 Q CB 1.353 30.129 28.738 0.064 0.000 1.215 263 Q HN 0.844 nan 8.270 nan 0.000 0.437 264 L N 3.470 124.784 121.223 0.151 0.000 3.141 264 L HA 0.354 4.691 4.340 -0.006 0.000 0.263 264 L C 0.902 178.027 176.870 0.425 0.000 1.312 264 L CA -0.696 54.307 54.840 0.272 0.000 1.012 264 L CB 0.790 43.045 42.059 0.327 0.000 1.408 264 L HN 0.634 nan 8.230 nan 0.000 0.559 265 G N 0.292 109.297 108.800 0.341 0.000 2.224 265 G HA2 0.154 4.111 3.960 -0.006 0.000 0.239 265 G HA3 0.154 4.111 3.960 -0.006 0.000 0.239 265 G C 0.846 175.954 174.900 0.347 0.000 1.240 265 G CA 0.340 45.682 45.100 0.403 0.000 0.896 265 G HN 0.507 nan 8.290 nan 0.000 0.496 266 A N 1.991 124.958 122.820 0.245 0.000 2.370 266 A HA 0.220 4.537 4.320 -0.006 0.000 0.238 266 A C 1.454 179.013 177.584 -0.042 0.000 1.289 266 A CA 0.654 52.685 52.037 -0.010 0.000 0.885 266 A CB 0.021 18.770 19.000 -0.417 0.000 0.961 266 A HN 0.632 nan 8.150 nan 0.000 0.499 267 D N -0.667 119.768 120.400 0.058 0.000 2.324 267 D HA -0.084 4.553 4.640 -0.006 0.000 0.235 267 D C 1.230 177.575 176.300 0.076 0.000 1.095 267 D CA 1.155 55.223 54.000 0.114 0.000 0.871 267 D CB -0.825 40.170 40.800 0.326 0.000 0.906 267 D HN 0.376 nan 8.370 nan 0.000 0.522 268 T N -2.608 111.982 114.554 0.061 0.000 3.044 268 T HA 0.150 4.496 4.350 -0.006 0.000 0.250 268 T C 0.967 175.720 174.700 0.088 0.000 1.081 268 T CA -0.413 61.742 62.100 0.092 0.000 1.040 268 T CB 0.113 69.090 68.868 0.181 0.000 0.962 268 T HN -0.026 nan 8.240 nan 0.000 0.506 269 I N 2.871 123.451 120.570 0.016 0.000 2.588 269 I HA 0.405 4.572 4.170 -0.006 0.000 0.283 269 I C 1.151 177.259 176.117 -0.014 0.000 1.119 269 I CA -1.213 60.071 61.300 -0.026 0.000 1.419 269 I CB -0.208 37.740 38.000 -0.087 0.000 1.394 269 I HN 0.281 nan 8.210 nan 0.000 0.562 270 A N 4.677 127.486 122.820 -0.019 0.000 2.565 270 A HA 0.381 4.697 4.320 -0.006 0.000 0.237 270 A C 1.299 178.865 177.584 -0.031 0.000 1.053 270 A CA 0.747 52.775 52.037 -0.014 0.000 0.755 270 A CB -0.340 18.645 19.000 -0.026 0.000 0.980 270 A HN 1.403 nan 8.150 nan 0.000 0.506 271 G N 1.159 109.949 108.800 -0.018 0.000 2.195 271 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.224 271 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.224 271 G C 0.117 175.006 174.900 -0.017 0.000 0.990 271 G CA 0.301 45.383 45.100 -0.030 0.000 0.639 271 G HN 1.023 nan 8.290 nan 0.000 0.514 272 D N 1.473 121.877 120.400 0.005 0.000 2.382 272 D HA 0.280 4.917 4.640 -0.006 0.000 0.245 272 D C -0.515 175.826 176.300 0.070 0.000 1.120 272 D CA -1.020 53.007 54.000 0.045 0.000 0.890 272 D CB 1.705 42.551 40.800 0.078 0.000 1.201 272 D HN 0.118 nan 8.370 nan 0.000 0.433 273 P HA -0.125 nan 4.420 nan 0.000 0.225 273 P C 1.507 178.854 177.300 0.079 0.000 1.148 273 P CA 0.619 63.760 63.100 0.068 0.000 0.779 273 P CB 0.185 31.920 31.700 0.060 0.000 0.780 274 M N -1.088 118.588 119.600 0.126 0.000 2.374 274 M HA -0.058 4.419 4.480 -0.006 0.000 0.264 274 M C 1.181 177.543 176.300 0.105 0.000 1.067 274 M CA 0.500 55.887 55.300 0.145 0.000 1.103 274 M CB -1.843 30.888 32.600 0.218 0.000 1.402 274 M HN 0.019 nan 8.290 nan 0.000 0.444 275 C N 1.680 121.025 119.300 0.074 0.000 3.592 275 C HA -0.207 4.249 4.460 -0.006 0.000 0.281 275 C C 1.642 176.659 174.990 0.044 0.000 1.400 275 C CA 0.588 59.638 59.018 0.053 0.000 2.104 275 C CB -1.869 25.897 27.740 0.043 0.000 1.369 275 C HN 0.649 nan 8.230 nan 0.000 0.597 276 S N -0.921 114.798 115.700 0.031 0.000 2.942 276 S HA 0.397 4.864 4.470 -0.006 0.000 0.220 276 S C 0.522 175.251 174.600 0.215 0.000 0.945 276 S CA 0.178 58.382 58.200 0.007 0.000 0.851 276 S CB -0.048 63.007 63.200 -0.241 0.000 0.820 276 S HN 0.637 nan 8.310 nan 0.000 0.624 277 F N 1.959 121.894 119.950 -0.026 0.000 2.362 277 F HA 0.403 4.926 4.527 -0.006 0.000 0.311 277 F C 0.879 176.666 175.800 -0.022 0.000 1.161 277 F CA -0.692 57.298 58.000 -0.016 0.000 1.085 277 F CB 0.463 39.462 39.000 -0.002 0.000 1.311 277 F HN 0.146 nan 8.300 nan 0.000 0.524 278 N N 1.539 120.328 118.700 0.149 0.000 2.642 278 N HA 0.158 4.895 4.740 -0.006 0.000 0.308 278 N C -1.012 174.497 175.510 -0.001 0.000 1.914 278 N CA -0.134 52.946 53.050 0.049 0.000 0.893 278 N CB 0.144 38.642 38.487 0.019 0.000 1.322 278 N HN 0.340 nan 8.380 nan 0.000 0.490 279 M N 0.081 119.679 119.600 -0.003 0.000 2.368 279 M HA 0.402 4.879 4.480 -0.006 0.000 0.311 279 M C 0.827 177.078 176.300 -0.081 0.000 1.168 279 M CA -0.309 54.945 55.300 -0.077 0.000 1.044 279 M CB 1.028 33.541 32.600 -0.145 0.000 1.506 279 M HN 0.305 nan 8.290 nan 0.000 0.475 280 T N -2.555 111.933 114.554 -0.110 0.000 2.916 280 T HA 0.533 4.880 4.350 -0.006 0.000 0.292 280 T C -2.468 172.138 174.700 -0.155 0.000 1.064 280 T CA -1.714 60.305 62.100 -0.134 0.000 1.011 280 T CB 1.964 70.744 68.868 -0.147 0.000 1.152 280 T HN 0.265 nan 8.240 nan 0.000 0.510 281 P HA -0.036 nan 4.420 nan 0.000 0.219 281 P C 1.653 178.837 177.300 -0.194 0.000 1.146 281 P CA 0.446 63.430 63.100 -0.193 0.000 0.808 281 P CB -0.090 31.417 31.700 -0.323 0.000 0.779 282 V N -0.234 119.484 119.914 -0.327 0.000 2.343 282 V HA -0.181 3.935 4.120 -0.006 0.000 0.247 282 V C 2.564 178.637 176.094 -0.035 0.000 1.051 282 V CA 2.501 64.703 62.300 -0.162 0.000 1.036 282 V CB -1.837 29.878 31.823 -0.179 0.000 0.654 282 V HN 0.177 nan 8.190 nan 0.000 0.451 283 G N 0.298 109.059 108.800 -0.065 0.000 2.421 283 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.216 283 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.216 283 G C 1.456 176.367 174.900 0.018 0.000 1.171 283 G CA 0.856 45.938 45.100 -0.031 0.000 0.775 283 G HN 0.377 nan 8.290 nan 0.000 0.543 284 I N 2.024 122.595 120.570 0.001 0.000 2.361 284 I HA -0.077 4.090 4.170 -0.006 0.000 0.251 284 I C 2.998 179.196 176.117 0.135 0.000 1.133 284 I CA 1.216 62.561 61.300 0.074 0.000 1.413 284 I CB -1.570 36.478 38.000 0.079 0.000 1.073 284 I HN 0.232 nan 8.210 nan 0.000 0.424 285 G N 0.919 109.816 108.800 0.161 0.000 2.422 285 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.218 285 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.218 285 G C 1.833 176.762 174.900 0.048 0.000 1.146 285 G CA 0.383 45.588 45.100 0.175 0.000 0.769 285 G HN 0.347 nan 8.290 nan 0.000 0.547 286 K N -0.437 119.938 120.400 -0.043 0.000 2.097 286 K HA -0.046 4.271 4.320 -0.006 0.000 0.205 286 K C 2.610 179.182 176.600 -0.048 0.000 1.050 286 K CA 1.050 57.181 56.287 -0.259 0.000 0.938 286 K CB -0.283 31.761 32.500 -0.759 0.000 0.718 286 K HN 0.335 nan 8.250 nan 0.000 0.442 287 C N 0.671 120.071 119.300 0.167 0.000 2.429 287 C HA -0.083 4.373 4.460 -0.006 0.000 0.277 287 C C 2.518 177.599 174.990 0.152 0.000 1.262 287 C CA 0.189 59.384 59.018 0.295 0.000 1.733 287 C CB -0.718 27.206 27.740 0.307 0.000 2.010 287 C HN 0.460 nan 8.230 nan 0.000 0.483 288 L N 1.628 122.909 121.223 0.096 0.000 2.046 288 L HA -0.118 4.219 4.340 -0.006 0.000 0.208 288 L C 2.394 179.242 176.870 -0.037 0.000 1.077 288 L CA 1.919 56.778 54.840 0.032 0.000 0.747 288 L CB -0.757 41.339 42.059 0.060 0.000 0.896 288 L HN 0.256 nan 8.230 nan 0.000 0.432 289 K N -1.590 118.795 120.400 -0.024 0.000 2.057 289 K HA -0.247 4.070 4.320 -0.006 0.000 0.207 289 K C 2.162 178.692 176.600 -0.117 0.000 1.049 289 K CA 1.916 58.161 56.287 -0.069 0.000 0.931 289 K CB -0.539 31.926 32.500 -0.058 0.000 0.714 289 K HN 0.359 nan 8.250 nan 0.000 0.440 290 Y N 1.578 121.774 120.300 -0.174 0.000 2.165 290 Y HA -0.221 4.332 4.550 0.004 0.000 0.286 290 Y C 1.871 177.340 175.900 -0.719 0.000 1.155 290 Y CA 1.427 59.360 58.100 -0.279 0.000 1.164 290 Y CB -0.073 38.331 38.460 -0.094 0.000 0.978 290 Y HN -0.030 nan 8.280 nan 0.000 0.513 291 I N -0.665 119.536 120.570 -0.614 0.000 2.286 291 I HA -0.307 3.860 4.170 -0.006 0.000 0.245 291 I C 2.171 177.898 176.117 -0.650 0.000 1.104 291 I CA 1.024 61.709 61.300 -1.026 0.000 1.397 291 I CB -0.346 37.365 38.000 -0.480 0.000 1.072 291 I HN 0.218 nan 8.210 nan 0.000 0.417 292 L N 0.550 121.562 121.223 -0.351 0.000 2.191 292 L HA -0.227 4.109 4.340 -0.006 0.000 0.212 292 L C 2.517 179.271 176.870 -0.194 0.000 1.103 292 L CA 1.193 55.914 54.840 -0.198 0.000 0.769 292 L CB -0.614 41.366 42.059 -0.132 0.000 0.908 292 L HN 0.411 nan 8.230 nan 0.000 0.438 293 Q N -1.407 118.205 119.800 -0.314 0.000 2.437 293 Q HA -0.168 4.168 4.340 -0.006 0.000 0.210 293 Q C 1.543 177.468 176.000 -0.126 0.000 0.972 293 Q CA 0.943 56.606 55.803 -0.234 0.000 0.903 293 Q CB -0.438 28.130 28.738 -0.284 0.000 0.967 293 Q HN 0.388 nan 8.270 nan 0.000 0.486 294 W N 1.277 122.430 121.300 -0.245 0.000 2.595 294 W HA 0.118 4.769 4.660 -0.015 0.000 0.257 294 W C 0.163 176.630 176.519 -0.086 0.000 1.267 294 W CA 0.625 57.831 57.345 -0.231 0.000 1.300 294 W CB -0.452 28.882 29.460 -0.211 0.000 1.120 294 W HN 0.383 nan 8.180 nan 0.000 0.618 295 Q N -0.572 119.304 119.800 0.126 0.000 2.475 295 Q HA -0.216 4.121 4.340 -0.006 0.000 0.280 295 Q C -0.239 175.815 176.000 0.090 0.000 1.234 295 Q CA 0.394 56.242 55.803 0.075 0.000 0.873 295 Q CB -2.219 26.551 28.738 0.055 0.000 1.256 295 Q HN 0.238 nan 8.270 nan 0.000 0.475 296 L N -0.423 120.869 121.223 0.116 0.000 2.358 296 L HA 0.726 5.063 4.340 -0.006 0.000 0.268 296 L C 0.732 177.585 176.870 -0.027 0.000 1.032 296 L CA -0.707 54.166 54.840 0.056 0.000 0.805 296 L CB 0.976 43.095 42.059 0.099 0.000 1.253 296 L HN 0.200 nan 8.230 nan 0.000 0.452 297 A N 0.956 123.684 122.820 -0.154 0.000 2.548 297 A HA 0.376 4.692 4.320 -0.006 0.000 0.247 297 A C -0.107 177.372 177.584 -0.174 0.000 1.067 297 A CA 0.354 52.269 52.037 -0.203 0.000 0.757 297 A CB -0.422 18.293 19.000 -0.475 0.000 0.996 297 A HN 0.647 nan 8.150 nan 0.000 0.504 298 T N 3.706 118.203 114.554 -0.095 0.000 2.881 298 T HA 0.438 4.785 4.350 -0.006 0.000 0.291 298 T C -0.838 173.816 174.700 -0.077 0.000 0.990 298 T CA -0.354 61.706 62.100 -0.066 0.000 0.976 298 T CB 1.058 69.904 68.868 -0.038 0.000 0.970 298 T HN 0.583 nan 8.240 nan 0.000 0.438 299 L N 5.518 126.700 121.223 -0.068 0.000 2.265 299 L HA 0.558 4.895 4.340 -0.006 0.000 0.289 299 L C -0.892 175.914 176.870 -0.106 0.000 1.033 299 L CA -0.855 53.938 54.840 -0.080 0.000 0.814 299 L CB 0.114 42.148 42.059 -0.042 0.000 1.203 299 L HN 0.527 nan 8.230 nan 0.000 0.423 300 I N 6.758 127.208 120.570 -0.200 0.000 2.331 300 I HA 0.360 4.527 4.170 -0.006 0.000 0.292 300 I C -0.106 175.783 176.117 -0.380 0.000 0.998 300 I CA -0.321 60.794 61.300 -0.309 0.000 1.267 300 I CB 1.193 38.896 38.000 -0.496 0.000 1.386 300 I HN 0.570 nan 8.210 nan 0.000 0.476 301 L N 4.527 125.599 121.223 -0.252 0.000 2.333 301 L HA 0.693 5.030 4.340 -0.006 0.000 0.263 301 L C 0.835 177.633 176.870 -0.119 0.000 1.014 301 L CA -0.621 54.115 54.840 -0.174 0.000 0.820 301 L CB 2.112 44.162 42.059 -0.016 0.000 1.352 301 L HN 0.644 nan 8.230 nan 0.000 0.421 302 G N -0.611 108.115 108.800 -0.124 0.000 2.928 302 G HA2 0.734 4.690 3.960 -0.006 0.000 0.163 302 G HA3 0.734 4.690 3.960 -0.006 0.000 0.163 302 G C 0.019 174.981 174.900 0.104 0.000 1.573 302 G CA 0.210 45.113 45.100 -0.329 0.000 1.084 302 G HN 0.966 nan 8.290 nan 0.000 0.569 303 G N -2.105 106.902 108.800 0.345 0.000 2.534 303 G HA2 0.523 4.480 3.960 -0.006 0.000 0.142 303 G HA3 0.523 4.480 3.960 -0.006 0.000 0.142 303 G C 0.356 175.433 174.900 0.296 0.000 1.178 303 G CA 0.323 45.585 45.100 0.271 0.000 1.037 303 G HN 1.356 nan 8.290 nan 0.000 0.474 304 G N -0.993 107.917 108.800 0.184 0.000 2.716 304 G HA2 0.647 4.603 3.960 -0.006 0.000 0.251 304 G HA3 0.647 4.603 3.960 -0.006 0.000 0.251 304 G C 0.626 175.388 174.900 -0.229 0.000 1.224 304 G CA 0.717 45.820 45.100 0.005 0.000 0.891 304 G HN 2.195 nan 8.290 nan 0.000 0.561 305 G N -1.664 106.638 108.800 -0.830 0.000 2.308 305 G HA2 0.155 4.112 3.960 -0.006 0.000 0.182 305 G HA3 0.155 4.112 3.960 -0.006 0.000 0.182 305 G C -0.500 173.896 174.900 -0.841 0.000 1.488 305 G CA -0.499 44.230 45.100 -0.620 0.000 1.144 305 G HN 0.627 nan 8.290 nan 0.000 0.608 306 Y N 0.949 121.225 120.300 -0.041 0.000 2.467 306 Y HA 0.337 4.885 4.550 -0.004 0.000 0.250 306 Y C 1.308 177.160 175.900 -0.080 0.000 1.155 306 Y CA -0.505 57.572 58.100 -0.039 0.000 1.249 306 Y CB 0.966 39.437 38.460 0.019 0.000 1.146 306 Y HN 0.482 nan 8.280 nan 0.000 0.524 307 N N 1.770 120.438 118.700 -0.053 0.000 2.527 307 N HA 0.146 4.883 4.740 -0.006 0.000 0.236 307 N C 0.660 176.055 175.510 -0.192 0.000 0.999 307 N CA 0.107 53.099 53.050 -0.097 0.000 0.935 307 N CB 0.654 39.081 38.487 -0.100 0.000 1.132 307 N HN 0.312 nan 8.380 nan 0.000 0.511 308 L N 2.455 123.563 121.223 -0.192 0.000 2.012 308 L HA -0.179 4.158 4.340 -0.006 0.000 0.210 308 L C 2.346 179.040 176.870 -0.292 0.000 1.073 308 L CA 1.673 56.364 54.840 -0.248 0.000 0.748 308 L CB -0.698 41.234 42.059 -0.212 0.000 0.891 308 L HN 0.508 nan 8.230 nan 0.000 0.431 309 A N 0.309 122.928 122.820 -0.334 0.000 1.902 309 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 309 A C 2.055 179.489 177.584 -0.250 0.000 1.181 309 A CA 2.022 53.785 52.037 -0.458 0.000 0.623 309 A CB -0.603 17.921 19.000 -0.794 0.000 0.818 309 A HN 0.422 nan 8.150 nan 0.000 0.443 310 N N -0.397 118.159 118.700 -0.240 0.000 2.244 310 N HA -0.081 4.656 4.740 -0.006 0.000 0.183 310 N C 1.659 176.993 175.510 -0.293 0.000 1.016 310 N CA 1.781 54.711 53.050 -0.200 0.000 0.866 310 N CB -0.636 37.743 38.487 -0.180 0.000 0.980 310 N HN 0.489 nan 8.380 nan 0.000 0.430 311 T N 0.250 114.555 114.554 -0.414 0.000 2.821 311 T HA 0.007 4.354 4.350 -0.006 0.000 0.267 311 T C 1.896 176.152 174.700 -0.741 0.000 1.046 311 T CA 1.168 62.821 62.100 -0.745 0.000 1.139 311 T CB -0.248 68.103 68.868 -0.863 0.000 0.871 311 T HN 0.307 nan 8.240 nan 0.000 0.454 312 A N 1.851 124.441 122.820 -0.383 0.000 1.898 312 A HA -0.087 4.230 4.320 -0.006 0.000 0.216 312 A C 2.367 179.898 177.584 -0.089 0.000 1.181 312 A CA 1.256 53.194 52.037 -0.166 0.000 0.620 312 A CB -0.458 18.570 19.000 0.047 0.000 0.819 312 A HN 0.384 nan 8.150 nan 0.000 0.442 313 R N -1.142 119.343 120.500 -0.025 0.000 2.083 313 R HA -0.180 4.157 4.340 -0.006 0.000 0.237 313 R C 2.410 178.670 176.300 -0.067 0.000 1.137 313 R CA 1.535 57.637 56.100 0.004 0.000 0.951 313 R CB -0.971 29.341 30.300 0.020 0.000 0.851 313 R HN 0.672 nan 8.270 nan 0.000 0.434 314 C N -0.039 119.153 119.300 -0.179 0.000 2.442 314 C HA -0.113 4.344 4.460 -0.006 0.000 0.279 314 C C 2.321 177.308 174.990 -0.004 0.000 1.237 314 C CA 0.438 59.376 59.018 -0.133 0.000 1.722 314 C CB -1.032 26.544 27.740 -0.273 0.000 2.056 314 C HN 0.621 nan 8.230 nan 0.000 0.469 315 W N 0.809 121.888 121.300 -0.368 0.000 2.425 315 W HA 0.036 4.693 4.660 -0.005 0.000 0.277 315 W C 2.597 178.866 176.519 -0.417 0.000 1.231 315 W CA 1.382 58.268 57.345 -0.764 0.000 1.248 315 W CB -1.850 26.693 29.460 -1.530 0.000 1.117 315 W HN 0.348 nan 8.180 nan 0.000 0.568 316 T N -0.363 114.169 114.554 -0.036 0.000 2.777 316 T HA -0.243 4.103 4.350 -0.006 0.000 0.266 316 T C 1.517 176.195 174.700 -0.038 0.000 1.040 316 T CA 1.563 63.649 62.100 -0.024 0.000 1.141 316 T CB -0.688 68.144 68.868 -0.060 0.000 0.868 316 T HN 0.146 nan 8.240 nan 0.000 0.444 317 Y N 1.844 122.068 120.300 -0.127 0.000 2.181 317 Y HA -0.053 4.498 4.550 0.000 0.000 0.288 317 Y C 1.931 177.819 175.900 -0.020 0.000 1.146 317 Y CA 1.145 59.175 58.100 -0.118 0.000 1.164 317 Y CB -0.498 37.901 38.460 -0.101 0.000 0.982 317 Y HN 0.117 nan 8.280 nan 0.000 0.515 318 L N -0.846 120.429 121.223 0.087 0.000 2.141 318 L HA -0.204 4.133 4.340 -0.006 0.000 0.209 318 L C 2.259 179.205 176.870 0.127 0.000 1.094 318 L CA 1.660 56.564 54.840 0.107 0.000 0.763 318 L CB -0.885 41.381 42.059 0.346 0.000 0.908 318 L HN 0.214 nan 8.230 nan 0.000 0.437 319 T N -0.295 114.389 114.554 0.217 0.000 2.821 319 T HA -0.103 4.243 4.350 -0.006 0.000 0.267 319 T C 1.873 176.573 174.700 0.000 0.000 1.046 319 T CA 1.265 63.492 62.100 0.212 0.000 1.139 319 T CB -0.402 68.640 68.868 0.289 0.000 0.871 319 T HN 0.558 nan 8.240 nan 0.000 0.454 320 G N 1.035 109.763 108.800 -0.119 0.000 2.418 320 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.217 320 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.217 320 G C 1.695 176.464 174.900 -0.218 0.000 1.158 320 G CA 0.723 45.704 45.100 -0.197 0.000 0.771 320 G HN 0.421 nan 8.290 nan 0.000 0.545 321 V N 1.143 120.876 119.914 -0.302 0.000 2.332 321 V HA -0.177 3.940 4.120 -0.006 0.000 0.248 321 V C 2.794 178.812 176.094 -0.127 0.000 1.055 321 V CA 1.620 63.770 62.300 -0.250 0.000 1.038 321 V CB -0.371 31.294 31.823 -0.262 0.000 0.651 321 V HN 0.401 nan 8.190 nan 0.000 0.450 322 I N -0.534 119.990 120.570 -0.077 0.000 2.226 322 I HA -0.252 3.914 4.170 -0.006 0.000 0.245 322 I C 2.049 178.133 176.117 -0.054 0.000 1.100 322 I CA 1.632 62.903 61.300 -0.049 0.000 1.374 322 I CB -0.199 37.791 38.000 -0.017 0.000 1.057 322 I HN 0.255 nan 8.210 nan 0.000 0.413 323 L N 0.416 121.604 121.223 -0.059 0.000 2.599 323 L HA 0.133 4.469 4.340 -0.006 0.000 0.230 323 L C 1.357 178.190 176.870 -0.063 0.000 1.141 323 L CA 0.399 55.205 54.840 -0.055 0.000 0.877 323 L CB -0.523 41.503 42.059 -0.055 0.000 1.009 323 L HN 0.487 nan 8.230 nan 0.000 0.447 324 G N 0.709 109.462 108.800 -0.079 0.000 2.246 324 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.273 324 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.273 324 G C -0.059 174.797 174.900 -0.074 0.000 1.055 324 G CA 0.092 45.147 45.100 -0.076 0.000 0.851 324 G HN 0.204 nan 8.290 nan 0.000 0.500 325 K N 0.047 120.390 120.400 -0.094 0.000 2.259 325 K HA 0.678 4.995 4.320 -0.006 0.000 0.249 325 K C -0.097 176.445 176.600 -0.098 0.000 0.942 325 K CA -0.641 55.598 56.287 -0.079 0.000 0.816 325 K CB 1.570 34.029 32.500 -0.068 0.000 1.155 325 K HN 0.061 nan 8.250 nan 0.000 0.428 326 T N 2.608 117.127 114.554 -0.057 0.000 2.744 326 T HA 0.443 4.789 4.350 -0.006 0.000 0.291 326 T C 0.364 175.052 174.700 -0.020 0.000 0.957 326 T CA -0.599 61.479 62.100 -0.038 0.000 1.002 326 T CB 0.367 69.231 68.868 -0.007 0.000 0.919 326 T HN 0.209 nan 8.240 nan 0.000 0.468 327 L N 2.138 123.340 121.223 -0.037 0.000 2.360 327 L HA 0.504 4.840 4.340 -0.006 0.000 0.271 327 L C 1.012 177.941 176.870 0.098 0.000 1.057 327 L CA -0.926 53.900 54.840 -0.023 0.000 0.803 327 L CB 1.305 43.163 42.059 -0.336 0.000 1.207 327 L HN 0.552 nan 8.230 nan 0.000 0.445 328 S N 0.414 116.266 115.700 0.253 0.000 2.549 328 S HA -0.028 4.439 4.470 -0.006 0.000 0.283 328 S C 1.270 176.010 174.600 0.232 0.000 1.320 328 S CA 0.027 58.356 58.200 0.216 0.000 1.058 328 S CB 1.085 64.399 63.200 0.189 0.000 0.882 328 S HN 0.714 nan 8.310 nan 0.000 0.498 329 S N 3.223 119.008 115.700 0.142 0.000 2.399 329 S HA -0.068 4.398 4.470 -0.006 0.000 0.231 329 S C 0.433 175.122 174.600 0.149 0.000 1.022 329 S CA 0.908 59.181 58.200 0.123 0.000 0.983 329 S CB -0.511 62.736 63.200 0.079 0.000 0.803 329 S HN 0.859 nan 8.310 nan 0.000 0.480 330 E N 1.635 121.919 120.200 0.140 0.000 2.257 330 E HA 0.152 4.499 4.350 -0.006 0.000 0.278 330 E C -0.415 176.264 176.600 0.132 0.000 1.049 330 E CA -0.378 56.104 56.400 0.136 0.000 0.876 330 E CB 0.574 30.335 29.700 0.101 0.000 1.035 330 E HN 0.318 nan 8.360 nan 0.000 0.419 331 I N 6.290 126.956 120.570 0.159 0.000 2.662 331 I HA 0.012 4.179 4.170 -0.006 0.000 0.285 331 I C -1.642 174.538 176.117 0.105 0.000 1.161 331 I CA -1.799 59.549 61.300 0.080 0.000 1.415 331 I CB -0.447 37.569 38.000 0.028 0.000 1.385 331 I HN 0.281 nan 8.210 nan 0.000 0.552 332 P HA 0.068 nan 4.420 nan 0.000 0.275 332 P C -0.456 176.900 177.300 0.094 0.000 1.228 332 P CA -0.409 62.603 63.100 -0.146 0.000 0.786 332 P CB 0.854 32.305 31.700 -0.416 0.000 0.927 333 D N 1.980 122.328 120.400 -0.085 0.000 2.455 333 D HA 0.067 4.703 4.640 -0.006 0.000 0.241 333 D C 0.187 176.544 176.300 0.095 0.000 1.138 333 D CA 1.074 54.953 54.000 -0.202 0.000 0.877 333 D CB 0.218 40.753 40.800 -0.441 0.000 1.187 333 D HN 0.531 nan 8.370 nan 0.000 0.451 334 H N 0.612 119.684 119.070 0.003 0.000 2.876 334 H HA 0.140 4.694 4.556 -0.004 0.000 0.284 334 H C 0.497 175.859 175.328 0.057 0.000 1.445 334 H CA -0.577 55.483 56.048 0.021 0.000 1.141 334 H CB 0.230 30.016 29.762 0.041 0.000 1.816 334 H HN 0.462 nan 8.280 nan 0.000 0.511 335 E N 0.242 120.367 120.200 -0.125 0.000 2.114 335 E HA -0.174 4.173 4.350 -0.006 0.000 0.199 335 E C 0.100 176.346 176.600 -0.591 0.000 1.008 335 E CA 2.093 58.276 56.400 -0.363 0.000 0.810 335 E CB -0.120 29.332 29.700 -0.413 0.000 0.739 335 E HN 0.376 nan 8.360 nan 0.000 0.456 336 F N -0.529 119.197 119.950 -0.373 0.000 2.684 336 F HA 0.193 4.717 4.527 -0.006 0.000 0.298 336 F C 1.005 176.770 175.800 -0.058 0.000 1.120 336 F CA -0.527 57.400 58.000 -0.121 0.000 1.332 336 F CB -0.094 39.004 39.000 0.163 0.000 0.986 336 F HN 0.030 nan 8.300 nan 0.000 0.524 337 F N 1.794 121.546 119.950 -0.330 0.000 2.087 337 F HA -0.363 4.160 4.527 -0.006 0.000 0.299 337 F C 2.719 178.748 175.800 0.382 0.000 1.100 337 F CA 2.386 60.417 58.000 0.052 0.000 1.226 337 F CB -0.457 38.505 39.000 -0.063 0.000 0.983 337 F HN 0.138 nan 8.300 nan 0.000 0.479 338 T N -1.612 113.114 114.554 0.288 0.000 2.897 338 T HA -0.115 4.232 4.350 -0.006 0.000 0.271 338 T C 1.902 176.663 174.700 0.102 0.000 1.084 338 T CA 0.835 63.079 62.100 0.240 0.000 1.123 338 T CB -0.964 68.017 68.868 0.188 0.000 0.865 338 T HN 0.339 nan 8.240 nan 0.000 0.496 339 A N 0.079 122.947 122.820 0.080 0.000 2.168 339 A HA 0.188 4.504 4.320 -0.006 0.000 0.215 339 A C 1.437 178.764 177.584 -0.429 0.000 1.152 339 A CA 0.352 52.296 52.037 -0.154 0.000 0.716 339 A CB -0.779 18.113 19.000 -0.181 0.000 0.794 339 A HN 0.659 nan 8.150 nan 0.000 0.465 340 Y N -0.121 120.078 120.300 -0.168 0.000 2.468 340 Y HA 0.315 4.862 4.550 -0.005 0.000 0.268 340 Y C 1.705 177.180 175.900 -0.707 0.000 1.177 340 Y CA -0.552 57.378 58.100 -0.284 0.000 1.265 340 Y CB -0.320 38.054 38.460 -0.142 0.000 1.103 340 Y HN 0.260 nan 8.280 nan 0.000 0.522 341 G N 1.439 109.754 108.800 -0.808 0.000 2.634 341 G HA2 0.182 4.139 3.960 -0.006 0.000 0.255 341 G HA3 0.182 4.139 3.960 -0.006 0.000 0.255 341 G C -1.166 173.380 174.900 -0.590 0.000 1.205 341 G CA -0.786 43.572 45.100 -1.236 0.000 0.884 341 G HN 0.100 nan 8.290 nan 0.000 0.549 342 P HA 0.106 nan 4.420 nan 0.000 0.245 342 P C 0.182 177.253 177.300 -0.382 0.000 1.203 342 P CA 0.493 63.343 63.100 -0.417 0.000 0.792 342 P CB 0.715 32.332 31.700 -0.139 0.000 0.997 343 D N -0.836 119.369 120.400 -0.326 0.000 2.305 343 D HA -0.028 4.609 4.640 -0.006 0.000 0.206 343 D C 0.168 176.497 176.300 0.048 0.000 0.974 343 D CA 0.237 54.191 54.000 -0.077 0.000 0.871 343 D CB -0.682 40.090 40.800 -0.046 0.000 0.947 343 D HN 0.096 nan 8.370 nan 0.000 0.516 344 Y N -0.618 119.671 120.300 -0.018 0.000 3.168 344 Y HA -0.237 4.309 4.550 -0.006 0.000 0.207 344 Y C 0.182 176.103 175.900 0.034 0.000 1.280 344 Y CA -0.116 57.962 58.100 -0.036 0.000 1.235 344 Y CB -2.230 36.175 38.460 -0.092 0.000 1.370 344 Y HN -0.086 nan 8.280 nan 0.000 0.537 345 V N -3.118 116.873 119.914 0.128 0.000 2.960 345 V HA 0.614 4.731 4.120 -0.006 0.000 0.315 345 V C 0.614 176.769 176.094 0.102 0.000 1.087 345 V CA -1.057 61.312 62.300 0.115 0.000 0.982 345 V CB 1.950 33.819 31.823 0.077 0.000 1.039 345 V HN 0.074 nan 8.190 nan 0.000 0.437 346 L N 0.805 122.088 121.223 0.100 0.000 2.156 346 L HA 0.277 4.614 4.340 -0.006 0.000 0.208 346 L C 1.216 178.082 176.870 -0.007 0.000 1.095 346 L CA 1.454 56.336 54.840 0.071 0.000 0.770 346 L CB -0.620 41.486 42.059 0.078 0.000 0.914 346 L HN 0.919 nan 8.230 nan 0.000 0.439 347 E N 0.070 120.254 120.200 -0.027 0.000 2.398 347 E HA 0.268 4.614 4.350 -0.006 0.000 0.263 347 E C -0.510 176.044 176.600 -0.077 0.000 1.046 347 E CA 0.439 56.788 56.400 -0.086 0.000 0.908 347 E CB 0.636 30.294 29.700 -0.069 0.000 0.963 347 E HN 0.197 nan 8.360 nan 0.000 0.431 348 I N 1.909 122.412 120.570 -0.111 0.000 2.404 348 I HA 0.203 4.369 4.170 -0.006 0.000 0.293 348 I C -0.288 175.779 176.117 -0.084 0.000 0.992 348 I CA -0.680 60.565 61.300 -0.093 0.000 1.149 348 I CB 1.910 39.845 38.000 -0.108 0.000 1.315 348 I HN 0.342 nan 8.210 nan 0.000 0.446 349 T N 6.710 121.226 114.554 -0.064 0.000 2.806 349 T HA 0.327 4.674 4.350 -0.006 0.000 0.290 349 T C -2.241 172.431 174.700 -0.048 0.000 0.966 349 T CA -1.041 61.027 62.100 -0.053 0.000 1.060 349 T CB 0.960 69.803 68.868 -0.041 0.000 0.927 349 T HN 0.294 nan 8.240 nan 0.000 0.485 350 P HA 0.170 nan 4.420 nan 0.000 0.270 350 P C -0.029 177.256 177.300 -0.025 0.000 1.223 350 P CA -0.418 62.662 63.100 -0.034 0.000 0.785 350 P CB 0.449 32.130 31.700 -0.032 0.000 0.923 351 S N 0.310 116.000 115.700 -0.017 0.000 2.661 351 S HA 0.130 4.596 4.470 -0.006 0.000 0.265 351 S C 0.693 175.287 174.600 -0.010 0.000 1.225 351 S CA -0.424 57.769 58.200 -0.012 0.000 0.986 351 S CB 0.116 63.313 63.200 -0.005 0.000 1.008 351 S HN 0.516 nan 8.310 nan 0.000 0.565 352 C N 1.082 120.377 119.300 -0.007 0.000 2.697 352 C HA 0.367 4.823 4.460 -0.006 0.000 0.267 352 C C 1.046 176.034 174.990 -0.003 0.000 1.278 352 C CA -0.635 58.380 59.018 -0.006 0.000 1.708 352 C CB -1.560 26.176 27.740 -0.006 0.000 1.860 352 C HN 0.608 nan 8.230 nan 0.000 0.589 353 R N 2.793 123.293 120.500 0.001 0.000 2.698 353 R HA 0.147 4.484 4.340 -0.006 0.000 0.266 353 R C -2.293 174.008 176.300 0.003 0.000 1.026 353 R CA -0.875 55.228 56.100 0.005 0.000 1.102 353 R CB -0.380 29.928 30.300 0.014 0.000 0.978 353 R HN 0.292 nan 8.270 nan 0.000 0.436 354 P HA 0.020 nan 4.420 nan 0.000 0.274 354 P C -0.633 176.666 177.300 -0.003 0.000 1.231 354 P CA -0.343 62.756 63.100 -0.001 0.000 0.790 354 P CB 0.655 32.355 31.700 -0.001 0.000 0.951 355 D N 2.373 122.767 120.400 -0.010 0.000 2.339 355 D HA 0.065 4.702 4.640 -0.006 0.000 0.241 355 D C 0.728 177.017 176.300 -0.017 0.000 1.183 355 D CA -0.296 53.691 54.000 -0.020 0.000 0.859 355 D CB 0.448 41.232 40.800 -0.028 0.000 1.067 355 D HN 0.048 nan 8.370 nan 0.000 0.484 356 R N 3.034 123.525 120.500 -0.015 0.000 2.335 356 R HA 0.133 4.470 4.340 -0.006 0.000 0.223 356 R C -0.246 176.045 176.300 -0.014 0.000 0.940 356 R CA -0.135 55.960 56.100 -0.008 0.000 1.086 356 R CB -0.415 29.886 30.300 0.002 0.000 1.073 356 R HN 0.401 nan 8.270 nan 0.000 0.504 357 N N 2.377 121.059 118.700 -0.031 0.000 2.437 357 N HA 0.043 4.779 4.740 -0.006 0.000 0.243 357 N C -0.364 175.131 175.510 -0.025 0.000 1.041 357 N CA -0.064 52.964 53.050 -0.038 0.000 0.940 357 N CB 1.393 39.836 38.487 -0.073 0.000 1.133 357 N HN -0.085 nan 8.380 nan 0.000 0.506 358 E N 2.485 122.680 120.200 -0.008 0.000 2.324 358 E HA 0.070 4.417 4.350 -0.006 0.000 0.271 358 E C -1.339 175.267 176.600 0.011 0.000 1.028 358 E CA -1.598 54.807 56.400 0.010 0.000 0.890 358 E CB 1.107 30.825 29.700 0.029 0.000 1.004 358 E HN 0.318 nan 8.360 nan 0.000 0.431 359 P HA -0.213 nan 4.420 nan 0.000 0.216 359 P C 1.313 178.625 177.300 0.020 0.000 1.154 359 P CA 1.276 64.380 63.100 0.007 0.000 0.865 359 P CB 0.085 31.795 31.700 0.016 0.000 0.789 360 H N -0.620 118.433 119.070 -0.029 0.000 2.357 360 H HA -0.101 4.452 4.556 -0.005 0.000 0.301 360 H C 2.192 177.502 175.328 -0.031 0.000 1.082 360 H CA 1.574 57.606 56.048 -0.026 0.000 1.342 360 H CB 0.108 29.857 29.762 -0.020 0.000 1.389 360 H HN -0.178 nan 8.280 nan 0.000 0.511 361 R N 0.881 121.381 120.500 0.000 0.000 2.075 361 R HA -0.070 4.267 4.340 -0.006 0.000 0.232 361 R C 2.388 178.621 176.300 -0.112 0.000 1.126 361 R CA 1.009 57.076 56.100 -0.056 0.000 0.963 361 R CB -0.753 29.546 30.300 -0.003 0.000 0.858 361 R HN 0.295 nan 8.270 nan 0.000 0.435 362 I N 0.837 121.351 120.570 -0.094 0.000 2.226 362 I HA -0.210 3.957 4.170 -0.006 0.000 0.245 362 I C 2.084 178.124 176.117 -0.128 0.000 1.100 362 I CA 1.340 62.574 61.300 -0.109 0.000 1.374 362 I CB -1.119 36.822 38.000 -0.099 0.000 1.057 362 I HN 0.275 nan 8.210 nan 0.000 0.413 363 Q N 0.924 120.636 119.800 -0.147 0.000 2.084 363 Q HA -0.200 4.137 4.340 -0.006 0.000 0.202 363 Q C 2.239 178.136 176.000 -0.171 0.000 0.978 363 Q CA 1.675 57.384 55.803 -0.156 0.000 0.844 363 Q CB -0.181 28.453 28.738 -0.172 0.000 0.898 363 Q HN 0.514 nan 8.270 nan 0.000 0.426 364 Q N -0.508 119.147 119.800 -0.241 0.000 2.050 364 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 364 Q C 2.169 178.118 176.000 -0.085 0.000 0.980 364 Q CA 1.545 57.239 55.803 -0.182 0.000 0.840 364 Q CB -0.216 28.397 28.738 -0.209 0.000 0.898 364 Q HN 0.436 nan 8.270 nan 0.000 0.424 365 I N 0.774 121.281 120.570 -0.104 0.000 2.163 365 I HA -0.318 3.849 4.170 -0.006 0.000 0.243 365 I C 2.274 178.378 176.117 -0.021 0.000 1.085 365 I CA 1.205 62.461 61.300 -0.074 0.000 1.347 365 I CB -0.300 37.632 38.000 -0.113 0.000 1.044 365 I HN 0.203 nan 8.210 nan 0.000 0.408 366 L N 0.318 121.505 121.223 -0.060 0.000 2.046 366 L HA -0.226 4.111 4.340 -0.006 0.000 0.208 366 L C 2.283 179.138 176.870 -0.024 0.000 1.077 366 L CA 1.253 56.059 54.840 -0.055 0.000 0.747 366 L CB -0.767 41.241 42.059 -0.085 0.000 0.896 366 L HN 0.357 nan 8.230 nan 0.000 0.432 367 N N -0.739 117.950 118.700 -0.018 0.000 2.188 367 N HA -0.210 4.526 4.740 -0.006 0.000 0.184 367 N C 1.783 177.317 175.510 0.040 0.000 1.018 367 N CA 1.114 54.162 53.050 -0.004 0.000 0.858 367 N CB -0.251 38.227 38.487 -0.015 0.000 0.989 367 N HN 0.309 nan 8.380 nan 0.000 0.426 368 Y N 1.776 122.039 120.300 -0.062 0.000 2.145 368 Y HA -0.057 4.490 4.550 -0.006 0.000 0.286 368 Y C 2.235 178.114 175.900 -0.035 0.000 1.145 368 Y CA 1.289 59.363 58.100 -0.043 0.000 1.148 368 Y CB -0.325 38.103 38.460 -0.053 0.000 0.981 368 Y HN -0.053 nan 8.280 nan 0.000 0.507 369 I N 0.168 120.785 120.570 0.078 0.000 2.226 369 I HA -0.319 3.848 4.170 -0.006 0.000 0.245 369 I C 2.556 178.636 176.117 -0.060 0.000 1.100 369 I CA 1.705 63.002 61.300 -0.004 0.000 1.374 369 I CB -0.439 37.567 38.000 0.010 0.000 1.057 369 I HN 0.144 nan 8.210 nan 0.000 0.413 370 K N 1.143 121.514 120.400 -0.049 0.000 2.063 370 K HA -0.182 4.135 4.320 -0.006 0.000 0.208 370 K C 2.102 178.652 176.600 -0.084 0.000 1.048 370 K CA 1.735 57.988 56.287 -0.057 0.000 0.928 370 K CB -0.383 32.090 32.500 -0.045 0.000 0.713 370 K HN 0.391 nan 8.250 nan 0.000 0.442 371 G N 0.873 109.610 108.800 -0.104 0.000 2.402 371 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.216 371 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.216 371 G C 1.277 176.099 174.900 -0.130 0.000 1.162 371 G CA 0.657 45.683 45.100 -0.123 0.000 0.777 371 G HN 0.296 nan 8.290 nan 0.000 0.539 372 N N 0.673 119.248 118.700 -0.208 0.000 2.120 372 N HA -0.033 4.704 4.740 -0.006 0.000 0.188 372 N C 2.213 177.606 175.510 -0.195 0.000 1.024 372 N CA 0.645 53.549 53.050 -0.244 0.000 0.852 372 N CB -0.395 38.014 38.487 -0.130 0.000 1.003 372 N HN 0.282 nan 8.380 nan 0.000 0.424 373 L N 1.001 122.146 121.223 -0.130 0.000 2.362 373 L HA -0.059 4.278 4.340 -0.006 0.000 0.219 373 L C 1.962 178.753 176.870 -0.132 0.000 1.134 373 L CA 0.776 55.539 54.840 -0.127 0.000 0.807 373 L CB -0.193 41.813 42.059 -0.088 0.000 0.927 373 L HN 0.105 nan 8.230 nan 0.000 0.447 374 K N -0.692 119.624 120.400 -0.140 0.000 2.280 374 K HA -0.157 4.160 4.320 -0.006 0.000 0.202 374 K C 1.675 178.111 176.600 -0.273 0.000 1.047 374 K CA 1.001 57.172 56.287 -0.193 0.000 0.942 374 K CB -0.113 32.248 32.500 -0.232 0.000 0.739 374 K HN 0.395 nan 8.250 nan 0.000 0.457 375 H N -0.720 118.124 119.070 -0.377 0.000 2.547 375 H HA 0.037 4.589 4.556 -0.006 0.000 0.272 375 H C -0.087 175.126 175.328 -0.193 0.000 0.989 375 H CA 0.181 55.999 56.048 -0.385 0.000 1.214 375 H CB 0.286 29.510 29.762 -0.898 0.000 1.389 375 H HN -0.162 nan 8.280 nan 0.000 0.577 376 V N 1.987 121.844 119.914 -0.095 0.000 2.385 376 V HA 0.202 4.319 4.120 -0.006 0.000 0.269 376 V C -0.266 175.829 176.094 0.001 0.000 1.043 376 V CA -0.404 61.850 62.300 -0.076 0.000 0.906 376 V CB 1.142 32.818 31.823 -0.245 0.000 0.995 376 V HN -0.039 nan 8.190 nan 0.000 0.467 377 V N 6.406 126.368 119.914 0.079 0.000 2.569 377 V HA 0.480 4.597 4.120 -0.006 0.000 0.301 377 V C -0.116 176.023 176.094 0.076 0.000 1.044 377 V CA -0.529 61.798 62.300 0.044 0.000 0.874 377 V CB 1.863 33.695 31.823 0.015 0.000 1.002 377 V HN 0.555 nan 8.190 nan 0.000 0.424 378 I N 0.000 120.587 120.570 0.028 0.000 2.984 378 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 378 I CA 0.000 61.302 61.300 0.003 0.000 1.566 378 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494