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 2nvq_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.006 0.000 1.382 3 E CA 0.000 56.403 56.400 0.004 0.000 0.976 3 E CB 0.000 29.701 29.700 0.002 0.000 0.812 4 E N 1.434 121.637 120.200 0.005 0.000 2.208 4 E HA 0.145 4.496 4.350 0.001 0.000 0.193 4 E C 0.879 177.485 176.600 0.009 0.000 0.988 4 E CA 0.912 57.316 56.400 0.007 0.000 0.828 4 E CB 0.256 29.959 29.700 0.005 0.000 0.763 4 E HN 0.376 nan 8.360 nan 0.000 0.478 5 G N 0.649 109.455 108.800 0.010 0.000 3.247 5 G HA2 0.413 4.374 3.960 0.001 0.000 0.226 5 G HA3 0.413 4.374 3.960 0.001 0.000 0.226 5 G C -2.652 172.260 174.900 0.019 0.000 1.220 5 G CA -1.553 43.555 45.100 0.013 0.000 0.875 5 G HN -0.118 nan 8.290 nan 0.000 0.606 6 P HA 0.014 nan 4.420 nan 0.000 0.266 6 P C -0.869 176.450 177.300 0.032 0.000 1.162 6 P CA 0.759 63.878 63.100 0.032 0.000 0.758 6 P CB 0.298 32.015 31.700 0.028 0.000 0.774 7 Q N 1.456 121.282 119.800 0.044 0.000 2.330 7 Q HA 0.487 4.828 4.340 0.001 0.000 0.269 7 Q C -0.845 175.188 176.000 0.055 0.000 1.022 7 Q CA -0.738 55.088 55.803 0.039 0.000 0.796 7 Q CB 2.328 31.086 28.738 0.034 0.000 1.271 7 Q HN 0.143 nan 8.270 nan 0.000 0.450 8 V N 2.030 121.971 119.914 0.044 0.000 2.628 8 V HA 0.616 4.737 4.120 0.001 0.000 0.306 8 V C -0.242 175.887 176.094 0.057 0.000 1.045 8 V CA -0.812 61.528 62.300 0.065 0.000 0.905 8 V CB 2.304 34.121 31.823 -0.009 0.000 0.997 8 V HN 0.610 nan 8.190 nan 0.000 0.436 9 K N 4.185 124.648 120.400 0.105 0.000 2.581 9 K HA 0.476 4.797 4.320 0.001 0.000 0.249 9 K C -1.435 175.251 176.600 0.144 0.000 0.966 9 K CA -0.646 55.696 56.287 0.092 0.000 0.811 9 K CB 1.642 34.189 32.500 0.079 0.000 1.223 9 K HN 0.556 nan 8.250 nan 0.000 0.438 10 I N 4.502 125.136 120.570 0.107 0.000 2.575 10 I HA 0.156 4.327 4.170 0.001 0.000 0.285 10 I C 1.133 177.326 176.117 0.126 0.000 1.085 10 I CA 0.112 61.491 61.300 0.131 0.000 1.403 10 I CB 1.013 39.053 38.000 0.066 0.000 1.409 10 I HN 0.763 nan 8.210 nan 0.000 0.557 11 R N 2.756 123.339 120.500 0.138 0.000 2.394 11 R HA 0.309 4.649 4.340 0.001 0.000 0.220 11 R C -0.170 176.194 176.300 0.106 0.000 0.887 11 R CA 0.041 56.217 56.100 0.126 0.000 1.034 11 R CB 0.939 31.320 30.300 0.134 0.000 1.179 11 R HN 0.641 nan 8.270 nan 0.000 0.561 12 E N -0.359 119.904 120.200 0.105 0.000 2.375 12 E HA 0.601 4.952 4.350 0.001 0.000 0.280 12 E C -1.844 174.809 176.600 0.087 0.000 0.972 12 E CA -0.638 55.814 56.400 0.086 0.000 0.782 12 E CB 2.517 32.264 29.700 0.078 0.000 1.229 12 E HN 0.136 nan 8.360 nan 0.000 0.439 13 A N 1.287 124.146 122.820 0.065 0.000 2.515 13 A HA 0.852 5.173 4.320 0.001 0.000 0.298 13 A C -0.857 176.754 177.584 0.045 0.000 1.059 13 A CA -0.374 51.697 52.037 0.057 0.000 0.698 13 A CB 1.751 20.777 19.000 0.043 0.000 1.289 13 A HN 0.579 nan 8.150 nan 0.000 0.404 14 S N 0.530 116.256 115.700 0.042 0.000 2.819 14 S HA 0.513 4.984 4.470 0.001 0.000 0.299 14 S C 0.236 174.854 174.600 0.030 0.000 1.192 14 S CA -0.480 57.740 58.200 0.033 0.000 0.847 14 S CB 0.883 64.104 63.200 0.034 0.000 1.224 14 S HN 0.540 nan 8.310 nan 0.000 0.537 15 K N 0.069 120.483 120.400 0.025 0.000 2.439 15 K HA 0.105 4.425 4.320 0.001 0.000 0.197 15 K C 0.022 176.639 176.600 0.028 0.000 1.041 15 K CA 1.437 57.738 56.287 0.022 0.000 0.970 15 K CB -0.176 32.334 32.500 0.016 0.000 0.773 15 K HN 0.518 nan 8.250 nan 0.000 0.479 16 D N -1.171 119.249 120.400 0.034 0.000 2.457 16 D HA 0.088 4.729 4.640 0.001 0.000 0.254 16 D C -0.323 176.008 176.300 0.051 0.000 1.097 16 D CA 0.120 54.143 54.000 0.039 0.000 0.870 16 D CB 0.575 41.395 40.800 0.034 0.000 1.253 16 D HN 0.003 nan 8.370 nan 0.000 0.500 17 N N 0.495 119.229 118.700 0.056 0.000 2.249 17 N HA 0.438 5.179 4.740 0.001 0.000 0.296 17 N C -1.332 174.235 175.510 0.095 0.000 1.051 17 N CA -0.433 52.663 53.050 0.076 0.000 0.815 17 N CB 3.357 41.885 38.487 0.068 0.000 1.487 17 N HN -0.240 nan 8.380 nan 0.000 0.475 18 V N 0.273 120.273 119.914 0.142 0.000 2.540 18 V HA 0.369 4.489 4.120 0.001 0.000 0.302 18 V C -0.572 175.707 176.094 0.308 0.000 1.035 18 V CA -0.769 61.650 62.300 0.197 0.000 0.873 18 V CB 1.835 33.764 31.823 0.177 0.000 0.992 18 V HN 0.626 nan 8.190 nan 0.000 0.428 19 D N 3.731 124.292 120.400 0.268 0.000 2.391 19 D HA 0.731 5.371 4.640 0.001 0.000 0.245 19 D C -0.952 175.526 176.300 0.296 0.000 1.069 19 D CA -0.225 53.889 54.000 0.189 0.000 0.831 19 D CB 1.234 42.088 40.800 0.090 0.000 1.204 19 D HN 0.486 nan 8.370 nan 0.000 0.503 20 F N 2.185 122.139 119.950 0.006 0.000 2.619 20 F HA 0.548 5.076 4.527 0.001 0.000 0.308 20 F C -0.976 174.778 175.800 -0.077 0.000 1.097 20 F CA -1.363 56.626 58.000 -0.018 0.000 0.953 20 F CB 0.800 39.797 39.000 -0.006 0.000 1.287 20 F HN -0.006 nan 8.300 nan 0.000 0.446 21 I N 3.208 123.775 120.570 -0.005 0.000 2.581 21 I HA 0.327 4.498 4.170 0.001 0.000 0.288 21 I C -0.519 175.592 176.117 -0.011 0.000 1.047 21 I CA -0.494 60.665 61.300 -0.234 0.000 1.374 21 I CB 1.483 39.345 38.000 -0.230 0.000 1.423 21 I HN 0.787 nan 8.210 nan 0.000 0.549 22 L N 6.178 127.366 121.223 -0.059 0.000 2.454 22 L HA 0.318 4.659 4.340 0.001 0.000 0.258 22 L C 0.053 176.995 176.870 0.119 0.000 1.025 22 L CA 0.049 54.960 54.840 0.118 0.000 0.901 22 L CB 0.645 42.832 42.059 0.213 0.000 1.210 22 L HN 0.784 nan 8.230 nan 0.000 0.457 23 S N 1.546 117.288 115.700 0.069 0.000 2.718 23 S HA 0.515 4.986 4.470 0.001 0.000 0.300 23 S C 0.398 175.047 174.600 0.081 0.000 1.117 23 S CA -0.482 57.757 58.200 0.065 0.000 1.002 23 S CB 1.474 64.681 63.200 0.011 0.000 1.092 23 S HN 0.687 nan 8.310 nan 0.000 0.542 24 N N -1.174 117.572 118.700 0.077 0.000 2.758 24 N HA -0.141 4.600 4.740 0.001 0.000 0.248 24 N C -0.966 174.593 175.510 0.083 0.000 1.076 24 N CA 0.853 53.944 53.050 0.068 0.000 0.696 24 N CB -1.641 36.874 38.487 0.046 0.000 0.979 24 N HN 0.688 nan 8.380 nan 0.000 0.550 25 V N -1.035 118.960 119.914 0.135 0.000 3.078 25 V HA 0.483 4.604 4.120 0.001 0.000 0.311 25 V C 0.129 176.312 176.094 0.149 0.000 1.138 25 V CA -1.094 61.271 62.300 0.108 0.000 1.007 25 V CB 1.988 33.849 31.823 0.063 0.000 1.045 25 V HN 0.028 nan 8.190 nan 0.000 0.432 26 D N 0.948 121.382 120.400 0.058 0.000 2.350 26 D HA 0.261 4.901 4.640 0.001 0.000 0.249 26 D C 0.944 177.233 176.300 -0.018 0.000 1.119 26 D CA -0.083 53.947 54.000 0.051 0.000 0.886 26 D CB 1.510 42.318 40.800 0.014 0.000 1.195 26 D HN 0.610 nan 8.370 nan 0.000 0.437 27 L N 3.452 124.728 121.223 0.089 0.000 2.051 27 L HA -0.279 4.062 4.340 0.001 0.000 0.214 27 L C 1.894 178.696 176.870 -0.114 0.000 1.076 27 L CA 2.261 57.103 54.840 0.004 0.000 0.758 27 L CB -0.223 41.866 42.059 0.050 0.000 0.890 27 L HN 0.488 nan 8.230 nan 0.000 0.433 28 A N -0.722 122.064 122.820 -0.055 0.000 2.019 28 A HA -0.239 4.082 4.320 0.001 0.000 0.219 28 A C 2.330 179.867 177.584 -0.079 0.000 1.164 28 A CA 2.019 54.023 52.037 -0.055 0.000 0.644 28 A CB -0.624 18.361 19.000 -0.025 0.000 0.805 28 A HN 0.683 nan 8.150 nan 0.000 0.449 29 M N -0.802 118.741 119.600 -0.096 0.000 2.160 29 M HA 0.059 4.540 4.480 0.001 0.000 0.264 29 M C 2.315 178.536 176.300 -0.132 0.000 1.073 29 M CA 1.297 56.541 55.300 -0.093 0.000 1.142 29 M CB -0.199 32.359 32.600 -0.070 0.000 1.358 29 M HN 0.381 nan 8.290 nan 0.000 0.422 30 A N 1.038 123.706 122.820 -0.253 0.000 1.873 30 A HA -0.298 4.023 4.320 0.001 0.000 0.218 30 A C 1.765 179.292 177.584 -0.095 0.000 1.193 30 A CA 2.561 54.442 52.037 -0.261 0.000 0.629 30 A CB -1.502 17.022 19.000 -0.792 0.000 0.826 30 A HN 0.758 nan 8.150 nan 0.000 0.447 31 N N -0.557 118.046 118.700 -0.162 0.000 2.084 31 N HA -0.121 4.619 4.740 0.001 0.000 0.190 31 N C 1.792 177.199 175.510 -0.171 0.000 1.030 31 N CA 1.947 54.833 53.050 -0.274 0.000 0.849 31 N CB -0.337 38.001 38.487 -0.248 0.000 1.012 31 N HN 0.275 nan 8.380 nan 0.000 0.423 32 S N -0.464 115.168 115.700 -0.113 0.000 2.419 32 S HA -0.074 4.396 4.470 0.001 0.000 0.235 32 S C 1.589 176.155 174.600 -0.057 0.000 1.019 32 S CA 0.774 58.929 58.200 -0.076 0.000 0.982 32 S CB -0.369 62.797 63.200 -0.056 0.000 0.789 32 S HN 0.420 nan 8.310 nan 0.000 0.490 33 L N 1.852 123.045 121.223 -0.050 0.000 2.131 33 L HA 0.129 4.470 4.340 0.001 0.000 0.206 33 L C 2.263 179.130 176.870 -0.005 0.000 1.087 33 L CA 1.494 56.325 54.840 -0.015 0.000 0.767 33 L CB -0.485 41.579 42.059 0.007 0.000 0.917 33 L HN 0.140 nan 8.230 nan 0.000 0.441 34 R N -0.225 120.257 120.500 -0.031 0.000 2.075 34 R HA -0.145 4.195 4.340 0.001 0.000 0.232 34 R C 2.287 178.559 176.300 -0.047 0.000 1.126 34 R CA 1.495 57.574 56.100 -0.035 0.000 0.963 34 R CB -0.267 29.960 30.300 -0.121 0.000 0.858 34 R HN 0.361 nan 8.270 nan 0.000 0.435 35 R N 0.180 120.636 120.500 -0.074 0.000 2.083 35 R HA -0.102 4.239 4.340 0.001 0.000 0.237 35 R C 2.419 178.705 176.300 -0.024 0.000 1.137 35 R CA 1.622 57.690 56.100 -0.054 0.000 0.951 35 R CB -0.650 29.612 30.300 -0.063 0.000 0.851 35 R HN 0.100 nan 8.270 nan 0.000 0.434 36 V N 1.542 121.445 119.914 -0.018 0.000 2.307 36 V HA -0.253 3.868 4.120 0.001 0.000 0.245 36 V C 2.406 178.508 176.094 0.013 0.000 1.045 36 V CA 1.740 64.038 62.300 -0.003 0.000 1.024 36 V CB -0.300 31.520 31.823 -0.004 0.000 0.651 36 V HN 0.324 nan 8.190 nan 0.000 0.449 37 M N -1.020 118.592 119.600 0.019 0.000 2.195 37 M HA -0.207 4.273 4.480 0.001 0.000 0.260 37 M C 1.832 178.156 176.300 0.039 0.000 1.066 37 M CA 1.931 57.253 55.300 0.037 0.000 1.089 37 M CB -0.101 32.530 32.600 0.052 0.000 1.377 37 M HN 0.243 nan 8.290 nan 0.000 0.411 38 I N -0.779 119.806 120.570 0.026 0.000 2.339 38 I HA -0.075 4.096 4.170 0.001 0.000 0.245 38 I C 2.125 178.266 176.117 0.040 0.000 1.096 38 I CA 1.432 62.750 61.300 0.030 0.000 1.408 38 I CB -0.936 37.071 38.000 0.012 0.000 1.092 38 I HN 0.308 nan 8.210 nan 0.000 0.423 39 A N -0.585 122.253 122.820 0.030 0.000 2.382 39 A HA 0.185 4.506 4.320 0.001 0.000 0.228 39 A C 1.385 178.990 177.584 0.036 0.000 1.217 39 A CA 0.009 52.067 52.037 0.035 0.000 0.923 39 A CB 0.130 19.140 19.000 0.017 0.000 0.979 39 A HN 0.354 nan 8.150 nan 0.000 0.515 40 E N -0.105 120.113 120.200 0.030 0.000 2.715 40 E HA 0.200 4.550 4.350 0.001 0.000 0.224 40 E C -0.459 176.157 176.600 0.026 0.000 0.962 40 E CA -0.156 56.255 56.400 0.018 0.000 1.145 40 E CB 0.610 30.312 29.700 0.003 0.000 1.083 40 E HN 0.753 nan 8.360 nan 0.000 0.506 41 I N -0.719 119.877 120.570 0.042 0.000 2.312 41 I HA 0.477 4.648 4.170 0.001 0.000 0.290 41 I C -2.677 173.475 176.117 0.059 0.000 1.008 41 I CA -2.669 58.658 61.300 0.045 0.000 1.226 41 I CB 0.541 38.567 38.000 0.042 0.000 1.371 41 I HN -0.349 nan 8.210 nan 0.000 0.468 42 P HA 0.112 nan 4.420 nan 0.000 0.264 42 P C -0.502 176.839 177.300 0.068 0.000 1.179 42 P CA 0.478 63.610 63.100 0.053 0.000 0.763 42 P CB 0.663 32.386 31.700 0.037 0.000 0.806 43 T N 1.937 116.558 114.554 0.112 0.000 2.816 43 T HA 0.456 4.807 4.350 0.001 0.000 0.299 43 T C -1.265 173.592 174.700 0.263 0.000 1.230 43 T CA -0.490 61.719 62.100 0.181 0.000 1.007 43 T CB 0.905 69.917 68.868 0.240 0.000 1.289 43 T HN 0.108 nan 8.240 nan 0.000 0.508 44 L N 2.202 123.557 121.223 0.220 0.000 2.272 44 L HA 0.857 5.197 4.340 0.001 0.000 0.289 44 L C -0.466 176.529 176.870 0.209 0.000 1.032 44 L CA -0.058 54.921 54.840 0.232 0.000 0.810 44 L CB 0.179 42.302 42.059 0.107 0.000 1.205 44 L HN 0.895 nan 8.230 nan 0.000 0.422 45 A N 5.039 128.000 122.820 0.234 0.000 2.594 45 A HA 0.658 4.979 4.320 0.001 0.000 0.291 45 A C -0.770 176.736 177.584 -0.129 0.000 1.105 45 A CA -0.748 51.229 52.037 -0.101 0.000 0.694 45 A CB 0.818 19.577 19.000 -0.401 0.000 1.291 45 A HN 0.610 nan 8.150 nan 0.000 0.410 46 I N 0.756 121.221 120.570 -0.175 0.000 2.710 46 I HA 0.093 4.263 4.170 0.001 0.000 0.286 46 I C 0.234 176.240 176.117 -0.185 0.000 1.181 46 I CA 0.941 62.167 61.300 -0.122 0.000 1.430 46 I CB 0.670 38.602 38.000 -0.114 0.000 1.367 46 I HN 0.831 nan 8.210 nan 0.000 0.577 47 D N 3.177 123.543 120.400 -0.057 0.000 2.651 47 D HA 0.149 4.790 4.640 0.001 0.000 0.280 47 D C -0.600 175.704 176.300 0.006 0.000 1.496 47 D CA 0.070 54.046 54.000 -0.041 0.000 0.792 47 D CB 0.617 41.511 40.800 0.156 0.000 1.144 47 D HN 0.360 nan 8.370 nan 0.000 0.470 48 S N -0.066 115.630 115.700 -0.007 0.000 2.584 48 S HA 0.527 4.998 4.470 0.001 0.000 0.280 48 S C -1.656 172.940 174.600 -0.006 0.000 1.162 48 S CA -0.529 57.668 58.200 -0.004 0.000 0.951 48 S CB 0.989 64.186 63.200 -0.005 0.000 1.108 48 S HN -0.062 nan 8.310 nan 0.000 0.464 49 V N 4.338 124.247 119.914 -0.007 0.000 2.604 49 V HA 0.608 4.729 4.120 0.001 0.000 0.305 49 V C -0.661 175.435 176.094 0.004 0.000 1.043 49 V CA -0.759 61.540 62.300 -0.003 0.000 0.888 49 V CB 1.896 33.715 31.823 -0.008 0.000 0.995 49 V HN 0.882 nan 8.190 nan 0.000 0.429 50 E N 2.964 123.169 120.200 0.008 0.000 2.186 50 E HA 0.495 4.846 4.350 0.001 0.000 0.255 50 E C -1.300 175.306 176.600 0.010 0.000 0.881 50 E CA -0.590 55.816 56.400 0.010 0.000 0.752 50 E CB 2.311 32.020 29.700 0.014 0.000 1.176 50 E HN 0.465 nan 8.360 nan 0.000 0.421 51 V N 3.282 123.202 119.914 0.010 0.000 2.385 51 V HA 0.049 4.170 4.120 0.001 0.000 0.269 51 V C 1.236 177.337 176.094 0.011 0.000 1.043 51 V CA -0.078 62.228 62.300 0.009 0.000 0.906 51 V CB 1.170 32.998 31.823 0.010 0.000 0.995 51 V HN 0.806 nan 8.190 nan 0.000 0.467 52 E N 3.295 123.501 120.200 0.011 0.000 2.140 52 E HA 0.022 4.373 4.350 0.001 0.000 0.191 52 E C 0.153 176.761 176.600 0.013 0.000 0.973 52 E CA 0.801 57.208 56.400 0.011 0.000 0.829 52 E CB 0.495 30.200 29.700 0.010 0.000 0.781 52 E HN 0.740 nan 8.360 nan 0.000 0.466 53 T N 0.183 114.746 114.554 0.016 0.000 3.105 53 T HA 0.234 4.584 4.350 0.001 0.000 0.321 53 T C -1.346 173.366 174.700 0.021 0.000 1.135 53 T CA -0.833 61.280 62.100 0.023 0.000 1.053 53 T CB 1.404 70.291 68.868 0.032 0.000 1.133 53 T HN -0.041 nan 8.240 nan 0.000 0.463 54 N N 2.066 120.777 118.700 0.019 0.000 2.716 54 N HA 0.122 4.863 4.740 0.001 0.000 0.245 54 N C 0.435 175.951 175.510 0.010 0.000 1.495 54 N CA -0.435 52.621 53.050 0.010 0.000 0.759 54 N CB 0.729 39.219 38.487 0.005 0.000 1.261 54 N HN 0.683 nan 8.380 nan 0.000 0.515 55 T N -1.525 113.038 114.554 0.015 0.000 3.393 55 T HA 0.163 4.514 4.350 0.001 0.000 0.248 55 T C 0.673 175.366 174.700 -0.012 0.000 0.992 55 T CA -0.108 61.997 62.100 0.009 0.000 0.929 55 T CB -0.523 68.357 68.868 0.021 0.000 1.065 55 T HN 0.113 nan 8.240 nan 0.000 0.597 56 T N 0.544 115.086 114.554 -0.020 0.000 2.771 56 T HA 0.285 4.635 4.350 0.001 0.000 0.290 56 T C 1.620 176.304 174.700 -0.026 0.000 1.005 56 T CA -0.749 61.328 62.100 -0.039 0.000 0.944 56 T CB 1.115 69.950 68.868 -0.055 0.000 1.147 56 T HN -0.011 nan 8.240 nan 0.000 0.534 57 V N -0.031 119.863 119.914 -0.034 0.000 2.719 57 V HA 0.119 4.239 4.120 0.001 0.000 0.252 57 V C 0.734 176.833 176.094 0.008 0.000 1.065 57 V CA 1.155 63.446 62.300 -0.015 0.000 1.086 57 V CB -0.483 31.325 31.823 -0.026 0.000 0.700 57 V HN 0.443 nan 8.190 nan 0.000 0.467 58 L N 0.174 121.388 121.223 -0.015 0.000 2.343 58 L HA 0.636 4.977 4.340 0.001 0.000 0.275 58 L C 0.457 177.360 176.870 0.054 0.000 1.056 58 L CA -0.530 54.319 54.840 0.015 0.000 0.804 58 L CB 1.035 42.988 42.059 -0.177 0.000 1.203 58 L HN 0.101 nan 8.230 nan 0.000 0.440 59 A N 1.231 124.146 122.820 0.158 0.000 2.483 59 A HA 0.066 4.387 4.320 0.001 0.000 0.238 59 A C 0.621 178.274 177.584 0.115 0.000 1.070 59 A CA -0.296 51.825 52.037 0.140 0.000 0.770 59 A CB 0.112 19.222 19.000 0.183 0.000 1.008 59 A HN 0.887 nan 8.150 nan 0.000 0.497 60 D N 0.776 121.219 120.400 0.073 0.000 2.127 60 D HA -0.216 4.425 4.640 0.001 0.000 0.190 60 D C 1.968 178.316 176.300 0.081 0.000 1.000 60 D CA 2.158 56.190 54.000 0.054 0.000 0.839 60 D CB -0.018 40.804 40.800 0.038 0.000 0.955 60 D HN 0.829 nan 8.370 nan 0.000 0.446 61 E N 0.337 120.598 120.200 0.102 0.000 2.358 61 E HA -0.151 4.200 4.350 0.001 0.000 0.195 61 E C 2.087 178.817 176.600 0.216 0.000 1.010 61 E CA 0.280 56.749 56.400 0.115 0.000 0.856 61 E CB -0.724 29.020 29.700 0.073 0.000 0.795 61 E HN 0.497 nan 8.360 nan 0.000 0.504 62 F N 1.535 121.502 119.950 0.028 0.000 2.113 62 F HA -0.117 4.411 4.527 0.001 0.000 0.297 62 F C 2.246 178.094 175.800 0.080 0.000 1.103 62 F CA 0.769 58.799 58.000 0.051 0.000 1.248 62 F CB 0.064 39.079 39.000 0.024 0.000 0.999 62 F HN -0.114 nan 8.300 nan 0.000 0.475 63 I N 0.719 121.320 120.570 0.051 0.000 2.226 63 I HA -0.321 3.849 4.170 0.001 0.000 0.245 63 I C 2.796 178.915 176.117 0.003 0.000 1.100 63 I CA 1.171 62.420 61.300 -0.085 0.000 1.374 63 I CB -0.868 37.074 38.000 -0.097 0.000 1.057 63 I HN 0.219 nan 8.210 nan 0.000 0.413 64 A N 0.251 123.105 122.820 0.057 0.000 1.933 64 A HA -0.315 4.006 4.320 0.001 0.000 0.218 64 A C 2.171 179.786 177.584 0.052 0.000 1.175 64 A CA 2.217 54.275 52.037 0.036 0.000 0.628 64 A CB -1.015 18.012 19.000 0.045 0.000 0.814 64 A HN 0.582 nan 8.150 nan 0.000 0.444 65 H N 0.104 119.197 119.070 0.039 0.000 2.353 65 H HA -0.080 4.476 4.556 0.001 0.000 0.300 65 H C 2.173 177.513 175.328 0.020 0.000 1.090 65 H CA 2.105 58.178 56.048 0.042 0.000 1.327 65 H CB -0.114 29.727 29.762 0.132 0.000 1.383 65 H HN 0.465 nan 8.280 nan 0.000 0.508 66 R N 0.022 120.471 120.500 -0.086 0.000 2.096 66 R HA -0.075 4.265 4.340 0.001 0.000 0.235 66 R C 2.476 178.667 176.300 -0.182 0.000 1.127 66 R CA 1.517 57.507 56.100 -0.183 0.000 0.968 66 R CB -0.415 29.815 30.300 -0.118 0.000 0.861 66 R HN 0.361 nan 8.270 nan 0.000 0.440 67 L N 0.303 121.447 121.223 -0.133 0.000 2.201 67 L HA -0.032 4.308 4.340 0.001 0.000 0.212 67 L C 2.609 179.379 176.870 -0.167 0.000 1.105 67 L CA 1.152 55.919 54.840 -0.122 0.000 0.775 67 L CB -0.758 41.250 42.059 -0.086 0.000 0.913 67 L HN 0.318 nan 8.230 nan 0.000 0.440 68 G N 0.434 109.100 108.800 -0.222 0.000 2.440 68 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 68 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 68 G C 1.412 176.126 174.900 -0.310 0.000 1.154 68 G CA 0.622 45.529 45.100 -0.322 0.000 0.767 68 G HN 0.213 nan 8.290 nan 0.000 0.552 69 L N 0.699 121.759 121.223 -0.271 0.000 2.554 69 L HA 0.320 4.661 4.340 0.001 0.000 0.226 69 L C 1.003 177.794 176.870 -0.132 0.000 1.137 69 L CA -0.010 54.710 54.840 -0.200 0.000 0.863 69 L CB -0.110 41.830 42.059 -0.198 0.000 0.985 69 L HN 0.146 nan 8.230 nan 0.000 0.451 70 I N 2.734 123.228 120.570 -0.127 0.000 2.517 70 I HA 0.071 4.242 4.170 0.001 0.000 0.285 70 I C -1.747 174.335 176.117 -0.059 0.000 1.106 70 I CA -1.581 59.674 61.300 -0.075 0.000 1.402 70 I CB 0.218 38.181 38.000 -0.061 0.000 1.399 70 I HN -0.021 nan 8.210 nan 0.000 0.535 71 P HA 0.286 nan 4.420 nan 0.000 0.276 71 P C -0.997 176.306 177.300 0.006 0.000 1.230 71 P CA -0.049 63.047 63.100 -0.008 0.000 0.776 71 P CB 1.054 32.760 31.700 0.009 0.000 0.888 72 L N 1.389 122.622 121.223 0.016 0.000 2.370 72 L HA 0.377 4.718 4.340 0.001 0.000 0.266 72 L C 0.389 177.288 176.870 0.048 0.000 1.002 72 L CA -1.408 53.448 54.840 0.027 0.000 0.818 72 L CB 1.939 44.002 42.059 0.007 0.000 1.325 72 L HN 0.275 nan 8.230 nan 0.000 0.418 73 Q N 0.940 120.784 119.800 0.073 0.000 2.269 73 Q HA 0.010 4.351 4.340 0.001 0.000 0.300 73 Q C -0.092 175.946 176.000 0.063 0.000 1.070 73 Q CA 0.725 56.581 55.803 0.088 0.000 0.957 73 Q CB 0.676 29.512 28.738 0.164 0.000 1.131 73 Q HN 0.622 nan 8.270 nan 0.000 0.377 74 S N 4.713 120.449 115.700 0.059 0.000 2.855 74 S HA 0.122 4.593 4.470 0.001 0.000 0.249 74 S C 0.831 175.455 174.600 0.040 0.000 1.033 74 S CA -0.527 57.704 58.200 0.051 0.000 1.038 74 S CB 0.111 63.351 63.200 0.065 0.000 0.960 74 S HN 0.625 nan 8.310 nan 0.000 0.548 75 M N 2.372 121.998 119.600 0.043 0.000 2.180 75 M HA -0.101 4.379 4.480 0.001 0.000 0.260 75 M C 0.577 176.889 176.300 0.021 0.000 1.071 75 M CA 1.849 57.169 55.300 0.033 0.000 1.096 75 M CB -0.996 31.627 32.600 0.038 0.000 1.276 75 M HN 0.139 nan 8.290 nan 0.000 0.426 76 D N 0.314 120.726 120.400 0.020 0.000 2.344 76 D HA 0.035 4.676 4.640 0.001 0.000 0.242 76 D C 1.626 177.920 176.300 -0.009 0.000 1.159 76 D CA -0.006 53.998 54.000 0.006 0.000 0.859 76 D CB -0.277 40.529 40.800 0.010 0.000 0.925 76 D HN 0.220 nan 8.370 nan 0.000 0.510 77 I N 1.160 121.725 120.570 -0.009 0.000 2.300 77 I HA -0.242 3.929 4.170 0.001 0.000 0.252 77 I C 1.804 177.883 176.117 -0.063 0.000 1.119 77 I CA 1.332 62.614 61.300 -0.030 0.000 1.384 77 I CB -0.170 37.822 38.000 -0.012 0.000 1.062 77 I HN 0.046 nan 8.210 nan 0.000 0.426 78 E N 0.464 120.635 120.200 -0.047 0.000 2.338 78 E HA -0.164 4.187 4.350 0.001 0.000 0.197 78 E C 1.389 177.951 176.600 -0.064 0.000 1.007 78 E CA 0.458 56.824 56.400 -0.058 0.000 0.849 78 E CB -0.246 29.434 29.700 -0.032 0.000 0.774 78 E HN 0.682 nan 8.360 nan 0.000 0.506 79 Q N 0.649 120.418 119.800 -0.052 0.000 2.640 79 Q HA 0.328 4.669 4.340 0.001 0.000 0.389 79 Q C -0.495 175.470 176.000 -0.060 0.000 1.012 79 Q CA -0.252 55.522 55.803 -0.048 0.000 1.060 79 Q CB -0.172 28.550 28.738 -0.027 0.000 1.332 79 Q HN 0.018 nan 8.270 nan 0.000 0.418 80 L N -0.023 121.141 121.223 -0.098 0.000 2.445 80 L HA 0.456 4.797 4.340 0.001 0.000 0.262 80 L C -0.886 175.872 176.870 -0.188 0.000 0.974 80 L CA -0.310 54.465 54.840 -0.109 0.000 0.822 80 L CB 2.471 44.474 42.059 -0.093 0.000 1.339 80 L HN 0.164 nan 8.230 nan 0.000 0.409 81 E N 2.223 122.331 120.200 -0.153 0.000 2.280 81 E HA 0.241 4.592 4.350 0.001 0.000 0.264 81 E C -1.403 175.052 176.600 -0.241 0.000 1.064 81 E CA -0.637 55.645 56.400 -0.198 0.000 0.900 81 E CB 0.919 30.569 29.700 -0.084 0.000 1.123 81 E HN 0.451 nan 8.360 nan 0.000 0.418 82 Y N 0.571 120.833 120.300 -0.063 0.000 2.359 82 Y HA -0.028 4.522 4.550 0.001 0.000 0.330 82 Y C 1.697 177.557 175.900 -0.067 0.000 1.143 82 Y CA -0.070 57.983 58.100 -0.078 0.000 1.318 82 Y CB 0.998 39.395 38.460 -0.106 0.000 1.234 82 Y HN 0.496 nan 8.280 nan 0.000 0.522 83 S N 2.426 118.194 115.700 0.112 0.000 2.383 83 S HA -0.250 4.221 4.470 0.001 0.000 0.229 83 S C 2.043 176.653 174.600 0.016 0.000 1.030 83 S CA 1.689 59.925 58.200 0.060 0.000 1.002 83 S CB -0.242 62.999 63.200 0.069 0.000 0.829 83 S HN 0.729 nan 8.310 nan 0.000 0.467 84 R N 1.178 121.687 120.500 0.014 0.000 2.211 84 R HA -0.113 4.227 4.340 0.001 0.000 0.240 84 R C 0.904 177.156 176.300 -0.080 0.000 1.144 84 R CA 1.674 57.750 56.100 -0.040 0.000 0.992 84 R CB -0.462 29.794 30.300 -0.073 0.000 0.869 84 R HN 0.311 nan 8.270 nan 0.000 0.462 85 D N 0.971 121.333 120.400 -0.064 0.000 2.527 85 D HA -0.010 4.631 4.640 0.001 0.000 0.249 85 D C 0.529 176.630 176.300 -0.332 0.000 1.029 85 D CA 0.239 54.140 54.000 -0.166 0.000 0.951 85 D CB -0.688 40.078 40.800 -0.057 0.000 1.093 85 D HN 0.164 nan 8.370 nan 0.000 0.464 86 C N 1.666 120.854 119.300 -0.186 0.000 2.275 86 C HA -0.157 4.304 4.460 0.001 0.000 0.391 86 C C 1.703 176.590 174.990 -0.170 0.000 1.503 86 C CA -0.143 58.791 59.018 -0.140 0.000 1.502 86 C CB -1.340 26.391 27.740 -0.015 0.000 2.529 86 C HN 0.206 nan 8.230 nan 0.000 0.588 87 F N 4.232 124.198 119.950 0.026 0.000 2.802 87 F HA 0.099 4.627 4.527 0.001 0.000 0.300 87 F C 2.044 177.860 175.800 0.026 0.000 1.168 87 F CA 0.255 58.269 58.000 0.023 0.000 1.433 87 F CB -0.754 38.256 39.000 0.017 0.000 1.115 87 F HN 0.837 nan 8.300 nan 0.000 0.582 88 C N 0.264 119.666 119.300 0.170 0.000 2.727 88 C HA 0.136 4.596 4.460 0.001 0.000 0.401 88 C C 0.655 175.708 174.990 0.106 0.000 1.294 88 C CA -1.256 57.838 59.018 0.126 0.000 2.134 88 C CB 0.188 27.989 27.740 0.101 0.000 2.724 88 C HN 0.494 nan 8.230 nan 0.000 0.677 89 E N 1.947 122.204 120.200 0.095 0.000 2.223 89 E HA 0.124 4.475 4.350 0.001 0.000 0.282 89 E C 0.516 177.173 176.600 0.095 0.000 1.046 89 E CA 0.190 56.638 56.400 0.079 0.000 0.857 89 E CB 0.328 30.068 29.700 0.065 0.000 1.055 89 E HN 0.933 nan 8.360 nan 0.000 0.409 90 D N 2.657 123.098 120.400 0.069 0.000 4.426 90 D HA -0.264 4.376 4.640 0.001 0.000 0.191 90 D C -0.388 175.999 176.300 0.144 0.000 0.908 90 D CA 2.385 56.415 54.000 0.049 0.000 2.019 90 D CB -1.060 39.755 40.800 0.024 0.000 1.119 90 D HN 0.941 nan 8.370 nan 0.000 0.419 91 H N -1.165 117.920 119.070 0.026 0.000 3.024 91 H HA 0.585 5.141 4.556 0.001 0.000 0.324 91 H C -0.268 175.074 175.328 0.023 0.000 1.347 91 H CA -0.706 55.357 56.048 0.025 0.000 1.182 91 H CB 1.391 31.169 29.762 0.026 0.000 1.889 91 H HN 0.618 nan 8.280 nan 0.000 0.528 92 C N 0.298 119.589 119.300 -0.015 0.000 3.295 92 C HA 0.432 4.893 4.460 0.001 0.000 0.370 92 C C 0.435 175.364 174.990 -0.101 0.000 1.974 92 C CA -0.345 58.612 59.018 -0.100 0.000 1.282 92 C CB 1.064 28.792 27.740 -0.020 0.000 2.380 92 C HN 0.974 nan 8.230 nan 0.000 0.443 93 D N -0.231 120.123 120.400 -0.077 0.000 2.363 93 D HA 0.048 4.689 4.640 0.001 0.000 0.220 93 D C 1.344 177.624 176.300 -0.034 0.000 0.994 93 D CA 0.579 54.543 54.000 -0.060 0.000 0.890 93 D CB -0.143 40.626 40.800 -0.050 0.000 0.906 93 D HN 0.521 nan 8.370 nan 0.000 0.530 94 K N -0.255 120.133 120.400 -0.020 0.000 2.426 94 K HA 0.090 4.411 4.320 0.001 0.000 0.193 94 K C 0.979 177.569 176.600 -0.015 0.000 1.028 94 K CA 0.495 56.777 56.287 -0.010 0.000 1.047 94 K CB 0.313 32.819 32.500 0.010 0.000 0.821 94 K HN 0.403 nan 8.250 nan 0.000 0.513 95 C N -2.637 116.656 119.300 -0.011 0.000 4.403 95 C HA 0.287 4.748 4.460 0.001 0.000 0.408 95 C C 0.281 175.280 174.990 0.015 0.000 1.714 95 C CA -0.317 58.697 59.018 -0.007 0.000 2.002 95 C CB -0.109 27.640 27.740 0.016 0.000 3.129 95 C HN 0.124 nan 8.230 nan 0.000 0.662 96 S N 0.096 115.804 115.700 0.015 0.000 2.579 96 S HA 0.822 5.293 4.470 0.001 0.000 0.272 96 S C -1.517 173.082 174.600 -0.001 0.000 1.141 96 S CA -0.356 57.873 58.200 0.048 0.000 0.843 96 S CB 1.821 65.106 63.200 0.141 0.000 1.122 96 S HN 0.662 nan 8.310 nan 0.000 0.468 97 V N 1.848 121.772 119.914 0.017 0.000 2.577 97 V HA 0.547 4.667 4.120 0.001 0.000 0.303 97 V C -0.723 175.365 176.094 -0.009 0.000 1.042 97 V CA -0.645 61.643 62.300 -0.021 0.000 0.872 97 V CB 1.743 33.545 31.823 -0.034 0.000 0.998 97 V HN 0.860 nan 8.190 nan 0.000 0.423 98 V N 6.090 125.986 119.914 -0.029 0.000 2.394 98 V HA 0.483 4.604 4.120 0.001 0.000 0.282 98 V C -0.194 175.891 176.094 -0.014 0.000 1.031 98 V CA -0.458 61.838 62.300 -0.008 0.000 0.881 98 V CB 1.551 33.363 31.823 -0.019 0.000 0.982 98 V HN 0.513 nan 8.190 nan 0.000 0.451 99 L N 3.876 125.097 121.223 -0.003 0.000 2.330 99 L HA 0.694 5.035 4.340 0.001 0.000 0.271 99 L C 0.176 177.046 176.870 0.000 0.000 1.013 99 L CA -0.158 54.676 54.840 -0.008 0.000 0.816 99 L CB 2.219 44.270 42.059 -0.013 0.000 1.287 99 L HN 0.594 nan 8.230 nan 0.000 0.435 100 T N 2.293 116.847 114.554 0.001 0.000 2.908 100 T HA 0.735 5.086 4.350 0.001 0.000 0.290 100 T C -1.103 173.599 174.700 0.005 0.000 1.034 100 T CA -0.462 61.641 62.100 0.004 0.000 1.010 100 T CB 2.445 71.316 68.868 0.006 0.000 1.068 100 T HN 0.364 nan 8.240 nan 0.000 0.481 101 L N 2.287 123.512 121.223 0.005 0.000 2.505 101 L HA 0.551 4.892 4.340 0.001 0.000 0.266 101 L C -1.548 175.327 176.870 0.009 0.000 0.954 101 L CA -0.177 54.666 54.840 0.005 0.000 0.852 101 L CB 2.031 44.088 42.059 -0.004 0.000 1.282 101 L HN 0.632 nan 8.230 nan 0.000 0.403 102 Q N 3.417 123.227 119.800 0.016 0.000 2.331 102 Q HA 0.943 5.284 4.340 0.001 0.000 0.272 102 Q C -1.453 174.569 176.000 0.038 0.000 1.062 102 Q CA -0.665 55.154 55.803 0.027 0.000 0.806 102 Q CB 2.604 31.358 28.738 0.025 0.000 1.312 102 Q HN 0.822 nan 8.270 nan 0.000 0.431 103 A N 1.762 124.615 122.820 0.056 0.000 2.589 103 A HA 0.765 5.086 4.320 0.001 0.000 0.296 103 A C -2.198 175.474 177.584 0.145 0.000 1.062 103 A CA -0.476 51.607 52.037 0.076 0.000 0.686 103 A CB 1.131 20.142 19.000 0.020 0.000 1.282 103 A HN 0.577 nan 8.150 nan 0.000 0.404 104 F N 1.179 121.116 119.950 -0.021 0.000 2.561 104 F HA 0.698 5.226 4.527 0.000 0.000 0.321 104 F C 0.679 176.466 175.800 -0.021 0.000 1.065 104 F CA -0.325 57.663 58.000 -0.020 0.000 0.934 104 F CB 1.961 40.954 39.000 -0.013 0.000 1.215 104 F HN 0.829 nan 8.300 nan 0.000 0.471 105 G N 3.222 111.574 108.800 -0.747 0.000 2.356 105 G HA2 0.277 4.238 3.960 0.001 0.000 0.273 105 G HA3 0.277 4.238 3.960 0.001 0.000 0.273 105 G C -0.002 174.624 174.900 -0.457 0.000 1.213 105 G CA -0.034 44.751 45.100 -0.525 0.000 0.955 105 G HN 0.768 nan 8.290 nan 0.000 0.454 106 E N 1.428 121.541 120.200 -0.144 0.000 2.134 106 E HA 0.068 4.419 4.350 0.001 0.000 0.194 106 E C 2.057 178.643 176.600 -0.023 0.000 0.937 106 E CA 0.655 57.051 56.400 -0.006 0.000 0.874 106 E CB 0.205 29.942 29.700 0.062 0.000 0.853 106 E HN 0.551 nan 8.360 nan 0.000 0.471 107 S N 0.266 115.947 115.700 -0.032 0.000 2.661 107 S HA 0.185 4.656 4.470 0.001 0.000 0.265 107 S C 1.008 175.585 174.600 -0.039 0.000 1.225 107 S CA -0.662 57.525 58.200 -0.023 0.000 0.986 107 S CB 0.803 63.995 63.200 -0.013 0.000 1.008 107 S HN 0.017 nan 8.310 nan 0.000 0.565 108 E N 1.419 121.604 120.200 -0.025 0.000 2.028 108 E HA -0.034 4.317 4.350 0.001 0.000 0.191 108 E C 1.153 177.734 176.600 -0.032 0.000 0.988 108 E CA 1.224 57.608 56.400 -0.027 0.000 0.799 108 E CB -1.075 28.616 29.700 -0.016 0.000 0.755 108 E HN 0.823 nan 8.360 nan 0.000 0.447 109 S N 1.019 116.705 115.700 -0.024 0.000 2.566 109 S HA 0.054 4.524 4.470 0.001 0.000 0.280 109 S C 0.408 174.987 174.600 -0.037 0.000 1.343 109 S CA -0.389 57.797 58.200 -0.024 0.000 1.036 109 S CB 0.407 63.600 63.200 -0.012 0.000 0.866 109 S HN -0.020 nan 8.310 nan 0.000 0.526 110 T N 3.038 117.569 114.554 -0.037 0.000 2.933 110 T HA 0.139 4.490 4.350 0.001 0.000 0.306 110 T C 0.266 174.934 174.700 -0.054 0.000 1.045 110 T CA 0.394 62.463 62.100 -0.052 0.000 1.143 110 T CB -0.068 68.772 68.868 -0.047 0.000 1.003 110 T HN 0.718 nan 8.240 nan 0.000 0.540 111 T N 5.574 120.081 114.554 -0.079 0.000 2.749 111 T HA 0.276 4.626 4.350 0.001 0.000 0.287 111 T C 0.446 175.071 174.700 -0.125 0.000 0.970 111 T CA -0.609 61.442 62.100 -0.082 0.000 0.980 111 T CB 0.333 69.146 68.868 -0.092 0.000 0.924 111 T HN 0.499 nan 8.240 nan 0.000 0.456 112 N N 1.434 120.043 118.700 -0.152 0.000 2.509 112 N HA 0.505 5.246 4.740 0.001 0.000 0.287 112 N C -0.970 174.251 175.510 -0.481 0.000 1.121 112 N CA -0.697 52.140 53.050 -0.356 0.000 0.977 112 N CB 1.340 39.559 38.487 -0.446 0.000 1.167 112 N HN 0.237 nan 8.380 nan 0.000 0.476 113 V N 2.926 122.490 119.914 -0.584 0.000 2.376 113 V HA 0.319 4.439 4.120 0.001 0.000 0.287 113 V C -1.105 174.707 176.094 -0.469 0.000 1.015 113 V CA -0.642 61.417 62.300 -0.401 0.000 0.834 113 V CB -0.146 31.550 31.823 -0.212 0.000 1.001 113 V HN 0.567 nan 8.190 nan 0.000 0.428 114 Y N 1.746 122.033 120.300 -0.022 0.000 2.487 114 Y HA 0.310 4.861 4.550 0.002 0.000 0.337 114 Y C 1.789 177.678 175.900 -0.019 0.000 1.076 114 Y CA -0.183 57.904 58.100 -0.022 0.000 1.115 114 Y CB 1.979 40.430 38.460 -0.014 0.000 1.235 114 Y HN 0.638 nan 8.280 nan 0.000 0.468 115 S N 1.151 116.939 115.700 0.147 0.000 2.407 115 S HA -0.345 4.126 4.470 0.001 0.000 0.235 115 S C 1.710 176.358 174.600 0.080 0.000 1.036 115 S CA 1.931 60.178 58.200 0.078 0.000 1.013 115 S CB -0.523 62.708 63.200 0.051 0.000 0.820 115 S HN 0.832 nan 8.310 nan 0.000 0.476 116 K N 1.181 121.643 120.400 0.103 0.000 2.211 116 K HA -0.133 4.188 4.320 0.001 0.000 0.204 116 K C 1.013 177.659 176.600 0.077 0.000 1.047 116 K CA 1.887 58.218 56.287 0.072 0.000 0.935 116 K CB -0.573 31.950 32.500 0.040 0.000 0.728 116 K HN 0.307 nan 8.250 nan 0.000 0.452 117 D N 0.781 121.239 120.400 0.096 0.000 2.348 117 D HA 0.032 4.672 4.640 0.001 0.000 0.216 117 D C 0.006 176.332 176.300 0.042 0.000 0.970 117 D CA 0.499 54.540 54.000 0.068 0.000 0.889 117 D CB -0.052 40.785 40.800 0.062 0.000 0.912 117 D HN 0.178 nan 8.370 nan 0.000 0.524 118 L N 0.715 121.961 121.223 0.037 0.000 2.416 118 L HA 0.137 4.478 4.340 0.001 0.000 0.272 118 L C -0.094 176.791 176.870 0.025 0.000 1.161 118 L CA -0.167 54.686 54.840 0.022 0.000 0.845 118 L CB 0.976 43.043 42.059 0.013 0.000 1.119 118 L HN -0.222 nan 8.230 nan 0.000 0.464 119 V N 4.865 124.789 119.914 0.016 0.000 2.409 119 V HA 0.321 4.442 4.120 0.001 0.000 0.291 119 V C 0.366 176.461 176.094 0.002 0.000 1.020 119 V CA -0.756 61.555 62.300 0.017 0.000 0.848 119 V CB 1.606 33.439 31.823 0.017 0.000 0.990 119 V HN 0.432 nan 8.190 nan 0.000 0.430 120 I N 4.604 125.171 120.570 -0.005 0.000 2.648 120 I HA 0.146 4.316 4.170 0.001 0.000 0.284 120 I C 0.831 176.937 176.117 -0.018 0.000 1.153 120 I CA 0.501 61.783 61.300 -0.031 0.000 1.426 120 I CB 0.574 38.535 38.000 -0.064 0.000 1.381 120 I HN 0.338 nan 8.210 nan 0.000 0.571 121 V N 3.336 123.236 119.914 -0.024 0.000 3.480 121 V HA 0.014 4.135 4.120 0.001 0.000 0.263 121 V C 1.139 177.216 176.094 -0.028 0.000 1.442 121 V CA 0.357 62.646 62.300 -0.018 0.000 1.053 121 V CB 0.938 32.754 31.823 -0.012 0.000 0.846 121 V HN 0.891 nan 8.190 nan 0.000 0.440 122 S N 1.507 117.182 115.700 -0.041 0.000 2.573 122 S HA 0.062 4.533 4.470 0.001 0.000 0.277 122 S C 0.249 174.825 174.600 -0.040 0.000 1.346 122 S CA -0.051 58.117 58.200 -0.052 0.000 1.034 122 S CB 0.213 63.374 63.200 -0.064 0.000 0.879 122 S HN 0.548 nan 8.310 nan 0.000 0.528 123 N N 2.993 121.670 118.700 -0.038 0.000 2.452 123 N HA 0.040 4.781 4.740 0.001 0.000 0.266 123 N C 0.720 176.213 175.510 -0.027 0.000 1.209 123 N CA 0.393 53.427 53.050 -0.026 0.000 0.929 123 N CB 0.083 38.556 38.487 -0.023 0.000 1.063 123 N HN 0.641 nan 8.380 nan 0.000 0.472 124 L N 3.474 124.686 121.223 -0.019 0.000 2.492 124 L HA 0.147 4.488 4.340 0.001 0.000 0.223 124 L C 0.891 177.757 176.870 -0.008 0.000 1.132 124 L CA 0.076 54.905 54.840 -0.018 0.000 0.850 124 L CB -0.265 41.790 42.059 -0.007 0.000 0.966 124 L HN 0.759 nan 8.230 nan 0.000 0.454 125 M N 0.518 120.115 119.600 -0.005 0.000 2.333 125 M HA -0.222 4.259 4.480 0.001 0.000 0.199 125 M C 0.786 177.089 176.300 0.005 0.000 0.376 125 M CA 0.857 56.155 55.300 -0.002 0.000 0.440 125 M CB -1.953 30.644 32.600 -0.006 0.000 1.506 125 M HN 0.439 nan 8.290 nan 0.000 0.889 126 G N 1.730 110.537 108.800 0.012 0.000 2.363 126 G HA2 -0.256 3.705 3.960 0.001 0.000 0.286 126 G HA3 -0.256 3.705 3.960 0.001 0.000 0.286 126 G C -0.065 174.848 174.900 0.022 0.000 0.975 126 G CA 0.759 45.870 45.100 0.020 0.000 1.309 126 G HN 0.907 nan 8.290 nan 0.000 0.491 127 R N -1.337 119.182 120.500 0.031 0.000 2.734 127 R HA 0.527 4.867 4.340 0.001 0.000 0.271 127 R C -0.903 175.432 176.300 0.058 0.000 1.021 127 R CA -1.270 54.849 56.100 0.032 0.000 0.893 127 R CB 0.703 31.010 30.300 0.013 0.000 1.244 127 R HN 0.030 nan 8.270 nan 0.000 0.464 128 N N 0.934 119.670 118.700 0.059 0.000 2.663 128 N HA 0.306 5.047 4.740 0.001 0.000 0.250 128 N C -1.466 174.097 175.510 0.089 0.000 1.129 128 N CA -0.206 52.904 53.050 0.100 0.000 0.995 128 N CB -0.033 38.498 38.487 0.074 0.000 1.324 128 N HN 0.480 nan 8.380 nan 0.000 0.512 129 I N -0.122 120.489 120.570 0.068 0.000 2.827 129 I HA 0.431 4.602 4.170 0.001 0.000 0.298 129 I C -0.064 175.961 176.117 -0.155 0.000 1.235 129 I CA -0.538 60.754 61.300 -0.014 0.000 1.021 129 I CB 1.856 39.840 38.000 -0.027 0.000 1.259 129 I HN 0.470 nan 8.210 nan 0.000 0.427 130 G N 5.797 114.527 108.800 -0.117 0.000 2.274 130 G HA2 -0.205 3.756 3.960 0.001 0.000 0.251 130 G HA3 -0.205 3.756 3.960 0.001 0.000 0.251 130 G C -0.429 174.253 174.900 -0.362 0.000 0.836 130 G CA 0.117 45.110 45.100 -0.179 0.000 1.246 130 G HN 0.752 nan 8.290 nan 0.000 0.355 131 H N 1.786 120.861 119.070 0.009 0.000 2.699 131 H HA 0.200 4.757 4.556 0.001 0.000 0.256 131 H C -2.396 172.935 175.328 0.005 0.000 1.376 131 H CA -1.464 54.587 56.048 0.006 0.000 1.549 131 H CB 1.548 31.313 29.762 0.005 0.000 1.686 131 H HN 0.301 nan 8.280 nan 0.000 0.550 132 P HA -0.142 nan 4.420 nan 0.000 0.252 132 P C 0.586 177.922 177.300 0.060 0.000 1.136 132 P CA 0.453 63.585 63.100 0.054 0.000 0.778 132 P CB 0.235 31.960 31.700 0.041 0.000 0.722 133 I N 5.515 126.115 120.570 0.049 0.000 2.752 133 I HA -0.036 4.135 4.170 0.001 0.000 0.286 133 I C 1.045 177.176 176.117 0.024 0.000 1.180 133 I CA 0.580 61.904 61.300 0.039 0.000 1.404 133 I CB -0.484 37.536 38.000 0.034 0.000 1.389 133 I HN 0.238 nan 8.210 nan 0.000 0.549 134 I N 7.638 128.217 120.570 0.014 0.000 2.359 134 I HA 0.203 4.374 4.170 0.001 0.000 0.284 134 I C 0.818 176.931 176.117 -0.007 0.000 1.018 134 I CA -0.227 61.072 61.300 -0.001 0.000 1.173 134 I CB 1.168 39.160 38.000 -0.012 0.000 1.326 134 I HN 0.592 nan 8.210 nan 0.000 0.462 135 Q N 1.979 121.777 119.800 -0.005 0.000 2.319 135 Q HA 0.033 4.374 4.340 0.001 0.000 0.202 135 Q C 0.186 176.178 176.000 -0.014 0.000 0.896 135 Q CA -0.117 55.683 55.803 -0.006 0.000 0.942 135 Q CB 0.375 29.115 28.738 0.003 0.000 1.083 135 Q HN 0.629 nan 8.270 nan 0.000 0.510 136 D N 0.613 120.998 120.400 -0.025 0.000 2.449 136 D HA -0.096 4.544 4.640 0.001 0.000 0.236 136 D C 0.961 177.236 176.300 -0.042 0.000 1.149 136 D CA 0.487 54.463 54.000 -0.040 0.000 0.878 136 D CB 0.840 41.598 40.800 -0.069 0.000 1.198 136 D HN -0.137 nan 8.370 nan 0.000 0.446 137 K N 1.672 122.048 120.400 -0.040 0.000 2.228 137 K HA -0.090 4.231 4.320 0.001 0.000 0.202 137 K C 0.327 176.899 176.600 -0.048 0.000 1.051 137 K CA 0.899 57.165 56.287 -0.036 0.000 0.960 137 K CB 0.211 32.695 32.500 -0.026 0.000 0.743 137 K HN 0.474 nan 8.250 nan 0.000 0.458 138 E N -1.005 119.153 120.200 -0.070 0.000 2.499 138 E HA 0.173 4.523 4.350 0.001 0.000 0.199 138 E C 0.521 177.054 176.600 -0.112 0.000 1.016 138 E CA 0.387 56.736 56.400 -0.084 0.000 0.933 138 E CB 0.940 30.585 29.700 -0.092 0.000 1.050 138 E HN 0.451 nan 8.360 nan 0.000 0.462 139 G N 1.503 110.242 108.800 -0.102 0.000 2.253 139 G HA2 -0.303 3.658 3.960 0.001 0.000 0.251 139 G HA3 -0.303 3.658 3.960 0.001 0.000 0.251 139 G C -0.068 174.756 174.900 -0.127 0.000 0.998 139 G CA 0.102 45.145 45.100 -0.095 0.000 0.621 139 G HN 0.408 nan 8.290 nan 0.000 0.524 140 N N 0.936 119.499 118.700 -0.229 0.000 2.446 140 N HA 0.547 5.288 4.740 0.001 0.000 0.265 140 N C 0.052 175.413 175.510 -0.249 0.000 0.975 140 N CA 0.042 52.906 53.050 -0.311 0.000 0.928 140 N CB 2.198 40.231 38.487 -0.756 0.000 1.160 140 N HN 0.468 nan 8.380 nan 0.000 0.495 141 G N 0.668 109.423 108.800 -0.075 0.000 2.388 141 G HA2 0.468 4.429 3.960 0.001 0.000 0.330 141 G HA3 0.468 4.429 3.960 0.001 0.000 0.330 141 G C 0.084 175.026 174.900 0.071 0.000 1.142 141 G CA -0.680 44.412 45.100 -0.014 0.000 0.908 141 G HN 0.470 nan 8.290 nan 0.000 0.473 142 V N 1.487 121.454 119.914 0.089 0.000 4.190 142 V HA -0.199 3.922 4.120 0.001 0.000 0.437 142 V C 0.158 176.349 176.094 0.161 0.000 0.680 142 V CA 0.198 62.558 62.300 0.100 0.000 1.799 142 V CB -1.320 30.528 31.823 0.041 0.000 2.188 142 V HN 1.169 nan 8.190 nan 0.000 0.488 143 L N 6.377 127.709 121.223 0.181 0.000 2.485 143 L HA 0.296 4.636 4.340 0.001 0.000 0.279 143 L C 1.158 177.991 176.870 -0.061 0.000 1.124 143 L CA 0.375 55.248 54.840 0.055 0.000 0.888 143 L CB 0.333 42.430 42.059 0.063 0.000 1.217 143 L HN 0.470 nan 8.230 nan 0.000 0.464 144 I N 3.879 124.383 120.570 -0.110 0.000 2.233 144 I HA -0.063 4.108 4.170 0.001 0.000 0.243 144 I C 1.049 177.058 176.117 -0.180 0.000 1.093 144 I CA 1.099 62.322 61.300 -0.128 0.000 1.380 144 I CB -0.962 36.968 38.000 -0.118 0.000 1.067 144 I HN 0.856 nan 8.210 nan 0.000 0.413 145 C N 0.001 119.180 119.300 -0.202 0.000 3.253 145 C HA 0.486 4.947 4.460 0.001 0.000 0.342 145 C C -1.418 173.452 174.990 -0.200 0.000 1.306 145 C CA -1.042 57.855 59.018 -0.202 0.000 1.207 145 C CB 1.287 28.906 27.740 -0.201 0.000 1.479 145 C HN 0.302 nan 8.230 nan 0.000 0.469 146 K N 1.615 121.917 120.400 -0.163 0.000 2.318 146 K HA 0.874 5.194 4.320 0.001 0.000 0.249 146 K C -1.268 175.258 176.600 -0.125 0.000 0.942 146 K CA -0.436 55.763 56.287 -0.147 0.000 0.808 146 K CB 1.820 34.250 32.500 -0.117 0.000 1.189 146 K HN 0.647 nan 8.250 nan 0.000 0.428 147 L N 1.857 123.005 121.223 -0.125 0.000 2.370 147 L HA 0.526 4.867 4.340 0.001 0.000 0.266 147 L C 0.790 177.586 176.870 -0.124 0.000 1.002 147 L CA -0.896 53.868 54.840 -0.126 0.000 0.818 147 L CB 1.954 43.926 42.059 -0.144 0.000 1.325 147 L HN 0.628 nan 8.230 nan 0.000 0.418 148 R N 0.894 121.317 120.500 -0.129 0.000 1.371 148 R HA 0.186 4.526 4.340 0.001 0.000 0.100 148 R C 1.153 177.359 176.300 -0.155 0.000 1.357 148 R CA 0.106 56.136 56.100 -0.117 0.000 1.953 148 R CB 0.265 30.508 30.300 -0.095 0.000 0.918 148 R HN 0.494 nan 8.270 nan 0.000 0.642 149 K N -1.241 119.057 120.400 -0.170 0.000 2.362 149 K HA 0.142 4.463 4.320 0.001 0.000 0.203 149 K C 1.174 177.580 176.600 -0.323 0.000 1.198 149 K CA 0.963 57.137 56.287 -0.189 0.000 0.908 149 K CB 0.853 33.287 32.500 -0.111 0.000 1.236 149 K HN 0.530 nan 8.250 nan 0.000 0.487 150 G N 2.169 110.794 108.800 -0.292 0.000 3.774 150 G HA2 0.136 4.096 3.960 0.001 0.000 0.287 150 G HA3 0.136 4.096 3.960 0.001 0.000 0.287 150 G C -0.102 174.563 174.900 -0.391 0.000 1.030 150 G CA -0.260 44.617 45.100 -0.372 0.000 0.824 150 G HN 0.137 nan 8.290 nan 0.000 0.518 151 Q N 0.274 119.836 119.800 -0.397 0.000 2.227 151 Q HA 0.539 4.880 4.340 0.001 0.000 0.245 151 Q C -0.897 174.996 176.000 -0.179 0.000 0.926 151 Q CA -0.172 55.509 55.803 -0.202 0.000 0.895 151 Q CB 2.014 30.668 28.738 -0.140 0.000 1.230 151 Q HN 0.275 nan 8.270 nan 0.000 0.450 152 E N 1.251 121.464 120.200 0.022 0.000 2.383 152 E HA 0.513 4.863 4.350 0.001 0.000 0.275 152 E C -2.030 174.612 176.600 0.070 0.000 0.918 152 E CA -0.817 55.667 56.400 0.141 0.000 0.764 152 E CB 1.935 31.843 29.700 0.347 0.000 1.252 152 E HN 0.327 nan 8.360 nan 0.000 0.449 153 L N 3.368 124.628 121.223 0.062 0.000 2.476 153 L HA 0.497 4.838 4.340 0.001 0.000 0.269 153 L C -1.690 175.198 176.870 0.030 0.000 0.965 153 L CA -0.253 54.602 54.840 0.024 0.000 0.845 153 L CB 1.500 43.552 42.059 -0.011 0.000 1.259 153 L HN 0.456 nan 8.230 nan 0.000 0.403 154 K N 5.652 126.065 120.400 0.023 0.000 2.613 154 K HA 0.740 5.061 4.320 0.001 0.000 0.248 154 K C -1.898 174.708 176.600 0.010 0.000 0.959 154 K CA -0.558 55.740 56.287 0.018 0.000 0.855 154 K CB 1.083 33.594 32.500 0.019 0.000 1.143 154 K HN 0.581 nan 8.250 nan 0.000 0.437 155 L N -0.190 121.036 121.223 0.006 0.000 2.510 155 L HA 0.732 5.072 4.340 0.001 0.000 0.252 155 L C -1.152 175.722 176.870 0.006 0.000 1.091 155 L CA -0.705 54.137 54.840 0.005 0.000 0.888 155 L CB 1.928 43.986 42.059 -0.001 0.000 1.507 155 L HN 0.373 nan 8.230 nan 0.000 0.407 156 T N -0.807 113.753 114.554 0.009 0.000 3.011 156 T HA 0.644 4.995 4.350 0.001 0.000 0.303 156 T C -0.880 173.831 174.700 0.018 0.000 0.997 156 T CA -0.399 61.711 62.100 0.016 0.000 1.007 156 T CB 0.994 69.877 68.868 0.026 0.000 1.017 156 T HN 0.804 nan 8.240 nan 0.000 0.443 157 C N 2.234 121.544 119.300 0.017 0.000 2.470 157 C HA 0.893 5.353 4.460 0.001 0.000 0.341 157 C C -0.024 174.991 174.990 0.042 0.000 1.190 157 C CA -0.756 58.271 59.018 0.016 0.000 1.904 157 C CB 1.282 29.019 27.740 -0.006 0.000 2.354 157 C HN 0.748 nan 8.230 nan 0.000 0.509 158 V N 1.928 121.875 119.914 0.055 0.000 2.419 158 V HA 0.618 4.739 4.120 0.001 0.000 0.287 158 V C 0.223 176.370 176.094 0.087 0.000 1.017 158 V CA -0.245 62.118 62.300 0.105 0.000 0.844 158 V CB 1.021 32.951 31.823 0.179 0.000 1.011 158 V HN 1.090 nan 8.190 nan 0.000 0.429 159 A N 5.350 128.214 122.820 0.072 0.000 2.328 159 A HA 0.803 5.124 4.320 0.001 0.000 0.284 159 A C -0.024 177.646 177.584 0.143 0.000 1.160 159 A CA -0.351 51.735 52.037 0.082 0.000 0.818 159 A CB 0.642 19.666 19.000 0.040 0.000 1.087 159 A HN 0.801 nan 8.150 nan 0.000 0.504 160 K N 1.087 121.633 120.400 0.243 0.000 2.395 160 K HA 0.412 4.733 4.320 0.001 0.000 0.245 160 K C -0.633 176.164 176.600 0.328 0.000 1.017 160 K CA -0.934 55.507 56.287 0.257 0.000 0.852 160 K CB 2.206 34.865 32.500 0.265 0.000 1.311 160 K HN 0.667 nan 8.250 nan 0.000 0.452 161 K N 0.648 121.130 120.400 0.138 0.000 2.322 161 K HA 0.347 4.668 4.320 0.001 0.000 0.283 161 K C -0.468 176.049 176.600 -0.138 0.000 1.042 161 K CA -0.078 56.219 56.287 0.017 0.000 0.958 161 K CB 0.771 33.131 32.500 -0.233 0.000 0.984 161 K HN 0.789 nan 8.250 nan 0.000 0.473 162 G N 2.943 111.409 108.800 -0.558 0.000 2.645 162 G HA2 0.557 4.518 3.960 0.001 0.000 0.292 162 G HA3 0.557 4.518 3.960 0.001 0.000 0.292 162 G C -1.361 173.082 174.900 -0.762 0.000 1.415 162 G CA -0.963 43.296 45.100 -1.402 0.000 0.785 162 G HN 0.656 nan 8.290 nan 0.000 0.483 163 I N -2.485 117.762 120.570 -0.539 0.000 2.730 163 I HA 0.718 4.889 4.170 0.001 0.000 0.298 163 I C 1.260 177.445 176.117 0.113 0.000 1.089 163 I CA -0.847 60.401 61.300 -0.087 0.000 1.041 163 I CB 2.023 39.975 38.000 -0.080 0.000 1.235 163 I HN 0.732 nan 8.210 nan 0.000 0.423 164 A N 4.320 127.257 122.820 0.194 0.000 1.929 164 A HA -0.251 4.070 4.320 0.001 0.000 0.221 164 A C 2.116 179.786 177.584 0.143 0.000 1.211 164 A CA 2.321 54.480 52.037 0.203 0.000 0.657 164 A CB -0.833 18.246 19.000 0.132 0.000 0.827 164 A HN 0.896 nan 8.150 nan 0.000 0.462 165 K N -1.110 119.332 120.400 0.069 0.000 2.189 165 K HA -0.225 4.096 4.320 0.001 0.000 0.207 165 K C 2.087 178.720 176.600 0.055 0.000 1.046 165 K CA 1.613 57.921 56.287 0.035 0.000 0.928 165 K CB -0.123 32.372 32.500 -0.008 0.000 0.720 165 K HN 0.558 nan 8.250 nan 0.000 0.458 166 E N -0.155 120.097 120.200 0.087 0.000 2.008 166 E HA -0.063 4.288 4.350 0.001 0.000 0.191 166 E C 0.191 176.989 176.600 0.330 0.000 0.986 166 E CA 1.172 57.664 56.400 0.154 0.000 0.807 166 E CB 0.167 29.899 29.700 0.055 0.000 0.766 166 E HN 0.283 nan 8.360 nan 0.000 0.450 167 H N -2.629 116.687 119.070 0.409 0.000 2.974 167 H HA 0.424 4.981 4.556 0.001 0.000 0.366 167 H C 0.002 175.481 175.328 0.251 0.000 1.155 167 H CA 0.298 56.526 56.048 0.300 0.000 1.186 167 H CB 1.825 31.742 29.762 0.257 0.000 1.799 167 H HN 0.008 nan 8.280 nan 0.000 0.541 168 A N 3.853 126.711 122.820 0.062 0.000 2.172 168 A HA -0.120 4.201 4.320 0.001 0.000 0.216 168 A C 2.024 179.748 177.584 0.234 0.000 1.154 168 A CA 1.319 53.433 52.037 0.129 0.000 0.701 168 A CB -0.594 18.405 19.000 -0.001 0.000 0.789 168 A HN 0.794 nan 8.150 nan 0.000 0.465 169 K N -1.660 118.990 120.400 0.416 0.000 2.209 169 K HA -0.168 4.153 4.320 0.001 0.000 0.204 169 K C 1.229 177.823 176.600 -0.009 0.000 1.048 169 K CA 1.224 57.545 56.287 0.056 0.000 0.940 169 K CB -0.210 32.105 32.500 -0.308 0.000 0.729 169 K HN 0.567 nan 8.250 nan 0.000 0.451 170 W N 2.352 123.726 121.300 0.123 0.000 3.345 170 W HA 0.274 4.935 4.660 0.001 0.000 0.282 170 W C 0.197 176.756 176.519 0.066 0.000 1.302 170 W CA 0.088 57.481 57.345 0.080 0.000 1.724 170 W CB -0.088 29.424 29.460 0.088 0.000 1.104 170 W HN 0.144 nan 8.180 nan 0.000 0.694 171 G N 1.979 110.922 108.800 0.239 0.000 2.339 171 G HA2 0.274 4.234 3.960 0.001 0.000 0.287 171 G HA3 0.274 4.234 3.960 0.001 0.000 0.287 171 G C -1.789 173.179 174.900 0.115 0.000 1.163 171 G CA -0.702 44.493 45.100 0.159 0.000 0.872 171 G HN -0.145 nan 8.290 nan 0.000 0.464 172 P HA 0.193 nan 4.420 nan 0.000 0.258 172 P C 1.150 178.491 177.300 0.068 0.000 1.416 172 P CA 0.141 63.290 63.100 0.081 0.000 0.927 172 P CB 1.004 32.751 31.700 0.079 0.000 1.444 173 A N 0.914 123.774 122.820 0.068 0.000 1.835 173 A HA 0.392 4.712 4.320 0.001 0.000 0.213 173 A C 1.439 179.057 177.584 0.058 0.000 1.210 173 A CA 1.509 53.583 52.037 0.062 0.000 0.605 173 A CB -1.251 17.784 19.000 0.058 0.000 0.860 173 A HN 0.366 nan 8.150 nan 0.000 0.447 174 A N -1.603 121.248 122.820 0.052 0.000 5.700 174 A HA 0.165 4.486 4.320 0.001 0.000 0.288 174 A C 0.792 178.403 177.584 0.045 0.000 2.009 174 A CA 1.249 53.313 52.037 0.046 0.000 0.716 174 A CB -1.789 17.239 19.000 0.046 0.000 1.208 174 A HN 2.350 nan 8.150 nan 0.000 0.371 175 A N -0.747 122.100 122.820 0.045 0.000 2.324 175 A HA 0.719 5.039 4.320 0.001 0.000 0.330 175 A C -0.212 177.405 177.584 0.055 0.000 1.165 175 A CA 0.030 52.093 52.037 0.044 0.000 0.813 175 A CB 0.539 19.562 19.000 0.039 0.000 1.197 175 A HN 1.187 nan 8.150 nan 0.000 0.484 176 I N 2.555 123.160 120.570 0.058 0.000 2.390 176 I HA 0.197 4.368 4.170 0.001 0.000 0.283 176 I C -0.179 175.996 176.117 0.097 0.000 1.016 176 I CA -0.205 61.141 61.300 0.077 0.000 1.151 176 I CB 1.387 39.433 38.000 0.076 0.000 1.293 176 I HN 0.730 nan 8.210 nan 0.000 0.458 177 E N 6.093 126.345 120.200 0.086 0.000 2.354 177 E HA 0.373 4.724 4.350 0.001 0.000 0.269 177 E C -1.143 175.562 176.600 0.175 0.000 1.036 177 E CA -0.223 56.237 56.400 0.100 0.000 0.876 177 E CB 1.738 31.464 29.700 0.043 0.000 1.009 177 E HN 0.386 nan 8.360 nan 0.000 0.416 178 F N 1.856 121.815 119.950 0.016 0.000 2.689 178 F HA 0.237 4.765 4.527 0.001 0.000 0.332 178 F C -1.310 174.552 175.800 0.102 0.000 1.209 178 F CA -0.362 57.675 58.000 0.063 0.000 1.028 178 F CB 1.544 40.586 39.000 0.071 0.000 1.291 178 F HN 0.476 nan 8.300 nan 0.000 0.500 179 E N 6.219 126.260 120.200 -0.266 0.000 2.321 179 E HA 0.352 4.703 4.350 0.001 0.000 0.281 179 E C -2.098 174.447 176.600 -0.092 0.000 0.910 179 E CA -0.702 55.600 56.400 -0.163 0.000 0.770 179 E CB 1.875 31.496 29.700 -0.130 0.000 1.225 179 E HN 0.611 nan 8.360 nan 0.000 0.417 180 Y N 1.581 121.768 120.300 -0.188 0.000 2.499 180 Y HA 0.586 5.137 4.550 0.001 0.000 0.347 180 Y C -0.413 175.417 175.900 -0.118 0.000 0.987 180 Y CA -1.100 56.870 58.100 -0.217 0.000 1.044 180 Y CB 1.385 39.562 38.460 -0.472 0.000 1.245 180 Y HN 0.571 nan 8.280 nan 0.000 0.461 181 D N 3.102 123.559 120.400 0.094 0.000 3.133 181 D HA -0.133 4.508 4.640 0.001 0.000 0.239 181 D C -1.894 174.389 176.300 -0.029 0.000 1.136 181 D CA 0.569 54.634 54.000 0.108 0.000 0.898 181 D CB -0.011 40.933 40.800 0.240 0.000 0.959 181 D HN 0.553 nan 8.370 nan 0.000 0.415 182 P HA -0.095 nan 4.420 nan 0.000 0.222 182 P C 1.007 178.149 177.300 -0.264 0.000 1.147 182 P CA 1.143 64.059 63.100 -0.307 0.000 0.790 182 P CB -0.138 31.236 31.700 -0.543 0.000 0.780 183 W N -1.104 120.190 121.300 -0.010 0.000 3.132 183 W HA 0.300 4.961 4.660 0.001 0.000 0.364 183 W C 0.544 177.095 176.519 0.054 0.000 1.129 183 W CA -0.350 57.008 57.345 0.022 0.000 1.815 183 W CB -0.877 28.596 29.460 0.021 0.000 1.099 183 W HN -0.083 nan 8.180 nan 0.000 0.605 184 N N 1.079 119.920 118.700 0.234 0.000 2.735 184 N HA -0.260 4.480 4.740 0.001 0.000 0.248 184 N C 0.733 176.349 175.510 0.177 0.000 1.083 184 N CA 1.136 54.279 53.050 0.156 0.000 0.703 184 N CB -0.991 37.554 38.487 0.096 0.000 1.005 184 N HN 0.239 nan 8.380 nan 0.000 0.550 185 K N -0.685 119.845 120.400 0.217 0.000 2.360 185 K HA -0.057 4.264 4.320 0.001 0.000 0.201 185 K C 1.221 177.968 176.600 0.246 0.000 1.046 185 K CA 1.006 57.410 56.287 0.195 0.000 0.945 185 K CB 0.089 32.678 32.500 0.149 0.000 0.750 185 K HN 0.200 nan 8.250 nan 0.000 0.464 186 L N 0.617 121.974 121.223 0.224 0.000 2.567 186 L HA 0.072 4.412 4.340 0.001 0.000 0.225 186 L C 0.124 177.019 176.870 0.042 0.000 1.119 186 L CA 0.657 55.611 54.840 0.190 0.000 0.871 186 L CB -0.097 42.099 42.059 0.228 0.000 1.036 186 L HN 0.026 nan 8.230 nan 0.000 0.459 187 K N -0.076 120.326 120.400 0.003 0.000 3.077 187 K HA -0.268 4.053 4.320 0.001 0.000 0.264 187 K C 0.641 177.146 176.600 -0.157 0.000 1.008 187 K CA 0.415 56.612 56.287 -0.149 0.000 0.740 187 K CB -1.774 30.499 32.500 -0.378 0.000 1.273 187 K HN 0.427 nan 8.250 nan 0.000 0.477 188 H N -0.869 118.207 119.070 0.010 0.000 2.502 188 H HA 0.026 4.583 4.556 0.001 0.000 0.283 188 H C 1.036 176.314 175.328 -0.084 0.000 1.015 188 H CA 1.099 57.160 56.048 0.023 0.000 1.298 188 H CB 0.740 30.575 29.762 0.120 0.000 1.411 188 H HN 0.284 nan 8.280 nan 0.000 0.556 189 T N -0.251 114.245 114.554 -0.096 0.000 2.916 189 T HA 0.254 4.605 4.350 0.001 0.000 0.292 189 T C -1.340 173.142 174.700 -0.364 0.000 1.064 189 T CA -0.766 61.172 62.100 -0.269 0.000 1.011 189 T CB 2.099 70.700 68.868 -0.445 0.000 1.152 189 T HN -0.006 nan 8.240 nan 0.000 0.510 190 D N 1.659 121.852 120.400 -0.345 0.000 2.440 190 D HA 0.268 4.909 4.640 0.001 0.000 0.252 190 D C -1.047 175.146 176.300 -0.177 0.000 1.180 190 D CA -0.297 53.569 54.000 -0.222 0.000 0.894 190 D CB 0.245 40.999 40.800 -0.076 0.000 1.111 190 D HN 0.485 nan 8.370 nan 0.000 0.544 191 Y N 1.522 121.783 120.300 -0.065 0.000 2.632 191 Y HA 0.029 4.580 4.550 0.001 0.000 0.329 191 Y C 0.648 176.735 175.900 0.311 0.000 1.174 191 Y CA -0.492 57.557 58.100 -0.083 0.000 1.469 191 Y CB 0.615 38.922 38.460 -0.255 0.000 1.242 191 Y HN 0.402 nan 8.280 nan 0.000 0.540 192 W N 7.465 129.043 121.300 0.464 0.000 2.315 192 W HA 0.437 5.098 4.660 0.001 0.000 0.316 192 W C -1.269 175.620 176.519 0.618 0.000 1.211 192 W CA -0.724 56.875 57.345 0.422 0.000 1.201 192 W CB 0.453 30.121 29.460 0.347 0.000 1.184 192 W HN 0.495 nan 8.180 nan 0.000 0.544 193 Y N 1.697 121.893 120.300 -0.173 0.000 2.689 193 Y HA 0.406 4.956 4.550 0.001 0.000 0.333 193 Y C 0.121 175.687 175.900 -0.556 0.000 1.208 193 Y CA -1.187 56.848 58.100 -0.108 0.000 1.055 193 Y CB 1.048 39.577 38.460 0.115 0.000 1.304 193 Y HN 0.526 nan 8.280 nan 0.000 0.455 194 E N -0.300 119.829 120.200 -0.117 0.000 2.330 194 E HA 0.068 4.419 4.350 0.001 0.000 0.200 194 E C 0.461 177.110 176.600 0.081 0.000 0.922 194 E CA 0.453 56.756 56.400 -0.161 0.000 0.935 194 E CB 0.510 30.198 29.700 -0.020 0.000 0.917 194 E HN 0.659 nan 8.360 nan 0.000 0.491 195 Q N 0.036 120.021 119.800 0.308 0.000 2.570 195 Q HA 0.120 4.461 4.340 0.001 0.000 0.222 195 Q C -0.430 175.671 176.000 0.168 0.000 0.769 195 Q CA 0.679 56.611 55.803 0.214 0.000 0.934 195 Q CB 1.120 29.918 28.738 0.101 0.000 1.309 195 Q HN 0.099 nan 8.270 nan 0.000 0.565 196 D N -0.595 119.846 120.400 0.069 0.000 2.688 196 D HA 0.223 4.863 4.640 0.001 0.000 0.210 196 D C -0.093 176.155 176.300 -0.088 0.000 1.333 196 D CA 0.015 53.940 54.000 -0.125 0.000 0.920 196 D CB 1.180 41.952 40.800 -0.046 0.000 1.554 196 D HN -0.164 nan 8.370 nan 0.000 0.579 197 S N 2.115 117.673 115.700 -0.237 0.000 2.359 197 S HA -0.169 4.302 4.470 0.001 0.000 0.223 197 S C 2.076 176.680 174.600 0.007 0.000 1.039 197 S CA 1.616 59.780 58.200 -0.061 0.000 1.042 197 S CB -0.356 62.732 63.200 -0.187 0.000 0.915 197 S HN 0.710 nan 8.310 nan 0.000 0.439 198 A N 1.129 123.916 122.820 -0.055 0.000 1.902 198 A HA -0.122 4.198 4.320 0.001 0.000 0.217 198 A C 2.045 179.636 177.584 0.012 0.000 1.181 198 A CA 1.812 53.833 52.037 -0.026 0.000 0.623 198 A CB -0.449 18.549 19.000 -0.004 0.000 0.818 198 A HN 0.463 nan 8.150 nan 0.000 0.443 199 K N -0.570 119.838 120.400 0.013 0.000 2.167 199 K HA -0.074 4.247 4.320 0.001 0.000 0.203 199 K C 1.836 178.446 176.600 0.015 0.000 1.052 199 K CA 1.246 57.541 56.287 0.014 0.000 0.956 199 K CB -0.058 32.448 32.500 0.010 0.000 0.735 199 K HN 0.615 nan 8.250 nan 0.000 0.451 200 E N -0.927 119.297 120.200 0.041 0.000 2.158 200 E HA -0.091 4.260 4.350 0.001 0.000 0.191 200 E C -0.468 176.061 176.600 -0.119 0.000 0.982 200 E CA 0.545 56.941 56.400 -0.007 0.000 0.823 200 E CB 0.164 29.904 29.700 0.067 0.000 0.766 200 E HN 0.182 nan 8.360 nan 0.000 0.468 201 W N 1.519 122.756 121.300 -0.105 0.000 2.433 201 W HA 0.307 4.967 4.660 0.001 0.000 0.315 201 W C -2.257 174.178 176.519 -0.140 0.000 1.087 201 W CA -2.393 54.867 57.345 -0.141 0.000 1.205 201 W CB 0.596 29.873 29.460 -0.306 0.000 1.288 201 W HN -0.149 nan 8.180 nan 0.000 0.504 202 P HA 0.072 nan 4.420 nan 0.000 0.276 202 P C -0.645 176.648 177.300 -0.011 0.000 1.235 202 P CA -0.294 62.817 63.100 0.018 0.000 0.772 202 P CB 0.625 32.325 31.700 -0.001 0.000 0.871 203 Q N 1.386 121.142 119.800 -0.072 0.000 2.311 203 Q HA 0.177 4.518 4.340 0.001 0.000 0.272 203 Q C 0.627 176.522 176.000 -0.176 0.000 1.012 203 Q CA 0.004 55.702 55.803 -0.176 0.000 0.891 203 Q CB 0.452 29.067 28.738 -0.204 0.000 1.201 203 Q HN 0.565 nan 8.270 nan 0.000 0.391 204 S N 1.982 117.541 115.700 -0.235 0.000 2.585 204 S HA 0.053 4.523 4.470 0.001 0.000 0.273 204 S C 0.889 175.361 174.600 -0.214 0.000 1.339 204 S CA -0.556 57.522 58.200 -0.204 0.000 1.028 204 S CB 1.191 64.258 63.200 -0.222 0.000 0.906 204 S HN 0.751 nan 8.310 nan 0.000 0.528 205 K N 0.914 121.224 120.400 -0.149 0.000 2.362 205 K HA -0.106 4.214 4.320 0.001 0.000 0.202 205 K C 0.340 176.885 176.600 -0.092 0.000 1.045 205 K CA 1.215 57.449 56.287 -0.088 0.000 0.936 205 K CB -0.329 32.140 32.500 -0.052 0.000 0.747 205 K HN 0.616 nan 8.250 nan 0.000 0.467 206 N N -0.149 118.389 118.700 -0.271 0.000 2.313 206 N HA -0.001 4.740 4.740 0.001 0.000 0.207 206 N C 0.683 176.017 175.510 -0.294 0.000 1.141 206 N CA 0.142 52.945 53.050 -0.412 0.000 0.830 206 N CB -0.147 37.742 38.487 -0.998 0.000 1.008 206 N HN 0.165 nan 8.380 nan 0.000 0.481 207 C N 0.578 119.713 119.300 -0.276 0.000 2.467 207 C HA 0.008 4.468 4.460 0.001 0.000 0.279 207 C C 2.142 177.219 174.990 0.145 0.000 1.347 207 C CA 0.203 59.005 59.018 -0.361 0.000 1.748 207 C CB -0.477 26.826 27.740 -0.727 0.000 1.977 207 C HN 0.519 nan 8.230 nan 0.000 0.501 208 E N -0.173 120.126 120.200 0.165 0.000 2.333 208 E HA -0.193 4.157 4.350 0.001 0.000 0.198 208 E C 0.752 177.408 176.600 0.092 0.000 1.007 208 E CA 1.245 57.718 56.400 0.122 0.000 0.845 208 E CB -0.156 29.532 29.700 -0.020 0.000 0.766 208 E HN 0.773 nan 8.360 nan 0.000 0.507 209 Y N 0.285 120.661 120.300 0.127 0.000 2.485 209 Y HA 0.348 4.899 4.550 0.001 0.000 0.260 209 Y C 0.314 176.360 175.900 0.243 0.000 1.173 209 Y CA -0.100 58.115 58.100 0.192 0.000 1.252 209 Y CB 0.510 39.148 38.460 0.296 0.000 1.123 209 Y HN -0.097 nan 8.280 nan 0.000 0.524 210 E N -0.356 120.104 120.200 0.434 0.000 2.367 210 E HA 0.222 4.573 4.350 0.001 0.000 0.273 210 E C -1.282 175.507 176.600 0.314 0.000 0.903 210 E CA -0.852 55.793 56.400 0.408 0.000 0.764 210 E CB 1.265 31.277 29.700 0.520 0.000 1.252 210 E HN -0.064 nan 8.360 nan 0.000 0.446 211 D N 2.928 123.375 120.400 0.079 0.000 2.455 211 D HA 0.111 4.752 4.640 0.001 0.000 0.241 211 D C -2.256 173.719 176.300 -0.541 0.000 1.138 211 D CA -1.005 52.917 54.000 -0.129 0.000 0.877 211 D CB 0.657 41.389 40.800 -0.113 0.000 1.187 211 D HN 0.137 nan 8.370 nan 0.000 0.451 212 P HA -0.011 nan 4.420 nan 0.000 0.264 212 P C -1.565 175.309 177.300 -0.710 0.000 1.183 212 P CA -0.757 61.678 63.100 -1.108 0.000 0.763 212 P CB 0.187 31.529 31.700 -0.596 0.000 0.807 213 P HA -0.202 nan 4.420 nan 0.000 0.218 213 P C -0.330 176.858 177.300 -0.187 0.000 1.148 213 P CA 1.095 64.013 63.100 -0.303 0.000 0.822 213 P CB -0.252 31.356 31.700 -0.153 0.000 0.784 214 N N 0.155 118.743 118.700 -0.186 0.000 2.394 214 N HA -0.136 4.605 4.740 0.001 0.000 0.288 214 N C 0.656 176.127 175.510 -0.065 0.000 1.501 214 N CA 0.498 53.479 53.050 -0.115 0.000 0.707 214 N CB -0.022 38.398 38.487 -0.110 0.000 0.936 214 N HN 0.070 nan 8.380 nan 0.000 0.475 215 E N 1.163 121.335 120.200 -0.047 0.000 2.273 215 E HA -0.092 4.258 4.350 0.001 0.000 0.198 215 E C 1.770 178.361 176.600 -0.015 0.000 1.002 215 E CA 1.652 58.039 56.400 -0.023 0.000 0.828 215 E CB -0.502 29.186 29.700 -0.019 0.000 0.747 215 E HN 0.624 nan 8.360 nan 0.000 0.491 216 G N 0.019 108.804 108.800 -0.024 0.000 3.124 216 G HA2 -0.009 3.952 3.960 0.001 0.000 0.212 216 G HA3 -0.009 3.952 3.960 0.001 0.000 0.212 216 G C -0.546 174.345 174.900 -0.015 0.000 1.181 216 G CA -0.116 44.973 45.100 -0.018 0.000 0.803 216 G HN 0.075 nan 8.290 nan 0.000 0.529 217 D N 0.407 120.799 120.400 -0.013 0.000 2.498 217 D HA 0.408 5.049 4.640 0.001 0.000 0.247 217 D C -2.345 173.963 176.300 0.015 0.000 1.070 217 D CA -1.132 52.860 54.000 -0.013 0.000 0.842 217 D CB 1.826 42.605 40.800 -0.034 0.000 1.361 217 D HN -0.093 nan 8.370 nan 0.000 0.484 218 P HA 0.126 nan 4.420 nan 0.000 0.270 218 P C -0.264 177.089 177.300 0.089 0.000 1.223 218 P CA -0.518 62.623 63.100 0.068 0.000 0.785 218 P CB 0.351 32.086 31.700 0.057 0.000 0.923 219 F N 1.782 121.742 119.950 0.016 0.000 2.541 219 F HA 0.075 4.602 4.527 0.001 0.000 0.378 219 F C 0.450 176.238 175.800 -0.019 0.000 1.068 219 F CA -0.715 57.293 58.000 0.013 0.000 1.199 219 F CB -0.206 38.822 39.000 0.048 0.000 1.091 219 F HN 0.160 nan 8.300 nan 0.000 0.555 220 D N 6.147 126.141 120.400 -0.678 0.000 2.344 220 D HA -0.017 4.624 4.640 0.001 0.000 0.253 220 D C 0.266 175.805 176.300 -1.269 0.000 1.255 220 D CA -0.063 53.444 54.000 -0.822 0.000 0.894 220 D CB 0.089 40.628 40.800 -0.436 0.000 1.067 220 D HN 0.562 nan 8.370 nan 0.000 0.492 221 Y N 2.541 122.327 120.300 -0.858 0.000 2.482 221 Y HA 0.319 4.869 4.550 0.001 0.000 0.270 221 Y C 1.467 177.201 175.900 -0.277 0.000 1.152 221 Y CA -0.173 57.530 58.100 -0.662 0.000 1.292 221 Y CB 0.077 38.346 38.460 -0.320 0.000 1.070 221 Y HN 0.091 nan 8.280 nan 0.000 0.528 222 K N 1.458 121.719 120.400 -0.232 0.000 2.242 222 K HA 0.313 4.634 4.320 0.001 0.000 0.200 222 K C 0.976 177.531 176.600 -0.075 0.000 1.050 222 K CA 0.633 56.878 56.287 -0.069 0.000 0.981 222 K CB -0.402 32.044 32.500 -0.090 0.000 0.795 222 K HN 0.292 nan 8.250 nan 0.000 0.477 223 A N 2.657 125.390 122.820 -0.145 0.000 2.616 223 A HA -0.104 4.216 4.320 0.001 0.000 0.234 223 A C 0.023 177.610 177.584 0.005 0.000 1.024 223 A CA 0.859 52.851 52.037 -0.075 0.000 0.758 223 A CB -0.020 18.922 19.000 -0.096 0.000 0.939 223 A HN 0.252 nan 8.150 nan 0.000 0.510 224 Q N 0.348 120.168 119.800 0.033 0.000 2.413 224 Q HA 0.544 4.884 4.340 0.001 0.000 0.276 224 Q C -0.201 175.834 176.000 0.060 0.000 1.099 224 Q CA -0.635 55.213 55.803 0.075 0.000 0.814 224 Q CB 2.244 31.020 28.738 0.063 0.000 1.379 224 Q HN 1.056 nan 8.270 nan 0.000 0.436 225 A N 2.292 125.152 122.820 0.066 0.000 2.515 225 A HA 0.086 4.407 4.320 0.001 0.000 0.276 225 A C -0.421 177.087 177.584 -0.126 0.000 1.104 225 A CA 0.928 52.881 52.037 -0.140 0.000 0.822 225 A CB -0.540 18.264 19.000 -0.326 0.000 1.016 225 A HN 0.603 nan 8.150 nan 0.000 0.530 226 D N 1.288 121.514 120.400 -0.289 0.000 2.804 226 D HA 0.475 5.116 4.640 0.001 0.000 0.209 226 D C -0.961 175.167 176.300 -0.286 0.000 1.314 226 D CA 0.768 54.674 54.000 -0.156 0.000 0.894 226 D CB 0.681 41.480 40.800 -0.000 0.000 1.615 226 D HN 0.676 nan 8.370 nan 0.000 0.571 227 T N 2.289 116.677 114.554 -0.277 0.000 0.907 227 T HA 0.021 4.372 4.350 0.001 0.000 0.740 227 T C -1.268 173.079 174.700 -0.589 0.000 0.983 227 T CA -0.359 61.581 62.100 -0.266 0.000 3.906 227 T CB -1.502 67.271 68.868 -0.160 0.000 2.218 227 T HN 0.286 nan 8.240 nan 0.000 0.403 228 F N 2.675 122.466 119.950 -0.264 0.000 2.557 228 F HA 0.570 5.097 4.527 0.001 0.000 0.316 228 F C -0.344 175.200 175.800 -0.427 0.000 1.141 228 F CA -1.056 56.777 58.000 -0.277 0.000 0.922 228 F CB 1.366 40.176 39.000 -0.316 0.000 1.194 228 F HN 0.481 nan 8.300 nan 0.000 0.443 229 Y N 4.082 124.265 120.300 -0.195 0.000 2.425 229 Y HA 0.586 5.137 4.550 0.001 0.000 0.347 229 Y C 0.146 175.857 175.900 -0.315 0.000 0.976 229 Y CA -0.657 57.287 58.100 -0.261 0.000 1.190 229 Y CB 0.655 38.959 38.460 -0.261 0.000 1.136 229 Y HN 0.417 nan 8.280 nan 0.000 0.517 230 M N 2.603 121.969 119.600 -0.390 0.000 2.602 230 M HA 0.387 4.868 4.480 0.001 0.000 0.312 230 M C -0.977 175.053 176.300 -0.450 0.000 1.181 230 M CA -0.754 54.287 55.300 -0.431 0.000 0.910 230 M CB 2.680 34.908 32.600 -0.620 0.000 1.723 230 M HN 0.624 nan 8.290 nan 0.000 0.459 231 N N 0.620 119.215 118.700 -0.174 0.000 2.430 231 N HA 0.534 5.274 4.740 0.001 0.000 0.290 231 N C -2.065 173.486 175.510 0.068 0.000 1.063 231 N CA -0.485 52.547 53.050 -0.029 0.000 0.883 231 N CB 1.770 40.260 38.487 0.005 0.000 1.465 231 N HN 0.385 nan 8.380 nan 0.000 0.493 232 V N 2.474 122.488 119.914 0.168 0.000 2.398 232 V HA 0.371 4.492 4.120 0.001 0.000 0.286 232 V C -0.016 176.153 176.094 0.125 0.000 1.026 232 V CA -0.584 61.816 62.300 0.167 0.000 0.868 232 V CB 1.260 33.228 31.823 0.243 0.000 0.982 232 V HN 0.674 nan 8.190 nan 0.000 0.443 233 E N 2.645 122.900 120.200 0.092 0.000 2.179 233 E HA 0.525 4.876 4.350 0.001 0.000 0.275 233 E C -0.762 175.878 176.600 0.066 0.000 0.945 233 E CA -0.284 56.159 56.400 0.073 0.000 0.792 233 E CB 1.751 31.486 29.700 0.059 0.000 1.125 233 E HN 0.685 nan 8.360 nan 0.000 0.397 234 S N 2.836 118.571 115.700 0.058 0.000 2.509 234 S HA 0.209 4.679 4.470 0.001 0.000 0.297 234 S C 0.926 175.553 174.600 0.045 0.000 1.118 234 S CA -0.759 57.473 58.200 0.053 0.000 1.074 234 S CB 1.469 64.698 63.200 0.049 0.000 1.038 234 S HN 0.400 nan 8.310 nan 0.000 0.498 235 V N 3.909 123.850 119.914 0.045 0.000 2.548 235 V HA 0.243 4.364 4.120 0.001 0.000 0.249 235 V C 2.025 178.139 176.094 0.034 0.000 1.055 235 V CA 1.550 63.874 62.300 0.039 0.000 1.065 235 V CB -1.339 30.508 31.823 0.041 0.000 0.681 235 V HN 1.166 nan 8.190 nan 0.000 0.462 236 G N -0.339 108.483 108.800 0.037 0.000 3.505 236 G HA2 -0.214 3.747 3.960 0.001 0.000 0.210 236 G HA3 -0.214 3.747 3.960 0.001 0.000 0.210 236 G C 1.162 176.085 174.900 0.039 0.000 1.047 236 G CA 0.682 45.803 45.100 0.034 0.000 0.884 236 G HN 0.561 nan 8.290 nan 0.000 0.434 237 S N 0.108 115.835 115.700 0.045 0.000 2.402 237 S HA 0.299 4.770 4.470 0.001 0.000 0.229 237 S C 0.861 175.492 174.600 0.051 0.000 1.021 237 S CA 1.124 59.355 58.200 0.052 0.000 0.974 237 S CB -0.011 63.226 63.200 0.062 0.000 0.800 237 S HN 0.545 nan 8.310 nan 0.000 0.484 238 I N 1.942 122.540 120.570 0.048 0.000 2.498 238 I HA 0.439 4.609 4.170 0.001 0.000 0.290 238 I C -2.868 173.270 176.117 0.035 0.000 1.032 238 I CA -2.871 58.453 61.300 0.041 0.000 1.073 238 I CB 2.154 40.179 38.000 0.042 0.000 1.251 238 I HN -0.159 nan 8.210 nan 0.000 0.426 239 P HA -0.050 nan 4.420 nan 0.000 0.262 239 P C 1.188 178.502 177.300 0.025 0.000 1.182 239 P CA -0.103 63.011 63.100 0.024 0.000 0.761 239 P CB 0.409 32.118 31.700 0.016 0.000 0.795 240 V N 3.059 122.991 119.914 0.030 0.000 2.233 240 V HA -0.409 3.712 4.120 0.001 0.000 0.256 240 V C 2.028 178.134 176.094 0.019 0.000 1.069 240 V CA 2.532 64.853 62.300 0.036 0.000 1.054 240 V CB -1.835 30.015 31.823 0.045 0.000 0.664 240 V HN 0.635 nan 8.190 nan 0.000 0.453 241 D N -0.290 120.110 120.400 -0.000 0.000 2.157 241 D HA -0.332 4.309 4.640 0.001 0.000 0.191 241 D C 1.987 178.273 176.300 -0.023 0.000 1.004 241 D CA 2.300 56.282 54.000 -0.030 0.000 0.854 241 D CB -0.582 40.198 40.800 -0.033 0.000 0.936 241 D HN 0.570 nan 8.370 nan 0.000 0.446 242 Q N 0.324 120.121 119.800 -0.005 0.000 2.167 242 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 242 Q C 2.740 178.745 176.000 0.010 0.000 0.970 242 Q CA 0.383 56.186 55.803 0.000 0.000 0.855 242 Q CB -0.457 28.285 28.738 0.008 0.000 0.911 242 Q HN 0.359 nan 8.270 nan 0.000 0.438 243 V N 0.954 120.881 119.914 0.021 0.000 2.343 243 V HA -0.200 3.921 4.120 0.001 0.000 0.247 243 V C 2.490 178.604 176.094 0.032 0.000 1.051 243 V CA 1.776 64.097 62.300 0.035 0.000 1.036 243 V CB -0.837 31.017 31.823 0.052 0.000 0.654 243 V HN 0.340 nan 8.190 nan 0.000 0.451 244 V N -1.345 118.581 119.914 0.019 0.000 2.548 244 V HA -0.117 4.004 4.120 0.001 0.000 0.249 244 V C 2.131 178.216 176.094 -0.014 0.000 1.055 244 V CA 2.080 64.385 62.300 0.007 0.000 1.065 244 V CB -0.187 31.603 31.823 -0.055 0.000 0.681 244 V HN 0.276 nan 8.190 nan 0.000 0.462 245 V N 0.808 120.709 119.914 -0.023 0.000 2.346 245 V HA -0.079 4.042 4.120 0.001 0.000 0.244 245 V C 2.882 178.971 176.094 -0.008 0.000 1.037 245 V CA 2.400 64.685 62.300 -0.025 0.000 1.029 245 V CB -0.780 31.026 31.823 -0.029 0.000 0.663 245 V HN 0.471 nan 8.190 nan 0.000 0.454 246 R N 0.346 120.846 120.500 0.001 0.000 2.235 246 R HA 0.018 4.358 4.340 0.001 0.000 0.213 246 R C 2.275 178.582 176.300 0.012 0.000 1.059 246 R CA 0.966 57.070 56.100 0.007 0.000 0.997 246 R CB -0.689 29.619 30.300 0.014 0.000 0.884 246 R HN 0.582 nan 8.270 nan 0.000 0.462 247 G N 1.597 110.406 108.800 0.015 0.000 2.604 247 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 247 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 247 G C 1.354 176.260 174.900 0.011 0.000 1.265 247 G CA 0.893 46.005 45.100 0.019 0.000 0.804 247 G HN 0.167 nan 8.290 nan 0.000 0.579 248 I N 1.185 121.759 120.570 0.007 0.000 2.229 248 I HA -0.254 3.917 4.170 0.001 0.000 0.250 248 I C 2.388 178.504 176.117 -0.002 0.000 1.096 248 I CA 1.845 63.145 61.300 0.000 0.000 1.358 248 I CB -0.262 37.733 38.000 -0.009 0.000 1.047 248 I HN 0.237 nan 8.210 nan 0.000 0.422 249 D N 0.175 120.574 120.400 -0.001 0.000 2.120 249 D HA -0.134 4.507 4.640 0.001 0.000 0.202 249 D C 2.091 178.392 176.300 0.002 0.000 0.972 249 D CA 1.534 55.533 54.000 -0.001 0.000 0.837 249 D CB 0.025 40.824 40.800 -0.001 0.000 0.989 249 D HN 0.142 nan 8.370 nan 0.000 0.469 250 T N 0.361 114.918 114.554 0.005 0.000 2.915 250 T HA -0.092 4.259 4.350 0.001 0.000 0.269 250 T C 1.654 176.355 174.700 0.002 0.000 1.071 250 T CA 0.706 62.810 62.100 0.007 0.000 1.132 250 T CB -0.208 68.666 68.868 0.011 0.000 0.878 250 T HN 0.092 nan 8.240 nan 0.000 0.479 251 L N 1.095 122.318 121.223 -0.000 0.000 2.109 251 L HA 0.103 4.444 4.340 0.001 0.000 0.207 251 L C 2.410 179.277 176.870 -0.005 0.000 1.086 251 L CA 1.668 56.505 54.840 -0.005 0.000 0.760 251 L CB -0.778 41.277 42.059 -0.006 0.000 0.910 251 L HN 0.178 nan 8.230 nan 0.000 0.437 252 Q N -0.631 119.167 119.800 -0.004 0.000 2.079 252 Q HA -0.215 4.126 4.340 0.001 0.000 0.200 252 Q C 2.148 178.146 176.000 -0.003 0.000 0.974 252 Q CA 1.553 57.354 55.803 -0.004 0.000 0.840 252 Q CB 0.042 28.779 28.738 -0.003 0.000 0.898 252 Q HN 0.500 nan 8.270 nan 0.000 0.430 253 K N 0.393 120.793 120.400 -0.001 0.000 2.147 253 K HA -0.176 4.145 4.320 0.001 0.000 0.205 253 K C 1.973 178.572 176.600 -0.002 0.000 1.049 253 K CA 1.685 57.973 56.287 0.000 0.000 0.936 253 K CB 0.046 32.548 32.500 0.004 0.000 0.722 253 K HN 0.205 nan 8.250 nan 0.000 0.446 254 K N -0.058 120.340 120.400 -0.004 0.000 2.361 254 K HA 0.047 4.367 4.320 0.001 0.000 0.196 254 K C 1.681 178.275 176.600 -0.009 0.000 1.039 254 K CA 0.442 56.724 56.287 -0.008 0.000 1.001 254 K CB 0.100 32.593 32.500 -0.011 0.000 0.795 254 K HN -0.187 nan 8.250 nan 0.000 0.495 255 V N 1.852 121.761 119.914 -0.007 0.000 2.307 255 V HA -0.218 3.903 4.120 0.001 0.000 0.245 255 V C 2.615 178.705 176.094 -0.005 0.000 1.045 255 V CA 2.061 64.357 62.300 -0.007 0.000 1.024 255 V CB -0.648 31.171 31.823 -0.006 0.000 0.651 255 V HN 0.548 nan 8.190 nan 0.000 0.449 256 A N 0.592 123.410 122.820 -0.004 0.000 1.972 256 A HA -0.203 4.117 4.320 0.001 0.000 0.219 256 A C 2.493 180.075 177.584 -0.003 0.000 1.169 256 A CA 2.060 54.096 52.037 -0.003 0.000 0.635 256 A CB -0.736 18.263 19.000 -0.001 0.000 0.810 256 A HN 0.700 nan 8.150 nan 0.000 0.446 257 S N -0.690 115.008 115.700 -0.004 0.000 2.469 257 S HA -0.039 4.431 4.470 0.001 0.000 0.238 257 S C 1.670 176.266 174.600 -0.006 0.000 0.998 257 S CA 1.320 59.517 58.200 -0.005 0.000 0.957 257 S CB -0.521 62.674 63.200 -0.008 0.000 0.764 257 S HN 0.492 nan 8.310 nan 0.000 0.514 258 I N -0.273 120.294 120.570 -0.006 0.000 2.512 258 I HA 0.055 4.226 4.170 0.001 0.000 0.247 258 I C 2.233 178.348 176.117 -0.004 0.000 1.094 258 I CA 0.225 61.521 61.300 -0.006 0.000 1.427 258 I CB -0.260 37.735 38.000 -0.007 0.000 1.149 258 I HN 0.230 nan 8.210 nan 0.000 0.438 259 L N 0.611 121.832 121.223 -0.003 0.000 2.011 259 L HA -0.298 4.043 4.340 0.001 0.000 0.225 259 L C 2.416 179.285 176.870 -0.002 0.000 1.084 259 L CA 1.982 56.821 54.840 -0.002 0.000 0.791 259 L CB -0.972 41.086 42.059 -0.002 0.000 0.898 259 L HN 0.213 nan 8.230 nan 0.000 0.440 260 L N -0.647 120.575 121.223 -0.002 0.000 1.990 260 L HA -0.218 4.123 4.340 0.001 0.000 0.213 260 L C 2.465 179.334 176.870 -0.002 0.000 1.072 260 L CA 2.354 57.193 54.840 -0.001 0.000 0.755 260 L CB -0.937 41.121 42.059 -0.001 0.000 0.889 260 L HN 0.283 nan 8.230 nan 0.000 0.432 261 A N -0.868 121.950 122.820 -0.003 0.000 2.024 261 A HA -0.174 4.147 4.320 0.001 0.000 0.220 261 A C 2.258 179.840 177.584 -0.003 0.000 1.164 261 A CA 1.884 53.919 52.037 -0.004 0.000 0.643 261 A CB -0.936 18.060 19.000 -0.006 0.000 0.806 261 A HN 0.551 nan 8.150 nan 0.000 0.451 262 L N -0.788 120.434 121.223 -0.003 0.000 2.083 262 L HA -0.164 4.176 4.340 0.001 0.000 0.209 262 L C 2.785 179.654 176.870 -0.001 0.000 1.083 262 L CA 1.700 56.538 54.840 -0.002 0.000 0.752 262 L CB -0.785 41.273 42.059 -0.002 0.000 0.899 262 L HN 0.378 nan 8.230 nan 0.000 0.433 263 T N -1.137 113.416 114.554 -0.001 0.000 2.668 263 T HA -0.237 4.114 4.350 0.001 0.000 0.262 263 T C 1.860 176.560 174.700 0.000 0.000 1.045 263 T CA 1.326 63.426 62.100 0.000 0.000 1.152 263 T CB -0.217 68.652 68.868 0.001 0.000 0.864 263 T HN 0.262 nan 8.240 nan 0.000 0.419 264 Q N 1.137 120.938 119.800 0.000 0.000 2.096 264 Q HA -0.063 4.278 4.340 0.001 0.000 0.204 264 Q C 2.241 178.241 176.000 0.000 0.000 0.982 264 Q CA 1.573 57.376 55.803 0.001 0.000 0.850 264 Q CB -0.544 28.195 28.738 0.001 0.000 0.901 264 Q HN 0.746 nan 8.270 nan 0.000 0.422 265 M N -1.179 118.420 119.600 -0.001 0.000 2.618 265 M HA 0.131 4.612 4.480 0.001 0.000 0.240 265 M C 0.209 176.509 176.300 -0.001 0.000 1.123 265 M CA 0.974 56.274 55.300 -0.001 0.000 1.060 265 M CB 0.311 32.910 32.600 -0.002 0.000 1.535 265 M HN -0.155 nan 8.290 nan 0.000 0.507 266 D N 0.434 120.834 120.400 -0.000 0.000 2.434 266 D HA 0.017 4.658 4.640 0.001 0.000 0.232 266 D C 1.325 177.625 176.300 0.001 0.000 1.166 266 D CA 0.172 54.173 54.000 0.000 0.000 0.830 266 D CB 0.375 41.175 40.800 0.000 0.000 0.960 266 D HN 0.401 nan 8.370 nan 0.000 0.497 267 Q N -0.072 119.728 119.800 0.001 0.000 2.141 267 Q HA 0.265 4.606 4.340 0.001 0.000 0.207 267 Q C -0.131 175.869 176.000 0.001 0.000 0.996 267 Q CA 0.873 56.677 55.803 0.001 0.000 0.850 267 Q CB 0.414 29.153 28.738 0.001 0.000 0.952 267 Q HN 0.120 nan 8.270 nan 0.000 0.512 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 54.000 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683