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 3hdi_1_A DATA FIRST_RESID 2 DATA SEQUENCE INTMTLDNGV RIITEKMSTV RSVSIGIWVG TGSRYESAEE NGISHFLEHM DATA SEQUENCE FFKGTNTRSA QEIAEFFDSI GGQVNAFTSK EYTCYYAKVL DDHAGQAIDT DATA SEQUENCE LSDMFFHSTF QKEELEKERK VVFEEIKMVD DTPDDIVHDL LSSATYGKHS DATA SEQUENCE LGYPILGTVE TLNSFNEGML RHYMDRFYTG DYVVISVAGN VHDELIDKIK DATA SEQUENCE ETFSQVKPTT YNYQGEKPMF LPNRIVRKKE TEQAHLCLGY PGLPIGDKDV DATA SEQUENCE YALVLLNNVL GGSMSSRLFQ DIREKRGLCY SVFSYHSSFR DSGMLTIYAG DATA SEQUENCE TGHDQLDDLV YSIQETTSAL AEKGLTEKEL ENGKEQLKGS LMLSLESTNS DATA SEQUENCE RMSRNGKNEL LLKKHRSLDE MIEQINAVQK QDVSRLAKIL LSASPSISLI DATA SEQUENCE NANGELPKAL IHLE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.052 176.117 -0.109 0.000 1.063 2 I CA 0.000 61.252 61.300 -0.079 0.000 1.566 2 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 3 N N 2.668 121.324 118.700 -0.074 0.000 2.503 3 N HA 0.604 5.315 4.740 -0.048 0.000 0.267 3 N C -0.671 174.805 175.510 -0.056 0.000 1.214 3 N CA 0.586 53.594 53.050 -0.069 0.000 0.959 3 N CB 1.085 39.550 38.487 -0.037 0.000 1.142 3 N HN 0.455 nan 8.380 nan 0.000 0.455 4 T N 1.387 115.914 114.554 -0.044 0.000 2.896 4 T HA 0.585 4.906 4.350 -0.048 0.000 0.297 4 T C -0.855 173.847 174.700 0.005 0.000 1.108 4 T CA -0.596 61.501 62.100 -0.005 0.000 1.004 4 T CB 1.258 70.154 68.868 0.047 0.000 1.159 4 T HN 0.389 nan 8.240 nan 0.000 0.499 5 M N 1.735 121.342 119.600 0.012 0.000 2.322 5 M HA 0.400 4.851 4.480 -0.048 0.000 0.285 5 M C -1.645 174.666 176.300 0.019 0.000 1.119 5 M CA -0.357 54.952 55.300 0.016 0.000 0.953 5 M CB 2.165 34.776 32.600 0.018 0.000 1.701 5 M HN 0.597 nan 8.290 nan 0.000 0.479 6 T N 5.075 119.643 114.554 0.023 0.000 2.791 6 T HA 0.540 4.861 4.350 -0.048 0.000 0.288 6 T C -0.023 174.698 174.700 0.035 0.000 0.999 6 T CA -0.556 61.559 62.100 0.025 0.000 0.952 6 T CB 0.734 69.615 68.868 0.021 0.000 0.938 6 T HN 0.505 nan 8.240 nan 0.000 0.444 7 L N 1.790 123.040 121.223 0.046 0.000 2.482 7 L HA 0.298 4.610 4.340 -0.048 0.000 0.242 7 L C 1.538 178.441 176.870 0.055 0.000 1.210 7 L CA -0.659 54.216 54.840 0.058 0.000 0.819 7 L CB 0.373 42.482 42.059 0.083 0.000 1.203 7 L HN 0.573 nan 8.230 nan 0.000 0.495 8 D N -0.038 120.396 120.400 0.058 0.000 2.269 8 D HA -0.107 4.504 4.640 -0.048 0.000 0.208 8 D C 1.420 177.758 176.300 0.062 0.000 0.963 8 D CA 0.907 54.939 54.000 0.052 0.000 0.864 8 D CB -0.100 40.728 40.800 0.046 0.000 0.936 8 D HN 0.540 nan 8.370 nan 0.000 0.505 9 N N -0.139 118.611 118.700 0.082 0.000 2.463 9 N HA 0.003 4.715 4.740 -0.048 0.000 0.181 9 N C 1.502 177.069 175.510 0.095 0.000 1.078 9 N CA 1.121 54.230 53.050 0.099 0.000 0.902 9 N CB 0.243 38.810 38.487 0.134 0.000 0.970 9 N HN 0.200 nan 8.380 nan 0.000 0.451 10 G N -0.871 107.975 108.800 0.077 0.000 2.278 10 G HA2 -0.236 3.695 3.960 -0.048 0.000 0.210 10 G HA3 -0.236 3.695 3.960 -0.048 0.000 0.210 10 G C -0.217 174.714 174.900 0.051 0.000 1.000 10 G CA -0.024 45.110 45.100 0.058 0.000 0.635 10 G HN 0.266 nan 8.290 nan 0.000 0.495 11 V N 2.077 122.036 119.914 0.076 0.000 2.814 11 V HA 0.311 4.403 4.120 -0.048 0.000 0.307 11 V C 0.980 177.086 176.094 0.020 0.000 1.089 11 V CA 0.685 63.017 62.300 0.052 0.000 1.212 11 V CB 0.797 32.677 31.823 0.095 0.000 0.912 11 V HN 0.459 nan 8.190 nan 0.000 0.497 12 R N 4.763 125.252 120.500 -0.018 0.000 2.534 12 R HA 0.605 4.916 4.340 -0.048 0.000 0.301 12 R C -1.247 175.027 176.300 -0.044 0.000 0.961 12 R CA -0.798 55.289 56.100 -0.021 0.000 0.871 12 R CB 1.776 32.059 30.300 -0.027 0.000 1.170 12 R HN 0.459 nan 8.270 nan 0.000 0.446 13 I N 4.575 125.132 120.570 -0.022 0.000 2.354 13 I HA 0.359 4.500 4.170 -0.048 0.000 0.286 13 I C -0.076 176.031 176.117 -0.018 0.000 1.007 13 I CA -0.555 60.730 61.300 -0.025 0.000 1.167 13 I CB 1.193 39.195 38.000 0.003 0.000 1.320 13 I HN 0.647 nan 8.210 nan 0.000 0.458 14 I N 7.107 127.660 120.570 -0.028 0.000 2.362 14 I HA 0.470 4.611 4.170 -0.048 0.000 0.289 14 I C -0.069 176.035 176.117 -0.021 0.000 0.994 14 I CA 0.022 61.305 61.300 -0.027 0.000 1.158 14 I CB 1.423 39.395 38.000 -0.047 0.000 1.315 14 I HN 0.754 nan 8.210 nan 0.000 0.451 15 T N 2.470 117.012 114.554 -0.020 0.000 2.924 15 T HA 0.576 4.898 4.350 -0.048 0.000 0.291 15 T C -0.825 173.861 174.700 -0.023 0.000 1.045 15 T CA -0.723 61.369 62.100 -0.014 0.000 1.015 15 T CB 1.987 70.852 68.868 -0.005 0.000 1.103 15 T HN 0.700 nan 8.240 nan 0.000 0.496 16 E N 0.825 121.014 120.200 -0.018 0.000 2.317 16 E HA 0.316 4.637 4.350 -0.048 0.000 0.270 16 E C -1.192 175.397 176.600 -0.018 0.000 0.899 16 E CA -0.690 55.697 56.400 -0.022 0.000 0.814 16 E CB 1.197 30.883 29.700 -0.024 0.000 1.296 16 E HN 0.600 nan 8.360 nan 0.000 0.404 17 K N 4.164 124.553 120.400 -0.018 0.000 2.205 17 K HA 0.471 4.762 4.320 -0.048 0.000 0.279 17 K C -0.318 176.274 176.600 -0.013 0.000 1.027 17 K CA -0.209 56.067 56.287 -0.018 0.000 0.932 17 K CB 1.237 33.731 32.500 -0.011 0.000 1.032 17 K HN 0.471 nan 8.250 nan 0.000 0.466 18 M N 1.886 121.478 119.600 -0.014 0.000 2.124 18 M HA 0.148 4.599 4.480 -0.048 0.000 0.280 18 M C 0.220 176.520 176.300 0.000 0.000 0.954 18 M CA -0.361 54.936 55.300 -0.006 0.000 0.958 18 M CB 2.098 34.694 32.600 -0.006 0.000 1.611 18 M HN 0.543 nan 8.290 nan 0.000 0.449 19 S N 0.207 115.912 115.700 0.009 0.000 2.414 19 S HA -0.106 4.335 4.470 -0.048 0.000 0.227 19 S C 1.996 176.608 174.600 0.019 0.000 1.022 19 S CA 1.838 60.050 58.200 0.020 0.000 0.958 19 S CB -0.170 63.045 63.200 0.024 0.000 0.797 19 S HN 0.902 nan 8.310 nan 0.000 0.493 20 T N 1.187 115.748 114.554 0.013 0.000 2.822 20 T HA -0.072 4.249 4.350 -0.048 0.000 0.270 20 T C 0.906 175.614 174.700 0.014 0.000 1.064 20 T CA 1.050 63.157 62.100 0.012 0.000 1.131 20 T CB -1.014 67.859 68.868 0.007 0.000 0.858 20 T HN 0.292 nan 8.240 nan 0.000 0.483 21 V N -1.902 118.020 119.914 0.013 0.000 3.211 21 V HA 0.836 4.928 4.120 -0.048 0.000 0.319 21 V C 1.054 177.161 176.094 0.021 0.000 1.096 21 V CA -1.262 61.047 62.300 0.015 0.000 1.029 21 V CB 1.694 33.523 31.823 0.011 0.000 1.137 21 V HN 0.035 nan 8.190 nan 0.000 0.453 22 R N 0.048 120.563 120.500 0.026 0.000 2.531 22 R HA 0.358 4.669 4.340 -0.048 0.000 0.316 22 R C 0.756 177.078 176.300 0.037 0.000 0.955 22 R CA 0.583 56.704 56.100 0.036 0.000 1.120 22 R CB -0.162 30.162 30.300 0.041 0.000 1.361 22 R HN 1.100 nan 8.270 nan 0.000 0.534 23 S N -1.741 113.977 115.700 0.031 0.000 2.745 23 S HA 0.735 5.176 4.470 -0.048 0.000 0.292 23 S C -0.539 174.078 174.600 0.028 0.000 1.127 23 S CA -0.505 57.718 58.200 0.040 0.000 1.007 23 S CB 1.929 65.154 63.200 0.041 0.000 1.165 23 S HN -0.043 nan 8.310 nan 0.000 0.544 24 V N 0.394 120.336 119.914 0.046 0.000 2.823 24 V HA 0.525 4.617 4.120 -0.048 0.000 0.296 24 V C -1.328 174.812 176.094 0.077 0.000 1.250 24 V CA -0.369 61.958 62.300 0.044 0.000 0.939 24 V CB 1.882 33.722 31.823 0.029 0.000 1.062 24 V HN 1.054 nan 8.190 nan 0.000 0.433 25 S N 7.265 123.012 115.700 0.078 0.000 2.480 25 S HA 0.755 5.196 4.470 -0.048 0.000 0.286 25 S C -0.422 174.256 174.600 0.130 0.000 1.180 25 S CA -0.382 57.885 58.200 0.111 0.000 1.075 25 S CB 1.066 64.323 63.200 0.095 0.000 0.996 25 S HN 0.607 nan 8.310 nan 0.000 0.487 26 I N 1.836 122.507 120.570 0.167 0.000 2.474 26 I HA 0.725 4.866 4.170 -0.048 0.000 0.294 26 I C 0.419 176.655 176.117 0.199 0.000 1.005 26 I CA -0.673 60.727 61.300 0.167 0.000 1.113 26 I CB 2.179 40.283 38.000 0.172 0.000 1.289 26 I HN 0.699 nan 8.210 nan 0.000 0.436 27 G N 6.025 114.935 108.800 0.184 0.000 2.701 27 G HA2 0.713 4.644 3.960 -0.048 0.000 0.300 27 G HA3 0.713 4.644 3.960 -0.048 0.000 0.300 27 G C -1.127 173.806 174.900 0.055 0.000 1.410 27 G CA -0.403 44.779 45.100 0.138 0.000 1.014 27 G HN 0.491 nan 8.290 nan 0.000 0.509 28 I N 1.721 122.234 120.570 -0.095 0.000 2.388 28 I HA 0.264 4.405 4.170 -0.048 0.000 0.281 28 I C -0.967 175.076 176.117 -0.124 0.000 1.046 28 I CA -0.533 60.682 61.300 -0.141 0.000 1.187 28 I CB 1.094 38.980 38.000 -0.190 0.000 1.351 28 I HN 0.374 nan 8.210 nan 0.000 0.472 29 W N 6.189 127.445 121.300 -0.073 0.000 2.316 29 W HA 0.482 5.118 4.660 -0.040 0.000 0.308 29 W C -0.374 176.101 176.519 -0.073 0.000 1.106 29 W CA -0.580 56.741 57.345 -0.041 0.000 1.262 29 W CB 1.063 30.483 29.460 -0.066 0.000 1.233 29 W HN 0.058 nan 8.180 nan 0.000 0.447 30 V N 3.071 123.043 119.914 0.097 0.000 2.398 30 V HA 0.430 4.522 4.120 -0.048 0.000 0.286 30 V C 0.892 177.015 176.094 0.048 0.000 1.026 30 V CA -0.858 61.422 62.300 -0.034 0.000 0.868 30 V CB 1.385 33.000 31.823 -0.346 0.000 0.982 30 V HN 0.784 nan 8.190 nan 0.000 0.443 31 G N 2.436 111.303 108.800 0.112 0.000 3.352 31 G HA2 0.225 4.157 3.960 -0.048 0.000 0.236 31 G HA3 0.225 4.157 3.960 -0.048 0.000 0.236 31 G C 0.375 175.228 174.900 -0.078 0.000 1.324 31 G CA 0.450 45.642 45.100 0.153 0.000 1.404 31 G HN 0.651 nan 8.290 nan 0.000 0.542 32 T N -1.486 112.930 114.554 -0.229 0.000 2.906 32 T HA 0.765 5.086 4.350 -0.048 0.000 0.295 32 T C 0.032 174.650 174.700 -0.135 0.000 1.075 32 T CA 0.269 62.031 62.100 -0.564 0.000 1.005 32 T CB 1.964 70.369 68.868 -0.772 0.000 1.136 32 T HN 0.521 nan 8.240 nan 0.000 0.498 33 G N 0.401 109.238 108.800 0.062 0.000 2.619 33 G HA2 0.424 4.355 3.960 -0.048 0.000 0.305 33 G HA3 0.424 4.355 3.960 -0.048 0.000 0.305 33 G C 0.918 175.891 174.900 0.123 0.000 1.330 33 G CA 0.242 45.391 45.100 0.082 0.000 0.789 33 G HN 1.040 nan 8.290 nan 0.000 0.487 34 S N -0.497 115.239 115.700 0.060 0.000 2.440 34 S HA -0.165 4.277 4.470 -0.048 0.000 0.240 34 S C 2.036 176.664 174.600 0.046 0.000 1.014 34 S CA 1.594 59.842 58.200 0.080 0.000 0.980 34 S CB -0.207 63.039 63.200 0.077 0.000 0.775 34 S HN 0.533 nan 8.310 nan 0.000 0.499 35 R N 0.606 121.077 120.500 -0.048 0.000 2.090 35 R HA -0.027 4.284 4.340 -0.048 0.000 0.228 35 R C 1.092 177.238 176.300 -0.256 0.000 1.110 35 R CA 1.275 57.239 56.100 -0.226 0.000 0.973 35 R CB -0.566 29.511 30.300 -0.372 0.000 0.869 35 R HN 0.614 nan 8.270 nan 0.000 0.440 36 Y N 1.081 121.276 120.300 -0.174 0.000 2.529 36 Y HA 0.127 4.648 4.550 -0.048 0.000 0.290 36 Y C 0.531 176.377 175.900 -0.089 0.000 1.177 36 Y CA 0.057 57.950 58.100 -0.346 0.000 1.305 36 Y CB 0.056 37.927 38.460 -0.982 0.000 1.047 36 Y HN 0.067 nan 8.280 nan 0.000 0.522 37 E N 0.220 120.533 120.200 0.188 0.000 2.342 37 E HA 0.355 4.677 4.350 -0.048 0.000 0.257 37 E C 0.002 176.800 176.600 0.330 0.000 1.150 37 E CA -0.357 56.222 56.400 0.298 0.000 0.926 37 E CB 0.886 30.731 29.700 0.241 0.000 1.074 37 E HN 0.106 nan 8.360 nan 0.000 0.449 38 S N -0.315 115.582 115.700 0.328 0.000 2.536 38 S HA 0.573 5.015 4.470 -0.048 0.000 0.298 38 S C 0.858 175.607 174.600 0.248 0.000 1.083 38 S CA -0.306 58.078 58.200 0.308 0.000 0.995 38 S CB 1.767 65.119 63.200 0.253 0.000 1.058 38 S HN 0.667 nan 8.310 nan 0.000 0.488 39 A N 2.716 125.675 122.820 0.232 0.000 1.861 39 A HA -0.357 3.934 4.320 -0.048 0.000 0.248 39 A C 2.206 179.761 177.584 -0.047 0.000 2.075 39 A CA 2.718 54.765 52.037 0.017 0.000 0.818 39 A CB -1.760 17.278 19.000 0.063 0.000 0.844 39 A HN 1.085 nan 8.150 nan 0.000 0.498 40 E N 0.847 121.071 120.200 0.041 0.000 2.118 40 E HA -0.240 4.082 4.350 -0.048 0.000 0.195 40 E C 1.415 178.092 176.600 0.129 0.000 0.992 40 E CA 1.598 58.031 56.400 0.055 0.000 0.804 40 E CB -0.803 28.949 29.700 0.087 0.000 0.741 40 E HN 0.959 nan 8.360 nan 0.000 0.458 41 E N 1.358 121.666 120.200 0.179 0.000 2.419 41 E HA 0.058 4.379 4.350 -0.048 0.000 0.190 41 E C 0.140 176.885 176.600 0.241 0.000 1.040 41 E CA -0.424 56.133 56.400 0.263 0.000 0.900 41 E CB -0.559 29.237 29.700 0.160 0.000 1.054 41 E HN 0.190 nan 8.360 nan 0.000 0.462 42 N N 0.828 119.603 118.700 0.126 0.000 2.440 42 N HA 0.022 4.734 4.740 -0.048 0.000 0.265 42 N C 0.653 176.269 175.510 0.175 0.000 1.239 42 N CA 0.909 53.988 53.050 0.049 0.000 0.909 42 N CB 0.309 38.624 38.487 -0.286 0.000 1.066 42 N HN 0.382 nan 8.380 nan 0.000 0.474 43 G N 3.339 112.245 108.800 0.176 0.000 2.195 43 G HA2 -0.263 3.668 3.960 -0.048 0.000 0.224 43 G HA3 -0.263 3.668 3.960 -0.048 0.000 0.224 43 G C 0.706 175.777 174.900 0.285 0.000 0.990 43 G CA 0.185 45.421 45.100 0.227 0.000 0.639 43 G HN 0.603 nan 8.290 nan 0.000 0.514 44 I N 1.923 122.506 120.570 0.021 0.000 2.208 44 I HA -0.034 4.108 4.170 -0.048 0.000 0.245 44 I C 2.609 178.448 176.117 -0.464 0.000 1.097 44 I CA 2.816 63.752 61.300 -0.607 0.000 1.363 44 I CB -0.249 37.197 38.000 -0.923 0.000 1.051 44 I HN 0.208 nan 8.210 nan 0.000 0.413 45 S N -0.455 115.031 115.700 -0.358 0.000 2.356 45 S HA -0.266 4.176 4.470 -0.048 0.000 0.223 45 S C 2.127 176.749 174.600 0.037 0.000 1.032 45 S CA 1.558 59.678 58.200 -0.133 0.000 1.005 45 S CB -0.672 62.525 63.200 -0.006 0.000 0.867 45 S HN 0.637 nan 8.310 nan 0.000 0.449 46 H N 0.007 119.079 119.070 0.004 0.000 2.423 46 H HA 0.021 4.548 4.556 -0.048 0.000 0.297 46 H C 1.947 177.336 175.328 0.103 0.000 1.075 46 H CA 1.162 57.240 56.048 0.050 0.000 1.342 46 H CB -0.383 29.389 29.762 0.017 0.000 1.395 46 H HN 0.503 nan 8.280 nan 0.000 0.530 47 F N 0.318 120.213 119.950 -0.092 0.000 2.146 47 F HA -0.196 4.302 4.527 -0.048 0.000 0.298 47 F C 2.470 178.144 175.800 -0.210 0.000 1.096 47 F CA 0.482 58.386 58.000 -0.160 0.000 1.275 47 F CB -0.039 38.897 39.000 -0.106 0.000 1.008 47 F HN 0.164 nan 8.300 nan 0.000 0.480 48 L N 1.102 122.175 121.223 -0.249 0.000 2.079 48 L HA -0.249 4.062 4.340 -0.048 0.000 0.210 48 L C 2.362 179.245 176.870 0.021 0.000 1.081 48 L CA 1.965 56.590 54.840 -0.358 0.000 0.752 48 L CB -1.061 40.857 42.059 -0.235 0.000 0.896 48 L HN 0.262 nan 8.230 nan 0.000 0.433 49 E N -1.447 118.893 120.200 0.233 0.000 2.153 49 E HA -0.245 4.077 4.350 -0.048 0.000 0.194 49 E C 2.010 178.902 176.600 0.486 0.000 0.988 49 E CA 1.330 58.024 56.400 0.489 0.000 0.811 49 E CB -0.167 29.627 29.700 0.156 0.000 0.746 49 E HN 0.725 nan 8.360 nan 0.000 0.466 50 H N -0.971 118.108 119.070 0.015 0.000 2.343 50 H HA -0.006 4.521 4.556 -0.048 0.000 0.303 50 H C 2.099 177.466 175.328 0.065 0.000 1.068 50 H CA 0.870 56.937 56.048 0.033 0.000 1.359 50 H CB 0.231 29.951 29.762 -0.069 0.000 1.402 50 H HN 0.174 nan 8.280 nan 0.000 0.515 51 M N 0.219 119.746 119.600 -0.123 0.000 2.346 51 M HA -0.153 4.298 4.480 -0.048 0.000 0.263 51 M C 1.550 177.818 176.300 -0.053 0.000 1.064 51 M CA 0.972 56.090 55.300 -0.303 0.000 1.083 51 M CB -1.044 31.007 32.600 -0.914 0.000 1.399 51 M HN 0.160 nan 8.290 nan 0.000 0.435 52 F N -1.347 118.647 119.950 0.072 0.000 2.641 52 F HA -0.105 4.394 4.527 -0.046 0.000 0.298 52 F C 1.329 177.009 175.800 -0.199 0.000 1.146 52 F CA 0.868 58.840 58.000 -0.046 0.000 1.464 52 F CB -0.386 38.515 39.000 -0.166 0.000 1.101 52 F HN 0.010 nan 8.300 nan 0.000 0.585 53 F N -1.428 118.635 119.950 0.189 0.000 2.682 53 F HA 0.181 4.679 4.527 -0.049 0.000 0.308 53 F C 1.626 177.477 175.800 0.085 0.000 1.093 53 F CA -0.103 57.981 58.000 0.140 0.000 1.244 53 F CB 0.014 39.064 39.000 0.083 0.000 1.052 53 F HN -0.346 nan 8.300 nan 0.000 0.573 54 K N 0.616 121.129 120.400 0.188 0.000 2.459 54 K HA 0.374 4.666 4.320 -0.048 0.000 0.193 54 K C 0.762 177.412 176.600 0.083 0.000 1.030 54 K CA 0.643 57.000 56.287 0.117 0.000 1.026 54 K CB -0.044 32.496 32.500 0.068 0.000 0.809 54 K HN 0.275 nan 8.250 nan 0.000 0.504 55 G N 0.947 109.787 108.800 0.067 0.000 2.435 55 G HA2 -0.066 3.865 3.960 -0.048 0.000 0.603 55 G HA3 -0.066 3.865 3.960 -0.048 0.000 0.603 55 G C -0.364 174.525 174.900 -0.018 0.000 1.496 55 G CA -0.434 44.684 45.100 0.029 0.000 0.896 55 G HN 0.069 nan 8.290 nan 0.000 0.657 56 T N -1.086 113.454 114.554 -0.022 0.000 2.844 56 T HA 0.544 4.866 4.350 -0.048 0.000 0.274 56 T C 1.232 175.908 174.700 -0.040 0.000 0.991 56 T CA -0.073 62.005 62.100 -0.037 0.000 0.983 56 T CB 1.481 70.350 68.868 0.001 0.000 1.310 56 T HN 0.306 nan 8.240 nan 0.000 0.596 57 N N 0.274 118.949 118.700 -0.041 0.000 2.381 57 N HA 0.030 4.742 4.740 -0.048 0.000 0.182 57 N C 1.534 177.011 175.510 -0.055 0.000 1.025 57 N CA 1.488 54.502 53.050 -0.060 0.000 0.888 57 N CB -0.069 38.365 38.487 -0.090 0.000 0.965 57 N HN 0.867 nan 8.380 nan 0.000 0.438 58 T N -4.166 110.360 114.554 -0.046 0.000 3.004 58 T HA 0.333 4.655 4.350 -0.048 0.000 0.266 58 T C 0.423 175.098 174.700 -0.042 0.000 0.986 58 T CA -0.362 61.709 62.100 -0.049 0.000 0.902 58 T CB 0.591 69.424 68.868 -0.060 0.000 1.118 58 T HN -0.128 nan 8.240 nan 0.000 0.522 59 R N 2.091 122.570 120.500 -0.035 0.000 2.502 59 R HA 0.599 4.911 4.340 -0.048 0.000 0.300 59 R C -0.441 175.855 176.300 -0.005 0.000 0.984 59 R CA -0.421 55.661 56.100 -0.030 0.000 0.882 59 R CB 2.042 32.311 30.300 -0.053 0.000 1.180 59 R HN 0.412 nan 8.270 nan 0.000 0.444 60 S N 1.364 117.069 115.700 0.008 0.000 2.681 60 S HA 0.376 4.817 4.470 -0.048 0.000 0.270 60 S C 1.422 176.053 174.600 0.053 0.000 1.209 60 S CA -0.231 57.983 58.200 0.025 0.000 0.988 60 S CB 1.600 64.814 63.200 0.023 0.000 1.006 60 S HN 0.677 nan 8.310 nan 0.000 0.558 61 A N 0.649 123.509 122.820 0.066 0.000 1.884 61 A HA -0.253 4.038 4.320 -0.048 0.000 0.219 61 A C 2.310 179.958 177.584 0.108 0.000 1.197 61 A CA 2.282 54.379 52.037 0.101 0.000 0.637 61 A CB -1.561 17.493 19.000 0.089 0.000 0.827 61 A HN 0.980 nan 8.150 nan 0.000 0.450 62 Q N -0.511 119.335 119.800 0.078 0.000 2.124 62 Q HA -0.214 4.097 4.340 -0.048 0.000 0.202 62 Q C 1.883 177.931 176.000 0.080 0.000 0.977 62 Q CA 1.779 57.627 55.803 0.074 0.000 0.850 62 Q CB -0.174 28.595 28.738 0.052 0.000 0.901 62 Q HN 0.805 nan 8.270 nan 0.000 0.429 63 E N 0.192 120.432 120.200 0.066 0.000 2.106 63 E HA -0.155 4.166 4.350 -0.048 0.000 0.192 63 E C 2.046 178.698 176.600 0.086 0.000 0.984 63 E CA 1.068 57.503 56.400 0.058 0.000 0.806 63 E CB -0.082 29.633 29.700 0.024 0.000 0.750 63 E HN 0.476 nan 8.360 nan 0.000 0.458 64 I N 1.578 122.213 120.570 0.107 0.000 2.179 64 I HA -0.283 3.858 4.170 -0.048 0.000 0.242 64 I C 2.666 178.949 176.117 0.277 0.000 1.088 64 I CA 1.093 62.493 61.300 0.167 0.000 1.357 64 I CB -0.399 37.741 38.000 0.233 0.000 1.051 64 I HN 0.064 nan 8.210 nan 0.000 0.409 65 A N 0.616 123.586 122.820 0.249 0.000 1.883 65 A HA -0.257 4.034 4.320 -0.048 0.000 0.217 65 A C 2.207 179.891 177.584 0.168 0.000 1.186 65 A CA 1.970 54.144 52.037 0.228 0.000 0.624 65 A CB -0.731 18.355 19.000 0.144 0.000 0.822 65 A HN 0.472 nan 8.150 nan 0.000 0.444 66 E N -1.392 118.880 120.200 0.121 0.000 2.085 66 E HA -0.198 4.123 4.350 -0.048 0.000 0.194 66 E C 1.755 178.395 176.600 0.068 0.000 0.994 66 E CA 1.373 57.821 56.400 0.080 0.000 0.801 66 E CB -0.322 29.419 29.700 0.069 0.000 0.743 66 E HN 0.713 nan 8.360 nan 0.000 0.453 67 F N 1.037 120.947 119.950 -0.066 0.000 2.026 67 F HA -0.223 4.275 4.527 -0.049 0.000 0.296 67 F C 1.848 177.563 175.800 -0.141 0.000 1.133 67 F CA 1.426 59.326 58.000 -0.167 0.000 1.188 67 F CB -0.500 38.300 39.000 -0.333 0.000 0.968 67 F HN -0.105 nan 8.300 nan 0.000 0.476 68 F N 1.122 120.901 119.950 -0.285 0.000 2.307 68 F HA -0.150 4.348 4.527 -0.048 0.000 0.301 68 F C 2.151 177.790 175.800 -0.268 0.000 1.076 68 F CA 1.534 59.315 58.000 -0.365 0.000 1.383 68 F CB -1.069 37.914 39.000 -0.027 0.000 1.055 68 F HN 0.079 nan 8.300 nan 0.000 0.526 69 D N -0.886 119.507 120.400 -0.012 0.000 2.162 69 D HA -0.096 4.516 4.640 -0.048 0.000 0.203 69 D C 2.353 178.593 176.300 -0.100 0.000 0.967 69 D CA 1.426 55.408 54.000 -0.030 0.000 0.840 69 D CB -0.382 40.420 40.800 0.002 0.000 0.972 69 D HN 0.201 nan 8.370 nan 0.000 0.482 70 S N 0.234 115.837 115.700 -0.163 0.000 2.547 70 S HA -0.107 4.335 4.470 -0.048 0.000 0.235 70 S C 1.371 175.802 174.600 -0.283 0.000 0.980 70 S CA 0.345 58.436 58.200 -0.183 0.000 0.941 70 S CB -0.546 62.557 63.200 -0.160 0.000 0.763 70 S HN 0.353 nan 8.310 nan 0.000 0.532 71 I N -2.952 117.409 120.570 -0.347 0.000 3.762 71 I HA 0.776 4.917 4.170 -0.048 0.000 0.333 71 I C 1.126 177.146 176.117 -0.162 0.000 1.566 71 I CA -0.257 60.829 61.300 -0.358 0.000 1.129 71 I CB 0.300 37.992 38.000 -0.514 0.000 1.218 71 I HN 0.201 nan 8.210 nan 0.000 0.456 72 G N 0.897 109.631 108.800 -0.109 0.000 2.313 72 G HA2 -0.048 3.884 3.960 -0.048 0.000 0.215 72 G HA3 -0.048 3.884 3.960 -0.048 0.000 0.215 72 G C 1.299 176.175 174.900 -0.040 0.000 1.023 72 G CA -0.101 44.967 45.100 -0.053 0.000 0.626 72 G HN 1.528 nan 8.290 nan 0.000 0.503 73 G N -0.437 108.341 108.800 -0.038 0.000 2.143 73 G HA2 -0.237 3.694 3.960 -0.048 0.000 0.249 73 G HA3 -0.237 3.694 3.960 -0.048 0.000 0.249 73 G C 0.211 175.080 174.900 -0.051 0.000 0.981 73 G CA 1.032 46.117 45.100 -0.025 0.000 0.665 73 G HN 1.164 nan 8.290 nan 0.000 0.528 74 Q N 0.169 119.943 119.800 -0.044 0.000 2.835 74 Q HA 0.509 4.820 4.340 -0.048 0.000 0.235 74 Q C -0.356 175.575 176.000 -0.114 0.000 1.313 74 Q CA -0.001 55.771 55.803 -0.052 0.000 1.053 74 Q CB 1.480 30.217 28.738 -0.000 0.000 1.443 74 Q HN 0.524 nan 8.270 nan 0.000 0.576 75 V N 2.000 121.765 119.914 -0.248 0.000 2.760 75 V HA 0.710 4.801 4.120 -0.048 0.000 0.309 75 V C -1.636 174.152 176.094 -0.510 0.000 1.077 75 V CA -0.491 61.530 62.300 -0.466 0.000 0.910 75 V CB 2.454 33.756 31.823 -0.869 0.000 1.008 75 V HN 0.677 nan 8.190 nan 0.000 0.424 76 N N 4.040 122.285 118.700 -0.759 0.000 2.823 76 N HA 0.882 5.594 4.740 -0.048 0.000 0.251 76 N C -1.412 173.648 175.510 -0.751 0.000 1.392 76 N CA 0.223 52.838 53.050 -0.725 0.000 0.864 76 N CB 2.391 40.526 38.487 -0.586 0.000 1.481 76 N HN 1.171 nan 8.380 nan 0.000 0.508 77 A N 0.878 123.472 122.820 -0.377 0.000 2.449 77 A HA 0.770 5.062 4.320 -0.048 0.000 0.302 77 A C -1.751 175.870 177.584 0.063 0.000 1.048 77 A CA -0.530 51.409 52.037 -0.163 0.000 0.708 77 A CB 0.471 19.465 19.000 -0.011 0.000 1.274 77 A HN 0.763 nan 8.150 nan 0.000 0.410 78 F N -0.467 119.377 119.950 -0.176 0.000 2.608 78 F HA 0.807 5.304 4.527 -0.050 0.000 0.309 78 F C -0.776 174.960 175.800 -0.106 0.000 1.103 78 F CA -0.771 57.187 58.000 -0.070 0.000 0.954 78 F CB 1.321 40.331 39.000 0.017 0.000 1.267 78 F HN 0.334 nan 8.300 nan 0.000 0.444 79 T N 2.837 117.319 114.554 -0.121 0.000 2.779 79 T HA 0.576 4.898 4.350 -0.048 0.000 0.280 79 T C -0.406 174.147 174.700 -0.245 0.000 0.987 79 T CA -0.450 61.508 62.100 -0.237 0.000 0.966 79 T CB 1.468 70.350 68.868 0.023 0.000 0.933 79 T HN 0.858 nan 8.240 nan 0.000 0.442 80 S N 1.465 116.854 115.700 -0.518 0.000 2.721 80 S HA 0.433 4.874 4.470 -0.048 0.000 0.296 80 S C 1.195 175.651 174.600 -0.240 0.000 1.093 80 S CA -0.705 57.237 58.200 -0.429 0.000 0.959 80 S CB 0.931 63.536 63.200 -0.992 0.000 1.301 80 S HN 0.654 nan 8.310 nan 0.000 0.550 81 K N 0.172 120.500 120.400 -0.119 0.000 2.243 81 K HA 0.175 4.467 4.320 -0.048 0.000 0.201 81 K C 0.594 177.211 176.600 0.027 0.000 1.051 81 K CA 0.796 57.056 56.287 -0.046 0.000 0.970 81 K CB 0.063 32.511 32.500 -0.086 0.000 0.755 81 K HN 0.528 nan 8.250 nan 0.000 0.465 82 E N -0.633 119.634 120.200 0.112 0.000 2.758 82 E HA 0.096 4.417 4.350 -0.048 0.000 0.215 82 E C -1.184 175.664 176.600 0.412 0.000 0.985 82 E CA -0.263 56.371 56.400 0.390 0.000 1.102 82 E CB 0.749 30.722 29.700 0.455 0.000 1.042 82 E HN 0.192 nan 8.360 nan 0.000 0.480 83 Y N -3.390 116.977 120.300 0.110 0.000 2.687 83 Y HA 0.500 5.024 4.550 -0.043 0.000 0.338 83 Y C -1.059 174.769 175.900 -0.120 0.000 1.189 83 Y CA -1.160 56.955 58.100 0.025 0.000 1.097 83 Y CB 0.877 39.408 38.460 0.119 0.000 1.342 83 Y HN -0.282 nan 8.280 nan 0.000 0.461 84 T N 1.676 116.193 114.554 -0.061 0.000 2.907 84 T HA 0.626 4.947 4.350 -0.048 0.000 0.292 84 T C -1.613 172.848 174.700 -0.399 0.000 1.043 84 T CA -0.559 61.352 62.100 -0.315 0.000 1.003 84 T CB 1.738 70.517 68.868 -0.147 0.000 1.084 84 T HN 0.944 nan 8.240 nan 0.000 0.483 85 C N 2.761 121.622 119.300 -0.733 0.000 2.686 85 C HA 0.758 5.189 4.460 -0.048 0.000 0.318 85 C C -2.004 172.588 174.990 -0.663 0.000 1.160 85 C CA -0.751 57.833 59.018 -0.724 0.000 1.396 85 C CB -0.034 27.199 27.740 -0.844 0.000 1.924 85 C HN 0.928 nan 8.230 nan 0.000 0.471 86 Y N 5.580 125.774 120.300 -0.176 0.000 2.332 86 Y HA 0.602 5.123 4.550 -0.049 0.000 0.326 86 Y C -0.124 175.740 175.900 -0.061 0.000 0.978 86 Y CA -0.502 57.541 58.100 -0.095 0.000 1.205 86 Y CB 0.844 39.221 38.460 -0.139 0.000 1.131 86 Y HN 0.753 nan 8.280 nan 0.000 0.462 87 Y N 0.379 120.667 120.300 -0.019 0.000 2.609 87 Y HA 1.007 5.530 4.550 -0.045 0.000 0.342 87 Y C -1.113 174.764 175.900 -0.038 0.000 1.058 87 Y CA -2.027 56.053 58.100 -0.034 0.000 1.055 87 Y CB 1.414 39.836 38.460 -0.064 0.000 1.292 87 Y HN 0.599 nan 8.280 nan 0.000 0.476 88 A N 1.625 124.542 122.820 0.161 0.000 2.612 88 A HA 0.723 5.014 4.320 -0.048 0.000 0.293 88 A C -1.922 175.757 177.584 0.158 0.000 1.075 88 A CA -1.107 50.968 52.037 0.063 0.000 0.680 88 A CB 2.106 21.123 19.000 0.029 0.000 1.279 88 A HN 0.786 nan 8.150 nan 0.000 0.411 89 K N 0.756 121.226 120.400 0.116 0.000 2.376 89 K HA 0.712 5.004 4.320 -0.048 0.000 0.257 89 K C -0.999 175.657 176.600 0.093 0.000 0.939 89 K CA -0.488 55.864 56.287 0.109 0.000 0.809 89 K CB 1.739 34.293 32.500 0.090 0.000 1.121 89 K HN 1.189 nan 8.250 nan 0.000 0.425 90 V N 0.880 120.858 119.914 0.106 0.000 3.181 90 V HA 0.548 4.639 4.120 -0.048 0.000 0.308 90 V C -0.835 175.327 176.094 0.113 0.000 1.214 90 V CA -1.334 61.029 62.300 0.105 0.000 1.053 90 V CB 1.427 33.339 31.823 0.148 0.000 1.069 90 V HN 0.646 nan 8.190 nan 0.000 0.441 91 L N 1.850 123.157 121.223 0.140 0.000 2.371 91 L HA 0.321 4.633 4.340 -0.048 0.000 0.272 91 L C 1.600 178.553 176.870 0.138 0.000 1.124 91 L CA 0.167 55.087 54.840 0.134 0.000 0.816 91 L CB 0.967 43.119 42.059 0.155 0.000 1.129 91 L HN 1.065 nan 8.230 nan 0.000 0.448 92 D N 0.750 121.204 120.400 0.091 0.000 2.339 92 D HA -0.362 4.249 4.640 -0.048 0.000 0.189 92 D C 0.961 177.315 176.300 0.091 0.000 1.022 92 D CA 2.134 56.183 54.000 0.081 0.000 0.884 92 D CB -0.493 40.369 40.800 0.102 0.000 0.916 92 D HN 0.800 nan 8.370 nan 0.000 0.453 93 D N -2.171 118.252 120.400 0.037 0.000 2.348 93 D HA -0.113 4.498 4.640 -0.048 0.000 0.248 93 D C 0.745 176.887 176.300 -0.264 0.000 1.142 93 D CA 0.479 54.421 54.000 -0.095 0.000 0.904 93 D CB -0.171 40.529 40.800 -0.167 0.000 0.901 93 D HN 0.481 nan 8.370 nan 0.000 0.523 94 H N -1.543 117.587 119.070 0.099 0.000 3.650 94 H HA 0.397 4.924 4.556 -0.048 0.000 0.260 94 H C 1.732 177.155 175.328 0.158 0.000 1.194 94 H CA 0.378 56.499 56.048 0.123 0.000 1.135 94 H CB 0.656 30.476 29.762 0.096 0.000 1.612 94 H HN 0.244 nan 8.280 nan 0.000 0.703 95 A N 1.055 124.010 122.820 0.225 0.000 1.883 95 A HA -0.129 4.162 4.320 -0.048 0.000 0.217 95 A C 2.595 180.294 177.584 0.190 0.000 1.186 95 A CA 2.004 54.158 52.037 0.195 0.000 0.624 95 A CB -1.115 17.962 19.000 0.130 0.000 0.822 95 A HN 0.409 nan 8.150 nan 0.000 0.444 96 G N -0.817 108.076 108.800 0.155 0.000 2.514 96 G HA2 -0.318 3.613 3.960 -0.048 0.000 0.217 96 G HA3 -0.318 3.613 3.960 -0.048 0.000 0.217 96 G C 1.601 176.577 174.900 0.128 0.000 1.198 96 G CA 1.166 46.341 45.100 0.124 0.000 0.780 96 G HN 0.661 nan 8.290 nan 0.000 0.565 97 Q N 0.251 120.153 119.800 0.169 0.000 2.096 97 Q HA -0.041 4.271 4.340 -0.048 0.000 0.204 97 Q C 3.028 179.114 176.000 0.144 0.000 0.982 97 Q CA 1.302 57.189 55.803 0.140 0.000 0.850 97 Q CB -0.320 28.604 28.738 0.311 0.000 0.901 97 Q HN 0.493 nan 8.270 nan 0.000 0.422 98 A N 0.799 123.855 122.820 0.394 0.000 1.877 98 A HA -0.205 4.086 4.320 -0.048 0.000 0.216 98 A C 2.056 179.805 177.584 0.275 0.000 1.186 98 A CA 1.308 53.635 52.037 0.482 0.000 0.620 98 A CB -0.583 18.692 19.000 0.458 0.000 0.822 98 A HN 0.313 nan 8.150 nan 0.000 0.443 99 I N 0.463 121.158 120.570 0.209 0.000 2.226 99 I HA -0.228 3.913 4.170 -0.048 0.000 0.245 99 I C 1.696 177.873 176.117 0.100 0.000 1.100 99 I CA 1.773 63.180 61.300 0.178 0.000 1.374 99 I CB -0.290 37.810 38.000 0.167 0.000 1.057 99 I HN 0.309 nan 8.210 nan 0.000 0.413 100 D N -0.487 119.928 120.400 0.026 0.000 2.117 100 D HA -0.155 4.456 4.640 -0.048 0.000 0.197 100 D C 2.155 178.392 176.300 -0.104 0.000 0.987 100 D CA 1.901 55.874 54.000 -0.046 0.000 0.829 100 D CB -0.371 40.378 40.800 -0.085 0.000 0.961 100 D HN 0.336 nan 8.370 nan 0.000 0.460 101 T N 1.169 115.590 114.554 -0.222 0.000 2.812 101 T HA -0.021 4.300 4.350 -0.048 0.000 0.264 101 T C 2.312 176.979 174.700 -0.054 0.000 1.042 101 T CA 0.387 62.299 62.100 -0.313 0.000 1.140 101 T CB -0.218 68.157 68.868 -0.822 0.000 0.870 101 T HN 0.069 nan 8.240 nan 0.000 0.445 102 L N 0.832 122.119 121.223 0.106 0.000 2.046 102 L HA -0.093 4.219 4.340 -0.048 0.000 0.208 102 L C 2.879 179.794 176.870 0.075 0.000 1.077 102 L CA 1.029 55.963 54.840 0.157 0.000 0.747 102 L CB -0.509 41.690 42.059 0.234 0.000 0.896 102 L HN 0.264 nan 8.230 nan 0.000 0.432 103 S N -0.102 115.646 115.700 0.080 0.000 2.343 103 S HA -0.278 4.164 4.470 -0.048 0.000 0.219 103 S C 1.803 176.441 174.600 0.064 0.000 1.033 103 S CA 1.927 60.149 58.200 0.038 0.000 1.014 103 S CB -0.303 62.874 63.200 -0.039 0.000 0.915 103 S HN 0.536 nan 8.310 nan 0.000 0.435 104 D N 0.339 120.755 120.400 0.027 0.000 2.190 104 D HA -0.126 4.485 4.640 -0.048 0.000 0.200 104 D C 1.959 178.263 176.300 0.007 0.000 0.992 104 D CA 1.473 55.494 54.000 0.036 0.000 0.854 104 D CB -0.227 40.609 40.800 0.059 0.000 0.936 104 D HN 0.506 nan 8.370 nan 0.000 0.462 105 M N -1.167 118.433 119.600 0.000 0.000 2.200 105 M HA -0.014 4.437 4.480 -0.048 0.000 0.265 105 M C 1.844 178.206 176.300 0.103 0.000 1.066 105 M CA 0.811 56.119 55.300 0.013 0.000 1.127 105 M CB -0.285 32.268 32.600 -0.079 0.000 1.379 105 M HN 0.053 nan 8.290 nan 0.000 0.420 106 F N 0.489 120.309 119.950 -0.218 0.000 2.084 106 F HA -0.166 4.334 4.527 -0.045 0.000 0.296 106 F C 1.655 177.331 175.800 -0.206 0.000 1.111 106 F CA 1.691 59.481 58.000 -0.349 0.000 1.224 106 F CB -0.210 38.451 39.000 -0.565 0.000 0.991 106 F HN -0.072 nan 8.300 nan 0.000 0.471 107 F N -0.902 118.947 119.950 -0.169 0.000 2.164 107 F HA -0.056 4.442 4.527 -0.049 0.000 0.287 107 F C 1.903 177.445 175.800 -0.430 0.000 1.086 107 F CA 0.918 58.660 58.000 -0.429 0.000 1.249 107 F CB -0.623 37.965 39.000 -0.688 0.000 1.059 107 F HN -0.097 nan 8.300 nan 0.000 0.490 108 H N -0.218 118.900 119.070 0.081 0.000 2.660 108 H HA 0.265 4.792 4.556 -0.047 0.000 0.310 108 H C 0.215 175.436 175.328 -0.179 0.000 1.080 108 H CA -0.319 55.689 56.048 -0.065 0.000 1.145 108 H CB -0.760 28.976 29.762 -0.042 0.000 1.432 108 H HN -0.022 nan 8.280 nan 0.000 0.542 109 S N 0.958 116.517 115.700 -0.234 0.000 2.572 109 S HA 0.110 4.551 4.470 -0.048 0.000 0.279 109 S C 0.665 174.927 174.600 -0.563 0.000 1.341 109 S CA -0.003 57.962 58.200 -0.391 0.000 1.043 109 S CB 0.640 63.506 63.200 -0.556 0.000 0.887 109 S HN 0.306 nan 8.310 nan 0.000 0.516 110 T N 4.640 118.974 114.554 -0.366 0.000 3.149 110 T HA 0.262 4.584 4.350 -0.048 0.000 0.373 110 T C -0.260 174.349 174.700 -0.151 0.000 1.364 110 T CA -0.380 61.558 62.100 -0.270 0.000 1.110 110 T CB -0.442 68.354 68.868 -0.121 0.000 1.127 110 T HN 0.387 nan 8.240 nan 0.000 0.576 111 F N 2.630 122.485 119.950 -0.158 0.000 2.600 111 F HA 0.075 4.573 4.527 -0.048 0.000 0.369 111 F C 1.458 177.195 175.800 -0.105 0.000 1.164 111 F CA -1.008 56.890 58.000 -0.171 0.000 1.375 111 F CB -1.541 37.329 39.000 -0.217 0.000 1.633 111 F HN 0.439 nan 8.300 nan 0.000 0.624 112 Q N 0.742 120.593 119.800 0.084 0.000 2.304 112 Q HA -0.121 4.191 4.340 -0.048 0.000 0.315 112 Q C 1.798 177.829 176.000 0.051 0.000 1.075 112 Q CA 0.222 56.053 55.803 0.047 0.000 0.988 112 Q CB 0.738 29.492 28.738 0.027 0.000 1.146 112 Q HN 0.453 nan 8.270 nan 0.000 0.383 113 K N 2.819 123.245 120.400 0.045 0.000 2.152 113 K HA -0.239 4.052 4.320 -0.048 0.000 0.206 113 K C 0.936 177.563 176.600 0.045 0.000 1.048 113 K CA 1.686 58.001 56.287 0.047 0.000 0.933 113 K CB 0.307 32.831 32.500 0.040 0.000 0.721 113 K HN 0.509 nan 8.250 nan 0.000 0.447 114 E N 0.904 121.126 120.200 0.037 0.000 2.023 114 E HA -0.185 4.136 4.350 -0.048 0.000 0.196 114 E C 1.966 178.591 176.600 0.042 0.000 1.003 114 E CA 1.487 57.908 56.400 0.036 0.000 0.809 114 E CB -0.119 29.598 29.700 0.028 0.000 0.755 114 E HN 0.290 nan 8.360 nan 0.000 0.449 115 E N 0.312 120.537 120.200 0.041 0.000 2.150 115 E HA -0.128 4.193 4.350 -0.048 0.000 0.193 115 E C 2.235 178.865 176.600 0.049 0.000 0.985 115 E CA 0.480 56.907 56.400 0.045 0.000 0.814 115 E CB -0.214 29.511 29.700 0.042 0.000 0.752 115 E HN 0.288 nan 8.360 nan 0.000 0.466 116 L N 1.030 122.282 121.223 0.047 0.000 2.109 116 L HA -0.102 4.209 4.340 -0.048 0.000 0.207 116 L C 2.117 179.077 176.870 0.150 0.000 1.086 116 L CA 1.154 56.038 54.840 0.074 0.000 0.760 116 L CB 0.066 42.153 42.059 0.045 0.000 0.910 116 L HN -0.089 nan 8.230 nan 0.000 0.437 117 E N 0.397 120.653 120.200 0.093 0.000 2.106 117 E HA -0.249 4.072 4.350 -0.048 0.000 0.192 117 E C 1.974 178.611 176.600 0.061 0.000 0.984 117 E CA 0.984 57.426 56.400 0.070 0.000 0.806 117 E CB -0.033 29.699 29.700 0.053 0.000 0.750 117 E HN 0.495 nan 8.360 nan 0.000 0.458 118 K N 0.722 121.163 120.400 0.068 0.000 1.973 118 K HA -0.187 4.105 4.320 -0.048 0.000 0.210 118 K C 2.097 178.746 176.600 0.081 0.000 1.045 118 K CA 1.446 57.773 56.287 0.066 0.000 0.937 118 K CB -0.043 32.493 32.500 0.061 0.000 0.721 118 K HN -0.139 nan 8.250 nan 0.000 0.438 119 E N 0.910 121.180 120.200 0.118 0.000 2.160 119 E HA -0.205 4.116 4.350 -0.048 0.000 0.195 119 E C 1.893 178.612 176.600 0.198 0.000 0.991 119 E CA 1.250 57.760 56.400 0.184 0.000 0.810 119 E CB -0.069 29.742 29.700 0.186 0.000 0.742 119 E HN 0.194 nan 8.360 nan 0.000 0.466 120 R N 0.303 120.870 120.500 0.111 0.000 2.105 120 R HA -0.167 4.144 4.340 -0.048 0.000 0.239 120 R C 1.878 177.873 176.300 -0.507 0.000 1.135 120 R CA 1.722 57.626 56.100 -0.326 0.000 0.967 120 R CB -0.019 30.046 30.300 -0.391 0.000 0.861 120 R HN 0.088 nan 8.270 nan 0.000 0.442 121 K N -0.319 119.990 120.400 -0.153 0.000 2.057 121 K HA -0.062 4.229 4.320 -0.048 0.000 0.206 121 K C 2.037 178.674 176.600 0.060 0.000 1.050 121 K CA 1.363 57.660 56.287 0.016 0.000 0.935 121 K CB -0.013 32.537 32.500 0.083 0.000 0.715 121 K HN 0.011 nan 8.250 nan 0.000 0.439 122 V N 1.221 121.173 119.914 0.064 0.000 2.287 122 V HA -0.234 3.858 4.120 -0.048 0.000 0.248 122 V C 2.249 178.409 176.094 0.109 0.000 1.053 122 V CA 1.590 63.957 62.300 0.112 0.000 1.027 122 V CB -0.336 31.585 31.823 0.163 0.000 0.646 122 V HN 0.089 nan 8.190 nan 0.000 0.447 123 V N -0.866 119.069 119.914 0.036 0.000 2.490 123 V HA -0.254 3.837 4.120 -0.048 0.000 0.250 123 V C 2.112 178.222 176.094 0.025 0.000 1.061 123 V CA 2.029 64.313 62.300 -0.027 0.000 1.064 123 V CB -0.809 30.925 31.823 -0.148 0.000 0.670 123 V HN 0.490 nan 8.190 nan 0.000 0.461 124 F N -0.293 119.635 119.950 -0.037 0.000 2.234 124 F HA -0.108 4.390 4.527 -0.048 0.000 0.299 124 F C 2.631 178.410 175.800 -0.035 0.000 1.087 124 F CA 0.625 58.588 58.000 -0.062 0.000 1.340 124 F CB 0.051 39.012 39.000 -0.066 0.000 1.031 124 F HN 0.175 nan 8.300 nan 0.000 0.500 125 E N 0.507 120.818 120.200 0.185 0.000 2.046 125 E HA -0.216 4.105 4.350 -0.048 0.000 0.190 125 E C 1.882 178.531 176.600 0.081 0.000 0.982 125 E CA 0.868 57.333 56.400 0.108 0.000 0.800 125 E CB -0.539 29.216 29.700 0.093 0.000 0.756 125 E HN 0.473 nan 8.360 nan 0.000 0.449 126 E N 0.704 120.957 120.200 0.088 0.000 2.086 126 E HA -0.204 4.118 4.350 -0.048 0.000 0.200 126 E C 2.180 178.796 176.600 0.026 0.000 1.012 126 E CA 1.310 57.749 56.400 0.066 0.000 0.812 126 E CB -0.159 29.594 29.700 0.087 0.000 0.743 126 E HN 0.191 nan 8.360 nan 0.000 0.453 127 I N 0.634 121.221 120.570 0.028 0.000 2.142 127 I HA -0.309 3.832 4.170 -0.048 0.000 0.240 127 I C 2.409 178.526 176.117 0.001 0.000 1.078 127 I CA 1.510 62.812 61.300 0.003 0.000 1.343 127 I CB -0.309 37.707 38.000 0.026 0.000 1.046 127 I HN 0.107 nan 8.210 nan 0.000 0.405 128 K N 0.262 120.670 120.400 0.012 0.000 2.097 128 K HA -0.193 4.098 4.320 -0.048 0.000 0.206 128 K C 2.168 178.770 176.600 0.003 0.000 1.049 128 K CA 1.306 57.591 56.287 -0.002 0.000 0.933 128 K CB -0.250 32.248 32.500 -0.002 0.000 0.717 128 K HN 0.336 nan 8.250 nan 0.000 0.442 129 M N 1.248 120.856 119.600 0.013 0.000 2.086 129 M HA -0.134 4.318 4.480 -0.048 0.000 0.261 129 M C 1.887 178.189 176.300 0.003 0.000 1.067 129 M CA 1.668 56.975 55.300 0.011 0.000 1.116 129 M CB -0.085 32.527 32.600 0.020 0.000 1.348 129 M HN -0.041 nan 8.290 nan 0.000 0.407 130 V N 0.723 120.637 119.914 0.000 0.000 2.594 130 V HA -0.246 3.845 4.120 -0.048 0.000 0.253 130 V C 2.109 178.199 176.094 -0.005 0.000 1.069 130 V CA 1.865 64.162 62.300 -0.005 0.000 1.082 130 V CB -0.967 30.850 31.823 -0.011 0.000 0.680 130 V HN 0.500 nan 8.190 nan 0.000 0.469 131 D N 0.013 120.409 120.400 -0.006 0.000 2.149 131 D HA -0.127 4.484 4.640 -0.048 0.000 0.201 131 D C 1.300 177.596 176.300 -0.006 0.000 0.972 131 D CA 0.947 54.943 54.000 -0.007 0.000 0.835 131 D CB 0.047 40.840 40.800 -0.012 0.000 0.966 131 D HN 0.372 nan 8.370 nan 0.000 0.476 132 D N -0.193 120.204 120.400 -0.005 0.000 2.338 132 D HA 0.005 4.616 4.640 -0.048 0.000 0.239 132 D C -0.206 176.087 176.300 -0.012 0.000 1.095 132 D CA 0.449 54.447 54.000 -0.003 0.000 0.888 132 D CB 0.268 41.069 40.800 0.001 0.000 0.899 132 D HN 0.001 nan 8.370 nan 0.000 0.525 133 T N 1.844 116.384 114.554 -0.022 0.000 3.332 133 T HA 0.138 4.460 4.350 -0.048 0.000 0.385 133 T C -1.644 173.006 174.700 -0.082 0.000 1.695 133 T CA -1.367 60.707 62.100 -0.043 0.000 1.397 133 T CB 1.956 70.806 68.868 -0.030 0.000 1.100 133 T HN -0.005 nan 8.240 nan 0.000 0.669 134 P HA -0.218 nan 4.420 nan 0.000 0.216 134 P C 1.091 178.191 177.300 -0.333 0.000 1.154 134 P CA 1.588 64.542 63.100 -0.242 0.000 0.865 134 P CB 0.152 31.660 31.700 -0.320 0.000 0.789 135 D N -1.234 118.912 120.400 -0.424 0.000 2.378 135 D HA -0.152 4.460 4.640 -0.048 0.000 0.222 135 D C 1.432 177.725 176.300 -0.012 0.000 0.980 135 D CA 0.882 54.778 54.000 -0.173 0.000 0.907 135 D CB -0.632 40.130 40.800 -0.064 0.000 0.899 135 D HN 0.171 nan 8.370 nan 0.000 0.527 136 D N -0.787 119.618 120.400 0.009 0.000 2.716 136 D HA 0.009 4.620 4.640 -0.048 0.000 0.273 136 D C 1.594 177.971 176.300 0.129 0.000 1.024 136 D CA -0.133 53.906 54.000 0.065 0.000 0.944 136 D CB -0.166 40.626 40.800 -0.014 0.000 1.186 136 D HN 0.109 nan 8.370 nan 0.000 0.485 137 I N 0.595 121.207 120.570 0.069 0.000 2.454 137 I HA -0.103 4.038 4.170 -0.048 0.000 0.254 137 I C 2.075 178.258 176.117 0.110 0.000 1.156 137 I CA 0.728 62.072 61.300 0.073 0.000 1.433 137 I CB -0.287 37.733 38.000 0.032 0.000 1.082 137 I HN 0.045 nan 8.210 nan 0.000 0.432 138 V N 0.862 120.851 119.914 0.124 0.000 2.469 138 V HA -0.325 3.766 4.120 -0.048 0.000 0.251 138 V C 2.487 178.642 176.094 0.101 0.000 1.064 138 V CA 2.228 64.597 62.300 0.114 0.000 1.066 138 V CB -0.816 31.105 31.823 0.164 0.000 0.667 138 V HN 0.545 nan 8.190 nan 0.000 0.461 139 H N -0.530 118.628 119.070 0.147 0.000 2.395 139 H HA -0.089 4.439 4.556 -0.048 0.000 0.299 139 H C 2.118 177.542 175.328 0.160 0.000 1.070 139 H CA 1.670 57.834 56.048 0.192 0.000 1.356 139 H CB -0.004 29.887 29.762 0.215 0.000 1.401 139 H HN 0.547 nan 8.280 nan 0.000 0.524 140 D N 0.921 121.464 120.400 0.239 0.000 2.117 140 D HA -0.097 4.514 4.640 -0.048 0.000 0.198 140 D C 2.440 178.814 176.300 0.123 0.000 0.982 140 D CA 0.393 54.492 54.000 0.164 0.000 0.828 140 D CB -0.223 40.645 40.800 0.113 0.000 0.967 140 D HN 0.291 nan 8.370 nan 0.000 0.464 141 L N 0.480 121.758 121.223 0.092 0.000 2.079 141 L HA -0.180 4.131 4.340 -0.048 0.000 0.210 141 L C 2.474 179.365 176.870 0.036 0.000 1.081 141 L CA 0.386 55.258 54.840 0.054 0.000 0.752 141 L CB -0.362 41.719 42.059 0.036 0.000 0.896 141 L HN 0.062 nan 8.230 nan 0.000 0.433 142 L N -0.534 120.716 121.223 0.046 0.000 2.079 142 L HA -0.200 4.112 4.340 -0.048 0.000 0.210 142 L C 2.522 179.388 176.870 -0.008 0.000 1.081 142 L CA 1.754 56.595 54.840 0.002 0.000 0.752 142 L CB -0.478 41.595 42.059 0.024 0.000 0.896 142 L HN 0.098 nan 8.230 nan 0.000 0.433 143 S N -1.725 114.028 115.700 0.088 0.000 2.428 143 S HA -0.131 4.310 4.470 -0.048 0.000 0.230 143 S C 2.080 176.745 174.600 0.108 0.000 1.014 143 S CA 1.148 59.435 58.200 0.145 0.000 0.957 143 S CB -0.204 63.138 63.200 0.237 0.000 0.784 143 S HN 0.595 nan 8.310 nan 0.000 0.499 144 S N 1.355 117.096 115.700 0.070 0.000 2.371 144 S HA 0.082 4.523 4.470 -0.048 0.000 0.224 144 S C 2.025 176.617 174.600 -0.012 0.000 1.029 144 S CA 0.922 59.158 58.200 0.061 0.000 0.978 144 S CB -0.312 62.923 63.200 0.059 0.000 0.833 144 S HN 0.528 nan 8.310 nan 0.000 0.466 145 A N 0.218 122.995 122.820 -0.072 0.000 2.014 145 A HA 0.019 4.310 4.320 -0.048 0.000 0.218 145 A C 2.253 179.675 177.584 -0.269 0.000 1.163 145 A CA 1.896 53.852 52.037 -0.136 0.000 0.652 145 A CB -1.093 17.827 19.000 -0.133 0.000 0.808 145 A HN 0.550 nan 8.150 nan 0.000 0.449 146 T N -1.624 112.690 114.554 -0.401 0.000 2.851 146 T HA -0.025 4.296 4.350 -0.048 0.000 0.262 146 T C 1.073 175.316 174.700 -0.761 0.000 1.043 146 T CA 1.415 63.022 62.100 -0.821 0.000 1.140 146 T CB -0.283 67.906 68.868 -1.131 0.000 0.872 146 T HN 0.587 nan 8.240 nan 0.000 0.446 147 Y N 0.398 120.600 120.300 -0.164 0.000 2.481 147 Y HA 0.435 4.957 4.550 -0.048 0.000 0.247 147 Y C 1.838 177.719 175.900 -0.033 0.000 1.151 147 Y CA -0.531 57.510 58.100 -0.098 0.000 1.238 147 Y CB -0.313 38.092 38.460 -0.092 0.000 1.179 147 Y HN 0.308 nan 8.280 nan 0.000 0.524 148 G N 1.172 110.015 108.800 0.071 0.000 2.665 148 G HA2 -0.395 3.536 3.960 -0.048 0.000 0.326 148 G HA3 -0.395 3.536 3.960 -0.048 0.000 0.326 148 G C 1.332 176.302 174.900 0.117 0.000 1.231 148 G CA 0.876 46.018 45.100 0.071 0.000 0.992 148 G HN 0.219 nan 8.290 nan 0.000 0.549 149 K N 1.603 122.070 120.400 0.112 0.000 2.444 149 K HA 0.079 4.370 4.320 -0.048 0.000 0.193 149 K C 1.119 177.747 176.600 0.047 0.000 1.024 149 K CA 0.055 56.418 56.287 0.126 0.000 1.077 149 K CB -0.211 32.350 32.500 0.101 0.000 0.833 149 K HN 0.660 nan 8.250 nan 0.000 0.517 150 H N 0.899 119.927 119.070 -0.070 0.000 2.757 150 H HA -0.004 4.523 4.556 -0.048 0.000 0.370 150 H C 1.059 176.042 175.328 -0.575 0.000 1.172 150 H CA 0.786 56.699 56.048 -0.227 0.000 1.426 150 H CB 1.208 30.862 29.762 -0.180 0.000 1.438 150 H HN 0.052 nan 8.280 nan 0.000 0.612 151 S N 3.220 118.434 115.700 -0.811 0.000 2.469 151 S HA -0.093 4.349 4.470 -0.048 0.000 0.238 151 S C 2.220 176.487 174.600 -0.555 0.000 0.998 151 S CA 0.539 58.080 58.200 -1.098 0.000 0.957 151 S CB -0.146 62.672 63.200 -0.637 0.000 0.764 151 S HN 0.627 nan 8.310 nan 0.000 0.514 152 L N 0.942 122.027 121.223 -0.229 0.000 2.376 152 L HA 0.118 4.429 4.340 -0.048 0.000 0.219 152 L C 2.456 179.237 176.870 -0.149 0.000 1.133 152 L CA 0.822 55.410 54.840 -0.421 0.000 0.816 152 L CB -0.569 40.873 42.059 -1.029 0.000 0.933 152 L HN 0.550 nan 8.230 nan 0.000 0.449 153 G N -1.742 107.035 108.800 -0.039 0.000 3.042 153 G HA2 -0.006 3.925 3.960 -0.048 0.000 0.212 153 G HA3 -0.006 3.925 3.960 -0.048 0.000 0.212 153 G C 0.375 175.403 174.900 0.213 0.000 1.166 153 G CA -0.329 44.858 45.100 0.144 0.000 0.767 153 G HN 0.210 nan 8.290 nan 0.000 0.546 154 Y N 1.486 121.806 120.300 0.034 0.000 2.309 154 Y HA 0.234 4.756 4.550 -0.048 0.000 0.327 154 Y C -1.606 174.301 175.900 0.012 0.000 1.172 154 Y CA -2.433 55.676 58.100 0.016 0.000 1.280 154 Y CB 1.246 39.709 38.460 0.005 0.000 1.234 154 Y HN 0.028 nan 8.280 nan 0.000 0.512 155 P HA 0.109 nan 4.420 nan 0.000 0.281 155 P C 0.549 177.878 177.300 0.050 0.000 1.252 155 P CA 0.031 63.176 63.100 0.075 0.000 0.778 155 P CB 1.257 32.972 31.700 0.025 0.000 0.895 156 I N 2.336 122.922 120.570 0.026 0.000 2.264 156 I HA -0.258 3.884 4.170 -0.048 0.000 0.248 156 I C 2.057 178.126 176.117 -0.080 0.000 1.111 156 I CA 1.504 62.806 61.300 0.002 0.000 1.382 156 I CB -0.390 37.610 38.000 -0.000 0.000 1.060 156 I HN 0.346 nan 8.210 nan 0.000 0.418 157 L N 0.299 121.407 121.223 -0.193 0.000 2.465 157 L HA 0.086 4.397 4.340 -0.048 0.000 0.224 157 L C 1.345 178.132 176.870 -0.139 0.000 1.145 157 L CA 0.505 55.144 54.840 -0.334 0.000 0.834 157 L CB -0.962 40.902 42.059 -0.325 0.000 0.944 157 L HN 0.516 nan 8.230 nan 0.000 0.451 158 G N 0.334 109.087 108.800 -0.078 0.000 2.584 158 G HA2 -0.234 3.697 3.960 -0.048 0.000 0.229 158 G HA3 -0.234 3.697 3.960 -0.048 0.000 0.229 158 G C -0.107 174.727 174.900 -0.111 0.000 1.320 158 G CA -0.260 44.788 45.100 -0.088 0.000 0.891 158 G HN 0.313 nan 8.290 nan 0.000 0.573 159 T N -3.460 111.003 114.554 -0.152 0.000 2.907 159 T HA 0.673 4.994 4.350 -0.048 0.000 0.290 159 T C 1.288 175.922 174.700 -0.109 0.000 1.066 159 T CA 0.341 62.363 62.100 -0.130 0.000 1.012 159 T CB 1.711 70.488 68.868 -0.151 0.000 1.184 159 T HN 1.325 nan 8.240 nan 0.000 0.522 160 V N 0.958 120.801 119.914 -0.118 0.000 2.490 160 V HA -0.107 3.984 4.120 -0.048 0.000 0.250 160 V C 2.558 178.579 176.094 -0.123 0.000 1.061 160 V CA 1.986 64.189 62.300 -0.162 0.000 1.064 160 V CB -1.109 30.436 31.823 -0.464 0.000 0.670 160 V HN 0.876 nan 8.190 nan 0.000 0.461 161 E N 0.836 120.937 120.200 -0.164 0.000 2.001 161 E HA -0.187 4.134 4.350 -0.048 0.000 0.195 161 E C 2.464 178.927 176.600 -0.228 0.000 1.002 161 E CA 2.166 58.470 56.400 -0.161 0.000 0.819 161 E CB -0.947 28.667 29.700 -0.142 0.000 0.769 161 E HN 0.775 nan 8.360 nan 0.000 0.454 162 T N 0.102 114.474 114.554 -0.302 0.000 2.624 162 T HA -0.269 4.053 4.350 -0.048 0.000 0.268 162 T C 1.944 176.042 174.700 -1.005 0.000 1.041 162 T CA 1.590 63.391 62.100 -0.498 0.000 1.159 162 T CB -0.761 67.836 68.868 -0.452 0.000 0.863 162 T HN 0.017 nan 8.240 nan 0.000 0.434 163 L N 2.046 122.675 121.223 -0.991 0.000 2.089 163 L HA -0.103 4.208 4.340 -0.048 0.000 0.213 163 L C 2.583 179.057 176.870 -0.660 0.000 1.079 163 L CA 1.992 56.141 54.840 -1.153 0.000 0.758 163 L CB -0.889 40.787 42.059 -0.639 0.000 0.891 163 L HN 0.432 nan 8.230 nan 0.000 0.433 164 N N -1.729 116.809 118.700 -0.270 0.000 2.381 164 N HA -0.149 4.562 4.740 -0.048 0.000 0.182 164 N C 1.779 177.227 175.510 -0.103 0.000 1.025 164 N CA 0.914 53.907 53.050 -0.096 0.000 0.888 164 N CB 0.056 38.538 38.487 -0.008 0.000 0.965 164 N HN 0.412 nan 8.380 nan 0.000 0.438 165 S N -0.228 115.374 115.700 -0.163 0.000 2.478 165 S HA 0.050 4.492 4.470 -0.048 0.000 0.222 165 S C 0.537 175.222 174.600 0.141 0.000 1.008 165 S CA -0.304 57.883 58.200 -0.021 0.000 0.928 165 S CB -0.334 62.854 63.200 -0.020 0.000 0.781 165 S HN 0.121 nan 8.310 nan 0.000 0.518 166 F N 3.777 123.675 119.950 -0.087 0.000 2.607 166 F HA 0.239 4.738 4.527 -0.048 0.000 0.374 166 F C 0.833 176.639 175.800 0.010 0.000 1.104 166 F CA -0.214 57.752 58.000 -0.058 0.000 1.296 166 F CB 0.286 39.181 39.000 -0.175 0.000 1.085 166 F HN 0.460 nan 8.300 nan 0.000 0.584 167 N N -0.158 118.664 118.700 0.202 0.000 2.927 167 N HA 0.074 4.785 4.740 -0.048 0.000 0.248 167 N C -0.032 175.494 175.510 0.028 0.000 1.443 167 N CA -0.898 52.221 53.050 0.115 0.000 0.870 167 N CB 0.628 39.167 38.487 0.087 0.000 1.444 167 N HN 0.532 nan 8.380 nan 0.000 0.519 168 E N -0.395 119.818 120.200 0.021 0.000 2.187 168 E HA -0.205 4.116 4.350 -0.048 0.000 0.199 168 E C 1.434 178.057 176.600 0.038 0.000 1.004 168 E CA 1.996 58.412 56.400 0.027 0.000 0.813 168 E CB -0.676 29.079 29.700 0.093 0.000 0.736 168 E HN 0.699 nan 8.360 nan 0.000 0.468 169 G N 0.778 109.600 108.800 0.037 0.000 2.414 169 G HA2 -0.263 3.668 3.960 -0.048 0.000 0.215 169 G HA3 -0.263 3.668 3.960 -0.048 0.000 0.215 169 G C 1.560 176.495 174.900 0.057 0.000 1.188 169 G CA 0.997 46.122 45.100 0.042 0.000 0.783 169 G HN 0.201 nan 8.290 nan 0.000 0.537 170 M N 0.022 119.646 119.600 0.040 0.000 2.108 170 M HA 0.016 4.467 4.480 -0.048 0.000 0.261 170 M C 2.634 178.918 176.300 -0.025 0.000 1.066 170 M CA 1.052 56.377 55.300 0.041 0.000 1.107 170 M CB -0.493 32.101 32.600 -0.010 0.000 1.356 170 M HN 0.149 nan 8.290 nan 0.000 0.406 171 L N -0.396 120.740 121.223 -0.145 0.000 1.970 171 L HA -0.253 4.058 4.340 -0.048 0.000 0.212 171 L C 2.688 179.519 176.870 -0.065 0.000 1.071 171 L CA 1.627 56.315 54.840 -0.254 0.000 0.751 171 L CB -0.670 41.064 42.059 -0.540 0.000 0.889 171 L HN 0.289 nan 8.230 nan 0.000 0.432 172 R N -1.435 119.089 120.500 0.040 0.000 2.092 172 R HA -0.174 4.137 4.340 -0.048 0.000 0.231 172 R C 2.312 178.667 176.300 0.091 0.000 1.119 172 R CA 1.186 57.333 56.100 0.079 0.000 0.970 172 R CB -0.608 29.743 30.300 0.085 0.000 0.864 172 R HN 0.510 nan 8.270 nan 0.000 0.440 173 H N -0.494 118.581 119.070 0.009 0.000 2.387 173 H HA -0.209 4.318 4.556 -0.047 0.000 0.299 173 H C 1.742 177.069 175.328 -0.003 0.000 1.099 173 H CA 1.695 57.743 56.048 -0.001 0.000 1.315 173 H CB 0.093 29.863 29.762 0.014 0.000 1.380 173 H HN 0.240 nan 8.280 nan 0.000 0.513 174 Y N 0.520 120.719 120.300 -0.168 0.000 2.206 174 Y HA -0.145 4.376 4.550 -0.048 0.000 0.292 174 Y C 2.864 178.725 175.900 -0.065 0.000 1.123 174 Y CA 1.501 59.504 58.100 -0.162 0.000 1.142 174 Y CB -0.274 38.136 38.460 -0.083 0.000 1.006 174 Y HN 0.113 nan 8.280 nan 0.000 0.518 175 M N -0.045 119.619 119.600 0.106 0.000 2.149 175 M HA -0.257 4.194 4.480 -0.048 0.000 0.261 175 M C 1.355 177.653 176.300 -0.003 0.000 1.064 175 M CA 2.150 57.446 55.300 -0.007 0.000 1.102 175 M CB -0.191 32.297 32.600 -0.186 0.000 1.369 175 M HN 0.245 nan 8.290 nan 0.000 0.408 176 D N -0.144 120.220 120.400 -0.060 0.000 2.117 176 D HA -0.131 4.480 4.640 -0.048 0.000 0.198 176 D C 2.058 178.259 176.300 -0.165 0.000 0.982 176 D CA 1.213 55.175 54.000 -0.063 0.000 0.828 176 D CB -0.234 40.549 40.800 -0.028 0.000 0.967 176 D HN 0.471 nan 8.370 nan 0.000 0.464 177 R N -0.571 119.683 120.500 -0.409 0.000 2.062 177 R HA -0.003 4.308 4.340 -0.048 0.000 0.229 177 R C 2.265 178.065 176.300 -0.833 0.000 1.128 177 R CA 0.857 56.508 56.100 -0.750 0.000 0.960 177 R CB -0.249 29.192 30.300 -1.432 0.000 0.855 177 R HN 0.230 nan 8.270 nan 0.000 0.432 178 F N -1.619 118.006 119.950 -0.541 0.000 2.530 178 F HA 0.076 4.574 4.527 -0.049 0.000 0.292 178 F C 0.662 176.230 175.800 -0.387 0.000 1.109 178 F CA -0.042 57.516 58.000 -0.737 0.000 1.450 178 F CB 0.152 38.601 39.000 -0.918 0.000 1.114 178 F HN -0.095 nan 8.300 nan 0.000 0.560 179 Y N 2.132 122.398 120.300 -0.057 0.000 2.971 179 Y HA 0.201 4.723 4.550 -0.046 0.000 0.384 179 Y C 0.716 176.717 175.900 0.167 0.000 1.166 179 Y CA -0.887 57.279 58.100 0.109 0.000 1.973 179 Y CB -1.270 37.235 38.460 0.075 0.000 2.082 179 Y HN -0.080 nan 8.280 nan 0.000 0.420 180 T N -4.915 109.782 114.554 0.238 0.000 2.888 180 T HA 0.511 4.832 4.350 -0.048 0.000 0.288 180 T C 1.528 176.405 174.700 0.295 0.000 1.063 180 T CA -0.467 61.795 62.100 0.270 0.000 1.010 180 T CB 1.203 70.193 68.868 0.203 0.000 1.214 180 T HN 0.278 nan 8.240 nan 0.000 0.533 181 G N 0.861 109.805 108.800 0.240 0.000 2.759 181 G HA2 -0.337 3.594 3.960 -0.048 0.000 0.224 181 G HA3 -0.337 3.594 3.960 -0.048 0.000 0.224 181 G C 0.971 175.951 174.900 0.133 0.000 1.173 181 G CA 1.603 46.811 45.100 0.181 0.000 0.770 181 G HN 0.822 nan 8.290 nan 0.000 0.626 182 D N -0.727 119.747 120.400 0.124 0.000 2.264 182 D HA -0.010 4.601 4.640 -0.048 0.000 0.208 182 D C 1.847 178.051 176.300 -0.160 0.000 0.966 182 D CA 0.706 54.677 54.000 -0.049 0.000 0.864 182 D CB -0.120 40.583 40.800 -0.161 0.000 0.933 182 D HN 0.560 nan 8.370 nan 0.000 0.499 183 Y N -0.318 119.999 120.300 0.028 0.000 2.481 183 Y HA 0.157 4.679 4.550 -0.046 0.000 0.258 183 Y C 0.824 176.702 175.900 -0.037 0.000 1.103 183 Y CA -0.154 57.938 58.100 -0.013 0.000 1.287 183 Y CB 0.528 38.966 38.460 -0.037 0.000 1.108 183 Y HN -0.291 nan 8.280 nan 0.000 0.529 184 V N 1.595 121.576 119.914 0.112 0.000 2.432 184 V HA 0.328 4.419 4.120 -0.048 0.000 0.275 184 V C -0.201 175.860 176.094 -0.055 0.000 1.043 184 V CA -0.783 61.514 62.300 -0.004 0.000 0.925 184 V CB 1.403 33.203 31.823 -0.038 0.000 0.985 184 V HN -0.191 nan 8.190 nan 0.000 0.466 185 V N 6.078 125.953 119.914 -0.065 0.000 2.577 185 V HA 0.478 4.570 4.120 -0.048 0.000 0.303 185 V C -0.563 175.487 176.094 -0.073 0.000 1.042 185 V CA -0.512 61.751 62.300 -0.062 0.000 0.872 185 V CB 2.037 33.843 31.823 -0.029 0.000 0.998 185 V HN 0.611 nan 8.190 nan 0.000 0.423 186 I N 3.657 124.137 120.570 -0.151 0.000 2.321 186 I HA 0.451 4.592 4.170 -0.048 0.000 0.291 186 I C 0.311 176.418 176.117 -0.017 0.000 0.998 186 I CA 0.045 61.252 61.300 -0.155 0.000 1.227 186 I CB 1.477 39.285 38.000 -0.320 0.000 1.368 186 I HN 0.582 nan 8.210 nan 0.000 0.466 187 S N 6.111 121.873 115.700 0.104 0.000 2.449 187 S HA 0.746 5.187 4.470 -0.048 0.000 0.310 187 S C -0.738 173.922 174.600 0.100 0.000 1.096 187 S CA -0.398 57.855 58.200 0.088 0.000 1.095 187 S CB 0.997 64.262 63.200 0.107 0.000 1.007 187 S HN 0.322 nan 8.310 nan 0.000 0.474 188 V N 3.528 123.473 119.914 0.052 0.000 2.638 188 V HA 0.911 5.002 4.120 -0.048 0.000 0.306 188 V C -0.043 176.069 176.094 0.030 0.000 1.052 188 V CA -0.646 61.686 62.300 0.054 0.000 0.885 188 V CB 1.243 33.092 31.823 0.043 0.000 0.999 188 V HN 1.057 nan 8.190 nan 0.000 0.424 189 A N 2.820 125.661 122.820 0.034 0.000 2.475 189 A HA 1.064 5.355 4.320 -0.048 0.000 0.301 189 A C 0.224 177.813 177.584 0.009 0.000 1.059 189 A CA 0.069 52.115 52.037 0.014 0.000 0.710 189 A CB 1.947 20.955 19.000 0.014 0.000 1.288 189 A HN 2.176 nan 8.150 nan 0.000 0.408 190 G N 0.797 109.592 108.800 -0.007 0.000 2.301 190 G HA2 0.024 3.956 3.960 -0.048 0.000 0.194 190 G HA3 0.024 3.956 3.960 -0.048 0.000 0.194 190 G C -0.384 174.491 174.900 -0.042 0.000 1.266 190 G CA -0.022 45.070 45.100 -0.014 0.000 1.210 190 G HN 1.480 nan 8.290 nan 0.000 0.524 191 N N 0.819 119.479 118.700 -0.066 0.000 3.188 191 N HA 0.468 5.179 4.740 -0.048 0.000 0.279 191 N C -0.076 175.231 175.510 -0.339 0.000 1.213 191 N CA 0.029 52.998 53.050 -0.135 0.000 1.138 191 N CB 0.334 38.776 38.487 -0.075 0.000 1.417 191 N HN 0.575 nan 8.380 nan 0.000 0.526 192 V N 3.040 122.794 119.914 -0.267 0.000 2.509 192 V HA 0.257 4.348 4.120 -0.048 0.000 0.284 192 V C 0.033 175.945 176.094 -0.303 0.000 1.047 192 V CA -0.604 61.525 62.300 -0.286 0.000 0.952 192 V CB 0.968 32.735 31.823 -0.093 0.000 0.988 192 V HN 0.506 nan 8.190 nan 0.000 0.469 193 H N 2.415 121.505 119.070 0.033 0.000 2.492 193 H HA 0.323 4.851 4.556 -0.048 0.000 0.345 193 H C 0.375 175.720 175.328 0.029 0.000 1.136 193 H CA -0.917 55.147 56.048 0.027 0.000 1.202 193 H CB 1.548 31.324 29.762 0.024 0.000 1.524 193 H HN 0.645 nan 8.280 nan 0.000 0.506 194 D N 1.654 122.141 120.400 0.144 0.000 2.170 194 D HA -0.206 4.405 4.640 -0.048 0.000 0.193 194 D C 1.531 177.882 176.300 0.085 0.000 1.004 194 D CA 1.704 55.756 54.000 0.087 0.000 0.860 194 D CB 0.291 41.130 40.800 0.064 0.000 0.931 194 D HN 0.660 nan 8.370 nan 0.000 0.448 195 E N -0.256 120.002 120.200 0.097 0.000 2.055 195 E HA -0.256 4.065 4.350 -0.048 0.000 0.209 195 E C 2.073 178.722 176.600 0.082 0.000 1.036 195 E CA 0.993 57.440 56.400 0.079 0.000 0.849 195 E CB -0.314 29.434 29.700 0.081 0.000 0.767 195 E HN 0.187 nan 8.360 nan 0.000 0.461 196 L N 1.313 122.597 121.223 0.102 0.000 2.043 196 L HA -0.218 4.094 4.340 -0.048 0.000 0.212 196 L C 2.161 179.083 176.870 0.087 0.000 1.075 196 L CA 1.651 56.547 54.840 0.094 0.000 0.752 196 L CB -0.355 41.759 42.059 0.091 0.000 0.891 196 L HN 0.189 nan 8.230 nan 0.000 0.432 197 I N -0.771 119.844 120.570 0.076 0.000 2.226 197 I HA -0.278 3.863 4.170 -0.048 0.000 0.245 197 I C 2.048 178.210 176.117 0.075 0.000 1.100 197 I CA 1.486 62.828 61.300 0.070 0.000 1.374 197 I CB -0.809 37.223 38.000 0.054 0.000 1.057 197 I HN 0.283 nan 8.210 nan 0.000 0.413 198 D N 1.095 121.535 120.400 0.067 0.000 2.178 198 D HA -0.176 4.435 4.640 -0.048 0.000 0.202 198 D C 2.103 178.443 176.300 0.066 0.000 0.974 198 D CA 1.056 55.092 54.000 0.060 0.000 0.841 198 D CB -0.131 40.697 40.800 0.047 0.000 0.953 198 D HN 0.337 nan 8.370 nan 0.000 0.478 199 K N 0.849 121.292 120.400 0.071 0.000 2.032 199 K HA -0.128 4.163 4.320 -0.048 0.000 0.209 199 K C 2.271 178.930 176.600 0.098 0.000 1.048 199 K CA 0.842 57.170 56.287 0.069 0.000 0.927 199 K CB -0.107 32.436 32.500 0.071 0.000 0.712 199 K HN 0.076 nan 8.250 nan 0.000 0.441 200 I N 1.399 122.053 120.570 0.140 0.000 2.179 200 I HA -0.309 3.832 4.170 -0.048 0.000 0.242 200 I C 2.677 178.944 176.117 0.251 0.000 1.088 200 I CA 1.345 62.789 61.300 0.240 0.000 1.357 200 I CB -0.404 37.717 38.000 0.202 0.000 1.051 200 I HN 0.284 nan 8.210 nan 0.000 0.409 201 K N 1.332 121.825 120.400 0.156 0.000 2.001 201 K HA -0.312 3.980 4.320 -0.048 0.000 0.214 201 K C 2.121 178.791 176.600 0.117 0.000 1.050 201 K CA 2.438 58.804 56.287 0.131 0.000 0.934 201 K CB -0.211 32.340 32.500 0.084 0.000 0.718 201 K HN 0.175 nan 8.250 nan 0.000 0.443 202 E N 0.408 120.652 120.200 0.074 0.000 2.070 202 E HA -0.170 4.152 4.350 -0.048 0.000 0.197 202 E C 1.720 178.317 176.600 -0.004 0.000 1.004 202 E CA 2.661 59.080 56.400 0.031 0.000 0.805 202 E CB -0.590 29.119 29.700 0.015 0.000 0.744 202 E HN 0.412 nan 8.360 nan 0.000 0.451 203 T N -0.366 114.179 114.554 -0.014 0.000 2.737 203 T HA -0.083 4.238 4.350 -0.048 0.000 0.265 203 T C 1.089 175.664 174.700 -0.208 0.000 1.038 203 T CA 1.350 63.357 62.100 -0.155 0.000 1.144 203 T CB -0.460 68.289 68.868 -0.198 0.000 0.866 203 T HN 0.146 nan 8.240 nan 0.000 0.434 204 F N 1.802 121.841 119.950 0.148 0.000 2.754 204 F HA 0.197 4.696 4.527 -0.046 0.000 0.303 204 F C 2.187 178.098 175.800 0.184 0.000 1.196 204 F CA -0.201 57.943 58.000 0.239 0.000 1.416 204 F CB -0.498 38.569 39.000 0.112 0.000 1.092 204 F HN 0.068 nan 8.300 nan 0.000 0.541 205 S N -0.970 114.836 115.700 0.177 0.000 2.446 205 S HA -0.157 4.284 4.470 -0.048 0.000 0.225 205 S C 2.011 176.674 174.600 0.104 0.000 1.016 205 S CA 0.290 58.566 58.200 0.126 0.000 0.943 205 S CB -0.177 63.057 63.200 0.057 0.000 0.786 205 S HN 0.471 nan 8.310 nan 0.000 0.508 206 Q N 1.391 121.188 119.800 -0.004 0.000 2.368 206 Q HA -0.064 4.247 4.340 -0.048 0.000 0.210 206 Q C -0.137 175.983 176.000 0.200 0.000 0.982 206 Q CA 0.517 56.258 55.803 -0.104 0.000 0.884 206 Q CB -0.128 28.204 28.738 -0.677 0.000 0.933 206 Q HN 0.263 nan 8.270 nan 0.000 0.460 207 V N 3.004 123.194 119.914 0.460 0.000 2.493 207 V HA -0.068 4.023 4.120 -0.048 0.000 0.292 207 V C 0.258 176.539 176.094 0.311 0.000 1.016 207 V CA 0.617 63.242 62.300 0.541 0.000 1.097 207 V CB 0.514 32.655 31.823 0.530 0.000 0.947 207 V HN 0.207 nan 8.190 nan 0.000 0.479 208 K N 6.448 127.012 120.400 0.273 0.000 2.382 208 K HA 0.217 4.508 4.320 -0.048 0.000 0.275 208 K C -2.360 174.342 176.600 0.170 0.000 1.009 208 K CA -1.192 55.204 56.287 0.180 0.000 0.970 208 K CB 0.299 32.888 32.500 0.148 0.000 0.934 208 K HN 0.427 nan 8.250 nan 0.000 0.479 209 P HA -0.032 nan 4.420 nan 0.000 0.267 209 P C -0.849 176.529 177.300 0.130 0.000 1.200 209 P CA 0.027 63.200 63.100 0.122 0.000 0.772 209 P CB 0.494 32.249 31.700 0.092 0.000 0.855 210 T N 1.732 116.373 114.554 0.144 0.000 2.779 210 T HA 0.199 4.520 4.350 -0.048 0.000 0.296 210 T C 1.300 176.081 174.700 0.134 0.000 0.938 210 T CA 0.312 62.516 62.100 0.173 0.000 1.119 210 T CB -0.060 68.950 68.868 0.235 0.000 0.891 210 T HN 0.517 nan 8.240 nan 0.000 0.526 211 T N 0.015 114.647 114.554 0.131 0.000 2.978 211 T HA 0.122 4.444 4.350 -0.048 0.000 0.248 211 T C 0.444 175.214 174.700 0.117 0.000 1.018 211 T CA -0.353 61.809 62.100 0.104 0.000 1.026 211 T CB -0.316 68.605 68.868 0.088 0.000 1.032 211 T HN 0.524 nan 8.240 nan 0.000 0.485 212 Y N 3.510 123.812 120.300 0.004 0.000 2.402 212 Y HA 0.494 5.015 4.550 -0.048 0.000 0.333 212 Y C -0.025 175.907 175.900 0.052 0.000 1.076 212 Y CA -1.425 56.661 58.100 -0.023 0.000 1.299 212 Y CB 0.374 38.734 38.460 -0.166 0.000 1.197 212 Y HN 0.117 nan 8.280 nan 0.000 0.517 213 N N 5.912 124.252 118.700 -0.601 0.000 2.462 213 N HA 0.072 4.784 4.740 -0.048 0.000 0.242 213 N C -1.713 173.364 175.510 -0.722 0.000 1.010 213 N CA -0.416 52.378 53.050 -0.427 0.000 0.939 213 N CB 0.031 38.374 38.487 -0.241 0.000 1.127 213 N HN 0.594 nan 8.380 nan 0.000 0.509 214 Y N 3.141 123.235 120.300 -0.344 0.000 2.359 214 Y HA 0.282 4.803 4.550 -0.048 0.000 0.334 214 Y C -0.596 175.362 175.900 0.097 0.000 1.058 214 Y CA -0.232 57.901 58.100 0.054 0.000 1.244 214 Y CB 0.699 39.553 38.460 0.656 0.000 1.187 214 Y HN 0.435 nan 8.280 nan 0.000 0.510 215 Q N 5.575 124.989 119.800 -0.644 0.000 2.347 215 Q HA 0.429 4.740 4.340 -0.048 0.000 0.262 215 Q C -0.403 175.108 176.000 -0.815 0.000 0.980 215 Q CA -0.412 55.073 55.803 -0.530 0.000 0.867 215 Q CB 1.718 30.303 28.738 -0.256 0.000 1.242 215 Q HN 0.997 nan 8.270 nan 0.000 0.453 216 G N 1.805 110.263 108.800 -0.570 0.000 2.416 216 G HA2 0.369 4.300 3.960 -0.048 0.000 0.324 216 G HA3 0.369 4.300 3.960 -0.048 0.000 0.324 216 G C -0.621 174.226 174.900 -0.089 0.000 1.194 216 G CA -0.370 44.544 45.100 -0.310 0.000 0.922 216 G HN 0.508 nan 8.290 nan 0.000 0.467 217 E N 1.220 121.399 120.200 -0.035 0.000 2.319 217 E HA 0.344 4.665 4.350 -0.048 0.000 0.268 217 E C -0.384 176.311 176.600 0.157 0.000 1.050 217 E CA -0.643 55.779 56.400 0.036 0.000 0.878 217 E CB 0.787 30.492 29.700 0.009 0.000 1.066 217 E HN 0.132 nan 8.360 nan 0.000 0.406 218 K N 3.336 123.804 120.400 0.113 0.000 2.174 218 K HA 0.338 4.629 4.320 -0.048 0.000 0.275 218 K C -2.201 174.434 176.600 0.058 0.000 1.015 218 K CA -1.630 54.701 56.287 0.073 0.000 0.933 218 K CB 0.897 33.427 32.500 0.048 0.000 1.025 218 K HN 0.354 nan 8.250 nan 0.000 0.463 219 P HA 0.261 nan 4.420 nan 0.000 0.282 219 P C -1.095 176.244 177.300 0.066 0.000 1.259 219 P CA -0.660 62.301 63.100 -0.230 0.000 0.826 219 P CB 1.066 32.309 31.700 -0.761 0.000 1.064 220 M N 2.629 122.324 119.600 0.159 0.000 2.243 220 M HA 0.412 4.863 4.480 -0.048 0.000 0.324 220 M C -1.444 174.995 176.300 0.232 0.000 1.031 220 M CA -1.105 54.305 55.300 0.183 0.000 0.949 220 M CB 1.179 33.854 32.600 0.125 0.000 1.615 220 M HN 0.209 nan 8.290 nan 0.000 0.430 221 F N 6.090 126.078 119.950 0.065 0.000 2.420 221 F HA 0.593 5.091 4.527 -0.048 0.000 0.352 221 F C -1.600 174.160 175.800 -0.067 0.000 1.108 221 F CA -0.295 57.674 58.000 -0.052 0.000 1.162 221 F CB 0.611 39.587 39.000 -0.040 0.000 1.118 221 F HN 0.466 nan 8.300 nan 0.000 0.510 222 L N 8.208 129.197 121.223 -0.391 0.000 2.408 222 L HA 0.382 4.694 4.340 -0.048 0.000 0.268 222 L C -2.096 174.559 176.870 -0.359 0.000 0.986 222 L CA -1.979 52.742 54.840 -0.198 0.000 0.820 222 L CB 2.647 44.629 42.059 -0.129 0.000 1.303 222 L HN 0.459 nan 8.230 nan 0.000 0.411 223 P HA 0.036 nan 4.420 nan 0.000 0.249 223 P C -0.521 176.694 177.300 -0.142 0.000 1.686 223 P CA 0.140 63.166 63.100 -0.124 0.000 0.873 223 P CB -0.344 31.347 31.700 -0.015 0.000 1.828 224 N N 1.107 119.693 118.700 -0.190 0.000 2.408 224 N HA 0.335 5.046 4.740 -0.048 0.000 0.260 224 N C -0.017 175.415 175.510 -0.131 0.000 1.242 224 N CA -0.512 52.456 53.050 -0.136 0.000 0.959 224 N CB 0.572 38.981 38.487 -0.130 0.000 1.201 224 N HN -0.025 nan 8.380 nan 0.000 0.511 225 R N 0.637 121.081 120.500 -0.092 0.000 2.621 225 R HA 0.557 4.868 4.340 -0.048 0.000 0.292 225 R C -0.986 175.277 176.300 -0.062 0.000 0.969 225 R CA -0.385 55.667 56.100 -0.080 0.000 0.887 225 R CB 1.515 31.776 30.300 -0.065 0.000 1.180 225 R HN 0.448 nan 8.270 nan 0.000 0.450 226 I N 2.362 122.899 120.570 -0.055 0.000 2.498 226 I HA 0.546 4.688 4.170 -0.048 0.000 0.290 226 I C -0.793 175.306 176.117 -0.030 0.000 1.032 226 I CA -1.150 60.128 61.300 -0.037 0.000 1.073 226 I CB 2.149 40.132 38.000 -0.028 0.000 1.251 226 I HN 0.188 nan 8.210 nan 0.000 0.426 227 V N 5.863 125.762 119.914 -0.025 0.000 2.876 227 V HA 0.589 4.681 4.120 -0.048 0.000 0.312 227 V C -0.491 175.595 176.094 -0.014 0.000 1.085 227 V CA -0.791 61.495 62.300 -0.022 0.000 0.945 227 V CB 2.599 34.402 31.823 -0.033 0.000 1.017 227 V HN 0.745 nan 8.190 nan 0.000 0.428 228 R N 2.472 122.969 120.500 -0.006 0.000 2.538 228 R HA 0.482 4.793 4.340 -0.048 0.000 0.292 228 R C -0.898 175.401 176.300 -0.001 0.000 1.008 228 R CA -0.747 55.353 56.100 -0.000 0.000 0.896 228 R CB 1.660 31.968 30.300 0.013 0.000 1.187 228 R HN 0.751 nan 8.270 nan 0.000 0.440 229 K N 4.342 124.736 120.400 -0.009 0.000 2.285 229 K HA 0.190 4.481 4.320 -0.048 0.000 0.286 229 K C -1.172 175.432 176.600 0.006 0.000 1.072 229 K CA -0.173 56.107 56.287 -0.012 0.000 0.913 229 K CB 0.745 33.233 32.500 -0.020 0.000 1.067 229 K HN 0.575 nan 8.250 nan 0.000 0.479 230 K N 3.152 123.565 120.400 0.022 0.000 2.527 230 K HA 0.083 4.374 4.320 -0.048 0.000 0.260 230 K C -1.331 175.311 176.600 0.070 0.000 0.937 230 K CA -0.693 55.620 56.287 0.044 0.000 0.826 230 K CB 1.658 34.193 32.500 0.059 0.000 1.359 230 K HN 0.598 nan 8.250 nan 0.000 0.434 231 E N 3.175 123.416 120.200 0.069 0.000 1.944 231 E HA 0.056 4.378 4.350 -0.048 0.000 0.272 231 E C -1.046 175.625 176.600 0.119 0.000 1.195 231 E CA 0.227 56.680 56.400 0.088 0.000 0.926 231 E CB 0.231 29.965 29.700 0.057 0.000 1.051 231 E HN 0.621 nan 8.360 nan 0.000 0.404 232 T N 0.623 115.291 114.554 0.190 0.000 2.865 232 T HA 0.307 4.628 4.350 -0.048 0.000 0.294 232 T C 0.685 175.433 174.700 0.080 0.000 1.119 232 T CA -0.896 61.316 62.100 0.186 0.000 1.007 232 T CB 1.609 70.651 68.868 0.290 0.000 1.225 232 T HN 0.213 nan 8.240 nan 0.000 0.515 233 E N 0.350 120.523 120.200 -0.044 0.000 2.102 233 E HA 0.084 4.405 4.350 -0.048 0.000 0.190 233 E C 0.538 176.823 176.600 -0.526 0.000 0.971 233 E CA 0.858 57.105 56.400 -0.255 0.000 0.821 233 E CB 0.198 29.830 29.700 -0.112 0.000 0.777 233 E HN 0.658 nan 8.360 nan 0.000 0.460 234 Q N -0.235 119.406 119.800 -0.265 0.000 2.204 234 Q HA 0.606 4.917 4.340 -0.048 0.000 0.254 234 Q C -0.814 175.087 176.000 -0.165 0.000 0.981 234 Q CA -0.664 54.965 55.803 -0.291 0.000 0.897 234 Q CB 1.964 30.514 28.738 -0.313 0.000 1.273 234 Q HN -0.004 nan 8.270 nan 0.000 0.464 235 A N 1.678 124.445 122.820 -0.087 0.000 2.252 235 A HA 0.343 4.634 4.320 -0.048 0.000 0.309 235 A C -0.988 176.436 177.584 -0.266 0.000 1.285 235 A CA -0.586 51.431 52.037 -0.033 0.000 0.900 235 A CB 0.238 19.254 19.000 0.027 0.000 1.157 235 A HN 0.592 nan 8.150 nan 0.000 0.536 236 H N 2.495 121.622 119.070 0.095 0.000 2.604 236 H HA 0.457 4.984 4.556 -0.048 0.000 0.306 236 H C -1.012 174.315 175.328 -0.002 0.000 1.075 236 H CA -0.114 55.997 56.048 0.106 0.000 1.357 236 H CB 1.536 31.446 29.762 0.247 0.000 1.426 236 H HN 0.548 nan 8.280 nan 0.000 0.470 237 L N 3.202 124.357 121.223 -0.112 0.000 2.381 237 L HA 0.445 4.757 4.340 -0.048 0.000 0.268 237 L C -1.135 175.615 176.870 -0.200 0.000 0.997 237 L CA -0.303 54.449 54.840 -0.146 0.000 0.818 237 L CB 1.725 43.675 42.059 -0.182 0.000 1.310 237 L HN 0.647 nan 8.230 nan 0.000 0.416 238 C N 4.277 123.509 119.300 -0.113 0.000 2.698 238 C HA 0.721 5.152 4.460 -0.048 0.000 0.309 238 C C -0.800 174.133 174.990 -0.096 0.000 1.186 238 C CA -0.998 57.952 59.018 -0.113 0.000 1.474 238 C CB 1.555 29.228 27.740 -0.111 0.000 2.020 238 C HN 0.700 nan 8.230 nan 0.000 0.474 239 L N 2.515 123.691 121.223 -0.078 0.000 2.386 239 L HA 0.790 5.102 4.340 -0.048 0.000 0.271 239 L C 0.311 177.145 176.870 -0.060 0.000 0.993 239 L CA -0.222 54.568 54.840 -0.083 0.000 0.819 239 L CB 1.763 43.816 42.059 -0.011 0.000 1.294 239 L HN 0.832 nan 8.230 nan 0.000 0.414 240 G N 1.274 109.992 108.800 -0.136 0.000 2.461 240 G HA2 0.683 4.615 3.960 -0.048 0.000 0.323 240 G HA3 0.683 4.615 3.960 -0.048 0.000 0.323 240 G C -1.794 173.091 174.900 -0.025 0.000 1.229 240 G CA -0.231 44.875 45.100 0.011 0.000 0.941 240 G HN 0.321 nan 8.290 nan 0.000 0.477 241 Y N 1.377 121.751 120.300 0.122 0.000 2.499 241 Y HA 0.493 5.014 4.550 -0.048 0.000 0.347 241 Y C -1.931 173.786 175.900 -0.305 0.000 0.987 241 Y CA -2.331 55.723 58.100 -0.077 0.000 1.044 241 Y CB 2.682 41.088 38.460 -0.090 0.000 1.245 241 Y HN 0.348 nan 8.280 nan 0.000 0.461 242 P HA 0.122 nan 4.420 nan 0.000 0.267 242 P C -0.200 177.005 177.300 -0.159 0.000 1.200 242 P CA 0.390 63.139 63.100 -0.584 0.000 0.772 242 P CB 1.269 32.584 31.700 -0.641 0.000 0.855 243 G N 1.712 110.480 108.800 -0.053 0.000 3.212 243 G HA2 0.683 4.614 3.960 -0.048 0.000 0.188 243 G HA3 0.683 4.614 3.960 -0.048 0.000 0.188 243 G C -1.102 173.797 174.900 -0.003 0.000 1.254 243 G CA -0.829 44.268 45.100 -0.005 0.000 0.957 243 G HN 0.425 nan 8.290 nan 0.000 0.596 244 L N 1.209 122.435 121.223 0.005 0.000 2.341 244 L HA 0.503 4.814 4.340 -0.048 0.000 0.267 244 L C -2.316 174.563 176.870 0.015 0.000 1.009 244 L CA -2.022 52.821 54.840 0.005 0.000 0.819 244 L CB 2.831 44.882 42.059 -0.013 0.000 1.323 244 L HN 0.303 nan 8.230 nan 0.000 0.425 245 P HA 0.171 nan 4.420 nan 0.000 0.288 245 P C 0.943 178.258 177.300 0.025 0.000 1.267 245 P CA -0.514 62.612 63.100 0.045 0.000 0.815 245 P CB 1.574 33.314 31.700 0.067 0.000 0.989 246 I N 2.993 123.577 120.570 0.024 0.000 2.181 246 I HA -0.331 3.811 4.170 -0.048 0.000 0.240 246 I C 2.419 178.539 176.117 0.005 0.000 1.006 246 I CA 2.802 64.109 61.300 0.012 0.000 1.284 246 I CB -2.167 35.855 38.000 0.036 0.000 0.990 246 I HN 0.535 nan 8.210 nan 0.000 0.408 247 G N -0.352 108.460 108.800 0.018 0.000 2.422 247 G HA2 -0.243 3.688 3.960 -0.048 0.000 0.218 247 G HA3 -0.243 3.688 3.960 -0.048 0.000 0.218 247 G C 0.533 175.439 174.900 0.009 0.000 1.146 247 G CA 0.566 45.673 45.100 0.011 0.000 0.769 247 G HN 0.476 nan 8.290 nan 0.000 0.547 248 D N 0.092 120.498 120.400 0.011 0.000 2.908 248 D HA -0.068 4.544 4.640 -0.048 0.000 0.215 248 D C 1.922 178.229 176.300 0.011 0.000 1.095 248 D CA 0.867 54.872 54.000 0.009 0.000 0.812 248 D CB 0.575 41.377 40.800 0.003 0.000 1.180 248 D HN 0.491 nan 8.370 nan 0.000 0.512 249 K N 1.835 122.245 120.400 0.018 0.000 2.155 249 K HA -0.091 4.201 4.320 -0.048 0.000 0.203 249 K C 0.360 176.986 176.600 0.043 0.000 1.052 249 K CA 0.905 57.211 56.287 0.032 0.000 0.948 249 K CB 0.269 32.783 32.500 0.024 0.000 0.728 249 K HN 0.341 nan 8.250 nan 0.000 0.448 250 D N 2.178 122.590 120.400 0.021 0.000 2.519 250 D HA 0.003 4.615 4.640 -0.048 0.000 0.238 250 D C 1.453 177.748 176.300 -0.008 0.000 1.192 250 D CA 0.203 54.213 54.000 0.017 0.000 0.835 250 D CB 0.833 41.634 40.800 0.001 0.000 0.975 250 D HN 0.221 nan 8.370 nan 0.000 0.490 251 V N -1.986 117.916 119.914 -0.021 0.000 2.379 251 V HA -0.212 3.879 4.120 -0.048 0.000 0.245 251 V C 1.982 177.958 176.094 -0.197 0.000 1.044 251 V CA 0.917 63.145 62.300 -0.120 0.000 1.036 251 V CB -1.134 30.593 31.823 -0.159 0.000 0.664 251 V HN 0.115 nan 8.190 nan 0.000 0.453 252 Y N 1.647 121.915 120.300 -0.053 0.000 2.274 252 Y HA 0.034 4.555 4.550 -0.049 0.000 0.290 252 Y C 2.787 178.645 175.900 -0.069 0.000 1.145 252 Y CA 1.540 59.606 58.100 -0.057 0.000 1.203 252 Y CB -0.715 37.722 38.460 -0.038 0.000 0.984 252 Y HN 0.295 nan 8.280 nan 0.000 0.533 253 A N -0.461 122.391 122.820 0.054 0.000 1.898 253 A HA -0.170 4.121 4.320 -0.048 0.000 0.216 253 A C 2.158 179.707 177.584 -0.058 0.000 1.181 253 A CA 1.614 53.654 52.037 0.004 0.000 0.620 253 A CB -0.963 18.037 19.000 -0.000 0.000 0.819 253 A HN 0.444 nan 8.150 nan 0.000 0.442 254 L N -0.162 120.994 121.223 -0.112 0.000 2.109 254 L HA -0.065 4.247 4.340 -0.048 0.000 0.207 254 L C 2.320 179.028 176.870 -0.270 0.000 1.086 254 L CA 1.626 56.358 54.840 -0.180 0.000 0.760 254 L CB -0.377 41.557 42.059 -0.209 0.000 0.910 254 L HN 0.139 nan 8.230 nan 0.000 0.437 255 V N -0.103 119.623 119.914 -0.314 0.000 2.255 255 V HA -0.342 3.749 4.120 -0.048 0.000 0.247 255 V C 2.561 178.574 176.094 -0.134 0.000 1.051 255 V CA 2.315 64.430 62.300 -0.308 0.000 1.018 255 V CB -0.687 30.997 31.823 -0.233 0.000 0.641 255 V HN 0.442 nan 8.190 nan 0.000 0.445 256 L N -0.790 120.394 121.223 -0.065 0.000 2.083 256 L HA -0.169 4.142 4.340 -0.048 0.000 0.209 256 L C 2.418 179.267 176.870 -0.036 0.000 1.083 256 L CA 1.174 56.000 54.840 -0.024 0.000 0.752 256 L CB -0.491 41.570 42.059 0.004 0.000 0.899 256 L HN 0.375 nan 8.230 nan 0.000 0.433 257 L N 0.075 121.262 121.223 -0.059 0.000 2.141 257 L HA -0.191 4.120 4.340 -0.048 0.000 0.209 257 L C 1.974 178.812 176.870 -0.053 0.000 1.094 257 L CA 1.868 56.672 54.840 -0.059 0.000 0.763 257 L CB -0.790 41.224 42.059 -0.076 0.000 0.908 257 L HN 0.237 nan 8.230 nan 0.000 0.437 258 N N -0.492 118.171 118.700 -0.061 0.000 2.300 258 N HA -0.205 4.506 4.740 -0.048 0.000 0.179 258 N C 1.803 177.333 175.510 0.033 0.000 1.016 258 N CA 1.164 54.209 53.050 -0.007 0.000 0.876 258 N CB -0.345 38.154 38.487 0.020 0.000 0.979 258 N HN 0.472 nan 8.380 nan 0.000 0.432 259 N N -0.005 118.705 118.700 0.016 0.000 2.120 259 N HA -0.120 4.591 4.740 -0.048 0.000 0.188 259 N C 1.304 176.832 175.510 0.029 0.000 1.024 259 N CA 1.315 54.383 53.050 0.031 0.000 0.852 259 N CB 0.067 38.563 38.487 0.016 0.000 1.003 259 N HN 0.103 nan 8.380 nan 0.000 0.424 260 V N 1.513 121.435 119.914 0.013 0.000 2.453 260 V HA -0.161 3.930 4.120 -0.048 0.000 0.247 260 V C 2.434 178.541 176.094 0.022 0.000 1.048 260 V CA 0.842 63.150 62.300 0.013 0.000 1.049 260 V CB -0.516 31.305 31.823 -0.003 0.000 0.672 260 V HN 0.264 nan 8.190 nan 0.000 0.457 261 L N 1.490 122.721 121.223 0.013 0.000 1.961 261 L HA 0.091 4.403 4.340 -0.048 0.000 0.210 261 L C 1.631 178.537 176.870 0.060 0.000 1.072 261 L CA 2.682 57.529 54.840 0.011 0.000 0.749 261 L CB -0.886 41.159 42.059 -0.024 0.000 0.889 261 L HN 0.320 nan 8.230 nan 0.000 0.432 262 G N -2.515 106.345 108.800 0.101 0.000 5.284 262 G HA2 0.253 4.184 3.960 -0.048 0.000 0.236 262 G HA3 0.253 4.184 3.960 -0.048 0.000 0.236 262 G C 0.701 175.733 174.900 0.220 0.000 0.870 262 G CA 0.142 45.346 45.100 0.173 0.000 0.724 262 G HN 0.615 nan 8.290 nan 0.000 0.336 263 G N 0.705 109.598 108.800 0.155 0.000 3.371 263 G HA2 0.472 4.403 3.960 -0.048 0.000 0.248 263 G HA3 0.472 4.403 3.960 -0.048 0.000 0.248 263 G C 0.501 175.440 174.900 0.065 0.000 1.161 263 G CA 0.747 45.935 45.100 0.146 0.000 0.796 263 G HN 1.169 nan 8.290 nan 0.000 0.539 264 S N -1.942 113.776 115.700 0.029 0.000 2.694 264 S HA 0.405 4.846 4.470 -0.048 0.000 0.273 264 S C 0.697 175.183 174.600 -0.189 0.000 1.180 264 S CA -0.691 57.464 58.200 -0.075 0.000 0.864 264 S CB 0.691 63.863 63.200 -0.046 0.000 1.198 264 S HN -0.196 nan 8.310 nan 0.000 0.499 265 M N 1.998 121.415 119.600 -0.305 0.000 2.193 265 M HA 0.064 4.516 4.480 -0.048 0.000 0.265 265 M C 2.144 178.397 176.300 -0.080 0.000 1.071 265 M CA 2.024 57.027 55.300 -0.495 0.000 1.140 265 M CB -1.962 30.394 32.600 -0.406 0.000 1.369 265 M HN 0.915 nan 8.290 nan 0.000 0.423 266 S N 0.085 115.769 115.700 -0.026 0.000 2.607 266 S HA 0.045 4.487 4.470 -0.048 0.000 0.224 266 S C 0.946 175.587 174.600 0.069 0.000 0.969 266 S CA -0.036 58.189 58.200 0.042 0.000 0.927 266 S CB -0.977 62.233 63.200 0.017 0.000 0.772 266 S HN 0.478 nan 8.310 nan 0.000 0.533 267 S N 1.778 117.526 115.700 0.080 0.000 2.573 267 S HA 0.253 4.694 4.470 -0.048 0.000 0.277 267 S C 1.337 176.009 174.600 0.121 0.000 1.346 267 S CA -0.826 57.431 58.200 0.096 0.000 1.034 267 S CB 0.666 63.935 63.200 0.116 0.000 0.879 267 S HN 0.251 nan 8.310 nan 0.000 0.528 268 R N 1.609 122.156 120.500 0.079 0.000 2.096 268 R HA -0.087 4.224 4.340 -0.048 0.000 0.240 268 R C 2.135 178.481 176.300 0.077 0.000 1.139 268 R CA 1.708 57.846 56.100 0.063 0.000 0.952 268 R CB -1.660 28.659 30.300 0.031 0.000 0.854 268 R HN 0.775 nan 8.270 nan 0.000 0.436 269 L N -0.660 120.618 121.223 0.091 0.000 2.046 269 L HA -0.140 4.172 4.340 -0.048 0.000 0.208 269 L C 2.440 179.372 176.870 0.104 0.000 1.077 269 L CA 1.050 55.941 54.840 0.085 0.000 0.747 269 L CB -0.454 41.660 42.059 0.091 0.000 0.896 269 L HN 0.021 nan 8.230 nan 0.000 0.432 270 F N 0.275 120.251 119.950 0.044 0.000 2.146 270 F HA -0.215 4.284 4.527 -0.047 0.000 0.298 270 F C 2.717 178.535 175.800 0.029 0.000 1.096 270 F CA 1.434 59.459 58.000 0.042 0.000 1.275 270 F CB -0.003 39.023 39.000 0.043 0.000 1.008 270 F HN 0.053 nan 8.300 nan 0.000 0.480 271 Q N 0.196 120.094 119.800 0.163 0.000 2.033 271 Q HA -0.134 4.177 4.340 -0.048 0.000 0.196 271 Q C 1.926 177.927 176.000 0.001 0.000 0.970 271 Q CA 1.646 57.497 55.803 0.081 0.000 0.828 271 Q CB -0.751 28.052 28.738 0.108 0.000 0.895 271 Q HN 0.382 nan 8.270 nan 0.000 0.440 272 D N 0.534 120.942 120.400 0.013 0.000 2.084 272 D HA -0.111 4.501 4.640 -0.048 0.000 0.194 272 D C 1.945 178.227 176.300 -0.029 0.000 0.990 272 D CA 0.897 54.895 54.000 -0.002 0.000 0.826 272 D CB -0.057 40.750 40.800 0.011 0.000 0.971 272 D HN 0.159 nan 8.370 nan 0.000 0.453 273 I N -0.010 120.532 120.570 -0.045 0.000 2.480 273 I HA -0.024 4.117 4.170 -0.048 0.000 0.251 273 I C 2.283 178.327 176.117 -0.121 0.000 1.124 273 I CA 0.793 62.053 61.300 -0.066 0.000 1.444 273 I CB -0.707 37.261 38.000 -0.054 0.000 1.098 273 I HN -0.001 nan 8.210 nan 0.000 0.428 274 R N 0.936 121.299 120.500 -0.230 0.000 2.072 274 R HA -0.033 4.278 4.340 -0.048 0.000 0.214 274 R C 2.224 178.362 176.300 -0.270 0.000 1.168 274 R CA 0.585 56.488 56.100 -0.328 0.000 1.020 274 R CB 0.038 29.925 30.300 -0.688 0.000 0.914 274 R HN 0.001 nan 8.270 nan 0.000 0.449 275 E N 0.640 120.658 120.200 -0.303 0.000 2.058 275 E HA -0.181 4.140 4.350 -0.048 0.000 0.194 275 E C 1.664 178.227 176.600 -0.061 0.000 0.997 275 E CA 1.983 58.303 56.400 -0.133 0.000 0.801 275 E CB 0.241 29.919 29.700 -0.037 0.000 0.746 275 E HN 0.284 nan 8.360 nan 0.000 0.450 276 K N -0.741 119.627 120.400 -0.053 0.000 2.099 276 K HA 0.095 4.386 4.320 -0.048 0.000 0.203 276 K C 2.101 178.685 176.600 -0.027 0.000 1.047 276 K CA 0.666 56.938 56.287 -0.026 0.000 0.963 276 K CB 0.114 32.606 32.500 -0.013 0.000 0.759 276 K HN -0.062 nan 8.250 nan 0.000 0.451 277 R N -0.042 120.436 120.500 -0.037 0.000 2.210 277 R HA 0.076 4.387 4.340 -0.048 0.000 0.203 277 R C 1.135 177.417 176.300 -0.031 0.000 1.010 277 R CA 0.909 56.993 56.100 -0.028 0.000 1.008 277 R CB -0.203 30.082 30.300 -0.025 0.000 0.923 277 R HN 0.474 nan 8.270 nan 0.000 0.469 278 G N 1.630 110.402 108.800 -0.047 0.000 2.198 278 G HA2 -0.271 3.661 3.960 -0.048 0.000 0.260 278 G HA3 -0.271 3.661 3.960 -0.048 0.000 0.260 278 G C 0.735 175.619 174.900 -0.026 0.000 1.025 278 G CA 0.511 45.590 45.100 -0.036 0.000 0.769 278 G HN 0.299 nan 8.290 nan 0.000 0.507 279 L N -1.377 119.823 121.223 -0.039 0.000 2.068 279 L HA 0.123 4.435 4.340 -0.048 0.000 0.204 279 L C 1.439 178.296 176.870 -0.022 0.000 1.076 279 L CA 1.216 56.036 54.840 -0.032 0.000 0.753 279 L CB -0.024 42.011 42.059 -0.040 0.000 0.910 279 L HN 0.457 nan 8.230 nan 0.000 0.439 280 C N -2.176 117.106 119.300 -0.030 0.000 2.507 280 C HA 0.197 4.628 4.460 -0.048 0.000 0.319 280 C C 1.106 176.124 174.990 0.048 0.000 1.208 280 C CA -1.113 57.913 59.018 0.014 0.000 1.619 280 C CB 1.209 28.942 27.740 -0.012 0.000 2.230 280 C HN 0.387 nan 8.230 nan 0.000 0.492 281 Y N 1.682 122.004 120.300 0.036 0.000 2.314 281 Y HA 0.091 4.612 4.550 -0.047 0.000 0.294 281 Y C 1.330 177.324 175.900 0.157 0.000 1.119 281 Y CA 1.376 59.518 58.100 0.070 0.000 1.179 281 Y CB 0.250 38.765 38.460 0.092 0.000 1.025 281 Y HN 0.618 nan 8.280 nan 0.000 0.541 282 S N 1.269 117.061 115.700 0.154 0.000 2.596 282 S HA 0.625 5.066 4.470 -0.048 0.000 0.318 282 S C -1.493 173.327 174.600 0.366 0.000 1.097 282 S CA -0.377 57.978 58.200 0.257 0.000 1.080 282 S CB 0.640 64.131 63.200 0.485 0.000 0.991 282 S HN 0.338 nan 8.310 nan 0.000 0.471 283 V N 3.302 123.451 119.914 0.393 0.000 2.752 283 V HA 0.941 5.033 4.120 -0.048 0.000 0.302 283 V C -0.930 175.457 176.094 0.489 0.000 1.133 283 V CA -1.036 61.434 62.300 0.282 0.000 0.919 283 V CB 0.494 32.370 31.823 0.088 0.000 1.026 283 V HN 0.899 nan 8.190 nan 0.000 0.429 284 F N 1.284 121.405 119.950 0.285 0.000 2.817 284 F HA 0.963 5.462 4.527 -0.048 0.000 0.317 284 F C -0.537 175.432 175.800 0.282 0.000 1.168 284 F CA -0.247 57.916 58.000 0.272 0.000 0.911 284 F CB 1.235 40.398 39.000 0.273 0.000 1.337 284 F HN 0.853 nan 8.300 nan 0.000 0.464 285 S N 0.312 116.266 115.700 0.422 0.000 2.595 285 S HA 0.910 5.351 4.470 -0.048 0.000 0.281 285 S C -1.611 173.285 174.600 0.494 0.000 1.117 285 S CA -0.517 57.844 58.200 0.269 0.000 0.873 285 S CB 2.294 65.569 63.200 0.125 0.000 1.108 285 S HN 1.745 nan 8.310 nan 0.000 0.477 286 Y N -1.394 119.081 120.300 0.292 0.000 2.656 286 Y HA 0.741 5.262 4.550 -0.048 0.000 0.334 286 Y C -1.010 175.042 175.900 0.253 0.000 1.179 286 Y CA -1.226 57.047 58.100 0.288 0.000 1.050 286 Y CB 0.765 39.393 38.460 0.280 0.000 1.308 286 Y HN 1.007 nan 8.280 nan 0.000 0.456 287 H N -0.284 118.930 119.070 0.241 0.000 2.572 287 H HA 0.804 5.331 4.556 -0.049 0.000 0.359 287 H C -1.673 173.737 175.328 0.136 0.000 1.134 287 H CA -1.261 54.843 56.048 0.093 0.000 1.187 287 H CB 1.926 31.702 29.762 0.023 0.000 1.597 287 H HN 0.635 nan 8.280 nan 0.000 0.524 288 S N 2.009 117.691 115.700 -0.030 0.000 2.596 288 S HA 0.380 4.822 4.470 -0.048 0.000 0.318 288 S C -0.575 173.681 174.600 -0.574 0.000 1.097 288 S CA -0.786 57.258 58.200 -0.261 0.000 1.080 288 S CB 1.093 64.252 63.200 -0.068 0.000 0.991 288 S HN 0.632 nan 8.310 nan 0.000 0.471 289 S N 3.016 118.376 115.700 -0.567 0.000 2.449 289 S HA 0.713 5.155 4.470 -0.048 0.000 0.310 289 S C -0.652 173.629 174.600 -0.531 0.000 1.096 289 S CA -0.600 57.334 58.200 -0.443 0.000 1.095 289 S CB 0.415 63.551 63.200 -0.107 0.000 1.007 289 S HN 0.580 nan 8.310 nan 0.000 0.474 290 F N 0.697 120.704 119.950 0.094 0.000 2.732 290 F HA 0.558 5.057 4.527 -0.047 0.000 0.394 290 F C 1.898 177.734 175.800 0.060 0.000 1.194 290 F CA -1.371 56.673 58.000 0.073 0.000 1.127 290 F CB 0.574 39.587 39.000 0.021 0.000 1.470 290 F HN 0.389 nan 8.300 nan 0.000 0.505 291 R N 0.289 120.956 120.500 0.279 0.000 2.061 291 R HA -0.134 4.178 4.340 -0.048 0.000 0.230 291 R C 1.083 177.459 176.300 0.127 0.000 1.140 291 R CA 2.569 58.771 56.100 0.170 0.000 0.940 291 R CB -0.361 30.034 30.300 0.157 0.000 0.839 291 R HN 0.810 nan 8.270 nan 0.000 0.429 292 D N -1.454 119.016 120.400 0.117 0.000 2.380 292 D HA 0.074 4.685 4.640 -0.048 0.000 0.212 292 D C 0.723 177.084 176.300 0.101 0.000 1.021 292 D CA -0.113 53.938 54.000 0.084 0.000 0.884 292 D CB 0.198 41.029 40.800 0.051 0.000 1.001 292 D HN 0.015 nan 8.370 nan 0.000 0.506 293 S N -1.441 114.353 115.700 0.157 0.000 2.801 293 S HA 0.828 5.270 4.470 -0.048 0.000 0.312 293 S C -0.290 174.472 174.600 0.271 0.000 1.112 293 S CA -0.118 58.215 58.200 0.222 0.000 0.943 293 S CB 1.397 64.742 63.200 0.243 0.000 1.269 293 S HN 0.421 nan 8.310 nan 0.000 0.558 294 G N 0.350 109.318 108.800 0.281 0.000 2.466 294 G HA2 0.569 4.500 3.960 -0.048 0.000 0.291 294 G HA3 0.569 4.500 3.960 -0.048 0.000 0.291 294 G C -1.512 173.501 174.900 0.187 0.000 1.460 294 G CA -0.317 44.847 45.100 0.107 0.000 0.791 294 G HN 1.228 nan 8.290 nan 0.000 0.505 295 M N -0.545 119.125 119.600 0.117 0.000 2.484 295 M HA 0.650 5.101 4.480 -0.048 0.000 0.292 295 M C -2.416 173.948 176.300 0.107 0.000 1.123 295 M CA -0.918 54.475 55.300 0.155 0.000 0.910 295 M CB 1.826 34.624 32.600 0.330 0.000 1.782 295 M HN 0.686 nan 8.290 nan 0.000 0.512 296 L N 2.340 123.620 121.223 0.094 0.000 2.292 296 L HA 0.785 5.097 4.340 -0.048 0.000 0.284 296 L C -0.776 176.110 176.870 0.026 0.000 1.065 296 L CA 0.917 55.792 54.840 0.058 0.000 0.806 296 L CB 1.811 43.896 42.059 0.043 0.000 1.175 296 L HN 0.896 nan 8.230 nan 0.000 0.431 297 T N 5.856 120.292 114.554 -0.197 0.000 2.841 297 T HA 0.641 4.962 4.350 -0.048 0.000 0.283 297 T C -0.428 174.125 174.700 -0.244 0.000 1.000 297 T CA -0.297 61.616 62.100 -0.310 0.000 0.977 297 T CB 1.202 69.594 68.868 -0.794 0.000 0.979 297 T HN 0.361 nan 8.240 nan 0.000 0.446 298 I N 2.735 123.243 120.570 -0.102 0.000 2.465 298 I HA 0.482 4.623 4.170 -0.048 0.000 0.291 298 I C -1.204 174.817 176.117 -0.159 0.000 1.014 298 I CA -1.101 60.140 61.300 -0.099 0.000 1.093 298 I CB 1.711 39.704 38.000 -0.010 0.000 1.267 298 I HN 0.615 nan 8.210 nan 0.000 0.431 299 Y N 5.917 125.956 120.300 -0.435 0.000 2.468 299 Y HA 0.845 5.366 4.550 -0.048 0.000 0.342 299 Y C -0.790 174.954 175.900 -0.260 0.000 1.021 299 Y CA -0.698 57.146 58.100 -0.427 0.000 1.079 299 Y CB 1.848 39.921 38.460 -0.644 0.000 1.226 299 Y HN 0.649 nan 8.280 nan 0.000 0.460 300 A N 2.608 124.595 122.820 -1.388 0.000 2.594 300 A HA 0.752 5.044 4.320 -0.048 0.000 0.296 300 A C -1.268 175.773 177.584 -0.904 0.000 1.061 300 A CA -0.222 51.314 52.037 -0.835 0.000 0.689 300 A CB 1.134 19.910 19.000 -0.373 0.000 1.280 300 A HN 1.412 nan 8.150 nan 0.000 0.406 301 G N -0.048 108.529 108.800 -0.372 0.000 2.732 301 G HA2 0.673 4.605 3.960 -0.048 0.000 0.295 301 G HA3 0.673 4.605 3.960 -0.048 0.000 0.295 301 G C -0.917 173.928 174.900 -0.091 0.000 1.456 301 G CA 0.223 45.212 45.100 -0.185 0.000 1.050 301 G HN 1.057 nan 8.290 nan 0.000 0.525 302 T N 0.185 114.666 114.554 -0.123 0.000 2.841 302 T HA 0.701 5.023 4.350 -0.048 0.000 0.296 302 T C 0.651 175.299 174.700 -0.086 0.000 1.166 302 T CA 0.264 62.319 62.100 -0.076 0.000 1.007 302 T CB 1.383 70.210 68.868 -0.068 0.000 1.253 302 T HN 1.048 nan 8.240 nan 0.000 0.511 303 G N 0.761 109.515 108.800 -0.077 0.000 2.432 303 G HA2 0.199 4.130 3.960 -0.048 0.000 0.239 303 G HA3 0.199 4.130 3.960 -0.048 0.000 0.239 303 G C 0.738 175.621 174.900 -0.028 0.000 1.291 303 G CA 0.182 45.216 45.100 -0.111 0.000 0.863 303 G HN 0.994 nan 8.290 nan 0.000 0.560 304 H N 0.741 119.772 119.070 -0.065 0.000 2.267 304 H HA -0.214 4.314 4.556 -0.048 0.000 0.291 304 H C 2.167 177.460 175.328 -0.059 0.000 1.094 304 H CA 1.591 57.602 56.048 -0.063 0.000 1.227 304 H CB 0.234 29.968 29.762 -0.045 0.000 1.351 304 H HN 0.702 nan 8.280 nan 0.000 0.483 305 D N 0.913 121.367 120.400 0.090 0.000 2.357 305 D HA -0.192 4.420 4.640 -0.048 0.000 0.216 305 D C 1.049 177.348 176.300 -0.001 0.000 0.973 305 D CA 0.993 55.010 54.000 0.029 0.000 0.912 305 D CB -0.278 40.530 40.800 0.014 0.000 0.900 305 D HN 0.628 nan 8.370 nan 0.000 0.501 306 Q N -0.592 119.202 119.800 -0.010 0.000 2.189 306 Q HA 0.144 4.456 4.340 -0.048 0.000 0.223 306 Q C 1.722 177.685 176.000 -0.061 0.000 0.828 306 Q CA -0.431 55.352 55.803 -0.033 0.000 0.967 306 Q CB 0.490 29.209 28.738 -0.032 0.000 1.139 306 Q HN 0.086 nan 8.270 nan 0.000 0.497 307 L N 1.849 123.035 121.223 -0.062 0.000 2.013 307 L HA -0.216 4.095 4.340 -0.048 0.000 0.212 307 L C 1.699 178.467 176.870 -0.169 0.000 1.073 307 L CA 2.064 56.844 54.840 -0.100 0.000 0.753 307 L CB -0.417 41.590 42.059 -0.088 0.000 0.890 307 L HN 0.180 nan 8.230 nan 0.000 0.432 308 D N -0.830 119.449 120.400 -0.203 0.000 2.149 308 D HA -0.229 4.382 4.640 -0.048 0.000 0.198 308 D C 1.638 177.637 176.300 -0.502 0.000 0.990 308 D CA 1.649 55.418 54.000 -0.385 0.000 0.839 308 D CB 0.088 40.700 40.800 -0.313 0.000 0.948 308 D HN 0.548 nan 8.370 nan 0.000 0.460 309 D N 0.262 120.529 120.400 -0.222 0.000 2.144 309 D HA -0.138 4.474 4.640 -0.048 0.000 0.200 309 D C 2.127 178.389 176.300 -0.063 0.000 0.978 309 D CA 0.344 54.294 54.000 -0.083 0.000 0.833 309 D CB -0.112 40.679 40.800 -0.014 0.000 0.961 309 D HN 0.088 nan 8.370 nan 0.000 0.470 310 L N 0.085 121.249 121.223 -0.098 0.000 2.046 310 L HA -0.080 4.231 4.340 -0.048 0.000 0.208 310 L C 2.218 179.047 176.870 -0.068 0.000 1.077 310 L CA 1.425 56.220 54.840 -0.075 0.000 0.747 310 L CB -0.676 41.325 42.059 -0.096 0.000 0.896 310 L HN 0.015 nan 8.230 nan 0.000 0.432 311 V N -0.812 119.023 119.914 -0.132 0.000 2.343 311 V HA -0.353 3.739 4.120 -0.048 0.000 0.247 311 V C 2.302 178.428 176.094 0.053 0.000 1.051 311 V CA 2.243 64.488 62.300 -0.091 0.000 1.036 311 V CB -1.081 30.634 31.823 -0.180 0.000 0.654 311 V HN 0.492 nan 8.190 nan 0.000 0.451 312 Y N 0.662 120.967 120.300 0.008 0.000 2.114 312 Y HA -0.234 4.287 4.550 -0.048 0.000 0.284 312 Y C 2.962 178.873 175.900 0.019 0.000 1.143 312 Y CA 1.098 59.209 58.100 0.019 0.000 1.135 312 Y CB -0.347 38.111 38.460 -0.004 0.000 0.980 312 Y HN 0.214 nan 8.280 nan 0.000 0.499 313 S N 0.637 116.440 115.700 0.172 0.000 2.374 313 S HA -0.216 4.225 4.470 -0.048 0.000 0.227 313 S C 1.851 176.491 174.600 0.067 0.000 1.037 313 S CA 1.589 59.843 58.200 0.089 0.000 1.024 313 S CB -0.534 62.693 63.200 0.044 0.000 0.861 313 S HN 0.341 nan 8.310 nan 0.000 0.456 314 I N 1.199 121.804 120.570 0.058 0.000 2.315 314 I HA -0.177 3.964 4.170 -0.048 0.000 0.248 314 I C 2.759 178.920 176.117 0.074 0.000 1.117 314 I CA 1.043 62.370 61.300 0.045 0.000 1.404 314 I CB -0.354 37.661 38.000 0.025 0.000 1.071 314 I HN 0.235 nan 8.210 nan 0.000 0.419 315 Q N 1.451 121.321 119.800 0.117 0.000 2.061 315 Q HA -0.281 4.030 4.340 -0.048 0.000 0.204 315 Q C 2.082 178.153 176.000 0.119 0.000 0.984 315 Q CA 2.008 57.898 55.803 0.144 0.000 0.846 315 Q CB -0.405 28.469 28.738 0.228 0.000 0.902 315 Q HN 0.452 nan 8.270 nan 0.000 0.421 316 E N -0.824 119.446 120.200 0.116 0.000 2.058 316 E HA -0.171 4.150 4.350 -0.048 0.000 0.194 316 E C 1.681 178.309 176.600 0.047 0.000 0.997 316 E CA 1.985 58.435 56.400 0.083 0.000 0.801 316 E CB -0.249 29.488 29.700 0.061 0.000 0.746 316 E HN 0.473 nan 8.360 nan 0.000 0.450 317 T N 0.577 115.154 114.554 0.037 0.000 2.708 317 T HA -0.129 4.193 4.350 -0.048 0.000 0.266 317 T C 1.912 176.607 174.700 -0.007 0.000 1.037 317 T CA 2.352 64.461 62.100 0.015 0.000 1.146 317 T CB -0.618 68.258 68.868 0.014 0.000 0.865 317 T HN 0.395 nan 8.240 nan 0.000 0.435 318 T N 0.736 115.282 114.554 -0.013 0.000 3.007 318 T HA 0.013 4.335 4.350 -0.048 0.000 0.270 318 T C 2.181 176.846 174.700 -0.057 0.000 1.107 318 T CA 0.872 62.930 62.100 -0.071 0.000 1.118 318 T CB -0.272 68.540 68.868 -0.093 0.000 0.889 318 T HN 0.257 nan 8.240 nan 0.000 0.506 319 S N 2.049 117.742 115.700 -0.011 0.000 2.341 319 S HA 0.260 4.701 4.470 -0.048 0.000 0.216 319 S C 2.611 177.204 174.600 -0.013 0.000 1.034 319 S CA 0.554 58.749 58.200 -0.008 0.000 0.964 319 S CB -0.739 62.474 63.200 0.022 0.000 0.882 319 S HN 0.644 nan 8.310 nan 0.000 0.469 320 A N 0.963 123.781 122.820 -0.003 0.000 2.186 320 A HA -0.002 4.290 4.320 -0.048 0.000 0.219 320 A C 1.968 179.542 177.584 -0.017 0.000 1.159 320 A CA 0.931 52.965 52.037 -0.005 0.000 0.680 320 A CB -0.451 18.550 19.000 0.003 0.000 0.787 320 A HN 0.378 nan 8.150 nan 0.000 0.467 321 L N -1.110 120.094 121.223 -0.030 0.000 2.189 321 L HA 0.301 4.612 4.340 -0.048 0.000 0.199 321 L C 2.580 179.419 176.870 -0.052 0.000 1.074 321 L CA 1.885 56.700 54.840 -0.043 0.000 0.783 321 L CB -1.018 41.005 42.059 -0.061 0.000 0.955 321 L HN 0.230 nan 8.230 nan 0.000 0.460 322 A N -0.740 122.041 122.820 -0.065 0.000 1.972 322 A HA -0.133 4.159 4.320 -0.048 0.000 0.219 322 A C 2.109 179.668 177.584 -0.041 0.000 1.169 322 A CA 1.574 53.573 52.037 -0.064 0.000 0.635 322 A CB -0.416 18.541 19.000 -0.072 0.000 0.810 322 A HN 0.552 nan 8.150 nan 0.000 0.446 323 E N 0.018 120.199 120.200 -0.030 0.000 2.022 323 E HA -0.082 4.240 4.350 -0.048 0.000 0.190 323 E C 1.987 178.576 176.600 -0.018 0.000 0.973 323 E CA 1.199 57.587 56.400 -0.021 0.000 0.816 323 E CB -0.305 29.388 29.700 -0.013 0.000 0.781 323 E HN 0.631 nan 8.360 nan 0.000 0.456 324 K N 0.178 120.569 120.400 -0.015 0.000 2.167 324 K HA 0.082 4.374 4.320 -0.048 0.000 0.203 324 K C 1.173 177.764 176.600 -0.015 0.000 1.052 324 K CA 0.628 56.907 56.287 -0.013 0.000 0.956 324 K CB 0.146 32.641 32.500 -0.009 0.000 0.735 324 K HN 0.252 nan 8.250 nan 0.000 0.451 325 G N 1.042 109.830 108.800 -0.021 0.000 2.568 325 G HA2 -0.254 3.678 3.960 -0.048 0.000 0.222 325 G HA3 -0.254 3.678 3.960 -0.048 0.000 0.222 325 G C -0.635 174.254 174.900 -0.018 0.000 1.321 325 G CA -0.704 44.382 45.100 -0.023 0.000 0.893 325 G HN 0.074 nan 8.290 nan 0.000 0.569 326 L N 0.875 122.088 121.223 -0.017 0.000 2.469 326 L HA 0.695 5.007 4.340 -0.048 0.000 0.253 326 L C 1.547 178.413 176.870 -0.008 0.000 1.143 326 L CA 0.066 54.899 54.840 -0.012 0.000 0.804 326 L CB 1.524 43.575 42.059 -0.013 0.000 1.214 326 L HN 1.164 nan 8.230 nan 0.000 0.476 327 T N -3.253 111.298 114.554 -0.005 0.000 2.940 327 T HA 0.229 4.551 4.350 -0.048 0.000 0.288 327 T C 0.458 175.156 174.700 -0.003 0.000 1.045 327 T CA -0.649 61.449 62.100 -0.003 0.000 1.018 327 T CB 1.852 70.720 68.868 -0.000 0.000 1.151 327 T HN 0.521 nan 8.240 nan 0.000 0.529 328 E N 0.395 120.593 120.200 -0.003 0.000 2.152 328 E HA -0.024 4.297 4.350 -0.048 0.000 0.192 328 E C 1.891 178.490 176.600 -0.002 0.000 0.983 328 E CA 1.219 57.617 56.400 -0.004 0.000 0.818 328 E CB -0.191 29.507 29.700 -0.004 0.000 0.758 328 E HN 0.676 nan 8.360 nan 0.000 0.467 329 K N 0.751 121.150 120.400 -0.001 0.000 2.057 329 K HA -0.075 4.216 4.320 -0.048 0.000 0.206 329 K C 1.869 178.470 176.600 0.001 0.000 1.050 329 K CA 1.608 57.895 56.287 0.001 0.000 0.935 329 K CB -0.075 32.426 32.500 0.002 0.000 0.715 329 K HN 0.156 nan 8.250 nan 0.000 0.439 330 E N -0.142 120.059 120.200 0.002 0.000 2.047 330 E HA -0.169 4.153 4.350 -0.048 0.000 0.191 330 E C 1.862 178.463 176.600 0.001 0.000 0.987 330 E CA 1.130 57.532 56.400 0.003 0.000 0.799 330 E CB -0.191 29.511 29.700 0.003 0.000 0.752 330 E HN 0.189 nan 8.360 nan 0.000 0.449 331 L N 1.554 122.776 121.223 -0.001 0.000 2.012 331 L HA -0.224 4.088 4.340 -0.048 0.000 0.210 331 L C 2.158 179.027 176.870 -0.001 0.000 1.073 331 L CA 1.929 56.768 54.840 -0.002 0.000 0.748 331 L CB -0.261 41.795 42.059 -0.004 0.000 0.891 331 L HN -0.027 nan 8.230 nan 0.000 0.431 332 E N -0.293 119.906 120.200 -0.002 0.000 2.107 332 E HA -0.214 4.108 4.350 -0.048 0.000 0.191 332 E C 2.095 178.694 176.600 -0.001 0.000 0.982 332 E CA 1.424 57.822 56.400 -0.003 0.000 0.809 332 E CB -0.391 29.306 29.700 -0.004 0.000 0.756 332 E HN 0.685 nan 8.360 nan 0.000 0.459 333 N N -0.905 117.795 118.700 0.000 0.000 2.120 333 N HA -0.152 4.560 4.740 -0.048 0.000 0.188 333 N C 1.908 177.419 175.510 0.001 0.000 1.024 333 N CA 1.082 54.132 53.050 0.000 0.000 0.852 333 N CB -0.242 38.246 38.487 0.002 0.000 1.003 333 N HN 0.237 nan 8.380 nan 0.000 0.424 334 G N 1.009 109.811 108.800 0.004 0.000 2.421 334 G HA2 -0.238 3.693 3.960 -0.048 0.000 0.216 334 G HA3 -0.238 3.693 3.960 -0.048 0.000 0.216 334 G C 1.539 176.446 174.900 0.012 0.000 1.171 334 G CA 0.684 45.789 45.100 0.007 0.000 0.775 334 G HN 0.333 nan 8.290 nan 0.000 0.543 335 K N 0.244 120.650 120.400 0.010 0.000 2.026 335 K HA -0.060 4.232 4.320 -0.048 0.000 0.208 335 K C 2.458 179.061 176.600 0.006 0.000 1.048 335 K CA 1.219 57.512 56.287 0.010 0.000 0.929 335 K CB -0.100 32.400 32.500 0.000 0.000 0.713 335 K HN 0.150 nan 8.250 nan 0.000 0.439 336 E N 1.090 121.291 120.200 0.001 0.000 2.118 336 E HA -0.254 4.067 4.350 -0.048 0.000 0.195 336 E C 2.037 178.637 176.600 0.000 0.000 0.992 336 E CA 1.253 57.653 56.400 -0.001 0.000 0.804 336 E CB -0.158 29.540 29.700 -0.003 0.000 0.741 336 E HN 0.407 nan 8.360 nan 0.000 0.458 337 Q N 0.362 120.163 119.800 0.001 0.000 1.990 337 Q HA -0.100 4.211 4.340 -0.048 0.000 0.200 337 Q C 2.496 178.501 176.000 0.008 0.000 0.980 337 Q CA 0.935 56.738 55.803 0.000 0.000 0.832 337 Q CB -0.075 28.662 28.738 -0.002 0.000 0.897 337 Q HN 0.231 nan 8.270 nan 0.000 0.427 338 L N 0.555 121.790 121.223 0.020 0.000 2.013 338 L HA -0.265 4.046 4.340 -0.048 0.000 0.212 338 L C 2.561 179.451 176.870 0.032 0.000 1.073 338 L CA 1.671 56.532 54.840 0.036 0.000 0.753 338 L CB -0.486 41.612 42.059 0.064 0.000 0.890 338 L HN 0.247 nan 8.230 nan 0.000 0.432 339 K N -0.245 120.167 120.400 0.021 0.000 2.057 339 K HA -0.117 4.174 4.320 -0.048 0.000 0.207 339 K C 2.134 178.737 176.600 0.006 0.000 1.049 339 K CA 1.276 57.570 56.287 0.011 0.000 0.931 339 K CB -0.478 32.022 32.500 -0.000 0.000 0.714 339 K HN 0.404 nan 8.250 nan 0.000 0.440 340 G N 1.322 110.123 108.800 0.002 0.000 2.421 340 G HA2 -0.306 3.626 3.960 -0.048 0.000 0.216 340 G HA3 -0.306 3.626 3.960 -0.048 0.000 0.216 340 G C 1.641 176.540 174.900 -0.003 0.000 1.171 340 G CA 1.358 46.457 45.100 -0.002 0.000 0.775 340 G HN 0.428 nan 8.290 nan 0.000 0.543 341 S N 0.579 116.279 115.700 -0.001 0.000 2.368 341 S HA -0.042 4.399 4.470 -0.048 0.000 0.224 341 S C 2.359 176.959 174.600 -0.001 0.000 1.029 341 S CA 1.251 59.449 58.200 -0.004 0.000 0.988 341 S CB -0.482 62.716 63.200 -0.003 0.000 0.838 341 S HN 0.271 nan 8.310 nan 0.000 0.462 342 L N 0.649 121.877 121.223 0.008 0.000 2.042 342 L HA -0.081 4.231 4.340 -0.048 0.000 0.210 342 L C 2.642 179.514 176.870 0.002 0.000 1.076 342 L CA 1.692 56.538 54.840 0.010 0.000 0.749 342 L CB -0.430 41.643 42.059 0.024 0.000 0.893 342 L HN 0.240 nan 8.230 nan 0.000 0.432 343 M N -0.811 118.789 119.600 0.000 0.000 2.117 343 M HA -0.212 4.239 4.480 -0.048 0.000 0.262 343 M C 2.356 178.653 176.300 -0.005 0.000 1.065 343 M CA 1.803 57.101 55.300 -0.003 0.000 1.114 343 M CB -1.149 31.448 32.600 -0.004 0.000 1.361 343 M HN 0.326 nan 8.290 nan 0.000 0.408 344 L N 0.108 121.327 121.223 -0.006 0.000 2.201 344 L HA -0.170 4.142 4.340 -0.048 0.000 0.212 344 L C 2.555 179.419 176.870 -0.010 0.000 1.105 344 L CA 1.320 56.155 54.840 -0.008 0.000 0.775 344 L CB -0.677 41.376 42.059 -0.010 0.000 0.913 344 L HN 0.409 nan 8.230 nan 0.000 0.440 345 S N -0.398 115.296 115.700 -0.010 0.000 2.522 345 S HA -0.042 4.399 4.470 -0.048 0.000 0.227 345 S C 1.720 176.314 174.600 -0.011 0.000 0.986 345 S CA 0.312 58.504 58.200 -0.013 0.000 0.929 345 S CB -0.447 62.745 63.200 -0.014 0.000 0.769 345 S HN 0.408 nan 8.310 nan 0.000 0.529 346 L N 0.931 122.148 121.223 -0.009 0.000 2.633 346 L HA 0.076 4.388 4.340 -0.048 0.000 0.235 346 L C 2.182 179.048 176.870 -0.007 0.000 1.163 346 L CA 0.860 55.695 54.840 -0.008 0.000 0.859 346 L CB -0.469 41.585 42.059 -0.007 0.000 0.973 346 L HN 0.436 nan 8.230 nan 0.000 0.451 347 E N -1.341 118.855 120.200 -0.006 0.000 2.452 347 E HA 0.034 4.356 4.350 -0.048 0.000 0.197 347 E C 0.705 177.303 176.600 -0.003 0.000 1.022 347 E CA -0.100 56.298 56.400 -0.004 0.000 0.890 347 E CB 0.538 30.236 29.700 -0.004 0.000 0.918 347 E HN 0.133 nan 8.360 nan 0.000 0.496 348 S N 0.601 116.298 115.700 -0.006 0.000 2.442 348 S HA 0.105 4.546 4.470 -0.048 0.000 0.297 348 S C 1.216 175.815 174.600 -0.002 0.000 1.131 348 S CA -0.420 57.778 58.200 -0.004 0.000 1.092 348 S CB 1.176 64.369 63.200 -0.011 0.000 0.998 348 S HN 0.230 nan 8.310 nan 0.000 0.478 349 T N 3.222 117.780 114.554 0.006 0.000 2.812 349 T HA -0.081 4.240 4.350 -0.048 0.000 0.264 349 T C 1.511 176.220 174.700 0.014 0.000 1.042 349 T CA 0.886 62.993 62.100 0.012 0.000 1.140 349 T CB -0.458 68.423 68.868 0.022 0.000 0.870 349 T HN 0.596 nan 8.240 nan 0.000 0.445 350 N N 1.417 120.124 118.700 0.012 0.000 2.104 350 N HA -0.070 4.642 4.740 -0.048 0.000 0.190 350 N C 2.221 177.718 175.510 -0.023 0.000 1.024 350 N CA 1.380 54.426 53.050 -0.006 0.000 0.853 350 N CB -0.787 37.684 38.487 -0.027 0.000 1.008 350 N HN 0.410 nan 8.380 nan 0.000 0.424 351 S N 0.724 116.409 115.700 -0.025 0.000 2.365 351 S HA -0.077 4.364 4.470 -0.048 0.000 0.225 351 S C 1.958 176.542 174.600 -0.027 0.000 1.039 351 S CA 1.123 59.305 58.200 -0.030 0.000 1.033 351 S CB 0.098 63.282 63.200 -0.026 0.000 0.887 351 S HN 0.325 nan 8.310 nan 0.000 0.447 352 R N 0.110 120.599 120.500 -0.019 0.000 2.062 352 R HA 0.007 4.318 4.340 -0.048 0.000 0.229 352 R C 2.572 178.855 176.300 -0.029 0.000 1.128 352 R CA 1.377 57.462 56.100 -0.025 0.000 0.960 352 R CB -0.459 29.830 30.300 -0.017 0.000 0.855 352 R HN 0.400 nan 8.270 nan 0.000 0.432 353 M N 0.857 120.459 119.600 0.004 0.000 2.088 353 M HA -0.222 4.229 4.480 -0.048 0.000 0.256 353 M C 2.206 178.533 176.300 0.045 0.000 1.071 353 M CA 1.966 57.292 55.300 0.044 0.000 1.097 353 M CB -0.621 32.037 32.600 0.096 0.000 1.315 353 M HN 0.103 nan 8.290 nan 0.000 0.406 354 S N -0.102 115.646 115.700 0.080 0.000 2.359 354 S HA -0.214 4.228 4.470 -0.048 0.000 0.224 354 S C 2.082 176.555 174.600 -0.213 0.000 1.035 354 S CA 1.923 60.202 58.200 0.132 0.000 1.018 354 S CB -0.399 62.868 63.200 0.112 0.000 0.876 354 S HN 0.612 nan 8.310 nan 0.000 0.448 355 R N 0.895 121.304 120.500 -0.151 0.000 2.082 355 R HA -0.137 4.174 4.340 -0.048 0.000 0.234 355 R C 2.103 178.240 176.300 -0.272 0.000 1.136 355 R CA 2.056 58.045 56.100 -0.186 0.000 0.935 355 R CB -0.610 29.629 30.300 -0.101 0.000 0.842 355 R HN 0.410 nan 8.270 nan 0.000 0.430 356 N N -0.092 118.478 118.700 -0.217 0.000 2.021 356 N HA -0.174 4.538 4.740 -0.048 0.000 0.198 356 N C 1.796 177.081 175.510 -0.374 0.000 1.041 356 N CA 1.868 54.788 53.050 -0.216 0.000 0.862 356 N CB -1.000 37.405 38.487 -0.136 0.000 1.048 356 N HN 0.488 nan 8.380 nan 0.000 0.427 357 G N 0.817 109.262 108.800 -0.590 0.000 2.442 357 G HA2 -0.259 3.672 3.960 -0.048 0.000 0.219 357 G HA3 -0.259 3.672 3.960 -0.048 0.000 0.219 357 G C 1.652 175.839 174.900 -1.189 0.000 1.141 357 G CA 0.796 45.289 45.100 -1.011 0.000 0.763 357 G HN 0.334 nan 8.290 nan 0.000 0.554 358 K N 0.067 119.721 120.400 -1.242 0.000 2.062 358 K HA -0.042 4.250 4.320 -0.048 0.000 0.205 358 K C 2.290 178.589 176.600 -0.502 0.000 1.051 358 K CA 0.986 56.709 56.287 -0.940 0.000 0.941 358 K CB -0.025 32.007 32.500 -0.781 0.000 0.719 358 K HN 0.152 nan 8.250 nan 0.000 0.440 359 N N 0.953 119.428 118.700 -0.376 0.000 2.216 359 N HA -0.156 4.555 4.740 -0.048 0.000 0.183 359 N C 1.628 177.016 175.510 -0.204 0.000 1.017 359 N CA 0.996 53.908 53.050 -0.230 0.000 0.861 359 N CB -0.167 38.224 38.487 -0.160 0.000 0.986 359 N HN 0.216 nan 8.380 nan 0.000 0.428 360 E N 0.954 121.018 120.200 -0.227 0.000 2.110 360 E HA -0.087 4.234 4.350 -0.048 0.000 0.193 360 E C 1.789 178.291 176.600 -0.164 0.000 0.988 360 E CA 0.621 56.917 56.400 -0.173 0.000 0.804 360 E CB -0.269 29.336 29.700 -0.160 0.000 0.745 360 E HN 0.207 nan 8.360 nan 0.000 0.458 361 L N -0.462 120.634 121.223 -0.212 0.000 2.068 361 L HA 0.109 4.420 4.340 -0.048 0.000 0.204 361 L C 1.812 178.624 176.870 -0.097 0.000 1.076 361 L CA 1.372 56.125 54.840 -0.145 0.000 0.753 361 L CB -0.074 41.891 42.059 -0.157 0.000 0.910 361 L HN 0.212 nan 8.230 nan 0.000 0.439 362 L N -1.450 119.698 121.223 -0.125 0.000 2.607 362 L HA 0.131 4.442 4.340 -0.048 0.000 0.228 362 L C 1.178 178.018 176.870 -0.050 0.000 1.123 362 L CA 0.067 54.876 54.840 -0.052 0.000 0.890 362 L CB 0.078 42.109 42.059 -0.047 0.000 1.103 362 L HN 0.224 nan 8.230 nan 0.000 0.468 363 L N -1.612 119.561 121.223 -0.083 0.000 3.284 363 L HA 0.198 4.510 4.340 -0.048 0.000 0.294 363 L C 0.866 177.679 176.870 -0.094 0.000 1.183 363 L CA -0.149 54.646 54.840 -0.075 0.000 1.056 363 L CB 0.483 42.492 42.059 -0.083 0.000 1.513 363 L HN 0.006 nan 8.230 nan 0.000 0.601 364 K N 1.853 122.188 120.400 -0.109 0.000 3.130 364 K HA -0.217 4.074 4.320 -0.048 0.000 0.282 364 K C -0.089 176.400 176.600 -0.184 0.000 1.145 364 K CA 0.969 57.184 56.287 -0.119 0.000 0.831 364 K CB -0.817 31.631 32.500 -0.087 0.000 1.226 364 K HN 0.328 nan 8.250 nan 0.000 0.478 365 K N 0.213 120.486 120.400 -0.212 0.000 2.443 365 K HA 0.428 4.719 4.320 -0.048 0.000 0.251 365 K C -1.267 175.161 176.600 -0.286 0.000 0.972 365 K CA -0.765 55.318 56.287 -0.340 0.000 0.833 365 K CB 0.889 33.263 32.500 -0.209 0.000 1.317 365 K HN 0.229 nan 8.250 nan 0.000 0.441 366 H N 0.206 119.248 119.070 -0.047 0.000 2.547 366 H HA 0.599 5.147 4.556 -0.013 0.000 0.342 366 H C -0.992 174.316 175.328 -0.034 0.000 1.048 366 H CA -0.946 55.071 56.048 -0.052 0.000 1.204 366 H CB 1.111 30.842 29.762 -0.051 0.000 1.493 366 H HN 0.397 nan 8.280 nan 0.000 0.511 367 R N 2.055 122.614 120.500 0.098 0.000 2.310 367 R HA 0.441 4.752 4.340 -0.048 0.000 0.324 367 R C -0.165 176.164 176.300 0.048 0.000 0.955 367 R CA -0.768 55.375 56.100 0.071 0.000 0.830 367 R CB 1.811 32.146 30.300 0.059 0.000 1.154 367 R HN 0.691 nan 8.270 nan 0.000 0.458 368 S N 2.014 117.735 115.700 0.036 0.000 2.634 368 S HA 0.102 4.543 4.470 -0.048 0.000 0.261 368 S C 1.246 175.847 174.600 0.002 0.000 1.271 368 S CA -0.617 57.588 58.200 0.008 0.000 0.985 368 S CB 0.712 63.909 63.200 -0.005 0.000 0.968 368 S HN 0.594 nan 8.310 nan 0.000 0.568 369 L N 2.032 123.251 121.223 -0.006 0.000 1.933 369 L HA -0.112 4.199 4.340 -0.048 0.000 0.220 369 L C 1.915 178.774 176.870 -0.018 0.000 1.078 369 L CA 2.453 57.289 54.840 -0.008 0.000 0.773 369 L CB -1.039 41.014 42.059 -0.011 0.000 0.890 369 L HN 0.750 nan 8.230 nan 0.000 0.434 370 D N -0.298 120.088 120.400 -0.023 0.000 2.170 370 D HA -0.249 4.362 4.640 -0.048 0.000 0.193 370 D C 2.068 178.341 176.300 -0.046 0.000 1.004 370 D CA 1.882 55.862 54.000 -0.032 0.000 0.860 370 D CB -0.212 40.571 40.800 -0.027 0.000 0.931 370 D HN 0.596 nan 8.370 nan 0.000 0.448 371 E N -0.249 119.930 120.200 -0.035 0.000 2.051 371 E HA -0.131 4.191 4.350 -0.048 0.000 0.192 371 E C 2.273 178.822 176.600 -0.084 0.000 0.991 371 E CA 0.874 57.248 56.400 -0.044 0.000 0.799 371 E CB -0.167 29.527 29.700 -0.010 0.000 0.748 371 E HN 0.346 nan 8.360 nan 0.000 0.449 372 M N 0.458 120.024 119.600 -0.057 0.000 2.132 372 M HA -0.116 4.335 4.480 -0.048 0.000 0.263 372 M C 2.244 178.425 176.300 -0.199 0.000 1.065 372 M CA 0.943 56.193 55.300 -0.082 0.000 1.122 372 M CB -0.190 32.448 32.600 0.063 0.000 1.365 372 M HN 0.090 nan 8.290 nan 0.000 0.411 373 I N 0.765 121.269 120.570 -0.111 0.000 2.208 373 I HA -0.231 3.910 4.170 -0.048 0.000 0.245 373 I C 2.128 178.153 176.117 -0.153 0.000 1.097 373 I CA 1.723 62.959 61.300 -0.106 0.000 1.363 373 I CB -1.543 36.421 38.000 -0.059 0.000 1.051 373 I HN 0.400 nan 8.210 nan 0.000 0.413 374 E N 0.489 120.600 120.200 -0.148 0.000 2.049 374 E HA -0.253 4.068 4.350 -0.048 0.000 0.198 374 E C 2.204 178.673 176.600 -0.218 0.000 1.007 374 E CA 1.179 57.492 56.400 -0.144 0.000 0.809 374 E CB -0.136 29.496 29.700 -0.113 0.000 0.749 374 E HN 0.494 nan 8.360 nan 0.000 0.450 375 Q N 0.477 120.061 119.800 -0.360 0.000 2.029 375 Q HA -0.224 4.087 4.340 -0.048 0.000 0.209 375 Q C 2.405 178.086 176.000 -0.531 0.000 0.999 375 Q CA 1.436 56.891 55.803 -0.579 0.000 0.857 375 Q CB -0.579 27.410 28.738 -1.248 0.000 0.926 375 Q HN 0.423 nan 8.270 nan 0.000 0.415 376 I N 0.865 121.109 120.570 -0.543 0.000 2.118 376 I HA -0.356 3.785 4.170 -0.048 0.000 0.241 376 I C 1.949 178.002 176.117 -0.106 0.000 1.070 376 I CA 1.614 62.795 61.300 -0.198 0.000 1.327 376 I CB -0.460 37.493 38.000 -0.080 0.000 1.034 376 I HN 0.322 nan 8.210 nan 0.000 0.405 377 N N 0.458 119.089 118.700 -0.113 0.000 2.188 377 N HA -0.102 4.609 4.740 -0.048 0.000 0.184 377 N C 1.873 177.343 175.510 -0.067 0.000 1.018 377 N CA 0.984 53.991 53.050 -0.072 0.000 0.858 377 N CB -0.170 38.278 38.487 -0.066 0.000 0.989 377 N HN 0.334 nan 8.380 nan 0.000 0.426 378 A N 0.990 123.754 122.820 -0.093 0.000 2.070 378 A HA -0.023 4.269 4.320 -0.048 0.000 0.220 378 A C 0.809 178.365 177.584 -0.047 0.000 1.159 378 A CA 0.567 52.562 52.037 -0.071 0.000 0.656 378 A CB -0.372 18.575 19.000 -0.088 0.000 0.800 378 A HN 0.052 nan 8.150 nan 0.000 0.453 379 V N 2.661 122.550 119.914 -0.041 0.000 2.485 379 V HA 0.043 4.134 4.120 -0.048 0.000 0.287 379 V C 0.066 176.153 176.094 -0.012 0.000 1.022 379 V CA -0.172 62.121 62.300 -0.012 0.000 1.067 379 V CB 0.396 32.228 31.823 0.015 0.000 0.967 379 V HN 0.515 nan 8.190 nan 0.000 0.479 380 Q N 3.810 123.604 119.800 -0.010 0.000 2.260 380 Q HA 0.224 4.535 4.340 -0.048 0.000 0.242 380 Q C 1.167 177.162 176.000 -0.009 0.000 0.932 380 Q CA -0.476 55.321 55.803 -0.011 0.000 0.891 380 Q CB 1.159 29.890 28.738 -0.011 0.000 1.222 380 Q HN 0.603 nan 8.270 nan 0.000 0.453 381 K N 1.466 121.860 120.400 -0.009 0.000 2.152 381 K HA -0.221 4.071 4.320 -0.048 0.000 0.206 381 K C 1.456 178.050 176.600 -0.011 0.000 1.048 381 K CA 1.493 57.775 56.287 -0.009 0.000 0.933 381 K CB 0.284 32.779 32.500 -0.009 0.000 0.721 381 K HN 0.561 nan 8.250 nan 0.000 0.447 382 Q N -0.057 119.737 119.800 -0.011 0.000 2.432 382 Q HA -0.081 4.230 4.340 -0.048 0.000 0.205 382 Q C 0.945 176.937 176.000 -0.013 0.000 0.945 382 Q CA 0.498 56.294 55.803 -0.012 0.000 0.924 382 Q CB 0.370 29.101 28.738 -0.011 0.000 1.016 382 Q HN 0.309 nan 8.270 nan 0.000 0.503 383 D N -0.302 120.091 120.400 -0.011 0.000 2.117 383 D HA -0.142 4.469 4.640 -0.048 0.000 0.197 383 D C 1.841 178.132 176.300 -0.015 0.000 0.987 383 D CA 1.133 55.127 54.000 -0.010 0.000 0.829 383 D CB 0.165 40.963 40.800 -0.004 0.000 0.961 383 D HN 0.133 nan 8.370 nan 0.000 0.460 384 V N 1.065 120.969 119.914 -0.016 0.000 2.270 384 V HA -0.202 3.889 4.120 -0.048 0.000 0.245 384 V C 2.596 178.672 176.094 -0.030 0.000 1.043 384 V CA 1.555 63.840 62.300 -0.024 0.000 1.014 384 V CB -0.661 31.150 31.823 -0.021 0.000 0.645 384 V HN 0.110 nan 8.190 nan 0.000 0.447 385 S N -0.010 115.674 115.700 -0.025 0.000 2.359 385 S HA -0.260 4.182 4.470 -0.048 0.000 0.223 385 S C 2.182 176.764 174.600 -0.029 0.000 1.039 385 S CA 1.801 59.984 58.200 -0.027 0.000 1.042 385 S CB -0.500 62.688 63.200 -0.021 0.000 0.915 385 S HN 0.473 nan 8.310 nan 0.000 0.439 386 R N 1.032 121.518 120.500 -0.025 0.000 2.105 386 R HA -0.072 4.239 4.340 -0.048 0.000 0.239 386 R C 2.207 178.489 176.300 -0.030 0.000 1.135 386 R CA 1.199 57.284 56.100 -0.024 0.000 0.967 386 R CB -0.863 29.425 30.300 -0.019 0.000 0.861 386 R HN 0.421 nan 8.270 nan 0.000 0.442 387 L N 0.872 122.075 121.223 -0.034 0.000 2.044 387 L HA 0.033 4.344 4.340 -0.048 0.000 0.205 387 L C 2.418 179.254 176.870 -0.055 0.000 1.075 387 L CA 2.154 56.969 54.840 -0.042 0.000 0.747 387 L CB -0.848 41.185 42.059 -0.043 0.000 0.903 387 L HN 0.198 nan 8.230 nan 0.000 0.435 388 A N -0.825 121.959 122.820 -0.061 0.000 1.978 388 A HA -0.269 4.022 4.320 -0.048 0.000 0.220 388 A C 2.436 179.975 177.584 -0.076 0.000 1.170 388 A CA 2.008 53.997 52.037 -0.080 0.000 0.636 388 A CB -0.583 18.372 19.000 -0.075 0.000 0.810 388 A HN 0.501 nan 8.150 nan 0.000 0.448 389 K N -0.461 119.907 120.400 -0.054 0.000 2.103 389 K HA 0.033 4.324 4.320 -0.048 0.000 0.204 389 K C 1.739 178.315 176.600 -0.040 0.000 1.052 389 K CA 1.161 57.422 56.287 -0.044 0.000 0.945 389 K CB -0.218 32.263 32.500 -0.032 0.000 0.722 389 K HN 0.542 nan 8.250 nan 0.000 0.443 390 I N 0.823 121.369 120.570 -0.041 0.000 2.233 390 I HA -0.263 3.879 4.170 -0.048 0.000 0.243 390 I C 2.061 178.151 176.117 -0.045 0.000 1.093 390 I CA 1.065 62.342 61.300 -0.038 0.000 1.380 390 I CB -0.170 37.807 38.000 -0.037 0.000 1.067 390 I HN 0.131 nan 8.210 nan 0.000 0.413 391 L N 0.148 121.336 121.223 -0.058 0.000 2.095 391 L HA -0.092 4.219 4.340 -0.048 0.000 0.204 391 L C 2.230 179.081 176.870 -0.032 0.000 1.080 391 L CA 1.029 55.832 54.840 -0.061 0.000 0.759 391 L CB -0.386 41.627 42.059 -0.077 0.000 0.914 391 L HN 0.228 nan 8.230 nan 0.000 0.439 392 L N -0.864 120.293 121.223 -0.110 0.000 2.599 392 L HA 0.007 4.318 4.340 -0.048 0.000 0.230 392 L C 2.148 179.012 176.870 -0.011 0.000 1.141 392 L CA 0.059 54.774 54.840 -0.208 0.000 0.877 392 L CB -0.167 41.700 42.059 -0.319 0.000 1.009 392 L HN 0.160 nan 8.230 nan 0.000 0.447 393 S N -0.097 115.618 115.700 0.026 0.000 2.421 393 S HA 0.166 4.607 4.470 -0.048 0.000 0.224 393 S C 1.311 175.955 174.600 0.073 0.000 1.035 393 S CA 0.234 58.455 58.200 0.035 0.000 0.953 393 S CB 0.059 63.259 63.200 -0.001 0.000 0.810 393 S HN 0.412 nan 8.310 nan 0.000 0.497 394 A N 1.825 124.692 122.820 0.077 0.000 2.577 394 A HA 0.252 4.544 4.320 -0.048 0.000 0.233 394 A C 0.592 178.200 177.584 0.041 0.000 1.076 394 A CA 0.084 52.145 52.037 0.039 0.000 0.767 394 A CB -0.067 18.914 19.000 -0.031 0.000 1.017 394 A HN 0.282 nan 8.150 nan 0.000 0.511 395 S N 2.398 118.103 115.700 0.009 0.000 2.481 395 S HA 0.419 4.861 4.470 -0.048 0.000 0.276 395 S C -1.962 172.602 174.600 -0.060 0.000 1.247 395 S CA -1.272 56.917 58.200 -0.019 0.000 1.053 395 S CB 0.165 63.365 63.200 0.000 0.000 0.925 395 S HN 0.589 nan 8.310 nan 0.000 0.491 396 P HA 0.206 nan 4.420 nan 0.000 0.277 396 P C -0.631 176.553 177.300 -0.193 0.000 1.240 396 P CA -0.537 62.321 63.100 -0.403 0.000 0.798 396 P CB 0.920 32.110 31.700 -0.850 0.000 0.979 397 S N 2.007 117.603 115.700 -0.173 0.000 2.601 397 S HA 0.579 5.021 4.470 -0.048 0.000 0.271 397 S C 0.181 174.666 174.600 -0.193 0.000 1.305 397 S CA -0.645 57.405 58.200 -0.250 0.000 1.022 397 S CB 0.255 63.183 63.200 -0.453 0.000 0.940 397 S HN 0.368 nan 8.310 nan 0.000 0.525 398 I N 1.246 121.722 120.570 -0.157 0.000 2.582 398 I HA 0.466 4.607 4.170 -0.048 0.000 0.292 398 I C -0.299 175.763 176.117 -0.091 0.000 1.066 398 I CA -0.445 60.785 61.300 -0.117 0.000 1.053 398 I CB 2.362 40.302 38.000 -0.099 0.000 1.241 398 I HN 0.695 nan 8.210 nan 0.000 0.421 399 S N 5.833 121.489 115.700 -0.072 0.000 2.536 399 S HA 0.894 5.335 4.470 -0.048 0.000 0.298 399 S C -1.354 173.229 174.600 -0.028 0.000 1.083 399 S CA -0.445 57.729 58.200 -0.042 0.000 0.995 399 S CB 1.559 64.744 63.200 -0.026 0.000 1.058 399 S HN 0.467 nan 8.310 nan 0.000 0.488 400 L N 4.501 125.720 121.223 -0.007 0.000 2.592 400 L HA 0.672 4.983 4.340 -0.048 0.000 0.258 400 L C -2.060 174.830 176.870 0.032 0.000 0.926 400 L CA -0.253 54.590 54.840 0.006 0.000 0.885 400 L CB 1.721 43.761 42.059 -0.031 0.000 1.380 400 L HN 0.747 nan 8.230 nan 0.000 0.415 401 I N 4.422 125.040 120.570 0.081 0.000 2.499 401 I HA 0.622 4.764 4.170 -0.048 0.000 0.288 401 I C -1.032 175.144 176.117 0.098 0.000 1.048 401 I CA -0.495 60.866 61.300 0.102 0.000 1.062 401 I CB 1.931 40.035 38.000 0.173 0.000 1.238 401 I HN 0.816 nan 8.210 nan 0.000 0.426 402 N N 4.132 122.842 118.700 0.016 0.000 3.364 402 N HA 0.507 5.218 4.740 -0.048 0.000 0.294 402 N C -0.010 175.415 175.510 -0.142 0.000 1.562 402 N CA -0.490 52.497 53.050 -0.105 0.000 0.862 402 N CB 0.775 39.083 38.487 -0.300 0.000 1.691 402 N HN 0.398 nan 8.380 nan 0.000 0.572 403 A N 0.165 122.769 122.820 -0.360 0.000 1.840 403 A HA -0.103 4.189 4.320 -0.048 0.000 0.214 403 A C 1.465 178.982 177.584 -0.112 0.000 1.198 403 A CA 1.594 53.547 52.037 -0.139 0.000 0.608 403 A CB -1.449 17.528 19.000 -0.037 0.000 0.839 403 A HN 0.835 nan 8.150 nan 0.000 0.443 404 N N -1.354 117.249 118.700 -0.161 0.000 2.459 404 N HA 0.173 4.884 4.740 -0.048 0.000 0.181 404 N C 1.141 176.604 175.510 -0.079 0.000 1.046 404 N CA 0.814 53.807 53.050 -0.095 0.000 0.904 404 N CB -0.232 38.199 38.487 -0.094 0.000 0.964 404 N HN 0.688 nan 8.380 nan 0.000 0.444 405 G N 1.272 110.015 108.800 -0.095 0.000 2.166 405 G HA2 -0.337 3.594 3.960 -0.048 0.000 0.260 405 G HA3 -0.337 3.594 3.960 -0.048 0.000 0.260 405 G C -0.349 174.516 174.900 -0.058 0.000 0.986 405 G CA 0.733 45.794 45.100 -0.065 0.000 0.683 405 G HN 0.779 nan 8.290 nan 0.000 0.527 406 E N -0.058 120.100 120.200 -0.069 0.000 2.207 406 E HA 0.708 5.030 4.350 -0.048 0.000 0.270 406 E C -0.032 176.529 176.600 -0.064 0.000 0.927 406 E CA -1.447 54.919 56.400 -0.057 0.000 0.799 406 E CB 1.491 31.160 29.700 -0.050 0.000 1.172 406 E HN 0.072 nan 8.360 nan 0.000 0.404 407 L N 3.185 124.376 121.223 -0.054 0.000 2.483 407 L HA 0.117 4.429 4.340 -0.048 0.000 0.276 407 L C -1.304 175.530 176.870 -0.061 0.000 1.213 407 L CA -0.623 54.183 54.840 -0.057 0.000 0.843 407 L CB -0.545 41.486 42.059 -0.046 0.000 1.107 407 L HN 0.656 nan 8.230 nan 0.000 0.487 408 P HA 0.084 nan 4.420 nan 0.000 0.331 408 P C -0.619 176.642 177.300 -0.065 0.000 1.426 408 P CA 0.122 63.172 63.100 -0.083 0.000 0.880 408 P CB 0.475 32.105 31.700 -0.117 0.000 2.175 409 K N -0.760 119.591 120.400 -0.082 0.000 2.961 409 K HA 0.520 4.812 4.320 -0.048 0.000 0.187 409 K C -0.348 176.244 176.600 -0.013 0.000 1.110 409 K CA -0.139 56.130 56.287 -0.029 0.000 0.968 409 K CB 0.048 32.550 32.500 0.002 0.000 1.287 409 K HN 0.318 nan 8.250 nan 0.000 0.578 410 A N 1.724 124.533 122.820 -0.018 0.000 3.257 410 A HA 0.415 4.706 4.320 -0.048 0.000 0.308 410 A C 0.209 177.812 177.584 0.033 0.000 1.175 410 A CA -0.222 51.821 52.037 0.011 0.000 1.018 410 A CB -0.398 18.582 19.000 -0.034 0.000 1.088 410 A HN 0.559 nan 8.150 nan 0.000 0.567 411 L N -0.630 120.629 121.223 0.061 0.000 3.154 411 L HA 0.467 4.778 4.340 -0.048 0.000 0.280 411 L C 0.312 177.225 176.870 0.071 0.000 1.134 411 L CA 0.337 55.205 54.840 0.047 0.000 1.037 411 L CB 0.418 42.493 42.059 0.027 0.000 1.571 411 L HN 0.539 nan 8.230 nan 0.000 0.576 412 I N -1.236 119.400 120.570 0.111 0.000 2.910 412 I HA 0.278 4.419 4.170 -0.048 0.000 0.310 412 I C -0.354 175.876 176.117 0.188 0.000 1.043 412 I CA -0.615 60.757 61.300 0.120 0.000 1.053 412 I CB 2.143 40.196 38.000 0.088 0.000 1.242 412 I HN 0.003 nan 8.210 nan 0.000 0.452 413 H N 5.729 124.806 119.070 0.012 0.000 2.421 413 H HA 0.516 5.043 4.556 -0.048 0.000 0.241 413 H C -1.493 173.762 175.328 -0.122 0.000 1.428 413 H CA -0.221 55.804 56.048 -0.038 0.000 1.136 413 H CB -0.151 29.598 29.762 -0.022 0.000 1.612 413 H HN 0.292 nan 8.280 nan 0.000 0.537 414 L N 1.113 122.186 121.223 -0.250 0.000 2.334 414 L HA 0.517 4.829 4.340 -0.048 0.000 0.276 414 L C -0.075 176.477 176.870 -0.531 0.000 1.014 414 L CA -0.460 54.194 54.840 -0.310 0.000 0.815 414 L CB 2.025 44.004 42.059 -0.134 0.000 1.268 414 L HN 0.461 nan 8.230 nan 0.000 0.428 415 E N 0.000 119.943 120.200 -0.428 0.000 2.725 415 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 415 E CA 0.000 56.158 56.400 -0.403 0.000 0.976 415 E CB 0.000 29.375 29.700 -0.542 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440