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 3ezt_1_B DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QXXXXXXXDS IEYGLGYECP 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 KHVV 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 0.000 176.876 176.870 0.010 0.000 1.165 14 L CA 0.000 54.848 54.840 0.013 0.000 0.813 14 L CB 0.000 42.066 42.059 0.011 0.000 0.961 15 V N 1.577 121.498 119.914 0.011 0.000 2.628 15 V HA 0.484 4.594 4.120 -0.017 0.000 0.306 15 V C -2.118 173.985 176.094 0.015 0.000 1.045 15 V CA -1.575 60.732 62.300 0.012 0.000 0.905 15 V CB 2.152 33.983 31.823 0.013 0.000 0.997 15 V HN -0.048 nan 8.190 nan 0.000 0.436 16 P HA 0.039 nan 4.420 nan 0.000 0.264 16 P C -0.830 176.496 177.300 0.043 0.000 1.183 16 P CA 0.246 63.356 63.100 0.017 0.000 0.763 16 P CB 0.331 32.043 31.700 0.020 0.000 0.807 17 V N 5.096 125.028 119.914 0.029 0.000 2.407 17 V HA 0.162 4.272 4.120 -0.017 0.000 0.278 17 V C -0.416 175.728 176.094 0.085 0.000 1.037 17 V CA -0.306 62.025 62.300 0.051 0.000 0.900 17 V CB 0.553 32.380 31.823 0.006 0.000 0.983 17 V HN 0.421 nan 8.190 nan 0.000 0.459 18 Y N 6.025 126.332 120.300 0.013 0.000 2.491 18 Y HA 0.470 5.010 4.550 -0.016 0.000 0.334 18 Y C 0.200 176.148 175.900 0.080 0.000 0.969 18 Y CA -1.051 57.074 58.100 0.041 0.000 1.241 18 Y CB 0.718 39.251 38.460 0.121 0.000 1.105 18 Y HN 0.458 nan 8.280 nan 0.000 0.503 19 I N 8.030 128.465 120.570 -0.225 0.000 2.574 19 I HA -0.045 4.115 4.170 -0.017 0.000 0.291 19 I C -0.565 175.485 176.117 -0.112 0.000 1.131 19 I CA 0.506 61.706 61.300 -0.165 0.000 1.352 19 I CB -1.500 36.380 38.000 -0.199 0.000 1.431 19 I HN 0.608 nan 8.210 nan 0.000 0.543 20 Y N 5.715 125.954 120.300 -0.102 0.000 2.592 20 Y HA 0.586 5.126 4.550 -0.017 0.000 0.334 20 Y C -1.003 174.935 175.900 0.063 0.000 1.136 20 Y CA -1.417 56.685 58.100 0.003 0.000 1.042 20 Y CB 1.887 40.370 38.460 0.039 0.000 1.325 20 Y HN 0.503 nan 8.280 nan 0.000 0.457 21 S N 4.497 119.593 115.700 -1.007 0.000 2.561 21 S HA 0.327 4.787 4.470 -0.017 0.000 0.292 21 S C -2.978 171.202 174.600 -0.700 0.000 1.107 21 S CA -0.977 56.706 58.200 -0.862 0.000 0.969 21 S CB 2.045 65.062 63.200 -0.305 0.000 1.150 21 S HN 0.365 nan 8.310 nan 0.000 0.451 22 P HA -0.204 nan 4.420 nan 0.000 0.219 22 P C 0.926 178.214 177.300 -0.019 0.000 1.151 22 P CA 1.788 64.824 63.100 -0.106 0.000 0.850 22 P CB 0.070 31.769 31.700 -0.002 0.000 0.784 23 E N -2.428 117.745 120.200 -0.045 0.000 2.208 23 E HA -0.167 4.173 4.350 -0.017 0.000 0.193 23 E C 1.909 178.546 176.600 0.061 0.000 0.988 23 E CA 0.857 57.264 56.400 0.011 0.000 0.828 23 E CB -1.011 28.688 29.700 -0.003 0.000 0.763 23 E HN 0.481 nan 8.360 nan 0.000 0.478 24 Y N 0.195 120.431 120.300 -0.106 0.000 2.206 24 Y HA -0.171 4.369 4.550 -0.017 0.000 0.292 24 Y C 2.037 177.906 175.900 -0.051 0.000 1.123 24 Y CA 0.673 58.713 58.100 -0.100 0.000 1.142 24 Y CB 0.050 38.431 38.460 -0.132 0.000 1.006 24 Y HN -0.146 nan 8.280 nan 0.000 0.518 25 V N 0.672 120.506 119.914 -0.134 0.000 2.332 25 V HA -0.339 3.771 4.120 -0.017 0.000 0.248 25 V C 2.621 178.666 176.094 -0.082 0.000 1.055 25 V CA 2.259 64.461 62.300 -0.163 0.000 1.038 25 V CB -0.932 30.949 31.823 0.097 0.000 0.651 25 V HN 0.684 nan 8.190 nan 0.000 0.450 26 S N -0.429 115.274 115.700 0.005 0.000 2.406 26 S HA -0.246 4.214 4.470 -0.017 0.000 0.228 26 S C 1.928 176.544 174.600 0.026 0.000 1.020 26 S CA 1.662 59.886 58.200 0.040 0.000 0.965 26 S CB -0.535 62.705 63.200 0.066 0.000 0.798 26 S HN 0.458 nan 8.310 nan 0.000 0.488 27 M N 1.896 121.490 119.600 -0.010 0.000 2.080 27 M HA -0.058 4.412 4.480 -0.017 0.000 0.260 27 M C 2.131 178.375 176.300 -0.094 0.000 1.068 27 M CA 1.592 56.883 55.300 -0.015 0.000 1.109 27 M CB -1.223 31.366 32.600 -0.019 0.000 1.342 27 M HN 0.489 nan 8.290 nan 0.000 0.405 28 C N 0.572 119.728 119.300 -0.241 0.000 2.473 28 C HA -0.132 4.318 4.460 -0.017 0.000 0.279 28 C C 2.195 177.251 174.990 0.110 0.000 1.250 28 C CA 1.138 60.014 59.018 -0.235 0.000 1.713 28 C CB -1.443 26.085 27.740 -0.353 0.000 2.066 28 C HN 0.561 nan 8.230 nan 0.000 0.474 29 D N 0.862 121.293 120.400 0.052 0.000 2.292 29 D HA -0.144 4.486 4.640 -0.017 0.000 0.205 29 D C 2.151 178.540 176.300 0.149 0.000 0.994 29 D CA 1.643 55.697 54.000 0.090 0.000 0.897 29 D CB -0.556 40.283 40.800 0.065 0.000 0.907 29 D HN 0.541 nan 8.370 nan 0.000 0.467 30 S N -0.444 115.388 115.700 0.220 0.000 2.440 30 S HA -0.167 4.293 4.470 -0.017 0.000 0.238 30 S C 0.810 175.505 174.600 0.158 0.000 1.010 30 S CA -0.078 58.251 58.200 0.215 0.000 0.972 30 S CB -0.200 63.171 63.200 0.286 0.000 0.774 30 S HN 0.161 nan 8.310 nan 0.000 0.501 31 L N 2.076 123.445 121.223 0.245 0.000 2.433 31 L HA 0.462 4.792 4.340 -0.017 0.000 0.275 31 L C 1.212 178.097 176.870 0.025 0.000 1.128 31 L CA 0.217 55.070 54.840 0.021 0.000 0.875 31 L CB 0.181 42.338 42.059 0.164 0.000 1.171 31 L HN 0.171 nan 8.230 nan 0.000 0.463 32 A N 5.182 127.977 122.820 -0.041 0.000 1.978 32 A HA -0.136 4.174 4.320 -0.017 0.000 0.220 32 A C 1.994 179.536 177.584 -0.069 0.000 1.170 32 A CA 1.339 53.348 52.037 -0.045 0.000 0.636 32 A CB -0.437 18.526 19.000 -0.063 0.000 0.810 32 A HN 0.794 nan 8.150 nan 0.000 0.448 33 K N -0.229 120.104 120.400 -0.112 0.000 2.211 33 K HA -0.096 4.214 4.320 -0.017 0.000 0.204 33 K C 0.810 177.397 176.600 -0.023 0.000 1.047 33 K CA 1.435 57.608 56.287 -0.190 0.000 0.935 33 K CB -0.509 31.772 32.500 -0.365 0.000 0.728 33 K HN 0.847 nan 8.250 nan 0.000 0.452 34 I N -1.410 119.188 120.570 0.047 0.000 2.901 34 I HA 0.243 4.403 4.170 -0.017 0.000 0.289 34 I C -2.850 173.292 176.117 0.041 0.000 1.553 34 I CA -2.048 59.291 61.300 0.065 0.000 0.829 34 I CB 1.738 39.796 38.000 0.098 0.000 1.840 34 I HN -0.273 nan 8.210 nan 0.000 0.606 35 P HA 0.018 nan 4.420 nan 0.000 0.264 35 P C 0.117 177.403 177.300 -0.023 0.000 1.193 35 P CA 0.315 63.422 63.100 0.012 0.000 0.763 35 P CB 1.235 32.936 31.700 0.003 0.000 0.810 36 K N 0.876 121.269 120.400 -0.013 0.000 3.363 36 K HA -0.232 4.078 4.320 -0.017 0.000 0.313 36 K C 1.548 178.054 176.600 -0.157 0.000 1.259 36 K CA 1.325 57.569 56.287 -0.072 0.000 0.942 36 K CB -1.506 30.931 32.500 -0.104 0.000 1.229 36 K HN 0.471 nan 8.250 nan 0.000 0.440 37 R N -0.135 120.306 120.500 -0.098 0.000 2.081 37 R HA -0.070 4.260 4.340 -0.017 0.000 0.235 37 R C 2.034 178.294 176.300 -0.067 0.000 1.131 37 R CA 1.581 57.612 56.100 -0.116 0.000 0.960 37 R CB -0.216 30.039 30.300 -0.074 0.000 0.856 37 R HN 0.346 nan 8.270 nan 0.000 0.436 38 A N 0.031 122.838 122.820 -0.021 0.000 1.908 38 A HA -0.154 4.156 4.320 -0.017 0.000 0.218 38 A C 2.195 179.807 177.584 0.046 0.000 1.181 38 A CA 1.937 53.977 52.037 0.005 0.000 0.627 38 A CB -0.508 18.451 19.000 -0.069 0.000 0.818 38 A HN 0.389 nan 8.150 nan 0.000 0.445 39 S N -0.409 115.307 115.700 0.027 0.000 2.343 39 S HA -0.172 4.288 4.470 -0.017 0.000 0.219 39 S C 2.063 176.722 174.600 0.099 0.000 1.033 39 S CA 1.812 60.094 58.200 0.137 0.000 1.014 39 S CB -0.450 62.868 63.200 0.197 0.000 0.915 39 S HN 0.580 nan 8.310 nan 0.000 0.435 40 M N 0.799 120.257 119.600 -0.237 0.000 2.108 40 M HA -0.149 4.321 4.480 -0.017 0.000 0.257 40 M C 2.148 178.469 176.300 0.035 0.000 1.071 40 M CA 1.306 56.488 55.300 -0.198 0.000 1.093 40 M CB -0.806 31.568 32.600 -0.377 0.000 1.345 40 M HN 0.164 nan 8.290 nan 0.000 0.403 41 V N -0.517 119.407 119.914 0.018 0.000 2.237 41 V HA -0.304 3.806 4.120 -0.017 0.000 0.245 41 V C 2.317 178.471 176.094 0.100 0.000 1.046 41 V CA 2.508 64.840 62.300 0.054 0.000 1.007 41 V CB -0.958 30.944 31.823 0.131 0.000 0.638 41 V HN 0.492 nan 8.190 nan 0.000 0.445 42 H N 0.259 119.368 119.070 0.065 0.000 2.270 42 H HA -0.167 4.379 4.556 -0.017 0.000 0.299 42 H C 2.616 177.923 175.328 -0.035 0.000 1.077 42 H CA 2.227 58.295 56.048 0.034 0.000 1.294 42 H CB -0.551 29.164 29.762 -0.079 0.000 1.371 42 H HN 0.350 nan 8.280 nan 0.000 0.491 43 S N -0.552 115.074 115.700 -0.123 0.000 2.368 43 S HA -0.207 4.253 4.470 -0.017 0.000 0.226 43 S C 2.254 176.706 174.600 -0.246 0.000 1.044 43 S CA 1.698 59.835 58.200 -0.106 0.000 1.062 43 S CB -0.783 62.656 63.200 0.399 0.000 0.931 43 S HN 0.421 nan 8.310 nan 0.000 0.440 44 L N 1.439 122.552 121.223 -0.183 0.000 2.079 44 L HA 0.044 4.374 4.340 -0.017 0.000 0.210 44 L C 2.126 178.924 176.870 -0.120 0.000 1.081 44 L CA 1.726 56.389 54.840 -0.294 0.000 0.752 44 L CB -0.645 41.352 42.059 -0.104 0.000 0.896 44 L HN 0.495 nan 8.230 nan 0.000 0.433 45 I N -0.573 119.916 120.570 -0.136 0.000 2.252 45 I HA -0.259 3.901 4.170 -0.017 0.000 0.245 45 I C 2.487 178.467 176.117 -0.228 0.000 1.102 45 I CA 1.511 62.746 61.300 -0.109 0.000 1.385 45 I CB -0.395 37.561 38.000 -0.073 0.000 1.064 45 I HN 0.453 nan 8.210 nan 0.000 0.414 46 E N 1.952 121.837 120.200 -0.524 0.000 2.077 46 E HA -0.232 4.108 4.350 -0.017 0.000 0.193 46 E C 2.218 178.604 176.600 -0.357 0.000 0.989 46 E CA 1.376 57.312 56.400 -0.773 0.000 0.800 46 E CB -0.087 29.017 29.700 -0.994 0.000 0.746 46 E HN 0.429 nan 8.360 nan 0.000 0.452 47 A N -0.062 122.588 122.820 -0.282 0.000 2.019 47 A HA -0.140 4.170 4.320 -0.017 0.000 0.219 47 A C 1.455 178.907 177.584 -0.221 0.000 1.164 47 A CA 1.012 52.910 52.037 -0.232 0.000 0.644 47 A CB -0.665 18.130 19.000 -0.342 0.000 0.805 47 A HN 0.489 nan 8.150 nan 0.000 0.449 48 Y N -1.130 119.077 120.300 -0.154 0.000 2.471 48 Y HA 0.344 4.884 4.550 -0.017 0.000 0.286 48 Y C 1.525 177.408 175.900 -0.029 0.000 1.188 48 Y CA 0.139 58.190 58.100 -0.082 0.000 1.286 48 Y CB -0.146 38.267 38.460 -0.080 0.000 1.072 48 Y HN 0.478 nan 8.280 nan 0.000 0.517 49 A N -0.089 122.795 122.820 0.107 0.000 2.783 49 A HA -0.253 4.057 4.320 -0.017 0.000 0.292 49 A C 1.040 178.742 177.584 0.196 0.000 1.495 49 A CA 1.176 53.329 52.037 0.194 0.000 0.787 49 A CB -2.041 17.016 19.000 0.095 0.000 1.017 49 A HN 0.574 nan 8.150 nan 0.000 0.516 50 L N -0.601 120.737 121.223 0.192 0.000 2.446 50 L HA -0.003 4.327 4.340 -0.017 0.000 0.219 50 L C 2.407 179.319 176.870 0.070 0.000 1.116 50 L CA 0.795 55.691 54.840 0.093 0.000 0.844 50 L CB -0.483 41.596 42.059 0.033 0.000 0.970 50 L HN 0.870 nan 8.230 nan 0.000 0.457 51 H N -0.885 118.078 119.070 -0.179 0.000 2.559 51 H HA 0.014 4.560 4.556 -0.016 0.000 0.273 51 H C 1.291 176.574 175.328 -0.074 0.000 1.000 51 H CA 0.320 56.237 56.048 -0.219 0.000 1.195 51 H CB -0.281 29.345 29.762 -0.228 0.000 1.368 51 H HN 0.123 nan 8.280 nan 0.000 0.592 52 K N 0.662 120.896 120.400 -0.276 0.000 2.459 52 K HA 0.069 4.379 4.320 -0.017 0.000 0.193 52 K C 0.698 177.240 176.600 -0.097 0.000 1.030 52 K CA 0.274 56.409 56.287 -0.254 0.000 1.026 52 K CB 0.496 32.862 32.500 -0.223 0.000 0.809 52 K HN 0.561 nan 8.250 nan 0.000 0.504 53 Q N -0.352 119.418 119.800 -0.049 0.000 2.135 53 Q HA 0.331 4.661 4.340 -0.017 0.000 0.222 53 Q C -0.237 175.763 176.000 -0.001 0.000 0.808 53 Q CA -0.087 55.705 55.803 -0.018 0.000 1.049 53 Q CB 0.797 29.532 28.738 -0.005 0.000 1.168 53 Q HN 0.081 nan 8.270 nan 0.000 0.483 54 M N 0.517 120.120 119.600 0.005 0.000 2.501 54 M HA 0.448 4.918 4.480 -0.017 0.000 0.293 54 M C -0.883 175.459 176.300 0.070 0.000 1.192 54 M CA -0.685 54.643 55.300 0.046 0.000 0.886 54 M CB 2.532 35.176 32.600 0.073 0.000 1.710 54 M HN -0.050 nan 8.290 nan 0.000 0.457 55 R N 2.348 122.896 120.500 0.080 0.000 2.441 55 R HA 0.346 4.676 4.340 -0.017 0.000 0.300 55 R C -0.639 175.741 176.300 0.134 0.000 1.284 55 R CA -0.038 56.110 56.100 0.080 0.000 1.069 55 R CB -0.785 29.547 30.300 0.054 0.000 1.087 55 R HN 0.599 nan 8.270 nan 0.000 0.519 56 I N 3.831 124.504 120.570 0.171 0.000 2.573 56 I HA -0.048 4.112 4.170 -0.017 0.000 0.295 56 I C 0.224 176.436 176.117 0.160 0.000 1.141 56 I CA 0.136 61.593 61.300 0.262 0.000 1.364 56 I CB 0.088 38.281 38.000 0.321 0.000 1.447 56 I HN 0.214 nan 8.210 nan 0.000 0.571 57 V N 6.827 126.811 119.914 0.117 0.000 2.567 57 V HA 0.173 4.283 4.120 -0.017 0.000 0.289 57 V C 0.418 176.509 176.094 -0.005 0.000 1.049 57 V CA -0.737 61.584 62.300 0.035 0.000 0.969 57 V CB 1.631 33.454 31.823 0.000 0.000 0.995 57 V HN 0.609 nan 8.190 nan 0.000 0.471 58 K N 6.653 127.026 120.400 -0.044 0.000 2.234 58 K HA 0.385 4.695 4.320 -0.017 0.000 0.282 58 K C -2.360 174.151 176.600 -0.149 0.000 1.039 58 K CA -1.563 54.665 56.287 -0.100 0.000 0.928 58 K CB 1.152 33.599 32.500 -0.088 0.000 1.039 58 K HN 0.458 nan 8.250 nan 0.000 0.470 59 P HA 0.094 nan 4.420 nan 0.000 0.275 59 P C -1.467 175.681 177.300 -0.253 0.000 1.227 59 P CA -0.186 62.710 63.100 -0.340 0.000 0.781 59 P CB 0.842 32.115 31.700 -0.712 0.000 0.906 60 K N 1.704 121.980 120.400 -0.206 0.000 2.307 60 K HA 0.367 4.678 4.320 -0.017 0.000 0.263 60 K C -0.218 176.300 176.600 -0.136 0.000 0.973 60 K CA -1.032 55.172 56.287 -0.138 0.000 0.846 60 K CB 1.533 33.976 32.500 -0.094 0.000 1.100 60 K HN 0.175 nan 8.250 nan 0.000 0.438 61 V N 2.454 122.302 119.914 -0.110 0.000 2.928 61 V HA -0.037 4.073 4.120 -0.017 0.000 0.307 61 V C 0.551 176.608 176.094 -0.060 0.000 1.105 61 V CA 0.011 62.258 62.300 -0.089 0.000 1.223 61 V CB 0.760 32.553 31.823 -0.051 0.000 0.930 61 V HN 0.907 nan 8.190 nan 0.000 0.499 62 A N 4.324 127.110 122.820 -0.057 0.000 2.363 62 A HA 0.592 4.902 4.320 -0.017 0.000 0.270 62 A C 0.501 178.088 177.584 0.004 0.000 1.121 62 A CA -0.047 51.975 52.037 -0.025 0.000 0.800 62 A CB 0.381 19.369 19.000 -0.020 0.000 1.052 62 A HN 1.117 nan 8.150 nan 0.000 0.493 63 S N 2.384 118.102 115.700 0.030 0.000 2.610 63 S HA 0.345 4.805 4.470 -0.017 0.000 0.273 63 S C 1.006 175.660 174.600 0.090 0.000 1.274 63 S CA -0.157 58.078 58.200 0.059 0.000 1.023 63 S CB 0.769 63.998 63.200 0.048 0.000 0.962 63 S HN 0.704 nan 8.310 nan 0.000 0.523 64 M N 1.779 121.453 119.600 0.124 0.000 2.143 64 M HA -0.161 4.309 4.480 -0.017 0.000 0.258 64 M C 2.021 178.392 176.300 0.118 0.000 1.071 64 M CA 1.870 57.261 55.300 0.152 0.000 1.088 64 M CB -0.726 31.960 32.600 0.142 0.000 1.360 64 M HN 0.886 nan 8.290 nan 0.000 0.404 65 E N -1.060 119.193 120.200 0.088 0.000 2.482 65 E HA -0.154 4.186 4.350 -0.017 0.000 0.196 65 E C 1.291 177.939 176.600 0.080 0.000 1.047 65 E CA 1.012 57.458 56.400 0.076 0.000 0.869 65 E CB -0.510 29.224 29.700 0.057 0.000 0.836 65 E HN 0.681 nan 8.360 nan 0.000 0.520 66 E N 0.386 120.637 120.200 0.085 0.000 2.127 66 E HA 0.133 4.473 4.350 -0.017 0.000 0.191 66 E C 2.044 178.716 176.600 0.121 0.000 0.964 66 E CA 0.294 56.745 56.400 0.085 0.000 0.832 66 E CB 0.014 29.750 29.700 0.061 0.000 0.790 66 E HN 0.181 nan 8.360 nan 0.000 0.465 67 M N 0.575 120.262 119.600 0.145 0.000 2.394 67 M HA -0.004 4.466 4.480 -0.017 0.000 0.264 67 M C 2.174 178.630 176.300 0.259 0.000 1.073 67 M CA 0.735 56.173 55.300 0.230 0.000 1.111 67 M CB 0.111 32.835 32.600 0.207 0.000 1.401 67 M HN 0.069 nan 8.290 nan 0.000 0.448 68 A N 0.088 123.015 122.820 0.178 0.000 2.119 68 A HA -0.074 4.236 4.320 -0.017 0.000 0.216 68 A C 2.090 179.742 177.584 0.113 0.000 1.152 68 A CA 1.545 53.667 52.037 0.142 0.000 0.708 68 A CB -1.002 18.062 19.000 0.105 0.000 0.805 68 A HN 0.557 nan 8.150 nan 0.000 0.460 69 T N -4.654 109.976 114.554 0.127 0.000 3.155 69 T HA 0.032 4.372 4.350 -0.017 0.000 0.264 69 T C 0.877 175.673 174.700 0.160 0.000 1.160 69 T CA 1.422 63.592 62.100 0.117 0.000 1.075 69 T CB -0.313 68.621 68.868 0.110 0.000 0.921 69 T HN 0.481 nan 8.240 nan 0.000 0.533 70 F N 0.139 120.054 119.950 -0.058 0.000 2.157 70 F HA 0.331 4.849 4.527 -0.016 0.000 0.277 70 F C 0.279 175.961 175.800 -0.197 0.000 0.904 70 F CA -0.751 57.135 58.000 -0.191 0.000 1.121 70 F CB 0.379 39.182 39.000 -0.329 0.000 1.195 70 F HN 0.079 nan 8.300 nan 0.000 0.726 71 H N 2.362 121.352 119.070 -0.133 0.000 2.610 71 H HA 0.282 4.827 4.556 -0.017 0.000 0.336 71 H C 0.338 175.616 175.328 -0.084 0.000 1.087 71 H CA 0.610 56.536 56.048 -0.204 0.000 1.405 71 H CB 0.932 30.761 29.762 0.111 0.000 1.460 71 H HN 0.213 nan 8.280 nan 0.000 0.538 72 T N -0.036 114.524 114.554 0.010 0.000 2.926 72 T HA -0.031 4.309 4.350 -0.017 0.000 0.307 72 T C 1.139 175.882 174.700 0.072 0.000 1.059 72 T CA -0.706 61.406 62.100 0.019 0.000 1.122 72 T CB 0.842 69.708 68.868 -0.002 0.000 0.972 72 T HN 0.441 nan 8.240 nan 0.000 0.545 73 D N 1.995 122.425 120.400 0.050 0.000 2.149 73 D HA -0.130 4.500 4.640 -0.017 0.000 0.198 73 D C 2.302 178.609 176.300 0.012 0.000 0.990 73 D CA 1.588 55.615 54.000 0.044 0.000 0.839 73 D CB -0.388 40.433 40.800 0.035 0.000 0.948 73 D HN 0.816 nan 8.370 nan 0.000 0.460 74 A N 0.357 123.183 122.820 0.009 0.000 1.908 74 A HA -0.236 4.075 4.320 -0.017 0.000 0.218 74 A C 2.134 179.589 177.584 -0.216 0.000 1.181 74 A CA 1.284 53.315 52.037 -0.010 0.000 0.627 74 A CB -0.879 18.178 19.000 0.095 0.000 0.818 74 A HN 0.338 nan 8.150 nan 0.000 0.445 75 Y N 0.311 120.348 120.300 -0.438 0.000 2.184 75 Y HA -0.027 4.512 4.550 -0.018 0.000 0.290 75 Y C 1.896 177.646 175.900 -0.250 0.000 1.129 75 Y CA 1.570 59.277 58.100 -0.656 0.000 1.144 75 Y CB -0.337 37.857 38.460 -0.443 0.000 0.995 75 Y HN 0.180 nan 8.280 nan 0.000 0.513 76 L N 0.224 121.371 121.223 -0.127 0.000 2.353 76 L HA -0.221 4.109 4.340 -0.017 0.000 0.220 76 L C 2.285 179.100 176.870 -0.092 0.000 1.133 76 L CA 0.777 55.590 54.840 -0.046 0.000 0.798 76 L CB -0.454 41.694 42.059 0.149 0.000 0.922 76 L HN 0.331 nan 8.230 nan 0.000 0.445 77 Q N -0.909 118.819 119.800 -0.121 0.000 2.036 77 Q HA -0.184 4.146 4.340 -0.017 0.000 0.195 77 Q C 2.142 178.070 176.000 -0.120 0.000 0.971 77 Q CA 1.421 57.156 55.803 -0.114 0.000 0.826 77 Q CB -0.552 28.160 28.738 -0.043 0.000 0.896 77 Q HN 0.452 nan 8.270 nan 0.000 0.449 78 H N 1.011 119.966 119.070 -0.192 0.000 2.422 78 H HA -0.068 4.479 4.556 -0.015 0.000 0.298 78 H C 1.748 176.970 175.328 -0.177 0.000 1.098 78 H CA 1.077 57.054 56.048 -0.118 0.000 1.315 78 H CB -0.090 29.682 29.762 0.017 0.000 1.382 78 H HN 0.067 nan 8.280 nan 0.000 0.523 79 L N 0.295 121.306 121.223 -0.353 0.000 2.109 79 L HA -0.114 4.216 4.340 -0.017 0.000 0.207 79 L C 2.151 178.912 176.870 -0.180 0.000 1.086 79 L CA 1.904 56.547 54.840 -0.330 0.000 0.760 79 L CB -0.791 41.009 42.059 -0.431 0.000 0.910 79 L HN 0.478 nan 8.230 nan 0.000 0.437 80 Q N -0.372 119.245 119.800 -0.306 0.000 2.167 80 Q HA -0.240 4.090 4.340 -0.017 0.000 0.202 80 Q C 1.917 177.701 176.000 -0.359 0.000 0.970 80 Q CA 1.443 56.866 55.803 -0.634 0.000 0.855 80 Q CB 0.281 28.478 28.738 -0.901 0.000 0.911 80 Q HN 0.270 nan 8.270 nan 0.000 0.438 81 K N -0.622 119.620 120.400 -0.263 0.000 2.021 81 K HA -0.024 4.286 4.320 -0.017 0.000 0.205 81 K C 1.873 178.364 176.600 -0.180 0.000 1.047 81 K CA 1.073 57.250 56.287 -0.184 0.000 0.943 81 K CB -0.295 32.136 32.500 -0.114 0.000 0.725 81 K HN -0.002 nan 8.250 nan 0.000 0.439 82 V N 0.778 120.535 119.914 -0.262 0.000 2.469 82 V HA -0.247 3.864 4.120 -0.017 0.000 0.251 82 V C 2.251 178.261 176.094 -0.141 0.000 1.064 82 V CA 2.101 64.270 62.300 -0.219 0.000 1.066 82 V CB -0.549 31.094 31.823 -0.300 0.000 0.667 82 V HN 0.377 nan 8.190 nan 0.000 0.461 83 S N -1.533 114.087 115.700 -0.133 0.000 2.428 83 S HA -0.107 4.353 4.470 -0.017 0.000 0.230 83 S C 1.258 175.820 174.600 -0.063 0.000 1.014 83 S CA 0.663 58.818 58.200 -0.074 0.000 0.957 83 S CB -0.094 63.110 63.200 0.007 0.000 0.784 83 S HN 0.649 nan 8.310 nan 0.000 0.499 93 S N 1.393 117.178 115.700 0.142 0.000 2.421 93 S HA 0.006 4.466 4.470 -0.017 0.000 0.224 93 S C 1.763 176.476 174.600 0.188 0.000 1.035 93 S CA 0.138 58.502 58.200 0.273 0.000 0.953 93 S CB -0.121 63.196 63.200 0.194 0.000 0.810 93 S HN 0.524 nan 8.310 nan 0.000 0.497 94 I N 2.595 123.214 120.570 0.082 0.000 2.597 94 I HA -0.154 4.006 4.170 -0.017 0.000 0.262 94 I C 2.257 178.364 176.117 -0.017 0.000 1.194 94 I CA 1.241 62.565 61.300 0.040 0.000 1.437 94 I CB -1.642 36.363 38.000 0.007 0.000 1.096 94 I HN 0.447 nan 8.210 nan 0.000 0.451 95 E N 1.873 122.012 120.200 -0.100 0.000 2.026 95 E HA -0.238 4.102 4.350 -0.017 0.000 0.206 95 E C 0.545 176.944 176.600 -0.334 0.000 1.028 95 E CA 1.794 57.991 56.400 -0.339 0.000 0.845 95 E CB -0.358 28.963 29.700 -0.632 0.000 0.772 95 E HN 0.486 nan 8.360 nan 0.000 0.462 96 Y N -0.110 120.262 120.300 0.120 0.000 2.832 96 Y HA 0.385 4.930 4.550 -0.008 0.000 0.372 96 Y C 1.134 177.170 175.900 0.226 0.000 1.238 96 Y CA -0.159 58.080 58.100 0.233 0.000 1.713 96 Y CB 0.543 39.305 38.460 0.502 0.000 1.809 96 Y HN 0.338 nan 8.280 nan 0.000 0.472 97 G N 0.774 109.690 108.800 0.194 0.000 2.256 97 G HA2 -0.333 3.617 3.960 -0.017 0.000 0.279 97 G HA3 -0.333 3.617 3.960 -0.017 0.000 0.279 97 G C 0.148 175.127 174.900 0.131 0.000 0.998 97 G CA 0.273 45.442 45.100 0.116 0.000 0.720 97 G HN 0.476 nan 8.290 nan 0.000 0.521 98 L N -0.509 120.845 121.223 0.218 0.000 2.326 98 L HA 0.617 4.947 4.340 -0.017 0.000 0.278 98 L C 1.349 178.310 176.870 0.151 0.000 1.092 98 L CA 0.561 55.529 54.840 0.213 0.000 0.810 98 L CB 1.292 43.514 42.059 0.272 0.000 1.153 98 L HN 0.390 nan 8.230 nan 0.000 0.439 99 G N 1.270 110.152 108.800 0.136 0.000 2.010 99 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.088 99 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.088 99 G C -0.045 174.949 174.900 0.158 0.000 1.216 99 G CA 0.212 45.391 45.100 0.132 0.000 1.074 99 G HN 0.409 nan 8.290 nan 0.000 0.300 100 Y N 2.527 122.834 120.300 0.012 0.000 2.201 100 Y HA 0.225 4.766 4.550 -0.015 0.000 0.274 100 Y C 2.593 178.513 175.900 0.033 0.000 1.085 100 Y CA 2.349 60.454 58.100 0.009 0.000 1.079 100 Y CB -0.470 37.974 38.460 -0.027 0.000 1.017 100 Y HN 0.443 nan 8.280 nan 0.000 0.480 101 E N -0.667 119.287 120.200 -0.410 0.000 2.405 101 E HA 0.112 4.452 4.350 -0.017 0.000 0.194 101 E C -0.435 175.941 176.600 -0.373 0.000 1.149 101 E CA 0.329 56.344 56.400 -0.641 0.000 0.933 101 E CB -0.959 28.100 29.700 -1.069 0.000 1.028 101 E HN 0.247 nan 8.360 nan 0.000 0.487 102 C N 0.853 120.109 119.300 -0.073 0.000 2.996 102 C HA 0.213 4.663 4.460 -0.017 0.000 0.221 102 C C -2.611 172.571 174.990 0.320 0.000 1.122 102 C CA -1.328 57.723 59.018 0.055 0.000 1.040 102 C CB -0.158 27.485 27.740 -0.162 0.000 1.804 102 C HN 0.257 nan 8.230 nan 0.000 0.659 103 P HA -0.067 nan 4.420 nan 0.000 0.235 103 P C 0.479 177.835 177.300 0.092 0.000 1.068 103 P CA 1.118 64.299 63.100 0.135 0.000 0.934 103 P CB 0.098 31.840 31.700 0.070 0.000 0.863 104 A N 3.254 126.126 122.820 0.087 0.000 3.051 104 A HA 0.250 4.560 4.320 -0.017 0.000 0.257 104 A C 1.280 178.856 177.584 -0.013 0.000 1.785 104 A CA 0.423 52.480 52.037 0.034 0.000 1.420 104 A CB -0.910 18.124 19.000 0.057 0.000 1.063 104 A HN 0.503 nan 8.150 nan 0.000 0.630 105 T N -2.462 112.067 114.554 -0.042 0.000 1.938 105 T HA 0.329 4.669 4.350 -0.017 0.000 0.190 105 T C 0.880 175.542 174.700 -0.064 0.000 0.738 105 T CA 0.162 62.237 62.100 -0.043 0.000 1.390 105 T CB -0.222 68.625 68.868 -0.034 0.000 3.294 105 T HN 0.456 nan 8.240 nan 0.000 0.416 106 E N 0.686 120.848 120.200 -0.063 0.000 3.271 106 E HA 0.285 4.625 4.350 -0.017 0.000 0.332 106 E C 0.601 177.165 176.600 -0.060 0.000 1.505 106 E CA -0.036 56.334 56.400 -0.050 0.000 1.676 106 E CB -0.315 29.363 29.700 -0.036 0.000 1.053 106 E HN 0.746 nan 8.360 nan 0.000 0.687 107 G N 1.041 109.825 108.800 -0.026 0.000 2.716 107 G HA2 0.209 4.159 3.960 -0.017 0.000 0.296 107 G HA3 0.209 4.159 3.960 -0.017 0.000 0.296 107 G C 0.841 175.747 174.900 0.009 0.000 0.811 107 G CA 0.042 45.146 45.100 0.006 0.000 1.758 107 G HN 0.510 nan 8.290 nan 0.000 0.512 108 I N 0.274 120.804 120.570 -0.066 0.000 2.703 108 I HA 0.179 4.339 4.170 -0.017 0.000 0.259 108 I C 2.110 178.234 176.117 0.012 0.000 1.151 108 I CA 0.058 61.267 61.300 -0.152 0.000 1.470 108 I CB -0.239 37.465 38.000 -0.493 0.000 1.112 108 I HN 0.313 nan 8.210 nan 0.000 0.437 109 F N 3.406 123.304 119.950 -0.087 0.000 2.045 109 F HA -0.330 4.186 4.527 -0.018 0.000 0.297 109 F C 2.063 177.891 175.800 0.046 0.000 1.114 109 F CA 2.400 60.378 58.000 -0.036 0.000 1.207 109 F CB -0.463 38.498 39.000 -0.065 0.000 0.964 109 F HN 0.129 nan 8.300 nan 0.000 0.486 110 D N -0.650 119.866 120.400 0.194 0.000 2.103 110 D HA -0.301 4.329 4.640 -0.017 0.000 0.190 110 D C 2.048 178.389 176.300 0.069 0.000 0.997 110 D CA 2.067 56.136 54.000 0.115 0.000 0.833 110 D CB -1.296 39.599 40.800 0.158 0.000 0.961 110 D HN 0.472 nan 8.370 nan 0.000 0.447 111 Y N 1.596 121.896 120.300 0.001 0.000 2.102 111 Y HA -0.317 4.224 4.550 -0.016 0.000 0.280 111 Y C 2.284 178.215 175.900 0.051 0.000 1.178 111 Y CA 2.138 60.260 58.100 0.037 0.000 1.146 111 Y CB -0.527 37.953 38.460 0.033 0.000 0.968 111 Y HN -0.015 nan 8.280 nan 0.000 0.504 112 A N 0.143 123.131 122.820 0.280 0.000 1.898 112 A HA -0.031 4.279 4.320 -0.017 0.000 0.216 112 A C 2.422 180.012 177.584 0.009 0.000 1.181 112 A CA 1.755 53.919 52.037 0.212 0.000 0.620 112 A CB -1.476 17.596 19.000 0.121 0.000 0.819 112 A HN 0.614 nan 8.150 nan 0.000 0.442 113 A N -0.236 122.469 122.820 -0.192 0.000 2.015 113 A HA 0.212 4.522 4.320 -0.017 0.000 0.219 113 A C 2.414 179.934 177.584 -0.107 0.000 1.163 113 A CA 1.857 53.769 52.037 -0.210 0.000 0.646 113 A CB -0.799 17.997 19.000 -0.341 0.000 0.806 113 A HN 0.941 nan 8.150 nan 0.000 0.448 114 A N 0.214 122.985 122.820 -0.083 0.000 1.873 114 A HA -0.048 4.262 4.320 -0.017 0.000 0.215 114 A C 2.094 179.607 177.584 -0.117 0.000 1.186 114 A CA 1.485 53.467 52.037 -0.093 0.000 0.616 114 A CB -0.567 18.412 19.000 -0.034 0.000 0.823 114 A HN 0.480 nan 8.150 nan 0.000 0.442 115 I N -0.310 120.241 120.570 -0.033 0.000 2.252 115 I HA -0.158 4.002 4.170 -0.017 0.000 0.245 115 I C 2.702 178.789 176.117 -0.050 0.000 1.102 115 I CA 1.007 62.297 61.300 -0.016 0.000 1.385 115 I CB -0.727 37.243 38.000 -0.048 0.000 1.064 115 I HN 0.395 nan 8.210 nan 0.000 0.414 116 G N 0.829 109.628 108.800 -0.001 0.000 2.459 116 G HA2 -0.207 3.744 3.960 -0.017 0.000 0.217 116 G HA3 -0.207 3.744 3.960 -0.017 0.000 0.217 116 G C 1.741 176.615 174.900 -0.044 0.000 1.183 116 G CA 0.861 45.971 45.100 0.018 0.000 0.776 116 G HN 0.485 nan 8.290 nan 0.000 0.552 117 G N 0.940 109.691 108.800 -0.082 0.000 2.432 117 G HA2 0.065 4.015 3.960 -0.017 0.000 0.219 117 G HA3 0.065 4.015 3.960 -0.017 0.000 0.219 117 G C 1.996 176.792 174.900 -0.173 0.000 1.135 117 G CA 1.490 46.524 45.100 -0.110 0.000 0.767 117 G HN 0.669 nan 8.290 nan 0.000 0.550 118 A N 0.241 122.910 122.820 -0.252 0.000 1.902 118 A HA -0.010 4.300 4.320 -0.017 0.000 0.217 118 A C 2.504 179.962 177.584 -0.211 0.000 1.181 118 A CA 2.367 54.197 52.037 -0.346 0.000 0.623 118 A CB -0.807 17.896 19.000 -0.496 0.000 0.818 118 A HN 0.273 nan 8.150 nan 0.000 0.443 119 T N -0.027 114.440 114.554 -0.146 0.000 2.904 119 T HA 0.046 4.386 4.350 -0.017 0.000 0.267 119 T C 1.724 176.371 174.700 -0.088 0.000 1.059 119 T CA 1.172 63.203 62.100 -0.114 0.000 1.137 119 T CB -0.296 68.523 68.868 -0.082 0.000 0.879 119 T HN 0.415 nan 8.240 nan 0.000 0.467 120 I N 1.054 121.580 120.570 -0.073 0.000 2.353 120 I HA -0.114 4.046 4.170 -0.017 0.000 0.248 120 I C 2.569 178.652 176.117 -0.057 0.000 1.119 120 I CA 0.999 62.271 61.300 -0.046 0.000 1.417 120 I CB -0.541 37.443 38.000 -0.027 0.000 1.078 120 I HN 0.202 nan 8.210 nan 0.000 0.421 121 T N 0.950 115.451 114.554 -0.088 0.000 2.833 121 T HA -0.122 4.218 4.350 -0.017 0.000 0.269 121 T C 2.008 176.659 174.700 -0.082 0.000 1.054 121 T CA 1.348 63.395 62.100 -0.089 0.000 1.135 121 T CB -0.190 68.599 68.868 -0.131 0.000 0.869 121 T HN 0.462 nan 8.240 nan 0.000 0.466 122 A N 1.446 124.206 122.820 -0.100 0.000 1.872 122 A HA 0.304 4.614 4.320 -0.017 0.000 0.214 122 A C 2.686 180.229 177.584 -0.068 0.000 1.187 122 A CA 1.522 53.499 52.037 -0.100 0.000 0.614 122 A CB -1.158 17.760 19.000 -0.137 0.000 0.826 122 A HN 0.474 nan 8.150 nan 0.000 0.442 123 A N -0.808 121.978 122.820 -0.057 0.000 1.892 123 A HA -0.271 4.039 4.320 -0.017 0.000 0.218 123 A C 2.158 179.747 177.584 0.010 0.000 1.188 123 A CA 2.371 54.392 52.037 -0.027 0.000 0.631 123 A CB -0.626 18.365 19.000 -0.015 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.447 124 Q N -0.102 119.700 119.800 0.003 0.000 2.014 124 Q HA -0.200 4.130 4.340 -0.017 0.000 0.207 124 Q C 2.108 178.123 176.000 0.025 0.000 0.993 124 Q CA 2.466 58.280 55.803 0.018 0.000 0.850 124 Q CB -1.260 27.478 28.738 -0.001 0.000 0.916 124 Q HN 0.663 nan 8.270 nan 0.000 0.417 125 C N 0.081 119.383 119.300 0.003 0.000 2.396 125 C HA -0.158 4.293 4.460 -0.017 0.000 0.277 125 C C 2.453 177.462 174.990 0.031 0.000 1.231 125 C CA 0.565 59.588 59.018 0.008 0.000 1.775 125 C CB -1.322 26.412 27.740 -0.010 0.000 2.036 125 C HN 0.498 nan 8.230 nan 0.000 0.484 126 L N 1.123 122.367 121.223 0.035 0.000 2.083 126 L HA -0.088 4.242 4.340 -0.017 0.000 0.209 126 L C 2.390 179.369 176.870 0.181 0.000 1.083 126 L CA 1.959 56.839 54.840 0.067 0.000 0.752 126 L CB -1.293 40.769 42.059 0.005 0.000 0.899 126 L HN 0.528 nan 8.230 nan 0.000 0.433 127 I N -2.983 117.700 120.570 0.189 0.000 2.400 127 I HA -0.078 4.082 4.170 -0.017 0.000 0.248 127 I C 1.076 177.246 176.117 0.088 0.000 1.109 127 I CA 0.955 62.376 61.300 0.201 0.000 1.425 127 I CB -0.568 37.524 38.000 0.154 0.000 1.094 127 I HN 0.008 nan 8.210 nan 0.000 0.425 128 D N 2.103 122.540 120.400 0.061 0.000 2.355 128 D HA 0.077 4.707 4.640 -0.017 0.000 0.253 128 D C 1.814 178.135 176.300 0.036 0.000 1.187 128 D CA 1.011 55.031 54.000 0.033 0.000 0.900 128 D CB -0.130 40.683 40.800 0.022 0.000 0.915 128 D HN 0.691 nan 8.370 nan 0.000 0.516 129 G N 1.467 110.301 108.800 0.057 0.000 2.230 129 G HA2 -0.441 3.509 3.960 -0.017 0.000 0.270 129 G HA3 -0.441 3.509 3.960 -0.017 0.000 0.270 129 G C 1.003 175.927 174.900 0.039 0.000 0.987 129 G CA 0.846 45.979 45.100 0.054 0.000 0.664 129 G HN 0.462 nan 8.290 nan 0.000 0.539 130 M N -0.086 119.533 119.600 0.033 0.000 2.435 130 M HA 0.093 4.563 4.480 -0.017 0.000 0.262 130 M C 1.190 177.503 176.300 0.021 0.000 1.065 130 M CA 2.028 57.341 55.300 0.022 0.000 1.076 130 M CB -0.382 32.228 32.600 0.017 0.000 1.403 130 M HN 1.011 nan 8.290 nan 0.000 0.454 131 C N -3.605 115.711 119.300 0.026 0.000 3.259 131 C HA 0.481 4.931 4.460 -0.017 0.000 0.344 131 C C 0.370 175.373 174.990 0.023 0.000 1.401 131 C CA -1.070 57.959 59.018 0.019 0.000 1.219 131 C CB 1.441 29.185 27.740 0.007 0.000 1.521 131 C HN 0.280 nan 8.230 nan 0.000 0.455 132 K N -0.235 120.172 120.400 0.012 0.000 2.370 132 K HA 0.571 4.881 4.320 -0.017 0.000 0.194 132 K C -0.200 176.391 176.600 -0.015 0.000 1.070 132 K CA 0.684 56.978 56.287 0.012 0.000 0.998 132 K CB 0.507 33.016 32.500 0.014 0.000 0.911 132 K HN 0.717 nan 8.250 nan 0.000 0.533 133 V N 0.898 120.795 119.914 -0.029 0.000 2.686 133 V HA 0.737 4.847 4.120 -0.017 0.000 0.306 133 V C -1.307 174.743 176.094 -0.075 0.000 1.065 133 V CA -1.083 61.180 62.300 -0.062 0.000 0.894 133 V CB 1.632 33.417 31.823 -0.064 0.000 1.004 133 V HN 0.102 nan 8.190 nan 0.000 0.424 134 A N 5.731 128.481 122.820 -0.116 0.000 2.343 134 A HA 0.926 5.236 4.320 -0.017 0.000 0.308 134 A C -0.927 176.515 177.584 -0.237 0.000 1.092 134 A CA -0.478 51.478 52.037 -0.135 0.000 0.751 134 A CB 0.915 19.847 19.000 -0.114 0.000 1.203 134 A HN 0.764 nan 8.150 nan 0.000 0.452 135 I N 2.146 122.546 120.570 -0.283 0.000 2.404 135 I HA 0.400 4.560 4.170 -0.017 0.000 0.293 135 I C -0.267 175.525 176.117 -0.543 0.000 0.992 135 I CA -0.638 60.344 61.300 -0.530 0.000 1.149 135 I CB 2.076 39.713 38.000 -0.605 0.000 1.315 135 I HN 0.663 nan 8.210 nan 0.000 0.446 136 N N 5.232 123.559 118.700 -0.620 0.000 2.710 136 N HA 0.205 4.935 4.740 -0.017 0.000 0.244 136 N C -0.182 175.084 175.510 -0.405 0.000 1.321 136 N CA -0.629 52.175 53.050 -0.410 0.000 0.758 136 N CB 0.448 38.782 38.487 -0.255 0.000 1.284 136 N HN 0.569 nan 8.380 nan 0.000 0.530 137 W N 1.285 122.371 121.300 -0.356 0.000 2.392 137 W HA -0.022 4.628 4.660 -0.017 0.000 0.279 137 W C 1.599 177.824 176.519 -0.490 0.000 1.225 137 W CA 0.181 57.183 57.345 -0.573 0.000 1.233 137 W CB 0.241 29.407 29.460 -0.491 0.000 1.122 137 W HN 0.386 nan 8.180 nan 0.000 0.561 138 S N -0.182 115.452 115.700 -0.109 0.000 2.607 138 S HA 0.115 4.575 4.470 -0.017 0.000 0.224 138 S C 1.074 175.447 174.600 -0.378 0.000 0.969 138 S CA 0.481 58.553 58.200 -0.214 0.000 0.927 138 S CB -0.480 62.552 63.200 -0.280 0.000 0.772 138 S HN 0.250 nan 8.310 nan 0.000 0.533 139 G N -0.326 108.277 108.800 -0.329 0.000 2.671 139 G HA2 0.519 4.469 3.960 -0.017 0.000 0.275 139 G HA3 0.519 4.469 3.960 -0.017 0.000 0.275 139 G C 0.510 175.211 174.900 -0.332 0.000 1.368 139 G CA -0.239 44.637 45.100 -0.373 0.000 1.044 139 G HN 0.637 nan 8.290 nan 0.000 0.543 140 G N -2.235 106.473 108.800 -0.153 0.000 2.173 140 G HA2 -0.197 3.753 3.960 -0.017 0.000 0.174 140 G HA3 -0.197 3.753 3.960 -0.017 0.000 0.174 140 G C 0.231 175.276 174.900 0.241 0.000 1.025 140 G CA -0.076 45.022 45.100 -0.004 0.000 0.706 140 G HN 0.563 nan 8.290 nan 0.000 0.499 141 W N 1.821 123.175 121.300 0.089 0.000 1.303 141 W HA 0.287 4.939 4.660 -0.013 0.000 0.478 141 W C 1.779 178.417 176.519 0.198 0.000 0.604 141 W CA -0.242 57.202 57.345 0.166 0.000 2.319 141 W CB -0.300 29.279 29.460 0.198 0.000 1.443 141 W HN 0.706 nan 8.180 nan 0.000 0.249 142 H N -2.518 116.694 119.070 0.237 0.000 2.559 142 H HA -0.086 4.461 4.556 -0.016 0.000 0.273 142 H C 1.326 176.626 175.328 -0.045 0.000 1.000 142 H CA 0.556 56.631 56.048 0.044 0.000 1.195 142 H CB 0.155 29.953 29.762 0.059 0.000 1.368 142 H HN 0.318 nan 8.280 nan 0.000 0.592 143 H N 1.149 120.293 119.070 0.124 0.000 2.525 143 H HA 0.319 4.865 4.556 -0.015 0.000 0.275 143 H C 1.249 176.577 175.328 0.000 0.000 0.984 143 H CA 0.443 56.463 56.048 -0.047 0.000 1.264 143 H CB -0.116 29.643 29.762 -0.004 0.000 1.432 143 H HN 0.492 nan 8.280 nan 0.000 0.549 144 A N 2.702 125.625 122.820 0.172 0.000 2.587 144 A HA 0.056 4.366 4.320 -0.017 0.000 0.235 144 A C 0.531 178.252 177.584 0.229 0.000 1.044 144 A CA 0.194 52.339 52.037 0.179 0.000 0.754 144 A CB 0.312 19.494 19.000 0.302 0.000 0.968 144 A HN 0.074 nan 8.150 nan 0.000 0.509 145 K N 1.402 121.866 120.400 0.107 0.000 2.132 145 K HA 0.207 4.517 4.320 -0.017 0.000 0.241 145 K C 1.304 177.836 176.600 -0.113 0.000 1.000 145 K CA -0.287 56.024 56.287 0.039 0.000 0.911 145 K CB 0.928 33.387 32.500 -0.068 0.000 1.093 145 K HN 0.778 nan 8.250 nan 0.000 0.460 146 K N 0.097 120.228 120.400 -0.447 0.000 2.103 146 K HA -0.171 4.139 4.320 -0.017 0.000 0.207 146 K C 0.161 176.506 176.600 -0.425 0.000 1.048 146 K CA 2.095 57.807 56.287 -0.958 0.000 0.930 146 K CB -0.046 31.973 32.500 -0.802 0.000 0.716 146 K HN 0.548 nan 8.250 nan 0.000 0.444 147 D N -0.222 119.956 120.400 -0.370 0.000 2.908 147 D HA 0.203 4.833 4.640 -0.017 0.000 0.361 147 D C -1.114 174.933 176.300 -0.422 0.000 1.416 147 D CA -0.450 53.321 54.000 -0.383 0.000 0.796 147 D CB 0.239 41.019 40.800 -0.033 0.000 1.185 147 D HN 0.413 nan 8.370 nan 0.000 0.451 148 E N 0.222 119.956 120.200 -0.777 0.000 2.647 148 E HA 0.465 4.805 4.350 -0.017 0.000 0.320 148 E C -1.345 175.099 176.600 -0.260 0.000 0.951 148 E CA -0.592 55.620 56.400 -0.313 0.000 0.809 148 E CB 1.582 31.247 29.700 -0.058 0.000 1.295 148 E HN 0.189 nan 8.360 nan 0.000 0.407 149 A N 2.489 125.300 122.820 -0.016 0.000 2.406 149 A HA 0.646 4.956 4.320 -0.017 0.000 0.243 149 A C -0.122 177.390 177.584 -0.119 0.000 1.082 149 A CA 0.337 52.357 52.037 -0.029 0.000 0.786 149 A CB 1.189 20.208 19.000 0.031 0.000 1.029 149 A HN 0.403 nan 8.150 nan 0.000 0.495 150 S N -0.896 114.675 115.700 -0.214 0.000 2.560 150 S HA 0.494 4.954 4.470 -0.017 0.000 0.283 150 S C 0.085 174.505 174.600 -0.300 0.000 1.141 150 S CA 0.664 58.750 58.200 -0.190 0.000 0.902 150 S CB 0.563 63.742 63.200 -0.035 0.000 1.104 150 S HN 2.695 nan 8.310 nan 0.000 0.454 151 G N 2.874 111.313 108.800 -0.602 0.000 2.356 151 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.296 151 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.296 151 G C 0.381 174.811 174.900 -0.783 0.000 1.022 151 G CA 0.619 45.085 45.100 -1.056 0.000 0.961 151 G HN 1.647 nan 8.290 nan 0.000 0.510 152 F N -4.152 115.462 119.950 -0.560 0.000 2.988 152 F HA -0.236 4.282 4.527 -0.014 0.000 0.287 152 F C 1.226 176.455 175.800 -0.951 0.000 0.781 152 F CA -0.119 57.485 58.000 -0.660 0.000 1.221 152 F CB -2.183 36.550 39.000 -0.444 0.000 1.392 152 F HN 0.507 nan 8.300 nan 0.000 0.425 153 C N 0.436 119.279 119.300 -0.763 0.000 2.298 153 C HA 0.561 5.011 4.460 -0.017 0.000 0.323 153 C C 1.370 176.047 174.990 -0.521 0.000 1.284 153 C CA -0.417 58.167 59.018 -0.723 0.000 1.577 153 C CB 0.049 27.613 27.740 -0.293 0.000 2.249 153 C HN 0.386 nan 8.230 nan 0.000 0.497 154 Y N 1.599 121.858 120.300 -0.069 0.000 2.481 154 Y HA 0.463 5.002 4.550 -0.017 0.000 0.258 154 Y C 0.411 176.414 175.900 0.171 0.000 1.103 154 Y CA -0.167 58.004 58.100 0.118 0.000 1.287 154 Y CB 0.153 38.674 38.460 0.101 0.000 1.108 154 Y HN 0.539 nan 8.280 nan 0.000 0.529 155 L N -0.015 121.422 121.223 0.357 0.000 2.434 155 L HA 0.482 4.812 4.340 -0.017 0.000 0.260 155 L C -1.212 175.995 176.870 0.562 0.000 0.983 155 L CA -0.681 54.388 54.840 0.382 0.000 0.820 155 L CB 1.900 44.161 42.059 0.337 0.000 1.361 155 L HN -0.147 nan 8.230 nan 0.000 0.410 156 N N 2.434 121.558 118.700 0.707 0.000 2.699 156 N HA 0.115 4.845 4.740 -0.017 0.000 0.232 156 N C 0.129 175.760 175.510 0.201 0.000 1.027 156 N CA -0.109 53.163 53.050 0.370 0.000 0.920 156 N CB 0.741 39.310 38.487 0.137 0.000 1.148 156 N HN 0.824 nan 8.380 nan 0.000 0.509 157 D N 2.296 122.833 120.400 0.229 0.000 2.117 157 D HA -0.189 4.441 4.640 -0.017 0.000 0.197 157 D C 1.393 177.701 176.300 0.013 0.000 0.987 157 D CA 0.743 54.802 54.000 0.099 0.000 0.829 157 D CB -0.160 40.671 40.800 0.052 0.000 0.961 157 D HN 0.377 nan 8.370 nan 0.000 0.460 158 A N 1.260 124.088 122.820 0.013 0.000 1.892 158 A HA -0.147 4.163 4.320 -0.017 0.000 0.218 158 A C 2.722 180.226 177.584 -0.133 0.000 1.188 158 A CA 2.160 54.164 52.037 -0.053 0.000 0.631 158 A CB -1.004 17.962 19.000 -0.057 0.000 0.822 158 A HN 0.220 nan 8.150 nan 0.000 0.447 159 V N 0.088 119.880 119.914 -0.204 0.000 2.270 159 V HA -0.246 3.864 4.120 -0.017 0.000 0.245 159 V C 2.529 178.533 176.094 -0.151 0.000 1.043 159 V CA 1.904 64.049 62.300 -0.258 0.000 1.014 159 V CB -0.805 30.488 31.823 -0.883 0.000 0.645 159 V HN 0.584 nan 8.190 nan 0.000 0.447 160 L N 0.446 121.582 121.223 -0.144 0.000 2.189 160 L HA -0.151 4.179 4.340 -0.017 0.000 0.214 160 L C 2.449 179.318 176.870 -0.002 0.000 1.097 160 L CA 1.587 56.413 54.840 -0.024 0.000 0.764 160 L CB -0.975 41.109 42.059 0.041 0.000 0.900 160 L HN 0.510 nan 8.230 nan 0.000 0.436 161 G N -0.076 108.709 108.800 -0.024 0.000 2.411 161 G HA2 -0.099 3.851 3.960 -0.017 0.000 0.213 161 G HA3 -0.099 3.851 3.960 -0.017 0.000 0.213 161 G C 1.570 176.458 174.900 -0.020 0.000 1.166 161 G CA 0.179 45.264 45.100 -0.025 0.000 0.802 161 G HN 0.235 nan 8.290 nan 0.000 0.533 162 I N 0.657 121.206 120.570 -0.035 0.000 2.226 162 I HA -0.108 4.052 4.170 -0.017 0.000 0.245 162 I C 2.622 178.746 176.117 0.013 0.000 1.100 162 I CA 0.659 61.917 61.300 -0.070 0.000 1.374 162 I CB -0.163 37.694 38.000 -0.238 0.000 1.057 162 I HN 0.084 nan 8.210 nan 0.000 0.413 163 L N 0.234 121.520 121.223 0.106 0.000 2.127 163 L HA -0.231 4.099 4.340 -0.017 0.000 0.211 163 L C 2.684 179.610 176.870 0.094 0.000 1.089 163 L CA 1.117 56.041 54.840 0.141 0.000 0.757 163 L CB -0.544 41.600 42.059 0.141 0.000 0.899 163 L HN 0.252 nan 8.230 nan 0.000 0.434 164 R N 0.714 121.254 120.500 0.066 0.000 2.093 164 R HA -0.052 4.279 4.340 -0.017 0.000 0.224 164 R C 2.047 178.401 176.300 0.090 0.000 1.101 164 R CA 1.219 57.357 56.100 0.064 0.000 0.979 164 R CB -0.482 29.843 30.300 0.041 0.000 0.877 164 R HN 0.248 nan 8.270 nan 0.000 0.441 165 L N 0.298 121.574 121.223 0.088 0.000 2.275 165 L HA -0.019 4.311 4.340 -0.017 0.000 0.215 165 L C 2.055 179.072 176.870 0.246 0.000 1.119 165 L CA 0.663 55.602 54.840 0.166 0.000 0.790 165 L CB -0.282 41.795 42.059 0.030 0.000 0.919 165 L HN 0.068 nan 8.230 nan 0.000 0.443 166 R N 0.323 120.910 120.500 0.145 0.000 2.293 166 R HA -0.078 4.252 4.340 -0.017 0.000 0.219 166 R C 2.139 178.504 176.300 0.108 0.000 1.091 166 R CA 0.760 56.939 56.100 0.131 0.000 1.004 166 R CB -0.374 29.991 30.300 0.108 0.000 0.865 166 R HN 0.443 nan 8.270 nan 0.000 0.469 167 R N 0.089 120.650 120.500 0.101 0.000 2.092 167 R HA -0.057 4.273 4.340 -0.017 0.000 0.231 167 R C 1.599 177.905 176.300 0.010 0.000 1.119 167 R CA 1.003 57.135 56.100 0.054 0.000 0.970 167 R CB 0.124 30.454 30.300 0.050 0.000 0.864 167 R HN 0.006 nan 8.270 nan 0.000 0.440 168 K N 0.390 120.791 120.400 0.001 0.000 2.467 168 K HA 0.137 4.447 4.320 -0.017 0.000 0.231 168 K C 0.552 177.027 176.600 -0.209 0.000 1.065 168 K CA 0.125 56.281 56.287 -0.219 0.000 1.004 168 K CB -0.763 31.405 32.500 -0.554 0.000 1.309 168 K HN -0.108 nan 8.250 nan 0.000 0.462 169 F N 3.572 123.527 119.950 0.009 0.000 2.604 169 F HA -0.096 4.421 4.527 -0.017 0.000 0.390 169 F C 1.650 177.456 175.800 0.010 0.000 1.053 169 F CA 0.488 58.494 58.000 0.010 0.000 1.256 169 F CB 0.055 39.068 39.000 0.021 0.000 0.996 169 F HN 0.183 nan 8.300 nan 0.000 0.564 170 E N 2.446 122.720 120.200 0.124 0.000 2.385 170 E HA 0.041 4.382 4.350 -0.017 0.000 0.194 170 E C 0.310 176.968 176.600 0.097 0.000 1.013 170 E CA 0.529 56.973 56.400 0.074 0.000 0.866 170 E CB 0.219 29.927 29.700 0.013 0.000 0.832 170 E HN 0.564 nan 8.360 nan 0.000 0.500 171 R N 0.584 121.165 120.500 0.136 0.000 2.518 171 R HA 0.398 4.728 4.340 -0.017 0.000 0.296 171 R C -0.929 175.547 176.300 0.292 0.000 1.080 171 R CA -0.528 55.683 56.100 0.186 0.000 0.922 171 R CB 1.279 31.479 30.300 -0.167 0.000 1.184 171 R HN -0.114 nan 8.270 nan 0.000 0.445 172 I N 2.996 123.740 120.570 0.290 0.000 2.525 172 I HA 0.351 4.511 4.170 -0.017 0.000 0.301 172 I C -0.595 175.630 176.117 0.180 0.000 0.992 172 I CA -0.859 60.535 61.300 0.157 0.000 1.162 172 I CB 1.562 39.548 38.000 -0.022 0.000 1.332 172 I HN 0.349 nan 8.210 nan 0.000 0.458 173 L N 6.685 127.996 121.223 0.146 0.000 2.325 173 L HA 0.477 4.807 4.340 -0.017 0.000 0.281 173 L C -1.562 175.375 176.870 0.112 0.000 1.004 173 L CA -0.475 54.418 54.840 0.087 0.000 0.823 173 L CB 0.938 43.107 42.059 0.182 0.000 1.236 173 L HN 0.500 nan 8.230 nan 0.000 0.415 174 Y N 5.269 125.538 120.300 -0.051 0.000 2.331 174 Y HA 0.676 5.216 4.550 -0.017 0.000 0.338 174 Y C -1.164 174.763 175.900 0.045 0.000 0.976 174 Y CA -0.821 57.272 58.100 -0.013 0.000 1.137 174 Y CB 1.452 39.889 38.460 -0.039 0.000 1.172 174 Y HN 0.374 nan 8.280 nan 0.000 0.478 175 V N 6.938 126.577 119.914 -0.457 0.000 2.326 175 V HA 0.199 4.309 4.120 -0.017 0.000 0.281 175 V C -0.696 175.082 176.094 -0.526 0.000 1.015 175 V CA -0.878 61.210 62.300 -0.353 0.000 0.823 175 V CB 1.260 33.028 31.823 -0.093 0.000 1.009 175 V HN 0.712 nan 8.190 nan 0.000 0.436 176 D N 4.780 124.894 120.400 -0.477 0.000 2.317 176 D HA 0.348 4.978 4.640 -0.017 0.000 0.234 176 D C 0.338 176.683 176.300 0.076 0.000 1.112 176 D CA -0.154 53.722 54.000 -0.205 0.000 0.840 176 D CB 1.719 42.551 40.800 0.053 0.000 1.078 176 D HN 0.455 nan 8.370 nan 0.000 0.486 177 L N 3.134 124.430 121.223 0.121 0.000 2.857 177 L HA 0.195 4.525 4.340 -0.017 0.000 0.249 177 L C 0.749 177.782 176.870 0.271 0.000 1.172 177 L CA -0.419 54.566 54.840 0.242 0.000 0.980 177 L CB 0.206 42.410 42.059 0.242 0.000 1.299 177 L HN 0.327 nan 8.230 nan 0.000 0.535 178 D N 0.113 120.669 120.400 0.260 0.000 2.361 178 D HA -0.032 4.598 4.640 -0.017 0.000 0.239 178 D C 1.168 177.637 176.300 0.282 0.000 1.200 178 D CA -0.199 53.965 54.000 0.273 0.000 0.915 178 D CB 1.191 42.151 40.800 0.266 0.000 1.170 178 D HN -0.050 nan 8.370 nan 0.000 0.444 179 L N 1.744 123.063 121.223 0.159 0.000 2.191 179 L HA 0.001 4.331 4.340 -0.017 0.000 0.212 179 L C 0.085 176.963 176.870 0.013 0.000 1.103 179 L CA 1.695 56.460 54.840 -0.126 0.000 0.769 179 L CB -0.580 41.288 42.059 -0.318 0.000 0.908 179 L HN 0.467 nan 8.230 nan 0.000 0.438 180 H N -1.814 117.546 119.070 0.483 0.000 2.496 180 H HA 0.265 4.811 4.556 -0.016 0.000 0.342 180 H C -0.373 175.266 175.328 0.518 0.000 1.170 180 H CA -0.508 55.879 56.048 0.564 0.000 1.274 180 H CB 0.395 30.541 29.762 0.641 0.000 1.538 180 H HN 0.125 nan 8.280 nan 0.000 0.542 181 H N 0.836 120.071 119.070 0.275 0.000 2.848 181 H HA 0.073 4.618 4.556 -0.017 0.000 0.317 181 H C 0.448 175.793 175.328 0.029 0.000 1.046 181 H CA -0.520 55.444 56.048 -0.141 0.000 1.470 181 H CB 0.512 29.878 29.762 -0.659 0.000 1.483 181 H HN 0.940 nan 8.280 nan 0.000 0.548 182 G N 4.992 113.774 108.800 -0.029 0.000 3.197 182 G HA2 -0.127 3.823 3.960 -0.017 0.000 0.257 182 G HA3 -0.127 3.823 3.960 -0.017 0.000 0.257 182 G C 1.009 175.619 174.900 -0.483 0.000 0.835 182 G CA 0.019 45.027 45.100 -0.152 0.000 2.001 182 G HN 0.867 nan 8.290 nan 0.000 0.625 183 D N 1.240 121.109 120.400 -0.886 0.000 2.116 183 D HA -0.179 4.451 4.640 -0.017 0.000 0.193 183 D C 2.285 178.444 176.300 -0.235 0.000 0.998 183 D CA 1.450 55.022 54.000 -0.714 0.000 0.836 183 D CB -0.944 39.597 40.800 -0.432 0.000 0.951 183 D HN 0.258 nan 8.370 nan 0.000 0.449 184 G N 0.690 109.410 108.800 -0.133 0.000 2.529 184 G HA2 -0.273 3.677 3.960 -0.017 0.000 0.219 184 G HA3 -0.273 3.677 3.960 -0.017 0.000 0.219 184 G C 1.923 176.805 174.900 -0.031 0.000 1.177 184 G CA 2.044 47.130 45.100 -0.022 0.000 0.773 184 G HN 0.357 nan 8.290 nan 0.000 0.573 185 V N 0.590 120.465 119.914 -0.066 0.000 2.667 185 V HA -0.078 4.032 4.120 -0.017 0.000 0.252 185 V C 2.455 178.568 176.094 0.031 0.000 1.065 185 V CA 2.009 64.240 62.300 -0.115 0.000 1.083 185 V CB -0.188 31.423 31.823 -0.353 0.000 0.692 185 V HN 0.595 nan 8.190 nan 0.000 0.468 186 E N 0.527 120.759 120.200 0.054 0.000 2.046 186 E HA -0.239 4.101 4.350 -0.017 0.000 0.190 186 E C 1.837 178.481 176.600 0.073 0.000 0.982 186 E CA 1.474 57.949 56.400 0.125 0.000 0.800 186 E CB -0.055 29.732 29.700 0.145 0.000 0.756 186 E HN 0.577 nan 8.360 nan 0.000 0.449 187 D N 0.743 121.156 120.400 0.021 0.000 2.133 187 D HA -0.194 4.436 4.640 -0.017 0.000 0.195 187 D C 1.842 178.150 176.300 0.014 0.000 0.997 187 D CA 1.394 55.403 54.000 0.016 0.000 0.840 187 D CB -0.495 40.318 40.800 0.022 0.000 0.947 187 D HN 0.322 nan 8.370 nan 0.000 0.452 188 A N 0.020 122.805 122.820 -0.058 0.000 1.917 188 A HA -0.172 4.138 4.320 -0.017 0.000 0.219 188 A C 1.664 178.953 177.584 -0.492 0.000 1.182 188 A CA 1.274 53.152 52.037 -0.265 0.000 0.633 188 A CB -0.734 17.895 19.000 -0.618 0.000 0.819 188 A HN 0.281 nan 8.150 nan 0.000 0.448 189 F N -0.332 119.648 119.950 0.049 0.000 2.682 189 F HA 0.109 4.627 4.527 -0.015 0.000 0.308 189 F C 2.158 177.989 175.800 0.051 0.000 1.093 189 F CA 0.424 58.459 58.000 0.058 0.000 1.244 189 F CB 0.054 39.062 39.000 0.014 0.000 1.052 189 F HN 0.233 nan 8.300 nan 0.000 0.573 190 S N -0.271 115.490 115.700 0.101 0.000 2.512 190 S HA -0.230 4.230 4.470 -0.017 0.000 0.253 190 S C 1.177 175.620 174.600 -0.262 0.000 0.984 190 S CA 1.318 59.460 58.200 -0.098 0.000 0.962 190 S CB -0.898 62.148 63.200 -0.257 0.000 0.747 190 S HN 0.368 nan 8.310 nan 0.000 0.525 191 F N 0.893 120.898 119.950 0.090 0.000 2.682 191 F HA 0.401 4.917 4.527 -0.018 0.000 0.308 191 F C 1.208 177.044 175.800 0.059 0.000 1.093 191 F CA -0.149 57.891 58.000 0.067 0.000 1.244 191 F CB 0.666 39.691 39.000 0.042 0.000 1.052 191 F HN 0.230 nan 8.300 nan 0.000 0.573 192 T N -1.382 113.302 114.554 0.217 0.000 2.950 192 T HA 0.387 4.727 4.350 -0.017 0.000 0.288 192 T C 0.940 175.603 174.700 -0.061 0.000 1.035 192 T CA -0.006 62.161 62.100 0.112 0.000 1.028 192 T CB 1.508 70.483 68.868 0.178 0.000 1.109 192 T HN 0.022 nan 8.240 nan 0.000 0.514 193 S N 1.360 116.910 115.700 -0.250 0.000 2.559 193 S HA 0.277 4.737 4.470 -0.017 0.000 0.226 193 S C 1.390 175.878 174.600 -0.188 0.000 1.000 193 S CA -0.550 57.182 58.200 -0.780 0.000 0.948 193 S CB 0.062 62.547 63.200 -1.192 0.000 0.870 193 S HN 0.581 nan 8.310 nan 0.000 0.497 194 K N 1.233 121.632 120.400 -0.001 0.000 2.217 194 K HA 0.242 4.552 4.320 -0.017 0.000 0.202 194 K C 0.169 176.893 176.600 0.207 0.000 1.051 194 K CA 0.486 56.847 56.287 0.125 0.000 0.952 194 K CB 0.047 32.600 32.500 0.088 0.000 0.736 194 K HN 0.339 nan 8.250 nan 0.000 0.453 195 V N 1.455 121.408 119.914 0.065 0.000 2.735 195 V HA 0.389 4.499 4.120 -0.017 0.000 0.310 195 V C -0.637 175.357 176.094 -0.167 0.000 1.061 195 V CA -0.828 61.401 62.300 -0.119 0.000 0.913 195 V CB 2.042 33.524 31.823 -0.568 0.000 1.005 195 V HN 0.097 nan 8.190 nan 0.000 0.428 196 M N 4.638 124.029 119.600 -0.347 0.000 2.190 196 M HA 0.568 5.038 4.480 -0.017 0.000 0.312 196 M C -0.241 175.993 176.300 -0.109 0.000 0.990 196 M CA -0.222 54.872 55.300 -0.343 0.000 0.927 196 M CB 1.817 33.881 32.600 -0.894 0.000 1.571 196 M HN 0.846 nan 8.290 nan 0.000 0.427 197 T N 2.180 116.762 114.554 0.046 0.000 2.837 197 T HA 0.686 5.026 4.350 -0.017 0.000 0.285 197 T C -0.696 174.087 174.700 0.138 0.000 0.984 197 T CA -0.657 61.571 62.100 0.214 0.000 1.049 197 T CB 1.109 70.164 68.868 0.312 0.000 0.947 197 T HN 0.481 nan 8.240 nan 0.000 0.472 198 V N 3.139 123.123 119.914 0.117 0.000 2.462 198 V HA 0.567 4.677 4.120 -0.017 0.000 0.288 198 V C -0.100 176.046 176.094 0.087 0.000 1.020 198 V CA -0.819 61.522 62.300 0.069 0.000 0.857 198 V CB 1.413 33.248 31.823 0.020 0.000 1.013 198 V HN 1.068 nan 8.190 nan 0.000 0.431 199 S N 5.290 121.107 115.700 0.195 0.000 2.478 199 S HA 0.769 5.229 4.470 -0.017 0.000 0.312 199 S C -0.948 173.792 174.600 0.233 0.000 1.094 199 S CA -0.451 57.947 58.200 0.331 0.000 1.081 199 S CB 0.966 64.560 63.200 0.656 0.000 1.007 199 S HN 0.496 nan 8.310 nan 0.000 0.475 200 L N 6.812 128.145 121.223 0.184 0.000 2.297 200 L HA 0.485 4.815 4.340 -0.017 0.000 0.277 200 L C -0.481 176.540 176.870 0.251 0.000 1.040 200 L CA -0.181 54.692 54.840 0.055 0.000 0.867 200 L CB 0.380 42.461 42.059 0.037 0.000 1.244 200 L HN 0.799 nan 8.230 nan 0.000 0.433 201 H N -0.028 119.230 119.070 0.312 0.000 2.717 201 H HA 0.519 5.066 4.556 -0.016 0.000 0.366 201 H C -0.433 175.094 175.328 0.333 0.000 1.132 201 H CA -1.466 54.785 56.048 0.338 0.000 1.180 201 H CB 0.892 30.875 29.762 0.367 0.000 1.678 201 H HN 0.309 nan 8.280 nan 0.000 0.537 202 K N 2.296 122.884 120.400 0.313 0.000 2.484 202 K HA 0.115 4.425 4.320 -0.017 0.000 0.280 202 K C -1.454 175.300 176.600 0.257 0.000 1.013 202 K CA -0.028 56.369 56.287 0.184 0.000 1.029 202 K CB 0.181 32.466 32.500 -0.357 0.000 0.902 202 K HN 0.585 nan 8.250 nan 0.000 0.481 203 F N 3.697 123.697 119.950 0.084 0.000 2.536 203 F HA 0.453 4.970 4.527 -0.016 0.000 0.322 203 F C -1.186 174.632 175.800 0.029 0.000 1.144 203 F CA -0.201 57.876 58.000 0.129 0.000 0.924 203 F CB 1.916 41.012 39.000 0.160 0.000 1.181 203 F HN 0.612 nan 8.300 nan 0.000 0.438 204 S N 5.832 121.296 115.700 -0.393 0.000 2.543 204 S HA 0.558 5.018 4.470 -0.017 0.000 0.274 204 S C -3.102 171.331 174.600 -0.278 0.000 1.149 204 S CA -1.136 56.924 58.200 -0.232 0.000 0.866 204 S CB 1.607 64.746 63.200 -0.101 0.000 1.111 204 S HN 0.394 nan 8.310 nan 0.000 0.457 205 P HA 0.299 nan 4.420 nan 0.000 0.260 205 P C 0.561 177.838 177.300 -0.038 0.000 1.185 205 P CA 1.446 64.478 63.100 -0.113 0.000 0.763 205 P CB 0.134 31.808 31.700 -0.043 0.000 0.776 206 G N 2.153 110.931 108.800 -0.036 0.000 2.171 206 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.238 206 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.238 206 G C -0.439 174.525 174.900 0.106 0.000 1.039 206 G CA -0.565 44.546 45.100 0.019 0.000 0.759 206 G HN 0.518 nan 8.290 nan 0.000 0.501 207 F N 0.365 120.273 119.950 -0.071 0.000 2.507 207 F HA 0.698 5.215 4.527 -0.016 0.000 0.328 207 F C 0.178 175.996 175.800 0.030 0.000 1.136 207 F CA -2.174 55.831 58.000 0.008 0.000 0.930 207 F CB 0.866 39.859 39.000 -0.011 0.000 1.166 207 F HN 0.140 nan 8.300 nan 0.000 0.436 208 F N 9.006 128.677 119.950 -0.465 0.000 2.607 208 F HA 0.233 4.749 4.527 -0.019 0.000 0.374 208 F C -1.446 174.279 175.800 -0.126 0.000 1.104 208 F CA -1.209 56.583 58.000 -0.347 0.000 1.296 208 F CB 0.853 39.564 39.000 -0.483 0.000 1.085 208 F HN 0.382 nan 8.300 nan 0.000 0.584 209 P HA 0.188 nan 4.420 nan 0.000 0.261 209 P C 0.793 177.745 177.300 -0.580 0.000 1.268 209 P CA 1.178 63.434 63.100 -1.405 0.000 0.833 209 P CB 0.539 31.398 31.700 -1.401 0.000 1.231 210 G N 0.110 108.744 108.800 -0.278 0.000 2.383 210 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.229 210 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.229 210 G C 0.558 175.390 174.900 -0.115 0.000 1.089 210 G CA 0.513 45.486 45.100 -0.212 0.000 0.640 210 G HN 0.611 nan 8.290 nan 0.000 0.510 211 T N -1.954 112.600 114.554 -0.001 0.000 2.770 211 T HA 0.598 4.938 4.350 -0.017 0.000 0.281 211 T C 1.561 176.362 174.700 0.169 0.000 0.981 211 T CA 1.027 63.220 62.100 0.156 0.000 0.955 211 T CB 1.462 70.427 68.868 0.163 0.000 1.060 211 T HN 2.267 nan 8.240 nan 0.000 0.531 212 G N -0.023 108.708 108.800 -0.115 0.000 2.135 212 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.183 212 G HA3 -0.143 3.807 3.960 -0.017 0.000 0.183 212 G C -0.211 174.563 174.900 -0.209 0.000 1.004 212 G CA 0.014 44.742 45.100 -0.621 0.000 0.677 212 G HN 1.023 nan 8.290 nan 0.000 0.512 213 D N -0.590 119.585 120.400 -0.374 0.000 2.369 213 D HA 0.291 4.921 4.640 -0.017 0.000 0.241 213 D C 1.688 177.673 176.300 -0.524 0.000 1.271 213 D CA 0.297 53.742 54.000 -0.925 0.000 0.942 213 D CB 1.381 41.774 40.800 -0.679 0.000 1.129 213 D HN 0.331 nan 8.370 nan 0.000 0.476 214 V N 1.477 121.057 119.914 -0.557 0.000 2.667 214 V HA -0.167 3.943 4.120 -0.017 0.000 0.252 214 V C 2.083 177.888 176.094 -0.481 0.000 1.065 214 V CA 2.545 64.564 62.300 -0.468 0.000 1.083 214 V CB -0.564 30.945 31.823 -0.524 0.000 0.692 214 V HN 0.661 nan 8.190 nan 0.000 0.468 215 S N -0.348 115.062 115.700 -0.482 0.000 2.474 215 S HA -0.127 4.333 4.470 -0.017 0.000 0.235 215 S C 0.962 175.462 174.600 -0.167 0.000 0.997 215 S CA 0.754 58.759 58.200 -0.324 0.000 0.949 215 S CB -0.564 62.510 63.200 -0.209 0.000 0.766 215 S HN 0.720 nan 8.310 nan 0.000 0.517 216 D N 1.730 122.021 120.400 -0.182 0.000 2.339 216 D HA 0.254 4.884 4.640 -0.017 0.000 0.256 216 D C 0.744 176.980 176.300 -0.107 0.000 1.214 216 D CA 0.069 53.997 54.000 -0.121 0.000 0.877 216 D CB 1.405 42.139 40.800 -0.109 0.000 1.111 216 D HN 0.211 nan 8.370 nan 0.000 0.478 217 V N 1.148 120.988 119.914 -0.124 0.000 3.392 217 V HA 0.627 4.737 4.120 -0.017 0.000 0.294 217 V C 0.770 176.774 176.094 -0.149 0.000 1.561 217 V CA 0.350 62.564 62.300 -0.143 0.000 1.056 217 V CB -0.171 31.497 31.823 -0.258 0.000 0.882 217 V HN 0.793 nan 8.190 nan 0.000 0.440 218 G N 0.807 109.516 108.800 -0.152 0.000 2.384 218 G HA2 0.244 4.195 3.960 -0.017 0.000 0.668 218 G HA3 0.244 4.195 3.960 -0.017 0.000 0.668 218 G C -1.713 173.042 174.900 -0.241 0.000 1.280 218 G CA -0.345 44.650 45.100 -0.175 0.000 0.992 218 G HN 0.424 nan 8.290 nan 0.000 0.512 219 L N 0.509 121.521 121.223 -0.351 0.000 2.376 219 L HA 0.836 5.166 4.340 -0.017 0.000 0.258 219 L C 1.578 178.451 176.870 0.006 0.000 1.013 219 L CA 0.776 55.446 54.840 -0.283 0.000 0.822 219 L CB 0.538 42.225 42.059 -0.620 0.000 1.388 219 L HN 2.601 nan 8.230 nan 0.000 0.413 220 G N 2.371 111.293 108.800 0.203 0.000 2.614 220 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.303 220 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.303 220 G C 0.654 175.677 174.900 0.205 0.000 1.270 220 G CA 0.586 45.846 45.100 0.268 0.000 0.988 220 G HN 0.797 nan 8.290 nan 0.000 0.551 221 K N 1.763 122.283 120.400 0.200 0.000 2.616 221 K HA 0.089 4.399 4.320 -0.017 0.000 0.192 221 K C 1.870 178.547 176.600 0.128 0.000 1.031 221 K CA 1.445 57.823 56.287 0.152 0.000 1.004 221 K CB -0.326 32.233 32.500 0.098 0.000 0.810 221 K HN 0.897 nan 8.250 nan 0.000 0.497 222 G N 1.256 110.152 108.800 0.161 0.000 3.126 222 G HA2 -0.051 3.899 3.960 -0.017 0.000 0.224 222 G HA3 -0.051 3.899 3.960 -0.017 0.000 0.224 222 G C 0.396 175.436 174.900 0.233 0.000 1.142 222 G CA -0.551 44.637 45.100 0.147 0.000 0.759 222 G HN 0.251 nan 8.290 nan 0.000 0.550 223 R N -0.182 120.429 120.500 0.184 0.000 2.538 223 R HA 0.097 4.427 4.340 -0.017 0.000 0.282 223 R C 0.018 176.423 176.300 0.174 0.000 1.009 223 R CA 0.197 56.316 56.100 0.032 0.000 1.063 223 R CB -0.131 30.173 30.300 0.007 0.000 0.945 223 R HN 0.356 nan 8.270 nan 0.000 0.414 224 Y N 1.316 121.667 120.300 0.086 0.000 4.936 224 Y HA -0.311 4.230 4.550 -0.015 0.000 0.266 224 Y C -0.150 175.647 175.900 -0.173 0.000 0.909 224 Y CA 1.112 59.178 58.100 -0.055 0.000 1.828 224 Y CB -2.077 36.322 38.460 -0.102 0.000 1.283 224 Y HN 0.709 nan 8.280 nan 0.000 0.511 225 Y N -0.173 120.181 120.300 0.090 0.000 2.532 225 Y HA 0.516 5.056 4.550 -0.017 0.000 0.283 225 Y C 0.442 176.326 175.900 -0.026 0.000 1.181 225 Y CA 0.333 58.450 58.100 0.029 0.000 1.256 225 Y CB 0.760 39.249 38.460 0.049 0.000 1.112 225 Y HN -0.058 nan 8.280 nan 0.000 0.521 226 S N 0.231 115.971 115.700 0.066 0.000 2.707 226 S HA 0.543 5.003 4.470 -0.017 0.000 0.303 226 S C -0.742 173.875 174.600 0.027 0.000 1.132 226 S CA -0.692 57.542 58.200 0.057 0.000 1.046 226 S CB 1.613 64.847 63.200 0.056 0.000 1.004 226 S HN -0.131 nan 8.310 nan 0.000 0.483 227 V N 4.273 124.210 119.914 0.038 0.000 2.483 227 V HA 0.557 4.667 4.120 -0.017 0.000 0.295 227 V C -0.301 175.818 176.094 0.042 0.000 1.035 227 V CA -0.736 61.574 62.300 0.016 0.000 0.896 227 V CB 1.587 33.409 31.823 -0.001 0.000 0.986 227 V HN 0.804 nan 8.190 nan 0.000 0.447 228 N N 2.751 121.440 118.700 -0.017 0.000 2.430 228 N HA 0.418 5.148 4.740 -0.017 0.000 0.290 228 N C -1.302 174.103 175.510 -0.175 0.000 1.063 228 N CA -0.317 52.717 53.050 -0.026 0.000 0.883 228 N CB 2.572 41.032 38.487 -0.045 0.000 1.465 228 N HN 0.360 nan 8.380 nan 0.000 0.493 229 V N 3.932 123.683 119.914 -0.273 0.000 2.239 229 V HA 0.261 4.371 4.120 -0.017 0.000 0.267 229 V C -2.023 173.820 176.094 -0.418 0.000 1.056 229 V CA -1.530 60.586 62.300 -0.307 0.000 0.830 229 V CB 0.842 32.518 31.823 -0.244 0.000 1.090 229 V HN 0.467 nan 8.190 nan 0.000 0.459 230 P HA 0.260 nan 4.420 nan 0.000 0.267 230 P C -0.459 176.770 177.300 -0.118 0.000 1.209 230 P CA 0.480 63.427 63.100 -0.255 0.000 0.763 230 P CB 1.323 32.779 31.700 -0.407 0.000 0.816 231 I N 2.241 122.820 120.570 0.015 0.000 3.067 231 I HA 0.364 4.524 4.170 -0.017 0.000 0.312 231 I C 0.481 176.664 176.117 0.111 0.000 1.073 231 I CA -1.147 60.170 61.300 0.027 0.000 1.016 231 I CB 2.098 40.112 38.000 0.024 0.000 1.227 231 I HN 0.226 nan 8.210 nan 0.000 0.456 232 Q N 0.987 120.804 119.800 0.028 0.000 2.418 232 Q HA 0.382 4.712 4.340 -0.017 0.000 0.276 232 Q C -1.285 174.758 176.000 0.073 0.000 1.081 232 Q CA -0.845 54.987 55.803 0.048 0.000 0.864 232 Q CB 1.148 29.882 28.738 -0.007 0.000 1.384 232 Q HN 0.424 nan 8.270 nan 0.000 0.467 233 D N -0.344 120.100 120.400 0.073 0.000 2.335 233 D HA 0.216 4.846 4.640 -0.017 0.000 0.236 233 D C 1.138 177.460 176.300 0.037 0.000 1.297 233 D CA 1.563 55.629 54.000 0.110 0.000 0.906 233 D CB 0.081 40.913 40.800 0.053 0.000 1.164 233 D HN 0.745 nan 8.370 nan 0.000 0.469 234 G N -0.374 108.461 108.800 0.058 0.000 2.216 234 G HA2 -0.348 3.602 3.960 -0.017 0.000 0.269 234 G HA3 -0.348 3.602 3.960 -0.017 0.000 0.269 234 G C 0.636 175.497 174.900 -0.065 0.000 0.981 234 G CA 0.599 45.700 45.100 0.003 0.000 0.658 234 G HN 0.584 nan 8.290 nan 0.000 0.539 235 I N 0.480 120.942 120.570 -0.179 0.000 2.872 235 I HA 0.243 4.403 4.170 -0.017 0.000 0.291 235 I C 0.645 176.666 176.117 -0.161 0.000 1.216 235 I CA 0.481 61.642 61.300 -0.232 0.000 1.424 235 I CB 0.394 38.132 38.000 -0.436 0.000 1.351 235 I HN 0.380 nan 8.210 nan 0.000 0.592 236 Q N 4.541 124.292 119.800 -0.082 0.000 2.633 236 Q HA 0.214 4.544 4.340 -0.017 0.000 0.292 236 Q C 0.158 176.165 176.000 0.012 0.000 1.089 236 Q CA -0.906 54.871 55.803 -0.043 0.000 0.811 236 Q CB 1.472 30.192 28.738 -0.029 0.000 1.472 236 Q HN 0.616 nan 8.270 nan 0.000 0.464 237 D N 1.025 121.433 120.400 0.014 0.000 2.120 237 D HA -0.240 4.390 4.640 -0.017 0.000 0.191 237 D C 1.382 177.762 176.300 0.134 0.000 0.994 237 D CA 1.576 55.615 54.000 0.065 0.000 0.838 237 D CB 0.092 40.907 40.800 0.024 0.000 0.976 237 D HN 0.597 nan 8.370 nan 0.000 0.447 238 E N 0.787 121.034 120.200 0.078 0.000 2.048 238 E HA -0.289 4.051 4.350 -0.017 0.000 0.202 238 E C 2.039 178.706 176.600 0.111 0.000 1.021 238 E CA 1.766 58.221 56.400 0.090 0.000 0.825 238 E CB -0.013 29.711 29.700 0.040 0.000 0.756 238 E HN -0.029 nan 8.360 nan 0.000 0.454 239 K N -0.161 120.275 120.400 0.061 0.000 2.044 239 K HA -0.242 4.068 4.320 -0.017 0.000 0.210 239 K C 2.103 178.715 176.600 0.019 0.000 1.049 239 K CA 1.869 58.169 56.287 0.020 0.000 0.927 239 K CB -0.730 31.761 32.500 -0.015 0.000 0.713 239 K HN 0.254 nan 8.250 nan 0.000 0.443 240 Y N -0.344 119.918 120.300 -0.063 0.000 2.114 240 Y HA -0.295 4.245 4.550 -0.017 0.000 0.284 240 Y C 2.187 178.061 175.900 -0.043 0.000 1.143 240 Y CA 2.249 60.300 58.100 -0.083 0.000 1.135 240 Y CB -0.657 37.757 38.460 -0.076 0.000 0.980 240 Y HN 0.268 nan 8.280 nan 0.000 0.499 241 Y N 0.788 121.145 120.300 0.096 0.000 2.114 241 Y HA -0.341 4.199 4.550 -0.016 0.000 0.282 241 Y C 2.475 178.306 175.900 -0.115 0.000 1.165 241 Y CA 2.248 60.350 58.100 0.002 0.000 1.148 241 Y CB -0.486 37.999 38.460 0.041 0.000 0.972 241 Y HN 0.181 nan 8.280 nan 0.000 0.504 242 Q N 0.287 120.070 119.800 -0.027 0.000 2.181 242 Q HA -0.169 4.161 4.340 -0.017 0.000 0.205 242 Q C 2.365 178.211 176.000 -0.257 0.000 0.980 242 Q CA 1.898 57.629 55.803 -0.120 0.000 0.862 242 Q CB -0.296 28.442 28.738 0.001 0.000 0.905 242 Q HN 0.665 nan 8.270 nan 0.000 0.429 243 I N -0.805 119.594 120.570 -0.285 0.000 2.406 243 I HA -0.231 3.929 4.170 -0.017 0.000 0.249 243 I C 2.613 178.493 176.117 -0.394 0.000 1.122 243 I CA 0.455 61.567 61.300 -0.313 0.000 1.431 243 I CB -0.292 37.505 38.000 -0.338 0.000 1.087 243 I HN 0.222 nan 8.210 nan 0.000 0.424 244 C N 1.018 120.002 119.300 -0.528 0.000 2.489 244 C HA -0.132 4.318 4.460 -0.017 0.000 0.279 244 C C 2.917 177.557 174.990 -0.584 0.000 1.266 244 C CA 1.020 59.726 59.018 -0.520 0.000 1.707 244 C CB -0.763 26.664 27.740 -0.522 0.000 2.059 244 C HN 0.527 nan 8.230 nan 0.000 0.481 245 E N 0.523 120.191 120.200 -0.887 0.000 2.130 245 E HA -0.206 4.134 4.350 -0.017 0.000 0.196 245 E C 2.184 178.395 176.600 -0.648 0.000 0.998 245 E CA 1.717 57.449 56.400 -1.114 0.000 0.806 245 E CB -0.442 28.499 29.700 -1.264 0.000 0.738 245 E HN 0.670 nan 8.360 nan 0.000 0.459 246 S N -0.244 115.209 115.700 -0.412 0.000 2.349 246 S HA -0.132 4.328 4.470 -0.017 0.000 0.216 246 S C 2.198 176.709 174.600 -0.149 0.000 1.033 246 S CA 1.739 59.812 58.200 -0.212 0.000 1.021 246 S CB -0.495 62.603 63.200 -0.171 0.000 0.968 246 S HN 0.208 nan 8.310 nan 0.000 0.426 247 V N 2.510 122.324 119.914 -0.167 0.000 2.324 247 V HA -0.194 3.916 4.120 -0.017 0.000 0.250 247 V C 2.494 178.576 176.094 -0.019 0.000 1.060 247 V CA 2.081 64.324 62.300 -0.094 0.000 1.042 247 V CB -0.844 30.907 31.823 -0.120 0.000 0.650 247 V HN 0.499 nan 8.190 nan 0.000 0.450 248 L N -0.360 120.838 121.223 -0.042 0.000 2.131 248 L HA -0.212 4.118 4.340 -0.017 0.000 0.210 248 L C 2.535 179.619 176.870 0.357 0.000 1.092 248 L CA 1.690 56.642 54.840 0.187 0.000 0.759 248 L CB -0.585 41.552 42.059 0.130 0.000 0.903 248 L HN 0.338 nan 8.230 nan 0.000 0.435 249 K N 0.664 121.188 120.400 0.207 0.000 1.969 249 K HA -0.210 4.100 4.320 -0.017 0.000 0.216 249 K C 1.997 178.736 176.600 0.232 0.000 1.048 249 K CA 1.633 58.107 56.287 0.312 0.000 0.948 249 K CB -0.184 32.419 32.500 0.172 0.000 0.726 249 K HN 0.123 nan 8.250 nan 0.000 0.442 250 E N 0.239 120.511 120.200 0.120 0.000 2.114 250 E HA -0.187 4.153 4.350 -0.017 0.000 0.199 250 E C 2.146 178.796 176.600 0.083 0.000 1.008 250 E CA 1.663 58.108 56.400 0.075 0.000 0.810 250 E CB -0.479 29.239 29.700 0.031 0.000 0.739 250 E HN 0.237 nan 8.360 nan 0.000 0.456 251 V N 0.830 120.810 119.914 0.111 0.000 2.407 251 V HA -0.248 3.862 4.120 -0.017 0.000 0.248 251 V C 2.210 178.385 176.094 0.135 0.000 1.055 251 V CA 1.670 64.039 62.300 0.115 0.000 1.049 251 V CB -0.687 31.209 31.823 0.122 0.000 0.662 251 V HN 0.189 nan 8.190 nan 0.000 0.455 252 Y N 1.363 121.637 120.300 -0.043 0.000 2.181 252 Y HA -0.198 4.342 4.550 -0.017 0.000 0.288 252 Y C 2.670 178.476 175.900 -0.157 0.000 1.146 252 Y CA 1.325 59.261 58.100 -0.272 0.000 1.164 252 Y CB -0.446 37.790 38.460 -0.373 0.000 0.982 252 Y HN 0.311 nan 8.280 nan 0.000 0.515 253 Q N 0.326 120.080 119.800 -0.077 0.000 1.927 253 Q HA -0.262 4.068 4.340 -0.017 0.000 0.210 253 Q C 2.565 178.498 176.000 -0.112 0.000 1.001 253 Q CA 1.858 57.584 55.803 -0.127 0.000 0.862 253 Q CB -1.476 27.246 28.738 -0.027 0.000 0.934 253 Q HN 0.506 nan 8.270 nan 0.000 0.420 254 A N 0.459 123.264 122.820 -0.025 0.000 1.865 254 A HA -0.184 4.127 4.320 -0.017 0.000 0.217 254 A C 1.997 179.602 177.584 0.036 0.000 1.191 254 A CA 1.785 53.821 52.037 -0.002 0.000 0.623 254 A CB -0.851 18.155 19.000 0.010 0.000 0.826 254 A HN 0.355 nan 8.150 nan 0.000 0.444 255 F N 0.068 119.970 119.950 -0.081 0.000 2.270 255 F HA 0.092 4.609 4.527 -0.016 0.000 0.295 255 F C 0.866 176.623 175.800 -0.071 0.000 1.087 255 F CA 0.906 58.886 58.000 -0.033 0.000 1.365 255 F CB -0.175 38.829 39.000 0.007 0.000 1.056 255 F HN 0.508 nan 8.300 nan 0.000 0.506 256 N N 1.376 119.947 118.700 -0.215 0.000 2.573 256 N HA -0.138 4.592 4.740 -0.017 0.000 0.280 256 N C -2.717 172.592 175.510 -0.336 0.000 1.187 256 N CA -0.046 52.778 53.050 -0.377 0.000 0.717 256 N CB -0.487 37.776 38.487 -0.372 0.000 0.899 256 N HN 0.071 nan 8.380 nan 0.000 0.546 257 P HA 0.084 nan 4.420 nan 0.000 0.274 257 P C -0.001 177.333 177.300 0.056 0.000 1.231 257 P CA -0.179 62.967 63.100 0.077 0.000 0.790 257 P CB 1.135 32.982 31.700 0.245 0.000 0.951 258 K N 0.761 121.229 120.400 0.113 0.000 2.276 258 K HA 0.371 4.681 4.320 -0.017 0.000 0.198 258 K C 0.721 177.415 176.600 0.155 0.000 1.052 258 K CA 0.632 57.056 56.287 0.228 0.000 0.984 258 K CB 0.108 32.819 32.500 0.351 0.000 0.836 258 K HN 0.644 nan 8.250 nan 0.000 0.490 259 A N -0.674 122.109 122.820 -0.063 0.000 2.564 259 A HA 0.743 5.053 4.320 -0.017 0.000 0.288 259 A C -1.527 176.003 177.584 -0.090 0.000 1.164 259 A CA -0.657 51.165 52.037 -0.358 0.000 0.712 259 A CB 1.705 20.116 19.000 -0.982 0.000 1.303 259 A HN -0.160 nan 8.150 nan 0.000 0.418 260 V N 0.195 120.055 119.914 -0.089 0.000 2.733 260 V HA 0.497 4.607 4.120 -0.017 0.000 0.306 260 V C -1.005 175.086 176.094 -0.005 0.000 1.084 260 V CA -0.527 61.791 62.300 0.031 0.000 0.905 260 V CB 1.724 33.631 31.823 0.140 0.000 1.010 260 V HN 0.743 nan 8.190 nan 0.000 0.424 261 V N 5.737 125.681 119.914 0.051 0.000 2.357 261 V HA 0.502 4.612 4.120 -0.017 0.000 0.284 261 V C -0.593 175.543 176.094 0.070 0.000 1.018 261 V CA -0.519 61.828 62.300 0.078 0.000 0.841 261 V CB 1.589 33.514 31.823 0.169 0.000 0.991 261 V HN 0.626 nan 8.190 nan 0.000 0.437 262 L N 5.006 126.221 121.223 -0.014 0.000 2.305 262 L HA 0.528 4.858 4.340 -0.017 0.000 0.284 262 L C -0.220 176.613 176.870 -0.062 0.000 1.013 262 L CA 0.110 54.907 54.840 -0.072 0.000 0.819 262 L CB 1.538 43.562 42.059 -0.058 0.000 1.227 262 L HN 0.627 nan 8.230 nan 0.000 0.417 263 Q N 4.305 124.052 119.800 -0.089 0.000 2.278 263 Q HA 0.301 4.631 4.340 -0.017 0.000 0.257 263 Q C -1.093 174.930 176.000 0.039 0.000 0.928 263 Q CA -0.460 55.334 55.803 -0.015 0.000 0.932 263 Q CB 1.587 30.334 28.738 0.014 0.000 1.221 263 Q HN 0.634 nan 8.270 nan 0.000 0.434 264 L N 3.665 124.946 121.223 0.096 0.000 3.141 264 L HA 0.313 4.643 4.340 -0.017 0.000 0.263 264 L C 0.611 177.718 176.870 0.395 0.000 1.312 264 L CA -0.194 54.786 54.840 0.234 0.000 1.012 264 L CB 0.455 42.693 42.059 0.298 0.000 1.408 264 L HN 0.685 nan 8.230 nan 0.000 0.559 265 G N 0.263 109.243 108.800 0.299 0.000 2.138 265 G HA2 0.148 4.098 3.960 -0.017 0.000 0.244 265 G HA3 0.148 4.098 3.960 -0.017 0.000 0.244 265 G C 0.840 175.918 174.900 0.296 0.000 1.166 265 G CA 0.428 45.739 45.100 0.351 0.000 0.902 265 G HN 0.540 nan 8.290 nan 0.000 0.460 266 A N 2.460 125.401 122.820 0.202 0.000 2.411 266 A HA 0.232 4.542 4.320 -0.017 0.000 0.251 266 A C 1.235 178.767 177.584 -0.087 0.000 1.317 266 A CA 0.393 52.399 52.037 -0.051 0.000 0.904 266 A CB 0.068 18.784 19.000 -0.474 0.000 0.993 266 A HN 0.652 nan 8.150 nan 0.000 0.504 267 D N -0.286 120.122 120.400 0.012 0.000 2.690 267 D HA 0.002 4.632 4.640 -0.017 0.000 0.236 267 D C 0.811 177.122 176.300 0.019 0.000 1.218 267 D CA 0.757 54.792 54.000 0.058 0.000 0.829 267 D CB -0.631 40.311 40.800 0.236 0.000 1.009 267 D HN 0.293 nan 8.370 nan 0.000 0.482 268 T N -3.874 110.675 114.554 -0.009 0.000 3.009 268 T HA 0.196 4.536 4.350 -0.017 0.000 0.267 268 T C 0.782 175.503 174.700 0.035 0.000 0.942 268 T CA -0.374 61.723 62.100 -0.004 0.000 0.883 268 T CB 0.412 69.308 68.868 0.047 0.000 1.192 268 T HN -0.025 nan 8.240 nan 0.000 0.524 269 I N 3.035 123.593 120.570 -0.020 0.000 2.575 269 I HA 0.494 4.654 4.170 -0.017 0.000 0.285 269 I C 1.236 177.333 176.117 -0.033 0.000 1.085 269 I CA -1.084 60.189 61.300 -0.045 0.000 1.403 269 I CB 0.057 37.998 38.000 -0.099 0.000 1.409 269 I HN 0.339 nan 8.210 nan 0.000 0.557 270 A N 4.450 127.251 122.820 -0.033 0.000 2.587 270 A HA 0.367 4.677 4.320 -0.017 0.000 0.235 270 A C 1.308 178.867 177.584 -0.042 0.000 1.044 270 A CA 0.727 52.748 52.037 -0.026 0.000 0.754 270 A CB -0.431 18.549 19.000 -0.035 0.000 0.968 270 A HN 1.450 nan 8.150 nan 0.000 0.509 271 G N 1.709 110.491 108.800 -0.029 0.000 2.175 271 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.244 271 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.244 271 G C 0.020 174.898 174.900 -0.035 0.000 0.982 271 G CA 0.550 45.625 45.100 -0.042 0.000 0.641 271 G HN 1.138 nan 8.290 nan 0.000 0.527 272 D N 0.931 121.322 120.400 -0.015 0.000 2.414 272 D HA 0.420 5.050 4.640 -0.017 0.000 0.242 272 D C 0.247 176.569 176.300 0.036 0.000 1.129 272 D CA -0.857 53.153 54.000 0.016 0.000 0.885 272 D CB 1.219 42.051 40.800 0.053 0.000 1.198 272 D HN 0.081 nan 8.370 nan 0.000 0.437 273 P HA -0.192 nan 4.420 nan 0.000 0.219 273 P C 1.335 178.660 177.300 0.043 0.000 1.146 273 P CA 0.841 63.957 63.100 0.027 0.000 0.808 273 P CB 0.120 31.826 31.700 0.011 0.000 0.779 274 M N -0.445 119.205 119.600 0.083 0.000 2.267 274 M HA -0.062 4.408 4.480 -0.017 0.000 0.263 274 M C 0.911 177.271 176.300 0.100 0.000 1.063 274 M CA 0.767 56.134 55.300 0.111 0.000 1.090 274 M CB -1.353 31.352 32.600 0.174 0.000 1.392 274 M HN -0.056 nan 8.290 nan 0.000 0.422 275 C N 0.481 119.823 119.300 0.070 0.000 3.409 275 C HA -0.210 4.240 4.460 -0.017 0.000 0.273 275 C C 1.708 176.739 174.990 0.069 0.000 1.375 275 C CA 0.555 59.608 59.018 0.058 0.000 2.175 275 C CB -2.188 25.579 27.740 0.045 0.000 1.410 275 C HN 0.773 nan 8.230 nan 0.000 0.550 276 S N -0.813 114.930 115.700 0.071 0.000 3.226 276 S HA 0.450 4.910 4.470 -0.017 0.000 0.195 276 S C 0.697 175.431 174.600 0.225 0.000 0.793 276 S CA 0.036 58.279 58.200 0.073 0.000 0.816 276 S CB -0.042 63.118 63.200 -0.067 0.000 0.847 276 S HN 0.629 nan 8.310 nan 0.000 0.630 277 F N 1.872 121.805 119.950 -0.027 0.000 2.228 277 F HA 0.238 4.755 4.527 -0.016 0.000 0.280 277 F C 1.400 177.176 175.800 -0.040 0.000 1.235 277 F CA -0.227 57.750 58.000 -0.038 0.000 1.235 277 F CB 0.265 39.230 39.000 -0.058 0.000 1.506 277 F HN 0.240 nan 8.300 nan 0.000 0.502 278 N N 0.387 119.169 118.700 0.137 0.000 2.545 278 N HA 0.083 4.813 4.740 -0.017 0.000 0.283 278 N C -0.776 174.727 175.510 -0.012 0.000 1.596 278 N CA -0.011 53.061 53.050 0.038 0.000 0.862 278 N CB 0.274 38.766 38.487 0.009 0.000 1.422 278 N HN 0.303 nan 8.380 nan 0.000 0.489 279 M N 0.631 120.219 119.600 -0.020 0.000 2.157 279 M HA 0.214 4.684 4.480 -0.017 0.000 0.304 279 M C 1.060 177.320 176.300 -0.066 0.000 1.171 279 M CA 0.302 55.553 55.300 -0.081 0.000 1.157 279 M CB 0.281 32.783 32.600 -0.162 0.000 1.403 279 M HN 0.247 nan 8.290 nan 0.000 0.473 280 T N -2.753 111.756 114.554 -0.074 0.000 2.903 280 T HA 0.475 4.815 4.350 -0.017 0.000 0.299 280 T C -2.475 172.175 174.700 -0.083 0.000 1.093 280 T CA -1.678 60.367 62.100 -0.092 0.000 1.002 280 T CB 2.086 70.888 68.868 -0.109 0.000 1.127 280 T HN 0.268 nan 8.240 nan 0.000 0.488 281 P HA -0.141 nan 4.420 nan 0.000 0.217 281 P C 1.692 179.049 177.300 0.095 0.000 1.148 281 P CA 0.726 63.820 63.100 -0.011 0.000 0.834 281 P CB -0.085 31.558 31.700 -0.095 0.000 0.783 282 V N -0.214 119.628 119.914 -0.120 0.000 2.295 282 V HA -0.212 3.898 4.120 -0.017 0.000 0.246 282 V C 2.628 178.787 176.094 0.108 0.000 1.049 282 V CA 2.547 64.863 62.300 0.027 0.000 1.024 282 V CB -1.929 29.838 31.823 -0.093 0.000 0.648 282 V HN 0.182 nan 8.190 nan 0.000 0.447 283 G N 0.329 109.161 108.800 0.053 0.000 2.446 283 G HA2 -0.226 3.724 3.960 -0.017 0.000 0.217 283 G HA3 -0.226 3.724 3.960 -0.017 0.000 0.217 283 G C 1.458 176.471 174.900 0.189 0.000 1.168 283 G CA 1.067 46.228 45.100 0.102 0.000 0.771 283 G HN 0.388 nan 8.290 nan 0.000 0.551 284 I N 1.910 122.569 120.570 0.148 0.000 2.252 284 I HA -0.058 4.102 4.170 -0.017 0.000 0.245 284 I C 3.062 179.312 176.117 0.222 0.000 1.102 284 I CA 1.153 62.567 61.300 0.191 0.000 1.385 284 I CB -1.667 36.428 38.000 0.159 0.000 1.064 284 I HN 0.224 nan 8.210 nan 0.000 0.414 285 G N 1.223 110.170 108.800 0.244 0.000 2.476 285 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.218 285 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.218 285 G C 1.826 176.808 174.900 0.137 0.000 1.164 285 G CA 0.643 45.858 45.100 0.191 0.000 0.768 285 G HN 0.352 nan 8.290 nan 0.000 0.560 286 K N -0.479 120.009 120.400 0.147 0.000 2.057 286 K HA -0.078 4.232 4.320 -0.017 0.000 0.207 286 K C 2.679 179.509 176.600 0.383 0.000 1.049 286 K CA 1.153 57.505 56.287 0.109 0.000 0.931 286 K CB -0.372 31.964 32.500 -0.273 0.000 0.714 286 K HN 0.355 nan 8.250 nan 0.000 0.440 287 C N 0.781 120.333 119.300 0.419 0.000 2.432 287 C HA -0.121 4.329 4.460 -0.017 0.000 0.277 287 C C 2.560 177.625 174.990 0.125 0.000 1.249 287 C CA 0.303 59.470 59.018 0.249 0.000 1.725 287 C CB -0.799 27.062 27.740 0.201 0.000 2.028 287 C HN 0.468 nan 8.230 nan 0.000 0.477 288 L N 1.591 122.881 121.223 0.111 0.000 2.013 288 L HA -0.172 4.158 4.340 -0.017 0.000 0.212 288 L C 2.388 179.247 176.870 -0.019 0.000 1.073 288 L CA 1.933 56.793 54.840 0.034 0.000 0.753 288 L CB -0.890 41.201 42.059 0.054 0.000 0.890 288 L HN 0.294 nan 8.230 nan 0.000 0.432 289 K N -1.533 118.878 120.400 0.019 0.000 1.987 289 K HA -0.298 4.012 4.320 -0.017 0.000 0.216 289 K C 2.142 178.696 176.600 -0.077 0.000 1.051 289 K CA 2.295 58.569 56.287 -0.021 0.000 0.942 289 K CB -0.774 31.735 32.500 0.014 0.000 0.722 289 K HN 0.382 nan 8.250 nan 0.000 0.444 290 Y N 1.472 121.690 120.300 -0.136 0.000 2.132 290 Y HA -0.308 4.233 4.550 -0.016 0.000 0.280 290 Y C 1.918 177.394 175.900 -0.706 0.000 1.193 290 Y CA 1.800 59.727 58.100 -0.288 0.000 1.157 290 Y CB -0.128 38.216 38.460 -0.195 0.000 0.966 290 Y HN 0.076 nan 8.280 nan 0.000 0.511 291 I N -0.642 119.618 120.570 -0.516 0.000 2.353 291 I HA -0.286 3.874 4.170 -0.017 0.000 0.248 291 I C 2.054 177.821 176.117 -0.584 0.000 1.119 291 I CA 0.975 61.729 61.300 -0.910 0.000 1.417 291 I CB -0.295 37.418 38.000 -0.480 0.000 1.078 291 I HN 0.244 nan 8.210 nan 0.000 0.421 292 L N 0.727 121.753 121.223 -0.328 0.000 2.362 292 L HA -0.187 4.143 4.340 -0.017 0.000 0.219 292 L C 2.662 179.419 176.870 -0.187 0.000 1.134 292 L CA 0.865 55.591 54.840 -0.190 0.000 0.807 292 L CB -0.444 41.541 42.059 -0.123 0.000 0.927 292 L HN 0.417 nan 8.230 nan 0.000 0.447 293 Q N -0.561 119.049 119.800 -0.317 0.000 2.230 293 Q HA -0.198 4.132 4.340 -0.017 0.000 0.202 293 Q C 1.499 177.430 176.000 -0.114 0.000 0.963 293 Q CA 0.973 56.631 55.803 -0.243 0.000 0.866 293 Q CB -0.235 28.297 28.738 -0.344 0.000 0.931 293 Q HN 0.462 nan 8.270 nan 0.000 0.452 294 W N 1.536 122.687 121.300 -0.248 0.000 2.747 294 W HA 0.041 4.690 4.660 -0.017 0.000 0.244 294 W C 0.458 176.936 176.519 -0.067 0.000 1.270 294 W CA 0.529 57.733 57.345 -0.236 0.000 1.333 294 W CB -0.631 28.591 29.460 -0.397 0.000 1.139 294 W HN 0.415 nan 8.180 nan 0.000 0.662 295 Q N -0.694 119.180 119.800 0.123 0.000 2.408 295 Q HA -0.237 4.093 4.340 -0.017 0.000 0.290 295 Q C -0.072 175.998 176.000 0.116 0.000 1.221 295 Q CA 0.628 56.485 55.803 0.090 0.000 0.895 295 Q CB -1.813 26.971 28.738 0.077 0.000 1.241 295 Q HN 0.284 nan 8.270 nan 0.000 0.494 296 L N -0.737 120.573 121.223 0.144 0.000 2.400 296 L HA 0.592 4.922 4.340 -0.017 0.000 0.264 296 L C 0.634 177.535 176.870 0.051 0.000 1.061 296 L CA -0.241 54.674 54.840 0.126 0.000 0.799 296 L CB 0.772 42.929 42.059 0.164 0.000 1.240 296 L HN 0.136 nan 8.230 nan 0.000 0.461 297 A N 0.619 123.435 122.820 -0.006 0.000 2.491 297 A HA 0.444 4.755 4.320 -0.017 0.000 0.261 297 A C -0.236 177.268 177.584 -0.132 0.000 1.101 297 A CA 0.109 52.097 52.037 -0.081 0.000 0.772 297 A CB -0.492 18.406 19.000 -0.169 0.000 1.043 297 A HN 0.621 nan 8.150 nan 0.000 0.501 298 T N 3.625 118.126 114.554 -0.087 0.000 2.812 298 T HA 0.437 4.777 4.350 -0.017 0.000 0.282 298 T C -0.695 173.937 174.700 -0.114 0.000 0.990 298 T CA -0.331 61.717 62.100 -0.087 0.000 0.960 298 T CB 1.067 69.901 68.868 -0.057 0.000 0.948 298 T HN 0.525 nan 8.240 nan 0.000 0.438 299 L N 5.448 126.600 121.223 -0.119 0.000 2.255 299 L HA 0.502 4.832 4.340 -0.017 0.000 0.289 299 L C -0.794 175.975 176.870 -0.168 0.000 1.046 299 L CA -0.671 54.085 54.840 -0.141 0.000 0.816 299 L CB 0.068 42.059 42.059 -0.114 0.000 1.197 299 L HN 0.525 nan 8.230 nan 0.000 0.427 300 I N 6.886 127.294 120.570 -0.270 0.000 2.325 300 I HA 0.300 4.460 4.170 -0.017 0.000 0.291 300 I C -0.076 175.753 176.117 -0.481 0.000 1.019 300 I CA -0.210 60.854 61.300 -0.392 0.000 1.302 300 I CB 0.857 38.496 38.000 -0.601 0.000 1.401 300 I HN 0.548 nan 8.210 nan 0.000 0.485 301 L N 4.831 125.850 121.223 -0.341 0.000 2.341 301 L HA 0.673 5.003 4.340 -0.017 0.000 0.267 301 L C 0.979 177.693 176.870 -0.259 0.000 1.009 301 L CA -0.616 54.047 54.840 -0.295 0.000 0.819 301 L CB 2.037 44.013 42.059 -0.139 0.000 1.323 301 L HN 0.638 nan 8.230 nan 0.000 0.425 302 G N -0.159 108.450 108.800 -0.318 0.000 3.086 302 G HA2 0.692 4.642 3.960 -0.017 0.000 0.159 302 G HA3 0.692 4.642 3.960 -0.017 0.000 0.159 302 G C 0.026 174.891 174.900 -0.059 0.000 1.654 302 G CA 0.296 45.104 45.100 -0.487 0.000 1.078 302 G HN 0.944 nan 8.290 nan 0.000 0.558 303 G N -2.382 106.520 108.800 0.170 0.000 2.404 303 G HA2 0.545 4.495 3.960 -0.017 0.000 0.253 303 G HA3 0.545 4.495 3.960 -0.017 0.000 0.253 303 G C 0.352 175.448 174.900 0.327 0.000 1.253 303 G CA 0.238 45.470 45.100 0.220 0.000 0.917 303 G HN 1.324 nan 8.290 nan 0.000 0.480 304 G N -1.145 107.823 108.800 0.281 0.000 2.846 304 G HA2 0.588 4.539 3.960 -0.017 0.000 0.257 304 G HA3 0.588 4.539 3.960 -0.017 0.000 0.257 304 G C 0.812 175.584 174.900 -0.213 0.000 1.253 304 G CA 1.187 46.319 45.100 0.055 0.000 0.918 304 G HN 2.300 nan 8.290 nan 0.000 0.597 305 G N -1.956 106.402 108.800 -0.736 0.000 2.648 305 G HA2 0.186 4.136 3.960 -0.017 0.000 0.317 305 G HA3 0.186 4.136 3.960 -0.017 0.000 0.317 305 G C -0.642 173.824 174.900 -0.723 0.000 1.216 305 G CA -0.383 44.354 45.100 -0.605 0.000 1.210 305 G HN 0.828 nan 8.290 nan 0.000 0.583 306 Y N 1.145 121.395 120.300 -0.084 0.000 2.715 306 Y HA 0.411 4.952 4.550 -0.016 0.000 0.255 306 Y C 0.884 176.716 175.900 -0.113 0.000 1.139 306 Y CA -0.929 57.122 58.100 -0.081 0.000 1.151 306 Y CB 1.109 39.545 38.460 -0.040 0.000 1.201 306 Y HN 0.487 nan 8.280 nan 0.000 0.556 307 N N 1.787 120.440 118.700 -0.079 0.000 2.804 307 N HA 0.182 4.913 4.740 -0.017 0.000 0.251 307 N C 0.675 176.053 175.510 -0.220 0.000 1.250 307 N CA 0.034 53.009 53.050 -0.126 0.000 0.820 307 N CB 0.421 38.833 38.487 -0.125 0.000 1.156 307 N HN 0.360 nan 8.380 nan 0.000 0.512 308 L N 1.438 122.532 121.223 -0.215 0.000 2.030 308 L HA -0.309 4.021 4.340 -0.017 0.000 0.222 308 L C 2.390 179.065 176.870 -0.325 0.000 1.082 308 L CA 2.280 56.959 54.840 -0.268 0.000 0.785 308 L CB -1.022 40.895 42.059 -0.237 0.000 0.895 308 L HN 0.450 nan 8.230 nan 0.000 0.439 309 A N 0.248 122.833 122.820 -0.391 0.000 1.865 309 A HA -0.242 4.068 4.320 -0.017 0.000 0.217 309 A C 2.072 179.451 177.584 -0.343 0.000 1.191 309 A CA 2.246 53.941 52.037 -0.570 0.000 0.623 309 A CB -0.733 17.759 19.000 -0.847 0.000 0.826 309 A HN 0.457 nan 8.150 nan 0.000 0.444 310 N N -0.381 118.139 118.700 -0.299 0.000 2.104 310 N HA -0.113 4.618 4.740 -0.017 0.000 0.190 310 N C 1.772 177.093 175.510 -0.315 0.000 1.024 310 N CA 1.964 54.869 53.050 -0.242 0.000 0.853 310 N CB -0.758 37.602 38.487 -0.213 0.000 1.008 310 N HN 0.545 nan 8.380 nan 0.000 0.424 311 T N 0.520 114.815 114.554 -0.432 0.000 2.674 311 T HA -0.067 4.273 4.350 -0.017 0.000 0.265 311 T C 1.926 176.205 174.700 -0.702 0.000 1.039 311 T CA 1.473 63.127 62.100 -0.744 0.000 1.150 311 T CB -0.529 67.808 68.868 -0.884 0.000 0.864 311 T HN 0.341 nan 8.240 nan 0.000 0.427 312 A N 1.906 124.481 122.820 -0.409 0.000 1.948 312 A HA -0.203 4.107 4.320 -0.017 0.000 0.220 312 A C 2.379 179.889 177.584 -0.124 0.000 1.177 312 A CA 1.648 53.567 52.037 -0.197 0.000 0.636 312 A CB -0.547 18.453 19.000 -0.001 0.000 0.815 312 A HN 0.425 nan 8.150 nan 0.000 0.449 313 R N -1.255 119.197 120.500 -0.081 0.000 2.073 313 R HA -0.152 4.178 4.340 -0.017 0.000 0.234 313 R C 2.456 178.702 176.300 -0.091 0.000 1.134 313 R CA 1.448 57.529 56.100 -0.031 0.000 0.952 313 R CB -1.073 29.217 30.300 -0.016 0.000 0.850 313 R HN 0.690 nan 8.270 nan 0.000 0.433 314 C N 0.295 119.476 119.300 -0.198 0.000 2.418 314 C HA -0.139 4.311 4.460 -0.017 0.000 0.280 314 C C 2.399 177.373 174.990 -0.027 0.000 1.223 314 C CA 0.621 59.556 59.018 -0.139 0.000 1.736 314 C CB -1.100 26.456 27.740 -0.307 0.000 2.056 314 C HN 0.616 nan 8.230 nan 0.000 0.459 315 W N 0.800 121.871 121.300 -0.381 0.000 2.392 315 W HA 0.029 4.679 4.660 -0.017 0.000 0.279 315 W C 2.622 178.844 176.519 -0.494 0.000 1.225 315 W CA 1.460 58.333 57.345 -0.787 0.000 1.233 315 W CB -1.867 26.689 29.460 -1.506 0.000 1.122 315 W HN 0.378 nan 8.180 nan 0.000 0.561 316 T N -0.267 114.228 114.554 -0.099 0.000 2.770 316 T HA -0.245 4.095 4.350 -0.017 0.000 0.263 316 T C 1.522 176.171 174.700 -0.085 0.000 1.039 316 T CA 1.587 63.634 62.100 -0.088 0.000 1.142 316 T CB -0.774 68.008 68.868 -0.142 0.000 0.868 316 T HN 0.135 nan 8.240 nan 0.000 0.435 317 Y N 1.836 122.032 120.300 -0.174 0.000 2.207 317 Y HA -0.060 4.480 4.550 -0.017 0.000 0.287 317 Y C 1.892 177.771 175.900 -0.035 0.000 1.156 317 Y CA 1.075 59.090 58.100 -0.142 0.000 1.182 317 Y CB -0.586 37.806 38.460 -0.112 0.000 0.979 317 Y HN 0.137 nan 8.280 nan 0.000 0.521 318 L N -0.838 120.328 121.223 -0.095 0.000 2.217 318 L HA -0.176 4.154 4.340 -0.017 0.000 0.211 318 L C 2.231 179.130 176.870 0.049 0.000 1.107 318 L CA 1.575 56.372 54.840 -0.072 0.000 0.783 318 L CB -0.705 41.484 42.059 0.216 0.000 0.919 318 L HN 0.216 nan 8.230 nan 0.000 0.442 319 T N -0.491 114.156 114.554 0.156 0.000 2.821 319 T HA -0.091 4.249 4.350 -0.017 0.000 0.267 319 T C 1.862 176.572 174.700 0.018 0.000 1.046 319 T CA 1.191 63.421 62.100 0.216 0.000 1.139 319 T CB -0.375 68.670 68.868 0.294 0.000 0.871 319 T HN 0.539 nan 8.240 nan 0.000 0.454 320 G N 1.728 110.469 108.800 -0.098 0.000 2.421 320 G HA2 -0.198 3.752 3.960 -0.017 0.000 0.216 320 G HA3 -0.198 3.752 3.960 -0.017 0.000 0.216 320 G C 1.818 176.615 174.900 -0.172 0.000 1.171 320 G CA 1.234 46.246 45.100 -0.146 0.000 0.775 320 G HN 0.545 nan 8.290 nan 0.000 0.543 321 V N -0.687 119.050 119.914 -0.296 0.000 2.759 321 V HA 0.039 4.149 4.120 -0.017 0.000 0.256 321 V C 2.459 178.482 176.094 -0.119 0.000 1.080 321 V CA 1.332 63.491 62.300 -0.236 0.000 1.101 321 V CB -0.354 31.273 31.823 -0.327 0.000 0.698 321 V HN 0.412 nan 8.190 nan 0.000 0.477 322 I N -0.142 120.380 120.570 -0.080 0.000 2.406 322 I HA -0.064 4.096 4.170 -0.017 0.000 0.249 322 I C 2.176 178.273 176.117 -0.034 0.000 1.122 322 I CA 1.410 62.685 61.300 -0.041 0.000 1.431 322 I CB -0.059 37.936 38.000 -0.007 0.000 1.087 322 I HN 0.288 nan 8.210 nan 0.000 0.424 323 L N 0.417 121.622 121.223 -0.030 0.000 2.591 323 L HA 0.173 4.503 4.340 -0.017 0.000 0.228 323 L C 1.722 178.576 176.870 -0.026 0.000 1.133 323 L CA 0.562 55.390 54.840 -0.019 0.000 0.880 323 L CB -0.446 41.608 42.059 -0.008 0.000 1.033 323 L HN 0.488 nan 8.230 nan 0.000 0.450 324 G N -0.330 108.445 108.800 -0.042 0.000 2.302 324 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.263 324 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.263 324 G C 0.573 175.454 174.900 -0.030 0.000 0.995 324 G CA 0.230 45.308 45.100 -0.037 0.000 0.622 324 G HN 0.229 nan 8.290 nan 0.000 0.538 325 K N 1.220 121.603 120.400 -0.027 0.000 2.180 325 K HA 0.510 4.820 4.320 -0.017 0.000 0.251 325 K C 0.691 177.282 176.600 -0.016 0.000 1.014 325 K CA 0.694 56.974 56.287 -0.012 0.000 0.913 325 K CB 0.452 32.952 32.500 0.000 0.000 1.008 325 K HN 0.661 nan 8.250 nan 0.000 0.490 326 T N -1.167 113.395 114.554 0.014 0.000 2.815 326 T HA 0.517 4.857 4.350 -0.017 0.000 0.289 326 T C 0.225 174.960 174.700 0.059 0.000 1.000 326 T CA -0.914 61.208 62.100 0.037 0.000 0.958 326 T CB 0.235 69.130 68.868 0.047 0.000 0.944 326 T HN 0.283 nan 8.240 nan 0.000 0.442 327 L N 2.731 123.988 121.223 0.057 0.000 2.436 327 L HA 0.426 4.756 4.340 -0.017 0.000 0.265 327 L C 1.186 178.164 176.870 0.179 0.000 1.168 327 L CA -0.844 54.048 54.840 0.087 0.000 0.815 327 L CB 0.923 42.868 42.059 -0.190 0.000 1.109 327 L HN 0.770 nan 8.230 nan 0.000 0.462 328 S N 0.626 116.521 115.700 0.326 0.000 2.516 328 S HA -0.042 4.418 4.470 -0.017 0.000 0.282 328 S C 1.326 176.067 174.600 0.235 0.000 1.286 328 S CA -0.075 58.264 58.200 0.231 0.000 1.066 328 S CB 0.854 64.152 63.200 0.164 0.000 0.884 328 S HN 0.706 nan 8.310 nan 0.000 0.491 329 S N 3.389 119.170 115.700 0.136 0.000 2.420 329 S HA -0.094 4.366 4.470 -0.017 0.000 0.237 329 S C 0.551 175.227 174.600 0.126 0.000 1.023 329 S CA 1.035 59.299 58.200 0.107 0.000 0.991 329 S CB -0.389 62.849 63.200 0.064 0.000 0.792 329 S HN 0.827 nan 8.310 nan 0.000 0.488 330 E N 1.462 121.734 120.200 0.120 0.000 2.331 330 E HA 0.189 4.529 4.350 -0.017 0.000 0.272 330 E C -0.247 176.422 176.600 0.114 0.000 1.036 330 E CA -0.492 55.975 56.400 0.113 0.000 0.864 330 E CB 0.515 30.258 29.700 0.072 0.000 1.035 330 E HN 0.240 nan 8.360 nan 0.000 0.408 331 I N 4.506 125.167 120.570 0.151 0.000 2.294 331 I HA 0.139 4.299 4.170 -0.017 0.000 0.295 331 I C -1.998 174.193 176.117 0.124 0.000 1.098 331 I CA -2.254 59.108 61.300 0.103 0.000 1.277 331 I CB -0.464 37.570 38.000 0.057 0.000 1.434 331 I HN 0.056 nan 8.210 nan 0.000 0.498 332 P HA -0.088 nan 4.420 nan 0.000 0.267 332 P C -0.275 177.077 177.300 0.087 0.000 1.195 332 P CA 0.104 63.116 63.100 -0.147 0.000 0.773 332 P CB 0.523 31.984 31.700 -0.397 0.000 0.837 333 D N 1.681 122.028 120.400 -0.088 0.000 2.308 333 D HA 0.179 4.809 4.640 -0.017 0.000 0.251 333 D C 0.019 176.357 176.300 0.064 0.000 1.127 333 D CA 0.236 54.126 54.000 -0.183 0.000 0.876 333 D CB 0.320 40.833 40.800 -0.478 0.000 1.176 333 D HN 0.442 nan 8.370 nan 0.000 0.446 334 H N 1.039 120.099 119.070 -0.016 0.000 3.110 334 H HA 0.253 4.799 4.556 -0.017 0.000 0.277 334 H C 0.340 175.643 175.328 -0.042 0.000 1.571 334 H CA -0.687 55.339 56.048 -0.036 0.000 1.206 334 H CB 0.349 30.100 29.762 -0.019 0.000 1.852 334 H HN 0.464 nan 8.280 nan 0.000 0.629 335 E N -0.096 119.981 120.200 -0.206 0.000 2.204 335 E HA -0.088 4.252 4.350 -0.017 0.000 0.195 335 E C -0.001 176.127 176.600 -0.786 0.000 0.990 335 E CA 1.232 57.314 56.400 -0.529 0.000 0.821 335 E CB 0.019 29.299 29.700 -0.701 0.000 0.750 335 E HN 0.370 nan 8.360 nan 0.000 0.477 336 F N -0.991 118.728 119.950 -0.384 0.000 2.668 336 F HA 0.177 4.694 4.527 -0.016 0.000 0.301 336 F C 1.017 176.738 175.800 -0.132 0.000 1.106 336 F CA -0.636 57.272 58.000 -0.154 0.000 1.289 336 F CB -0.221 38.880 39.000 0.170 0.000 1.006 336 F HN -0.007 nan 8.300 nan 0.000 0.535 337 F N 1.924 121.576 119.950 -0.497 0.000 2.115 337 F HA -0.346 4.172 4.527 -0.016 0.000 0.300 337 F C 2.531 178.513 175.800 0.304 0.000 1.092 337 F CA 2.335 60.293 58.000 -0.070 0.000 1.245 337 F CB -0.480 38.459 39.000 -0.101 0.000 0.995 337 F HN 0.098 nan 8.300 nan 0.000 0.481 338 T N -1.480 113.193 114.554 0.197 0.000 2.897 338 T HA -0.119 4.221 4.350 -0.017 0.000 0.271 338 T C 1.839 176.553 174.700 0.023 0.000 1.084 338 T CA 0.874 63.061 62.100 0.146 0.000 1.123 338 T CB -0.932 68.026 68.868 0.149 0.000 0.865 338 T HN 0.359 nan 8.240 nan 0.000 0.496 339 A N -0.090 122.749 122.820 0.033 0.000 2.251 339 A HA 0.311 4.621 4.320 -0.017 0.000 0.209 339 A C 1.023 178.312 177.584 -0.492 0.000 1.187 339 A CA -0.129 51.790 52.037 -0.198 0.000 0.823 339 A CB -0.637 18.232 19.000 -0.218 0.000 0.846 339 A HN 0.603 nan 8.150 nan 0.000 0.486 340 Y N 0.104 120.156 120.300 -0.413 0.000 2.532 340 Y HA 0.329 4.869 4.550 -0.016 0.000 0.283 340 Y C 1.647 176.934 175.900 -1.023 0.000 1.181 340 Y CA -0.674 57.098 58.100 -0.546 0.000 1.256 340 Y CB -0.401 37.832 38.460 -0.377 0.000 1.112 340 Y HN 0.258 nan 8.280 nan 0.000 0.521 341 G N 1.585 109.791 108.800 -0.989 0.000 2.636 341 G HA2 0.158 4.109 3.960 -0.017 0.000 0.246 341 G HA3 0.158 4.109 3.960 -0.017 0.000 0.246 341 G C -1.142 173.472 174.900 -0.477 0.000 1.216 341 G CA -0.765 43.738 45.100 -0.995 0.000 0.854 341 G HN 0.130 nan 8.290 nan 0.000 0.572 342 P HA 0.101 nan 4.420 nan 0.000 0.245 342 P C 0.337 177.655 177.300 0.030 0.000 1.199 342 P CA 0.509 63.544 63.100 -0.109 0.000 0.807 342 P CB 0.799 32.486 31.700 -0.022 0.000 1.002 343 D N -0.804 119.561 120.400 -0.059 0.000 2.277 343 D HA -0.025 4.605 4.640 -0.017 0.000 0.209 343 D C 0.139 176.600 176.300 0.268 0.000 0.970 343 D CA 0.489 54.556 54.000 0.111 0.000 0.874 343 D CB -0.261 40.560 40.800 0.035 0.000 0.982 343 D HN 0.118 nan 8.370 nan 0.000 0.504 344 Y N -0.603 119.694 120.300 -0.005 0.000 3.790 344 Y HA -0.245 4.295 4.550 -0.016 0.000 0.226 344 Y C 0.168 176.096 175.900 0.048 0.000 1.257 344 Y CA -0.223 57.871 58.100 -0.011 0.000 1.765 344 Y CB -2.192 36.236 38.460 -0.055 0.000 1.552 344 Y HN -0.099 nan 8.280 nan 0.000 0.650 345 V N -3.191 116.802 119.914 0.132 0.000 3.166 345 V HA 0.649 4.759 4.120 -0.017 0.000 0.317 345 V C 0.601 176.752 176.094 0.096 0.000 1.136 345 V CA -0.762 61.606 62.300 0.113 0.000 1.035 345 V CB 1.833 33.702 31.823 0.076 0.000 1.110 345 V HN 0.019 nan 8.190 nan 0.000 0.450 346 L N -0.087 121.185 121.223 0.082 0.000 2.375 346 L HA 0.436 4.766 4.340 -0.017 0.000 0.215 346 L C 0.993 177.839 176.870 -0.040 0.000 1.108 346 L CA 1.110 55.979 54.840 0.049 0.000 0.830 346 L CB -0.617 41.479 42.059 0.062 0.000 0.959 346 L HN 0.876 nan 8.230 nan 0.000 0.457 347 E N 0.254 120.423 120.200 -0.051 0.000 2.354 347 E HA 0.340 4.680 4.350 -0.017 0.000 0.269 347 E C -0.600 175.948 176.600 -0.088 0.000 1.036 347 E CA 0.329 56.667 56.400 -0.105 0.000 0.876 347 E CB 0.986 30.637 29.700 -0.082 0.000 1.009 347 E HN 0.164 nan 8.360 nan 0.000 0.416 348 I N 2.103 122.603 120.570 -0.116 0.000 2.406 348 I HA 0.194 4.354 4.170 -0.017 0.000 0.290 348 I C -0.384 175.683 176.117 -0.084 0.000 0.999 348 I CA -0.668 60.574 61.300 -0.096 0.000 1.124 348 I CB 1.893 39.827 38.000 -0.111 0.000 1.289 348 I HN 0.364 nan 8.210 nan 0.000 0.441 349 T N 7.123 121.638 114.554 -0.065 0.000 2.817 349 T HA 0.296 4.636 4.350 -0.017 0.000 0.293 349 T C -2.206 172.466 174.700 -0.046 0.000 0.964 349 T CA -0.984 61.085 62.100 -0.052 0.000 1.085 349 T CB 0.940 69.784 68.868 -0.040 0.000 0.921 349 T HN 0.290 nan 8.240 nan 0.000 0.502 350 P HA 0.197 nan 4.420 nan 0.000 0.271 350 P C -0.511 176.775 177.300 -0.025 0.000 1.244 350 P CA -0.333 62.747 63.100 -0.032 0.000 0.793 350 P CB 0.463 32.146 31.700 -0.029 0.000 0.984 351 S N -0.129 115.560 115.700 -0.017 0.000 2.578 351 S HA 0.165 4.625 4.470 -0.017 0.000 0.283 351 S C -0.124 174.471 174.600 -0.009 0.000 1.195 351 S CA -0.487 57.705 58.200 -0.013 0.000 1.050 351 S CB 0.351 63.547 63.200 -0.007 0.000 1.012 351 S HN 0.387 nan 8.310 nan 0.000 0.511 352 C N 4.342 123.637 119.300 -0.009 0.000 3.031 352 C HA 0.294 4.744 4.460 -0.017 0.000 0.489 352 C C 0.880 175.868 174.990 -0.003 0.000 1.020 352 C CA -0.467 58.547 59.018 -0.007 0.000 1.104 352 C CB -2.431 25.305 27.740 -0.007 0.000 1.470 352 C HN 0.742 nan 8.230 nan 0.000 0.583 353 R N 1.037 121.536 120.500 -0.002 0.000 2.604 353 R HA 0.554 4.884 4.340 -0.017 0.000 0.270 353 R C -3.094 173.206 176.300 -0.000 0.000 1.052 353 R CA -1.283 54.818 56.100 0.001 0.000 0.902 353 R CB 0.310 30.614 30.300 0.006 0.000 1.233 353 R HN 0.088 nan 8.270 nan 0.000 0.455 354 P HA -0.122 nan 4.420 nan 0.000 0.263 354 P C -0.929 176.367 177.300 -0.007 0.000 1.168 354 P CA 0.310 63.408 63.100 -0.003 0.000 0.759 354 P CB 0.505 32.205 31.700 0.001 0.000 0.782 355 D N 3.368 123.758 120.400 -0.016 0.000 2.456 355 D HA 0.051 4.681 4.640 -0.017 0.000 0.219 355 D C 0.701 176.981 176.300 -0.034 0.000 1.126 355 D CA -0.515 53.466 54.000 -0.031 0.000 0.890 355 D CB 0.304 41.079 40.800 -0.042 0.000 1.025 355 D HN 0.082 nan 8.370 nan 0.000 0.511 356 R N 2.818 123.300 120.500 -0.029 0.000 2.391 356 R HA 0.086 4.416 4.340 -0.017 0.000 0.225 356 R C -0.229 176.045 176.300 -0.045 0.000 1.079 356 R CA -0.092 55.993 56.100 -0.024 0.000 1.147 356 R CB -0.543 29.751 30.300 -0.010 0.000 1.103 356 R HN 0.346 nan 8.270 nan 0.000 0.499 357 N N 1.990 120.650 118.700 -0.067 0.000 2.439 357 N HA 0.074 4.804 4.740 -0.017 0.000 0.249 357 N C -0.604 174.839 175.510 -0.113 0.000 1.003 357 N CA -0.130 52.860 53.050 -0.100 0.000 0.942 357 N CB 1.330 39.746 38.487 -0.118 0.000 1.115 357 N HN 0.022 nan 8.380 nan 0.000 0.505 358 E N 2.904 123.000 120.200 -0.175 0.000 2.223 358 E HA 0.103 4.443 4.350 -0.017 0.000 0.282 358 E C -1.195 175.231 176.600 -0.291 0.000 1.046 358 E CA -1.456 54.806 56.400 -0.231 0.000 0.857 358 E CB 0.951 30.396 29.700 -0.425 0.000 1.055 358 E HN 0.368 nan 8.360 nan 0.000 0.409 359 P HA -0.290 nan 4.420 nan 0.000 0.217 359 P C 0.898 178.166 177.300 -0.053 0.000 1.148 359 P CA 1.624 64.686 63.100 -0.063 0.000 0.834 359 P CB 0.030 31.734 31.700 0.006 0.000 0.783 360 H N -0.340 118.718 119.070 -0.020 0.000 2.395 360 H HA 0.031 4.577 4.556 -0.017 0.000 0.299 360 H C 2.084 177.400 175.328 -0.020 0.000 1.070 360 H CA 0.965 57.003 56.048 -0.016 0.000 1.356 360 H CB -0.723 29.033 29.762 -0.010 0.000 1.401 360 H HN 0.003 nan 8.280 nan 0.000 0.524 361 R N 1.431 121.653 120.500 -0.464 0.000 2.092 361 R HA -0.023 4.308 4.340 -0.017 0.000 0.231 361 R C 2.384 178.592 176.300 -0.153 0.000 1.119 361 R CA 0.891 56.839 56.100 -0.253 0.000 0.970 361 R CB -0.652 29.449 30.300 -0.332 0.000 0.864 361 R HN 0.305 nan 8.270 nan 0.000 0.440 362 I N 0.755 121.226 120.570 -0.165 0.000 2.264 362 I HA -0.232 3.928 4.170 -0.017 0.000 0.248 362 I C 2.060 178.123 176.117 -0.089 0.000 1.111 362 I CA 1.383 62.606 61.300 -0.129 0.000 1.382 362 I CB -1.063 36.861 38.000 -0.125 0.000 1.060 362 I HN 0.284 nan 8.210 nan 0.000 0.418 363 Q N 1.068 120.834 119.800 -0.056 0.000 2.049 363 Q HA -0.164 4.166 4.340 -0.017 0.000 0.198 363 Q C 2.228 178.226 176.000 -0.003 0.000 0.971 363 Q CA 1.503 57.293 55.803 -0.023 0.000 0.833 363 Q CB -0.207 28.532 28.738 0.003 0.000 0.896 363 Q HN 0.458 nan 8.270 nan 0.000 0.434 364 Q N -0.381 119.427 119.800 0.012 0.000 2.173 364 Q HA -0.198 4.132 4.340 -0.017 0.000 0.208 364 Q C 1.968 177.997 176.000 0.048 0.000 0.989 364 Q CA 1.670 57.498 55.803 0.042 0.000 0.872 364 Q CB -0.221 28.546 28.738 0.048 0.000 0.909 364 Q HN 0.470 nan 8.270 nan 0.000 0.420 365 I N 0.039 120.599 120.570 -0.018 0.000 2.162 365 I HA -0.263 3.897 4.170 -0.017 0.000 0.238 365 I C 2.145 178.252 176.117 -0.017 0.000 1.076 365 I CA 0.839 62.108 61.300 -0.052 0.000 1.353 365 I CB -0.352 37.571 38.000 -0.128 0.000 1.063 365 I HN 0.156 nan 8.210 nan 0.000 0.408 366 L N 0.860 122.057 121.223 -0.044 0.000 2.137 366 L HA -0.285 4.045 4.340 -0.017 0.000 0.213 366 L C 2.192 179.059 176.870 -0.004 0.000 1.085 366 L CA 1.540 56.355 54.840 -0.041 0.000 0.760 366 L CB -0.853 41.172 42.059 -0.056 0.000 0.893 366 L HN 0.349 nan 8.230 nan 0.000 0.434 367 N N -0.979 117.733 118.700 0.020 0.000 2.047 367 N HA -0.222 4.508 4.740 -0.017 0.000 0.193 367 N C 1.690 177.236 175.510 0.059 0.000 1.055 367 N CA 1.174 54.241 53.050 0.029 0.000 0.847 367 N CB -0.639 37.867 38.487 0.031 0.000 1.038 367 N HN 0.162 nan 8.380 nan 0.000 0.427 368 Y N 1.232 121.503 120.300 -0.047 0.000 2.173 368 Y HA -0.220 4.320 4.550 -0.016 0.000 0.282 368 Y C 1.855 177.721 175.900 -0.057 0.000 1.192 368 Y CA 1.487 59.558 58.100 -0.048 0.000 1.176 368 Y CB -0.333 38.094 38.460 -0.055 0.000 0.969 368 Y HN 0.125 nan 8.280 nan 0.000 0.519 369 I N -0.677 119.997 120.570 0.174 0.000 2.339 369 I HA -0.216 3.944 4.170 -0.017 0.000 0.245 369 I C 2.527 178.655 176.117 0.018 0.000 1.096 369 I CA 1.031 62.380 61.300 0.081 0.000 1.408 369 I CB -0.524 37.483 38.000 0.012 0.000 1.092 369 I HN -0.038 nan 8.210 nan 0.000 0.423 370 K N 1.754 122.157 120.400 0.005 0.000 2.113 370 K HA -0.188 4.122 4.320 -0.017 0.000 0.208 370 K C 1.814 178.395 176.600 -0.033 0.000 1.047 370 K CA 2.003 58.282 56.287 -0.013 0.000 0.928 370 K CB -0.517 31.977 32.500 -0.010 0.000 0.716 370 K HN 0.422 nan 8.250 nan 0.000 0.446 371 G N -0.320 108.450 108.800 -0.049 0.000 2.777 371 G HA2 -0.077 3.873 3.960 -0.017 0.000 0.211 371 G HA3 -0.077 3.873 3.960 -0.017 0.000 0.211 371 G C 1.206 175.989 174.900 -0.195 0.000 1.149 371 G CA 0.017 45.062 45.100 -0.091 0.000 0.785 371 G HN 0.419 nan 8.290 nan 0.000 0.536 372 N N -0.474 118.120 118.700 -0.176 0.000 2.368 372 N HA 0.036 4.766 4.740 -0.017 0.000 0.176 372 N C 1.635 176.964 175.510 -0.301 0.000 1.021 372 N CA -0.072 52.807 53.050 -0.285 0.000 0.888 372 N CB 0.103 38.638 38.487 0.080 0.000 0.995 372 N HN 0.069 nan 8.380 nan 0.000 0.437 373 L N 1.333 122.476 121.223 -0.134 0.000 2.291 373 L HA -0.036 4.294 4.340 -0.017 0.000 0.214 373 L C 2.063 178.875 176.870 -0.096 0.000 1.120 373 L CA 1.200 55.977 54.840 -0.105 0.000 0.799 373 L CB -0.387 41.642 42.059 -0.050 0.000 0.925 373 L HN -0.015 nan 8.230 nan 0.000 0.446 374 K N -0.507 119.846 120.400 -0.078 0.000 2.127 374 K HA -0.195 4.115 4.320 -0.017 0.000 0.208 374 K C 1.941 178.574 176.600 0.054 0.000 1.047 374 K CA 1.547 57.840 56.287 0.010 0.000 0.927 374 K CB -0.195 32.346 32.500 0.067 0.000 0.716 374 K HN 0.538 nan 8.250 nan 0.000 0.450 375 H N -1.327 117.564 119.070 -0.297 0.000 2.555 375 H HA 0.060 4.606 4.556 -0.017 0.000 0.269 375 H C -0.250 174.962 175.328 -0.193 0.000 0.988 375 H CA -0.343 55.502 56.048 -0.338 0.000 1.178 375 H CB 0.343 29.648 29.762 -0.762 0.000 1.373 375 H HN -0.096 nan 8.280 nan 0.000 0.588 376 V N 4.303 124.183 119.914 -0.056 0.000 2.415 376 V HA -0.046 4.064 4.120 -0.017 0.000 0.267 376 V C 1.163 177.284 176.094 0.046 0.000 1.042 376 V CA -0.309 61.958 62.300 -0.055 0.000 1.000 376 V CB 0.410 32.145 31.823 -0.147 0.000 1.015 376 V HN 0.157 nan 8.190 nan 0.000 0.478 377 V N 0.000 119.990 119.914 0.127 0.000 2.409 377 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 377 V CA 0.000 62.354 62.300 0.090 0.000 1.235 377 V CB 0.000 31.896 31.823 0.121 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556