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 3ezp_1_B DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QXXXXXXXDS IEYGLGYNCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.874 176.870 0.006 0.000 1.165 14 L CA 0.000 54.846 54.840 0.009 0.000 0.813 14 L CB 0.000 42.063 42.059 0.007 0.000 0.961 15 V N 3.689 123.607 119.914 0.007 0.000 2.407 15 V HA 0.528 4.642 4.120 -0.010 0.000 0.278 15 V C -1.930 174.172 176.094 0.012 0.000 1.037 15 V CA -1.497 60.807 62.300 0.007 0.000 0.900 15 V CB 1.336 33.164 31.823 0.008 0.000 0.983 15 V HN 0.110 nan 8.190 nan 0.000 0.459 16 P HA 0.004 nan 4.420 nan 0.000 0.261 16 P C -0.682 176.641 177.300 0.038 0.000 1.173 16 P CA 0.377 63.484 63.100 0.011 0.000 0.760 16 P CB 0.317 32.020 31.700 0.005 0.000 0.783 17 V N 5.128 125.060 119.914 0.030 0.000 2.546 17 V HA 0.145 4.259 4.120 -0.010 0.000 0.284 17 V C -0.256 175.898 176.094 0.100 0.000 1.050 17 V CA -0.101 62.232 62.300 0.056 0.000 0.981 17 V CB 0.434 32.265 31.823 0.013 0.000 0.990 17 V HN 0.423 nan 8.190 nan 0.000 0.474 18 Y N 5.179 125.485 120.300 0.010 0.000 2.345 18 Y HA 0.553 5.097 4.550 -0.009 0.000 0.331 18 Y C -0.263 175.686 175.900 0.081 0.000 0.959 18 Y CA -0.957 57.165 58.100 0.038 0.000 1.204 18 Y CB 1.250 39.776 38.460 0.110 0.000 1.135 18 Y HN 0.524 nan 8.280 nan 0.000 0.477 19 I N 8.394 128.799 120.570 -0.275 0.000 2.389 19 I HA 0.094 4.258 4.170 -0.010 0.000 0.295 19 I C -0.815 175.191 176.117 -0.185 0.000 1.117 19 I CA 0.089 61.256 61.300 -0.221 0.000 1.317 19 I CB -0.870 36.981 38.000 -0.248 0.000 1.431 19 I HN 0.522 nan 8.210 nan 0.000 0.521 20 Y N 5.657 125.868 120.300 -0.148 0.000 2.588 20 Y HA 0.775 5.319 4.550 -0.010 0.000 0.343 20 Y C -0.717 175.224 175.900 0.068 0.000 1.065 20 Y CA -1.200 56.903 58.100 0.005 0.000 1.038 20 Y CB 2.030 40.567 38.460 0.127 0.000 1.297 20 Y HN 0.465 nan 8.280 nan 0.000 0.467 21 S N 4.323 119.312 115.700 -1.185 0.000 2.602 21 S HA 0.319 4.783 4.470 -0.010 0.000 0.301 21 S C -3.001 171.117 174.600 -0.803 0.000 1.091 21 S CA -0.863 56.798 58.200 -0.899 0.000 0.895 21 S CB 1.616 64.622 63.200 -0.323 0.000 1.090 21 S HN 0.351 nan 8.310 nan 0.000 0.449 22 P HA -0.118 nan 4.420 nan 0.000 0.216 22 P C 0.981 178.244 177.300 -0.063 0.000 1.154 22 P CA 1.645 64.649 63.100 -0.159 0.000 0.865 22 P CB 0.080 31.767 31.700 -0.021 0.000 0.789 23 E N -1.939 118.224 120.200 -0.061 0.000 2.110 23 E HA -0.190 4.154 4.350 -0.010 0.000 0.193 23 E C 1.953 178.587 176.600 0.058 0.000 0.988 23 E CA 1.009 57.411 56.400 0.003 0.000 0.804 23 E CB -1.137 28.561 29.700 -0.003 0.000 0.745 23 E HN 0.431 nan 8.360 nan 0.000 0.458 24 Y N 0.595 120.823 120.300 -0.119 0.000 2.084 24 Y HA -0.268 4.276 4.550 -0.010 0.000 0.279 24 Y C 2.179 178.071 175.900 -0.013 0.000 1.119 24 Y CA 1.134 59.181 58.100 -0.089 0.000 1.101 24 Y CB -0.232 38.136 38.460 -0.153 0.000 0.989 24 Y HN -0.152 nan 8.280 nan 0.000 0.484 25 V N -0.022 119.798 119.914 -0.156 0.000 2.370 25 V HA -0.367 3.747 4.120 -0.010 0.000 0.252 25 V C 2.635 178.702 176.094 -0.045 0.000 1.068 25 V CA 2.193 64.405 62.300 -0.147 0.000 1.061 25 V CB -1.044 30.831 31.823 0.085 0.000 0.656 25 V HN 0.586 nan 8.190 nan 0.000 0.455 26 S N -0.915 114.792 115.700 0.012 0.000 2.382 26 S HA -0.258 4.206 4.470 -0.010 0.000 0.228 26 S C 1.934 176.553 174.600 0.031 0.000 1.027 26 S CA 2.151 60.374 58.200 0.039 0.000 0.991 26 S CB -0.282 62.946 63.200 0.047 0.000 0.823 26 S HN 0.527 nan 8.310 nan 0.000 0.469 27 M N 0.958 120.585 119.600 0.045 0.000 2.132 27 M HA 0.012 4.486 4.480 -0.010 0.000 0.263 27 M C 2.145 178.551 176.300 0.176 0.000 1.065 27 M CA 1.719 57.086 55.300 0.112 0.000 1.122 27 M CB -0.903 31.805 32.600 0.179 0.000 1.365 27 M HN 0.457 nan 8.290 nan 0.000 0.411 28 C N 0.752 120.130 119.300 0.131 0.000 2.435 28 C HA -0.083 4.371 4.460 -0.010 0.000 0.279 28 C C 1.990 177.045 174.990 0.107 0.000 1.321 28 C CA 0.828 60.004 59.018 0.263 0.000 1.752 28 C CB -1.390 26.314 27.740 -0.061 0.000 1.959 28 C HN 0.544 nan 8.230 nan 0.000 0.500 29 D N 1.088 121.504 120.400 0.027 0.000 2.351 29 D HA -0.059 4.575 4.640 -0.010 0.000 0.216 29 D C 1.951 178.222 176.300 -0.047 0.000 0.968 29 D CA 0.899 54.903 54.000 0.008 0.000 0.899 29 D CB -0.227 40.592 40.800 0.031 0.000 0.907 29 D HN 0.454 nan 8.370 nan 0.000 0.514 30 S N -0.186 115.440 115.700 -0.125 0.000 2.593 30 S HA 0.048 4.513 4.470 -0.010 0.000 0.217 30 S C 0.762 175.146 174.600 -0.359 0.000 0.966 30 S CA -0.371 57.701 58.200 -0.214 0.000 0.914 30 S CB 0.577 63.645 63.200 -0.221 0.000 0.776 30 S HN 0.165 nan 8.310 nan 0.000 0.523 31 L N 3.070 124.066 121.223 -0.379 0.000 2.369 31 L HA 0.333 4.668 4.340 -0.010 0.000 0.279 31 L C 1.443 178.251 176.870 -0.105 0.000 1.108 31 L CA -0.088 54.579 54.840 -0.288 0.000 0.852 31 L CB -0.232 41.901 42.059 0.123 0.000 1.169 31 L HN 0.208 nan 8.230 nan 0.000 0.452 32 A N 6.704 129.450 122.820 -0.125 0.000 1.883 32 A HA -0.277 4.038 4.320 -0.010 0.000 0.222 32 A C 1.988 179.494 177.584 -0.130 0.000 1.339 32 A CA 2.114 54.075 52.037 -0.127 0.000 0.692 32 A CB -0.400 18.507 19.000 -0.154 0.000 0.845 32 A HN 0.788 nan 8.150 nan 0.000 0.467 33 K N -0.005 120.282 120.400 -0.189 0.000 2.160 33 K HA -0.126 4.188 4.320 -0.010 0.000 0.206 33 K C 1.197 177.800 176.600 0.006 0.000 1.047 33 K CA 1.577 57.756 56.287 -0.180 0.000 0.930 33 K CB -0.790 31.501 32.500 -0.348 0.000 0.720 33 K HN 0.891 nan 8.250 nan 0.000 0.450 34 I N -0.131 120.466 120.570 0.045 0.000 2.934 34 I HA 0.267 4.431 4.170 -0.010 0.000 0.312 34 I C -2.624 173.504 176.117 0.017 0.000 1.342 34 I CA -2.329 59.004 61.300 0.056 0.000 0.946 34 I CB 1.105 39.166 38.000 0.103 0.000 2.034 34 I HN -0.266 nan 8.210 nan 0.000 0.604 35 P HA 0.043 nan 4.420 nan 0.000 0.266 35 P C -0.056 177.229 177.300 -0.025 0.000 1.215 35 P CA 0.247 63.335 63.100 -0.021 0.000 0.763 35 P CB 1.254 32.939 31.700 -0.025 0.000 0.806 36 K N 1.307 121.699 120.400 -0.014 0.000 3.472 36 K HA -0.217 4.097 4.320 -0.010 0.000 0.315 36 K C 1.481 178.010 176.600 -0.120 0.000 1.320 36 K CA 1.358 57.625 56.287 -0.034 0.000 0.962 36 K CB -1.929 30.567 32.500 -0.007 0.000 1.251 36 K HN 0.491 nan 8.250 nan 0.000 0.443 37 R N 0.128 120.584 120.500 -0.072 0.000 2.096 37 R HA -0.059 4.275 4.340 -0.010 0.000 0.235 37 R C 1.991 178.280 176.300 -0.019 0.000 1.127 37 R CA 1.624 57.674 56.100 -0.083 0.000 0.968 37 R CB -0.181 30.099 30.300 -0.034 0.000 0.861 37 R HN 0.341 nan 8.270 nan 0.000 0.440 38 A N 0.038 122.881 122.820 0.038 0.000 1.877 38 A HA -0.137 4.177 4.320 -0.010 0.000 0.216 38 A C 2.206 179.851 177.584 0.102 0.000 1.186 38 A CA 1.893 53.981 52.037 0.084 0.000 0.620 38 A CB -0.585 18.432 19.000 0.029 0.000 0.822 38 A HN 0.396 nan 8.150 nan 0.000 0.443 39 S N -0.371 115.365 115.700 0.061 0.000 2.356 39 S HA -0.171 4.293 4.470 -0.010 0.000 0.223 39 S C 2.053 176.688 174.600 0.059 0.000 1.032 39 S CA 1.802 60.092 58.200 0.149 0.000 1.005 39 S CB -0.431 62.913 63.200 0.239 0.000 0.867 39 S HN 0.570 nan 8.310 nan 0.000 0.449 40 M N 0.639 120.052 119.600 -0.312 0.000 2.108 40 M HA -0.109 4.365 4.480 -0.010 0.000 0.261 40 M C 2.142 178.447 176.300 0.010 0.000 1.066 40 M CA 1.260 56.351 55.300 -0.347 0.000 1.107 40 M CB -0.753 31.568 32.600 -0.465 0.000 1.356 40 M HN 0.177 nan 8.290 nan 0.000 0.406 41 V N -0.562 119.380 119.914 0.047 0.000 2.307 41 V HA -0.280 3.834 4.120 -0.010 0.000 0.245 41 V C 2.258 178.455 176.094 0.170 0.000 1.045 41 V CA 2.343 64.712 62.300 0.114 0.000 1.024 41 V CB -0.999 30.960 31.823 0.226 0.000 0.651 41 V HN 0.465 nan 8.190 nan 0.000 0.449 42 H N 1.582 120.733 119.070 0.135 0.000 2.256 42 H HA -0.171 4.379 4.556 -0.010 0.000 0.299 42 H C 2.537 177.872 175.328 0.012 0.000 1.071 42 H CA 2.355 58.469 56.048 0.109 0.000 1.280 42 H CB -0.438 29.366 29.762 0.071 0.000 1.370 42 H HN 0.486 nan 8.280 nan 0.000 0.490 43 S N -0.129 115.599 115.700 0.047 0.000 2.420 43 S HA -0.186 4.278 4.470 -0.010 0.000 0.237 43 S C 2.198 176.685 174.600 -0.189 0.000 1.023 43 S CA 1.451 59.648 58.200 -0.004 0.000 0.991 43 S CB -0.663 62.783 63.200 0.411 0.000 0.792 43 S HN 0.402 nan 8.310 nan 0.000 0.488 44 L N 1.109 122.244 121.223 -0.146 0.000 2.095 44 L HA 0.339 4.673 4.340 -0.010 0.000 0.204 44 L C 2.223 179.044 176.870 -0.083 0.000 1.080 44 L CA 1.280 55.973 54.840 -0.245 0.000 0.759 44 L CB -0.480 41.549 42.059 -0.050 0.000 0.914 44 L HN 0.320 nan 8.230 nan 0.000 0.439 45 I N -0.245 120.266 120.570 -0.099 0.000 2.361 45 I HA -0.264 3.900 4.170 -0.010 0.000 0.251 45 I C 2.444 178.430 176.117 -0.218 0.000 1.133 45 I CA 1.611 62.852 61.300 -0.098 0.000 1.413 45 I CB -0.224 37.741 38.000 -0.058 0.000 1.073 45 I HN 0.479 nan 8.210 nan 0.000 0.424 46 E N 1.560 121.481 120.200 -0.465 0.000 2.158 46 E HA -0.139 4.206 4.350 -0.010 0.000 0.191 46 E C 2.144 178.523 176.600 -0.369 0.000 0.982 46 E CA 0.946 56.911 56.400 -0.724 0.000 0.823 46 E CB 0.004 29.104 29.700 -1.000 0.000 0.766 46 E HN 0.414 nan 8.360 nan 0.000 0.468 47 A N -0.178 122.475 122.820 -0.278 0.000 2.168 47 A HA -0.075 4.239 4.320 -0.010 0.000 0.215 47 A C 1.006 178.438 177.584 -0.254 0.000 1.152 47 A CA 0.587 52.470 52.037 -0.256 0.000 0.716 47 A CB -0.434 18.329 19.000 -0.395 0.000 0.794 47 A HN 0.436 nan 8.150 nan 0.000 0.465 48 Y N -1.589 118.618 120.300 -0.155 0.000 2.458 48 Y HA 0.400 4.945 4.550 -0.010 0.000 0.256 48 Y C 1.472 177.352 175.900 -0.033 0.000 1.159 48 Y CA 0.067 58.116 58.100 -0.085 0.000 1.261 48 Y CB 0.185 38.595 38.460 -0.083 0.000 1.119 48 Y HN 0.419 nan 8.280 nan 0.000 0.524 49 A N 0.176 123.066 122.820 0.118 0.000 2.783 49 A HA -0.258 4.056 4.320 -0.010 0.000 0.292 49 A C 1.059 178.767 177.584 0.207 0.000 1.495 49 A CA 1.141 53.317 52.037 0.232 0.000 0.787 49 A CB -2.094 16.973 19.000 0.112 0.000 1.017 49 A HN 0.579 nan 8.150 nan 0.000 0.516 50 L N -0.483 120.847 121.223 0.179 0.000 2.418 50 L HA -0.054 4.281 4.340 -0.010 0.000 0.218 50 L C 2.449 179.338 176.870 0.031 0.000 1.125 50 L CA 0.943 55.819 54.840 0.060 0.000 0.835 50 L CB -0.469 41.588 42.059 -0.004 0.000 0.953 50 L HN 0.878 nan 8.230 nan 0.000 0.454 51 H N -1.167 117.779 119.070 -0.207 0.000 2.555 51 H HA 0.023 4.573 4.556 -0.010 0.000 0.269 51 H C 1.431 176.699 175.328 -0.100 0.000 0.988 51 H CA 0.289 56.191 56.048 -0.242 0.000 1.178 51 H CB -0.206 29.388 29.762 -0.280 0.000 1.373 51 H HN 0.138 nan 8.280 nan 0.000 0.588 52 K N 0.873 121.058 120.400 -0.358 0.000 2.296 52 K HA 0.011 4.325 4.320 -0.010 0.000 0.200 52 K C 1.131 177.651 176.600 -0.133 0.000 1.048 52 K CA 0.520 56.621 56.287 -0.310 0.000 0.966 52 K CB 0.254 32.605 32.500 -0.249 0.000 0.754 52 K HN 0.589 nan 8.250 nan 0.000 0.466 53 Q N -0.002 119.748 119.800 -0.083 0.000 2.211 53 Q HA 0.308 4.642 4.340 -0.010 0.000 0.231 53 Q C -0.103 175.881 176.000 -0.027 0.000 0.865 53 Q CA -0.047 55.729 55.803 -0.045 0.000 0.997 53 Q CB 0.379 29.098 28.738 -0.032 0.000 1.101 53 Q HN 0.100 nan 8.270 nan 0.000 0.468 54 M N 0.396 119.981 119.600 -0.024 0.000 2.484 54 M HA 0.379 4.853 4.480 -0.010 0.000 0.289 54 M C -0.731 175.600 176.300 0.053 0.000 1.206 54 M CA -0.713 54.598 55.300 0.019 0.000 0.892 54 M CB 2.942 35.556 32.600 0.024 0.000 1.712 54 M HN -0.044 nan 8.290 nan 0.000 0.462 55 R N 2.766 123.308 120.500 0.071 0.000 2.325 55 R HA 0.285 4.619 4.340 -0.010 0.000 0.323 55 R C -0.694 175.688 176.300 0.136 0.000 1.177 55 R CA -0.388 55.759 56.100 0.078 0.000 1.018 55 R CB 0.067 30.398 30.300 0.052 0.000 1.070 55 R HN 0.507 nan 8.270 nan 0.000 0.495 56 I N 5.389 126.065 120.570 0.176 0.000 2.587 56 I HA 0.030 4.194 4.170 -0.010 0.000 0.284 56 I C 0.067 176.282 176.117 0.164 0.000 1.134 56 I CA 0.057 61.518 61.300 0.268 0.000 1.410 56 I CB 0.615 38.812 38.000 0.328 0.000 1.392 56 I HN 0.259 nan 8.210 nan 0.000 0.545 57 V N 7.134 127.123 119.914 0.124 0.000 2.444 57 V HA 0.274 4.388 4.120 -0.010 0.000 0.294 57 V C 0.422 176.504 176.094 -0.021 0.000 1.022 57 V CA -1.153 61.167 62.300 0.034 0.000 0.850 57 V CB 1.911 33.733 31.823 -0.002 0.000 0.992 57 V HN 0.669 nan 8.190 nan 0.000 0.426 58 K N 7.018 127.391 120.400 -0.045 0.000 2.412 58 K HA 0.248 4.562 4.320 -0.010 0.000 0.281 58 K C -2.215 174.284 176.600 -0.169 0.000 1.027 58 K CA -1.042 55.179 56.287 -0.110 0.000 0.989 58 K CB 0.826 33.273 32.500 -0.088 0.000 0.935 58 K HN 0.441 nan 8.250 nan 0.000 0.475 59 P HA 0.096 nan 4.420 nan 0.000 0.284 59 P C -1.364 175.775 177.300 -0.269 0.000 1.253 59 P CA -0.362 62.521 63.100 -0.361 0.000 0.800 59 P CB 1.183 32.447 31.700 -0.728 0.000 0.961 60 K N 2.587 122.857 120.400 -0.216 0.000 2.110 60 K HA 0.272 4.586 4.320 -0.010 0.000 0.263 60 K C -0.849 175.654 176.600 -0.162 0.000 0.975 60 K CA -0.656 55.540 56.287 -0.152 0.000 0.895 60 K CB 1.170 33.605 32.500 -0.107 0.000 1.060 60 K HN 0.207 nan 8.250 nan 0.000 0.448 61 V N 2.902 122.744 119.914 -0.120 0.000 2.583 61 V HA 0.187 4.301 4.120 -0.010 0.000 0.287 61 V C 0.471 176.510 176.094 -0.091 0.000 1.051 61 V CA -0.562 61.670 62.300 -0.113 0.000 1.010 61 V CB 0.958 32.734 31.823 -0.078 0.000 0.988 61 V HN 0.907 nan 8.190 nan 0.000 0.478 62 A N 4.508 127.265 122.820 -0.104 0.000 2.440 62 A HA 0.521 4.835 4.320 -0.010 0.000 0.251 62 A C 0.700 178.261 177.584 -0.037 0.000 1.089 62 A CA 0.016 52.012 52.037 -0.069 0.000 0.779 62 A CB 0.140 19.096 19.000 -0.073 0.000 1.022 62 A HN 1.090 nan 8.150 nan 0.000 0.492 63 S N 2.249 117.949 115.700 0.000 0.000 2.652 63 S HA 0.344 4.808 4.470 -0.010 0.000 0.270 63 S C 0.943 175.585 174.600 0.071 0.000 1.243 63 S CA -0.051 58.170 58.200 0.035 0.000 0.999 63 S CB 0.675 63.894 63.200 0.031 0.000 0.973 63 S HN 0.718 nan 8.310 nan 0.000 0.544 64 M N 1.431 121.096 119.600 0.107 0.000 2.267 64 M HA -0.099 4.376 4.480 -0.010 0.000 0.263 64 M C 1.885 178.249 176.300 0.107 0.000 1.063 64 M CA 1.596 56.981 55.300 0.142 0.000 1.090 64 M CB -0.660 32.017 32.600 0.129 0.000 1.392 64 M HN 0.867 nan 8.290 nan 0.000 0.422 65 E N -1.526 118.721 120.200 0.078 0.000 2.385 65 E HA -0.092 4.252 4.350 -0.010 0.000 0.194 65 E C 1.394 178.038 176.600 0.073 0.000 1.013 65 E CA 0.684 57.125 56.400 0.068 0.000 0.866 65 E CB -0.447 29.282 29.700 0.049 0.000 0.832 65 E HN 0.629 nan 8.360 nan 0.000 0.500 66 E N 0.768 121.011 120.200 0.071 0.000 2.122 66 E HA 0.048 4.392 4.350 -0.010 0.000 0.190 66 E C 2.115 178.782 176.600 0.111 0.000 0.977 66 E CA 0.733 57.176 56.400 0.071 0.000 0.820 66 E CB -0.019 29.707 29.700 0.044 0.000 0.770 66 E HN 0.234 nan 8.360 nan 0.000 0.462 67 M N 0.306 119.986 119.600 0.133 0.000 2.319 67 M HA 0.002 4.476 4.480 -0.010 0.000 0.265 67 M C 2.226 178.680 176.300 0.256 0.000 1.068 67 M CA 0.826 56.259 55.300 0.220 0.000 1.118 67 M CB 0.028 32.745 32.600 0.196 0.000 1.395 67 M HN 0.028 nan 8.290 nan 0.000 0.435 68 A N 0.542 123.467 122.820 0.174 0.000 2.239 68 A HA -0.055 4.260 4.320 -0.010 0.000 0.209 68 A C 2.051 179.702 177.584 0.111 0.000 1.171 68 A CA 1.466 53.587 52.037 0.139 0.000 0.768 68 A CB -1.087 17.971 19.000 0.098 0.000 0.790 68 A HN 0.590 nan 8.150 nan 0.000 0.478 69 T N -5.068 109.566 114.554 0.132 0.000 3.118 69 T HA 0.088 4.432 4.350 -0.010 0.000 0.260 69 T C 0.996 175.792 174.700 0.159 0.000 1.139 69 T CA 1.193 63.364 62.100 0.118 0.000 1.085 69 T CB -0.228 68.707 68.868 0.111 0.000 0.934 69 T HN 0.422 nan 8.240 nan 0.000 0.518 70 F N 0.520 120.444 119.950 -0.043 0.000 2.557 70 F HA 0.351 4.873 4.527 -0.009 0.000 0.300 70 F C 0.392 176.047 175.800 -0.241 0.000 0.867 70 F CA -0.786 57.099 58.000 -0.191 0.000 1.085 70 F CB 0.486 39.302 39.000 -0.306 0.000 0.907 70 F HN 0.085 nan 8.300 nan 0.000 0.700 71 H N 1.685 120.687 119.070 -0.114 0.000 2.525 71 H HA 0.311 4.861 4.556 -0.011 0.000 0.339 71 H C 0.333 175.629 175.328 -0.053 0.000 1.109 71 H CA 0.479 56.439 56.048 -0.148 0.000 1.352 71 H CB 1.180 31.043 29.762 0.169 0.000 1.461 71 H HN 0.142 nan 8.280 nan 0.000 0.533 72 T N -0.287 114.295 114.554 0.047 0.000 2.918 72 T HA -0.013 4.331 4.350 -0.010 0.000 0.302 72 T C 1.009 175.754 174.700 0.074 0.000 1.045 72 T CA -0.746 61.373 62.100 0.032 0.000 1.114 72 T CB 0.800 69.666 68.868 -0.004 0.000 0.965 72 T HN 0.426 nan 8.240 nan 0.000 0.540 73 D N 2.003 122.427 120.400 0.041 0.000 2.117 73 D HA -0.112 4.522 4.640 -0.010 0.000 0.197 73 D C 2.373 178.672 176.300 -0.001 0.000 0.987 73 D CA 1.620 55.636 54.000 0.027 0.000 0.829 73 D CB -0.613 40.199 40.800 0.021 0.000 0.961 73 D HN 0.794 nan 8.370 nan 0.000 0.460 74 A N 0.649 123.474 122.820 0.008 0.000 1.908 74 A HA -0.250 4.064 4.320 -0.010 0.000 0.218 74 A C 2.191 179.681 177.584 -0.157 0.000 1.181 74 A CA 1.461 53.503 52.037 0.008 0.000 0.627 74 A CB -1.020 18.037 19.000 0.095 0.000 0.818 74 A HN 0.315 nan 8.150 nan 0.000 0.445 75 Y N 0.381 120.437 120.300 -0.408 0.000 2.109 75 Y HA -0.122 4.421 4.550 -0.011 0.000 0.285 75 Y C 2.020 177.768 175.900 -0.252 0.000 1.131 75 Y CA 1.740 59.448 58.100 -0.654 0.000 1.121 75 Y CB -0.591 37.600 38.460 -0.447 0.000 0.987 75 Y HN 0.201 nan 8.280 nan 0.000 0.495 76 L N 0.035 121.118 121.223 -0.233 0.000 2.042 76 L HA -0.311 4.023 4.340 -0.010 0.000 0.210 76 L C 2.502 179.252 176.870 -0.199 0.000 1.076 76 L CA 1.970 56.703 54.840 -0.177 0.000 0.749 76 L CB -0.659 41.432 42.059 0.053 0.000 0.893 76 L HN 0.318 nan 8.230 nan 0.000 0.432 77 Q N -1.484 118.222 119.800 -0.156 0.000 2.167 77 Q HA -0.231 4.103 4.340 -0.010 0.000 0.202 77 Q C 2.051 177.959 176.000 -0.153 0.000 0.970 77 Q CA 1.503 57.207 55.803 -0.166 0.000 0.855 77 Q CB -0.174 28.513 28.738 -0.086 0.000 0.911 77 Q HN 0.564 nan 8.270 nan 0.000 0.438 78 H N 0.469 119.414 119.070 -0.209 0.000 2.363 78 H HA -0.021 4.529 4.556 -0.010 0.000 0.301 78 H C 1.947 177.180 175.328 -0.158 0.000 1.074 78 H CA 1.066 57.045 56.048 -0.115 0.000 1.354 78 H CB 0.018 29.773 29.762 -0.013 0.000 1.397 78 H HN 0.141 nan 8.280 nan 0.000 0.516 79 L N 0.372 121.523 121.223 -0.119 0.000 2.079 79 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 79 L C 2.493 179.296 176.870 -0.113 0.000 1.081 79 L CA 1.828 56.606 54.840 -0.104 0.000 0.752 79 L CB -0.378 41.512 42.059 -0.281 0.000 0.896 79 L HN 0.537 nan 8.230 nan 0.000 0.433 80 Q N -0.130 119.466 119.800 -0.339 0.000 2.046 80 Q HA -0.229 4.105 4.340 -0.010 0.000 0.200 80 Q C 2.152 177.952 176.000 -0.334 0.000 0.975 80 Q CA 1.490 56.922 55.803 -0.617 0.000 0.836 80 Q CB 0.099 28.270 28.738 -0.944 0.000 0.896 80 Q HN 0.421 nan 8.270 nan 0.000 0.428 81 K N -0.312 119.924 120.400 -0.273 0.000 2.097 81 K HA -0.103 4.211 4.320 -0.010 0.000 0.206 81 K C 2.007 178.502 176.600 -0.174 0.000 1.049 81 K CA 1.362 57.523 56.287 -0.210 0.000 0.933 81 K CB 0.017 32.390 32.500 -0.210 0.000 0.717 81 K HN 0.124 nan 8.250 nan 0.000 0.442 82 V N 0.907 120.709 119.914 -0.187 0.000 2.626 82 V HA -0.174 3.940 4.120 -0.010 0.000 0.252 82 V C 2.210 178.273 176.094 -0.053 0.000 1.067 82 V CA 1.551 63.784 62.300 -0.110 0.000 1.081 82 V CB -0.224 31.565 31.823 -0.057 0.000 0.686 82 V HN 0.311 nan 8.190 nan 0.000 0.468 83 S N -0.959 114.712 115.700 -0.047 0.000 2.500 83 S HA -0.094 4.371 4.470 -0.010 0.000 0.239 83 S C 1.176 175.769 174.600 -0.010 0.000 0.989 83 S CA 0.685 58.886 58.200 0.001 0.000 0.951 83 S CB -0.211 63.036 63.200 0.079 0.000 0.759 83 S HN 0.625 nan 8.310 nan 0.000 0.523 93 S N 0.143 115.928 115.700 0.141 0.000 2.368 93 S HA 0.025 4.489 4.470 -0.010 0.000 0.224 93 S C 1.511 176.234 174.600 0.205 0.000 1.029 93 S CA 0.501 58.837 58.200 0.228 0.000 0.988 93 S CB -0.198 63.098 63.200 0.160 0.000 0.838 93 S HN 0.344 nan 8.310 nan 0.000 0.462 94 I N 2.239 122.874 120.570 0.107 0.000 3.205 94 I HA 0.077 4.242 4.170 -0.010 0.000 0.283 94 I C 1.548 177.655 176.117 -0.018 0.000 1.157 94 I CA 0.113 61.453 61.300 0.066 0.000 1.675 94 I CB -0.236 37.794 38.000 0.050 0.000 1.241 94 I HN 0.324 nan 8.210 nan 0.000 0.669 95 E N 1.627 121.772 120.200 -0.091 0.000 2.162 95 E HA -0.082 4.263 4.350 -0.010 0.000 0.193 95 E C 0.414 176.713 176.600 -0.503 0.000 0.953 95 E CA 1.246 57.432 56.400 -0.356 0.000 0.849 95 E CB 0.109 29.487 29.700 -0.537 0.000 0.810 95 E HN 0.457 nan 8.360 nan 0.000 0.470 96 Y N 0.132 120.381 120.300 -0.085 0.000 2.813 96 Y HA 0.444 4.993 4.550 -0.001 0.000 0.378 96 Y C 0.978 176.908 175.900 0.051 0.000 1.023 96 Y CA -0.181 57.916 58.100 -0.004 0.000 1.567 96 Y CB 0.907 39.452 38.460 0.142 0.000 1.492 96 Y HN 0.248 nan 8.280 nan 0.000 0.533 97 G N 0.475 109.330 108.800 0.092 0.000 2.166 97 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.260 97 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.260 97 G C 0.239 175.207 174.900 0.113 0.000 0.986 97 G CA 0.133 45.277 45.100 0.073 0.000 0.683 97 G HN 0.491 nan 8.290 nan 0.000 0.527 98 L N 1.355 122.686 121.223 0.180 0.000 2.583 98 L HA 0.487 4.821 4.340 -0.010 0.000 0.239 98 L C 1.622 178.594 176.870 0.171 0.000 1.347 98 L CA 0.166 55.143 54.840 0.227 0.000 1.246 98 L CB -0.430 41.821 42.059 0.321 0.000 1.496 98 L HN 0.302 nan 8.230 nan 0.000 0.413 99 G N -1.009 107.868 108.800 0.128 0.000 3.410 99 G HA2 -0.046 3.908 3.960 -0.010 0.000 0.189 99 G HA3 -0.046 3.908 3.960 -0.010 0.000 0.189 99 G C 0.445 175.440 174.900 0.159 0.000 1.404 99 G CA -0.093 45.084 45.100 0.130 0.000 0.898 99 G HN 0.184 nan 8.290 nan 0.000 0.650 100 Y N 1.222 121.538 120.300 0.027 0.000 2.128 100 Y HA -0.141 4.404 4.550 -0.009 0.000 0.284 100 Y C 2.670 178.607 175.900 0.062 0.000 1.154 100 Y CA 2.660 60.777 58.100 0.028 0.000 1.149 100 Y CB -0.540 37.917 38.460 -0.005 0.000 0.976 100 Y HN 0.429 nan 8.280 nan 0.000 0.505 101 N N -1.419 117.246 118.700 -0.058 0.000 2.092 101 N HA -0.098 4.636 4.740 -0.010 0.000 0.189 101 N C -0.119 175.446 175.510 0.091 0.000 1.040 101 N CA 1.159 54.126 53.050 -0.139 0.000 0.845 101 N CB -0.173 38.041 38.487 -0.456 0.000 1.017 101 N HN 0.096 nan 8.380 nan 0.000 0.426 102 C N 2.924 122.232 119.300 0.014 0.000 2.184 102 C HA 0.429 4.883 4.460 -0.010 0.000 0.328 102 C C -2.216 172.928 174.990 0.257 0.000 1.081 102 C CA -1.697 57.369 59.018 0.079 0.000 1.533 102 C CB -0.004 27.615 27.740 -0.203 0.000 1.905 102 C HN 0.261 nan 8.230 nan 0.000 0.439 103 P HA 0.174 nan 4.420 nan 0.000 0.273 103 P C 0.187 177.623 177.300 0.227 0.000 1.250 103 P CA 0.046 63.261 63.100 0.191 0.000 0.793 103 P CB 0.635 32.397 31.700 0.104 0.000 1.011 104 A N 0.559 123.470 122.820 0.151 0.000 2.648 104 A HA 0.109 4.423 4.320 -0.010 0.000 0.269 104 A C 0.343 177.954 177.584 0.045 0.000 1.392 104 A CA 0.169 52.278 52.037 0.120 0.000 1.019 104 A CB -1.510 17.556 19.000 0.110 0.000 1.009 104 A HN 0.444 nan 8.150 nan 0.000 0.565 105 T N 1.642 116.207 114.554 0.018 0.000 2.867 105 T HA -0.051 4.293 4.350 -0.010 0.000 0.290 105 T C 0.408 175.085 174.700 -0.039 0.000 1.025 105 T CA 0.502 62.587 62.100 -0.026 0.000 1.146 105 T CB 0.172 69.005 68.868 -0.058 0.000 1.024 105 T HN 0.665 nan 8.240 nan 0.000 0.519 106 E N 1.822 122.007 120.200 -0.025 0.000 2.328 106 E HA 0.242 4.587 4.350 -0.010 0.000 0.265 106 E C 1.166 177.757 176.600 -0.016 0.000 1.057 106 E CA 0.526 56.916 56.400 -0.017 0.000 0.916 106 E CB -0.369 29.323 29.700 -0.013 0.000 0.993 106 E HN 0.965 nan 8.360 nan 0.000 0.446 107 G N 4.309 113.114 108.800 0.007 0.000 2.141 107 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.231 107 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.231 107 G C 0.717 175.647 174.900 0.050 0.000 0.984 107 G CA 0.315 45.437 45.100 0.036 0.000 0.660 107 G HN 0.720 nan 8.290 nan 0.000 0.525 108 I N -2.804 117.762 120.570 -0.006 0.000 2.394 108 I HA 0.141 4.305 4.170 -0.010 0.000 0.251 108 I C 2.236 178.376 176.117 0.038 0.000 1.136 108 I CA 1.394 62.658 61.300 -0.061 0.000 1.425 108 I CB -0.487 37.239 38.000 -0.457 0.000 1.079 108 I HN 0.104 nan 8.210 nan 0.000 0.425 109 F N 3.140 123.062 119.950 -0.047 0.000 2.161 109 F HA -0.221 4.299 4.527 -0.010 0.000 0.300 109 F C 1.643 177.456 175.800 0.022 0.000 1.089 109 F CA 2.063 60.050 58.000 -0.022 0.000 1.282 109 F CB -0.403 38.568 39.000 -0.050 0.000 1.010 109 F HN 0.108 nan 8.300 nan 0.000 0.485 110 D N -1.528 118.894 120.400 0.036 0.000 2.183 110 D HA -0.178 4.456 4.640 -0.010 0.000 0.203 110 D C 1.799 178.104 176.300 0.008 0.000 0.969 110 D CA 1.169 55.163 54.000 -0.009 0.000 0.842 110 D CB -0.474 40.385 40.800 0.099 0.000 0.957 110 D HN 0.378 nan 8.370 nan 0.000 0.484 111 Y N 1.476 121.741 120.300 -0.058 0.000 2.200 111 Y HA -0.005 4.539 4.550 -0.011 0.000 0.290 111 Y C 2.176 178.045 175.900 -0.050 0.000 1.137 111 Y CA 1.116 59.206 58.100 -0.016 0.000 1.163 111 Y CB -0.488 38.004 38.460 0.053 0.000 0.988 111 Y HN -0.039 nan 8.280 nan 0.000 0.518 112 A N 0.105 122.864 122.820 -0.101 0.000 1.968 112 A HA 0.043 4.357 4.320 -0.010 0.000 0.217 112 A C 2.395 179.811 177.584 -0.280 0.000 1.169 112 A CA 1.451 53.395 52.037 -0.155 0.000 0.638 112 A CB -1.266 17.800 19.000 0.111 0.000 0.812 112 A HN 0.520 nan 8.150 nan 0.000 0.446 113 A N -0.075 122.527 122.820 -0.363 0.000 1.930 113 A HA 0.233 4.547 4.320 -0.010 0.000 0.217 113 A C 2.457 179.901 177.584 -0.233 0.000 1.175 113 A CA 1.803 53.632 52.037 -0.345 0.000 0.627 113 A CB -0.867 17.859 19.000 -0.458 0.000 0.815 113 A HN 0.934 nan 8.150 nan 0.000 0.443 114 A N 0.030 122.731 122.820 -0.199 0.000 1.898 114 A HA -0.039 4.275 4.320 -0.010 0.000 0.216 114 A C 2.097 179.571 177.584 -0.183 0.000 1.181 114 A CA 1.492 53.446 52.037 -0.138 0.000 0.620 114 A CB -0.545 18.454 19.000 -0.002 0.000 0.819 114 A HN 0.487 nan 8.150 nan 0.000 0.442 115 I N -0.535 119.867 120.570 -0.281 0.000 2.353 115 I HA -0.125 4.039 4.170 -0.010 0.000 0.248 115 I C 2.662 178.593 176.117 -0.311 0.000 1.119 115 I CA 0.961 62.054 61.300 -0.346 0.000 1.417 115 I CB -0.637 36.863 38.000 -0.833 0.000 1.078 115 I HN 0.394 nan 8.210 nan 0.000 0.421 116 G N 0.715 109.357 108.800 -0.264 0.000 2.404 116 G HA2 -0.171 3.784 3.960 -0.010 0.000 0.215 116 G HA3 -0.171 3.784 3.960 -0.010 0.000 0.215 116 G C 1.696 176.513 174.900 -0.137 0.000 1.174 116 G CA 0.777 45.788 45.100 -0.148 0.000 0.780 116 G HN 0.484 nan 8.290 nan 0.000 0.537 117 G N 0.559 109.262 108.800 -0.163 0.000 2.534 117 G HA2 0.197 4.151 3.960 -0.010 0.000 0.217 117 G HA3 0.197 4.151 3.960 -0.010 0.000 0.217 117 G C 1.786 176.556 174.900 -0.217 0.000 1.128 117 G CA 1.210 46.215 45.100 -0.157 0.000 0.784 117 G HN 0.614 nan 8.290 nan 0.000 0.542 118 A N -0.052 122.592 122.820 -0.294 0.000 2.067 118 A HA 0.144 4.458 4.320 -0.010 0.000 0.217 118 A C 2.378 179.806 177.584 -0.259 0.000 1.156 118 A CA 1.978 53.776 52.037 -0.399 0.000 0.683 118 A CB -0.247 18.391 19.000 -0.603 0.000 0.808 118 A HN 0.235 nan 8.150 nan 0.000 0.455 119 T N -0.061 114.380 114.554 -0.189 0.000 3.031 119 T HA 0.068 4.412 4.350 -0.010 0.000 0.254 119 T C 1.724 176.361 174.700 -0.103 0.000 1.060 119 T CA 0.621 62.638 62.100 -0.138 0.000 1.135 119 T CB -0.130 68.673 68.868 -0.109 0.000 0.896 119 T HN 0.255 nan 8.240 nan 0.000 0.472 120 I N 2.044 122.558 120.570 -0.093 0.000 2.226 120 I HA -0.116 4.048 4.170 -0.010 0.000 0.245 120 I C 2.581 178.657 176.117 -0.068 0.000 1.100 120 I CA 1.503 62.767 61.300 -0.059 0.000 1.374 120 I CB -1.719 36.252 38.000 -0.048 0.000 1.057 120 I HN 0.229 nan 8.210 nan 0.000 0.413 121 T N 1.402 115.894 114.554 -0.104 0.000 2.720 121 T HA -0.132 4.212 4.350 -0.010 0.000 0.268 121 T C 2.014 176.659 174.700 -0.091 0.000 1.037 121 T CA 1.638 63.676 62.100 -0.104 0.000 1.144 121 T CB -0.261 68.516 68.868 -0.153 0.000 0.864 121 T HN 0.461 nan 8.240 nan 0.000 0.444 122 A N 1.180 123.934 122.820 -0.111 0.000 1.930 122 A HA 0.276 4.590 4.320 -0.010 0.000 0.217 122 A C 2.620 180.165 177.584 -0.064 0.000 1.175 122 A CA 1.601 53.578 52.037 -0.100 0.000 0.627 122 A CB -0.956 17.962 19.000 -0.136 0.000 0.815 122 A HN 0.493 nan 8.150 nan 0.000 0.443 123 A N -0.850 121.939 122.820 -0.052 0.000 1.902 123 A HA -0.189 4.125 4.320 -0.010 0.000 0.217 123 A C 2.135 179.730 177.584 0.018 0.000 1.181 123 A CA 2.063 54.090 52.037 -0.018 0.000 0.623 123 A CB -0.509 18.486 19.000 -0.008 0.000 0.818 123 A HN 0.507 nan 8.150 nan 0.000 0.443 124 Q N -0.169 119.634 119.800 0.005 0.000 2.096 124 Q HA -0.180 4.155 4.340 -0.010 0.000 0.204 124 Q C 1.992 178.007 176.000 0.026 0.000 0.982 124 Q CA 2.348 58.162 55.803 0.019 0.000 0.850 124 Q CB -1.000 27.737 28.738 -0.002 0.000 0.901 124 Q HN 0.680 nan 8.270 nan 0.000 0.422 125 C N -0.217 119.088 119.300 0.008 0.000 2.422 125 C HA -0.073 4.381 4.460 -0.010 0.000 0.279 125 C C 2.338 177.352 174.990 0.039 0.000 1.305 125 C CA 0.232 59.258 59.018 0.013 0.000 1.757 125 C CB -1.139 26.598 27.740 -0.005 0.000 1.962 125 C HN 0.483 nan 8.230 nan 0.000 0.499 126 L N 1.353 122.607 121.223 0.052 0.000 2.093 126 L HA -0.008 4.326 4.340 -0.010 0.000 0.208 126 L C 1.986 178.979 176.870 0.205 0.000 1.085 126 L CA 1.888 56.788 54.840 0.101 0.000 0.755 126 L CB -1.117 40.978 42.059 0.059 0.000 0.904 126 L HN 0.511 nan 8.230 nan 0.000 0.435 127 I N -4.340 116.348 120.570 0.196 0.000 3.826 127 I HA 0.148 4.312 4.170 -0.010 0.000 0.319 127 I C 0.250 176.402 176.117 0.059 0.000 1.394 127 I CA 0.281 61.680 61.300 0.165 0.000 1.197 127 I CB -0.195 37.897 38.000 0.153 0.000 1.096 127 I HN -0.044 nan 8.210 nan 0.000 0.409 128 D N 1.120 121.554 120.400 0.056 0.000 2.516 128 D HA 0.167 4.802 4.640 -0.010 0.000 0.241 128 D C 1.662 177.978 176.300 0.027 0.000 1.246 128 D CA 0.814 54.831 54.000 0.027 0.000 0.808 128 D CB 1.294 42.106 40.800 0.020 0.000 1.147 128 D HN 0.474 nan 8.370 nan 0.000 0.527 129 G N 2.095 110.922 108.800 0.046 0.000 2.205 129 G HA2 -0.401 3.553 3.960 -0.010 0.000 0.269 129 G HA3 -0.401 3.553 3.960 -0.010 0.000 0.269 129 G C 1.083 176.001 174.900 0.031 0.000 0.977 129 G CA 0.915 46.040 45.100 0.042 0.000 0.652 129 G HN 0.403 nan 8.290 nan 0.000 0.539 130 M N 0.083 119.700 119.600 0.027 0.000 2.539 130 M HA 0.182 4.657 4.480 -0.010 0.000 0.261 130 M C 1.173 177.485 176.300 0.020 0.000 1.069 130 M CA 1.898 57.210 55.300 0.020 0.000 1.081 130 M CB -0.380 32.230 32.600 0.015 0.000 1.412 130 M HN 1.108 nan 8.290 nan 0.000 0.482 131 C N -3.165 116.150 119.300 0.025 0.000 3.176 131 C HA 0.344 4.798 4.460 -0.010 0.000 0.343 131 C C 0.105 175.111 174.990 0.027 0.000 1.332 131 C CA -1.111 57.919 59.018 0.020 0.000 1.200 131 C CB 1.220 28.966 27.740 0.011 0.000 1.440 131 C HN 0.431 nan 8.230 nan 0.000 0.458 132 K N 0.133 120.544 120.400 0.018 0.000 2.402 132 K HA 0.654 4.968 4.320 -0.010 0.000 0.204 132 K C -0.692 175.906 176.600 -0.005 0.000 1.056 132 K CA 0.211 56.511 56.287 0.022 0.000 1.069 132 K CB 0.605 33.121 32.500 0.026 0.000 0.888 132 K HN 0.713 nan 8.250 nan 0.000 0.546 133 V N 1.223 121.125 119.914 -0.020 0.000 2.737 133 V HA 0.534 4.648 4.120 -0.010 0.000 0.298 133 V C -1.438 174.619 176.094 -0.061 0.000 1.163 133 V CA -0.928 61.342 62.300 -0.050 0.000 0.925 133 V CB 1.565 33.355 31.823 -0.055 0.000 1.037 133 V HN 0.165 nan 8.190 nan 0.000 0.433 134 A N 6.172 128.936 122.820 -0.093 0.000 2.342 134 A HA 0.964 5.278 4.320 -0.010 0.000 0.323 134 A C -0.907 176.557 177.584 -0.200 0.000 1.125 134 A CA -0.531 51.440 52.037 -0.110 0.000 0.785 134 A CB 1.059 20.001 19.000 -0.096 0.000 1.221 134 A HN 0.756 nan 8.150 nan 0.000 0.463 135 I N 2.068 122.494 120.570 -0.240 0.000 2.433 135 I HA 0.358 4.522 4.170 -0.010 0.000 0.292 135 I C -0.434 175.399 176.117 -0.473 0.000 1.001 135 I CA -0.604 60.422 61.300 -0.458 0.000 1.119 135 I CB 2.144 39.830 38.000 -0.523 0.000 1.289 135 I HN 0.673 nan 8.210 nan 0.000 0.438 136 N N 5.325 123.711 118.700 -0.522 0.000 2.707 136 N HA 0.218 4.952 4.740 -0.010 0.000 0.249 136 N C -0.058 175.276 175.510 -0.292 0.000 1.299 136 N CA -0.592 52.260 53.050 -0.330 0.000 0.769 136 N CB 0.456 38.816 38.487 -0.213 0.000 1.236 136 N HN 0.575 nan 8.380 nan 0.000 0.524 137 W N 1.314 122.460 121.300 -0.256 0.000 2.421 137 W HA -0.051 4.603 4.660 -0.010 0.000 0.270 137 W C 1.571 177.865 176.519 -0.376 0.000 1.233 137 W CA 0.177 57.239 57.345 -0.471 0.000 1.226 137 W CB 0.333 29.579 29.460 -0.357 0.000 1.121 137 W HN 0.399 nan 8.180 nan 0.000 0.579 138 S N -0.430 115.291 115.700 0.034 0.000 2.603 138 S HA 0.130 4.594 4.470 -0.010 0.000 0.220 138 S C 1.006 175.527 174.600 -0.131 0.000 0.967 138 S CA 0.387 58.572 58.200 -0.025 0.000 0.920 138 S CB -0.316 62.787 63.200 -0.162 0.000 0.773 138 S HN 0.222 nan 8.310 nan 0.000 0.529 139 G N -0.564 108.156 108.800 -0.133 0.000 2.613 139 G HA2 0.522 4.476 3.960 -0.010 0.000 0.303 139 G HA3 0.522 4.476 3.960 -0.010 0.000 0.303 139 G C 0.514 175.378 174.900 -0.060 0.000 1.312 139 G CA -0.202 44.778 45.100 -0.199 0.000 1.036 139 G HN 0.563 nan 8.290 nan 0.000 0.513 140 G N -2.603 106.206 108.800 0.016 0.000 2.145 140 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.145 140 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.145 140 G C -0.106 174.929 174.900 0.226 0.000 1.017 140 G CA -0.221 44.940 45.100 0.101 0.000 0.682 140 G HN 0.471 nan 8.290 nan 0.000 0.504 141 W N 3.001 124.320 121.300 0.032 0.000 1.839 141 W HA 0.392 5.048 4.660 -0.007 0.000 0.489 141 W C 1.571 178.170 176.519 0.133 0.000 0.789 141 W CA -0.108 57.293 57.345 0.094 0.000 1.900 141 W CB -1.345 28.189 29.460 0.124 0.000 1.773 141 W HN 0.660 nan 8.180 nan 0.000 0.251 142 H N -1.636 117.480 119.070 0.076 0.000 2.551 142 H HA 0.023 4.574 4.556 -0.009 0.000 0.266 142 H C 1.064 176.320 175.328 -0.120 0.000 0.977 142 H CA 0.542 56.562 56.048 -0.046 0.000 1.163 142 H CB 0.222 29.977 29.762 -0.012 0.000 1.381 142 H HN 0.229 nan 8.280 nan 0.000 0.581 143 H N 1.134 120.318 119.070 0.191 0.000 2.551 143 H HA 0.332 4.883 4.556 -0.008 0.000 0.266 143 H C 0.896 176.246 175.328 0.036 0.000 0.964 143 H CA 0.424 56.477 56.048 0.009 0.000 1.180 143 H CB 0.116 29.898 29.762 0.033 0.000 1.408 143 H HN 0.463 nan 8.280 nan 0.000 0.563 144 A N 2.385 125.334 122.820 0.215 0.000 2.450 144 A HA 0.228 4.542 4.320 -0.010 0.000 0.255 144 A C 0.517 178.268 177.584 0.280 0.000 1.096 144 A CA -0.353 51.822 52.037 0.230 0.000 0.778 144 A CB 0.630 19.834 19.000 0.339 0.000 1.031 144 A HN 0.008 nan 8.150 nan 0.000 0.494 145 K N 1.469 121.948 120.400 0.133 0.000 2.090 145 K HA 0.150 4.464 4.320 -0.010 0.000 0.250 145 K C 1.258 177.752 176.600 -0.178 0.000 1.004 145 K CA -0.340 55.972 56.287 0.041 0.000 0.919 145 K CB 0.988 33.451 32.500 -0.061 0.000 1.045 145 K HN 0.813 nan 8.250 nan 0.000 0.471 146 K N 0.141 120.192 120.400 -0.581 0.000 2.281 146 K HA -0.167 4.147 4.320 -0.010 0.000 0.203 146 K C 0.101 176.409 176.600 -0.486 0.000 1.046 146 K CA 2.058 57.705 56.287 -1.067 0.000 0.938 146 K CB 0.011 31.895 32.500 -1.028 0.000 0.737 146 K HN 0.555 nan 8.250 nan 0.000 0.458 147 D N -0.454 119.685 120.400 -0.435 0.000 2.785 147 D HA 0.156 4.790 4.640 -0.010 0.000 0.324 147 D C -1.042 174.958 176.300 -0.500 0.000 1.523 147 D CA -0.456 53.264 54.000 -0.466 0.000 0.789 147 D CB 0.088 40.819 40.800 -0.114 0.000 1.171 147 D HN 0.397 nan 8.370 nan 0.000 0.447 148 E N 0.070 119.868 120.200 -0.670 0.000 2.347 148 E HA 0.598 4.942 4.350 -0.010 0.000 0.285 148 E C -1.565 174.884 176.600 -0.251 0.000 0.925 148 E CA -0.817 55.393 56.400 -0.316 0.000 0.779 148 E CB 1.964 31.599 29.700 -0.108 0.000 1.233 148 E HN 0.157 nan 8.360 nan 0.000 0.414 149 A N 2.446 125.239 122.820 -0.045 0.000 2.293 149 A HA 0.769 5.083 4.320 -0.010 0.000 0.302 149 A C -0.482 177.064 177.584 -0.064 0.000 1.119 149 A CA -0.199 51.837 52.037 -0.002 0.000 0.823 149 A CB 1.619 20.673 19.000 0.091 0.000 1.097 149 A HN 0.378 nan 8.150 nan 0.000 0.491 150 S N -0.340 115.289 115.700 -0.118 0.000 2.543 150 S HA 0.523 4.987 4.470 -0.010 0.000 0.274 150 S C 0.255 174.730 174.600 -0.209 0.000 1.149 150 S CA 0.523 58.660 58.200 -0.106 0.000 0.866 150 S CB 0.923 64.133 63.200 0.017 0.000 1.111 150 S HN 2.629 nan 8.310 nan 0.000 0.457 151 G N 2.449 110.961 108.800 -0.480 0.000 2.390 151 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.299 151 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.299 151 G C 0.383 174.814 174.900 -0.782 0.000 1.002 151 G CA 0.734 45.229 45.100 -1.009 0.000 0.979 151 G HN 1.518 nan 8.290 nan 0.000 0.513 152 F N -4.230 115.451 119.950 -0.448 0.000 2.884 152 F HA -0.222 4.300 4.527 -0.010 0.000 0.294 152 F C 1.147 176.428 175.800 -0.864 0.000 0.723 152 F CA -0.369 57.315 58.000 -0.527 0.000 1.294 152 F CB -2.273 36.527 39.000 -0.333 0.000 1.551 152 F HN 0.518 nan 8.300 nan 0.000 0.363 153 C N 0.513 119.404 119.300 -0.682 0.000 2.298 153 C HA 0.582 5.036 4.460 -0.010 0.000 0.323 153 C C 1.480 176.152 174.990 -0.530 0.000 1.284 153 C CA -0.468 58.110 59.018 -0.733 0.000 1.577 153 C CB 0.058 27.672 27.740 -0.209 0.000 2.249 153 C HN 0.378 nan 8.230 nan 0.000 0.497 154 Y N 1.246 121.540 120.300 -0.010 0.000 2.503 154 Y HA 0.408 4.952 4.550 -0.010 0.000 0.277 154 Y C 0.591 176.683 175.900 0.320 0.000 1.102 154 Y CA 0.047 58.296 58.100 0.249 0.000 1.261 154 Y CB 0.119 38.741 38.460 0.269 0.000 1.096 154 Y HN 0.448 nan 8.280 nan 0.000 0.546 155 L N 0.090 121.654 121.223 0.568 0.000 2.388 155 L HA 0.380 4.714 4.340 -0.010 0.000 0.264 155 L C -0.703 176.539 176.870 0.620 0.000 0.998 155 L CA -0.637 54.468 54.840 0.441 0.000 0.817 155 L CB 1.700 43.950 42.059 0.318 0.000 1.338 155 L HN -0.103 nan 8.230 nan 0.000 0.414 156 N N 2.025 121.163 118.700 0.731 0.000 3.105 156 N HA 0.049 4.783 4.740 -0.010 0.000 0.256 156 N C 0.409 176.051 175.510 0.220 0.000 1.174 156 N CA -0.068 53.229 53.050 0.412 0.000 1.030 156 N CB 0.467 39.088 38.487 0.224 0.000 1.305 156 N HN 0.716 nan 8.380 nan 0.000 0.509 157 D N 1.130 121.647 120.400 0.196 0.000 2.182 157 D HA -0.206 4.428 4.640 -0.010 0.000 0.201 157 D C 1.311 177.616 176.300 0.008 0.000 0.986 157 D CA 0.782 54.815 54.000 0.055 0.000 0.847 157 D CB -0.023 40.745 40.800 -0.053 0.000 0.942 157 D HN 0.344 nan 8.370 nan 0.000 0.467 158 A N 1.094 123.926 122.820 0.020 0.000 1.877 158 A HA -0.089 4.225 4.320 -0.010 0.000 0.216 158 A C 2.700 180.221 177.584 -0.105 0.000 1.186 158 A CA 1.778 53.797 52.037 -0.030 0.000 0.620 158 A CB -0.877 18.105 19.000 -0.030 0.000 0.822 158 A HN 0.205 nan 8.150 nan 0.000 0.443 159 V N 0.244 120.049 119.914 -0.182 0.000 2.358 159 V HA -0.230 3.884 4.120 -0.010 0.000 0.246 159 V C 2.541 178.557 176.094 -0.130 0.000 1.047 159 V CA 1.801 63.954 62.300 -0.245 0.000 1.035 159 V CB -0.760 30.521 31.823 -0.902 0.000 0.658 159 V HN 0.560 nan 8.190 nan 0.000 0.452 160 L N 0.390 121.559 121.223 -0.091 0.000 2.083 160 L HA -0.099 4.236 4.340 -0.010 0.000 0.209 160 L C 2.593 179.469 176.870 0.010 0.000 1.083 160 L CA 1.717 56.561 54.840 0.006 0.000 0.752 160 L CB -1.118 40.975 42.059 0.057 0.000 0.899 160 L HN 0.483 nan 8.230 nan 0.000 0.433 161 G N 0.233 109.026 108.800 -0.012 0.000 2.394 161 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.215 161 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.215 161 G C 1.591 176.490 174.900 -0.002 0.000 1.165 161 G CA 0.379 45.471 45.100 -0.014 0.000 0.784 161 G HN 0.270 nan 8.290 nan 0.000 0.535 162 I N 0.370 120.937 120.570 -0.005 0.000 2.315 162 I HA -0.053 4.112 4.170 -0.010 0.000 0.248 162 I C 2.552 178.701 176.117 0.053 0.000 1.117 162 I CA 0.539 61.827 61.300 -0.019 0.000 1.404 162 I CB -0.161 37.760 38.000 -0.132 0.000 1.071 162 I HN 0.099 nan 8.210 nan 0.000 0.419 163 L N 0.417 121.707 121.223 0.112 0.000 2.201 163 L HA -0.174 4.160 4.340 -0.010 0.000 0.212 163 L C 2.679 179.607 176.870 0.096 0.000 1.105 163 L CA 0.832 55.752 54.840 0.133 0.000 0.775 163 L CB -0.433 41.699 42.059 0.122 0.000 0.913 163 L HN 0.231 nan 8.230 nan 0.000 0.440 164 R N 0.851 121.394 120.500 0.072 0.000 2.093 164 R HA -0.047 4.287 4.340 -0.010 0.000 0.224 164 R C 2.012 178.370 176.300 0.096 0.000 1.101 164 R CA 1.328 57.468 56.100 0.068 0.000 0.979 164 R CB -0.597 29.729 30.300 0.043 0.000 0.877 164 R HN 0.237 nan 8.270 nan 0.000 0.441 165 L N 0.463 121.748 121.223 0.102 0.000 2.275 165 L HA -0.034 4.301 4.340 -0.010 0.000 0.215 165 L C 2.001 179.025 176.870 0.258 0.000 1.119 165 L CA 0.708 55.659 54.840 0.185 0.000 0.790 165 L CB -0.316 41.780 42.059 0.061 0.000 0.919 165 L HN 0.107 nan 8.230 nan 0.000 0.443 166 R N 0.274 120.870 120.500 0.161 0.000 2.280 166 R HA -0.044 4.290 4.340 -0.010 0.000 0.207 166 R C 2.086 178.453 176.300 0.112 0.000 1.043 166 R CA 0.564 56.752 56.100 0.146 0.000 1.006 166 R CB -0.281 30.093 30.300 0.123 0.000 0.885 166 R HN 0.435 nan 8.270 nan 0.000 0.467 167 R N -0.004 120.557 120.500 0.101 0.000 2.115 167 R HA -0.087 4.247 4.340 -0.010 0.000 0.230 167 R C 1.926 178.233 176.300 0.011 0.000 1.111 167 R CA 1.290 57.422 56.100 0.053 0.000 0.976 167 R CB 0.064 30.393 30.300 0.048 0.000 0.870 167 R HN 0.049 nan 8.270 nan 0.000 0.445 168 K N -0.958 119.444 120.400 0.003 0.000 2.464 168 K HA 0.140 4.454 4.320 -0.010 0.000 0.206 168 K C -0.616 175.770 176.600 -0.357 0.000 1.186 168 K CA -0.091 56.078 56.287 -0.196 0.000 0.990 168 K CB 0.669 32.987 32.500 -0.304 0.000 1.003 168 K HN -0.147 nan 8.250 nan 0.000 0.562 169 F N 1.353 121.312 119.950 0.014 0.000 2.443 169 F HA 0.331 4.853 4.527 -0.010 0.000 0.335 169 F C 1.094 176.901 175.800 0.013 0.000 1.104 169 F CA -0.830 57.178 58.000 0.014 0.000 1.013 169 F CB 1.829 40.844 39.000 0.025 0.000 1.136 169 F HN -0.122 nan 8.300 nan 0.000 0.470 170 E N 1.392 121.687 120.200 0.158 0.000 2.140 170 E HA 0.092 4.436 4.350 -0.010 0.000 0.191 170 E C 0.270 176.922 176.600 0.085 0.000 0.973 170 E CA 0.698 57.147 56.400 0.082 0.000 0.829 170 E CB 0.240 29.949 29.700 0.015 0.000 0.781 170 E HN 0.497 nan 8.360 nan 0.000 0.466 171 R N 0.708 121.260 120.500 0.086 0.000 2.388 171 R HA 0.497 4.831 4.340 -0.010 0.000 0.314 171 R C -0.451 175.996 176.300 0.244 0.000 0.959 171 R CA -0.241 55.902 56.100 0.072 0.000 0.851 171 R CB 1.398 31.460 30.300 -0.397 0.000 1.168 171 R HN -0.056 nan 8.270 nan 0.000 0.472 172 I N 4.172 124.931 120.570 0.315 0.000 2.404 172 I HA 0.312 4.476 4.170 -0.010 0.000 0.293 172 I C -0.682 175.548 176.117 0.189 0.000 0.992 172 I CA -1.162 60.242 61.300 0.173 0.000 1.149 172 I CB 1.839 39.844 38.000 0.007 0.000 1.315 172 I HN 0.286 nan 8.210 nan 0.000 0.446 173 L N 7.535 128.854 121.223 0.161 0.000 2.307 173 L HA 0.446 4.781 4.340 -0.010 0.000 0.284 173 L C -1.351 175.583 176.870 0.106 0.000 1.023 173 L CA -0.319 54.573 54.840 0.087 0.000 0.810 173 L CB 1.188 43.355 42.059 0.179 0.000 1.231 173 L HN 0.465 nan 8.230 nan 0.000 0.423 174 Y N 5.289 125.558 120.300 -0.052 0.000 2.328 174 Y HA 0.679 5.223 4.550 -0.010 0.000 0.333 174 Y C -1.343 174.585 175.900 0.047 0.000 0.958 174 Y CA -0.898 57.191 58.100 -0.017 0.000 1.167 174 Y CB 1.430 39.853 38.460 -0.061 0.000 1.151 174 Y HN 0.377 nan 8.280 nan 0.000 0.470 175 V N 6.344 125.998 119.914 -0.432 0.000 2.384 175 V HA 0.246 4.360 4.120 -0.010 0.000 0.287 175 V C -0.666 175.136 176.094 -0.487 0.000 1.020 175 V CA -0.840 61.271 62.300 -0.316 0.000 0.850 175 V CB 1.480 33.265 31.823 -0.063 0.000 0.987 175 V HN 0.717 nan 8.190 nan 0.000 0.436 176 D N 4.780 124.985 120.400 -0.327 0.000 2.454 176 D HA 0.334 4.968 4.640 -0.010 0.000 0.225 176 D C 0.336 176.730 176.300 0.156 0.000 1.081 176 D CA -0.226 53.717 54.000 -0.096 0.000 0.864 176 D CB 1.538 42.414 40.800 0.128 0.000 1.040 176 D HN 0.483 nan 8.370 nan 0.000 0.517 177 L N 2.698 124.028 121.223 0.177 0.000 2.728 177 L HA 0.178 4.513 4.340 -0.010 0.000 0.235 177 L C 1.085 178.153 176.870 0.330 0.000 1.197 177 L CA -0.189 54.830 54.840 0.297 0.000 0.992 177 L CB 0.073 42.301 42.059 0.281 0.000 1.263 177 L HN 0.277 nan 8.230 nan 0.000 0.484 178 D N 0.496 121.096 120.400 0.334 0.000 2.344 178 D HA -0.006 4.628 4.640 -0.010 0.000 0.244 178 D C 0.937 177.458 176.300 0.368 0.000 1.134 178 D CA -0.289 53.924 54.000 0.355 0.000 0.930 178 D CB 2.168 43.210 40.800 0.404 0.000 1.175 178 D HN -0.010 nan 8.370 nan 0.000 0.437 179 L N 2.951 124.322 121.223 0.246 0.000 2.353 179 L HA -0.093 4.242 4.340 -0.010 0.000 0.220 179 L C 0.089 176.977 176.870 0.030 0.000 1.133 179 L CA 1.643 56.437 54.840 -0.075 0.000 0.798 179 L CB -0.414 41.514 42.059 -0.219 0.000 0.922 179 L HN 0.359 nan 8.230 nan 0.000 0.445 180 H N -1.774 117.583 119.070 0.478 0.000 2.567 180 H HA 0.307 4.857 4.556 -0.010 0.000 0.345 180 H C -0.515 175.079 175.328 0.443 0.000 1.169 180 H CA -0.664 55.700 56.048 0.526 0.000 1.227 180 H CB 0.550 30.661 29.762 0.582 0.000 1.607 180 H HN 0.094 nan 8.280 nan 0.000 0.534 181 H N 1.187 120.373 119.070 0.194 0.000 2.899 181 H HA 0.074 4.624 4.556 -0.010 0.000 0.303 181 H C 0.406 175.654 175.328 -0.134 0.000 1.042 181 H CA -0.484 55.406 56.048 -0.265 0.000 1.479 181 H CB 0.405 29.768 29.762 -0.665 0.000 1.493 181 H HN 0.958 nan 8.280 nan 0.000 0.534 182 G N 5.190 113.856 108.800 -0.223 0.000 3.090 182 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.259 182 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.259 182 G C 0.977 175.572 174.900 -0.509 0.000 0.797 182 G CA -0.026 44.868 45.100 -0.343 0.000 2.032 182 G HN 0.849 nan 8.290 nan 0.000 0.614 183 D N 1.267 121.201 120.400 -0.778 0.000 2.123 183 D HA -0.156 4.478 4.640 -0.010 0.000 0.196 183 D C 2.273 178.459 176.300 -0.191 0.000 0.992 183 D CA 1.293 54.955 54.000 -0.563 0.000 0.833 183 D CB -0.894 39.670 40.800 -0.394 0.000 0.954 183 D HN 0.278 nan 8.370 nan 0.000 0.455 184 G N 0.647 109.384 108.800 -0.106 0.000 2.469 184 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.219 184 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.219 184 G C 1.863 176.735 174.900 -0.047 0.000 1.150 184 G CA 1.651 46.748 45.100 -0.006 0.000 0.763 184 G HN 0.352 nan 8.290 nan 0.000 0.561 185 V N 0.472 120.332 119.914 -0.091 0.000 2.591 185 V HA -0.058 4.056 4.120 -0.010 0.000 0.249 185 V C 2.461 178.583 176.094 0.046 0.000 1.053 185 V CA 1.919 64.147 62.300 -0.120 0.000 1.068 185 V CB -0.161 31.447 31.823 -0.358 0.000 0.689 185 V HN 0.587 nan 8.190 nan 0.000 0.462 186 E N 0.668 120.896 120.200 0.047 0.000 2.051 186 E HA -0.276 4.068 4.350 -0.010 0.000 0.192 186 E C 1.796 178.452 176.600 0.093 0.000 0.991 186 E CA 1.762 58.235 56.400 0.122 0.000 0.799 186 E CB -0.095 29.682 29.700 0.129 0.000 0.748 186 E HN 0.577 nan 8.360 nan 0.000 0.449 187 D N 0.405 120.828 120.400 0.039 0.000 2.149 187 D HA -0.154 4.480 4.640 -0.010 0.000 0.198 187 D C 1.810 178.127 176.300 0.028 0.000 0.990 187 D CA 1.405 55.435 54.000 0.050 0.000 0.839 187 D CB -0.404 40.424 40.800 0.047 0.000 0.948 187 D HN 0.339 nan 8.370 nan 0.000 0.460 188 A N -0.220 122.542 122.820 -0.098 0.000 1.933 188 A HA -0.122 4.192 4.320 -0.010 0.000 0.218 188 A C 1.306 178.545 177.584 -0.575 0.000 1.175 188 A CA 1.025 52.840 52.037 -0.370 0.000 0.628 188 A CB -0.541 17.932 19.000 -0.879 0.000 0.814 188 A HN 0.272 nan 8.150 nan 0.000 0.444 189 F N -0.515 119.459 119.950 0.041 0.000 2.735 189 F HA 0.151 4.672 4.527 -0.009 0.000 0.304 189 F C 1.962 177.798 175.800 0.060 0.000 1.119 189 F CA 0.312 58.344 58.000 0.053 0.000 1.280 189 F CB 0.128 39.135 39.000 0.012 0.000 0.994 189 F HN 0.202 nan 8.300 nan 0.000 0.520 190 S N -0.678 115.119 115.700 0.162 0.000 2.447 190 S HA -0.130 4.334 4.470 -0.010 0.000 0.233 190 S C 1.277 175.797 174.600 -0.133 0.000 1.006 190 S CA 0.984 59.190 58.200 0.011 0.000 0.957 190 S CB -0.664 62.487 63.200 -0.082 0.000 0.773 190 S HN 0.343 nan 8.310 nan 0.000 0.507 191 F N 1.712 121.696 119.950 0.057 0.000 2.693 191 F HA 0.408 4.929 4.527 -0.011 0.000 0.303 191 F C 1.125 176.944 175.800 0.031 0.000 1.097 191 F CA -0.107 57.913 58.000 0.033 0.000 1.330 191 F CB 0.648 39.656 39.000 0.014 0.000 1.067 191 F HN 0.197 nan 8.300 nan 0.000 0.565 192 T N -1.491 113.167 114.554 0.174 0.000 2.907 192 T HA 0.345 4.690 4.350 -0.010 0.000 0.292 192 T C 0.767 175.452 174.700 -0.025 0.000 1.043 192 T CA -0.235 61.926 62.100 0.102 0.000 1.003 192 T CB 1.435 70.417 68.868 0.190 0.000 1.084 192 T HN 0.007 nan 8.240 nan 0.000 0.483 193 S N 2.532 118.104 115.700 -0.212 0.000 2.539 193 S HA 0.256 4.720 4.470 -0.010 0.000 0.221 193 S C 1.442 176.017 174.600 -0.041 0.000 0.987 193 S CA -0.497 57.340 58.200 -0.605 0.000 0.929 193 S CB 0.055 62.506 63.200 -1.248 0.000 0.832 193 S HN 0.597 nan 8.310 nan 0.000 0.492 194 K N 1.241 121.678 120.400 0.061 0.000 2.288 194 K HA 0.204 4.518 4.320 -0.010 0.000 0.201 194 K C -0.093 176.647 176.600 0.234 0.000 1.048 194 K CA 0.491 56.870 56.287 0.153 0.000 0.956 194 K CB 0.134 32.699 32.500 0.109 0.000 0.746 194 K HN 0.314 nan 8.250 nan 0.000 0.461 195 V N 1.836 121.824 119.914 0.125 0.000 2.525 195 V HA 0.309 4.423 4.120 -0.010 0.000 0.299 195 V C -0.632 175.391 176.094 -0.118 0.000 1.034 195 V CA -0.703 61.545 62.300 -0.087 0.000 0.863 195 V CB 1.824 33.251 31.823 -0.659 0.000 0.999 195 V HN 0.098 nan 8.190 nan 0.000 0.423 196 M N 5.260 124.664 119.600 -0.326 0.000 2.205 196 M HA 0.597 5.071 4.480 -0.010 0.000 0.344 196 M C -0.023 176.175 176.300 -0.170 0.000 1.085 196 M CA -0.142 54.933 55.300 -0.375 0.000 1.001 196 M CB 1.598 33.597 32.600 -1.001 0.000 1.626 196 M HN 0.819 nan 8.290 nan 0.000 0.442 197 T N 2.524 117.077 114.554 -0.002 0.000 2.795 197 T HA 0.682 5.026 4.350 -0.010 0.000 0.282 197 T C -0.628 174.145 174.700 0.121 0.000 0.980 197 T CA -0.756 61.440 62.100 0.160 0.000 1.012 197 T CB 1.162 70.201 68.868 0.285 0.000 0.936 197 T HN 0.464 nan 8.240 nan 0.000 0.457 198 V N 2.848 122.831 119.914 0.114 0.000 2.540 198 V HA 0.746 4.860 4.120 -0.010 0.000 0.302 198 V C -0.072 176.098 176.094 0.126 0.000 1.035 198 V CA -0.765 61.584 62.300 0.082 0.000 0.873 198 V CB 1.816 33.663 31.823 0.039 0.000 0.992 198 V HN 1.068 nan 8.190 nan 0.000 0.428 199 S N 4.634 120.456 115.700 0.203 0.000 2.672 199 S HA 0.709 5.173 4.470 -0.010 0.000 0.291 199 S C -1.268 173.521 174.600 0.314 0.000 1.145 199 S CA -0.440 57.967 58.200 0.345 0.000 1.013 199 S CB 0.955 64.499 63.200 0.573 0.000 1.017 199 S HN 0.488 nan 8.310 nan 0.000 0.487 200 L N 8.104 129.479 121.223 0.252 0.000 2.321 200 L HA 0.505 4.839 4.340 -0.010 0.000 0.272 200 L C 0.333 177.397 176.870 0.323 0.000 1.050 200 L CA -0.207 54.700 54.840 0.110 0.000 0.893 200 L CB 0.353 42.432 42.059 0.033 0.000 1.272 200 L HN 0.697 nan 8.230 nan 0.000 0.435 201 H N 0.957 120.230 119.070 0.338 0.000 2.834 201 H HA 0.481 5.031 4.556 -0.009 0.000 0.369 201 H C -0.790 174.788 175.328 0.418 0.000 1.174 201 H CA -1.288 54.993 56.048 0.388 0.000 1.165 201 H CB 1.707 31.692 29.762 0.372 0.000 1.820 201 H HN 0.315 nan 8.280 nan 0.000 0.558 202 K N 1.347 121.980 120.400 0.388 0.000 2.339 202 K HA 0.238 4.552 4.320 -0.010 0.000 0.286 202 K C -1.612 175.153 176.600 0.274 0.000 1.050 202 K CA -0.362 56.065 56.287 0.233 0.000 0.956 202 K CB 0.336 32.648 32.500 -0.312 0.000 0.990 202 K HN 0.422 nan 8.250 nan 0.000 0.475 203 F N 3.614 123.633 119.950 0.115 0.000 2.449 203 F HA 0.433 4.954 4.527 -0.010 0.000 0.342 203 F C -1.011 174.822 175.800 0.055 0.000 1.127 203 F CA -0.138 57.951 58.000 0.149 0.000 0.975 203 F CB 1.791 40.871 39.000 0.134 0.000 1.146 203 F HN 0.600 nan 8.300 nan 0.000 0.444 204 S N 6.564 122.003 115.700 -0.435 0.000 2.570 204 S HA 0.447 4.911 4.470 -0.010 0.000 0.286 204 S C -3.102 171.326 174.600 -0.286 0.000 1.143 204 S CA -1.081 56.965 58.200 -0.257 0.000 0.921 204 S CB 1.379 64.503 63.200 -0.127 0.000 1.108 204 S HN 0.375 nan 8.310 nan 0.000 0.456 205 P HA 0.308 nan 4.420 nan 0.000 0.260 205 P C 0.836 178.112 177.300 -0.040 0.000 1.185 205 P CA 1.596 64.615 63.100 -0.134 0.000 0.763 205 P CB 0.272 31.938 31.700 -0.057 0.000 0.776 206 G N 2.185 110.967 108.800 -0.030 0.000 2.176 206 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.232 206 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.232 206 G C -0.244 174.709 174.900 0.088 0.000 0.986 206 G CA -0.611 44.502 45.100 0.022 0.000 0.643 206 G HN 0.511 nan 8.290 nan 0.000 0.522 207 F N 1.187 121.094 119.950 -0.073 0.000 2.436 207 F HA 0.746 5.267 4.527 -0.009 0.000 0.340 207 F C 0.300 176.107 175.800 0.012 0.000 1.113 207 F CA -2.104 55.891 58.000 -0.009 0.000 1.022 207 F CB 0.758 39.734 39.000 -0.039 0.000 1.128 207 F HN 0.080 nan 8.300 nan 0.000 0.466 208 F N 8.610 128.201 119.950 -0.599 0.000 2.607 208 F HA 0.238 4.757 4.527 -0.013 0.000 0.374 208 F C -1.535 174.191 175.800 -0.123 0.000 1.104 208 F CA -1.463 56.306 58.000 -0.384 0.000 1.296 208 F CB 0.800 39.503 39.000 -0.495 0.000 1.085 208 F HN 0.361 nan 8.300 nan 0.000 0.584 209 P HA 0.211 nan 4.420 nan 0.000 0.266 209 P C 0.562 177.542 177.300 -0.532 0.000 1.381 209 P CA 0.848 63.098 63.100 -1.418 0.000 0.940 209 P CB 0.517 31.288 31.700 -1.547 0.000 1.435 210 G N 0.295 108.940 108.800 -0.259 0.000 2.179 210 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.260 210 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.260 210 G C 0.326 175.219 174.900 -0.011 0.000 0.977 210 G CA 0.631 45.632 45.100 -0.164 0.000 0.641 210 G HN 0.597 nan 8.290 nan 0.000 0.533 211 T N -3.328 111.293 114.554 0.111 0.000 2.841 211 T HA 0.758 5.102 4.350 -0.010 0.000 0.276 211 T C 1.216 176.025 174.700 0.182 0.000 1.003 211 T CA 0.249 62.497 62.100 0.246 0.000 0.995 211 T CB 1.832 70.832 68.868 0.221 0.000 1.260 211 T HN 2.061 nan 8.240 nan 0.000 0.581 212 G N 0.658 109.323 108.800 -0.225 0.000 2.255 212 G HA2 -0.102 3.852 3.960 -0.010 0.000 0.239 212 G HA3 -0.102 3.852 3.960 -0.010 0.000 0.239 212 G C -0.420 174.285 174.900 -0.325 0.000 1.083 212 G CA -0.035 44.657 45.100 -0.679 0.000 0.826 212 G HN 1.003 nan 8.290 nan 0.000 0.493 213 D N -0.921 119.147 120.400 -0.555 0.000 2.348 213 D HA 0.421 5.055 4.640 -0.010 0.000 0.249 213 D C 1.604 177.611 176.300 -0.488 0.000 1.110 213 D CA 0.015 53.455 54.000 -0.934 0.000 0.967 213 D CB 1.654 41.930 40.800 -0.874 0.000 1.139 213 D HN 0.263 nan 8.370 nan 0.000 0.466 214 V N 2.010 121.649 119.914 -0.460 0.000 2.568 214 V HA -0.215 3.899 4.120 -0.010 0.000 0.253 214 V C 1.987 177.753 176.094 -0.546 0.000 1.072 214 V CA 2.850 64.882 62.300 -0.446 0.000 1.084 214 V CB -0.559 31.001 31.823 -0.438 0.000 0.676 214 V HN 0.664 nan 8.190 nan 0.000 0.469 215 S N -1.218 114.253 115.700 -0.381 0.000 2.515 215 S HA -0.074 4.391 4.470 -0.010 0.000 0.231 215 S C 0.977 175.465 174.600 -0.186 0.000 0.987 215 S CA 0.486 58.553 58.200 -0.223 0.000 0.936 215 S CB -0.395 62.805 63.200 -0.000 0.000 0.766 215 S HN 0.689 nan 8.310 nan 0.000 0.528 216 D N 2.188 122.461 120.400 -0.212 0.000 2.338 216 D HA 0.223 4.857 4.640 -0.010 0.000 0.255 216 D C 0.757 176.960 176.300 -0.162 0.000 1.237 216 D CA 0.092 53.997 54.000 -0.157 0.000 0.883 216 D CB 1.494 42.206 40.800 -0.147 0.000 1.087 216 D HN 0.268 nan 8.370 nan 0.000 0.485 217 V N 1.076 120.888 119.914 -0.171 0.000 3.382 217 V HA 0.559 4.673 4.120 -0.010 0.000 0.296 217 V C 0.650 176.641 176.094 -0.172 0.000 1.529 217 V CA 0.429 62.622 62.300 -0.178 0.000 1.048 217 V CB 0.057 31.721 31.823 -0.265 0.000 0.878 217 V HN 0.699 nan 8.190 nan 0.000 0.442 218 G N 0.767 109.460 108.800 -0.179 0.000 2.497 218 G HA2 0.239 4.193 3.960 -0.010 0.000 0.686 218 G HA3 0.239 4.193 3.960 -0.010 0.000 0.686 218 G C -1.622 173.084 174.900 -0.323 0.000 1.288 218 G CA -0.373 44.604 45.100 -0.205 0.000 0.899 218 G HN 0.412 nan 8.290 nan 0.000 0.608 219 L N 0.630 121.546 121.223 -0.511 0.000 2.327 219 L HA 0.888 5.222 4.340 -0.010 0.000 0.258 219 L C 1.659 178.242 176.870 -0.478 0.000 1.024 219 L CA 0.811 55.285 54.840 -0.610 0.000 0.825 219 L CB 0.529 41.975 42.059 -1.021 0.000 1.386 219 L HN 2.583 nan 8.230 nan 0.000 0.417 220 G N 2.015 110.725 108.800 -0.150 0.000 2.634 220 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.309 220 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.309 220 G C 0.691 175.625 174.900 0.057 0.000 1.265 220 G CA 0.499 45.654 45.100 0.091 0.000 0.998 220 G HN 0.642 nan 8.290 nan 0.000 0.551 221 K N 1.687 122.152 120.400 0.107 0.000 2.519 221 K HA 0.037 4.351 4.320 -0.010 0.000 0.196 221 K C 1.971 178.567 176.600 -0.007 0.000 1.041 221 K CA 1.354 57.674 56.287 0.054 0.000 0.954 221 K CB -0.600 31.931 32.500 0.051 0.000 0.774 221 K HN 0.884 nan 8.250 nan 0.000 0.480 222 G N 1.181 109.979 108.800 -0.003 0.000 3.575 222 G HA2 0.015 3.969 3.960 -0.010 0.000 0.273 222 G HA3 0.015 3.969 3.960 -0.010 0.000 0.273 222 G C 0.120 175.081 174.900 0.102 0.000 1.053 222 G CA -0.553 44.549 45.100 0.004 0.000 0.803 222 G HN 0.150 nan 8.290 nan 0.000 0.528 223 R N -0.067 120.467 120.500 0.056 0.000 2.522 223 R HA 0.207 4.541 4.340 -0.010 0.000 0.284 223 R C 0.106 176.452 176.300 0.078 0.000 1.032 223 R CA 0.068 56.105 56.100 -0.105 0.000 1.049 223 R CB -0.029 30.155 30.300 -0.194 0.000 0.956 223 R HN 0.345 nan 8.270 nan 0.000 0.422 224 Y N 1.226 121.567 120.300 0.069 0.000 4.884 224 Y HA -0.305 4.240 4.550 -0.009 0.000 0.276 224 Y C -0.341 175.501 175.900 -0.097 0.000 0.915 224 Y CA 0.974 59.069 58.100 -0.008 0.000 1.768 224 Y CB -2.080 36.372 38.460 -0.015 0.000 1.172 224 Y HN 0.694 nan 8.280 nan 0.000 0.470 225 Y N 0.116 120.458 120.300 0.071 0.000 2.718 225 Y HA 0.577 5.121 4.550 -0.010 0.000 0.322 225 Y C 0.385 176.268 175.900 -0.029 0.000 1.122 225 Y CA 0.118 58.231 58.100 0.021 0.000 1.348 225 Y CB 0.760 39.249 38.460 0.048 0.000 1.174 225 Y HN -0.046 nan 8.280 nan 0.000 0.523 226 S N 0.104 115.837 115.700 0.055 0.000 2.668 226 S HA 0.555 5.019 4.470 -0.010 0.000 0.277 226 S C -1.022 173.578 174.600 -0.000 0.000 1.170 226 S CA -0.663 57.560 58.200 0.039 0.000 0.994 226 S CB 1.461 64.681 63.200 0.034 0.000 1.051 226 S HN -0.114 nan 8.310 nan 0.000 0.484 227 V N 4.577 124.496 119.914 0.009 0.000 2.495 227 V HA 0.591 4.705 4.120 -0.010 0.000 0.298 227 V C -0.639 175.463 176.094 0.013 0.000 1.031 227 V CA -0.821 61.467 62.300 -0.020 0.000 0.871 227 V CB 1.845 33.651 31.823 -0.028 0.000 0.988 227 V HN 0.778 nan 8.190 nan 0.000 0.432 228 N N 2.966 121.637 118.700 -0.047 0.000 2.352 228 N HA 0.489 5.224 4.740 -0.010 0.000 0.291 228 N C -1.096 174.325 175.510 -0.147 0.000 1.040 228 N CA -0.340 52.706 53.050 -0.008 0.000 0.864 228 N CB 2.552 41.016 38.487 -0.038 0.000 1.440 228 N HN 0.361 nan 8.380 nan 0.000 0.483 229 V N 3.665 123.452 119.914 -0.211 0.000 2.257 229 V HA 0.297 4.411 4.120 -0.010 0.000 0.269 229 V C -2.082 173.756 176.094 -0.426 0.000 1.040 229 V CA -1.532 60.596 62.300 -0.286 0.000 0.813 229 V CB 1.034 32.720 31.823 -0.228 0.000 1.065 229 V HN 0.466 nan 8.190 nan 0.000 0.457 230 P HA 0.287 nan 4.420 nan 0.000 0.276 230 P C -0.681 176.561 177.300 -0.097 0.000 1.264 230 P CA 0.144 63.117 63.100 -0.213 0.000 0.769 230 P CB 1.300 32.876 31.700 -0.207 0.000 0.840 231 I N 2.759 123.321 120.570 -0.012 0.000 2.982 231 I HA 0.460 4.624 4.170 -0.010 0.000 0.312 231 I C 0.785 176.953 176.117 0.084 0.000 1.041 231 I CA -1.056 60.230 61.300 -0.024 0.000 1.053 231 I CB 1.288 39.192 38.000 -0.161 0.000 1.248 231 I HN 0.321 nan 8.210 nan 0.000 0.471 232 Q N 0.659 120.467 119.800 0.012 0.000 2.495 232 Q HA 0.379 4.713 4.340 -0.010 0.000 0.283 232 Q C -1.161 174.883 176.000 0.074 0.000 1.097 232 Q CA -0.882 54.952 55.803 0.052 0.000 0.836 232 Q CB 1.326 30.072 28.738 0.014 0.000 1.426 232 Q HN 0.432 nan 8.270 nan 0.000 0.459 233 D N -0.304 120.146 120.400 0.083 0.000 2.364 233 D HA 0.199 4.833 4.640 -0.010 0.000 0.236 233 D C 1.181 177.516 176.300 0.058 0.000 1.221 233 D CA 1.576 55.647 54.000 0.118 0.000 0.891 233 D CB 0.315 41.151 40.800 0.061 0.000 1.190 233 D HN 0.775 nan 8.370 nan 0.000 0.449 234 G N 0.319 109.166 108.800 0.079 0.000 2.284 234 G HA2 -0.334 3.621 3.960 -0.010 0.000 0.261 234 G HA3 -0.334 3.621 3.960 -0.010 0.000 0.261 234 G C 0.676 175.566 174.900 -0.017 0.000 0.997 234 G CA 0.295 45.413 45.100 0.029 0.000 0.621 234 G HN 0.615 nan 8.290 nan 0.000 0.534 235 I N 1.630 122.142 120.570 -0.097 0.000 2.906 235 I HA 0.178 4.342 4.170 -0.010 0.000 0.302 235 I C 0.680 176.754 176.117 -0.071 0.000 1.220 235 I CA 0.660 61.877 61.300 -0.139 0.000 1.441 235 I CB 0.333 38.144 38.000 -0.315 0.000 1.336 235 I HN 0.447 nan 8.210 nan 0.000 0.565 236 Q N 5.171 124.956 119.800 -0.026 0.000 2.385 236 Q HA 0.204 4.539 4.340 -0.010 0.000 0.262 236 Q C 0.578 176.595 176.000 0.028 0.000 1.050 236 Q CA -0.895 54.902 55.803 -0.009 0.000 0.903 236 Q CB 1.120 29.853 28.738 -0.008 0.000 1.325 236 Q HN 0.615 nan 8.270 nan 0.000 0.485 237 D N 1.022 121.427 120.400 0.008 0.000 2.160 237 D HA -0.278 4.356 4.640 -0.010 0.000 0.189 237 D C 1.397 177.771 176.300 0.124 0.000 1.003 237 D CA 1.871 55.895 54.000 0.040 0.000 0.846 237 D CB 0.127 40.923 40.800 -0.007 0.000 0.949 237 D HN 0.595 nan 8.370 nan 0.000 0.446 238 E N 0.504 120.756 120.200 0.088 0.000 2.046 238 E HA -0.187 4.157 4.350 -0.010 0.000 0.190 238 E C 2.003 178.667 176.600 0.107 0.000 0.982 238 E CA 0.943 57.412 56.400 0.116 0.000 0.800 238 E CB 0.099 29.840 29.700 0.068 0.000 0.756 238 E HN -0.064 nan 8.360 nan 0.000 0.449 239 K N -0.098 120.338 120.400 0.061 0.000 2.113 239 K HA -0.233 4.081 4.320 -0.010 0.000 0.208 239 K C 1.934 178.540 176.600 0.011 0.000 1.047 239 K CA 1.565 57.861 56.287 0.016 0.000 0.928 239 K CB -0.554 31.941 32.500 -0.009 0.000 0.716 239 K HN 0.234 nan 8.250 nan 0.000 0.446 240 Y N -0.614 119.653 120.300 -0.055 0.000 2.184 240 Y HA -0.162 4.382 4.550 -0.010 0.000 0.290 240 Y C 2.032 177.921 175.900 -0.020 0.000 1.129 240 Y CA 1.801 59.862 58.100 -0.065 0.000 1.144 240 Y CB -0.469 37.959 38.460 -0.054 0.000 0.995 240 Y HN 0.236 nan 8.280 nan 0.000 0.513 241 Y N 0.664 121.050 120.300 0.144 0.000 2.274 241 Y HA -0.263 4.281 4.550 -0.010 0.000 0.290 241 Y C 2.359 178.209 175.900 -0.084 0.000 1.145 241 Y CA 1.818 59.946 58.100 0.047 0.000 1.203 241 Y CB -0.141 38.345 38.460 0.044 0.000 0.984 241 Y HN 0.227 nan 8.280 nan 0.000 0.533 242 Q N 0.261 119.939 119.800 -0.202 0.000 2.020 242 Q HA -0.182 4.152 4.340 -0.010 0.000 0.202 242 Q C 2.250 178.050 176.000 -0.334 0.000 0.982 242 Q CA 2.287 57.917 55.803 -0.289 0.000 0.838 242 Q CB -0.163 28.499 28.738 -0.128 0.000 0.899 242 Q HN 0.559 nan 8.270 nan 0.000 0.423 243 I N -0.087 120.313 120.570 -0.284 0.000 2.163 243 I HA -0.354 3.810 4.170 -0.010 0.000 0.243 243 I C 2.655 178.565 176.117 -0.344 0.000 1.085 243 I CA 0.737 61.858 61.300 -0.299 0.000 1.347 243 I CB -0.478 37.322 38.000 -0.334 0.000 1.044 243 I HN 0.410 nan 8.210 nan 0.000 0.408 244 C N 0.963 120.015 119.300 -0.413 0.000 2.462 244 C HA -0.170 4.284 4.460 -0.010 0.000 0.278 244 C C 2.943 177.700 174.990 -0.388 0.000 1.253 244 C CA 1.257 60.067 59.018 -0.348 0.000 1.713 244 C CB -0.909 26.688 27.740 -0.239 0.000 2.049 244 C HN 0.512 nan 8.230 nan 0.000 0.477 245 E N 0.327 120.119 120.200 -0.680 0.000 2.077 245 E HA -0.182 4.162 4.350 -0.010 0.000 0.193 245 E C 2.314 178.590 176.600 -0.539 0.000 0.989 245 E CA 1.614 57.441 56.400 -0.955 0.000 0.800 245 E CB -0.489 28.369 29.700 -1.403 0.000 0.746 245 E HN 0.667 nan 8.360 nan 0.000 0.452 246 S N -0.150 115.318 115.700 -0.386 0.000 2.351 246 S HA -0.144 4.320 4.470 -0.010 0.000 0.220 246 S C 2.179 176.706 174.600 -0.122 0.000 1.035 246 S CA 1.825 59.899 58.200 -0.210 0.000 1.031 246 S CB -0.387 62.700 63.200 -0.187 0.000 0.928 246 S HN 0.187 nan 8.310 nan 0.000 0.433 247 V N 1.973 121.809 119.914 -0.130 0.000 2.427 247 V HA -0.067 4.047 4.120 -0.010 0.000 0.248 247 V C 2.427 178.540 176.094 0.033 0.000 1.051 247 V CA 1.657 63.921 62.300 -0.060 0.000 1.048 247 V CB -0.710 31.061 31.823 -0.086 0.000 0.666 247 V HN 0.484 nan 8.190 nan 0.000 0.456 248 L N -0.343 120.916 121.223 0.059 0.000 2.291 248 L HA -0.132 4.202 4.340 -0.010 0.000 0.214 248 L C 2.504 179.675 176.870 0.501 0.000 1.120 248 L CA 1.330 56.356 54.840 0.311 0.000 0.799 248 L CB -0.465 41.800 42.059 0.344 0.000 0.925 248 L HN 0.332 nan 8.230 nan 0.000 0.446 249 K N 0.155 120.749 120.400 0.323 0.000 2.007 249 K HA -0.139 4.175 4.320 -0.010 0.000 0.206 249 K C 1.980 178.723 176.600 0.238 0.000 1.047 249 K CA 1.039 57.554 56.287 0.380 0.000 0.937 249 K CB 0.157 32.799 32.500 0.236 0.000 0.718 249 K HN 0.164 nan 8.250 nan 0.000 0.438 250 E N 0.612 120.887 120.200 0.126 0.000 2.160 250 E HA -0.163 4.181 4.350 -0.010 0.000 0.195 250 E C 2.100 178.738 176.600 0.063 0.000 0.991 250 E CA 1.013 57.452 56.400 0.065 0.000 0.810 250 E CB -0.293 29.418 29.700 0.019 0.000 0.742 250 E HN 0.167 nan 8.360 nan 0.000 0.466 251 V N 0.668 120.643 119.914 0.103 0.000 2.379 251 V HA -0.222 3.892 4.120 -0.010 0.000 0.245 251 V C 2.164 178.311 176.094 0.088 0.000 1.044 251 V CA 1.399 63.753 62.300 0.089 0.000 1.036 251 V CB -0.645 31.244 31.823 0.110 0.000 0.664 251 V HN 0.177 nan 8.190 nan 0.000 0.453 252 Y N 0.843 121.088 120.300 -0.092 0.000 2.421 252 Y HA -0.204 4.340 4.550 -0.010 0.000 0.292 252 Y C 2.434 178.220 175.900 -0.190 0.000 1.136 252 Y CA 1.761 59.655 58.100 -0.343 0.000 1.255 252 Y CB -0.177 37.873 38.460 -0.683 0.000 0.991 252 Y HN 0.286 nan 8.280 nan 0.000 0.552 253 Q N 0.024 119.766 119.800 -0.097 0.000 1.916 253 Q HA -0.069 4.265 4.340 -0.010 0.000 0.203 253 Q C 2.546 178.457 176.000 -0.148 0.000 0.983 253 Q CA 2.241 57.965 55.803 -0.132 0.000 0.846 253 Q CB -0.740 27.979 28.738 -0.032 0.000 0.909 253 Q HN 0.429 nan 8.270 nan 0.000 0.427 254 A N -0.713 122.065 122.820 -0.070 0.000 1.902 254 A HA -0.145 4.170 4.320 -0.010 0.000 0.217 254 A C 1.988 179.569 177.584 -0.005 0.000 1.181 254 A CA 1.506 53.515 52.037 -0.048 0.000 0.623 254 A CB -0.787 18.189 19.000 -0.040 0.000 0.818 254 A HN 0.522 nan 8.150 nan 0.000 0.443 255 F N -0.089 119.776 119.950 -0.142 0.000 2.262 255 F HA 0.115 4.636 4.527 -0.009 0.000 0.292 255 F C 0.861 176.573 175.800 -0.146 0.000 1.081 255 F CA 0.879 58.821 58.000 -0.096 0.000 1.355 255 F CB -0.190 38.776 39.000 -0.056 0.000 1.069 255 F HN 0.474 nan 8.300 nan 0.000 0.506 256 N N 1.210 119.751 118.700 -0.264 0.000 2.573 256 N HA -0.138 4.597 4.740 -0.010 0.000 0.280 256 N C -2.681 172.608 175.510 -0.369 0.000 1.187 256 N CA -0.098 52.651 53.050 -0.500 0.000 0.717 256 N CB -0.485 37.725 38.487 -0.461 0.000 0.899 256 N HN 0.087 nan 8.380 nan 0.000 0.546 257 P HA 0.107 nan 4.420 nan 0.000 0.274 257 P C -0.053 177.280 177.300 0.056 0.000 1.256 257 P CA -0.137 62.993 63.100 0.050 0.000 0.795 257 P CB 0.971 32.861 31.700 0.315 0.000 1.038 258 K N -0.728 119.740 120.400 0.113 0.000 2.399 258 K HA 0.454 4.768 4.320 -0.010 0.000 0.196 258 K C 0.361 177.015 176.600 0.090 0.000 1.103 258 K CA 0.227 56.644 56.287 0.216 0.000 0.986 258 K CB 0.457 33.190 32.500 0.388 0.000 0.952 258 K HN 0.619 nan 8.250 nan 0.000 0.541 259 A N -0.412 122.325 122.820 -0.138 0.000 2.594 259 A HA 0.739 5.053 4.320 -0.010 0.000 0.291 259 A C -1.530 175.983 177.584 -0.118 0.000 1.105 259 A CA -0.651 51.127 52.037 -0.433 0.000 0.694 259 A CB 1.711 20.013 19.000 -1.163 0.000 1.291 259 A HN -0.152 nan 8.150 nan 0.000 0.410 260 V N 0.582 120.443 119.914 -0.089 0.000 2.623 260 V HA 0.514 4.628 4.120 -0.010 0.000 0.304 260 V C -0.844 175.248 176.094 -0.004 0.000 1.054 260 V CA -0.558 61.761 62.300 0.032 0.000 0.882 260 V CB 1.720 33.627 31.823 0.139 0.000 1.002 260 V HN 0.738 nan 8.190 nan 0.000 0.424 261 V N 5.756 125.697 119.914 0.045 0.000 2.384 261 V HA 0.508 4.622 4.120 -0.010 0.000 0.287 261 V C -0.548 175.569 176.094 0.038 0.000 1.020 261 V CA -0.531 61.813 62.300 0.072 0.000 0.850 261 V CB 1.600 33.534 31.823 0.186 0.000 0.987 261 V HN 0.628 nan 8.190 nan 0.000 0.436 262 L N 4.743 125.956 121.223 -0.018 0.000 2.305 262 L HA 0.523 4.857 4.340 -0.010 0.000 0.284 262 L C -0.231 176.615 176.870 -0.041 0.000 1.013 262 L CA 0.128 54.929 54.840 -0.065 0.000 0.819 262 L CB 1.591 43.626 42.059 -0.041 0.000 1.227 262 L HN 0.631 nan 8.230 nan 0.000 0.417 263 Q N 5.446 125.204 119.800 -0.071 0.000 2.314 263 Q HA 0.365 4.699 4.340 -0.010 0.000 0.259 263 Q C -1.204 174.845 176.000 0.082 0.000 0.951 263 Q CA -0.250 55.567 55.803 0.023 0.000 0.909 263 Q CB 1.246 30.018 28.738 0.056 0.000 1.236 263 Q HN 0.759 nan 8.270 nan 0.000 0.444 264 L N 3.695 125.007 121.223 0.147 0.000 2.935 264 L HA 0.366 4.700 4.340 -0.010 0.000 0.243 264 L C 0.849 177.961 176.870 0.402 0.000 1.313 264 L CA -0.751 54.251 54.840 0.270 0.000 0.969 264 L CB 0.826 43.096 42.059 0.351 0.000 1.320 264 L HN 0.620 nan 8.230 nan 0.000 0.511 265 G N 0.319 109.305 108.800 0.310 0.000 2.225 265 G HA2 0.196 4.150 3.960 -0.010 0.000 0.245 265 G HA3 0.196 4.150 3.960 -0.010 0.000 0.245 265 G C 0.825 175.904 174.900 0.298 0.000 1.249 265 G CA 0.241 45.546 45.100 0.341 0.000 0.919 265 G HN 0.579 nan 8.290 nan 0.000 0.486 266 A N 2.211 125.160 122.820 0.214 0.000 2.370 266 A HA 0.209 4.523 4.320 -0.010 0.000 0.238 266 A C 1.468 179.007 177.584 -0.075 0.000 1.289 266 A CA 0.608 52.623 52.037 -0.036 0.000 0.885 266 A CB 0.045 18.779 19.000 -0.442 0.000 0.961 266 A HN 0.627 nan 8.150 nan 0.000 0.499 267 D N -0.642 119.773 120.400 0.026 0.000 2.336 267 D HA -0.091 4.543 4.640 -0.010 0.000 0.229 267 D C 1.331 177.665 176.300 0.056 0.000 1.061 267 D CA 1.192 55.237 54.000 0.076 0.000 0.875 267 D CB -0.820 40.145 40.800 0.275 0.000 0.904 267 D HN 0.394 nan 8.370 nan 0.000 0.525 268 T N -2.112 112.465 114.554 0.037 0.000 3.031 268 T HA 0.105 4.450 4.350 -0.010 0.000 0.254 268 T C 0.961 175.700 174.700 0.065 0.000 1.060 268 T CA -0.413 61.717 62.100 0.051 0.000 1.135 268 T CB -0.247 68.714 68.868 0.155 0.000 0.896 268 T HN -0.074 nan 8.240 nan 0.000 0.472 269 I N 3.034 123.602 120.570 -0.003 0.000 2.880 269 I HA 0.285 4.450 4.170 -0.010 0.000 0.296 269 I C 1.103 177.205 176.117 -0.025 0.000 1.220 269 I CA -0.445 60.830 61.300 -0.042 0.000 1.435 269 I CB -0.117 37.821 38.000 -0.105 0.000 1.339 269 I HN 0.423 nan 8.210 nan 0.000 0.583 270 A N 4.814 127.616 122.820 -0.030 0.000 2.531 270 A HA 0.452 4.766 4.320 -0.010 0.000 0.236 270 A C 1.340 178.900 177.584 -0.040 0.000 1.062 270 A CA 0.457 52.482 52.037 -0.020 0.000 0.760 270 A CB -0.487 18.496 19.000 -0.029 0.000 0.995 270 A HN 1.482 nan 8.150 nan 0.000 0.501 271 G N 1.525 110.309 108.800 -0.026 0.000 2.254 271 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.225 271 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.225 271 G C 0.125 175.007 174.900 -0.030 0.000 1.003 271 G CA 0.518 45.594 45.100 -0.040 0.000 0.622 271 G HN 1.097 nan 8.290 nan 0.000 0.507 272 D N 1.742 122.134 120.400 -0.013 0.000 2.443 272 D HA 0.395 5.029 4.640 -0.010 0.000 0.239 272 D C 0.027 176.359 176.300 0.054 0.000 1.136 272 D CA -0.609 53.405 54.000 0.024 0.000 0.879 272 D CB 1.184 42.017 40.800 0.057 0.000 1.195 272 D HN 0.128 nan 8.370 nan 0.000 0.443 273 P HA -0.141 nan 4.420 nan 0.000 0.234 273 P C 1.086 178.436 177.300 0.083 0.000 1.167 273 P CA 0.539 63.676 63.100 0.062 0.000 0.763 273 P CB 0.185 31.918 31.700 0.054 0.000 0.835 274 M N -0.544 119.132 119.600 0.128 0.000 2.296 274 M HA 0.006 4.481 4.480 -0.010 0.000 0.265 274 M C 1.107 177.478 176.300 0.119 0.000 1.064 274 M CA 0.512 55.906 55.300 0.156 0.000 1.109 274 M CB -1.487 31.247 32.600 0.223 0.000 1.396 274 M HN -0.034 nan 8.290 nan 0.000 0.430 275 C N 0.608 119.959 119.300 0.085 0.000 4.114 275 C HA -0.228 4.226 4.460 -0.010 0.000 0.300 275 C C 1.721 176.751 174.990 0.065 0.000 1.423 275 C CA 0.496 59.553 59.018 0.065 0.000 2.034 275 C CB -2.322 25.451 27.740 0.054 0.000 1.299 275 C HN 0.731 nan 8.230 nan 0.000 0.727 276 S N -1.200 114.534 115.700 0.058 0.000 2.696 276 S HA 0.403 4.867 4.470 -0.010 0.000 0.172 276 S C 0.663 175.396 174.600 0.221 0.000 0.767 276 S CA 0.074 58.302 58.200 0.048 0.000 0.856 276 S CB -0.181 62.929 63.200 -0.150 0.000 0.782 276 S HN 0.607 nan 8.310 nan 0.000 0.582 277 F N 1.928 121.876 119.950 -0.003 0.000 2.380 277 F HA 0.177 4.699 4.527 -0.009 0.000 0.295 277 F C 1.100 176.894 175.800 -0.009 0.000 1.292 277 F CA -0.078 57.924 58.000 0.002 0.000 1.248 277 F CB 0.224 39.233 39.000 0.016 0.000 1.338 277 F HN 0.247 nan 8.300 nan 0.000 0.524 278 N N 0.503 119.312 118.700 0.181 0.000 2.628 278 N HA 0.140 4.874 4.740 -0.010 0.000 0.299 278 N C -0.920 174.599 175.510 0.014 0.000 1.834 278 N CA -0.136 52.955 53.050 0.069 0.000 0.871 278 N CB 0.181 38.691 38.487 0.039 0.000 1.377 278 N HN 0.278 nan 8.380 nan 0.000 0.493 279 M N 0.025 119.628 119.600 0.005 0.000 2.159 279 M HA 0.397 4.871 4.480 -0.010 0.000 0.293 279 M C 0.806 177.055 176.300 -0.084 0.000 1.186 279 M CA -0.117 55.137 55.300 -0.076 0.000 1.073 279 M CB 0.468 32.977 32.600 -0.152 0.000 1.419 279 M HN 0.340 nan 8.290 nan 0.000 0.490 280 T N -3.075 111.411 114.554 -0.114 0.000 2.901 280 T HA 0.503 4.847 4.350 -0.010 0.000 0.293 280 T C -2.493 172.109 174.700 -0.164 0.000 1.084 280 T CA -1.633 60.382 62.100 -0.141 0.000 1.008 280 T CB 1.856 70.632 68.868 -0.154 0.000 1.170 280 T HN 0.256 nan 8.240 nan 0.000 0.509 281 P HA -0.048 nan 4.420 nan 0.000 0.221 281 P C 1.555 178.759 177.300 -0.161 0.000 1.145 281 P CA 0.467 63.457 63.100 -0.183 0.000 0.795 281 P CB -0.079 31.450 31.700 -0.285 0.000 0.775 282 V N -0.521 119.195 119.914 -0.329 0.000 2.453 282 V HA -0.102 4.013 4.120 -0.010 0.000 0.247 282 V C 2.576 178.655 176.094 -0.024 0.000 1.048 282 V CA 2.261 64.481 62.300 -0.134 0.000 1.049 282 V CB -1.809 29.901 31.823 -0.188 0.000 0.672 282 V HN 0.159 nan 8.190 nan 0.000 0.457 283 G N 0.694 109.456 108.800 -0.062 0.000 2.421 283 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.216 283 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.216 283 G C 1.450 176.364 174.900 0.024 0.000 1.171 283 G CA 0.961 46.043 45.100 -0.030 0.000 0.775 283 G HN 0.380 nan 8.290 nan 0.000 0.543 284 I N 1.978 122.553 120.570 0.008 0.000 2.315 284 I HA -0.059 4.105 4.170 -0.010 0.000 0.248 284 I C 3.037 179.239 176.117 0.142 0.000 1.117 284 I CA 1.140 62.491 61.300 0.084 0.000 1.404 284 I CB -1.678 36.375 38.000 0.088 0.000 1.071 284 I HN 0.221 nan 8.210 nan 0.000 0.419 285 G N 1.150 110.053 108.800 0.171 0.000 2.440 285 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.218 285 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.218 285 G C 1.808 176.739 174.900 0.053 0.000 1.154 285 G CA 0.533 45.731 45.100 0.163 0.000 0.767 285 G HN 0.346 nan 8.290 nan 0.000 0.552 286 K N -0.443 119.937 120.400 -0.033 0.000 2.103 286 K HA -0.118 4.197 4.320 -0.010 0.000 0.207 286 K C 2.618 179.217 176.600 -0.002 0.000 1.048 286 K CA 1.320 57.455 56.287 -0.254 0.000 0.930 286 K CB -0.348 31.678 32.500 -0.790 0.000 0.716 286 K HN 0.377 nan 8.250 nan 0.000 0.444 287 C N 0.416 119.836 119.300 0.201 0.000 2.466 287 C HA -0.050 4.404 4.460 -0.010 0.000 0.278 287 C C 2.493 177.574 174.990 0.151 0.000 1.288 287 C CA -0.009 59.190 59.018 0.301 0.000 1.722 287 C CB -0.697 27.226 27.740 0.306 0.000 2.017 287 C HN 0.448 nan 8.230 nan 0.000 0.488 288 L N 1.707 122.989 121.223 0.099 0.000 1.994 288 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 288 L C 2.422 179.271 176.870 -0.035 0.000 1.071 288 L CA 1.905 56.764 54.840 0.031 0.000 0.745 288 L CB -0.943 41.150 42.059 0.057 0.000 0.892 288 L HN 0.242 nan 8.230 nan 0.000 0.431 289 K N -1.488 118.902 120.400 -0.017 0.000 2.020 289 K HA -0.293 4.022 4.320 -0.010 0.000 0.212 289 K C 2.210 178.750 176.600 -0.100 0.000 1.050 289 K CA 2.252 58.507 56.287 -0.054 0.000 0.929 289 K CB -0.652 31.827 32.500 -0.035 0.000 0.714 289 K HN 0.387 nan 8.250 nan 0.000 0.443 290 Y N 1.220 121.435 120.300 -0.143 0.000 2.298 290 Y HA -0.214 4.330 4.550 -0.010 0.000 0.287 290 Y C 1.744 177.240 175.900 -0.673 0.000 1.164 290 Y CA 1.379 59.339 58.100 -0.235 0.000 1.229 290 Y CB 0.040 38.480 38.460 -0.034 0.000 0.977 290 Y HN 0.065 nan 8.280 nan 0.000 0.538 291 I N -1.303 118.902 120.570 -0.609 0.000 2.494 291 I HA -0.218 3.946 4.170 -0.010 0.000 0.250 291 I C 2.025 177.719 176.117 -0.704 0.000 1.112 291 I CA 0.523 61.187 61.300 -1.059 0.000 1.438 291 I CB -0.207 37.467 38.000 -0.544 0.000 1.111 291 I HN 0.147 nan 8.210 nan 0.000 0.431 292 L N 0.634 121.633 121.223 -0.372 0.000 2.131 292 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 292 L C 2.646 179.391 176.870 -0.208 0.000 1.092 292 L CA 1.102 55.816 54.840 -0.210 0.000 0.759 292 L CB -0.641 41.336 42.059 -0.136 0.000 0.903 292 L HN 0.376 nan 8.230 nan 0.000 0.435 293 Q N -0.017 119.594 119.800 -0.315 0.000 2.368 293 Q HA -0.233 4.102 4.340 -0.010 0.000 0.210 293 Q C 1.629 177.541 176.000 -0.146 0.000 0.982 293 Q CA 1.356 57.012 55.803 -0.245 0.000 0.884 293 Q CB -0.080 28.471 28.738 -0.312 0.000 0.933 293 Q HN 0.555 nan 8.270 nan 0.000 0.460 294 W N 0.973 122.103 121.300 -0.284 0.000 2.937 294 W HA 0.052 4.706 4.660 -0.010 0.000 0.245 294 W C 0.785 177.221 176.519 -0.139 0.000 1.306 294 W CA 0.412 57.563 57.345 -0.325 0.000 1.470 294 W CB -0.367 28.799 29.460 -0.489 0.000 1.132 294 W HN 0.377 nan 8.180 nan 0.000 0.675 295 Q N -0.952 118.902 119.800 0.091 0.000 2.426 295 Q HA -0.242 4.092 4.340 -0.010 0.000 0.254 295 Q C 0.140 176.201 176.000 0.101 0.000 1.017 295 Q CA 0.548 56.393 55.803 0.069 0.000 1.083 295 Q CB -2.216 26.557 28.738 0.058 0.000 1.552 295 Q HN 0.261 nan 8.270 nan 0.000 0.532 296 L N -0.322 120.986 121.223 0.142 0.000 2.468 296 L HA 0.521 4.855 4.340 -0.010 0.000 0.254 296 L C 1.026 177.938 176.870 0.071 0.000 1.171 296 L CA -0.049 54.873 54.840 0.137 0.000 0.809 296 L CB 0.258 42.428 42.059 0.184 0.000 1.155 296 L HN 0.171 nan 8.230 nan 0.000 0.473 297 A N 0.359 123.194 122.820 0.026 0.000 2.429 297 A HA 0.492 4.806 4.320 -0.010 0.000 0.242 297 A C -0.122 177.420 177.584 -0.070 0.000 1.088 297 A CA 0.182 52.199 52.037 -0.034 0.000 0.784 297 A CB 0.033 18.959 19.000 -0.123 0.000 1.038 297 A HN 0.685 nan 8.150 nan 0.000 0.501 298 T N 0.976 115.486 114.554 -0.073 0.000 3.395 298 T HA 0.394 4.739 4.350 -0.010 0.000 0.330 298 T C -1.283 173.358 174.700 -0.097 0.000 1.076 298 T CA -0.317 61.738 62.100 -0.075 0.000 1.070 298 T CB 0.983 69.816 68.868 -0.057 0.000 1.119 298 T HN 0.679 nan 8.240 nan 0.000 0.462 299 L N 5.319 126.481 121.223 -0.102 0.000 2.283 299 L HA 0.559 4.893 4.340 -0.010 0.000 0.281 299 L C -0.785 175.998 176.870 -0.144 0.000 1.033 299 L CA -0.730 54.038 54.840 -0.120 0.000 0.848 299 L CB 0.094 42.098 42.059 -0.092 0.000 1.226 299 L HN 0.545 nan 8.230 nan 0.000 0.429 300 I N 6.266 126.694 120.570 -0.237 0.000 2.395 300 I HA 0.295 4.459 4.170 -0.010 0.000 0.289 300 I C -0.031 175.838 176.117 -0.412 0.000 1.023 300 I CA -0.155 60.942 61.300 -0.338 0.000 1.350 300 I CB 0.909 38.592 38.000 -0.528 0.000 1.409 300 I HN 0.538 nan 8.210 nan 0.000 0.507 301 L N 4.640 125.700 121.223 -0.272 0.000 2.371 301 L HA 0.644 4.978 4.340 -0.010 0.000 0.262 301 L C 0.840 177.643 176.870 -0.112 0.000 1.006 301 L CA -0.577 54.142 54.840 -0.203 0.000 0.818 301 L CB 2.145 44.161 42.059 -0.071 0.000 1.354 301 L HN 0.678 nan 8.230 nan 0.000 0.415 302 G N -0.125 108.583 108.800 -0.152 0.000 3.086 302 G HA2 0.718 4.672 3.960 -0.010 0.000 0.159 302 G HA3 0.718 4.672 3.960 -0.010 0.000 0.159 302 G C 0.142 175.080 174.900 0.063 0.000 1.654 302 G CA 0.280 45.188 45.100 -0.321 0.000 1.078 302 G HN 0.989 nan 8.290 nan 0.000 0.558 303 G N -2.066 106.891 108.800 0.261 0.000 2.384 303 G HA2 0.503 4.457 3.960 -0.010 0.000 0.150 303 G HA3 0.503 4.457 3.960 -0.010 0.000 0.150 303 G C 0.443 175.534 174.900 0.318 0.000 1.269 303 G CA 0.213 45.467 45.100 0.256 0.000 1.094 303 G HN 1.457 nan 8.290 nan 0.000 0.467 304 G N -0.744 108.189 108.800 0.220 0.000 2.771 304 G HA2 0.619 4.573 3.960 -0.010 0.000 0.242 304 G HA3 0.619 4.573 3.960 -0.010 0.000 0.242 304 G C 0.690 175.475 174.900 -0.192 0.000 1.233 304 G CA 1.004 46.129 45.100 0.043 0.000 0.858 304 G HN 2.216 nan 8.290 nan 0.000 0.591 305 G N -0.927 107.375 108.800 -0.830 0.000 2.225 305 G HA2 0.195 4.149 3.960 -0.010 0.000 0.184 305 G HA3 0.195 4.149 3.960 -0.010 0.000 0.184 305 G C -0.481 173.905 174.900 -0.855 0.000 2.549 305 G CA -0.573 44.139 45.100 -0.647 0.000 0.925 305 G HN 0.638 nan 8.290 nan 0.000 0.550 306 Y N 0.984 121.261 120.300 -0.039 0.000 2.507 306 Y HA 0.351 4.896 4.550 -0.009 0.000 0.254 306 Y C 1.250 177.099 175.900 -0.085 0.000 1.171 306 Y CA -0.577 57.497 58.100 -0.043 0.000 1.238 306 Y CB 1.005 39.468 38.460 0.005 0.000 1.148 306 Y HN 0.462 nan 8.280 nan 0.000 0.525 307 N N 1.668 120.314 118.700 -0.089 0.000 2.707 307 N HA 0.158 4.892 4.740 -0.010 0.000 0.235 307 N C 0.728 176.109 175.510 -0.215 0.000 1.028 307 N CA 0.067 53.044 53.050 -0.120 0.000 0.906 307 N CB 0.481 38.895 38.487 -0.121 0.000 1.131 307 N HN 0.310 nan 8.380 nan 0.000 0.509 308 L N 1.952 123.053 121.223 -0.204 0.000 1.991 308 L HA -0.295 4.039 4.340 -0.010 0.000 0.221 308 L C 2.357 179.032 176.870 -0.325 0.000 1.079 308 L CA 2.190 56.876 54.840 -0.256 0.000 0.778 308 L CB -0.958 40.973 42.059 -0.214 0.000 0.893 308 L HN 0.491 nan 8.230 nan 0.000 0.437 309 A N 0.182 122.772 122.820 -0.384 0.000 1.865 309 A HA -0.241 4.073 4.320 -0.010 0.000 0.217 309 A C 2.057 179.429 177.584 -0.354 0.000 1.191 309 A CA 2.219 53.916 52.037 -0.567 0.000 0.623 309 A CB -0.712 17.816 19.000 -0.787 0.000 0.826 309 A HN 0.474 nan 8.150 nan 0.000 0.444 310 N N -0.317 118.206 118.700 -0.296 0.000 2.149 310 N HA -0.109 4.625 4.740 -0.010 0.000 0.188 310 N C 1.748 177.058 175.510 -0.334 0.000 1.019 310 N CA 1.917 54.820 53.050 -0.244 0.000 0.857 310 N CB -0.818 37.539 38.487 -0.216 0.000 0.997 310 N HN 0.541 nan 8.380 nan 0.000 0.426 311 T N 0.658 114.935 114.554 -0.461 0.000 2.708 311 T HA -0.067 4.277 4.350 -0.010 0.000 0.266 311 T C 1.941 176.193 174.700 -0.746 0.000 1.037 311 T CA 1.416 63.033 62.100 -0.805 0.000 1.146 311 T CB -0.411 67.885 68.868 -0.953 0.000 0.865 311 T HN 0.343 nan 8.240 nan 0.000 0.435 312 A N 1.828 124.407 122.820 -0.401 0.000 1.940 312 A HA -0.139 4.175 4.320 -0.010 0.000 0.219 312 A C 2.387 179.912 177.584 -0.099 0.000 1.176 312 A CA 1.374 53.308 52.037 -0.171 0.000 0.631 312 A CB -0.494 18.535 19.000 0.048 0.000 0.814 312 A HN 0.393 nan 8.150 nan 0.000 0.446 313 R N -1.236 119.231 120.500 -0.055 0.000 2.081 313 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 313 R C 2.401 178.652 176.300 -0.081 0.000 1.131 313 R CA 1.518 57.612 56.100 -0.010 0.000 0.960 313 R CB -0.906 29.395 30.300 0.001 0.000 0.856 313 R HN 0.680 nan 8.270 nan 0.000 0.436 314 C N -0.108 119.068 119.300 -0.207 0.000 2.476 314 C HA -0.063 4.391 4.460 -0.010 0.000 0.278 314 C C 2.332 177.298 174.990 -0.040 0.000 1.274 314 C CA 0.179 59.102 59.018 -0.159 0.000 1.713 314 C CB -0.959 26.601 27.740 -0.300 0.000 2.039 314 C HN 0.602 nan 8.230 nan 0.000 0.484 315 W N 1.014 122.093 121.300 -0.367 0.000 2.467 315 W HA 0.068 4.722 4.660 -0.011 0.000 0.275 315 W C 2.529 178.821 176.519 -0.379 0.000 1.239 315 W CA 1.335 58.239 57.345 -0.736 0.000 1.266 315 W CB -1.779 26.747 29.460 -1.557 0.000 1.112 315 W HN 0.345 nan 8.180 nan 0.000 0.576 316 T N -0.150 114.381 114.554 -0.039 0.000 2.737 316 T HA -0.263 4.082 4.350 -0.010 0.000 0.265 316 T C 1.539 176.208 174.700 -0.052 0.000 1.038 316 T CA 1.578 63.651 62.100 -0.045 0.000 1.144 316 T CB -0.940 67.854 68.868 -0.123 0.000 0.866 316 T HN 0.123 nan 8.240 nan 0.000 0.434 317 Y N 1.849 122.064 120.300 -0.142 0.000 2.207 317 Y HA -0.095 4.449 4.550 -0.010 0.000 0.287 317 Y C 1.908 177.794 175.900 -0.023 0.000 1.156 317 Y CA 1.115 59.144 58.100 -0.120 0.000 1.182 317 Y CB -0.517 37.884 38.460 -0.098 0.000 0.979 317 Y HN 0.136 nan 8.280 nan 0.000 0.521 318 L N -1.158 120.096 121.223 0.053 0.000 2.179 318 L HA -0.153 4.181 4.340 -0.010 0.000 0.208 318 L C 2.170 179.110 176.870 0.118 0.000 1.096 318 L CA 1.520 56.408 54.840 0.079 0.000 0.779 318 L CB -0.745 41.511 42.059 0.329 0.000 0.922 318 L HN 0.133 nan 8.230 nan 0.000 0.443 319 T N -0.361 114.325 114.554 0.220 0.000 3.007 319 T HA -0.073 4.271 4.350 -0.010 0.000 0.270 319 T C 1.727 176.433 174.700 0.010 0.000 1.107 319 T CA 1.073 63.307 62.100 0.224 0.000 1.118 319 T CB -0.154 68.897 68.868 0.305 0.000 0.889 319 T HN 0.554 nan 8.240 nan 0.000 0.506 320 G N 1.192 109.919 108.800 -0.122 0.000 2.426 320 G HA2 -0.073 3.882 3.960 -0.010 0.000 0.214 320 G HA3 -0.073 3.882 3.960 -0.010 0.000 0.214 320 G C 1.717 176.477 174.900 -0.234 0.000 1.156 320 G CA 0.785 45.759 45.100 -0.210 0.000 0.802 320 G HN 0.537 nan 8.290 nan 0.000 0.534 321 V N -0.982 118.744 119.914 -0.314 0.000 3.041 321 V HA 0.124 4.238 4.120 -0.010 0.000 0.260 321 V C 2.272 178.293 176.094 -0.121 0.000 1.105 321 V CA 0.552 62.706 62.300 -0.243 0.000 1.125 321 V CB -0.335 31.325 31.823 -0.273 0.000 0.730 321 V HN 0.186 nan 8.190 nan 0.000 0.479 322 I N 0.405 120.928 120.570 -0.078 0.000 2.500 322 I HA 0.046 4.211 4.170 -0.010 0.000 0.252 322 I C 1.907 177.996 176.117 -0.045 0.000 1.142 322 I CA 1.462 62.736 61.300 -0.043 0.000 1.451 322 I CB -0.368 37.627 38.000 -0.008 0.000 1.093 322 I HN 0.374 nan 8.210 nan 0.000 0.430 323 L N 0.150 121.342 121.223 -0.052 0.000 2.791 323 L HA 0.295 4.629 4.340 -0.010 0.000 0.239 323 L C 1.509 178.348 176.870 -0.052 0.000 1.203 323 L CA 0.075 54.889 54.840 -0.044 0.000 1.002 323 L CB -0.174 41.863 42.059 -0.036 0.000 1.295 323 L HN 0.337 nan 8.230 nan 0.000 0.504 324 G N 0.141 108.902 108.800 -0.065 0.000 2.249 324 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.273 324 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.273 324 G C 0.690 175.553 174.900 -0.061 0.000 0.995 324 G CA 0.668 45.730 45.100 -0.063 0.000 0.671 324 G HN 0.283 nan 8.290 nan 0.000 0.539 325 K N 0.463 120.822 120.400 -0.068 0.000 2.120 325 K HA 0.513 4.827 4.320 -0.010 0.000 0.245 325 K C 0.695 177.252 176.600 -0.071 0.000 1.024 325 K CA 0.612 56.866 56.287 -0.054 0.000 0.906 325 K CB 0.528 33.001 32.500 -0.044 0.000 1.051 325 K HN 0.499 nan 8.250 nan 0.000 0.491 326 T N -1.224 113.309 114.554 -0.035 0.000 3.068 326 T HA 0.408 4.752 4.350 -0.010 0.000 0.364 326 T C 0.367 175.076 174.700 0.016 0.000 1.161 326 T CA -0.824 61.267 62.100 -0.016 0.000 1.155 326 T CB -0.206 68.668 68.868 0.010 0.000 1.060 326 T HN 0.279 nan 8.240 nan 0.000 0.513 327 L N 2.069 123.286 121.223 -0.009 0.000 2.499 327 L HA 0.242 4.576 4.340 -0.010 0.000 0.281 327 L C 1.320 178.282 176.870 0.154 0.000 1.234 327 L CA -0.464 54.395 54.840 0.032 0.000 0.839 327 L CB 0.364 42.259 42.059 -0.274 0.000 1.104 327 L HN 0.694 nan 8.230 nan 0.000 0.500 328 S N 0.793 116.687 115.700 0.323 0.000 2.549 328 S HA -0.040 4.424 4.470 -0.010 0.000 0.286 328 S C 1.205 175.966 174.600 0.268 0.000 1.314 328 S CA -0.039 58.315 58.200 0.256 0.000 1.062 328 S CB 1.057 64.373 63.200 0.194 0.000 0.865 328 S HN 0.682 nan 8.310 nan 0.000 0.498 329 S N 2.505 118.302 115.700 0.161 0.000 2.406 329 S HA -0.013 4.451 4.470 -0.010 0.000 0.228 329 S C 0.345 175.038 174.600 0.156 0.000 1.020 329 S CA 0.559 58.842 58.200 0.139 0.000 0.965 329 S CB -0.339 62.915 63.200 0.091 0.000 0.798 329 S HN 0.833 nan 8.310 nan 0.000 0.488 330 E N 1.554 121.837 120.200 0.138 0.000 2.259 330 E HA 0.191 4.535 4.350 -0.010 0.000 0.281 330 E C -0.420 176.266 176.600 0.144 0.000 1.037 330 E CA -0.222 56.260 56.400 0.138 0.000 0.854 330 E CB 0.558 30.311 29.700 0.089 0.000 1.051 330 E HN 0.426 nan 8.360 nan 0.000 0.409 331 I N 4.915 125.609 120.570 0.207 0.000 2.505 331 I HA 0.025 4.189 4.170 -0.010 0.000 0.287 331 I C -1.921 174.272 176.117 0.127 0.000 1.104 331 I CA -1.605 59.795 61.300 0.166 0.000 1.387 331 I CB 0.091 38.184 38.000 0.155 0.000 1.404 331 I HN 0.103 nan 8.210 nan 0.000 0.528 332 P HA -0.067 nan 4.420 nan 0.000 0.266 332 P C -0.649 176.635 177.300 -0.026 0.000 1.193 332 P CA -0.078 62.894 63.100 -0.213 0.000 0.770 332 P CB 0.395 31.817 31.700 -0.464 0.000 0.836 333 D N 2.334 122.574 120.400 -0.267 0.000 2.389 333 D HA 0.134 4.768 4.640 -0.010 0.000 0.247 333 D C 0.075 176.360 176.300 -0.025 0.000 1.128 333 D CA 0.498 54.232 54.000 -0.443 0.000 0.884 333 D CB 0.349 40.777 40.800 -0.620 0.000 1.194 333 D HN 0.484 nan 8.370 nan 0.000 0.441 334 H N 0.995 120.033 119.070 -0.053 0.000 2.888 334 H HA 0.192 4.742 4.556 -0.010 0.000 0.267 334 H C 0.443 175.790 175.328 0.031 0.000 1.482 334 H CA -0.638 55.404 56.048 -0.009 0.000 1.165 334 H CB 0.314 30.084 29.762 0.013 0.000 1.866 334 H HN 0.356 nan 8.280 nan 0.000 0.599 335 E N 0.432 120.650 120.200 0.029 0.000 2.136 335 E HA -0.157 4.187 4.350 -0.010 0.000 0.208 335 E C 0.489 176.748 176.600 -0.570 0.000 1.035 335 E CA 1.966 58.199 56.400 -0.279 0.000 0.838 335 E CB -0.214 29.332 29.700 -0.257 0.000 0.748 335 E HN 0.468 nan 8.360 nan 0.000 0.459 336 F N -1.091 118.764 119.950 -0.158 0.000 2.708 336 F HA 0.178 4.699 4.527 -0.009 0.000 0.300 336 F C 1.280 177.026 175.800 -0.090 0.000 1.118 336 F CA -0.603 57.366 58.000 -0.052 0.000 1.307 336 F CB -0.425 38.703 39.000 0.214 0.000 0.986 336 F HN -0.072 nan 8.300 nan 0.000 0.522 337 F N 1.876 121.566 119.950 -0.434 0.000 2.085 337 F HA -0.382 4.139 4.527 -0.010 0.000 0.299 337 F C 2.660 178.644 175.800 0.307 0.000 1.096 337 F CA 2.398 60.327 58.000 -0.118 0.000 1.227 337 F CB -0.323 38.593 39.000 -0.139 0.000 0.983 337 F HN 0.143 nan 8.300 nan 0.000 0.482 338 T N -1.313 113.320 114.554 0.131 0.000 2.849 338 T HA -0.180 4.164 4.350 -0.010 0.000 0.270 338 T C 1.864 176.588 174.700 0.039 0.000 1.066 338 T CA 0.940 63.101 62.100 0.101 0.000 1.130 338 T CB -1.045 67.889 68.868 0.110 0.000 0.864 338 T HN 0.371 nan 8.240 nan 0.000 0.481 339 A N 0.037 122.890 122.820 0.057 0.000 2.209 339 A HA 0.209 4.523 4.320 -0.010 0.000 0.212 339 A C 1.204 178.555 177.584 -0.388 0.000 1.158 339 A CA 0.195 52.152 52.037 -0.132 0.000 0.742 339 A CB -0.789 18.135 19.000 -0.126 0.000 0.790 339 A HN 0.643 nan 8.150 nan 0.000 0.472 340 Y N 0.057 120.195 120.300 -0.269 0.000 2.532 340 Y HA 0.337 4.881 4.550 -0.009 0.000 0.283 340 Y C 1.635 177.005 175.900 -0.883 0.000 1.181 340 Y CA -0.597 57.267 58.100 -0.393 0.000 1.256 340 Y CB -0.381 37.960 38.460 -0.199 0.000 1.112 340 Y HN 0.257 nan 8.280 nan 0.000 0.521 341 G N 0.787 109.030 108.800 -0.927 0.000 2.651 341 G HA2 0.228 4.182 3.960 -0.010 0.000 0.260 341 G HA3 0.228 4.182 3.960 -0.010 0.000 0.260 341 G C -1.595 172.977 174.900 -0.547 0.000 1.216 341 G CA -0.887 43.517 45.100 -1.160 0.000 0.913 341 G HN 0.102 nan 8.290 nan 0.000 0.535 342 P HA 0.161 nan 4.420 nan 0.000 0.252 342 P C 0.630 177.846 177.300 -0.140 0.000 1.218 342 P CA 0.409 63.362 63.100 -0.245 0.000 0.807 342 P CB 0.686 32.337 31.700 -0.082 0.000 1.072 343 D N -1.748 118.542 120.400 -0.184 0.000 2.338 343 D HA 0.036 4.670 4.640 -0.010 0.000 0.208 343 D C -0.011 176.387 176.300 0.162 0.000 0.997 343 D CA 0.334 54.351 54.000 0.028 0.000 0.880 343 D CB -0.157 40.646 40.800 0.005 0.000 0.980 343 D HN 0.096 nan 8.370 nan 0.000 0.509 344 Y N -0.298 120.008 120.300 0.010 0.000 3.305 344 Y HA -0.241 4.303 4.550 -0.009 0.000 0.209 344 Y C 0.020 175.975 175.900 0.092 0.000 1.354 344 Y CA -0.201 57.915 58.100 0.027 0.000 1.392 344 Y CB -2.187 36.263 38.460 -0.017 0.000 1.446 344 Y HN -0.106 nan 8.280 nan 0.000 0.553 345 V N -3.014 116.993 119.914 0.154 0.000 3.001 345 V HA 0.610 4.724 4.120 -0.010 0.000 0.314 345 V C 0.477 176.645 176.094 0.124 0.000 1.099 345 V CA -1.095 61.289 62.300 0.140 0.000 0.989 345 V CB 1.997 33.875 31.823 0.093 0.000 1.040 345 V HN 0.055 nan 8.190 nan 0.000 0.434 346 L N 0.392 121.687 121.223 0.121 0.000 2.492 346 L HA 0.358 4.692 4.340 -0.010 0.000 0.223 346 L C 0.904 177.771 176.870 -0.005 0.000 1.132 346 L CA 1.226 56.118 54.840 0.087 0.000 0.850 346 L CB -0.509 41.609 42.059 0.098 0.000 0.966 346 L HN 0.891 nan 8.230 nan 0.000 0.454 347 E N 0.050 120.238 120.200 -0.020 0.000 2.319 347 E HA 0.371 4.715 4.350 -0.010 0.000 0.268 347 E C -0.612 175.941 176.600 -0.079 0.000 1.050 347 E CA -0.230 56.120 56.400 -0.085 0.000 0.878 347 E CB 1.007 30.666 29.700 -0.068 0.000 1.066 347 E HN -0.030 nan 8.360 nan 0.000 0.406 348 I N 1.978 122.479 120.570 -0.116 0.000 2.378 348 I HA 0.235 4.399 4.170 -0.010 0.000 0.291 348 I C -0.153 175.913 176.117 -0.086 0.000 0.992 348 I CA -0.622 60.619 61.300 -0.100 0.000 1.154 348 I CB 1.286 39.214 38.000 -0.119 0.000 1.315 348 I HN 0.357 nan 8.210 nan 0.000 0.448 349 T N 7.642 122.157 114.554 -0.065 0.000 2.771 349 T HA 0.369 4.713 4.350 -0.010 0.000 0.291 349 T C -2.171 172.502 174.700 -0.046 0.000 0.954 349 T CA -1.004 61.065 62.100 -0.051 0.000 1.045 349 T CB 0.928 69.772 68.868 -0.039 0.000 0.917 349 T HN 0.319 nan 8.240 nan 0.000 0.484 350 P HA 0.169 nan 4.420 nan 0.000 0.267 350 P C -0.287 177.000 177.300 -0.021 0.000 1.200 350 P CA -0.142 62.940 63.100 -0.031 0.000 0.772 350 P CB 0.440 32.124 31.700 -0.027 0.000 0.855 351 S N 0.806 116.498 115.700 -0.014 0.000 2.593 351 S HA 0.078 4.542 4.470 -0.010 0.000 0.269 351 S C 0.183 174.780 174.600 -0.005 0.000 1.334 351 S CA -0.422 57.773 58.200 -0.008 0.000 1.015 351 S CB 0.195 63.395 63.200 -0.000 0.000 0.912 351 S HN 0.442 nan 8.310 nan 0.000 0.541 352 C N 3.433 122.730 119.300 -0.004 0.000 2.861 352 C HA 0.372 4.826 4.460 -0.010 0.000 0.542 352 C C 0.936 175.927 174.990 0.002 0.000 1.074 352 C CA -0.392 58.625 59.018 -0.002 0.000 1.232 352 C CB -2.111 25.627 27.740 -0.003 0.000 1.433 352 C HN 0.597 nan 8.230 nan 0.000 0.606 353 R N 2.157 122.660 120.500 0.005 0.000 2.740 353 R HA 0.519 4.853 4.340 -0.010 0.000 0.282 353 R C -2.467 173.838 176.300 0.008 0.000 0.969 353 R CA -1.138 54.968 56.100 0.009 0.000 0.918 353 R CB 1.594 31.904 30.300 0.017 0.000 1.175 353 R HN 0.312 nan 8.270 nan 0.000 0.464 354 P HA 0.008 nan 4.420 nan 0.000 0.275 354 P C -0.989 176.314 177.300 0.005 0.000 1.227 354 P CA -0.243 62.860 63.100 0.005 0.000 0.781 354 P CB 0.761 32.464 31.700 0.005 0.000 0.906 355 D N 2.712 123.111 120.400 -0.001 0.000 2.383 355 D HA 0.011 4.645 4.640 -0.010 0.000 0.252 355 D C 0.579 176.874 176.300 -0.008 0.000 1.166 355 D CA -0.046 53.948 54.000 -0.010 0.000 0.879 355 D CB 0.690 41.479 40.800 -0.017 0.000 1.164 355 D HN 0.189 nan 8.370 nan 0.000 0.462 356 R N 3.134 123.629 120.500 -0.009 0.000 2.552 356 R HA 0.152 4.486 4.340 -0.010 0.000 0.314 356 R C -0.326 175.968 176.300 -0.010 0.000 1.041 356 R CA -0.357 55.741 56.100 -0.003 0.000 1.076 356 R CB -0.032 30.272 30.300 0.006 0.000 1.290 356 R HN 0.315 nan 8.270 nan 0.000 0.563 357 N N 2.626 121.311 118.700 -0.025 0.000 2.500 357 N HA 0.024 4.758 4.740 -0.010 0.000 0.236 357 N C -0.380 175.119 175.510 -0.018 0.000 1.022 357 N CA -0.096 52.935 53.050 -0.033 0.000 0.935 357 N CB 1.396 39.843 38.487 -0.067 0.000 1.147 357 N HN 0.302 nan 8.380 nan 0.000 0.512 358 E N 3.332 123.531 120.200 -0.001 0.000 2.351 358 E HA 0.114 4.458 4.350 -0.010 0.000 0.266 358 E C -1.539 175.072 176.600 0.019 0.000 1.031 358 E CA -1.176 55.234 56.400 0.017 0.000 0.911 358 E CB 0.905 30.627 29.700 0.036 0.000 0.986 358 E HN 0.294 nan 8.360 nan 0.000 0.446 359 P HA -0.265 nan 4.420 nan 0.000 0.219 359 P C 0.816 178.140 177.300 0.041 0.000 1.144 359 P CA 1.588 64.697 63.100 0.016 0.000 0.806 359 P CB 0.088 31.799 31.700 0.018 0.000 0.771 360 H N -0.212 118.844 119.070 -0.022 0.000 2.395 360 H HA 0.024 4.574 4.556 -0.010 0.000 0.299 360 H C 2.219 177.536 175.328 -0.018 0.000 1.070 360 H CA 1.215 57.252 56.048 -0.019 0.000 1.356 360 H CB -0.191 29.563 29.762 -0.014 0.000 1.401 360 H HN -0.236 nan 8.280 nan 0.000 0.524 361 R N 0.482 120.948 120.500 -0.056 0.000 2.115 361 R HA -0.038 4.296 4.340 -0.010 0.000 0.230 361 R C 1.947 178.177 176.300 -0.117 0.000 1.111 361 R CA 0.689 56.732 56.100 -0.095 0.000 0.976 361 R CB -0.596 29.688 30.300 -0.026 0.000 0.870 361 R HN 0.393 nan 8.270 nan 0.000 0.445 362 I N 0.699 121.210 120.570 -0.098 0.000 2.394 362 I HA -0.189 3.975 4.170 -0.010 0.000 0.251 362 I C 2.065 178.111 176.117 -0.119 0.000 1.136 362 I CA 1.038 62.273 61.300 -0.107 0.000 1.425 362 I CB -0.843 37.098 38.000 -0.098 0.000 1.079 362 I HN 0.147 nan 8.210 nan 0.000 0.425 363 Q N 1.091 120.808 119.800 -0.139 0.000 2.062 363 Q HA -0.146 4.188 4.340 -0.010 0.000 0.196 363 Q C 2.219 178.128 176.000 -0.153 0.000 0.967 363 Q CA 1.509 57.230 55.803 -0.138 0.000 0.832 363 Q CB -0.143 28.516 28.738 -0.132 0.000 0.899 363 Q HN 0.478 nan 8.270 nan 0.000 0.442 364 Q N -0.361 119.298 119.800 -0.234 0.000 2.152 364 Q HA -0.179 4.155 4.340 -0.010 0.000 0.206 364 Q C 1.841 177.817 176.000 -0.039 0.000 0.985 364 Q CA 1.312 57.020 55.803 -0.158 0.000 0.863 364 Q CB -0.179 28.448 28.738 -0.184 0.000 0.904 364 Q HN 0.387 nan 8.270 nan 0.000 0.422 365 I N 0.638 121.171 120.570 -0.062 0.000 2.202 365 I HA -0.228 3.936 4.170 -0.010 0.000 0.242 365 I C 2.268 178.354 176.117 -0.051 0.000 1.091 365 I CA 1.337 62.605 61.300 -0.052 0.000 1.368 365 I CB -0.924 37.011 38.000 -0.109 0.000 1.058 365 I HN 0.271 nan 8.210 nan 0.000 0.410 366 L N 0.453 121.633 121.223 -0.071 0.000 2.141 366 L HA -0.197 4.137 4.340 -0.010 0.000 0.209 366 L C 2.270 179.123 176.870 -0.028 0.000 1.094 366 L CA 0.954 55.754 54.840 -0.067 0.000 0.763 366 L CB -0.587 41.422 42.059 -0.083 0.000 0.908 366 L HN 0.307 nan 8.230 nan 0.000 0.437 367 N N -0.446 118.249 118.700 -0.009 0.000 2.109 367 N HA -0.217 4.517 4.740 -0.010 0.000 0.188 367 N C 1.784 177.346 175.510 0.087 0.000 1.034 367 N CA 1.231 54.288 53.050 0.012 0.000 0.846 367 N CB -0.511 37.970 38.487 -0.010 0.000 1.010 367 N HN 0.364 nan 8.380 nan 0.000 0.425 368 Y N 1.296 121.563 120.300 -0.055 0.000 2.193 368 Y HA -0.206 4.338 4.550 -0.010 0.000 0.285 368 Y C 1.990 177.880 175.900 -0.015 0.000 1.166 368 Y CA 0.721 58.803 58.100 -0.031 0.000 1.181 368 Y CB 0.122 38.556 38.460 -0.044 0.000 0.976 368 Y HN -0.038 nan 8.280 nan 0.000 0.520 369 I N 0.449 121.061 120.570 0.070 0.000 2.286 369 I HA -0.257 3.907 4.170 -0.010 0.000 0.245 369 I C 2.380 178.508 176.117 0.019 0.000 1.104 369 I CA 1.231 62.518 61.300 -0.021 0.000 1.397 369 I CB -1.151 36.805 38.000 -0.073 0.000 1.072 369 I HN 0.205 nan 8.210 nan 0.000 0.417 370 K N 1.165 121.573 120.400 0.014 0.000 2.044 370 K HA -0.162 4.153 4.320 -0.010 0.000 0.210 370 K C 1.963 178.554 176.600 -0.016 0.000 1.049 370 K CA 1.764 58.046 56.287 -0.009 0.000 0.927 370 K CB -0.736 31.755 32.500 -0.015 0.000 0.713 370 K HN 0.412 nan 8.250 nan 0.000 0.443 371 G N -0.024 108.791 108.800 0.024 0.000 2.650 371 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.214 371 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.214 371 G C 1.214 176.129 174.900 0.025 0.000 1.136 371 G CA 0.280 45.376 45.100 -0.006 0.000 0.789 371 G HN 0.429 nan 8.290 nan 0.000 0.536 372 N N -0.650 118.120 118.700 0.118 0.000 2.395 372 N HA 0.056 4.791 4.740 -0.010 0.000 0.175 372 N C 1.544 177.071 175.510 0.029 0.000 1.029 372 N CA -0.083 53.089 53.050 0.203 0.000 0.897 372 N CB 0.117 38.780 38.487 0.294 0.000 0.991 372 N HN 0.114 nan 8.380 nan 0.000 0.441 373 L N 1.444 122.646 121.223 -0.035 0.000 2.418 373 L HA 0.002 4.336 4.340 -0.010 0.000 0.218 373 L C 1.913 178.693 176.870 -0.149 0.000 1.125 373 L CA 1.036 55.825 54.840 -0.086 0.000 0.835 373 L CB -0.125 41.897 42.059 -0.061 0.000 0.953 373 L HN 0.102 nan 8.230 nan 0.000 0.454 374 K N -1.558 118.707 120.400 -0.225 0.000 2.097 374 K HA -0.148 4.166 4.320 -0.010 0.000 0.206 374 K C 1.570 177.983 176.600 -0.312 0.000 1.049 374 K CA 1.300 57.420 56.287 -0.278 0.000 0.933 374 K CB -0.601 31.686 32.500 -0.356 0.000 0.717 374 K HN 0.325 nan 8.250 nan 0.000 0.442 375 H N 0.726 119.625 119.070 -0.286 0.000 2.568 375 H HA 0.028 4.578 4.556 -0.009 0.000 0.281 375 H C -0.053 175.187 175.328 -0.146 0.000 1.028 375 H CA 0.459 56.323 56.048 -0.306 0.000 1.199 375 H CB -0.214 29.101 29.762 -0.746 0.000 1.352 375 H HN -0.027 nan 8.280 nan 0.000 0.605 376 V N 3.503 123.381 119.914 -0.061 0.000 2.372 376 V HA 0.020 4.134 4.120 -0.010 0.000 0.261 376 V C 0.934 177.047 176.094 0.031 0.000 1.055 376 V CA -0.315 61.963 62.300 -0.037 0.000 0.930 376 V CB 0.422 32.153 31.823 -0.153 0.000 1.031 376 V HN 0.312 nan 8.190 nan 0.000 0.479 377 V N 0.000 119.983 119.914 0.116 0.000 2.409 377 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 377 V CA 0.000 62.348 62.300 0.081 0.000 1.235 377 V CB 0.000 31.872 31.823 0.082 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556