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 3mz4_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS QEXXXXXXXX XXYGLGYLCP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.873 176.870 0.006 0.000 1.165 14 L CA 0.000 54.845 54.840 0.008 0.000 0.813 14 L CB 0.000 42.067 42.059 0.013 0.000 0.961 15 V N -0.254 119.665 119.914 0.007 0.000 2.881 15 V HA 0.650 4.840 4.120 0.117 0.000 0.303 15 V C -2.354 173.747 176.094 0.011 0.000 1.070 15 V CA -1.294 61.009 62.300 0.005 0.000 1.074 15 V CB 0.318 32.145 31.823 0.006 0.000 1.012 15 V HN 0.719 nan 8.190 nan 0.000 0.482 16 P HA 0.240 nan 4.420 nan 0.000 0.271 16 P C -0.419 176.906 177.300 0.041 0.000 1.216 16 P CA -0.103 63.004 63.100 0.012 0.000 0.771 16 P CB 0.688 32.389 31.700 0.002 0.000 0.864 17 V N 4.616 124.552 119.914 0.036 0.000 2.555 17 V HA 0.052 4.242 4.120 0.117 0.000 0.286 17 V C -0.207 175.953 176.094 0.110 0.000 1.044 17 V CA 0.086 62.423 62.300 0.062 0.000 1.026 17 V CB -0.214 31.623 31.823 0.024 0.000 0.981 17 V HN 0.458 nan 8.190 nan 0.000 0.480 18 Y N 5.851 126.161 120.300 0.017 0.000 2.345 18 Y HA 0.503 5.115 4.550 0.104 0.000 0.331 18 Y C -0.049 175.902 175.900 0.085 0.000 0.959 18 Y CA -1.111 57.017 58.100 0.047 0.000 1.204 18 Y CB 0.896 39.424 38.460 0.113 0.000 1.135 18 Y HN 0.428 nan 8.280 nan 0.000 0.477 19 I N 7.822 128.223 120.570 -0.281 0.000 2.396 19 I HA 0.110 4.350 4.170 0.117 0.000 0.289 19 I C -0.774 175.152 176.117 -0.318 0.000 1.056 19 I CA -0.004 61.138 61.300 -0.265 0.000 1.365 19 I CB -0.064 37.773 38.000 -0.271 0.000 1.407 19 I HN 0.700 nan 8.210 nan 0.000 0.509 20 Y N 5.842 125.957 120.300 -0.309 0.000 2.565 20 Y HA 0.498 5.102 4.550 0.090 0.000 0.330 20 Y C -0.999 174.855 175.900 -0.076 0.000 1.150 20 Y CA -0.935 57.043 58.100 -0.203 0.000 1.055 20 Y CB 1.590 39.887 38.460 -0.271 0.000 1.337 20 Y HN 0.633 nan 8.280 nan 0.000 0.457 21 S N 4.340 119.359 115.700 -1.134 0.000 2.552 21 S HA 0.504 5.044 4.470 0.117 0.000 0.272 21 S C -3.014 170.998 174.600 -0.981 0.000 1.150 21 S CA -1.209 56.359 58.200 -1.053 0.000 0.849 21 S CB 2.239 65.211 63.200 -0.379 0.000 1.113 21 S HN 0.314 nan 8.310 nan 0.000 0.458 22 P HA -0.064 nan 4.420 nan 0.000 0.216 22 P C 0.973 178.210 177.300 -0.106 0.000 1.153 22 P CA 1.510 64.496 63.100 -0.189 0.000 0.858 22 P CB 0.016 31.698 31.700 -0.030 0.000 0.789 23 E N -1.811 118.335 120.200 -0.089 0.000 2.106 23 E HA -0.190 4.230 4.350 0.117 0.000 0.192 23 E C 2.020 178.634 176.600 0.022 0.000 0.984 23 E CA 0.980 57.371 56.400 -0.015 0.000 0.806 23 E CB -1.080 28.619 29.700 -0.003 0.000 0.750 23 E HN 0.388 nan 8.360 nan 0.000 0.458 24 Y N 0.311 120.519 120.300 -0.153 0.000 2.200 24 Y HA -0.232 4.388 4.550 0.116 0.000 0.290 24 Y C 2.035 177.892 175.900 -0.072 0.000 1.137 24 Y CA 0.979 59.007 58.100 -0.119 0.000 1.163 24 Y CB 0.017 38.369 38.460 -0.180 0.000 0.988 24 Y HN -0.131 nan 8.280 nan 0.000 0.518 25 V N -0.293 119.529 119.914 -0.154 0.000 2.295 25 V HA -0.323 3.867 4.120 0.117 0.000 0.246 25 V C 2.355 178.392 176.094 -0.096 0.000 1.049 25 V CA 2.144 64.363 62.300 -0.134 0.000 1.024 25 V CB -0.881 30.982 31.823 0.067 0.000 0.648 25 V HN 0.429 nan 8.190 nan 0.000 0.447 26 S N -0.444 115.233 115.700 -0.038 0.000 2.374 26 S HA -0.322 4.219 4.470 0.117 0.000 0.227 26 S C 1.895 176.456 174.600 -0.065 0.000 1.037 26 S CA 2.371 60.560 58.200 -0.018 0.000 1.024 26 S CB -0.446 62.765 63.200 0.018 0.000 0.861 26 S HN 0.540 nan 8.310 nan 0.000 0.456 27 M N 0.984 120.546 119.600 -0.063 0.000 2.065 27 M HA -0.142 4.408 4.480 0.117 0.000 0.259 27 M C 2.145 178.261 176.300 -0.306 0.000 1.069 27 M CA 1.615 56.868 55.300 -0.078 0.000 1.110 27 M CB -0.494 32.164 32.600 0.096 0.000 1.328 27 M HN 0.363 nan 8.290 nan 0.000 0.405 28 C N 0.604 119.729 119.300 -0.292 0.000 2.422 28 C HA -0.134 4.396 4.460 0.117 0.000 0.279 28 C C 2.132 177.009 174.990 -0.188 0.000 1.305 28 C CA 0.803 59.665 59.018 -0.261 0.000 1.757 28 C CB -1.401 26.133 27.740 -0.345 0.000 1.962 28 C HN 0.577 nan 8.230 nan 0.000 0.499 29 D N 1.010 121.315 120.400 -0.159 0.000 2.221 29 D HA -0.084 4.626 4.640 0.117 0.000 0.204 29 D C 2.181 178.398 176.300 -0.138 0.000 0.982 29 D CA 1.166 55.109 54.000 -0.096 0.000 0.857 29 D CB -0.295 40.486 40.800 -0.033 0.000 0.934 29 D HN 0.430 nan 8.370 nan 0.000 0.475 30 S N 0.051 115.589 115.700 -0.270 0.000 2.474 30 S HA -0.051 4.489 4.470 0.117 0.000 0.235 30 S C 0.716 175.137 174.600 -0.297 0.000 0.997 30 S CA -0.114 57.885 58.200 -0.335 0.000 0.949 30 S CB 0.171 62.992 63.200 -0.633 0.000 0.766 30 S HN 0.143 nan 8.310 nan 0.000 0.517 31 L N 2.184 123.257 121.223 -0.251 0.000 2.534 31 L HA 0.135 4.545 4.340 0.117 0.000 0.271 31 L C 1.442 178.265 176.870 -0.079 0.000 1.178 31 L CA -0.282 54.490 54.840 -0.112 0.000 0.907 31 L CB -0.579 41.488 42.059 0.014 0.000 1.164 31 L HN 0.153 nan 8.230 nan 0.000 0.482 32 A N 4.106 126.879 122.820 -0.079 0.000 2.067 32 A HA -0.127 4.263 4.320 0.117 0.000 0.219 32 A C 2.076 179.585 177.584 -0.125 0.000 1.158 32 A CA 1.074 53.054 52.037 -0.094 0.000 0.661 32 A CB -0.165 18.777 19.000 -0.096 0.000 0.801 32 A HN 0.650 nan 8.150 nan 0.000 0.452 33 K N -0.327 119.979 120.400 -0.156 0.000 2.305 33 K HA 0.152 4.542 4.320 0.117 0.000 0.199 33 K C 0.597 177.198 176.600 0.002 0.000 1.047 33 K CA 0.742 56.926 56.287 -0.172 0.000 0.976 33 K CB -0.067 32.218 32.500 -0.358 0.000 0.765 33 K HN 0.670 nan 8.250 nan 0.000 0.474 34 I N -1.726 118.846 120.570 0.003 0.000 2.931 34 I HA 0.372 4.612 4.170 0.117 0.000 0.322 34 I C -2.666 173.438 176.117 -0.022 0.000 1.446 34 I CA -2.134 59.173 61.300 0.013 0.000 0.825 34 I CB 1.248 39.263 38.000 0.025 0.000 2.195 34 I HN -0.270 nan 8.210 nan 0.000 0.608 35 P HA 0.019 nan 4.420 nan 0.000 0.264 35 P C 0.041 177.318 177.300 -0.037 0.000 1.193 35 P CA 0.538 63.616 63.100 -0.037 0.000 0.763 35 P CB 0.782 32.465 31.700 -0.028 0.000 0.810 36 K N 0.471 120.853 120.400 -0.029 0.000 3.529 36 K HA -0.251 4.139 4.320 0.117 0.000 0.313 36 K C 1.520 178.046 176.600 -0.124 0.000 1.316 36 K CA 1.071 57.340 56.287 -0.030 0.000 0.988 36 K CB -1.238 31.281 32.500 0.031 0.000 1.252 36 K HN 0.464 nan 8.250 nan 0.000 0.438 37 R N 1.083 121.526 120.500 -0.094 0.000 2.081 37 R HA -0.111 4.299 4.340 0.117 0.000 0.235 37 R C 2.292 178.570 176.300 -0.037 0.000 1.131 37 R CA 1.760 57.797 56.100 -0.105 0.000 0.960 37 R CB -0.187 30.071 30.300 -0.070 0.000 0.856 37 R HN 0.373 nan 8.270 nan 0.000 0.436 38 A N -0.088 122.747 122.820 0.025 0.000 1.902 38 A HA -0.147 4.244 4.320 0.117 0.000 0.217 38 A C 2.210 179.875 177.584 0.136 0.000 1.181 38 A CA 1.932 54.027 52.037 0.097 0.000 0.623 38 A CB -0.570 18.444 19.000 0.023 0.000 0.818 38 A HN 0.392 nan 8.150 nan 0.000 0.443 39 S N -0.638 115.117 115.700 0.091 0.000 2.382 39 S HA -0.135 4.405 4.470 0.117 0.000 0.228 39 S C 2.020 176.654 174.600 0.057 0.000 1.027 39 S CA 1.670 59.983 58.200 0.189 0.000 0.991 39 S CB -0.384 62.993 63.200 0.296 0.000 0.823 39 S HN 0.583 nan 8.310 nan 0.000 0.469 40 M N 0.326 119.733 119.600 -0.322 0.000 2.086 40 M HA -0.087 4.463 4.480 0.117 0.000 0.261 40 M C 2.136 178.430 176.300 -0.009 0.000 1.067 40 M CA 1.221 56.268 55.300 -0.421 0.000 1.116 40 M CB -0.656 31.637 32.600 -0.511 0.000 1.348 40 M HN 0.168 nan 8.290 nan 0.000 0.407 41 V N -0.375 119.565 119.914 0.043 0.000 2.261 41 V HA -0.299 3.891 4.120 0.117 0.000 0.246 41 V C 2.332 178.542 176.094 0.194 0.000 1.047 41 V CA 2.455 64.827 62.300 0.120 0.000 1.015 41 V CB -0.983 30.971 31.823 0.218 0.000 0.642 41 V HN 0.494 nan 8.190 nan 0.000 0.446 42 H N 0.999 120.194 119.070 0.208 0.000 2.353 42 H HA -0.144 4.457 4.556 0.074 0.000 0.300 42 H C 2.440 177.832 175.328 0.106 0.000 1.090 42 H CA 2.082 58.264 56.048 0.224 0.000 1.327 42 H CB -0.206 29.702 29.762 0.243 0.000 1.383 42 H HN 0.511 nan 8.280 nan 0.000 0.508 43 S N -0.531 115.193 115.700 0.041 0.000 2.428 43 S HA -0.096 4.444 4.470 0.117 0.000 0.230 43 S C 2.157 176.666 174.600 -0.152 0.000 1.014 43 S CA 0.933 59.132 58.200 -0.002 0.000 0.957 43 S CB -0.477 62.970 63.200 0.412 0.000 0.784 43 S HN 0.361 nan 8.310 nan 0.000 0.499 44 L N 1.440 122.581 121.223 -0.136 0.000 2.072 44 L HA 0.277 4.688 4.340 0.117 0.000 0.205 44 L C 2.224 179.041 176.870 -0.090 0.000 1.079 44 L CA 1.348 56.026 54.840 -0.270 0.000 0.752 44 L CB -0.611 41.377 42.059 -0.117 0.000 0.906 44 L HN 0.336 nan 8.230 nan 0.000 0.436 45 I N -0.351 120.177 120.570 -0.071 0.000 2.208 45 I HA -0.335 3.905 4.170 0.117 0.000 0.245 45 I C 2.541 178.590 176.117 -0.114 0.000 1.097 45 I CA 1.852 63.116 61.300 -0.060 0.000 1.363 45 I CB -0.305 37.652 38.000 -0.073 0.000 1.051 45 I HN 0.461 nan 8.210 nan 0.000 0.413 46 E N 1.257 121.258 120.200 -0.331 0.000 2.072 46 E HA -0.234 4.187 4.350 0.117 0.000 0.191 46 E C 2.258 178.754 176.600 -0.174 0.000 0.985 46 E CA 1.241 57.380 56.400 -0.434 0.000 0.801 46 E CB -0.052 29.201 29.700 -0.745 0.000 0.750 46 E HN 0.471 nan 8.360 nan 0.000 0.452 47 A N 0.094 122.791 122.820 -0.206 0.000 1.978 47 A HA -0.169 4.221 4.320 0.117 0.000 0.220 47 A C 1.577 179.022 177.584 -0.232 0.000 1.170 47 A CA 1.199 53.102 52.037 -0.224 0.000 0.636 47 A CB -0.731 18.029 19.000 -0.400 0.000 0.810 47 A HN 0.455 nan 8.150 nan 0.000 0.448 48 Y N -1.516 118.718 120.300 -0.110 0.000 2.529 48 Y HA 0.323 4.942 4.550 0.116 0.000 0.290 48 Y C 1.646 177.531 175.900 -0.026 0.000 1.177 48 Y CA 0.343 58.404 58.100 -0.064 0.000 1.305 48 Y CB -0.035 38.383 38.460 -0.071 0.000 1.047 48 Y HN 0.522 nan 8.280 nan 0.000 0.522 49 A N -0.681 122.221 122.820 0.138 0.000 2.952 49 A HA -0.251 4.139 4.320 0.117 0.000 0.252 49 A C 1.231 178.848 177.584 0.055 0.000 1.323 49 A CA 1.160 53.278 52.037 0.135 0.000 0.957 49 A CB -2.168 16.853 19.000 0.035 0.000 1.130 49 A HN 0.505 nan 8.150 nan 0.000 0.799 50 L N -1.054 120.228 121.223 0.098 0.000 2.291 50 L HA -0.098 4.312 4.340 0.117 0.000 0.214 50 L C 2.293 179.117 176.870 -0.077 0.000 1.120 50 L CA 1.634 56.466 54.840 -0.013 0.000 0.799 50 L CB -0.640 41.403 42.059 -0.026 0.000 0.925 50 L HN 0.915 nan 8.230 nan 0.000 0.446 51 H N -1.025 117.934 119.070 -0.185 0.000 2.491 51 H HA -0.095 4.546 4.556 0.141 0.000 0.290 51 H C 1.947 177.237 175.328 -0.063 0.000 1.050 51 H CA 0.794 56.731 56.048 -0.186 0.000 1.309 51 H CB -0.184 29.478 29.762 -0.167 0.000 1.392 51 H HN 0.151 nan 8.280 nan 0.000 0.554 52 K N 0.191 120.205 120.400 -0.644 0.000 2.439 52 K HA -0.046 4.344 4.320 0.117 0.000 0.197 52 K C 1.138 177.630 176.600 -0.180 0.000 1.041 52 K CA 1.007 57.048 56.287 -0.409 0.000 0.970 52 K CB 0.215 32.489 32.500 -0.378 0.000 0.773 52 K HN 0.589 nan 8.250 nan 0.000 0.479 53 Q N -0.566 119.152 119.800 -0.136 0.000 2.219 53 Q HA 0.239 4.649 4.340 0.117 0.000 0.209 53 Q C 0.006 175.979 176.000 -0.045 0.000 0.854 53 Q CA -0.061 55.697 55.803 -0.075 0.000 0.960 53 Q CB 0.747 29.445 28.738 -0.065 0.000 1.116 53 Q HN 0.166 nan 8.270 nan 0.000 0.500 54 M N 0.020 119.600 119.600 -0.034 0.000 2.727 54 M HA 0.437 4.987 4.480 0.117 0.000 0.300 54 M C -0.586 175.750 176.300 0.060 0.000 1.246 54 M CA -0.852 54.460 55.300 0.019 0.000 0.835 54 M CB 2.514 35.132 32.600 0.031 0.000 1.755 54 M HN -0.129 nan 8.290 nan 0.000 0.473 55 R N 1.867 122.420 120.500 0.089 0.000 2.229 55 R HA 0.446 4.856 4.340 0.117 0.000 0.332 55 R C -1.171 175.227 176.300 0.162 0.000 0.989 55 R CA -0.488 55.673 56.100 0.102 0.000 0.842 55 R CB 0.558 30.898 30.300 0.067 0.000 1.119 55 R HN 0.585 nan 8.270 nan 0.000 0.456 56 I N 5.853 126.539 120.570 0.193 0.000 2.396 56 I HA 0.153 4.393 4.170 0.117 0.000 0.289 56 I C -0.147 176.060 176.117 0.150 0.000 1.056 56 I CA -0.359 61.096 61.300 0.257 0.000 1.365 56 I CB 1.134 39.326 38.000 0.320 0.000 1.407 56 I HN 0.343 nan 8.210 nan 0.000 0.509 57 V N 6.899 126.870 119.914 0.096 0.000 2.487 57 V HA 0.259 4.449 4.120 0.117 0.000 0.298 57 V C 0.317 176.385 176.094 -0.043 0.000 1.028 57 V CA -1.099 61.211 62.300 0.018 0.000 0.860 57 V CB 2.068 33.884 31.823 -0.011 0.000 0.991 57 V HN 0.685 nan 8.190 nan 0.000 0.427 58 K N 7.455 127.821 120.400 -0.056 0.000 2.379 58 K HA 0.272 4.662 4.320 0.117 0.000 0.284 58 K C -2.212 174.287 176.600 -0.168 0.000 1.044 58 K CA -1.051 55.164 56.287 -0.121 0.000 0.974 58 K CB 0.862 33.310 32.500 -0.087 0.000 0.962 58 K HN 0.425 nan 8.250 nan 0.000 0.474 59 P HA 0.082 nan 4.420 nan 0.000 0.275 59 P C -1.198 175.971 177.300 -0.218 0.000 1.228 59 P CA -0.175 62.732 63.100 -0.321 0.000 0.786 59 P CB 0.859 32.179 31.700 -0.633 0.000 0.927 60 K N 0.927 121.228 120.400 -0.165 0.000 2.118 60 K HA 0.381 4.771 4.320 0.117 0.000 0.264 60 K C -0.227 176.307 176.600 -0.110 0.000 1.000 60 K CA -1.029 55.192 56.287 -0.110 0.000 0.929 60 K CB 0.836 33.292 32.500 -0.075 0.000 1.021 60 K HN 0.197 nan 8.250 nan 0.000 0.463 61 V N 1.949 121.821 119.914 -0.070 0.000 2.530 61 V HA 0.115 4.305 4.120 0.117 0.000 0.282 61 V C 0.454 176.520 176.094 -0.047 0.000 1.048 61 V CA -0.616 61.651 62.300 -0.055 0.000 0.997 61 V CB 0.921 32.729 31.823 -0.024 0.000 0.987 61 V HN 0.878 nan 8.190 nan 0.000 0.477 62 A N 4.705 127.489 122.820 -0.060 0.000 2.477 62 A HA 0.474 4.865 4.320 0.117 0.000 0.246 62 A C 0.813 178.390 177.584 -0.013 0.000 1.078 62 A CA 0.170 52.184 52.037 -0.039 0.000 0.770 62 A CB 0.082 19.054 19.000 -0.046 0.000 1.011 62 A HN 1.126 nan 8.150 nan 0.000 0.494 63 S N 2.574 118.284 115.700 0.017 0.000 2.645 63 S HA 0.306 4.846 4.470 0.117 0.000 0.266 63 S C 1.133 175.780 174.600 0.077 0.000 1.258 63 S CA 0.171 58.400 58.200 0.048 0.000 0.990 63 S CB 0.473 63.698 63.200 0.041 0.000 0.967 63 S HN 0.729 nan 8.310 nan 0.000 0.556 64 M N 1.141 120.812 119.600 0.118 0.000 2.082 64 M HA -0.125 4.425 4.480 0.117 0.000 0.258 64 M C 1.950 178.314 176.300 0.107 0.000 1.069 64 M CA 1.970 57.356 55.300 0.144 0.000 1.102 64 M CB -1.097 31.579 32.600 0.128 0.000 1.336 64 M HN 0.913 nan 8.290 nan 0.000 0.404 65 E N -0.789 119.458 120.200 0.078 0.000 2.106 65 E HA -0.208 4.212 4.350 0.117 0.000 0.192 65 E C 1.984 178.628 176.600 0.075 0.000 0.984 65 E CA 1.416 57.857 56.400 0.069 0.000 0.806 65 E CB -0.239 29.491 29.700 0.050 0.000 0.750 65 E HN 0.643 nan 8.360 nan 0.000 0.458 66 E N 0.570 120.810 120.200 0.067 0.000 2.058 66 E HA -0.210 4.210 4.350 0.117 0.000 0.194 66 E C 2.084 178.746 176.600 0.104 0.000 0.997 66 E CA 1.302 57.743 56.400 0.069 0.000 0.801 66 E CB -0.108 29.619 29.700 0.045 0.000 0.746 66 E HN 0.272 nan 8.360 nan 0.000 0.450 67 M N 0.058 119.730 119.600 0.120 0.000 2.229 67 M HA -0.091 4.459 4.480 0.117 0.000 0.264 67 M C 2.255 178.700 176.300 0.241 0.000 1.063 67 M CA 1.084 56.502 55.300 0.196 0.000 1.114 67 M CB -0.033 32.663 32.600 0.160 0.000 1.387 67 M HN 0.079 nan 8.290 nan 0.000 0.420 68 A N 0.227 123.148 122.820 0.168 0.000 2.206 68 A HA -0.057 4.333 4.320 0.117 0.000 0.211 68 A C 2.065 179.714 177.584 0.109 0.000 1.158 68 A CA 1.435 53.554 52.037 0.138 0.000 0.761 68 A CB -1.049 18.011 19.000 0.100 0.000 0.801 68 A HN 0.593 nan 8.150 nan 0.000 0.473 69 T N -4.218 110.411 114.554 0.125 0.000 2.977 69 T HA -0.078 4.342 4.350 0.117 0.000 0.271 69 T C 1.222 176.020 174.700 0.163 0.000 1.105 69 T CA 1.535 63.707 62.100 0.119 0.000 1.116 69 T CB -0.285 68.650 68.868 0.111 0.000 0.878 69 T HN 0.439 nan 8.240 nan 0.000 0.509 70 F N 0.757 120.682 119.950 -0.042 0.000 2.421 70 F HA 0.355 4.951 4.527 0.116 0.000 0.270 70 F C 0.806 176.492 175.800 -0.190 0.000 0.894 70 F CA -0.864 57.031 58.000 -0.174 0.000 1.128 70 F CB 0.205 39.020 39.000 -0.308 0.000 1.011 70 F HN 0.061 nan 8.300 nan 0.000 0.788 71 H N 1.811 120.781 119.070 -0.167 0.000 2.707 71 H HA 0.240 4.867 4.556 0.117 0.000 0.359 71 H C 0.399 175.674 175.328 -0.087 0.000 1.113 71 H CA 0.734 56.646 56.048 -0.227 0.000 1.422 71 H CB 0.806 30.612 29.762 0.074 0.000 1.443 71 H HN 0.181 nan 8.280 nan 0.000 0.591 72 T N -0.646 113.938 114.554 0.051 0.000 2.898 72 T HA 0.001 4.421 4.350 0.117 0.000 0.301 72 T C 1.102 175.867 174.700 0.108 0.000 1.049 72 T CA -0.795 61.340 62.100 0.058 0.000 1.095 72 T CB 0.941 69.841 68.868 0.053 0.000 0.976 72 T HN 0.436 nan 8.240 nan 0.000 0.539 73 D N 1.317 121.759 120.400 0.070 0.000 2.144 73 D HA -0.086 4.625 4.640 0.117 0.000 0.199 73 D C 2.295 178.612 176.300 0.029 0.000 0.984 73 D CA 1.485 55.518 54.000 0.056 0.000 0.834 73 D CB -0.335 40.490 40.800 0.042 0.000 0.955 73 D HN 0.775 nan 8.370 nan 0.000 0.465 74 A N 0.484 123.327 122.820 0.040 0.000 1.902 74 A HA -0.222 4.168 4.320 0.117 0.000 0.217 74 A C 2.151 179.610 177.584 -0.208 0.000 1.181 74 A CA 1.181 53.229 52.037 0.017 0.000 0.623 74 A CB -0.995 18.092 19.000 0.145 0.000 0.818 74 A HN 0.317 nan 8.150 nan 0.000 0.443 75 Y N 0.649 120.739 120.300 -0.349 0.000 2.145 75 Y HA -0.184 4.436 4.550 0.116 0.000 0.286 75 Y C 1.954 177.685 175.900 -0.281 0.000 1.145 75 Y CA 1.926 59.665 58.100 -0.601 0.000 1.148 75 Y CB -0.418 37.893 38.460 -0.248 0.000 0.981 75 Y HN 0.211 nan 8.280 nan 0.000 0.507 76 L N -0.126 120.989 121.223 -0.180 0.000 2.046 76 L HA -0.271 4.139 4.340 0.117 0.000 0.208 76 L C 2.536 179.325 176.870 -0.135 0.000 1.077 76 L CA 1.770 56.547 54.840 -0.105 0.000 0.747 76 L CB -0.645 41.487 42.059 0.122 0.000 0.896 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 Q N -1.289 118.426 119.800 -0.141 0.000 2.119 77 Q HA -0.230 4.180 4.340 0.117 0.000 0.201 77 Q C 2.116 178.009 176.000 -0.178 0.000 0.972 77 Q CA 1.445 57.156 55.803 -0.153 0.000 0.847 77 Q CB -0.102 28.588 28.738 -0.080 0.000 0.903 77 Q HN 0.482 nan 8.270 nan 0.000 0.433 78 H N 0.584 119.478 119.070 -0.294 0.000 2.321 78 H HA -0.078 4.549 4.556 0.117 0.000 0.300 78 H C 1.898 177.079 175.328 -0.245 0.000 1.087 78 H CA 1.415 57.318 56.048 -0.242 0.000 1.319 78 H CB -0.203 29.385 29.762 -0.289 0.000 1.379 78 H HN 0.136 nan 8.280 nan 0.000 0.501 79 L N 0.276 121.296 121.223 -0.339 0.000 2.021 79 L HA -0.315 4.095 4.340 0.117 0.000 0.215 79 L C 2.496 179.280 176.870 -0.144 0.000 1.074 79 L CA 2.207 56.908 54.840 -0.232 0.000 0.760 79 L CB -0.509 41.388 42.059 -0.271 0.000 0.889 79 L HN 0.524 nan 8.230 nan 0.000 0.433 80 Q N -0.207 119.413 119.800 -0.300 0.000 2.084 80 Q HA -0.302 4.108 4.340 0.117 0.000 0.202 80 Q C 2.198 177.956 176.000 -0.404 0.000 0.978 80 Q CA 2.172 57.578 55.803 -0.662 0.000 0.844 80 Q CB 0.042 28.166 28.738 -1.024 0.000 0.898 80 Q HN 0.383 nan 8.270 nan 0.000 0.426 81 K N -0.158 120.038 120.400 -0.339 0.000 1.973 81 K HA -0.168 4.223 4.320 0.117 0.000 0.212 81 K C 2.007 178.458 176.600 -0.249 0.000 1.047 81 K CA 1.923 58.045 56.287 -0.274 0.000 0.937 81 K CB -0.382 31.965 32.500 -0.254 0.000 0.721 81 K HN 0.253 nan 8.250 nan 0.000 0.440 82 V N -0.791 118.934 119.914 -0.315 0.000 2.546 82 V HA -0.222 3.968 4.120 0.117 0.000 0.254 82 V C 2.133 178.147 176.094 -0.134 0.000 1.076 82 V CA 2.352 64.525 62.300 -0.210 0.000 1.087 82 V CB -0.909 30.790 31.823 -0.207 0.000 0.674 82 V HN 0.409 nan 8.190 nan 0.000 0.470 83 S N -0.428 115.186 115.700 -0.144 0.000 2.399 83 S HA -0.202 4.338 4.470 0.117 0.000 0.231 83 S C 2.082 176.611 174.600 -0.118 0.000 1.022 83 S CA 1.698 59.830 58.200 -0.113 0.000 0.983 83 S CB -0.356 62.800 63.200 -0.073 0.000 0.803 83 S HN 0.804 nan 8.310 nan 0.000 0.480 84 Q N 0.898 120.615 119.800 -0.139 0.000 2.079 84 Q HA -0.062 4.348 4.340 0.117 0.000 0.200 84 Q C 1.095 177.043 176.000 -0.085 0.000 0.974 84 Q CA 0.919 56.650 55.803 -0.119 0.000 0.840 84 Q CB -0.319 28.340 28.738 -0.132 0.000 0.898 84 Q HN 0.833 nan 8.270 nan 0.000 0.430 97 G N 0.825 109.748 108.800 0.204 0.000 2.143 97 G HA2 -0.304 3.726 3.960 0.117 0.000 0.249 97 G HA3 -0.304 3.726 3.960 0.117 0.000 0.249 97 G C 0.234 175.223 174.900 0.147 0.000 0.981 97 G CA 0.321 45.506 45.100 0.142 0.000 0.665 97 G HN 0.321 nan 8.290 nan 0.000 0.528 98 L N 1.562 122.914 121.223 0.214 0.000 2.873 98 L HA 0.497 4.907 4.340 0.117 0.000 0.236 98 L C 1.649 178.619 176.870 0.167 0.000 1.375 98 L CA 0.210 55.182 54.840 0.220 0.000 1.239 98 L CB -0.391 41.864 42.059 0.328 0.000 1.603 98 L HN 0.323 nan 8.230 nan 0.000 0.430 99 G N -1.362 107.513 108.800 0.125 0.000 3.134 99 G HA2 -0.030 4.000 3.960 0.117 0.000 0.158 99 G HA3 -0.030 4.000 3.960 0.117 0.000 0.158 99 G C 0.427 175.411 174.900 0.140 0.000 1.334 99 G CA -0.184 44.995 45.100 0.131 0.000 1.001 99 G HN 0.111 nan 8.290 nan 0.000 0.600 100 Y N 0.564 120.880 120.300 0.027 0.000 2.114 100 Y HA -0.114 4.507 4.550 0.119 0.000 0.282 100 Y C 2.636 178.560 175.900 0.040 0.000 1.165 100 Y CA 1.888 60.001 58.100 0.021 0.000 1.148 100 Y CB -0.165 38.296 38.460 0.002 0.000 0.972 100 Y HN 0.092 nan 8.280 nan 0.000 0.504 101 L N -2.044 119.229 121.223 0.083 0.000 2.341 101 L HA -0.050 4.360 4.340 0.117 0.000 0.214 101 L C 0.686 177.616 176.870 0.101 0.000 1.115 101 L CA 0.337 55.236 54.840 0.098 0.000 0.820 101 L CB -0.148 41.843 42.059 -0.114 0.000 0.944 101 L HN 0.168 nan 8.230 nan 0.000 0.452 102 C N 0.945 120.243 119.300 -0.004 0.000 3.276 102 C HA 0.330 4.860 4.460 0.117 0.000 0.226 102 C C -2.202 172.873 174.990 0.141 0.000 1.502 102 C CA -1.409 57.546 59.018 -0.105 0.000 1.488 102 C CB -0.109 27.419 27.740 -0.353 0.000 2.014 102 C HN 0.081 nan 8.230 nan 0.000 0.492 103 P HA 0.188 nan 4.420 nan 0.000 0.271 103 P C -0.214 177.241 177.300 0.258 0.000 1.216 103 P CA 0.613 63.811 63.100 0.163 0.000 0.776 103 P CB 0.778 32.516 31.700 0.063 0.000 0.881 104 A N 3.086 126.028 122.820 0.204 0.000 2.666 104 A HA 0.400 4.790 4.320 0.117 0.000 0.301 104 A C 0.869 178.491 177.584 0.063 0.000 1.470 104 A CA 0.017 52.144 52.037 0.151 0.000 1.159 104 A CB -1.218 17.852 19.000 0.116 0.000 1.116 104 A HN 0.607 nan 8.150 nan 0.000 0.548 105 T N -0.080 114.493 114.554 0.031 0.000 2.936 105 T HA 0.490 4.910 4.350 0.117 0.000 0.282 105 T C 0.045 174.730 174.700 -0.025 0.000 1.003 105 T CA -0.810 61.295 62.100 0.009 0.000 1.005 105 T CB 0.937 69.820 68.868 0.027 0.000 1.097 105 T HN 0.631 nan 8.240 nan 0.000 0.532 106 E N -0.193 119.999 120.200 -0.013 0.000 2.417 106 E HA 0.356 4.776 4.350 0.117 0.000 0.261 106 E C 1.312 177.854 176.600 -0.096 0.000 1.000 106 E CA 0.891 57.265 56.400 -0.043 0.000 0.919 106 E CB -0.468 29.221 29.700 -0.019 0.000 0.955 106 E HN 1.095 nan 8.360 nan 0.000 0.455 107 G N 4.194 112.879 108.800 -0.192 0.000 2.176 107 G HA2 -0.312 3.718 3.960 0.117 0.000 0.253 107 G HA3 -0.312 3.718 3.960 0.117 0.000 0.253 107 G C 0.692 175.209 174.900 -0.639 0.000 0.979 107 G CA 0.267 45.109 45.100 -0.430 0.000 0.641 107 G HN 0.638 nan 8.290 nan 0.000 0.530 108 I N 0.288 120.665 120.570 -0.321 0.000 2.335 108 I HA 0.031 4.271 4.170 0.117 0.000 0.251 108 I C 2.180 178.181 176.117 -0.194 0.000 1.129 108 I CA 1.958 63.099 61.300 -0.265 0.000 1.402 108 I CB -0.444 37.277 38.000 -0.465 0.000 1.069 108 I HN 0.366 nan 8.210 nan 0.000 0.424 109 F N 1.431 121.228 119.950 -0.255 0.000 2.095 109 F HA -0.296 4.302 4.527 0.117 0.000 0.298 109 F C 2.243 177.956 175.800 -0.146 0.000 1.104 109 F CA 2.257 60.155 58.000 -0.170 0.000 1.232 109 F CB -0.402 38.495 39.000 -0.171 0.000 0.987 109 F HN 0.182 nan 8.300 nan 0.000 0.475 110 D N -0.883 119.443 120.400 -0.123 0.000 2.149 110 D HA -0.180 4.531 4.640 0.117 0.000 0.201 110 D C 2.138 178.362 176.300 -0.127 0.000 0.972 110 D CA 1.245 55.151 54.000 -0.158 0.000 0.835 110 D CB -0.572 40.139 40.800 -0.149 0.000 0.966 110 D HN 0.342 nan 8.370 nan 0.000 0.476 111 Y N 1.739 122.020 120.300 -0.032 0.000 2.181 111 Y HA -0.074 4.549 4.550 0.121 0.000 0.288 111 Y C 2.616 178.479 175.900 -0.061 0.000 1.146 111 Y CA 0.226 58.322 58.100 -0.006 0.000 1.164 111 Y CB -1.198 37.298 38.460 0.060 0.000 0.982 111 Y HN -0.081 nan 8.280 nan 0.000 0.515 112 A N 0.346 123.189 122.820 0.038 0.000 1.858 112 A HA -0.110 4.280 4.320 0.117 0.000 0.216 112 A C 2.555 180.005 177.584 -0.224 0.000 1.190 112 A CA 2.159 54.150 52.037 -0.076 0.000 0.617 112 A CB -1.341 17.666 19.000 0.012 0.000 0.827 112 A HN 0.382 nan 8.150 nan 0.000 0.443 113 A N -0.191 122.428 122.820 -0.335 0.000 1.948 113 A HA 0.061 4.451 4.320 0.117 0.000 0.220 113 A C 2.486 179.987 177.584 -0.138 0.000 1.177 113 A CA 2.407 54.272 52.037 -0.286 0.000 0.636 113 A CB -1.025 17.746 19.000 -0.382 0.000 0.815 113 A HN 1.130 nan 8.150 nan 0.000 0.449 114 A N -0.447 122.336 122.820 -0.063 0.000 1.902 114 A HA -0.050 4.340 4.320 0.117 0.000 0.217 114 A C 2.118 179.741 177.584 0.064 0.000 1.181 114 A CA 1.601 53.667 52.037 0.048 0.000 0.623 114 A CB -0.507 18.606 19.000 0.189 0.000 0.818 114 A HN 0.484 nan 8.150 nan 0.000 0.443 115 I N -0.532 120.024 120.570 -0.024 0.000 2.406 115 I HA -0.081 4.159 4.170 0.117 0.000 0.249 115 I C 2.668 178.663 176.117 -0.202 0.000 1.122 115 I CA 0.922 62.155 61.300 -0.113 0.000 1.431 115 I CB -0.435 37.255 38.000 -0.518 0.000 1.087 115 I HN 0.366 nan 8.210 nan 0.000 0.424 116 G N 0.469 109.142 108.800 -0.211 0.000 2.446 116 G HA2 -0.236 3.794 3.960 0.117 0.000 0.217 116 G HA3 -0.236 3.794 3.960 0.117 0.000 0.217 116 G C 1.748 176.588 174.900 -0.100 0.000 1.168 116 G CA 0.910 45.938 45.100 -0.121 0.000 0.771 116 G HN 0.493 nan 8.290 nan 0.000 0.551 117 G N 0.872 109.605 108.800 -0.112 0.000 2.408 117 G HA2 0.098 4.128 3.960 0.117 0.000 0.217 117 G HA3 0.098 4.128 3.960 0.117 0.000 0.217 117 G C 2.028 176.825 174.900 -0.172 0.000 1.150 117 G CA 1.440 46.470 45.100 -0.116 0.000 0.776 117 G HN 0.661 nan 8.290 nan 0.000 0.542 118 A N 0.320 122.988 122.820 -0.253 0.000 1.902 118 A HA -0.009 4.381 4.320 0.117 0.000 0.217 118 A C 2.518 179.970 177.584 -0.220 0.000 1.181 118 A CA 2.414 54.230 52.037 -0.368 0.000 0.623 118 A CB -0.836 17.785 19.000 -0.632 0.000 0.818 118 A HN 0.282 nan 8.150 nan 0.000 0.443 119 T N 0.096 114.559 114.554 -0.150 0.000 2.812 119 T HA -0.014 4.406 4.350 0.117 0.000 0.264 119 T C 1.786 176.444 174.700 -0.070 0.000 1.042 119 T CA 1.262 63.302 62.100 -0.100 0.000 1.140 119 T CB -0.365 68.461 68.868 -0.070 0.000 0.870 119 T HN 0.402 nan 8.240 nan 0.000 0.445 120 I N 1.282 121.814 120.570 -0.062 0.000 2.208 120 I HA -0.222 4.018 4.170 0.117 0.000 0.245 120 I C 2.658 178.748 176.117 -0.046 0.000 1.097 120 I CA 1.216 62.494 61.300 -0.037 0.000 1.363 120 I CB -0.573 37.410 38.000 -0.028 0.000 1.051 120 I HN 0.253 nan 8.210 nan 0.000 0.413 121 T N 0.540 115.045 114.554 -0.082 0.000 2.788 121 T HA -0.131 4.289 4.350 0.117 0.000 0.268 121 T C 2.017 176.675 174.700 -0.069 0.000 1.044 121 T CA 1.358 63.408 62.100 -0.083 0.000 1.139 121 T CB -0.273 68.517 68.868 -0.130 0.000 0.867 121 T HN 0.488 nan 8.240 nan 0.000 0.454 122 A N 1.417 124.186 122.820 -0.085 0.000 1.902 122 A HA 0.183 4.573 4.320 0.117 0.000 0.217 122 A C 2.638 180.206 177.584 -0.027 0.000 1.181 122 A CA 1.742 53.737 52.037 -0.070 0.000 0.623 122 A CB -1.050 17.890 19.000 -0.099 0.000 0.818 122 A HN 0.498 nan 8.150 nan 0.000 0.443 123 A N -0.985 121.828 122.820 -0.011 0.000 1.933 123 A HA -0.194 4.196 4.320 0.117 0.000 0.218 123 A C 2.147 179.761 177.584 0.049 0.000 1.175 123 A CA 2.108 54.165 52.037 0.033 0.000 0.628 123 A CB -0.485 18.539 19.000 0.039 0.000 0.814 123 A HN 0.527 nan 8.150 nan 0.000 0.444 124 Q N -0.394 119.417 119.800 0.018 0.000 2.079 124 Q HA -0.142 4.268 4.340 0.117 0.000 0.200 124 Q C 1.993 178.006 176.000 0.021 0.000 0.974 124 Q CA 2.147 57.960 55.803 0.016 0.000 0.840 124 Q CB -0.974 27.761 28.738 -0.004 0.000 0.898 124 Q HN 0.643 nan 8.270 nan 0.000 0.430 125 C N -0.267 119.040 119.300 0.012 0.000 2.413 125 C HA -0.122 4.408 4.460 0.117 0.000 0.277 125 C C 2.512 177.531 174.990 0.047 0.000 1.265 125 C CA 0.752 59.781 59.018 0.018 0.000 1.752 125 C CB -1.189 26.552 27.740 0.002 0.000 1.998 125 C HN 0.526 nan 8.230 nan 0.000 0.489 126 L N -0.052 121.215 121.223 0.074 0.000 2.109 126 L HA -0.079 4.331 4.340 0.117 0.000 0.207 126 L C 2.447 179.456 176.870 0.231 0.000 1.086 126 L CA 1.264 56.188 54.840 0.139 0.000 0.760 126 L CB -0.474 41.667 42.059 0.135 0.000 0.910 126 L HN 0.324 nan 8.230 nan 0.000 0.437 127 I N 0.184 120.858 120.570 0.173 0.000 2.208 127 I HA -0.318 3.922 4.170 0.117 0.000 0.245 127 I C 1.362 177.484 176.117 0.008 0.000 1.097 127 I CA 1.360 62.690 61.300 0.049 0.000 1.363 127 I CB -0.266 37.728 38.000 -0.010 0.000 1.051 127 I HN 0.306 nan 8.210 nan 0.000 0.413 128 D N 0.774 121.190 120.400 0.025 0.000 2.324 128 D HA 0.060 4.770 4.640 0.117 0.000 0.235 128 D C 1.569 177.886 176.300 0.028 0.000 1.095 128 D CA 0.838 54.845 54.000 0.011 0.000 0.871 128 D CB -0.028 40.777 40.800 0.007 0.000 0.906 128 D HN 0.457 nan 8.370 nan 0.000 0.522 129 G N 1.649 110.485 108.800 0.060 0.000 2.212 129 G HA2 -0.427 3.603 3.960 0.117 0.000 0.267 129 G HA3 -0.427 3.603 3.960 0.117 0.000 0.267 129 G C 1.020 175.948 174.900 0.047 0.000 1.002 129 G CA 0.865 46.006 45.100 0.069 0.000 0.729 129 G HN 0.384 nan 8.290 nan 0.000 0.517 130 M N -0.654 118.969 119.600 0.039 0.000 2.143 130 M HA -0.068 4.482 4.480 0.117 0.000 0.258 130 M C 1.486 177.803 176.300 0.029 0.000 1.071 130 M CA 2.478 57.795 55.300 0.029 0.000 1.088 130 M CB -0.240 32.374 32.600 0.023 0.000 1.360 130 M HN 1.025 nan 8.290 nan 0.000 0.404 131 C N -2.943 116.378 119.300 0.035 0.000 3.321 131 C HA 0.510 5.040 4.460 0.117 0.000 0.329 131 C C 0.504 175.511 174.990 0.029 0.000 1.394 131 C CA -1.173 57.861 59.018 0.026 0.000 1.291 131 C CB 1.452 29.203 27.740 0.017 0.000 1.606 131 C HN 0.197 nan 8.230 nan 0.000 0.463 132 K N 0.166 120.574 120.400 0.014 0.000 2.354 132 K HA 0.343 4.733 4.320 0.117 0.000 0.194 132 K C -0.009 176.579 176.600 -0.021 0.000 1.045 132 K CA 0.574 56.863 56.287 0.003 0.000 1.026 132 K CB 0.485 32.986 32.500 0.002 0.000 0.866 132 K HN 0.641 nan 8.250 nan 0.000 0.530 133 V N 0.976 120.876 119.914 -0.024 0.000 2.638 133 V HA 0.622 4.813 4.120 0.117 0.000 0.306 133 V C -0.994 175.072 176.094 -0.048 0.000 1.052 133 V CA -1.300 60.972 62.300 -0.047 0.000 0.885 133 V CB 1.761 33.551 31.823 -0.054 0.000 0.999 133 V HN 0.103 nan 8.190 nan 0.000 0.424 134 A N 5.766 128.541 122.820 -0.074 0.000 2.356 134 A HA 0.922 5.312 4.320 0.117 0.000 0.310 134 A C -0.947 176.539 177.584 -0.164 0.000 1.075 134 A CA -0.497 51.490 52.037 -0.083 0.000 0.746 134 A CB 1.014 19.977 19.000 -0.061 0.000 1.221 134 A HN 0.773 nan 8.150 nan 0.000 0.443 135 I N 2.356 122.815 120.570 -0.185 0.000 2.339 135 I HA 0.324 4.564 4.170 0.117 0.000 0.290 135 I C -0.240 175.659 176.117 -0.362 0.000 0.994 135 I CA -0.535 60.540 61.300 -0.375 0.000 1.191 135 I CB 1.808 39.580 38.000 -0.379 0.000 1.343 135 I HN 0.643 nan 8.210 nan 0.000 0.458 136 N N 5.645 124.099 118.700 -0.411 0.000 2.664 136 N HA 0.224 5.034 4.740 0.117 0.000 0.257 136 N C 0.024 175.420 175.510 -0.189 0.000 1.108 136 N CA -0.603 52.306 53.050 -0.235 0.000 0.822 136 N CB 0.535 38.934 38.487 -0.147 0.000 1.199 136 N HN 0.558 nan 8.380 nan 0.000 0.529 137 W N 1.633 122.882 121.300 -0.085 0.000 2.392 137 W HA -0.046 4.681 4.660 0.112 0.000 0.279 137 W C 1.545 177.949 176.519 -0.190 0.000 1.225 137 W CA 0.228 57.412 57.345 -0.268 0.000 1.233 137 W CB 0.385 29.802 29.460 -0.073 0.000 1.122 137 W HN 0.434 nan 8.180 nan 0.000 0.561 138 S N -0.474 115.360 115.700 0.223 0.000 2.593 138 S HA 0.135 4.675 4.470 0.117 0.000 0.217 138 S C 1.168 175.855 174.600 0.145 0.000 0.966 138 S CA 0.352 58.674 58.200 0.203 0.000 0.914 138 S CB -0.306 62.940 63.200 0.076 0.000 0.776 138 S HN 0.236 nan 8.310 nan 0.000 0.523 139 G N 0.158 108.997 108.800 0.065 0.000 2.509 139 G HA2 0.483 4.513 3.960 0.117 0.000 0.269 139 G HA3 0.483 4.513 3.960 0.117 0.000 0.269 139 G C 0.694 175.674 174.900 0.134 0.000 1.416 139 G CA -0.077 45.016 45.100 -0.012 0.000 1.052 139 G HN 0.712 nan 8.290 nan 0.000 0.542 140 G N -2.729 106.158 108.800 0.146 0.000 2.141 140 G HA2 -0.182 3.848 3.960 0.117 0.000 0.195 140 G HA3 -0.182 3.848 3.960 0.117 0.000 0.195 140 G C -0.029 175.065 174.900 0.323 0.000 1.012 140 G CA 0.138 45.358 45.100 0.200 0.000 0.696 140 G HN 0.480 nan 8.290 nan 0.000 0.508 141 W N 2.506 123.873 121.300 0.113 0.000 1.371 141 W HA 0.400 5.128 4.660 0.113 0.000 0.482 141 W C 1.619 178.267 176.519 0.215 0.000 0.640 141 W CA -0.220 57.229 57.345 0.173 0.000 2.164 141 W CB -1.465 28.124 29.460 0.215 0.000 1.613 141 W HN 0.686 nan 8.180 nan 0.000 0.212 142 H N -2.227 116.931 119.070 0.147 0.000 2.547 142 H HA -0.036 4.591 4.556 0.118 0.000 0.272 142 H C 1.211 176.525 175.328 -0.023 0.000 0.989 142 H CA 0.872 56.935 56.048 0.025 0.000 1.214 142 H CB 0.192 29.972 29.762 0.030 0.000 1.389 142 H HN 0.193 nan 8.280 nan 0.000 0.577 143 H N 1.265 120.480 119.070 0.241 0.000 2.525 143 H HA 0.335 4.961 4.556 0.117 0.000 0.275 143 H C 1.133 176.519 175.328 0.096 0.000 0.984 143 H CA 0.454 56.529 56.048 0.046 0.000 1.264 143 H CB -0.041 29.768 29.762 0.078 0.000 1.432 143 H HN 0.476 nan 8.280 nan 0.000 0.549 144 A N 2.374 125.374 122.820 0.300 0.000 2.462 144 A HA 0.231 4.621 4.320 0.117 0.000 0.243 144 A C 0.495 178.265 177.584 0.310 0.000 1.076 144 A CA -0.083 52.131 52.037 0.296 0.000 0.773 144 A CB 0.522 19.771 19.000 0.415 0.000 1.010 144 A HN 0.057 nan 8.150 nan 0.000 0.493 145 K N 1.080 121.601 120.400 0.201 0.000 2.245 145 K HA 0.245 4.635 4.320 0.117 0.000 0.234 145 K C 1.167 177.741 176.600 -0.043 0.000 1.021 145 K CA -0.479 55.895 56.287 0.146 0.000 0.898 145 K CB 1.055 33.571 32.500 0.027 0.000 1.163 145 K HN 0.781 nan 8.250 nan 0.000 0.459 146 K N 0.139 120.281 120.400 -0.430 0.000 2.103 146 K HA -0.181 4.209 4.320 0.117 0.000 0.207 146 K C 0.180 176.554 176.600 -0.377 0.000 1.048 146 K CA 2.289 57.990 56.287 -0.976 0.000 0.930 146 K CB -0.045 31.871 32.500 -0.973 0.000 0.716 146 K HN 0.570 nan 8.250 nan 0.000 0.444 147 D N 0.020 120.263 120.400 -0.261 0.000 2.673 147 D HA 0.069 4.779 4.640 0.117 0.000 0.278 147 D C -0.820 175.384 176.300 -0.160 0.000 1.393 147 D CA -0.549 53.358 54.000 -0.154 0.000 0.805 147 D CB 0.140 40.981 40.800 0.067 0.000 1.110 147 D HN 0.563 nan 8.370 nan 0.000 0.476 148 E N -0.000 119.956 120.200 -0.407 0.000 2.388 148 E HA 0.538 4.959 4.350 0.117 0.000 0.289 148 E C -1.398 175.095 176.600 -0.178 0.000 0.944 148 E CA -1.109 55.183 56.400 -0.180 0.000 0.792 148 E CB 1.509 31.217 29.700 0.015 0.000 1.239 148 E HN 0.032 nan 8.360 nan 0.000 0.412 149 A N 2.487 125.315 122.820 0.014 0.000 2.425 149 A HA 0.532 4.923 4.320 0.117 0.000 0.242 149 A C -0.016 177.568 177.584 -0.000 0.000 1.077 149 A CA 0.393 52.456 52.037 0.044 0.000 0.781 149 A CB 0.917 19.948 19.000 0.051 0.000 1.020 149 A HN 0.581 nan 8.150 nan 0.000 0.494 150 S N 0.132 115.818 115.700 -0.023 0.000 2.543 150 S HA 0.525 5.065 4.470 0.117 0.000 0.273 150 S C 0.068 174.633 174.600 -0.058 0.000 1.152 150 S CA 0.672 58.875 58.200 0.005 0.000 0.910 150 S CB 0.704 63.959 63.200 0.091 0.000 1.105 150 S HN 2.690 nan 8.310 nan 0.000 0.465 151 G N 3.359 111.984 108.800 -0.291 0.000 2.338 151 G HA2 -0.251 3.779 3.960 0.117 0.000 0.296 151 G HA3 -0.251 3.779 3.960 0.117 0.000 0.296 151 G C 0.527 175.111 174.900 -0.528 0.000 1.040 151 G CA 0.490 45.125 45.100 -0.776 0.000 1.004 151 G HN 1.593 nan 8.290 nan 0.000 0.509 152 F N -4.469 115.273 119.950 -0.346 0.000 2.748 152 F HA -0.321 4.276 4.527 0.118 0.000 0.370 152 F C 1.350 176.830 175.800 -0.533 0.000 0.620 152 F CA 0.241 58.015 58.000 -0.377 0.000 1.233 152 F CB -1.967 36.878 39.000 -0.258 0.000 1.708 152 F HN 0.531 nan 8.300 nan 0.000 0.298 153 C N 1.033 120.180 119.300 -0.255 0.000 2.265 153 C HA 0.381 4.911 4.460 0.117 0.000 0.332 153 C C 1.128 176.106 174.990 -0.019 0.000 1.248 153 C CA -0.284 58.624 59.018 -0.183 0.000 1.727 153 C CB -0.360 27.482 27.740 0.170 0.000 2.348 153 C HN 0.300 nan 8.230 nan 0.000 0.519 154 Y N 1.628 122.092 120.300 0.273 0.000 2.449 154 Y HA 0.476 5.097 4.550 0.117 0.000 0.254 154 Y C 0.375 176.529 175.900 0.424 0.000 1.140 154 Y CA -0.097 58.243 58.100 0.399 0.000 1.272 154 Y CB 0.134 38.821 38.460 0.378 0.000 1.114 154 Y HN 0.524 nan 8.280 nan 0.000 0.525 155 L N 0.119 121.752 121.223 0.684 0.000 2.549 155 L HA 0.376 4.786 4.340 0.117 0.000 0.259 155 L C -1.248 175.993 176.870 0.619 0.000 0.934 155 L CA -0.602 54.494 54.840 0.427 0.000 0.865 155 L CB 1.614 43.832 42.059 0.266 0.000 1.352 155 L HN -0.160 nan 8.230 nan 0.000 0.410 156 N N 3.005 122.162 118.700 0.762 0.000 2.719 156 N HA 0.077 4.887 4.740 0.117 0.000 0.243 156 N C 0.392 176.051 175.510 0.247 0.000 1.104 156 N CA 0.073 53.388 53.050 0.441 0.000 0.981 156 N CB 0.623 39.266 38.487 0.260 0.000 1.290 156 N HN 0.773 nan 8.380 nan 0.000 0.513 157 D N 2.134 122.635 120.400 0.168 0.000 2.178 157 D HA -0.169 4.541 4.640 0.117 0.000 0.201 157 D C 1.298 177.620 176.300 0.037 0.000 0.980 157 D CA 0.635 54.662 54.000 0.045 0.000 0.842 157 D CB -0.062 40.687 40.800 -0.086 0.000 0.948 157 D HN 0.376 nan 8.370 nan 0.000 0.472 158 A N 1.236 124.091 122.820 0.059 0.000 1.902 158 A HA -0.069 4.321 4.320 0.117 0.000 0.217 158 A C 2.693 180.263 177.584 -0.022 0.000 1.181 158 A CA 1.561 53.624 52.037 0.044 0.000 0.623 158 A CB -0.897 18.149 19.000 0.077 0.000 0.818 158 A HN 0.181 nan 8.150 nan 0.000 0.443 159 V N 0.324 120.171 119.914 -0.113 0.000 2.255 159 V HA -0.305 3.885 4.120 0.117 0.000 0.247 159 V C 2.595 178.653 176.094 -0.061 0.000 1.051 159 V CA 2.143 64.330 62.300 -0.189 0.000 1.018 159 V CB -0.877 30.430 31.823 -0.860 0.000 0.641 159 V HN 0.588 nan 8.190 nan 0.000 0.445 160 L N 0.316 121.517 121.223 -0.036 0.000 2.042 160 L HA -0.146 4.264 4.340 0.117 0.000 0.210 160 L C 2.619 179.517 176.870 0.046 0.000 1.076 160 L CA 1.868 56.732 54.840 0.041 0.000 0.749 160 L CB -1.176 40.926 42.059 0.073 0.000 0.893 160 L HN 0.493 nan 8.230 nan 0.000 0.432 161 G N 0.036 108.856 108.800 0.034 0.000 2.402 161 G HA2 -0.171 3.859 3.960 0.117 0.000 0.216 161 G HA3 -0.171 3.859 3.960 0.117 0.000 0.216 161 G C 1.597 176.530 174.900 0.054 0.000 1.162 161 G CA 0.505 45.627 45.100 0.037 0.000 0.777 161 G HN 0.261 nan 8.290 nan 0.000 0.539 162 I N 0.460 121.063 120.570 0.055 0.000 2.179 162 I HA -0.156 4.084 4.170 0.117 0.000 0.242 162 I C 2.716 178.871 176.117 0.062 0.000 1.088 162 I CA 0.751 62.067 61.300 0.027 0.000 1.357 162 I CB -0.214 37.738 38.000 -0.081 0.000 1.051 162 I HN 0.118 nan 8.210 nan 0.000 0.409 163 L N 0.085 121.386 121.223 0.131 0.000 2.042 163 L HA -0.246 4.164 4.340 0.117 0.000 0.210 163 L C 2.755 179.680 176.870 0.092 0.000 1.076 163 L CA 1.182 56.106 54.840 0.139 0.000 0.749 163 L CB -0.582 41.567 42.059 0.150 0.000 0.893 163 L HN 0.222 nan 8.230 nan 0.000 0.432 164 R N 0.867 121.413 120.500 0.077 0.000 2.073 164 R HA -0.133 4.277 4.340 0.117 0.000 0.234 164 R C 2.136 178.483 176.300 0.078 0.000 1.134 164 R CA 1.625 57.763 56.100 0.063 0.000 0.952 164 R CB -0.793 29.537 30.300 0.050 0.000 0.850 164 R HN 0.251 nan 8.270 nan 0.000 0.433 165 L N 0.335 121.626 121.223 0.113 0.000 2.187 165 L HA -0.127 4.283 4.340 0.117 0.000 0.213 165 L C 2.343 179.327 176.870 0.191 0.000 1.100 165 L CA 1.038 56.005 54.840 0.212 0.000 0.765 165 L CB -0.376 41.815 42.059 0.220 0.000 0.904 165 L HN 0.160 nan 8.230 nan 0.000 0.437 166 R N 0.282 120.847 120.500 0.108 0.000 2.241 166 R HA -0.103 4.308 4.340 0.117 0.000 0.224 166 R C 2.160 178.477 176.300 0.029 0.000 1.101 166 R CA 0.798 56.943 56.100 0.075 0.000 0.995 166 R CB -0.326 30.012 30.300 0.064 0.000 0.870 166 R HN 0.465 nan 8.270 nan 0.000 0.463 167 R N 0.003 120.508 120.500 0.007 0.000 2.148 167 R HA -0.112 4.298 4.340 0.117 0.000 0.227 167 R C 1.993 178.222 176.300 -0.120 0.000 1.103 167 R CA 1.267 57.343 56.100 -0.039 0.000 0.983 167 R CB 0.007 30.286 30.300 -0.034 0.000 0.874 167 R HN -0.025 nan 8.270 nan 0.000 0.451 168 K N -0.437 119.832 120.400 -0.219 0.000 2.329 168 K HA 0.130 4.521 4.320 0.117 0.000 0.198 168 K C -0.457 175.831 176.600 -0.520 0.000 1.085 168 K CA 0.472 56.448 56.287 -0.519 0.000 0.961 168 K CB 0.632 32.540 32.500 -0.987 0.000 0.971 168 K HN -0.119 nan 8.250 nan 0.000 0.502 169 F N 1.224 121.167 119.950 -0.011 0.000 2.449 169 F HA 0.257 4.853 4.527 0.116 0.000 0.342 169 F C 0.972 176.754 175.800 -0.030 0.000 1.127 169 F CA -0.920 57.068 58.000 -0.019 0.000 0.975 169 F CB 1.994 40.989 39.000 -0.007 0.000 1.146 169 F HN 0.015 nan 8.300 nan 0.000 0.444 170 E N 2.675 122.945 120.200 0.117 0.000 2.106 170 E HA -0.022 4.398 4.350 0.117 0.000 0.192 170 E C 0.037 176.642 176.600 0.007 0.000 0.984 170 E CA 1.378 57.795 56.400 0.027 0.000 0.806 170 E CB 0.332 30.020 29.700 -0.019 0.000 0.750 170 E HN 0.517 nan 8.360 nan 0.000 0.458 171 R N 0.361 120.849 120.500 -0.020 0.000 2.513 171 R HA 0.381 4.791 4.340 0.117 0.000 0.301 171 R C -1.015 175.325 176.300 0.067 0.000 0.968 171 R CA -0.763 55.299 56.100 -0.064 0.000 0.872 171 R CB 1.618 31.615 30.300 -0.506 0.000 1.177 171 R HN 0.120 nan 8.270 nan 0.000 0.444 172 I N 4.275 124.965 120.570 0.199 0.000 2.404 172 I HA 0.295 4.535 4.170 0.117 0.000 0.293 172 I C -0.397 175.903 176.117 0.306 0.000 0.992 172 I CA -1.041 60.361 61.300 0.169 0.000 1.149 172 I CB 1.471 39.490 38.000 0.032 0.000 1.315 172 I HN 0.427 nan 8.210 nan 0.000 0.446 173 L N 7.858 129.258 121.223 0.295 0.000 2.275 173 L HA 0.417 4.827 4.340 0.117 0.000 0.288 173 L C -1.197 175.793 176.870 0.199 0.000 1.046 173 L CA -0.295 54.688 54.840 0.239 0.000 0.805 173 L CB 1.101 43.334 42.059 0.290 0.000 1.193 173 L HN 0.464 nan 8.230 nan 0.000 0.426 174 Y N 5.244 125.568 120.300 0.040 0.000 2.328 174 Y HA 0.685 5.304 4.550 0.116 0.000 0.337 174 Y C -1.237 174.725 175.900 0.103 0.000 0.966 174 Y CA -0.799 57.336 58.100 0.059 0.000 1.136 174 Y CB 1.411 39.889 38.460 0.030 0.000 1.170 174 Y HN 0.393 nan 8.280 nan 0.000 0.470 175 V N 6.356 126.010 119.914 -0.434 0.000 2.448 175 V HA 0.309 4.499 4.120 0.117 0.000 0.295 175 V C -0.971 174.844 176.094 -0.465 0.000 1.025 175 V CA -0.819 61.316 62.300 -0.274 0.000 0.859 175 V CB 1.665 33.469 31.823 -0.031 0.000 0.988 175 V HN 0.745 nan 8.190 nan 0.000 0.431 176 D N 4.490 124.759 120.400 -0.219 0.000 2.462 176 D HA 0.379 5.089 4.640 0.117 0.000 0.245 176 D C 0.128 176.546 176.300 0.196 0.000 1.122 176 D CA -0.300 53.669 54.000 -0.053 0.000 0.864 176 D CB 1.753 42.666 40.800 0.189 0.000 1.098 176 D HN 0.463 nan 8.370 nan 0.000 0.541 177 L N 2.379 123.728 121.223 0.211 0.000 2.741 177 L HA 0.207 4.617 4.340 0.117 0.000 0.237 177 L C 1.180 178.261 176.870 0.351 0.000 1.178 177 L CA -0.390 54.651 54.840 0.336 0.000 0.973 177 L CB 0.053 42.307 42.059 0.326 0.000 1.255 177 L HN 0.319 nan 8.230 nan 0.000 0.498 178 D N 0.899 121.496 120.400 0.328 0.000 2.390 178 D HA -0.088 4.622 4.640 0.117 0.000 0.236 178 D C 1.073 177.595 176.300 0.370 0.000 1.189 178 D CA -0.004 54.201 54.000 0.342 0.000 0.887 178 D CB 1.645 42.651 40.800 0.343 0.000 1.198 178 D HN 0.012 nan 8.370 nan 0.000 0.444 179 L N 3.132 124.504 121.223 0.249 0.000 2.131 179 L HA -0.112 4.298 4.340 0.117 0.000 0.210 179 L C 0.363 177.302 176.870 0.115 0.000 1.092 179 L CA 1.707 56.524 54.840 -0.038 0.000 0.759 179 L CB -0.405 41.503 42.059 -0.252 0.000 0.903 179 L HN 0.390 nan 8.230 nan 0.000 0.435 180 H N -1.398 117.969 119.070 0.496 0.000 2.472 180 H HA 0.246 4.872 4.556 0.116 0.000 0.335 180 H C -0.306 175.297 175.328 0.459 0.000 1.136 180 H CA -0.488 55.887 56.048 0.544 0.000 1.264 180 H CB 0.452 30.572 29.762 0.597 0.000 1.486 180 H HN 0.137 nan 8.280 nan 0.000 0.517 181 H N 1.629 120.826 119.070 0.211 0.000 3.070 181 H HA -0.022 4.604 4.556 0.117 0.000 0.313 181 H C 0.541 175.810 175.328 -0.100 0.000 0.997 181 H CA -0.221 55.678 56.048 -0.249 0.000 1.438 181 H CB 0.496 29.943 29.762 -0.525 0.000 1.455 181 H HN 0.963 nan 8.280 nan 0.000 0.575 182 G N 4.867 113.514 108.800 -0.254 0.000 3.090 182 G HA2 -0.129 3.901 3.960 0.117 0.000 0.259 182 G HA3 -0.129 3.901 3.960 0.117 0.000 0.259 182 G C 1.001 175.562 174.900 -0.565 0.000 0.797 182 G CA 0.060 45.005 45.100 -0.259 0.000 2.032 182 G HN 0.838 nan 8.290 nan 0.000 0.614 183 D N 0.856 120.792 120.400 -0.772 0.000 2.117 183 D HA -0.121 4.589 4.640 0.117 0.000 0.197 183 D C 2.222 178.394 176.300 -0.213 0.000 0.987 183 D CA 1.241 54.906 54.000 -0.559 0.000 0.829 183 D CB -0.791 39.824 40.800 -0.309 0.000 0.961 183 D HN 0.250 nan 8.370 nan 0.000 0.460 184 G N 0.653 109.380 108.800 -0.122 0.000 2.418 184 G HA2 -0.171 3.859 3.960 0.117 0.000 0.217 184 G HA3 -0.171 3.859 3.960 0.117 0.000 0.217 184 G C 1.881 176.713 174.900 -0.113 0.000 1.158 184 G CA 1.365 46.447 45.100 -0.029 0.000 0.771 184 G HN 0.322 nan 8.290 nan 0.000 0.545 185 V N 0.602 120.412 119.914 -0.174 0.000 2.379 185 V HA -0.119 4.071 4.120 0.117 0.000 0.245 185 V C 2.508 178.544 176.094 -0.097 0.000 1.044 185 V CA 2.050 64.199 62.300 -0.251 0.000 1.036 185 V CB -0.444 31.024 31.823 -0.592 0.000 0.664 185 V HN 0.548 nan 8.190 nan 0.000 0.453 186 E N 0.435 120.594 120.200 -0.069 0.000 2.058 186 E HA -0.307 4.113 4.350 0.117 0.000 0.194 186 E C 1.884 178.485 176.600 0.001 0.000 0.997 186 E CA 1.914 58.328 56.400 0.022 0.000 0.801 186 E CB -0.120 29.600 29.700 0.032 0.000 0.746 186 E HN 0.590 nan 8.360 nan 0.000 0.450 187 D N 0.185 120.562 120.400 -0.039 0.000 2.104 187 D HA -0.156 4.554 4.640 0.117 0.000 0.194 187 D C 1.866 178.148 176.300 -0.031 0.000 0.994 187 D CA 1.440 55.430 54.000 -0.016 0.000 0.830 187 D CB -0.505 40.301 40.800 0.011 0.000 0.959 187 D HN 0.326 nan 8.370 nan 0.000 0.452 188 A N -0.094 122.631 122.820 -0.159 0.000 1.948 188 A HA -0.175 4.215 4.320 0.117 0.000 0.220 188 A C 1.621 178.858 177.584 -0.577 0.000 1.177 188 A CA 1.223 53.006 52.037 -0.424 0.000 0.636 188 A CB -0.742 17.619 19.000 -1.066 0.000 0.815 188 A HN 0.284 nan 8.150 nan 0.000 0.449 189 F N -1.506 118.440 119.950 -0.007 0.000 2.654 189 F HA 0.216 4.813 4.527 0.116 0.000 0.303 189 F C 2.128 177.936 175.800 0.013 0.000 1.099 189 F CA 0.337 58.344 58.000 0.012 0.000 1.270 189 F CB 0.230 39.215 39.000 -0.024 0.000 1.024 189 F HN 0.158 nan 8.300 nan 0.000 0.548 190 S N 0.220 115.961 115.700 0.070 0.000 2.400 190 S HA -0.190 4.350 4.470 0.117 0.000 0.232 190 S C 1.501 175.945 174.600 -0.260 0.000 1.025 190 S CA 1.663 59.784 58.200 -0.132 0.000 0.993 190 S CB -0.310 62.703 63.200 -0.311 0.000 0.808 190 S HN 0.395 nan 8.310 nan 0.000 0.478 191 F N 0.905 120.890 119.950 0.058 0.000 2.693 191 F HA 0.347 4.944 4.527 0.117 0.000 0.303 191 F C 0.985 176.808 175.800 0.038 0.000 1.097 191 F CA -0.033 57.990 58.000 0.038 0.000 1.330 191 F CB 0.367 39.380 39.000 0.021 0.000 1.067 191 F HN 0.077 nan 8.300 nan 0.000 0.565 192 T N -1.227 113.432 114.554 0.176 0.000 2.908 192 T HA 0.340 4.760 4.350 0.117 0.000 0.290 192 T C 0.851 175.521 174.700 -0.050 0.000 1.034 192 T CA -0.313 61.845 62.100 0.097 0.000 1.010 192 T CB 1.413 70.384 68.868 0.172 0.000 1.068 192 T HN 0.030 nan 8.240 nan 0.000 0.481 193 S N 2.227 117.793 115.700 -0.224 0.000 2.540 193 S HA 0.229 4.769 4.470 0.117 0.000 0.218 193 S C 1.257 175.747 174.600 -0.184 0.000 0.977 193 S CA -0.508 57.284 58.200 -0.680 0.000 0.918 193 S CB 0.051 62.668 63.200 -0.972 0.000 0.806 193 S HN 0.579 nan 8.310 nan 0.000 0.496 194 K N 1.266 121.662 120.400 -0.007 0.000 2.305 194 K HA 0.286 4.676 4.320 0.117 0.000 0.199 194 K C 0.057 176.768 176.600 0.184 0.000 1.047 194 K CA 0.344 56.683 56.287 0.086 0.000 0.976 194 K CB 0.108 32.634 32.500 0.043 0.000 0.765 194 K HN 0.334 nan 8.250 nan 0.000 0.474 195 V N 2.233 122.204 119.914 0.095 0.000 2.483 195 V HA 0.331 4.521 4.120 0.117 0.000 0.297 195 V C -0.571 175.504 176.094 -0.033 0.000 1.027 195 V CA -0.695 61.584 62.300 -0.035 0.000 0.855 195 V CB 1.891 33.365 31.823 -0.581 0.000 0.995 195 V HN 0.111 nan 8.190 nan 0.000 0.424 196 M N 5.090 124.545 119.600 -0.242 0.000 2.209 196 M HA 0.601 5.151 4.480 0.117 0.000 0.355 196 M C 0.013 176.247 176.300 -0.110 0.000 1.171 196 M CA -0.106 54.979 55.300 -0.359 0.000 1.069 196 M CB 1.608 33.564 32.600 -1.073 0.000 1.622 196 M HN 0.824 nan 8.290 nan 0.000 0.459 197 T N 2.149 116.721 114.554 0.029 0.000 2.823 197 T HA 0.707 5.127 4.350 0.117 0.000 0.279 197 T C -0.807 173.988 174.700 0.159 0.000 0.998 197 T CA -0.795 61.423 62.100 0.197 0.000 0.994 197 T CB 1.377 70.405 68.868 0.267 0.000 0.960 197 T HN 0.459 nan 8.240 nan 0.000 0.448 198 V N 2.644 122.671 119.914 0.188 0.000 2.482 198 V HA 0.664 4.854 4.120 0.117 0.000 0.295 198 V C -0.113 176.100 176.094 0.198 0.000 1.026 198 V CA -0.768 61.618 62.300 0.144 0.000 0.856 198 V CB 1.463 33.339 31.823 0.089 0.000 1.001 198 V HN 1.076 nan 8.190 nan 0.000 0.424 199 S N 5.286 121.158 115.700 0.287 0.000 2.519 199 S HA 0.815 5.355 4.470 0.117 0.000 0.309 199 S C -1.052 173.756 174.600 0.347 0.000 1.100 199 S CA -0.465 57.989 58.200 0.423 0.000 1.059 199 S CB 1.007 64.596 63.200 0.649 0.000 1.008 199 S HN 0.458 nan 8.310 nan 0.000 0.478 200 L N 7.191 128.578 121.223 0.275 0.000 2.295 200 L HA 0.663 5.073 4.340 0.117 0.000 0.285 200 L C 0.303 177.359 176.870 0.310 0.000 1.035 200 L CA -0.083 54.809 54.840 0.087 0.000 0.806 200 L CB 1.216 43.281 42.059 0.009 0.000 1.214 200 L HN 0.785 nan 8.230 nan 0.000 0.426 201 H N 0.898 120.197 119.070 0.381 0.000 3.003 201 H HA 0.330 4.956 4.556 0.117 0.000 0.327 201 H C -1.212 174.384 175.328 0.447 0.000 1.353 201 H CA -1.143 55.156 56.048 0.418 0.000 1.142 201 H CB 1.436 31.444 29.762 0.410 0.000 1.864 201 H HN 0.429 nan 8.280 nan 0.000 0.529 202 K N 1.053 121.667 120.400 0.357 0.000 2.350 202 K HA 0.262 4.652 4.320 0.117 0.000 0.279 202 K C -1.491 175.368 176.600 0.431 0.000 1.027 202 K CA -0.242 56.159 56.287 0.191 0.000 0.969 202 K CB 0.418 32.582 32.500 -0.559 0.000 0.954 202 K HN 0.459 nan 8.250 nan 0.000 0.474 203 F N 3.431 123.500 119.950 0.197 0.000 2.577 203 F HA 0.316 4.913 4.527 0.116 0.000 0.344 203 F C -1.055 174.822 175.800 0.129 0.000 1.145 203 F CA -0.230 57.904 58.000 0.223 0.000 0.996 203 F CB 1.643 40.760 39.000 0.194 0.000 1.248 203 F HN 0.500 nan 8.300 nan 0.000 0.447 204 S N 6.219 121.752 115.700 -0.278 0.000 2.535 204 S HA 0.560 5.100 4.470 0.117 0.000 0.272 204 S C -2.997 171.489 174.600 -0.190 0.000 1.149 204 S CA -1.260 56.836 58.200 -0.173 0.000 0.888 204 S CB 1.716 64.876 63.200 -0.068 0.000 1.110 204 S HN 0.336 nan 8.310 nan 0.000 0.463 205 P HA 0.331 nan 4.420 nan 0.000 0.263 205 P C 0.831 178.114 177.300 -0.029 0.000 1.195 205 P CA 1.211 64.242 63.100 -0.115 0.000 0.762 205 P CB 0.368 32.029 31.700 -0.066 0.000 0.799 206 G N 2.146 110.931 108.800 -0.024 0.000 2.194 206 G HA2 -0.259 3.771 3.960 0.117 0.000 0.236 206 G HA3 -0.259 3.771 3.960 0.117 0.000 0.236 206 G C -0.158 174.793 174.900 0.086 0.000 0.987 206 G CA -0.541 44.575 45.100 0.026 0.000 0.635 206 G HN 0.517 nan 8.290 nan 0.000 0.520 207 F N 2.108 122.024 119.950 -0.056 0.000 2.405 207 F HA 0.707 5.303 4.527 0.116 0.000 0.355 207 F C 0.481 176.314 175.800 0.055 0.000 1.121 207 F CA -1.991 56.017 58.000 0.013 0.000 1.112 207 F CB 0.359 39.355 39.000 -0.006 0.000 1.126 207 F HN 0.128 nan 8.300 nan 0.000 0.481 208 F N 9.129 128.680 119.950 -0.666 0.000 2.602 208 F HA 0.221 4.818 4.527 0.118 0.000 0.367 208 F C -1.374 174.243 175.800 -0.305 0.000 1.126 208 F CA -1.437 56.280 58.000 -0.471 0.000 1.321 208 F CB 0.744 39.411 39.000 -0.555 0.000 1.094 208 F HN 0.416 nan 8.300 nan 0.000 0.594 209 P HA 0.179 nan 4.420 nan 0.000 0.255 209 P C 0.680 177.641 177.300 -0.565 0.000 1.248 209 P CA 1.199 63.411 63.100 -1.480 0.000 0.807 209 P CB 0.506 31.366 31.700 -1.400 0.000 1.150 210 G N -0.240 108.408 108.800 -0.254 0.000 2.213 210 G HA2 -0.201 3.829 3.960 0.117 0.000 0.236 210 G HA3 -0.201 3.829 3.960 0.117 0.000 0.236 210 G C 0.375 175.299 174.900 0.040 0.000 0.991 210 G CA 0.381 45.400 45.100 -0.136 0.000 0.629 210 G HN 0.571 nan 8.290 nan 0.000 0.517 211 T N -2.137 112.468 114.554 0.086 0.000 2.923 211 T HA 0.686 5.106 4.350 0.117 0.000 0.281 211 T C 1.291 175.907 174.700 -0.139 0.000 0.995 211 T CA 0.379 62.542 62.100 0.107 0.000 0.985 211 T CB 1.816 70.752 68.868 0.113 0.000 1.114 211 T HN 2.093 nan 8.240 nan 0.000 0.548 212 G N 0.484 109.003 108.800 -0.468 0.000 2.203 212 G HA2 -0.141 3.889 3.960 0.117 0.000 0.231 212 G HA3 -0.141 3.889 3.960 0.117 0.000 0.231 212 G C -0.304 174.278 174.900 -0.530 0.000 1.058 212 G CA -0.099 44.535 45.100 -0.777 0.000 0.781 212 G HN 0.999 nan 8.290 nan 0.000 0.496 213 D N -0.856 119.071 120.400 -0.789 0.000 2.371 213 D HA 0.308 5.018 4.640 0.117 0.000 0.242 213 D C 1.660 177.683 176.300 -0.461 0.000 1.218 213 D CA 0.179 53.553 54.000 -1.042 0.000 0.945 213 D CB 1.481 41.837 40.800 -0.741 0.000 1.137 213 D HN 0.299 nan 8.370 nan 0.000 0.464 214 V N 1.792 121.498 119.914 -0.347 0.000 2.720 214 V HA -0.196 3.994 4.120 0.117 0.000 0.256 214 V C 1.982 177.978 176.094 -0.163 0.000 1.082 214 V CA 2.666 64.859 62.300 -0.179 0.000 1.101 214 V CB -0.524 31.263 31.823 -0.059 0.000 0.693 214 V HN 0.645 nan 8.190 nan 0.000 0.479 215 S N -0.620 114.955 115.700 -0.208 0.000 2.515 215 S HA -0.083 4.457 4.470 0.117 0.000 0.231 215 S C 0.975 175.480 174.600 -0.159 0.000 0.987 215 S CA 0.556 58.642 58.200 -0.191 0.000 0.936 215 S CB -0.436 62.650 63.200 -0.190 0.000 0.766 215 S HN 0.707 nan 8.310 nan 0.000 0.528 216 D N 2.358 122.662 120.400 -0.159 0.000 2.344 216 D HA 0.187 4.898 4.640 0.117 0.000 0.253 216 D C 0.726 176.962 176.300 -0.106 0.000 1.255 216 D CA -0.066 53.856 54.000 -0.130 0.000 0.894 216 D CB 1.155 41.876 40.800 -0.132 0.000 1.067 216 D HN 0.216 nan 8.370 nan 0.000 0.492 217 V N 1.419 121.251 119.914 -0.136 0.000 3.252 217 V HA 0.613 4.803 4.120 0.117 0.000 0.320 217 V C 0.876 176.874 176.094 -0.161 0.000 1.459 217 V CA 0.269 62.484 62.300 -0.141 0.000 1.095 217 V CB -0.263 31.433 31.823 -0.211 0.000 0.997 217 V HN 0.753 nan 8.190 nan 0.000 0.469 218 G N 0.624 109.329 108.800 -0.158 0.000 2.685 218 G HA2 -0.013 4.017 3.960 0.117 0.000 0.387 218 G HA3 -0.013 4.017 3.960 0.117 0.000 0.387 218 G C -1.250 173.483 174.900 -0.279 0.000 1.324 218 G CA -0.260 44.726 45.100 -0.190 0.000 0.878 218 G HN 0.625 nan 8.290 nan 0.000 0.527 219 L N 0.218 121.217 121.223 -0.373 0.000 2.466 219 L HA 0.683 5.093 4.340 0.117 0.000 0.258 219 L C 1.190 177.914 176.870 -0.244 0.000 0.973 219 L CA 0.183 54.778 54.840 -0.407 0.000 0.826 219 L CB 1.823 43.439 42.059 -0.738 0.000 1.372 219 L HN 2.635 nan 8.230 nan 0.000 0.409 220 G N 1.644 110.438 108.800 -0.010 0.000 2.556 220 G HA2 -0.335 3.695 3.960 0.117 0.000 0.283 220 G HA3 -0.335 3.695 3.960 0.117 0.000 0.283 220 G C 0.513 175.476 174.900 0.105 0.000 1.177 220 G CA 0.561 45.756 45.100 0.158 0.000 0.978 220 G HN 0.715 nan 8.290 nan 0.000 0.554 221 K N 1.356 121.843 120.400 0.144 0.000 2.442 221 K HA 0.142 4.532 4.320 0.117 0.000 0.198 221 K C 2.220 178.853 176.600 0.055 0.000 1.042 221 K CA 0.986 57.328 56.287 0.093 0.000 0.958 221 K CB -0.176 32.370 32.500 0.076 0.000 0.766 221 K HN 0.645 nan 8.250 nan 0.000 0.474 222 G N 1.250 110.084 108.800 0.057 0.000 3.189 222 G HA2 -0.049 3.981 3.960 0.117 0.000 0.225 222 G HA3 -0.049 3.981 3.960 0.117 0.000 0.225 222 G C 0.136 175.107 174.900 0.118 0.000 1.159 222 G CA -0.512 44.620 45.100 0.053 0.000 0.763 222 G HN 0.113 nan 8.290 nan 0.000 0.549 223 R N -0.276 120.246 120.500 0.037 0.000 2.585 223 R HA 0.165 4.575 4.340 0.117 0.000 0.275 223 R C 0.143 176.425 176.300 -0.031 0.000 1.018 223 R CA 0.231 56.220 56.100 -0.185 0.000 1.072 223 R CB -0.207 29.862 30.300 -0.386 0.000 0.953 223 R HN 0.447 nan 8.270 nan 0.000 0.419 224 Y N 0.537 120.836 120.300 -0.003 0.000 4.936 224 Y HA -0.345 4.275 4.550 0.117 0.000 0.260 224 Y C -0.061 175.684 175.900 -0.258 0.000 0.928 224 Y CA 0.918 58.942 58.100 -0.127 0.000 1.869 224 Y CB -1.884 36.472 38.460 -0.174 0.000 1.344 224 Y HN 0.668 nan 8.280 nan 0.000 0.521 225 Y N 0.127 120.451 120.300 0.040 0.000 2.571 225 Y HA 0.467 5.087 4.550 0.117 0.000 0.275 225 Y C 0.549 176.411 175.900 -0.064 0.000 1.179 225 Y CA 0.120 58.201 58.100 -0.032 0.000 1.242 225 Y CB 0.815 39.272 38.460 -0.005 0.000 1.126 225 Y HN -0.051 nan 8.280 nan 0.000 0.524 226 S N 0.002 115.726 115.700 0.041 0.000 2.513 226 S HA 0.708 5.248 4.470 0.117 0.000 0.299 226 S C -0.746 173.865 174.600 0.017 0.000 1.087 226 S CA -0.754 57.469 58.200 0.037 0.000 1.012 226 S CB 2.300 65.528 63.200 0.047 0.000 1.044 226 S HN -0.152 nan 8.310 nan 0.000 0.485 227 V N 3.492 123.432 119.914 0.044 0.000 2.540 227 V HA 0.547 4.737 4.120 0.117 0.000 0.302 227 V C -0.676 175.469 176.094 0.085 0.000 1.035 227 V CA -0.805 61.516 62.300 0.035 0.000 0.873 227 V CB 1.836 33.668 31.823 0.014 0.000 0.992 227 V HN 0.834 nan 8.190 nan 0.000 0.428 228 N N 2.592 121.320 118.700 0.047 0.000 2.296 228 N HA 0.551 5.361 4.740 0.117 0.000 0.294 228 N C -1.295 174.167 175.510 -0.080 0.000 1.033 228 N CA -0.378 52.716 53.050 0.072 0.000 0.839 228 N CB 2.794 41.324 38.487 0.071 0.000 1.395 228 N HN 0.375 nan 8.380 nan 0.000 0.479 229 V N 3.226 123.023 119.914 -0.195 0.000 2.275 229 V HA 0.314 4.504 4.120 0.117 0.000 0.272 229 V C -2.154 173.691 176.094 -0.415 0.000 1.028 229 V CA -1.641 60.508 62.300 -0.251 0.000 0.810 229 V CB 1.165 32.862 31.823 -0.210 0.000 1.043 229 V HN 0.488 nan 8.190 nan 0.000 0.453 230 P HA 0.405 nan 4.420 nan 0.000 0.276 230 P C -0.649 176.641 177.300 -0.017 0.000 1.243 230 P CA 0.162 63.167 63.100 -0.158 0.000 0.768 230 P CB 1.280 32.869 31.700 -0.185 0.000 0.856 231 I N 2.660 123.294 120.570 0.108 0.000 2.689 231 I HA 0.291 4.531 4.170 0.117 0.000 0.299 231 I C 0.446 176.687 176.117 0.207 0.000 1.059 231 I CA -1.066 60.295 61.300 0.102 0.000 1.055 231 I CB 2.226 40.247 38.000 0.035 0.000 1.243 231 I HN 0.160 nan 8.210 nan 0.000 0.425 232 Q N 2.400 122.262 119.800 0.104 0.000 2.180 232 Q HA 0.324 4.734 4.340 0.117 0.000 0.241 232 Q C -0.973 175.117 176.000 0.150 0.000 0.970 232 Q CA -0.792 55.081 55.803 0.117 0.000 0.919 232 Q CB 0.832 29.605 28.738 0.057 0.000 1.222 232 Q HN 0.394 nan 8.270 nan 0.000 0.482 233 D N -0.197 120.280 120.400 0.128 0.000 2.443 233 D HA 0.208 4.918 4.640 0.117 0.000 0.234 233 D C 1.010 177.362 176.300 0.087 0.000 1.172 233 D CA 1.789 55.880 54.000 0.151 0.000 0.878 233 D CB 0.358 41.192 40.800 0.057 0.000 1.204 233 D HN 0.736 nan 8.370 nan 0.000 0.453 234 G N 1.146 110.010 108.800 0.106 0.000 2.176 234 G HA2 -0.298 3.732 3.960 0.117 0.000 0.253 234 G HA3 -0.298 3.732 3.960 0.117 0.000 0.253 234 G C 0.574 175.448 174.900 -0.042 0.000 0.979 234 G CA 0.036 45.153 45.100 0.029 0.000 0.641 234 G HN 0.564 nan 8.290 nan 0.000 0.530 235 I N 1.273 121.749 120.570 -0.158 0.000 2.752 235 I HA 0.352 4.592 4.170 0.117 0.000 0.287 235 I C 0.767 176.804 176.117 -0.133 0.000 1.188 235 I CA 0.434 61.607 61.300 -0.212 0.000 1.427 235 I CB 0.465 38.220 38.000 -0.409 0.000 1.365 235 I HN 0.391 nan 8.210 nan 0.000 0.585 236 Q N 4.454 124.213 119.800 -0.069 0.000 2.486 236 Q HA 0.237 4.647 4.340 0.117 0.000 0.274 236 Q C 0.178 176.175 176.000 -0.004 0.000 1.076 236 Q CA -0.912 54.867 55.803 -0.041 0.000 0.872 236 Q CB 0.925 29.646 28.738 -0.028 0.000 1.383 236 Q HN 0.564 nan 8.270 nan 0.000 0.478 237 D N 0.930 121.324 120.400 -0.010 0.000 2.123 237 D HA -0.202 4.509 4.640 0.117 0.000 0.196 237 D C 1.473 177.832 176.300 0.098 0.000 0.992 237 D CA 1.497 55.508 54.000 0.019 0.000 0.833 237 D CB 0.175 40.963 40.800 -0.020 0.000 0.954 237 D HN 0.584 nan 8.370 nan 0.000 0.455 238 E N 0.750 120.989 120.200 0.065 0.000 2.028 238 E HA -0.176 4.244 4.350 0.117 0.000 0.191 238 E C 2.020 178.676 176.600 0.094 0.000 0.988 238 E CA 0.941 57.393 56.400 0.087 0.000 0.799 238 E CB 0.120 29.847 29.700 0.045 0.000 0.755 238 E HN 0.052 nan 8.360 nan 0.000 0.447 239 K N -0.621 119.809 120.400 0.049 0.000 2.097 239 K HA -0.195 4.195 4.320 0.117 0.000 0.205 239 K C 2.152 178.756 176.600 0.007 0.000 1.050 239 K CA 1.203 57.492 56.287 0.004 0.000 0.938 239 K CB -0.249 32.234 32.500 -0.028 0.000 0.718 239 K HN 0.186 nan 8.250 nan 0.000 0.442 240 Y N 0.130 120.392 120.300 -0.064 0.000 2.181 240 Y HA -0.284 4.337 4.550 0.118 0.000 0.288 240 Y C 2.020 177.913 175.900 -0.012 0.000 1.146 240 Y CA 1.888 59.947 58.100 -0.068 0.000 1.164 240 Y CB -0.397 38.023 38.460 -0.066 0.000 0.982 240 Y HN 0.190 nan 8.280 nan 0.000 0.515 241 Y N 0.445 120.841 120.300 0.161 0.000 2.242 241 Y HA -0.239 4.382 4.550 0.117 0.000 0.291 241 Y C 2.469 178.329 175.900 -0.066 0.000 1.137 241 Y CA 1.776 59.914 58.100 0.065 0.000 1.181 241 Y CB -0.268 38.221 38.460 0.049 0.000 0.989 241 Y HN 0.183 nan 8.280 nan 0.000 0.527 242 Q N 0.385 120.065 119.800 -0.201 0.000 2.077 242 Q HA -0.235 4.175 4.340 0.117 0.000 0.206 242 Q C 2.214 178.018 176.000 -0.327 0.000 0.989 242 Q CA 2.532 58.165 55.803 -0.283 0.000 0.853 242 Q CB -0.242 28.420 28.738 -0.128 0.000 0.907 242 Q HN 0.588 nan 8.270 nan 0.000 0.418 243 I N -0.346 120.055 120.570 -0.281 0.000 2.142 243 I HA -0.357 3.883 4.170 0.117 0.000 0.240 243 I C 2.688 178.605 176.117 -0.332 0.000 1.078 243 I CA 0.885 62.007 61.300 -0.298 0.000 1.343 243 I CB -0.411 37.387 38.000 -0.336 0.000 1.046 243 I HN 0.403 nan 8.210 nan 0.000 0.405 244 C N 0.799 119.870 119.300 -0.381 0.000 2.446 244 C HA -0.162 4.369 4.460 0.117 0.000 0.277 244 C C 2.892 177.658 174.990 -0.372 0.000 1.275 244 C CA 1.124 59.959 59.018 -0.305 0.000 1.727 244 C CB -0.979 26.660 27.740 -0.168 0.000 2.010 244 C HN 0.499 nan 8.230 nan 0.000 0.486 245 E N 0.329 120.127 120.200 -0.670 0.000 2.085 245 E HA -0.192 4.229 4.350 0.117 0.000 0.194 245 E C 2.353 178.652 176.600 -0.501 0.000 0.994 245 E CA 1.658 57.532 56.400 -0.876 0.000 0.801 245 E CB -0.418 28.547 29.700 -1.224 0.000 0.743 245 E HN 0.703 nan 8.360 nan 0.000 0.453 246 S N -0.247 115.239 115.700 -0.357 0.000 2.368 246 S HA -0.110 4.430 4.470 0.117 0.000 0.225 246 S C 2.164 176.691 174.600 -0.122 0.000 1.030 246 S CA 1.477 59.555 58.200 -0.202 0.000 0.999 246 S CB -0.238 62.852 63.200 -0.184 0.000 0.844 246 S HN 0.151 nan 8.310 nan 0.000 0.459 247 V N 1.922 121.758 119.914 -0.129 0.000 2.307 247 V HA -0.062 4.128 4.120 0.117 0.000 0.245 247 V C 2.488 178.607 176.094 0.041 0.000 1.045 247 V CA 1.776 64.046 62.300 -0.051 0.000 1.024 247 V CB -0.706 31.078 31.823 -0.066 0.000 0.651 247 V HN 0.483 nan 8.190 nan 0.000 0.449 248 L N -0.289 120.979 121.223 0.075 0.000 2.240 248 L HA -0.093 4.318 4.340 0.117 0.000 0.211 248 L C 2.534 179.695 176.870 0.485 0.000 1.106 248 L CA 1.221 56.260 54.840 0.332 0.000 0.793 248 L CB -0.536 41.791 42.059 0.447 0.000 0.927 248 L HN 0.330 nan 8.230 nan 0.000 0.446 249 K N 1.003 121.596 120.400 0.321 0.000 2.002 249 K HA -0.223 4.168 4.320 0.117 0.000 0.209 249 K C 1.858 178.606 176.600 0.247 0.000 1.048 249 K CA 1.795 58.300 56.287 0.363 0.000 0.930 249 K CB 0.015 32.640 32.500 0.207 0.000 0.714 249 K HN 0.305 nan 8.250 nan 0.000 0.438 250 E N 0.102 120.382 120.200 0.133 0.000 2.085 250 E HA -0.179 4.241 4.350 0.117 0.000 0.194 250 E C 2.005 178.656 176.600 0.085 0.000 0.994 250 E CA 1.453 57.901 56.400 0.079 0.000 0.801 250 E CB 0.003 29.719 29.700 0.028 0.000 0.743 250 E HN 0.105 nan 8.360 nan 0.000 0.453 251 V N 0.492 120.476 119.914 0.117 0.000 2.358 251 V HA -0.254 3.936 4.120 0.117 0.000 0.246 251 V C 1.988 178.151 176.094 0.114 0.000 1.047 251 V CA 1.750 64.112 62.300 0.103 0.000 1.035 251 V CB -0.498 31.396 31.823 0.117 0.000 0.658 251 V HN 0.306 nan 8.190 nan 0.000 0.452 252 Y N 0.985 121.265 120.300 -0.033 0.000 2.181 252 Y HA -0.238 4.382 4.550 0.117 0.000 0.288 252 Y C 2.711 178.524 175.900 -0.144 0.000 1.146 252 Y CA 1.767 59.708 58.100 -0.265 0.000 1.164 252 Y CB -0.182 37.989 38.460 -0.483 0.000 0.982 252 Y HN 0.226 nan 8.280 nan 0.000 0.515 253 Q N -0.115 119.684 119.800 -0.002 0.000 2.084 253 Q HA -0.142 4.268 4.340 0.117 0.000 0.202 253 Q C 2.485 178.423 176.000 -0.103 0.000 0.978 253 Q CA 1.556 57.321 55.803 -0.063 0.000 0.844 253 Q CB -0.796 27.967 28.738 0.041 0.000 0.898 253 Q HN 0.613 nan 8.270 nan 0.000 0.426 254 A N -0.513 122.282 122.820 -0.042 0.000 1.903 254 A HA -0.046 4.344 4.320 0.117 0.000 0.213 254 A C 1.740 179.336 177.584 0.020 0.000 1.185 254 A CA 0.731 52.757 52.037 -0.018 0.000 0.628 254 A CB -0.394 18.602 19.000 -0.007 0.000 0.830 254 A HN 0.314 nan 8.150 nan 0.000 0.446 255 F N 0.308 120.167 119.950 -0.151 0.000 2.582 255 F HA 0.207 4.804 4.527 0.116 0.000 0.290 255 F C 0.761 176.461 175.800 -0.166 0.000 1.115 255 F CA 0.485 58.425 58.000 -0.100 0.000 1.445 255 F CB -0.074 38.889 39.000 -0.060 0.000 1.126 255 F HN 0.432 nan 8.300 nan 0.000 0.574 256 N N 1.723 120.174 118.700 -0.415 0.000 2.667 256 N HA -0.140 4.670 4.740 0.117 0.000 0.263 256 N C -2.532 172.637 175.510 -0.568 0.000 1.038 256 N CA 0.047 52.742 53.050 -0.593 0.000 0.749 256 N CB -0.648 37.573 38.487 -0.443 0.000 0.892 256 N HN 0.106 nan 8.380 nan 0.000 0.546 257 P HA 0.012 nan 4.420 nan 0.000 0.269 257 P C 0.134 177.327 177.300 -0.179 0.000 1.215 257 P CA 0.010 62.959 63.100 -0.252 0.000 0.780 257 P CB 0.708 32.450 31.700 0.069 0.000 0.898 258 K N 0.137 120.467 120.400 -0.117 0.000 2.354 258 K HA 0.407 4.797 4.320 0.117 0.000 0.194 258 K C 0.652 177.124 176.600 -0.213 0.000 1.038 258 K CA 0.169 56.420 56.287 -0.061 0.000 1.052 258 K CB 0.727 33.270 32.500 0.073 0.000 0.861 258 K HN 0.599 nan 8.250 nan 0.000 0.535 259 A N 0.367 123.065 122.820 -0.203 0.000 2.612 259 A HA 0.626 5.016 4.320 0.117 0.000 0.293 259 A C -1.390 176.150 177.584 -0.072 0.000 1.075 259 A CA -0.595 51.227 52.037 -0.358 0.000 0.680 259 A CB 1.667 20.268 19.000 -0.665 0.000 1.279 259 A HN -0.133 nan 8.150 nan 0.000 0.411 260 V N 0.702 120.592 119.914 -0.039 0.000 2.709 260 V HA 0.607 4.797 4.120 0.117 0.000 0.308 260 V C -0.717 175.405 176.094 0.047 0.000 1.062 260 V CA -0.604 61.745 62.300 0.082 0.000 0.901 260 V CB 1.845 33.775 31.823 0.178 0.000 1.003 260 V HN 0.784 nan 8.190 nan 0.000 0.425 261 V N 5.450 125.419 119.914 0.092 0.000 2.448 261 V HA 0.550 4.740 4.120 0.117 0.000 0.295 261 V C -0.715 175.386 176.094 0.011 0.000 1.025 261 V CA -0.549 61.809 62.300 0.098 0.000 0.859 261 V CB 1.642 33.607 31.823 0.237 0.000 0.988 261 V HN 0.639 nan 8.190 nan 0.000 0.431 262 L N 4.806 126.005 121.223 -0.040 0.000 2.372 262 L HA 0.547 4.957 4.340 0.117 0.000 0.274 262 L C -0.481 176.342 176.870 -0.079 0.000 0.988 262 L CA 0.037 54.819 54.840 -0.095 0.000 0.833 262 L CB 1.651 43.682 42.059 -0.046 0.000 1.236 262 L HN 0.666 nan 8.230 nan 0.000 0.410 263 Q N 5.408 125.143 119.800 -0.110 0.000 2.314 263 Q HA 0.398 4.808 4.340 0.117 0.000 0.259 263 Q C -1.068 174.979 176.000 0.078 0.000 0.951 263 Q CA -0.224 55.579 55.803 -0.000 0.000 0.909 263 Q CB 1.402 30.167 28.738 0.046 0.000 1.236 263 Q HN 0.878 nan 8.270 nan 0.000 0.444 264 L N 3.378 124.686 121.223 0.142 0.000 3.168 264 L HA 0.339 4.749 4.340 0.117 0.000 0.277 264 L C 0.864 178.008 176.870 0.455 0.000 1.308 264 L CA -0.695 54.310 54.840 0.276 0.000 0.976 264 L CB 0.891 43.146 42.059 0.327 0.000 1.383 264 L HN 0.683 nan 8.230 nan 0.000 0.572 265 G N 0.480 109.500 108.800 0.366 0.000 2.093 265 G HA2 0.080 4.110 3.960 0.117 0.000 0.250 265 G HA3 0.080 4.110 3.960 0.117 0.000 0.250 265 G C 0.858 175.972 174.900 0.357 0.000 1.056 265 G CA 0.483 45.833 45.100 0.416 0.000 0.916 265 G HN 0.521 nan 8.290 nan 0.000 0.421 266 A N 2.246 125.222 122.820 0.259 0.000 2.370 266 A HA 0.239 4.629 4.320 0.117 0.000 0.238 266 A C 1.526 179.082 177.584 -0.047 0.000 1.289 266 A CA 0.670 52.700 52.037 -0.011 0.000 0.885 266 A CB 0.076 18.802 19.000 -0.456 0.000 0.961 266 A HN 0.651 nan 8.150 nan 0.000 0.499 267 D N -0.617 119.817 120.400 0.056 0.000 2.352 267 D HA -0.093 4.617 4.640 0.117 0.000 0.232 267 D C 1.259 177.608 176.300 0.080 0.000 1.055 267 D CA 1.152 55.223 54.000 0.119 0.000 0.891 267 D CB -0.913 40.083 40.800 0.326 0.000 0.897 267 D HN 0.361 nan 8.370 nan 0.000 0.529 268 T N -2.426 112.174 114.554 0.077 0.000 3.081 268 T HA 0.108 4.528 4.350 0.117 0.000 0.255 268 T C 0.978 175.738 174.700 0.101 0.000 1.113 268 T CA -0.324 61.849 62.100 0.123 0.000 1.082 268 T CB 0.011 69.003 68.868 0.207 0.000 0.939 268 T HN -0.013 nan 8.240 nan 0.000 0.506 269 I N 2.750 123.334 120.570 0.023 0.000 2.496 269 I HA 0.429 4.669 4.170 0.117 0.000 0.285 269 I C 1.137 177.246 176.117 -0.013 0.000 1.080 269 I CA -1.431 59.854 61.300 -0.025 0.000 1.404 269 I CB -0.138 37.809 38.000 -0.088 0.000 1.403 269 I HN 0.281 nan 8.210 nan 0.000 0.539 270 A N 4.706 127.515 122.820 -0.019 0.000 2.603 270 A HA 0.342 4.732 4.320 0.117 0.000 0.235 270 A C 1.337 178.902 177.584 -0.032 0.000 1.035 270 A CA 0.837 52.864 52.037 -0.016 0.000 0.755 270 A CB -0.470 18.512 19.000 -0.030 0.000 0.954 270 A HN 1.459 nan 8.150 nan 0.000 0.511 271 G N 1.196 109.984 108.800 -0.019 0.000 2.194 271 G HA2 -0.204 3.827 3.960 0.117 0.000 0.236 271 G HA3 -0.204 3.827 3.960 0.117 0.000 0.236 271 G C 0.115 175.003 174.900 -0.019 0.000 0.987 271 G CA 0.339 45.421 45.100 -0.031 0.000 0.635 271 G HN 1.060 nan 8.290 nan 0.000 0.520 272 D N 1.101 121.504 120.400 0.004 0.000 2.382 272 D HA 0.304 5.015 4.640 0.117 0.000 0.245 272 D C -0.653 175.686 176.300 0.065 0.000 1.120 272 D CA -1.278 52.749 54.000 0.044 0.000 0.890 272 D CB 1.453 42.299 40.800 0.076 0.000 1.201 272 D HN 0.034 nan 8.370 nan 0.000 0.433 273 P HA -0.136 nan 4.420 nan 0.000 0.220 273 P C 1.533 178.876 177.300 0.072 0.000 1.144 273 P CA 0.933 64.071 63.100 0.064 0.000 0.800 273 P CB 0.135 31.871 31.700 0.060 0.000 0.772 274 M N -2.047 117.623 119.600 0.116 0.000 2.358 274 M HA -0.079 4.471 4.480 0.117 0.000 0.264 274 M C 0.779 177.126 176.300 0.079 0.000 1.064 274 M CA 0.755 56.131 55.300 0.127 0.000 1.093 274 M CB -1.671 31.041 32.600 0.187 0.000 1.401 274 M HN -0.040 nan 8.290 nan 0.000 0.440 275 C N 0.945 120.279 119.300 0.057 0.000 4.235 275 C HA -0.159 4.371 4.460 0.117 0.000 0.301 275 C C 1.734 176.739 174.990 0.024 0.000 1.409 275 C CA 0.519 59.560 59.018 0.039 0.000 2.024 275 C CB -2.986 24.775 27.740 0.036 0.000 1.286 275 C HN 0.600 nan 8.230 nan 0.000 0.746 276 S N -1.812 113.896 115.700 0.012 0.000 3.200 276 S HA 0.401 4.941 4.470 0.117 0.000 0.209 276 S C 0.494 175.220 174.600 0.209 0.000 0.869 276 S CA 0.088 58.277 58.200 -0.018 0.000 0.820 276 S CB 0.033 63.062 63.200 -0.284 0.000 0.834 276 S HN 0.560 nan 8.310 nan 0.000 0.622 277 F N 1.965 121.898 119.950 -0.028 0.000 2.368 277 F HA 0.400 4.997 4.527 0.117 0.000 0.308 277 F C 0.922 176.709 175.800 -0.022 0.000 1.198 277 F CA -0.625 57.367 58.000 -0.014 0.000 1.130 277 F CB 0.453 39.454 39.000 0.001 0.000 1.300 277 F HN 0.166 nan 8.300 nan 0.000 0.537 278 N N 1.394 120.179 118.700 0.142 0.000 2.622 278 N HA 0.144 4.954 4.740 0.117 0.000 0.304 278 N C -0.980 174.526 175.510 -0.007 0.000 1.844 278 N CA -0.121 52.955 53.050 0.043 0.000 0.886 278 N CB 0.163 38.659 38.487 0.015 0.000 1.366 278 N HN 0.336 nan 8.380 nan 0.000 0.491 279 M N 0.210 119.805 119.600 -0.007 0.000 2.283 279 M HA 0.328 4.878 4.480 0.117 0.000 0.314 279 M C 0.961 177.212 176.300 -0.082 0.000 1.153 279 M CA -0.192 55.061 55.300 -0.078 0.000 1.084 279 M CB 0.905 33.421 32.600 -0.139 0.000 1.468 279 M HN 0.293 nan 8.290 nan 0.000 0.474 280 T N -2.211 112.276 114.554 -0.111 0.000 2.940 280 T HA 0.532 4.952 4.350 0.117 0.000 0.288 280 T C -2.346 172.255 174.700 -0.165 0.000 1.045 280 T CA -1.768 60.248 62.100 -0.139 0.000 1.018 280 T CB 1.847 70.623 68.868 -0.154 0.000 1.151 280 T HN 0.292 nan 8.240 nan 0.000 0.529 281 P HA -0.029 nan 4.420 nan 0.000 0.221 281 P C 1.699 178.859 177.300 -0.232 0.000 1.145 281 P CA 0.416 63.385 63.100 -0.218 0.000 0.795 281 P CB -0.192 31.311 31.700 -0.328 0.000 0.775 282 V N 0.106 119.801 119.914 -0.366 0.000 2.295 282 V HA -0.202 3.988 4.120 0.117 0.000 0.246 282 V C 2.642 178.711 176.094 -0.043 0.000 1.049 282 V CA 2.542 64.737 62.300 -0.176 0.000 1.024 282 V CB -1.928 29.787 31.823 -0.179 0.000 0.648 282 V HN 0.168 nan 8.190 nan 0.000 0.447 283 G N 0.527 109.282 108.800 -0.074 0.000 2.459 283 G HA2 -0.216 3.814 3.960 0.117 0.000 0.217 283 G HA3 -0.216 3.814 3.960 0.117 0.000 0.217 283 G C 1.451 176.356 174.900 0.008 0.000 1.183 283 G CA 1.053 46.129 45.100 -0.040 0.000 0.776 283 G HN 0.383 nan 8.290 nan 0.000 0.552 284 I N 2.064 122.628 120.570 -0.010 0.000 2.264 284 I HA -0.115 4.125 4.170 0.117 0.000 0.248 284 I C 2.990 179.185 176.117 0.130 0.000 1.111 284 I CA 1.273 62.614 61.300 0.068 0.000 1.382 284 I CB -1.678 36.367 38.000 0.075 0.000 1.060 284 I HN 0.234 nan 8.210 nan 0.000 0.418 285 G N 0.748 109.641 108.800 0.156 0.000 2.432 285 G HA2 -0.231 3.799 3.960 0.117 0.000 0.219 285 G HA3 -0.231 3.799 3.960 0.117 0.000 0.219 285 G C 1.855 176.780 174.900 0.042 0.000 1.135 285 G CA 0.365 45.566 45.100 0.168 0.000 0.767 285 G HN 0.353 nan 8.290 nan 0.000 0.550 286 K N -0.464 119.906 120.400 -0.050 0.000 2.103 286 K HA -0.020 4.370 4.320 0.117 0.000 0.204 286 K C 2.609 179.179 176.600 -0.050 0.000 1.052 286 K CA 0.943 57.072 56.287 -0.263 0.000 0.945 286 K CB -0.230 31.816 32.500 -0.756 0.000 0.722 286 K HN 0.337 nan 8.250 nan 0.000 0.443 287 C N 0.676 120.072 119.300 0.160 0.000 2.429 287 C HA -0.092 4.438 4.460 0.117 0.000 0.277 287 C C 2.493 177.573 174.990 0.150 0.000 1.262 287 C CA 0.215 59.408 59.018 0.291 0.000 1.733 287 C CB -0.736 27.195 27.740 0.318 0.000 2.010 287 C HN 0.459 nan 8.230 nan 0.000 0.483 288 L N 1.487 122.767 121.223 0.095 0.000 2.046 288 L HA -0.112 4.298 4.340 0.117 0.000 0.208 288 L C 2.412 179.257 176.870 -0.042 0.000 1.077 288 L CA 1.890 56.747 54.840 0.028 0.000 0.747 288 L CB -0.687 41.408 42.059 0.059 0.000 0.896 288 L HN 0.262 nan 8.230 nan 0.000 0.432 289 K N -1.581 118.803 120.400 -0.026 0.000 2.057 289 K HA -0.233 4.157 4.320 0.117 0.000 0.207 289 K C 2.166 178.689 176.600 -0.128 0.000 1.049 289 K CA 1.851 58.094 56.287 -0.073 0.000 0.931 289 K CB -0.531 31.934 32.500 -0.059 0.000 0.714 289 K HN 0.335 nan 8.250 nan 0.000 0.440 290 Y N 1.747 121.945 120.300 -0.171 0.000 2.165 290 Y HA -0.224 4.396 4.550 0.116 0.000 0.286 290 Y C 1.911 177.385 175.900 -0.712 0.000 1.155 290 Y CA 1.431 59.369 58.100 -0.269 0.000 1.164 290 Y CB -0.131 38.286 38.460 -0.071 0.000 0.978 290 Y HN -0.029 nan 8.280 nan 0.000 0.513 291 I N -0.645 119.542 120.570 -0.637 0.000 2.315 291 I HA -0.310 3.930 4.170 0.117 0.000 0.248 291 I C 2.172 177.853 176.117 -0.727 0.000 1.117 291 I CA 1.039 61.696 61.300 -1.071 0.000 1.404 291 I CB -0.316 37.379 38.000 -0.508 0.000 1.071 291 I HN 0.241 nan 8.210 nan 0.000 0.419 292 L N 0.448 121.430 121.223 -0.402 0.000 2.201 292 L HA -0.206 4.204 4.340 0.117 0.000 0.212 292 L C 2.574 179.303 176.870 -0.235 0.000 1.105 292 L CA 1.008 55.708 54.840 -0.233 0.000 0.775 292 L CB -0.503 41.466 42.059 -0.150 0.000 0.913 292 L HN 0.389 nan 8.230 nan 0.000 0.440 293 Q N -1.149 118.433 119.800 -0.362 0.000 2.364 293 Q HA -0.188 4.222 4.340 0.117 0.000 0.207 293 Q C 1.595 177.501 176.000 -0.157 0.000 0.970 293 Q CA 1.145 56.787 55.803 -0.268 0.000 0.888 293 Q CB -0.573 27.980 28.738 -0.308 0.000 0.951 293 Q HN 0.373 nan 8.270 nan 0.000 0.469 294 W N 1.316 122.446 121.300 -0.283 0.000 2.525 294 W HA 0.020 4.750 4.660 0.118 0.000 0.259 294 W C 0.154 176.602 176.519 -0.118 0.000 1.253 294 W CA 0.880 58.061 57.345 -0.273 0.000 1.262 294 W CB -0.695 28.588 29.460 -0.296 0.000 1.122 294 W HN 0.407 nan 8.180 nan 0.000 0.607 295 Q N -0.685 119.172 119.800 0.095 0.000 2.453 295 Q HA -0.214 4.196 4.340 0.117 0.000 0.294 295 Q C -0.284 175.758 176.000 0.071 0.000 1.295 295 Q CA 0.346 56.182 55.803 0.055 0.000 0.853 295 Q CB -2.171 26.588 28.738 0.035 0.000 1.193 295 Q HN 0.222 nan 8.270 nan 0.000 0.461 296 L N -0.315 120.966 121.223 0.097 0.000 2.360 296 L HA 0.676 5.086 4.340 0.117 0.000 0.271 296 L C 0.807 177.648 176.870 -0.049 0.000 1.057 296 L CA -0.720 54.137 54.840 0.028 0.000 0.803 296 L CB 0.905 43.009 42.059 0.073 0.000 1.207 296 L HN 0.240 nan 8.230 nan 0.000 0.445 297 A N 1.447 124.165 122.820 -0.170 0.000 2.573 297 A HA 0.253 4.643 4.320 0.117 0.000 0.250 297 A C 0.024 177.502 177.584 -0.177 0.000 1.049 297 A CA 0.515 52.419 52.037 -0.221 0.000 0.767 297 A CB -0.596 18.097 19.000 -0.512 0.000 0.965 297 A HN 0.660 nan 8.150 nan 0.000 0.514 298 T N 3.866 118.364 114.554 -0.094 0.000 2.890 298 T HA 0.451 4.871 4.350 0.117 0.000 0.295 298 T C -0.546 174.110 174.700 -0.073 0.000 0.993 298 T CA -0.262 61.800 62.100 -0.063 0.000 0.979 298 T CB 0.880 69.722 68.868 -0.043 0.000 0.967 298 T HN 0.575 nan 8.240 nan 0.000 0.441 299 L N 5.191 126.376 121.223 -0.063 0.000 2.265 299 L HA 0.561 4.971 4.340 0.117 0.000 0.289 299 L C -0.828 175.974 176.870 -0.113 0.000 1.033 299 L CA -0.878 53.915 54.840 -0.079 0.000 0.814 299 L CB 0.382 42.419 42.059 -0.037 0.000 1.203 299 L HN 0.507 nan 8.230 nan 0.000 0.423 300 I N 6.381 126.824 120.570 -0.212 0.000 2.336 300 I HA 0.373 4.613 4.170 0.117 0.000 0.292 300 I C -0.093 175.776 176.117 -0.413 0.000 0.991 300 I CA -0.312 60.789 61.300 -0.331 0.000 1.227 300 I CB 1.422 39.115 38.000 -0.513 0.000 1.366 300 I HN 0.554 nan 8.210 nan 0.000 0.466 301 L N 4.529 125.573 121.223 -0.298 0.000 2.341 301 L HA 0.684 5.094 4.340 0.117 0.000 0.267 301 L C 0.928 177.683 176.870 -0.192 0.000 1.009 301 L CA -0.618 54.092 54.840 -0.216 0.000 0.819 301 L CB 2.060 44.093 42.059 -0.043 0.000 1.323 301 L HN 0.650 nan 8.230 nan 0.000 0.425 302 G N -0.333 108.348 108.800 -0.200 0.000 2.873 302 G HA2 0.688 4.718 3.960 0.117 0.000 0.170 302 G HA3 0.688 4.718 3.960 0.117 0.000 0.170 302 G C 0.075 175.023 174.900 0.080 0.000 1.608 302 G CA 0.302 45.163 45.100 -0.397 0.000 1.084 302 G HN 0.969 nan 8.290 nan 0.000 0.563 303 G N -2.226 106.772 108.800 0.331 0.000 2.491 303 G HA2 0.528 4.558 3.960 0.117 0.000 0.183 303 G HA3 0.528 4.558 3.960 0.117 0.000 0.183 303 G C 0.372 175.451 174.900 0.299 0.000 1.221 303 G CA 0.268 45.528 45.100 0.268 0.000 0.996 303 G HN 1.376 nan 8.290 nan 0.000 0.474 304 G N -0.976 107.934 108.800 0.184 0.000 2.750 304 G HA2 0.621 4.652 3.960 0.117 0.000 0.250 304 G HA3 0.621 4.652 3.960 0.117 0.000 0.250 304 G C 0.696 175.446 174.900 -0.249 0.000 1.230 304 G CA 0.948 46.036 45.100 -0.019 0.000 0.883 304 G HN 2.222 nan 8.290 nan 0.000 0.573 305 G N -1.405 106.876 108.800 -0.866 0.000 2.308 305 G HA2 0.164 4.194 3.960 0.117 0.000 0.182 305 G HA3 0.164 4.194 3.960 0.117 0.000 0.182 305 G C -0.481 173.942 174.900 -0.795 0.000 1.488 305 G CA -0.414 44.311 45.100 -0.624 0.000 1.144 305 G HN 0.647 nan 8.290 nan 0.000 0.608 306 Y N 0.853 121.125 120.300 -0.046 0.000 2.453 306 Y HA 0.336 4.957 4.550 0.118 0.000 0.247 306 Y C 1.359 177.212 175.900 -0.078 0.000 1.124 306 Y CA -0.474 57.604 58.100 -0.037 0.000 1.243 306 Y CB 0.987 39.460 38.460 0.023 0.000 1.213 306 Y HN 0.483 nan 8.280 nan 0.000 0.523 307 N N 2.055 120.736 118.700 -0.033 0.000 2.521 307 N HA 0.115 4.926 4.740 0.117 0.000 0.236 307 N C 0.733 176.130 175.510 -0.189 0.000 1.067 307 N CA 0.197 53.190 53.050 -0.096 0.000 0.939 307 N CB 0.513 38.943 38.487 -0.096 0.000 1.201 307 N HN 0.347 nan 8.380 nan 0.000 0.511 308 L N 2.309 123.420 121.223 -0.187 0.000 2.012 308 L HA -0.173 4.237 4.340 0.117 0.000 0.210 308 L C 2.281 178.976 176.870 -0.292 0.000 1.073 308 L CA 1.564 56.260 54.840 -0.239 0.000 0.748 308 L CB -0.643 41.296 42.059 -0.200 0.000 0.891 308 L HN 0.491 nan 8.230 nan 0.000 0.431 309 A N 0.171 122.788 122.820 -0.338 0.000 1.930 309 A HA -0.182 4.208 4.320 0.117 0.000 0.217 309 A C 2.047 179.476 177.584 -0.257 0.000 1.175 309 A CA 1.746 53.505 52.037 -0.463 0.000 0.627 309 A CB -0.521 17.966 19.000 -0.856 0.000 0.815 309 A HN 0.403 nan 8.150 nan 0.000 0.443 310 N N -0.301 118.255 118.700 -0.240 0.000 2.244 310 N HA -0.082 4.728 4.740 0.117 0.000 0.183 310 N C 1.681 177.016 175.510 -0.292 0.000 1.016 310 N CA 1.758 54.688 53.050 -0.199 0.000 0.866 310 N CB -0.623 37.758 38.487 -0.176 0.000 0.980 310 N HN 0.477 nan 8.380 nan 0.000 0.430 311 T N 0.576 114.887 114.554 -0.406 0.000 2.737 311 T HA -0.044 4.376 4.350 0.117 0.000 0.265 311 T C 1.932 176.198 174.700 -0.723 0.000 1.038 311 T CA 1.348 63.016 62.100 -0.720 0.000 1.144 311 T CB -0.364 68.003 68.868 -0.835 0.000 0.866 311 T HN 0.312 nan 8.240 nan 0.000 0.434 312 A N 1.869 124.454 122.820 -0.391 0.000 1.883 312 A HA -0.167 4.223 4.320 0.117 0.000 0.217 312 A C 2.355 179.878 177.584 -0.101 0.000 1.186 312 A CA 1.635 53.563 52.037 -0.182 0.000 0.624 312 A CB -0.579 18.433 19.000 0.020 0.000 0.822 312 A HN 0.410 nan 8.150 nan 0.000 0.444 313 R N -1.216 119.271 120.500 -0.022 0.000 2.096 313 R HA -0.214 4.196 4.340 0.117 0.000 0.240 313 R C 2.435 178.688 176.300 -0.077 0.000 1.139 313 R CA 1.655 57.755 56.100 -0.001 0.000 0.952 313 R CB -1.036 29.273 30.300 0.016 0.000 0.854 313 R HN 0.691 nan 8.270 nan 0.000 0.436 314 C N -0.137 119.050 119.300 -0.188 0.000 2.442 314 C HA -0.121 4.409 4.460 0.117 0.000 0.279 314 C C 2.365 177.335 174.990 -0.035 0.000 1.237 314 C CA 0.464 59.392 59.018 -0.150 0.000 1.722 314 C CB -1.058 26.512 27.740 -0.283 0.000 2.056 314 C HN 0.626 nan 8.230 nan 0.000 0.469 315 W N 0.836 121.906 121.300 -0.384 0.000 2.402 315 W HA 0.047 4.772 4.660 0.109 0.000 0.286 315 W C 2.576 178.809 176.519 -0.476 0.000 1.221 315 W CA 1.352 58.205 57.345 -0.820 0.000 1.257 315 W CB -1.885 26.563 29.460 -1.688 0.000 1.120 315 W HN 0.347 nan 8.180 nan 0.000 0.551 316 T N -0.047 114.457 114.554 -0.084 0.000 2.708 316 T HA -0.282 4.138 4.350 0.117 0.000 0.266 316 T C 1.521 176.191 174.700 -0.050 0.000 1.037 316 T CA 1.779 63.849 62.100 -0.051 0.000 1.146 316 T CB -0.839 67.983 68.868 -0.076 0.000 0.865 316 T HN 0.145 nan 8.240 nan 0.000 0.435 317 Y N 1.863 122.079 120.300 -0.139 0.000 2.145 317 Y HA -0.093 4.526 4.550 0.115 0.000 0.286 317 Y C 2.011 177.895 175.900 -0.028 0.000 1.145 317 Y CA 1.185 59.211 58.100 -0.124 0.000 1.148 317 Y CB -0.538 37.859 38.460 -0.105 0.000 0.981 317 Y HN 0.115 nan 8.280 nan 0.000 0.507 318 L N -0.807 120.488 121.223 0.120 0.000 2.083 318 L HA -0.236 4.174 4.340 0.117 0.000 0.209 318 L C 2.289 179.252 176.870 0.155 0.000 1.083 318 L CA 1.766 56.694 54.840 0.147 0.000 0.752 318 L CB -0.974 41.307 42.059 0.369 0.000 0.899 318 L HN 0.231 nan 8.230 nan 0.000 0.433 319 T N -0.315 114.378 114.554 0.230 0.000 2.788 319 T HA -0.123 4.297 4.350 0.117 0.000 0.268 319 T C 1.881 176.579 174.700 -0.002 0.000 1.044 319 T CA 1.322 63.548 62.100 0.210 0.000 1.139 319 T CB -0.523 68.514 68.868 0.282 0.000 0.867 319 T HN 0.565 nan 8.240 nan 0.000 0.454 320 G N 1.042 109.768 108.800 -0.123 0.000 2.418 320 G HA2 -0.161 3.869 3.960 0.117 0.000 0.217 320 G HA3 -0.161 3.869 3.960 0.117 0.000 0.217 320 G C 1.702 176.467 174.900 -0.226 0.000 1.158 320 G CA 0.719 45.699 45.100 -0.199 0.000 0.771 320 G HN 0.420 nan 8.290 nan 0.000 0.545 321 V N 1.183 120.909 119.914 -0.313 0.000 2.287 321 V HA -0.206 3.984 4.120 0.117 0.000 0.248 321 V C 2.799 178.815 176.094 -0.130 0.000 1.053 321 V CA 1.760 63.905 62.300 -0.259 0.000 1.027 321 V CB -0.404 31.262 31.823 -0.262 0.000 0.646 321 V HN 0.408 nan 8.190 nan 0.000 0.447 322 I N -0.562 119.963 120.570 -0.075 0.000 2.264 322 I HA -0.257 3.983 4.170 0.117 0.000 0.248 322 I C 1.882 177.966 176.117 -0.055 0.000 1.111 322 I CA 1.633 62.905 61.300 -0.047 0.000 1.382 322 I CB -0.164 37.829 38.000 -0.012 0.000 1.060 322 I HN 0.260 nan 8.210 nan 0.000 0.418 323 L N 0.368 121.554 121.223 -0.062 0.000 2.611 323 L HA 0.213 4.623 4.340 0.117 0.000 0.229 323 L C 1.456 178.287 176.870 -0.064 0.000 1.137 323 L CA 0.225 55.031 54.840 -0.056 0.000 0.901 323 L CB -0.392 41.635 42.059 -0.054 0.000 1.098 323 L HN 0.434 nan 8.230 nan 0.000 0.456 324 G N 0.425 109.178 108.800 -0.079 0.000 2.258 324 G HA2 -0.273 3.757 3.960 0.117 0.000 0.274 324 G HA3 -0.273 3.757 3.960 0.117 0.000 0.274 324 G C 0.146 174.998 174.900 -0.079 0.000 1.021 324 G CA 0.306 45.359 45.100 -0.078 0.000 0.798 324 G HN 0.228 nan 8.290 nan 0.000 0.507 325 K N 0.432 120.774 120.400 -0.096 0.000 2.138 325 K HA 0.573 4.963 4.320 0.117 0.000 0.263 325 K C 0.121 176.654 176.600 -0.112 0.000 0.965 325 K CA -0.457 55.779 56.287 -0.085 0.000 0.868 325 K CB 1.448 33.906 32.500 -0.071 0.000 1.083 325 K HN 0.058 nan 8.250 nan 0.000 0.443 326 T N 3.225 117.736 114.554 -0.072 0.000 2.771 326 T HA 0.418 4.838 4.350 0.117 0.000 0.291 326 T C 0.384 175.062 174.700 -0.036 0.000 0.954 326 T CA -0.548 61.518 62.100 -0.057 0.000 1.045 326 T CB 0.384 69.241 68.868 -0.019 0.000 0.917 326 T HN 0.213 nan 8.240 nan 0.000 0.484 327 L N 2.108 123.300 121.223 -0.051 0.000 2.344 327 L HA 0.495 4.905 4.340 0.117 0.000 0.272 327 L C 0.987 177.910 176.870 0.088 0.000 1.035 327 L CA -0.958 53.859 54.840 -0.037 0.000 0.807 327 L CB 1.398 43.244 42.059 -0.355 0.000 1.237 327 L HN 0.550 nan 8.230 nan 0.000 0.442 328 S N 0.504 116.346 115.700 0.236 0.000 2.552 328 S HA -0.061 4.479 4.470 0.117 0.000 0.289 328 S C 1.331 176.077 174.600 0.242 0.000 1.304 328 S CA 0.156 58.488 58.200 0.219 0.000 1.063 328 S CB 0.913 64.229 63.200 0.193 0.000 0.848 328 S HN 0.725 nan 8.310 nan 0.000 0.499 329 S N 3.219 119.007 115.700 0.147 0.000 2.400 329 S HA -0.103 4.437 4.470 0.117 0.000 0.232 329 S C 0.323 175.016 174.600 0.154 0.000 1.025 329 S CA 1.036 59.312 58.200 0.127 0.000 0.993 329 S CB -0.547 62.702 63.200 0.081 0.000 0.808 329 S HN 0.867 nan 8.310 nan 0.000 0.478 330 E N 1.864 122.152 120.200 0.147 0.000 2.257 330 E HA 0.175 4.595 4.350 0.117 0.000 0.278 330 E C -0.392 176.289 176.600 0.135 0.000 1.049 330 E CA -0.378 56.105 56.400 0.138 0.000 0.876 330 E CB 0.463 30.222 29.700 0.098 0.000 1.035 330 E HN 0.280 nan 8.360 nan 0.000 0.419 331 I N 5.317 125.983 120.570 0.161 0.000 2.752 331 I HA -0.002 4.238 4.170 0.117 0.000 0.286 331 I C -1.913 174.279 176.117 0.125 0.000 1.180 331 I CA -1.800 59.553 61.300 0.087 0.000 1.404 331 I CB -0.689 37.326 38.000 0.025 0.000 1.389 331 I HN 0.269 nan 8.210 nan 0.000 0.549 332 P HA 0.043 nan 4.420 nan 0.000 0.271 332 P C -0.312 177.054 177.300 0.111 0.000 1.218 332 P CA -0.324 62.699 63.100 -0.128 0.000 0.780 332 P CB 0.488 31.967 31.700 -0.368 0.000 0.901 333 D N 2.133 122.439 120.400 -0.156 0.000 2.493 333 D HA 0.031 4.741 4.640 0.117 0.000 0.240 333 D C 0.098 176.424 176.300 0.042 0.000 1.142 333 D CA 1.171 54.975 54.000 -0.326 0.000 0.872 333 D CB 0.134 40.633 40.800 -0.501 0.000 1.173 333 D HN 0.503 nan 8.370 nan 0.000 0.467 334 H N 0.642 119.700 119.070 -0.020 0.000 2.863 334 H HA 0.145 4.758 4.556 0.095 0.000 0.274 334 H C 0.604 175.971 175.328 0.064 0.000 1.457 334 H CA -0.583 55.475 56.048 0.015 0.000 1.151 334 H CB 0.237 30.022 29.762 0.038 0.000 1.844 334 H HN 0.426 nan 8.280 nan 0.000 0.562 335 E N 0.249 120.391 120.200 -0.096 0.000 2.108 335 E HA -0.193 4.227 4.350 0.117 0.000 0.203 335 E C 0.108 176.412 176.600 -0.493 0.000 1.022 335 E CA 2.320 58.525 56.400 -0.326 0.000 0.823 335 E CB -0.134 29.324 29.700 -0.403 0.000 0.744 335 E HN 0.390 nan 8.360 nan 0.000 0.456 336 F N -0.746 118.994 119.950 -0.349 0.000 2.684 336 F HA 0.208 4.806 4.527 0.119 0.000 0.298 336 F C 0.965 176.761 175.800 -0.007 0.000 1.120 336 F CA -0.558 57.399 58.000 -0.072 0.000 1.332 336 F CB -0.047 39.060 39.000 0.178 0.000 0.986 336 F HN 0.024 nan 8.300 nan 0.000 0.524 337 F N 1.748 121.532 119.950 -0.276 0.000 2.085 337 F HA -0.393 4.199 4.527 0.108 0.000 0.299 337 F C 2.640 178.672 175.800 0.386 0.000 1.096 337 F CA 2.395 60.423 58.000 0.047 0.000 1.227 337 F CB -0.273 38.696 39.000 -0.052 0.000 0.983 337 F HN 0.129 nan 8.300 nan 0.000 0.482 338 T N -1.650 113.059 114.554 0.258 0.000 2.962 338 T HA -0.051 4.369 4.350 0.117 0.000 0.270 338 T C 1.968 176.701 174.700 0.055 0.000 1.088 338 T CA 0.702 62.917 62.100 0.193 0.000 1.127 338 T CB -0.937 68.026 68.868 0.159 0.000 0.883 338 T HN 0.339 nan 8.240 nan 0.000 0.493 339 A N 0.349 123.197 122.820 0.047 0.000 2.178 339 A HA 0.045 4.435 4.320 0.117 0.000 0.218 339 A C 1.502 178.796 177.584 -0.483 0.000 1.157 339 A CA 0.732 52.647 52.037 -0.204 0.000 0.689 339 A CB -0.899 17.949 19.000 -0.255 0.000 0.787 339 A HN 0.691 nan 8.150 nan 0.000 0.465 340 Y N -0.603 119.545 120.300 -0.253 0.000 2.467 340 Y HA 0.334 4.948 4.550 0.108 0.000 0.250 340 Y C 1.684 177.061 175.900 -0.872 0.000 1.155 340 Y CA -0.533 57.338 58.100 -0.382 0.000 1.249 340 Y CB -0.146 38.185 38.460 -0.216 0.000 1.146 340 Y HN 0.257 nan 8.280 nan 0.000 0.524 341 G N 1.445 109.649 108.800 -0.994 0.000 2.636 341 G HA2 0.190 4.220 3.960 0.117 0.000 0.246 341 G HA3 0.190 4.220 3.960 0.117 0.000 0.246 341 G C -1.197 173.378 174.900 -0.541 0.000 1.216 341 G CA -0.790 43.584 45.100 -1.210 0.000 0.854 341 G HN 0.078 nan 8.290 nan 0.000 0.572 342 P HA 0.100 nan 4.420 nan 0.000 0.240 342 P C 0.215 177.372 177.300 -0.239 0.000 1.190 342 P CA 0.596 63.534 63.100 -0.270 0.000 0.781 342 P CB 0.663 32.312 31.700 -0.084 0.000 0.931 343 D N -1.329 118.894 120.400 -0.295 0.000 2.338 343 D HA 0.010 4.720 4.640 0.117 0.000 0.208 343 D C 0.176 176.521 176.300 0.075 0.000 0.997 343 D CA 0.188 54.159 54.000 -0.048 0.000 0.880 343 D CB -0.505 40.273 40.800 -0.038 0.000 0.980 343 D HN 0.073 nan 8.370 nan 0.000 0.509 344 Y N -0.630 119.656 120.300 -0.024 0.000 3.589 344 Y HA -0.240 4.377 4.550 0.112 0.000 0.218 344 Y C 0.150 176.068 175.900 0.030 0.000 1.234 344 Y CA -0.079 57.995 58.100 -0.042 0.000 1.576 344 Y CB -2.311 36.075 38.460 -0.124 0.000 1.487 344 Y HN -0.077 nan 8.280 nan 0.000 0.616 345 V N -2.798 117.186 119.914 0.116 0.000 2.815 345 V HA 0.586 4.776 4.120 0.117 0.000 0.314 345 V C 0.755 176.906 176.094 0.094 0.000 1.064 345 V CA -0.985 61.380 62.300 0.107 0.000 0.952 345 V CB 1.986 33.852 31.823 0.072 0.000 1.020 345 V HN 0.091 nan 8.190 nan 0.000 0.439 346 L N 1.078 122.360 121.223 0.098 0.000 2.217 346 L HA 0.240 4.650 4.340 0.117 0.000 0.211 346 L C 1.188 178.054 176.870 -0.007 0.000 1.107 346 L CA 1.451 56.333 54.840 0.070 0.000 0.783 346 L CB -0.527 41.581 42.059 0.082 0.000 0.919 346 L HN 0.914 nan 8.230 nan 0.000 0.442 347 E N -0.013 120.172 120.200 -0.025 0.000 2.383 347 E HA 0.328 4.748 4.350 0.117 0.000 0.264 347 E C -0.563 175.991 176.600 -0.077 0.000 1.050 347 E CA 0.276 56.625 56.400 -0.085 0.000 0.896 347 E CB 0.791 30.448 29.700 -0.072 0.000 0.982 347 E HN 0.181 nan 8.360 nan 0.000 0.424 348 I N 1.919 122.422 120.570 -0.112 0.000 2.378 348 I HA 0.209 4.449 4.170 0.117 0.000 0.291 348 I C -0.283 175.783 176.117 -0.085 0.000 0.992 348 I CA -0.679 60.564 61.300 -0.095 0.000 1.154 348 I CB 1.848 39.781 38.000 -0.112 0.000 1.315 348 I HN 0.333 nan 8.210 nan 0.000 0.448 349 T N 6.857 121.372 114.554 -0.065 0.000 2.806 349 T HA 0.310 4.730 4.350 0.117 0.000 0.290 349 T C -2.255 172.415 174.700 -0.049 0.000 0.966 349 T CA -1.056 61.012 62.100 -0.053 0.000 1.060 349 T CB 0.888 69.731 68.868 -0.041 0.000 0.927 349 T HN 0.294 nan 8.240 nan 0.000 0.485 350 P HA 0.128 nan 4.420 nan 0.000 0.268 350 P C 0.030 177.315 177.300 -0.026 0.000 1.208 350 P CA -0.340 62.739 63.100 -0.035 0.000 0.777 350 P CB 0.400 32.081 31.700 -0.032 0.000 0.875 351 S N 0.807 116.496 115.700 -0.018 0.000 2.634 351 S HA 0.090 4.631 4.470 0.117 0.000 0.261 351 S C 1.034 175.628 174.600 -0.010 0.000 1.271 351 S CA -0.138 58.054 58.200 -0.013 0.000 0.985 351 S CB -0.031 63.165 63.200 -0.006 0.000 0.968 351 S HN 0.672 nan 8.310 nan 0.000 0.568 352 C N -0.389 118.906 119.300 -0.008 0.000 2.693 352 C HA 0.449 4.979 4.460 0.117 0.000 0.286 352 C C 0.999 175.987 174.990 -0.002 0.000 1.277 352 C CA -1.059 57.955 59.018 -0.006 0.000 1.705 352 C CB -1.719 26.017 27.740 -0.007 0.000 1.879 352 C HN 0.649 nan 8.230 nan 0.000 0.607 353 R N 2.916 123.417 120.500 0.001 0.000 2.623 353 R HA 0.226 4.636 4.340 0.117 0.000 0.271 353 R C -1.970 174.333 176.300 0.004 0.000 1.043 353 R CA -0.430 55.673 56.100 0.006 0.000 1.083 353 R CB 0.253 30.562 30.300 0.014 0.000 0.974 353 R HN 0.369 nan 8.270 nan 0.000 0.436 354 P HA -0.047 nan 4.420 nan 0.000 0.269 354 P C -0.623 176.678 177.300 0.002 0.000 1.209 354 P CA -0.097 63.004 63.100 0.002 0.000 0.776 354 P CB 0.501 32.203 31.700 0.003 0.000 0.876 355 D N 2.422 122.819 120.400 -0.005 0.000 2.339 355 D HA 0.053 4.763 4.640 0.117 0.000 0.241 355 D C 0.764 177.058 176.300 -0.009 0.000 1.183 355 D CA -0.227 53.765 54.000 -0.013 0.000 0.859 355 D CB 0.393 41.179 40.800 -0.022 0.000 1.067 355 D HN 0.111 nan 8.370 nan 0.000 0.484 356 R N 3.133 123.630 120.500 -0.004 0.000 2.356 356 R HA 0.121 4.531 4.340 0.117 0.000 0.234 356 R C -0.220 176.081 176.300 0.002 0.000 0.929 356 R CA -0.190 55.913 56.100 0.004 0.000 1.084 356 R CB -0.063 30.245 30.300 0.015 0.000 1.105 356 R HN 0.381 nan 8.270 nan 0.000 0.515 357 N N 2.652 121.343 118.700 -0.015 0.000 2.469 357 N HA 0.036 4.846 4.740 0.117 0.000 0.239 357 N C -0.309 175.193 175.510 -0.013 0.000 1.053 357 N CA 0.100 53.138 53.050 -0.021 0.000 0.937 357 N CB 1.196 39.650 38.487 -0.055 0.000 1.163 357 N HN -0.014 nan 8.380 nan 0.000 0.509 358 E N 2.413 122.615 120.200 0.005 0.000 2.366 358 E HA 0.038 4.458 4.350 0.117 0.000 0.266 358 E C -1.362 175.245 176.600 0.012 0.000 1.015 358 E CA -1.350 55.061 56.400 0.018 0.000 0.906 358 E CB 0.948 30.674 29.700 0.044 0.000 0.979 358 E HN 0.318 nan 8.360 nan 0.000 0.443 359 P HA -0.184 nan 4.420 nan 0.000 0.216 359 P C 1.237 178.539 177.300 0.003 0.000 1.150 359 P CA 1.330 64.427 63.100 -0.004 0.000 0.843 359 P CB 0.114 31.815 31.700 0.002 0.000 0.787 360 H N -0.498 118.545 119.070 -0.044 0.000 2.353 360 H HA -0.126 4.501 4.556 0.117 0.000 0.300 360 H C 2.220 177.511 175.328 -0.060 0.000 1.090 360 H CA 1.783 57.801 56.048 -0.050 0.000 1.327 360 H CB -0.115 29.625 29.762 -0.036 0.000 1.383 360 H HN -0.239 nan 8.280 nan 0.000 0.508 361 R N 0.476 120.965 120.500 -0.019 0.000 2.075 361 R HA -0.057 4.354 4.340 0.117 0.000 0.232 361 R C 2.071 178.293 176.300 -0.130 0.000 1.126 361 R CA 1.451 57.509 56.100 -0.069 0.000 0.963 361 R CB -0.712 29.601 30.300 0.021 0.000 0.858 361 R HN 0.393 nan 8.270 nan 0.000 0.435 362 I N 0.890 121.395 120.570 -0.108 0.000 2.226 362 I HA -0.221 4.019 4.170 0.117 0.000 0.245 362 I C 2.139 178.152 176.117 -0.174 0.000 1.100 362 I CA 1.396 62.620 61.300 -0.127 0.000 1.374 362 I CB -1.183 36.750 38.000 -0.111 0.000 1.057 362 I HN 0.291 nan 8.210 nan 0.000 0.413 363 Q N 0.889 120.570 119.800 -0.199 0.000 2.084 363 Q HA -0.235 4.175 4.340 0.117 0.000 0.202 363 Q C 2.242 178.044 176.000 -0.329 0.000 0.978 363 Q CA 1.747 57.410 55.803 -0.232 0.000 0.844 363 Q CB -0.326 28.286 28.738 -0.211 0.000 0.898 363 Q HN 0.504 nan 8.270 nan 0.000 0.426 364 Q N -0.493 119.047 119.800 -0.433 0.000 2.061 364 Q HA -0.175 4.235 4.340 0.117 0.000 0.204 364 Q C 2.002 177.620 176.000 -0.637 0.000 0.984 364 Q CA 1.826 57.275 55.803 -0.590 0.000 0.846 364 Q CB -0.193 28.246 28.738 -0.498 0.000 0.902 364 Q HN 0.522 nan 8.270 nan 0.000 0.421 365 I N 0.370 120.760 120.570 -0.301 0.000 2.179 365 I HA -0.327 3.914 4.170 0.117 0.000 0.242 365 I C 2.200 178.246 176.117 -0.120 0.000 1.088 365 I CA 1.023 62.256 61.300 -0.111 0.000 1.357 365 I CB -0.224 37.733 38.000 -0.072 0.000 1.051 365 I HN 0.282 nan 8.210 nan 0.000 0.409 366 L N 0.374 121.499 121.223 -0.163 0.000 2.079 366 L HA -0.234 4.176 4.340 0.117 0.000 0.210 366 L C 2.240 179.030 176.870 -0.132 0.000 1.081 366 L CA 1.183 55.942 54.840 -0.136 0.000 0.752 366 L CB -0.743 41.228 42.059 -0.146 0.000 0.896 366 L HN 0.356 nan 8.230 nan 0.000 0.433 367 N N -0.633 117.937 118.700 -0.216 0.000 2.216 367 N HA -0.160 4.650 4.740 0.117 0.000 0.183 367 N C 1.838 177.289 175.510 -0.098 0.000 1.017 367 N CA 1.218 54.152 53.050 -0.193 0.000 0.861 367 N CB -0.274 38.055 38.487 -0.264 0.000 0.986 367 N HN 0.416 nan 8.380 nan 0.000 0.428 368 Y N 1.210 121.476 120.300 -0.056 0.000 2.128 368 Y HA -0.102 4.517 4.550 0.117 0.000 0.284 368 Y C 2.354 178.238 175.900 -0.026 0.000 1.154 368 Y CA 0.521 58.599 58.100 -0.037 0.000 1.149 368 Y CB -0.224 38.207 38.460 -0.047 0.000 0.976 368 Y HN -0.024 nan 8.280 nan 0.000 0.505 369 I N 0.201 120.837 120.570 0.109 0.000 2.226 369 I HA -0.308 3.932 4.170 0.117 0.000 0.245 369 I C 2.477 178.609 176.117 0.025 0.000 1.100 369 I CA 1.399 62.728 61.300 0.049 0.000 1.374 369 I CB -0.355 37.647 38.000 0.003 0.000 1.057 369 I HN 0.134 nan 8.210 nan 0.000 0.413 370 K N 1.164 121.565 120.400 0.001 0.000 2.044 370 K HA -0.200 4.190 4.320 0.117 0.000 0.210 370 K C 2.108 178.707 176.600 -0.001 0.000 1.049 370 K CA 1.895 58.174 56.287 -0.013 0.000 0.927 370 K CB -0.492 31.988 32.500 -0.033 0.000 0.713 370 K HN 0.386 nan 8.250 nan 0.000 0.443 371 G N 0.722 109.539 108.800 0.028 0.000 2.433 371 G HA2 -0.275 3.755 3.960 0.117 0.000 0.216 371 G HA3 -0.275 3.755 3.960 0.117 0.000 0.216 371 G C 1.274 176.214 174.900 0.067 0.000 1.186 371 G CA 0.907 46.035 45.100 0.046 0.000 0.779 371 G HN 0.299 nan 8.290 nan 0.000 0.543 372 N N 0.640 119.400 118.700 0.101 0.000 2.094 372 N HA -0.072 4.738 4.740 0.117 0.000 0.191 372 N C 2.183 177.706 175.510 0.022 0.000 1.023 372 N CA 0.795 53.920 53.050 0.125 0.000 0.857 372 N CB -0.412 38.185 38.487 0.182 0.000 1.013 372 N HN 0.297 nan 8.380 nan 0.000 0.426 373 L N 1.038 122.257 121.223 -0.007 0.000 2.376 373 L HA -0.010 4.400 4.340 0.117 0.000 0.219 373 L C 1.893 178.707 176.870 -0.094 0.000 1.133 373 L CA 0.548 55.351 54.840 -0.061 0.000 0.816 373 L CB -0.126 41.908 42.059 -0.042 0.000 0.933 373 L HN 0.054 nan 8.230 nan 0.000 0.449 374 K N -0.405 119.929 120.400 -0.109 0.000 2.281 374 K HA -0.183 4.207 4.320 0.117 0.000 0.203 374 K C 1.688 178.107 176.600 -0.301 0.000 1.046 374 K CA 1.298 57.470 56.287 -0.191 0.000 0.938 374 K CB -0.335 32.029 32.500 -0.227 0.000 0.737 374 K HN 0.460 nan 8.250 nan 0.000 0.458 375 H N -0.141 118.718 119.070 -0.351 0.000 2.502 375 H HA 0.033 4.659 4.556 0.117 0.000 0.283 375 H C 0.258 175.469 175.328 -0.196 0.000 1.015 375 H CA 0.096 55.911 56.048 -0.387 0.000 1.298 375 H CB 0.192 29.385 29.762 -0.948 0.000 1.411 375 H HN -0.186 nan 8.280 nan 0.000 0.556 376 V N 2.487 122.341 119.914 -0.099 0.000 2.397 376 V HA 0.113 4.303 4.120 0.117 0.000 0.262 376 V C -0.272 175.834 176.094 0.019 0.000 1.047 376 V CA -0.150 62.105 62.300 -0.076 0.000 1.003 376 V CB 0.334 32.009 31.823 -0.247 0.000 1.037 376 V HN 0.013 nan 8.190 nan 0.000 0.480 377 V N 6.495 126.471 119.914 0.102 0.000 2.569 377 V HA 0.493 4.683 4.120 0.117 0.000 0.301 377 V C -0.124 176.026 176.094 0.094 0.000 1.044 377 V CA -0.610 61.725 62.300 0.058 0.000 0.874 377 V CB 1.781 33.618 31.823 0.024 0.000 1.002 377 V HN 0.495 nan 8.190 nan 0.000 0.424 378 I N 0.000 120.597 120.570 0.045 0.000 2.984 378 I HA 0.000 4.240 4.170 0.117 0.000 0.288 378 I CA 0.000 61.313 61.300 0.022 0.000 1.566 378 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 378 I HN 0.000 nan 8.210 nan 0.000 0.494