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 3gaf_1_E DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT XXXXXXXTPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQEL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.651 174.600 0.086 0.000 1.055 5 S CA 0.000 58.297 58.200 0.163 0.000 1.107 5 S CB 0.000 63.342 63.200 0.236 0.000 0.593 6 P HA 0.344 nan 4.420 nan 0.000 0.253 6 P C 0.005 177.081 177.300 -0.374 0.000 1.459 6 P CA -0.124 62.839 63.100 -0.227 0.000 0.908 6 P CB -0.589 30.933 31.700 -0.297 0.000 1.470 7 F N -0.303 119.583 119.950 -0.107 0.000 2.701 7 F HA 0.175 4.702 4.527 0.000 0.000 0.295 7 F C 1.203 176.801 175.800 -0.336 0.000 1.165 7 F CA -0.102 57.790 58.000 -0.180 0.000 1.399 7 F CB -0.397 38.500 39.000 -0.173 0.000 0.996 7 F HN 0.015 nan 8.300 nan 0.000 0.513 8 H N 0.115 119.207 119.070 0.035 0.000 2.621 8 H HA 0.400 4.956 4.556 0.000 0.000 0.360 8 H C -0.303 174.973 175.328 -0.085 0.000 1.163 8 H CA -0.828 55.211 56.048 -0.014 0.000 1.194 8 H CB 2.425 32.185 29.762 -0.004 0.000 1.649 8 H HN -0.148 nan 8.280 nan 0.000 0.532 9 L N 2.852 124.099 121.223 0.041 0.000 3.096 9 L HA 0.131 4.471 4.340 0.000 0.000 0.247 9 L C 0.015 176.856 176.870 -0.048 0.000 1.321 9 L CA -0.565 54.230 54.840 -0.074 0.000 1.044 9 L CB -1.056 40.885 42.059 -0.196 0.000 1.434 9 L HN 0.393 nan 8.230 nan 0.000 0.533 10 N N 1.123 119.810 118.700 -0.021 0.000 2.440 10 N HA 0.015 4.755 4.740 0.000 0.000 0.265 10 N C 0.317 175.799 175.510 -0.046 0.000 1.239 10 N CA 0.268 53.293 53.050 -0.041 0.000 0.909 10 N CB 0.682 39.142 38.487 -0.044 0.000 1.066 10 N HN 0.182 nan 8.380 nan 0.000 0.474 11 D N -1.317 119.051 120.400 -0.052 0.000 3.070 11 D HA -0.149 4.491 4.640 0.000 0.000 0.210 11 D C -0.404 175.864 176.300 -0.054 0.000 1.103 11 D CA 1.129 55.101 54.000 -0.047 0.000 0.980 11 D CB -0.978 39.803 40.800 -0.033 0.000 1.100 11 D HN 0.734 nan 8.370 nan 0.000 0.423 12 A N -0.121 122.657 122.820 -0.071 0.000 2.340 12 A HA 0.615 4.935 4.320 0.000 0.000 0.268 12 A C 0.254 177.784 177.584 -0.090 0.000 1.100 12 A CA -0.225 51.770 52.037 -0.070 0.000 0.803 12 A CB 1.040 19.989 19.000 -0.085 0.000 1.043 12 A HN 0.166 nan 8.150 nan 0.000 0.488 13 V N 1.475 121.353 119.914 -0.060 0.000 2.384 13 V HA 0.616 4.736 4.120 0.000 0.000 0.287 13 V C 0.329 176.421 176.094 -0.003 0.000 1.020 13 V CA -0.144 62.110 62.300 -0.077 0.000 0.850 13 V CB 1.121 32.932 31.823 -0.020 0.000 0.987 13 V HN 1.138 nan 8.190 nan 0.000 0.436 14 A N 6.456 129.282 122.820 0.010 0.000 2.310 14 A HA 0.794 5.114 4.320 0.000 0.000 0.304 14 A C -0.575 177.059 177.584 0.083 0.000 1.231 14 A CA -0.458 51.641 52.037 0.104 0.000 0.799 14 A CB 0.452 19.616 19.000 0.274 0.000 1.162 14 A HN 0.799 nan 8.150 nan 0.000 0.486 15 I N 3.141 123.757 120.570 0.078 0.000 2.337 15 I HA 0.278 4.448 4.170 0.000 0.000 0.291 15 I C -0.608 175.525 176.117 0.026 0.000 1.046 15 I CA -0.311 61.024 61.300 0.059 0.000 1.324 15 I CB 1.368 39.403 38.000 0.060 0.000 1.409 15 I HN 0.300 nan 8.210 nan 0.000 0.494 16 V N 5.240 125.152 119.914 -0.004 0.000 2.378 16 V HA 0.337 4.458 4.120 0.000 0.000 0.288 16 V C 0.369 176.445 176.094 -0.030 0.000 1.016 16 V CA -0.651 61.616 62.300 -0.055 0.000 0.840 16 V CB 1.614 33.359 31.823 -0.130 0.000 0.994 16 V HN 0.830 nan 8.190 nan 0.000 0.431 17 T N 0.562 115.101 114.554 -0.026 0.000 2.918 17 T HA 0.604 4.954 4.350 0.000 0.000 0.283 17 T C 1.028 175.719 174.700 -0.016 0.000 1.001 17 T CA 0.218 62.313 62.100 -0.008 0.000 1.041 17 T CB 1.505 70.375 68.868 0.002 0.000 1.028 17 T HN 1.909 nan 8.240 nan 0.000 0.511 18 G N 0.386 109.186 108.800 -0.000 0.000 2.249 18 G HA2 -0.036 3.924 3.960 0.000 0.000 0.273 18 G HA3 -0.036 3.924 3.960 0.000 0.000 0.273 18 G C 0.560 175.455 174.900 -0.009 0.000 1.036 18 G CA 0.044 45.144 45.100 0.001 0.000 0.824 18 G HN 1.566 nan 8.290 nan 0.000 0.504 19 A N -0.944 121.870 122.820 -0.012 0.000 2.507 19 A HA 0.779 5.099 4.320 0.000 0.000 0.270 19 A C 2.107 179.683 177.584 -0.012 0.000 1.318 19 A CA 1.126 53.148 52.037 -0.024 0.000 0.924 19 A CB -0.095 18.881 19.000 -0.039 0.000 1.061 19 A HN 1.648 nan 8.150 nan 0.000 0.516 20 A N -0.428 122.391 122.820 -0.002 0.000 1.969 20 A HA 0.508 4.828 4.320 0.000 0.000 0.218 20 A C 1.285 178.869 177.584 0.000 0.000 1.169 20 A CA 1.498 53.537 52.037 0.003 0.000 0.635 20 A CB -0.194 18.812 19.000 0.009 0.000 0.810 20 A HN 1.326 nan 8.150 nan 0.000 0.445 21 A N -3.766 119.052 122.820 -0.003 0.000 2.583 21 A HA 0.652 4.972 4.320 0.000 0.000 0.289 21 A C 0.957 178.536 177.584 -0.008 0.000 1.151 21 A CA 0.080 52.116 52.037 -0.003 0.000 0.695 21 A CB -0.140 18.861 19.000 0.001 0.000 1.290 21 A HN 2.015 nan 8.150 nan 0.000 0.419 22 G N -0.237 108.559 108.800 -0.006 0.000 2.614 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.303 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.303 22 G C 1.049 175.940 174.900 -0.015 0.000 1.270 22 G CA 0.816 45.912 45.100 -0.007 0.000 0.988 22 G HN 1.289 nan 8.290 nan 0.000 0.551 23 I N 1.523 122.083 120.570 -0.016 0.000 2.118 23 I HA -0.165 4.005 4.170 0.000 0.000 0.241 23 I C 3.164 179.250 176.117 -0.053 0.000 1.070 23 I CA 2.194 63.478 61.300 -0.027 0.000 1.327 23 I CB -0.823 37.165 38.000 -0.020 0.000 1.034 23 I HN 0.670 nan 8.210 nan 0.000 0.405 24 G N 0.366 109.134 108.800 -0.053 0.000 2.442 24 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 24 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 24 G C 1.810 176.659 174.900 -0.085 0.000 1.141 24 G CA 0.758 45.812 45.100 -0.077 0.000 0.763 24 G HN 0.303 nan 8.290 nan 0.000 0.554 25 R N 0.566 121.035 120.500 -0.051 0.000 2.073 25 R HA 0.137 4.477 4.340 0.000 0.000 0.229 25 R C 2.832 179.107 176.300 -0.041 0.000 1.120 25 R CA 1.281 57.358 56.100 -0.039 0.000 0.967 25 R CB -0.387 29.902 30.300 -0.018 0.000 0.862 25 R HN 0.266 nan 8.270 nan 0.000 0.436 26 A N 1.464 124.261 122.820 -0.038 0.000 1.902 26 A HA -0.113 4.207 4.320 0.000 0.000 0.217 26 A C 2.185 179.743 177.584 -0.045 0.000 1.181 26 A CA 1.208 53.231 52.037 -0.023 0.000 0.623 26 A CB -0.465 18.529 19.000 -0.011 0.000 0.818 26 A HN 0.330 nan 8.150 nan 0.000 0.443 27 I N -0.227 120.269 120.570 -0.123 0.000 2.127 27 I HA -0.329 3.841 4.170 0.000 0.000 0.241 27 I C 3.043 178.940 176.117 -0.366 0.000 1.075 27 I CA 1.185 62.300 61.300 -0.307 0.000 1.334 27 I CB -0.490 37.239 38.000 -0.452 0.000 1.040 27 I HN 0.378 nan 8.210 nan 0.000 0.405 28 A N 0.998 123.674 122.820 -0.240 0.000 1.873 28 A HA -0.207 4.113 4.320 0.000 0.000 0.218 28 A C 2.427 180.016 177.584 0.009 0.000 1.193 28 A CA 2.303 54.269 52.037 -0.118 0.000 0.629 28 A CB -1.575 17.385 19.000 -0.067 0.000 0.826 28 A HN 0.495 nan 8.150 nan 0.000 0.447 29 G N -1.497 107.313 108.800 0.016 0.000 2.404 29 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 29 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 29 G C 1.588 176.547 174.900 0.098 0.000 1.174 29 G CA 1.645 46.776 45.100 0.051 0.000 0.780 29 G HN 0.436 nan 8.290 nan 0.000 0.537 30 T N 1.260 115.888 114.554 0.123 0.000 2.720 30 T HA -0.121 4.229 4.350 0.000 0.000 0.268 30 T C 2.057 176.934 174.700 0.295 0.000 1.037 30 T CA 1.147 63.361 62.100 0.191 0.000 1.144 30 T CB -0.311 68.685 68.868 0.215 0.000 0.864 30 T HN 0.144 nan 8.240 nan 0.000 0.444 31 F N 1.644 121.607 119.950 0.022 0.000 2.134 31 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 31 F C 2.624 178.428 175.800 0.006 0.000 1.097 31 F CA 0.170 58.180 58.000 0.016 0.000 1.264 31 F CB -1.276 37.725 39.000 0.002 0.000 1.001 31 F HN 0.144 nan 8.300 nan 0.000 0.479 32 A N -0.010 122.923 122.820 0.188 0.000 1.877 32 A HA -0.224 4.096 4.320 0.000 0.000 0.216 32 A C 2.285 179.910 177.584 0.067 0.000 1.186 32 A CA 1.745 53.832 52.037 0.084 0.000 0.620 32 A CB -0.709 18.328 19.000 0.062 0.000 0.822 32 A HN 0.316 nan 8.150 nan 0.000 0.443 33 K N -0.440 120.011 120.400 0.086 0.000 2.152 33 K HA -0.096 4.224 4.320 0.000 0.000 0.206 33 K C 1.898 178.558 176.600 0.100 0.000 1.048 33 K CA 1.116 57.450 56.287 0.080 0.000 0.933 33 K CB -0.267 32.283 32.500 0.084 0.000 0.721 33 K HN 0.466 nan 8.250 nan 0.000 0.447 34 A N -0.197 122.691 122.820 0.112 0.000 2.208 34 A HA 0.191 4.511 4.320 0.000 0.000 0.209 34 A C 1.416 179.072 177.584 0.121 0.000 1.161 34 A CA 1.002 53.142 52.037 0.170 0.000 0.782 34 A CB 0.059 19.104 19.000 0.075 0.000 0.816 34 A HN 0.425 nan 8.150 nan 0.000 0.477 35 G N -2.321 106.501 108.800 0.035 0.000 2.296 35 G HA2 0.197 4.157 3.960 0.000 0.000 0.188 35 G HA3 0.197 4.157 3.960 0.000 0.000 0.188 35 G C 0.426 175.298 174.900 -0.047 0.000 1.000 35 G CA -0.024 45.066 45.100 -0.018 0.000 0.672 35 G HN 1.395 nan 8.290 nan 0.000 0.483 36 A N 0.611 123.403 122.820 -0.045 0.000 2.462 36 A HA 0.671 4.991 4.320 0.000 0.000 0.243 36 A C 0.743 178.244 177.584 -0.138 0.000 1.076 36 A CA 0.899 52.890 52.037 -0.076 0.000 0.773 36 A CB 0.447 19.435 19.000 -0.020 0.000 1.010 36 A HN 0.946 nan 8.150 nan 0.000 0.493 37 S N 0.716 116.245 115.700 -0.285 0.000 2.489 37 S HA 0.417 4.887 4.470 0.000 0.000 0.277 37 S C -0.189 174.100 174.600 -0.518 0.000 1.230 37 S CA -0.415 57.420 58.200 -0.609 0.000 1.053 37 S CB 0.714 63.194 63.200 -1.201 0.000 0.955 37 S HN 0.524 nan 8.310 nan 0.000 0.488 38 V N 4.696 124.420 119.914 -0.317 0.000 2.417 38 V HA 0.341 4.461 4.120 0.000 0.000 0.291 38 V C -0.192 175.953 176.094 0.085 0.000 1.024 38 V CA -0.701 61.562 62.300 -0.061 0.000 0.861 38 V CB 1.747 33.581 31.823 0.017 0.000 0.985 38 V HN 0.631 nan 8.190 nan 0.000 0.436 39 V N 6.322 126.312 119.914 0.127 0.000 2.304 39 V HA 0.267 4.387 4.120 0.000 0.000 0.269 39 V C 0.150 176.295 176.094 0.086 0.000 1.036 39 V CA -0.406 61.997 62.300 0.171 0.000 0.840 39 V CB 1.333 33.267 31.823 0.185 0.000 1.036 39 V HN 0.642 nan 8.190 nan 0.000 0.466 40 V N 4.912 124.869 119.914 0.072 0.000 2.649 40 V HA 0.563 4.683 4.120 0.000 0.000 0.292 40 V C 0.630 176.743 176.094 0.031 0.000 1.055 40 V CA 0.020 62.340 62.300 0.035 0.000 1.023 40 V CB 1.536 33.376 31.823 0.029 0.000 0.992 40 V HN 0.983 nan 8.190 nan 0.000 0.480 41 T N 0.793 115.358 114.554 0.019 0.000 2.896 41 T HA 0.767 5.117 4.350 0.000 0.000 0.297 41 T C -1.129 173.583 174.700 0.019 0.000 1.108 41 T CA -0.637 61.476 62.100 0.021 0.000 1.004 41 T CB 2.479 71.363 68.868 0.027 0.000 1.159 41 T HN 0.735 nan 8.240 nan 0.000 0.499 42 D N -0.164 120.252 120.400 0.026 0.000 2.692 42 D HA 0.387 5.027 4.640 0.000 0.000 0.290 42 D C 0.410 176.740 176.300 0.049 0.000 1.281 42 D CA -0.725 53.294 54.000 0.032 0.000 0.804 42 D CB 1.428 42.242 40.800 0.023 0.000 1.331 42 D HN 0.430 nan 8.370 nan 0.000 0.432 43 L N 0.676 121.933 121.223 0.057 0.000 2.156 43 L HA 0.262 4.602 4.340 0.000 0.000 0.208 43 L C 0.665 177.573 176.870 0.064 0.000 1.095 43 L CA 1.818 56.704 54.840 0.077 0.000 0.770 43 L CB -0.706 41.399 42.059 0.076 0.000 0.914 43 L HN 0.459 nan 8.230 nan 0.000 0.439 44 K N -1.128 119.298 120.400 0.044 0.000 2.293 44 K HA 0.473 4.793 4.320 0.000 0.000 0.267 44 K C 1.160 177.774 176.600 0.023 0.000 1.010 44 K CA 0.218 56.525 56.287 0.033 0.000 0.875 44 K CB 0.307 32.823 32.500 0.027 0.000 1.106 44 K HN 0.372 nan 8.250 nan 0.000 0.450 45 S N 0.593 116.303 115.700 0.017 0.000 2.382 45 S HA -0.162 4.308 4.470 0.000 0.000 0.228 45 S C 2.145 176.749 174.600 0.008 0.000 1.027 45 S CA 1.706 59.911 58.200 0.007 0.000 0.991 45 S CB -0.320 62.878 63.200 -0.004 0.000 0.823 45 S HN 1.048 nan 8.310 nan 0.000 0.469 46 E N 1.762 121.968 120.200 0.009 0.000 2.086 46 E HA -0.046 4.304 4.350 0.000 0.000 0.200 46 E C 2.286 178.893 176.600 0.010 0.000 1.012 46 E CA 1.775 58.180 56.400 0.009 0.000 0.812 46 E CB -2.012 27.693 29.700 0.009 0.000 0.743 46 E HN 0.753 nan 8.360 nan 0.000 0.453 47 G N 0.297 109.105 108.800 0.012 0.000 2.446 47 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 47 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 47 G C 2.062 176.970 174.900 0.012 0.000 1.168 47 G CA 2.168 47.276 45.100 0.012 0.000 0.771 47 G HN 1.021 nan 8.290 nan 0.000 0.551 48 A N 0.531 123.359 122.820 0.013 0.000 1.969 48 A HA 0.046 4.366 4.320 0.000 0.000 0.218 48 A C 2.159 179.753 177.584 0.016 0.000 1.169 48 A CA 1.910 53.956 52.037 0.014 0.000 0.635 48 A CB -0.294 18.715 19.000 0.014 0.000 0.810 48 A HN 0.451 nan 8.150 nan 0.000 0.445 49 E N -0.315 119.893 120.200 0.013 0.000 2.107 49 E HA 0.015 4.365 4.350 0.000 0.000 0.191 49 E C 2.327 178.936 176.600 0.016 0.000 0.982 49 E CA 0.742 57.151 56.400 0.014 0.000 0.809 49 E CB -0.249 29.457 29.700 0.009 0.000 0.756 49 E HN 0.603 nan 8.360 nan 0.000 0.459 50 A N 0.826 123.654 122.820 0.013 0.000 1.841 50 A HA -0.207 4.113 4.320 0.000 0.000 0.216 50 A C 2.483 180.076 177.584 0.016 0.000 1.199 50 A CA 1.616 53.661 52.037 0.013 0.000 0.621 50 A CB -1.047 17.960 19.000 0.011 0.000 0.835 50 A HN 0.139 nan 8.150 nan 0.000 0.445 51 V N -0.078 119.845 119.914 0.015 0.000 2.278 51 V HA -0.333 3.787 4.120 0.000 0.000 0.251 51 V C 3.048 179.157 176.094 0.024 0.000 1.062 51 V CA 2.331 64.641 62.300 0.016 0.000 1.038 51 V CB -1.280 30.550 31.823 0.010 0.000 0.646 51 V HN 0.668 nan 8.190 nan 0.000 0.447 52 A N -0.569 122.269 122.820 0.030 0.000 1.969 52 A HA -0.039 4.281 4.320 0.000 0.000 0.218 52 A C 2.369 179.979 177.584 0.043 0.000 1.169 52 A CA 1.964 54.027 52.037 0.044 0.000 0.635 52 A CB -0.601 18.430 19.000 0.052 0.000 0.810 52 A HN 0.591 nan 8.150 nan 0.000 0.445 53 A N -0.142 122.697 122.820 0.032 0.000 1.897 53 A HA 0.264 4.584 4.320 0.000 0.000 0.215 53 A C 2.491 180.091 177.584 0.027 0.000 1.181 53 A CA 1.712 53.766 52.037 0.028 0.000 0.620 53 A CB -1.013 18.000 19.000 0.021 0.000 0.821 53 A HN 1.023 nan 8.150 nan 0.000 0.443 54 A N 0.011 122.845 122.820 0.024 0.000 1.940 54 A HA -0.127 4.193 4.320 0.000 0.000 0.219 54 A C 2.102 179.702 177.584 0.027 0.000 1.176 54 A CA 1.611 53.662 52.037 0.022 0.000 0.631 54 A CB -0.619 18.393 19.000 0.019 0.000 0.814 54 A HN 0.515 nan 8.150 nan 0.000 0.446 55 I N -1.308 119.281 120.570 0.032 0.000 2.202 55 I HA -0.237 3.933 4.170 0.000 0.000 0.242 55 I C 2.782 178.922 176.117 0.039 0.000 1.091 55 I CA 1.287 62.609 61.300 0.037 0.000 1.368 55 I CB -0.332 37.693 38.000 0.043 0.000 1.058 55 I HN 0.280 nan 8.210 nan 0.000 0.410 56 R N 0.306 120.832 120.500 0.044 0.000 2.105 56 R HA -0.213 4.127 4.340 0.000 0.000 0.239 56 R C 2.316 178.636 176.300 0.033 0.000 1.135 56 R CA 1.447 57.573 56.100 0.045 0.000 0.967 56 R CB -0.229 30.100 30.300 0.049 0.000 0.861 56 R HN 0.461 nan 8.270 nan 0.000 0.442 57 Q N -0.347 119.469 119.800 0.028 0.000 2.084 57 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 57 Q C 1.857 177.870 176.000 0.022 0.000 0.978 57 Q CA 1.644 57.460 55.803 0.022 0.000 0.844 57 Q CB -0.027 28.722 28.738 0.019 0.000 0.898 57 Q HN 0.334 nan 8.270 nan 0.000 0.426 58 A N -0.149 122.686 122.820 0.024 0.000 2.239 58 A HA 0.219 4.539 4.320 0.000 0.000 0.209 58 A C 1.252 178.849 177.584 0.023 0.000 1.171 58 A CA 0.846 52.896 52.037 0.023 0.000 0.768 58 A CB -0.587 18.428 19.000 0.025 0.000 0.790 58 A HN 0.477 nan 8.150 nan 0.000 0.478 59 G N -2.189 106.626 108.800 0.024 0.000 2.165 59 G HA2 0.094 4.054 3.960 0.000 0.000 0.226 59 G HA3 0.094 4.054 3.960 0.000 0.000 0.226 59 G C 0.479 175.394 174.900 0.024 0.000 1.035 59 G CA 0.232 45.346 45.100 0.023 0.000 0.744 59 G HN 1.348 nan 8.290 nan 0.000 0.501 60 G N -0.926 107.892 108.800 0.030 0.000 2.667 60 G HA2 0.689 4.649 3.960 0.000 0.000 0.310 60 G HA3 0.689 4.649 3.960 0.000 0.000 0.310 60 G C -0.436 174.489 174.900 0.042 0.000 1.259 60 G CA -0.936 44.181 45.100 0.027 0.000 1.019 60 G HN 0.314 nan 8.290 nan 0.000 0.496 61 K N 0.061 120.477 120.400 0.027 0.000 2.339 61 K HA 0.633 4.953 4.320 0.000 0.000 0.264 61 K C -0.738 175.903 176.600 0.070 0.000 0.986 61 K CA -0.288 56.045 56.287 0.077 0.000 0.866 61 K CB 1.842 34.372 32.500 0.049 0.000 1.103 61 K HN 0.596 nan 8.250 nan 0.000 0.441 62 A N 3.572 126.517 122.820 0.208 0.000 2.517 62 A HA 0.645 4.965 4.320 0.000 0.000 0.297 62 A C -0.859 176.879 177.584 0.257 0.000 1.050 62 A CA -0.899 51.271 52.037 0.222 0.000 0.694 62 A CB 0.779 19.844 19.000 0.109 0.000 1.277 62 A HN 0.798 nan 8.150 nan 0.000 0.400 63 I N -0.413 120.321 120.570 0.273 0.000 2.648 63 I HA 0.939 5.109 4.170 0.000 0.000 0.304 63 I C 0.290 176.460 176.117 0.088 0.000 1.009 63 I CA -1.016 60.358 61.300 0.124 0.000 1.114 63 I CB 2.414 40.434 38.000 0.034 0.000 1.293 63 I HN 0.657 nan 8.210 nan 0.000 0.449 64 G N 5.157 113.983 108.800 0.044 0.000 2.530 64 G HA2 0.757 4.717 3.960 0.000 0.000 0.316 64 G HA3 0.757 4.717 3.960 0.000 0.000 0.316 64 G C -1.161 173.745 174.900 0.011 0.000 1.298 64 G CA -0.710 44.408 45.100 0.030 0.000 0.948 64 G HN 0.624 nan 8.290 nan 0.000 0.486 65 L N 0.388 121.616 121.223 0.007 0.000 2.465 65 L HA 0.516 4.856 4.340 0.000 0.000 0.257 65 L C -0.259 176.602 176.870 -0.015 0.000 0.988 65 L CA -1.032 53.801 54.840 -0.013 0.000 0.827 65 L CB 2.847 44.897 42.059 -0.016 0.000 1.397 65 L HN 0.568 nan 8.230 nan 0.000 0.410 66 E N 0.813 120.987 120.200 -0.042 0.000 2.289 66 E HA 0.369 4.719 4.350 0.000 0.000 0.278 66 E C -1.567 174.999 176.600 -0.057 0.000 1.032 66 E CA -0.328 56.049 56.400 -0.039 0.000 0.854 66 E CB 1.579 31.240 29.700 -0.064 0.000 1.046 66 E HN 0.600 nan 8.360 nan 0.000 0.409 67 C N 6.046 125.376 119.300 0.051 0.000 2.705 67 C HA 0.321 4.782 4.460 0.000 0.000 0.369 67 C C -0.987 174.147 174.990 0.240 0.000 1.069 67 C CA -0.953 58.156 59.018 0.152 0.000 1.260 67 C CB 0.516 28.311 27.740 0.091 0.000 1.764 67 C HN 0.812 nan 8.230 nan 0.000 0.469 68 N N 3.352 122.319 118.700 0.444 0.000 2.406 68 N HA 0.133 4.873 4.740 0.000 0.000 0.251 68 N C 1.179 176.755 175.510 0.110 0.000 1.069 68 N CA 0.202 53.362 53.050 0.183 0.000 0.947 68 N CB 1.764 40.270 38.487 0.031 0.000 1.111 68 N HN 0.845 nan 8.380 nan 0.000 0.497 69 V N 1.821 121.781 119.914 0.076 0.000 2.913 69 V HA -0.095 4.025 4.120 0.000 0.000 0.260 69 V C 1.921 178.028 176.094 0.023 0.000 1.098 69 V CA 1.932 64.260 62.300 0.047 0.000 1.121 69 V CB -1.324 30.511 31.823 0.019 0.000 0.714 69 V HN 0.750 nan 8.190 nan 0.000 0.487 70 T N -3.019 111.542 114.554 0.012 0.000 3.113 70 T HA 0.015 4.365 4.350 0.000 0.000 0.256 70 T C 0.687 175.407 174.700 0.033 0.000 1.131 70 T CA 0.599 62.706 62.100 0.012 0.000 1.074 70 T CB -0.360 68.513 68.868 0.008 0.000 0.944 70 T HN 0.566 nan 8.240 nan 0.000 0.516 71 D N 1.231 121.621 120.400 -0.017 0.000 2.329 71 D HA 0.196 4.836 4.640 0.000 0.000 0.232 71 D C 0.917 177.218 176.300 0.002 0.000 1.088 71 D CA -0.283 53.669 54.000 -0.079 0.000 0.835 71 D CB 1.861 42.427 40.800 -0.391 0.000 1.078 71 D HN 0.135 nan 8.370 nan 0.000 0.495 72 E N 2.670 122.886 120.200 0.027 0.000 2.153 72 E HA -0.209 4.141 4.350 0.000 0.000 0.194 72 E C 1.326 177.971 176.600 0.076 0.000 0.988 72 E CA 1.573 58.003 56.400 0.050 0.000 0.811 72 E CB 0.242 29.967 29.700 0.041 0.000 0.746 72 E HN 0.434 nan 8.360 nan 0.000 0.466 73 Q N -0.393 119.464 119.800 0.096 0.000 2.083 73 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 73 Q C 2.217 178.341 176.000 0.207 0.000 0.969 73 Q CA 1.543 57.429 55.803 0.139 0.000 0.838 73 Q CB -0.571 28.261 28.738 0.157 0.000 0.900 73 Q HN 0.661 nan 8.270 nan 0.000 0.436 74 H N 0.305 119.394 119.070 0.033 0.000 2.319 74 H HA -0.036 4.520 4.556 0.000 0.000 0.299 74 H C 2.298 177.643 175.328 0.028 0.000 1.092 74 H CA 0.977 57.044 56.048 0.031 0.000 1.302 74 H CB 0.270 30.054 29.762 0.037 0.000 1.373 74 H HN 0.183 nan 8.280 nan 0.000 0.497 75 R N 0.892 121.491 120.500 0.164 0.000 2.083 75 R HA -0.143 4.197 4.340 0.000 0.000 0.237 75 R C 2.244 178.585 176.300 0.069 0.000 1.137 75 R CA 1.511 57.666 56.100 0.093 0.000 0.951 75 R CB -0.201 30.139 30.300 0.065 0.000 0.851 75 R HN 0.508 nan 8.270 nan 0.000 0.434 76 E N 0.350 120.591 120.200 0.068 0.000 2.204 76 E HA -0.137 4.213 4.350 0.000 0.000 0.194 76 E C 1.968 178.594 176.600 0.044 0.000 0.989 76 E CA 0.917 57.350 56.400 0.055 0.000 0.824 76 E CB -0.031 29.699 29.700 0.050 0.000 0.756 76 E HN 0.368 nan 8.360 nan 0.000 0.477 77 A N 0.814 123.659 122.820 0.041 0.000 1.873 77 A HA -0.138 4.182 4.320 0.000 0.000 0.215 77 A C 2.484 180.072 177.584 0.006 0.000 1.186 77 A CA 1.083 53.127 52.037 0.012 0.000 0.616 77 A CB -0.683 18.310 19.000 -0.013 0.000 0.823 77 A HN 0.119 nan 8.150 nan 0.000 0.442 78 V N 0.815 120.741 119.914 0.019 0.000 2.332 78 V HA -0.271 3.849 4.120 0.000 0.000 0.248 78 V C 2.448 178.559 176.094 0.029 0.000 1.055 78 V CA 1.828 64.143 62.300 0.024 0.000 1.038 78 V CB -0.722 31.124 31.823 0.038 0.000 0.651 78 V HN 0.516 nan 8.190 nan 0.000 0.450 79 I N 0.366 120.960 120.570 0.038 0.000 2.208 79 I HA -0.257 3.913 4.170 0.000 0.000 0.245 79 I C 2.430 178.543 176.117 -0.007 0.000 1.097 79 I CA 2.095 63.421 61.300 0.043 0.000 1.363 79 I CB -1.188 36.866 38.000 0.090 0.000 1.051 79 I HN 0.441 nan 8.210 nan 0.000 0.413 80 K N 1.501 121.896 120.400 -0.007 0.000 2.031 80 K HA -0.071 4.249 4.320 0.000 0.000 0.205 80 K C 2.234 178.807 176.600 -0.045 0.000 1.049 80 K CA 1.476 57.743 56.287 -0.033 0.000 0.939 80 K CB -0.144 32.346 32.500 -0.017 0.000 0.717 80 K HN 0.150 nan 8.250 nan 0.000 0.438 81 A N 0.909 123.709 122.820 -0.034 0.000 1.978 81 A HA -0.107 4.213 4.320 0.000 0.000 0.220 81 A C 2.287 179.837 177.584 -0.057 0.000 1.170 81 A CA 1.922 53.928 52.037 -0.051 0.000 0.636 81 A CB -0.771 18.206 19.000 -0.039 0.000 0.810 81 A HN 0.542 nan 8.150 nan 0.000 0.448 82 A N -0.470 122.349 122.820 -0.002 0.000 1.874 82 A HA 0.143 4.463 4.320 0.000 0.000 0.214 82 A C 2.095 179.701 177.584 0.035 0.000 1.189 82 A CA 1.115 53.197 52.037 0.074 0.000 0.615 82 A CB -0.526 18.542 19.000 0.114 0.000 0.830 82 A HN 0.423 nan 8.150 nan 0.000 0.443 83 L N -0.300 120.900 121.223 -0.038 0.000 2.079 83 L HA -0.210 4.130 4.340 0.000 0.000 0.210 83 L C 1.979 178.809 176.870 -0.067 0.000 1.081 83 L CA 1.440 56.231 54.840 -0.081 0.000 0.752 83 L CB -0.502 41.448 42.059 -0.183 0.000 0.896 83 L HN 0.317 nan 8.230 nan 0.000 0.433 84 D N -1.004 119.346 120.400 -0.084 0.000 2.120 84 D HA -0.143 4.497 4.640 0.000 0.000 0.202 84 D C 2.351 178.565 176.300 -0.144 0.000 0.972 84 D CA 0.832 54.774 54.000 -0.096 0.000 0.837 84 D CB -0.046 40.699 40.800 -0.092 0.000 0.989 84 D HN 0.151 nan 8.370 nan 0.000 0.469 85 Q N -0.853 118.801 119.800 -0.243 0.000 2.083 85 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 85 Q C 1.288 176.963 176.000 -0.542 0.000 0.969 85 Q CA 0.956 56.460 55.803 -0.499 0.000 0.838 85 Q CB 0.069 28.320 28.738 -0.813 0.000 0.900 85 Q HN 0.323 nan 8.270 nan 0.000 0.436 86 F N -2.220 117.718 119.950 -0.019 0.000 2.767 86 F HA 0.317 4.844 4.527 0.000 0.000 0.323 86 F C 1.391 177.179 175.800 -0.021 0.000 1.091 86 F CA 0.435 58.427 58.000 -0.014 0.000 1.192 86 F CB 0.646 39.642 39.000 -0.006 0.000 1.056 86 F HN 0.124 nan 8.300 nan 0.000 0.571 87 G N 1.350 110.209 108.800 0.099 0.000 2.179 87 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 87 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 87 G C 0.242 175.158 174.900 0.026 0.000 0.977 87 G CA 0.621 45.744 45.100 0.039 0.000 0.641 87 G HN 0.571 nan 8.290 nan 0.000 0.533 88 K N -1.634 118.794 120.400 0.047 0.000 2.711 88 K HA 0.751 5.071 4.320 0.000 0.000 0.294 88 K C -1.465 175.161 176.600 0.043 0.000 1.037 88 K CA -1.269 55.032 56.287 0.023 0.000 0.858 88 K CB 0.983 33.502 32.500 0.031 0.000 1.521 88 K HN 0.320 nan 8.250 nan 0.000 0.386 89 I N 1.234 121.830 120.570 0.044 0.000 2.569 89 I HA 0.294 4.465 4.170 0.000 0.000 0.290 89 I C 0.232 176.382 176.117 0.056 0.000 1.088 89 I CA -0.600 60.736 61.300 0.059 0.000 1.047 89 I CB 2.563 40.609 38.000 0.078 0.000 1.237 89 I HN 1.032 nan 8.210 nan 0.000 0.421 90 T N 1.270 115.847 114.554 0.038 0.000 2.954 90 T HA 0.337 4.687 4.350 0.000 0.000 0.252 90 T C 0.183 174.898 174.700 0.025 0.000 0.983 90 T CA -0.021 62.093 62.100 0.023 0.000 0.941 90 T CB 0.445 69.314 68.868 0.001 0.000 1.141 90 T HN 0.211 nan 8.240 nan 0.000 0.500 91 V N 2.053 121.994 119.914 0.045 0.000 2.638 91 V HA 0.743 4.863 4.120 0.000 0.000 0.306 91 V C -1.536 174.612 176.094 0.091 0.000 1.052 91 V CA -1.010 61.335 62.300 0.074 0.000 0.885 91 V CB 2.010 33.898 31.823 0.109 0.000 0.999 91 V HN 0.466 nan 8.190 nan 0.000 0.424 92 L N 6.161 127.432 121.223 0.081 0.000 2.376 92 L HA 0.750 5.090 4.340 0.000 0.000 0.275 92 L C -0.905 176.000 176.870 0.059 0.000 0.987 92 L CA -0.133 54.745 54.840 0.063 0.000 0.828 92 L CB 1.979 44.062 42.059 0.040 0.000 1.249 92 L HN 0.422 nan 8.230 nan 0.000 0.409 93 V N 5.255 125.191 119.914 0.036 0.000 2.311 93 V HA 0.439 4.559 4.120 0.000 0.000 0.275 93 V C -0.213 175.870 176.094 -0.018 0.000 1.022 93 V CA -0.657 61.641 62.300 -0.003 0.000 0.830 93 V CB 1.080 32.848 31.823 -0.090 0.000 1.012 93 V HN 0.715 nan 8.190 nan 0.000 0.452 94 N N 4.182 122.876 118.700 -0.009 0.000 2.602 94 N HA 0.119 4.859 4.740 0.000 0.000 0.238 94 N C 0.668 176.162 175.510 -0.027 0.000 1.084 94 N CA 0.061 53.103 53.050 -0.014 0.000 0.952 94 N CB 0.895 39.378 38.487 -0.006 0.000 1.244 94 N HN 0.725 nan 8.380 nan 0.000 0.512 95 N N 1.040 119.720 118.700 -0.033 0.000 2.294 95 N HA 0.071 4.811 4.740 0.000 0.000 0.186 95 N C 0.034 175.528 175.510 -0.027 0.000 1.107 95 N CA -0.250 52.778 53.050 -0.036 0.000 0.884 95 N CB 0.446 38.902 38.487 -0.052 0.000 1.030 95 N HN 0.413 nan 8.380 nan 0.000 0.482 96 A N -0.218 122.588 122.820 -0.023 0.000 2.477 96 A HA 0.607 4.927 4.320 0.000 0.000 0.246 96 A C 0.725 178.286 177.584 -0.038 0.000 1.078 96 A CA 0.590 52.616 52.037 -0.018 0.000 0.770 96 A CB -0.175 18.821 19.000 -0.007 0.000 1.011 96 A HN 0.448 nan 8.150 nan 0.000 0.494 97 G N -0.252 108.530 108.800 -0.030 0.000 2.325 97 G HA2 0.720 4.680 3.960 0.000 0.000 0.295 97 G HA3 0.720 4.680 3.960 0.000 0.000 0.295 97 G C -0.364 174.536 174.900 -0.000 0.000 1.274 97 G CA 0.272 45.338 45.100 -0.057 0.000 0.857 97 G HN 2.118 nan 8.290 nan 0.000 0.499 98 G N -2.587 106.229 108.800 0.026 0.000 2.348 98 G HA2 0.844 4.804 3.960 0.000 0.000 0.296 98 G HA3 0.844 4.804 3.960 0.000 0.000 0.296 98 G C 0.247 175.258 174.900 0.184 0.000 1.258 98 G CA 1.336 46.497 45.100 0.102 0.000 0.868 98 G HN 2.761 nan 8.290 nan 0.000 0.488 99 G N -2.242 106.634 108.800 0.126 0.000 2.483 99 G HA2 0.621 4.581 3.960 0.000 0.000 0.521 99 G HA3 0.621 4.581 3.960 0.000 0.000 0.521 99 G C 0.368 175.179 174.900 -0.148 0.000 1.278 99 G CA 0.886 46.050 45.100 0.107 0.000 0.965 99 G HN 2.776 nan 8.290 nan 0.000 0.504 100 G N -1.574 107.107 108.800 -0.198 0.000 2.325 100 G HA2 0.766 4.726 3.960 0.000 0.000 0.295 100 G HA3 0.766 4.726 3.960 0.000 0.000 0.295 100 G C -3.384 171.419 174.900 -0.161 0.000 1.274 100 G CA 0.305 45.184 45.100 -0.367 0.000 0.857 100 G HN 0.937 nan 8.290 nan 0.000 0.499 101 P HA 0.391 nan 4.420 nan 0.000 0.266 101 P C -0.699 176.612 177.300 0.018 0.000 1.195 101 P CA 0.405 63.489 63.100 -0.025 0.000 0.768 101 P CB 0.647 32.332 31.700 -0.026 0.000 0.838 102 K N 2.981 123.420 120.400 0.066 0.000 2.502 102 K HA 0.455 4.775 4.320 0.000 0.000 0.257 102 K C -2.670 173.997 176.600 0.111 0.000 0.938 102 K CA -2.132 54.206 56.287 0.085 0.000 0.819 102 K CB 2.112 34.677 32.500 0.109 0.000 1.333 102 K HN 0.280 nan 8.250 nan 0.000 0.434 103 P HA -0.015 nan 4.420 nan 0.000 0.272 103 P C 0.318 177.720 177.300 0.169 0.000 1.223 103 P CA -0.256 62.921 63.100 0.128 0.000 0.784 103 P CB 0.450 32.206 31.700 0.093 0.000 0.923 104 F N 2.881 122.869 119.950 0.063 0.000 2.147 104 F HA -0.237 4.290 4.527 0.000 0.000 0.301 104 F C 1.430 177.259 175.800 0.049 0.000 1.084 104 F CA 2.331 60.369 58.000 0.062 0.000 1.268 104 F CB -0.585 38.439 39.000 0.041 0.000 1.009 104 F HN 0.279 nan 8.300 nan 0.000 0.486 105 D N 1.070 121.418 120.400 -0.086 0.000 2.323 105 D HA -0.050 4.590 4.640 0.000 0.000 0.239 105 D C 0.753 176.987 176.300 -0.110 0.000 1.129 105 D CA 0.007 53.900 54.000 -0.179 0.000 0.865 105 D CB -1.443 39.343 40.800 -0.023 0.000 0.913 105 D HN 0.521 nan 8.370 nan 0.000 0.517 106 M N -0.785 118.775 119.600 -0.066 0.000 2.245 106 M HA 0.287 4.767 4.480 0.000 0.000 0.312 106 M C -2.215 174.077 176.300 -0.015 0.000 1.070 106 M CA -0.940 54.362 55.300 0.003 0.000 1.162 106 M CB -0.455 32.193 32.600 0.079 0.000 1.448 106 M HN -0.332 nan 8.290 nan 0.000 0.446 107 P HA 0.111 nan 4.420 nan 0.000 0.271 107 P C 0.492 177.826 177.300 0.056 0.000 1.218 107 P CA -0.332 62.777 63.100 0.015 0.000 0.780 107 P CB 0.460 32.173 31.700 0.022 0.000 0.901 108 M N 1.234 120.855 119.600 0.036 0.000 2.346 108 M HA -0.129 4.351 4.480 0.000 0.000 0.263 108 M C 1.668 178.065 176.300 0.161 0.000 1.064 108 M CA 1.799 57.147 55.300 0.079 0.000 1.083 108 M CB -1.765 30.849 32.600 0.023 0.000 1.399 108 M HN 0.450 nan 8.290 nan 0.000 0.435 109 S N -0.780 114.996 115.700 0.126 0.000 2.436 109 S HA -0.087 4.383 4.470 0.000 0.000 0.228 109 S C 1.453 176.173 174.600 0.201 0.000 1.014 109 S CA 0.870 59.159 58.200 0.149 0.000 0.950 109 S CB -0.264 62.983 63.200 0.079 0.000 0.784 109 S HN 0.308 nan 8.310 nan 0.000 0.504 110 D N 1.064 121.570 120.400 0.177 0.000 2.117 110 D HA 0.015 4.655 4.640 0.000 0.000 0.197 110 D C 1.412 177.879 176.300 0.278 0.000 0.987 110 D CA 0.848 54.971 54.000 0.206 0.000 0.829 110 D CB -0.440 40.451 40.800 0.152 0.000 0.961 110 D HN 0.459 nan 8.370 nan 0.000 0.460 111 F N 1.400 121.438 119.950 0.147 0.000 2.163 111 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 111 F C 2.077 178.016 175.800 0.231 0.000 1.094 111 F CA 1.234 59.334 58.000 0.167 0.000 1.290 111 F CB 0.146 39.200 39.000 0.091 0.000 1.017 111 F HN -0.099 nan 8.300 nan 0.000 0.483 112 E N -0.660 119.762 120.200 0.371 0.000 2.208 112 E HA -0.233 4.117 4.350 0.000 0.000 0.193 112 E C 1.999 178.729 176.600 0.217 0.000 0.988 112 E CA 0.831 57.401 56.400 0.284 0.000 0.828 112 E CB -0.562 29.306 29.700 0.280 0.000 0.763 112 E HN 0.642 nan 8.360 nan 0.000 0.478 113 W N 1.525 122.863 121.300 0.062 0.000 2.363 113 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 113 W C 2.055 178.530 176.519 -0.072 0.000 1.212 113 W CA 1.483 58.833 57.345 0.009 0.000 1.260 113 W CB -0.005 29.466 29.460 0.018 0.000 1.131 113 W HN 0.088 nan 8.180 nan 0.000 0.530 114 A N 0.050 122.776 122.820 -0.157 0.000 1.972 114 A HA -0.188 4.132 4.320 0.000 0.000 0.219 114 A C 1.755 178.938 177.584 -0.668 0.000 1.169 114 A CA 1.525 53.328 52.037 -0.390 0.000 0.635 114 A CB -1.395 17.404 19.000 -0.336 0.000 0.810 114 A HN 0.337 nan 8.150 nan 0.000 0.446 115 F N 0.233 119.820 119.950 -0.605 0.000 2.163 115 F HA -0.018 4.509 4.527 0.000 0.000 0.297 115 F C 2.907 178.000 175.800 -1.179 0.000 1.094 115 F CA 1.735 59.206 58.000 -0.882 0.000 1.290 115 F CB -0.321 38.136 39.000 -0.905 0.000 1.017 115 F HN 0.291 nan 8.300 nan 0.000 0.483 116 K N 0.625 120.560 120.400 -0.775 0.000 2.026 116 K HA -0.099 4.221 4.320 0.000 0.000 0.208 116 K C 1.998 178.240 176.600 -0.597 0.000 1.048 116 K CA 1.718 57.692 56.287 -0.521 0.000 0.929 116 K CB -1.307 31.033 32.500 -0.267 0.000 0.713 116 K HN 0.387 nan 8.250 nan 0.000 0.439 117 L N 0.340 121.030 121.223 -0.889 0.000 2.049 117 L HA -0.123 4.217 4.340 0.000 0.000 0.203 117 L C 1.666 178.277 176.870 -0.433 0.000 1.074 117 L CA 1.362 55.767 54.840 -0.727 0.000 0.749 117 L CB -0.144 41.394 42.059 -0.869 0.000 0.907 117 L HN 0.460 nan 8.230 nan 0.000 0.439 118 N N -0.922 117.493 118.700 -0.476 0.000 2.415 118 N HA -0.044 4.696 4.740 0.000 0.000 0.176 118 N C 1.478 176.798 175.510 -0.316 0.000 1.042 118 N CA 0.665 53.486 53.050 -0.381 0.000 0.902 118 N CB 0.843 39.047 38.487 -0.471 0.000 0.986 118 N HN 0.323 nan 8.380 nan 0.000 0.447 119 L N -1.305 119.713 121.223 -0.343 0.000 2.691 119 L HA 0.192 4.532 4.340 0.000 0.000 0.185 119 L C 1.111 178.041 176.870 0.100 0.000 1.081 119 L CA 0.281 55.023 54.840 -0.164 0.000 0.865 119 L CB -0.341 41.577 42.059 -0.236 0.000 1.370 119 L HN -0.205 nan 8.230 nan 0.000 0.488 120 F N 1.466 121.426 119.950 0.016 0.000 2.216 120 F HA -0.146 4.381 4.527 0.000 0.000 0.300 120 F C 2.987 178.842 175.800 0.091 0.000 1.085 120 F CA 1.278 59.332 58.000 0.089 0.000 1.326 120 F CB -1.453 37.583 39.000 0.059 0.000 1.027 120 F HN 0.247 nan 8.300 nan 0.000 0.497 121 S N 1.387 117.188 115.700 0.168 0.000 2.345 121 S HA -0.157 4.313 4.470 0.000 0.000 0.220 121 S C 1.985 176.627 174.600 0.071 0.000 1.031 121 S CA 1.302 59.549 58.200 0.078 0.000 0.996 121 S CB -1.199 61.989 63.200 -0.021 0.000 0.882 121 S HN 0.336 nan 8.310 nan 0.000 0.445 122 L N -0.644 120.615 121.223 0.061 0.000 2.201 122 L HA 0.305 4.645 4.340 0.000 0.000 0.212 122 L C 2.137 179.066 176.870 0.098 0.000 1.105 122 L CA 1.185 56.057 54.840 0.054 0.000 0.775 122 L CB -1.645 40.429 42.059 0.024 0.000 0.913 122 L HN 0.248 nan 8.230 nan 0.000 0.440 123 F N 0.999 120.973 119.950 0.040 0.000 2.146 123 F HA -0.072 4.455 4.527 0.000 0.000 0.298 123 F C 2.638 178.460 175.800 0.037 0.000 1.096 123 F CA 1.462 59.490 58.000 0.047 0.000 1.275 123 F CB -0.237 38.812 39.000 0.081 0.000 1.008 123 F HN 0.104 nan 8.300 nan 0.000 0.480 124 R N 0.647 121.086 120.500 -0.101 0.000 2.066 124 R HA -0.115 4.225 4.340 0.000 0.000 0.232 124 R C 2.094 178.291 176.300 -0.171 0.000 1.131 124 R CA 1.619 57.606 56.100 -0.187 0.000 0.955 124 R CB -1.376 28.922 30.300 -0.004 0.000 0.851 124 R HN 0.375 nan 8.270 nan 0.000 0.432 125 L N 0.524 121.702 121.223 -0.076 0.000 2.043 125 L HA -0.131 4.209 4.340 0.000 0.000 0.212 125 L C 2.043 178.866 176.870 -0.078 0.000 1.075 125 L CA 1.957 56.769 54.840 -0.048 0.000 0.752 125 L CB -0.951 41.104 42.059 -0.007 0.000 0.891 125 L HN 0.191 nan 8.230 nan 0.000 0.432 126 S N -1.239 114.390 115.700 -0.118 0.000 2.368 126 S HA -0.226 4.244 4.470 0.000 0.000 0.225 126 S C 1.842 176.328 174.600 -0.190 0.000 1.030 126 S CA 1.113 59.238 58.200 -0.124 0.000 0.999 126 S CB -0.222 62.921 63.200 -0.095 0.000 0.844 126 S HN 0.530 nan 8.310 nan 0.000 0.459 127 Q N 0.101 119.697 119.800 -0.340 0.000 2.096 127 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 127 Q C 1.965 177.850 176.000 -0.193 0.000 0.982 127 Q CA 1.045 56.655 55.803 -0.322 0.000 0.850 127 Q CB -0.238 28.233 28.738 -0.443 0.000 0.901 127 Q HN 0.317 nan 8.270 nan 0.000 0.422 128 L N -0.141 120.994 121.223 -0.147 0.000 2.046 128 L HA -0.145 4.195 4.340 0.000 0.000 0.208 128 L C 2.204 179.038 176.870 -0.060 0.000 1.077 128 L CA 2.028 56.819 54.840 -0.081 0.000 0.747 128 L CB -1.258 40.787 42.059 -0.023 0.000 0.896 128 L HN 0.160 nan 8.230 nan 0.000 0.432 129 A N -1.294 121.511 122.820 -0.026 0.000 1.975 129 A HA 0.090 4.410 4.320 0.000 0.000 0.215 129 A C 2.472 180.043 177.584 -0.022 0.000 1.170 129 A CA 1.103 53.164 52.037 0.039 0.000 0.656 129 A CB -0.622 18.407 19.000 0.047 0.000 0.821 129 A HN 0.345 nan 8.150 nan 0.000 0.449 130 A N 0.972 123.748 122.820 -0.074 0.000 1.903 130 A HA -0.143 4.177 4.320 0.000 0.000 0.219 130 A C 0.219 177.748 177.584 -0.092 0.000 1.191 130 A CA 2.224 54.218 52.037 -0.072 0.000 0.638 130 A CB -1.781 17.172 19.000 -0.079 0.000 0.823 130 A HN 0.468 nan 8.150 nan 0.000 0.451 131 P HA -0.123 nan 4.420 nan 0.000 0.217 131 P C 0.991 178.205 177.300 -0.144 0.000 1.151 131 P CA 1.374 64.356 63.100 -0.197 0.000 0.828 131 P CB -0.262 31.256 31.700 -0.304 0.000 0.788 132 H N -1.256 117.810 119.070 -0.006 0.000 2.389 132 H HA 0.045 4.601 4.556 0.000 0.000 0.299 132 H C 1.995 177.324 175.328 0.001 0.000 1.081 132 H CA 1.222 57.271 56.048 0.001 0.000 1.345 132 H CB -0.941 28.824 29.762 0.006 0.000 1.393 132 H HN 0.196 nan 8.280 nan 0.000 0.520 133 M N 0.271 119.929 119.600 0.096 0.000 2.132 133 M HA -0.164 4.316 4.480 0.000 0.000 0.263 133 M C 2.509 178.826 176.300 0.029 0.000 1.065 133 M CA 1.298 56.629 55.300 0.052 0.000 1.122 133 M CB -0.185 32.432 32.600 0.028 0.000 1.365 133 M HN 0.202 nan 8.290 nan 0.000 0.411 134 Q N 1.145 120.953 119.800 0.013 0.000 2.030 134 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 134 Q C 2.301 178.311 176.000 0.016 0.000 0.986 134 Q CA 2.688 58.494 55.803 0.005 0.000 0.843 134 Q CB -0.100 28.632 28.738 -0.010 0.000 0.904 134 Q HN 0.519 nan 8.270 nan 0.000 0.420 135 K N -0.107 120.312 120.400 0.032 0.000 2.209 135 K HA 0.046 4.366 4.320 0.000 0.000 0.204 135 K C 1.701 178.323 176.600 0.037 0.000 1.048 135 K CA 1.324 57.635 56.287 0.040 0.000 0.940 135 K CB -0.747 31.793 32.500 0.067 0.000 0.729 135 K HN 0.461 nan 8.250 nan 0.000 0.451 136 A N -0.608 122.236 122.820 0.040 0.000 2.238 136 A HA 0.461 4.781 4.320 0.000 0.000 0.208 136 A C 1.879 179.471 177.584 0.014 0.000 1.177 136 A CA 0.996 53.050 52.037 0.029 0.000 0.804 136 A CB -0.664 18.356 19.000 0.034 0.000 0.823 136 A HN 1.577 nan 8.150 nan 0.000 0.482 137 G N -2.429 106.378 108.800 0.011 0.000 2.132 137 G HA2 0.314 4.274 3.960 0.000 0.000 0.228 137 G HA3 0.314 4.274 3.960 0.000 0.000 0.228 137 G C 1.060 175.958 174.900 -0.003 0.000 1.000 137 G CA 0.357 45.458 45.100 0.002 0.000 0.693 137 G HN 2.441 nan 8.290 nan 0.000 0.515 138 G N -2.446 106.354 108.800 -0.000 0.000 2.381 138 G HA2 0.637 4.597 3.960 0.000 0.000 0.672 138 G HA3 0.637 4.597 3.960 0.000 0.000 0.672 138 G C 0.301 175.197 174.900 -0.006 0.000 1.324 138 G CA 0.849 45.945 45.100 -0.006 0.000 0.975 138 G HN 2.434 nan 8.290 nan 0.000 0.593 139 G N -1.536 107.257 108.800 -0.012 0.000 2.495 139 G HA2 0.976 4.936 3.960 0.000 0.000 0.294 139 G HA3 0.976 4.936 3.960 0.000 0.000 0.294 139 G C -0.879 174.010 174.900 -0.018 0.000 1.397 139 G CA 0.800 45.895 45.100 -0.009 0.000 0.790 139 G HN 2.391 nan 8.290 nan 0.000 0.486 140 A N -0.256 122.559 122.820 -0.009 0.000 2.398 140 A HA 0.795 5.115 4.320 0.000 0.000 0.301 140 A C -0.966 176.628 177.584 0.017 0.000 1.041 140 A CA -0.475 51.556 52.037 -0.011 0.000 0.711 140 A CB 1.042 20.026 19.000 -0.026 0.000 1.240 140 A HN 0.728 nan 8.150 nan 0.000 0.420 141 I N 2.252 122.828 120.570 0.011 0.000 2.404 141 I HA 0.482 4.652 4.170 0.000 0.000 0.293 141 I C -0.876 175.258 176.117 0.028 0.000 0.992 141 I CA -0.813 60.501 61.300 0.024 0.000 1.149 141 I CB 1.845 39.853 38.000 0.015 0.000 1.315 141 I HN 0.583 nan 8.210 nan 0.000 0.446 142 L N 7.352 128.601 121.223 0.043 0.000 2.381 142 L HA 0.540 4.880 4.340 0.000 0.000 0.274 142 L C -1.082 175.803 176.870 0.025 0.000 0.988 142 L CA -0.230 54.635 54.840 0.043 0.000 0.824 142 L CB 1.446 43.553 42.059 0.079 0.000 1.263 142 L HN 0.451 nan 8.230 nan 0.000 0.410 143 N N 5.925 124.635 118.700 0.017 0.000 2.400 143 N HA 0.420 5.160 4.740 0.000 0.000 0.288 143 N C -0.914 174.594 175.510 -0.004 0.000 1.024 143 N CA -0.473 52.578 53.050 0.003 0.000 0.894 143 N CB 2.239 40.726 38.487 0.001 0.000 1.173 143 N HN 0.437 nan 8.380 nan 0.000 0.487 144 I N 1.252 121.812 120.570 -0.017 0.000 2.301 144 I HA 0.154 4.324 4.170 0.000 0.000 0.292 144 I C 1.204 177.300 176.117 -0.034 0.000 1.046 144 I CA 0.156 61.445 61.300 -0.018 0.000 1.282 144 I CB 0.196 38.183 38.000 -0.021 0.000 1.409 144 I HN 0.376 nan 8.210 nan 0.000 0.484 145 S N 4.588 120.269 115.700 -0.032 0.000 2.618 145 S HA 0.638 5.108 4.470 0.000 0.000 0.284 145 S C -0.069 174.500 174.600 -0.052 0.000 1.102 145 S CA -0.315 57.846 58.200 -0.065 0.000 0.984 145 S CB 1.457 64.621 63.200 -0.058 0.000 1.280 145 S HN 0.656 nan 8.310 nan 0.000 0.525 146 S N -0.448 115.209 115.700 -0.072 0.000 2.549 146 S HA 0.432 4.902 4.470 0.000 0.000 0.280 146 S C 0.630 175.224 174.600 -0.010 0.000 1.109 146 S CA -0.625 57.565 58.200 -0.017 0.000 0.905 146 S CB 1.127 64.319 63.200 -0.015 0.000 1.081 146 S HN 0.678 nan 8.310 nan 0.000 0.477 147 M N 2.664 122.280 119.600 0.027 0.000 2.446 147 M HA -0.034 4.446 4.480 0.000 0.000 0.263 147 M C 2.104 178.421 176.300 0.029 0.000 1.066 147 M CA 1.323 56.638 55.300 0.025 0.000 1.087 147 M CB -0.509 32.111 32.600 0.033 0.000 1.406 147 M HN 0.817 nan 8.290 nan 0.000 0.459 148 A N 0.384 123.239 122.820 0.058 0.000 2.125 148 A HA -0.023 4.297 4.320 0.000 0.000 0.219 148 A C 2.209 179.791 177.584 -0.003 0.000 1.156 148 A CA 1.586 53.666 52.037 0.071 0.000 0.671 148 A CB -1.159 17.971 19.000 0.217 0.000 0.794 148 A HN 0.564 nan 8.150 nan 0.000 0.459 149 G N -1.169 107.601 108.800 -0.050 0.000 2.679 149 G HA2 0.028 3.988 3.960 0.000 0.000 0.212 149 G HA3 0.028 3.988 3.960 0.000 0.000 0.212 149 G C 1.182 176.064 174.900 -0.030 0.000 1.137 149 G CA 0.860 45.920 45.100 -0.066 0.000 0.787 149 G HN 0.651 nan 8.290 nan 0.000 0.534 150 E N -0.807 119.386 120.200 -0.012 0.000 2.467 150 E HA 0.074 4.424 4.350 0.000 0.000 0.213 150 E C 0.024 176.625 176.600 0.001 0.000 0.823 150 E CA -0.497 55.900 56.400 -0.006 0.000 1.233 150 E CB 0.484 30.183 29.700 -0.003 0.000 1.233 150 E HN 0.162 nan 8.360 nan 0.000 0.585 151 N N 1.550 120.256 118.700 0.010 0.000 2.434 151 N HA 0.192 4.932 4.740 0.000 0.000 0.266 151 N C -0.238 175.286 175.510 0.022 0.000 1.223 151 N CA 0.287 53.346 53.050 0.014 0.000 0.972 151 N CB 1.252 39.751 38.487 0.020 0.000 1.207 151 N HN -0.032 nan 8.380 nan 0.000 0.525 152 T N -2.133 112.433 114.554 0.020 0.000 2.881 152 T HA 0.709 5.059 4.350 0.000 0.000 0.290 152 T C -0.631 174.085 174.700 0.025 0.000 1.000 152 T CA -0.843 61.272 62.100 0.025 0.000 0.978 152 T CB 1.052 69.929 68.868 0.015 0.000 0.997 152 T HN 0.485 nan 8.240 nan 0.000 0.443 153 N N 0.012 118.734 118.700 0.037 0.000 2.708 153 N HA 0.561 5.301 4.740 0.000 0.000 0.257 153 N C -0.620 174.915 175.510 0.041 0.000 1.373 153 N CA -1.122 51.948 53.050 0.034 0.000 0.843 153 N CB 2.183 40.693 38.487 0.038 0.000 1.503 153 N HN 0.844 nan 8.380 nan 0.000 0.504 154 V N 0.329 120.262 119.914 0.033 0.000 2.872 154 V HA 0.302 4.422 4.120 0.000 0.000 0.307 154 V C 0.701 176.831 176.094 0.061 0.000 1.072 154 V CA -0.122 62.203 62.300 0.040 0.000 1.148 154 V CB 0.606 32.446 31.823 0.028 0.000 0.954 154 V HN 0.783 nan 8.190 nan 0.000 0.490 155 R N 1.520 122.073 120.500 0.089 0.000 3.936 155 R HA -0.138 4.202 4.340 0.000 0.000 0.366 155 R C 0.389 176.757 176.300 0.114 0.000 1.158 155 R CA 1.277 57.440 56.100 0.104 0.000 0.969 155 R CB -1.802 28.539 30.300 0.068 0.000 1.504 155 R HN 0.837 nan 8.270 nan 0.000 0.538 156 M N -1.316 118.362 119.600 0.130 0.000 2.576 156 M HA 0.261 4.741 4.480 0.000 0.000 0.322 156 M C 1.840 178.249 176.300 0.182 0.000 1.184 156 M CA 0.352 55.740 55.300 0.148 0.000 0.967 156 M CB 0.313 32.990 32.600 0.129 0.000 1.372 156 M HN 0.162 nan 8.290 nan 0.000 0.509 157 A N 1.042 124.003 122.820 0.235 0.000 1.883 157 A HA -0.169 4.151 4.320 0.000 0.000 0.217 157 A C 2.359 180.139 177.584 0.326 0.000 1.186 157 A CA 2.717 54.956 52.037 0.337 0.000 0.624 157 A CB -0.528 18.743 19.000 0.451 0.000 0.822 157 A HN 0.559 nan 8.150 nan 0.000 0.444 158 S N -2.331 113.482 115.700 0.187 0.000 2.371 158 S HA -0.082 4.388 4.470 0.000 0.000 0.221 158 S C 1.999 176.494 174.600 -0.175 0.000 1.036 158 S CA 1.133 59.213 58.200 -0.201 0.000 0.965 158 S CB -0.801 62.288 63.200 -0.185 0.000 0.845 158 S HN 0.567 nan 8.310 nan 0.000 0.475 159 Y N 2.938 123.149 120.300 -0.148 0.000 2.220 159 Y HA 0.196 4.746 4.550 -0.000 0.000 0.291 159 Y C 2.513 178.316 175.900 -0.161 0.000 1.129 159 Y CA 0.984 58.978 58.100 -0.178 0.000 1.161 159 Y CB -0.963 37.439 38.460 -0.097 0.000 0.997 159 Y HN 0.297 nan 8.280 nan 0.000 0.522 160 G N -0.620 108.201 108.800 0.035 0.000 2.433 160 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 160 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 160 G C 1.867 176.714 174.900 -0.089 0.000 1.186 160 G CA 1.452 46.541 45.100 -0.018 0.000 0.779 160 G HN 0.507 nan 8.290 nan 0.000 0.543 161 S N 1.013 116.703 115.700 -0.017 0.000 2.423 161 S HA -0.132 4.338 4.470 0.000 0.000 0.231 161 S C 2.484 177.026 174.600 -0.097 0.000 1.014 161 S CA 1.804 60.036 58.200 0.053 0.000 0.965 161 S CB -0.501 62.856 63.200 0.261 0.000 0.785 161 S HN 0.618 nan 8.310 nan 0.000 0.495 162 S N 1.986 117.362 115.700 -0.540 0.000 2.387 162 S HA 0.030 4.500 4.470 0.000 0.000 0.226 162 S C 1.864 176.095 174.600 -0.615 0.000 1.026 162 S CA 0.449 57.978 58.200 -1.118 0.000 0.972 162 S CB -0.379 61.871 63.200 -1.583 0.000 0.814 162 S HN 0.358 nan 8.310 nan 0.000 0.477 163 K N 2.023 122.113 120.400 -0.517 0.000 2.097 163 K HA 0.258 4.578 4.320 0.000 0.000 0.205 163 K C 2.464 178.947 176.600 -0.195 0.000 1.050 163 K CA 1.216 57.278 56.287 -0.375 0.000 0.938 163 K CB -1.206 31.033 32.500 -0.436 0.000 0.718 163 K HN 0.511 nan 8.250 nan 0.000 0.442 164 A N 1.547 124.284 122.820 -0.139 0.000 1.933 164 A HA -0.084 4.236 4.320 0.000 0.000 0.218 164 A C 2.411 179.991 177.584 -0.006 0.000 1.175 164 A CA 2.006 54.011 52.037 -0.052 0.000 0.628 164 A CB -0.564 18.422 19.000 -0.024 0.000 0.814 164 A HN 0.282 nan 8.150 nan 0.000 0.444 165 A N -0.534 122.280 122.820 -0.009 0.000 1.933 165 A HA 0.005 4.325 4.320 0.000 0.000 0.218 165 A C 2.222 179.814 177.584 0.012 0.000 1.175 165 A CA 1.739 53.805 52.037 0.049 0.000 0.628 165 A CB -0.910 18.162 19.000 0.119 0.000 0.814 165 A HN 0.376 nan 8.150 nan 0.000 0.444 166 V N 0.954 120.825 119.914 -0.072 0.000 2.287 166 V HA -0.295 3.825 4.120 0.000 0.000 0.248 166 V C 2.352 178.445 176.094 -0.002 0.000 1.053 166 V CA 2.286 64.553 62.300 -0.055 0.000 1.027 166 V CB -1.062 30.690 31.823 -0.118 0.000 0.646 166 V HN 0.557 nan 8.190 nan 0.000 0.447 167 N N -0.333 118.368 118.700 0.002 0.000 2.069 167 N HA -0.197 4.543 4.740 0.000 0.000 0.191 167 N C 1.892 177.470 175.510 0.114 0.000 1.031 167 N CA 1.806 54.882 53.050 0.043 0.000 0.852 167 N CB -0.553 37.953 38.487 0.031 0.000 1.018 167 N HN 0.592 nan 8.380 nan 0.000 0.423 168 H N -0.098 118.971 119.070 -0.001 0.000 2.470 168 H HA 0.130 4.686 4.556 0.000 0.000 0.289 168 H C 1.857 177.198 175.328 0.022 0.000 1.033 168 H CA 0.457 56.512 56.048 0.011 0.000 1.331 168 H CB -0.274 29.493 29.762 0.008 0.000 1.414 168 H HN 0.106 nan 8.280 nan 0.000 0.545 169 L N -0.269 120.977 121.223 0.039 0.000 2.046 169 L HA -0.149 4.191 4.340 0.000 0.000 0.208 169 L C 2.122 178.999 176.870 0.011 0.000 1.077 169 L CA 1.989 56.828 54.840 -0.001 0.000 0.747 169 L CB -0.820 41.263 42.059 0.039 0.000 0.896 169 L HN 0.205 nan 8.230 nan 0.000 0.432 170 T N -0.323 114.248 114.554 0.028 0.000 2.652 170 T HA -0.225 4.125 4.350 0.000 0.000 0.267 170 T C 1.972 176.684 174.700 0.021 0.000 1.039 170 T CA 1.927 64.045 62.100 0.030 0.000 1.153 170 T CB -0.263 68.622 68.868 0.029 0.000 0.863 170 T HN 0.372 nan 8.240 nan 0.000 0.428 171 R N 0.976 121.482 120.500 0.011 0.000 2.083 171 R HA -0.025 4.315 4.340 0.000 0.000 0.237 171 R C 2.511 178.855 176.300 0.073 0.000 1.137 171 R CA 1.417 57.534 56.100 0.030 0.000 0.951 171 R CB -0.252 30.070 30.300 0.036 0.000 0.851 171 R HN 0.434 nan 8.270 nan 0.000 0.434 172 N N 0.975 119.642 118.700 -0.055 0.000 2.207 172 N HA -0.076 4.664 4.740 0.000 0.000 0.182 172 N C 1.989 177.576 175.510 0.127 0.000 1.020 172 N CA 1.258 54.306 53.050 -0.003 0.000 0.858 172 N CB 0.025 38.397 38.487 -0.192 0.000 0.991 172 N HN 0.299 nan 8.380 nan 0.000 0.427 173 I N -1.003 119.617 120.570 0.084 0.000 2.916 173 I HA 0.060 4.230 4.170 0.000 0.000 0.267 173 I C 2.109 178.278 176.117 0.086 0.000 1.263 173 I CA 0.519 61.886 61.300 0.111 0.000 1.471 173 I CB -0.228 37.858 38.000 0.143 0.000 1.089 173 I HN -0.152 nan 8.210 nan 0.000 0.468 174 A N 1.382 124.242 122.820 0.066 0.000 2.019 174 A HA -0.092 4.228 4.320 0.000 0.000 0.219 174 A C 1.898 179.411 177.584 -0.118 0.000 1.164 174 A CA 1.401 53.411 52.037 -0.044 0.000 0.644 174 A CB -0.980 17.955 19.000 -0.108 0.000 0.805 174 A HN 0.508 nan 8.150 nan 0.000 0.449 175 F N 0.373 120.302 119.950 -0.035 0.000 2.259 175 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 175 F C 1.963 177.755 175.800 -0.013 0.000 1.088 175 F CA 1.421 59.405 58.000 -0.028 0.000 1.358 175 F CB -0.037 38.943 39.000 -0.033 0.000 1.040 175 F HN 0.207 nan 8.300 nan 0.000 0.505 176 D N -0.336 120.157 120.400 0.154 0.000 2.137 176 D HA -0.082 4.558 4.640 0.000 0.000 0.202 176 D C 2.316 178.643 176.300 0.044 0.000 0.970 176 D CA 1.702 55.758 54.000 0.093 0.000 0.837 176 D CB -0.435 40.422 40.800 0.095 0.000 0.981 176 D HN 0.291 nan 8.370 nan 0.000 0.475 177 V N -1.883 118.045 119.914 0.023 0.000 3.650 177 V HA 0.365 4.485 4.120 0.000 0.000 0.271 177 V C 2.013 178.093 176.094 -0.023 0.000 1.281 177 V CA 0.885 63.184 62.300 -0.002 0.000 1.120 177 V CB -0.112 31.709 31.823 -0.004 0.000 0.856 177 V HN 0.047 nan 8.190 nan 0.000 0.443 178 G N 1.624 110.396 108.800 -0.046 0.000 2.459 178 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 178 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 178 G C -0.014 174.863 174.900 -0.039 0.000 1.183 178 G CA 1.389 46.446 45.100 -0.073 0.000 0.776 178 G HN 0.614 nan 8.290 nan 0.000 0.552 179 P HA -0.003 nan 4.420 nan 0.000 0.223 179 P C 1.623 178.920 177.300 -0.004 0.000 1.144 179 P CA 0.910 64.007 63.100 -0.005 0.000 0.783 179 P CB -0.024 31.680 31.700 0.007 0.000 0.771 180 M N -2.479 117.116 119.600 -0.008 0.000 2.494 180 M HA 0.276 4.756 4.480 0.000 0.000 0.232 180 M C 1.081 177.375 176.300 -0.009 0.000 1.137 180 M CA 0.601 55.896 55.300 -0.008 0.000 1.012 180 M CB -0.264 32.329 32.600 -0.011 0.000 1.567 180 M HN -0.003 nan 8.290 nan 0.000 0.486 181 G N 1.911 110.705 108.800 -0.010 0.000 2.148 181 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 181 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 181 G C -0.032 174.859 174.900 -0.016 0.000 0.981 181 G CA -0.171 44.924 45.100 -0.009 0.000 0.670 181 G HN 0.504 nan 8.290 nan 0.000 0.528 182 I N 0.496 121.053 120.570 -0.022 0.000 2.354 182 I HA 0.493 4.663 4.170 0.000 0.000 0.292 182 I C 0.687 176.779 176.117 -0.042 0.000 0.989 182 I CA -0.983 60.301 61.300 -0.026 0.000 1.188 182 I CB 1.319 39.308 38.000 -0.019 0.000 1.342 182 I HN -0.006 nan 8.210 nan 0.000 0.457 183 R N 4.604 125.075 120.500 -0.048 0.000 2.410 183 R HA 0.677 5.017 4.340 0.000 0.000 0.288 183 R C -1.094 175.176 176.300 -0.050 0.000 1.051 183 R CA -0.573 55.486 56.100 -0.067 0.000 1.021 183 R CB 1.483 31.736 30.300 -0.080 0.000 1.032 183 R HN 0.360 nan 8.270 nan 0.000 0.481 184 V N 3.107 122.989 119.914 -0.054 0.000 2.525 184 V HA 0.427 4.547 4.120 0.000 0.000 0.299 184 V C -0.566 175.512 176.094 -0.027 0.000 1.034 184 V CA -0.938 61.346 62.300 -0.026 0.000 0.863 184 V CB 1.528 33.347 31.823 -0.007 0.000 0.999 184 V HN 0.781 nan 8.190 nan 0.000 0.423 185 N N 2.058 120.751 118.700 -0.012 0.000 2.571 185 N HA 0.889 5.629 4.740 0.000 0.000 0.273 185 N C -0.737 174.781 175.510 0.014 0.000 1.340 185 N CA -0.445 52.602 53.050 -0.004 0.000 0.789 185 N CB 2.817 41.296 38.487 -0.013 0.000 1.514 185 N HN 0.798 nan 8.380 nan 0.000 0.499 186 A N 0.404 123.236 122.820 0.021 0.000 2.469 186 A HA 0.805 5.125 4.320 0.000 0.000 0.299 186 A C -1.042 176.563 177.584 0.034 0.000 1.098 186 A CA -0.529 51.521 52.037 0.023 0.000 0.737 186 A CB 1.175 20.183 19.000 0.014 0.000 1.312 186 A HN 0.562 nan 8.150 nan 0.000 0.414 187 I N 0.630 121.218 120.570 0.031 0.000 2.569 187 I HA 0.590 4.760 4.170 0.000 0.000 0.296 187 I C 0.242 176.371 176.117 0.020 0.000 1.028 187 I CA -0.600 60.722 61.300 0.037 0.000 1.082 187 I CB 2.249 40.278 38.000 0.048 0.000 1.264 187 I HN 0.720 nan 8.210 nan 0.000 0.429 188 A N 7.856 130.689 122.820 0.022 0.000 2.399 188 A HA 0.679 5.000 4.320 0.000 0.000 0.327 188 A C -2.660 174.937 177.584 0.023 0.000 1.367 188 A CA -1.510 50.536 52.037 0.015 0.000 0.842 188 A CB 0.087 19.094 19.000 0.011 0.000 1.142 188 A HN 0.299 nan 8.150 nan 0.000 0.495 189 P HA 0.340 nan 4.420 nan 0.000 0.279 189 P C 0.632 177.948 177.300 0.026 0.000 1.239 189 P CA 0.247 63.361 63.100 0.024 0.000 0.789 189 P CB 1.494 33.207 31.700 0.022 0.000 0.933 190 G N 1.565 110.379 108.800 0.024 0.000 2.553 190 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 190 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 190 G C -0.452 174.460 174.900 0.020 0.000 1.349 190 G CA -0.542 44.572 45.100 0.024 0.000 1.037 190 G HN 0.614 nan 8.290 nan 0.000 0.508 191 A N -0.386 122.445 122.820 0.018 0.000 2.491 191 A HA 0.451 4.771 4.320 0.000 0.000 0.261 191 A C 0.190 177.780 177.584 0.009 0.000 1.101 191 A CA -0.091 51.954 52.037 0.013 0.000 0.772 191 A CB -0.209 18.798 19.000 0.011 0.000 1.043 191 A HN 0.371 nan 8.150 nan 0.000 0.501 192 I N 2.321 122.896 120.570 0.008 0.000 2.488 192 I HA 0.260 4.430 4.170 0.000 0.000 0.299 192 I C 0.732 176.851 176.117 0.003 0.000 0.984 192 I CA -0.619 60.684 61.300 0.005 0.000 1.250 192 I CB 1.268 39.271 38.000 0.005 0.000 1.389 192 I HN 0.567 nan 8.210 nan 0.000 0.488 193 K N 3.568 123.969 120.400 0.002 0.000 2.339 193 K HA 0.351 4.671 4.320 0.000 0.000 0.286 193 K C -0.383 176.217 176.600 0.000 0.000 1.050 193 K CA 0.171 56.459 56.287 0.000 0.000 0.956 193 K CB 0.740 33.240 32.500 -0.000 0.000 0.990 193 K HN 0.690 nan 8.250 nan 0.000 0.475 203 P HA -0.119 nan 4.420 nan 0.000 0.216 203 P C 1.195 178.490 177.300 -0.008 0.000 1.157 203 P CA 1.563 64.659 63.100 -0.007 0.000 0.880 203 P CB 0.066 31.762 31.700 -0.006 0.000 0.791 204 E N -0.862 119.333 120.200 -0.007 0.000 2.072 204 E HA -0.110 4.240 4.350 0.000 0.000 0.191 204 E C 2.277 178.872 176.600 -0.009 0.000 0.985 204 E CA 1.512 57.907 56.400 -0.008 0.000 0.801 204 E CB -1.447 28.249 29.700 -0.007 0.000 0.750 204 E HN 0.231 nan 8.360 nan 0.000 0.452 205 I N 0.666 121.232 120.570 -0.007 0.000 2.394 205 I HA -0.146 4.024 4.170 0.000 0.000 0.251 205 I C 2.105 178.218 176.117 -0.007 0.000 1.136 205 I CA 1.758 63.054 61.300 -0.006 0.000 1.425 205 I CB -0.840 37.157 38.000 -0.005 0.000 1.079 205 I HN 0.082 nan 8.210 nan 0.000 0.425 206 E N 0.527 120.722 120.200 -0.008 0.000 2.031 206 E HA -0.245 4.105 4.350 0.000 0.000 0.193 206 E C 2.743 179.335 176.600 -0.013 0.000 0.994 206 E CA 1.861 58.256 56.400 -0.008 0.000 0.800 206 E CB -0.244 29.451 29.700 -0.008 0.000 0.752 206 E HN 0.754 nan 8.360 nan 0.000 0.447 207 R N 0.969 121.459 120.500 -0.016 0.000 2.091 207 R HA -0.093 4.247 4.340 0.000 0.000 0.238 207 R C 2.266 178.547 176.300 -0.032 0.000 1.136 207 R CA 1.840 57.925 56.100 -0.024 0.000 0.959 207 R CB -1.536 28.750 30.300 -0.023 0.000 0.856 207 R HN 0.283 nan 8.270 nan 0.000 0.437 208 A N 0.726 123.531 122.820 -0.024 0.000 1.858 208 A HA -0.090 4.230 4.320 0.000 0.000 0.216 208 A C 2.569 180.140 177.584 -0.022 0.000 1.190 208 A CA 1.911 53.933 52.037 -0.025 0.000 0.617 208 A CB -0.426 18.567 19.000 -0.012 0.000 0.827 208 A HN 0.569 nan 8.150 nan 0.000 0.443 209 M N -0.724 118.870 119.600 -0.009 0.000 2.195 209 M HA -0.127 4.353 4.480 0.000 0.000 0.260 209 M C 1.327 177.625 176.300 -0.002 0.000 1.066 209 M CA 1.273 56.574 55.300 0.002 0.000 1.089 209 M CB -0.411 32.191 32.600 0.003 0.000 1.377 209 M HN 0.335 nan 8.290 nan 0.000 0.411 210 L N -0.554 120.656 121.223 -0.022 0.000 2.628 210 L HA 0.040 4.380 4.340 0.000 0.000 0.229 210 L C 2.712 179.541 176.870 -0.068 0.000 1.137 210 L CA -0.217 54.606 54.840 -0.027 0.000 0.909 210 L CB -0.770 41.275 42.059 -0.023 0.000 1.137 210 L HN 0.217 nan 8.230 nan 0.000 0.470 211 K N -0.415 119.907 120.400 -0.130 0.000 2.074 211 K HA -0.184 4.136 4.320 0.000 0.000 0.209 211 K C 1.446 177.790 176.600 -0.427 0.000 1.048 211 K CA 1.642 57.742 56.287 -0.312 0.000 0.926 211 K CB -0.725 31.507 32.500 -0.447 0.000 0.713 211 K HN 0.463 nan 8.250 nan 0.000 0.444 212 H N -0.481 118.590 119.070 0.001 0.000 2.475 212 H HA 0.208 4.764 4.556 -0.000 0.000 0.276 212 H C -0.609 174.720 175.328 0.002 0.000 1.126 212 H CA -0.122 55.927 56.048 0.002 0.000 1.023 212 H CB 0.197 29.961 29.762 0.002 0.000 1.669 212 H HN 0.272 nan 8.280 nan 0.000 0.573 213 T N 2.915 117.506 114.554 0.062 0.000 2.853 213 T HA 0.143 4.493 4.350 0.000 0.000 0.317 213 T C -1.561 173.154 174.700 0.024 0.000 1.059 213 T CA -1.314 60.811 62.100 0.041 0.000 0.954 213 T CB 2.029 70.911 68.868 0.023 0.000 0.994 213 T HN 0.063 nan 8.240 nan 0.000 0.479 214 P HA -0.112 nan 4.420 nan 0.000 0.217 214 P C 1.325 178.630 177.300 0.007 0.000 1.158 214 P CA 1.116 64.227 63.100 0.018 0.000 0.887 214 P CB 0.108 31.820 31.700 0.019 0.000 0.792 215 L N -2.703 118.523 121.223 0.006 0.000 2.551 215 L HA 0.096 4.436 4.340 0.000 0.000 0.228 215 L C 1.407 178.275 176.870 -0.003 0.000 1.153 215 L CA 0.686 55.526 54.840 -0.000 0.000 0.851 215 L CB -1.250 40.808 42.059 -0.001 0.000 0.959 215 L HN 0.146 nan 8.230 nan 0.000 0.451 216 G N 1.845 110.643 108.800 -0.003 0.000 2.283 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 216 G C 0.214 175.109 174.900 -0.008 0.000 1.029 216 G CA 0.824 45.919 45.100 -0.009 0.000 0.840 216 G HN 0.626 nan 8.290 nan 0.000 0.505 217 R N -1.952 118.545 120.500 -0.005 0.000 2.692 217 R HA 0.767 5.107 4.340 0.000 0.000 0.269 217 R C -0.294 176.005 176.300 -0.001 0.000 1.030 217 R CA -1.331 54.767 56.100 -0.004 0.000 0.882 217 R CB 0.919 31.216 30.300 -0.005 0.000 1.250 217 R HN 0.092 nan 8.270 nan 0.000 0.465 218 L N 0.869 122.092 121.223 -0.001 0.000 2.475 218 L HA 0.488 4.828 4.340 0.000 0.000 0.253 218 L C 1.091 177.962 176.870 0.002 0.000 1.198 218 L CA -0.214 54.627 54.840 0.002 0.000 0.814 218 L CB 0.767 42.826 42.059 0.001 0.000 1.134 218 L HN 0.932 nan 8.230 nan 0.000 0.478 219 G N -0.019 108.783 108.800 0.004 0.000 2.562 219 G HA2 0.398 4.358 3.960 0.000 0.000 0.275 219 G HA3 0.398 4.358 3.960 0.000 0.000 0.275 219 G C -0.699 174.203 174.900 0.003 0.000 1.196 219 G CA -0.415 44.688 45.100 0.004 0.000 0.908 219 G HN 0.512 nan 8.290 nan 0.000 0.524 220 E N -0.788 119.413 120.200 0.003 0.000 2.263 220 E HA 0.459 4.809 4.350 0.000 0.000 0.264 220 E C 1.054 177.658 176.600 0.005 0.000 0.923 220 E CA -0.565 55.837 56.400 0.003 0.000 0.802 220 E CB 1.873 31.574 29.700 0.002 0.000 1.228 220 E HN 0.375 nan 8.360 nan 0.000 0.417 221 A N 1.192 124.015 122.820 0.004 0.000 1.972 221 A HA -0.248 4.072 4.320 0.000 0.000 0.219 221 A C 1.928 179.517 177.584 0.008 0.000 1.169 221 A CA 1.806 53.845 52.037 0.004 0.000 0.635 221 A CB -0.230 18.770 19.000 -0.000 0.000 0.810 221 A HN 0.436 nan 8.150 nan 0.000 0.446 222 Q N 0.404 120.210 119.800 0.010 0.000 2.170 222 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 222 Q C 1.382 177.394 176.000 0.020 0.000 0.976 222 Q CA 1.852 57.665 55.803 0.017 0.000 0.858 222 Q CB -0.329 28.418 28.738 0.014 0.000 0.907 222 Q HN 0.662 nan 8.270 nan 0.000 0.433 223 D N -0.185 120.223 120.400 0.013 0.000 2.116 223 D HA -0.182 4.458 4.640 0.000 0.000 0.193 223 D C 1.720 178.036 176.300 0.027 0.000 0.998 223 D CA 1.346 55.353 54.000 0.012 0.000 0.836 223 D CB -0.078 40.726 40.800 0.006 0.000 0.951 223 D HN 0.298 nan 8.370 nan 0.000 0.449 224 I N 1.437 122.024 120.570 0.028 0.000 2.179 224 I HA -0.181 3.989 4.170 0.000 0.000 0.242 224 I C 2.658 178.811 176.117 0.060 0.000 1.088 224 I CA 0.670 61.993 61.300 0.039 0.000 1.357 224 I CB -1.622 36.392 38.000 0.022 0.000 1.051 224 I HN -0.125 nan 8.210 nan 0.000 0.409 225 A N 1.357 124.207 122.820 0.051 0.000 1.940 225 A HA -0.227 4.093 4.320 0.000 0.000 0.219 225 A C 2.113 179.791 177.584 0.157 0.000 1.176 225 A CA 1.910 53.999 52.037 0.086 0.000 0.631 225 A CB -0.790 18.245 19.000 0.059 0.000 0.814 225 A HN 0.426 nan 8.150 nan 0.000 0.446 226 N N 0.478 119.242 118.700 0.106 0.000 2.104 226 N HA -0.130 4.610 4.740 0.000 0.000 0.190 226 N C 1.821 177.420 175.510 0.150 0.000 1.024 226 N CA 1.698 54.807 53.050 0.099 0.000 0.853 226 N CB -0.569 37.935 38.487 0.028 0.000 1.008 226 N HN 0.493 nan 8.380 nan 0.000 0.424 227 A N 0.615 123.520 122.820 0.143 0.000 1.929 227 A HA 0.153 4.473 4.320 0.000 0.000 0.216 227 A C 2.335 180.079 177.584 0.267 0.000 1.176 227 A CA 1.622 53.779 52.037 0.200 0.000 0.628 227 A CB -0.746 18.336 19.000 0.137 0.000 0.816 227 A HN 0.299 nan 8.150 nan 0.000 0.444 228 A N -0.136 122.826 122.820 0.237 0.000 1.877 228 A HA -0.060 4.260 4.320 0.000 0.000 0.216 228 A C 2.126 179.967 177.584 0.427 0.000 1.186 228 A CA 1.785 54.003 52.037 0.301 0.000 0.620 228 A CB -0.743 18.394 19.000 0.227 0.000 0.822 228 A HN 0.700 nan 8.150 nan 0.000 0.443 229 L N -1.155 120.338 121.223 0.450 0.000 1.971 229 L HA -0.184 4.156 4.340 0.000 0.000 0.215 229 L C 2.221 179.172 176.870 0.135 0.000 1.072 229 L CA 2.705 57.646 54.840 0.168 0.000 0.758 229 L CB -1.045 41.110 42.059 0.160 0.000 0.889 229 L HN 0.448 nan 8.230 nan 0.000 0.433 230 F N 0.017 120.039 119.950 0.119 0.000 2.063 230 F HA -0.307 4.220 4.527 0.000 0.000 0.298 230 F C 2.126 177.977 175.800 0.085 0.000 1.105 230 F CA 2.293 60.392 58.000 0.165 0.000 1.215 230 F CB -0.687 38.416 39.000 0.171 0.000 0.972 230 F HN 0.122 nan 8.300 nan 0.000 0.483 231 L N -0.989 120.171 121.223 -0.103 0.000 2.291 231 L HA -0.198 4.142 4.340 0.000 0.000 0.214 231 L C 1.951 178.712 176.870 -0.181 0.000 1.120 231 L CA 0.729 55.418 54.840 -0.252 0.000 0.799 231 L CB -0.550 41.499 42.059 -0.016 0.000 0.925 231 L HN 0.280 nan 8.230 nan 0.000 0.446 232 C N -0.856 118.381 119.300 -0.106 0.000 2.754 232 C HA 0.151 4.611 4.460 0.000 0.000 0.276 232 C C 1.565 176.437 174.990 -0.196 0.000 1.264 232 C CA -0.451 58.498 59.018 -0.115 0.000 1.700 232 C CB -1.089 26.614 27.740 -0.062 0.000 1.885 232 C HN 0.502 nan 8.230 nan 0.000 0.607 233 S N 0.733 116.300 115.700 -0.221 0.000 2.718 233 S HA 0.478 4.948 4.470 0.000 0.000 0.300 233 S C -2.140 172.333 174.600 -0.212 0.000 1.117 233 S CA -0.894 57.183 58.200 -0.205 0.000 1.002 233 S CB 1.275 64.376 63.200 -0.164 0.000 1.092 233 S HN -0.055 nan 8.310 nan 0.000 0.542 234 P HA 0.082 nan 4.420 nan 0.000 0.222 234 P C 1.321 178.487 177.300 -0.223 0.000 1.147 234 P CA 1.308 64.307 63.100 -0.168 0.000 0.790 234 P CB -0.259 31.363 31.700 -0.130 0.000 0.780 235 A N 0.116 122.733 122.820 -0.339 0.000 2.076 235 A HA -0.007 4.313 4.320 0.000 0.000 0.220 235 A C 1.945 179.387 177.584 -0.236 0.000 1.160 235 A CA 1.780 53.583 52.037 -0.390 0.000 0.653 235 A CB -1.132 17.387 19.000 -0.801 0.000 0.801 235 A HN 0.238 nan 8.150 nan 0.000 0.455 236 A N -1.310 121.268 122.820 -0.404 0.000 2.594 236 A HA 0.649 4.969 4.320 0.000 0.000 0.287 236 A C 1.622 179.084 177.584 -0.203 0.000 1.227 236 A CA 0.768 52.537 52.037 -0.446 0.000 0.952 236 A CB -0.495 17.974 19.000 -0.886 0.000 1.161 236 A HN 0.838 nan 8.150 nan 0.000 0.524 237 A N -1.173 121.582 122.820 -0.109 0.000 2.076 237 A HA -0.140 4.180 4.320 0.000 0.000 0.220 237 A C 1.302 178.949 177.584 0.104 0.000 1.160 237 A CA 1.165 53.188 52.037 -0.024 0.000 0.653 237 A CB -0.493 18.495 19.000 -0.020 0.000 0.801 237 A HN 0.774 nan 8.150 nan 0.000 0.455 238 W N -0.031 121.207 121.300 -0.103 0.000 3.015 238 W HA 0.488 5.148 4.660 -0.000 0.000 0.429 238 W C -0.573 175.903 176.519 -0.071 0.000 0.976 238 W CA -0.916 56.383 57.345 -0.077 0.000 2.086 238 W CB 0.074 29.502 29.460 -0.053 0.000 1.125 238 W HN 0.023 nan 8.180 nan 0.000 0.721 239 I N 2.110 122.609 120.570 -0.118 0.000 2.389 239 I HA 0.341 4.511 4.170 0.000 0.000 0.288 239 I C 0.160 176.165 176.117 -0.187 0.000 0.999 239 I CA -0.586 60.608 61.300 -0.177 0.000 1.129 239 I CB 1.585 39.512 38.000 -0.123 0.000 1.288 239 I HN -0.291 nan 8.210 nan 0.000 0.444 240 S N 3.378 118.947 115.700 -0.219 0.000 2.537 240 S HA 0.651 5.121 4.470 0.000 0.000 0.271 240 S C 0.226 174.731 174.600 -0.159 0.000 1.148 240 S CA 0.319 58.412 58.200 -0.178 0.000 0.868 240 S CB 1.752 64.829 63.200 -0.206 0.000 1.115 240 S HN 1.095 nan 8.310 nan 0.000 0.461 241 G N 2.264 111.006 108.800 -0.097 0.000 2.148 241 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 241 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 241 G C -0.299 174.592 174.900 -0.014 0.000 0.981 241 G CA 0.262 45.334 45.100 -0.047 0.000 0.670 241 G HN 0.655 nan 8.290 nan 0.000 0.528 242 Q N -0.504 119.284 119.800 -0.020 0.000 2.226 242 Q HA 0.678 5.018 4.340 0.000 0.000 0.256 242 Q C -0.011 176.002 176.000 0.021 0.000 0.962 242 Q CA -0.712 55.093 55.803 0.003 0.000 0.887 242 Q CB 2.304 31.042 28.738 0.001 0.000 1.282 242 Q HN 0.355 nan 8.270 nan 0.000 0.449 243 V N 2.872 122.805 119.914 0.031 0.000 2.350 243 V HA 0.274 4.394 4.120 0.000 0.000 0.285 243 V C -0.554 175.564 176.094 0.040 0.000 1.014 243 V CA -0.817 61.503 62.300 0.034 0.000 0.831 243 V CB 1.315 33.156 31.823 0.030 0.000 1.000 243 V HN 0.539 nan 8.190 nan 0.000 0.433 244 L N 5.168 126.421 121.223 0.051 0.000 2.264 244 L HA 0.615 4.955 4.340 0.000 0.000 0.289 244 L C 0.374 177.272 176.870 0.048 0.000 1.044 244 L CA 0.728 55.604 54.840 0.061 0.000 0.807 244 L CB 1.555 43.672 42.059 0.097 0.000 1.192 244 L HN 0.669 nan 8.230 nan 0.000 0.425 245 T N 4.895 119.471 114.554 0.038 0.000 2.744 245 T HA 0.479 4.829 4.350 0.000 0.000 0.291 245 T C -0.422 174.295 174.700 0.029 0.000 0.957 245 T CA -0.305 61.812 62.100 0.030 0.000 1.002 245 T CB 0.945 69.827 68.868 0.023 0.000 0.919 245 T HN 0.345 nan 8.240 nan 0.000 0.468 246 V N 4.218 124.148 119.914 0.028 0.000 2.266 246 V HA 0.463 4.583 4.120 0.000 0.000 0.271 246 V C 0.489 176.595 176.094 0.019 0.000 1.032 246 V CA -0.582 61.732 62.300 0.023 0.000 0.806 246 V CB 0.606 32.446 31.823 0.029 0.000 1.052 246 V HN 1.068 nan 8.190 nan 0.000 0.449 247 S N 1.290 117.000 115.700 0.017 0.000 3.029 247 S HA 0.375 4.845 4.470 0.000 0.000 0.244 247 S C 0.971 175.581 174.600 0.017 0.000 0.814 247 S CA 0.402 58.612 58.200 0.018 0.000 1.148 247 S CB 0.423 63.636 63.200 0.022 0.000 1.253 247 S HN 1.724 nan 8.310 nan 0.000 0.555 248 G N 0.565 109.372 108.800 0.012 0.000 2.155 248 G HA2 0.141 4.101 3.960 0.000 0.000 0.257 248 G HA3 0.141 4.101 3.960 0.000 0.000 0.257 248 G C 1.336 176.243 174.900 0.013 0.000 0.983 248 G CA 0.674 45.780 45.100 0.009 0.000 0.676 248 G HN 2.145 nan 8.290 nan 0.000 0.528 249 G N -2.523 106.286 108.800 0.015 0.000 2.179 249 G HA2 0.390 4.350 3.960 0.000 0.000 0.220 249 G HA3 0.390 4.350 3.960 0.000 0.000 0.220 249 G C 1.287 176.202 174.900 0.025 0.000 0.990 249 G CA 0.827 45.937 45.100 0.017 0.000 0.646 249 G HN 2.415 nan 8.290 nan 0.000 0.517 250 G N -1.744 107.074 108.800 0.030 0.000 2.706 250 G HA2 0.798 4.758 3.960 0.000 0.000 0.307 250 G HA3 0.798 4.758 3.960 0.000 0.000 0.307 250 G C -0.680 174.244 174.900 0.040 0.000 1.307 250 G CA 0.544 45.669 45.100 0.041 0.000 0.790 250 G HN 1.620 nan 8.290 nan 0.000 0.503 251 V N -1.974 117.970 119.914 0.050 0.000 2.513 251 V HA 0.766 4.887 4.120 0.000 0.000 0.299 251 V C -0.811 175.320 176.094 0.061 0.000 1.035 251 V CA -0.986 61.340 62.300 0.044 0.000 0.889 251 V CB 1.324 33.165 31.823 0.029 0.000 0.988 251 V HN 0.550 nan 8.190 nan 0.000 0.440 252 Q N 2.475 122.302 119.800 0.045 0.000 2.331 252 Q HA 0.721 5.061 4.340 0.000 0.000 0.257 252 Q C 0.102 176.126 176.000 0.039 0.000 0.957 252 Q CA 0.654 56.482 55.803 0.042 0.000 0.923 252 Q CB 1.383 30.137 28.738 0.027 0.000 1.212 252 Q HN 1.195 nan 8.270 nan 0.000 0.443 253 E N 1.675 121.904 120.200 0.047 0.000 2.363 253 E HA 0.643 4.993 4.350 0.000 0.000 0.281 253 E C -1.735 174.890 176.600 0.043 0.000 0.953 253 E CA -0.633 55.792 56.400 0.043 0.000 0.778 253 E CB 0.891 30.621 29.700 0.050 0.000 1.220 253 E HN 0.382 nan 8.360 nan 0.000 0.431 254 L N 0.000 121.240 121.223 0.028 0.000 2.949 254 L HA 0.000 4.340 4.340 0.000 0.000 0.249 254 L CA 0.000 54.854 54.840 0.023 0.000 0.813 254 L CB 0.000 42.066 42.059 0.012 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502