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 3pnu_1_A DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM KLKNPLDMHL HLRDNQMLEL IAPLSARDFC AAVIMPNLIP DATA SEQUENCE PLCNLEDLKA YKMRILKACK DENFTPLMTL FFKNYDEKFL YSAKDEIFGI DATA SEQUENCE XLYPAGITTN SNGGVSSFDI EYLKPTLEAM SDLNIPLLVH GETNDFVMDR DATA SEQUENCE ESNFAKIYEK LAKHFPRLKI VMEHITTKTL CELLKDYENL YATITLHHLI DATA SEQUENCE ITLDDVIGGK MNPHLFCKPI AKRYEDKEAL CELAFSGYEK VMFGSDSAPH DATA SEQUENCE PKXXXXXXGC AAGVFSAPVI LPVLAELFKQ NSSEENLQKF LSDNTCKIYD DATA SEQUENCE LKFKEDKILT LEEKEWQVPN VYEDKYNQVV PYMAGEILKF QLKH 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.640 176.600 0.067 0.000 1.382 -8 E CA 0.000 56.431 56.400 0.051 0.000 0.976 -8 E CB 0.000 29.722 29.700 0.036 0.000 0.812 -7 N N 1.680 120.410 118.700 0.051 0.000 2.348 -7 N HA -0.049 4.688 4.740 -0.005 0.000 0.185 -7 N C 0.473 176.025 175.510 0.070 0.000 1.019 -7 N CA 0.934 54.017 53.050 0.056 0.000 0.880 -7 N CB 0.217 38.719 38.487 0.025 0.000 0.965 -7 N HN 0.466 nan 8.380 nan 0.000 0.437 -6 L N 0.251 121.495 121.223 0.037 0.000 2.346 -6 L HA 0.457 4.794 4.340 -0.005 0.000 0.274 -6 L C -1.395 175.455 176.870 -0.033 0.000 1.007 -6 L CA -1.070 53.727 54.840 -0.071 0.000 0.818 -6 L CB 1.049 43.020 42.059 -0.145 0.000 1.284 -6 L HN 0.224 nan 8.230 nan 0.000 0.424 -5 Y N 1.385 121.505 120.300 -0.300 0.000 2.625 -5 Y HA 0.669 5.216 4.550 -0.005 0.000 0.338 -5 Y C -1.543 174.074 175.900 -0.472 0.000 1.123 -5 Y CA -1.348 56.581 58.100 -0.286 0.000 1.046 -5 Y CB 0.867 39.287 38.460 -0.067 0.000 1.299 -5 Y HN 0.380 nan 8.280 nan 0.000 0.464 -4 F N 0.546 120.585 119.950 0.147 0.000 2.456 -4 F HA 0.376 4.900 4.527 -0.005 0.000 0.364 -4 F C 2.005 177.869 175.800 0.108 0.000 1.092 -4 F CA -0.334 57.699 58.000 0.056 0.000 1.125 -4 F CB 0.389 39.416 39.000 0.046 0.000 1.543 -4 F HN 0.802 nan 8.300 nan 0.000 0.504 -3 Q N 0.162 120.143 119.800 0.301 0.000 2.191 -3 Q HA -0.295 4.042 4.340 -0.005 0.000 0.220 -3 Q C -0.180 175.915 176.000 0.158 0.000 1.076 -3 Q CA 2.570 58.474 55.803 0.169 0.000 0.945 -3 Q CB -0.341 28.469 28.738 0.121 0.000 1.081 -3 Q HN 0.620 nan 8.270 nan 0.000 0.460 -2 S N -1.240 114.568 115.700 0.180 0.000 2.667 -2 S HA 0.288 4.756 4.470 -0.005 0.000 0.292 -2 S C -1.057 173.676 174.600 0.221 0.000 1.126 -2 S CA -0.718 57.594 58.200 0.186 0.000 0.881 -2 S CB 1.509 64.772 63.200 0.104 0.000 1.132 -2 S HN 0.454 nan 8.310 nan 0.000 0.492 -1 N N 1.797 120.599 118.700 0.170 0.000 2.374 -1 N HA 0.114 4.852 4.740 -0.005 0.000 0.298 -1 N C -0.036 175.568 175.510 0.156 0.000 1.273 -1 N CA -0.174 52.950 53.050 0.124 0.000 1.093 -1 N CB -0.048 38.541 38.487 0.170 0.000 1.486 -1 N HN 0.660 nan 8.380 nan 0.000 0.488 0 A N 4.063 126.968 122.820 0.142 0.000 2.981 0 A HA 0.031 4.348 4.320 -0.005 0.000 0.280 0 A C 0.454 178.075 177.584 0.062 0.000 1.797 0 A CA -0.116 51.981 52.037 0.101 0.000 1.456 0 A CB -0.510 18.550 19.000 0.101 0.000 1.057 0 A HN 0.709 nan 8.150 nan 0.000 0.602 1 M N 2.197 121.825 119.600 0.047 0.000 2.108 1 M HA 0.387 4.864 4.480 -0.005 0.000 0.354 1 M C -0.707 175.570 176.300 -0.039 0.000 1.229 1 M CA -0.350 54.943 55.300 -0.012 0.000 1.081 1 M CB 0.532 33.094 32.600 -0.062 0.000 1.606 1 M HN 0.317 nan 8.290 nan 0.000 0.467 2 K N 5.108 125.479 120.400 -0.048 0.000 2.159 2 K HA 0.653 4.970 4.320 -0.005 0.000 0.266 2 K C -1.343 175.200 176.600 -0.095 0.000 0.975 2 K CA -0.124 56.123 56.287 -0.066 0.000 0.865 2 K CB 1.548 34.017 32.500 -0.052 0.000 1.087 2 K HN 0.672 nan 8.250 nan 0.000 0.446 3 L N 2.278 123.428 121.223 -0.121 0.000 2.362 3 L HA 0.487 4.824 4.340 -0.005 0.000 0.275 3 L C -0.425 176.354 176.870 -0.152 0.000 0.998 3 L CA -0.848 53.903 54.840 -0.149 0.000 0.820 3 L CB 1.902 43.845 42.059 -0.193 0.000 1.270 3 L HN 0.472 nan 8.230 nan 0.000 0.415 4 K N 3.662 123.973 120.400 -0.149 0.000 2.265 4 K HA 0.288 4.605 4.320 -0.005 0.000 0.267 4 K C -0.378 176.085 176.600 -0.228 0.000 0.994 4 K CA -0.475 55.708 56.287 -0.174 0.000 0.860 4 K CB 0.695 33.110 32.500 -0.142 0.000 1.099 4 K HN 0.591 nan 8.250 nan 0.000 0.448 5 N N 2.961 121.481 118.700 -0.301 0.000 2.688 5 N HA -0.117 4.620 4.740 -0.005 0.000 0.258 5 N C -2.611 172.780 175.510 -0.197 0.000 1.016 5 N CA 0.523 53.331 53.050 -0.404 0.000 0.747 5 N CB -1.032 36.907 38.487 -0.913 0.000 0.895 5 N HN 0.580 nan 8.380 nan 0.000 0.543 6 P HA 0.084 nan 4.420 nan 0.000 0.268 6 P C 0.164 177.634 177.300 0.283 0.000 1.204 6 P CA 0.244 63.331 63.100 -0.021 0.000 0.768 6 P CB 0.757 32.267 31.700 -0.316 0.000 0.842 7 L N 2.738 124.167 121.223 0.344 0.000 2.365 7 L HA 0.414 4.751 4.340 -0.005 0.000 0.273 7 L C 0.334 177.346 176.870 0.235 0.000 1.000 7 L CA -0.628 54.388 54.840 0.292 0.000 0.819 7 L CB 1.948 44.082 42.059 0.125 0.000 1.284 7 L HN 0.253 nan 8.230 nan 0.000 0.418 8 D N 3.986 124.318 120.400 -0.113 0.000 2.454 8 D HA 0.234 4.871 4.640 -0.005 0.000 0.225 8 D C 0.422 176.548 176.300 -0.290 0.000 1.081 8 D CA -0.407 53.366 54.000 -0.379 0.000 0.864 8 D CB 1.168 41.438 40.800 -0.882 0.000 1.040 8 D HN 0.311 nan 8.370 nan 0.000 0.517 9 M N 2.336 121.782 119.600 -0.257 0.000 2.633 9 M HA 0.060 4.537 4.480 -0.005 0.000 0.226 9 M C -0.090 176.098 176.300 -0.186 0.000 1.137 9 M CA 0.218 55.376 55.300 -0.237 0.000 1.020 9 M CB -1.292 31.221 32.600 -0.146 0.000 1.675 9 M HN 0.465 nan 8.290 nan 0.000 0.500 10 H N 0.071 118.952 119.070 -0.315 0.000 3.221 10 H HA 0.511 5.064 4.556 -0.005 0.000 0.324 10 H C -2.074 173.112 175.328 -0.237 0.000 1.212 10 H CA -0.552 55.345 56.048 -0.252 0.000 1.624 10 H CB 0.900 30.536 29.762 -0.211 0.000 1.899 10 H HN 0.117 nan 8.280 nan 0.000 0.538 11 L N 4.456 125.549 121.223 -0.218 0.000 2.422 11 L HA 0.442 4.779 4.340 -0.005 0.000 0.264 11 L C -1.539 175.204 176.870 -0.212 0.000 0.984 11 L CA -0.483 54.285 54.840 -0.120 0.000 0.819 11 L CB 1.713 43.712 42.059 -0.100 0.000 1.330 11 L HN 0.693 nan 8.230 nan 0.000 0.410 12 H N 6.618 125.756 119.070 0.114 0.000 2.541 12 H HA 0.425 4.978 4.556 -0.005 0.000 0.316 12 H C 0.059 175.463 175.328 0.126 0.000 1.043 12 H CA -0.272 55.852 56.048 0.126 0.000 1.232 12 H CB 2.104 31.943 29.762 0.127 0.000 1.406 12 H HN 0.633 nan 8.280 nan 0.000 0.469 13 L N 2.480 123.845 121.223 0.238 0.000 2.766 13 L HA 0.081 4.418 4.340 -0.005 0.000 0.242 13 L C 0.766 177.757 176.870 0.201 0.000 1.136 13 L CA -0.070 54.889 54.840 0.198 0.000 0.933 13 L CB 0.186 42.343 42.059 0.164 0.000 1.241 13 L HN 0.500 nan 8.230 nan 0.000 0.522 14 R N 0.649 121.269 120.500 0.200 0.000 3.895 14 R HA -0.239 4.098 4.340 -0.005 0.000 0.431 14 R C -0.175 176.203 176.300 0.130 0.000 0.241 14 R CA 1.566 57.729 56.100 0.105 0.000 1.369 14 R CB -1.325 28.995 30.300 0.035 0.000 1.017 14 R HN 0.293 nan 8.270 nan 0.000 0.556 15 D N -0.336 120.109 120.400 0.074 0.000 2.713 15 D HA 0.341 4.978 4.640 -0.005 0.000 0.306 15 D C -0.082 176.237 176.300 0.032 0.000 1.299 15 D CA 0.367 54.422 54.000 0.092 0.000 0.823 15 D CB 0.418 41.203 40.800 -0.025 0.000 1.353 15 D HN 0.438 nan 8.370 nan 0.000 0.447 16 N N -0.165 118.549 118.700 0.022 0.000 1.156 16 N HA -0.293 4.444 4.740 -0.005 0.000 0.125 16 N C 1.117 176.577 175.510 -0.084 0.000 0.726 16 N CA 1.624 54.647 53.050 -0.045 0.000 0.887 16 N CB -1.075 37.368 38.487 -0.073 0.000 1.163 16 N HN 0.500 nan 8.380 nan 0.000 0.564 17 Q N -0.314 119.384 119.800 -0.170 0.000 2.167 17 Q HA 0.099 4.436 4.340 -0.005 0.000 0.202 17 Q C 2.062 178.027 176.000 -0.060 0.000 0.970 17 Q CA 1.861 57.530 55.803 -0.224 0.000 0.855 17 Q CB -0.225 28.216 28.738 -0.494 0.000 0.911 17 Q HN 0.573 nan 8.270 nan 0.000 0.438 18 M N -0.022 119.560 119.600 -0.030 0.000 2.117 18 M HA -0.107 4.370 4.480 -0.005 0.000 0.262 18 M C 1.654 177.959 176.300 0.009 0.000 1.065 18 M CA 1.263 56.558 55.300 -0.008 0.000 1.114 18 M CB -0.511 32.077 32.600 -0.019 0.000 1.361 18 M HN 0.315 nan 8.290 nan 0.000 0.408 19 L N 0.609 121.850 121.223 0.029 0.000 2.013 19 L HA -0.211 4.126 4.340 -0.005 0.000 0.212 19 L C 1.918 178.807 176.870 0.033 0.000 1.073 19 L CA 2.150 57.024 54.840 0.056 0.000 0.753 19 L CB -1.123 40.995 42.059 0.098 0.000 0.890 19 L HN 0.501 nan 8.230 nan 0.000 0.432 20 E N -0.957 119.255 120.200 0.020 0.000 2.209 20 E HA -0.245 4.102 4.350 -0.005 0.000 0.196 20 E C 2.012 178.638 176.600 0.043 0.000 0.993 20 E CA 1.298 57.713 56.400 0.025 0.000 0.819 20 E CB -0.243 29.467 29.700 0.017 0.000 0.745 20 E HN 0.448 nan 8.360 nan 0.000 0.477 21 L N 0.650 121.901 121.223 0.048 0.000 2.145 21 L HA 0.032 4.370 4.340 -0.005 0.000 0.201 21 L C 2.020 178.925 176.870 0.059 0.000 1.075 21 L CA 1.199 56.077 54.840 0.064 0.000 0.773 21 L CB -0.104 41.992 42.059 0.060 0.000 0.936 21 L HN 0.166 nan 8.230 nan 0.000 0.451 22 I N -3.304 117.290 120.570 0.041 0.000 2.867 22 I HA 0.190 4.358 4.170 -0.005 0.000 0.265 22 I C 2.299 178.462 176.117 0.077 0.000 1.162 22 I CA 0.879 62.237 61.300 0.096 0.000 1.471 22 I CB -0.845 37.223 38.000 0.113 0.000 1.123 22 I HN 0.090 nan 8.210 nan 0.000 0.440 23 A N 2.478 125.312 122.820 0.024 0.000 1.903 23 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 23 A C 0.292 177.799 177.584 -0.130 0.000 1.191 23 A CA 2.245 54.248 52.037 -0.057 0.000 0.638 23 A CB -2.133 16.836 19.000 -0.053 0.000 0.823 23 A HN 0.395 nan 8.150 nan 0.000 0.451 24 P HA -0.113 nan 4.420 nan 0.000 0.218 24 P C 1.308 178.573 177.300 -0.058 0.000 1.148 24 P CA 0.821 63.879 63.100 -0.070 0.000 0.822 24 P CB -0.161 31.537 31.700 -0.004 0.000 0.784 25 L N -1.729 119.482 121.223 -0.020 0.000 2.201 25 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 25 L C 2.114 178.973 176.870 -0.019 0.000 1.105 25 L CA 1.312 56.142 54.840 -0.017 0.000 0.775 25 L CB -0.628 41.417 42.059 -0.023 0.000 0.913 25 L HN 0.009 nan 8.230 nan 0.000 0.440 26 S N -0.499 115.163 115.700 -0.063 0.000 2.452 26 S HA 0.101 4.568 4.470 -0.005 0.000 0.225 26 S C 2.190 176.705 174.600 -0.143 0.000 1.057 26 S CA 0.612 58.795 58.200 -0.028 0.000 0.949 26 S CB 0.021 63.150 63.200 -0.119 0.000 0.836 26 S HN 0.395 nan 8.310 nan 0.000 0.518 27 A N 2.332 124.829 122.820 -0.537 0.000 2.032 27 A HA -0.176 4.142 4.320 -0.005 0.000 0.221 27 A C 2.030 179.505 177.584 -0.181 0.000 1.165 27 A CA 1.706 53.278 52.037 -0.775 0.000 0.645 27 A CB -0.569 17.993 19.000 -0.731 0.000 0.807 27 A HN 0.451 nan 8.150 nan 0.000 0.453 28 R N -0.620 119.821 120.500 -0.099 0.000 2.090 28 R HA -0.118 4.219 4.340 -0.005 0.000 0.228 28 R C 0.535 176.815 176.300 -0.033 0.000 1.110 28 R CA 1.774 57.853 56.100 -0.036 0.000 0.973 28 R CB -0.194 30.090 30.300 -0.026 0.000 0.869 28 R HN 0.373 nan 8.270 nan 0.000 0.440 29 D N -1.030 119.355 120.400 -0.024 0.000 2.367 29 D HA 0.111 4.748 4.640 -0.005 0.000 0.207 29 D C -0.498 175.554 176.300 -0.414 0.000 1.034 29 D CA 0.517 54.397 54.000 -0.199 0.000 0.861 29 D CB 0.309 40.971 40.800 -0.230 0.000 0.943 29 D HN 0.049 nan 8.370 nan 0.000 0.515 30 F N -0.133 119.853 119.950 0.059 0.000 2.546 30 F HA 0.189 4.714 4.527 -0.004 0.000 0.320 30 F C 1.464 177.417 175.800 0.254 0.000 1.076 30 F CA -1.237 56.848 58.000 0.142 0.000 0.928 30 F CB 1.488 40.615 39.000 0.211 0.000 1.189 30 F HN -0.096 nan 8.300 nan 0.000 0.465 31 C N 0.074 119.551 119.300 0.294 0.000 2.563 31 C HA 0.771 5.228 4.460 -0.005 0.000 0.268 31 C C 0.669 175.706 174.990 0.079 0.000 1.365 31 C CA 0.252 59.380 59.018 0.184 0.000 1.754 31 C CB -1.307 26.449 27.740 0.027 0.000 1.932 31 C HN 0.792 nan 8.230 nan 0.000 0.536 32 A N -0.327 122.530 122.820 0.063 0.000 2.597 32 A HA 0.842 5.160 4.320 -0.005 0.000 0.292 32 A C -1.167 176.322 177.584 -0.159 0.000 1.057 32 A CA 0.256 52.092 52.037 -0.335 0.000 0.674 32 A CB 0.346 19.217 19.000 -0.215 0.000 1.278 32 A HN 1.800 nan 8.150 nan 0.000 0.416 33 A N 0.095 122.718 122.820 -0.329 0.000 2.547 33 A HA 0.651 4.968 4.320 -0.005 0.000 0.297 33 A C -1.009 176.390 177.584 -0.308 0.000 1.056 33 A CA -0.402 51.515 52.037 -0.200 0.000 0.688 33 A CB 1.059 20.082 19.000 0.039 0.000 1.282 33 A HN 1.714 nan 8.150 nan 0.000 0.400 34 V N 3.615 123.306 119.914 -0.373 0.000 2.470 34 V HA 0.179 4.296 4.120 -0.005 0.000 0.276 34 V C -0.104 175.836 176.094 -0.257 0.000 1.040 34 V CA -0.054 62.004 62.300 -0.404 0.000 1.008 34 V CB 0.542 32.103 31.823 -0.437 0.000 0.990 34 V HN 0.577 nan 8.190 nan 0.000 0.477 35 I N 6.347 126.811 120.570 -0.176 0.000 2.297 35 I HA 0.332 4.499 4.170 -0.005 0.000 0.291 35 I C 0.272 176.360 176.117 -0.048 0.000 1.033 35 I CA -0.673 60.579 61.300 -0.081 0.000 1.253 35 I CB 1.141 39.130 38.000 -0.018 0.000 1.396 35 I HN 0.463 nan 8.210 nan 0.000 0.476 36 M N 9.112 128.627 119.600 -0.143 0.000 2.243 36 M HA 0.228 4.705 4.480 -0.005 0.000 0.341 36 M C -1.565 174.835 176.300 0.168 0.000 1.130 36 M CA -2.028 53.227 55.300 -0.076 0.000 1.162 36 M CB 0.174 32.574 32.600 -0.333 0.000 1.497 36 M HN 0.259 nan 8.290 nan 0.000 0.456 37 P HA 0.076 nan 4.420 nan 0.000 0.263 37 P C -0.356 177.116 177.300 0.287 0.000 1.448 37 P CA -0.006 63.263 63.100 0.281 0.000 0.983 37 P CB -0.450 31.454 31.700 0.341 0.000 1.481 38 N N 1.397 120.283 118.700 0.311 0.000 3.193 38 N HA 0.030 4.767 4.740 -0.005 0.000 0.312 38 N C -0.240 175.271 175.510 0.001 0.000 1.261 38 N CA 0.169 53.296 53.050 0.127 0.000 1.208 38 N CB -0.692 37.767 38.487 -0.046 0.000 1.471 38 N HN 0.204 nan 8.380 nan 0.000 0.548 39 L N 0.002 121.185 121.223 -0.066 0.000 2.416 39 L HA 0.543 4.881 4.340 -0.005 0.000 0.263 39 L C 0.541 177.315 176.870 -0.160 0.000 1.065 39 L CA -1.184 53.570 54.840 -0.143 0.000 0.798 39 L CB 1.045 42.952 42.059 -0.254 0.000 1.267 39 L HN 0.112 nan 8.230 nan 0.000 0.467 40 I N 2.040 122.523 120.570 -0.144 0.000 2.371 40 I HA 0.274 4.442 4.170 -0.005 0.000 0.282 40 I C -1.870 174.174 176.117 -0.122 0.000 1.031 40 I CA -1.574 59.647 61.300 -0.133 0.000 1.180 40 I CB 0.974 38.914 38.000 -0.099 0.000 1.336 40 I HN 0.444 nan 8.210 nan 0.000 0.467 41 P HA 0.466 nan 4.420 nan 0.000 0.276 41 P C -2.797 174.380 177.300 -0.204 0.000 1.261 41 P CA -1.754 61.245 63.100 -0.168 0.000 0.800 41 P CB -0.099 31.516 31.700 -0.141 0.000 1.066 42 P HA 0.184 nan 4.420 nan 0.000 0.275 42 P C -0.259 176.953 177.300 -0.146 0.000 1.227 42 P CA -0.197 62.710 63.100 -0.322 0.000 0.781 42 P CB 0.330 31.478 31.700 -0.921 0.000 0.906 43 L N 2.916 124.135 121.223 -0.006 0.000 2.698 43 L HA -0.002 4.335 4.340 -0.005 0.000 0.272 43 L C 0.458 177.433 176.870 0.174 0.000 1.154 43 L CA 0.269 55.155 54.840 0.076 0.000 0.964 43 L CB -0.640 41.491 42.059 0.119 0.000 1.272 43 L HN 0.530 nan 8.230 nan 0.000 0.483 44 C N 2.370 121.752 119.300 0.138 0.000 3.386 44 C HA 0.245 4.702 4.460 -0.005 0.000 0.279 44 C C 0.344 175.455 174.990 0.202 0.000 1.508 44 C CA -0.563 58.588 59.018 0.223 0.000 1.801 44 C CB -1.257 26.548 27.740 0.108 0.000 2.798 44 C HN 0.983 nan 8.230 nan 0.000 0.605 45 N N -1.241 117.571 118.700 0.187 0.000 2.484 45 N HA 0.392 5.129 4.740 -0.005 0.000 0.269 45 N C 0.052 175.679 175.510 0.195 0.000 1.237 45 N CA -0.895 52.302 53.050 0.245 0.000 0.838 45 N CB 0.350 38.937 38.487 0.166 0.000 1.593 45 N HN -0.105 nan 8.380 nan 0.000 0.485 46 L N -0.096 121.237 121.223 0.184 0.000 2.079 46 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 46 L C 1.562 178.462 176.870 0.049 0.000 1.081 46 L CA 1.523 56.396 54.840 0.055 0.000 0.752 46 L CB -0.432 41.603 42.059 -0.040 0.000 0.896 46 L HN 0.657 nan 8.230 nan 0.000 0.433 47 E N 0.292 120.529 120.200 0.060 0.000 2.038 47 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 47 E C 1.869 178.501 176.600 0.053 0.000 1.000 47 E CA 1.507 57.934 56.400 0.046 0.000 0.803 47 E CB -0.298 29.429 29.700 0.044 0.000 0.750 47 E HN 0.418 nan 8.360 nan 0.000 0.448 48 D N -0.171 120.267 120.400 0.064 0.000 2.178 48 D HA -0.111 4.527 4.640 -0.005 0.000 0.202 48 D C 1.972 178.335 176.300 0.105 0.000 0.974 48 D CA 0.457 54.497 54.000 0.066 0.000 0.841 48 D CB -0.218 40.610 40.800 0.045 0.000 0.953 48 D HN 0.073 nan 8.370 nan 0.000 0.478 49 L N 1.397 122.686 121.223 0.110 0.000 2.017 49 L HA -0.136 4.202 4.340 -0.005 0.000 0.208 49 L C 2.159 179.096 176.870 0.112 0.000 1.073 49 L CA 1.758 56.681 54.840 0.139 0.000 0.745 49 L CB -0.421 41.699 42.059 0.101 0.000 0.894 49 L HN -0.158 nan 8.230 nan 0.000 0.432 50 K N -0.600 119.837 120.400 0.061 0.000 2.032 50 K HA -0.225 4.092 4.320 -0.005 0.000 0.209 50 K C 1.982 178.611 176.600 0.049 0.000 1.048 50 K CA 1.557 57.863 56.287 0.032 0.000 0.927 50 K CB -0.323 32.185 32.500 0.013 0.000 0.712 50 K HN 0.443 nan 8.250 nan 0.000 0.441 51 A N 0.672 123.534 122.820 0.070 0.000 1.892 51 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 51 A C 2.135 179.796 177.584 0.130 0.000 1.188 51 A CA 1.764 53.849 52.037 0.079 0.000 0.631 51 A CB -1.070 17.973 19.000 0.073 0.000 0.822 51 A HN 0.621 nan 8.150 nan 0.000 0.447 52 Y N 0.690 120.997 120.300 0.012 0.000 2.181 52 Y HA -0.170 4.378 4.550 -0.003 0.000 0.288 52 Y C 2.313 178.225 175.900 0.019 0.000 1.146 52 Y CA 2.029 60.139 58.100 0.016 0.000 1.164 52 Y CB -0.502 37.972 38.460 0.023 0.000 0.982 52 Y HN 0.386 nan 8.280 nan 0.000 0.515 53 K N -0.545 119.820 120.400 -0.059 0.000 2.009 53 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 53 K C 2.018 178.561 176.600 -0.096 0.000 1.049 53 K CA 2.000 58.199 56.287 -0.147 0.000 0.929 53 K CB -0.185 32.272 32.500 -0.072 0.000 0.714 53 K HN 0.205 nan 8.250 nan 0.000 0.440 54 M N 0.966 120.547 119.600 -0.031 0.000 2.082 54 M HA -0.197 4.280 4.480 -0.005 0.000 0.258 54 M C 2.091 178.382 176.300 -0.015 0.000 1.069 54 M CA 1.714 57.005 55.300 -0.014 0.000 1.102 54 M CB -1.146 31.458 32.600 0.006 0.000 1.336 54 M HN 0.206 nan 8.290 nan 0.000 0.404 55 R N -0.057 120.442 120.500 -0.001 0.000 2.091 55 R HA -0.105 4.233 4.340 -0.005 0.000 0.238 55 R C 2.237 178.518 176.300 -0.031 0.000 1.136 55 R CA 1.375 57.483 56.100 0.012 0.000 0.959 55 R CB -0.599 29.754 30.300 0.088 0.000 0.856 55 R HN 0.391 nan 8.270 nan 0.000 0.437 56 I N 0.984 121.481 120.570 -0.122 0.000 2.179 56 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 56 I C 2.357 178.460 176.117 -0.023 0.000 1.088 56 I CA 1.346 62.574 61.300 -0.119 0.000 1.357 56 I CB -0.384 37.480 38.000 -0.226 0.000 1.051 56 I HN 0.128 nan 8.210 nan 0.000 0.409 57 L N 0.511 121.723 121.223 -0.018 0.000 2.043 57 L HA -0.258 4.079 4.340 -0.005 0.000 0.212 57 L C 2.638 179.520 176.870 0.020 0.000 1.075 57 L CA 1.613 56.465 54.840 0.020 0.000 0.752 57 L CB -0.616 41.446 42.059 0.004 0.000 0.891 57 L HN 0.223 nan 8.230 nan 0.000 0.432 58 K N -0.089 120.316 120.400 0.008 0.000 2.026 58 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 58 K C 2.212 178.820 176.600 0.013 0.000 1.048 58 K CA 1.372 57.666 56.287 0.012 0.000 0.929 58 K CB -0.274 32.233 32.500 0.010 0.000 0.713 58 K HN 0.281 nan 8.250 nan 0.000 0.439 59 A N 0.791 123.616 122.820 0.007 0.000 2.024 59 A HA -0.186 4.131 4.320 -0.005 0.000 0.220 59 A C 2.280 179.862 177.584 -0.002 0.000 1.164 59 A CA 1.529 53.569 52.037 0.005 0.000 0.643 59 A CB -0.771 18.230 19.000 0.002 0.000 0.806 59 A HN 0.430 nan 8.150 nan 0.000 0.451 60 C N -1.924 117.376 119.300 -0.000 0.000 2.507 60 C HA 0.221 4.678 4.460 -0.005 0.000 0.280 60 C C 1.538 176.534 174.990 0.010 0.000 1.345 60 C CA 0.172 59.183 59.018 -0.012 0.000 1.736 60 C CB -0.752 27.004 27.740 0.027 0.000 2.060 60 C HN 0.723 nan 8.230 nan 0.000 0.498 61 K N 0.755 121.169 120.400 0.024 0.000 1.979 61 K HA -0.274 4.043 4.320 -0.005 0.000 0.143 61 K C 0.407 177.026 176.600 0.031 0.000 1.185 61 K CA 1.898 58.200 56.287 0.024 0.000 0.336 61 K CB -1.555 30.957 32.500 0.020 0.000 0.680 61 K HN 0.488 nan 8.250 nan 0.000 0.783 62 D N 2.131 122.547 120.400 0.026 0.000 2.378 62 D HA -0.024 4.613 4.640 -0.005 0.000 0.227 62 D C 0.052 176.372 176.300 0.033 0.000 1.012 62 D CA 0.782 54.798 54.000 0.026 0.000 0.905 62 D CB -0.090 40.722 40.800 0.020 0.000 0.895 62 D HN 0.214 nan 8.370 nan 0.000 0.532 63 E N 0.743 120.968 120.200 0.041 0.000 2.366 63 E HA 0.089 4.436 4.350 -0.005 0.000 0.266 63 E C -0.192 176.469 176.600 0.102 0.000 1.051 63 E CA -0.437 55.997 56.400 0.056 0.000 0.884 63 E CB 0.553 30.274 29.700 0.035 0.000 1.006 63 E HN 0.106 nan 8.360 nan 0.000 0.417 64 N N 2.628 121.389 118.700 0.102 0.000 2.415 64 N HA 0.128 4.865 4.740 -0.005 0.000 0.250 64 N C -1.715 173.927 175.510 0.220 0.000 1.127 64 N CA -0.039 53.080 53.050 0.115 0.000 0.945 64 N CB -0.356 38.172 38.487 0.068 0.000 1.196 64 N HN 0.361 nan 8.380 nan 0.000 0.499 65 F N 1.983 121.945 119.950 0.019 0.000 2.651 65 F HA 0.297 4.821 4.527 -0.005 0.000 0.329 65 F C -1.225 174.579 175.800 0.006 0.000 1.186 65 F CA -0.513 57.502 58.000 0.024 0.000 1.046 65 F CB 1.226 40.241 39.000 0.024 0.000 1.296 65 F HN 0.135 nan 8.300 nan 0.000 0.497 66 T N 7.926 122.097 114.554 -0.639 0.000 2.770 66 T HA 0.395 4.742 4.350 -0.005 0.000 0.297 66 T C -2.816 171.383 174.700 -0.836 0.000 0.997 66 T CA -1.312 60.464 62.100 -0.540 0.000 0.949 66 T CB 1.115 69.817 68.868 -0.278 0.000 0.941 66 T HN 0.286 nan 8.240 nan 0.000 0.457 67 P HA 0.285 nan 4.420 nan 0.000 0.282 67 P C -0.770 176.341 177.300 -0.314 0.000 1.262 67 P CA -0.486 62.344 63.100 -0.450 0.000 0.773 67 P CB 0.721 32.312 31.700 -0.182 0.000 0.879 68 L N 4.498 125.522 121.223 -0.332 0.000 2.259 68 L HA 0.313 4.650 4.340 -0.005 0.000 0.288 68 L C 0.918 177.688 176.870 -0.166 0.000 1.051 68 L CA -0.565 54.099 54.840 -0.293 0.000 0.824 68 L CB 0.321 42.015 42.059 -0.608 0.000 1.206 68 L HN 0.195 nan 8.230 nan 0.000 0.429 69 M N 2.605 122.166 119.600 -0.066 0.000 2.241 69 M HA 0.376 4.853 4.480 -0.005 0.000 0.335 69 M C 0.392 176.725 176.300 0.055 0.000 1.122 69 M CA -0.055 55.243 55.300 -0.003 0.000 1.164 69 M CB 1.009 33.610 32.600 0.002 0.000 1.459 69 M HN 0.580 nan 8.290 nan 0.000 0.461 70 T N 0.186 114.791 114.554 0.085 0.000 2.896 70 T HA 0.809 5.156 4.350 -0.005 0.000 0.297 70 T C -0.556 174.234 174.700 0.151 0.000 1.108 70 T CA -1.003 61.160 62.100 0.105 0.000 1.004 70 T CB 1.595 70.520 68.868 0.095 0.000 1.159 70 T HN 0.535 nan 8.240 nan 0.000 0.499 71 L N 1.530 122.848 121.223 0.158 0.000 2.344 71 L HA 0.600 4.937 4.340 -0.005 0.000 0.272 71 L C -0.326 176.750 176.870 0.344 0.000 1.035 71 L CA -1.274 53.708 54.840 0.236 0.000 0.807 71 L CB 1.500 43.655 42.059 0.160 0.000 1.237 71 L HN 0.723 nan 8.230 nan 0.000 0.442 72 F N 1.491 121.601 119.950 0.265 0.000 2.456 72 F HA 0.212 4.736 4.527 -0.006 0.000 0.358 72 F C 0.084 176.085 175.800 0.334 0.000 1.095 72 F CA -0.254 57.930 58.000 0.307 0.000 1.216 72 F CB 0.608 39.744 39.000 0.227 0.000 1.125 72 F HN 0.196 nan 8.300 nan 0.000 0.549 73 F N 7.576 127.462 119.950 -0.107 0.000 2.518 73 F HA 0.324 4.847 4.527 -0.007 0.000 0.359 73 F C -0.172 175.606 175.800 -0.037 0.000 1.118 73 F CA 0.215 58.211 58.000 -0.006 0.000 1.287 73 F CB 0.238 39.166 39.000 -0.119 0.000 1.132 73 F HN 0.624 nan 8.300 nan 0.000 0.587 74 K N 2.775 122.513 120.400 -1.103 0.000 2.614 74 K HA 0.320 4.637 4.320 -0.005 0.000 0.293 74 K C -1.349 174.424 176.600 -1.377 0.000 1.045 74 K CA -1.056 54.692 56.287 -0.899 0.000 0.880 74 K CB 0.517 32.625 32.500 -0.653 0.000 1.552 74 K HN 0.331 nan 8.250 nan 0.000 0.404 75 N N 1.394 119.601 118.700 -0.822 0.000 3.210 75 N HA 0.104 4.841 4.740 -0.005 0.000 0.314 75 N C -0.957 174.255 175.510 -0.497 0.000 1.291 75 N CA 0.109 52.784 53.050 -0.625 0.000 1.202 75 N CB -1.006 37.184 38.487 -0.495 0.000 1.475 75 N HN 0.333 nan 8.380 nan 0.000 0.554 76 Y N 0.594 120.650 120.300 -0.405 0.000 2.652 76 Y HA -0.108 4.441 4.550 -0.002 0.000 0.344 76 Y C 1.327 177.150 175.900 -0.128 0.000 1.254 76 Y CA -0.525 57.405 58.100 -0.282 0.000 1.480 76 Y CB 0.423 38.764 38.460 -0.199 0.000 1.345 76 Y HN 0.306 nan 8.280 nan 0.000 0.617 77 D N -0.284 120.192 120.400 0.127 0.000 2.437 77 D HA 0.068 4.705 4.640 -0.005 0.000 0.259 77 D C 0.871 177.265 176.300 0.156 0.000 1.118 77 D CA -0.625 53.435 54.000 0.100 0.000 1.017 77 D CB 0.637 41.478 40.800 0.068 0.000 1.120 77 D HN 0.495 nan 8.370 nan 0.000 0.541 78 E N 0.387 120.651 120.200 0.106 0.000 2.058 78 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 78 E C 1.604 178.279 176.600 0.126 0.000 0.997 78 E CA 1.369 57.832 56.400 0.105 0.000 0.801 78 E CB -0.127 29.613 29.700 0.066 0.000 0.746 78 E HN 0.625 nan 8.360 nan 0.000 0.450 79 K N -0.541 119.925 120.400 0.111 0.000 2.044 79 K HA -0.195 4.122 4.320 -0.005 0.000 0.210 79 K C 2.303 178.995 176.600 0.154 0.000 1.049 79 K CA 1.742 58.096 56.287 0.111 0.000 0.927 79 K CB -0.498 32.052 32.500 0.084 0.000 0.713 79 K HN 0.124 nan 8.250 nan 0.000 0.443 80 F N 1.290 121.266 119.950 0.044 0.000 2.186 80 F HA -0.102 4.424 4.527 -0.002 0.000 0.299 80 F C 1.613 177.392 175.800 -0.035 0.000 1.090 80 F CA 1.161 59.167 58.000 0.011 0.000 1.307 80 F CB -0.017 38.996 39.000 0.023 0.000 1.019 80 F HN -0.021 nan 8.300 nan 0.000 0.489 81 L N -0.911 120.370 121.223 0.097 0.000 2.056 81 L HA -0.233 4.104 4.340 -0.005 0.000 0.207 81 L C 2.342 179.148 176.870 -0.107 0.000 1.078 81 L CA 1.530 56.349 54.840 -0.036 0.000 0.749 81 L CB -1.033 41.072 42.059 0.077 0.000 0.901 81 L HN 0.248 nan 8.230 nan 0.000 0.433 82 Y N 0.936 121.167 120.300 -0.116 0.000 2.274 82 Y HA -0.293 4.254 4.550 -0.005 0.000 0.290 82 Y C 2.824 178.627 175.900 -0.161 0.000 1.145 82 Y CA 1.625 59.659 58.100 -0.110 0.000 1.203 82 Y CB -0.107 38.314 38.460 -0.065 0.000 0.984 82 Y HN 0.256 nan 8.280 nan 0.000 0.533 83 S N -0.746 114.839 115.700 -0.192 0.000 2.489 83 S HA 0.096 4.563 4.470 -0.005 0.000 0.228 83 S C 1.814 176.174 174.600 -0.400 0.000 0.995 83 S CA 0.425 58.454 58.200 -0.286 0.000 0.934 83 S CB -0.286 62.786 63.200 -0.214 0.000 0.771 83 S HN 0.440 nan 8.310 nan 0.000 0.522 84 A N 2.431 124.962 122.820 -0.482 0.000 2.197 84 A HA 0.246 4.563 4.320 -0.005 0.000 0.210 84 A C 2.014 179.413 177.584 -0.308 0.000 1.180 84 A CA 0.426 52.200 52.037 -0.439 0.000 0.846 84 A CB -0.335 18.301 19.000 -0.606 0.000 0.884 84 A HN 0.672 nan 8.150 nan 0.000 0.487 85 K N 0.116 120.333 120.400 -0.304 0.000 2.173 85 K HA -0.212 4.105 4.320 -0.005 0.000 0.207 85 K C 0.327 176.798 176.600 -0.215 0.000 1.046 85 K CA 1.889 58.031 56.287 -0.242 0.000 0.929 85 K CB -0.321 32.031 32.500 -0.246 0.000 0.720 85 K HN 0.263 nan 8.250 nan 0.000 0.453 86 D N 0.402 120.665 120.400 -0.228 0.000 2.354 86 D HA -0.012 4.625 4.640 -0.005 0.000 0.209 86 D C 1.363 177.574 176.300 -0.148 0.000 1.015 86 D CA 0.409 54.302 54.000 -0.179 0.000 0.867 86 D CB 0.368 41.059 40.800 -0.182 0.000 0.933 86 D HN 0.309 nan 8.370 nan 0.000 0.520 87 E N 0.536 120.642 120.200 -0.157 0.000 2.340 87 E HA 0.106 4.453 4.350 -0.005 0.000 0.194 87 E C 1.296 177.841 176.600 -0.092 0.000 0.996 87 E CA 0.121 56.449 56.400 -0.121 0.000 0.869 87 E CB 1.080 30.701 29.700 -0.132 0.000 0.835 87 E HN 0.456 nan 8.360 nan 0.000 0.493 88 I N -3.234 117.275 120.570 -0.102 0.000 2.646 88 I HA 0.351 4.518 4.170 -0.005 0.000 0.299 88 I C 0.650 176.738 176.117 -0.048 0.000 1.036 88 I CA -0.875 60.393 61.300 -0.054 0.000 1.074 88 I CB 1.596 39.561 38.000 -0.059 0.000 1.258 88 I HN -0.265 nan 8.210 nan 0.000 0.430 89 F N 3.504 123.365 119.950 -0.148 0.000 2.219 89 F HA 0.511 5.035 4.527 -0.005 0.000 0.294 89 F C 0.952 176.651 175.800 -0.167 0.000 1.086 89 F CA 1.206 59.088 58.000 -0.195 0.000 1.330 89 F CB 0.400 39.256 39.000 -0.240 0.000 1.047 89 F HN 0.714 nan 8.300 nan 0.000 0.495 90 G N -0.301 108.493 108.800 -0.009 0.000 2.600 90 G HA2 0.492 4.449 3.960 -0.005 0.000 0.293 90 G HA3 0.492 4.449 3.960 -0.005 0.000 0.293 90 G C -1.626 173.300 174.900 0.043 0.000 1.408 90 G CA -0.703 44.370 45.100 -0.046 0.000 0.782 90 G HN 0.068 nan 8.290 nan 0.000 0.482 94 Y N 5.246 125.409 120.300 -0.230 0.000 2.328 94 Y HA 0.522 5.070 4.550 -0.005 0.000 0.337 94 Y C -2.149 173.737 175.900 -0.023 0.000 0.966 94 Y CA -2.053 55.980 58.100 -0.111 0.000 1.136 94 Y CB 1.642 40.025 38.460 -0.128 0.000 1.170 94 Y HN 0.392 nan 8.280 nan 0.000 0.470 95 P HA 0.072 nan 4.420 nan 0.000 0.271 95 P C -0.674 176.728 177.300 0.170 0.000 1.216 95 P CA -0.275 62.965 63.100 0.234 0.000 0.776 95 P CB 0.684 32.588 31.700 0.339 0.000 0.881 96 A N 3.717 126.620 122.820 0.137 0.000 2.572 96 A HA 0.312 4.629 4.320 -0.005 0.000 0.256 96 A C 1.451 179.089 177.584 0.089 0.000 1.041 96 A CA 0.724 52.827 52.037 0.110 0.000 0.790 96 A CB -1.591 17.454 19.000 0.075 0.000 0.947 96 A HN 0.908 nan 8.150 nan 0.000 0.518 97 G N 1.977 110.819 108.800 0.071 0.000 2.395 97 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.300 97 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.300 97 G C 0.437 175.356 174.900 0.032 0.000 0.998 97 G CA 0.651 45.775 45.100 0.039 0.000 1.046 97 G HN 1.389 nan 8.290 nan 0.000 0.513 98 I N -1.235 119.346 120.570 0.018 0.000 3.616 98 I HA 0.389 4.556 4.170 -0.005 0.000 0.296 98 I C 1.354 177.434 176.117 -0.062 0.000 1.226 98 I CA 1.868 63.166 61.300 -0.003 0.000 1.394 98 I CB 0.658 38.665 38.000 0.011 0.000 1.171 98 I HN 0.315 nan 8.210 nan 0.000 0.442 99 T N -1.465 113.018 114.554 -0.118 0.000 2.645 99 T HA 0.314 4.661 4.350 -0.005 0.000 0.273 99 T C -0.577 174.069 174.700 -0.090 0.000 0.960 99 T CA -0.424 61.602 62.100 -0.123 0.000 1.051 99 T CB 1.057 69.783 68.868 -0.237 0.000 1.366 99 T HN -0.024 nan 8.240 nan 0.000 0.536 100 T N 3.984 118.494 114.554 -0.074 0.000 2.761 100 T HA 0.212 4.560 4.350 -0.005 0.000 0.287 100 T C -0.416 174.203 174.700 -0.135 0.000 0.931 100 T CA 0.220 62.280 62.100 -0.066 0.000 1.164 100 T CB -0.719 68.138 68.868 -0.018 0.000 0.876 100 T HN 0.643 nan 8.240 nan 0.000 0.534 101 N N 2.061 120.693 118.700 -0.114 0.000 2.643 101 N HA -0.148 4.589 4.740 -0.005 0.000 0.267 101 N C 0.463 175.866 175.510 -0.178 0.000 1.158 101 N CA 1.007 53.971 53.050 -0.142 0.000 0.684 101 N CB -1.444 36.956 38.487 -0.145 0.000 0.879 101 N HN 0.831 nan 8.380 nan 0.000 0.553 102 S N -2.394 113.250 115.700 -0.092 0.000 2.960 102 S HA 0.199 4.666 4.470 -0.005 0.000 0.256 102 S C 1.019 175.675 174.600 0.093 0.000 1.017 102 S CA -0.413 57.807 58.200 0.034 0.000 1.144 102 S CB 0.284 63.478 63.200 -0.010 0.000 1.109 102 S HN 0.227 nan 8.310 nan 0.000 0.638 103 N N 2.741 121.447 118.700 0.009 0.000 2.272 103 N HA 0.030 4.768 4.740 -0.005 0.000 0.185 103 N C 1.521 177.050 175.510 0.030 0.000 1.014 103 N CA 1.498 54.554 53.050 0.010 0.000 0.870 103 N CB -0.497 37.975 38.487 -0.025 0.000 0.975 103 N HN 0.634 nan 8.380 nan 0.000 0.433 104 G N -0.674 108.135 108.800 0.016 0.000 3.314 104 G HA2 0.276 4.233 3.960 -0.005 0.000 0.238 104 G HA3 0.276 4.233 3.960 -0.005 0.000 0.238 104 G C 0.669 175.740 174.900 0.285 0.000 1.184 104 G CA -0.065 45.057 45.100 0.037 0.000 0.806 104 G HN 0.361 nan 8.290 nan 0.000 0.536 105 G N -0.372 108.634 108.800 0.345 0.000 2.653 105 G HA2 0.362 4.319 3.960 -0.005 0.000 0.265 105 G HA3 0.362 4.319 3.960 -0.005 0.000 0.265 105 G C -0.078 174.941 174.900 0.198 0.000 1.237 105 G CA -0.395 44.926 45.100 0.367 0.000 0.946 105 G HN 0.129 nan 8.290 nan 0.000 0.522 106 V N 0.427 120.409 119.914 0.113 0.000 2.637 106 V HA 0.248 4.366 4.120 -0.005 0.000 0.296 106 V C 1.211 177.250 176.094 -0.093 0.000 1.046 106 V CA 0.829 63.113 62.300 -0.026 0.000 1.066 106 V CB 1.375 33.044 31.823 -0.257 0.000 0.968 106 V HN 0.917 nan 8.190 nan 0.000 0.483 107 S N 1.539 117.168 115.700 -0.119 0.000 2.730 107 S HA 0.322 4.790 4.470 -0.005 0.000 0.244 107 S C 0.242 174.738 174.600 -0.175 0.000 1.022 107 S CA 0.065 58.207 58.200 -0.097 0.000 1.014 107 S CB 0.484 63.651 63.200 -0.054 0.000 0.963 107 S HN 0.719 nan 8.310 nan 0.000 0.540 108 S N 0.030 115.525 115.700 -0.342 0.000 2.543 108 S HA 0.651 5.119 4.470 -0.005 0.000 0.273 108 S C -1.538 172.803 174.600 -0.432 0.000 1.152 108 S CA -0.625 57.384 58.200 -0.318 0.000 0.910 108 S CB 0.567 63.500 63.200 -0.446 0.000 1.105 108 S HN 0.237 nan 8.310 nan 0.000 0.465 109 F N 1.968 121.896 119.950 -0.036 0.000 2.850 109 F HA 0.308 4.834 4.527 -0.003 0.000 0.306 109 F C 0.629 176.425 175.800 -0.007 0.000 1.162 109 F CA -0.725 57.263 58.000 -0.019 0.000 1.327 109 F CB 0.368 39.310 39.000 -0.097 0.000 0.953 109 F HN 0.575 nan 8.300 nan 0.000 0.507 110 D N 0.873 121.329 120.400 0.094 0.000 2.450 110 D HA -0.010 4.627 4.640 -0.005 0.000 0.247 110 D C 1.543 177.921 176.300 0.131 0.000 1.162 110 D CA 0.213 54.259 54.000 0.076 0.000 0.879 110 D CB 0.788 41.604 40.800 0.027 0.000 1.163 110 D HN 0.003 nan 8.370 nan 0.000 0.472 111 I N 3.351 123.951 120.570 0.050 0.000 2.208 111 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 111 I C 1.997 178.198 176.117 0.139 0.000 1.097 111 I CA 1.255 62.581 61.300 0.043 0.000 1.363 111 I CB -0.836 37.026 38.000 -0.229 0.000 1.051 111 I HN 0.614 nan 8.210 nan 0.000 0.413 112 E N -0.271 119.998 120.200 0.115 0.000 2.106 112 E HA -0.233 4.114 4.350 -0.005 0.000 0.192 112 E C 2.135 178.833 176.600 0.163 0.000 0.984 112 E CA 0.905 57.383 56.400 0.129 0.000 0.806 112 E CB -0.603 29.154 29.700 0.095 0.000 0.750 112 E HN 0.540 nan 8.360 nan 0.000 0.458 113 Y N 1.244 121.571 120.300 0.044 0.000 2.165 113 Y HA -0.175 4.372 4.550 -0.004 0.000 0.286 113 Y C 2.008 177.942 175.900 0.056 0.000 1.155 113 Y CA 1.512 59.632 58.100 0.033 0.000 1.164 113 Y CB -0.151 38.314 38.460 0.008 0.000 0.978 113 Y HN -0.057 nan 8.280 nan 0.000 0.513 114 L N -0.230 121.060 121.223 0.112 0.000 2.529 114 L HA 0.013 4.350 4.340 -0.005 0.000 0.223 114 L C 2.336 179.248 176.870 0.070 0.000 1.113 114 L CA 0.431 55.300 54.840 0.048 0.000 0.861 114 L CB -0.350 41.774 42.059 0.108 0.000 1.012 114 L HN 0.073 nan 8.230 nan 0.000 0.461 115 K N 1.326 121.841 120.400 0.190 0.000 2.020 115 K HA -0.189 4.128 4.320 -0.005 0.000 0.212 115 K C -0.541 176.166 176.600 0.178 0.000 1.050 115 K CA 1.847 58.320 56.287 0.311 0.000 0.929 115 K CB -0.776 31.900 32.500 0.293 0.000 0.714 115 K HN 0.107 nan 8.250 nan 0.000 0.443 116 P HA -0.142 nan 4.420 nan 0.000 0.215 116 P C 0.975 178.304 177.300 0.049 0.000 1.157 116 P CA 1.797 64.935 63.100 0.063 0.000 0.874 116 P CB -0.118 31.593 31.700 0.018 0.000 0.790 117 T N -0.087 114.474 114.554 0.012 0.000 2.708 117 T HA -0.089 4.259 4.350 -0.005 0.000 0.266 117 T C 1.778 176.493 174.700 0.025 0.000 1.037 117 T CA 1.136 63.249 62.100 0.021 0.000 1.146 117 T CB -0.984 67.876 68.868 -0.015 0.000 0.865 117 T HN 0.061 nan 8.240 nan 0.000 0.435 118 L N 0.605 121.782 121.223 -0.078 0.000 2.201 118 L HA -0.041 4.296 4.340 -0.005 0.000 0.212 118 L C 2.683 179.491 176.870 -0.104 0.000 1.105 118 L CA 1.228 55.910 54.840 -0.265 0.000 0.775 118 L CB -0.570 40.895 42.059 -0.989 0.000 0.913 118 L HN 0.350 nan 8.230 nan 0.000 0.440 119 E N 0.309 120.547 120.200 0.064 0.000 2.072 119 E HA -0.148 4.199 4.350 -0.005 0.000 0.190 119 E C 2.359 179.025 176.600 0.109 0.000 0.982 119 E CA 1.001 57.507 56.400 0.176 0.000 0.803 119 E CB -0.061 29.770 29.700 0.219 0.000 0.755 119 E HN 0.475 nan 8.360 nan 0.000 0.453 120 A N 1.223 124.094 122.820 0.084 0.000 1.902 120 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 120 A C 2.167 179.790 177.584 0.066 0.000 1.181 120 A CA 1.304 53.387 52.037 0.077 0.000 0.623 120 A CB -0.458 18.590 19.000 0.080 0.000 0.818 120 A HN 0.133 nan 8.150 nan 0.000 0.443 121 M N -0.880 118.754 119.600 0.056 0.000 2.149 121 M HA -0.145 4.332 4.480 -0.005 0.000 0.261 121 M C 2.543 178.866 176.300 0.040 0.000 1.064 121 M CA 1.725 57.051 55.300 0.042 0.000 1.102 121 M CB -0.324 32.304 32.600 0.047 0.000 1.369 121 M HN 0.527 nan 8.290 nan 0.000 0.408 122 S N 0.382 116.118 115.700 0.060 0.000 2.345 122 S HA -0.166 4.301 4.470 -0.005 0.000 0.220 122 S C 1.409 176.049 174.600 0.066 0.000 1.031 122 S CA 1.611 59.858 58.200 0.080 0.000 0.996 122 S CB -0.280 63.001 63.200 0.136 0.000 0.882 122 S HN 0.390 nan 8.310 nan 0.000 0.445 123 D N 1.342 121.785 120.400 0.071 0.000 2.123 123 D HA -0.065 4.572 4.640 -0.005 0.000 0.196 123 D C 1.609 177.938 176.300 0.047 0.000 0.992 123 D CA 1.013 55.050 54.000 0.061 0.000 0.833 123 D CB -0.393 40.446 40.800 0.065 0.000 0.954 123 D HN 0.403 nan 8.370 nan 0.000 0.455 124 L N 0.187 121.436 121.223 0.043 0.000 2.627 124 L HA 0.036 4.373 4.340 -0.005 0.000 0.233 124 L C 0.412 177.273 176.870 -0.014 0.000 1.144 124 L CA -0.116 54.736 54.840 0.021 0.000 0.892 124 L CB -0.576 41.493 42.059 0.017 0.000 1.039 124 L HN 0.008 nan 8.230 nan 0.000 0.442 125 N N 0.978 119.676 118.700 -0.003 0.000 2.735 125 N HA -0.228 4.509 4.740 -0.005 0.000 0.248 125 N C -0.372 175.104 175.510 -0.055 0.000 1.083 125 N CA 0.525 53.563 53.050 -0.020 0.000 0.703 125 N CB -1.249 37.221 38.487 -0.027 0.000 1.005 125 N HN 0.367 nan 8.380 nan 0.000 0.550 126 I N 0.680 121.220 120.570 -0.050 0.000 2.353 126 I HA 0.380 4.547 4.170 -0.005 0.000 0.293 126 I C -1.838 174.248 176.117 -0.051 0.000 0.992 126 I CA -1.842 59.407 61.300 -0.086 0.000 1.268 126 I CB 1.436 39.398 38.000 -0.064 0.000 1.387 126 I HN 0.006 nan 8.210 nan 0.000 0.478 127 P HA 0.244 nan 4.420 nan 0.000 0.286 127 P C -1.072 176.238 177.300 0.016 0.000 1.261 127 P CA -0.630 62.459 63.100 -0.017 0.000 0.821 127 P CB 1.916 33.611 31.700 -0.009 0.000 1.013 128 L N 3.636 124.890 121.223 0.052 0.000 2.265 128 L HA 0.352 4.689 4.340 -0.005 0.000 0.289 128 L C -0.685 176.220 176.870 0.058 0.000 1.033 128 L CA -0.410 54.466 54.840 0.059 0.000 0.814 128 L CB 0.063 42.148 42.059 0.043 0.000 1.203 128 L HN 0.194 nan 8.230 nan 0.000 0.423 129 L N 6.081 127.322 121.223 0.031 0.000 2.289 129 L HA 0.678 5.015 4.340 -0.005 0.000 0.285 129 L C -0.684 176.155 176.870 -0.053 0.000 1.049 129 L CA -0.847 53.995 54.840 0.002 0.000 0.804 129 L CB 1.547 43.592 42.059 -0.024 0.000 1.195 129 L HN 0.295 nan 8.230 nan 0.000 0.428 130 V N 1.175 121.075 119.914 -0.025 0.000 2.709 130 V HA 0.208 4.326 4.120 -0.005 0.000 0.308 130 V C -0.675 175.351 176.094 -0.113 0.000 1.062 130 V CA -0.704 61.571 62.300 -0.042 0.000 0.901 130 V CB 1.950 33.878 31.823 0.175 0.000 1.003 130 V HN 0.714 nan 8.190 nan 0.000 0.425 131 H N 2.774 121.681 119.070 -0.273 0.000 2.872 131 H HA 0.501 5.055 4.556 -0.003 0.000 0.273 131 H C 0.735 175.832 175.328 -0.384 0.000 1.205 131 H CA -0.046 55.891 56.048 -0.185 0.000 1.342 131 H CB 0.750 30.494 29.762 -0.029 0.000 1.469 131 H HN 0.837 nan 8.280 nan 0.000 0.487 132 G N 5.084 113.588 108.800 -0.494 0.000 2.865 132 G HA2 0.170 4.127 3.960 -0.005 0.000 0.292 132 G HA3 0.170 4.127 3.960 -0.005 0.000 0.292 132 G C -0.616 173.737 174.900 -0.912 0.000 0.800 132 G CA -0.379 43.969 45.100 -1.253 0.000 1.838 132 G HN 0.723 nan 8.290 nan 0.000 0.535 133 E N 0.790 120.534 120.200 -0.759 0.000 2.321 133 E HA 0.302 4.650 4.350 -0.005 0.000 0.278 133 E C -0.027 176.652 176.600 0.132 0.000 0.902 133 E CA -0.723 55.611 56.400 -0.109 0.000 0.758 133 E CB 2.102 31.858 29.700 0.093 0.000 1.213 133 E HN 0.437 nan 8.360 nan 0.000 0.426 134 T N -0.685 114.022 114.554 0.255 0.000 2.867 134 T HA 0.283 4.631 4.350 -0.005 0.000 0.286 134 T C 0.639 175.432 174.700 0.156 0.000 1.022 134 T CA -0.614 61.632 62.100 0.243 0.000 0.933 134 T CB 0.508 69.484 68.868 0.179 0.000 1.280 134 T HN 0.279 nan 8.240 nan 0.000 0.566 135 N N 0.760 119.539 118.700 0.132 0.000 2.238 135 N HA 0.179 4.917 4.740 -0.005 0.000 0.222 135 N C -0.493 175.076 175.510 0.098 0.000 1.133 135 N CA -0.149 52.963 53.050 0.103 0.000 0.854 135 N CB -0.020 38.523 38.487 0.094 0.000 1.041 135 N HN 0.540 nan 8.380 nan 0.000 0.510 136 D N 0.088 120.554 120.400 0.110 0.000 2.356 136 D HA -0.012 4.625 4.640 -0.005 0.000 0.258 136 D C 0.336 176.733 176.300 0.161 0.000 1.279 136 D CA -0.249 53.831 54.000 0.133 0.000 1.016 136 D CB 0.460 41.340 40.800 0.133 0.000 1.107 136 D HN -0.013 nan 8.370 nan 0.000 0.544 137 F N 0.908 120.887 119.950 0.048 0.000 2.623 137 F HA -0.111 4.413 4.527 -0.006 0.000 0.383 137 F C 1.525 177.359 175.800 0.057 0.000 1.077 137 F CA 0.117 58.145 58.000 0.048 0.000 1.268 137 F CB 0.477 39.501 39.000 0.039 0.000 1.053 137 F HN 0.007 nan 8.300 nan 0.000 0.571 138 V N 7.543 127.107 119.914 -0.584 0.000 2.317 138 V HA -0.357 3.760 4.120 -0.005 0.000 0.251 138 V C 1.995 177.931 176.094 -0.264 0.000 1.065 138 V CA 2.416 64.486 62.300 -0.384 0.000 1.049 138 V CB -0.339 31.264 31.823 -0.368 0.000 0.651 138 V HN 0.839 nan 8.190 nan 0.000 0.450 139 M N -0.610 118.778 119.600 -0.353 0.000 2.557 139 M HA 0.018 4.495 4.480 -0.005 0.000 0.259 139 M C 1.177 177.530 176.300 0.088 0.000 1.086 139 M CA 1.052 56.333 55.300 -0.031 0.000 1.096 139 M CB -0.976 31.696 32.600 0.121 0.000 1.424 139 M HN 0.402 nan 8.290 nan 0.000 0.488 140 D N -0.734 119.749 120.400 0.138 0.000 2.398 140 D HA 0.125 4.762 4.640 -0.005 0.000 0.210 140 D C 1.847 178.212 176.300 0.109 0.000 1.094 140 D CA 0.052 54.140 54.000 0.147 0.000 0.839 140 D CB 0.121 41.042 40.800 0.203 0.000 0.963 140 D HN 0.270 nan 8.370 nan 0.000 0.506 141 R N 0.809 121.358 120.500 0.082 0.000 2.091 141 R HA -0.136 4.201 4.340 -0.005 0.000 0.238 141 R C 2.019 178.382 176.300 0.105 0.000 1.136 141 R CA 1.217 57.371 56.100 0.091 0.000 0.959 141 R CB 0.049 30.389 30.300 0.067 0.000 0.856 141 R HN 0.265 nan 8.270 nan 0.000 0.437 142 E N 0.169 120.412 120.200 0.071 0.000 2.051 142 E HA -0.087 4.260 4.350 -0.005 0.000 0.189 142 E C 1.774 178.451 176.600 0.127 0.000 0.979 142 E CA 1.061 57.507 56.400 0.077 0.000 0.803 142 E CB 0.152 29.862 29.700 0.018 0.000 0.761 142 E HN 0.118 nan 8.360 nan 0.000 0.451 143 S N 1.223 116.980 115.700 0.094 0.000 2.382 143 S HA -0.115 4.352 4.470 -0.005 0.000 0.228 143 S C 1.558 176.212 174.600 0.091 0.000 1.027 143 S CA 1.157 59.411 58.200 0.090 0.000 0.991 143 S CB -0.303 62.939 63.200 0.069 0.000 0.823 143 S HN 0.323 nan 8.310 nan 0.000 0.469 144 N N 0.629 119.385 118.700 0.093 0.000 2.459 144 N HA 0.053 4.791 4.740 -0.005 0.000 0.181 144 N C 1.050 176.576 175.510 0.027 0.000 1.046 144 N CA 0.427 53.513 53.050 0.059 0.000 0.904 144 N CB -0.360 38.166 38.487 0.065 0.000 0.964 144 N HN 0.403 nan 8.380 nan 0.000 0.444 145 F N 1.325 121.229 119.950 -0.077 0.000 2.661 145 F HA 0.184 4.707 4.527 -0.006 0.000 0.298 145 F C 1.988 177.680 175.800 -0.180 0.000 1.137 145 F CA -0.039 57.845 58.000 -0.194 0.000 1.454 145 F CB 0.086 38.944 39.000 -0.237 0.000 1.103 145 F HN -0.006 nan 8.300 nan 0.000 0.577 146 A N 1.349 124.219 122.820 0.085 0.000 1.917 146 A HA -0.282 4.035 4.320 -0.005 0.000 0.219 146 A C 2.353 179.928 177.584 -0.016 0.000 1.182 146 A CA 2.153 54.264 52.037 0.122 0.000 0.633 146 A CB -0.784 18.281 19.000 0.109 0.000 0.819 146 A HN 0.543 nan 8.150 nan 0.000 0.448 147 K N -0.293 120.040 120.400 -0.112 0.000 2.147 147 K HA -0.072 4.245 4.320 -0.005 0.000 0.205 147 K C 1.804 178.257 176.600 -0.245 0.000 1.049 147 K CA 1.673 57.880 56.287 -0.134 0.000 0.936 147 K CB -0.512 31.916 32.500 -0.120 0.000 0.722 147 K HN 0.491 nan 8.250 nan 0.000 0.446 148 I N 0.478 120.745 120.570 -0.506 0.000 2.163 148 I HA -0.250 3.917 4.170 -0.005 0.000 0.240 148 I C 2.153 178.008 176.117 -0.437 0.000 1.081 148 I CA 1.207 62.074 61.300 -0.721 0.000 1.353 148 I CB -0.454 36.583 38.000 -1.606 0.000 1.054 148 I HN -0.004 nan 8.210 nan 0.000 0.407 149 Y N 1.084 121.195 120.300 -0.316 0.000 2.193 149 Y HA -0.296 4.252 4.550 -0.003 0.000 0.285 149 Y C 2.605 178.388 175.900 -0.196 0.000 1.166 149 Y CA 1.660 59.685 58.100 -0.124 0.000 1.181 149 Y CB -0.633 37.821 38.460 -0.010 0.000 0.976 149 Y HN 0.273 nan 8.280 nan 0.000 0.520 150 E N 0.573 120.736 120.200 -0.061 0.000 2.072 150 E HA -0.227 4.120 4.350 -0.005 0.000 0.191 150 E C 2.195 178.659 176.600 -0.228 0.000 0.985 150 E CA 1.525 57.769 56.400 -0.260 0.000 0.801 150 E CB -0.037 29.595 29.700 -0.113 0.000 0.750 150 E HN 0.600 nan 8.360 nan 0.000 0.452 151 K N 0.389 120.738 120.400 -0.085 0.000 2.103 151 K HA -0.111 4.206 4.320 -0.005 0.000 0.204 151 K C 2.132 178.826 176.600 0.157 0.000 1.052 151 K CA 1.195 57.515 56.287 0.055 0.000 0.945 151 K CB -0.309 32.228 32.500 0.062 0.000 0.722 151 K HN 0.153 nan 8.250 nan 0.000 0.443 152 L N 1.062 122.353 121.223 0.112 0.000 2.083 152 L HA -0.123 4.214 4.340 -0.005 0.000 0.209 152 L C 2.857 179.878 176.870 0.252 0.000 1.083 152 L CA 1.178 56.184 54.840 0.277 0.000 0.752 152 L CB -0.635 41.550 42.059 0.209 0.000 0.899 152 L HN 0.405 nan 8.230 nan 0.000 0.433 153 A N 0.145 122.976 122.820 0.018 0.000 1.898 153 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 153 A C 2.335 179.891 177.584 -0.046 0.000 1.181 153 A CA 1.419 53.410 52.037 -0.077 0.000 0.620 153 A CB -0.241 18.510 19.000 -0.414 0.000 0.819 153 A HN 0.305 nan 8.150 nan 0.000 0.442 154 K N -1.328 119.005 120.400 -0.111 0.000 2.062 154 K HA -0.111 4.206 4.320 -0.005 0.000 0.205 154 K C 1.857 178.366 176.600 -0.152 0.000 1.051 154 K CA 1.602 57.843 56.287 -0.076 0.000 0.941 154 K CB -0.274 32.168 32.500 -0.097 0.000 0.719 154 K HN 0.653 nan 8.250 nan 0.000 0.440 155 H N -1.343 117.630 119.070 -0.161 0.000 2.502 155 H HA 0.042 4.595 4.556 -0.004 0.000 0.283 155 H C -0.158 174.748 175.328 -0.703 0.000 1.015 155 H CA 0.810 56.593 56.048 -0.442 0.000 1.298 155 H CB 0.270 29.682 29.762 -0.582 0.000 1.411 155 H HN -0.004 nan 8.280 nan 0.000 0.556 156 F N 0.360 120.387 119.950 0.129 0.000 2.584 156 F HA 0.260 4.784 4.527 -0.005 0.000 0.328 156 F C -1.898 173.945 175.800 0.072 0.000 1.407 156 F CA -2.247 55.812 58.000 0.097 0.000 1.145 156 F CB 1.490 40.551 39.000 0.102 0.000 1.440 156 F HN -0.009 nan 8.300 nan 0.000 0.580 157 P HA -0.079 nan 4.420 nan 0.000 0.230 157 P C 0.864 178.237 177.300 0.121 0.000 1.158 157 P CA 1.073 64.244 63.100 0.118 0.000 0.769 157 P CB 0.240 31.983 31.700 0.072 0.000 0.807 158 R N -1.206 119.375 120.500 0.136 0.000 2.362 158 R HA 0.228 4.565 4.340 -0.005 0.000 0.227 158 R C 0.402 176.777 176.300 0.125 0.000 0.905 158 R CA -0.530 55.638 56.100 0.114 0.000 1.067 158 R CB -0.034 30.324 30.300 0.096 0.000 1.078 158 R HN 0.130 nan 8.270 nan 0.000 0.516 159 L N 1.739 123.058 121.223 0.159 0.000 2.326 159 L HA 0.215 4.552 4.340 -0.005 0.000 0.278 159 L C -0.430 176.525 176.870 0.141 0.000 1.092 159 L CA -0.161 54.761 54.840 0.136 0.000 0.810 159 L CB 0.894 43.040 42.059 0.145 0.000 1.153 159 L HN -0.163 nan 8.230 nan 0.000 0.439 160 K N 6.391 126.865 120.400 0.123 0.000 2.312 160 K HA 0.433 4.750 4.320 -0.005 0.000 0.287 160 K C -0.977 175.720 176.600 0.162 0.000 1.062 160 K CA 0.042 56.436 56.287 0.179 0.000 0.934 160 K CB 0.674 33.208 32.500 0.056 0.000 1.027 160 K HN 0.552 nan 8.250 nan 0.000 0.478 161 I N 3.654 124.349 120.570 0.208 0.000 2.382 161 I HA 0.173 4.340 4.170 -0.005 0.000 0.285 161 I C -0.612 175.588 176.117 0.138 0.000 1.007 161 I CA -1.088 60.300 61.300 0.146 0.000 1.142 161 I CB 1.756 39.830 38.000 0.123 0.000 1.289 161 I HN 0.182 nan 8.210 nan 0.000 0.453 162 V N 7.052 127.034 119.914 0.113 0.000 2.333 162 V HA 0.318 4.435 4.120 -0.005 0.000 0.274 162 V C 0.457 176.533 176.094 -0.029 0.000 1.028 162 V CA -0.486 61.863 62.300 0.081 0.000 0.851 162 V CB 1.244 33.137 31.823 0.116 0.000 1.000 162 V HN 0.675 nan 8.190 nan 0.000 0.456 163 M N 4.811 124.304 119.600 -0.179 0.000 2.455 163 M HA 0.240 4.717 4.480 -0.005 0.000 0.331 163 M C 0.290 176.488 176.300 -0.169 0.000 1.481 163 M CA -0.018 55.109 55.300 -0.289 0.000 1.362 163 M CB -0.069 32.193 32.600 -0.563 0.000 1.564 163 M HN 0.561 nan 8.290 nan 0.000 0.458 164 E N 1.713 121.785 120.200 -0.212 0.000 2.408 164 E HA 0.002 4.349 4.350 -0.005 0.000 0.259 164 E C 0.220 176.438 176.600 -0.637 0.000 1.110 164 E CA 0.003 56.155 56.400 -0.412 0.000 0.929 164 E CB 0.231 29.632 29.700 -0.498 0.000 0.971 164 E HN 0.700 nan 8.360 nan 0.000 0.438 165 H N -1.209 117.710 119.070 -0.252 0.000 2.000 165 H HA -0.213 4.340 4.556 -0.005 0.000 0.321 165 H C 0.156 175.289 175.328 -0.324 0.000 0.878 165 H CA 0.406 56.263 56.048 -0.317 0.000 1.061 165 H CB -2.374 27.156 29.762 -0.387 0.000 1.579 165 H HN 0.426 nan 8.280 nan 0.000 0.316 166 I N -1.419 119.080 120.570 -0.118 0.000 2.696 166 I HA 0.355 4.522 4.170 -0.005 0.000 0.284 166 I C 0.935 176.905 176.117 -0.246 0.000 1.129 166 I CA 0.232 61.452 61.300 -0.133 0.000 1.410 166 I CB 1.447 39.390 38.000 -0.094 0.000 1.399 166 I HN 0.556 nan 8.210 nan 0.000 0.579 167 T N -0.217 114.189 114.554 -0.246 0.000 3.192 167 T HA 0.220 4.568 4.350 -0.005 0.000 0.295 167 T C 0.370 174.984 174.700 -0.142 0.000 0.947 167 T CA 0.269 62.187 62.100 -0.304 0.000 0.916 167 T CB -0.485 68.116 68.868 -0.445 0.000 1.169 167 T HN 0.926 nan 8.240 nan 0.000 0.540 168 T N -1.264 113.234 114.554 -0.093 0.000 2.906 168 T HA 0.532 4.879 4.350 -0.005 0.000 0.295 168 T C 0.704 175.374 174.700 -0.049 0.000 1.061 168 T CA -0.877 61.194 62.100 -0.049 0.000 1.000 168 T CB 2.864 71.724 68.868 -0.014 0.000 1.103 168 T HN 0.008 nan 8.240 nan 0.000 0.486 169 K N 0.667 121.043 120.400 -0.040 0.000 2.147 169 K HA -0.104 4.213 4.320 -0.005 0.000 0.205 169 K C 1.898 178.480 176.600 -0.030 0.000 1.049 169 K CA 1.664 57.924 56.287 -0.045 0.000 0.936 169 K CB -0.685 31.793 32.500 -0.036 0.000 0.722 169 K HN 0.720 nan 8.250 nan 0.000 0.446 170 T N 1.746 116.296 114.554 -0.007 0.000 2.699 170 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 170 T C 1.665 176.373 174.700 0.013 0.000 1.036 170 T CA 1.418 63.525 62.100 0.012 0.000 1.147 170 T CB -0.084 68.806 68.868 0.036 0.000 0.862 170 T HN 0.196 nan 8.240 nan 0.000 0.446 171 L N 0.124 121.351 121.223 0.007 0.000 2.270 171 L HA 0.016 4.353 4.340 -0.005 0.000 0.210 171 L C 2.789 179.633 176.870 -0.044 0.000 1.104 171 L CA 0.379 55.218 54.840 -0.002 0.000 0.804 171 L CB -0.600 41.464 42.059 0.008 0.000 0.937 171 L HN 0.386 nan 8.230 nan 0.000 0.450 172 C N 0.377 119.641 119.300 -0.060 0.000 2.413 172 C HA -0.154 4.303 4.460 -0.005 0.000 0.276 172 C C 2.647 177.575 174.990 -0.103 0.000 1.248 172 C CA 0.844 59.806 59.018 -0.093 0.000 1.742 172 C CB -0.640 27.034 27.740 -0.110 0.000 2.017 172 C HN 0.522 nan 8.230 nan 0.000 0.481 173 E N 0.272 120.428 120.200 -0.073 0.000 2.046 173 E HA -0.178 4.169 4.350 -0.005 0.000 0.190 173 E C 1.994 178.570 176.600 -0.040 0.000 0.982 173 E CA 0.786 57.146 56.400 -0.067 0.000 0.800 173 E CB -0.306 29.368 29.700 -0.043 0.000 0.756 173 E HN 0.465 nan 8.360 nan 0.000 0.449 174 L N 1.221 122.442 121.223 -0.002 0.000 2.127 174 L HA -0.161 4.176 4.340 -0.005 0.000 0.211 174 L C 2.152 179.049 176.870 0.045 0.000 1.089 174 L CA 1.020 55.891 54.840 0.052 0.000 0.757 174 L CB -0.297 41.808 42.059 0.077 0.000 0.899 174 L HN 0.136 nan 8.230 nan 0.000 0.434 175 L N -0.402 120.811 121.223 -0.018 0.000 2.081 175 L HA -0.231 4.106 4.340 -0.005 0.000 0.212 175 L C 2.277 179.145 176.870 -0.002 0.000 1.080 175 L CA 1.811 56.637 54.840 -0.024 0.000 0.754 175 L CB -0.726 41.314 42.059 -0.032 0.000 0.893 175 L HN 0.233 nan 8.230 nan 0.000 0.433 176 K N -0.718 119.659 120.400 -0.039 0.000 2.366 176 K HA -0.016 4.301 4.320 -0.005 0.000 0.198 176 K C 1.359 177.923 176.600 -0.060 0.000 1.044 176 K CA 0.772 57.035 56.287 -0.039 0.000 0.973 176 K CB -0.233 32.211 32.500 -0.094 0.000 0.767 176 K HN 0.390 nan 8.250 nan 0.000 0.475 177 D N -0.438 119.922 120.400 -0.068 0.000 2.323 177 D HA -0.018 4.619 4.640 -0.005 0.000 0.209 177 D C -0.195 175.805 176.300 -0.501 0.000 0.973 177 D CA 0.730 54.578 54.000 -0.253 0.000 0.874 177 D CB 0.142 40.800 40.800 -0.236 0.000 0.930 177 D HN 0.138 nan 8.370 nan 0.000 0.521 178 Y N -0.107 120.158 120.300 -0.058 0.000 2.421 178 Y HA 0.228 4.776 4.550 -0.004 0.000 0.339 178 Y C 1.078 176.911 175.900 -0.112 0.000 0.996 178 Y CA -0.808 57.254 58.100 -0.064 0.000 1.046 178 Y CB 1.752 40.184 38.460 -0.046 0.000 1.226 178 Y HN -0.303 nan 8.280 nan 0.000 0.445 179 E N 1.140 121.354 120.200 0.023 0.000 2.204 179 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 179 E C 1.054 177.560 176.600 -0.157 0.000 0.990 179 E CA 1.297 57.657 56.400 -0.067 0.000 0.821 179 E CB 0.085 29.771 29.700 -0.023 0.000 0.750 179 E HN 0.622 nan 8.360 nan 0.000 0.477 180 N N 0.701 119.371 118.700 -0.050 0.000 2.383 180 N HA -0.028 4.709 4.740 -0.005 0.000 0.192 180 N C 0.068 175.502 175.510 -0.127 0.000 1.141 180 N CA 0.203 53.234 53.050 -0.032 0.000 0.851 180 N CB 0.097 38.641 38.487 0.095 0.000 0.976 180 N HN 0.098 nan 8.380 nan 0.000 0.465 181 L N 1.012 122.079 121.223 -0.261 0.000 2.289 181 L HA 0.389 4.726 4.340 -0.005 0.000 0.285 181 L C -0.692 175.889 176.870 -0.481 0.000 1.049 181 L CA -0.707 53.992 54.840 -0.235 0.000 0.804 181 L CB 0.634 42.618 42.059 -0.125 0.000 1.195 181 L HN -0.017 nan 8.230 nan 0.000 0.428 182 Y N 1.329 121.602 120.300 -0.046 0.000 2.698 182 Y HA 0.834 5.381 4.550 -0.005 0.000 0.332 182 Y C 0.007 175.880 175.900 -0.046 0.000 1.119 182 Y CA -0.867 57.221 58.100 -0.021 0.000 1.109 182 Y CB 2.039 40.483 38.460 -0.027 0.000 1.308 182 Y HN 0.537 nan 8.280 nan 0.000 0.499 183 A N 0.134 123.059 122.820 0.174 0.000 2.612 183 A HA 0.713 5.030 4.320 -0.005 0.000 0.293 183 A C -1.099 176.539 177.584 0.091 0.000 1.075 183 A CA -0.484 51.593 52.037 0.068 0.000 0.680 183 A CB 1.175 20.189 19.000 0.023 0.000 1.279 183 A HN 0.752 nan 8.150 nan 0.000 0.411 184 T N -0.834 113.732 114.554 0.020 0.000 2.885 184 T HA 0.813 5.161 4.350 -0.005 0.000 0.285 184 T C -0.510 174.191 174.700 0.002 0.000 1.019 184 T CA -0.506 61.598 62.100 0.005 0.000 1.010 184 T CB 0.920 69.748 68.868 -0.066 0.000 1.022 184 T HN 0.591 nan 8.240 nan 0.000 0.466 185 I N 2.360 122.980 120.570 0.083 0.000 2.608 185 I HA 0.425 4.592 4.170 -0.005 0.000 0.295 185 I C 0.814 176.987 176.117 0.093 0.000 1.049 185 I CA -1.051 60.326 61.300 0.128 0.000 1.063 185 I CB 2.697 40.862 38.000 0.276 0.000 1.248 185 I HN 0.970 nan 8.210 nan 0.000 0.424 186 T N 1.704 116.269 114.554 0.019 0.000 2.824 186 T HA 0.265 4.612 4.350 -0.005 0.000 0.277 186 T C 0.726 175.526 174.700 0.167 0.000 0.975 186 T CA -0.583 61.481 62.100 -0.060 0.000 0.966 186 T CB 1.419 70.078 68.868 -0.349 0.000 1.054 186 T HN 0.456 nan 8.240 nan 0.000 0.533 187 L N 1.089 122.474 121.223 0.269 0.000 2.023 187 L HA -0.012 4.326 4.340 -0.005 0.000 0.205 187 L C 2.838 179.773 176.870 0.109 0.000 1.073 187 L CA 1.947 56.988 54.840 0.335 0.000 0.745 187 L CB -1.353 40.937 42.059 0.385 0.000 0.900 187 L HN 0.929 nan 8.230 nan 0.000 0.435 188 H N -1.876 117.121 119.070 -0.122 0.000 2.352 188 H HA -0.199 4.354 4.556 -0.005 0.000 0.299 188 H C 1.950 177.192 175.328 -0.143 0.000 1.097 188 H CA 2.188 58.093 56.048 -0.237 0.000 1.311 188 H CB -1.312 28.138 29.762 -0.520 0.000 1.377 188 H HN 0.562 nan 8.280 nan 0.000 0.504 189 H N 0.475 119.378 119.070 -0.280 0.000 2.545 189 H HA 0.093 4.646 4.556 -0.005 0.000 0.282 189 H C 2.191 177.471 175.328 -0.080 0.000 1.020 189 H CA 0.656 56.609 56.048 -0.158 0.000 1.243 189 H CB 0.166 29.794 29.762 -0.223 0.000 1.377 189 H HN 0.235 nan 8.280 nan 0.000 0.581 190 L N -0.357 120.894 121.223 0.047 0.000 2.492 190 L HA 0.016 4.353 4.340 -0.005 0.000 0.223 190 L C 1.352 178.246 176.870 0.041 0.000 1.132 190 L CA 0.568 55.404 54.840 -0.007 0.000 0.850 190 L CB 0.179 42.236 42.059 -0.003 0.000 0.966 190 L HN 0.360 nan 8.230 nan 0.000 0.454 191 I N -0.809 119.818 120.570 0.096 0.000 3.443 191 I HA 0.067 4.234 4.170 -0.005 0.000 0.277 191 I C 0.963 177.156 176.117 0.127 0.000 1.169 191 I CA 0.021 61.403 61.300 0.136 0.000 1.419 191 I CB 0.568 38.696 38.000 0.214 0.000 1.331 191 I HN 0.004 nan 8.210 nan 0.000 0.458 192 I N -0.233 120.410 120.570 0.122 0.000 2.783 192 I HA 0.527 4.694 4.170 -0.005 0.000 0.312 192 I C 0.076 176.256 176.117 0.105 0.000 0.988 192 I CA -0.276 61.094 61.300 0.117 0.000 1.182 192 I CB 1.761 39.832 38.000 0.119 0.000 1.368 192 I HN 0.030 nan 8.210 nan 0.000 0.511 193 T N 1.227 115.846 114.554 0.108 0.000 2.888 193 T HA 0.331 4.678 4.350 -0.005 0.000 0.288 193 T C 0.580 175.339 174.700 0.099 0.000 1.063 193 T CA -0.755 61.411 62.100 0.109 0.000 1.010 193 T CB 1.454 70.397 68.868 0.125 0.000 1.214 193 T HN 0.697 nan 8.240 nan 0.000 0.533 194 L N 0.877 122.158 121.223 0.096 0.000 2.129 194 L HA -0.027 4.310 4.340 -0.005 0.000 0.212 194 L C 1.904 178.816 176.870 0.071 0.000 1.087 194 L CA 2.060 56.951 54.840 0.085 0.000 0.757 194 L CB -1.111 40.997 42.059 0.081 0.000 0.896 194 L HN 0.733 nan 8.230 nan 0.000 0.434 195 D N -0.183 120.260 120.400 0.072 0.000 2.190 195 D HA -0.197 4.441 4.640 -0.005 0.000 0.200 195 D C 1.728 178.059 176.300 0.051 0.000 0.992 195 D CA 1.479 55.514 54.000 0.059 0.000 0.854 195 D CB -0.184 40.652 40.800 0.061 0.000 0.936 195 D HN 0.490 nan 8.370 nan 0.000 0.462 196 D N -0.225 120.210 120.400 0.059 0.000 2.224 196 D HA -0.063 4.575 4.640 -0.005 0.000 0.205 196 D C 2.164 178.477 176.300 0.022 0.000 0.965 196 D CA 0.366 54.395 54.000 0.048 0.000 0.852 196 D CB 0.312 41.151 40.800 0.066 0.000 0.947 196 D HN 0.149 nan 8.370 nan 0.000 0.494 197 V N 1.282 121.215 119.914 0.032 0.000 2.446 197 V HA -0.054 4.063 4.120 -0.005 0.000 0.244 197 V C 2.092 178.188 176.094 0.003 0.000 1.039 197 V CA 1.080 63.391 62.300 0.019 0.000 1.045 197 V CB -0.068 31.798 31.823 0.072 0.000 0.681 197 V HN 0.259 nan 8.190 nan 0.000 0.459 198 I N -3.303 117.276 120.570 0.016 0.000 4.219 198 I HA 0.487 4.654 4.170 -0.005 0.000 0.329 198 I C 1.606 177.732 176.117 0.015 0.000 1.427 198 I CA 0.527 61.829 61.300 0.004 0.000 1.151 198 I CB -0.016 37.982 38.000 -0.002 0.000 1.369 198 I HN 0.039 nan 8.210 nan 0.000 0.521 199 G N 1.708 110.522 108.800 0.024 0.000 2.394 199 G HA2 0.158 4.115 3.960 -0.005 0.000 0.215 199 G HA3 0.158 4.115 3.960 -0.005 0.000 0.215 199 G C 1.009 175.921 174.900 0.020 0.000 1.165 199 G CA 1.093 46.208 45.100 0.026 0.000 0.784 199 G HN 0.517 nan 8.290 nan 0.000 0.535 200 G N -0.185 108.626 108.800 0.019 0.000 2.754 200 G HA2 0.369 4.326 3.960 -0.005 0.000 0.210 200 G HA3 0.369 4.326 3.960 -0.005 0.000 0.210 200 G C 0.147 175.055 174.900 0.013 0.000 2.092 200 G CA -0.359 44.751 45.100 0.017 0.000 0.766 200 G HN 0.299 nan 8.290 nan 0.000 0.745 201 K N 0.230 120.639 120.400 0.015 0.000 2.098 201 K HA 0.405 4.722 4.320 -0.005 0.000 0.258 201 K C -0.481 176.121 176.600 0.003 0.000 0.973 201 K CA -0.498 55.796 56.287 0.012 0.000 0.898 201 K CB 2.111 34.624 32.500 0.022 0.000 1.057 201 K HN 0.220 nan 8.250 nan 0.000 0.447 202 M N 2.689 122.284 119.600 -0.009 0.000 2.268 202 M HA 0.003 4.480 4.480 -0.005 0.000 0.349 202 M C -0.732 175.554 176.300 -0.023 0.000 1.485 202 M CA 0.308 55.590 55.300 -0.030 0.000 1.094 202 M CB 0.187 32.757 32.600 -0.050 0.000 1.843 202 M HN 0.365 nan 8.290 nan 0.000 0.460 203 N N 7.447 126.114 118.700 -0.055 0.000 2.936 203 N HA 0.254 4.991 4.740 -0.005 0.000 0.243 203 N C -2.086 173.337 175.510 -0.145 0.000 1.149 203 N CA -1.610 51.362 53.050 -0.131 0.000 0.914 203 N CB 0.627 38.961 38.487 -0.256 0.000 1.179 203 N HN 0.425 nan 8.380 nan 0.000 0.502 204 P HA -0.178 nan 4.420 nan 0.000 0.221 204 P C 0.899 178.282 177.300 0.139 0.000 1.145 204 P CA 1.316 64.457 63.100 0.068 0.000 0.795 204 P CB 0.034 31.778 31.700 0.074 0.000 0.775 205 H N -0.932 118.213 119.070 0.124 0.000 2.559 205 H HA 0.131 4.684 4.556 -0.005 0.000 0.273 205 H C 1.252 176.668 175.328 0.147 0.000 1.000 205 H CA 0.329 56.459 56.048 0.137 0.000 1.195 205 H CB -0.697 29.139 29.762 0.123 0.000 1.368 205 H HN 0.211 nan 8.280 nan 0.000 0.592 206 L N 0.114 121.252 121.223 -0.141 0.000 2.857 206 L HA 0.198 4.535 4.340 -0.005 0.000 0.249 206 L C -0.323 176.574 176.870 0.044 0.000 1.172 206 L CA -0.433 54.377 54.840 -0.050 0.000 0.980 206 L CB 0.265 42.266 42.059 -0.097 0.000 1.299 206 L HN 0.002 nan 8.230 nan 0.000 0.535 207 F N 2.782 122.687 119.950 -0.074 0.000 2.411 207 F HA 0.496 5.019 4.527 -0.006 0.000 0.355 207 F C 0.196 175.978 175.800 -0.031 0.000 1.117 207 F CA -1.377 56.596 58.000 -0.045 0.000 1.139 207 F CB 0.440 39.416 39.000 -0.041 0.000 1.120 207 F HN 0.119 nan 8.300 nan 0.000 0.493 208 C N 3.821 122.783 119.300 -0.565 0.000 3.336 208 C HA 0.727 5.184 4.460 -0.005 0.000 0.339 208 C C -1.531 173.198 174.990 -0.435 0.000 1.468 208 C CA -1.361 57.346 59.018 -0.518 0.000 1.287 208 C CB 1.736 29.356 27.740 -0.201 0.000 1.682 208 C HN 0.825 nan 8.230 nan 0.000 0.451 209 K N 1.116 121.359 120.400 -0.262 0.000 2.323 209 K HA 0.603 4.920 4.320 -0.005 0.000 0.259 209 K C -2.920 173.550 176.600 -0.217 0.000 0.947 209 K CA -1.168 55.034 56.287 -0.140 0.000 0.819 209 K CB 1.983 34.459 32.500 -0.041 0.000 1.109 209 K HN 0.475 nan 8.250 nan 0.000 0.429 210 P HA 0.102 nan 4.420 nan 0.000 0.275 210 P C -0.292 177.008 177.300 0.000 0.000 1.227 210 P CA -0.682 62.334 63.100 -0.140 0.000 0.781 210 P CB 0.437 32.006 31.700 -0.218 0.000 0.906 211 I N 2.323 122.903 120.570 0.018 0.000 2.932 211 I HA 0.091 4.258 4.170 -0.005 0.000 0.295 211 I C 0.317 176.520 176.117 0.144 0.000 1.227 211 I CA 0.042 61.392 61.300 0.083 0.000 1.429 211 I CB -0.020 38.029 38.000 0.081 0.000 1.339 211 I HN 0.443 nan 8.210 nan 0.000 0.589 212 A N 7.418 130.348 122.820 0.183 0.000 2.498 212 A HA 0.284 4.601 4.320 -0.005 0.000 0.239 212 A C 0.464 178.122 177.584 0.124 0.000 1.068 212 A CA 0.123 52.281 52.037 0.202 0.000 0.766 212 A CB 0.089 19.179 19.000 0.150 0.000 1.003 212 A HN 0.859 nan 8.150 nan 0.000 0.497 213 K N 1.111 121.573 120.400 0.104 0.000 2.989 213 K HA 0.400 4.717 4.320 -0.005 0.000 0.260 213 K C 0.107 176.757 176.600 0.082 0.000 0.982 213 K CA -0.770 55.562 56.287 0.075 0.000 1.553 213 K CB 0.398 32.926 32.500 0.046 0.000 3.152 213 K HN 0.701 nan 8.250 nan 0.000 0.970 214 R N 0.043 120.588 120.500 0.074 0.000 2.553 214 R HA 0.111 4.448 4.340 -0.005 0.000 0.263 214 R C 1.113 177.478 176.300 0.108 0.000 1.066 214 R CA -0.208 55.952 56.100 0.099 0.000 1.135 214 R CB 0.127 30.484 30.300 0.095 0.000 1.148 214 R HN 0.465 nan 8.270 nan 0.000 0.558 215 Y N 2.074 122.392 120.300 0.030 0.000 2.114 215 Y HA -0.282 4.265 4.550 -0.005 0.000 0.282 215 Y C 2.048 177.957 175.900 0.015 0.000 1.165 215 Y CA 2.242 60.357 58.100 0.025 0.000 1.148 215 Y CB 0.084 38.559 38.460 0.024 0.000 0.972 215 Y HN 0.631 nan 8.280 nan 0.000 0.504 216 E N -0.613 119.609 120.200 0.036 0.000 2.268 216 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 216 E C 1.395 177.929 176.600 -0.111 0.000 0.995 216 E CA 1.341 57.701 56.400 -0.066 0.000 0.836 216 E CB -0.491 29.241 29.700 0.053 0.000 0.763 216 E HN 0.581 nan 8.360 nan 0.000 0.491 217 D N 1.714 122.072 120.400 -0.069 0.000 2.103 217 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 217 D C 1.894 178.123 176.300 -0.118 0.000 0.978 217 D CA 1.105 55.063 54.000 -0.071 0.000 0.829 217 D CB -0.131 40.651 40.800 -0.029 0.000 0.981 217 D HN 0.233 nan 8.370 nan 0.000 0.464 218 K N 1.059 121.377 120.400 -0.136 0.000 2.057 218 K HA -0.172 4.145 4.320 -0.005 0.000 0.207 218 K C 2.005 178.460 176.600 -0.241 0.000 1.049 218 K CA 1.106 57.300 56.287 -0.156 0.000 0.931 218 K CB 0.083 32.508 32.500 -0.125 0.000 0.714 218 K HN 0.036 nan 8.250 nan 0.000 0.440 219 E N -0.040 119.951 120.200 -0.348 0.000 2.058 219 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 219 E C 1.753 178.216 176.600 -0.229 0.000 0.997 219 E CA 1.286 57.484 56.400 -0.337 0.000 0.801 219 E CB -0.154 29.288 29.700 -0.429 0.000 0.746 219 E HN 0.431 nan 8.360 nan 0.000 0.450 220 A N 0.830 123.534 122.820 -0.193 0.000 1.930 220 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 220 A C 2.205 179.675 177.584 -0.190 0.000 1.175 220 A CA 1.045 52.984 52.037 -0.163 0.000 0.627 220 A CB -0.563 18.361 19.000 -0.127 0.000 0.815 220 A HN 0.297 nan 8.150 nan 0.000 0.443 221 L N -0.890 120.214 121.223 -0.199 0.000 2.046 221 L HA -0.243 4.094 4.340 -0.005 0.000 0.208 221 L C 2.719 179.374 176.870 -0.359 0.000 1.077 221 L CA 1.319 56.029 54.840 -0.216 0.000 0.747 221 L CB -0.760 41.199 42.059 -0.167 0.000 0.896 221 L HN 0.467 nan 8.230 nan 0.000 0.432 222 C N -0.532 118.495 119.300 -0.455 0.000 2.429 222 C HA -0.149 4.308 4.460 -0.005 0.000 0.277 222 C C 2.833 177.365 174.990 -0.762 0.000 1.262 222 C CA 0.628 59.114 59.018 -0.886 0.000 1.733 222 C CB -0.711 26.618 27.740 -0.684 0.000 2.010 222 C HN 0.528 nan 8.230 nan 0.000 0.483 223 E N 0.903 120.900 120.200 -0.339 0.000 2.118 223 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 223 E C 2.027 178.531 176.600 -0.159 0.000 0.992 223 E CA 1.298 57.601 56.400 -0.162 0.000 0.804 223 E CB -0.265 29.367 29.700 -0.113 0.000 0.741 223 E HN 0.640 nan 8.360 nan 0.000 0.458 224 L N -0.054 121.045 121.223 -0.207 0.000 2.044 224 L HA -0.092 4.245 4.340 -0.005 0.000 0.205 224 L C 2.742 179.545 176.870 -0.112 0.000 1.075 224 L CA 1.005 55.774 54.840 -0.118 0.000 0.747 224 L CB -0.524 41.473 42.059 -0.105 0.000 0.903 224 L HN 0.093 nan 8.230 nan 0.000 0.435 225 A N 0.185 122.787 122.820 -0.363 0.000 1.855 225 A HA -0.189 4.128 4.320 -0.005 0.000 0.215 225 A C 1.977 179.416 177.584 -0.241 0.000 1.191 225 A CA 1.401 53.073 52.037 -0.608 0.000 0.613 225 A CB -0.763 17.586 19.000 -1.085 0.000 0.829 225 A HN 0.283 nan 8.150 nan 0.000 0.442 226 F N 1.435 121.199 119.950 -0.311 0.000 2.216 226 F HA -0.117 4.407 4.527 -0.004 0.000 0.300 226 F C 2.800 178.575 175.800 -0.041 0.000 1.085 226 F CA 1.105 58.926 58.000 -0.300 0.000 1.326 226 F CB -0.969 37.818 39.000 -0.356 0.000 1.027 226 F HN 0.354 nan 8.300 nan 0.000 0.497 227 S N -0.779 115.016 115.700 0.158 0.000 2.562 227 S HA 0.272 4.740 4.470 -0.005 0.000 0.221 227 S C 1.848 176.561 174.600 0.189 0.000 0.975 227 S CA 0.404 58.695 58.200 0.152 0.000 0.918 227 S CB -0.556 62.713 63.200 0.116 0.000 0.772 227 S HN 0.586 nan 8.310 nan 0.000 0.531 228 G N 0.558 109.492 108.800 0.224 0.000 2.179 228 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.257 228 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.257 228 G C -0.087 174.948 174.900 0.225 0.000 1.010 228 G CA 0.192 45.439 45.100 0.246 0.000 0.736 228 G HN 0.762 nan 8.290 nan 0.000 0.513 229 Y N 1.714 122.075 120.300 0.102 0.000 2.996 229 Y HA 0.026 4.573 4.550 -0.005 0.000 0.347 229 Y C 1.974 177.944 175.900 0.117 0.000 1.276 229 Y CA 1.216 59.366 58.100 0.083 0.000 1.601 229 Y CB 0.504 38.992 38.460 0.047 0.000 1.193 229 Y HN 0.630 nan 8.280 nan 0.000 0.582 230 E N 3.324 123.225 120.200 -0.498 0.000 2.209 230 E HA -0.237 4.110 4.350 -0.005 0.000 0.196 230 E C 0.748 177.226 176.600 -0.203 0.000 0.993 230 E CA 1.832 58.051 56.400 -0.302 0.000 0.819 230 E CB -0.146 29.381 29.700 -0.288 0.000 0.745 230 E HN 0.714 nan 8.360 nan 0.000 0.477 231 K N 0.848 121.045 120.400 -0.337 0.000 2.374 231 K HA 0.196 4.513 4.320 -0.005 0.000 0.196 231 K C -0.296 176.454 176.600 0.249 0.000 1.023 231 K CA -0.095 56.242 56.287 0.083 0.000 1.103 231 K CB 1.247 33.764 32.500 0.028 0.000 0.848 231 K HN -0.038 nan 8.250 nan 0.000 0.528 232 V N 2.021 122.094 119.914 0.265 0.000 2.483 232 V HA 0.389 4.506 4.120 -0.005 0.000 0.295 232 V C -0.311 175.982 176.094 0.331 0.000 1.035 232 V CA -0.543 61.953 62.300 0.327 0.000 0.896 232 V CB 1.588 33.643 31.823 0.387 0.000 0.986 232 V HN 0.150 nan 8.190 nan 0.000 0.447 233 M N 4.240 123.992 119.600 0.253 0.000 2.518 233 M HA 0.489 4.966 4.480 -0.005 0.000 0.300 233 M C -0.985 175.239 176.300 -0.127 0.000 1.175 233 M CA -0.473 54.874 55.300 0.079 0.000 0.890 233 M CB 2.694 35.336 32.600 0.069 0.000 1.710 233 M HN 0.600 nan 8.290 nan 0.000 0.453 234 F N 1.126 120.639 119.950 -0.728 0.000 2.456 234 F HA 0.630 5.154 4.527 -0.004 0.000 0.358 234 F C 0.151 175.783 175.800 -0.280 0.000 1.095 234 F CA 0.058 57.580 58.000 -0.797 0.000 1.216 234 F CB 0.715 39.081 39.000 -1.056 0.000 1.125 234 F HN 0.488 nan 8.300 nan 0.000 0.549 235 G N 3.553 111.678 108.800 -1.125 0.000 2.753 235 G HA2 0.344 4.302 3.960 -0.005 0.000 0.282 235 G HA3 0.344 4.302 3.960 -0.005 0.000 0.282 235 G C 0.025 174.337 174.900 -0.980 0.000 1.512 235 G CA -0.098 44.505 45.100 -0.828 0.000 1.076 235 G HN 0.883 nan 8.290 nan 0.000 0.545 236 S N 1.780 116.921 115.700 -0.930 0.000 2.428 236 S HA -0.040 4.428 4.470 -0.005 0.000 0.230 236 S C 1.177 175.722 174.600 -0.091 0.000 1.014 236 S CA 1.188 59.138 58.200 -0.416 0.000 0.957 236 S CB -0.094 63.050 63.200 -0.093 0.000 0.784 236 S HN 0.894 nan 8.310 nan 0.000 0.499 237 D N 1.081 121.466 120.400 -0.024 0.000 2.811 237 D HA -0.176 4.461 4.640 -0.005 0.000 0.231 237 D C -0.218 176.250 176.300 0.280 0.000 1.157 237 D CA 0.858 54.986 54.000 0.214 0.000 0.716 237 D CB -1.823 38.978 40.800 0.002 0.000 1.077 237 D HN 0.500 nan 8.370 nan 0.000 0.428 238 S N -0.401 115.411 115.700 0.186 0.000 2.515 238 S HA 0.481 4.948 4.470 -0.005 0.000 0.285 238 S C -0.070 174.700 174.600 0.284 0.000 1.265 238 S CA 0.354 58.645 58.200 0.152 0.000 1.079 238 S CB 0.322 63.536 63.200 0.024 0.000 0.877 238 S HN 0.696 nan 8.310 nan 0.000 0.493 239 A N 7.439 130.408 122.820 0.249 0.000 2.499 239 A HA 0.656 4.973 4.320 -0.005 0.000 0.280 239 A C -2.841 174.786 177.584 0.071 0.000 1.135 239 A CA -1.432 50.692 52.037 0.145 0.000 0.744 239 A CB 1.352 20.353 19.000 0.002 0.000 1.213 239 A HN 0.658 nan 8.150 nan 0.000 0.434 240 P HA 0.474 nan 4.420 nan 0.000 0.281 240 P C -1.146 175.906 177.300 -0.413 0.000 1.249 240 P CA 0.016 63.014 63.100 -0.169 0.000 0.810 240 P CB 1.070 32.506 31.700 -0.441 0.000 1.008 241 H N 0.639 119.686 119.070 -0.039 0.000 2.771 241 H HA 0.327 4.880 4.556 -0.005 0.000 0.361 241 H C -2.157 173.154 175.328 -0.028 0.000 1.108 241 H CA -1.629 54.407 56.048 -0.020 0.000 1.201 241 H CB 1.985 31.755 29.762 0.013 0.000 1.681 241 H HN 0.331 nan 8.280 nan 0.000 0.534 242 P HA 0.090 nan 4.420 nan 0.000 0.276 242 P C 0.248 177.588 177.300 0.067 0.000 1.243 242 P CA -0.215 62.916 63.100 0.050 0.000 0.768 242 P CB 1.499 33.225 31.700 0.042 0.000 0.856 251 C N 0.371 119.646 119.300 -0.043 0.000 3.292 251 C HA 0.862 5.319 4.460 -0.005 0.000 0.338 251 C C 0.208 175.238 174.990 0.067 0.000 1.323 251 C CA 0.440 59.465 59.018 0.012 0.000 1.232 251 C CB 0.795 28.571 27.740 0.060 0.000 1.517 251 C HN 1.981 nan 8.230 nan 0.000 0.470 252 A N 2.068 124.870 122.820 -0.030 0.000 2.286 252 A HA 0.783 5.100 4.320 -0.005 0.000 0.286 252 A C 0.348 177.871 177.584 -0.103 0.000 1.097 252 A CA 0.398 52.334 52.037 -0.168 0.000 0.821 252 A CB 0.452 19.056 19.000 -0.659 0.000 1.076 252 A HN 2.195 nan 8.150 nan 0.000 0.490 253 A N 0.203 122.921 122.820 -0.171 0.000 2.388 253 A HA 0.643 4.960 4.320 -0.005 0.000 0.257 253 A C 0.703 178.237 177.584 -0.084 0.000 1.095 253 A CA 0.505 52.317 52.037 -0.375 0.000 0.791 253 A CB -0.319 18.382 19.000 -0.499 0.000 1.029 253 A HN 2.705 nan 8.150 nan 0.000 0.489 254 G N -0.205 108.539 108.800 -0.093 0.000 2.435 254 G HA2 0.430 4.387 3.960 -0.005 0.000 0.603 254 G HA3 0.430 4.387 3.960 -0.005 0.000 0.603 254 G C -1.328 173.585 174.900 0.022 0.000 1.496 254 G CA -0.373 44.753 45.100 0.043 0.000 0.896 254 G HN 1.344 nan 8.290 nan 0.000 0.657 255 V N 2.037 121.885 119.914 -0.110 0.000 2.495 255 V HA 0.676 4.793 4.120 -0.005 0.000 0.298 255 V C -0.387 175.720 176.094 0.023 0.000 1.031 255 V CA -0.655 61.547 62.300 -0.162 0.000 0.871 255 V CB 1.751 33.129 31.823 -0.742 0.000 0.988 255 V HN 0.937 nan 8.190 nan 0.000 0.432 256 F N 4.934 124.894 119.950 0.016 0.000 2.309 256 F HA 0.385 4.910 4.527 -0.005 0.000 0.366 256 F C 1.191 177.058 175.800 0.112 0.000 1.104 256 F CA -0.394 57.640 58.000 0.056 0.000 1.179 256 F CB 1.141 40.182 39.000 0.068 0.000 1.437 256 F HN 0.495 nan 8.300 nan 0.000 0.528 257 S N 3.195 118.749 115.700 -0.243 0.000 2.540 257 S HA 0.220 4.687 4.470 -0.005 0.000 0.218 257 S C 2.027 176.503 174.600 -0.207 0.000 0.977 257 S CA 0.226 58.354 58.200 -0.120 0.000 0.918 257 S CB 0.007 63.180 63.200 -0.044 0.000 0.806 257 S HN 0.634 nan 8.310 nan 0.000 0.496 258 A N 3.826 126.334 122.820 -0.521 0.000 1.881 258 A HA -0.075 4.242 4.320 -0.005 0.000 0.219 258 A C 0.088 177.586 177.584 -0.144 0.000 1.215 258 A CA 2.014 53.868 52.037 -0.306 0.000 0.648 258 A CB -2.045 16.709 19.000 -0.410 0.000 0.832 258 A HN 0.562 nan 8.150 nan 0.000 0.455 259 P HA -0.067 nan 4.420 nan 0.000 0.225 259 P C 1.000 178.420 177.300 0.201 0.000 1.148 259 P CA 1.870 64.953 63.100 -0.029 0.000 0.779 259 P CB -0.278 31.353 31.700 -0.116 0.000 0.780 260 V N -6.091 113.933 119.914 0.184 0.000 3.477 260 V HA 0.206 4.323 4.120 -0.005 0.000 0.297 260 V C 1.970 178.219 176.094 0.257 0.000 1.433 260 V CA -0.124 62.342 62.300 0.278 0.000 1.052 260 V CB -0.943 31.011 31.823 0.219 0.000 0.895 260 V HN -0.115 nan 8.190 nan 0.000 0.438 261 I N 0.653 121.361 120.570 0.231 0.000 2.099 261 I HA -0.236 3.932 4.170 -0.005 0.000 0.239 261 I C 2.582 178.761 176.117 0.104 0.000 1.066 261 I CA 2.376 63.805 61.300 0.214 0.000 1.324 261 I CB -0.307 37.886 38.000 0.321 0.000 1.037 261 I HN 0.274 nan 8.210 nan 0.000 0.401 262 L N 0.440 121.691 121.223 0.047 0.000 1.989 262 L HA -0.159 4.178 4.340 -0.005 0.000 0.211 262 L C -0.192 176.679 176.870 0.000 0.000 1.071 262 L CA 1.654 56.454 54.840 -0.067 0.000 0.749 262 L CB -2.264 39.701 42.059 -0.156 0.000 0.890 262 L HN 0.236 nan 8.230 nan 0.000 0.431 263 P HA -0.100 nan 4.420 nan 0.000 0.216 263 P C 1.945 179.355 177.300 0.184 0.000 1.153 263 P CA 1.255 64.481 63.100 0.210 0.000 0.848 263 P CB -0.038 31.928 31.700 0.445 0.000 0.787 264 V N 0.423 120.457 119.914 0.200 0.000 2.295 264 V HA -0.226 3.891 4.120 -0.005 0.000 0.246 264 V C 2.801 179.004 176.094 0.181 0.000 1.049 264 V CA 1.611 64.033 62.300 0.202 0.000 1.024 264 V CB -1.414 30.556 31.823 0.244 0.000 0.648 264 V HN 0.007 nan 8.190 nan 0.000 0.447 265 L N -0.007 121.303 121.223 0.145 0.000 2.046 265 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 265 L C 2.768 179.721 176.870 0.139 0.000 1.077 265 L CA 1.545 56.495 54.840 0.183 0.000 0.747 265 L CB -0.795 41.275 42.059 0.018 0.000 0.896 265 L HN 0.384 nan 8.230 nan 0.000 0.432 266 A N 0.086 122.861 122.820 -0.076 0.000 1.865 266 A HA -0.297 4.021 4.320 -0.005 0.000 0.217 266 A C 2.171 179.578 177.584 -0.294 0.000 1.191 266 A CA 2.118 53.961 52.037 -0.323 0.000 0.623 266 A CB -0.580 18.019 19.000 -0.668 0.000 0.826 266 A HN 0.419 nan 8.150 nan 0.000 0.444 267 E N 0.182 120.310 120.200 -0.120 0.000 2.058 267 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 267 E C 1.839 178.499 176.600 0.099 0.000 0.997 267 E CA 1.540 58.018 56.400 0.131 0.000 0.801 267 E CB -0.535 29.345 29.700 0.300 0.000 0.746 267 E HN 0.564 nan 8.360 nan 0.000 0.450 268 L N -0.622 120.681 121.223 0.134 0.000 1.990 268 L HA -0.191 4.146 4.340 -0.005 0.000 0.213 268 L C 2.384 179.205 176.870 -0.082 0.000 1.072 268 L CA 1.517 56.412 54.840 0.093 0.000 0.755 268 L CB -0.450 41.756 42.059 0.245 0.000 0.889 268 L HN 0.184 nan 8.230 nan 0.000 0.432 269 F N -0.038 119.872 119.950 -0.067 0.000 2.234 269 F HA -0.180 4.344 4.527 -0.005 0.000 0.299 269 F C 2.479 178.174 175.800 -0.176 0.000 1.087 269 F CA 1.211 59.129 58.000 -0.135 0.000 1.340 269 F CB -0.373 38.605 39.000 -0.036 0.000 1.031 269 F HN -0.062 nan 8.300 nan 0.000 0.500 270 K N -0.261 120.144 120.400 0.009 0.000 2.026 270 K HA -0.183 4.135 4.320 -0.005 0.000 0.208 270 K C 2.124 178.677 176.600 -0.077 0.000 1.048 270 K CA 1.265 57.537 56.287 -0.024 0.000 0.929 270 K CB -0.249 32.265 32.500 0.024 0.000 0.713 270 K HN 0.203 nan 8.250 nan 0.000 0.439 271 Q N 0.372 120.115 119.800 -0.096 0.000 2.170 271 Q HA -0.120 4.218 4.340 -0.005 0.000 0.203 271 Q C 0.910 176.764 176.000 -0.243 0.000 0.976 271 Q CA 1.550 57.278 55.803 -0.125 0.000 0.858 271 Q CB -0.145 28.540 28.738 -0.088 0.000 0.907 271 Q HN 0.434 nan 8.270 nan 0.000 0.433 272 N N -1.267 117.153 118.700 -0.466 0.000 2.166 272 N HA 0.090 4.827 4.740 -0.005 0.000 0.213 272 N C 0.035 175.117 175.510 -0.713 0.000 1.222 272 N CA -0.027 52.586 53.050 -0.728 0.000 0.900 272 N CB 1.220 38.831 38.487 -1.459 0.000 1.055 272 N HN -0.101 nan 8.380 nan 0.000 0.515 273 S N -0.947 114.460 115.700 -0.489 0.000 3.341 273 S HA 0.636 5.103 4.470 -0.005 0.000 0.326 273 S C -1.468 173.123 174.600 -0.014 0.000 1.178 273 S CA -0.535 57.531 58.200 -0.223 0.000 1.002 273 S CB 0.385 63.456 63.200 -0.217 0.000 1.385 273 S HN 0.126 nan 8.310 nan 0.000 0.710 274 S N -0.184 115.590 115.700 0.124 0.000 2.634 274 S HA 0.519 4.986 4.470 -0.005 0.000 0.296 274 S C 0.524 175.199 174.600 0.125 0.000 1.104 274 S CA -0.367 57.892 58.200 0.097 0.000 0.920 274 S CB 1.444 64.689 63.200 0.074 0.000 1.111 274 S HN 0.811 nan 8.310 nan 0.000 0.493 275 E N 0.535 120.763 120.200 0.047 0.000 2.153 275 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 275 E C 1.688 178.284 176.600 -0.006 0.000 0.988 275 E CA 1.394 57.792 56.400 -0.004 0.000 0.811 275 E CB -0.121 29.565 29.700 -0.023 0.000 0.746 275 E HN 0.834 nan 8.360 nan 0.000 0.466 276 E N 0.149 120.366 120.200 0.028 0.000 2.051 276 E HA -0.222 4.126 4.350 -0.005 0.000 0.192 276 E C 1.770 178.405 176.600 0.058 0.000 0.991 276 E CA 1.408 57.828 56.400 0.033 0.000 0.799 276 E CB 0.015 29.742 29.700 0.044 0.000 0.748 276 E HN 0.215 nan 8.360 nan 0.000 0.449 277 N N 0.661 119.434 118.700 0.121 0.000 2.309 277 N HA -0.142 4.595 4.740 -0.005 0.000 0.182 277 N C 1.735 177.331 175.510 0.142 0.000 1.018 277 N CA 0.587 53.760 53.050 0.206 0.000 0.876 277 N CB -0.309 38.365 38.487 0.310 0.000 0.972 277 N HN 0.213 nan 8.380 nan 0.000 0.434 278 L N 1.323 122.486 121.223 -0.101 0.000 2.056 278 L HA -0.089 4.248 4.340 -0.005 0.000 0.207 278 L C 2.180 178.900 176.870 -0.250 0.000 1.078 278 L CA 1.704 56.172 54.840 -0.620 0.000 0.749 278 L CB -0.964 40.651 42.059 -0.740 0.000 0.901 278 L HN 0.028 nan 8.230 nan 0.000 0.433 279 Q N -0.070 119.655 119.800 -0.125 0.000 2.170 279 Q HA -0.206 4.131 4.340 -0.005 0.000 0.203 279 Q C 2.160 178.154 176.000 -0.009 0.000 0.976 279 Q CA 1.835 57.593 55.803 -0.075 0.000 0.858 279 Q CB -0.103 28.603 28.738 -0.053 0.000 0.907 279 Q HN 0.526 nan 8.270 nan 0.000 0.433 280 K N -1.023 119.405 120.400 0.048 0.000 2.031 280 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 280 K C 1.835 178.537 176.600 0.169 0.000 1.049 280 K CA 1.209 57.559 56.287 0.105 0.000 0.939 280 K CB -0.315 32.265 32.500 0.134 0.000 0.717 280 K HN 0.201 nan 8.250 nan 0.000 0.438 281 F N 1.475 121.445 119.950 0.033 0.000 2.134 281 F HA -0.098 4.426 4.527 -0.005 0.000 0.299 281 F C 1.619 177.483 175.800 0.108 0.000 1.097 281 F CA 1.277 59.333 58.000 0.093 0.000 1.264 281 F CB -0.074 39.002 39.000 0.127 0.000 1.001 281 F HN -0.090 nan 8.300 nan 0.000 0.479 282 L N -1.750 119.411 121.223 -0.103 0.000 2.446 282 L HA -0.006 4.331 4.340 -0.005 0.000 0.219 282 L C 2.014 178.881 176.870 -0.005 0.000 1.116 282 L CA 1.094 55.859 54.840 -0.126 0.000 0.844 282 L CB -0.036 41.927 42.059 -0.160 0.000 0.970 282 L HN 0.266 nan 8.230 nan 0.000 0.457 283 S N -1.884 113.823 115.700 0.011 0.000 3.718 283 S HA -0.032 4.436 4.470 -0.005 0.000 0.238 283 S C 1.063 175.713 174.600 0.082 0.000 1.136 283 S CA -0.078 58.151 58.200 0.049 0.000 0.950 283 S CB -0.055 63.142 63.200 -0.003 0.000 1.096 283 S HN 0.211 nan 8.310 nan 0.000 0.467 284 D N 2.458 122.896 120.400 0.064 0.000 2.178 284 D HA -0.015 4.622 4.640 -0.005 0.000 0.201 284 D C 1.487 177.834 176.300 0.078 0.000 0.980 284 D CA 1.025 55.070 54.000 0.075 0.000 0.842 284 D CB -0.473 40.359 40.800 0.055 0.000 0.948 284 D HN 0.355 nan 8.370 nan 0.000 0.472 285 N N 0.069 118.819 118.700 0.084 0.000 2.084 285 N HA -0.093 4.644 4.740 -0.005 0.000 0.190 285 N C 1.810 177.362 175.510 0.069 0.000 1.030 285 N CA 1.273 54.367 53.050 0.073 0.000 0.849 285 N CB -0.809 37.742 38.487 0.107 0.000 1.012 285 N HN 0.125 nan 8.380 nan 0.000 0.423 286 T N 0.700 115.320 114.554 0.110 0.000 2.708 286 T HA -0.118 4.229 4.350 -0.005 0.000 0.266 286 T C 2.204 177.026 174.700 0.204 0.000 1.037 286 T CA 1.088 63.298 62.100 0.183 0.000 1.146 286 T CB -0.620 68.364 68.868 0.194 0.000 0.865 286 T HN 0.308 nan 8.240 nan 0.000 0.435 287 C N 1.177 120.578 119.300 0.169 0.000 2.413 287 C HA -0.066 4.391 4.460 -0.005 0.000 0.276 287 C C 2.750 177.794 174.990 0.091 0.000 1.248 287 C CA 0.727 59.839 59.018 0.157 0.000 1.742 287 C CB -0.798 27.061 27.740 0.197 0.000 2.017 287 C HN 0.595 nan 8.230 nan 0.000 0.481 288 K N 0.573 121.005 120.400 0.054 0.000 2.062 288 K HA -0.048 4.269 4.320 -0.005 0.000 0.205 288 K C 1.832 178.400 176.600 -0.053 0.000 1.051 288 K CA 1.289 57.581 56.287 0.008 0.000 0.941 288 K CB -0.223 32.281 32.500 0.006 0.000 0.719 288 K HN 0.444 nan 8.250 nan 0.000 0.440 289 I N 0.080 120.573 120.570 -0.127 0.000 2.226 289 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 289 I C 1.333 177.154 176.117 -0.493 0.000 1.100 289 I CA 1.464 62.535 61.300 -0.380 0.000 1.374 289 I CB -0.071 37.536 38.000 -0.655 0.000 1.057 289 I HN 0.234 nan 8.210 nan 0.000 0.413 290 Y N -0.862 119.387 120.300 -0.085 0.000 2.444 290 Y HA 0.118 4.665 4.550 -0.005 0.000 0.249 290 Y C 0.087 175.944 175.900 -0.071 0.000 1.134 290 Y CA -0.459 57.588 58.100 -0.088 0.000 1.261 290 Y CB 0.367 38.807 38.460 -0.033 0.000 1.143 290 Y HN 0.016 nan 8.280 nan 0.000 0.523 291 D N 1.271 121.706 120.400 0.058 0.000 2.778 291 D HA -0.154 4.483 4.640 -0.005 0.000 0.246 291 D C -0.765 175.525 176.300 -0.016 0.000 1.107 291 D CA 0.564 54.571 54.000 0.013 0.000 0.732 291 D CB -1.114 39.681 40.800 -0.007 0.000 1.055 291 D HN 0.269 nan 8.370 nan 0.000 0.429 292 L N -0.103 121.103 121.223 -0.028 0.000 2.399 292 L HA 0.466 4.803 4.340 -0.005 0.000 0.266 292 L C 1.055 177.747 176.870 -0.296 0.000 1.114 292 L CA -0.168 54.558 54.840 -0.190 0.000 0.804 292 L CB 1.096 43.018 42.059 -0.228 0.000 1.146 292 L HN -0.147 nan 8.230 nan 0.000 0.451 293 K N 1.470 121.566 120.400 -0.508 0.000 2.508 293 K HA 0.619 4.936 4.320 -0.005 0.000 0.260 293 K C -1.709 174.480 176.600 -0.685 0.000 0.949 293 K CA -0.648 55.394 56.287 -0.409 0.000 0.834 293 K CB 2.566 34.971 32.500 -0.158 0.000 1.365 293 K HN 0.194 nan 8.250 nan 0.000 0.437 294 F N 1.331 121.272 119.950 -0.013 0.000 2.529 294 F HA 0.367 4.891 4.527 -0.005 0.000 0.320 294 F C 1.226 177.016 175.800 -0.017 0.000 1.118 294 F CA -0.900 57.089 58.000 -0.019 0.000 0.915 294 F CB 1.780 40.769 39.000 -0.019 0.000 1.161 294 F HN 0.375 nan 8.300 nan 0.000 0.445 295 K N 1.289 121.765 120.400 0.128 0.000 2.063 295 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 295 K C -0.119 176.529 176.600 0.080 0.000 1.048 295 K CA 1.640 57.970 56.287 0.072 0.000 0.928 295 K CB 0.038 32.561 32.500 0.039 0.000 0.713 295 K HN 0.782 nan 8.250 nan 0.000 0.442 296 E N 0.738 120.998 120.200 0.100 0.000 2.304 296 E HA 0.200 4.547 4.350 -0.005 0.000 0.277 296 E C -1.648 174.972 176.600 0.033 0.000 0.898 296 E CA -0.953 55.481 56.400 0.057 0.000 0.764 296 E CB 1.373 31.090 29.700 0.028 0.000 1.216 296 E HN -0.159 nan 8.360 nan 0.000 0.419 297 D N 2.015 122.402 120.400 -0.022 0.000 2.399 297 D HA 0.072 4.709 4.640 -0.005 0.000 0.241 297 D C -0.537 175.691 176.300 -0.119 0.000 1.133 297 D CA 0.162 54.085 54.000 -0.127 0.000 0.890 297 D CB 0.999 41.724 40.800 -0.126 0.000 1.201 297 D HN 0.385 nan 8.370 nan 0.000 0.432 298 K N 2.504 122.797 120.400 -0.179 0.000 2.414 298 K HA 0.330 4.647 4.320 -0.005 0.000 0.251 298 K C -0.732 175.779 176.600 -0.147 0.000 1.037 298 K CA -0.436 55.775 56.287 -0.128 0.000 0.980 298 K CB 0.079 32.517 32.500 -0.103 0.000 1.280 298 K HN 0.358 nan 8.250 nan 0.000 0.451 299 I N 5.698 126.198 120.570 -0.117 0.000 2.365 299 I HA 0.235 4.402 4.170 -0.005 0.000 0.291 299 I C -0.318 175.734 176.117 -0.108 0.000 1.004 299 I CA -0.784 60.447 61.300 -0.115 0.000 1.311 299 I CB 0.983 38.929 38.000 -0.090 0.000 1.401 299 I HN 0.441 nan 8.210 nan 0.000 0.491 300 L N 5.863 127.011 121.223 -0.125 0.000 2.346 300 L HA 0.512 4.849 4.340 -0.005 0.000 0.276 300 L C -0.358 176.449 176.870 -0.106 0.000 1.006 300 L CA -0.445 54.321 54.840 -0.123 0.000 0.817 300 L CB 2.222 44.182 42.059 -0.166 0.000 1.272 300 L HN 0.528 nan 8.230 nan 0.000 0.421 301 T N 3.871 118.376 114.554 -0.082 0.000 2.797 301 T HA 0.639 4.986 4.350 -0.005 0.000 0.279 301 T C -0.413 174.266 174.700 -0.035 0.000 0.991 301 T CA -0.477 61.591 62.100 -0.054 0.000 0.979 301 T CB 1.365 70.212 68.868 -0.036 0.000 0.943 301 T HN 0.266 nan 8.240 nan 0.000 0.444 302 L N 3.024 124.244 121.223 -0.005 0.000 2.356 302 L HA 0.551 4.889 4.340 -0.005 0.000 0.277 302 L C 0.093 177.076 176.870 0.188 0.000 0.996 302 L CA -0.806 54.073 54.840 0.065 0.000 0.822 302 L CB 1.818 43.887 42.059 0.016 0.000 1.256 302 L HN 0.588 nan 8.230 nan 0.000 0.413 303 E N 1.645 121.967 120.200 0.203 0.000 2.221 303 E HA 0.220 4.567 4.350 -0.005 0.000 0.268 303 E C -0.750 175.937 176.600 0.145 0.000 0.933 303 E CA -0.784 55.726 56.400 0.183 0.000 0.809 303 E CB 1.865 31.614 29.700 0.082 0.000 1.190 303 E HN 0.548 nan 8.360 nan 0.000 0.406 304 E N 2.193 122.354 120.200 -0.064 0.000 1.852 304 E HA 0.139 4.486 4.350 -0.005 0.000 0.276 304 E C -0.776 175.735 176.600 -0.147 0.000 1.163 304 E CA -0.047 56.112 56.400 -0.401 0.000 1.117 304 E CB -0.098 29.210 29.700 -0.654 0.000 1.124 304 E HN 0.152 nan 8.360 nan 0.000 0.458 305 K N 3.215 123.594 120.400 -0.035 0.000 2.527 305 K HA 0.162 4.479 4.320 -0.005 0.000 0.240 305 K C -0.516 176.161 176.600 0.128 0.000 0.989 305 K CA -0.509 55.800 56.287 0.036 0.000 0.985 305 K CB 1.504 34.032 32.500 0.047 0.000 1.221 305 K HN 0.377 nan 8.250 nan 0.000 0.458 306 E N 2.715 122.979 120.200 0.106 0.000 2.598 306 E HA -0.111 4.236 4.350 -0.005 0.000 0.273 306 E C -0.409 176.385 176.600 0.324 0.000 1.029 306 E CA 0.955 57.455 56.400 0.167 0.000 0.985 306 E CB 0.375 30.120 29.700 0.074 0.000 0.988 306 E HN 0.497 nan 8.360 nan 0.000 0.460 307 W N 1.541 122.850 121.300 0.015 0.000 3.419 307 W HA 0.299 4.957 4.660 -0.005 0.000 0.298 307 W C -1.795 174.736 176.519 0.020 0.000 1.260 307 W CA -0.806 56.551 57.345 0.020 0.000 1.199 307 W CB 0.289 29.771 29.460 0.035 0.000 1.349 307 W HN 0.476 nan 8.180 nan 0.000 0.557 308 Q N 1.987 121.781 119.800 -0.010 0.000 2.241 308 Q HA 0.510 4.847 4.340 -0.005 0.000 0.254 308 Q C -0.854 174.983 176.000 -0.271 0.000 0.917 308 Q CA -0.577 55.112 55.803 -0.190 0.000 0.919 308 Q CB 2.194 30.890 28.738 -0.069 0.000 1.237 308 Q HN 0.377 nan 8.270 nan 0.000 0.434 309 V N 6.251 125.921 119.914 -0.406 0.000 2.488 309 V HA 0.230 4.347 4.120 -0.005 0.000 0.277 309 V C -2.064 173.965 176.094 -0.108 0.000 1.046 309 V CA -1.519 60.589 62.300 -0.321 0.000 0.986 309 V CB 0.697 32.335 31.823 -0.309 0.000 0.989 309 V HN 0.826 nan 8.190 nan 0.000 0.475 310 P HA 0.060 nan 4.420 nan 0.000 0.266 310 P C 0.346 177.587 177.300 -0.099 0.000 1.193 310 P CA 0.144 63.151 63.100 -0.156 0.000 0.770 310 P CB 0.444 31.854 31.700 -0.482 0.000 0.836 311 N N 0.292 118.938 118.700 -0.091 0.000 2.463 311 N HA 0.065 4.802 4.740 -0.005 0.000 0.181 311 N C 0.287 175.792 175.510 -0.008 0.000 1.078 311 N CA 0.606 53.630 53.050 -0.043 0.000 0.902 311 N CB 0.103 38.561 38.487 -0.048 0.000 0.970 311 N HN 0.212 nan 8.380 nan 0.000 0.451 312 V N -0.326 119.554 119.914 -0.057 0.000 3.225 312 V HA 0.322 4.439 4.120 -0.005 0.000 0.293 312 V C -2.084 173.951 176.094 -0.099 0.000 1.405 312 V CA -0.861 61.447 62.300 0.013 0.000 1.038 312 V CB 1.739 33.567 31.823 0.007 0.000 1.123 312 V HN -0.013 nan 8.190 nan 0.000 0.447 313 Y N 3.437 123.775 120.300 0.063 0.000 2.575 313 Y HA 0.572 5.119 4.550 -0.005 0.000 0.326 313 Y C 0.501 176.418 175.900 0.029 0.000 0.979 313 Y CA -0.343 57.800 58.100 0.071 0.000 1.286 313 Y CB 1.342 39.878 38.460 0.126 0.000 1.093 313 Y HN 0.641 nan 8.280 nan 0.000 0.501 314 E N 2.250 122.506 120.200 0.094 0.000 2.292 314 E HA 0.396 4.744 4.350 -0.005 0.000 0.258 314 E C -0.663 175.979 176.600 0.070 0.000 1.115 314 E CA -0.465 55.971 56.400 0.061 0.000 0.929 314 E CB 0.991 30.701 29.700 0.018 0.000 1.161 314 E HN 0.650 nan 8.360 nan 0.000 0.453 315 D N -1.102 119.326 120.400 0.047 0.000 3.024 315 D HA -0.046 4.591 4.640 -0.005 0.000 0.354 315 D C 0.178 176.466 176.300 -0.019 0.000 1.431 315 D CA -0.659 53.365 54.000 0.041 0.000 0.842 315 D CB 0.109 40.968 40.800 0.100 0.000 1.437 315 D HN 0.363 nan 8.370 nan 0.000 0.507 316 K N -1.019 119.325 120.400 -0.094 0.000 2.097 316 K HA -0.059 4.258 4.320 -0.005 0.000 0.205 316 K C 1.235 177.588 176.600 -0.412 0.000 1.050 316 K CA 1.300 57.388 56.287 -0.333 0.000 0.938 316 K CB -0.166 31.979 32.500 -0.591 0.000 0.718 316 K HN 0.409 nan 8.250 nan 0.000 0.442 317 Y N -0.404 119.902 120.300 0.011 0.000 2.522 317 Y HA 0.250 4.797 4.550 -0.005 0.000 0.277 317 Y C 0.803 176.706 175.900 0.005 0.000 1.104 317 Y CA -0.414 57.691 58.100 0.008 0.000 1.260 317 Y CB 0.486 38.951 38.460 0.009 0.000 1.151 317 Y HN -0.061 nan 8.280 nan 0.000 0.539 318 N N 0.205 118.995 118.700 0.149 0.000 2.774 318 N HA 0.306 5.043 4.740 -0.005 0.000 0.264 318 N C -1.530 174.010 175.510 0.050 0.000 1.415 318 N CA -0.670 52.428 53.050 0.080 0.000 0.815 318 N CB 2.203 40.727 38.487 0.062 0.000 1.514 318 N HN 0.054 nan 8.380 nan 0.000 0.523 319 Q N -0.461 119.356 119.800 0.030 0.000 2.280 319 Q HA 0.588 4.925 4.340 -0.005 0.000 0.259 319 Q C -1.807 174.200 176.000 0.012 0.000 0.964 319 Q CA -0.778 55.042 55.803 0.028 0.000 0.844 319 Q CB 1.524 30.277 28.738 0.026 0.000 1.334 319 Q HN 0.184 nan 8.270 nan 0.000 0.423 320 V N 2.125 122.042 119.914 0.004 0.000 2.680 320 V HA 0.454 4.572 4.120 -0.005 0.000 0.309 320 V C -0.200 175.935 176.094 0.070 0.000 1.052 320 V CA -0.861 61.412 62.300 -0.046 0.000 0.908 320 V CB 2.079 33.715 31.823 -0.312 0.000 1.001 320 V HN 0.707 nan 8.190 nan 0.000 0.431 321 V N 6.719 126.693 119.914 0.101 0.000 2.406 321 V HA 0.363 4.481 4.120 -0.005 0.000 0.272 321 V C -1.874 174.406 176.094 0.311 0.000 1.043 321 V CA -1.278 61.126 62.300 0.174 0.000 0.915 321 V CB 1.330 33.227 31.823 0.125 0.000 0.988 321 V HN 0.770 nan 8.190 nan 0.000 0.466 322 P HA 0.222 nan 4.420 nan 0.000 0.281 322 P C -1.007 176.509 177.300 0.360 0.000 1.264 322 P CA -0.591 62.842 63.100 0.556 0.000 0.824 322 P CB 0.929 32.991 31.700 0.603 0.000 1.092 323 Y N 2.011 122.425 120.300 0.189 0.000 2.379 323 Y HA 0.135 4.683 4.550 -0.005 0.000 0.337 323 Y C 1.623 177.577 175.900 0.090 0.000 1.238 323 Y CA 0.295 58.467 58.100 0.120 0.000 1.405 323 Y CB 0.230 38.731 38.460 0.068 0.000 1.310 323 Y HN 0.352 nan 8.280 nan 0.000 0.569 324 M N 2.048 121.285 119.600 -0.606 0.000 2.835 324 M HA -0.276 4.201 4.480 -0.005 0.000 0.177 324 M C 0.375 176.542 176.300 -0.222 0.000 0.640 324 M CA 1.065 56.075 55.300 -0.483 0.000 0.635 324 M CB -2.463 29.862 32.600 -0.459 0.000 2.307 324 M HN 0.831 nan 8.290 nan 0.000 0.400 325 A N 0.282 123.030 122.820 -0.120 0.000 2.603 325 A HA 0.336 4.653 4.320 -0.005 0.000 0.235 325 A C 1.669 179.178 177.584 -0.125 0.000 1.035 325 A CA 1.621 53.614 52.037 -0.074 0.000 0.755 325 A CB -0.332 18.642 19.000 -0.044 0.000 0.954 325 A HN 1.778 nan 8.150 nan 0.000 0.511 326 G N 0.975 109.706 108.800 -0.115 0.000 2.205 326 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.269 326 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.269 326 G C 0.173 174.991 174.900 -0.137 0.000 0.977 326 G CA 0.771 45.802 45.100 -0.116 0.000 0.652 326 G HN 0.891 nan 8.290 nan 0.000 0.539 327 E N -0.623 119.470 120.200 -0.178 0.000 2.318 327 E HA 0.540 4.888 4.350 -0.005 0.000 0.265 327 E C -0.039 176.420 176.600 -0.235 0.000 1.069 327 E CA -0.677 55.613 56.400 -0.184 0.000 0.893 327 E CB 1.065 30.647 29.700 -0.197 0.000 1.076 327 E HN 0.135 nan 8.360 nan 0.000 0.414 328 I N 2.399 122.860 120.570 -0.182 0.000 2.330 328 I HA 0.149 4.316 4.170 -0.005 0.000 0.286 328 I C -0.198 175.817 176.117 -0.170 0.000 1.025 328 I CA -0.034 61.155 61.300 -0.186 0.000 1.197 328 I CB 0.459 38.400 38.000 -0.097 0.000 1.358 328 I HN 0.161 nan 8.210 nan 0.000 0.467 329 L N 6.294 127.349 121.223 -0.280 0.000 2.305 329 L HA 0.360 4.697 4.340 -0.005 0.000 0.281 329 L C 1.610 178.501 176.870 0.035 0.000 1.085 329 L CA -0.452 54.311 54.840 -0.129 0.000 0.813 329 L CB 0.841 42.773 42.059 -0.213 0.000 1.157 329 L HN 0.602 nan 8.230 nan 0.000 0.436 330 K N 2.544 122.992 120.400 0.080 0.000 2.365 330 K HA 0.030 4.347 4.320 -0.005 0.000 0.199 330 K C -0.147 176.372 176.600 -0.136 0.000 1.045 330 K CA 0.889 57.163 56.287 -0.022 0.000 0.962 330 K CB 0.274 32.740 32.500 -0.056 0.000 0.759 330 K HN 0.339 nan 8.250 nan 0.000 0.469 331 F N 0.041 120.113 119.950 0.203 0.000 2.561 331 F HA 0.401 4.925 4.527 -0.005 0.000 0.321 331 F C -0.102 175.894 175.800 0.325 0.000 1.065 331 F CA -0.724 57.399 58.000 0.205 0.000 0.934 331 F CB 2.088 41.171 39.000 0.137 0.000 1.215 331 F HN -0.141 nan 8.300 nan 0.000 0.471 332 Q N 1.487 121.495 119.800 0.346 0.000 2.462 332 Q HA 0.608 4.945 4.340 -0.005 0.000 0.285 332 Q C -2.175 173.825 176.000 0.000 0.000 1.035 332 Q CA -1.055 54.773 55.803 0.043 0.000 0.799 332 Q CB 2.928 31.559 28.738 -0.179 0.000 1.452 332 Q HN 0.653 nan 8.270 nan 0.000 0.404 333 L N 1.719 122.865 121.223 -0.129 0.000 2.325 333 L HA 0.452 4.789 4.340 -0.005 0.000 0.278 333 L C -0.891 175.912 176.870 -0.111 0.000 1.023 333 L CA -0.055 54.726 54.840 -0.098 0.000 0.811 333 L CB 1.348 43.339 42.059 -0.113 0.000 1.249 333 L HN 0.547 nan 8.230 nan 0.000 0.431 334 K N 5.770 126.107 120.400 -0.105 0.000 2.079 334 K HA 0.070 4.387 4.320 -0.005 0.000 0.255 334 K C 0.091 176.572 176.600 -0.199 0.000 1.114 334 K CA -0.044 56.142 56.287 -0.168 0.000 1.056 334 K CB -0.602 31.807 32.500 -0.150 0.000 1.176 334 K HN 0.690 nan 8.250 nan 0.000 0.353 335 H N 0.000 118.995 119.070 -0.126 0.000 2.539 335 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 335 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 335 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 335 H HN 0.000 nan 8.280 nan 0.000 0.496