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 1r9t_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 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 3 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 4 E N 0.405 120.598 120.200 -0.012 0.000 3.523 4 E HA 0.414 4.765 4.350 0.002 0.000 0.526 4 E C 1.335 177.932 176.600 -0.006 0.000 0.298 4 E CA -0.096 56.299 56.400 -0.008 0.000 3.069 4 E CB -0.670 29.026 29.700 -0.007 0.000 2.322 4 E HN 0.437 nan 8.360 nan 0.000 0.415 5 G N 0.866 109.664 108.800 -0.003 0.000 2.529 5 G HA2 -0.029 3.932 3.960 0.002 0.000 0.167 5 G HA3 -0.029 3.932 3.960 0.002 0.000 0.167 5 G C -1.704 173.200 174.900 0.005 0.000 1.615 5 G CA 0.002 45.103 45.100 0.002 0.000 0.885 5 G HN 0.356 nan 8.290 nan 0.000 0.394 6 P HA -0.044 nan 4.420 nan 0.000 0.258 6 P C -0.871 176.436 177.300 0.010 0.000 1.128 6 P CA 1.280 64.388 63.100 0.013 0.000 0.760 6 P CB -0.114 31.585 31.700 -0.002 0.000 0.715 7 Q N 1.409 121.226 119.800 0.028 0.000 2.269 7 Q HA 0.409 4.750 4.340 0.002 0.000 0.263 7 Q C -0.775 175.237 176.000 0.020 0.000 0.983 7 Q CA -1.109 54.701 55.803 0.012 0.000 0.777 7 Q CB 1.447 30.186 28.738 0.001 0.000 1.273 7 Q HN 0.068 nan 8.270 nan 0.000 0.440 8 V N 2.014 121.919 119.914 -0.015 0.000 2.924 8 V HA 0.267 4.388 4.120 0.002 0.000 0.305 8 V C -0.122 175.957 176.094 -0.025 0.000 1.073 8 V CA -0.078 62.211 62.300 -0.019 0.000 1.098 8 V CB 0.695 32.434 31.823 -0.139 0.000 1.000 8 V HN 0.664 nan 8.190 nan 0.000 0.484 9 K N 2.946 123.344 120.400 -0.003 0.000 2.553 9 K HA 0.527 4.848 4.320 0.002 0.000 0.250 9 K C -1.232 175.360 176.600 -0.013 0.000 0.953 9 K CA -0.390 55.868 56.287 -0.049 0.000 0.800 9 K CB 1.694 34.134 32.500 -0.100 0.000 1.243 9 K HN 0.404 nan 8.250 nan 0.000 0.435 10 I N 4.341 124.899 120.570 -0.021 0.000 2.519 10 I HA 0.254 4.425 4.170 0.002 0.000 0.287 10 I C 1.178 177.274 176.117 -0.035 0.000 1.047 10 I CA 0.105 61.416 61.300 0.018 0.000 1.381 10 I CB 1.138 39.136 38.000 -0.004 0.000 1.417 10 I HN 0.726 nan 8.210 nan 0.000 0.540 11 R N 4.186 124.663 120.500 -0.037 0.000 2.207 11 R HA 0.320 4.661 4.340 0.002 0.000 0.184 11 R C -0.095 176.196 176.300 -0.016 0.000 1.280 11 R CA -0.398 55.653 56.100 -0.080 0.000 1.166 11 R CB 0.109 30.292 30.300 -0.194 0.000 1.116 11 R HN 0.511 nan 8.270 nan 0.000 0.494 12 E N 0.960 121.170 120.200 0.016 0.000 2.232 12 E HA 0.694 5.046 4.350 0.002 0.000 0.265 12 E C -1.134 175.493 176.600 0.045 0.000 1.001 12 E CA -0.945 55.474 56.400 0.033 0.000 0.870 12 E CB 1.942 31.668 29.700 0.043 0.000 1.175 12 E HN 0.387 nan 8.360 nan 0.000 0.407 13 A N 1.084 123.926 122.820 0.036 0.000 2.513 13 A HA 0.602 4.923 4.320 0.002 0.000 0.296 13 A C -0.938 176.662 177.584 0.026 0.000 1.052 13 A CA -0.476 51.580 52.037 0.033 0.000 0.714 13 A CB 1.623 20.635 19.000 0.021 0.000 1.279 13 A HN 0.567 nan 8.150 nan 0.000 0.397 14 S N 1.329 117.045 115.700 0.028 0.000 2.636 14 S HA 0.477 4.948 4.470 0.002 0.000 0.268 14 S C 0.243 174.856 174.600 0.021 0.000 1.159 14 S CA -0.297 57.917 58.200 0.024 0.000 0.815 14 S CB 0.901 64.119 63.200 0.029 0.000 1.130 14 S HN 0.654 nan 8.310 nan 0.000 0.471 15 K N 0.327 120.737 120.400 0.017 0.000 2.280 15 K HA 0.021 4.342 4.320 0.002 0.000 0.202 15 K C 0.079 176.689 176.600 0.017 0.000 1.047 15 K CA 1.472 57.766 56.287 0.012 0.000 0.942 15 K CB -0.223 32.281 32.500 0.007 0.000 0.739 15 K HN 0.586 nan 8.250 nan 0.000 0.457 16 D N -0.230 120.185 120.400 0.024 0.000 2.500 16 D HA 0.099 4.740 4.640 0.002 0.000 0.217 16 D C -0.242 176.085 176.300 0.045 0.000 1.159 16 D CA 0.008 54.027 54.000 0.031 0.000 0.828 16 D CB 0.448 41.264 40.800 0.027 0.000 1.039 16 D HN 0.057 nan 8.370 nan 0.000 0.512 17 N N 0.422 119.152 118.700 0.051 0.000 2.229 17 N HA 0.486 5.227 4.740 0.002 0.000 0.298 17 N C -1.021 174.540 175.510 0.084 0.000 1.114 17 N CA -0.494 52.595 53.050 0.066 0.000 0.776 17 N CB 3.208 41.727 38.487 0.054 0.000 1.501 17 N HN -0.276 nan 8.380 nan 0.000 0.474 18 V N 1.153 121.141 119.914 0.123 0.000 2.770 18 V HA 0.130 4.251 4.120 0.002 0.000 0.280 18 V C -1.549 174.709 176.094 0.272 0.000 1.189 18 V CA -0.790 61.622 62.300 0.186 0.000 0.932 18 V CB 1.711 33.668 31.823 0.223 0.000 1.065 18 V HN 0.758 nan 8.190 nan 0.000 0.462 19 D N 5.057 125.572 120.400 0.193 0.000 2.462 19 D HA 0.622 5.263 4.640 0.002 0.000 0.245 19 D C -0.454 175.883 176.300 0.062 0.000 1.122 19 D CA -0.274 53.763 54.000 0.061 0.000 0.864 19 D CB 0.987 41.809 40.800 0.036 0.000 1.098 19 D HN 0.264 nan 8.370 nan 0.000 0.541 20 F N 1.874 121.802 119.950 -0.037 0.000 2.914 20 F HA 0.743 5.271 4.527 0.002 0.000 0.379 20 F C -0.755 174.962 175.800 -0.138 0.000 1.324 20 F CA -1.181 56.763 58.000 -0.094 0.000 1.112 20 F CB 0.860 39.821 39.000 -0.065 0.000 1.574 20 F HN 0.010 nan 8.300 nan 0.000 0.483 21 I N 1.994 122.707 120.570 0.238 0.000 2.656 21 I HA 0.422 4.593 4.170 0.002 0.000 0.292 21 I C -1.589 174.643 176.117 0.192 0.000 1.144 21 I CA -0.583 60.675 61.300 -0.070 0.000 1.038 21 I CB 1.888 39.723 38.000 -0.274 0.000 1.244 21 I HN 0.759 nan 8.210 nan 0.000 0.420 22 L N 5.201 126.528 121.223 0.173 0.000 2.441 22 L HA 0.626 4.967 4.340 0.002 0.000 0.270 22 L C -0.986 176.034 176.870 0.250 0.000 0.973 22 L CA 0.046 55.042 54.840 0.260 0.000 0.842 22 L CB 1.771 44.086 42.059 0.426 0.000 1.239 22 L HN 0.642 nan 8.230 nan 0.000 0.406 23 S N 2.574 118.367 115.700 0.154 0.000 2.681 23 S HA 0.410 4.881 4.470 0.002 0.000 0.299 23 S C 0.130 174.801 174.600 0.119 0.000 1.113 23 S CA -0.625 57.645 58.200 0.117 0.000 1.013 23 S CB 1.368 64.593 63.200 0.042 0.000 1.076 23 S HN 0.810 nan 8.310 nan 0.000 0.534 24 N N 0.099 118.859 118.700 0.100 0.000 2.705 24 N HA -0.145 4.596 4.740 0.002 0.000 0.255 24 N C -1.069 174.495 175.510 0.090 0.000 1.008 24 N CA 0.661 53.762 53.050 0.084 0.000 0.742 24 N CB -1.320 37.195 38.487 0.045 0.000 0.906 24 N HN 0.554 nan 8.380 nan 0.000 0.541 25 V N -2.179 117.824 119.914 0.150 0.000 3.012 25 V HA 0.371 4.492 4.120 0.002 0.000 0.307 25 V C 0.128 176.317 176.094 0.158 0.000 1.166 25 V CA -1.291 61.069 62.300 0.100 0.000 0.974 25 V CB 2.033 33.874 31.823 0.029 0.000 1.040 25 V HN 0.095 nan 8.190 nan 0.000 0.428 26 D N 1.589 122.026 120.400 0.061 0.000 2.502 26 D HA 0.128 4.769 4.640 0.002 0.000 0.249 26 D C 1.041 177.297 176.300 -0.074 0.000 1.188 26 D CA 0.334 54.359 54.000 0.041 0.000 0.890 26 D CB 1.083 41.888 40.800 0.009 0.000 1.140 26 D HN 0.689 nan 8.370 nan 0.000 0.505 27 L N 5.169 126.409 121.223 0.028 0.000 1.980 27 L HA -0.379 3.962 4.340 0.002 0.000 0.232 27 L C 2.151 178.940 176.870 -0.136 0.000 1.092 27 L CA 2.645 57.404 54.840 -0.137 0.000 0.808 27 L CB -0.695 41.357 42.059 -0.011 0.000 0.908 27 L HN 0.580 nan 8.230 nan 0.000 0.442 28 A N -1.126 121.670 122.820 -0.040 0.000 2.047 28 A HA -0.420 3.901 4.320 0.002 0.000 0.241 28 A C 2.305 179.858 177.584 -0.052 0.000 1.959 28 A CA 3.516 55.535 52.037 -0.030 0.000 0.746 28 A CB -1.074 17.918 19.000 -0.014 0.000 0.828 28 A HN 0.818 nan 8.150 nan 0.000 0.573 29 M N -3.576 115.963 119.600 -0.103 0.000 2.260 29 M HA 0.426 4.907 4.480 0.002 0.000 0.295 29 M C 1.880 178.108 176.300 -0.119 0.000 1.042 29 M CA 1.149 56.397 55.300 -0.087 0.000 1.116 29 M CB 0.024 32.588 32.600 -0.061 0.000 1.796 29 M HN 0.391 nan 8.290 nan 0.000 0.617 30 A N 2.027 124.683 122.820 -0.273 0.000 1.997 30 A HA -0.243 4.078 4.320 0.002 0.000 0.221 30 A C 1.744 179.352 177.584 0.040 0.000 1.172 30 A CA 2.476 54.329 52.037 -0.307 0.000 0.645 30 A CB -1.073 17.454 19.000 -0.788 0.000 0.813 30 A HN 0.693 nan 8.150 nan 0.000 0.454 31 N N -0.247 118.457 118.700 0.007 0.000 2.124 31 N HA -0.050 4.691 4.740 0.002 0.000 0.189 31 N C 1.734 177.240 175.510 -0.006 0.000 1.050 31 N CA 1.650 54.710 53.050 0.017 0.000 0.848 31 N CB -0.400 38.077 38.487 -0.015 0.000 1.027 31 N HN 0.297 nan 8.380 nan 0.000 0.435 32 S N 0.488 116.177 115.700 -0.017 0.000 2.528 32 S HA -0.084 4.387 4.470 0.002 0.000 0.244 32 S C 1.533 176.132 174.600 -0.001 0.000 0.982 32 S CA 0.380 58.573 58.200 -0.012 0.000 0.953 32 S CB -0.204 62.988 63.200 -0.013 0.000 0.754 32 S HN 0.337 nan 8.310 nan 0.000 0.529 33 L N 2.766 123.995 121.223 0.009 0.000 2.121 33 L HA 0.192 4.533 4.340 0.002 0.000 0.200 33 L C 2.161 179.057 176.870 0.044 0.000 1.077 33 L CA 1.506 56.363 54.840 0.028 0.000 0.766 33 L CB -0.995 41.087 42.059 0.037 0.000 0.931 33 L HN 0.192 nan 8.230 nan 0.000 0.452 34 R N -0.024 120.516 120.500 0.066 0.000 2.316 34 R HA -0.163 4.178 4.340 0.002 0.000 0.232 34 R C 1.877 178.179 176.300 0.004 0.000 1.137 34 R CA 1.122 57.254 56.100 0.054 0.000 1.012 34 R CB -0.364 29.957 30.300 0.034 0.000 0.859 34 R HN 0.465 nan 8.270 nan 0.000 0.474 35 R N 0.396 120.892 120.500 -0.007 0.000 2.061 35 R HA -0.052 4.289 4.340 0.002 0.000 0.230 35 R C 2.440 178.744 176.300 0.007 0.000 1.140 35 R CA 1.528 57.620 56.100 -0.013 0.000 0.940 35 R CB -0.713 29.578 30.300 -0.013 0.000 0.839 35 R HN 0.049 nan 8.270 nan 0.000 0.429 36 V N 2.040 121.960 119.914 0.011 0.000 2.252 36 V HA -0.354 3.767 4.120 0.002 0.000 0.249 36 V C 2.532 178.642 176.094 0.027 0.000 1.056 36 V CA 2.053 64.364 62.300 0.018 0.000 1.022 36 V CB -0.454 31.377 31.823 0.015 0.000 0.641 36 V HN 0.349 nan 8.190 nan 0.000 0.445 37 M N -0.808 118.812 119.600 0.033 0.000 2.255 37 M HA -0.238 4.243 4.480 0.002 0.000 0.260 37 M C 2.129 178.453 176.300 0.040 0.000 1.069 37 M CA 2.334 57.660 55.300 0.045 0.000 1.089 37 M CB -0.356 32.283 32.600 0.064 0.000 1.269 37 M HN 0.219 nan 8.290 nan 0.000 0.434 38 I N 0.226 120.815 120.570 0.033 0.000 2.143 38 I HA -0.276 3.895 4.170 0.002 0.000 0.245 38 I C 2.042 178.183 176.117 0.039 0.000 1.068 38 I CA 2.024 63.343 61.300 0.031 0.000 1.326 38 I CB -1.781 36.229 38.000 0.017 0.000 1.028 38 I HN 0.449 nan 8.210 nan 0.000 0.412 39 A N -1.000 121.841 122.820 0.035 0.000 2.564 39 A HA 0.276 4.597 4.320 0.002 0.000 0.279 39 A C 1.260 178.873 177.584 0.048 0.000 1.232 39 A CA -0.145 51.920 52.037 0.046 0.000 0.950 39 A CB 0.005 19.027 19.000 0.036 0.000 1.138 39 A HN 0.408 nan 8.150 nan 0.000 0.526 40 E N -0.272 119.954 120.200 0.043 0.000 2.794 40 E HA 0.199 4.550 4.350 0.002 0.000 0.203 40 E C -0.608 176.014 176.600 0.037 0.000 0.953 40 E CA -0.026 56.396 56.400 0.036 0.000 1.284 40 E CB 0.840 30.553 29.700 0.023 0.000 1.077 40 E HN 0.580 nan 8.360 nan 0.000 0.508 41 I N 0.711 121.307 120.570 0.043 0.000 2.390 41 I HA 0.485 4.656 4.170 0.002 0.000 0.283 41 I C -2.884 173.259 176.117 0.043 0.000 1.016 41 I CA -2.437 58.884 61.300 0.036 0.000 1.151 41 I CB 1.115 39.136 38.000 0.034 0.000 1.293 41 I HN -0.203 nan 8.210 nan 0.000 0.458 42 P HA 0.288 nan 4.420 nan 0.000 0.269 42 P C -0.679 176.622 177.300 0.001 0.000 1.217 42 P CA 0.186 63.287 63.100 0.001 0.000 0.783 42 P CB 0.740 32.414 31.700 -0.043 0.000 0.898 43 T N 0.335 114.884 114.554 -0.007 0.000 2.718 43 T HA 0.382 4.733 4.350 0.002 0.000 0.306 43 T C -1.758 173.019 174.700 0.129 0.000 1.485 43 T CA -0.457 61.686 62.100 0.073 0.000 0.997 43 T CB 0.479 69.445 68.868 0.164 0.000 1.504 43 T HN 0.135 nan 8.240 nan 0.000 0.497 44 L N 2.173 123.489 121.223 0.156 0.000 2.272 44 L HA 0.898 5.239 4.340 0.002 0.000 0.289 44 L C -0.347 176.679 176.870 0.260 0.000 1.032 44 L CA -0.032 54.918 54.840 0.184 0.000 0.810 44 L CB 0.059 42.173 42.059 0.092 0.000 1.205 44 L HN 0.919 nan 8.230 nan 0.000 0.422 45 A N 4.839 127.899 122.820 0.401 0.000 2.586 45 A HA 0.605 4.926 4.320 0.002 0.000 0.290 45 A C -1.186 176.478 177.584 0.134 0.000 1.086 45 A CA -0.762 51.365 52.037 0.150 0.000 0.665 45 A CB 0.863 19.838 19.000 -0.042 0.000 1.279 45 A HN 0.463 nan 8.150 nan 0.000 0.423 46 I N 1.284 121.864 120.570 0.017 0.000 2.576 46 I HA 0.161 4.332 4.170 0.002 0.000 0.288 46 I C -0.358 175.787 176.117 0.046 0.000 1.126 46 I CA 0.693 62.017 61.300 0.039 0.000 1.362 46 I CB -0.272 37.733 38.000 0.008 0.000 1.419 46 I HN 0.582 nan 8.210 nan 0.000 0.533 47 D N 4.012 124.501 120.400 0.149 0.000 2.772 47 D HA 0.211 4.852 4.640 0.002 0.000 0.272 47 D C -0.333 176.063 176.300 0.161 0.000 1.314 47 D CA 0.143 54.254 54.000 0.186 0.000 0.835 47 D CB 0.392 41.420 40.800 0.380 0.000 1.080 47 D HN 0.523 nan 8.370 nan 0.000 0.482 48 S N -0.093 115.678 115.700 0.117 0.000 2.240 48 S HA 0.173 4.644 4.470 0.002 0.000 0.281 48 S C -1.416 173.234 174.600 0.083 0.000 0.842 48 S CA -0.621 57.642 58.200 0.106 0.000 0.942 48 S CB -0.008 63.274 63.200 0.137 0.000 1.241 48 S HN -0.108 nan 8.310 nan 0.000 0.407 49 V N 4.032 123.987 119.914 0.069 0.000 2.435 49 V HA 0.622 4.743 4.120 0.002 0.000 0.290 49 V C 0.218 176.346 176.094 0.057 0.000 1.030 49 V CA -0.568 61.766 62.300 0.055 0.000 0.881 49 V CB 1.696 33.549 31.823 0.050 0.000 0.983 49 V HN 0.801 nan 8.190 nan 0.000 0.445 50 E N 2.653 122.884 120.200 0.052 0.000 2.210 50 E HA 0.711 5.062 4.350 0.002 0.000 0.266 50 E C -1.669 174.954 176.600 0.038 0.000 0.883 50 E CA -0.416 56.014 56.400 0.050 0.000 0.761 50 E CB 2.177 31.912 29.700 0.059 0.000 1.156 50 E HN 0.508 nan 8.360 nan 0.000 0.412 51 V N 4.262 124.195 119.914 0.033 0.000 2.577 51 V HA 0.163 4.284 4.120 0.002 0.000 0.303 51 V C 0.574 176.680 176.094 0.020 0.000 1.042 51 V CA -0.590 61.726 62.300 0.026 0.000 0.872 51 V CB 1.615 33.455 31.823 0.027 0.000 0.998 51 V HN 0.823 nan 8.190 nan 0.000 0.423 52 E N 2.647 122.856 120.200 0.015 0.000 2.065 52 E HA 0.102 4.454 4.350 0.002 0.000 0.191 52 E C -0.064 176.539 176.600 0.004 0.000 0.960 52 E CA 1.107 57.512 56.400 0.009 0.000 0.824 52 E CB 0.734 30.438 29.700 0.006 0.000 0.793 52 E HN 0.787 nan 8.360 nan 0.000 0.459 53 T N 0.481 115.038 114.554 0.004 0.000 3.041 53 T HA 0.320 4.671 4.350 0.002 0.000 0.321 53 T C -1.055 173.651 174.700 0.010 0.000 1.184 53 T CA -0.928 61.174 62.100 0.003 0.000 1.050 53 T CB 1.436 70.301 68.868 -0.006 0.000 1.159 53 T HN 0.091 nan 8.240 nan 0.000 0.469 54 N N 0.793 119.500 118.700 0.012 0.000 2.685 54 N HA 0.241 4.982 4.740 0.002 0.000 0.252 54 N C 0.108 175.625 175.510 0.013 0.000 1.261 54 N CA -0.625 52.433 53.050 0.013 0.000 0.768 54 N CB 0.846 39.338 38.487 0.009 0.000 1.304 54 N HN 0.526 nan 8.380 nan 0.000 0.536 55 T N -0.470 114.096 114.554 0.021 0.000 3.188 55 T HA 0.094 4.446 4.350 0.002 0.000 0.250 55 T C 0.656 175.365 174.700 0.015 0.000 1.077 55 T CA -0.051 62.063 62.100 0.023 0.000 0.967 55 T CB -0.453 68.440 68.868 0.042 0.000 1.006 55 T HN 0.452 nan 8.240 nan 0.000 0.552 56 T N 1.743 116.297 114.554 0.001 0.000 2.640 56 T HA 0.126 4.477 4.350 0.002 0.000 0.316 56 T C 1.971 176.657 174.700 -0.022 0.000 1.036 56 T CA -0.548 61.540 62.100 -0.020 0.000 1.009 56 T CB 0.583 69.424 68.868 -0.046 0.000 1.017 56 T HN 0.015 nan 8.240 nan 0.000 0.530 57 V N -0.277 119.615 119.914 -0.037 0.000 2.358 57 V HA -0.026 4.095 4.120 0.002 0.000 0.246 57 V C 1.383 177.456 176.094 -0.034 0.000 1.047 57 V CA 1.221 63.502 62.300 -0.032 0.000 1.035 57 V CB -1.148 30.650 31.823 -0.042 0.000 0.658 57 V HN 0.551 nan 8.190 nan 0.000 0.452 58 L N 0.921 122.094 121.223 -0.083 0.000 2.426 58 L HA 0.453 4.794 4.340 0.002 0.000 0.271 58 L C 0.540 177.395 176.870 -0.026 0.000 1.169 58 L CA 0.116 54.883 54.840 -0.122 0.000 0.836 58 L CB 0.301 42.147 42.059 -0.355 0.000 1.112 58 L HN 0.297 nan 8.230 nan 0.000 0.465 59 A N 1.746 124.618 122.820 0.086 0.000 2.286 59 A HA 0.205 4.526 4.320 0.002 0.000 0.286 59 A C 0.855 178.484 177.584 0.074 0.000 1.097 59 A CA -0.528 51.554 52.037 0.075 0.000 0.821 59 A CB 0.479 19.529 19.000 0.084 0.000 1.076 59 A HN 0.869 nan 8.150 nan 0.000 0.490 60 D N 0.803 121.233 120.400 0.049 0.000 2.978 60 D HA -0.288 4.353 4.640 0.002 0.000 0.235 60 D C 1.862 178.216 176.300 0.090 0.000 1.081 60 D CA 2.413 56.443 54.000 0.050 0.000 0.925 60 D CB -0.173 40.654 40.800 0.046 0.000 1.070 60 D HN 0.843 nan 8.370 nan 0.000 0.494 61 E N 0.370 120.634 120.200 0.106 0.000 2.204 61 E HA -0.168 4.183 4.350 0.002 0.000 0.194 61 E C 2.447 179.184 176.600 0.229 0.000 0.989 61 E CA 0.577 57.055 56.400 0.129 0.000 0.824 61 E CB -0.959 28.786 29.700 0.075 0.000 0.756 61 E HN 0.564 nan 8.360 nan 0.000 0.477 62 F N 1.353 121.308 119.950 0.009 0.000 2.146 62 F HA -0.124 4.404 4.527 0.001 0.000 0.298 62 F C 2.259 178.099 175.800 0.066 0.000 1.096 62 F CA 0.578 58.585 58.000 0.012 0.000 1.275 62 F CB 0.055 39.052 39.000 -0.005 0.000 1.008 62 F HN -0.109 nan 8.300 nan 0.000 0.480 63 I N 0.690 121.370 120.570 0.183 0.000 2.099 63 I HA -0.387 3.784 4.170 0.002 0.000 0.239 63 I C 2.806 179.016 176.117 0.156 0.000 1.066 63 I CA 1.307 62.638 61.300 0.052 0.000 1.324 63 I CB -0.981 37.012 38.000 -0.012 0.000 1.037 63 I HN 0.261 nan 8.210 nan 0.000 0.401 64 A N 0.386 123.295 122.820 0.147 0.000 1.883 64 A HA -0.456 3.865 4.320 0.002 0.000 0.226 64 A C 2.114 179.788 177.584 0.150 0.000 1.512 64 A CA 2.879 54.992 52.037 0.127 0.000 0.738 64 A CB -1.630 17.444 19.000 0.124 0.000 0.848 64 A HN 0.635 nan 8.150 nan 0.000 0.477 65 H N 0.293 119.418 119.070 0.091 0.000 2.337 65 H HA -0.229 4.328 4.556 0.001 0.000 0.288 65 H C 2.123 177.508 175.328 0.095 0.000 1.117 65 H CA 2.700 58.805 56.048 0.094 0.000 1.205 65 H CB -0.097 29.736 29.762 0.119 0.000 1.353 65 H HN 0.628 nan 8.280 nan 0.000 0.480 66 R N -0.273 120.342 120.500 0.193 0.000 2.236 66 R HA 0.006 4.347 4.340 0.002 0.000 0.208 66 R C 2.017 178.305 176.300 -0.020 0.000 1.036 66 R CA 1.134 57.262 56.100 0.047 0.000 1.001 66 R CB -0.010 30.343 30.300 0.088 0.000 0.896 66 R HN 0.323 nan 8.270 nan 0.000 0.464 67 L N 0.486 121.710 121.223 0.002 0.000 2.240 67 L HA 0.118 4.459 4.340 0.002 0.000 0.211 67 L C 2.505 179.333 176.870 -0.069 0.000 1.106 67 L CA 1.286 56.113 54.840 -0.022 0.000 0.793 67 L CB -0.715 41.343 42.059 -0.001 0.000 0.927 67 L HN 0.180 nan 8.230 nan 0.000 0.446 68 G N 0.416 109.158 108.800 -0.098 0.000 2.532 68 G HA2 -0.222 3.739 3.960 0.002 0.000 0.222 68 G HA3 -0.222 3.739 3.960 0.002 0.000 0.222 68 G C 1.264 176.022 174.900 -0.237 0.000 1.102 68 G CA 0.704 45.695 45.100 -0.183 0.000 0.742 68 G HN 0.250 nan 8.290 nan 0.000 0.577 69 L N -0.185 120.924 121.223 -0.190 0.000 2.700 69 L HA 0.517 4.858 4.340 0.002 0.000 0.234 69 L C 0.682 177.479 176.870 -0.123 0.000 1.156 69 L CA -0.582 54.141 54.840 -0.194 0.000 0.946 69 L CB -0.025 41.920 42.059 -0.190 0.000 1.216 69 L HN 0.146 nan 8.230 nan 0.000 0.493 70 I N 1.497 122.013 120.570 -0.090 0.000 2.498 70 I HA 0.349 4.520 4.170 0.002 0.000 0.301 70 I C -1.992 174.099 176.117 -0.042 0.000 0.984 70 I CA -2.130 59.143 61.300 -0.045 0.000 1.204 70 I CB 2.136 40.117 38.000 -0.033 0.000 1.362 70 I HN -0.034 nan 8.210 nan 0.000 0.471 71 P HA 0.290 nan 4.420 nan 0.000 0.280 71 P C -1.390 175.918 177.300 0.013 0.000 1.244 71 P CA -0.049 63.047 63.100 -0.007 0.000 0.784 71 P CB 1.012 32.713 31.700 0.001 0.000 0.913 72 L N 1.277 122.515 121.223 0.025 0.000 2.350 72 L HA 0.445 4.786 4.340 0.002 0.000 0.260 72 L C 0.460 177.361 176.870 0.051 0.000 1.015 72 L CA -1.216 53.654 54.840 0.051 0.000 0.821 72 L CB 2.082 44.173 42.059 0.054 0.000 1.370 72 L HN 0.297 nan 8.230 nan 0.000 0.416 73 Q N 0.155 119.994 119.800 0.065 0.000 2.354 73 Q HA 0.281 4.623 4.340 0.002 0.000 0.244 73 Q C -0.409 175.604 176.000 0.021 0.000 0.969 73 Q CA 0.323 56.139 55.803 0.022 0.000 0.885 73 Q CB 1.307 30.031 28.738 -0.024 0.000 1.241 73 Q HN 0.536 nan 8.270 nan 0.000 0.461 74 S N 2.787 118.488 115.700 0.003 0.000 2.828 74 S HA 0.143 4.614 4.470 0.002 0.000 0.240 74 S C 0.122 174.715 174.600 -0.011 0.000 0.912 74 S CA -0.386 57.818 58.200 0.007 0.000 1.100 74 S CB -0.052 63.164 63.200 0.025 0.000 1.271 74 S HN 0.867 nan 8.310 nan 0.000 0.476 75 M N 1.601 121.188 119.600 -0.022 0.000 2.062 75 M HA -0.012 4.470 4.480 0.002 0.000 0.259 75 M C 0.707 176.992 176.300 -0.025 0.000 1.076 75 M CA 1.867 57.151 55.300 -0.026 0.000 1.122 75 M CB -0.019 32.559 32.600 -0.037 0.000 1.312 75 M HN 0.064 nan 8.290 nan 0.000 0.412 76 D N 0.941 121.327 120.400 -0.025 0.000 2.348 76 D HA -0.042 4.599 4.640 0.002 0.000 0.248 76 D C 1.653 177.934 176.300 -0.030 0.000 1.142 76 D CA 0.265 54.251 54.000 -0.023 0.000 0.904 76 D CB -0.273 40.517 40.800 -0.016 0.000 0.901 76 D HN 0.375 nan 8.370 nan 0.000 0.523 77 I N 0.862 121.412 120.570 -0.034 0.000 2.315 77 I HA -0.246 3.925 4.170 0.002 0.000 0.251 77 I C 1.936 177.999 176.117 -0.090 0.000 1.125 77 I CA 1.301 62.567 61.300 -0.057 0.000 1.392 77 I CB -0.405 37.560 38.000 -0.058 0.000 1.065 77 I HN 0.096 nan 8.210 nan 0.000 0.424 78 E N 0.178 120.337 120.200 -0.069 0.000 2.511 78 E HA -0.137 4.214 4.350 0.002 0.000 0.196 78 E C 1.130 177.692 176.600 -0.065 0.000 1.066 78 E CA 0.075 56.431 56.400 -0.073 0.000 0.871 78 E CB 0.117 29.789 29.700 -0.046 0.000 0.863 78 E HN 0.572 nan 8.360 nan 0.000 0.520 79 Q N 0.745 120.512 119.800 -0.056 0.000 2.324 79 Q HA 0.222 4.563 4.340 0.002 0.000 0.373 79 Q C -0.736 175.236 176.000 -0.047 0.000 0.909 79 Q CA -0.318 55.460 55.803 -0.041 0.000 1.135 79 Q CB 0.345 29.069 28.738 -0.024 0.000 1.313 79 Q HN 0.011 nan 8.270 nan 0.000 0.417 80 L N -0.854 120.321 121.223 -0.081 0.000 2.350 80 L HA 0.656 4.997 4.340 0.002 0.000 0.260 80 L C -1.289 175.506 176.870 -0.126 0.000 1.015 80 L CA -0.581 54.208 54.840 -0.085 0.000 0.821 80 L CB 2.434 44.441 42.059 -0.087 0.000 1.370 80 L HN 0.278 nan 8.230 nan 0.000 0.416 81 E N 0.526 120.666 120.200 -0.101 0.000 2.264 81 E HA 0.413 4.764 4.350 0.002 0.000 0.260 81 E C -1.574 174.938 176.600 -0.147 0.000 0.961 81 E CA -0.778 55.562 56.400 -0.100 0.000 0.834 81 E CB 1.323 31.016 29.700 -0.012 0.000 1.230 81 E HN 0.579 nan 8.360 nan 0.000 0.412 82 Y N 0.715 120.976 120.300 -0.064 0.000 2.316 82 Y HA 0.096 4.646 4.550 0.001 0.000 0.331 82 Y C 1.386 177.242 175.900 -0.072 0.000 1.083 82 Y CA -0.077 57.972 58.100 -0.085 0.000 1.206 82 Y CB 1.621 40.012 38.460 -0.116 0.000 1.195 82 Y HN 0.506 nan 8.280 nan 0.000 0.497 83 S N 2.782 118.555 115.700 0.122 0.000 2.354 83 S HA -0.253 4.218 4.470 0.002 0.000 0.219 83 S C 2.053 176.667 174.600 0.023 0.000 1.035 83 S CA 1.798 60.040 58.200 0.070 0.000 1.037 83 S CB -0.311 62.944 63.200 0.092 0.000 0.956 83 S HN 0.833 nan 8.310 nan 0.000 0.428 84 R N 1.342 121.846 120.500 0.007 0.000 2.316 84 R HA -0.197 4.144 4.340 0.002 0.000 0.257 84 R C 0.800 177.038 176.300 -0.103 0.000 1.198 84 R CA 1.892 57.962 56.100 -0.050 0.000 1.026 84 R CB -0.669 29.586 30.300 -0.075 0.000 0.872 84 R HN 0.281 nan 8.270 nan 0.000 0.482 85 D N 0.298 120.658 120.400 -0.067 0.000 2.271 85 D HA 0.046 4.687 4.640 0.002 0.000 0.206 85 D C 0.356 176.481 176.300 -0.291 0.000 0.967 85 D CA 0.200 54.110 54.000 -0.150 0.000 0.867 85 D CB -0.143 40.641 40.800 -0.026 0.000 0.960 85 D HN 0.170 nan 8.370 nan 0.000 0.509 86 C N 0.762 119.975 119.300 -0.145 0.000 2.679 86 C HA 0.002 4.463 4.460 0.002 0.000 0.417 86 C C 0.954 175.876 174.990 -0.113 0.000 1.302 86 C CA -0.336 58.652 59.018 -0.050 0.000 1.973 86 C CB -0.782 26.982 27.740 0.040 0.000 2.715 86 C HN 0.153 nan 8.230 nan 0.000 0.628 87 F N 3.311 123.275 119.950 0.024 0.000 2.696 87 F HA 0.177 4.704 4.527 -0.001 0.000 0.296 87 F C 1.568 177.379 175.800 0.019 0.000 1.181 87 F CA -0.564 57.448 58.000 0.019 0.000 1.411 87 F CB -1.205 37.803 39.000 0.014 0.000 1.014 87 F HN 0.638 nan 8.300 nan 0.000 0.512 88 C N -0.878 118.527 119.300 0.174 0.000 2.480 88 C HA 0.482 4.943 4.460 0.002 0.000 0.358 88 C C 0.721 175.759 174.990 0.081 0.000 1.309 88 C CA -1.203 57.891 59.018 0.126 0.000 2.465 88 C CB 0.675 28.476 27.740 0.102 0.000 2.379 88 C HN 0.605 nan 8.230 nan 0.000 0.642 89 E N 0.894 121.126 120.200 0.054 0.000 2.349 89 E HA 0.150 4.501 4.350 0.002 0.000 0.262 89 E C 0.254 176.851 176.600 -0.004 0.000 1.088 89 E CA 0.015 56.429 56.400 0.023 0.000 0.899 89 E CB 0.500 30.207 29.700 0.011 0.000 1.044 89 E HN 0.816 nan 8.360 nan 0.000 0.420 90 D N 0.240 120.618 120.400 -0.036 0.000 3.852 90 D HA -0.271 4.370 4.640 0.002 0.000 0.164 90 D C -0.232 176.064 176.300 -0.007 0.000 0.807 90 D CA 1.953 55.903 54.000 -0.083 0.000 0.906 90 D CB -0.814 39.840 40.800 -0.244 0.000 0.424 90 D HN 0.651 nan 8.370 nan 0.000 0.365 91 H N -0.369 118.723 119.070 0.036 0.000 2.496 91 H HA 0.564 5.124 4.556 0.006 0.000 0.342 91 H C 0.746 176.095 175.328 0.035 0.000 1.170 91 H CA -0.055 56.014 56.048 0.036 0.000 1.274 91 H CB 0.947 30.730 29.762 0.034 0.000 1.538 91 H HN 0.707 nan 8.280 nan 0.000 0.542 92 C N -0.772 118.647 119.300 0.198 0.000 3.274 92 C HA 0.365 4.826 4.460 0.002 0.000 0.371 92 C C 0.471 175.498 174.990 0.062 0.000 2.432 92 C CA -0.684 58.414 59.018 0.132 0.000 1.291 92 C CB 0.703 28.505 27.740 0.102 0.000 2.851 92 C HN 0.719 nan 8.230 nan 0.000 0.456 93 D N -0.408 120.016 120.400 0.041 0.000 2.339 93 D HA 0.129 4.770 4.640 0.002 0.000 0.217 93 D C 1.404 177.713 176.300 0.015 0.000 1.050 93 D CA 0.304 54.311 54.000 0.012 0.000 0.856 93 D CB 0.015 40.820 40.800 0.009 0.000 0.922 93 D HN 0.546 nan 8.370 nan 0.000 0.518 94 K N -0.089 120.330 120.400 0.032 0.000 2.361 94 K HA 0.053 4.374 4.320 0.002 0.000 0.196 94 K C 0.824 177.434 176.600 0.016 0.000 1.039 94 K CA 0.654 56.958 56.287 0.029 0.000 1.001 94 K CB 0.322 32.852 32.500 0.051 0.000 0.795 94 K HN 0.371 nan 8.250 nan 0.000 0.495 95 C N -1.493 117.819 119.300 0.019 0.000 3.596 95 C HA 0.485 4.946 4.460 0.002 0.000 0.268 95 C C -0.053 174.941 174.990 0.005 0.000 1.912 95 C CA -0.328 58.694 59.018 0.007 0.000 1.721 95 C CB -0.684 27.079 27.740 0.038 0.000 3.328 95 C HN 0.170 nan 8.230 nan 0.000 0.500 96 S N -0.262 115.434 115.700 -0.007 0.000 2.611 96 S HA 0.828 5.300 4.470 0.002 0.000 0.268 96 S C -1.815 172.750 174.600 -0.058 0.000 1.156 96 S CA -0.303 57.879 58.200 -0.030 0.000 0.817 96 S CB 1.665 64.830 63.200 -0.058 0.000 1.122 96 S HN 0.927 nan 8.310 nan 0.000 0.466 97 V N 1.137 121.004 119.914 -0.078 0.000 2.852 97 V HA 0.538 4.659 4.120 0.002 0.000 0.300 97 V C -1.166 174.875 176.094 -0.089 0.000 1.205 97 V CA -0.568 61.692 62.300 -0.067 0.000 0.940 97 V CB 1.963 33.769 31.823 -0.028 0.000 1.047 97 V HN 0.927 nan 8.190 nan 0.000 0.429 98 V N 6.232 126.087 119.914 -0.099 0.000 2.435 98 V HA 0.604 4.725 4.120 0.002 0.000 0.290 98 V C -0.104 175.952 176.094 -0.064 0.000 1.030 98 V CA -0.330 61.911 62.300 -0.099 0.000 0.881 98 V CB 1.573 33.322 31.823 -0.123 0.000 0.983 98 V HN 0.683 nan 8.190 nan 0.000 0.445 99 L N 3.059 124.255 121.223 -0.044 0.000 2.235 99 L HA 0.870 5.211 4.340 0.002 0.000 0.260 99 L C -0.225 176.634 176.870 -0.018 0.000 1.025 99 L CA -0.679 54.141 54.840 -0.034 0.000 0.836 99 L CB 2.146 44.186 42.059 -0.031 0.000 1.395 99 L HN 0.422 nan 8.230 nan 0.000 0.443 100 T N 1.096 115.640 114.554 -0.015 0.000 2.909 100 T HA 0.698 5.050 4.350 0.002 0.000 0.299 100 T C -1.463 173.237 174.700 0.001 0.000 1.073 100 T CA -0.377 61.720 62.100 -0.005 0.000 0.999 100 T CB 2.478 71.342 68.868 -0.006 0.000 1.098 100 T HN 0.368 nan 8.240 nan 0.000 0.477 101 L N 2.520 123.748 121.223 0.008 0.000 2.436 101 L HA 0.585 4.926 4.340 0.002 0.000 0.268 101 L C -1.403 175.479 176.870 0.020 0.000 0.974 101 L CA -0.166 54.683 54.840 0.015 0.000 0.826 101 L CB 2.079 44.148 42.059 0.017 0.000 1.291 101 L HN 0.630 nan 8.230 nan 0.000 0.406 102 Q N 3.800 123.616 119.800 0.028 0.000 2.275 102 Q HA 0.871 5.212 4.340 0.002 0.000 0.266 102 Q C -1.343 174.693 176.000 0.060 0.000 1.002 102 Q CA -0.534 55.292 55.803 0.038 0.000 0.761 102 Q CB 2.331 31.088 28.738 0.032 0.000 1.255 102 Q HN 0.768 nan 8.270 nan 0.000 0.446 103 A N 2.142 125.009 122.820 0.079 0.000 2.602 103 A HA 0.903 5.224 4.320 0.002 0.000 0.290 103 A C -2.122 175.570 177.584 0.180 0.000 1.114 103 A CA -0.562 51.542 52.037 0.111 0.000 0.683 103 A CB 1.717 20.764 19.000 0.077 0.000 1.281 103 A HN 0.546 nan 8.150 nan 0.000 0.416 104 F N 0.382 120.333 119.950 0.001 0.000 2.623 104 F HA 0.614 5.142 4.527 0.002 0.000 0.323 104 F C 0.081 175.880 175.800 -0.001 0.000 1.158 104 F CA -0.498 57.501 58.000 -0.002 0.000 1.030 104 F CB 0.932 39.932 39.000 0.000 0.000 1.280 104 F HN 1.032 nan 8.300 nan 0.000 0.474 105 G N 3.815 112.381 108.800 -0.391 0.000 2.442 105 G HA2 0.390 4.351 3.960 0.002 0.000 0.249 105 G HA3 0.390 4.351 3.960 0.002 0.000 0.249 105 G C -0.158 174.301 174.900 -0.735 0.000 1.263 105 G CA -0.013 44.813 45.100 -0.457 0.000 0.846 105 G HN 0.880 nan 8.290 nan 0.000 0.555 106 E N 0.703 120.663 120.200 -0.401 0.000 2.343 106 E HA 0.155 4.506 4.350 0.002 0.000 0.223 106 E C 2.199 178.678 176.600 -0.201 0.000 0.977 106 E CA 0.503 56.697 56.400 -0.343 0.000 1.027 106 E CB 0.056 29.639 29.700 -0.195 0.000 1.769 106 E HN 0.655 nan 8.360 nan 0.000 0.531 107 S N 0.480 116.103 115.700 -0.127 0.000 4.101 107 S HA -0.204 4.267 4.470 0.002 0.000 0.299 107 S C 0.988 175.538 174.600 -0.084 0.000 1.712 107 S CA 0.864 59.013 58.200 -0.085 0.000 1.432 107 S CB -0.099 63.060 63.200 -0.067 0.000 0.499 107 S HN 0.347 nan 8.310 nan 0.000 0.308 108 E N -0.107 120.059 120.200 -0.057 0.000 2.399 108 E HA 0.125 4.476 4.350 0.002 0.000 0.205 108 E C 0.949 177.524 176.600 -0.041 0.000 0.906 108 E CA 0.871 57.244 56.400 -0.045 0.000 0.998 108 E CB 0.345 30.027 29.700 -0.031 0.000 1.002 108 E HN 0.742 nan 8.360 nan 0.000 0.501 109 S N 0.644 116.321 115.700 -0.039 0.000 2.694 109 S HA 0.257 4.728 4.470 0.002 0.000 0.211 109 S C -0.226 174.356 174.600 -0.030 0.000 1.328 109 S CA -0.323 57.859 58.200 -0.029 0.000 1.236 109 S CB -0.007 63.180 63.200 -0.021 0.000 1.121 109 S HN -0.066 nan 8.310 nan 0.000 0.517 110 T N 2.274 116.805 114.554 -0.039 0.000 1.247 110 T HA -0.142 4.209 4.350 0.002 0.000 0.692 110 T C -0.050 174.625 174.700 -0.041 0.000 0.971 110 T CA 1.040 63.114 62.100 -0.042 0.000 3.665 110 T CB -1.148 67.699 68.868 -0.035 0.000 2.085 110 T HN 0.829 nan 8.240 nan 0.000 0.386 111 T N 5.939 120.461 114.554 -0.052 0.000 2.829 111 T HA 0.492 4.843 4.350 0.002 0.000 0.282 111 T C 0.490 175.170 174.700 -0.035 0.000 0.990 111 T CA -0.918 61.160 62.100 -0.036 0.000 1.028 111 T CB 1.352 70.186 68.868 -0.056 0.000 0.951 111 T HN 0.596 nan 8.240 nan 0.000 0.460 112 N N 0.518 119.220 118.700 0.003 0.000 2.476 112 N HA 0.593 5.334 4.740 0.002 0.000 0.275 112 N C -1.177 174.327 175.510 -0.010 0.000 1.190 112 N CA -0.801 52.210 53.050 -0.066 0.000 0.977 112 N CB 1.219 39.618 38.487 -0.147 0.000 1.200 112 N HN 0.254 nan 8.380 nan 0.000 0.515 113 V N 2.524 122.375 119.914 -0.105 0.000 2.407 113 V HA 0.367 4.488 4.120 0.002 0.000 0.291 113 V C -1.152 174.991 176.094 0.082 0.000 1.018 113 V CA -0.528 61.787 62.300 0.025 0.000 0.842 113 V CB 0.239 32.055 31.823 -0.013 0.000 0.996 113 V HN 0.551 nan 8.190 nan 0.000 0.426 114 Y N 1.686 121.980 120.300 -0.010 0.000 2.730 114 Y HA 0.415 4.966 4.550 0.002 0.000 0.325 114 Y C 1.768 177.664 175.900 -0.006 0.000 1.132 114 Y CA -0.631 57.464 58.100 -0.009 0.000 1.206 114 Y CB 1.160 39.616 38.460 -0.006 0.000 1.390 114 Y HN 0.546 nan 8.280 nan 0.000 0.555 115 S N 0.153 115.954 115.700 0.167 0.000 2.387 115 S HA -0.172 4.299 4.470 0.002 0.000 0.226 115 S C 1.846 176.487 174.600 0.068 0.000 1.026 115 S CA 1.397 59.646 58.200 0.082 0.000 0.972 115 S CB -0.389 62.849 63.200 0.063 0.000 0.814 115 S HN 0.704 nan 8.310 nan 0.000 0.477 116 K N 1.227 121.671 120.400 0.074 0.000 2.293 116 K HA -0.196 4.125 4.320 0.002 0.000 0.204 116 K C 0.083 176.693 176.600 0.015 0.000 1.045 116 K CA 1.847 58.143 56.287 0.014 0.000 0.933 116 K CB -0.449 32.009 32.500 -0.069 0.000 0.736 116 K HN 0.455 nan 8.250 nan 0.000 0.463 117 D N 0.662 121.087 120.400 0.042 0.000 2.342 117 D HA 0.093 4.735 4.640 0.002 0.000 0.221 117 D C 0.374 176.685 176.300 0.019 0.000 1.101 117 D CA -0.002 54.014 54.000 0.027 0.000 0.837 117 D CB -0.037 40.789 40.800 0.045 0.000 0.938 117 D HN 0.138 nan 8.370 nan 0.000 0.508 118 L N -0.252 120.981 121.223 0.018 0.000 2.475 118 L HA 0.339 4.680 4.340 0.002 0.000 0.250 118 L C 0.368 177.229 176.870 -0.016 0.000 1.224 118 L CA -0.429 54.413 54.840 0.004 0.000 0.821 118 L CB 0.636 42.698 42.059 0.004 0.000 1.141 118 L HN -0.271 nan 8.230 nan 0.000 0.494 119 V N 1.909 121.805 119.914 -0.029 0.000 2.559 119 V HA 0.257 4.378 4.120 0.002 0.000 0.289 119 V C -0.269 175.788 176.094 -0.063 0.000 1.036 119 V CA -0.504 61.770 62.300 -0.043 0.000 0.887 119 V CB 1.665 33.474 31.823 -0.023 0.000 1.022 119 V HN 0.412 nan 8.190 nan 0.000 0.442 120 I N 5.757 126.265 120.570 -0.103 0.000 2.662 120 I HA 0.032 4.203 4.170 0.002 0.000 0.285 120 I C 1.367 177.440 176.117 -0.073 0.000 1.161 120 I CA 0.796 62.031 61.300 -0.108 0.000 1.415 120 I CB 1.084 38.984 38.000 -0.166 0.000 1.385 120 I HN 0.326 nan 8.210 nan 0.000 0.552 121 V N 5.137 125.015 119.914 -0.059 0.000 2.825 121 V HA -0.078 4.043 4.120 0.002 0.000 0.246 121 V C 1.516 177.584 176.094 -0.043 0.000 1.068 121 V CA 0.976 63.249 62.300 -0.046 0.000 1.088 121 V CB 0.185 31.988 31.823 -0.034 0.000 0.733 121 V HN 0.927 nan 8.190 nan 0.000 0.468 122 S N 0.765 116.434 115.700 -0.051 0.000 2.634 122 S HA 0.078 4.549 4.470 0.002 0.000 0.261 122 S C 0.154 174.735 174.600 -0.031 0.000 1.271 122 S CA -0.257 57.920 58.200 -0.039 0.000 0.985 122 S CB 0.224 63.396 63.200 -0.046 0.000 0.968 122 S HN 0.517 nan 8.310 nan 0.000 0.568 123 N N 1.194 119.883 118.700 -0.018 0.000 2.402 123 N HA 0.135 4.876 4.740 0.002 0.000 0.259 123 N C 1.096 176.601 175.510 -0.008 0.000 1.167 123 N CA -0.317 52.727 53.050 -0.009 0.000 0.949 123 N CB -0.153 38.333 38.487 -0.001 0.000 1.212 123 N HN 0.654 nan 8.380 nan 0.000 0.493 124 L N 3.297 124.514 121.223 -0.009 0.000 2.079 124 L HA -0.192 4.149 4.340 0.002 0.000 0.210 124 L C 0.871 177.747 176.870 0.009 0.000 1.081 124 L CA 0.970 55.811 54.840 0.001 0.000 0.752 124 L CB -0.404 41.664 42.059 0.014 0.000 0.896 124 L HN 0.841 nan 8.230 nan 0.000 0.433 125 M N -1.314 118.291 119.600 0.008 0.000 2.879 125 M HA -0.177 4.305 4.480 0.002 0.000 0.210 125 M C 0.909 177.216 176.300 0.012 0.000 0.550 125 M CA 0.742 56.048 55.300 0.009 0.000 0.732 125 M CB -2.897 29.708 32.600 0.008 0.000 2.662 125 M HN 0.478 nan 8.290 nan 0.000 0.516 126 G N 1.428 110.239 108.800 0.018 0.000 2.273 126 G HA2 -0.298 3.663 3.960 0.002 0.000 0.280 126 G HA3 -0.298 3.663 3.960 0.002 0.000 0.280 126 G C 0.149 175.061 174.900 0.020 0.000 1.047 126 G CA 0.971 46.084 45.100 0.022 0.000 0.869 126 G HN 0.837 nan 8.290 nan 0.000 0.502 127 R N -1.456 119.059 120.500 0.025 0.000 2.828 127 R HA 0.641 4.982 4.340 0.002 0.000 0.264 127 R C -0.335 175.987 176.300 0.038 0.000 1.022 127 R CA -1.236 54.876 56.100 0.019 0.000 1.021 127 R CB 0.735 31.041 30.300 0.009 0.000 1.163 127 R HN 0.022 nan 8.270 nan 0.000 0.494 128 N N 0.823 119.530 118.700 0.011 0.000 2.420 128 N HA 0.319 5.060 4.740 0.002 0.000 0.262 128 N C -1.310 174.209 175.510 0.015 0.000 1.144 128 N CA -0.002 53.042 53.050 -0.010 0.000 0.952 128 N CB 0.226 38.679 38.487 -0.056 0.000 1.081 128 N HN 0.568 nan 8.380 nan 0.000 0.480 129 I N 1.228 121.844 120.570 0.076 0.000 2.667 129 I HA 0.285 4.456 4.170 0.002 0.000 0.291 129 I C -0.353 175.929 176.117 0.275 0.000 1.722 129 I CA 0.411 61.783 61.300 0.120 0.000 1.075 129 I CB 0.387 38.429 38.000 0.071 0.000 1.591 129 I HN 0.568 nan 8.210 nan 0.000 0.471 130 G N 6.103 115.033 108.800 0.218 0.000 2.600 130 G HA2 -0.097 3.864 3.960 0.002 0.000 0.251 130 G HA3 -0.097 3.864 3.960 0.002 0.000 0.251 130 G C -0.561 174.458 174.900 0.198 0.000 1.142 130 G CA 0.062 45.258 45.100 0.160 0.000 0.994 130 G HN 0.995 nan 8.290 nan 0.000 0.511 131 H N -0.080 118.990 119.070 -0.000 0.000 3.287 131 H HA 0.187 4.744 4.556 0.002 0.000 0.330 131 H C -2.552 172.776 175.328 -0.000 0.000 1.064 131 H CA -1.490 54.557 56.048 -0.002 0.000 1.544 131 H CB 2.445 32.205 29.762 -0.003 0.000 1.918 131 H HN 0.240 nan 8.280 nan 0.000 0.477 132 P HA -0.151 nan 4.420 nan 0.000 0.261 132 P C 0.239 177.584 177.300 0.075 0.000 1.140 132 P CA 0.957 64.103 63.100 0.076 0.000 0.757 132 P CB 0.540 32.270 31.700 0.050 0.000 0.735 133 I N 3.838 124.437 120.570 0.049 0.000 2.764 133 I HA 0.343 4.514 4.170 0.002 0.000 0.294 133 I C 0.690 176.823 176.117 0.025 0.000 1.045 133 I CA -0.326 60.991 61.300 0.030 0.000 1.340 133 I CB 0.468 38.479 38.000 0.018 0.000 1.436 133 I HN 0.187 nan 8.210 nan 0.000 0.567 134 I N 3.092 123.671 120.570 0.016 0.000 2.722 134 I HA 0.182 4.353 4.170 0.002 0.000 0.292 134 I C -0.418 175.704 176.117 0.008 0.000 1.267 134 I CA -0.359 60.950 61.300 0.015 0.000 1.036 134 I CB 1.941 39.947 38.000 0.010 0.000 1.281 134 I HN 0.695 nan 8.210 nan 0.000 0.423 135 Q N 1.461 121.268 119.800 0.011 0.000 2.028 135 Q HA 0.147 4.489 4.340 0.002 0.000 0.207 135 Q C 0.103 176.108 176.000 0.010 0.000 0.776 135 Q CA -0.508 55.299 55.803 0.008 0.000 1.015 135 Q CB 1.416 30.160 28.738 0.010 0.000 1.215 135 Q HN 0.634 nan 8.270 nan 0.000 0.445 136 D N 2.094 122.502 120.400 0.013 0.000 2.278 136 D HA -0.123 4.518 4.640 0.002 0.000 0.234 136 D C 0.980 177.284 176.300 0.006 0.000 1.344 136 D CA 0.718 54.728 54.000 0.017 0.000 0.892 136 D CB 1.027 41.842 40.800 0.024 0.000 1.204 136 D HN 0.074 nan 8.370 nan 0.000 0.489 137 K N 0.795 121.199 120.400 0.006 0.000 2.225 137 K HA -0.060 4.261 4.320 0.002 0.000 0.204 137 K C 1.681 178.275 176.600 -0.011 0.000 1.047 137 K CA 0.926 57.213 56.287 -0.001 0.000 0.970 137 K CB -0.723 31.778 32.500 0.002 0.000 0.939 137 K HN 0.483 nan 8.250 nan 0.000 0.472 138 E N 0.278 120.471 120.200 -0.011 0.000 2.265 138 E HA 0.037 4.388 4.350 0.002 0.000 0.196 138 E C 1.105 177.669 176.600 -0.061 0.000 0.996 138 E CA 1.243 57.627 56.400 -0.027 0.000 0.832 138 E CB -0.161 29.531 29.700 -0.014 0.000 0.756 138 E HN 0.634 nan 8.360 nan 0.000 0.491 139 G N -0.348 108.410 108.800 -0.069 0.000 2.870 139 G HA2 -0.114 3.847 3.960 0.002 0.000 0.216 139 G HA3 -0.114 3.847 3.960 0.002 0.000 0.216 139 G C -0.516 174.306 174.900 -0.130 0.000 0.973 139 G CA -0.283 44.759 45.100 -0.097 0.000 0.807 139 G HN 0.165 nan 8.290 nan 0.000 0.573 140 N N -0.052 118.564 118.700 -0.140 0.000 2.321 140 N HA 0.612 5.353 4.740 0.002 0.000 0.290 140 N C -0.623 174.896 175.510 0.014 0.000 1.212 140 N CA -0.208 52.718 53.050 -0.205 0.000 0.767 140 N CB 2.141 40.137 38.487 -0.818 0.000 1.494 140 N HN 0.344 nan 8.380 nan 0.000 0.479 141 G N 0.194 109.046 108.800 0.087 0.000 2.671 141 G HA2 0.513 4.475 3.960 0.002 0.000 0.318 141 G HA3 0.513 4.475 3.960 0.002 0.000 0.318 141 G C -0.102 174.883 174.900 0.141 0.000 1.250 141 G CA -0.405 44.757 45.100 0.104 0.000 1.028 141 G HN 0.439 nan 8.290 nan 0.000 0.501 142 V N 1.209 121.207 119.914 0.140 0.000 3.576 142 V HA -0.213 3.908 4.120 0.002 0.000 0.511 142 V C -0.175 175.975 176.094 0.094 0.000 0.682 142 V CA 0.041 62.392 62.300 0.085 0.000 2.064 142 V CB -0.037 31.814 31.823 0.048 0.000 2.487 142 V HN 1.159 nan 8.190 nan 0.000 0.511 143 L N 7.179 128.393 121.223 -0.015 0.000 2.315 143 L HA 0.412 4.754 4.340 0.002 0.000 0.278 143 L C 1.040 177.848 176.870 -0.103 0.000 1.088 143 L CA 0.069 54.816 54.840 -0.155 0.000 0.899 143 L CB 0.101 42.020 42.059 -0.234 0.000 1.277 143 L HN 0.562 nan 8.230 nan 0.000 0.431 144 I N 2.380 122.918 120.570 -0.055 0.000 2.074 144 I HA -0.273 3.898 4.170 0.002 0.000 0.238 144 I C 1.263 177.312 176.117 -0.113 0.000 1.037 144 I CA 1.671 62.934 61.300 -0.061 0.000 1.301 144 I CB -0.888 37.091 38.000 -0.034 0.000 1.016 144 I HN 0.832 nan 8.210 nan 0.000 0.400 145 C N -0.815 118.405 119.300 -0.133 0.000 3.253 145 C HA 0.540 5.001 4.460 0.002 0.000 0.362 145 C C -1.263 173.639 174.990 -0.147 0.000 1.487 145 C CA -1.045 57.880 59.018 -0.156 0.000 1.179 145 C CB 1.476 29.117 27.740 -0.165 0.000 1.660 145 C HN 0.393 nan 8.230 nan 0.000 0.438 146 K N 0.811 121.132 120.400 -0.132 0.000 2.395 146 K HA 0.863 5.184 4.320 0.002 0.000 0.247 146 K C -1.288 175.263 176.600 -0.081 0.000 0.973 146 K CA -0.512 55.710 56.287 -0.109 0.000 0.828 146 K CB 1.904 34.341 32.500 -0.105 0.000 1.272 146 K HN 0.662 nan 8.250 nan 0.000 0.439 147 L N 0.533 121.716 121.223 -0.067 0.000 2.309 147 L HA 0.605 4.946 4.340 0.002 0.000 0.261 147 L C 0.218 177.051 176.870 -0.062 0.000 1.021 147 L CA -1.111 53.696 54.840 -0.056 0.000 0.823 147 L CB 1.902 43.930 42.059 -0.052 0.000 1.366 147 L HN 0.570 nan 8.230 nan 0.000 0.423 148 R N 0.014 120.478 120.500 -0.060 0.000 3.149 148 R HA 0.304 4.645 4.340 0.002 0.000 0.213 148 R C 1.083 177.335 176.300 -0.081 0.000 1.639 148 R CA -0.624 55.440 56.100 -0.060 0.000 0.930 148 R CB 0.773 31.049 30.300 -0.040 0.000 2.313 148 R HN 0.566 nan 8.270 nan 0.000 0.533 149 K N -0.737 119.625 120.400 -0.064 0.000 2.026 149 K HA -0.046 4.275 4.320 0.002 0.000 0.208 149 K C 0.671 177.193 176.600 -0.130 0.000 1.048 149 K CA 1.894 58.129 56.287 -0.088 0.000 0.929 149 K CB -0.228 32.239 32.500 -0.055 0.000 0.713 149 K HN 0.578 nan 8.250 nan 0.000 0.439 150 G N 1.212 109.975 108.800 -0.061 0.000 4.904 150 G HA2 0.170 4.131 3.960 0.002 0.000 0.265 150 G HA3 0.170 4.131 3.960 0.002 0.000 0.265 150 G C -1.088 173.907 174.900 0.157 0.000 1.227 150 G CA -0.485 44.625 45.100 0.017 0.000 0.926 150 G HN 0.104 nan 8.290 nan 0.000 0.581 151 Q N 0.469 120.336 119.800 0.111 0.000 2.309 151 Q HA 0.531 4.872 4.340 0.002 0.000 0.264 151 Q C -1.001 175.143 176.000 0.238 0.000 1.008 151 Q CA -0.453 55.433 55.803 0.140 0.000 0.853 151 Q CB 2.657 31.422 28.738 0.045 0.000 1.314 151 Q HN 0.403 nan 8.270 nan 0.000 0.448 152 E N 1.207 121.512 120.200 0.176 0.000 2.293 152 E HA 0.396 4.747 4.350 0.002 0.000 0.270 152 E C -1.239 175.411 176.600 0.083 0.000 0.879 152 E CA -0.941 55.569 56.400 0.184 0.000 0.756 152 E CB 2.076 31.861 29.700 0.141 0.000 1.208 152 E HN 0.158 nan 8.360 nan 0.000 0.428 153 L N 2.470 123.735 121.223 0.071 0.000 2.289 153 L HA 0.395 4.736 4.340 0.002 0.000 0.285 153 L C -0.768 176.123 176.870 0.035 0.000 1.049 153 L CA -0.411 54.450 54.840 0.036 0.000 0.804 153 L CB 0.886 42.959 42.059 0.024 0.000 1.195 153 L HN 0.447 nan 8.230 nan 0.000 0.428 154 K N 4.637 125.049 120.400 0.020 0.000 2.521 154 K HA 0.718 5.039 4.320 0.002 0.000 0.248 154 K C -1.227 175.381 176.600 0.014 0.000 0.978 154 K CA -0.048 56.247 56.287 0.014 0.000 0.947 154 K CB 0.688 33.189 32.500 0.002 0.000 1.165 154 K HN 0.527 nan 8.250 nan 0.000 0.445 155 L N 0.887 122.119 121.223 0.015 0.000 2.251 155 L HA 0.658 4.999 4.340 0.002 0.000 0.244 155 L C -0.621 176.259 176.870 0.017 0.000 1.095 155 L CA -1.132 53.718 54.840 0.017 0.000 0.910 155 L CB 2.663 44.733 42.059 0.019 0.000 1.516 155 L HN 0.369 nan 8.230 nan 0.000 0.429 156 T N -0.631 113.936 114.554 0.022 0.000 3.201 156 T HA 0.325 4.676 4.350 0.002 0.000 0.338 156 T C -0.506 174.210 174.700 0.027 0.000 1.095 156 T CA -0.509 61.605 62.100 0.023 0.000 1.426 156 T CB 0.207 69.095 68.868 0.033 0.000 0.956 156 T HN 0.468 nan 8.240 nan 0.000 0.551 157 C N 1.239 120.548 119.300 0.015 0.000 2.470 157 C HA 0.796 5.257 4.460 0.002 0.000 0.350 157 C C 0.736 175.723 174.990 -0.004 0.000 1.341 157 C CA -0.665 58.363 59.018 0.018 0.000 2.440 157 C CB 0.384 28.131 27.740 0.012 0.000 2.295 157 C HN 0.639 nan 8.230 nan 0.000 0.645 158 V N 1.244 121.159 119.914 0.001 0.000 2.658 158 V HA 0.410 4.531 4.120 0.002 0.000 0.259 158 V C 0.408 176.508 176.094 0.010 0.000 0.933 158 V CA -0.182 62.090 62.300 -0.046 0.000 0.871 158 V CB 0.201 32.002 31.823 -0.036 0.000 1.062 158 V HN 1.120 nan 8.190 nan 0.000 0.479 159 A N 4.136 126.968 122.820 0.021 0.000 2.511 159 A HA 0.563 4.884 4.320 0.002 0.000 0.242 159 A C 0.417 178.066 177.584 0.108 0.000 1.069 159 A CA 0.352 52.440 52.037 0.084 0.000 0.763 159 A CB 0.377 19.427 19.000 0.083 0.000 1.001 159 A HN 0.746 nan 8.150 nan 0.000 0.498 160 K N 1.192 121.718 120.400 0.210 0.000 2.354 160 K HA 0.467 4.788 4.320 0.002 0.000 0.238 160 K C -0.364 176.309 176.600 0.122 0.000 1.068 160 K CA -0.950 55.429 56.287 0.154 0.000 0.925 160 K CB 1.170 33.769 32.500 0.165 0.000 1.286 160 K HN 0.640 nan 8.250 nan 0.000 0.500 161 K N 0.072 120.441 120.400 -0.051 0.000 2.218 161 K HA 0.382 4.703 4.320 0.002 0.000 0.276 161 K C -0.418 175.939 176.600 -0.405 0.000 1.022 161 K CA -0.141 56.005 56.287 -0.235 0.000 0.946 161 K CB 0.921 33.069 32.500 -0.587 0.000 1.000 161 K HN 0.779 nan 8.250 nan 0.000 0.468 162 G N 2.154 110.503 108.800 -0.751 0.000 2.554 162 G HA2 0.477 4.438 3.960 0.002 0.000 0.306 162 G HA3 0.477 4.438 3.960 0.002 0.000 0.306 162 G C -1.796 172.661 174.900 -0.739 0.000 1.320 162 G CA -0.917 43.420 45.100 -1.272 0.000 0.800 162 G HN 0.520 nan 8.290 nan 0.000 0.481 163 I N -1.643 118.688 120.570 -0.399 0.000 2.533 163 I HA 0.712 4.883 4.170 0.002 0.000 0.290 163 I C 1.309 177.580 176.117 0.256 0.000 1.056 163 I CA -0.252 61.084 61.300 0.060 0.000 1.057 163 I CB 1.125 39.135 38.000 0.016 0.000 1.240 163 I HN 1.137 nan 8.210 nan 0.000 0.423 164 A N 4.900 127.874 122.820 0.257 0.000 1.698 164 A HA -0.387 3.934 4.320 0.002 0.000 0.304 164 A C 1.957 179.648 177.584 0.179 0.000 3.354 164 A CA 2.819 54.967 52.037 0.186 0.000 0.884 164 A CB -1.230 17.836 19.000 0.111 0.000 0.798 164 A HN 0.844 nan 8.150 nan 0.000 0.543 165 K N -0.807 119.666 120.400 0.123 0.000 2.589 165 K HA -0.101 4.220 4.320 0.002 0.000 0.195 165 K C 1.712 178.401 176.600 0.148 0.000 1.040 165 K CA 1.158 57.504 56.287 0.099 0.000 0.950 165 K CB -0.067 32.464 32.500 0.051 0.000 0.781 165 K HN 0.736 nan 8.250 nan 0.000 0.486 166 E N -0.817 119.533 120.200 0.249 0.000 2.330 166 E HA 0.031 4.382 4.350 0.002 0.000 0.200 166 E C 0.013 176.918 176.600 0.508 0.000 0.922 166 E CA 0.226 56.828 56.400 0.338 0.000 0.935 166 E CB 0.695 30.564 29.700 0.282 0.000 0.917 166 E HN 0.294 nan 8.360 nan 0.000 0.491 167 H N -2.657 116.654 119.070 0.402 0.000 2.904 167 H HA 0.332 4.889 4.556 0.002 0.000 0.290 167 H C -1.606 173.786 175.328 0.107 0.000 1.437 167 H CA 0.313 56.458 56.048 0.162 0.000 1.147 167 H CB 1.329 31.117 29.762 0.043 0.000 1.824 167 H HN -0.067 nan 8.280 nan 0.000 0.505 168 A N 1.889 124.343 122.820 -0.610 0.000 2.606 168 A HA 0.108 4.429 4.320 0.002 0.000 0.290 168 A C 1.256 178.592 177.584 -0.413 0.000 1.174 168 A CA -0.050 51.857 52.037 -0.216 0.000 0.958 168 A CB -0.233 18.769 19.000 0.004 0.000 1.194 168 A HN 0.582 nan 8.150 nan 0.000 0.526 169 K N -1.155 118.668 120.400 -0.962 0.000 2.432 169 K HA -0.030 4.291 4.320 0.002 0.000 0.196 169 K C 0.528 176.825 176.600 -0.504 0.000 1.038 169 K CA 0.285 56.108 56.287 -0.774 0.000 0.986 169 K CB -0.059 31.869 32.500 -0.953 0.000 0.782 169 K HN 0.520 nan 8.250 nan 0.000 0.485 170 W N 2.770 123.967 121.300 -0.171 0.000 3.353 170 W HA 0.276 4.936 4.660 -0.001 0.000 0.304 170 W C 0.397 176.889 176.519 -0.045 0.000 1.273 170 W CA -0.356 56.945 57.345 -0.072 0.000 1.773 170 W CB -0.474 28.971 29.460 -0.026 0.000 1.095 170 W HN 0.116 nan 8.180 nan 0.000 0.676 171 G N 2.861 111.707 108.800 0.077 0.000 2.321 171 G HA2 0.064 4.025 3.960 0.002 0.000 0.237 171 G HA3 0.064 4.025 3.960 0.002 0.000 0.237 171 G C -1.691 173.242 174.900 0.055 0.000 1.282 171 G CA -0.324 44.810 45.100 0.058 0.000 0.886 171 G HN -0.045 nan 8.290 nan 0.000 0.528 172 P HA 0.277 nan 4.420 nan 0.000 0.290 172 P C 0.690 178.012 177.300 0.036 0.000 1.519 172 P CA 0.253 63.382 63.100 0.047 0.000 1.189 172 P CB 1.330 33.059 31.700 0.048 0.000 1.569 173 A N 0.502 123.342 122.820 0.033 0.000 2.010 173 A HA 0.635 4.956 4.320 0.002 0.000 0.210 173 A C 1.648 179.250 177.584 0.030 0.000 1.479 173 A CA 1.663 53.721 52.037 0.034 0.000 0.748 173 A CB -0.723 18.300 19.000 0.039 0.000 1.125 173 A HN 0.152 nan 8.150 nan 0.000 0.522 174 A N -1.408 121.425 122.820 0.023 0.000 1.266 174 A HA 0.196 4.517 4.320 0.002 0.000 0.297 174 A C 0.931 178.528 177.584 0.022 0.000 1.787 174 A CA 1.902 53.951 52.037 0.020 0.000 1.093 174 A CB -1.780 17.232 19.000 0.020 0.000 1.471 174 A HN 2.534 nan 8.150 nan 0.000 0.723 175 A N -0.944 121.893 122.820 0.029 0.000 2.500 175 A HA 0.642 4.963 4.320 0.002 0.000 0.288 175 A C -0.807 176.798 177.584 0.036 0.000 1.045 175 A CA 0.279 52.332 52.037 0.026 0.000 0.830 175 A CB 0.604 19.617 19.000 0.022 0.000 1.337 175 A HN 1.269 nan 8.150 nan 0.000 0.400 176 I N 2.573 123.164 120.570 0.034 0.000 2.362 176 I HA 0.302 4.473 4.170 0.002 0.000 0.289 176 I C 0.185 176.339 176.117 0.063 0.000 0.994 176 I CA -0.304 61.028 61.300 0.052 0.000 1.158 176 I CB 1.834 39.866 38.000 0.054 0.000 1.315 176 I HN 0.680 nan 8.210 nan 0.000 0.451 177 E N 6.331 126.583 120.200 0.087 0.000 2.349 177 E HA 0.580 4.931 4.350 0.002 0.000 0.265 177 E C -1.068 175.678 176.600 0.244 0.000 1.064 177 E CA -0.439 56.035 56.400 0.123 0.000 0.886 177 E CB 2.040 31.792 29.700 0.087 0.000 1.036 177 E HN 0.467 nan 8.360 nan 0.000 0.413 178 F N 0.548 120.514 119.950 0.027 0.000 2.725 178 F HA 0.283 4.811 4.527 0.002 0.000 0.311 178 F C -1.785 174.068 175.800 0.089 0.000 1.121 178 F CA -0.402 57.636 58.000 0.063 0.000 0.978 178 F CB 1.680 40.715 39.000 0.059 0.000 1.274 178 F HN 0.603 nan 8.300 nan 0.000 0.440 179 E N 4.005 124.295 120.200 0.149 0.000 2.419 179 E HA 0.338 4.689 4.350 0.002 0.000 0.285 179 E C -2.366 174.179 176.600 -0.092 0.000 1.079 179 E CA -0.678 55.772 56.400 0.083 0.000 0.864 179 E CB 2.067 31.742 29.700 -0.042 0.000 1.216 179 E HN 0.736 nan 8.360 nan 0.000 0.428 180 Y N 1.913 122.041 120.300 -0.287 0.000 2.399 180 Y HA 0.510 5.061 4.550 0.002 0.000 0.327 180 Y C -1.039 174.661 175.900 -0.334 0.000 1.111 180 Y CA -0.782 57.082 58.100 -0.394 0.000 1.047 180 Y CB 1.519 39.752 38.460 -0.379 0.000 1.259 180 Y HN 0.539 nan 8.280 nan 0.000 0.434 181 D N 5.266 125.522 120.400 -0.240 0.000 3.729 181 D HA -0.129 4.512 4.640 0.002 0.000 0.242 181 D C -1.950 174.185 176.300 -0.274 0.000 1.091 181 D CA 0.757 54.640 54.000 -0.195 0.000 1.096 181 D CB 0.328 41.041 40.800 -0.145 0.000 0.901 181 D HN 0.521 nan 8.370 nan 0.000 0.416 182 P HA -0.115 nan 4.420 nan 0.000 0.214 182 P C 0.710 177.758 177.300 -0.420 0.000 1.162 182 P CA 1.117 63.954 63.100 -0.438 0.000 0.879 182 P CB -0.082 31.268 31.700 -0.582 0.000 0.786 183 W N 0.073 121.283 121.300 -0.150 0.000 2.303 183 W HA 0.323 4.984 4.660 0.002 0.000 0.334 183 W C 1.252 177.655 176.519 -0.193 0.000 1.197 183 W CA -0.762 56.484 57.345 -0.164 0.000 1.262 183 W CB -0.873 28.510 29.460 -0.128 0.000 1.153 183 W HN -0.125 nan 8.180 nan 0.000 0.596 184 N N 1.850 120.526 118.700 -0.039 0.000 2.530 184 N HA -0.093 4.648 4.740 0.002 0.000 0.216 184 N C 1.053 176.549 175.510 -0.023 0.000 1.315 184 N CA 0.262 53.227 53.050 -0.142 0.000 0.858 184 N CB -0.161 38.108 38.487 -0.363 0.000 1.138 184 N HN 0.462 nan 8.380 nan 0.000 0.473 185 K N -0.409 120.032 120.400 0.069 0.000 2.127 185 K HA -0.199 4.122 4.320 0.002 0.000 0.212 185 K C 1.431 178.145 176.600 0.190 0.000 1.050 185 K CA 1.281 57.628 56.287 0.100 0.000 0.929 185 K CB -0.038 32.526 32.500 0.106 0.000 0.715 185 K HN 0.203 nan 8.250 nan 0.000 0.457 186 L N 0.698 122.038 121.223 0.194 0.000 2.291 186 L HA -0.023 4.318 4.340 0.002 0.000 0.214 186 L C 0.296 177.393 176.870 0.377 0.000 1.120 186 L CA 0.882 55.937 54.840 0.357 0.000 0.799 186 L CB -0.328 41.976 42.059 0.408 0.000 0.925 186 L HN 0.133 nan 8.230 nan 0.000 0.446 187 K N -0.116 120.390 120.400 0.178 0.000 3.851 187 K HA -0.219 4.102 4.320 0.002 0.000 0.284 187 K C 0.247 176.869 176.600 0.036 0.000 1.048 187 K CA 0.108 56.404 56.287 0.016 0.000 0.862 187 K CB -1.385 31.028 32.500 -0.145 0.000 1.439 187 K HN 0.397 nan 8.250 nan 0.000 0.446 188 H N -0.753 118.306 119.070 -0.019 0.000 2.586 188 H HA 0.085 4.642 4.556 0.002 0.000 0.273 188 H C 0.165 175.507 175.328 0.023 0.000 0.997 188 H CA 1.010 57.072 56.048 0.024 0.000 1.177 188 H CB 0.918 30.679 29.762 -0.001 0.000 1.471 188 H HN 0.402 nan 8.280 nan 0.000 0.538 189 T N -0.610 114.006 114.554 0.103 0.000 2.843 189 T HA 0.125 4.476 4.350 0.002 0.000 0.302 189 T C -1.176 173.599 174.700 0.126 0.000 1.232 189 T CA -0.962 61.216 62.100 0.129 0.000 1.009 189 T CB 2.960 71.956 68.868 0.213 0.000 1.254 189 T HN -0.029 nan 8.240 nan 0.000 0.504 190 D N 0.817 121.325 120.400 0.180 0.000 2.462 190 D HA 0.319 4.960 4.640 0.002 0.000 0.245 190 D C -0.561 175.969 176.300 0.382 0.000 1.122 190 D CA -0.455 53.655 54.000 0.183 0.000 0.864 190 D CB 0.420 41.299 40.800 0.130 0.000 1.098 190 D HN 0.270 nan 8.370 nan 0.000 0.541 191 Y N 1.641 121.995 120.300 0.089 0.000 2.469 191 Y HA 0.089 4.640 4.550 0.002 0.000 0.353 191 Y C 0.701 176.988 175.900 0.645 0.000 1.269 191 Y CA -0.554 57.727 58.100 0.302 0.000 1.504 191 Y CB 0.259 38.834 38.460 0.191 0.000 1.369 191 Y HN 0.453 nan 8.280 nan 0.000 0.654 192 W N 3.275 124.995 121.300 0.700 0.000 2.781 192 W HA 0.581 5.243 4.660 0.002 0.000 0.345 192 W C -1.656 175.149 176.519 0.476 0.000 1.085 192 W CA -1.083 56.545 57.345 0.472 0.000 1.198 192 W CB 1.092 30.704 29.460 0.253 0.000 1.423 192 W HN 0.513 nan 8.180 nan 0.000 0.532 193 Y N 0.159 120.549 120.300 0.150 0.000 2.965 193 Y HA 0.584 5.135 4.550 0.002 0.000 0.310 193 Y C 0.099 175.768 175.900 -0.384 0.000 1.480 193 Y CA -1.036 57.087 58.100 0.039 0.000 1.094 193 Y CB 1.623 40.153 38.460 0.118 0.000 1.377 193 Y HN 0.508 nan 8.280 nan 0.000 0.514 194 E N -1.274 118.837 120.200 -0.150 0.000 2.655 194 E HA 0.157 4.508 4.350 0.002 0.000 0.212 194 E C -0.274 176.218 176.600 -0.181 0.000 0.927 194 E CA 0.417 56.623 56.400 -0.324 0.000 1.406 194 E CB 1.140 30.794 29.700 -0.077 0.000 1.385 194 E HN 0.870 nan 8.360 nan 0.000 0.748 195 Q N -0.777 119.064 119.800 0.067 0.000 1.520 195 Q HA 0.005 4.347 4.340 0.002 0.000 0.147 195 Q C -1.072 175.100 176.000 0.287 0.000 0.507 195 Q CA -0.264 55.614 55.803 0.125 0.000 0.854 195 Q CB 0.212 28.975 28.738 0.043 0.000 0.887 195 Q HN -0.115 nan 8.270 nan 0.000 0.180 196 D N 1.697 122.220 120.400 0.205 0.000 2.441 196 D HA 0.124 4.765 4.640 0.002 0.000 0.221 196 D C 0.702 177.160 176.300 0.265 0.000 1.156 196 D CA 0.287 54.411 54.000 0.207 0.000 0.896 196 D CB 1.264 42.146 40.800 0.138 0.000 1.028 196 D HN 0.328 nan 8.370 nan 0.000 0.509 197 S N 2.533 118.374 115.700 0.235 0.000 2.484 197 S HA -0.220 4.251 4.470 0.002 0.000 0.250 197 S C 1.309 176.126 174.600 0.363 0.000 0.995 197 S CA 1.553 59.925 58.200 0.288 0.000 0.967 197 S CB 0.177 63.368 63.200 -0.015 0.000 0.752 197 S HN 0.447 nan 8.310 nan 0.000 0.517 198 A N -0.444 122.520 122.820 0.240 0.000 2.427 198 A HA 0.501 4.822 4.320 0.002 0.000 0.225 198 A C 1.597 179.312 177.584 0.218 0.000 1.257 198 A CA -0.179 52.007 52.037 0.247 0.000 0.985 198 A CB 0.169 19.265 19.000 0.160 0.000 1.136 198 A HN 0.428 nan 8.150 nan 0.000 0.538 199 K N 0.312 120.817 120.400 0.175 0.000 2.458 199 K HA 0.161 4.482 4.320 0.002 0.000 0.194 199 K C 1.352 178.049 176.600 0.161 0.000 1.024 199 K CA 0.435 56.806 56.287 0.141 0.000 1.108 199 K CB 0.231 32.791 32.500 0.099 0.000 0.846 199 K HN 0.628 nan 8.250 nan 0.000 0.518 200 E N -0.785 119.552 120.200 0.229 0.000 2.110 200 E HA 0.009 4.360 4.350 0.002 0.000 0.193 200 E C -0.194 176.542 176.600 0.227 0.000 0.950 200 E CA 0.121 56.631 56.400 0.182 0.000 0.840 200 E CB 0.230 30.037 29.700 0.177 0.000 0.809 200 E HN 0.135 nan 8.360 nan 0.000 0.465 201 W N 1.614 123.000 121.300 0.142 0.000 2.030 201 W HA 0.283 4.944 4.660 0.002 0.000 0.360 201 W C -1.855 174.700 176.519 0.059 0.000 1.370 201 W CA -1.122 56.268 57.345 0.074 0.000 1.433 201 W CB -0.362 29.102 29.460 0.007 0.000 1.204 201 W HN 0.092 nan 8.180 nan 0.000 0.649 202 P HA 0.285 nan 4.420 nan 0.000 0.297 202 P C -2.024 175.315 177.300 0.065 0.000 1.287 202 P CA -1.190 62.001 63.100 0.151 0.000 1.085 202 P CB 1.681 33.450 31.700 0.115 0.000 1.558 203 Q N 0.563 120.360 119.800 -0.005 0.000 2.278 203 Q HA 0.502 4.843 4.340 0.002 0.000 0.257 203 Q C -0.307 175.594 176.000 -0.166 0.000 0.928 203 Q CA -0.470 55.258 55.803 -0.126 0.000 0.932 203 Q CB 0.700 29.375 28.738 -0.106 0.000 1.221 203 Q HN 0.542 nan 8.270 nan 0.000 0.434 204 S N 2.722 118.281 115.700 -0.235 0.000 2.600 204 S HA 0.086 4.557 4.470 0.002 0.000 0.265 204 S C 0.821 175.297 174.600 -0.208 0.000 1.325 204 S CA -0.531 57.555 58.200 -0.190 0.000 1.002 204 S CB 1.450 64.526 63.200 -0.207 0.000 0.921 204 S HN 0.856 nan 8.310 nan 0.000 0.554 205 K N 1.350 121.665 120.400 -0.142 0.000 2.026 205 K HA -0.158 4.163 4.320 0.002 0.000 0.208 205 K C 1.076 177.533 176.600 -0.239 0.000 1.048 205 K CA 1.653 57.830 56.287 -0.183 0.000 0.929 205 K CB -0.521 31.903 32.500 -0.127 0.000 0.713 205 K HN 0.576 nan 8.250 nan 0.000 0.439 206 N N 0.246 118.870 118.700 -0.127 0.000 2.659 206 N HA -0.192 4.549 4.740 0.002 0.000 0.199 206 N C 0.723 176.081 175.510 -0.253 0.000 1.116 206 N CA 0.803 53.790 53.050 -0.105 0.000 0.940 206 N CB -0.656 37.715 38.487 -0.193 0.000 0.962 206 N HN 0.282 nan 8.380 nan 0.000 0.451 207 C N -0.744 118.320 119.300 -0.394 0.000 2.799 207 C HA 0.176 4.637 4.460 0.002 0.000 0.267 207 C C 2.167 177.072 174.990 -0.142 0.000 1.257 207 C CA -0.553 58.129 59.018 -0.561 0.000 1.702 207 C CB -0.530 26.442 27.740 -1.280 0.000 1.934 207 C HN 0.450 nan 8.230 nan 0.000 0.594 208 E N 0.342 120.437 120.200 -0.175 0.000 2.031 208 E HA -0.165 4.186 4.350 0.002 0.000 0.193 208 E C 0.369 176.972 176.600 0.004 0.000 0.994 208 E CA 1.509 57.823 56.400 -0.145 0.000 0.800 208 E CB -0.070 29.365 29.700 -0.441 0.000 0.752 208 E HN 0.808 nan 8.360 nan 0.000 0.447 209 Y N 0.287 120.668 120.300 0.135 0.000 2.676 209 Y HA 0.366 4.917 4.550 0.002 0.000 0.331 209 Y C 0.107 176.117 175.900 0.184 0.000 1.128 209 Y CA -0.241 57.941 58.100 0.136 0.000 1.360 209 Y CB 0.102 38.616 38.460 0.091 0.000 1.176 209 Y HN -0.127 nan 8.280 nan 0.000 0.518 210 E N -0.340 120.046 120.200 0.310 0.000 2.433 210 E HA 0.241 4.592 4.350 0.002 0.000 0.278 210 E C -1.347 175.437 176.600 0.307 0.000 0.976 210 E CA -0.901 55.687 56.400 0.313 0.000 0.793 210 E CB 1.867 31.786 29.700 0.365 0.000 1.311 210 E HN 0.083 nan 8.360 nan 0.000 0.460 211 D N 0.614 121.135 120.400 0.202 0.000 2.268 211 D HA 0.340 4.981 4.640 0.002 0.000 0.249 211 D C -2.115 174.082 176.300 -0.170 0.000 1.008 211 D CA -1.493 52.544 54.000 0.062 0.000 0.939 211 D CB 1.817 42.626 40.800 0.014 0.000 1.170 211 D HN 0.097 nan 8.370 nan 0.000 0.468 212 P HA 0.092 nan 4.420 nan 0.000 0.310 212 P C -2.069 174.866 177.300 -0.609 0.000 1.309 212 P CA 0.030 62.600 63.100 -0.882 0.000 0.753 212 P CB 0.261 31.672 31.700 -0.482 0.000 1.491 213 P HA 0.213 nan 4.420 nan 0.000 0.300 213 P C -1.003 176.193 177.300 -0.173 0.000 1.397 213 P CA -0.056 62.871 63.100 -0.288 0.000 1.127 213 P CB -0.098 31.451 31.700 -0.251 0.000 1.572 214 N N 2.315 120.916 118.700 -0.164 0.000 2.620 214 N HA -0.179 4.562 4.740 0.002 0.000 0.293 214 N C 1.031 176.491 175.510 -0.083 0.000 1.178 214 N CA 1.105 54.094 53.050 -0.102 0.000 0.750 214 N CB -0.573 37.871 38.487 -0.070 0.000 0.949 214 N HN 0.365 nan 8.380 nan 0.000 0.555 215 E N -0.679 119.470 120.200 -0.085 0.000 2.399 215 E HA -0.357 3.994 4.350 0.002 0.000 0.231 215 E C 1.912 178.484 176.600 -0.047 0.000 1.124 215 E CA 1.972 58.331 56.400 -0.068 0.000 0.941 215 E CB -0.766 28.902 29.700 -0.054 0.000 0.790 215 E HN 0.663 nan 8.360 nan 0.000 0.461 216 G N 1.697 110.473 108.800 -0.040 0.000 2.503 216 G HA2 -0.266 3.695 3.960 0.002 0.000 0.221 216 G HA3 -0.266 3.695 3.960 0.002 0.000 0.221 216 G C 0.498 175.388 174.900 -0.015 0.000 1.131 216 G CA 1.208 46.293 45.100 -0.026 0.000 0.756 216 G HN 0.265 nan 8.290 nan 0.000 0.572 217 D N 0.854 121.244 120.400 -0.016 0.000 2.377 217 D HA 0.404 5.045 4.640 0.002 0.000 0.245 217 D C -1.860 174.453 176.300 0.023 0.000 1.196 217 D CA -1.083 52.917 54.000 0.001 0.000 0.962 217 D CB 0.559 41.355 40.800 -0.007 0.000 1.127 217 D HN 0.082 nan 8.370 nan 0.000 0.471 218 P HA 0.249 nan 4.420 nan 0.000 0.317 218 P C -0.431 176.973 177.300 0.173 0.000 1.307 218 P CA -0.729 62.420 63.100 0.081 0.000 0.749 218 P CB 0.380 32.113 31.700 0.055 0.000 1.377 219 F N 0.814 120.765 119.950 0.003 0.000 2.418 219 F HA 0.222 4.750 4.527 0.002 0.000 0.341 219 F C 0.357 176.221 175.800 0.107 0.000 1.120 219 F CA -1.137 56.882 58.000 0.033 0.000 1.232 219 F CB -0.263 38.750 39.000 0.023 0.000 1.175 219 F HN 0.135 nan 8.300 nan 0.000 0.569 220 D N 4.478 124.844 120.400 -0.058 0.000 2.317 220 D HA 0.021 4.662 4.640 0.002 0.000 0.252 220 D C 0.070 175.831 176.300 -0.899 0.000 1.174 220 D CA 0.003 53.825 54.000 -0.296 0.000 0.866 220 D CB 0.341 41.056 40.800 -0.143 0.000 1.127 220 D HN 0.641 nan 8.370 nan 0.000 0.467 221 Y N 1.543 121.432 120.300 -0.685 0.000 2.467 221 Y HA 0.379 4.930 4.550 0.002 0.000 0.250 221 Y C 1.659 177.338 175.900 -0.367 0.000 1.155 221 Y CA -0.556 57.088 58.100 -0.761 0.000 1.249 221 Y CB 0.566 38.815 38.460 -0.352 0.000 1.146 221 Y HN 0.168 nan 8.280 nan 0.000 0.524 222 K N 1.005 121.107 120.400 -0.498 0.000 2.464 222 K HA 0.416 4.737 4.320 0.002 0.000 0.206 222 K C 0.792 177.269 176.600 -0.205 0.000 1.186 222 K CA 0.121 56.188 56.287 -0.368 0.000 0.990 222 K CB 0.553 32.769 32.500 -0.474 0.000 1.003 222 K HN 0.244 nan 8.250 nan 0.000 0.562 223 A N 2.007 124.711 122.820 -0.195 0.000 2.630 223 A HA -0.144 4.177 4.320 0.002 0.000 0.231 223 A C -0.017 177.568 177.584 0.001 0.000 1.023 223 A CA 1.040 53.027 52.037 -0.083 0.000 0.773 223 A CB 0.107 19.058 19.000 -0.082 0.000 0.923 223 A HN 0.324 nan 8.150 nan 0.000 0.497 224 Q N -0.358 119.466 119.800 0.039 0.000 3.078 224 Q HA 0.692 5.033 4.340 0.002 0.000 0.348 224 Q C -0.681 175.356 176.000 0.062 0.000 0.861 224 Q CA -0.511 55.347 55.803 0.092 0.000 0.822 224 Q CB 1.876 30.656 28.738 0.069 0.000 1.395 224 Q HN 1.150 nan 8.270 nan 0.000 0.497 225 A N 0.833 123.677 122.820 0.039 0.000 2.330 225 A HA 0.651 4.972 4.320 0.002 0.000 0.327 225 A C -1.208 176.328 177.584 -0.081 0.000 1.155 225 A CA -0.349 51.645 52.037 -0.072 0.000 0.803 225 A CB 0.821 19.706 19.000 -0.192 0.000 1.208 225 A HN 0.516 nan 8.150 nan 0.000 0.477 226 D N 0.483 120.779 120.400 -0.173 0.000 2.601 226 D HA 0.737 5.378 4.640 0.002 0.000 0.230 226 D C -1.096 175.024 176.300 -0.300 0.000 1.106 226 D CA 0.545 54.498 54.000 -0.079 0.000 0.873 226 D CB 2.003 42.808 40.800 0.007 0.000 1.515 226 D HN 0.664 nan 8.370 nan 0.000 0.468 227 T N 0.489 114.960 114.554 -0.139 0.000 0.552 227 T HA -0.087 4.264 4.350 0.002 0.000 0.773 227 T C -1.224 173.140 174.700 -0.561 0.000 0.992 227 T CA -0.310 61.720 62.100 -0.116 0.000 4.070 227 T CB -1.153 67.711 68.868 -0.007 0.000 2.299 227 T HN 0.306 nan 8.240 nan 0.000 0.397 228 F N 2.937 122.929 119.950 0.070 0.000 2.653 228 F HA 0.468 4.996 4.527 0.002 0.000 0.327 228 F C -0.479 175.394 175.800 0.121 0.000 1.195 228 F CA -1.104 56.875 58.000 -0.034 0.000 0.993 228 F CB 1.246 40.058 39.000 -0.315 0.000 1.259 228 F HN 0.479 nan 8.300 nan 0.000 0.478 229 Y N 4.266 124.482 120.300 -0.140 0.000 2.436 229 Y HA 0.474 5.025 4.550 0.002 0.000 0.336 229 Y C 0.449 176.200 175.900 -0.248 0.000 1.049 229 Y CA -1.013 56.995 58.100 -0.153 0.000 1.294 229 Y CB 0.146 38.572 38.460 -0.057 0.000 1.179 229 Y HN 0.560 nan 8.280 nan 0.000 0.520 230 M N 1.715 121.105 119.600 -0.349 0.000 2.660 230 M HA 0.437 4.919 4.480 0.002 0.000 0.276 230 M C -0.810 175.269 176.300 -0.368 0.000 1.044 230 M CA -0.977 54.099 55.300 -0.374 0.000 0.901 230 M CB 2.203 34.426 32.600 -0.628 0.000 1.648 230 M HN 0.639 nan 8.290 nan 0.000 0.520 231 N N -0.284 118.273 118.700 -0.239 0.000 3.392 231 N HA 0.310 5.051 4.740 0.002 0.000 0.223 231 N C -2.287 173.264 175.510 0.068 0.000 1.137 231 N CA -0.217 52.813 53.050 -0.034 0.000 0.991 231 N CB 1.282 39.780 38.487 0.019 0.000 1.602 231 N HN 0.290 nan 8.380 nan 0.000 0.702 232 V N 2.291 122.296 119.914 0.151 0.000 2.547 232 V HA 0.477 4.598 4.120 0.002 0.000 0.299 232 V C -0.128 176.025 176.094 0.098 0.000 1.040 232 V CA -0.412 61.968 62.300 0.133 0.000 0.913 232 V CB 1.713 33.653 31.823 0.195 0.000 0.992 232 V HN 0.579 nan 8.190 nan 0.000 0.449 233 E N 2.023 122.266 120.200 0.071 0.000 2.179 233 E HA 0.511 4.862 4.350 0.002 0.000 0.275 233 E C -0.769 175.860 176.600 0.048 0.000 0.945 233 E CA -0.139 56.293 56.400 0.053 0.000 0.792 233 E CB 2.013 31.738 29.700 0.041 0.000 1.125 233 E HN 0.744 nan 8.360 nan 0.000 0.397 234 S N 1.872 117.597 115.700 0.041 0.000 2.578 234 S HA 0.272 4.743 4.470 0.002 0.000 0.301 234 S C 0.726 175.342 174.600 0.027 0.000 1.091 234 S CA -0.727 57.495 58.200 0.035 0.000 1.032 234 S CB 1.685 64.903 63.200 0.031 0.000 1.064 234 S HN 0.242 nan 8.310 nan 0.000 0.508 235 V N 2.299 122.227 119.914 0.022 0.000 2.649 235 V HA 0.329 4.450 4.120 0.002 0.000 0.248 235 V C 1.961 178.063 176.094 0.013 0.000 1.054 235 V CA 1.367 63.676 62.300 0.016 0.000 1.073 235 V CB -0.634 31.196 31.823 0.012 0.000 0.699 235 V HN 1.269 nan 8.190 nan 0.000 0.463 236 G N -0.402 108.405 108.800 0.013 0.000 3.272 236 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 236 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 236 G C 0.983 175.887 174.900 0.007 0.000 0.952 236 G CA 0.506 45.611 45.100 0.008 0.000 0.833 236 G HN 0.522 nan 8.290 nan 0.000 0.608 237 S N -0.284 115.424 115.700 0.013 0.000 2.522 237 S HA 0.557 5.028 4.470 0.002 0.000 0.227 237 S C 0.652 175.257 174.600 0.009 0.000 0.986 237 S CA 0.683 58.892 58.200 0.016 0.000 0.929 237 S CB 0.272 63.490 63.200 0.030 0.000 0.769 237 S HN 0.593 nan 8.310 nan 0.000 0.529 238 I N 1.152 121.726 120.570 0.007 0.000 2.785 238 I HA 0.373 4.544 4.170 0.002 0.000 0.293 238 I C -2.946 173.172 176.117 0.003 0.000 1.446 238 I CA -2.167 59.133 61.300 0.001 0.000 1.028 238 I CB 2.743 40.748 38.000 0.008 0.000 1.349 238 I HN -0.072 nan 8.210 nan 0.000 0.438 239 P HA 0.330 nan 4.420 nan 0.000 0.281 239 P C 0.777 178.081 177.300 0.006 0.000 1.281 239 P CA -0.430 62.671 63.100 0.002 0.000 0.811 239 P CB 0.901 32.598 31.700 -0.004 0.000 1.154 240 V N 0.663 120.585 119.914 0.013 0.000 2.239 240 V HA -0.392 3.729 4.120 0.002 0.000 0.246 240 V C 2.307 178.410 176.094 0.014 0.000 1.037 240 V CA 2.770 65.085 62.300 0.025 0.000 1.012 240 V CB -1.967 29.877 31.823 0.036 0.000 0.650 240 V HN 0.822 nan 8.190 nan 0.000 0.467 241 D N -0.247 120.151 120.400 -0.002 0.000 4.047 241 D HA -0.414 4.227 4.640 0.002 0.000 0.199 241 D C 1.810 178.093 176.300 -0.027 0.000 1.319 241 D CA 2.651 56.633 54.000 -0.030 0.000 0.865 241 D CB -0.590 40.191 40.800 -0.033 0.000 0.911 241 D HN 0.572 nan 8.370 nan 0.000 0.579 242 Q N 0.529 120.320 119.800 -0.015 0.000 2.167 242 Q HA -0.018 4.323 4.340 0.002 0.000 0.202 242 Q C 2.670 178.670 176.000 -0.001 0.000 0.970 242 Q CA 0.580 56.375 55.803 -0.013 0.000 0.855 242 Q CB -0.444 28.287 28.738 -0.012 0.000 0.911 242 Q HN 0.477 nan 8.270 nan 0.000 0.438 243 V N 0.876 120.797 119.914 0.012 0.000 2.245 243 V HA -0.230 3.892 4.120 0.002 0.000 0.233 243 V C 2.467 178.577 176.094 0.026 0.000 1.028 243 V CA 1.862 64.178 62.300 0.027 0.000 0.991 243 V CB -1.548 30.301 31.823 0.043 0.000 0.640 243 V HN 0.312 nan 8.190 nan 0.000 0.461 244 V N -0.035 119.903 119.914 0.039 0.000 2.353 244 V HA -0.292 3.829 4.120 0.002 0.000 0.260 244 V C 2.088 178.172 176.094 -0.018 0.000 1.091 244 V CA 2.737 65.049 62.300 0.019 0.000 1.088 244 V CB -1.088 30.698 31.823 -0.062 0.000 0.672 244 V HN 0.306 nan 8.190 nan 0.000 0.455 245 V N 1.787 121.681 119.914 -0.032 0.000 2.237 245 V HA -0.230 3.891 4.120 0.002 0.000 0.245 245 V C 2.970 179.052 176.094 -0.020 0.000 1.046 245 V CA 2.788 65.066 62.300 -0.037 0.000 1.007 245 V CB -0.992 30.809 31.823 -0.037 0.000 0.638 245 V HN 0.624 nan 8.190 nan 0.000 0.445 246 R N 0.818 121.311 120.500 -0.010 0.000 2.189 246 R HA -0.028 4.314 4.340 0.002 0.000 0.223 246 R C 2.384 178.685 176.300 0.002 0.000 1.092 246 R CA 1.125 57.222 56.100 -0.005 0.000 0.989 246 R CB -1.048 29.250 30.300 -0.004 0.000 0.876 246 R HN 0.537 nan 8.270 nan 0.000 0.457 247 G N 3.038 111.843 108.800 0.008 0.000 2.719 247 G HA2 -0.321 3.640 3.960 0.002 0.000 0.219 247 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 247 G C 1.453 176.357 174.900 0.006 0.000 1.234 247 G CA 1.428 46.536 45.100 0.014 0.000 0.788 247 G HN 0.235 nan 8.290 nan 0.000 0.619 248 I N 0.692 121.261 120.570 -0.001 0.000 2.229 248 I HA -0.231 3.940 4.170 0.002 0.000 0.250 248 I C 2.434 178.546 176.117 -0.008 0.000 1.096 248 I CA 1.662 62.957 61.300 -0.008 0.000 1.358 248 I CB -0.220 37.766 38.000 -0.023 0.000 1.047 248 I HN 0.255 nan 8.210 nan 0.000 0.422 249 D N 0.436 120.832 120.400 -0.007 0.000 2.113 249 D HA -0.120 4.521 4.640 0.002 0.000 0.206 249 D C 2.064 178.363 176.300 -0.002 0.000 0.979 249 D CA 2.056 56.051 54.000 -0.007 0.000 0.862 249 D CB -0.085 40.709 40.800 -0.011 0.000 1.013 249 D HN 0.216 nan 8.370 nan 0.000 0.455 250 T N 1.935 116.491 114.554 0.002 0.000 2.714 250 T HA -0.235 4.116 4.350 0.002 0.000 0.268 250 T C 1.909 176.611 174.700 0.004 0.000 1.036 250 T CA 1.309 63.413 62.100 0.006 0.000 1.148 250 T CB -0.438 68.437 68.868 0.011 0.000 0.856 250 T HN 0.104 nan 8.240 nan 0.000 0.462 251 L N 1.256 122.480 121.223 0.002 0.000 1.961 251 L HA -0.043 4.298 4.340 0.002 0.000 0.210 251 L C 2.652 179.521 176.870 -0.003 0.000 1.072 251 L CA 2.048 56.888 54.840 -0.000 0.000 0.749 251 L CB -1.292 40.766 42.059 -0.000 0.000 0.889 251 L HN 0.257 nan 8.230 nan 0.000 0.432 252 Q N -0.702 119.096 119.800 -0.004 0.000 2.217 252 Q HA -0.259 4.083 4.340 0.002 0.000 0.209 252 Q C 2.062 178.060 176.000 -0.004 0.000 0.988 252 Q CA 2.003 57.802 55.803 -0.006 0.000 0.878 252 Q CB -0.045 28.689 28.738 -0.008 0.000 0.909 252 Q HN 0.474 nan 8.270 nan 0.000 0.424 253 K N 0.217 120.615 120.400 -0.002 0.000 2.155 253 K HA -0.117 4.204 4.320 0.002 0.000 0.203 253 K C 1.661 178.260 176.600 -0.002 0.000 1.052 253 K CA 1.463 57.749 56.287 -0.001 0.000 0.948 253 K CB 0.092 32.594 32.500 0.003 0.000 0.728 253 K HN 0.406 nan 8.250 nan 0.000 0.448 254 K N 0.313 120.712 120.400 -0.003 0.000 2.404 254 K HA 0.088 4.409 4.320 0.002 0.000 0.194 254 K C 1.784 178.381 176.600 -0.005 0.000 1.023 254 K CA 0.171 56.455 56.287 -0.005 0.000 1.094 254 K CB 0.175 32.671 32.500 -0.007 0.000 0.841 254 K HN -0.179 nan 8.250 nan 0.000 0.523 255 V N 2.061 121.972 119.914 -0.004 0.000 2.239 255 V HA -0.238 3.883 4.120 0.002 0.000 0.242 255 V C 2.453 178.544 176.094 -0.004 0.000 1.038 255 V CA 1.835 64.132 62.300 -0.005 0.000 1.002 255 V CB -1.036 30.785 31.823 -0.005 0.000 0.641 255 V HN 0.430 nan 8.190 nan 0.000 0.449 256 A N 1.132 123.949 122.820 -0.004 0.000 1.875 256 A HA -0.438 3.883 4.320 0.002 0.000 0.271 256 A C 2.230 179.812 177.584 -0.004 0.000 2.691 256 A CA 3.614 55.649 52.037 -0.004 0.000 0.798 256 A CB -1.529 17.469 19.000 -0.003 0.000 0.820 256 A HN 0.906 nan 8.150 nan 0.000 0.572 257 S N -2.107 113.590 115.700 -0.005 0.000 2.517 257 S HA 0.363 4.834 4.470 0.002 0.000 0.214 257 S C 1.573 176.169 174.600 -0.007 0.000 0.991 257 S CA 0.660 58.857 58.200 -0.006 0.000 0.906 257 S CB -0.099 63.095 63.200 -0.009 0.000 0.789 257 S HN 0.507 nan 8.310 nan 0.000 0.513 258 I N 0.470 121.037 120.570 -0.006 0.000 3.035 258 I HA 0.139 4.310 4.170 0.002 0.000 0.271 258 I C 1.925 178.040 176.117 -0.004 0.000 1.190 258 I CA 0.381 61.678 61.300 -0.005 0.000 1.472 258 I CB 0.265 38.263 38.000 -0.005 0.000 1.116 258 I HN 0.287 nan 8.210 nan 0.000 0.443 259 L N 0.372 121.593 121.223 -0.003 0.000 2.202 259 L HA 0.007 4.348 4.340 0.002 0.000 0.205 259 L C 1.826 178.694 176.870 -0.002 0.000 1.083 259 L CA 1.528 56.366 54.840 -0.003 0.000 0.790 259 L CB -0.387 41.671 42.059 -0.003 0.000 0.942 259 L HN 0.222 nan 8.230 nan 0.000 0.452 260 L N -0.306 120.916 121.223 -0.003 0.000 2.375 260 L HA 0.396 4.737 4.340 0.002 0.000 0.215 260 L C 2.107 178.976 176.870 -0.003 0.000 1.108 260 L CA 1.607 56.446 54.840 -0.002 0.000 0.830 260 L CB -1.342 40.716 42.059 -0.002 0.000 0.959 260 L HN 0.115 nan 8.230 nan 0.000 0.457 261 A N -0.190 122.628 122.820 -0.004 0.000 2.206 261 A HA 0.117 4.438 4.320 0.002 0.000 0.211 261 A C 2.005 179.588 177.584 -0.003 0.000 1.158 261 A CA 1.005 53.040 52.037 -0.004 0.000 0.761 261 A CB -0.663 18.334 19.000 -0.006 0.000 0.801 261 A HN 0.545 nan 8.150 nan 0.000 0.473 262 L N -1.120 120.101 121.223 -0.002 0.000 1.973 262 L HA -0.129 4.212 4.340 0.002 0.000 0.208 262 L C 2.580 179.450 176.870 -0.001 0.000 1.073 262 L CA 1.577 56.416 54.840 -0.001 0.000 0.746 262 L CB -1.795 40.264 42.059 -0.001 0.000 0.891 262 L HN 0.266 nan 8.230 nan 0.000 0.433 263 T N 0.726 115.279 114.554 -0.001 0.000 2.082 263 T HA -0.386 3.965 4.350 0.002 0.000 0.180 263 T C 1.534 176.234 174.700 -0.000 0.000 1.782 263 T CA 2.449 64.549 62.100 -0.000 0.000 1.083 263 T CB -0.922 67.946 68.868 -0.000 0.000 0.848 263 T HN 0.498 nan 8.240 nan 0.000 0.395 264 Q N 0.632 120.432 119.800 -0.000 0.000 2.592 264 Q HA -0.012 4.329 4.340 0.002 0.000 0.219 264 Q C 1.900 177.899 176.000 -0.000 0.000 0.984 264 Q CA 1.198 57.001 55.803 -0.000 0.000 0.911 264 Q CB -0.427 28.311 28.738 -0.001 0.000 0.962 264 Q HN 0.557 nan 8.270 nan 0.000 0.532 265 M N -0.146 119.453 119.600 -0.001 0.000 2.653 265 M HA -0.011 4.470 4.480 0.002 0.000 0.259 265 M C 0.556 176.856 176.300 -0.000 0.000 1.244 265 M CA 0.402 55.702 55.300 -0.001 0.000 1.163 265 M CB 0.608 33.207 32.600 -0.001 0.000 1.309 265 M HN 0.131 nan 8.290 nan 0.000 0.509 266 D N 0.636 121.036 120.400 0.000 0.000 2.357 266 D HA -0.222 4.419 4.640 0.002 0.000 0.216 266 D C 1.534 177.834 176.300 0.001 0.000 0.973 266 D CA 1.196 55.197 54.000 0.000 0.000 0.912 266 D CB 0.027 40.828 40.800 0.000 0.000 0.900 266 D HN 0.472 nan 8.370 nan 0.000 0.501 267 Q N 0.100 119.900 119.800 0.001 0.000 2.096 267 Q HA -0.026 4.315 4.340 0.002 0.000 0.197 267 Q C 0.710 176.711 176.000 0.001 0.000 0.964 267 Q CA 0.839 56.643 55.803 0.001 0.000 0.838 267 Q CB 0.538 29.277 28.738 0.001 0.000 0.906 267 Q HN 0.082 nan 8.270 nan 0.000 0.444 268 D N 0.000 120.400 120.400 0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.002 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.800 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683