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 2jft_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMASVLSAAT ATDQGPVREN NQDACLADGI LYAVADGFGA RGHHASATAL DATA SEQUENCE KTLSAGFAAA PDRDGLLEAV QQANLRVFEL LGDEPTVSGT TLTAVAVFEP DATA SEQUENCE GQGGPLVVNI GDSPLYRIRD GHMEQLTDDH SVAGELVRMG EITRHEARWH DATA SEQUENCE PQRHLLTRAL GIGPHIGPDV FGIDCGPGDR LLISSDGLFA AADEALIVDA DATA SEQUENCE ATSPDPQVAV RRLVEVANDA GGSDNTTVVV IDLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.909 174.900 0.015 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 1 M N 0.831 120.440 119.600 0.016 0.000 2.409 1 M HA 0.676 5.156 4.480 0.001 0.000 0.329 1 M C 0.870 177.183 176.300 0.022 0.000 1.180 1 M CA -0.975 54.336 55.300 0.018 0.000 1.053 1 M CB 0.975 33.585 32.600 0.016 0.000 1.586 1 M HN 0.917 nan 8.290 nan 0.000 0.461 2 A N 1.503 124.337 122.820 0.024 0.000 2.406 2 A HA 0.314 4.634 4.320 0.001 0.000 0.243 2 A C 1.148 178.751 177.584 0.031 0.000 1.082 2 A CA -0.122 51.934 52.037 0.031 0.000 0.786 2 A CB 0.069 19.090 19.000 0.034 0.000 1.029 2 A HN 0.901 nan 8.150 nan 0.000 0.495 3 S N -0.654 115.070 115.700 0.040 0.000 2.387 3 S HA -0.013 4.458 4.470 0.001 0.000 0.226 3 S C 0.629 175.249 174.600 0.033 0.000 1.026 3 S CA 1.001 59.224 58.200 0.039 0.000 0.972 3 S CB -0.096 63.136 63.200 0.053 0.000 0.814 3 S HN 0.508 nan 8.310 nan 0.000 0.477 4 V N 2.702 122.641 119.914 0.041 0.000 2.370 4 V HA 0.294 4.415 4.120 0.001 0.000 0.283 4 V C 0.706 176.818 176.094 0.030 0.000 1.023 4 V CA -0.248 62.071 62.300 0.032 0.000 0.857 4 V CB 1.409 33.276 31.823 0.072 0.000 0.985 4 V HN 0.304 nan 8.190 nan 0.000 0.443 5 L N 2.654 123.884 121.223 0.012 0.000 2.102 5 L HA 0.192 4.532 4.340 0.001 0.000 0.202 5 L C 0.644 177.523 176.870 0.017 0.000 1.076 5 L CA 0.939 55.787 54.840 0.014 0.000 0.761 5 L CB 0.078 42.140 42.059 0.006 0.000 0.921 5 L HN 0.681 nan 8.230 nan 0.000 0.444 6 S N -1.623 114.081 115.700 0.005 0.000 2.547 6 S HA 0.771 5.242 4.470 0.001 0.000 0.270 6 S C -1.019 173.572 174.600 -0.014 0.000 1.150 6 S CA -0.549 57.656 58.200 0.009 0.000 0.850 6 S CB 2.460 65.661 63.200 0.002 0.000 1.118 6 S HN 0.195 nan 8.310 nan 0.000 0.461 7 A N 0.577 123.405 122.820 0.012 0.000 2.587 7 A HA 1.031 5.351 4.320 0.001 0.000 0.293 7 A C -1.174 176.428 177.584 0.030 0.000 1.087 7 A CA -0.459 51.570 52.037 -0.014 0.000 0.692 7 A CB 1.515 20.529 19.000 0.022 0.000 1.291 7 A HN 1.717 nan 8.150 nan 0.000 0.407 8 A N -0.062 122.769 122.820 0.018 0.000 2.606 8 A HA 0.964 5.284 4.320 0.001 0.000 0.293 8 A C -0.381 177.227 177.584 0.039 0.000 1.082 8 A CA 0.107 52.163 52.037 0.032 0.000 0.685 8 A CB 1.367 20.375 19.000 0.014 0.000 1.284 8 A HN 2.311 nan 8.150 nan 0.000 0.408 9 T N -1.622 112.958 114.554 0.044 0.000 2.903 9 T HA 0.925 5.275 4.350 0.001 0.000 0.299 9 T C -0.531 174.189 174.700 0.033 0.000 1.093 9 T CA -0.065 62.062 62.100 0.046 0.000 1.002 9 T CB 1.718 70.622 68.868 0.061 0.000 1.127 9 T HN 2.375 nan 8.240 nan 0.000 0.488 10 A N 1.075 123.913 122.820 0.031 0.000 2.549 10 A HA 0.856 5.176 4.320 0.001 0.000 0.297 10 A C -0.430 177.171 177.584 0.028 0.000 1.061 10 A CA -0.818 51.234 52.037 0.025 0.000 0.690 10 A CB 1.937 20.946 19.000 0.016 0.000 1.287 10 A HN 1.144 nan 8.150 nan 0.000 0.402 11 T N 0.092 114.662 114.554 0.026 0.000 2.912 11 T HA 0.635 4.985 4.350 0.001 0.000 0.299 11 T C -2.026 172.688 174.700 0.023 0.000 1.052 11 T CA -0.222 61.896 62.100 0.029 0.000 0.996 11 T CB 1.373 70.261 68.868 0.034 0.000 1.070 11 T HN 0.742 nan 8.240 nan 0.000 0.465 12 D N 1.969 122.383 120.400 0.023 0.000 2.970 12 D HA 0.283 4.923 4.640 0.001 0.000 0.230 12 D C 0.737 177.048 176.300 0.018 0.000 1.276 12 D CA -0.442 53.569 54.000 0.017 0.000 0.910 12 D CB 2.029 42.836 40.800 0.012 0.000 1.590 12 D HN 0.529 nan 8.370 nan 0.000 0.551 13 Q N 2.943 122.752 119.800 0.016 0.000 2.124 13 Q HA 0.069 4.409 4.340 0.001 0.000 0.202 13 Q C 0.822 176.829 176.000 0.011 0.000 0.977 13 Q CA 1.410 57.221 55.803 0.014 0.000 0.850 13 Q CB -0.093 28.650 28.738 0.008 0.000 0.901 13 Q HN 0.765 nan 8.270 nan 0.000 0.429 14 G N -0.023 108.783 108.800 0.009 0.000 2.829 14 G HA2 -0.193 3.767 3.960 0.001 0.000 0.628 14 G HA3 -0.193 3.767 3.960 0.001 0.000 0.628 14 G C -2.139 172.764 174.900 0.004 0.000 1.412 14 G CA -0.208 44.897 45.100 0.007 0.000 0.864 14 G HN 0.298 nan 8.290 nan 0.000 0.544 15 P HA 0.189 nan 4.420 nan 0.000 0.255 15 P C 1.341 178.641 177.300 0.001 0.000 1.248 15 P CA 1.007 64.108 63.100 0.001 0.000 0.807 15 P CB 0.441 32.142 31.700 0.001 0.000 1.150 16 V N -0.465 119.451 119.914 0.002 0.000 2.743 16 V HA 0.136 4.256 4.120 0.001 0.000 0.237 16 V C 1.216 177.310 176.094 -0.001 0.000 1.113 16 V CA 0.498 62.799 62.300 0.001 0.000 1.141 16 V CB -0.425 31.401 31.823 0.004 0.000 0.873 16 V HN -0.016 nan 8.190 nan 0.000 0.486 17 R N 1.482 121.982 120.500 0.001 0.000 2.643 17 R HA 0.140 4.480 4.340 0.001 0.000 0.270 17 R C 1.019 177.311 176.300 -0.012 0.000 1.061 17 R CA 0.190 56.288 56.100 -0.003 0.000 1.107 17 R CB 0.086 30.388 30.300 0.003 0.000 0.999 17 R HN 0.508 nan 8.270 nan 0.000 0.460 18 E N 0.872 121.058 120.200 -0.023 0.000 2.371 18 E HA -0.027 4.324 4.350 0.001 0.000 0.194 18 E C -0.329 176.239 176.600 -0.052 0.000 1.012 18 E CA 0.592 56.972 56.400 -0.034 0.000 0.860 18 E CB 0.204 29.880 29.700 -0.040 0.000 0.811 18 E HN 0.483 nan 8.360 nan 0.000 0.502 19 N N 0.137 118.802 118.700 -0.058 0.000 2.284 19 N HA 0.137 4.877 4.740 0.001 0.000 0.289 19 N C -1.229 174.262 175.510 -0.032 0.000 1.179 19 N CA -0.715 52.290 53.050 -0.076 0.000 0.774 19 N CB 1.179 39.563 38.487 -0.172 0.000 1.548 19 N HN -0.154 nan 8.380 nan 0.000 0.473 20 N N 1.212 119.905 118.700 -0.011 0.000 2.469 20 N HA 0.122 4.862 4.740 0.001 0.000 0.239 20 N C -0.583 174.952 175.510 0.042 0.000 1.053 20 N CA 0.137 53.199 53.050 0.019 0.000 0.937 20 N CB 0.521 39.025 38.487 0.028 0.000 1.163 20 N HN 0.532 nan 8.380 nan 0.000 0.509 21 Q N 0.750 120.579 119.800 0.047 0.000 2.280 21 Q HA 0.125 4.466 4.340 0.001 0.000 0.201 21 Q C -0.657 175.392 176.000 0.082 0.000 0.890 21 Q CA -0.149 55.703 55.803 0.080 0.000 0.947 21 Q CB 0.558 29.338 28.738 0.070 0.000 1.081 21 Q HN 0.538 nan 8.270 nan 0.000 0.502 22 D N 0.793 121.235 120.400 0.070 0.000 2.312 22 D HA 0.519 5.160 4.640 0.001 0.000 0.248 22 D C -0.536 175.800 176.300 0.061 0.000 1.086 22 D CA -0.012 54.028 54.000 0.066 0.000 0.948 22 D CB 1.308 42.144 40.800 0.060 0.000 1.162 22 D HN 0.147 nan 8.370 nan 0.000 0.446 23 A N -0.076 122.777 122.820 0.055 0.000 2.587 23 A HA 0.720 5.040 4.320 0.001 0.000 0.293 23 A C -0.778 176.831 177.584 0.043 0.000 1.087 23 A CA -0.700 51.365 52.037 0.047 0.000 0.692 23 A CB 0.977 20.002 19.000 0.042 0.000 1.291 23 A HN 0.781 nan 8.150 nan 0.000 0.407 24 C N -0.149 119.174 119.300 0.038 0.000 3.236 24 C HA 0.948 5.409 4.460 0.001 0.000 0.312 24 C C -1.339 173.666 174.990 0.026 0.000 1.374 24 C CA -0.859 58.182 59.018 0.039 0.000 1.455 24 C CB 0.754 28.524 27.740 0.051 0.000 1.834 24 C HN 1.618 nan 8.230 nan 0.000 0.460 25 L N 1.330 122.567 121.223 0.024 0.000 2.482 25 L HA 0.821 5.162 4.340 0.001 0.000 0.263 25 L C -0.617 176.241 176.870 -0.020 0.000 0.957 25 L CA -0.276 54.556 54.840 -0.013 0.000 0.836 25 L CB 1.843 43.876 42.059 -0.045 0.000 1.324 25 L HN 1.487 nan 8.230 nan 0.000 0.406 26 A N 3.217 126.000 122.820 -0.062 0.000 2.499 26 A HA 0.690 5.010 4.320 0.001 0.000 0.280 26 A C -1.652 175.786 177.584 -0.243 0.000 1.135 26 A CA -0.322 51.627 52.037 -0.147 0.000 0.744 26 A CB 0.712 19.801 19.000 0.148 0.000 1.213 26 A HN 0.601 nan 8.150 nan 0.000 0.434 27 D N 1.965 122.103 120.400 -0.437 0.000 2.470 27 D HA 0.503 5.143 4.640 0.001 0.000 0.233 27 D C 0.949 177.094 176.300 -0.258 0.000 1.372 27 D CA 1.236 55.092 54.000 -0.240 0.000 0.994 27 D CB 1.051 41.768 40.800 -0.138 0.000 1.377 27 D HN 1.390 nan 8.370 nan 0.000 0.586 28 G N 3.721 112.426 108.800 -0.157 0.000 2.620 28 G HA2 -0.341 3.619 3.960 0.001 0.000 0.315 28 G HA3 -0.341 3.619 3.960 0.001 0.000 0.315 28 G C 1.144 175.974 174.900 -0.118 0.000 1.179 28 G CA 0.845 45.900 45.100 -0.076 0.000 0.971 28 G HN 1.008 nan 8.290 nan 0.000 0.544 29 I N -0.994 119.530 120.570 -0.076 0.000 3.956 29 I HA 0.697 4.868 4.170 0.001 0.000 0.333 29 I C 0.653 176.607 176.117 -0.272 0.000 1.302 29 I CA -0.230 61.044 61.300 -0.044 0.000 1.122 29 I CB 0.389 38.403 38.000 0.023 0.000 1.013 29 I HN 0.318 nan 8.210 nan 0.000 0.405 30 L N 1.799 122.697 121.223 -0.542 0.000 2.282 30 L HA 0.555 4.896 4.340 0.001 0.000 0.288 30 L C -1.488 174.882 176.870 -0.833 0.000 1.033 30 L CA -0.264 54.191 54.840 -0.642 0.000 0.807 30 L CB 0.764 42.428 42.059 -0.657 0.000 1.209 30 L HN 0.059 nan 8.230 nan 0.000 0.423 31 Y N 3.930 124.113 120.300 -0.195 0.000 2.457 31 Y HA 0.837 5.387 4.550 0.001 0.000 0.343 31 Y C -0.037 175.799 175.900 -0.106 0.000 0.994 31 Y CA -0.519 57.513 58.100 -0.113 0.000 1.031 31 Y CB 2.175 40.585 38.460 -0.084 0.000 1.246 31 Y HN 0.786 nan 8.280 nan 0.000 0.449 32 A N 1.473 124.330 122.820 0.063 0.000 2.604 32 A HA 0.865 5.186 4.320 0.001 0.000 0.295 32 A C -2.094 175.515 177.584 0.042 0.000 1.067 32 A CA -0.729 51.323 52.037 0.025 0.000 0.683 32 A CB 1.305 20.292 19.000 -0.022 0.000 1.281 32 A HN 0.451 nan 8.150 nan 0.000 0.407 33 V N 0.277 120.214 119.914 0.038 0.000 2.735 33 V HA 0.837 4.957 4.120 0.001 0.000 0.310 33 V C 0.123 176.241 176.094 0.041 0.000 1.061 33 V CA -0.057 62.270 62.300 0.044 0.000 0.913 33 V CB 1.770 33.625 31.823 0.054 0.000 1.005 33 V HN 1.702 nan 8.190 nan 0.000 0.428 34 A N 2.361 125.209 122.820 0.046 0.000 2.353 34 A HA 0.706 5.026 4.320 0.001 0.000 0.299 34 A C -1.160 176.464 177.584 0.067 0.000 1.089 34 A CA -0.450 51.619 52.037 0.053 0.000 0.736 34 A CB 1.276 20.302 19.000 0.044 0.000 1.195 34 A HN 0.743 nan 8.150 nan 0.000 0.447 35 D N 2.806 123.256 120.400 0.084 0.000 2.454 35 D HA 0.486 5.126 4.640 0.001 0.000 0.225 35 D C 0.586 176.969 176.300 0.139 0.000 1.081 35 D CA 0.227 54.288 54.000 0.103 0.000 0.864 35 D CB 1.086 41.946 40.800 0.100 0.000 1.040 35 D HN 0.646 nan 8.370 nan 0.000 0.517 36 G N 2.337 111.204 108.800 0.112 0.000 2.539 36 G HA2 0.489 4.449 3.960 0.001 0.000 0.258 36 G HA3 0.489 4.449 3.960 0.001 0.000 0.258 36 G C -0.441 174.561 174.900 0.171 0.000 1.202 36 G CA -0.441 44.711 45.100 0.087 0.000 0.851 36 G HN 0.471 nan 8.290 nan 0.000 0.556 37 F N -0.742 119.243 119.950 0.059 0.000 2.629 37 F HA 0.843 5.370 4.527 0.000 0.000 0.316 37 F C 0.384 176.216 175.800 0.053 0.000 1.081 37 F CA -0.590 57.441 58.000 0.051 0.000 0.954 37 F CB 1.269 40.299 39.000 0.050 0.000 1.337 37 F HN 1.459 nan 8.300 nan 0.000 0.474 38 G N 0.395 109.344 108.800 0.248 0.000 2.757 38 G HA2 0.266 4.226 3.960 0.001 0.000 0.638 38 G HA3 0.266 4.226 3.960 0.001 0.000 0.638 38 G C 0.451 175.376 174.900 0.041 0.000 1.344 38 G CA -0.056 45.127 45.100 0.138 0.000 0.855 38 G HN 1.871 nan 8.290 nan 0.000 0.537 39 A N -0.452 122.385 122.820 0.028 0.000 2.019 39 A HA 0.075 4.396 4.320 0.001 0.000 0.219 39 A C 2.050 179.625 177.584 -0.015 0.000 1.164 39 A CA 2.141 54.176 52.037 -0.002 0.000 0.644 39 A CB -0.160 18.844 19.000 0.008 0.000 0.805 39 A HN 0.712 nan 8.150 nan 0.000 0.449 40 R N -1.006 119.499 120.500 0.008 0.000 2.652 40 R HA 0.166 4.506 4.340 0.001 0.000 0.372 40 R C 1.608 177.948 176.300 0.068 0.000 1.104 40 R CA 0.361 56.488 56.100 0.045 0.000 1.072 40 R CB 0.143 30.462 30.300 0.033 0.000 1.367 40 R HN 0.413 nan 8.270 nan 0.000 0.577 41 G N 1.304 110.133 108.800 0.050 0.000 2.450 41 G HA2 -0.306 3.654 3.960 0.001 0.000 0.220 41 G HA3 -0.306 3.654 3.960 0.001 0.000 0.220 41 G C 1.357 176.318 174.900 0.102 0.000 1.130 41 G CA 0.874 45.975 45.100 0.001 0.000 0.760 41 G HN 0.449 nan 8.290 nan 0.000 0.557 42 H N -0.165 118.855 119.070 -0.084 0.000 2.357 42 H HA -0.035 4.522 4.556 0.000 0.000 0.301 42 H C 1.997 177.355 175.328 0.050 0.000 1.082 42 H CA 1.552 57.580 56.048 -0.034 0.000 1.342 42 H CB -1.247 28.476 29.762 -0.064 0.000 1.389 42 H HN 0.583 nan 8.280 nan 0.000 0.511 43 H N 0.634 119.419 119.070 -0.475 0.000 2.387 43 H HA 0.063 4.619 4.556 0.000 0.000 0.299 43 H C 2.423 177.651 175.328 -0.167 0.000 1.090 43 H CA 0.722 56.539 56.048 -0.386 0.000 1.332 43 H CB 0.229 29.766 29.762 -0.375 0.000 1.386 43 H HN 0.526 nan 8.280 nan 0.000 0.516 44 A N 0.882 123.710 122.820 0.012 0.000 1.858 44 A HA -0.223 4.098 4.320 0.001 0.000 0.216 44 A C 2.581 180.162 177.584 -0.005 0.000 1.190 44 A CA 1.952 53.977 52.037 -0.021 0.000 0.617 44 A CB -0.752 18.195 19.000 -0.090 0.000 0.827 44 A HN 0.520 nan 8.150 nan 0.000 0.443 45 S N 0.111 115.818 115.700 0.012 0.000 2.368 45 S HA 0.091 4.562 4.470 0.001 0.000 0.224 45 S C 2.132 176.745 174.600 0.022 0.000 1.029 45 S CA 1.276 59.492 58.200 0.027 0.000 0.988 45 S CB -0.712 62.517 63.200 0.048 0.000 0.838 45 S HN 0.885 nan 8.310 nan 0.000 0.462 46 A N 1.852 124.684 122.820 0.020 0.000 1.898 46 A HA -0.009 4.311 4.320 0.001 0.000 0.216 46 A C 2.418 179.998 177.584 -0.007 0.000 1.181 46 A CA 2.012 54.055 52.037 0.010 0.000 0.620 46 A CB -1.624 17.382 19.000 0.010 0.000 0.819 46 A HN 0.553 nan 8.150 nan 0.000 0.442 47 T N 0.339 114.881 114.554 -0.020 0.000 2.746 47 T HA -0.008 4.342 4.350 0.001 0.000 0.267 47 T C 2.237 176.931 174.700 -0.009 0.000 1.039 47 T CA 1.506 63.590 62.100 -0.028 0.000 1.142 47 T CB -0.467 68.375 68.868 -0.044 0.000 0.866 47 T HN 0.596 nan 8.240 nan 0.000 0.444 48 A N 1.420 124.241 122.820 0.001 0.000 1.883 48 A HA -0.045 4.275 4.320 0.001 0.000 0.217 48 A C 2.302 179.891 177.584 0.009 0.000 1.186 48 A CA 1.359 53.402 52.037 0.010 0.000 0.624 48 A CB -0.877 18.134 19.000 0.018 0.000 0.822 48 A HN 0.485 nan 8.150 nan 0.000 0.444 49 L N -1.028 120.199 121.223 0.007 0.000 2.109 49 L HA -0.139 4.202 4.340 0.001 0.000 0.207 49 L C 2.613 179.483 176.870 0.001 0.000 1.086 49 L CA 1.670 56.511 54.840 0.002 0.000 0.760 49 L CB -0.458 41.603 42.059 0.003 0.000 0.910 49 L HN 0.482 nan 8.230 nan 0.000 0.437 50 K N 0.041 120.440 120.400 -0.001 0.000 2.032 50 K HA -0.173 4.147 4.320 0.001 0.000 0.209 50 K C 1.992 178.596 176.600 0.006 0.000 1.048 50 K CA 1.950 58.237 56.287 -0.001 0.000 0.927 50 K CB -0.015 32.479 32.500 -0.010 0.000 0.712 50 K HN 0.179 nan 8.250 nan 0.000 0.441 51 T N 1.765 116.323 114.554 0.007 0.000 2.777 51 T HA -0.131 4.219 4.350 0.001 0.000 0.266 51 T C 1.682 176.401 174.700 0.032 0.000 1.040 51 T CA 1.133 63.243 62.100 0.016 0.000 1.141 51 T CB -0.182 68.694 68.868 0.014 0.000 0.868 51 T HN 0.170 nan 8.240 nan 0.000 0.444 52 L N 1.188 122.428 121.223 0.029 0.000 2.012 52 L HA -0.060 4.280 4.340 0.001 0.000 0.210 52 L C 2.618 179.528 176.870 0.066 0.000 1.073 52 L CA 1.960 56.824 54.840 0.040 0.000 0.748 52 L CB -0.989 41.075 42.059 0.009 0.000 0.891 52 L HN 0.187 nan 8.230 nan 0.000 0.431 53 S N -0.934 114.790 115.700 0.040 0.000 2.356 53 S HA -0.186 4.284 4.470 0.001 0.000 0.223 53 S C 2.128 176.780 174.600 0.087 0.000 1.032 53 S CA 1.306 59.541 58.200 0.057 0.000 1.005 53 S CB -0.520 62.691 63.200 0.019 0.000 0.867 53 S HN 0.665 nan 8.310 nan 0.000 0.449 54 A N 0.650 123.503 122.820 0.055 0.000 1.902 54 A HA 0.146 4.466 4.320 0.001 0.000 0.217 54 A C 2.339 179.957 177.584 0.057 0.000 1.181 54 A CA 1.756 53.820 52.037 0.045 0.000 0.623 54 A CB -1.540 17.474 19.000 0.024 0.000 0.818 54 A HN 0.631 nan 8.150 nan 0.000 0.443 55 G N -1.660 107.186 108.800 0.076 0.000 2.403 55 G HA2 -0.150 3.810 3.960 0.001 0.000 0.216 55 G HA3 -0.150 3.810 3.960 0.001 0.000 0.216 55 G C 1.424 176.396 174.900 0.119 0.000 1.154 55 G CA 1.017 46.165 45.100 0.081 0.000 0.784 55 G HN 0.440 nan 8.290 nan 0.000 0.538 56 F N 2.386 122.343 119.950 0.012 0.000 2.146 56 F HA 0.121 4.648 4.527 0.000 0.000 0.298 56 F C 2.745 178.556 175.800 0.019 0.000 1.096 56 F CA 1.102 59.115 58.000 0.022 0.000 1.275 56 F CB -0.193 38.809 39.000 0.003 0.000 1.008 56 F HN 0.212 nan 8.300 nan 0.000 0.480 57 A N 0.064 122.905 122.820 0.035 0.000 1.972 57 A HA -0.010 4.310 4.320 0.001 0.000 0.219 57 A C 2.316 179.841 177.584 -0.099 0.000 1.169 57 A CA 1.493 53.496 52.037 -0.056 0.000 0.635 57 A CB -1.398 17.609 19.000 0.013 0.000 0.810 57 A HN 0.433 nan 8.150 nan 0.000 0.446 58 A N -1.358 121.424 122.820 -0.063 0.000 2.066 58 A HA 0.488 4.809 4.320 0.001 0.000 0.218 58 A C 1.206 178.736 177.584 -0.090 0.000 1.157 58 A CA 1.349 53.351 52.037 -0.058 0.000 0.670 58 A CB -0.315 18.671 19.000 -0.024 0.000 0.804 58 A HN 1.415 nan 8.150 nan 0.000 0.453 59 A N -0.005 122.727 122.820 -0.147 0.000 3.277 59 A HA 0.533 4.853 4.320 0.001 0.000 0.281 59 A C -2.971 174.430 177.584 -0.305 0.000 1.179 59 A CA -0.743 51.202 52.037 -0.154 0.000 0.879 59 A CB 0.482 19.442 19.000 -0.067 0.000 1.374 59 A HN 0.091 nan 8.150 nan 0.000 0.590 60 P HA 0.277 nan 4.420 nan 0.000 0.231 60 P C -1.234 175.932 177.300 -0.225 0.000 1.811 60 P CA 0.526 63.081 63.100 -0.909 0.000 1.051 60 P CB 0.117 31.329 31.700 -0.813 0.000 1.951 61 D N -0.066 120.320 120.400 -0.023 0.000 2.752 61 D HA 0.165 4.806 4.640 0.001 0.000 0.313 61 D C 1.104 177.469 176.300 0.108 0.000 1.225 61 D CA -1.051 52.912 54.000 -0.061 0.000 0.976 61 D CB 0.988 41.688 40.800 -0.167 0.000 1.443 61 D HN -0.068 nan 8.370 nan 0.000 0.515 62 R N -0.292 120.091 120.500 -0.195 0.000 2.083 62 R HA -0.148 4.192 4.340 0.001 0.000 0.237 62 R C 0.782 177.143 176.300 0.103 0.000 1.137 62 R CA 1.921 58.044 56.100 0.037 0.000 0.951 62 R CB -0.340 29.896 30.300 -0.106 0.000 0.851 62 R HN 0.391 nan 8.270 nan 0.000 0.434 63 D N -0.573 119.843 120.400 0.027 0.000 2.144 63 D HA -0.078 4.562 4.640 0.001 0.000 0.200 63 D C 1.738 178.083 176.300 0.075 0.000 0.978 63 D CA 1.503 55.526 54.000 0.039 0.000 0.833 63 D CB -0.499 40.302 40.800 0.003 0.000 0.961 63 D HN 0.535 nan 8.370 nan 0.000 0.470 64 G N 0.832 109.683 108.800 0.085 0.000 2.422 64 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 64 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 64 G C 1.597 176.625 174.900 0.213 0.000 1.146 64 G CA 0.506 45.666 45.100 0.101 0.000 0.769 64 G HN 0.245 nan 8.290 nan 0.000 0.547 65 L N 0.439 121.875 121.223 0.356 0.000 2.046 65 L HA 0.096 4.437 4.340 0.001 0.000 0.208 65 L C 2.671 179.655 176.870 0.191 0.000 1.077 65 L CA 1.414 56.479 54.840 0.376 0.000 0.747 65 L CB -0.435 41.865 42.059 0.402 0.000 0.896 65 L HN 0.206 nan 8.230 nan 0.000 0.432 66 L N -0.720 120.595 121.223 0.154 0.000 2.093 66 L HA -0.162 4.178 4.340 0.001 0.000 0.208 66 L C 2.551 179.471 176.870 0.084 0.000 1.085 66 L CA 1.297 56.197 54.840 0.101 0.000 0.755 66 L CB -0.568 41.541 42.059 0.082 0.000 0.904 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 E N 0.775 121.025 120.200 0.084 0.000 2.110 67 E HA -0.198 4.152 4.350 0.001 0.000 0.193 67 E C 2.099 178.741 176.600 0.071 0.000 0.988 67 E CA 1.470 57.910 56.400 0.066 0.000 0.804 67 E CB -0.073 29.660 29.700 0.055 0.000 0.745 67 E HN 0.354 nan 8.360 nan 0.000 0.458 68 A N 0.035 122.913 122.820 0.097 0.000 1.933 68 A HA -0.113 4.208 4.320 0.001 0.000 0.218 68 A C 2.461 180.086 177.584 0.069 0.000 1.175 68 A CA 1.534 53.627 52.037 0.094 0.000 0.628 68 A CB -0.639 18.447 19.000 0.144 0.000 0.814 68 A HN 0.206 nan 8.150 nan 0.000 0.444 69 V N -0.026 119.928 119.914 0.068 0.000 2.358 69 V HA -0.240 3.881 4.120 0.001 0.000 0.246 69 V C 2.715 178.835 176.094 0.043 0.000 1.047 69 V CA 1.929 64.259 62.300 0.050 0.000 1.035 69 V CB -0.696 31.158 31.823 0.051 0.000 0.658 69 V HN 0.542 nan 8.190 nan 0.000 0.452 70 Q N -0.443 119.384 119.800 0.045 0.000 2.084 70 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 70 Q C 2.363 178.381 176.000 0.031 0.000 0.978 70 Q CA 1.350 57.174 55.803 0.035 0.000 0.844 70 Q CB -0.398 28.364 28.738 0.039 0.000 0.898 70 Q HN 0.589 nan 8.270 nan 0.000 0.426 71 Q N 0.061 119.882 119.800 0.036 0.000 2.119 71 Q HA -0.028 4.312 4.340 0.001 0.000 0.201 71 Q C 2.021 178.039 176.000 0.030 0.000 0.972 71 Q CA 1.332 57.153 55.803 0.031 0.000 0.847 71 Q CB -0.448 28.309 28.738 0.033 0.000 0.903 71 Q HN 0.366 nan 8.270 nan 0.000 0.433 72 A N 1.371 124.210 122.820 0.033 0.000 1.902 72 A HA -0.261 4.059 4.320 0.001 0.000 0.217 72 A C 2.014 179.618 177.584 0.034 0.000 1.181 72 A CA 1.876 53.930 52.037 0.029 0.000 0.623 72 A CB -0.831 18.187 19.000 0.029 0.000 0.818 72 A HN 0.476 nan 8.150 nan 0.000 0.443 73 N N -0.353 118.367 118.700 0.034 0.000 2.036 73 N HA -0.181 4.559 4.740 0.001 0.000 0.195 73 N C 1.554 177.101 175.510 0.062 0.000 1.037 73 N CA 1.875 54.946 53.050 0.035 0.000 0.855 73 N CB -0.370 38.123 38.487 0.010 0.000 1.033 73 N HN 0.301 nan 8.380 nan 0.000 0.423 74 L N 0.991 122.244 121.223 0.050 0.000 2.046 74 L HA -0.021 4.319 4.340 0.001 0.000 0.208 74 L C 2.258 179.180 176.870 0.087 0.000 1.077 74 L CA 1.540 56.428 54.840 0.080 0.000 0.747 74 L CB -0.559 41.525 42.059 0.041 0.000 0.896 74 L HN 0.178 nan 8.230 nan 0.000 0.432 75 R N -1.240 119.288 120.500 0.047 0.000 2.073 75 R HA -0.123 4.218 4.340 0.001 0.000 0.234 75 R C 2.120 178.431 176.300 0.018 0.000 1.134 75 R CA 1.702 57.814 56.100 0.019 0.000 0.952 75 R CB -0.735 29.568 30.300 0.005 0.000 0.850 75 R HN 0.307 nan 8.270 nan 0.000 0.433 76 V N 0.760 120.698 119.914 0.040 0.000 2.343 76 V HA -0.237 3.884 4.120 0.001 0.000 0.247 76 V C 2.008 178.147 176.094 0.074 0.000 1.051 76 V CA 1.654 63.976 62.300 0.036 0.000 1.036 76 V CB -0.580 31.265 31.823 0.035 0.000 0.654 76 V HN 0.200 nan 8.190 nan 0.000 0.451 77 F N 1.348 121.276 119.950 -0.038 0.000 2.186 77 F HA -0.123 4.404 4.527 0.000 0.000 0.299 77 F C 2.288 178.068 175.800 -0.034 0.000 1.090 77 F CA 1.768 59.746 58.000 -0.036 0.000 1.307 77 F CB -0.296 38.679 39.000 -0.042 0.000 1.019 77 F HN 0.240 nan 8.300 nan 0.000 0.489 78 E N 0.220 120.329 120.200 -0.151 0.000 2.110 78 E HA -0.208 4.143 4.350 0.001 0.000 0.193 78 E C 2.243 178.719 176.600 -0.206 0.000 0.988 78 E CA 1.614 57.877 56.400 -0.230 0.000 0.804 78 E CB -0.289 29.355 29.700 -0.094 0.000 0.745 78 E HN 0.444 nan 8.360 nan 0.000 0.458 79 L N -0.088 121.056 121.223 -0.132 0.000 2.209 79 L HA -0.024 4.317 4.340 0.001 0.000 0.207 79 L C 1.912 178.719 176.870 -0.106 0.000 1.094 79 L CA 0.596 55.370 54.840 -0.110 0.000 0.790 79 L CB 0.144 42.151 42.059 -0.086 0.000 0.932 79 L HN 0.124 nan 8.230 nan 0.000 0.447 80 L N -1.709 119.450 121.223 -0.107 0.000 2.731 80 L HA 0.245 4.585 4.340 0.001 0.000 0.240 80 L C 2.214 179.027 176.870 -0.095 0.000 1.120 80 L CA 0.201 55.001 54.840 -0.068 0.000 0.913 80 L CB -0.109 41.934 42.059 -0.026 0.000 1.213 80 L HN 0.139 nan 8.230 nan 0.000 0.515 81 G N -0.448 108.204 108.800 -0.247 0.000 2.559 81 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 81 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 81 G C 0.851 175.647 174.900 -0.173 0.000 1.126 81 G CA 0.461 45.382 45.100 -0.299 0.000 0.778 81 G HN 0.226 nan 8.290 nan 0.000 0.543 82 D N 0.294 120.603 120.400 -0.151 0.000 2.340 82 D HA 0.084 4.724 4.640 0.001 0.000 0.217 82 D C 0.713 176.991 176.300 -0.036 0.000 1.081 82 D CA 0.027 53.978 54.000 -0.083 0.000 0.842 82 D CB 0.385 41.132 40.800 -0.089 0.000 0.934 82 D HN 0.259 nan 8.370 nan 0.000 0.511 83 E N 1.320 121.505 120.200 -0.024 0.000 2.408 83 E HA 0.032 4.382 4.350 0.001 0.000 0.259 83 E C -1.247 175.363 176.600 0.016 0.000 1.110 83 E CA -1.018 55.383 56.400 0.001 0.000 0.929 83 E CB 0.905 30.610 29.700 0.009 0.000 0.971 83 E HN 0.048 nan 8.360 nan 0.000 0.438 84 P HA -0.048 nan 4.420 nan 0.000 0.229 84 P C 0.312 177.636 177.300 0.039 0.000 1.160 84 P CA 0.889 64.005 63.100 0.027 0.000 0.777 84 P CB 0.299 32.013 31.700 0.023 0.000 0.814 85 T N -3.444 111.138 114.554 0.046 0.000 2.901 85 T HA 0.495 4.845 4.350 0.001 0.000 0.293 85 T C -0.398 174.348 174.700 0.077 0.000 1.084 85 T CA -0.840 61.299 62.100 0.065 0.000 1.008 85 T CB 1.713 70.622 68.868 0.069 0.000 1.170 85 T HN -0.263 nan 8.240 nan 0.000 0.509 86 V N 2.208 122.192 119.914 0.117 0.000 2.461 86 V HA 0.544 4.665 4.120 0.001 0.000 0.275 86 V C 0.225 176.383 176.094 0.107 0.000 1.047 86 V CA -0.245 62.140 62.300 0.142 0.000 0.955 86 V CB 0.977 32.936 31.823 0.226 0.000 0.988 86 V HN 1.064 nan 8.190 nan 0.000 0.471 87 S N 2.374 118.030 115.700 -0.074 0.000 2.566 87 S HA 0.961 5.432 4.470 0.001 0.000 0.298 87 S C 0.264 174.493 174.600 -0.618 0.000 1.083 87 S CA -0.048 57.909 58.200 -0.406 0.000 0.978 87 S CB 2.089 65.164 63.200 -0.208 0.000 1.073 87 S HN 1.179 nan 8.310 nan 0.000 0.491 88 G N 0.049 108.106 108.800 -1.240 0.000 2.494 88 G HA2 0.646 4.606 3.960 0.001 0.000 0.308 88 G HA3 0.646 4.606 3.960 0.001 0.000 0.308 88 G C -1.381 173.200 174.900 -0.532 0.000 1.263 88 G CA -0.293 44.389 45.100 -0.698 0.000 0.840 88 G HN 0.771 nan 8.290 nan 0.000 0.479 89 T N -0.774 113.750 114.554 -0.051 0.000 2.889 89 T HA 0.623 4.974 4.350 0.001 0.000 0.315 89 T C 0.210 175.022 174.700 0.186 0.000 1.291 89 T CA 0.517 62.678 62.100 0.102 0.000 1.028 89 T CB 1.208 70.098 68.868 0.036 0.000 1.235 89 T HN 1.436 nan 8.240 nan 0.000 0.491 90 T N 1.594 116.257 114.554 0.181 0.000 2.788 90 T HA 0.701 5.052 4.350 0.001 0.000 0.287 90 T C -0.177 174.575 174.700 0.086 0.000 1.007 90 T CA -0.664 61.512 62.100 0.128 0.000 1.005 90 T CB 0.788 69.715 68.868 0.098 0.000 1.012 90 T HN 0.674 nan 8.240 nan 0.000 0.530 91 L N 0.581 121.846 121.223 0.070 0.000 2.543 91 L HA 0.549 4.889 4.340 0.001 0.000 0.265 91 L C -1.222 175.670 176.870 0.036 0.000 0.945 91 L CA -0.386 54.483 54.840 0.048 0.000 0.869 91 L CB 2.262 44.347 42.059 0.045 0.000 1.294 91 L HN 0.916 nan 8.230 nan 0.000 0.405 92 T N 3.925 118.491 114.554 0.021 0.000 2.847 92 T HA 0.770 5.120 4.350 0.001 0.000 0.291 92 T C -0.587 174.114 174.700 0.001 0.000 0.998 92 T CA -0.334 61.769 62.100 0.006 0.000 0.967 92 T CB 1.538 70.398 68.868 -0.012 0.000 0.954 92 T HN 0.661 nan 8.240 nan 0.000 0.441 93 A N 3.082 125.895 122.820 -0.012 0.000 2.342 93 A HA 0.847 5.168 4.320 0.001 0.000 0.323 93 A C -0.679 176.875 177.584 -0.051 0.000 1.125 93 A CA -0.647 51.363 52.037 -0.045 0.000 0.785 93 A CB 1.158 20.110 19.000 -0.080 0.000 1.221 93 A HN 0.652 nan 8.150 nan 0.000 0.463 94 V N 1.548 121.429 119.914 -0.056 0.000 2.448 94 V HA 0.690 4.810 4.120 0.001 0.000 0.295 94 V C 0.267 176.263 176.094 -0.164 0.000 1.025 94 V CA -0.268 61.996 62.300 -0.060 0.000 0.859 94 V CB 1.537 33.364 31.823 0.006 0.000 0.988 94 V HN 1.218 nan 8.190 nan 0.000 0.431 95 A N 4.371 127.007 122.820 -0.307 0.000 2.287 95 A HA 0.699 5.019 4.320 0.001 0.000 0.317 95 A C -0.363 176.923 177.584 -0.498 0.000 1.220 95 A CA -0.462 51.208 52.037 -0.612 0.000 0.835 95 A CB 1.306 19.572 19.000 -1.223 0.000 1.180 95 A HN 0.712 nan 8.150 nan 0.000 0.500 96 V N 4.269 124.032 119.914 -0.251 0.000 2.008 96 V HA 0.123 4.244 4.120 0.001 0.000 0.262 96 V C -0.426 175.659 176.094 -0.015 0.000 1.580 96 V CA -0.105 62.153 62.300 -0.069 0.000 1.515 96 V CB -1.934 29.912 31.823 0.038 0.000 1.474 96 V HN 0.632 nan 8.190 nan 0.000 0.504 97 F N 1.368 121.373 119.950 0.092 0.000 2.506 97 F HA 0.261 4.788 4.527 0.001 0.000 0.351 97 F C 1.264 177.099 175.800 0.059 0.000 1.136 97 F CA -0.364 57.688 58.000 0.086 0.000 1.298 97 F CB 0.342 39.389 39.000 0.078 0.000 1.145 97 F HN 0.293 nan 8.300 nan 0.000 0.593 98 E N 3.382 123.743 120.200 0.269 0.000 2.410 98 E HA 0.037 4.387 4.350 0.001 0.000 0.255 98 E C -1.488 175.180 176.600 0.114 0.000 1.194 98 E CA -1.429 55.061 56.400 0.150 0.000 0.955 98 E CB -0.090 29.675 29.700 0.109 0.000 0.988 98 E HN 0.261 nan 8.360 nan 0.000 0.461 99 P HA -0.125 nan 4.420 nan 0.000 0.216 99 P C 1.183 178.490 177.300 0.012 0.000 1.150 99 P CA 1.735 64.858 63.100 0.039 0.000 0.837 99 P CB 0.113 31.830 31.700 0.028 0.000 0.786 100 G N -0.616 108.190 108.800 0.009 0.000 2.471 100 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 100 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 100 G C 1.271 176.139 174.900 -0.054 0.000 1.125 100 G CA 0.355 45.445 45.100 -0.016 0.000 0.775 100 G HN 0.347 nan 8.290 nan 0.000 0.548 101 Q N -0.518 119.241 119.800 -0.068 0.000 2.204 101 Q HA 0.315 4.655 4.340 0.001 0.000 0.209 101 Q C 1.450 177.296 176.000 -0.258 0.000 0.861 101 Q CA 0.224 55.897 55.803 -0.217 0.000 0.971 101 Q CB 0.657 29.213 28.738 -0.304 0.000 1.095 101 Q HN 0.460 nan 8.270 nan 0.000 0.486 102 G N -0.017 108.719 108.800 -0.106 0.000 2.176 102 G HA2 -0.192 3.769 3.960 0.001 0.000 0.232 102 G HA3 -0.192 3.769 3.960 0.001 0.000 0.232 102 G C 0.469 175.376 174.900 0.010 0.000 0.986 102 G CA -0.112 44.946 45.100 -0.071 0.000 0.643 102 G HN 0.785 nan 8.290 nan 0.000 0.522 103 G N -0.849 108.005 108.800 0.089 0.000 2.795 103 G HA2 0.194 4.154 3.960 0.001 0.000 0.664 103 G HA3 0.194 4.154 3.960 0.001 0.000 0.664 103 G C -1.963 173.075 174.900 0.229 0.000 1.381 103 G CA 0.001 45.184 45.100 0.138 0.000 0.853 103 G HN 0.866 nan 8.290 nan 0.000 0.545 104 P HA 0.434 nan 4.420 nan 0.000 0.266 104 P C -0.215 177.166 177.300 0.136 0.000 1.195 104 P CA 0.015 63.193 63.100 0.130 0.000 0.768 104 P CB 0.765 32.504 31.700 0.065 0.000 0.838 105 L N 4.218 125.515 121.223 0.122 0.000 2.422 105 L HA 0.654 4.995 4.340 0.001 0.000 0.264 105 L C -1.348 175.557 176.870 0.059 0.000 0.984 105 L CA -0.783 54.136 54.840 0.131 0.000 0.819 105 L CB 2.420 44.646 42.059 0.279 0.000 1.330 105 L HN 0.125 nan 8.230 nan 0.000 0.410 106 V N 5.434 125.393 119.914 0.075 0.000 2.555 106 V HA 0.782 4.902 4.120 0.001 0.000 0.302 106 V C -1.283 174.854 176.094 0.072 0.000 1.038 106 V CA -0.376 61.954 62.300 0.051 0.000 0.887 106 V CB 2.171 34.019 31.823 0.042 0.000 0.991 106 V HN 0.540 nan 8.190 nan 0.000 0.434 107 V N 6.739 126.682 119.914 0.048 0.000 2.487 107 V HA 0.606 4.726 4.120 0.001 0.000 0.298 107 V C -0.530 175.595 176.094 0.051 0.000 1.028 107 V CA -0.546 61.791 62.300 0.061 0.000 0.860 107 V CB 1.682 33.539 31.823 0.057 0.000 0.991 107 V HN 1.110 nan 8.190 nan 0.000 0.427 108 N N 3.739 122.485 118.700 0.076 0.000 2.308 108 N HA 0.791 5.531 4.740 0.001 0.000 0.283 108 N C -1.607 174.009 175.510 0.177 0.000 1.105 108 N CA -0.845 52.249 53.050 0.074 0.000 0.840 108 N CB 2.444 40.937 38.487 0.010 0.000 1.633 108 N HN 0.481 nan 8.380 nan 0.000 0.476 109 I N 1.545 122.211 120.570 0.160 0.000 2.512 109 I HA 0.707 4.878 4.170 0.001 0.000 0.287 109 I C 0.730 176.978 176.117 0.217 0.000 1.069 109 I CA -0.234 61.219 61.300 0.255 0.000 1.056 109 I CB 1.530 39.610 38.000 0.133 0.000 1.229 109 I HN 1.078 nan 8.210 nan 0.000 0.429 110 G N 5.289 114.275 108.800 0.310 0.000 2.513 110 G HA2 -0.182 3.779 3.960 0.001 0.000 0.227 110 G HA3 -0.182 3.779 3.960 0.001 0.000 0.227 110 G C -0.519 174.326 174.900 -0.093 0.000 1.176 110 G CA 0.232 45.392 45.100 0.101 0.000 0.967 110 G HN 0.832 nan 8.290 nan 0.000 0.587 111 D N -0.643 119.714 120.400 -0.071 0.000 2.740 111 D HA 0.399 5.040 4.640 0.001 0.000 0.301 111 D C 0.084 176.335 176.300 -0.082 0.000 1.408 111 D CA 0.413 54.342 54.000 -0.118 0.000 0.808 111 D CB 0.085 40.828 40.800 -0.095 0.000 1.128 111 D HN 0.434 nan 8.370 nan 0.000 0.465 112 S N 2.242 117.905 115.700 -0.062 0.000 2.466 112 S HA 0.441 4.911 4.470 0.001 0.000 0.313 112 S C -2.509 172.042 174.600 -0.081 0.000 1.078 112 S CA -0.858 57.325 58.200 -0.027 0.000 1.115 112 S CB 1.226 64.434 63.200 0.014 0.000 1.006 112 S HN 0.189 nan 8.310 nan 0.000 0.487 113 P HA 0.292 nan 4.420 nan 0.000 0.276 113 P C -0.725 176.376 177.300 -0.331 0.000 1.244 113 P CA -0.810 62.080 63.100 -0.349 0.000 0.801 113 P CB 0.530 31.833 31.700 -0.662 0.000 1.006 114 L N 3.050 124.050 121.223 -0.371 0.000 2.295 114 L HA 0.461 4.802 4.340 0.001 0.000 0.285 114 L C -1.372 175.253 176.870 -0.409 0.000 1.035 114 L CA -0.432 54.262 54.840 -0.243 0.000 0.806 114 L CB 0.009 41.996 42.059 -0.121 0.000 1.214 114 L HN 0.253 nan 8.230 nan 0.000 0.426 115 Y N 3.773 124.062 120.300 -0.018 0.000 2.468 115 Y HA 0.630 5.180 4.550 0.001 0.000 0.342 115 Y C -0.045 175.854 175.900 -0.001 0.000 1.021 115 Y CA -0.789 57.305 58.100 -0.009 0.000 1.079 115 Y CB 1.515 39.984 38.460 0.016 0.000 1.226 115 Y HN 0.517 nan 8.280 nan 0.000 0.460 116 R N 2.550 123.147 120.500 0.162 0.000 2.445 116 R HA 0.677 5.018 4.340 0.001 0.000 0.308 116 R C -1.764 174.603 176.300 0.112 0.000 0.961 116 R CA -0.576 55.586 56.100 0.103 0.000 0.862 116 R CB 0.761 31.099 30.300 0.064 0.000 1.144 116 R HN 0.798 nan 8.270 nan 0.000 0.447 117 I N 4.428 125.047 120.570 0.082 0.000 2.355 117 I HA 0.422 4.592 4.170 0.001 0.000 0.288 117 I C -0.186 175.967 176.117 0.061 0.000 0.999 117 I CA -0.420 60.923 61.300 0.071 0.000 1.163 117 I CB 1.503 39.529 38.000 0.044 0.000 1.316 117 I HN 0.469 nan 8.210 nan 0.000 0.454 118 R N 5.814 126.363 120.500 0.082 0.000 2.522 118 R HA 0.245 4.586 4.340 0.001 0.000 0.283 118 R C -1.121 175.246 176.300 0.112 0.000 1.074 118 R CA -0.428 55.717 56.100 0.075 0.000 0.925 118 R CB 1.157 31.493 30.300 0.060 0.000 1.205 118 R HN 0.635 nan 8.270 nan 0.000 0.436 119 D N 3.355 123.807 120.400 0.085 0.000 2.751 119 D HA -0.196 4.444 4.640 0.001 0.000 0.233 119 D C 0.767 177.128 176.300 0.101 0.000 1.149 119 D CA 2.083 56.142 54.000 0.099 0.000 0.682 119 D CB -1.024 39.854 40.800 0.130 0.000 1.068 119 D HN 1.085 nan 8.370 nan 0.000 0.429 120 G N -1.094 107.732 108.800 0.044 0.000 2.199 120 G HA2 -0.339 3.621 3.960 0.001 0.000 0.254 120 G HA3 -0.339 3.621 3.960 0.001 0.000 0.254 120 G C 0.098 174.930 174.900 -0.113 0.000 0.982 120 G CA 0.461 45.535 45.100 -0.043 0.000 0.632 120 G HN 0.644 nan 8.290 nan 0.000 0.529 121 H N -0.548 118.533 119.070 0.018 0.000 2.463 121 H HA 0.726 5.282 4.556 0.001 0.000 0.332 121 H C 0.284 175.634 175.328 0.037 0.000 1.127 121 H CA -0.184 55.881 56.048 0.027 0.000 1.238 121 H CB 1.499 31.278 29.762 0.027 0.000 1.478 121 H HN 0.273 nan 8.280 nan 0.000 0.499 122 M N 2.623 122.319 119.600 0.159 0.000 2.190 122 M HA 0.330 4.810 4.480 0.001 0.000 0.312 122 M C -1.354 175.053 176.300 0.179 0.000 0.990 122 M CA -0.336 55.047 55.300 0.139 0.000 0.927 122 M CB 0.941 33.583 32.600 0.071 0.000 1.571 122 M HN 0.636 nan 8.290 nan 0.000 0.427 123 E N 3.238 123.552 120.200 0.191 0.000 2.210 123 E HA 0.243 4.593 4.350 0.001 0.000 0.266 123 E C -1.468 175.233 176.600 0.168 0.000 0.883 123 E CA -0.710 55.779 56.400 0.149 0.000 0.761 123 E CB 2.437 32.185 29.700 0.080 0.000 1.156 123 E HN 0.596 nan 8.360 nan 0.000 0.412 124 Q N 3.676 123.520 119.800 0.073 0.000 2.288 124 Q HA 0.155 4.495 4.340 0.001 0.000 0.258 124 Q C 0.134 176.035 176.000 -0.166 0.000 0.957 124 Q CA -0.057 55.635 55.803 -0.185 0.000 0.919 124 Q CB 0.680 29.240 28.738 -0.297 0.000 1.185 124 Q HN 0.686 nan 8.270 nan 0.000 0.408 125 L N 2.427 123.537 121.223 -0.188 0.000 2.298 125 L HA 0.110 4.450 4.340 0.001 0.000 0.209 125 L C 1.055 177.837 176.870 -0.147 0.000 1.084 125 L CA 0.337 55.103 54.840 -0.124 0.000 0.816 125 L CB -0.007 42.010 42.059 -0.071 0.000 0.967 125 L HN 0.663 nan 8.230 nan 0.000 0.460 126 T N -2.948 111.485 114.554 -0.202 0.000 2.918 126 T HA 0.314 4.664 4.350 0.001 0.000 0.283 126 T C -0.389 174.178 174.700 -0.223 0.000 1.001 126 T CA -0.884 61.101 62.100 -0.192 0.000 1.041 126 T CB 1.707 70.451 68.868 -0.207 0.000 1.028 126 T HN -0.171 nan 8.240 nan 0.000 0.511 127 D N 1.497 121.770 120.400 -0.211 0.000 2.256 127 D HA 0.350 4.991 4.640 0.001 0.000 0.250 127 D C -0.495 175.572 176.300 -0.389 0.000 1.093 127 D CA -0.222 53.641 54.000 -0.229 0.000 0.882 127 D CB 0.777 41.500 40.800 -0.129 0.000 1.185 127 D HN 0.456 nan 8.370 nan 0.000 0.437 128 D N 0.531 120.731 120.400 -0.334 0.000 2.264 128 D HA 0.106 4.746 4.640 0.001 0.000 0.250 128 D C -0.115 175.996 176.300 -0.317 0.000 1.113 128 D CA -0.101 53.681 54.000 -0.364 0.000 0.871 128 D CB 0.413 41.072 40.800 -0.236 0.000 1.167 128 D HN 0.312 nan 8.370 nan 0.000 0.447 129 H N 0.347 119.366 119.070 -0.085 0.000 2.745 129 H HA 0.362 4.918 4.556 0.001 0.000 0.235 129 H C 0.135 175.406 175.328 -0.096 0.000 1.815 129 H CA -0.470 55.530 56.048 -0.080 0.000 1.321 129 H CB 0.027 29.754 29.762 -0.058 0.000 1.716 129 H HN 0.203 nan 8.280 nan 0.000 0.546 130 S N -0.618 115.057 115.700 -0.042 0.000 2.651 130 S HA 0.227 4.697 4.470 0.001 0.000 0.279 130 S C 0.889 175.413 174.600 -0.126 0.000 1.148 130 S CA -0.873 57.269 58.200 -0.097 0.000 0.837 130 S CB 1.273 64.398 63.200 -0.125 0.000 1.138 130 S HN 0.123 nan 8.310 nan 0.000 0.478 131 V N 1.324 121.142 119.914 -0.161 0.000 2.287 131 V HA -0.167 3.953 4.120 0.001 0.000 0.248 131 V C 2.986 178.910 176.094 -0.283 0.000 1.053 131 V CA 2.705 64.894 62.300 -0.186 0.000 1.027 131 V CB -1.635 30.085 31.823 -0.173 0.000 0.646 131 V HN 1.005 nan 8.190 nan 0.000 0.447 132 A N 0.334 122.940 122.820 -0.356 0.000 1.898 132 A HA -0.019 4.301 4.320 0.001 0.000 0.216 132 A C 2.426 179.863 177.584 -0.245 0.000 1.181 132 A CA 1.711 53.484 52.037 -0.440 0.000 0.620 132 A CB -1.183 17.617 19.000 -0.333 0.000 0.819 132 A HN 0.529 nan 8.150 nan 0.000 0.442 133 G N -0.397 108.293 108.800 -0.184 0.000 2.432 133 G HA2 -0.192 3.769 3.960 0.001 0.000 0.219 133 G HA3 -0.192 3.769 3.960 0.001 0.000 0.219 133 G C 1.348 176.180 174.900 -0.114 0.000 1.135 133 G CA 0.997 46.007 45.100 -0.149 0.000 0.767 133 G HN 0.474 nan 8.290 nan 0.000 0.550 134 E N 0.395 120.534 120.200 -0.101 0.000 2.150 134 E HA 0.004 4.354 4.350 0.001 0.000 0.193 134 E C 2.653 179.206 176.600 -0.077 0.000 0.985 134 E CA 0.314 56.672 56.400 -0.069 0.000 0.814 134 E CB -0.252 29.412 29.700 -0.059 0.000 0.752 134 E HN 0.457 nan 8.360 nan 0.000 0.466 135 L N 0.357 121.515 121.223 -0.109 0.000 2.141 135 L HA -0.131 4.209 4.340 0.001 0.000 0.209 135 L C 2.456 179.288 176.870 -0.062 0.000 1.094 135 L CA 0.510 55.301 54.840 -0.082 0.000 0.763 135 L CB -0.384 41.614 42.059 -0.102 0.000 0.908 135 L HN -0.027 nan 8.230 nan 0.000 0.437 136 V N -0.123 119.745 119.914 -0.077 0.000 2.295 136 V HA -0.289 3.831 4.120 0.001 0.000 0.246 136 V C 2.611 178.671 176.094 -0.058 0.000 1.049 136 V CA 1.861 64.123 62.300 -0.063 0.000 1.024 136 V CB -0.625 31.149 31.823 -0.082 0.000 0.648 136 V HN 0.429 nan 8.190 nan 0.000 0.447 137 R N -0.450 120.013 120.500 -0.061 0.000 2.152 137 R HA -0.090 4.251 4.340 0.001 0.000 0.232 137 R C 1.943 178.218 176.300 -0.042 0.000 1.117 137 R CA 1.232 57.301 56.100 -0.052 0.000 0.981 137 R CB -0.080 30.196 30.300 -0.040 0.000 0.870 137 R HN 0.321 nan 8.270 nan 0.000 0.451 138 M N -0.586 118.991 119.600 -0.038 0.000 2.561 138 M HA 0.187 4.668 4.480 0.001 0.000 0.238 138 M C 1.011 177.296 176.300 -0.024 0.000 1.131 138 M CA 0.880 56.163 55.300 -0.029 0.000 1.046 138 M CB 0.190 32.774 32.600 -0.027 0.000 1.532 138 M HN 0.425 nan 8.290 nan 0.000 0.497 139 G N 1.237 110.021 108.800 -0.026 0.000 2.179 139 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 139 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 139 G C 0.814 175.709 174.900 -0.008 0.000 1.010 139 G CA 0.793 45.882 45.100 -0.018 0.000 0.736 139 G HN 0.551 nan 8.290 nan 0.000 0.513 140 E N -0.834 119.362 120.200 -0.007 0.000 2.307 140 E HA 0.283 4.634 4.350 0.001 0.000 0.195 140 E C 1.442 178.054 176.600 0.020 0.000 0.975 140 E CA 0.961 57.364 56.400 0.006 0.000 0.878 140 E CB 0.379 30.082 29.700 0.006 0.000 0.845 140 E HN 0.881 nan 8.360 nan 0.000 0.488 141 I N -1.855 118.725 120.570 0.016 0.000 2.969 141 I HA 0.384 4.555 4.170 0.001 0.000 0.307 141 I C -0.001 176.131 176.117 0.025 0.000 1.149 141 I CA -1.165 60.158 61.300 0.038 0.000 1.008 141 I CB 2.141 40.177 38.000 0.060 0.000 1.232 141 I HN -0.233 nan 8.210 nan 0.000 0.435 142 T N 0.355 114.939 114.554 0.050 0.000 2.849 142 T HA 0.402 4.752 4.350 0.001 0.000 0.284 142 T C 0.959 175.679 174.700 0.034 0.000 1.004 142 T CA -0.476 61.653 62.100 0.049 0.000 1.021 142 T CB 1.268 70.191 68.868 0.091 0.000 1.013 142 T HN 0.780 nan 8.240 nan 0.000 0.527 143 R N -0.419 120.091 120.500 0.016 0.000 2.096 143 R HA -0.132 4.209 4.340 0.001 0.000 0.235 143 R C 2.308 178.603 176.300 -0.008 0.000 1.127 143 R CA 1.758 57.840 56.100 -0.030 0.000 0.968 143 R CB -0.753 29.512 30.300 -0.059 0.000 0.861 143 R HN 0.834 nan 8.270 nan 0.000 0.440 144 H N 1.162 120.233 119.070 0.000 0.000 2.357 144 H HA -0.063 4.493 4.556 0.001 0.000 0.301 144 H C 1.641 177.022 175.328 0.089 0.000 1.082 144 H CA 1.772 57.853 56.048 0.056 0.000 1.342 144 H CB 0.149 29.996 29.762 0.142 0.000 1.389 144 H HN 0.219 nan 8.280 nan 0.000 0.511 145 E N -0.218 120.064 120.200 0.136 0.000 2.110 145 E HA -0.143 4.207 4.350 0.001 0.000 0.193 145 E C 2.303 178.930 176.600 0.044 0.000 0.988 145 E CA 0.771 57.249 56.400 0.131 0.000 0.804 145 E CB -0.130 29.663 29.700 0.154 0.000 0.745 145 E HN 0.605 nan 8.360 nan 0.000 0.458 146 A N 1.285 124.088 122.820 -0.030 0.000 1.972 146 A HA -0.205 4.115 4.320 0.001 0.000 0.219 146 A C 2.049 179.527 177.584 -0.175 0.000 1.169 146 A CA 1.301 53.296 52.037 -0.070 0.000 0.635 146 A CB -0.425 18.504 19.000 -0.119 0.000 0.810 146 A HN 0.073 nan 8.150 nan 0.000 0.446 147 R N -1.647 118.616 120.500 -0.393 0.000 2.159 147 R HA -0.176 4.164 4.340 0.001 0.000 0.237 147 R C 0.762 176.531 176.300 -0.885 0.000 1.131 147 R CA 1.684 57.334 56.100 -0.750 0.000 0.982 147 R CB -0.182 29.474 30.300 -1.074 0.000 0.868 147 R HN 0.780 nan 8.270 nan 0.000 0.453 148 W N -1.362 119.916 121.300 -0.037 0.000 2.862 148 W HA 0.207 4.867 4.660 0.000 0.000 0.376 148 W C 0.256 176.790 176.519 0.025 0.000 1.028 148 W CA -0.871 56.462 57.345 -0.020 0.000 1.757 148 W CB 0.120 29.541 29.460 -0.065 0.000 1.128 148 W HN -0.012 nan 8.180 nan 0.000 0.566 149 H N 4.494 123.611 119.070 0.078 0.000 2.848 149 H HA 0.024 4.580 4.556 0.000 0.000 0.341 149 H C -1.329 174.051 175.328 0.087 0.000 1.060 149 H CA -0.845 55.245 56.048 0.069 0.000 1.444 149 H CB 1.675 31.446 29.762 0.014 0.000 1.446 149 H HN -0.103 nan 8.280 nan 0.000 0.583 150 P HA -0.055 nan 4.420 nan 0.000 0.237 150 P C 0.126 177.592 177.300 0.276 0.000 1.178 150 P CA 0.805 63.966 63.100 0.102 0.000 0.766 150 P CB 0.480 32.169 31.700 -0.019 0.000 0.876 151 Q N -0.672 119.368 119.800 0.400 0.000 2.155 151 Q HA 0.143 4.483 4.340 0.001 0.000 0.220 151 Q C 1.882 177.902 176.000 0.034 0.000 0.819 151 Q CA -0.173 55.736 55.803 0.177 0.000 1.032 151 Q CB 0.004 28.815 28.738 0.122 0.000 1.151 151 Q HN 0.240 nan 8.270 nan 0.000 0.487 152 R N 0.334 120.933 120.500 0.165 0.000 2.159 152 R HA -0.180 4.161 4.340 0.001 0.000 0.237 152 R C 1.428 177.721 176.300 -0.011 0.000 1.131 152 R CA 1.889 58.004 56.100 0.025 0.000 0.982 152 R CB -0.444 29.881 30.300 0.042 0.000 0.868 152 R HN 0.403 nan 8.270 nan 0.000 0.453 153 H N 0.291 119.346 119.070 -0.025 0.000 2.547 153 H HA 0.151 4.707 4.556 0.000 0.000 0.266 153 H C 0.074 175.353 175.328 -0.083 0.000 0.988 153 H CA 0.009 56.029 56.048 -0.047 0.000 1.147 153 H CB -0.106 29.640 29.762 -0.026 0.000 1.365 153 H HN 0.211 nan 8.280 nan 0.000 0.589 154 L N 2.477 123.402 121.223 -0.497 0.000 2.259 154 L HA 0.281 4.621 4.340 0.001 0.000 0.288 154 L C -0.051 176.673 176.870 -0.244 0.000 1.051 154 L CA -0.444 54.152 54.840 -0.407 0.000 0.824 154 L CB 1.485 43.287 42.059 -0.429 0.000 1.206 154 L HN 0.023 nan 8.230 nan 0.000 0.429 155 L N 2.681 123.766 121.223 -0.230 0.000 2.417 155 L HA 0.183 4.523 4.340 0.001 0.000 0.268 155 L C 1.439 178.243 176.870 -0.110 0.000 1.158 155 L CA -0.054 54.693 54.840 -0.156 0.000 0.819 155 L CB 1.297 43.247 42.059 -0.182 0.000 1.112 155 L HN 0.677 nan 8.230 nan 0.000 0.458 156 T N -1.931 112.594 114.554 -0.049 0.000 3.001 156 T HA 0.222 4.573 4.350 0.001 0.000 0.251 156 T C 0.507 175.190 174.700 -0.028 0.000 1.040 156 T CA -0.302 61.775 62.100 -0.038 0.000 0.985 156 T CB 0.264 69.114 68.868 -0.031 0.000 1.011 156 T HN 0.448 nan 8.240 nan 0.000 0.509 157 R N 0.866 121.371 120.500 0.008 0.000 2.651 157 R HA 0.895 5.236 4.340 0.001 0.000 0.278 157 R C -1.377 174.963 176.300 0.067 0.000 1.010 157 R CA -0.805 55.290 56.100 -0.008 0.000 0.896 157 R CB 1.406 31.633 30.300 -0.122 0.000 1.211 157 R HN 0.276 nan 8.270 nan 0.000 0.456 158 A N 1.794 124.661 122.820 0.079 0.000 2.612 158 A HA 0.593 4.913 4.320 0.001 0.000 0.293 158 A C -1.592 176.060 177.584 0.114 0.000 1.075 158 A CA -0.789 51.341 52.037 0.154 0.000 0.680 158 A CB 1.764 20.946 19.000 0.303 0.000 1.279 158 A HN 0.638 nan 8.150 nan 0.000 0.411 159 L N 1.288 122.581 121.223 0.117 0.000 2.312 159 L HA 0.609 4.950 4.340 0.001 0.000 0.281 159 L C 1.151 178.058 176.870 0.063 0.000 1.070 159 L CA 1.357 56.239 54.840 0.069 0.000 0.805 159 L CB 1.394 43.491 42.059 0.063 0.000 1.174 159 L HN 1.907 nan 8.230 nan 0.000 0.434 160 G N 3.720 112.551 108.800 0.053 0.000 2.157 160 G HA2 -0.295 3.665 3.960 0.001 0.000 0.239 160 G HA3 -0.295 3.665 3.960 0.001 0.000 0.239 160 G C 0.504 175.502 174.900 0.163 0.000 0.982 160 G CA 0.491 45.650 45.100 0.097 0.000 0.650 160 G HN 0.860 nan 8.290 nan 0.000 0.527 161 I N -2.126 118.485 120.570 0.069 0.000 3.968 161 I HA 0.638 4.808 4.170 0.001 0.000 0.328 161 I C 0.810 176.814 176.117 -0.188 0.000 1.290 161 I CA 0.386 61.740 61.300 0.090 0.000 1.163 161 I CB 0.719 38.796 38.000 0.128 0.000 1.024 161 I HN 0.588 nan 8.210 nan 0.000 0.413 162 G N 1.254 109.670 108.800 -0.640 0.000 2.523 162 G HA2 0.374 4.335 3.960 0.001 0.000 0.291 162 G HA3 0.374 4.335 3.960 0.001 0.000 0.291 162 G C -2.817 171.444 174.900 -1.066 0.000 1.450 162 G CA -0.454 43.933 45.100 -1.189 0.000 0.790 162 G HN -0.238 nan 8.290 nan 0.000 0.496 163 P HA 0.029 nan 4.420 nan 0.000 0.233 163 P C -0.063 176.815 177.300 -0.705 0.000 1.167 163 P CA 0.882 63.569 63.100 -0.688 0.000 0.770 163 P CB 0.118 31.430 31.700 -0.647 0.000 0.837 164 H N -0.807 118.159 119.070 -0.174 0.000 2.600 164 H HA 0.576 5.132 4.556 0.001 0.000 0.357 164 H C -0.739 174.533 175.328 -0.093 0.000 1.106 164 H CA -0.830 55.159 56.048 -0.098 0.000 1.193 164 H CB 1.791 31.507 29.762 -0.078 0.000 1.594 164 H HN -0.145 nan 8.280 nan 0.000 0.526 165 I N 1.288 121.889 120.570 0.051 0.000 2.608 165 I HA 0.587 4.758 4.170 0.001 0.000 0.295 165 I C -0.198 175.924 176.117 0.007 0.000 1.049 165 I CA -0.442 60.863 61.300 0.009 0.000 1.063 165 I CB 2.020 40.021 38.000 0.002 0.000 1.248 165 I HN 0.777 nan 8.210 nan 0.000 0.424 166 G N 7.820 116.603 108.800 -0.028 0.000 4.106 166 G HA2 0.501 4.461 3.960 0.001 0.000 0.344 166 G HA3 0.501 4.461 3.960 0.001 0.000 0.344 166 G C -2.862 172.002 174.900 -0.060 0.000 1.477 166 G CA -1.047 44.031 45.100 -0.038 0.000 1.068 166 G HN 0.454 nan 8.290 nan 0.000 0.488 167 P HA 0.192 nan 4.420 nan 0.000 0.272 167 P C -0.664 176.659 177.300 0.039 0.000 1.230 167 P CA -0.273 62.840 63.100 0.021 0.000 0.788 167 P CB 1.634 33.366 31.700 0.053 0.000 0.949 168 D N -0.034 120.426 120.400 0.099 0.000 2.345 168 D HA 0.265 4.905 4.640 0.001 0.000 0.247 168 D C -0.352 176.023 176.300 0.126 0.000 1.108 168 D CA 0.173 54.246 54.000 0.121 0.000 0.894 168 D CB 0.967 41.865 40.800 0.164 0.000 1.203 168 D HN 0.050 nan 8.370 nan 0.000 0.430 169 V N 3.113 123.119 119.914 0.154 0.000 2.733 169 V HA 0.711 4.831 4.120 0.001 0.000 0.306 169 V C -1.883 174.371 176.094 0.266 0.000 1.084 169 V CA -0.539 61.857 62.300 0.160 0.000 0.905 169 V CB 1.335 33.223 31.823 0.107 0.000 1.010 169 V HN 0.446 nan 8.190 nan 0.000 0.424 170 F N 3.331 123.304 119.950 0.039 0.000 2.693 170 F HA 0.775 5.302 4.527 0.000 0.000 0.309 170 F C 0.567 176.393 175.800 0.043 0.000 1.129 170 F CA 0.103 58.123 58.000 0.033 0.000 0.948 170 F CB 1.940 40.951 39.000 0.017 0.000 1.315 170 F HN 0.829 nan 8.300 nan 0.000 0.447 171 G N 2.706 111.339 108.800 -0.279 0.000 2.544 171 G HA2 0.431 4.391 3.960 0.001 0.000 0.242 171 G HA3 0.431 4.391 3.960 0.001 0.000 0.242 171 G C -0.767 174.221 174.900 0.147 0.000 1.247 171 G CA -0.436 44.631 45.100 -0.054 0.000 0.840 171 G HN 0.587 nan 8.290 nan 0.000 0.578 172 I N 1.013 121.644 120.570 0.102 0.000 2.312 172 I HA 0.112 4.282 4.170 0.001 0.000 0.290 172 I C -0.505 175.660 176.117 0.080 0.000 1.008 172 I CA -0.674 60.683 61.300 0.095 0.000 1.226 172 I CB 1.737 39.774 38.000 0.061 0.000 1.371 172 I HN 0.309 nan 8.210 nan 0.000 0.468 173 D N 7.735 128.185 120.400 0.084 0.000 2.374 173 D HA 0.313 4.953 4.640 0.001 0.000 0.240 173 D C -0.667 175.660 176.300 0.046 0.000 1.229 173 D CA -0.066 53.972 54.000 0.064 0.000 0.895 173 D CB 0.385 41.225 40.800 0.066 0.000 1.046 173 D HN 0.663 nan 8.370 nan 0.000 0.498 174 C N 1.547 120.871 119.300 0.040 0.000 3.318 174 C HA 1.064 5.524 4.460 0.001 0.000 0.322 174 C C 0.073 175.080 174.990 0.028 0.000 1.398 174 C CA -0.336 58.701 59.018 0.031 0.000 1.339 174 C CB 1.453 29.209 27.740 0.026 0.000 1.668 174 C HN 0.613 nan 8.230 nan 0.000 0.462 175 G N -0.354 108.460 108.800 0.023 0.000 2.548 175 G HA2 0.727 4.687 3.960 0.001 0.000 0.301 175 G HA3 0.727 4.687 3.960 0.001 0.000 0.301 175 G C -3.577 171.333 174.900 0.018 0.000 1.349 175 G CA -0.986 44.127 45.100 0.022 0.000 0.792 175 G HN 0.609 nan 8.290 nan 0.000 0.481 176 P HA 0.272 nan 4.420 nan 0.000 0.261 176 P C 1.032 178.340 177.300 0.013 0.000 1.173 176 P CA 2.182 65.290 63.100 0.015 0.000 0.760 176 P CB 0.879 32.589 31.700 0.016 0.000 0.783 177 G N 1.992 110.798 108.800 0.010 0.000 2.241 177 G HA2 -0.194 3.766 3.960 0.001 0.000 0.244 177 G HA3 -0.194 3.766 3.960 0.001 0.000 0.244 177 G C 0.094 175.001 174.900 0.011 0.000 0.998 177 G CA -0.223 44.883 45.100 0.010 0.000 0.621 177 G HN 0.502 nan 8.290 nan 0.000 0.519 178 D N 0.309 120.716 120.400 0.011 0.000 2.357 178 D HA 0.519 5.159 4.640 0.001 0.000 0.242 178 D C 0.720 177.020 176.300 0.001 0.000 1.153 178 D CA 0.065 54.073 54.000 0.013 0.000 0.918 178 D CB 0.908 41.718 40.800 0.016 0.000 1.181 178 D HN 0.528 nan 8.370 nan 0.000 0.435 179 R N 1.132 121.635 120.500 0.005 0.000 2.599 179 R HA 0.517 4.857 4.340 0.001 0.000 0.295 179 R C -1.110 175.190 176.300 0.001 0.000 0.963 179 R CA -0.642 55.452 56.100 -0.009 0.000 0.883 179 R CB 0.735 31.031 30.300 -0.006 0.000 1.171 179 R HN 0.342 nan 8.270 nan 0.000 0.450 180 L N 4.644 125.851 121.223 -0.026 0.000 2.325 180 L HA 0.561 4.901 4.340 0.001 0.000 0.278 180 L C -0.906 175.964 176.870 -0.000 0.000 1.023 180 L CA -1.252 53.583 54.840 -0.009 0.000 0.811 180 L CB 1.717 43.746 42.059 -0.049 0.000 1.249 180 L HN 0.509 nan 8.230 nan 0.000 0.431 181 L N 4.082 125.352 121.223 0.080 0.000 2.381 181 L HA 0.601 4.941 4.340 0.001 0.000 0.274 181 L C -0.912 176.068 176.870 0.184 0.000 0.988 181 L CA -0.018 54.892 54.840 0.117 0.000 0.824 181 L CB 1.577 43.717 42.059 0.134 0.000 1.263 181 L HN 0.373 nan 8.230 nan 0.000 0.410 182 I N 4.218 124.858 120.570 0.117 0.000 2.377 182 I HA 0.661 4.831 4.170 0.001 0.000 0.293 182 I C -0.097 176.111 176.117 0.151 0.000 0.987 182 I CA -0.344 61.024 61.300 0.114 0.000 1.185 182 I CB 1.803 39.840 38.000 0.061 0.000 1.341 182 I HN 0.774 nan 8.210 nan 0.000 0.455 183 S N 3.327 119.144 115.700 0.195 0.000 2.569 183 S HA 0.618 5.089 4.470 0.001 0.000 0.280 183 S C -0.315 174.369 174.600 0.140 0.000 1.111 183 S CA -0.778 57.533 58.200 0.186 0.000 0.887 183 S CB 1.772 65.131 63.200 0.265 0.000 1.095 183 S HN 0.675 nan 8.310 nan 0.000 0.476 184 S N 0.676 116.443 115.700 0.111 0.000 2.608 184 S HA 0.196 4.667 4.470 0.001 0.000 0.261 184 S C 0.835 175.503 174.600 0.115 0.000 1.314 184 S CA 0.190 58.444 58.200 0.092 0.000 0.992 184 S CB 0.263 63.510 63.200 0.077 0.000 0.935 184 S HN 0.896 nan 8.310 nan 0.000 0.564 185 D N 0.383 120.834 120.400 0.086 0.000 2.351 185 D HA -0.045 4.596 4.640 0.001 0.000 0.216 185 D C 1.731 178.091 176.300 0.100 0.000 0.968 185 D CA 1.168 55.221 54.000 0.089 0.000 0.899 185 D CB -1.149 39.674 40.800 0.039 0.000 0.907 185 D HN 0.700 nan 8.370 nan 0.000 0.514 186 G N 0.807 109.656 108.800 0.083 0.000 2.462 186 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 186 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 186 G C 1.503 176.439 174.900 0.059 0.000 1.121 186 G CA 0.876 46.014 45.100 0.063 0.000 0.758 186 G HN 0.358 nan 8.290 nan 0.000 0.559 187 L N -0.676 120.600 121.223 0.088 0.000 2.046 187 L HA 0.181 4.522 4.340 0.001 0.000 0.208 187 L C 1.788 178.623 176.870 -0.058 0.000 1.077 187 L CA 1.489 56.343 54.840 0.023 0.000 0.747 187 L CB -0.415 41.691 42.059 0.078 0.000 0.896 187 L HN 0.192 nan 8.230 nan 0.000 0.432 188 F N -0.910 119.026 119.950 -0.024 0.000 2.645 188 F HA 0.321 4.848 4.527 0.001 0.000 0.300 188 F C 1.992 177.726 175.800 -0.110 0.000 1.115 188 F CA 0.308 58.272 58.000 -0.060 0.000 1.355 188 F CB -0.367 38.592 39.000 -0.068 0.000 1.026 188 F HN 0.124 nan 8.300 nan 0.000 0.536 189 A N 0.143 122.994 122.820 0.052 0.000 1.972 189 A HA 0.072 4.393 4.320 0.001 0.000 0.219 189 A C 2.053 179.683 177.584 0.077 0.000 1.169 189 A CA 2.213 54.266 52.037 0.027 0.000 0.635 189 A CB -0.358 18.668 19.000 0.044 0.000 0.810 189 A HN 0.374 nan 8.150 nan 0.000 0.446 190 A N -2.918 119.970 122.820 0.114 0.000 1.998 190 A HA 0.642 4.962 4.320 0.001 0.000 0.180 190 A C 1.096 178.799 177.584 0.198 0.000 1.858 190 A CA 0.820 52.999 52.037 0.238 0.000 1.403 190 A CB -0.826 18.264 19.000 0.150 0.000 1.550 190 A HN 1.286 nan 8.150 nan 0.000 0.385 191 A N 0.821 123.673 122.820 0.054 0.000 2.406 191 A HA 0.414 4.734 4.320 0.001 0.000 0.243 191 A C 0.037 177.637 177.584 0.026 0.000 1.082 191 A CA 0.201 52.239 52.037 0.002 0.000 0.786 191 A CB -0.064 18.878 19.000 -0.098 0.000 1.029 191 A HN 0.397 nan 8.150 nan 0.000 0.495 192 D N 0.411 120.823 120.400 0.020 0.000 2.458 192 D HA -0.064 4.576 4.640 0.001 0.000 0.243 192 D C 1.043 177.334 176.300 -0.014 0.000 1.146 192 D CA 0.400 54.423 54.000 0.040 0.000 0.877 192 D CB 0.648 41.458 40.800 0.017 0.000 1.176 192 D HN 0.728 nan 8.370 nan 0.000 0.461 193 E N 3.203 123.435 120.200 0.053 0.000 2.118 193 E HA -0.234 4.116 4.350 0.001 0.000 0.195 193 E C 1.702 178.295 176.600 -0.011 0.000 0.992 193 E CA 1.190 57.609 56.400 0.032 0.000 0.804 193 E CB 0.021 29.841 29.700 0.200 0.000 0.741 193 E HN 0.610 nan 8.360 nan 0.000 0.458 194 A N 1.007 123.829 122.820 0.003 0.000 1.940 194 A HA -0.161 4.160 4.320 0.001 0.000 0.219 194 A C 2.188 179.745 177.584 -0.046 0.000 1.176 194 A CA 1.133 53.158 52.037 -0.019 0.000 0.631 194 A CB -0.596 18.396 19.000 -0.013 0.000 0.814 194 A HN 0.325 nan 8.150 nan 0.000 0.446 195 L N -0.686 120.503 121.223 -0.056 0.000 2.056 195 L HA -0.167 4.174 4.340 0.001 0.000 0.207 195 L C 2.484 179.291 176.870 -0.106 0.000 1.078 195 L CA 1.204 56.002 54.840 -0.070 0.000 0.749 195 L CB -0.477 41.542 42.059 -0.066 0.000 0.901 195 L HN 0.390 nan 8.230 nan 0.000 0.433 196 I N -0.920 119.551 120.570 -0.165 0.000 2.163 196 I HA -0.292 3.879 4.170 0.001 0.000 0.243 196 I C 2.432 178.455 176.117 -0.157 0.000 1.085 196 I CA 1.216 62.374 61.300 -0.237 0.000 1.347 196 I CB -0.359 37.342 38.000 -0.499 0.000 1.044 196 I HN 0.018 nan 8.210 nan 0.000 0.408 197 V N 0.864 120.714 119.914 -0.106 0.000 2.343 197 V HA -0.323 3.797 4.120 0.001 0.000 0.247 197 V C 2.212 178.268 176.094 -0.063 0.000 1.051 197 V CA 2.331 64.592 62.300 -0.066 0.000 1.036 197 V CB -0.740 31.061 31.823 -0.038 0.000 0.654 197 V HN 0.500 nan 8.190 nan 0.000 0.451 198 D N 0.491 120.853 120.400 -0.062 0.000 2.104 198 D HA -0.187 4.454 4.640 0.001 0.000 0.194 198 D C 2.094 178.363 176.300 -0.052 0.000 0.994 198 D CA 1.705 55.673 54.000 -0.052 0.000 0.830 198 D CB -0.152 40.619 40.800 -0.047 0.000 0.959 198 D HN 0.377 nan 8.370 nan 0.000 0.452 199 A N 0.330 123.112 122.820 -0.063 0.000 1.898 199 A HA 0.089 4.409 4.320 0.001 0.000 0.216 199 A C 2.362 179.913 177.584 -0.055 0.000 1.181 199 A CA 2.025 54.027 52.037 -0.059 0.000 0.620 199 A CB -1.047 17.910 19.000 -0.072 0.000 0.819 199 A HN 0.340 nan 8.150 nan 0.000 0.442 200 A N -0.434 122.346 122.820 -0.067 0.000 2.119 200 A HA 0.022 4.342 4.320 0.001 0.000 0.217 200 A C 2.058 179.620 177.584 -0.038 0.000 1.153 200 A CA 1.962 53.964 52.037 -0.058 0.000 0.692 200 A CB -0.931 18.022 19.000 -0.078 0.000 0.799 200 A HN 0.743 nan 8.150 nan 0.000 0.458 201 T N -2.487 112.045 114.554 -0.036 0.000 3.122 201 T HA 0.226 4.576 4.350 0.001 0.000 0.250 201 T C 0.483 175.169 174.700 -0.023 0.000 1.067 201 T CA 0.263 62.347 62.100 -0.026 0.000 0.966 201 T CB -0.335 68.516 68.868 -0.028 0.000 1.002 201 T HN 0.126 nan 8.240 nan 0.000 0.542 202 S N 4.059 119.744 115.700 -0.025 0.000 2.544 202 S HA 0.137 4.608 4.470 0.001 0.000 0.290 202 S C -1.263 173.327 174.600 -0.016 0.000 1.276 202 S CA -0.879 57.309 58.200 -0.021 0.000 1.075 202 S CB 1.066 64.254 63.200 -0.022 0.000 0.849 202 S HN 0.278 nan 8.310 nan 0.000 0.494 203 P HA -0.107 nan 4.420 nan 0.000 0.215 203 P C 0.278 177.572 177.300 -0.009 0.000 1.157 203 P CA 0.967 64.061 63.100 -0.010 0.000 0.868 203 P CB 0.030 31.726 31.700 -0.007 0.000 0.788 204 D N -0.439 119.956 120.400 -0.008 0.000 2.339 204 D HA 0.023 4.663 4.640 0.001 0.000 0.256 204 D C -1.379 174.916 176.300 -0.009 0.000 1.214 204 D CA -2.276 51.720 54.000 -0.007 0.000 0.877 204 D CB 0.712 41.509 40.800 -0.005 0.000 1.111 204 D HN 0.041 nan 8.370 nan 0.000 0.478 205 P HA -0.177 nan 4.420 nan 0.000 0.219 205 P C 1.088 178.383 177.300 -0.007 0.000 1.146 205 P CA 0.989 64.082 63.100 -0.012 0.000 0.808 205 P CB 0.435 32.126 31.700 -0.016 0.000 0.779 206 Q N -0.412 119.387 119.800 -0.002 0.000 2.167 206 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 206 Q C 2.302 178.301 176.000 -0.002 0.000 0.970 206 Q CA 1.026 56.830 55.803 0.002 0.000 0.855 206 Q CB -1.130 27.611 28.738 0.005 0.000 0.911 206 Q HN 0.216 nan 8.270 nan 0.000 0.438 207 V N 1.195 121.106 119.914 -0.005 0.000 2.379 207 V HA -0.190 3.931 4.120 0.001 0.000 0.245 207 V C 2.416 178.502 176.094 -0.013 0.000 1.044 207 V CA 1.500 63.795 62.300 -0.009 0.000 1.036 207 V CB -1.042 30.776 31.823 -0.009 0.000 0.664 207 V HN 0.299 nan 8.190 nan 0.000 0.453 208 A N 0.871 123.682 122.820 -0.015 0.000 1.873 208 A HA -0.213 4.107 4.320 0.001 0.000 0.218 208 A C 2.415 179.987 177.584 -0.021 0.000 1.193 208 A CA 2.724 54.748 52.037 -0.021 0.000 0.629 208 A CB -0.942 18.045 19.000 -0.022 0.000 0.826 208 A HN 0.649 nan 8.150 nan 0.000 0.447 209 V N -2.120 117.787 119.914 -0.012 0.000 2.427 209 V HA -0.211 3.909 4.120 0.001 0.000 0.248 209 V C 2.235 178.325 176.094 -0.008 0.000 1.051 209 V CA 2.040 64.335 62.300 -0.007 0.000 1.048 209 V CB -1.005 30.820 31.823 0.004 0.000 0.666 209 V HN 0.512 nan 8.190 nan 0.000 0.456 210 R N 0.287 120.782 120.500 -0.008 0.000 2.075 210 R HA -0.000 4.340 4.340 0.001 0.000 0.232 210 R C 2.673 178.963 176.300 -0.016 0.000 1.126 210 R CA 1.787 57.882 56.100 -0.008 0.000 0.963 210 R CB -0.377 29.920 30.300 -0.006 0.000 0.858 210 R HN 0.501 nan 8.270 nan 0.000 0.435 211 R N 0.513 121.000 120.500 -0.021 0.000 2.092 211 R HA -0.058 4.283 4.340 0.001 0.000 0.231 211 R C 2.331 178.606 176.300 -0.041 0.000 1.119 211 R CA 0.992 57.074 56.100 -0.030 0.000 0.970 211 R CB -0.328 29.953 30.300 -0.032 0.000 0.864 211 R HN 0.198 nan 8.270 nan 0.000 0.440 212 L N 0.544 121.741 121.223 -0.043 0.000 2.017 212 L HA -0.176 4.165 4.340 0.001 0.000 0.208 212 L C 2.556 179.396 176.870 -0.049 0.000 1.073 212 L CA 1.248 56.053 54.840 -0.059 0.000 0.745 212 L CB -0.604 41.422 42.059 -0.054 0.000 0.894 212 L HN 0.129 nan 8.230 nan 0.000 0.432 213 V N -2.905 116.992 119.914 -0.028 0.000 2.548 213 V HA -0.207 3.914 4.120 0.001 0.000 0.249 213 V C 2.253 178.333 176.094 -0.022 0.000 1.055 213 V CA 1.734 64.023 62.300 -0.019 0.000 1.065 213 V CB -0.732 31.088 31.823 -0.005 0.000 0.681 213 V HN 0.576 nan 8.190 nan 0.000 0.462 214 E N 0.861 121.047 120.200 -0.024 0.000 2.085 214 E HA -0.194 4.156 4.350 0.001 0.000 0.194 214 E C 2.154 178.735 176.600 -0.031 0.000 0.994 214 E CA 2.154 58.540 56.400 -0.023 0.000 0.801 214 E CB -0.155 29.532 29.700 -0.022 0.000 0.743 214 E HN 0.523 nan 8.360 nan 0.000 0.453 215 V N 1.511 121.398 119.914 -0.046 0.000 2.287 215 V HA -0.282 3.838 4.120 0.001 0.000 0.248 215 V C 2.603 178.663 176.094 -0.057 0.000 1.053 215 V CA 1.938 64.202 62.300 -0.059 0.000 1.027 215 V CB -0.877 30.893 31.823 -0.089 0.000 0.646 215 V HN 0.474 nan 8.190 nan 0.000 0.447 216 A N 0.185 122.970 122.820 -0.059 0.000 1.902 216 A HA -0.222 4.099 4.320 0.001 0.000 0.217 216 A C 2.062 179.634 177.584 -0.020 0.000 1.181 216 A CA 2.076 54.086 52.037 -0.044 0.000 0.623 216 A CB -0.616 18.361 19.000 -0.038 0.000 0.818 216 A HN 0.590 nan 8.150 nan 0.000 0.443 217 N N 0.398 119.088 118.700 -0.016 0.000 2.216 217 N HA -0.095 4.646 4.740 0.001 0.000 0.183 217 N C 1.017 176.522 175.510 -0.007 0.000 1.017 217 N CA 1.385 54.431 53.050 -0.008 0.000 0.861 217 N CB -0.452 38.031 38.487 -0.006 0.000 0.986 217 N HN 0.401 nan 8.380 nan 0.000 0.428 218 D N 0.702 121.095 120.400 -0.013 0.000 2.178 218 D HA -0.051 4.589 4.640 0.001 0.000 0.201 218 D C 1.379 177.675 176.300 -0.007 0.000 0.980 218 D CA 0.729 54.722 54.000 -0.011 0.000 0.842 218 D CB -0.185 40.606 40.800 -0.016 0.000 0.948 218 D HN 0.241 nan 8.370 nan 0.000 0.472 219 A N -0.785 122.031 122.820 -0.006 0.000 2.238 219 A HA 0.436 4.756 4.320 0.001 0.000 0.208 219 A C 1.760 179.353 177.584 0.016 0.000 1.177 219 A CA 1.244 53.284 52.037 0.006 0.000 0.804 219 A CB 0.095 19.099 19.000 0.007 0.000 0.823 219 A HN 0.292 nan 8.150 nan 0.000 0.482 220 G N -2.795 106.011 108.800 0.010 0.000 2.551 220 G HA2 0.223 4.184 3.960 0.001 0.000 0.186 220 G HA3 0.223 4.184 3.960 0.001 0.000 0.186 220 G C 1.249 176.156 174.900 0.012 0.000 1.002 220 G CA 0.481 45.589 45.100 0.013 0.000 0.723 220 G HN 1.880 nan 8.290 nan 0.000 0.481 221 G N 0.519 109.326 108.800 0.011 0.000 2.356 221 G HA2 -0.004 3.957 3.960 0.001 0.000 0.296 221 G HA3 -0.004 3.957 3.960 0.001 0.000 0.296 221 G C 1.406 176.314 174.900 0.014 0.000 1.022 221 G CA 1.776 46.883 45.100 0.010 0.000 0.961 221 G HN 2.170 nan 8.290 nan 0.000 0.510 222 S N -1.878 113.834 115.700 0.020 0.000 2.447 222 S HA 0.114 4.584 4.470 0.001 0.000 0.233 222 S C 0.780 175.393 174.600 0.021 0.000 1.006 222 S CA 1.299 59.512 58.200 0.021 0.000 0.957 222 S CB 0.513 63.730 63.200 0.028 0.000 0.773 222 S HN 0.612 nan 8.310 nan 0.000 0.507 223 D N 0.524 120.938 120.400 0.024 0.000 2.531 223 D HA 0.390 5.030 4.640 0.001 0.000 0.244 223 D C -1.315 175.002 176.300 0.028 0.000 1.090 223 D CA -0.950 53.067 54.000 0.029 0.000 0.989 223 D CB 1.243 42.066 40.800 0.038 0.000 1.433 223 D HN 0.235 nan 8.370 nan 0.000 0.492 224 N N -0.252 118.468 118.700 0.033 0.000 2.454 224 N HA 0.257 4.997 4.740 0.001 0.000 0.254 224 N C -0.720 174.813 175.510 0.039 0.000 1.228 224 N CA 0.409 53.479 53.050 0.034 0.000 0.900 224 N CB 0.609 39.120 38.487 0.040 0.000 1.089 224 N HN 0.146 nan 8.380 nan 0.000 0.449 225 T N 1.367 115.942 114.554 0.034 0.000 2.841 225 T HA 0.417 4.767 4.350 0.001 0.000 0.285 225 T C -0.640 174.083 174.700 0.039 0.000 0.991 225 T CA -0.535 61.587 62.100 0.037 0.000 0.966 225 T CB 1.450 70.331 68.868 0.022 0.000 0.962 225 T HN 0.330 nan 8.240 nan 0.000 0.438 226 T N 2.575 117.159 114.554 0.051 0.000 2.921 226 T HA 0.698 5.048 4.350 0.001 0.000 0.297 226 T C -0.593 174.143 174.700 0.060 0.000 1.013 226 T CA -0.743 61.388 62.100 0.051 0.000 0.990 226 T CB 1.430 70.331 68.868 0.054 0.000 1.023 226 T HN 0.635 nan 8.240 nan 0.000 0.447 227 V N 0.201 120.146 119.914 0.051 0.000 2.841 227 V HA 0.951 5.072 4.120 0.001 0.000 0.310 227 V C -1.045 175.078 176.094 0.049 0.000 1.090 227 V CA -0.933 61.400 62.300 0.054 0.000 0.930 227 V CB 1.902 33.745 31.823 0.035 0.000 1.014 227 V HN 0.633 nan 8.190 nan 0.000 0.425 228 V N 4.078 124.023 119.914 0.052 0.000 2.483 228 V HA 0.610 4.730 4.120 0.001 0.000 0.297 228 V C -0.317 175.774 176.094 -0.005 0.000 1.027 228 V CA -0.463 61.861 62.300 0.040 0.000 0.855 228 V CB 1.749 33.618 31.823 0.077 0.000 0.995 228 V HN 0.822 nan 8.190 nan 0.000 0.424 229 V N 6.440 126.333 119.914 -0.036 0.000 2.513 229 V HA 0.595 4.716 4.120 0.001 0.000 0.299 229 V C -0.439 175.566 176.094 -0.149 0.000 1.035 229 V CA -0.433 61.827 62.300 -0.067 0.000 0.889 229 V CB 1.968 33.769 31.823 -0.036 0.000 0.988 229 V HN 0.738 nan 8.190 nan 0.000 0.440 230 I N 3.631 124.085 120.570 -0.194 0.000 2.478 230 I HA 0.438 4.608 4.170 0.001 0.000 0.287 230 I C -1.032 174.994 176.117 -0.152 0.000 1.042 230 I CA -0.466 60.663 61.300 -0.285 0.000 1.067 230 I CB 2.005 39.703 38.000 -0.504 0.000 1.233 230 I HN 0.430 nan 8.210 nan 0.000 0.431 231 D N 7.293 127.630 120.400 -0.105 0.000 2.232 231 D HA 0.512 5.152 4.640 0.001 0.000 0.242 231 D C -0.412 175.861 176.300 -0.044 0.000 1.093 231 D CA -0.124 53.843 54.000 -0.056 0.000 0.845 231 D CB 1.897 42.678 40.800 -0.033 0.000 1.124 231 D HN 0.284 nan 8.370 nan 0.000 0.467 232 L N 1.427 122.633 121.223 -0.029 0.000 2.325 232 L HA 0.687 5.027 4.340 0.001 0.000 0.279 232 L C 1.110 177.980 176.870 0.000 0.000 1.054 232 L CA -0.636 54.195 54.840 -0.014 0.000 0.804 232 L CB 1.743 43.797 42.059 -0.009 0.000 1.200 232 L HN 0.311 nan 8.230 nan 0.000 0.436 233 G N 0.000 108.805 108.800 0.008 0.000 5.446 233 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 233 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 233 G CA 0.000 45.108 45.100 0.013 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925