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 3ewf_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEGDDDHPDS IEYGLGYDCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHA 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 0.000 176.875 176.870 0.009 0.000 1.165 14 L CA 0.000 54.847 54.840 0.012 0.000 0.813 14 L CB 0.000 42.065 42.059 0.010 0.000 0.961 15 V N 2.980 122.901 119.914 0.011 0.000 2.394 15 V HA 0.563 4.710 4.120 0.045 0.000 0.282 15 V C -1.731 174.373 176.094 0.018 0.000 1.031 15 V CA -1.148 61.158 62.300 0.011 0.000 0.881 15 V CB 1.856 33.685 31.823 0.011 0.000 0.982 15 V HN 0.137 nan 8.190 nan 0.000 0.451 16 P HA 0.016 nan 4.420 nan 0.000 0.264 16 P C -0.587 176.744 177.300 0.050 0.000 1.179 16 P CA 0.192 63.305 63.100 0.022 0.000 0.763 16 P CB 0.363 32.073 31.700 0.017 0.000 0.806 17 V N 4.522 124.463 119.914 0.045 0.000 2.465 17 V HA 0.184 4.331 4.120 0.045 0.000 0.279 17 V C -0.436 175.728 176.094 0.117 0.000 1.045 17 V CA -0.204 62.139 62.300 0.071 0.000 0.938 17 V CB 0.558 32.399 31.823 0.030 0.000 0.986 17 V HN 0.431 nan 8.190 nan 0.000 0.467 18 Y N 5.653 125.967 120.300 0.024 0.000 2.345 18 Y HA 0.505 5.077 4.550 0.036 0.000 0.331 18 Y C -0.049 175.904 175.900 0.089 0.000 0.959 18 Y CA -1.098 57.032 58.100 0.049 0.000 1.204 18 Y CB 0.994 39.526 38.460 0.120 0.000 1.135 18 Y HN 0.436 nan 8.280 nan 0.000 0.477 19 I N 8.116 128.527 120.570 -0.264 0.000 2.421 19 I HA 0.036 4.234 4.170 0.045 0.000 0.291 19 I C -0.630 175.334 176.117 -0.254 0.000 1.089 19 I CA 0.209 61.372 61.300 -0.229 0.000 1.354 19 I CB -0.930 36.927 38.000 -0.238 0.000 1.413 19 I HN 0.644 nan 8.210 nan 0.000 0.513 20 Y N 5.609 125.778 120.300 -0.218 0.000 2.571 20 Y HA 0.610 5.178 4.550 0.030 0.000 0.341 20 Y C -0.811 175.087 175.900 -0.002 0.000 1.076 20 Y CA -0.971 57.066 58.100 -0.104 0.000 1.029 20 Y CB 1.979 40.416 38.460 -0.039 0.000 1.308 20 Y HN 0.491 nan 8.280 nan 0.000 0.461 21 S N 5.241 120.207 115.700 -1.223 0.000 2.583 21 S HA 0.352 4.849 4.470 0.045 0.000 0.294 21 S C -2.822 171.259 174.600 -0.864 0.000 1.121 21 S CA -0.909 56.763 58.200 -0.881 0.000 0.910 21 S CB 1.627 64.648 63.200 -0.298 0.000 1.102 21 S HN 0.420 nan 8.310 nan 0.000 0.451 22 P HA -0.089 nan 4.420 nan 0.000 0.216 22 P C 0.839 178.086 177.300 -0.088 0.000 1.150 22 P CA 1.390 64.378 63.100 -0.187 0.000 0.843 22 P CB 0.163 31.855 31.700 -0.012 0.000 0.787 23 E N -1.961 118.194 120.200 -0.074 0.000 2.106 23 E HA -0.180 4.197 4.350 0.045 0.000 0.192 23 E C 1.956 178.574 176.600 0.031 0.000 0.984 23 E CA 0.951 57.347 56.400 -0.005 0.000 0.806 23 E CB -1.153 28.552 29.700 0.009 0.000 0.750 23 E HN 0.411 nan 8.360 nan 0.000 0.458 24 Y N 0.492 120.711 120.300 -0.135 0.000 2.133 24 Y HA -0.246 4.330 4.550 0.043 0.000 0.287 24 Y C 2.104 177.968 175.900 -0.060 0.000 1.134 24 Y CA 1.107 59.148 58.100 -0.098 0.000 1.133 24 Y CB -0.094 38.278 38.460 -0.147 0.000 0.987 24 Y HN -0.138 nan 8.280 nan 0.000 0.502 25 V N -0.322 119.485 119.914 -0.179 0.000 2.332 25 V HA -0.332 3.815 4.120 0.045 0.000 0.248 25 V C 2.622 178.643 176.094 -0.122 0.000 1.055 25 V CA 2.115 64.323 62.300 -0.154 0.000 1.038 25 V CB -0.981 30.892 31.823 0.083 0.000 0.651 25 V HN 0.554 nan 8.190 nan 0.000 0.450 26 S N -1.008 114.650 115.700 -0.069 0.000 2.382 26 S HA -0.225 4.272 4.470 0.045 0.000 0.228 26 S C 1.987 176.496 174.600 -0.152 0.000 1.027 26 S CA 1.934 60.100 58.200 -0.057 0.000 0.991 26 S CB -0.254 62.940 63.200 -0.010 0.000 0.823 26 S HN 0.524 nan 8.310 nan 0.000 0.469 27 M N 0.080 119.572 119.600 -0.181 0.000 2.200 27 M HA -0.066 4.441 4.480 0.045 0.000 0.265 27 M C 2.394 178.355 176.300 -0.563 0.000 1.066 27 M CA 1.069 56.164 55.300 -0.341 0.000 1.127 27 M CB -0.536 32.055 32.600 -0.014 0.000 1.379 27 M HN 0.461 nan 8.290 nan 0.000 0.420 28 C N 0.493 119.554 119.300 -0.399 0.000 2.435 28 C HA -0.118 4.369 4.460 0.045 0.000 0.279 28 C C 2.004 176.838 174.990 -0.260 0.000 1.321 28 C CA 0.646 59.465 59.018 -0.332 0.000 1.752 28 C CB -1.073 26.472 27.740 -0.325 0.000 1.959 28 C HN 0.512 nan 8.230 nan 0.000 0.500 29 D N 0.341 120.609 120.400 -0.220 0.000 2.309 29 D HA -0.094 4.574 4.640 0.045 0.000 0.212 29 D C 2.195 178.377 176.300 -0.197 0.000 0.968 29 D CA 1.055 54.967 54.000 -0.146 0.000 0.882 29 D CB -0.291 40.462 40.800 -0.078 0.000 0.918 29 D HN 0.436 nan 8.370 nan 0.000 0.503 30 S N -0.627 114.863 115.700 -0.351 0.000 2.562 30 S HA 0.021 4.518 4.470 0.045 0.000 0.221 30 S C 0.513 174.921 174.600 -0.320 0.000 0.975 30 S CA -0.379 57.590 58.200 -0.385 0.000 0.918 30 S CB -0.051 62.745 63.200 -0.674 0.000 0.772 30 S HN -0.022 nan 8.310 nan 0.000 0.531 31 L N 2.158 123.203 121.223 -0.298 0.000 2.513 31 L HA 0.235 4.602 4.340 0.045 0.000 0.272 31 L C 1.491 178.272 176.870 -0.148 0.000 1.187 31 L CA 0.371 55.086 54.840 -0.207 0.000 0.895 31 L CB -0.083 41.845 42.059 -0.219 0.000 1.147 31 L HN 0.208 nan 8.230 nan 0.000 0.483 32 A N 4.226 126.978 122.820 -0.114 0.000 1.881 32 A HA -0.263 4.084 4.320 0.045 0.000 0.219 32 A C 2.013 179.492 177.584 -0.175 0.000 1.215 32 A CA 1.901 53.867 52.037 -0.118 0.000 0.648 32 A CB -0.402 18.543 19.000 -0.091 0.000 0.832 32 A HN 0.696 nan 8.150 nan 0.000 0.455 33 K N -0.684 119.557 120.400 -0.264 0.000 2.504 33 K HA 0.117 4.464 4.320 0.045 0.000 0.195 33 K C 0.667 177.188 176.600 -0.132 0.000 1.036 33 K CA 0.967 57.043 56.287 -0.351 0.000 0.984 33 K CB -0.235 31.769 32.500 -0.827 0.000 0.788 33 K HN 0.802 nan 8.250 nan 0.000 0.488 34 I N -3.381 117.139 120.570 -0.083 0.000 2.864 34 I HA 0.340 4.538 4.170 0.045 0.000 0.328 34 I C -2.778 173.305 176.117 -0.057 0.000 1.436 34 I CA -2.300 58.984 61.300 -0.027 0.000 0.821 34 I CB 1.314 39.342 38.000 0.047 0.000 2.121 34 I HN -0.324 nan 8.210 nan 0.000 0.582 35 P HA 0.079 nan 4.420 nan 0.000 0.262 35 P C 0.073 177.333 177.300 -0.067 0.000 1.182 35 P CA 0.507 63.564 63.100 -0.071 0.000 0.761 35 P CB 0.462 32.128 31.700 -0.058 0.000 0.795 36 K N 0.766 121.130 120.400 -0.060 0.000 3.584 36 K HA -0.302 4.045 4.320 0.045 0.000 0.300 36 K C 1.526 178.049 176.600 -0.127 0.000 1.285 36 K CA 1.136 57.389 56.287 -0.058 0.000 1.008 36 K CB -1.210 31.267 32.500 -0.038 0.000 1.271 36 K HN 0.359 nan 8.250 nan 0.000 0.447 37 R N 1.158 121.596 120.500 -0.104 0.000 2.091 37 R HA -0.129 4.238 4.340 0.045 0.000 0.238 37 R C 2.332 178.616 176.300 -0.027 0.000 1.136 37 R CA 1.801 57.837 56.100 -0.107 0.000 0.959 37 R CB -0.225 30.037 30.300 -0.064 0.000 0.856 37 R HN 0.403 nan 8.270 nan 0.000 0.437 38 A N -0.064 122.776 122.820 0.033 0.000 1.883 38 A HA -0.174 4.173 4.320 0.045 0.000 0.217 38 A C 2.229 179.902 177.584 0.149 0.000 1.186 38 A CA 2.040 54.140 52.037 0.106 0.000 0.624 38 A CB -0.632 18.381 19.000 0.022 0.000 0.822 38 A HN 0.394 nan 8.150 nan 0.000 0.444 39 S N -0.635 115.129 115.700 0.107 0.000 2.368 39 S HA -0.150 4.347 4.470 0.045 0.000 0.225 39 S C 2.047 176.744 174.600 0.163 0.000 1.030 39 S CA 1.780 60.114 58.200 0.223 0.000 0.999 39 S CB -0.399 62.979 63.200 0.298 0.000 0.844 39 S HN 0.580 nan 8.310 nan 0.000 0.459 40 M N 0.481 119.944 119.600 -0.228 0.000 2.117 40 M HA -0.103 4.405 4.480 0.045 0.000 0.262 40 M C 2.125 178.437 176.300 0.021 0.000 1.065 40 M CA 1.179 56.265 55.300 -0.357 0.000 1.114 40 M CB -0.647 31.606 32.600 -0.578 0.000 1.361 40 M HN 0.161 nan 8.290 nan 0.000 0.408 41 V N -0.404 119.546 119.914 0.061 0.000 2.237 41 V HA -0.309 3.838 4.120 0.045 0.000 0.245 41 V C 2.340 178.566 176.094 0.220 0.000 1.046 41 V CA 2.489 64.872 62.300 0.138 0.000 1.007 41 V CB -0.964 31.006 31.823 0.244 0.000 0.638 41 V HN 0.484 nan 8.190 nan 0.000 0.445 42 H N -0.016 119.188 119.070 0.224 0.000 2.319 42 H HA -0.162 4.415 4.556 0.035 0.000 0.299 42 H C 2.567 177.957 175.328 0.104 0.000 1.092 42 H CA 2.071 58.254 56.048 0.225 0.000 1.302 42 H CB -0.402 29.506 29.762 0.243 0.000 1.373 42 H HN 0.333 nan 8.280 nan 0.000 0.497 43 S N -0.818 114.917 115.700 0.059 0.000 2.365 43 S HA -0.155 4.342 4.470 0.045 0.000 0.225 43 S C 2.128 176.651 174.600 -0.128 0.000 1.039 43 S CA 1.393 59.624 58.200 0.052 0.000 1.033 43 S CB -0.566 62.944 63.200 0.517 0.000 0.887 43 S HN 0.411 nan 8.310 nan 0.000 0.447 44 L N 1.313 122.473 121.223 -0.105 0.000 2.093 44 L HA 0.153 4.520 4.340 0.045 0.000 0.208 44 L C 1.994 178.832 176.870 -0.053 0.000 1.085 44 L CA 1.477 56.174 54.840 -0.239 0.000 0.755 44 L CB -0.554 41.468 42.059 -0.061 0.000 0.904 44 L HN 0.391 nan 8.230 nan 0.000 0.435 45 I N -0.531 120.012 120.570 -0.045 0.000 2.179 45 I HA -0.297 3.900 4.170 0.045 0.000 0.242 45 I C 2.499 178.549 176.117 -0.112 0.000 1.088 45 I CA 1.691 62.976 61.300 -0.024 0.000 1.357 45 I CB -0.237 37.764 38.000 0.002 0.000 1.051 45 I HN 0.428 nan 8.210 nan 0.000 0.409 46 E N 1.317 121.294 120.200 -0.371 0.000 2.106 46 E HA -0.218 4.160 4.350 0.045 0.000 0.192 46 E C 2.201 178.674 176.600 -0.212 0.000 0.984 46 E CA 1.173 57.254 56.400 -0.531 0.000 0.806 46 E CB -0.028 29.148 29.700 -0.873 0.000 0.750 46 E HN 0.462 nan 8.360 nan 0.000 0.458 47 A N -0.160 122.530 122.820 -0.218 0.000 2.070 47 A HA -0.148 4.200 4.320 0.045 0.000 0.220 47 A C 1.346 178.794 177.584 -0.226 0.000 1.159 47 A CA 0.979 52.880 52.037 -0.227 0.000 0.656 47 A CB -0.530 18.226 19.000 -0.408 0.000 0.800 47 A HN 0.447 nan 8.150 nan 0.000 0.453 48 Y N -1.558 118.678 120.300 -0.106 0.000 2.457 48 Y HA 0.380 4.954 4.550 0.041 0.000 0.263 48 Y C 1.546 177.438 175.900 -0.013 0.000 1.164 48 Y CA 0.078 58.145 58.100 -0.056 0.000 1.274 48 Y CB 0.042 38.468 38.460 -0.057 0.000 1.097 48 Y HN 0.469 nan 8.280 nan 0.000 0.523 49 A N -0.234 122.675 122.820 0.148 0.000 2.860 49 A HA -0.258 4.089 4.320 0.045 0.000 0.267 49 A C 1.183 178.825 177.584 0.097 0.000 1.421 49 A CA 1.215 53.351 52.037 0.165 0.000 0.831 49 A CB -2.127 16.907 19.000 0.057 0.000 1.041 49 A HN 0.544 nan 8.150 nan 0.000 0.623 50 L N -0.493 120.814 121.223 0.140 0.000 2.240 50 L HA -0.098 4.269 4.340 0.045 0.000 0.211 50 L C 2.656 179.503 176.870 -0.039 0.000 1.106 50 L CA 1.133 55.989 54.840 0.027 0.000 0.793 50 L CB -0.686 41.378 42.059 0.009 0.000 0.927 50 L HN 0.884 nan 8.230 nan 0.000 0.446 51 H N -0.020 118.927 119.070 -0.205 0.000 2.489 51 H HA -0.075 4.515 4.556 0.056 0.000 0.293 51 H C 1.453 176.722 175.328 -0.099 0.000 1.066 51 H CA 0.696 56.593 56.048 -0.250 0.000 1.305 51 H CB -0.374 29.239 29.762 -0.249 0.000 1.386 51 H HN 0.246 nan 8.280 nan 0.000 0.551 52 K N 0.759 120.778 120.400 -0.635 0.000 2.365 52 K HA -0.045 4.303 4.320 0.045 0.000 0.199 52 K C 1.321 177.809 176.600 -0.186 0.000 1.045 52 K CA 0.604 56.626 56.287 -0.441 0.000 0.962 52 K CB 0.141 32.397 32.500 -0.408 0.000 0.759 52 K HN 0.552 nan 8.250 nan 0.000 0.469 53 Q N -0.308 119.412 119.800 -0.134 0.000 2.220 53 Q HA 0.262 4.629 4.340 0.045 0.000 0.205 53 Q C 0.149 176.126 176.000 -0.039 0.000 0.865 53 Q CA -0.053 55.708 55.803 -0.069 0.000 0.960 53 Q CB 0.485 29.191 28.738 -0.053 0.000 1.097 53 Q HN 0.168 nan 8.270 nan 0.000 0.493 54 M N -0.242 119.338 119.600 -0.033 0.000 2.658 54 M HA 0.414 4.921 4.480 0.045 0.000 0.295 54 M C -0.652 175.683 176.300 0.057 0.000 1.248 54 M CA -0.841 54.472 55.300 0.020 0.000 0.843 54 M CB 2.568 35.191 32.600 0.038 0.000 1.749 54 M HN -0.146 nan 8.290 nan 0.000 0.464 55 R N 1.808 122.359 120.500 0.085 0.000 2.205 55 R HA 0.491 4.859 4.340 0.045 0.000 0.342 55 R C -1.236 175.158 176.300 0.155 0.000 1.058 55 R CA -0.252 55.904 56.100 0.094 0.000 0.904 55 R CB 0.169 30.509 30.300 0.066 0.000 1.089 55 R HN 0.647 nan 8.270 nan 0.000 0.471 56 I N 5.386 126.071 120.570 0.191 0.000 2.452 56 I HA 0.082 4.279 4.170 0.045 0.000 0.287 56 I C -0.340 175.881 176.117 0.175 0.000 1.079 56 I CA -0.314 61.149 61.300 0.272 0.000 1.387 56 I CB 1.254 39.464 38.000 0.351 0.000 1.404 56 I HN 0.293 nan 8.210 nan 0.000 0.522 57 V N 7.132 127.126 119.914 0.132 0.000 2.409 57 V HA 0.239 4.386 4.120 0.045 0.000 0.291 57 V C 0.189 176.281 176.094 -0.003 0.000 1.020 57 V CA -0.977 61.353 62.300 0.050 0.000 0.848 57 V CB 1.675 33.508 31.823 0.017 0.000 0.990 57 V HN 0.633 nan 8.190 nan 0.000 0.430 58 K N 7.136 127.523 120.400 -0.021 0.000 2.368 58 K HA 0.309 4.656 4.320 0.045 0.000 0.282 58 K C -2.223 174.298 176.600 -0.131 0.000 1.035 58 K CA -1.191 55.045 56.287 -0.085 0.000 0.973 58 K CB 0.959 33.422 32.500 -0.060 0.000 0.957 58 K HN 0.447 nan 8.250 nan 0.000 0.474 59 P HA 0.145 nan 4.420 nan 0.000 0.277 59 P C -1.298 175.890 177.300 -0.186 0.000 1.240 59 P CA -0.296 62.642 63.100 -0.270 0.000 0.798 59 P CB 1.105 32.475 31.700 -0.550 0.000 0.979 60 K N 0.620 120.939 120.400 -0.134 0.000 2.098 60 K HA 0.394 4.741 4.320 0.045 0.000 0.258 60 K C -0.026 176.527 176.600 -0.078 0.000 0.973 60 K CA -1.095 55.142 56.287 -0.082 0.000 0.898 60 K CB 1.544 34.014 32.500 -0.051 0.000 1.057 60 K HN 0.318 nan 8.250 nan 0.000 0.447 61 V N -0.385 119.499 119.914 -0.050 0.000 2.583 61 V HA 0.442 4.589 4.120 0.045 0.000 0.287 61 V C 0.233 176.309 176.094 -0.031 0.000 1.051 61 V CA -0.847 61.429 62.300 -0.041 0.000 1.010 61 V CB 0.852 32.657 31.823 -0.030 0.000 0.988 61 V HN 0.816 nan 8.190 nan 0.000 0.478 62 A N 4.625 127.426 122.820 -0.032 0.000 2.477 62 A HA 0.563 4.910 4.320 0.045 0.000 0.246 62 A C 0.840 178.421 177.584 -0.005 0.000 1.078 62 A CA 0.348 52.379 52.037 -0.009 0.000 0.770 62 A CB -0.171 18.832 19.000 0.005 0.000 1.011 62 A HN 1.765 nan 8.150 nan 0.000 0.494 63 S N 2.314 118.028 115.700 0.022 0.000 2.617 63 S HA 0.311 4.808 4.470 0.045 0.000 0.269 63 S C 0.995 175.634 174.600 0.065 0.000 1.292 63 S CA 0.072 58.295 58.200 0.039 0.000 1.010 63 S CB 0.616 63.838 63.200 0.037 0.000 0.944 63 S HN 0.751 nan 8.310 nan 0.000 0.536 64 M N 0.984 120.637 119.600 0.088 0.000 2.202 64 M HA -0.061 4.446 4.480 0.045 0.000 0.262 64 M C 1.770 178.129 176.300 0.097 0.000 1.063 64 M CA 1.739 57.110 55.300 0.119 0.000 1.097 64 M CB -1.018 31.647 32.600 0.108 0.000 1.382 64 M HN 0.935 nan 8.290 nan 0.000 0.413 65 E N -0.600 119.644 120.200 0.074 0.000 2.072 65 E HA -0.177 4.200 4.350 0.045 0.000 0.190 65 E C 1.922 178.570 176.600 0.080 0.000 0.982 65 E CA 1.478 57.919 56.400 0.068 0.000 0.803 65 E CB -0.071 29.659 29.700 0.051 0.000 0.755 65 E HN 0.621 nan 8.360 nan 0.000 0.453 66 E N 0.209 120.456 120.200 0.078 0.000 2.047 66 E HA -0.176 4.201 4.350 0.045 0.000 0.191 66 E C 2.085 178.761 176.600 0.127 0.000 0.987 66 E CA 1.090 57.543 56.400 0.088 0.000 0.799 66 E CB -0.073 29.669 29.700 0.070 0.000 0.752 66 E HN 0.284 nan 8.360 nan 0.000 0.449 67 M N 0.425 120.111 119.600 0.142 0.000 2.213 67 M HA -0.096 4.411 4.480 0.045 0.000 0.263 67 M C 2.342 178.793 176.300 0.251 0.000 1.062 67 M CA 1.170 56.604 55.300 0.223 0.000 1.105 67 M CB -0.150 32.564 32.600 0.190 0.000 1.385 67 M HN 0.077 nan 8.290 nan 0.000 0.417 68 A N 0.334 123.258 122.820 0.173 0.000 2.209 68 A HA -0.074 4.273 4.320 0.045 0.000 0.212 68 A C 2.084 179.734 177.584 0.111 0.000 1.158 68 A CA 1.557 53.677 52.037 0.138 0.000 0.742 68 A CB -1.085 17.974 19.000 0.099 0.000 0.790 68 A HN 0.608 nan 8.150 nan 0.000 0.472 69 T N -4.623 110.008 114.554 0.130 0.000 3.051 69 T HA -0.013 4.364 4.350 0.045 0.000 0.269 69 T C 1.144 175.939 174.700 0.158 0.000 1.127 69 T CA 1.420 63.592 62.100 0.121 0.000 1.107 69 T CB -0.245 68.696 68.868 0.121 0.000 0.898 69 T HN 0.459 nan 8.240 nan 0.000 0.517 70 F N 0.541 120.465 119.950 -0.044 0.000 2.455 70 F HA 0.357 4.911 4.527 0.046 0.000 0.278 70 F C 0.505 176.190 175.800 -0.192 0.000 0.887 70 F CA -0.827 57.067 58.000 -0.176 0.000 1.104 70 F CB 0.362 39.177 39.000 -0.308 0.000 0.949 70 F HN 0.057 nan 8.300 nan 0.000 0.750 71 H N 1.959 120.952 119.070 -0.128 0.000 2.582 71 H HA 0.276 4.858 4.556 0.045 0.000 0.345 71 H C 0.427 175.726 175.328 -0.047 0.000 1.104 71 H CA 0.596 56.551 56.048 -0.155 0.000 1.390 71 H CB 1.022 30.870 29.762 0.142 0.000 1.461 71 H HN 0.179 nan 8.280 nan 0.000 0.551 72 T N -0.307 114.297 114.554 0.083 0.000 2.898 72 T HA -0.005 4.373 4.350 0.045 0.000 0.301 72 T C 1.105 175.873 174.700 0.113 0.000 1.049 72 T CA -0.724 61.421 62.100 0.074 0.000 1.095 72 T CB 0.909 69.817 68.868 0.066 0.000 0.976 72 T HN 0.436 nan 8.240 nan 0.000 0.539 73 D N 1.434 121.874 120.400 0.066 0.000 2.144 73 D HA -0.089 4.579 4.640 0.045 0.000 0.199 73 D C 2.352 178.656 176.300 0.007 0.000 0.984 73 D CA 1.529 55.551 54.000 0.037 0.000 0.834 73 D CB -0.449 40.364 40.800 0.023 0.000 0.955 73 D HN 0.779 nan 8.370 nan 0.000 0.465 74 A N 0.793 123.637 122.820 0.039 0.000 1.873 74 A HA -0.256 4.091 4.320 0.045 0.000 0.218 74 A C 2.205 179.700 177.584 -0.148 0.000 1.193 74 A CA 1.557 53.611 52.037 0.028 0.000 0.629 74 A CB -1.180 17.919 19.000 0.165 0.000 0.826 74 A HN 0.333 nan 8.150 nan 0.000 0.447 75 Y N 0.505 120.664 120.300 -0.236 0.000 2.145 75 Y HA -0.155 4.422 4.550 0.045 0.000 0.286 75 Y C 2.009 177.754 175.900 -0.260 0.000 1.145 75 Y CA 1.764 59.596 58.100 -0.447 0.000 1.148 75 Y CB -0.485 37.904 38.460 -0.117 0.000 0.981 75 Y HN 0.213 nan 8.280 nan 0.000 0.507 76 L N -0.112 120.969 121.223 -0.237 0.000 2.042 76 L HA -0.286 4.081 4.340 0.045 0.000 0.210 76 L C 2.610 179.286 176.870 -0.324 0.000 1.076 76 L CA 1.433 56.142 54.840 -0.219 0.000 0.749 76 L CB -0.688 41.391 42.059 0.034 0.000 0.893 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 Q N -0.851 118.787 119.800 -0.271 0.000 2.050 77 Q HA -0.261 4.106 4.340 0.045 0.000 0.202 77 Q C 2.112 177.895 176.000 -0.362 0.000 0.980 77 Q CA 1.854 57.482 55.803 -0.292 0.000 0.840 77 Q CB -0.645 27.990 28.738 -0.171 0.000 0.898 77 Q HN 0.572 nan 8.270 nan 0.000 0.424 78 H N 0.737 119.512 119.070 -0.491 0.000 2.293 78 H HA -0.025 4.558 4.556 0.045 0.000 0.300 78 H C 2.068 177.107 175.328 -0.482 0.000 1.082 78 H CA 1.502 57.242 56.048 -0.513 0.000 1.308 78 H CB -0.344 28.981 29.762 -0.728 0.000 1.375 78 H HN 0.118 nan 8.280 nan 0.000 0.495 79 L N 0.148 121.030 121.223 -0.569 0.000 1.990 79 L HA -0.282 4.086 4.340 0.045 0.000 0.213 79 L C 2.614 179.214 176.870 -0.450 0.000 1.072 79 L CA 2.188 56.756 54.840 -0.453 0.000 0.755 79 L CB -0.510 41.326 42.059 -0.372 0.000 0.889 79 L HN 0.511 nan 8.230 nan 0.000 0.432 80 Q N -0.135 119.224 119.800 -0.736 0.000 2.170 80 Q HA -0.290 4.077 4.340 0.045 0.000 0.203 80 Q C 2.186 177.837 176.000 -0.582 0.000 0.976 80 Q CA 1.923 57.103 55.803 -1.039 0.000 0.858 80 Q CB 0.056 27.881 28.738 -1.522 0.000 0.907 80 Q HN 0.373 nan 8.270 nan 0.000 0.433 81 K N -0.177 119.918 120.400 -0.509 0.000 1.984 81 K HA -0.131 4.216 4.320 0.045 0.000 0.209 81 K C 1.974 178.364 176.600 -0.352 0.000 1.046 81 K CA 1.608 57.662 56.287 -0.387 0.000 0.934 81 K CB -0.121 32.157 32.500 -0.371 0.000 0.717 81 K HN 0.264 nan 8.250 nan 0.000 0.438 82 V N -0.989 118.649 119.914 -0.459 0.000 2.759 82 V HA -0.114 4.033 4.120 0.045 0.000 0.256 82 V C 2.055 178.016 176.094 -0.221 0.000 1.080 82 V CA 2.052 64.154 62.300 -0.329 0.000 1.101 82 V CB -0.415 31.170 31.823 -0.398 0.000 0.698 82 V HN 0.351 nan 8.190 nan 0.000 0.477 83 S N -0.741 114.811 115.700 -0.248 0.000 2.453 83 S HA -0.174 4.323 4.470 0.045 0.000 0.231 83 S C 2.043 176.541 174.600 -0.169 0.000 1.005 83 S CA 1.175 59.259 58.200 -0.193 0.000 0.949 83 S CB -0.369 62.731 63.200 -0.166 0.000 0.774 83 S HN 0.706 nan 8.310 nan 0.000 0.510 84 Q N 1.087 120.782 119.800 -0.175 0.000 1.998 84 Q HA -0.136 4.231 4.340 0.045 0.000 0.209 84 Q C 1.160 177.102 176.000 -0.097 0.000 1.002 84 Q CA 1.896 57.618 55.803 -0.134 0.000 0.858 84 Q CB -0.436 28.224 28.738 -0.129 0.000 0.932 84 Q HN 0.728 nan 8.270 nan 0.000 0.416 85 E N -1.830 118.322 120.200 -0.081 0.000 2.758 85 E HA 0.313 4.690 4.350 0.045 0.000 0.215 85 E C -0.101 176.475 176.600 -0.041 0.000 0.985 85 E CA 0.233 56.602 56.400 -0.052 0.000 1.102 85 E CB 1.075 30.753 29.700 -0.037 0.000 1.042 85 E HN 0.454 nan 8.360 nan 0.000 0.480 86 G N 2.875 111.641 108.800 -0.057 0.000 2.289 86 G HA2 -0.243 3.744 3.960 0.045 0.000 0.280 86 G HA3 -0.243 3.744 3.960 0.045 0.000 0.280 86 G C -0.472 174.420 174.900 -0.012 0.000 1.089 86 G CA 0.196 45.274 45.100 -0.037 0.000 0.939 86 G HN 0.272 nan 8.290 nan 0.000 0.499 87 D N 0.090 120.478 120.400 -0.020 0.000 2.348 87 D HA 0.327 4.994 4.640 0.045 0.000 0.259 87 D C 0.703 177.036 176.300 0.055 0.000 1.296 87 D CA -0.369 53.644 54.000 0.022 0.000 0.931 87 D CB 0.578 41.399 40.800 0.035 0.000 1.067 87 D HN 0.125 nan 8.370 nan 0.000 0.503 88 D N 2.490 122.930 120.400 0.066 0.000 2.427 88 D HA 0.059 4.726 4.640 0.045 0.000 0.224 88 D C -0.329 176.035 176.300 0.105 0.000 1.157 88 D CA -0.094 53.961 54.000 0.092 0.000 0.828 88 D CB 0.345 41.191 40.800 0.078 0.000 0.974 88 D HN 0.302 nan 8.370 nan 0.000 0.498 89 D N -1.550 118.916 120.400 0.109 0.000 2.527 89 D HA 0.023 4.691 4.640 0.045 0.000 0.224 89 D C -0.011 176.355 176.300 0.109 0.000 1.217 89 D CA -0.318 53.737 54.000 0.092 0.000 0.819 89 D CB -0.059 40.773 40.800 0.054 0.000 1.061 89 D HN 0.266 nan 8.370 nan 0.000 0.515 90 H N 2.292 121.416 119.070 0.090 0.000 2.964 90 H HA 0.055 4.638 4.556 0.046 0.000 0.328 90 H C -1.074 174.334 175.328 0.133 0.000 1.030 90 H CA -0.740 55.383 56.048 0.125 0.000 1.445 90 H CB 1.291 31.170 29.762 0.195 0.000 1.449 90 H HN -0.119 nan 8.280 nan 0.000 0.581 91 P HA -0.141 nan 4.420 nan 0.000 0.222 91 P C 0.217 177.570 177.300 0.088 0.000 1.147 91 P CA 1.143 64.220 63.100 -0.038 0.000 0.790 91 P CB 0.555 32.175 31.700 -0.134 0.000 0.780 92 D N -0.875 119.718 120.400 0.322 0.000 2.354 92 D HA 0.031 4.698 4.640 0.045 0.000 0.209 92 D C 1.928 178.287 176.300 0.098 0.000 1.015 92 D CA 0.337 54.455 54.000 0.197 0.000 0.867 92 D CB 0.085 41.036 40.800 0.251 0.000 0.933 92 D HN 0.080 nan 8.370 nan 0.000 0.520 93 S N 1.289 117.199 115.700 0.351 0.000 2.374 93 S HA -0.168 4.329 4.470 0.045 0.000 0.227 93 S C 2.027 176.763 174.600 0.226 0.000 1.037 93 S CA 0.494 58.947 58.200 0.422 0.000 1.024 93 S CB -0.148 63.327 63.200 0.459 0.000 0.861 93 S HN 0.358 nan 8.310 nan 0.000 0.456 94 I N 1.280 121.930 120.570 0.133 0.000 2.264 94 I HA -0.245 3.952 4.170 0.045 0.000 0.248 94 I C 2.464 178.582 176.117 0.002 0.000 1.111 94 I CA 1.718 63.061 61.300 0.073 0.000 1.382 94 I CB -0.175 37.852 38.000 0.045 0.000 1.060 94 I HN 0.362 nan 8.210 nan 0.000 0.418 95 E N -0.286 119.850 120.200 -0.107 0.000 2.268 95 E HA -0.227 4.150 4.350 0.045 0.000 0.195 95 E C 0.996 177.416 176.600 -0.299 0.000 0.995 95 E CA 0.902 57.148 56.400 -0.256 0.000 0.836 95 E CB -0.015 29.427 29.700 -0.430 0.000 0.763 95 E HN 0.623 nan 8.360 nan 0.000 0.491 96 Y N -0.682 119.623 120.300 0.009 0.000 2.532 96 Y HA 0.292 4.869 4.550 0.046 0.000 0.283 96 Y C 1.426 177.402 175.900 0.126 0.000 1.181 96 Y CA 0.359 58.514 58.100 0.092 0.000 1.256 96 Y CB 0.789 39.364 38.460 0.192 0.000 1.112 96 Y HN 0.188 nan 8.280 nan 0.000 0.521 97 G N -0.491 108.411 108.800 0.170 0.000 2.205 97 G HA2 -0.267 3.720 3.960 0.045 0.000 0.261 97 G HA3 -0.267 3.720 3.960 0.045 0.000 0.261 97 G C 0.106 175.094 174.900 0.147 0.000 0.980 97 G CA -0.028 45.146 45.100 0.124 0.000 0.632 97 G HN 0.109 nan 8.290 nan 0.000 0.533 98 L N 0.614 121.977 121.223 0.234 0.000 2.439 98 L HA 0.614 4.982 4.340 0.045 0.000 0.269 98 L C 1.288 178.264 176.870 0.177 0.000 1.179 98 L CA 1.797 56.773 54.840 0.226 0.000 0.828 98 L CB 0.238 42.486 42.059 0.315 0.000 1.106 98 L HN 1.012 nan 8.230 nan 0.000 0.467 99 G N 1.620 110.516 108.800 0.159 0.000 2.534 99 G HA2 -0.111 3.876 3.960 0.045 0.000 0.142 99 G HA3 -0.111 3.876 3.960 0.045 0.000 0.142 99 G C 0.064 175.066 174.900 0.171 0.000 1.178 99 G CA 0.083 45.280 45.100 0.161 0.000 1.037 99 G HN 0.380 nan 8.290 nan 0.000 0.474 100 Y N 1.492 121.827 120.300 0.057 0.000 2.070 100 Y HA -0.051 4.527 4.550 0.046 0.000 0.280 100 Y C 2.610 178.547 175.900 0.062 0.000 1.148 100 Y CA 2.939 61.067 58.100 0.047 0.000 1.125 100 Y CB -0.236 38.243 38.460 0.033 0.000 0.975 100 Y HN 0.364 nan 8.280 nan 0.000 0.492 101 D N -1.093 119.294 120.400 -0.022 0.000 2.144 101 D HA -0.084 4.583 4.640 0.045 0.000 0.200 101 D C 0.282 176.605 176.300 0.038 0.000 0.978 101 D CA 1.282 55.278 54.000 -0.007 0.000 0.833 101 D CB -0.251 40.525 40.800 -0.039 0.000 0.961 101 D HN 0.209 nan 8.370 nan 0.000 0.470 102 C N 3.219 122.510 119.300 -0.015 0.000 3.003 102 C HA 0.305 4.792 4.460 0.045 0.000 0.241 102 C C -2.264 172.811 174.990 0.141 0.000 1.224 102 C CA -1.596 57.366 59.018 -0.093 0.000 1.560 102 C CB 0.518 28.019 27.740 -0.398 0.000 1.768 102 C HN 0.141 nan 8.230 nan 0.000 0.440 103 P HA 0.141 nan 4.420 nan 0.000 0.271 103 P C -0.083 177.364 177.300 0.246 0.000 1.218 103 P CA 0.476 63.683 63.100 0.178 0.000 0.780 103 P CB 0.974 32.729 31.700 0.092 0.000 0.901 104 A N 2.279 125.199 122.820 0.166 0.000 3.077 104 A HA 0.238 4.585 4.320 0.045 0.000 0.255 104 A C 0.987 178.586 177.584 0.024 0.000 1.728 104 A CA -0.219 51.879 52.037 0.101 0.000 1.383 104 A CB -1.569 17.475 19.000 0.072 0.000 1.097 104 A HN 0.595 nan 8.150 nan 0.000 0.634 105 T N -0.548 114.012 114.554 0.010 0.000 2.930 105 T HA 0.279 4.656 4.350 0.045 0.000 0.306 105 T C 0.251 174.923 174.700 -0.047 0.000 1.045 105 T CA -0.127 61.970 62.100 -0.005 0.000 1.134 105 T CB 0.325 69.201 68.868 0.012 0.000 0.961 105 T HN 0.745 nan 8.240 nan 0.000 0.545 106 E N 2.288 122.467 120.200 -0.034 0.000 2.414 106 E HA 0.365 4.742 4.350 0.045 0.000 0.263 106 E C 1.256 177.775 176.600 -0.136 0.000 1.000 106 E CA -0.096 56.258 56.400 -0.077 0.000 0.914 106 E CB -0.361 29.310 29.700 -0.049 0.000 0.948 106 E HN 1.184 nan 8.360 nan 0.000 0.444 107 G N 3.400 112.041 108.800 -0.264 0.000 2.176 107 G HA2 -0.331 3.656 3.960 0.045 0.000 0.253 107 G HA3 -0.331 3.656 3.960 0.045 0.000 0.253 107 G C 0.600 174.919 174.900 -0.968 0.000 0.979 107 G CA 0.200 44.963 45.100 -0.561 0.000 0.641 107 G HN 0.660 nan 8.290 nan 0.000 0.530 108 I N 0.383 120.633 120.570 -0.532 0.000 2.248 108 I HA -0.017 4.180 4.170 0.045 0.000 0.248 108 I C 2.166 178.037 176.117 -0.410 0.000 1.107 108 I CA 2.138 63.164 61.300 -0.457 0.000 1.373 108 I CB -0.453 37.256 38.000 -0.485 0.000 1.055 108 I HN 0.358 nan 8.210 nan 0.000 0.418 109 F N 1.411 121.103 119.950 -0.431 0.000 2.134 109 F HA -0.251 4.304 4.527 0.047 0.000 0.299 109 F C 2.212 177.849 175.800 -0.272 0.000 1.097 109 F CA 2.057 59.868 58.000 -0.315 0.000 1.264 109 F CB -0.498 38.331 39.000 -0.285 0.000 1.001 109 F HN 0.167 nan 8.300 nan 0.000 0.479 110 D N -0.776 119.422 120.400 -0.336 0.000 2.144 110 D HA -0.189 4.478 4.640 0.045 0.000 0.200 110 D C 2.135 178.297 176.300 -0.230 0.000 0.978 110 D CA 1.388 55.193 54.000 -0.325 0.000 0.833 110 D CB -0.543 40.075 40.800 -0.303 0.000 0.961 110 D HN 0.337 nan 8.370 nan 0.000 0.470 111 Y N 1.367 121.572 120.300 -0.158 0.000 2.220 111 Y HA 0.051 4.628 4.550 0.045 0.000 0.291 111 Y C 2.574 178.396 175.900 -0.130 0.000 1.129 111 Y CA 0.147 58.168 58.100 -0.133 0.000 1.161 111 Y CB -1.204 37.150 38.460 -0.177 0.000 0.997 111 Y HN -0.093 nan 8.280 nan 0.000 0.522 112 A N 0.333 123.104 122.820 -0.083 0.000 1.902 112 A HA -0.107 4.240 4.320 0.045 0.000 0.217 112 A C 2.493 180.012 177.584 -0.109 0.000 1.181 112 A CA 2.026 54.012 52.037 -0.085 0.000 0.623 112 A CB -1.185 17.729 19.000 -0.144 0.000 0.818 112 A HN 0.387 nan 8.150 nan 0.000 0.443 113 A N -0.386 122.254 122.820 -0.300 0.000 1.969 113 A HA 0.236 4.584 4.320 0.045 0.000 0.218 113 A C 2.434 179.972 177.584 -0.077 0.000 1.169 113 A CA 1.821 53.694 52.037 -0.274 0.000 0.635 113 A CB -0.805 17.907 19.000 -0.481 0.000 0.810 113 A HN 0.983 nan 8.150 nan 0.000 0.445 114 A N -0.004 122.818 122.820 0.004 0.000 1.898 114 A HA -0.004 4.343 4.320 0.045 0.000 0.216 114 A C 2.087 179.798 177.584 0.212 0.000 1.181 114 A CA 1.393 53.503 52.037 0.121 0.000 0.620 114 A CB -0.501 18.650 19.000 0.252 0.000 0.819 114 A HN 0.482 nan 8.150 nan 0.000 0.442 115 I N -0.449 120.288 120.570 0.279 0.000 2.286 115 I HA -0.141 4.056 4.170 0.045 0.000 0.245 115 I C 2.713 178.957 176.117 0.210 0.000 1.104 115 I CA 1.033 62.545 61.300 0.354 0.000 1.397 115 I CB -0.684 37.536 38.000 0.367 0.000 1.072 115 I HN 0.386 nan 8.210 nan 0.000 0.417 116 G N 0.713 109.605 108.800 0.154 0.000 2.418 116 G HA2 -0.196 3.791 3.960 0.045 0.000 0.217 116 G HA3 -0.196 3.791 3.960 0.045 0.000 0.217 116 G C 1.721 176.659 174.900 0.064 0.000 1.158 116 G CA 0.867 46.044 45.100 0.127 0.000 0.771 116 G HN 0.492 nan 8.290 nan 0.000 0.545 117 G N 1.050 109.862 108.800 0.019 0.000 2.418 117 G HA2 0.057 4.044 3.960 0.045 0.000 0.217 117 G HA3 0.057 4.044 3.960 0.045 0.000 0.217 117 G C 2.055 176.910 174.900 -0.076 0.000 1.158 117 G CA 1.502 46.585 45.100 -0.027 0.000 0.771 117 G HN 0.641 nan 8.290 nan 0.000 0.545 118 A N 0.364 123.106 122.820 -0.129 0.000 1.908 118 A HA -0.048 4.300 4.320 0.045 0.000 0.218 118 A C 2.523 180.038 177.584 -0.114 0.000 1.181 118 A CA 2.516 54.406 52.037 -0.244 0.000 0.627 118 A CB -0.941 17.807 19.000 -0.420 0.000 0.818 118 A HN 0.297 nan 8.150 nan 0.000 0.445 119 T N 0.009 114.550 114.554 -0.023 0.000 2.904 119 T HA 0.015 4.393 4.350 0.045 0.000 0.267 119 T C 1.756 176.454 174.700 -0.003 0.000 1.059 119 T CA 1.229 63.327 62.100 -0.004 0.000 1.137 119 T CB -0.317 68.579 68.868 0.047 0.000 0.879 119 T HN 0.416 nan 8.240 nan 0.000 0.467 120 I N 1.229 121.803 120.570 0.006 0.000 2.252 120 I HA -0.156 4.041 4.170 0.045 0.000 0.245 120 I C 2.648 178.763 176.117 -0.004 0.000 1.102 120 I CA 1.057 62.367 61.300 0.016 0.000 1.385 120 I CB -0.560 37.455 38.000 0.025 0.000 1.064 120 I HN 0.232 nan 8.210 nan 0.000 0.414 121 T N 0.873 115.406 114.554 -0.035 0.000 2.746 121 T HA -0.162 4.215 4.350 0.045 0.000 0.267 121 T C 2.067 176.745 174.700 -0.036 0.000 1.039 121 T CA 1.429 63.502 62.100 -0.045 0.000 1.142 121 T CB -0.304 68.511 68.868 -0.088 0.000 0.866 121 T HN 0.472 nan 8.240 nan 0.000 0.444 122 A N 1.523 124.312 122.820 -0.050 0.000 1.877 122 A HA 0.115 4.462 4.320 0.045 0.000 0.216 122 A C 2.660 180.235 177.584 -0.014 0.000 1.186 122 A CA 1.910 53.919 52.037 -0.047 0.000 0.620 122 A CB -1.153 17.802 19.000 -0.075 0.000 0.822 122 A HN 0.513 nan 8.150 nan 0.000 0.443 123 A N -1.157 121.665 122.820 0.004 0.000 1.902 123 A HA -0.185 4.162 4.320 0.045 0.000 0.217 123 A C 2.146 179.770 177.584 0.067 0.000 1.181 123 A CA 2.112 54.173 52.037 0.040 0.000 0.623 123 A CB -0.528 18.504 19.000 0.053 0.000 0.818 123 A HN 0.518 nan 8.150 nan 0.000 0.443 124 Q N -0.257 119.570 119.800 0.044 0.000 2.135 124 Q HA -0.165 4.203 4.340 0.045 0.000 0.204 124 Q C 1.962 177.989 176.000 0.045 0.000 0.981 124 Q CA 2.237 58.066 55.803 0.044 0.000 0.856 124 Q CB -1.035 27.717 28.738 0.023 0.000 0.902 124 Q HN 0.658 nan 8.270 nan 0.000 0.425 125 C N -0.536 118.782 119.300 0.031 0.000 2.440 125 C HA -0.061 4.427 4.460 0.045 0.000 0.278 125 C C 2.333 177.357 174.990 0.055 0.000 1.295 125 C CA 0.246 59.283 59.018 0.031 0.000 1.738 125 C CB -1.063 26.685 27.740 0.014 0.000 1.987 125 C HN 0.471 nan 8.230 nan 0.000 0.492 126 L N 0.651 121.917 121.223 0.072 0.000 2.056 126 L HA -0.055 4.312 4.340 0.045 0.000 0.207 126 L C 2.261 179.258 176.870 0.211 0.000 1.078 126 L CA 1.694 56.604 54.840 0.117 0.000 0.749 126 L CB -1.203 40.908 42.059 0.087 0.000 0.901 126 L HN 0.347 nan 8.230 nan 0.000 0.433 127 I N -0.308 120.385 120.570 0.204 0.000 2.226 127 I HA -0.274 3.923 4.170 0.045 0.000 0.245 127 I C 1.350 177.502 176.117 0.058 0.000 1.100 127 I CA 1.165 62.554 61.300 0.147 0.000 1.374 127 I CB -0.303 37.750 38.000 0.089 0.000 1.057 127 I HN 0.220 nan 8.210 nan 0.000 0.413 128 D N 0.995 121.426 120.400 0.052 0.000 2.352 128 D HA 0.030 4.697 4.640 0.045 0.000 0.232 128 D C 1.599 177.920 176.300 0.035 0.000 1.055 128 D CA 0.878 54.895 54.000 0.029 0.000 0.891 128 D CB -0.072 40.742 40.800 0.023 0.000 0.897 128 D HN 0.474 nan 8.370 nan 0.000 0.529 129 G N 1.526 110.361 108.800 0.059 0.000 2.180 129 G HA2 -0.406 3.581 3.960 0.045 0.000 0.263 129 G HA3 -0.406 3.581 3.960 0.045 0.000 0.263 129 G C 0.931 175.858 174.900 0.045 0.000 0.989 129 G CA 0.767 45.902 45.100 0.059 0.000 0.692 129 G HN 0.429 nan 8.290 nan 0.000 0.526 130 M N -0.235 119.390 119.600 0.041 0.000 2.460 130 M HA 0.191 4.698 4.480 0.045 0.000 0.263 130 M C 1.231 177.551 176.300 0.032 0.000 1.071 130 M CA 1.913 57.233 55.300 0.033 0.000 1.096 130 M CB -0.267 32.351 32.600 0.029 0.000 1.408 130 M HN 1.043 nan 8.290 nan 0.000 0.463 131 C N -3.038 116.285 119.300 0.038 0.000 3.216 131 C HA 0.414 4.901 4.460 0.045 0.000 0.346 131 C C 0.309 175.320 174.990 0.034 0.000 1.384 131 C CA -1.101 57.935 59.018 0.030 0.000 1.208 131 C CB 1.104 28.857 27.740 0.022 0.000 1.483 131 C HN 0.215 nan 8.230 nan 0.000 0.453 132 K N -0.056 120.357 120.400 0.022 0.000 2.367 132 K HA 0.373 4.720 4.320 0.045 0.000 0.195 132 K C -0.176 176.420 176.600 -0.007 0.000 1.060 132 K CA 0.600 56.898 56.287 0.018 0.000 1.022 132 K CB 0.937 33.448 32.500 0.019 0.000 0.894 132 K HN 0.632 nan 8.250 nan 0.000 0.540 133 V N 1.304 121.209 119.914 -0.014 0.000 2.569 133 V HA 0.544 4.691 4.120 0.045 0.000 0.301 133 V C -1.002 175.064 176.094 -0.047 0.000 1.044 133 V CA -1.210 61.066 62.300 -0.040 0.000 0.874 133 V CB 1.654 33.450 31.823 -0.044 0.000 1.002 133 V HN 0.124 nan 8.190 nan 0.000 0.424 134 A N 6.118 128.893 122.820 -0.076 0.000 2.343 134 A HA 0.948 5.295 4.320 0.045 0.000 0.316 134 A C -0.887 176.592 177.584 -0.176 0.000 1.104 134 A CA -0.525 51.460 52.037 -0.087 0.000 0.768 134 A CB 0.990 19.951 19.000 -0.066 0.000 1.213 134 A HN 0.771 nan 8.150 nan 0.000 0.456 135 I N 2.004 122.447 120.570 -0.211 0.000 2.433 135 I HA 0.375 4.572 4.170 0.045 0.000 0.292 135 I C -0.363 175.498 176.117 -0.426 0.000 1.001 135 I CA -0.609 60.436 61.300 -0.425 0.000 1.119 135 I CB 2.172 39.875 38.000 -0.494 0.000 1.289 135 I HN 0.660 nan 8.210 nan 0.000 0.438 136 N N 5.139 123.551 118.700 -0.479 0.000 2.707 136 N HA 0.223 4.990 4.740 0.045 0.000 0.249 136 N C -0.077 175.299 175.510 -0.225 0.000 1.299 136 N CA -0.592 52.303 53.050 -0.260 0.000 0.769 136 N CB 0.437 38.850 38.487 -0.123 0.000 1.236 136 N HN 0.590 nan 8.380 nan 0.000 0.524 137 W N 1.224 122.426 121.300 -0.163 0.000 2.387 137 W HA -0.045 4.640 4.660 0.041 0.000 0.272 137 W C 1.470 177.842 176.519 -0.245 0.000 1.224 137 W CA 0.147 57.272 57.345 -0.367 0.000 1.210 137 W CB 0.372 29.733 29.460 -0.165 0.000 1.125 137 W HN 0.394 nan 8.180 nan 0.000 0.572 138 S N -0.504 115.335 115.700 0.232 0.000 2.593 138 S HA 0.157 4.654 4.470 0.045 0.000 0.217 138 S C 1.063 175.878 174.600 0.358 0.000 0.966 138 S CA 0.269 58.643 58.200 0.289 0.000 0.914 138 S CB -0.212 63.083 63.200 0.159 0.000 0.776 138 S HN 0.228 nan 8.310 nan 0.000 0.523 139 G N -0.202 108.683 108.800 0.142 0.000 2.583 139 G HA2 0.506 4.493 3.960 0.045 0.000 0.280 139 G HA3 0.506 4.493 3.960 0.045 0.000 0.280 139 G C 0.641 175.324 174.900 -0.362 0.000 1.376 139 G CA -0.134 45.004 45.100 0.062 0.000 1.043 139 G HN 0.630 nan 8.290 nan 0.000 0.538 140 G N -2.542 106.060 108.800 -0.331 0.000 2.131 140 G HA2 -0.192 3.795 3.960 0.045 0.000 0.201 140 G HA3 -0.192 3.795 3.960 0.045 0.000 0.201 140 G C 0.035 174.559 174.900 -0.627 0.000 1.000 140 G CA 0.046 44.884 45.100 -0.436 0.000 0.680 140 G HN 0.555 nan 8.290 nan 0.000 0.514 141 W N 2.072 123.466 121.300 0.156 0.000 1.606 141 W HA 0.469 5.154 4.660 0.043 0.000 0.455 141 W C 1.651 178.344 176.519 0.290 0.000 0.711 141 W CA -0.137 57.339 57.345 0.217 0.000 1.876 141 W CB -0.738 28.866 29.460 0.239 0.000 1.776 141 W HN 0.594 nan 8.180 nan 0.000 0.229 142 H N -0.481 118.705 119.070 0.193 0.000 2.559 142 H HA 0.123 4.707 4.556 0.046 0.000 0.273 142 H C 1.772 177.175 175.328 0.124 0.000 1.000 142 H CA 0.690 56.823 56.048 0.143 0.000 1.195 142 H CB 0.272 30.137 29.762 0.171 0.000 1.368 142 H HN 0.391 nan 8.280 nan 0.000 0.592 143 A N 1.231 124.257 122.820 0.343 0.000 2.195 143 A HA 0.459 4.806 4.320 0.045 0.000 0.210 143 A C 1.488 179.164 177.584 0.152 0.000 1.165 143 A CA 0.195 52.306 52.037 0.124 0.000 0.806 143 A CB -0.185 18.925 19.000 0.183 0.000 0.847 143 A HN 0.539 nan 8.150 nan 0.000 0.482 144 A N 1.040 124.009 122.820 0.248 0.000 2.511 144 A HA 0.459 4.806 4.320 0.045 0.000 0.242 144 A C 0.274 178.037 177.584 0.297 0.000 1.069 144 A CA -0.007 52.188 52.037 0.263 0.000 0.763 144 A CB 0.204 19.438 19.000 0.391 0.000 1.001 144 A HN 0.254 nan 8.150 nan 0.000 0.498 145 K N 1.263 121.769 120.400 0.177 0.000 2.168 145 K HA 0.210 4.557 4.320 0.045 0.000 0.239 145 K C 1.260 177.852 176.600 -0.014 0.000 0.999 145 K CA -0.423 55.942 56.287 0.130 0.000 0.900 145 K CB 1.121 33.615 32.500 -0.009 0.000 1.111 145 K HN 0.794 nan 8.250 nan 0.000 0.452 146 K N 0.145 120.285 120.400 -0.433 0.000 2.113 146 K HA -0.186 4.161 4.320 0.045 0.000 0.208 146 K C 0.316 176.765 176.600 -0.252 0.000 1.047 146 K CA 2.180 57.931 56.287 -0.894 0.000 0.928 146 K CB -0.055 31.880 32.500 -0.941 0.000 0.716 146 K HN 0.536 nan 8.250 nan 0.000 0.446 147 D N -0.131 120.123 120.400 -0.243 0.000 2.650 147 D HA 0.137 4.804 4.640 0.045 0.000 0.265 147 D C -0.788 175.299 176.300 -0.355 0.000 1.339 147 D CA -0.404 53.492 54.000 -0.174 0.000 0.816 147 D CB 0.291 41.105 40.800 0.023 0.000 1.091 147 D HN 0.459 nan 8.370 nan 0.000 0.483 148 E N 0.179 119.988 120.200 -0.650 0.000 2.388 148 E HA 0.533 4.911 4.350 0.045 0.000 0.289 148 E C -1.493 174.901 176.600 -0.344 0.000 0.944 148 E CA -0.807 55.340 56.400 -0.421 0.000 0.792 148 E CB 1.883 31.503 29.700 -0.133 0.000 1.239 148 E HN 0.089 nan 8.360 nan 0.000 0.412 149 A N 2.557 125.299 122.820 -0.131 0.000 2.371 149 A HA 0.665 5.012 4.320 0.045 0.000 0.257 149 A C -0.270 177.298 177.584 -0.025 0.000 1.089 149 A CA 0.119 52.153 52.037 -0.005 0.000 0.794 149 A CB 1.297 20.340 19.000 0.072 0.000 1.029 149 A HN 0.413 nan 8.150 nan 0.000 0.488 150 S N -0.081 115.600 115.700 -0.032 0.000 2.543 150 S HA 0.514 5.012 4.470 0.045 0.000 0.274 150 S C 0.168 174.756 174.600 -0.019 0.000 1.149 150 S CA 0.599 58.813 58.200 0.024 0.000 0.866 150 S CB 0.740 64.004 63.200 0.106 0.000 1.111 150 S HN 2.662 nan 8.310 nan 0.000 0.457 151 G N 2.709 111.390 108.800 -0.200 0.000 2.395 151 G HA2 -0.260 3.727 3.960 0.045 0.000 0.300 151 G HA3 -0.260 3.727 3.960 0.045 0.000 0.300 151 G C 0.552 175.118 174.900 -0.556 0.000 0.998 151 G CA 0.743 45.394 45.100 -0.747 0.000 1.046 151 G HN 1.589 nan 8.290 nan 0.000 0.513 152 F N -4.715 115.112 119.950 -0.204 0.000 2.748 152 F HA -0.303 4.250 4.527 0.045 0.000 0.370 152 F C 1.187 176.854 175.800 -0.222 0.000 0.620 152 F CA 0.096 57.978 58.000 -0.196 0.000 1.233 152 F CB -2.107 36.882 39.000 -0.019 0.000 1.708 152 F HN 0.527 nan 8.300 nan 0.000 0.298 153 C N 0.659 119.977 119.300 0.030 0.000 2.303 153 C HA 0.480 4.967 4.460 0.045 0.000 0.326 153 C C 1.108 176.086 174.990 -0.021 0.000 1.285 153 C CA -0.397 58.717 59.018 0.159 0.000 1.675 153 C CB 0.200 28.201 27.740 0.435 0.000 2.289 153 C HN 0.321 nan 8.230 nan 0.000 0.512 154 Y N 1.093 121.469 120.300 0.128 0.000 2.524 154 Y HA 0.447 5.024 4.550 0.045 0.000 0.270 154 Y C 0.463 176.473 175.900 0.182 0.000 1.094 154 Y CA -0.011 58.190 58.100 0.169 0.000 1.276 154 Y CB 0.148 38.655 38.460 0.077 0.000 1.130 154 Y HN 0.431 nan 8.280 nan 0.000 0.536 155 L N 0.308 121.735 121.223 0.340 0.000 2.445 155 L HA 0.356 4.723 4.340 0.045 0.000 0.262 155 L C -0.809 176.367 176.870 0.510 0.000 0.974 155 L CA -0.734 54.292 54.840 0.310 0.000 0.822 155 L CB 1.714 43.893 42.059 0.201 0.000 1.339 155 L HN -0.077 nan 8.230 nan 0.000 0.409 156 N N 2.656 121.789 118.700 0.723 0.000 2.868 156 N HA 0.036 4.803 4.740 0.045 0.000 0.252 156 N C 0.531 176.211 175.510 0.283 0.000 1.130 156 N CA -0.018 53.288 53.050 0.427 0.000 1.026 156 N CB 0.568 39.203 38.487 0.247 0.000 1.335 156 N HN 0.722 nan 8.380 nan 0.000 0.516 157 D N 1.899 122.480 120.400 0.301 0.000 2.149 157 D HA -0.206 4.461 4.640 0.045 0.000 0.198 157 D C 1.362 177.735 176.300 0.122 0.000 0.990 157 D CA 0.804 54.933 54.000 0.215 0.000 0.839 157 D CB -0.121 40.828 40.800 0.247 0.000 0.948 157 D HN 0.368 nan 8.370 nan 0.000 0.460 158 A N 1.290 124.172 122.820 0.102 0.000 1.865 158 A HA -0.134 4.214 4.320 0.045 0.000 0.217 158 A C 2.738 180.308 177.584 -0.023 0.000 1.191 158 A CA 2.101 54.165 52.037 0.045 0.000 0.623 158 A CB -1.015 18.007 19.000 0.036 0.000 0.826 158 A HN 0.207 nan 8.150 nan 0.000 0.444 159 V N 0.215 120.067 119.914 -0.103 0.000 2.332 159 V HA -0.277 3.871 4.120 0.045 0.000 0.248 159 V C 2.581 178.657 176.094 -0.031 0.000 1.055 159 V CA 1.999 64.206 62.300 -0.155 0.000 1.038 159 V CB -0.830 30.547 31.823 -0.744 0.000 0.651 159 V HN 0.568 nan 8.190 nan 0.000 0.450 160 L N 0.317 121.538 121.223 -0.003 0.000 2.046 160 L HA -0.111 4.256 4.340 0.045 0.000 0.208 160 L C 2.670 179.586 176.870 0.076 0.000 1.077 160 L CA 1.831 56.713 54.840 0.070 0.000 0.747 160 L CB -1.249 40.880 42.059 0.117 0.000 0.896 160 L HN 0.482 nan 8.230 nan 0.000 0.432 161 G N 0.333 109.171 108.800 0.064 0.000 2.421 161 G HA2 -0.213 3.774 3.960 0.045 0.000 0.216 161 G HA3 -0.213 3.774 3.960 0.045 0.000 0.216 161 G C 1.595 176.530 174.900 0.059 0.000 1.171 161 G CA 0.658 45.792 45.100 0.056 0.000 0.775 161 G HN 0.267 nan 8.290 nan 0.000 0.543 162 I N 0.393 120.994 120.570 0.051 0.000 2.179 162 I HA -0.155 4.043 4.170 0.045 0.000 0.242 162 I C 2.748 178.904 176.117 0.066 0.000 1.088 162 I CA 0.697 62.005 61.300 0.014 0.000 1.357 162 I CB -0.234 37.702 38.000 -0.107 0.000 1.051 162 I HN 0.129 nan 8.210 nan 0.000 0.409 163 L N 0.173 121.483 121.223 0.145 0.000 2.042 163 L HA -0.252 4.115 4.340 0.045 0.000 0.210 163 L C 2.782 179.720 176.870 0.114 0.000 1.076 163 L CA 1.259 56.194 54.840 0.159 0.000 0.749 163 L CB -0.559 41.596 42.059 0.159 0.000 0.893 163 L HN 0.230 nan 8.230 nan 0.000 0.432 164 R N 0.822 121.381 120.500 0.099 0.000 2.081 164 R HA -0.136 4.232 4.340 0.045 0.000 0.235 164 R C 2.110 178.479 176.300 0.115 0.000 1.131 164 R CA 1.623 57.778 56.100 0.091 0.000 0.960 164 R CB -0.767 29.579 30.300 0.077 0.000 0.856 164 R HN 0.269 nan 8.270 nan 0.000 0.436 165 L N 0.270 121.576 121.223 0.138 0.000 2.191 165 L HA -0.091 4.277 4.340 0.045 0.000 0.212 165 L C 2.326 179.360 176.870 0.274 0.000 1.103 165 L CA 0.892 55.882 54.840 0.250 0.000 0.769 165 L CB -0.393 41.771 42.059 0.176 0.000 0.908 165 L HN 0.134 nan 8.230 nan 0.000 0.438 166 R N 0.402 120.996 120.500 0.156 0.000 2.241 166 R HA -0.105 4.262 4.340 0.045 0.000 0.224 166 R C 2.156 178.502 176.300 0.077 0.000 1.101 166 R CA 0.851 57.023 56.100 0.120 0.000 0.995 166 R CB -0.394 29.964 30.300 0.095 0.000 0.870 166 R HN 0.444 nan 8.270 nan 0.000 0.463 167 R N -0.015 120.523 120.500 0.064 0.000 2.148 167 R HA -0.085 4.282 4.340 0.045 0.000 0.227 167 R C 2.042 178.308 176.300 -0.058 0.000 1.103 167 R CA 1.179 57.287 56.100 0.012 0.000 0.983 167 R CB 0.058 30.368 30.300 0.016 0.000 0.874 167 R HN 0.105 nan 8.270 nan 0.000 0.451 168 K N -0.735 119.594 120.400 -0.118 0.000 2.474 168 K HA 0.121 4.468 4.320 0.045 0.000 0.202 168 K C -0.577 175.698 176.600 -0.541 0.000 1.248 168 K CA -0.011 56.044 56.287 -0.386 0.000 0.946 168 K CB 0.671 32.798 32.500 -0.623 0.000 1.102 168 K HN -0.124 nan 8.250 nan 0.000 0.541 169 F N 1.855 121.800 119.950 -0.008 0.000 2.443 169 F HA 0.306 4.859 4.527 0.043 0.000 0.335 169 F C 1.185 176.969 175.800 -0.028 0.000 1.104 169 F CA -0.935 57.054 58.000 -0.018 0.000 1.013 169 F CB 1.661 40.655 39.000 -0.010 0.000 1.136 169 F HN -0.128 nan 8.300 nan 0.000 0.470 170 E N 1.709 121.974 120.200 0.108 0.000 2.072 170 E HA -0.051 4.326 4.350 0.045 0.000 0.191 170 E C 0.317 176.923 176.600 0.010 0.000 0.985 170 E CA 1.142 57.557 56.400 0.025 0.000 0.801 170 E CB 0.072 29.753 29.700 -0.032 0.000 0.750 170 E HN 0.536 nan 8.360 nan 0.000 0.452 171 R N 0.373 120.864 120.500 -0.014 0.000 2.513 171 R HA 0.389 4.756 4.340 0.045 0.000 0.301 171 R C -0.639 175.718 176.300 0.095 0.000 0.968 171 R CA -0.458 55.611 56.100 -0.052 0.000 0.872 171 R CB 1.679 31.640 30.300 -0.565 0.000 1.177 171 R HN -0.072 nan 8.270 nan 0.000 0.444 172 I N 4.249 124.950 120.570 0.219 0.000 2.404 172 I HA 0.303 4.500 4.170 0.045 0.000 0.293 172 I C -0.642 175.626 176.117 0.252 0.000 0.992 172 I CA -1.013 60.373 61.300 0.143 0.000 1.149 172 I CB 1.508 39.507 38.000 -0.002 0.000 1.315 172 I HN 0.431 nan 8.210 nan 0.000 0.446 173 L N 8.072 129.427 121.223 0.220 0.000 2.287 173 L HA 0.424 4.791 4.340 0.045 0.000 0.287 173 L C -1.222 175.744 176.870 0.161 0.000 1.022 173 L CA -0.374 54.576 54.840 0.183 0.000 0.814 173 L CB 1.061 43.260 42.059 0.234 0.000 1.217 173 L HN 0.450 nan 8.230 nan 0.000 0.420 174 Y N 5.263 125.563 120.300 0.000 0.000 2.331 174 Y HA 0.668 5.244 4.550 0.044 0.000 0.338 174 Y C -1.131 174.813 175.900 0.073 0.000 0.976 174 Y CA -0.718 57.395 58.100 0.022 0.000 1.137 174 Y CB 1.371 39.825 38.460 -0.011 0.000 1.172 174 Y HN 0.385 nan 8.280 nan 0.000 0.478 175 V N 6.750 126.394 119.914 -0.450 0.000 2.409 175 V HA 0.241 4.388 4.120 0.045 0.000 0.291 175 V C -0.869 174.925 176.094 -0.501 0.000 1.020 175 V CA -0.856 61.262 62.300 -0.304 0.000 0.848 175 V CB 1.533 33.327 31.823 -0.048 0.000 0.990 175 V HN 0.727 nan 8.190 nan 0.000 0.430 176 D N 4.780 124.996 120.400 -0.307 0.000 2.441 176 D HA 0.357 5.025 4.640 0.045 0.000 0.231 176 D C 0.356 176.743 176.300 0.146 0.000 1.073 176 D CA -0.267 53.677 54.000 -0.093 0.000 0.850 176 D CB 1.736 42.629 40.800 0.155 0.000 1.062 176 D HN 0.452 nan 8.370 nan 0.000 0.524 177 L N 2.567 123.885 121.223 0.158 0.000 2.653 177 L HA 0.148 4.516 4.340 0.045 0.000 0.231 177 L C 1.234 178.289 176.870 0.308 0.000 1.153 177 L CA -0.233 54.775 54.840 0.280 0.000 0.933 177 L CB 0.051 42.275 42.059 0.275 0.000 1.175 177 L HN 0.362 nan 8.230 nan 0.000 0.473 178 D N 0.707 121.277 120.400 0.282 0.000 2.378 178 D HA -0.082 4.585 4.640 0.045 0.000 0.238 178 D C 1.074 177.568 176.300 0.324 0.000 1.180 178 D CA -0.109 54.064 54.000 0.289 0.000 0.895 178 D CB 1.752 42.727 40.800 0.291 0.000 1.192 178 D HN -0.014 nan 8.370 nan 0.000 0.438 179 L N 3.154 124.505 121.223 0.212 0.000 2.083 179 L HA -0.100 4.267 4.340 0.045 0.000 0.209 179 L C 0.400 177.299 176.870 0.049 0.000 1.083 179 L CA 1.684 56.471 54.840 -0.087 0.000 0.752 179 L CB -0.467 41.441 42.059 -0.252 0.000 0.899 179 L HN 0.407 nan 8.230 nan 0.000 0.433 180 H N -1.331 117.988 119.070 0.415 0.000 2.482 180 H HA 0.237 4.820 4.556 0.045 0.000 0.344 180 H C -0.271 175.275 175.328 0.364 0.000 1.151 180 H CA -0.379 55.932 56.048 0.439 0.000 1.300 180 H CB 0.288 30.284 29.762 0.390 0.000 1.494 180 H HN 0.168 nan 8.280 nan 0.000 0.542 181 H N 1.185 120.304 119.070 0.080 0.000 2.964 181 H HA 0.020 4.603 4.556 0.046 0.000 0.328 181 H C 0.476 175.672 175.328 -0.221 0.000 1.030 181 H CA -0.305 55.519 56.048 -0.373 0.000 1.445 181 H CB 0.519 29.881 29.762 -0.667 0.000 1.449 181 H HN 0.940 nan 8.280 nan 0.000 0.581 182 G N 4.703 113.310 108.800 -0.322 0.000 3.316 182 G HA2 -0.103 3.884 3.960 0.045 0.000 0.255 182 G HA3 -0.103 3.884 3.960 0.045 0.000 0.255 182 G C 0.941 175.458 174.900 -0.638 0.000 0.880 182 G CA -0.029 44.855 45.100 -0.360 0.000 1.956 182 G HN 0.836 nan 8.290 nan 0.000 0.634 183 D N 0.955 120.785 120.400 -0.949 0.000 2.144 183 D HA -0.131 4.536 4.640 0.045 0.000 0.199 183 D C 2.182 178.308 176.300 -0.289 0.000 0.984 183 D CA 1.252 54.838 54.000 -0.690 0.000 0.834 183 D CB -0.732 39.803 40.800 -0.441 0.000 0.955 183 D HN 0.269 nan 8.370 nan 0.000 0.465 184 G N 0.766 109.439 108.800 -0.212 0.000 2.421 184 G HA2 -0.194 3.793 3.960 0.045 0.000 0.216 184 G HA3 -0.194 3.793 3.960 0.045 0.000 0.216 184 G C 1.900 176.725 174.900 -0.125 0.000 1.171 184 G CA 1.483 46.538 45.100 -0.075 0.000 0.775 184 G HN 0.315 nan 8.290 nan 0.000 0.543 185 V N 0.765 120.581 119.914 -0.164 0.000 2.307 185 V HA -0.157 3.991 4.120 0.045 0.000 0.245 185 V C 2.561 178.605 176.094 -0.082 0.000 1.045 185 V CA 2.200 64.362 62.300 -0.228 0.000 1.024 185 V CB -0.510 31.005 31.823 -0.514 0.000 0.651 185 V HN 0.577 nan 8.190 nan 0.000 0.449 186 E N 0.195 120.367 120.200 -0.048 0.000 2.097 186 E HA -0.325 4.052 4.350 0.045 0.000 0.196 186 E C 1.859 178.462 176.600 0.004 0.000 1.000 186 E CA 1.965 58.388 56.400 0.038 0.000 0.804 186 E CB -0.141 29.593 29.700 0.057 0.000 0.740 186 E HN 0.663 nan 8.360 nan 0.000 0.454 187 D N -0.237 120.133 120.400 -0.050 0.000 2.087 187 D HA -0.157 4.510 4.640 0.045 0.000 0.192 187 D C 1.889 178.155 176.300 -0.056 0.000 0.993 187 D CA 1.956 55.933 54.000 -0.037 0.000 0.828 187 D CB -0.284 40.507 40.800 -0.014 0.000 0.968 187 D HN 0.319 nan 8.370 nan 0.000 0.448 188 A N -0.457 122.257 122.820 -0.176 0.000 1.958 188 A HA -0.186 4.161 4.320 0.045 0.000 0.221 188 A C 1.481 178.710 177.584 -0.592 0.000 1.178 188 A CA 1.386 53.162 52.037 -0.436 0.000 0.642 188 A CB -0.776 17.564 19.000 -1.101 0.000 0.816 188 A HN 0.370 nan 8.150 nan 0.000 0.453 189 F N -0.284 119.650 119.950 -0.027 0.000 2.708 189 F HA 0.141 4.695 4.527 0.045 0.000 0.300 189 F C 1.977 177.772 175.800 -0.008 0.000 1.118 189 F CA 0.312 58.312 58.000 0.000 0.000 1.307 189 F CB 0.152 39.133 39.000 -0.032 0.000 0.986 189 F HN 0.222 nan 8.300 nan 0.000 0.522 190 S N -0.624 115.098 115.700 0.037 0.000 2.442 190 S HA -0.173 4.325 4.470 0.045 0.000 0.236 190 S C 1.317 175.747 174.600 -0.283 0.000 1.007 190 S CA 1.088 59.197 58.200 -0.152 0.000 0.965 190 S CB -0.653 62.350 63.200 -0.328 0.000 0.773 190 S HN 0.348 nan 8.310 nan 0.000 0.504 191 F N 2.049 122.032 119.950 0.056 0.000 2.695 191 F HA 0.337 4.891 4.527 0.045 0.000 0.303 191 F C 0.832 176.653 175.800 0.034 0.000 1.091 191 F CA -0.203 57.818 58.000 0.034 0.000 1.300 191 F CB 0.003 39.014 39.000 0.017 0.000 1.071 191 F HN 0.052 nan 8.300 nan 0.000 0.578 192 T N -0.654 114.018 114.554 0.196 0.000 2.875 192 T HA 0.241 4.618 4.350 0.045 0.000 0.284 192 T C 1.045 175.722 174.700 -0.038 0.000 0.995 192 T CA -0.255 61.921 62.100 0.128 0.000 1.060 192 T CB 1.617 70.636 68.868 0.252 0.000 0.967 192 T HN 0.139 nan 8.240 nan 0.000 0.476 193 S N 0.801 116.374 115.700 -0.211 0.000 2.559 193 S HA 0.157 4.654 4.470 0.045 0.000 0.226 193 S C 1.335 175.813 174.600 -0.202 0.000 1.000 193 S CA -0.470 57.305 58.200 -0.709 0.000 0.948 193 S CB 0.084 62.708 63.200 -0.960 0.000 0.870 193 S HN 0.392 nan 8.310 nan 0.000 0.497 194 K N 1.228 121.627 120.400 -0.003 0.000 2.361 194 K HA 0.309 4.657 4.320 0.045 0.000 0.196 194 K C -0.162 176.573 176.600 0.224 0.000 1.039 194 K CA 0.332 56.689 56.287 0.115 0.000 1.001 194 K CB 0.480 33.013 32.500 0.055 0.000 0.795 194 K HN 0.314 nan 8.250 nan 0.000 0.495 195 V N 2.152 122.126 119.914 0.098 0.000 2.443 195 V HA 0.340 4.487 4.120 0.045 0.000 0.293 195 V C -0.549 175.483 176.094 -0.104 0.000 1.021 195 V CA -0.662 61.594 62.300 -0.073 0.000 0.848 195 V CB 1.827 33.282 31.823 -0.613 0.000 0.998 195 V HN 0.098 nan 8.190 nan 0.000 0.424 196 M N 5.098 124.521 119.600 -0.294 0.000 2.268 196 M HA 0.606 5.114 4.480 0.045 0.000 0.344 196 M C -0.078 176.145 176.300 -0.128 0.000 1.106 196 M CA -0.172 54.893 55.300 -0.391 0.000 1.010 196 M CB 1.745 33.697 32.600 -1.080 0.000 1.649 196 M HN 0.795 nan 8.290 nan 0.000 0.443 197 T N 2.206 116.767 114.554 0.012 0.000 2.771 197 T HA 0.672 5.049 4.350 0.045 0.000 0.281 197 T C -0.686 174.099 174.700 0.142 0.000 0.982 197 T CA -0.795 61.414 62.100 0.182 0.000 0.978 197 T CB 1.200 70.225 68.868 0.260 0.000 0.930 197 T HN 0.441 nan 8.240 nan 0.000 0.447 198 V N 2.896 122.897 119.914 0.145 0.000 2.444 198 V HA 0.707 4.854 4.120 0.045 0.000 0.294 198 V C -0.101 176.079 176.094 0.143 0.000 1.022 198 V CA -0.695 61.670 62.300 0.107 0.000 0.850 198 V CB 1.587 33.448 31.823 0.063 0.000 0.992 198 V HN 1.070 nan 8.190 nan 0.000 0.426 199 S N 5.317 121.149 115.700 0.220 0.000 2.594 199 S HA 0.796 5.293 4.470 0.045 0.000 0.296 199 S C -1.236 173.526 174.600 0.270 0.000 1.124 199 S CA -0.445 57.963 58.200 0.347 0.000 1.011 199 S CB 1.094 64.649 63.200 0.592 0.000 1.016 199 S HN 0.472 nan 8.310 nan 0.000 0.485 200 L N 7.283 128.639 121.223 0.221 0.000 2.296 200 L HA 0.685 5.052 4.340 0.045 0.000 0.286 200 L C 0.203 177.230 176.870 0.263 0.000 1.023 200 L CA -0.053 54.819 54.840 0.054 0.000 0.812 200 L CB 1.283 43.354 42.059 0.020 0.000 1.223 200 L HN 0.822 nan 8.230 nan 0.000 0.421 201 H N 1.288 120.574 119.070 0.361 0.000 2.967 201 H HA 0.312 4.895 4.556 0.045 0.000 0.318 201 H C -1.347 174.229 175.328 0.413 0.000 1.375 201 H CA -1.177 55.099 56.048 0.379 0.000 1.132 201 H CB 1.386 31.361 29.762 0.356 0.000 1.848 201 H HN 0.403 nan 8.280 nan 0.000 0.524 202 K N 1.061 121.649 120.400 0.315 0.000 2.322 202 K HA 0.294 4.641 4.320 0.045 0.000 0.283 202 K C -1.533 175.306 176.600 0.397 0.000 1.042 202 K CA -0.337 56.056 56.287 0.176 0.000 0.958 202 K CB 0.459 32.619 32.500 -0.566 0.000 0.984 202 K HN 0.431 nan 8.250 nan 0.000 0.473 203 F N 3.445 123.506 119.950 0.184 0.000 2.553 203 F HA 0.349 4.903 4.527 0.045 0.000 0.335 203 F C -1.161 174.708 175.800 0.115 0.000 1.148 203 F CA -0.223 57.902 58.000 0.207 0.000 0.963 203 F CB 1.703 40.811 39.000 0.180 0.000 1.217 203 F HN 0.493 nan 8.300 nan 0.000 0.441 204 S N 6.739 122.243 115.700 -0.327 0.000 2.563 204 S HA 0.473 4.970 4.470 0.045 0.000 0.279 204 S C -3.024 171.447 174.600 -0.216 0.000 1.155 204 S CA -1.155 56.915 58.200 -0.217 0.000 0.928 204 S CB 1.484 64.640 63.200 -0.073 0.000 1.107 204 S HN 0.363 nan 8.310 nan 0.000 0.462 205 P HA 0.255 nan 4.420 nan 0.000 0.258 205 P C 0.931 178.213 177.300 -0.030 0.000 1.172 205 P CA 1.712 64.735 63.100 -0.128 0.000 0.762 205 P CB 0.223 31.879 31.700 -0.072 0.000 0.764 206 G N 2.527 111.319 108.800 -0.013 0.000 2.232 206 G HA2 -0.250 3.737 3.960 0.045 0.000 0.226 206 G HA3 -0.250 3.737 3.960 0.045 0.000 0.226 206 G C -0.131 174.836 174.900 0.111 0.000 0.996 206 G CA -0.607 44.520 45.100 0.045 0.000 0.626 206 G HN 0.508 nan 8.290 nan 0.000 0.509 207 F N 2.324 122.252 119.950 -0.037 0.000 2.411 207 F HA 0.704 5.258 4.527 0.045 0.000 0.355 207 F C 0.514 176.361 175.800 0.079 0.000 1.117 207 F CA -1.894 56.126 58.000 0.033 0.000 1.139 207 F CB 0.393 39.394 39.000 0.001 0.000 1.120 207 F HN 0.134 nan 8.300 nan 0.000 0.493 208 F N 9.195 128.803 119.950 -0.570 0.000 2.629 208 F HA 0.165 4.719 4.527 0.045 0.000 0.377 208 F C -1.375 174.329 175.800 -0.159 0.000 1.101 208 F CA -1.343 56.446 58.000 -0.352 0.000 1.301 208 F CB 0.689 39.443 39.000 -0.411 0.000 1.062 208 F HN 0.414 nan 8.300 nan 0.000 0.583 209 P HA 0.186 nan 4.420 nan 0.000 0.257 209 P C 0.671 177.684 177.300 -0.479 0.000 1.241 209 P CA 1.200 63.566 63.100 -1.223 0.000 0.816 209 P CB 0.636 31.609 31.700 -1.211 0.000 1.150 210 G N -0.159 108.517 108.800 -0.208 0.000 2.179 210 G HA2 -0.188 3.800 3.960 0.045 0.000 0.220 210 G HA3 -0.188 3.800 3.960 0.045 0.000 0.220 210 G C 0.364 175.272 174.900 0.014 0.000 0.990 210 G CA 0.361 45.382 45.100 -0.131 0.000 0.646 210 G HN 0.594 nan 8.290 nan 0.000 0.517 211 T N -2.672 111.931 114.554 0.081 0.000 2.889 211 T HA 0.715 5.093 4.350 0.045 0.000 0.278 211 T C 1.338 176.039 174.700 0.002 0.000 0.995 211 T CA 0.351 62.540 62.100 0.148 0.000 0.966 211 T CB 1.733 70.682 68.868 0.134 0.000 1.237 211 T HN 2.060 nan 8.240 nan 0.000 0.591 212 G N 0.414 108.959 108.800 -0.424 0.000 2.203 212 G HA2 -0.125 3.863 3.960 0.045 0.000 0.231 212 G HA3 -0.125 3.863 3.960 0.045 0.000 0.231 212 G C -0.377 174.277 174.900 -0.411 0.000 1.058 212 G CA -0.046 44.558 45.100 -0.826 0.000 0.781 212 G HN 0.992 nan 8.290 nan 0.000 0.496 213 D N -0.741 119.300 120.400 -0.599 0.000 2.329 213 D HA 0.376 5.044 4.640 0.045 0.000 0.246 213 D C 1.594 177.634 176.300 -0.433 0.000 1.111 213 D CA 0.097 53.543 54.000 -0.923 0.000 0.941 213 D CB 1.619 41.977 40.800 -0.737 0.000 1.169 213 D HN 0.259 nan 8.370 nan 0.000 0.441 214 V N 2.384 122.083 119.914 -0.358 0.000 2.828 214 V HA -0.213 3.935 4.120 0.045 0.000 0.260 214 V C 1.806 177.798 176.094 -0.170 0.000 1.101 214 V CA 2.718 64.906 62.300 -0.186 0.000 1.123 214 V CB -0.492 31.283 31.823 -0.080 0.000 0.704 214 V HN 0.639 nan 8.190 nan 0.000 0.493 215 S N -1.389 114.181 115.700 -0.217 0.000 2.527 215 S HA 0.036 4.534 4.470 0.045 0.000 0.222 215 S C 0.555 175.065 174.600 -0.150 0.000 0.985 215 S CA 0.011 58.093 58.200 -0.195 0.000 0.921 215 S CB -0.261 62.818 63.200 -0.201 0.000 0.772 215 S HN 0.628 nan 8.310 nan 0.000 0.529 216 D N 2.555 122.868 120.400 -0.145 0.000 2.336 216 D HA 0.273 4.940 4.640 0.045 0.000 0.249 216 D C 0.762 177.011 176.300 -0.085 0.000 1.213 216 D CA 0.046 53.979 54.000 -0.113 0.000 0.870 216 D CB 1.680 42.417 40.800 -0.105 0.000 1.076 216 D HN 0.302 nan 8.370 nan 0.000 0.483 217 V N -0.074 119.776 119.914 -0.106 0.000 3.252 217 V HA 0.564 4.711 4.120 0.045 0.000 0.320 217 V C 0.649 176.672 176.094 -0.118 0.000 1.459 217 V CA 0.266 62.512 62.300 -0.090 0.000 1.095 217 V CB 0.057 31.822 31.823 -0.097 0.000 0.997 217 V HN 0.674 nan 8.190 nan 0.000 0.469 218 G N 0.578 109.295 108.800 -0.138 0.000 2.612 218 G HA2 0.014 4.002 3.960 0.045 0.000 0.686 218 G HA3 0.014 4.002 3.960 0.045 0.000 0.686 218 G C -1.230 173.510 174.900 -0.267 0.000 1.274 218 G CA -0.384 44.612 45.100 -0.174 0.000 0.849 218 G HN 0.553 nan 8.290 nan 0.000 0.595 219 L N 0.775 121.756 121.223 -0.403 0.000 2.323 219 L HA 0.762 5.129 4.340 0.045 0.000 0.265 219 L C 1.579 178.342 176.870 -0.178 0.000 1.012 219 L CA -0.119 54.475 54.840 -0.410 0.000 0.820 219 L CB 1.330 42.944 42.059 -0.742 0.000 1.334 219 L HN 2.342 nan 8.230 nan 0.000 0.427 220 G N 1.064 109.897 108.800 0.055 0.000 2.634 220 G HA2 -0.420 3.568 3.960 0.045 0.000 0.309 220 G HA3 -0.420 3.568 3.960 0.045 0.000 0.309 220 G C 0.797 175.773 174.900 0.126 0.000 1.265 220 G CA 0.906 46.120 45.100 0.191 0.000 0.998 220 G HN 0.847 nan 8.290 nan 0.000 0.551 221 K N 1.209 121.707 120.400 0.164 0.000 2.280 221 K HA 0.023 4.370 4.320 0.045 0.000 0.202 221 K C 2.376 179.021 176.600 0.075 0.000 1.047 221 K CA 1.832 58.180 56.287 0.102 0.000 0.942 221 K CB -0.760 31.786 32.500 0.076 0.000 0.739 221 K HN 0.672 nan 8.250 nan 0.000 0.457 222 G N 0.838 109.689 108.800 0.085 0.000 2.985 222 G HA2 -0.097 3.890 3.960 0.045 0.000 0.209 222 G HA3 -0.097 3.890 3.960 0.045 0.000 0.209 222 G C 0.210 175.208 174.900 0.164 0.000 1.165 222 G CA -0.446 44.700 45.100 0.076 0.000 0.776 222 G HN 0.223 nan 8.290 nan 0.000 0.541 223 R N -0.267 120.269 120.500 0.059 0.000 2.502 223 R HA 0.086 4.453 4.340 0.045 0.000 0.292 223 R C -0.110 176.159 176.300 -0.051 0.000 0.998 223 R CA 0.261 56.261 56.100 -0.168 0.000 1.056 223 R CB -0.332 29.759 30.300 -0.348 0.000 0.939 223 R HN 0.481 nan 8.270 nan 0.000 0.411 224 Y N 1.139 121.445 120.300 0.010 0.000 4.936 224 Y HA -0.320 4.257 4.550 0.045 0.000 0.266 224 Y C -0.233 175.502 175.900 -0.275 0.000 0.909 224 Y CA 0.466 58.490 58.100 -0.126 0.000 1.828 224 Y CB -1.783 36.578 38.460 -0.165 0.000 1.283 224 Y HN 0.680 nan 8.280 nan 0.000 0.511 225 Y N -0.036 120.297 120.300 0.055 0.000 2.625 225 Y HA 0.492 5.069 4.550 0.045 0.000 0.285 225 Y C 0.501 176.364 175.900 -0.062 0.000 1.168 225 Y CA 0.181 58.265 58.100 -0.026 0.000 1.250 225 Y CB 1.064 39.517 38.460 -0.012 0.000 1.130 225 Y HN -0.078 nan 8.280 nan 0.000 0.526 226 S N 0.240 115.967 115.700 0.045 0.000 2.594 226 S HA 0.648 5.146 4.470 0.045 0.000 0.296 226 S C -0.942 173.676 174.600 0.031 0.000 1.124 226 S CA -0.644 57.584 58.200 0.047 0.000 1.011 226 S CB 1.735 64.962 63.200 0.044 0.000 1.016 226 S HN -0.141 nan 8.310 nan 0.000 0.485 227 V N 4.584 124.527 119.914 0.047 0.000 2.487 227 V HA 0.566 4.713 4.120 0.045 0.000 0.298 227 V C -0.633 175.506 176.094 0.075 0.000 1.028 227 V CA -0.841 61.480 62.300 0.036 0.000 0.860 227 V CB 1.910 33.740 31.823 0.012 0.000 0.991 227 V HN 0.780 nan 8.190 nan 0.000 0.427 228 N N 2.768 121.490 118.700 0.035 0.000 2.296 228 N HA 0.545 5.312 4.740 0.045 0.000 0.294 228 N C -1.204 174.257 175.510 -0.082 0.000 1.033 228 N CA -0.323 52.754 53.050 0.045 0.000 0.839 228 N CB 2.680 41.175 38.487 0.014 0.000 1.395 228 N HN 0.378 nan 8.380 nan 0.000 0.479 229 V N 3.739 123.546 119.914 -0.178 0.000 2.266 229 V HA 0.308 4.455 4.120 0.045 0.000 0.271 229 V C -2.128 173.745 176.094 -0.369 0.000 1.032 229 V CA -1.550 60.610 62.300 -0.234 0.000 0.806 229 V CB 1.182 32.882 31.823 -0.204 0.000 1.052 229 V HN 0.477 nan 8.190 nan 0.000 0.449 230 P HA 0.392 nan 4.420 nan 0.000 0.276 230 P C -0.653 176.622 177.300 -0.041 0.000 1.243 230 P CA 0.180 63.187 63.100 -0.155 0.000 0.768 230 P CB 1.421 32.990 31.700 -0.217 0.000 0.856 231 I N 2.569 123.184 120.570 0.075 0.000 2.689 231 I HA 0.295 4.492 4.170 0.045 0.000 0.299 231 I C 0.432 176.645 176.117 0.160 0.000 1.059 231 I CA -1.110 60.224 61.300 0.056 0.000 1.055 231 I CB 2.270 40.250 38.000 -0.034 0.000 1.243 231 I HN 0.170 nan 8.210 nan 0.000 0.425 232 Q N 2.505 122.336 119.800 0.052 0.000 2.199 232 Q HA 0.331 4.698 4.340 0.045 0.000 0.232 232 Q C -0.908 175.145 176.000 0.088 0.000 0.969 232 Q CA -0.717 55.129 55.803 0.072 0.000 0.925 232 Q CB 0.873 29.622 28.738 0.019 0.000 1.198 232 Q HN 0.400 nan 8.270 nan 0.000 0.494 233 D N -0.238 120.216 120.400 0.090 0.000 2.390 233 D HA 0.167 4.834 4.640 0.045 0.000 0.236 233 D C 0.950 177.276 176.300 0.043 0.000 1.189 233 D CA 1.510 55.578 54.000 0.114 0.000 0.887 233 D CB 0.368 41.196 40.800 0.047 0.000 1.198 233 D HN 0.742 nan 8.370 nan 0.000 0.444 234 G N 0.755 109.593 108.800 0.064 0.000 2.162 234 G HA2 -0.305 3.682 3.960 0.045 0.000 0.260 234 G HA3 -0.305 3.682 3.960 0.045 0.000 0.260 234 G C 0.555 175.420 174.900 -0.059 0.000 0.976 234 G CA 0.191 45.294 45.100 0.005 0.000 0.655 234 G HN 0.561 nan 8.290 nan 0.000 0.533 235 I N 0.659 121.129 120.570 -0.166 0.000 2.692 235 I HA 0.361 4.558 4.170 0.045 0.000 0.284 235 I C 0.670 176.707 176.117 -0.133 0.000 1.159 235 I CA 0.004 61.181 61.300 -0.205 0.000 1.423 235 I CB 0.482 38.252 38.000 -0.383 0.000 1.380 235 I HN 0.339 nan 8.210 nan 0.000 0.580 236 Q N 4.414 124.171 119.800 -0.073 0.000 2.418 236 Q HA 0.201 4.568 4.340 0.045 0.000 0.276 236 Q C 0.285 176.277 176.000 -0.014 0.000 1.081 236 Q CA -0.921 54.852 55.803 -0.050 0.000 0.864 236 Q CB 1.276 29.992 28.738 -0.037 0.000 1.384 236 Q HN 0.603 nan 8.270 nan 0.000 0.467 237 D N 1.183 121.568 120.400 -0.026 0.000 2.204 237 D HA -0.284 4.383 4.640 0.045 0.000 0.189 237 D C 1.462 177.816 176.300 0.090 0.000 1.006 237 D CA 1.932 55.938 54.000 0.010 0.000 0.855 237 D CB 0.067 40.852 40.800 -0.025 0.000 0.946 237 D HN 0.636 nan 8.370 nan 0.000 0.448 238 E N 0.619 120.851 120.200 0.053 0.000 2.023 238 E HA -0.217 4.161 4.350 0.045 0.000 0.196 238 E C 2.071 178.727 176.600 0.093 0.000 1.003 238 E CA 1.329 57.773 56.400 0.074 0.000 0.809 238 E CB 0.022 29.740 29.700 0.030 0.000 0.755 238 E HN 0.110 nan 8.360 nan 0.000 0.449 239 K N -0.593 119.834 120.400 0.045 0.000 2.097 239 K HA -0.225 4.122 4.320 0.045 0.000 0.206 239 K C 2.202 178.805 176.600 0.005 0.000 1.049 239 K CA 1.456 57.745 56.287 0.004 0.000 0.933 239 K CB -0.313 32.167 32.500 -0.033 0.000 0.717 239 K HN 0.221 nan 8.250 nan 0.000 0.442 240 Y N 0.191 120.445 120.300 -0.076 0.000 2.145 240 Y HA -0.299 4.278 4.550 0.045 0.000 0.286 240 Y C 2.110 177.980 175.900 -0.049 0.000 1.145 240 Y CA 2.005 60.051 58.100 -0.090 0.000 1.148 240 Y CB -0.518 37.890 38.460 -0.086 0.000 0.981 240 Y HN 0.198 nan 8.280 nan 0.000 0.507 241 Y N 0.790 121.173 120.300 0.139 0.000 2.224 241 Y HA -0.278 4.299 4.550 0.045 0.000 0.289 241 Y C 2.412 178.252 175.900 -0.100 0.000 1.146 241 Y CA 2.047 60.168 58.100 0.036 0.000 1.182 241 Y CB -0.371 38.108 38.460 0.031 0.000 0.983 241 Y HN 0.231 nan 8.280 nan 0.000 0.524 242 Q N 0.210 119.928 119.800 -0.137 0.000 2.061 242 Q HA -0.220 4.147 4.340 0.045 0.000 0.204 242 Q C 2.275 178.086 176.000 -0.314 0.000 0.984 242 Q CA 2.388 58.060 55.803 -0.220 0.000 0.846 242 Q CB -0.244 28.440 28.738 -0.089 0.000 0.902 242 Q HN 0.578 nan 8.270 nan 0.000 0.421 243 I N -0.161 120.232 120.570 -0.294 0.000 2.142 243 I HA -0.346 3.851 4.170 0.045 0.000 0.240 243 I C 2.706 178.599 176.117 -0.373 0.000 1.078 243 I CA 0.783 61.894 61.300 -0.316 0.000 1.343 243 I CB -0.468 37.318 38.000 -0.356 0.000 1.046 243 I HN 0.397 nan 8.210 nan 0.000 0.405 244 C N 0.977 119.998 119.300 -0.465 0.000 2.413 244 C HA -0.213 4.274 4.460 0.045 0.000 0.276 244 C C 2.870 177.579 174.990 -0.469 0.000 1.236 244 C CA 1.629 60.397 59.018 -0.416 0.000 1.735 244 C CB -0.996 26.540 27.740 -0.340 0.000 2.031 244 C HN 0.515 nan 8.230 nan 0.000 0.474 245 E N -0.298 119.446 120.200 -0.760 0.000 2.051 245 E HA -0.187 4.190 4.350 0.045 0.000 0.192 245 E C 2.335 178.622 176.600 -0.521 0.000 0.991 245 E CA 1.366 57.203 56.400 -0.939 0.000 0.799 245 E CB -0.322 28.646 29.700 -1.219 0.000 0.748 245 E HN 0.667 nan 8.360 nan 0.000 0.449 246 S N -0.309 115.167 115.700 -0.373 0.000 2.359 246 S HA -0.142 4.355 4.470 0.045 0.000 0.224 246 S C 2.052 176.576 174.600 -0.126 0.000 1.035 246 S CA 1.449 59.526 58.200 -0.205 0.000 1.018 246 S CB -0.197 62.895 63.200 -0.180 0.000 0.876 246 S HN 0.189 nan 8.310 nan 0.000 0.448 247 V N 1.867 121.697 119.914 -0.141 0.000 2.323 247 V HA -0.065 4.082 4.120 0.045 0.000 0.244 247 V C 2.409 178.519 176.094 0.027 0.000 1.041 247 V CA 1.651 63.913 62.300 -0.064 0.000 1.025 247 V CB -0.631 31.139 31.823 -0.087 0.000 0.656 247 V HN 0.474 nan 8.190 nan 0.000 0.451 248 L N -0.062 121.185 121.223 0.041 0.000 2.141 248 L HA -0.189 4.178 4.340 0.045 0.000 0.209 248 L C 2.556 179.697 176.870 0.453 0.000 1.094 248 L CA 1.735 56.746 54.840 0.285 0.000 0.763 248 L CB -0.571 41.673 42.059 0.308 0.000 0.908 248 L HN 0.356 nan 8.230 nan 0.000 0.437 249 K N 0.141 120.715 120.400 0.291 0.000 2.026 249 K HA -0.193 4.155 4.320 0.045 0.000 0.208 249 K C 2.031 178.792 176.600 0.268 0.000 1.048 249 K CA 1.289 57.794 56.287 0.363 0.000 0.929 249 K CB 0.118 32.738 32.500 0.201 0.000 0.713 249 K HN 0.155 nan 8.250 nan 0.000 0.439 250 E N 0.492 120.781 120.200 0.149 0.000 2.077 250 E HA -0.145 4.233 4.350 0.045 0.000 0.193 250 E C 2.180 178.842 176.600 0.104 0.000 0.989 250 E CA 1.089 57.546 56.400 0.094 0.000 0.800 250 E CB -0.320 29.402 29.700 0.036 0.000 0.746 250 E HN 0.166 nan 8.360 nan 0.000 0.452 251 V N 0.985 120.979 119.914 0.133 0.000 2.295 251 V HA -0.272 3.875 4.120 0.045 0.000 0.246 251 V C 2.248 178.429 176.094 0.144 0.000 1.049 251 V CA 1.881 64.253 62.300 0.121 0.000 1.024 251 V CB -0.691 31.210 31.823 0.131 0.000 0.648 251 V HN 0.214 nan 8.190 nan 0.000 0.447 252 Y N 0.772 121.093 120.300 0.036 0.000 2.097 252 Y HA -0.340 4.237 4.550 0.045 0.000 0.282 252 Y C 2.787 178.625 175.900 -0.104 0.000 1.152 252 Y CA 2.419 60.413 58.100 -0.177 0.000 1.136 252 Y CB -0.427 37.873 38.460 -0.267 0.000 0.975 252 Y HN 0.273 nan 8.280 nan 0.000 0.498 253 Q N -0.517 119.302 119.800 0.033 0.000 2.096 253 Q HA -0.213 4.154 4.340 0.045 0.000 0.204 253 Q C 2.236 178.182 176.000 -0.090 0.000 0.982 253 Q CA 1.823 57.601 55.803 -0.042 0.000 0.850 253 Q CB -0.337 28.439 28.738 0.063 0.000 0.901 253 Q HN 0.596 nan 8.270 nan 0.000 0.422 254 A N -0.802 122.001 122.820 -0.028 0.000 1.935 254 A HA -0.048 4.299 4.320 0.045 0.000 0.214 254 A C 1.583 179.190 177.584 0.038 0.000 1.178 254 A CA 0.572 52.603 52.037 -0.009 0.000 0.640 254 A CB -0.350 18.650 19.000 -0.001 0.000 0.825 254 A HN 0.536 nan 8.150 nan 0.000 0.447 255 F N 0.334 120.200 119.950 -0.139 0.000 2.582 255 F HA 0.208 4.762 4.527 0.044 0.000 0.290 255 F C 0.753 176.441 175.800 -0.187 0.000 1.115 255 F CA 0.393 58.330 58.000 -0.104 0.000 1.445 255 F CB -0.158 38.807 39.000 -0.057 0.000 1.126 255 F HN 0.432 nan 8.300 nan 0.000 0.574 256 N N 1.713 120.173 118.700 -0.400 0.000 2.642 256 N HA -0.146 4.621 4.740 0.045 0.000 0.269 256 N C -2.543 172.633 175.510 -0.558 0.000 1.073 256 N CA -0.070 52.602 53.050 -0.629 0.000 0.748 256 N CB -0.512 37.690 38.487 -0.476 0.000 0.894 256 N HN 0.097 nan 8.380 nan 0.000 0.548 257 P HA 0.022 nan 4.420 nan 0.000 0.269 257 P C -0.046 177.156 177.300 -0.163 0.000 1.215 257 P CA -0.073 62.898 63.100 -0.216 0.000 0.780 257 P CB 0.824 32.556 31.700 0.054 0.000 0.898 258 K N 0.045 120.394 120.400 -0.086 0.000 2.360 258 K HA 0.415 4.762 4.320 0.045 0.000 0.196 258 K C 0.652 177.184 176.600 -0.114 0.000 1.049 258 K CA 0.120 56.413 56.287 0.009 0.000 1.049 258 K CB 0.595 33.193 32.500 0.162 0.000 0.881 258 K HN 0.625 nan 8.250 nan 0.000 0.542 259 A N 0.202 122.896 122.820 -0.210 0.000 2.612 259 A HA 0.655 5.002 4.320 0.045 0.000 0.293 259 A C -1.402 176.104 177.584 -0.130 0.000 1.075 259 A CA -0.596 51.191 52.037 -0.417 0.000 0.680 259 A CB 1.653 20.056 19.000 -0.995 0.000 1.279 259 A HN -0.148 nan 8.150 nan 0.000 0.411 260 V N 0.644 120.508 119.914 -0.084 0.000 2.760 260 V HA 0.588 4.735 4.120 0.045 0.000 0.309 260 V C -0.763 175.340 176.094 0.016 0.000 1.077 260 V CA -0.616 61.712 62.300 0.046 0.000 0.910 260 V CB 1.834 33.764 31.823 0.178 0.000 1.008 260 V HN 0.774 nan 8.190 nan 0.000 0.424 261 V N 5.468 125.420 119.914 0.064 0.000 2.384 261 V HA 0.511 4.658 4.120 0.045 0.000 0.287 261 V C -0.631 175.470 176.094 0.012 0.000 1.020 261 V CA -0.505 61.842 62.300 0.078 0.000 0.850 261 V CB 1.584 33.536 31.823 0.216 0.000 0.987 261 V HN 0.645 nan 8.190 nan 0.000 0.436 262 L N 4.897 126.094 121.223 -0.043 0.000 2.319 262 L HA 0.532 4.900 4.340 0.045 0.000 0.281 262 L C -0.283 176.526 176.870 -0.101 0.000 1.005 262 L CA 0.173 54.953 54.840 -0.100 0.000 0.828 262 L CB 1.567 43.596 42.059 -0.050 0.000 1.227 262 L HN 0.664 nan 8.230 nan 0.000 0.415 263 Q N 5.260 124.972 119.800 -0.147 0.000 2.278 263 Q HA 0.397 4.764 4.340 0.045 0.000 0.257 263 Q C -1.201 174.800 176.000 0.001 0.000 0.928 263 Q CA -0.328 55.431 55.803 -0.073 0.000 0.932 263 Q CB 1.348 30.062 28.738 -0.040 0.000 1.221 263 Q HN 0.823 nan 8.270 nan 0.000 0.434 264 L N 3.574 124.827 121.223 0.050 0.000 2.999 264 L HA 0.358 4.725 4.340 0.045 0.000 0.263 264 L C 0.751 177.815 176.870 0.323 0.000 1.320 264 L CA -0.734 54.219 54.840 0.190 0.000 0.913 264 L CB 0.972 43.189 42.059 0.263 0.000 1.296 264 L HN 0.650 nan 8.230 nan 0.000 0.546 265 G N 0.293 109.223 108.800 0.218 0.000 2.225 265 G HA2 0.192 4.180 3.960 0.045 0.000 0.245 265 G HA3 0.192 4.180 3.960 0.045 0.000 0.245 265 G C 0.899 175.954 174.900 0.259 0.000 1.249 265 G CA 0.315 45.573 45.100 0.264 0.000 0.919 265 G HN 0.557 nan 8.290 nan 0.000 0.486 266 A N 2.351 125.284 122.820 0.190 0.000 2.302 266 A HA 0.152 4.499 4.320 0.045 0.000 0.219 266 A C 1.578 179.118 177.584 -0.075 0.000 1.243 266 A CA 0.769 52.775 52.037 -0.052 0.000 0.856 266 A CB -0.001 18.719 19.000 -0.466 0.000 0.893 266 A HN 0.648 nan 8.150 nan 0.000 0.491 267 D N -0.543 119.872 120.400 0.026 0.000 2.338 267 D HA -0.091 4.577 4.640 0.045 0.000 0.239 267 D C 1.221 177.563 176.300 0.070 0.000 1.095 267 D CA 1.181 55.244 54.000 0.104 0.000 0.888 267 D CB -0.874 40.141 40.800 0.358 0.000 0.899 267 D HN 0.396 nan 8.370 nan 0.000 0.525 268 T N -2.725 111.856 114.554 0.046 0.000 3.037 268 T HA 0.150 4.527 4.350 0.045 0.000 0.251 268 T C 0.966 175.708 174.700 0.070 0.000 1.079 268 T CA -0.434 61.711 62.100 0.075 0.000 1.067 268 T CB 0.106 69.072 68.868 0.162 0.000 0.948 268 T HN -0.043 nan 8.240 nan 0.000 0.496 269 I N 2.962 123.531 120.570 -0.002 0.000 2.556 269 I HA 0.416 4.614 4.170 0.045 0.000 0.284 269 I C 1.174 177.273 176.117 -0.030 0.000 1.114 269 I CA -1.243 60.031 61.300 -0.043 0.000 1.418 269 I CB -0.242 37.696 38.000 -0.103 0.000 1.394 269 I HN 0.296 nan 8.210 nan 0.000 0.552 270 A N 4.669 127.470 122.820 -0.033 0.000 2.565 270 A HA 0.388 4.735 4.320 0.045 0.000 0.237 270 A C 1.303 178.859 177.584 -0.046 0.000 1.053 270 A CA 0.750 52.771 52.037 -0.027 0.000 0.755 270 A CB -0.300 18.678 19.000 -0.037 0.000 0.980 270 A HN 1.397 nan 8.150 nan 0.000 0.506 271 G N 1.003 109.784 108.800 -0.032 0.000 2.213 271 G HA2 -0.198 3.789 3.960 0.045 0.000 0.226 271 G HA3 -0.198 3.789 3.960 0.045 0.000 0.226 271 G C 0.149 175.029 174.900 -0.033 0.000 0.992 271 G CA 0.303 45.375 45.100 -0.047 0.000 0.632 271 G HN 1.035 nan 8.290 nan 0.000 0.511 272 D N 1.830 122.224 120.400 -0.009 0.000 2.389 272 D HA 0.249 4.916 4.640 0.045 0.000 0.247 272 D C -0.159 176.179 176.300 0.064 0.000 1.128 272 D CA -0.757 53.264 54.000 0.035 0.000 0.884 272 D CB 1.652 42.497 40.800 0.075 0.000 1.194 272 D HN 0.165 nan 8.370 nan 0.000 0.441 273 P HA -0.149 nan 4.420 nan 0.000 0.221 273 P C 1.488 178.841 177.300 0.087 0.000 1.145 273 P CA 0.920 64.062 63.100 0.071 0.000 0.795 273 P CB 0.146 31.888 31.700 0.069 0.000 0.775 274 M N -1.293 118.385 119.600 0.129 0.000 2.476 274 M HA -0.014 4.493 4.480 0.045 0.000 0.262 274 M C 1.116 177.481 176.300 0.109 0.000 1.079 274 M CA 0.449 55.837 55.300 0.147 0.000 1.104 274 M CB -1.110 31.623 32.600 0.221 0.000 1.409 274 M HN -0.049 nan 8.290 nan 0.000 0.467 275 C N 1.895 121.242 119.300 0.079 0.000 3.592 275 C HA -0.211 4.276 4.460 0.045 0.000 0.281 275 C C 1.472 176.490 174.990 0.046 0.000 1.400 275 C CA 0.572 59.623 59.018 0.055 0.000 2.104 275 C CB -1.826 25.941 27.740 0.045 0.000 1.369 275 C HN 0.668 nan 8.230 nan 0.000 0.597 276 S N -0.600 115.121 115.700 0.035 0.000 2.783 276 S HA 0.385 4.882 4.470 0.045 0.000 0.205 276 S C 0.543 175.271 174.600 0.214 0.000 0.910 276 S CA 0.173 58.381 58.200 0.015 0.000 0.861 276 S CB -0.098 62.969 63.200 -0.222 0.000 0.830 276 S HN 0.647 nan 8.310 nan 0.000 0.630 277 F N 2.031 121.956 119.950 -0.042 0.000 2.399 277 F HA 0.328 4.882 4.527 0.045 0.000 0.313 277 F C 0.934 176.712 175.800 -0.037 0.000 1.202 277 F CA -0.495 57.487 58.000 -0.031 0.000 1.192 277 F CB 0.400 39.386 39.000 -0.022 0.000 1.256 277 F HN 0.164 nan 8.300 nan 0.000 0.558 278 N N 1.565 120.338 118.700 0.122 0.000 2.642 278 N HA 0.161 4.928 4.740 0.045 0.000 0.308 278 N C -0.979 174.520 175.510 -0.019 0.000 1.914 278 N CA -0.147 52.922 53.050 0.033 0.000 0.893 278 N CB 0.155 38.647 38.487 0.008 0.000 1.322 278 N HN 0.324 nan 8.380 nan 0.000 0.490 279 M N 0.050 119.635 119.600 -0.026 0.000 2.368 279 M HA 0.387 4.894 4.480 0.045 0.000 0.311 279 M C 0.763 177.008 176.300 -0.093 0.000 1.168 279 M CA -0.321 54.921 55.300 -0.096 0.000 1.044 279 M CB 0.988 33.485 32.600 -0.172 0.000 1.506 279 M HN 0.305 nan 8.290 nan 0.000 0.475 280 T N -2.498 111.987 114.554 -0.115 0.000 2.924 280 T HA 0.514 4.891 4.350 0.045 0.000 0.291 280 T C -2.431 172.180 174.700 -0.148 0.000 1.045 280 T CA -1.792 60.227 62.100 -0.135 0.000 1.015 280 T CB 2.040 70.819 68.868 -0.147 0.000 1.103 280 T HN 0.272 nan 8.240 nan 0.000 0.496 281 P HA -0.080 nan 4.420 nan 0.000 0.218 281 P C 1.633 178.857 177.300 -0.127 0.000 1.146 281 P CA 0.520 63.529 63.100 -0.151 0.000 0.813 281 P CB -0.064 31.483 31.700 -0.255 0.000 0.778 282 V N -0.355 119.383 119.914 -0.294 0.000 2.358 282 V HA -0.167 3.980 4.120 0.045 0.000 0.246 282 V C 2.567 178.663 176.094 0.003 0.000 1.047 282 V CA 2.471 64.692 62.300 -0.133 0.000 1.035 282 V CB -1.818 29.893 31.823 -0.187 0.000 0.658 282 V HN 0.177 nan 8.190 nan 0.000 0.452 283 G N 0.323 109.098 108.800 -0.040 0.000 2.421 283 G HA2 -0.192 3.795 3.960 0.045 0.000 0.216 283 G HA3 -0.192 3.795 3.960 0.045 0.000 0.216 283 G C 1.460 176.399 174.900 0.064 0.000 1.171 283 G CA 0.835 45.932 45.100 -0.005 0.000 0.775 283 G HN 0.369 nan 8.290 nan 0.000 0.543 284 I N 2.098 122.689 120.570 0.036 0.000 2.286 284 I HA -0.096 4.101 4.170 0.045 0.000 0.248 284 I C 3.011 179.228 176.117 0.167 0.000 1.115 284 I CA 1.207 62.568 61.300 0.102 0.000 1.392 284 I CB -1.594 36.462 38.000 0.094 0.000 1.065 284 I HN 0.228 nan 8.210 nan 0.000 0.418 285 G N 1.092 110.009 108.800 0.195 0.000 2.440 285 G HA2 -0.256 3.731 3.960 0.045 0.000 0.218 285 G HA3 -0.256 3.731 3.960 0.045 0.000 0.218 285 G C 1.806 176.767 174.900 0.103 0.000 1.154 285 G CA 0.494 45.712 45.100 0.197 0.000 0.767 285 G HN 0.358 nan 8.290 nan 0.000 0.552 286 K N -0.389 120.044 120.400 0.054 0.000 2.097 286 K HA -0.078 4.269 4.320 0.045 0.000 0.206 286 K C 2.631 179.345 176.600 0.191 0.000 1.049 286 K CA 1.142 57.389 56.287 -0.066 0.000 0.933 286 K CB -0.356 31.844 32.500 -0.499 0.000 0.717 286 K HN 0.351 nan 8.250 nan 0.000 0.442 287 C N 0.763 120.251 119.300 0.313 0.000 2.432 287 C HA -0.096 4.391 4.460 0.045 0.000 0.277 287 C C 2.550 177.633 174.990 0.156 0.000 1.249 287 C CA 0.196 59.397 59.018 0.306 0.000 1.725 287 C CB -0.772 27.136 27.740 0.279 0.000 2.028 287 C HN 0.459 nan 8.230 nan 0.000 0.477 288 L N 1.738 123.030 121.223 0.115 0.000 2.012 288 L HA -0.161 4.206 4.340 0.045 0.000 0.210 288 L C 2.410 179.269 176.870 -0.018 0.000 1.073 288 L CA 1.938 56.804 54.840 0.043 0.000 0.748 288 L CB -0.813 41.285 42.059 0.065 0.000 0.891 288 L HN 0.283 nan 8.230 nan 0.000 0.431 289 K N -1.636 118.767 120.400 0.005 0.000 2.063 289 K HA -0.261 4.086 4.320 0.045 0.000 0.208 289 K C 2.181 178.726 176.600 -0.093 0.000 1.048 289 K CA 2.019 58.283 56.287 -0.039 0.000 0.928 289 K CB -0.579 31.909 32.500 -0.020 0.000 0.713 289 K HN 0.375 nan 8.250 nan 0.000 0.442 290 Y N 1.488 121.690 120.300 -0.163 0.000 2.224 290 Y HA -0.170 4.407 4.550 0.045 0.000 0.289 290 Y C 1.809 177.255 175.900 -0.757 0.000 1.146 290 Y CA 1.289 59.203 58.100 -0.310 0.000 1.182 290 Y CB 0.018 38.379 38.460 -0.165 0.000 0.983 290 Y HN -0.018 nan 8.280 nan 0.000 0.524 291 I N -0.877 119.318 120.570 -0.625 0.000 2.406 291 I HA -0.265 3.932 4.170 0.045 0.000 0.249 291 I C 2.063 177.827 176.117 -0.588 0.000 1.122 291 I CA 0.833 61.538 61.300 -0.993 0.000 1.431 291 I CB -0.304 37.432 38.000 -0.440 0.000 1.087 291 I HN 0.198 nan 8.210 nan 0.000 0.424 292 L N 0.698 121.727 121.223 -0.324 0.000 2.141 292 L HA -0.210 4.157 4.340 0.045 0.000 0.209 292 L C 2.524 179.290 176.870 -0.173 0.000 1.094 292 L CA 1.140 55.877 54.840 -0.172 0.000 0.763 292 L CB -0.572 41.418 42.059 -0.114 0.000 0.908 292 L HN 0.384 nan 8.230 nan 0.000 0.437 293 Q N -1.221 118.403 119.800 -0.295 0.000 2.500 293 Q HA -0.183 4.184 4.340 0.045 0.000 0.213 293 Q C 1.538 177.450 176.000 -0.146 0.000 0.974 293 Q CA 1.017 56.680 55.803 -0.233 0.000 0.918 293 Q CB -0.371 28.190 28.738 -0.295 0.000 0.980 293 Q HN 0.384 nan 8.270 nan 0.000 0.505 294 W N 1.031 122.178 121.300 -0.254 0.000 2.678 294 W HA 0.134 4.820 4.660 0.044 0.000 0.256 294 W C 0.237 176.698 176.519 -0.096 0.000 1.280 294 W CA 0.552 57.743 57.345 -0.256 0.000 1.345 294 W CB -0.110 29.182 29.460 -0.279 0.000 1.118 294 W HN 0.321 nan 8.180 nan 0.000 0.629 295 Q N -0.714 119.166 119.800 0.132 0.000 2.494 295 Q HA -0.204 4.163 4.340 0.045 0.000 0.272 295 Q C -0.230 175.832 176.000 0.102 0.000 1.145 295 Q CA 0.871 56.726 55.803 0.087 0.000 0.943 295 Q CB -2.404 26.376 28.738 0.071 0.000 1.338 295 Q HN 0.308 nan 8.270 nan 0.000 0.492 296 L N -0.587 120.713 121.223 0.128 0.000 2.332 296 L HA 0.747 5.114 4.340 0.045 0.000 0.269 296 L C 0.796 177.673 176.870 0.013 0.000 1.016 296 L CA -0.751 54.138 54.840 0.082 0.000 0.809 296 L CB 1.021 43.147 42.059 0.111 0.000 1.280 296 L HN 0.158 nan 8.230 nan 0.000 0.447 297 A N 0.750 123.524 122.820 -0.077 0.000 2.522 297 A HA 0.414 4.761 4.320 0.045 0.000 0.256 297 A C -0.138 177.362 177.584 -0.141 0.000 1.086 297 A CA 0.270 52.230 52.037 -0.130 0.000 0.763 297 A CB -0.427 18.392 19.000 -0.301 0.000 1.024 297 A HN 0.637 nan 8.150 nan 0.000 0.502 298 T N 3.651 118.159 114.554 -0.077 0.000 2.840 298 T HA 0.434 4.811 4.350 0.045 0.000 0.287 298 T C -0.816 173.836 174.700 -0.080 0.000 0.991 298 T CA -0.321 61.742 62.100 -0.062 0.000 0.964 298 T CB 1.042 69.892 68.868 -0.029 0.000 0.954 298 T HN 0.533 nan 8.240 nan 0.000 0.438 299 L N 5.654 126.830 121.223 -0.079 0.000 2.264 299 L HA 0.515 4.882 4.340 0.045 0.000 0.287 299 L C -0.825 175.970 176.870 -0.126 0.000 1.039 299 L CA -0.823 53.961 54.840 -0.094 0.000 0.829 299 L CB 0.016 42.041 42.059 -0.057 0.000 1.211 299 L HN 0.521 nan 8.230 nan 0.000 0.427 300 I N 6.661 127.099 120.570 -0.219 0.000 2.325 300 I HA 0.301 4.498 4.170 0.045 0.000 0.291 300 I C 0.006 175.865 176.117 -0.429 0.000 1.019 300 I CA -0.182 60.917 61.300 -0.335 0.000 1.302 300 I CB 0.918 38.620 38.000 -0.496 0.000 1.401 300 I HN 0.541 nan 8.210 nan 0.000 0.485 301 L N 4.823 125.856 121.223 -0.317 0.000 2.323 301 L HA 0.683 5.050 4.340 0.045 0.000 0.265 301 L C 0.898 177.606 176.870 -0.271 0.000 1.012 301 L CA -0.607 54.064 54.840 -0.281 0.000 0.820 301 L CB 2.074 44.047 42.059 -0.143 0.000 1.334 301 L HN 0.642 nan 8.230 nan 0.000 0.427 302 G N -0.509 108.088 108.800 -0.339 0.000 3.137 302 G HA2 0.715 4.702 3.960 0.045 0.000 0.163 302 G HA3 0.715 4.702 3.960 0.045 0.000 0.163 302 G C 0.105 174.815 174.900 -0.315 0.000 1.602 302 G CA 0.255 44.998 45.100 -0.595 0.000 1.067 302 G HN 0.958 nan 8.290 nan 0.000 0.568 303 G N -1.944 106.723 108.800 -0.221 0.000 2.480 303 G HA2 0.503 4.490 3.960 0.045 0.000 0.109 303 G HA3 0.503 4.490 3.960 0.045 0.000 0.109 303 G C 0.414 175.189 174.900 -0.208 0.000 1.172 303 G CA 0.331 45.135 45.100 -0.494 0.000 1.091 303 G HN 1.383 nan 8.290 nan 0.000 0.464 304 G N -0.845 107.927 108.800 -0.046 0.000 2.684 304 G HA2 0.659 4.646 3.960 0.045 0.000 0.255 304 G HA3 0.659 4.646 3.960 0.045 0.000 0.255 304 G C 0.597 175.346 174.900 -0.251 0.000 1.219 304 G CA 0.627 45.729 45.100 0.004 0.000 0.901 304 G HN 2.195 nan 8.290 nan 0.000 0.548 305 G N -1.601 106.686 108.800 -0.856 0.000 2.308 305 G HA2 0.134 4.121 3.960 0.045 0.000 0.182 305 G HA3 0.134 4.121 3.960 0.045 0.000 0.182 305 G C -0.483 173.877 174.900 -0.900 0.000 1.488 305 G CA -0.556 44.145 45.100 -0.665 0.000 1.144 305 G HN 0.622 nan 8.290 nan 0.000 0.608 306 Y N 0.927 121.217 120.300 -0.017 0.000 2.485 306 Y HA 0.343 4.921 4.550 0.047 0.000 0.260 306 Y C 1.289 177.142 175.900 -0.079 0.000 1.173 306 Y CA -0.521 57.564 58.100 -0.026 0.000 1.252 306 Y CB 0.926 39.406 38.460 0.033 0.000 1.123 306 Y HN 0.464 nan 8.280 nan 0.000 0.524 307 N N 1.612 120.257 118.700 -0.091 0.000 2.707 307 N HA 0.165 4.932 4.740 0.045 0.000 0.235 307 N C 0.689 176.058 175.510 -0.235 0.000 1.028 307 N CA 0.056 53.027 53.050 -0.132 0.000 0.906 307 N CB 0.522 38.929 38.487 -0.132 0.000 1.131 307 N HN 0.298 nan 8.380 nan 0.000 0.509 308 L N 1.990 123.076 121.223 -0.229 0.000 1.997 308 L HA -0.244 4.124 4.340 0.045 0.000 0.216 308 L C 2.353 179.020 176.870 -0.339 0.000 1.074 308 L CA 1.973 56.644 54.840 -0.282 0.000 0.763 308 L CB -0.860 41.055 42.059 -0.240 0.000 0.890 308 L HN 0.476 nan 8.230 nan 0.000 0.434 309 A N 0.217 122.802 122.820 -0.391 0.000 1.908 309 A HA -0.223 4.124 4.320 0.045 0.000 0.218 309 A C 2.063 179.422 177.584 -0.375 0.000 1.181 309 A CA 2.161 53.861 52.037 -0.562 0.000 0.627 309 A CB -0.633 17.833 19.000 -0.889 0.000 0.818 309 A HN 0.452 nan 8.150 nan 0.000 0.445 310 N N -0.426 118.078 118.700 -0.326 0.000 2.188 310 N HA -0.082 4.686 4.740 0.045 0.000 0.184 310 N C 1.710 177.009 175.510 -0.352 0.000 1.018 310 N CA 1.804 54.694 53.050 -0.267 0.000 0.858 310 N CB -0.692 37.657 38.487 -0.230 0.000 0.989 310 N HN 0.502 nan 8.380 nan 0.000 0.426 311 T N 0.430 114.697 114.554 -0.477 0.000 2.746 311 T HA -0.043 4.334 4.350 0.045 0.000 0.267 311 T C 1.918 176.125 174.700 -0.820 0.000 1.039 311 T CA 1.316 62.921 62.100 -0.825 0.000 1.142 311 T CB -0.332 67.978 68.868 -0.930 0.000 0.866 311 T HN 0.315 nan 8.240 nan 0.000 0.444 312 A N 1.744 124.297 122.820 -0.445 0.000 1.902 312 A HA -0.092 4.256 4.320 0.045 0.000 0.217 312 A C 2.379 179.891 177.584 -0.120 0.000 1.181 312 A CA 1.313 53.225 52.037 -0.210 0.000 0.623 312 A CB -0.493 18.500 19.000 -0.011 0.000 0.818 312 A HN 0.376 nan 8.150 nan 0.000 0.443 313 R N -1.139 119.323 120.500 -0.063 0.000 2.080 313 R HA -0.199 4.169 4.340 0.045 0.000 0.236 313 R C 2.439 178.691 176.300 -0.081 0.000 1.137 313 R CA 1.662 57.759 56.100 -0.006 0.000 0.943 313 R CB -0.985 29.315 30.300 0.001 0.000 0.846 313 R HN 0.670 nan 8.270 nan 0.000 0.431 314 C N -0.097 119.084 119.300 -0.198 0.000 2.436 314 C HA -0.119 4.369 4.460 0.045 0.000 0.277 314 C C 2.342 177.318 174.990 -0.024 0.000 1.241 314 C CA 0.443 59.374 59.018 -0.145 0.000 1.721 314 C CB -1.069 26.504 27.740 -0.279 0.000 2.043 314 C HN 0.622 nan 8.230 nan 0.000 0.472 315 W N 0.705 121.771 121.300 -0.390 0.000 2.467 315 W HA 0.062 4.749 4.660 0.044 0.000 0.275 315 W C 2.605 178.858 176.519 -0.443 0.000 1.239 315 W CA 1.275 58.136 57.345 -0.808 0.000 1.266 315 W CB -1.813 26.684 29.460 -1.604 0.000 1.112 315 W HN 0.328 nan 8.180 nan 0.000 0.576 316 T N -0.161 114.362 114.554 -0.052 0.000 2.737 316 T HA -0.252 4.125 4.350 0.045 0.000 0.265 316 T C 1.527 176.204 174.700 -0.037 0.000 1.038 316 T CA 1.651 63.734 62.100 -0.029 0.000 1.144 316 T CB -0.720 68.110 68.868 -0.064 0.000 0.866 316 T HN 0.133 nan 8.240 nan 0.000 0.434 317 Y N 1.801 122.023 120.300 -0.131 0.000 2.165 317 Y HA -0.073 4.506 4.550 0.047 0.000 0.286 317 Y C 1.946 177.835 175.900 -0.018 0.000 1.155 317 Y CA 1.167 59.198 58.100 -0.115 0.000 1.164 317 Y CB -0.538 37.864 38.460 -0.098 0.000 0.978 317 Y HN 0.128 nan 8.280 nan 0.000 0.513 318 L N -0.870 120.371 121.223 0.030 0.000 2.141 318 L HA -0.203 4.164 4.340 0.045 0.000 0.209 318 L C 2.276 179.204 176.870 0.097 0.000 1.094 318 L CA 1.667 56.535 54.840 0.048 0.000 0.763 318 L CB -0.843 41.399 42.059 0.304 0.000 0.908 318 L HN 0.216 nan 8.230 nan 0.000 0.437 319 T N -0.369 114.309 114.554 0.206 0.000 2.821 319 T HA -0.109 4.268 4.350 0.045 0.000 0.267 319 T C 1.845 176.556 174.700 0.018 0.000 1.046 319 T CA 1.295 63.533 62.100 0.229 0.000 1.139 319 T CB -0.399 68.657 68.868 0.314 0.000 0.871 319 T HN 0.556 nan 8.240 nan 0.000 0.454 320 G N 0.896 109.634 108.800 -0.103 0.000 2.408 320 G HA2 -0.141 3.847 3.960 0.045 0.000 0.217 320 G HA3 -0.141 3.847 3.960 0.045 0.000 0.217 320 G C 1.676 176.455 174.900 -0.202 0.000 1.150 320 G CA 0.629 45.627 45.100 -0.170 0.000 0.776 320 G HN 0.429 nan 8.290 nan 0.000 0.542 321 V N 1.176 120.912 119.914 -0.297 0.000 2.343 321 V HA -0.132 4.015 4.120 0.045 0.000 0.247 321 V C 2.762 178.783 176.094 -0.121 0.000 1.051 321 V CA 1.374 63.522 62.300 -0.254 0.000 1.036 321 V CB -0.322 31.324 31.823 -0.295 0.000 0.654 321 V HN 0.399 nan 8.190 nan 0.000 0.451 322 I N -0.460 120.068 120.570 -0.070 0.000 2.286 322 I HA -0.221 3.976 4.170 0.045 0.000 0.248 322 I C 1.971 178.064 176.117 -0.040 0.000 1.115 322 I CA 1.569 62.847 61.300 -0.037 0.000 1.392 322 I CB -0.177 37.822 38.000 -0.002 0.000 1.065 322 I HN 0.265 nan 8.210 nan 0.000 0.418 323 L N 0.395 121.591 121.223 -0.045 0.000 2.591 323 L HA 0.185 4.552 4.340 0.045 0.000 0.228 323 L C 1.485 178.326 176.870 -0.049 0.000 1.133 323 L CA 0.364 55.180 54.840 -0.040 0.000 0.880 323 L CB -0.378 41.659 42.059 -0.036 0.000 1.033 323 L HN 0.457 nan 8.230 nan 0.000 0.450 324 G N 0.438 109.199 108.800 -0.066 0.000 2.203 324 G HA2 -0.255 3.733 3.960 0.045 0.000 0.263 324 G HA3 -0.255 3.733 3.960 0.045 0.000 0.263 324 G C 0.255 175.120 174.900 -0.059 0.000 1.012 324 G CA 0.237 45.299 45.100 -0.062 0.000 0.749 324 G HN 0.210 nan 8.290 nan 0.000 0.512 325 K N 0.308 120.664 120.400 -0.072 0.000 2.166 325 K HA 0.689 5.036 4.320 0.045 0.000 0.245 325 K C 0.370 176.926 176.600 -0.073 0.000 0.967 325 K CA 0.053 56.306 56.287 -0.057 0.000 0.863 325 K CB 1.542 34.014 32.500 -0.047 0.000 1.107 325 K HN 0.399 nan 8.250 nan 0.000 0.436 326 T N -0.337 114.196 114.554 -0.036 0.000 2.791 326 T HA 0.447 4.824 4.350 0.045 0.000 0.288 326 T C 0.009 174.710 174.700 0.003 0.000 0.999 326 T CA -0.923 61.168 62.100 -0.015 0.000 0.952 326 T CB 0.465 69.340 68.868 0.012 0.000 0.938 326 T HN 0.087 nan 8.240 nan 0.000 0.444 327 L N 2.716 123.930 121.223 -0.016 0.000 2.436 327 L HA 0.480 4.847 4.340 0.045 0.000 0.265 327 L C 1.080 178.013 176.870 0.106 0.000 1.168 327 L CA 0.036 54.869 54.840 -0.011 0.000 0.815 327 L CB 1.021 42.892 42.059 -0.314 0.000 1.109 327 L HN 0.880 nan 8.230 nan 0.000 0.462 328 S N 0.326 116.176 115.700 0.249 0.000 2.549 328 S HA 0.007 4.504 4.470 0.045 0.000 0.283 328 S C 1.425 176.165 174.600 0.233 0.000 1.320 328 S CA 0.185 58.516 58.200 0.217 0.000 1.058 328 S CB 0.560 63.880 63.200 0.199 0.000 0.882 328 S HN 0.693 nan 8.310 nan 0.000 0.498 329 S N 2.756 118.541 115.700 0.143 0.000 2.399 329 S HA -0.041 4.456 4.470 0.045 0.000 0.231 329 S C 0.274 174.965 174.600 0.151 0.000 1.022 329 S CA 0.969 59.242 58.200 0.123 0.000 0.983 329 S CB -0.380 62.867 63.200 0.078 0.000 0.803 329 S HN 0.812 nan 8.310 nan 0.000 0.480 330 E N 1.671 121.959 120.200 0.147 0.000 2.259 330 E HA 0.233 4.610 4.350 0.045 0.000 0.281 330 E C -0.364 176.326 176.600 0.149 0.000 1.037 330 E CA -0.205 56.285 56.400 0.150 0.000 0.854 330 E CB 0.475 30.241 29.700 0.110 0.000 1.051 330 E HN 0.218 nan 8.360 nan 0.000 0.409 331 I N 6.546 127.233 120.570 0.195 0.000 2.581 331 I HA 0.039 4.237 4.170 0.045 0.000 0.285 331 I C -1.803 174.409 176.117 0.158 0.000 1.129 331 I CA -1.981 59.393 61.300 0.123 0.000 1.397 331 I CB -0.387 37.640 38.000 0.045 0.000 1.399 331 I HN 0.296 nan 8.210 nan 0.000 0.537 332 P HA 0.024 nan 4.420 nan 0.000 0.269 332 P C -0.408 176.898 177.300 0.009 0.000 1.209 332 P CA -0.318 62.676 63.100 -0.177 0.000 0.776 332 P CB 0.824 32.280 31.700 -0.407 0.000 0.876 333 D N 1.936 122.223 120.400 -0.187 0.000 2.455 333 D HA 0.085 4.752 4.640 0.045 0.000 0.241 333 D C 0.172 176.505 176.300 0.055 0.000 1.138 333 D CA 0.869 54.714 54.000 -0.258 0.000 0.877 333 D CB 0.258 40.799 40.800 -0.432 0.000 1.187 333 D HN 0.505 nan 8.370 nan 0.000 0.451 334 H N 0.683 119.733 119.070 -0.033 0.000 2.887 334 H HA 0.165 4.749 4.556 0.047 0.000 0.290 334 H C 0.445 175.777 175.328 0.006 0.000 1.429 334 H CA -0.641 55.397 56.048 -0.017 0.000 1.137 334 H CB 0.282 30.047 29.762 0.006 0.000 1.824 334 H HN 0.476 nan 8.280 nan 0.000 0.520 335 E N 0.184 120.285 120.200 -0.165 0.000 2.147 335 E HA -0.170 4.207 4.350 0.045 0.000 0.199 335 E C 0.011 176.229 176.600 -0.636 0.000 1.005 335 E CA 2.025 58.166 56.400 -0.430 0.000 0.810 335 E CB -0.112 29.255 29.700 -0.556 0.000 0.736 335 E HN 0.380 nan 8.360 nan 0.000 0.460 336 F N -0.773 118.944 119.950 -0.388 0.000 2.684 336 F HA 0.203 4.755 4.527 0.042 0.000 0.298 336 F C 0.915 176.663 175.800 -0.087 0.000 1.120 336 F CA -0.566 57.352 58.000 -0.137 0.000 1.332 336 F CB -0.084 39.012 39.000 0.160 0.000 0.986 336 F HN 0.008 nan 8.300 nan 0.000 0.524 337 F N 1.723 121.466 119.950 -0.345 0.000 2.154 337 F HA -0.303 4.251 4.527 0.044 0.000 0.301 337 F C 2.686 178.684 175.800 0.330 0.000 1.087 337 F CA 2.203 60.205 58.000 0.002 0.000 1.274 337 F CB -0.320 38.637 39.000 -0.072 0.000 1.009 337 F HN 0.129 nan 8.300 nan 0.000 0.485 338 T N -1.840 112.879 114.554 0.274 0.000 2.977 338 T HA -0.069 4.308 4.350 0.045 0.000 0.271 338 T C 1.844 176.638 174.700 0.156 0.000 1.105 338 T CA 0.759 63.004 62.100 0.241 0.000 1.116 338 T CB -0.805 68.170 68.868 0.177 0.000 0.878 338 T HN 0.296 nan 8.240 nan 0.000 0.509 339 A N -0.034 122.866 122.820 0.133 0.000 2.206 339 A HA 0.255 4.603 4.320 0.045 0.000 0.211 339 A C 1.016 178.379 177.584 -0.368 0.000 1.158 339 A CA 0.062 52.048 52.037 -0.084 0.000 0.761 339 A CB -0.719 18.222 19.000 -0.098 0.000 0.801 339 A HN 0.634 nan 8.150 nan 0.000 0.473 340 Y N 0.196 120.325 120.300 -0.285 0.000 2.645 340 Y HA 0.358 4.935 4.550 0.046 0.000 0.307 340 Y C 1.543 176.848 175.900 -0.992 0.000 1.151 340 Y CA -0.631 57.183 58.100 -0.477 0.000 1.291 340 Y CB -0.311 37.932 38.460 -0.361 0.000 1.135 340 Y HN 0.249 nan 8.280 nan 0.000 0.523 341 G N 1.252 109.520 108.800 -0.887 0.000 2.599 341 G HA2 0.207 4.194 3.960 0.045 0.000 0.264 341 G HA3 0.207 4.194 3.960 0.045 0.000 0.264 341 G C -1.052 173.554 174.900 -0.491 0.000 1.200 341 G CA -0.846 43.663 45.100 -0.985 0.000 0.896 341 G HN 0.141 nan 8.290 nan 0.000 0.536 342 P HA 0.094 nan 4.420 nan 0.000 0.239 342 P C 0.234 177.452 177.300 -0.136 0.000 1.188 342 P CA 0.626 63.606 63.100 -0.200 0.000 0.794 342 P CB 0.722 32.383 31.700 -0.064 0.000 0.937 343 D N -1.092 119.193 120.400 -0.190 0.000 2.367 343 D HA 0.009 4.676 4.640 0.045 0.000 0.207 343 D C 0.031 176.399 176.300 0.113 0.000 1.034 343 D CA -0.043 53.964 54.000 0.012 0.000 0.861 343 D CB -0.319 40.481 40.800 -0.000 0.000 0.943 343 D HN 0.114 nan 8.370 nan 0.000 0.515 344 Y N -0.122 120.164 120.300 -0.022 0.000 3.108 344 Y HA -0.269 4.308 4.550 0.044 0.000 0.208 344 Y C 0.291 176.212 175.900 0.035 0.000 1.245 344 Y CA -0.146 57.918 58.100 -0.059 0.000 1.171 344 Y CB -2.208 36.184 38.460 -0.113 0.000 1.331 344 Y HN -0.079 nan 8.280 nan 0.000 0.534 345 V N -3.402 116.568 119.914 0.092 0.000 3.074 345 V HA 0.623 4.770 4.120 0.045 0.000 0.314 345 V C 0.531 176.680 176.094 0.091 0.000 1.117 345 V CA -0.984 61.378 62.300 0.102 0.000 1.014 345 V CB 1.881 33.745 31.823 0.068 0.000 1.057 345 V HN 0.041 nan 8.190 nan 0.000 0.438 346 L N 0.462 121.742 121.223 0.095 0.000 2.162 346 L HA 0.352 4.719 4.340 0.045 0.000 0.205 346 L C 1.207 178.066 176.870 -0.018 0.000 1.086 346 L CA 1.363 56.245 54.840 0.070 0.000 0.778 346 L CB -0.644 41.464 42.059 0.082 0.000 0.928 346 L HN 0.914 nan 8.230 nan 0.000 0.446 347 E N 0.167 120.342 120.200 -0.042 0.000 2.398 347 E HA 0.260 4.637 4.350 0.045 0.000 0.263 347 E C -0.529 176.015 176.600 -0.094 0.000 1.046 347 E CA 0.555 56.893 56.400 -0.102 0.000 0.908 347 E CB 0.594 30.244 29.700 -0.083 0.000 0.963 347 E HN 0.206 nan 8.360 nan 0.000 0.431 348 I N 1.524 122.019 120.570 -0.126 0.000 2.509 348 I HA 0.244 4.441 4.170 0.045 0.000 0.293 348 I C -0.411 175.647 176.117 -0.098 0.000 1.020 348 I CA -0.710 60.524 61.300 -0.110 0.000 1.088 348 I CB 2.119 40.043 38.000 -0.127 0.000 1.267 348 I HN 0.338 nan 8.210 nan 0.000 0.430 349 T N 6.038 120.545 114.554 -0.078 0.000 2.795 349 T HA 0.389 4.766 4.350 0.045 0.000 0.282 349 T C -2.381 172.284 174.700 -0.057 0.000 0.980 349 T CA -1.238 60.824 62.100 -0.064 0.000 1.012 349 T CB 1.287 70.124 68.868 -0.051 0.000 0.936 349 T HN 0.270 nan 8.240 nan 0.000 0.457 350 P HA 0.222 nan 4.420 nan 0.000 0.269 350 P C -0.400 176.881 177.300 -0.032 0.000 1.209 350 P CA -0.233 62.842 63.100 -0.041 0.000 0.776 350 P CB 0.438 32.114 31.700 -0.039 0.000 0.876 351 S N 0.831 116.517 115.700 -0.023 0.000 2.592 351 S HA 0.099 4.596 4.470 0.045 0.000 0.271 351 S C 0.162 174.754 174.600 -0.014 0.000 1.326 351 S CA -0.438 57.751 58.200 -0.017 0.000 1.024 351 S CB 0.196 63.390 63.200 -0.010 0.000 0.921 351 S HN 0.436 nan 8.310 nan 0.000 0.527 352 C N 4.156 123.449 119.300 -0.012 0.000 3.025 352 C HA 0.307 4.794 4.460 0.045 0.000 0.547 352 C C 0.928 175.914 174.990 -0.006 0.000 1.058 352 C CA -0.522 58.490 59.018 -0.010 0.000 1.164 352 C CB -2.387 25.348 27.740 -0.009 0.000 1.405 352 C HN 0.712 nan 8.230 nan 0.000 0.610 353 R N 0.120 120.617 120.500 -0.004 0.000 2.808 353 R HA 0.712 5.079 4.340 0.045 0.000 0.272 353 R C -3.255 173.044 176.300 -0.003 0.000 0.995 353 R CA -1.602 54.498 56.100 -0.001 0.000 0.917 353 R CB -0.007 30.296 30.300 0.005 0.000 1.217 353 R HN -0.023 nan 8.270 nan 0.000 0.471 354 P HA 0.004 nan 4.420 nan 0.000 0.267 354 P C -1.123 176.173 177.300 -0.008 0.000 1.200 354 P CA -0.032 63.066 63.100 -0.004 0.000 0.772 354 P CB 0.430 32.130 31.700 -0.001 0.000 0.855 355 D N 2.043 122.433 120.400 -0.016 0.000 2.359 355 D HA 0.069 4.737 4.640 0.045 0.000 0.230 355 D C 0.525 176.810 176.300 -0.025 0.000 1.118 355 D CA -0.416 53.566 54.000 -0.029 0.000 0.844 355 D CB 0.552 41.329 40.800 -0.039 0.000 1.059 355 D HN 0.075 nan 8.370 nan 0.000 0.493 356 R N 2.963 123.450 120.500 -0.021 0.000 2.319 356 R HA 0.093 4.460 4.340 0.045 0.000 0.204 356 R C -0.160 176.124 176.300 -0.026 0.000 0.954 356 R CA -0.064 56.028 56.100 -0.013 0.000 1.066 356 R CB -0.357 29.942 30.300 -0.001 0.000 0.991 356 R HN 0.395 nan 8.270 nan 0.000 0.486 357 N N 2.416 121.087 118.700 -0.048 0.000 2.415 357 N HA 0.048 4.816 4.740 0.045 0.000 0.246 357 N C -0.550 174.918 175.510 -0.070 0.000 1.078 357 N CA 0.086 53.093 53.050 -0.071 0.000 0.942 357 N CB 0.980 39.406 38.487 -0.102 0.000 1.140 357 N HN 0.127 nan 8.380 nan 0.000 0.501 358 E N 2.616 122.769 120.200 -0.079 0.000 2.299 358 E HA 0.053 4.430 4.350 0.045 0.000 0.272 358 E C -1.401 175.121 176.600 -0.130 0.000 1.043 358 E CA -1.580 54.782 56.400 -0.064 0.000 0.895 358 E CB 0.903 30.589 29.700 -0.023 0.000 1.011 358 E HN 0.311 nan 8.360 nan 0.000 0.432 359 P HA -0.274 nan 4.420 nan 0.000 0.218 359 P C 1.005 178.258 177.300 -0.078 0.000 1.154 359 P CA 1.634 64.698 63.100 -0.060 0.000 0.872 359 P CB 0.025 31.717 31.700 -0.012 0.000 0.790 360 H N -0.867 118.175 119.070 -0.047 0.000 2.421 360 H HA -0.089 4.494 4.556 0.046 0.000 0.298 360 H C 2.093 177.381 175.328 -0.066 0.000 1.087 360 H CA 1.665 57.680 56.048 -0.055 0.000 1.330 360 H CB -0.666 29.070 29.762 -0.043 0.000 1.388 360 H HN -0.051 nan 8.280 nan 0.000 0.526 361 R N 0.692 120.677 120.500 -0.858 0.000 2.073 361 R HA -0.015 4.352 4.340 0.045 0.000 0.229 361 R C 1.879 178.016 176.300 -0.271 0.000 1.120 361 R CA 1.364 57.128 56.100 -0.559 0.000 0.967 361 R CB -0.298 29.701 30.300 -0.501 0.000 0.862 361 R HN 0.379 nan 8.270 nan 0.000 0.436 362 I N 1.043 121.475 120.570 -0.230 0.000 2.226 362 I HA -0.226 3.971 4.170 0.045 0.000 0.245 362 I C 2.224 178.246 176.117 -0.158 0.000 1.100 362 I CA 1.400 62.598 61.300 -0.171 0.000 1.374 362 I CB -1.203 36.706 38.000 -0.152 0.000 1.057 362 I HN 0.339 nan 8.210 nan 0.000 0.413 363 Q N 1.016 120.728 119.800 -0.147 0.000 2.061 363 Q HA -0.248 4.119 4.340 0.045 0.000 0.204 363 Q C 2.286 178.180 176.000 -0.176 0.000 0.984 363 Q CA 1.906 57.632 55.803 -0.129 0.000 0.846 363 Q CB -0.307 28.380 28.738 -0.086 0.000 0.902 363 Q HN 0.463 nan 8.270 nan 0.000 0.421 364 Q N -0.535 119.140 119.800 -0.208 0.000 2.061 364 Q HA -0.170 4.197 4.340 0.045 0.000 0.204 364 Q C 2.019 177.746 176.000 -0.455 0.000 0.984 364 Q CA 1.911 57.503 55.803 -0.351 0.000 0.846 364 Q CB -0.179 28.405 28.738 -0.257 0.000 0.902 364 Q HN 0.516 nan 8.270 nan 0.000 0.421 365 I N 0.176 120.612 120.570 -0.223 0.000 2.202 365 I HA -0.301 3.896 4.170 0.045 0.000 0.242 365 I C 2.092 178.159 176.117 -0.083 0.000 1.091 365 I CA 0.906 62.157 61.300 -0.081 0.000 1.368 365 I CB -0.232 37.727 38.000 -0.068 0.000 1.058 365 I HN 0.261 nan 8.210 nan 0.000 0.410 366 L N 0.478 121.628 121.223 -0.123 0.000 2.127 366 L HA -0.228 4.139 4.340 0.045 0.000 0.211 366 L C 2.260 179.078 176.870 -0.087 0.000 1.089 366 L CA 1.151 55.930 54.840 -0.102 0.000 0.757 366 L CB -0.737 41.253 42.059 -0.115 0.000 0.899 366 L HN 0.356 nan 8.230 nan 0.000 0.434 367 N N -0.824 117.793 118.700 -0.137 0.000 2.171 367 N HA -0.166 4.601 4.740 0.045 0.000 0.184 367 N C 1.841 177.326 175.510 -0.042 0.000 1.021 367 N CA 1.184 54.160 53.050 -0.122 0.000 0.854 367 N CB -0.292 38.079 38.487 -0.193 0.000 0.994 367 N HN 0.223 nan 8.380 nan 0.000 0.426 368 Y N 1.779 122.058 120.300 -0.036 0.000 2.151 368 Y HA -0.065 4.512 4.550 0.045 0.000 0.284 368 Y C 2.368 178.252 175.900 -0.027 0.000 1.166 368 Y CA 0.489 58.573 58.100 -0.027 0.000 1.163 368 Y CB -0.750 37.690 38.460 -0.034 0.000 0.974 368 Y HN 0.041 nan 8.280 nan 0.000 0.511 369 I N -0.209 120.438 120.570 0.127 0.000 2.179 369 I HA -0.326 3.871 4.170 0.045 0.000 0.242 369 I C 2.521 178.650 176.117 0.021 0.000 1.088 369 I CA 1.582 62.914 61.300 0.053 0.000 1.357 369 I CB -0.419 37.587 38.000 0.010 0.000 1.051 369 I HN 0.103 nan 8.210 nan 0.000 0.409 370 K N 1.060 121.462 120.400 0.004 0.000 2.103 370 K HA -0.171 4.177 4.320 0.045 0.000 0.207 370 K C 2.064 178.655 176.600 -0.014 0.000 1.048 370 K CA 1.587 57.866 56.287 -0.014 0.000 0.930 370 K CB -0.299 32.186 32.500 -0.026 0.000 0.716 370 K HN 0.413 nan 8.250 nan 0.000 0.444 371 G N 0.865 109.675 108.800 0.016 0.000 2.404 371 G HA2 -0.233 3.755 3.960 0.045 0.000 0.215 371 G HA3 -0.233 3.755 3.960 0.045 0.000 0.215 371 G C 1.271 176.184 174.900 0.023 0.000 1.174 371 G CA 0.558 45.672 45.100 0.025 0.000 0.780 371 G HN 0.277 nan 8.290 nan 0.000 0.537 372 N N 0.693 119.401 118.700 0.013 0.000 2.104 372 N HA -0.047 4.721 4.740 0.045 0.000 0.190 372 N C 2.228 177.647 175.510 -0.151 0.000 1.024 372 N CA 0.699 53.695 53.050 -0.090 0.000 0.853 372 N CB -0.343 38.184 38.487 0.067 0.000 1.008 372 N HN 0.277 nan 8.380 nan 0.000 0.424 373 L N 0.991 122.167 121.223 -0.078 0.000 2.275 373 L HA -0.067 4.300 4.340 0.045 0.000 0.215 373 L C 1.935 178.736 176.870 -0.115 0.000 1.119 373 L CA 0.796 55.579 54.840 -0.096 0.000 0.790 373 L CB -0.200 41.826 42.059 -0.055 0.000 0.919 373 L HN 0.101 nan 8.230 nan 0.000 0.443 374 K N -0.896 119.421 120.400 -0.139 0.000 2.362 374 K HA -0.110 4.237 4.320 0.045 0.000 0.200 374 K C 1.648 178.066 176.600 -0.303 0.000 1.046 374 K CA 0.715 56.876 56.287 -0.210 0.000 0.952 374 K CB -0.056 32.291 32.500 -0.253 0.000 0.753 374 K HN 0.460 nan 8.250 nan 0.000 0.466 375 H N -0.501 118.394 119.070 -0.292 0.000 2.548 375 H HA 0.067 4.650 4.556 0.045 0.000 0.265 375 H C -0.038 175.213 175.328 -0.128 0.000 0.969 375 H CA 0.240 56.124 56.048 -0.272 0.000 1.155 375 H CB 0.387 29.773 29.762 -0.627 0.000 1.394 375 H HN -0.117 nan 8.280 nan 0.000 0.570 376 V N 2.511 122.389 119.914 -0.061 0.000 2.385 376 V HA 0.161 4.308 4.120 0.045 0.000 0.269 376 V C 0.341 176.463 176.094 0.048 0.000 1.043 376 V CA -0.096 62.178 62.300 -0.044 0.000 0.906 376 V CB 1.427 33.134 31.823 -0.193 0.000 0.995 376 V HN -0.006 nan 8.190 nan 0.000 0.467 377 V N 0.000 119.994 119.914 0.133 0.000 2.409 377 V HA 0.000 4.147 4.120 0.045 0.000 0.244 377 V CA 0.000 62.350 62.300 0.083 0.000 1.235 377 V CB 0.000 31.853 31.823 0.049 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556