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 3egj_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMYALTNCK IYTGNDVLVK HAVIINGDKI EAVCPIESLP SEMNVVDLNG DATA SEQUENCE ANLSPGFIDL QLNGCGGVMF NDEITAETID TMHKANLKSG CTSFLPTLIT DATA SEQUENCE SSDENMRQAI AAAREYQAKY PNQSLGLHLE GPXXXXXXXX XXXXXXXXXX DATA SEQUENCE DDTMIDTICA NSDVIAKVTL APENNKPEHI EKLVKAGIVV SIGHTNATYS DATA SEQUENCE EARKSFESGI TFATHLFNAM TPMVGREPGV VGAIYDTPEV YAGIIADGFH DATA SEQUENCE VDYANIRIAH KIKGEKLVLV TDATAPAGAE MDYFIFVGKK VYYRDGKCVD DATA SEQUENCE ENGTLGGSAL TMIEAVQNTV EHVGIALDEA LRMATLYPAK AIGVDEKLGR DATA SEQUENCE IKKGMIANLT VFDRDFNVKA TVVNGQYEQ 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.534 175.510 0.039 0.000 1.280 -1 N CA 0.000 53.068 53.050 0.030 0.000 0.885 -1 N CB 0.000 38.508 38.487 0.034 0.000 1.341 0 A N 3.286 126.134 122.820 0.048 0.000 2.371 0 A HA 0.544 4.877 4.320 0.022 0.000 0.257 0 A C 0.346 177.989 177.584 0.099 0.000 1.089 0 A CA -0.138 51.934 52.037 0.059 0.000 0.794 0 A CB 0.311 19.341 19.000 0.051 0.000 1.029 0 A HN 0.654 nan 8.150 nan 0.000 0.488 1 M N 2.015 121.660 119.600 0.076 0.000 2.233 1 M HA 0.398 4.891 4.480 0.022 0.000 0.350 1 M C -0.323 176.058 176.300 0.134 0.000 1.176 1 M CA 0.163 55.504 55.300 0.068 0.000 1.150 1 M CB 0.377 32.978 32.600 0.002 0.000 1.530 1 M HN 0.790 nan 8.290 nan 0.000 0.459 2 Y N 0.181 120.476 120.300 -0.008 0.000 2.686 2 Y HA 0.954 5.518 4.550 0.023 0.000 0.330 2 Y C -1.101 174.789 175.900 -0.017 0.000 1.082 2 Y CA -1.510 56.578 58.100 -0.021 0.000 1.158 2 Y CB 1.180 39.619 38.460 -0.035 0.000 1.333 2 Y HN 0.679 nan 8.280 nan 0.000 0.519 3 A N 1.361 124.197 122.820 0.027 0.000 2.414 3 A HA 0.700 5.033 4.320 0.022 0.000 0.306 3 A C -1.710 175.892 177.584 0.029 0.000 1.054 3 A CA -0.934 51.064 52.037 -0.065 0.000 0.724 3 A CB 1.079 20.061 19.000 -0.029 0.000 1.267 3 A HN 0.769 nan 8.150 nan 0.000 0.418 4 L N 1.450 122.668 121.223 -0.009 0.000 2.292 4 L HA 0.678 5.031 4.340 0.022 0.000 0.284 4 L C 0.525 177.409 176.870 0.023 0.000 1.065 4 L CA -0.079 54.789 54.840 0.047 0.000 0.806 4 L CB 1.702 43.810 42.059 0.082 0.000 1.175 4 L HN 0.770 nan 8.230 nan 0.000 0.431 5 T N 2.027 116.594 114.554 0.021 0.000 2.864 5 T HA 0.339 4.702 4.350 0.022 0.000 0.299 5 T C -0.578 174.126 174.700 0.007 0.000 1.166 5 T CA -0.487 61.619 62.100 0.009 0.000 1.007 5 T CB 1.069 69.936 68.868 -0.001 0.000 1.219 5 T HN 0.676 nan 8.240 nan 0.000 0.506 6 N N 1.498 120.200 118.700 0.002 0.000 2.590 6 N HA -0.143 4.610 4.740 0.022 0.000 0.273 6 N C -0.802 174.702 175.510 -0.009 0.000 1.210 6 N CA 1.096 54.143 53.050 -0.004 0.000 0.676 6 N CB -1.752 36.731 38.487 -0.007 0.000 0.881 6 N HN 1.030 nan 8.380 nan 0.000 0.550 7 C N -0.347 118.944 119.300 -0.015 0.000 3.253 7 C HA 0.462 4.935 4.460 0.022 0.000 0.342 7 C C -0.086 174.873 174.990 -0.050 0.000 1.306 7 C CA -1.440 57.557 59.018 -0.034 0.000 1.207 7 C CB 1.156 28.883 27.740 -0.023 0.000 1.479 7 C HN 0.483 nan 8.230 nan 0.000 0.469 8 K N 0.857 121.212 120.400 -0.076 0.000 2.339 8 K HA 0.591 4.924 4.320 0.022 0.000 0.286 8 K C -0.878 175.641 176.600 -0.135 0.000 1.050 8 K CA 0.001 56.201 56.287 -0.144 0.000 0.956 8 K CB 0.473 32.891 32.500 -0.136 0.000 0.990 8 K HN 0.577 nan 8.250 nan 0.000 0.475 9 I N 4.577 125.023 120.570 -0.206 0.000 2.330 9 I HA 0.120 4.303 4.170 0.022 0.000 0.289 9 I C -0.690 175.271 176.117 -0.260 0.000 1.001 9 I CA -0.622 60.607 61.300 -0.119 0.000 1.193 9 I CB 0.627 38.585 38.000 -0.069 0.000 1.345 9 I HN 0.469 nan 8.210 nan 0.000 0.461 10 Y N 4.665 124.968 120.300 0.004 0.000 2.714 10 Y HA 0.079 4.642 4.550 0.020 0.000 0.333 10 Y C 1.920 177.841 175.900 0.034 0.000 1.220 10 Y CA -0.496 57.622 58.100 0.030 0.000 1.513 10 Y CB 0.347 38.855 38.460 0.081 0.000 1.435 10 Y HN 0.676 nan 8.280 nan 0.000 0.489 11 T N -2.211 112.384 114.554 0.068 0.000 3.007 11 T HA 0.082 4.445 4.350 0.022 0.000 0.270 11 T C 1.861 176.607 174.700 0.077 0.000 1.107 11 T CA 1.048 63.182 62.100 0.057 0.000 1.118 11 T CB -0.191 68.683 68.868 0.011 0.000 0.889 11 T HN 0.877 nan 8.240 nan 0.000 0.506 12 G N 1.181 110.041 108.800 0.099 0.000 2.254 12 G HA2 -0.279 3.695 3.960 0.022 0.000 0.225 12 G HA3 -0.279 3.695 3.960 0.022 0.000 0.225 12 G C 0.938 175.882 174.900 0.073 0.000 1.003 12 G CA 0.312 45.465 45.100 0.088 0.000 0.622 12 G HN 0.529 nan 8.290 nan 0.000 0.507 13 N N 1.065 119.796 118.700 0.052 0.000 2.482 13 N HA 0.223 4.976 4.740 0.022 0.000 0.179 13 N C 0.189 175.710 175.510 0.019 0.000 1.039 13 N CA 1.028 54.102 53.050 0.040 0.000 0.884 13 N CB 0.476 38.980 38.487 0.029 0.000 1.113 13 N HN 0.567 nan 8.380 nan 0.000 0.440 14 D N -0.328 120.065 120.400 -0.011 0.000 2.581 14 D HA 0.250 4.903 4.640 0.022 0.000 0.232 14 D C -0.874 175.360 176.300 -0.111 0.000 1.143 14 D CA -0.573 53.393 54.000 -0.057 0.000 0.881 14 D CB 3.304 44.052 40.800 -0.087 0.000 1.500 14 D HN -0.154 nan 8.370 nan 0.000 0.458 15 V N 0.243 120.051 119.914 -0.178 0.000 2.357 15 V HA 0.586 4.719 4.120 0.022 0.000 0.284 15 V C -1.023 174.869 176.094 -0.335 0.000 1.018 15 V CA -0.370 61.711 62.300 -0.365 0.000 0.841 15 V CB 0.686 32.184 31.823 -0.542 0.000 0.991 15 V HN 0.378 nan 8.190 nan 0.000 0.437 16 L N 5.885 126.892 121.223 -0.360 0.000 2.334 16 L HA 0.768 5.121 4.340 0.022 0.000 0.273 16 L C -0.512 176.209 176.870 -0.248 0.000 1.013 16 L CA -0.928 53.694 54.840 -0.363 0.000 0.816 16 L CB 2.161 43.894 42.059 -0.542 0.000 1.278 16 L HN 0.473 nan 8.230 nan 0.000 0.431 17 V N 2.601 122.417 119.914 -0.163 0.000 2.680 17 V HA 0.333 4.466 4.120 0.022 0.000 0.309 17 V C 0.219 176.372 176.094 0.097 0.000 1.052 17 V CA -0.783 61.490 62.300 -0.046 0.000 0.908 17 V CB 1.815 33.605 31.823 -0.054 0.000 1.001 17 V HN 0.820 nan 8.190 nan 0.000 0.431 18 K N 3.298 123.742 120.400 0.073 0.000 3.148 18 K HA -0.223 4.110 4.320 0.022 0.000 0.267 18 K C -1.040 175.641 176.600 0.136 0.000 0.996 18 K CA 1.176 57.510 56.287 0.077 0.000 0.737 18 K CB -1.433 31.091 32.500 0.039 0.000 1.308 18 K HN 0.903 nan 8.250 nan 0.000 0.470 19 H N -1.240 117.805 119.070 -0.043 0.000 2.855 19 H HA 0.839 5.408 4.556 0.022 0.000 0.363 19 H C -0.155 175.152 175.328 -0.035 0.000 1.185 19 H CA 0.189 56.213 56.048 -0.039 0.000 1.174 19 H CB 2.047 31.782 29.762 -0.045 0.000 1.857 19 H HN 0.448 nan 8.280 nan 0.000 0.565 20 A N 0.515 123.371 122.820 0.060 0.000 2.479 20 A HA 0.655 4.988 4.320 0.022 0.000 0.296 20 A C -1.276 176.323 177.584 0.024 0.000 1.121 20 A CA -0.575 51.476 52.037 0.023 0.000 0.743 20 A CB 1.497 20.487 19.000 -0.017 0.000 1.323 20 A HN 0.566 nan 8.150 nan 0.000 0.415 21 V N 1.520 121.433 119.914 -0.001 0.000 2.487 21 V HA 0.736 4.869 4.120 0.022 0.000 0.298 21 V C -0.607 175.438 176.094 -0.081 0.000 1.028 21 V CA -0.582 61.704 62.300 -0.023 0.000 0.860 21 V CB 1.046 32.863 31.823 -0.009 0.000 0.991 21 V HN 1.224 nan 8.190 nan 0.000 0.427 22 I N 6.179 126.694 120.570 -0.092 0.000 2.353 22 I HA 0.662 4.845 4.170 0.022 0.000 0.293 22 I C -0.777 175.222 176.117 -0.197 0.000 0.992 22 I CA -0.124 61.086 61.300 -0.150 0.000 1.268 22 I CB 1.192 39.134 38.000 -0.096 0.000 1.387 22 I HN 0.634 nan 8.210 nan 0.000 0.478 23 I N 7.138 127.487 120.570 -0.369 0.000 2.377 23 I HA 0.371 4.554 4.170 0.022 0.000 0.293 23 I C -0.337 175.633 176.117 -0.246 0.000 0.987 23 I CA -0.398 60.687 61.300 -0.358 0.000 1.185 23 I CB 1.466 39.105 38.000 -0.601 0.000 1.341 23 I HN 0.729 nan 8.210 nan 0.000 0.455 24 N N 5.261 123.900 118.700 -0.100 0.000 2.549 24 N HA 0.455 5.208 4.740 0.022 0.000 0.281 24 N C 0.025 175.542 175.510 0.012 0.000 1.084 24 N CA 0.231 53.266 53.050 -0.025 0.000 0.862 24 N CB 1.523 39.997 38.487 -0.021 0.000 1.333 24 N HN 0.899 nan 8.380 nan 0.000 0.523 25 G N 4.079 112.908 108.800 0.049 0.000 2.509 25 G HA2 -0.321 3.652 3.960 0.022 0.000 0.256 25 G HA3 -0.321 3.652 3.960 0.022 0.000 0.256 25 G C 0.032 174.971 174.900 0.065 0.000 1.152 25 G CA 0.602 45.735 45.100 0.054 0.000 0.951 25 G HN 0.744 nan 8.290 nan 0.000 0.559 26 D N 1.085 121.514 120.400 0.048 0.000 2.388 26 D HA 0.315 4.968 4.640 0.022 0.000 0.221 26 D C 0.620 176.939 176.300 0.033 0.000 1.133 26 D CA 0.346 54.377 54.000 0.051 0.000 0.831 26 D CB 0.226 41.054 40.800 0.046 0.000 0.962 26 D HN 0.617 nan 8.370 nan 0.000 0.502 27 K N 0.041 120.451 120.400 0.017 0.000 2.318 27 K HA 0.448 4.781 4.320 0.022 0.000 0.249 27 K C -0.592 175.997 176.600 -0.018 0.000 0.942 27 K CA -1.115 55.174 56.287 0.004 0.000 0.808 27 K CB 2.284 34.787 32.500 0.005 0.000 1.189 27 K HN -0.144 nan 8.250 nan 0.000 0.428 28 I N 2.452 123.012 120.570 -0.017 0.000 2.618 28 I HA -0.103 4.080 4.170 0.022 0.000 0.284 28 I C 1.566 177.665 176.117 -0.029 0.000 1.146 28 I CA 0.758 62.038 61.300 -0.032 0.000 1.425 28 I CB 0.437 38.428 38.000 -0.015 0.000 1.383 28 I HN 0.666 nan 8.210 nan 0.000 0.562 29 E N 4.558 124.731 120.200 -0.044 0.000 2.162 29 E HA 0.341 4.704 4.350 0.022 0.000 0.193 29 E C 0.001 176.587 176.600 -0.023 0.000 0.953 29 E CA 0.404 56.785 56.400 -0.032 0.000 0.849 29 E CB 0.727 30.402 29.700 -0.040 0.000 0.810 29 E HN 0.712 nan 8.360 nan 0.000 0.470 30 A N -0.092 122.711 122.820 -0.028 0.000 2.610 30 A HA 0.547 4.880 4.320 0.022 0.000 0.291 30 A C -1.488 176.092 177.584 -0.007 0.000 1.086 30 A CA -0.537 51.493 52.037 -0.013 0.000 0.677 30 A CB 1.740 20.731 19.000 -0.015 0.000 1.278 30 A HN -0.089 nan 8.150 nan 0.000 0.414 31 V N 1.036 120.961 119.914 0.019 0.000 2.380 31 V HA 0.543 4.676 4.120 0.022 0.000 0.286 31 V C -0.140 176.012 176.094 0.095 0.000 1.015 31 V CA -0.271 62.059 62.300 0.050 0.000 0.834 31 V CB 0.394 32.247 31.823 0.050 0.000 1.009 31 V HN 1.569 nan 8.190 nan 0.000 0.428 32 C N 4.058 123.398 119.300 0.066 0.000 3.154 32 C HA 0.878 5.351 4.460 0.022 0.000 0.312 32 C C -3.060 171.754 174.990 -0.293 0.000 1.349 32 C CA -2.562 56.447 59.018 -0.013 0.000 1.518 32 C CB 2.330 30.040 27.740 -0.051 0.000 1.934 32 C HN 0.568 nan 8.230 nan 0.000 0.462 33 P HA 0.160 nan 4.420 nan 0.000 0.267 33 P C 1.147 178.240 177.300 -0.345 0.000 1.205 33 P CA 0.239 62.812 63.100 -0.877 0.000 0.765 33 P CB 0.256 31.591 31.700 -0.608 0.000 0.828 34 I N 2.709 123.137 120.570 -0.237 0.000 2.244 34 I HA -0.384 3.799 4.170 0.022 0.000 0.252 34 I C 1.077 177.136 176.117 -0.096 0.000 1.062 34 I CA 1.927 63.158 61.300 -0.115 0.000 1.342 34 I CB 0.056 38.016 38.000 -0.067 0.000 1.031 34 I HN 0.396 nan 8.210 nan 0.000 0.433 35 E N -0.054 120.082 120.200 -0.106 0.000 2.526 35 E HA -0.038 4.325 4.350 0.022 0.000 0.198 35 E C 1.501 178.060 176.600 -0.069 0.000 1.091 35 E CA 0.505 56.860 56.400 -0.074 0.000 0.880 35 E CB 0.024 29.685 29.700 -0.065 0.000 0.873 35 E HN 0.345 nan 8.360 nan 0.000 0.527 36 S N -0.137 115.514 115.700 -0.081 0.000 2.526 36 S HA 0.142 4.625 4.470 0.022 0.000 0.220 36 S C 0.224 174.793 174.600 -0.051 0.000 1.017 36 S CA -0.431 57.729 58.200 -0.065 0.000 0.930 36 S CB 0.384 63.538 63.200 -0.078 0.000 0.856 36 S HN 0.109 nan 8.310 nan 0.000 0.497 37 L N 3.845 125.037 121.223 -0.050 0.000 2.513 37 L HA 0.262 4.615 4.340 0.022 0.000 0.272 37 L C -2.165 174.688 176.870 -0.027 0.000 1.187 37 L CA -1.985 52.832 54.840 -0.037 0.000 0.895 37 L CB -1.089 40.950 42.059 -0.033 0.000 1.147 37 L HN 0.017 nan 8.230 nan 0.000 0.483 38 P HA -0.022 nan 4.420 nan 0.000 0.263 38 P C 0.920 178.212 177.300 -0.013 0.000 1.162 38 P CA 0.215 63.306 63.100 -0.015 0.000 0.758 38 P CB 0.354 32.048 31.700 -0.011 0.000 0.773 39 S N 2.244 117.937 115.700 -0.013 0.000 2.389 39 S HA -0.257 4.226 4.470 0.022 0.000 0.231 39 S C 0.936 175.531 174.600 -0.009 0.000 1.052 39 S CA 1.945 60.139 58.200 -0.011 0.000 1.053 39 S CB -0.649 62.545 63.200 -0.010 0.000 0.886 39 S HN 0.794 nan 8.310 nan 0.000 0.456 40 E N 0.165 120.362 120.200 -0.006 0.000 2.939 40 E HA 0.435 4.798 4.350 0.022 0.000 0.215 40 E C -0.280 176.321 176.600 0.002 0.000 1.025 40 E CA -0.379 56.019 56.400 -0.003 0.000 1.259 40 E CB -0.100 29.599 29.700 -0.003 0.000 1.228 40 E HN 0.517 nan 8.360 nan 0.000 0.443 41 M N 1.827 121.429 119.600 0.004 0.000 2.101 41 M HA 0.343 4.836 4.480 0.022 0.000 0.340 41 M C -1.156 175.158 176.300 0.023 0.000 1.057 41 M CA -0.507 54.802 55.300 0.016 0.000 0.984 41 M CB 0.958 33.564 32.600 0.010 0.000 1.560 41 M HN -0.161 nan 8.290 nan 0.000 0.435 42 N N 3.840 122.561 118.700 0.035 0.000 2.458 42 N HA 0.248 5.001 4.740 0.022 0.000 0.258 42 N C -0.760 174.784 175.510 0.056 0.000 1.219 42 N CA 0.066 53.132 53.050 0.026 0.000 0.902 42 N CB 0.975 39.465 38.487 0.005 0.000 1.076 42 N HN 0.602 nan 8.380 nan 0.000 0.455 43 V N -0.617 119.309 119.914 0.020 0.000 2.769 43 V HA 0.603 4.736 4.120 0.022 0.000 0.312 43 V C -0.211 175.874 176.094 -0.017 0.000 1.061 43 V CA -0.920 61.398 62.300 0.029 0.000 0.931 43 V CB 1.946 33.775 31.823 0.011 0.000 1.010 43 V HN 0.204 nan 8.190 nan 0.000 0.433 44 V N 3.339 123.243 119.914 -0.017 0.000 2.333 44 V HA 0.361 4.494 4.120 0.022 0.000 0.274 44 V C -0.167 175.899 176.094 -0.048 0.000 1.028 44 V CA -0.093 62.141 62.300 -0.110 0.000 0.851 44 V CB 1.049 32.694 31.823 -0.296 0.000 1.000 44 V HN 1.037 nan 8.190 nan 0.000 0.456 45 D N 4.876 125.250 120.400 -0.043 0.000 2.352 45 D HA 0.191 4.844 4.640 0.022 0.000 0.245 45 D C 0.769 177.070 176.300 0.002 0.000 1.224 45 D CA -0.050 53.941 54.000 -0.015 0.000 0.879 45 D CB 1.289 42.078 40.800 -0.017 0.000 1.057 45 D HN 0.463 nan 8.370 nan 0.000 0.491 46 L N 3.451 124.686 121.223 0.019 0.000 2.591 46 L HA 0.042 4.396 4.340 0.022 0.000 0.228 46 L C 0.814 177.693 176.870 0.014 0.000 1.133 46 L CA -0.129 54.735 54.840 0.041 0.000 0.880 46 L CB -0.619 41.472 42.059 0.053 0.000 1.033 46 L HN 0.492 nan 8.230 nan 0.000 0.450 47 N N 1.351 120.053 118.700 0.002 0.000 2.756 47 N HA -0.191 4.562 4.740 0.022 0.000 0.248 47 N C 0.811 176.311 175.510 -0.018 0.000 1.062 47 N CA 0.877 53.924 53.050 -0.006 0.000 0.696 47 N CB -1.144 37.343 38.487 0.000 0.000 0.946 47 N HN 0.555 nan 8.380 nan 0.000 0.548 48 G N -2.067 106.718 108.800 -0.024 0.000 2.168 48 G HA2 -0.037 3.936 3.960 0.022 0.000 0.257 48 G HA3 -0.037 3.936 3.960 0.022 0.000 0.257 48 G C 0.510 175.371 174.900 -0.065 0.000 0.997 48 G CA 1.000 46.077 45.100 -0.038 0.000 0.708 48 G HN 1.393 nan 8.290 nan 0.000 0.520 49 A N -0.527 122.249 122.820 -0.073 0.000 2.259 49 A HA 0.688 5.021 4.320 0.022 0.000 0.278 49 A C 0.574 178.037 177.584 -0.201 0.000 1.107 49 A CA -0.354 51.599 52.037 -0.140 0.000 0.828 49 A CB 0.376 19.309 19.000 -0.111 0.000 1.111 49 A HN 0.356 nan 8.150 nan 0.000 0.498 50 N N -0.527 117.919 118.700 -0.422 0.000 2.524 50 N HA 0.451 5.204 4.740 0.022 0.000 0.283 50 N C -1.266 174.051 175.510 -0.321 0.000 1.142 50 N CA -0.204 52.580 53.050 -0.444 0.000 0.984 50 N CB 1.579 39.496 38.487 -0.949 0.000 1.155 50 N HN 0.453 nan 8.380 nan 0.000 0.467 51 L N 1.071 122.284 121.223 -0.016 0.000 2.376 51 L HA 0.472 4.825 4.340 0.022 0.000 0.275 51 L C -0.313 176.696 176.870 0.232 0.000 0.987 51 L CA -0.278 54.621 54.840 0.099 0.000 0.828 51 L CB 1.264 43.364 42.059 0.070 0.000 1.249 51 L HN 0.694 nan 8.230 nan 0.000 0.409 52 S N 4.205 120.056 115.700 0.252 0.000 2.667 52 S HA 0.854 5.337 4.470 0.022 0.000 0.292 52 S C -2.984 171.681 174.600 0.108 0.000 1.126 52 S CA -1.674 56.674 58.200 0.246 0.000 0.881 52 S CB 1.919 65.339 63.200 0.367 0.000 1.132 52 S HN 0.413 nan 8.310 nan 0.000 0.492 53 P HA 0.253 nan 4.420 nan 0.000 0.268 53 P C 0.240 177.499 177.300 -0.068 0.000 1.208 53 P CA 0.205 63.326 63.100 0.035 0.000 0.777 53 P CB 0.037 31.777 31.700 0.066 0.000 0.875 54 G N 1.603 110.325 108.800 -0.130 0.000 2.491 54 G HA2 0.288 4.261 3.960 0.022 0.000 0.242 54 G HA3 0.288 4.261 3.960 0.022 0.000 0.242 54 G C -0.614 174.181 174.900 -0.176 0.000 1.266 54 G CA -0.305 44.608 45.100 -0.311 0.000 0.844 54 G HN 0.223 nan 8.290 nan 0.000 0.571 55 F N -0.056 119.891 119.950 -0.006 0.000 2.410 55 F HA 0.463 5.001 4.527 0.019 0.000 0.334 55 F C 0.886 176.703 175.800 0.028 0.000 1.134 55 F CA -1.004 56.991 58.000 -0.009 0.000 1.227 55 F CB 0.741 39.714 39.000 -0.044 0.000 1.194 55 F HN 0.124 nan 8.300 nan 0.000 0.571 56 I N 1.712 122.431 120.570 0.248 0.000 2.439 56 I HA 0.188 4.371 4.170 0.022 0.000 0.283 56 I C -1.212 175.002 176.117 0.161 0.000 1.023 56 I CA -0.607 60.795 61.300 0.171 0.000 1.100 56 I CB 1.695 39.769 38.000 0.124 0.000 1.238 56 I HN 0.445 nan 8.210 nan 0.000 0.445 57 D N 7.121 127.626 120.400 0.173 0.000 2.453 57 D HA 0.351 5.004 4.640 0.022 0.000 0.238 57 D C 0.282 176.677 176.300 0.158 0.000 1.088 57 D CA -0.377 53.714 54.000 0.152 0.000 0.854 57 D CB 1.340 42.215 40.800 0.126 0.000 1.076 57 D HN 0.436 nan 8.370 nan 0.000 0.533 58 L N 2.283 123.578 121.223 0.120 0.000 2.612 58 L HA 0.221 4.574 4.340 0.022 0.000 0.230 58 L C 0.828 177.801 176.870 0.171 0.000 1.140 58 L CA 0.194 55.075 54.840 0.068 0.000 0.896 58 L CB -0.132 41.880 42.059 -0.078 0.000 1.065 58 L HN 0.421 nan 8.230 nan 0.000 0.447 59 Q N 1.392 121.304 119.800 0.187 0.000 2.269 59 Q HA 0.507 4.860 4.340 0.022 0.000 0.263 59 Q C -1.917 174.159 176.000 0.125 0.000 0.983 59 Q CA -0.489 55.427 55.803 0.188 0.000 0.777 59 Q CB 2.382 31.236 28.738 0.193 0.000 1.273 59 Q HN 0.017 nan 8.270 nan 0.000 0.440 60 L N 4.343 125.629 121.223 0.106 0.000 2.639 60 L HA 0.411 4.764 4.340 0.022 0.000 0.264 60 L C -0.691 176.213 176.870 0.056 0.000 0.948 60 L CA -0.008 54.868 54.840 0.060 0.000 0.912 60 L CB 1.696 43.790 42.059 0.059 0.000 1.294 60 L HN 0.672 nan 8.230 nan 0.000 0.412 61 N N 2.446 121.163 118.700 0.028 0.000 2.368 61 N HA 0.294 5.047 4.740 0.022 0.000 0.178 61 N C 0.503 176.000 175.510 -0.023 0.000 1.021 61 N CA 0.886 53.961 53.050 0.042 0.000 0.875 61 N CB 1.013 39.515 38.487 0.025 0.000 1.020 61 N HN 0.655 nan 8.380 nan 0.000 0.433 62 G N -0.356 108.360 108.800 -0.140 0.000 2.649 62 G HA2 0.583 4.556 3.960 0.022 0.000 0.290 62 G HA3 0.583 4.556 3.960 0.022 0.000 0.290 62 G C -1.152 173.592 174.900 -0.259 0.000 1.426 62 G CA -0.292 44.688 45.100 -0.199 0.000 0.794 62 G HN 0.387 nan 8.290 nan 0.000 0.483 63 C N -3.525 115.613 119.300 -0.270 0.000 3.209 63 C HA 0.734 5.207 4.460 0.022 0.000 0.353 63 C C 1.227 176.072 174.990 -0.241 0.000 1.436 63 C CA 0.019 58.871 59.018 -0.278 0.000 1.186 63 C CB 0.954 28.537 27.740 -0.261 0.000 1.550 63 C HN 2.804 nan 8.230 nan 0.000 0.435 64 G N 0.165 108.837 108.800 -0.213 0.000 2.379 64 G HA2 0.280 4.253 3.960 0.022 0.000 0.297 64 G HA3 0.280 4.253 3.960 0.022 0.000 0.297 64 G C 1.801 176.607 174.900 -0.157 0.000 1.004 64 G CA 1.903 46.903 45.100 -0.166 0.000 0.921 64 G HN 3.256 nan 8.290 nan 0.000 0.511 65 G N -3.160 105.519 108.800 -0.200 0.000 2.267 65 G HA2 -0.011 3.962 3.960 0.022 0.000 0.257 65 G HA3 -0.011 3.962 3.960 0.022 0.000 0.257 65 G C 1.127 175.919 174.900 -0.181 0.000 0.998 65 G CA 1.541 46.530 45.100 -0.185 0.000 0.620 65 G HN 2.341 nan 8.290 nan 0.000 0.529 66 V N -2.227 117.587 119.914 -0.166 0.000 3.093 66 V HA 0.942 5.075 4.120 0.022 0.000 0.320 66 V C 0.151 176.162 176.094 -0.139 0.000 1.093 66 V CA -1.185 61.044 62.300 -0.119 0.000 1.016 66 V CB 1.898 33.687 31.823 -0.056 0.000 1.096 66 V HN 0.220 nan 8.190 nan 0.000 0.452 67 M N 2.330 121.891 119.600 -0.065 0.000 2.165 67 M HA 0.381 4.874 4.480 0.022 0.000 0.283 67 M C -0.139 176.209 176.300 0.080 0.000 0.978 67 M CA -0.721 54.553 55.300 -0.042 0.000 0.948 67 M CB 1.450 34.018 32.600 -0.054 0.000 1.599 67 M HN 0.958 nan 8.290 nan 0.000 0.450 68 F N 3.340 123.255 119.950 -0.059 0.000 2.154 68 F HA -0.205 4.335 4.527 0.022 0.000 0.301 68 F C 1.457 177.256 175.800 -0.002 0.000 1.087 68 F CA 2.045 60.034 58.000 -0.019 0.000 1.274 68 F CB -0.151 38.848 39.000 -0.001 0.000 1.009 68 F HN 0.697 nan 8.300 nan 0.000 0.485 69 N N 0.196 118.865 118.700 -0.052 0.000 2.149 69 N HA -0.177 4.576 4.740 0.022 0.000 0.188 69 N C 1.416 176.861 175.510 -0.108 0.000 1.019 69 N CA 1.735 54.710 53.050 -0.124 0.000 0.857 69 N CB -0.173 38.314 38.487 -0.001 0.000 0.997 69 N HN 0.307 nan 8.380 nan 0.000 0.426 70 D N -0.117 120.256 120.400 -0.046 0.000 2.149 70 D HA -0.038 4.615 4.640 0.022 0.000 0.206 70 D C 0.262 176.539 176.300 -0.038 0.000 0.967 70 D CA 0.892 54.875 54.000 -0.028 0.000 0.848 70 D CB -0.251 40.550 40.800 0.002 0.000 0.998 70 D HN 0.115 nan 8.370 nan 0.000 0.474 71 E N 0.526 120.716 120.200 -0.016 0.000 2.136 71 E HA 0.260 4.623 4.350 0.022 0.000 0.246 71 E C -0.377 176.227 176.600 0.006 0.000 1.017 71 E CA -0.145 56.260 56.400 0.008 0.000 0.883 71 E CB -0.001 29.724 29.700 0.042 0.000 1.199 71 E HN 0.131 nan 8.360 nan 0.000 0.447 72 I N 2.524 123.032 120.570 -0.104 0.000 2.280 72 I HA 0.078 4.261 4.170 0.022 0.000 0.287 72 I C 0.595 176.727 176.117 0.025 0.000 1.121 72 I CA 0.003 61.164 61.300 -0.233 0.000 1.798 72 I CB -0.164 37.629 38.000 -0.345 0.000 1.489 72 I HN 0.200 nan 8.210 nan 0.000 0.805 73 T N 0.958 115.623 114.554 0.185 0.000 2.930 73 T HA 0.602 4.965 4.350 0.022 0.000 0.290 73 T C 1.104 175.955 174.700 0.252 0.000 1.052 73 T CA -0.084 62.125 62.100 0.181 0.000 1.017 73 T CB 1.939 70.881 68.868 0.124 0.000 1.137 73 T HN 0.324 nan 8.240 nan 0.000 0.511 74 A N 1.392 124.337 122.820 0.208 0.000 1.969 74 A HA 0.004 4.337 4.320 0.022 0.000 0.218 74 A C 2.005 179.747 177.584 0.264 0.000 1.169 74 A CA 1.959 54.145 52.037 0.249 0.000 0.635 74 A CB -0.870 18.283 19.000 0.256 0.000 0.810 74 A HN 0.983 nan 8.150 nan 0.000 0.445 75 E N -0.652 119.668 120.200 0.201 0.000 2.106 75 E HA -0.151 4.212 4.350 0.022 0.000 0.192 75 E C 1.710 178.392 176.600 0.137 0.000 0.984 75 E CA 1.623 58.130 56.400 0.177 0.000 0.806 75 E CB -0.843 28.933 29.700 0.127 0.000 0.750 75 E HN 0.376 nan 8.360 nan 0.000 0.458 76 T N 1.938 116.572 114.554 0.134 0.000 2.635 76 T HA -0.168 4.195 4.350 0.022 0.000 0.267 76 T C 1.947 176.660 174.700 0.022 0.000 1.040 76 T CA 1.856 64.021 62.100 0.109 0.000 1.156 76 T CB -0.359 68.642 68.868 0.222 0.000 0.863 76 T HN 0.204 nan 8.240 nan 0.000 0.430 77 I N 1.310 121.848 120.570 -0.054 0.000 2.145 77 I HA -0.265 3.918 4.170 0.022 0.000 0.244 77 I C 2.505 178.518 176.117 -0.173 0.000 1.075 77 I CA 1.804 62.948 61.300 -0.260 0.000 1.332 77 I CB -0.517 37.140 38.000 -0.571 0.000 1.033 77 I HN 0.243 nan 8.210 nan 0.000 0.410 78 D N 0.421 120.859 120.400 0.063 0.000 2.117 78 D HA -0.161 4.492 4.640 0.022 0.000 0.197 78 D C 2.088 178.466 176.300 0.130 0.000 0.987 78 D CA 1.660 55.839 54.000 0.300 0.000 0.829 78 D CB 0.055 41.096 40.800 0.402 0.000 0.961 78 D HN 0.169 nan 8.370 nan 0.000 0.460 79 T N 0.386 114.974 114.554 0.056 0.000 2.684 79 T HA -0.189 4.174 4.350 0.022 0.000 0.267 79 T C 2.001 176.649 174.700 -0.088 0.000 1.036 79 T CA 2.056 64.152 62.100 -0.008 0.000 1.148 79 T CB -0.311 68.548 68.868 -0.014 0.000 0.863 79 T HN 0.355 nan 8.240 nan 0.000 0.436 80 M N 0.735 120.249 119.600 -0.144 0.000 2.099 80 M HA -0.063 4.430 4.480 0.022 0.000 0.262 80 M C 2.293 178.346 176.300 -0.412 0.000 1.067 80 M CA 2.235 57.351 55.300 -0.306 0.000 1.124 80 M CB -1.230 31.137 32.600 -0.388 0.000 1.353 80 M HN 0.252 nan 8.290 nan 0.000 0.410 81 H N 1.193 120.024 119.070 -0.398 0.000 2.325 81 H HA -0.167 4.402 4.556 0.021 0.000 0.293 81 H C 1.873 177.092 175.328 -0.181 0.000 1.106 81 H CA 2.727 58.628 56.048 -0.246 0.000 1.247 81 H CB -0.155 29.666 29.762 0.098 0.000 1.359 81 H HN 0.409 nan 8.280 nan 0.000 0.488 82 K N -0.329 119.936 120.400 -0.225 0.000 2.057 82 K HA -0.037 4.296 4.320 0.022 0.000 0.206 82 K C 2.480 178.931 176.600 -0.248 0.000 1.050 82 K CA 1.002 57.142 56.287 -0.246 0.000 0.935 82 K CB -0.210 32.241 32.500 -0.081 0.000 0.715 82 K HN 0.416 nan 8.250 nan 0.000 0.439 83 A N 1.927 124.613 122.820 -0.223 0.000 1.892 83 A HA -0.261 4.072 4.320 0.022 0.000 0.218 83 A C 1.746 179.187 177.584 -0.238 0.000 1.188 83 A CA 2.054 53.965 52.037 -0.210 0.000 0.631 83 A CB -0.734 18.140 19.000 -0.211 0.000 0.822 83 A HN 0.277 nan 8.150 nan 0.000 0.447 84 N N 0.272 118.780 118.700 -0.321 0.000 2.137 84 N HA -0.150 4.603 4.740 0.022 0.000 0.190 84 N C 1.475 176.849 175.510 -0.227 0.000 1.017 84 N CA 1.518 54.396 53.050 -0.287 0.000 0.859 84 N CB -0.634 37.642 38.487 -0.353 0.000 1.002 84 N HN 0.564 nan 8.380 nan 0.000 0.428 85 L N 0.516 121.565 121.223 -0.290 0.000 2.275 85 L HA -0.081 4.272 4.340 0.022 0.000 0.215 85 L C 1.919 178.696 176.870 -0.156 0.000 1.119 85 L CA 0.907 55.603 54.840 -0.240 0.000 0.790 85 L CB -0.230 41.660 42.059 -0.282 0.000 0.919 85 L HN 0.106 nan 8.230 nan 0.000 0.443 86 K N -0.172 120.149 120.400 -0.132 0.000 2.217 86 K HA -0.042 4.291 4.320 0.022 0.000 0.202 86 K C 1.775 178.351 176.600 -0.040 0.000 1.051 86 K CA 1.342 57.582 56.287 -0.079 0.000 0.952 86 K CB 0.063 32.519 32.500 -0.073 0.000 0.736 86 K HN 0.282 nan 8.250 nan 0.000 0.453 87 S N -1.025 114.653 115.700 -0.037 0.000 2.540 87 S HA 0.241 4.725 4.470 0.022 0.000 0.218 87 S C 1.110 175.776 174.600 0.109 0.000 0.977 87 S CA 0.005 58.222 58.200 0.029 0.000 0.918 87 S CB 1.062 64.270 63.200 0.013 0.000 0.806 87 S HN 0.420 nan 8.310 nan 0.000 0.496 88 G N 0.656 109.446 108.800 -0.017 0.000 2.157 88 G HA2 -0.266 3.707 3.960 0.022 0.000 0.239 88 G HA3 -0.266 3.707 3.960 0.022 0.000 0.239 88 G C 0.123 174.842 174.900 -0.302 0.000 0.982 88 G CA -0.198 44.772 45.100 -0.218 0.000 0.650 88 G HN 0.648 nan 8.290 nan 0.000 0.527 89 C N 2.731 121.996 119.300 -0.058 0.000 2.256 89 C HA 0.697 5.170 4.460 0.022 0.000 0.333 89 C C 1.981 176.955 174.990 -0.027 0.000 1.183 89 C CA 0.838 59.863 59.018 0.012 0.000 1.692 89 C CB -0.396 27.372 27.740 0.047 0.000 2.274 89 C HN 0.751 nan 8.230 nan 0.000 0.509 90 T N 1.161 115.725 114.554 0.015 0.000 3.023 90 T HA 0.265 4.628 4.350 0.022 0.000 0.253 90 T C 0.424 175.256 174.700 0.221 0.000 1.038 90 T CA -0.022 62.132 62.100 0.090 0.000 0.962 90 T CB 0.035 68.916 68.868 0.022 0.000 1.018 90 T HN 0.563 nan 8.240 nan 0.000 0.521 91 S N 0.874 116.706 115.700 0.219 0.000 2.546 91 S HA 0.780 5.263 4.470 0.022 0.000 0.274 91 S C -1.306 173.491 174.600 0.327 0.000 1.121 91 S CA -1.025 57.317 58.200 0.237 0.000 0.887 91 S CB 1.784 65.048 63.200 0.106 0.000 1.094 91 S HN 0.579 nan 8.310 nan 0.000 0.474 92 F N -0.450 119.503 119.950 0.006 0.000 2.711 92 F HA 0.708 5.249 4.527 0.024 0.000 0.313 92 F C -2.190 173.579 175.800 -0.053 0.000 1.141 92 F CA -1.495 56.493 58.000 -0.020 0.000 0.941 92 F CB 0.910 39.889 39.000 -0.035 0.000 1.349 92 F HN 0.344 nan 8.300 nan 0.000 0.464 93 L N 3.405 124.584 121.223 -0.073 0.000 2.272 93 L HA 0.424 4.777 4.340 0.022 0.000 0.284 93 L C -2.400 174.450 176.870 -0.034 0.000 1.045 93 L CA -1.984 52.767 54.840 -0.149 0.000 0.842 93 L CB 1.043 43.092 42.059 -0.016 0.000 1.224 93 L HN 0.302 nan 8.230 nan 0.000 0.430 94 P HA -0.027 nan 4.420 nan 0.000 0.262 94 P C -0.121 177.174 177.300 -0.009 0.000 1.199 94 P CA 0.238 63.230 63.100 -0.180 0.000 0.763 94 P CB 0.612 31.913 31.700 -0.666 0.000 0.790 95 T N 3.358 117.984 114.554 0.121 0.000 2.797 95 T HA 0.574 4.937 4.350 0.022 0.000 0.279 95 T C -0.921 173.930 174.700 0.253 0.000 0.991 95 T CA -0.856 61.323 62.100 0.132 0.000 0.979 95 T CB 0.605 69.406 68.868 -0.111 0.000 0.943 95 T HN 0.198 nan 8.240 nan 0.000 0.444 96 L N 5.717 127.056 121.223 0.193 0.000 2.356 96 L HA 0.643 4.996 4.340 0.022 0.000 0.277 96 L C -0.674 176.222 176.870 0.044 0.000 0.996 96 L CA -0.846 54.068 54.840 0.124 0.000 0.822 96 L CB 1.262 43.358 42.059 0.061 0.000 1.256 96 L HN 0.740 nan 8.230 nan 0.000 0.413 97 I N 4.559 125.154 120.570 0.042 0.000 2.243 97 I HA 0.130 4.313 4.170 0.022 0.000 0.297 97 I C 0.286 176.396 176.117 -0.013 0.000 1.161 97 I CA -0.409 60.899 61.300 0.012 0.000 1.298 97 I CB -0.107 37.904 38.000 0.019 0.000 1.475 97 I HN 0.627 nan 8.210 nan 0.000 0.561 98 T N 3.013 117.556 114.554 -0.018 0.000 2.819 98 T HA -0.031 4.332 4.350 0.022 0.000 0.282 98 T C 1.198 175.879 174.700 -0.032 0.000 1.013 98 T CA 0.082 62.166 62.100 -0.027 0.000 1.159 98 T CB 0.390 69.247 68.868 -0.019 0.000 1.007 98 T HN 0.774 nan 8.240 nan 0.000 0.514 99 S N 2.188 117.868 115.700 -0.034 0.000 3.036 99 S HA 0.250 4.733 4.470 0.022 0.000 0.194 99 S C 1.124 175.708 174.600 -0.028 0.000 0.797 99 S CA -0.102 58.080 58.200 -0.030 0.000 0.822 99 S CB -0.266 62.918 63.200 -0.028 0.000 0.810 99 S HN 0.859 nan 8.310 nan 0.000 0.629 100 S N 1.701 117.383 115.700 -0.029 0.000 2.681 100 S HA 0.398 4.882 4.470 0.022 0.000 0.270 100 S C -0.104 174.479 174.600 -0.027 0.000 1.209 100 S CA -0.530 57.654 58.200 -0.026 0.000 0.988 100 S CB 0.500 63.685 63.200 -0.025 0.000 1.006 100 S HN 0.366 nan 8.310 nan 0.000 0.558 101 D N 0.362 120.748 120.400 -0.023 0.000 2.301 101 D HA 0.026 4.679 4.640 0.022 0.000 0.206 101 D C 1.332 177.620 176.300 -0.020 0.000 0.979 101 D CA 0.540 54.528 54.000 -0.020 0.000 0.874 101 D CB -0.127 40.663 40.800 -0.017 0.000 0.968 101 D HN 0.564 nan 8.370 nan 0.000 0.510 102 E N 1.542 121.730 120.200 -0.021 0.000 2.038 102 E HA -0.156 4.207 4.350 0.022 0.000 0.195 102 E C 1.766 178.347 176.600 -0.031 0.000 1.000 102 E CA 0.871 57.259 56.400 -0.021 0.000 0.803 102 E CB -0.372 29.316 29.700 -0.020 0.000 0.750 102 E HN 0.130 nan 8.360 nan 0.000 0.448 103 N N 0.024 118.699 118.700 -0.042 0.000 2.043 103 N HA -0.141 4.612 4.740 0.022 0.000 0.193 103 N C 1.718 177.187 175.510 -0.069 0.000 1.037 103 N CA 1.190 54.200 53.050 -0.066 0.000 0.851 103 N CB -0.305 38.139 38.487 -0.072 0.000 1.027 103 N HN 0.175 nan 8.380 nan 0.000 0.422 104 M N 0.451 120.023 119.600 -0.046 0.000 2.159 104 M HA -0.092 4.401 4.480 0.022 0.000 0.263 104 M C 1.906 178.197 176.300 -0.015 0.000 1.063 104 M CA 1.310 56.591 55.300 -0.030 0.000 1.110 104 M CB 0.068 32.657 32.600 -0.019 0.000 1.374 104 M HN 0.050 nan 8.290 nan 0.000 0.411 105 R N -0.358 120.134 120.500 -0.014 0.000 2.096 105 R HA -0.163 4.190 4.340 0.022 0.000 0.235 105 R C 2.135 178.437 176.300 0.002 0.000 1.127 105 R CA 1.738 57.836 56.100 -0.003 0.000 0.968 105 R CB -0.235 30.063 30.300 -0.005 0.000 0.861 105 R HN 0.568 nan 8.270 nan 0.000 0.440 106 Q N -0.195 119.597 119.800 -0.013 0.000 2.084 106 Q HA -0.130 4.223 4.340 0.022 0.000 0.202 106 Q C 2.212 178.220 176.000 0.013 0.000 0.978 106 Q CA 1.599 57.396 55.803 -0.009 0.000 0.844 106 Q CB -0.177 28.535 28.738 -0.042 0.000 0.898 106 Q HN 0.352 nan 8.270 nan 0.000 0.426 107 A N 1.083 123.894 122.820 -0.015 0.000 1.883 107 A HA -0.217 4.116 4.320 0.022 0.000 0.217 107 A C 2.079 179.749 177.584 0.142 0.000 1.186 107 A CA 1.361 53.442 52.037 0.072 0.000 0.624 107 A CB -0.769 18.250 19.000 0.030 0.000 0.822 107 A HN 0.327 nan 8.150 nan 0.000 0.444 108 I N -0.359 120.257 120.570 0.077 0.000 2.151 108 I HA -0.347 3.836 4.170 0.022 0.000 0.243 108 I C 3.021 179.179 176.117 0.069 0.000 1.080 108 I CA 1.204 62.542 61.300 0.064 0.000 1.339 108 I CB -0.396 37.625 38.000 0.036 0.000 1.039 108 I HN 0.398 nan 8.210 nan 0.000 0.409 109 A N 0.719 123.576 122.820 0.061 0.000 1.851 109 A HA -0.263 4.070 4.320 0.022 0.000 0.216 109 A C 2.560 180.201 177.584 0.095 0.000 1.195 109 A CA 2.285 54.360 52.037 0.063 0.000 0.622 109 A CB -1.195 17.834 19.000 0.049 0.000 0.831 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 A N -0.348 122.551 122.820 0.132 0.000 1.927 110 A HA 0.021 4.354 4.320 0.022 0.000 0.220 110 A C 2.532 180.221 177.584 0.175 0.000 1.185 110 A CA 2.776 54.925 52.037 0.186 0.000 0.639 110 A CB -1.156 18.021 19.000 0.295 0.000 0.820 110 A HN 1.199 nan 8.150 nan 0.000 0.451 111 A N -0.775 122.134 122.820 0.147 0.000 1.855 111 A HA -0.144 4.189 4.320 0.022 0.000 0.215 111 A C 2.240 179.883 177.584 0.098 0.000 1.191 111 A CA 1.734 53.822 52.037 0.085 0.000 0.613 111 A CB -0.579 18.448 19.000 0.046 0.000 0.829 111 A HN 0.532 nan 8.150 nan 0.000 0.442 112 R N -0.319 120.226 120.500 0.075 0.000 2.113 112 R HA -0.249 4.104 4.340 0.022 0.000 0.244 112 R C 2.290 178.625 176.300 0.060 0.000 1.142 112 R CA 2.163 58.295 56.100 0.053 0.000 0.953 112 R CB -0.315 30.008 30.300 0.038 0.000 0.860 112 R HN 0.784 nan 8.270 nan 0.000 0.438 113 E N -0.862 119.386 120.200 0.081 0.000 2.023 113 E HA -0.277 4.086 4.350 0.022 0.000 0.196 113 E C 1.869 178.520 176.600 0.085 0.000 1.003 113 E CA 1.612 58.055 56.400 0.072 0.000 0.809 113 E CB -0.374 29.380 29.700 0.090 0.000 0.755 113 E HN 0.444 nan 8.360 nan 0.000 0.449 114 Y N 1.191 121.514 120.300 0.037 0.000 2.151 114 Y HA -0.262 4.300 4.550 0.020 0.000 0.284 114 Y C 2.238 178.176 175.900 0.062 0.000 1.166 114 Y CA 2.363 60.509 58.100 0.076 0.000 1.163 114 Y CB 0.013 38.511 38.460 0.063 0.000 0.974 114 Y HN 0.171 nan 8.280 nan 0.000 0.511 115 Q N -0.940 118.968 119.800 0.181 0.000 2.311 115 Q HA -0.041 4.312 4.340 0.022 0.000 0.203 115 Q C 2.420 178.412 176.000 -0.013 0.000 0.954 115 Q CA 0.674 56.538 55.803 0.101 0.000 0.885 115 Q CB -0.152 28.634 28.738 0.081 0.000 0.963 115 Q HN 0.579 nan 8.270 nan 0.000 0.471 116 A N 1.568 124.364 122.820 -0.041 0.000 1.933 116 A HA -0.223 4.111 4.320 0.022 0.000 0.218 116 A C 1.992 179.470 177.584 -0.178 0.000 1.175 116 A CA 1.630 53.616 52.037 -0.085 0.000 0.628 116 A CB -0.227 18.732 19.000 -0.068 0.000 0.814 116 A HN 0.175 nan 8.150 nan 0.000 0.444 117 K N -2.444 117.771 120.400 -0.308 0.000 2.242 117 K HA 0.082 4.415 4.320 0.022 0.000 0.200 117 K C -0.794 175.308 176.600 -0.830 0.000 1.050 117 K CA 0.352 56.275 56.287 -0.607 0.000 0.981 117 K CB 0.121 32.148 32.500 -0.789 0.000 0.795 117 K HN 0.495 nan 8.250 nan 0.000 0.477 118 Y N 0.596 120.723 120.300 -0.289 0.000 2.477 118 Y HA 0.421 4.983 4.550 0.020 0.000 0.347 118 Y C -2.512 173.310 175.900 -0.129 0.000 0.981 118 Y CA -2.850 55.110 58.100 -0.232 0.000 1.033 118 Y CB 1.843 40.096 38.460 -0.345 0.000 1.245 118 Y HN 0.003 nan 8.280 nan 0.000 0.455 119 P HA 0.332 nan 4.420 nan 0.000 0.289 119 P C -0.729 176.598 177.300 0.046 0.000 1.293 119 P CA -0.706 62.423 63.100 0.047 0.000 0.897 119 P CB 1.433 33.147 31.700 0.022 0.000 1.166 120 N N -0.217 118.498 118.700 0.025 0.000 2.776 120 N HA -0.153 4.601 4.740 0.022 0.000 0.250 120 N C 0.489 176.015 175.510 0.027 0.000 1.112 120 N CA 0.954 54.017 53.050 0.021 0.000 0.733 120 N CB -1.369 37.137 38.487 0.032 0.000 1.097 120 N HN 0.606 nan 8.380 nan 0.000 0.558 121 Q N -0.899 118.902 119.800 0.002 0.000 2.517 121 Q HA 0.209 4.562 4.340 0.022 0.000 0.188 121 Q C 0.319 176.244 176.000 -0.125 0.000 0.736 121 Q CA 0.007 55.810 55.803 0.000 0.000 0.834 121 Q CB 0.127 28.743 28.738 -0.203 0.000 1.198 121 Q HN 0.156 nan 8.270 nan 0.000 0.596 122 S N 0.885 116.433 115.700 -0.255 0.000 2.465 122 S HA 0.270 4.753 4.470 0.022 0.000 0.279 122 S C 0.553 174.986 174.600 -0.279 0.000 1.201 122 S CA -0.332 57.516 58.200 -0.587 0.000 1.053 122 S CB 0.274 63.077 63.200 -0.662 0.000 0.953 122 S HN 0.309 nan 8.310 nan 0.000 0.488 123 L N 4.777 125.827 121.223 -0.288 0.000 2.607 123 L HA 0.437 4.790 4.340 0.022 0.000 0.228 123 L C 1.166 177.945 176.870 -0.151 0.000 1.123 123 L CA 0.106 54.850 54.840 -0.160 0.000 0.890 123 L CB -0.508 41.478 42.059 -0.122 0.000 1.103 123 L HN 0.883 nan 8.230 nan 0.000 0.468 124 G N -0.314 108.365 108.800 -0.201 0.000 2.326 124 G HA2 0.112 4.085 3.960 0.022 0.000 0.413 124 G HA3 0.112 4.085 3.960 0.022 0.000 0.413 124 G C -1.551 173.268 174.900 -0.134 0.000 1.444 124 G CA -1.088 43.929 45.100 -0.137 0.000 1.002 124 G HN -0.236 nan 8.290 nan 0.000 0.649 125 L N 1.110 122.298 121.223 -0.058 0.000 2.483 125 L HA 0.433 4.786 4.340 0.022 0.000 0.275 125 L C 0.862 177.766 176.870 0.056 0.000 1.220 125 L CA 0.197 55.047 54.840 0.017 0.000 0.833 125 L CB 0.634 42.736 42.059 0.072 0.000 1.102 125 L HN 0.749 nan 8.230 nan 0.000 0.490 126 H N 3.599 122.659 119.070 -0.016 0.000 2.762 126 H HA 0.483 5.055 4.556 0.027 0.000 0.310 126 H C -1.200 174.146 175.328 0.031 0.000 1.004 126 H CA -0.904 55.131 56.048 -0.021 0.000 1.267 126 H CB 0.748 30.490 29.762 -0.033 0.000 1.437 126 H HN 0.464 nan 8.280 nan 0.000 0.498 127 L N 4.883 126.287 121.223 0.300 0.000 2.275 127 L HA 0.299 4.652 4.340 0.022 0.000 0.288 127 L C -0.027 176.958 176.870 0.192 0.000 1.046 127 L CA -0.326 54.618 54.840 0.174 0.000 0.805 127 L CB 1.544 43.663 42.059 0.098 0.000 1.193 127 L HN 0.669 nan 8.230 nan 0.000 0.426 128 E N 3.064 123.308 120.200 0.073 0.000 2.129 128 E HA 0.603 4.966 4.350 0.022 0.000 0.268 128 E C 0.068 176.685 176.600 0.028 0.000 0.900 128 E CA -0.083 56.357 56.400 0.067 0.000 0.755 128 E CB 1.370 31.058 29.700 -0.019 0.000 1.117 128 E HN 0.763 nan 8.360 nan 0.000 0.410 129 G N 3.901 112.724 108.800 0.039 0.000 2.526 129 G HA2 -0.170 3.803 3.960 0.022 0.000 0.250 129 G HA3 -0.170 3.803 3.960 0.022 0.000 0.250 129 G C -2.550 172.349 174.900 -0.002 0.000 1.289 129 G CA -0.610 44.483 45.100 -0.011 0.000 0.947 129 G HN 0.564 nan 8.290 nan 0.000 0.517 150 D N 0.666 121.093 120.400 0.044 0.000 2.160 150 D HA -0.162 4.491 4.640 0.022 0.000 0.189 150 D C 1.949 178.245 176.300 -0.007 0.000 1.003 150 D CA 3.105 57.162 54.000 0.095 0.000 0.846 150 D CB -0.378 40.490 40.800 0.114 0.000 0.949 150 D HN 0.467 nan 8.370 nan 0.000 0.446 151 T N -1.682 112.868 114.554 -0.006 0.000 2.951 151 T HA -0.093 4.270 4.350 0.022 0.000 0.268 151 T C 2.097 176.777 174.700 -0.033 0.000 1.073 151 T CA 0.919 63.012 62.100 -0.012 0.000 1.134 151 T CB -0.230 68.636 68.868 -0.003 0.000 0.884 151 T HN 0.116 nan 8.240 nan 0.000 0.479 152 M N 0.508 120.075 119.600 -0.055 0.000 2.067 152 M HA -0.016 4.477 4.480 0.022 0.000 0.260 152 M C 2.078 178.329 176.300 -0.083 0.000 1.069 152 M CA 1.766 57.027 55.300 -0.066 0.000 1.117 152 M CB -0.327 32.227 32.600 -0.077 0.000 1.334 152 M HN 0.220 nan 8.290 nan 0.000 0.407 153 I N 1.029 121.511 120.570 -0.147 0.000 2.208 153 I HA -0.339 3.844 4.170 0.022 0.000 0.245 153 I C 1.836 177.917 176.117 -0.060 0.000 1.097 153 I CA 1.533 62.749 61.300 -0.141 0.000 1.363 153 I CB -0.648 37.189 38.000 -0.271 0.000 1.051 153 I HN 0.310 nan 8.210 nan 0.000 0.413 154 D N 0.023 120.399 120.400 -0.040 0.000 2.104 154 D HA -0.172 4.481 4.640 0.022 0.000 0.194 154 D C 2.295 178.588 176.300 -0.012 0.000 0.994 154 D CA 1.849 55.842 54.000 -0.012 0.000 0.830 154 D CB -0.472 40.327 40.800 -0.002 0.000 0.959 154 D HN 0.285 nan 8.370 nan 0.000 0.452 155 T N 0.783 115.327 114.554 -0.017 0.000 2.708 155 T HA -0.091 4.273 4.350 0.022 0.000 0.266 155 T C 2.236 176.929 174.700 -0.011 0.000 1.037 155 T CA 0.628 62.721 62.100 -0.012 0.000 1.146 155 T CB -0.247 68.612 68.868 -0.015 0.000 0.865 155 T HN 0.121 nan 8.240 nan 0.000 0.435 156 I N 0.814 121.373 120.570 -0.018 0.000 2.099 156 I HA -0.221 3.962 4.170 0.022 0.000 0.239 156 I C 2.733 178.845 176.117 -0.008 0.000 1.066 156 I CA 1.083 62.376 61.300 -0.012 0.000 1.324 156 I CB -0.454 37.535 38.000 -0.019 0.000 1.037 156 I HN 0.315 nan 8.210 nan 0.000 0.401 157 C N 0.696 119.990 119.300 -0.009 0.000 2.403 157 C HA -0.191 4.282 4.460 0.022 0.000 0.277 157 C C 3.098 178.088 174.990 -0.001 0.000 1.248 157 C CA 0.839 59.855 59.018 -0.002 0.000 1.762 157 C CB -1.471 26.271 27.740 0.003 0.000 2.014 157 C HN 0.621 nan 8.230 nan 0.000 0.486 158 A N 0.505 123.324 122.820 -0.001 0.000 2.070 158 A HA -0.122 4.211 4.320 0.022 0.000 0.220 158 A C 1.521 179.106 177.584 0.001 0.000 1.159 158 A CA 1.447 53.485 52.037 0.001 0.000 0.656 158 A CB -0.370 18.630 19.000 0.001 0.000 0.800 158 A HN 0.772 nan 8.150 nan 0.000 0.453 159 N N -0.372 118.328 118.700 0.001 0.000 2.338 159 N HA 0.020 4.773 4.740 0.022 0.000 0.251 159 N C 1.179 176.689 175.510 0.000 0.000 1.199 159 N CA 0.744 53.796 53.050 0.003 0.000 0.879 159 N CB 0.582 39.073 38.487 0.006 0.000 1.159 159 N HN 0.565 nan 8.380 nan 0.000 0.514 160 S N 1.144 116.842 115.700 -0.003 0.000 2.400 160 S HA -0.216 4.267 4.470 0.022 0.000 0.232 160 S C 1.589 176.183 174.600 -0.010 0.000 1.025 160 S CA 1.351 59.546 58.200 -0.007 0.000 0.993 160 S CB -0.312 62.883 63.200 -0.008 0.000 0.808 160 S HN 0.432 nan 8.310 nan 0.000 0.478 161 D N 2.124 122.520 120.400 -0.007 0.000 2.265 161 D HA -0.140 4.513 4.640 0.022 0.000 0.208 161 D C 1.620 177.915 176.300 -0.009 0.000 0.977 161 D CA 1.650 55.645 54.000 -0.008 0.000 0.871 161 D CB -0.421 40.376 40.800 -0.005 0.000 0.925 161 D HN 0.657 nan 8.370 nan 0.000 0.485 162 V N -2.125 117.786 119.914 -0.005 0.000 3.319 162 V HA 0.389 4.523 4.120 0.022 0.000 0.317 162 V C 0.660 176.747 176.094 -0.012 0.000 1.411 162 V CA -0.713 61.583 62.300 -0.006 0.000 1.112 162 V CB -0.421 31.409 31.823 0.010 0.000 1.031 162 V HN -0.016 nan 8.190 nan 0.000 0.448 163 I N 1.134 121.694 120.570 -0.015 0.000 2.410 163 I HA 0.683 4.866 4.170 0.022 0.000 0.286 163 I C 1.131 177.223 176.117 -0.042 0.000 1.009 163 I CA -0.205 61.085 61.300 -0.017 0.000 1.111 163 I CB 1.916 39.915 38.000 -0.002 0.000 1.262 163 I HN 0.090 nan 8.210 nan 0.000 0.443 164 A N 5.792 128.573 122.820 -0.065 0.000 1.997 164 A HA 0.183 4.516 4.320 0.022 0.000 0.212 164 A C 0.805 178.306 177.584 -0.139 0.000 1.178 164 A CA 0.837 52.813 52.037 -0.102 0.000 0.698 164 A CB 0.320 19.244 19.000 -0.127 0.000 0.842 164 A HN 0.667 nan 8.150 nan 0.000 0.458 165 K N -0.822 119.490 120.400 -0.148 0.000 2.557 165 K HA 0.534 4.867 4.320 0.022 0.000 0.261 165 K C -2.196 174.325 176.600 -0.132 0.000 0.932 165 K CA -0.437 55.708 56.287 -0.237 0.000 0.829 165 K CB 2.162 34.344 32.500 -0.528 0.000 1.358 165 K HN -0.049 nan 8.250 nan 0.000 0.430 166 V N 2.307 122.169 119.914 -0.086 0.000 2.604 166 V HA 0.463 4.596 4.120 0.022 0.000 0.305 166 V C -0.567 175.557 176.094 0.051 0.000 1.043 166 V CA -0.608 61.709 62.300 0.028 0.000 0.888 166 V CB 2.113 33.952 31.823 0.027 0.000 0.995 166 V HN 0.856 nan 8.190 nan 0.000 0.429 167 T N 6.441 121.092 114.554 0.161 0.000 2.794 167 T HA 0.807 5.170 4.350 0.022 0.000 0.280 167 T C -0.660 174.125 174.700 0.141 0.000 0.987 167 T CA -0.295 61.911 62.100 0.176 0.000 0.993 167 T CB 1.143 70.182 68.868 0.285 0.000 0.939 167 T HN 0.614 nan 8.240 nan 0.000 0.449 168 L N 0.177 121.474 121.223 0.124 0.000 2.720 168 L HA 1.007 5.360 4.340 0.022 0.000 0.261 168 L C -1.355 175.574 176.870 0.097 0.000 1.046 168 L CA -1.507 53.395 54.840 0.102 0.000 0.886 168 L CB 1.124 43.228 42.059 0.074 0.000 1.493 168 L HN 0.577 nan 8.230 nan 0.000 0.407 169 A N 0.724 123.593 122.820 0.081 0.000 2.293 169 A HA 0.830 5.163 4.320 0.022 0.000 0.312 169 A C -2.082 175.525 177.584 0.039 0.000 1.309 169 A CA -1.333 50.742 52.037 0.063 0.000 0.839 169 A CB 0.516 19.559 19.000 0.073 0.000 1.155 169 A HN 0.698 nan 8.150 nan 0.000 0.501 170 P HA -0.130 nan 4.420 nan 0.000 0.223 170 P C 0.512 177.806 177.300 -0.008 0.000 1.151 170 P CA 1.078 64.179 63.100 0.001 0.000 0.787 170 P CB 0.188 31.864 31.700 -0.041 0.000 0.788 171 E N 0.029 120.221 120.200 -0.014 0.000 2.501 171 E HA -0.146 4.217 4.350 0.022 0.000 0.203 171 E C 0.785 177.387 176.600 0.004 0.000 1.072 171 E CA 0.897 57.290 56.400 -0.013 0.000 0.885 171 E CB -1.206 28.489 29.700 -0.009 0.000 0.813 171 E HN 0.518 nan 8.360 nan 0.000 0.556 172 N N -0.142 118.570 118.700 0.019 0.000 2.194 172 N HA 0.152 4.905 4.740 0.022 0.000 0.231 172 N C -0.768 174.778 175.510 0.060 0.000 1.247 172 N CA -0.187 52.883 53.050 0.034 0.000 0.884 172 N CB 0.517 39.027 38.487 0.037 0.000 1.146 172 N HN -0.016 nan 8.380 nan 0.000 0.516 173 N N 1.006 119.742 118.700 0.061 0.000 2.371 173 N HA 0.160 4.913 4.740 0.022 0.000 0.280 173 N C -1.262 174.262 175.510 0.023 0.000 1.084 173 N CA -0.621 52.505 53.050 0.126 0.000 0.892 173 N CB 2.122 40.731 38.487 0.203 0.000 1.653 173 N HN -0.110 nan 8.380 nan 0.000 0.480 174 K N 1.713 122.039 120.400 -0.124 0.000 2.530 174 K HA -0.033 4.300 4.320 0.022 0.000 0.280 174 K C -1.471 175.048 176.600 -0.135 0.000 1.004 174 K CA -0.487 55.645 56.287 -0.258 0.000 1.071 174 K CB 0.399 32.526 32.500 -0.622 0.000 0.876 174 K HN 0.286 nan 8.250 nan 0.000 0.487 175 P HA -0.265 nan 4.420 nan 0.000 0.217 175 P C 0.604 177.892 177.300 -0.019 0.000 1.151 175 P CA 1.304 64.384 63.100 -0.034 0.000 0.849 175 P CB 0.152 31.830 31.700 -0.036 0.000 0.787 176 E N -0.855 119.308 120.200 -0.061 0.000 2.118 176 E HA -0.246 4.117 4.350 0.022 0.000 0.195 176 E C 1.843 178.477 176.600 0.057 0.000 0.992 176 E CA 1.412 57.795 56.400 -0.028 0.000 0.804 176 E CB -1.577 28.087 29.700 -0.061 0.000 0.741 176 E HN 0.501 nan 8.360 nan 0.000 0.458 177 H N 1.076 120.150 119.070 0.006 0.000 2.289 177 H HA -0.103 4.465 4.556 0.020 0.000 0.294 177 H C 2.398 177.733 175.328 0.013 0.000 1.095 177 H CA 1.525 57.578 56.048 0.009 0.000 1.256 177 H CB -0.138 29.630 29.762 0.009 0.000 1.359 177 H HN 0.113 nan 8.280 nan 0.000 0.487 178 I N 0.851 121.506 120.570 0.142 0.000 2.226 178 I HA -0.226 3.957 4.170 0.022 0.000 0.245 178 I C 2.135 178.292 176.117 0.067 0.000 1.100 178 I CA 1.329 62.682 61.300 0.088 0.000 1.374 178 I CB -0.270 37.772 38.000 0.071 0.000 1.057 178 I HN 0.355 nan 8.210 nan 0.000 0.413 179 E N 1.054 121.288 120.200 0.058 0.000 2.077 179 E HA -0.225 4.138 4.350 0.022 0.000 0.193 179 E C 2.158 178.783 176.600 0.042 0.000 0.989 179 E CA 1.027 57.453 56.400 0.042 0.000 0.800 179 E CB -0.117 29.601 29.700 0.030 0.000 0.746 179 E HN 0.405 nan 8.360 nan 0.000 0.452 180 K N 0.787 121.220 120.400 0.054 0.000 2.009 180 K HA -0.150 4.183 4.320 0.022 0.000 0.210 180 K C 2.268 178.889 176.600 0.035 0.000 1.049 180 K CA 1.124 57.440 56.287 0.048 0.000 0.929 180 K CB -0.186 32.354 32.500 0.067 0.000 0.714 180 K HN 0.084 nan 8.250 nan 0.000 0.440 181 L N 0.402 121.648 121.223 0.038 0.000 1.989 181 L HA -0.232 4.121 4.340 0.022 0.000 0.211 181 L C 2.419 179.300 176.870 0.018 0.000 1.071 181 L CA 1.125 55.978 54.840 0.023 0.000 0.749 181 L CB -0.710 41.364 42.059 0.024 0.000 0.890 181 L HN 0.018 nan 8.230 nan 0.000 0.431 182 V N 0.282 120.212 119.914 0.027 0.000 2.282 182 V HA -0.358 3.775 4.120 0.022 0.000 0.249 182 V C 2.623 178.727 176.094 0.017 0.000 1.057 182 V CA 2.306 64.620 62.300 0.023 0.000 1.032 182 V CB -0.584 31.259 31.823 0.033 0.000 0.645 182 V HN 0.464 nan 8.190 nan 0.000 0.447 183 K N 0.393 120.804 120.400 0.019 0.000 2.097 183 K HA -0.151 4.182 4.320 0.022 0.000 0.206 183 K C 2.053 178.659 176.600 0.010 0.000 1.049 183 K CA 1.530 57.826 56.287 0.015 0.000 0.933 183 K CB -0.389 32.122 32.500 0.018 0.000 0.717 183 K HN 0.432 nan 8.250 nan 0.000 0.442 184 A N -0.199 122.627 122.820 0.010 0.000 2.070 184 A HA 0.048 4.381 4.320 0.022 0.000 0.220 184 A C 1.719 179.303 177.584 -0.001 0.000 1.159 184 A CA 1.583 53.622 52.037 0.005 0.000 0.656 184 A CB -0.648 18.355 19.000 0.004 0.000 0.800 184 A HN 0.658 nan 8.150 nan 0.000 0.453 185 G N -2.152 106.647 108.800 -0.002 0.000 2.238 185 G HA2 -0.174 3.799 3.960 0.022 0.000 0.217 185 G HA3 -0.174 3.799 3.960 0.022 0.000 0.217 185 G C 0.149 175.038 174.900 -0.019 0.000 0.996 185 G CA 0.012 45.106 45.100 -0.010 0.000 0.632 185 G HN 0.383 nan 8.290 nan 0.000 0.503 186 I N 1.224 121.783 120.570 -0.018 0.000 2.938 186 I HA 0.385 4.568 4.170 0.022 0.000 0.285 186 I C 1.018 177.113 176.117 -0.036 0.000 1.182 186 I CA -0.154 61.127 61.300 -0.033 0.000 1.388 186 I CB 1.148 39.132 38.000 -0.026 0.000 1.390 186 I HN -0.051 nan 8.210 nan 0.000 0.600 187 V N 5.609 125.482 119.914 -0.068 0.000 2.407 187 V HA 0.284 4.417 4.120 0.022 0.000 0.278 187 V C -0.166 175.894 176.094 -0.056 0.000 1.037 187 V CA -0.654 61.606 62.300 -0.067 0.000 0.900 187 V CB 1.470 33.221 31.823 -0.121 0.000 0.983 187 V HN 0.375 nan 8.190 nan 0.000 0.459 188 V N 4.428 124.347 119.914 0.007 0.000 2.394 188 V HA 0.481 4.614 4.120 0.022 0.000 0.282 188 V C 0.278 176.428 176.094 0.093 0.000 1.031 188 V CA -0.094 62.230 62.300 0.039 0.000 0.881 188 V CB 1.630 33.492 31.823 0.066 0.000 0.982 188 V HN 0.853 nan 8.190 nan 0.000 0.451 189 S N 4.585 120.341 115.700 0.093 0.000 2.503 189 S HA 0.654 5.137 4.470 0.022 0.000 0.301 189 S C -0.599 174.103 174.600 0.169 0.000 1.087 189 S CA -0.630 57.680 58.200 0.184 0.000 1.042 189 S CB 1.305 64.602 63.200 0.161 0.000 1.043 189 S HN 0.692 nan 8.310 nan 0.000 0.489 190 I N 3.975 124.664 120.570 0.199 0.000 2.395 190 I HA 0.680 4.863 4.170 0.022 0.000 0.289 190 I C 0.345 176.517 176.117 0.090 0.000 1.023 190 I CA 0.414 61.803 61.300 0.148 0.000 1.350 190 I CB 0.454 38.562 38.000 0.181 0.000 1.409 190 I HN 0.784 nan 8.210 nan 0.000 0.507 191 G N 4.453 113.287 108.800 0.057 0.000 2.576 191 G HA2 0.259 4.232 3.960 0.022 0.000 0.290 191 G HA3 0.259 4.232 3.960 0.022 0.000 0.290 191 G C -0.981 173.935 174.900 0.028 0.000 1.442 191 G CA -0.677 44.395 45.100 -0.048 0.000 0.792 191 G HN 0.717 nan 8.290 nan 0.000 0.491 192 H N -1.347 117.773 119.070 0.085 0.000 2.604 192 H HA -0.146 4.423 4.556 0.021 0.000 0.321 192 H C 0.174 175.536 175.328 0.056 0.000 1.132 192 H CA 1.691 57.792 56.048 0.088 0.000 1.129 192 H CB -1.322 28.484 29.762 0.073 0.000 1.526 192 H HN 0.693 nan 8.280 nan 0.000 0.415 193 T N -0.134 114.480 114.554 0.100 0.000 2.916 193 T HA 0.321 4.684 4.350 0.022 0.000 0.298 193 T C 0.659 175.384 174.700 0.041 0.000 1.031 193 T CA -0.755 61.384 62.100 0.064 0.000 0.993 193 T CB 1.406 70.296 68.868 0.036 0.000 1.045 193 T HN 0.328 nan 8.240 nan 0.000 0.454 194 N N 2.564 121.284 118.700 0.032 0.000 2.273 194 N HA 0.418 5.171 4.740 0.022 0.000 0.231 194 N C 0.218 175.732 175.510 0.005 0.000 1.134 194 N CA -0.277 52.786 53.050 0.021 0.000 0.856 194 N CB 0.217 38.719 38.487 0.024 0.000 1.068 194 N HN 0.781 nan 8.380 nan 0.000 0.510 195 A N -0.122 122.693 122.820 -0.008 0.000 2.425 195 A HA 0.390 4.723 4.320 0.022 0.000 0.242 195 A C 0.759 178.329 177.584 -0.024 0.000 1.077 195 A CA -0.209 51.809 52.037 -0.033 0.000 0.781 195 A CB -0.105 18.851 19.000 -0.073 0.000 1.020 195 A HN 0.436 nan 8.150 nan 0.000 0.494 196 T N -0.719 113.821 114.554 -0.024 0.000 2.874 196 T HA 0.278 4.641 4.350 0.022 0.000 0.281 196 T C 0.846 175.551 174.700 0.007 0.000 0.994 196 T CA 0.293 62.401 62.100 0.014 0.000 1.015 196 T CB 0.328 69.211 68.868 0.025 0.000 1.028 196 T HN 0.650 nan 8.240 nan 0.000 0.523 197 Y N 1.566 121.830 120.300 -0.060 0.000 2.151 197 Y HA -0.212 4.352 4.550 0.023 0.000 0.284 197 Y C 2.714 178.560 175.900 -0.089 0.000 1.166 197 Y CA 2.398 60.459 58.100 -0.064 0.000 1.163 197 Y CB -0.575 37.867 38.460 -0.030 0.000 0.974 197 Y HN 0.752 nan 8.280 nan 0.000 0.511 198 S N -0.937 114.757 115.700 -0.010 0.000 2.461 198 S HA -0.093 4.390 4.470 0.022 0.000 0.228 198 S C 1.658 176.141 174.600 -0.195 0.000 1.005 198 S CA 0.893 59.017 58.200 -0.126 0.000 0.942 198 S CB -0.384 62.846 63.200 0.050 0.000 0.776 198 S HN 0.693 nan 8.310 nan 0.000 0.514 199 E N 1.495 121.594 120.200 -0.167 0.000 2.015 199 E HA 0.030 4.393 4.350 0.022 0.000 0.191 199 E C 2.544 178.946 176.600 -0.330 0.000 0.991 199 E CA 1.004 57.292 56.400 -0.187 0.000 0.802 199 E CB -0.474 29.155 29.700 -0.119 0.000 0.759 199 E HN 0.652 nan 8.360 nan 0.000 0.447 200 A N 1.577 124.140 122.820 -0.428 0.000 1.884 200 A HA -0.286 4.047 4.320 0.022 0.000 0.219 200 A C 2.085 178.890 177.584 -1.298 0.000 1.197 200 A CA 1.777 53.328 52.037 -0.809 0.000 0.637 200 A CB -0.624 17.964 19.000 -0.687 0.000 0.827 200 A HN 0.102 nan 8.150 nan 0.000 0.450 201 R N -0.810 119.157 120.500 -0.888 0.000 2.105 201 R HA -0.152 4.201 4.340 0.022 0.000 0.239 201 R C 2.302 178.386 176.300 -0.359 0.000 1.135 201 R CA 1.838 57.574 56.100 -0.606 0.000 0.967 201 R CB -0.244 29.720 30.300 -0.560 0.000 0.861 201 R HN 0.574 nan 8.270 nan 0.000 0.442 202 K N -0.053 120.154 120.400 -0.321 0.000 2.057 202 K HA -0.109 4.224 4.320 0.022 0.000 0.206 202 K C 2.223 178.731 176.600 -0.153 0.000 1.050 202 K CA 1.734 57.913 56.287 -0.180 0.000 0.935 202 K CB 0.005 32.417 32.500 -0.145 0.000 0.715 202 K HN 0.180 nan 8.250 nan 0.000 0.439 203 S N 0.406 115.955 115.700 -0.251 0.000 2.368 203 S HA -0.156 4.327 4.470 0.022 0.000 0.225 203 S C 1.847 176.464 174.600 0.029 0.000 1.030 203 S CA 1.028 59.145 58.200 -0.138 0.000 0.999 203 S CB -0.621 62.469 63.200 -0.185 0.000 0.844 203 S HN 0.117 nan 8.310 nan 0.000 0.459 204 F N 2.437 122.362 119.950 -0.040 0.000 2.161 204 F HA 0.064 4.607 4.527 0.026 0.000 0.300 204 F C 2.659 178.447 175.800 -0.021 0.000 1.089 204 F CA 0.541 58.524 58.000 -0.030 0.000 1.282 204 F CB -1.193 37.776 39.000 -0.052 0.000 1.010 204 F HN 0.323 nan 8.300 nan 0.000 0.485 205 E N -0.228 120.056 120.200 0.140 0.000 2.110 205 E HA -0.145 4.218 4.350 0.022 0.000 0.193 205 E C 2.283 178.916 176.600 0.055 0.000 0.988 205 E CA 1.397 57.841 56.400 0.074 0.000 0.804 205 E CB -0.297 29.421 29.700 0.029 0.000 0.745 205 E HN 0.264 nan 8.360 nan 0.000 0.458 206 S N -0.918 114.809 115.700 0.044 0.000 2.442 206 S HA -0.059 4.424 4.470 0.022 0.000 0.236 206 S C 1.435 176.070 174.600 0.059 0.000 1.007 206 S CA 1.025 59.249 58.200 0.039 0.000 0.965 206 S CB 0.313 63.527 63.200 0.024 0.000 0.773 206 S HN 0.539 nan 8.310 nan 0.000 0.504 207 G N 0.062 108.915 108.800 0.089 0.000 2.559 207 G HA2 -0.065 3.908 3.960 0.022 0.000 0.202 207 G HA3 -0.065 3.908 3.960 0.022 0.000 0.202 207 G C 0.029 174.995 174.900 0.110 0.000 0.992 207 G CA -0.721 44.431 45.100 0.086 0.000 0.764 207 G HN 0.372 nan 8.290 nan 0.000 0.525 208 I N 2.208 122.881 120.570 0.172 0.000 2.634 208 I HA 0.305 4.488 4.170 0.022 0.000 0.284 208 I C 1.616 177.820 176.117 0.144 0.000 1.124 208 I CA 1.291 62.715 61.300 0.207 0.000 1.417 208 I CB 1.324 39.527 38.000 0.338 0.000 1.396 208 I HN 0.231 nan 8.210 nan 0.000 0.571 209 T N 1.704 116.325 114.554 0.112 0.000 3.041 209 T HA 0.261 4.624 4.350 0.022 0.000 0.276 209 T C -0.173 174.608 174.700 0.135 0.000 0.948 209 T CA -0.187 61.959 62.100 0.075 0.000 0.885 209 T CB 0.088 69.023 68.868 0.111 0.000 1.175 209 T HN 0.348 nan 8.240 nan 0.000 0.529 210 F N 1.439 121.388 119.950 -0.001 0.000 2.640 210 F HA 0.776 5.310 4.527 0.011 0.000 0.324 210 F C -1.439 174.369 175.800 0.014 0.000 1.077 210 F CA -1.009 57.003 58.000 0.021 0.000 0.965 210 F CB 1.791 40.777 39.000 -0.025 0.000 1.351 210 F HN 0.162 nan 8.300 nan 0.000 0.487 211 A N 1.677 124.464 122.820 -0.055 0.000 2.422 211 A HA 0.628 4.961 4.320 0.022 0.000 0.302 211 A C -1.303 176.405 177.584 0.206 0.000 1.041 211 A CA -0.552 51.532 52.037 0.079 0.000 0.708 211 A CB 1.280 20.229 19.000 -0.084 0.000 1.257 211 A HN 0.600 nan 8.150 nan 0.000 0.414 212 T N 3.037 117.670 114.554 0.132 0.000 2.733 212 T HA 0.490 4.853 4.350 0.022 0.000 0.294 212 T C -0.341 174.139 174.700 -0.367 0.000 0.956 212 T CA 0.445 62.531 62.100 -0.023 0.000 0.987 212 T CB -0.191 68.607 68.868 -0.117 0.000 0.920 212 T HN 1.365 nan 8.240 nan 0.000 0.470 213 H N 0.570 119.740 119.070 0.165 0.000 2.262 213 H HA -0.171 4.400 4.556 0.024 0.000 0.303 213 H C -0.214 175.160 175.328 0.078 0.000 0.860 213 H CA -0.434 55.683 56.048 0.115 0.000 1.000 213 H CB -2.054 27.761 29.762 0.088 0.000 1.584 213 H HN 0.402 nan 8.280 nan 0.000 0.304 214 L N 2.984 124.310 121.223 0.173 0.000 2.653 214 L HA 0.070 4.423 4.340 0.022 0.000 0.288 214 L C 0.714 177.683 176.870 0.165 0.000 1.243 214 L CA 1.372 56.227 54.840 0.024 0.000 0.906 214 L CB -0.834 41.208 42.059 -0.029 0.000 1.154 214 L HN 0.817 nan 8.230 nan 0.000 0.498 215 F N 0.328 120.312 119.950 0.055 0.000 2.511 215 F HA -0.328 4.213 4.527 0.023 0.000 0.625 215 F C 0.930 176.764 175.800 0.057 0.000 0.499 215 F CA 1.306 59.332 58.000 0.042 0.000 1.029 215 F CB -1.373 37.653 39.000 0.044 0.000 1.823 215 F HN 0.660 nan 8.300 nan 0.000 0.261 216 N N 1.164 120.017 118.700 0.255 0.000 2.444 216 N HA 0.533 5.286 4.740 0.022 0.000 0.271 216 N C 0.891 176.475 175.510 0.124 0.000 1.069 216 N CA 0.783 53.885 53.050 0.086 0.000 0.965 216 N CB 1.448 39.783 38.487 -0.254 0.000 1.092 216 N HN 0.591 nan 8.380 nan 0.000 0.476 217 A N 1.375 124.232 122.820 0.063 0.000 2.860 217 A HA -0.227 4.106 4.320 0.022 0.000 0.267 217 A C 0.173 177.794 177.584 0.062 0.000 1.421 217 A CA 1.464 53.548 52.037 0.079 0.000 0.831 217 A CB -2.276 16.761 19.000 0.062 0.000 1.041 217 A HN 0.791 nan 8.150 nan 0.000 0.623 218 M N -3.298 116.336 119.600 0.055 0.000 2.433 218 M HA 0.650 5.143 4.480 0.022 0.000 0.290 218 M C -0.232 176.077 176.300 0.014 0.000 1.173 218 M CA -0.330 54.984 55.300 0.024 0.000 0.905 218 M CB 1.500 34.098 32.600 -0.004 0.000 1.692 218 M HN 0.239 nan 8.290 nan 0.000 0.462 219 T N 4.460 119.018 114.554 0.007 0.000 2.750 219 T HA 0.126 4.490 4.350 0.022 0.000 0.277 219 T C -2.161 172.535 174.700 -0.007 0.000 0.996 219 T CA 0.113 62.218 62.100 0.007 0.000 1.195 219 T CB -0.517 68.355 68.868 0.006 0.000 0.963 219 T HN 0.470 nan 8.240 nan 0.000 0.516 220 P HA 0.148 nan 4.420 nan 0.000 0.274 220 P C -0.352 176.956 177.300 0.014 0.000 1.256 220 P CA -0.691 62.424 63.100 0.026 0.000 0.795 220 P CB 0.617 32.356 31.700 0.064 0.000 1.038 221 M N 2.040 121.655 119.600 0.024 0.000 2.151 221 M HA 0.246 4.739 4.480 0.022 0.000 0.349 221 M C -0.419 175.905 176.300 0.040 0.000 1.284 221 M CA -0.654 54.660 55.300 0.023 0.000 1.173 221 M CB -0.145 32.472 32.600 0.027 0.000 1.469 221 M HN 0.161 nan 8.290 nan 0.000 0.439 222 V N 2.736 122.663 119.914 0.022 0.000 3.093 222 V HA 0.777 4.910 4.120 0.022 0.000 0.320 222 V C 1.039 177.134 176.094 0.002 0.000 1.093 222 V CA 0.008 62.319 62.300 0.019 0.000 1.016 222 V CB 1.135 32.968 31.823 0.018 0.000 1.096 222 V HN 0.854 nan 8.190 nan 0.000 0.452 223 G N 0.967 109.769 108.800 0.003 0.000 2.469 223 G HA2 -0.243 3.730 3.960 0.022 0.000 0.219 223 G HA3 -0.243 3.730 3.960 0.022 0.000 0.219 223 G C 1.436 176.322 174.900 -0.024 0.000 1.150 223 G CA 1.236 46.332 45.100 -0.007 0.000 0.763 223 G HN 0.793 nan 8.290 nan 0.000 0.561 224 R N -0.600 119.888 120.500 -0.020 0.000 2.334 224 R HA 0.245 4.598 4.340 0.022 0.000 0.212 224 R C -0.244 176.035 176.300 -0.035 0.000 0.897 224 R CA 0.196 56.279 56.100 -0.028 0.000 1.056 224 R CB 0.511 30.802 30.300 -0.015 0.000 1.046 224 R HN 0.271 nan 8.270 nan 0.000 0.513 225 E N -0.619 119.562 120.200 -0.030 0.000 2.528 225 E HA 0.217 4.580 4.350 0.022 0.000 0.277 225 E C -2.387 174.203 176.600 -0.017 0.000 0.980 225 E CA -2.171 54.215 56.400 -0.022 0.000 0.796 225 E CB 1.490 31.193 29.700 0.006 0.000 1.427 225 E HN -0.178 nan 8.360 nan 0.000 0.394 226 P HA 0.019 nan 4.420 nan 0.000 0.219 226 P C 0.654 177.986 177.300 0.054 0.000 1.146 226 P CA 1.583 64.660 63.100 -0.039 0.000 0.808 226 P CB 0.078 31.654 31.700 -0.207 0.000 0.779 227 G N -1.348 107.513 108.800 0.101 0.000 2.645 227 G HA2 -0.295 3.678 3.960 0.022 0.000 0.246 227 G HA3 -0.295 3.678 3.960 0.022 0.000 0.246 227 G C 0.880 175.825 174.900 0.074 0.000 1.322 227 G CA -0.062 45.081 45.100 0.072 0.000 0.898 227 G HN 0.077 nan 8.290 nan 0.000 0.573 228 V N 0.660 120.573 119.914 -0.001 0.000 2.283 228 V HA -0.140 3.993 4.120 0.022 0.000 0.243 228 V C 3.218 179.261 176.094 -0.085 0.000 1.039 228 V CA 3.027 65.311 62.300 -0.027 0.000 1.016 228 V CB -1.063 30.738 31.823 -0.038 0.000 0.650 228 V HN 1.765 nan 8.190 nan 0.000 0.449 229 V N 1.481 121.259 119.914 -0.226 0.000 2.324 229 V HA -0.188 3.945 4.120 0.022 0.000 0.250 229 V C 2.324 178.138 176.094 -0.467 0.000 1.060 229 V CA 2.726 64.711 62.300 -0.526 0.000 1.042 229 V CB -1.451 29.859 31.823 -0.855 0.000 0.650 229 V HN 0.464 nan 8.190 nan 0.000 0.450 230 G N -0.149 108.551 108.800 -0.167 0.000 2.491 230 G HA2 -0.282 3.691 3.960 0.022 0.000 0.218 230 G HA3 -0.282 3.691 3.960 0.022 0.000 0.218 230 G C 1.843 176.905 174.900 0.269 0.000 1.180 230 G CA 1.675 46.817 45.100 0.069 0.000 0.774 230 G HN 1.052 nan 8.290 nan 0.000 0.562 231 A N 0.570 123.584 122.820 0.324 0.000 1.908 231 A HA -0.022 4.311 4.320 0.022 0.000 0.218 231 A C 2.450 180.206 177.584 0.287 0.000 1.181 231 A CA 1.565 53.756 52.037 0.256 0.000 0.627 231 A CB -0.392 18.619 19.000 0.018 0.000 0.818 231 A HN 0.407 nan 8.150 nan 0.000 0.445 232 I N -1.960 118.696 120.570 0.144 0.000 2.202 232 I HA -0.277 3.906 4.170 0.022 0.000 0.242 232 I C 2.416 178.576 176.117 0.072 0.000 1.091 232 I CA 1.415 62.718 61.300 0.006 0.000 1.368 232 I CB -0.437 37.484 38.000 -0.132 0.000 1.058 232 I HN 0.453 nan 8.210 nan 0.000 0.410 233 Y N 0.147 120.434 120.300 -0.022 0.000 2.207 233 Y HA -0.341 4.221 4.550 0.019 0.000 0.287 233 Y C 2.219 178.115 175.900 -0.006 0.000 1.156 233 Y CA 1.067 59.150 58.100 -0.028 0.000 1.182 233 Y CB -0.174 38.283 38.460 -0.003 0.000 0.979 233 Y HN 0.233 nan 8.280 nan 0.000 0.521 234 D N -0.741 119.802 120.400 0.238 0.000 2.347 234 D HA -0.031 4.622 4.640 0.022 0.000 0.213 234 D C -0.204 176.159 176.300 0.106 0.000 0.985 234 D CA 0.544 54.658 54.000 0.189 0.000 0.879 234 D CB 0.210 41.211 40.800 0.335 0.000 0.919 234 D HN -0.051 nan 8.370 nan 0.000 0.526 235 T N 1.827 116.409 114.554 0.047 0.000 2.874 235 T HA 0.201 4.564 4.350 0.022 0.000 0.321 235 T C -1.851 172.764 174.700 -0.141 0.000 1.075 235 T CA -1.338 60.731 62.100 -0.051 0.000 0.966 235 T CB 1.866 70.646 68.868 -0.146 0.000 1.001 235 T HN 0.016 nan 8.240 nan 0.000 0.476 236 P HA -0.107 nan 4.420 nan 0.000 0.221 236 P C 1.077 178.252 177.300 -0.209 0.000 1.150 236 P CA 0.947 63.958 63.100 -0.148 0.000 0.800 236 P CB 0.393 32.028 31.700 -0.108 0.000 0.787 237 E N -0.085 120.005 120.200 -0.185 0.000 2.465 237 E HA 0.081 4.444 4.350 0.022 0.000 0.191 237 E C 0.113 176.587 176.600 -0.209 0.000 1.053 237 E CA -0.094 56.200 56.400 -0.177 0.000 0.869 237 E CB -0.281 29.372 29.700 -0.077 0.000 0.977 237 E HN 0.043 nan 8.360 nan 0.000 0.483 238 V N 2.190 121.904 119.914 -0.334 0.000 2.498 238 V HA 0.119 4.252 4.120 0.022 0.000 0.279 238 V C -0.251 175.627 176.094 -0.360 0.000 1.048 238 V CA -0.426 61.650 62.300 -0.373 0.000 0.967 238 V CB -0.010 31.400 31.823 -0.687 0.000 0.988 238 V HN 0.123 nan 8.190 nan 0.000 0.473 239 Y N 2.534 122.594 120.300 -0.401 0.000 2.304 239 Y HA 0.533 5.091 4.550 0.013 0.000 0.327 239 Y C 0.626 176.047 175.900 -0.798 0.000 1.209 239 Y CA -0.210 57.557 58.100 -0.556 0.000 1.299 239 Y CB 1.126 39.230 38.460 -0.593 0.000 1.249 239 Y HN 0.673 nan 8.280 nan 0.000 0.519 240 A N 2.354 124.888 122.820 -0.477 0.000 2.291 240 A HA 0.624 4.957 4.320 0.022 0.000 0.311 240 A C 0.153 177.589 177.584 -0.246 0.000 1.224 240 A CA -0.421 51.392 52.037 -0.373 0.000 0.821 240 A CB 0.096 18.999 19.000 -0.162 0.000 1.172 240 A HN 0.885 nan 8.150 nan 0.000 0.494 241 G N 0.999 109.715 108.800 -0.140 0.000 2.432 241 G HA2 0.501 4.474 3.960 0.022 0.000 0.257 241 G HA3 0.501 4.474 3.960 0.022 0.000 0.257 241 G C -0.498 174.521 174.900 0.198 0.000 1.238 241 G CA -0.158 45.085 45.100 0.237 0.000 0.838 241 G HN 0.855 nan 8.290 nan 0.000 0.547 242 I N 1.351 122.043 120.570 0.205 0.000 2.686 242 I HA 0.441 4.624 4.170 0.022 0.000 0.295 242 I C -0.724 175.490 176.117 0.161 0.000 1.114 242 I CA -1.235 60.186 61.300 0.202 0.000 1.038 242 I CB 2.204 40.331 38.000 0.212 0.000 1.238 242 I HN 0.333 nan 8.210 nan 0.000 0.420 243 I N 7.291 127.944 120.570 0.138 0.000 2.297 243 I HA 0.387 4.570 4.170 0.022 0.000 0.291 243 I C 0.470 176.635 176.117 0.080 0.000 1.033 243 I CA -0.275 61.059 61.300 0.058 0.000 1.253 243 I CB 1.541 39.483 38.000 -0.097 0.000 1.396 243 I HN 0.628 nan 8.210 nan 0.000 0.476 244 A N 4.943 127.812 122.820 0.081 0.000 3.293 244 A HA 0.206 4.539 4.320 0.022 0.000 0.282 244 A C 0.661 178.318 177.584 0.121 0.000 1.394 244 A CA -0.463 51.656 52.037 0.136 0.000 1.118 244 A CB -0.578 18.510 19.000 0.147 0.000 1.133 244 A HN 0.779 nan 8.150 nan 0.000 0.627 245 D N -0.912 119.496 120.400 0.014 0.000 2.369 245 D HA 0.172 4.825 4.640 0.022 0.000 0.211 245 D C 1.129 177.166 176.300 -0.439 0.000 1.077 245 D CA 0.579 54.515 54.000 -0.106 0.000 0.842 245 D CB -0.262 40.536 40.800 -0.002 0.000 0.947 245 D HN 0.763 nan 8.370 nan 0.000 0.509 246 G N 0.173 108.640 108.800 -0.555 0.000 2.175 246 G HA2 -0.360 3.613 3.960 0.022 0.000 0.265 246 G HA3 -0.360 3.613 3.960 0.022 0.000 0.265 246 G C 0.450 174.998 174.900 -0.588 0.000 0.979 246 G CA 0.763 45.228 45.100 -1.058 0.000 0.663 246 G HN 0.344 nan 8.290 nan 0.000 0.533 247 F N -1.120 118.743 119.950 -0.144 0.000 2.514 247 F HA 0.318 4.858 4.527 0.022 0.000 0.281 247 F C 2.336 178.038 175.800 -0.164 0.000 1.060 247 F CA 0.957 58.883 58.000 -0.124 0.000 1.397 247 F CB -0.663 38.299 39.000 -0.063 0.000 1.129 247 F HN 0.200 nan 8.300 nan 0.000 0.620 248 H N -0.614 118.501 119.070 0.074 0.000 2.403 248 H HA 0.165 4.735 4.556 0.023 0.000 0.298 248 H C 0.217 175.532 175.328 -0.023 0.000 1.059 248 H CA 1.316 57.383 56.048 0.031 0.000 1.363 248 H CB 0.091 29.878 29.762 0.043 0.000 1.410 248 H HN -0.007 nan 8.280 nan 0.000 0.528 249 V N -0.956 118.980 119.914 0.038 0.000 2.760 249 V HA 0.247 4.380 4.120 0.022 0.000 0.309 249 V C -0.636 175.324 176.094 -0.223 0.000 1.077 249 V CA -1.266 60.975 62.300 -0.099 0.000 0.910 249 V CB 2.364 34.150 31.823 -0.063 0.000 1.008 249 V HN 0.125 nan 8.190 nan 0.000 0.424 250 D N 3.378 123.628 120.400 -0.251 0.000 2.525 250 D HA -0.024 4.630 4.640 0.022 0.000 0.235 250 D C 0.570 176.760 176.300 -0.182 0.000 1.137 250 D CA 0.497 54.345 54.000 -0.254 0.000 0.868 250 D CB 0.771 41.465 40.800 -0.177 0.000 1.180 250 D HN 0.697 nan 8.370 nan 0.000 0.465 251 Y N 2.597 122.853 120.300 -0.073 0.000 2.256 251 Y HA -0.220 4.343 4.550 0.021 0.000 0.288 251 Y C 2.381 178.266 175.900 -0.025 0.000 1.155 251 Y CA 1.237 59.310 58.100 -0.045 0.000 1.203 251 Y CB -0.853 37.586 38.460 -0.035 0.000 0.980 251 Y HN 0.575 nan 8.280 nan 0.000 0.530 252 A N 0.397 123.280 122.820 0.105 0.000 1.877 252 A HA -0.225 4.108 4.320 0.022 0.000 0.216 252 A C 2.211 179.816 177.584 0.036 0.000 1.186 252 A CA 1.829 53.901 52.037 0.060 0.000 0.620 252 A CB -0.734 18.282 19.000 0.028 0.000 0.822 252 A HN 0.431 nan 8.150 nan 0.000 0.443 253 N N 0.609 119.280 118.700 -0.049 0.000 2.094 253 N HA -0.177 4.576 4.740 0.022 0.000 0.191 253 N C 1.683 177.253 175.510 0.100 0.000 1.023 253 N CA 1.904 54.891 53.050 -0.105 0.000 0.857 253 N CB -0.567 37.569 38.487 -0.585 0.000 1.013 253 N HN 0.639 nan 8.380 nan 0.000 0.426 254 I N 0.595 121.234 120.570 0.116 0.000 2.179 254 I HA -0.235 3.948 4.170 0.022 0.000 0.242 254 I C 2.549 178.778 176.117 0.187 0.000 1.088 254 I CA 0.969 62.390 61.300 0.201 0.000 1.357 254 I CB -0.550 37.572 38.000 0.203 0.000 1.051 254 I HN 0.104 nan 8.210 nan 0.000 0.409 255 R N 1.564 122.149 120.500 0.141 0.000 2.112 255 R HA -0.208 4.145 4.340 0.022 0.000 0.242 255 R C 2.371 178.745 176.300 0.124 0.000 1.137 255 R CA 1.977 58.148 56.100 0.119 0.000 0.944 255 R CB -0.393 29.956 30.300 0.082 0.000 0.857 255 R HN 0.252 nan 8.270 nan 0.000 0.435 256 I N 0.526 121.160 120.570 0.106 0.000 2.127 256 I HA -0.310 3.873 4.170 0.022 0.000 0.241 256 I C 2.547 178.683 176.117 0.032 0.000 1.075 256 I CA 1.638 62.979 61.300 0.069 0.000 1.334 256 I CB -0.369 37.693 38.000 0.104 0.000 1.040 256 I HN 0.393 nan 8.210 nan 0.000 0.405 257 A N -0.491 122.431 122.820 0.169 0.000 1.908 257 A HA -0.310 4.023 4.320 0.022 0.000 0.218 257 A C 2.341 179.961 177.584 0.060 0.000 1.181 257 A CA 1.935 54.073 52.037 0.168 0.000 0.627 257 A CB -1.118 18.142 19.000 0.433 0.000 0.818 257 A HN 0.586 nan 8.150 nan 0.000 0.445 258 H N -0.314 118.781 119.070 0.041 0.000 2.387 258 H HA -0.072 4.496 4.556 0.021 0.000 0.299 258 H C 1.924 177.228 175.328 -0.041 0.000 1.090 258 H CA 1.935 57.989 56.048 0.010 0.000 1.332 258 H CB 0.083 29.868 29.762 0.039 0.000 1.386 258 H HN 0.446 nan 8.280 nan 0.000 0.516 259 K N 0.094 120.435 120.400 -0.098 0.000 2.103 259 K HA -0.013 4.320 4.320 0.022 0.000 0.204 259 K C 2.363 178.827 176.600 -0.226 0.000 1.052 259 K CA 0.975 57.172 56.287 -0.150 0.000 0.945 259 K CB 0.126 32.596 32.500 -0.051 0.000 0.722 259 K HN 0.247 nan 8.250 nan 0.000 0.443 260 I N 0.534 120.942 120.570 -0.270 0.000 2.286 260 I HA -0.225 3.958 4.170 0.022 0.000 0.245 260 I C 1.748 177.692 176.117 -0.289 0.000 1.104 260 I CA 1.122 62.223 61.300 -0.331 0.000 1.397 260 I CB 0.102 37.730 38.000 -0.621 0.000 1.072 260 I HN -0.030 nan 8.210 nan 0.000 0.417 261 K N 0.612 120.843 120.400 -0.283 0.000 2.361 261 K HA 0.241 4.575 4.320 0.022 0.000 0.194 261 K C 1.290 177.688 176.600 -0.337 0.000 1.032 261 K CA 0.700 56.836 56.287 -0.252 0.000 1.048 261 K CB 0.120 32.531 32.500 -0.149 0.000 0.842 261 K HN 0.363 nan 8.250 nan 0.000 0.526 262 G N 2.925 111.457 108.800 -0.447 0.000 2.690 262 G HA2 -0.427 3.546 3.960 0.022 0.000 0.334 262 G HA3 -0.427 3.546 3.960 0.022 0.000 0.334 262 G C 0.741 175.371 174.900 -0.449 0.000 1.250 262 G CA 1.047 45.843 45.100 -0.506 0.000 0.994 262 G HN 0.457 nan 8.290 nan 0.000 0.549 263 E N 1.099 120.979 120.200 -0.533 0.000 2.516 263 E HA 0.097 4.460 4.350 0.022 0.000 0.199 263 E C 1.622 177.626 176.600 -0.994 0.000 1.069 263 E CA 0.933 56.705 56.400 -1.048 0.000 0.876 263 E CB 0.018 29.284 29.700 -0.725 0.000 0.843 263 E HN 0.408 nan 8.360 nan 0.000 0.530 264 K N 0.596 120.589 120.400 -0.678 0.000 2.372 264 K HA 0.189 4.522 4.320 0.022 0.000 0.200 264 K C 0.144 176.528 176.600 -0.360 0.000 1.022 264 K CA -0.054 55.758 56.287 -0.792 0.000 1.125 264 K CB 0.624 32.595 32.500 -0.882 0.000 0.855 264 K HN 0.201 nan 8.250 nan 0.000 0.524 265 L N 2.265 123.392 121.223 -0.160 0.000 2.260 265 L HA 0.208 4.561 4.340 0.022 0.000 0.289 265 L C -0.674 176.338 176.870 0.237 0.000 1.057 265 L CA -0.463 54.414 54.840 0.062 0.000 0.811 265 L CB 1.104 43.265 42.059 0.170 0.000 1.184 265 L HN -0.240 nan 8.230 nan 0.000 0.429 266 V N 5.938 125.986 119.914 0.223 0.000 2.513 266 V HA 0.335 4.468 4.120 0.022 0.000 0.299 266 V C 0.184 176.417 176.094 0.232 0.000 1.035 266 V CA -0.678 61.805 62.300 0.305 0.000 0.889 266 V CB 2.114 34.171 31.823 0.391 0.000 0.988 266 V HN 0.561 nan 8.190 nan 0.000 0.440 267 L N 4.729 126.062 121.223 0.183 0.000 2.281 267 L HA 0.493 4.846 4.340 0.022 0.000 0.285 267 L C -0.335 176.607 176.870 0.120 0.000 1.074 267 L CA 0.065 54.973 54.840 0.113 0.000 0.817 267 L CB 1.401 43.472 42.059 0.021 0.000 1.168 267 L HN 0.417 nan 8.230 nan 0.000 0.434 268 V N 2.372 122.363 119.914 0.128 0.000 3.001 268 V HA 0.352 4.485 4.120 0.022 0.000 0.314 268 V C 0.797 176.940 176.094 0.082 0.000 1.099 268 V CA 0.045 62.426 62.300 0.135 0.000 0.989 268 V CB 2.397 34.345 31.823 0.208 0.000 1.040 268 V HN 0.913 nan 8.190 nan 0.000 0.434 269 T N -1.313 113.281 114.554 0.067 0.000 3.042 269 T HA 0.066 4.429 4.350 0.022 0.000 0.245 269 T C 0.917 175.633 174.700 0.027 0.000 1.029 269 T CA 1.043 63.160 62.100 0.029 0.000 1.120 269 T CB -0.180 68.691 68.868 0.005 0.000 0.917 269 T HN 0.730 nan 8.240 nan 0.000 0.467 270 D N 1.496 121.938 120.400 0.070 0.000 2.882 270 D HA -0.151 4.502 4.640 0.022 0.000 0.229 270 D C 0.225 176.571 176.300 0.077 0.000 1.167 270 D CA 0.651 54.710 54.000 0.098 0.000 0.759 270 D CB -1.430 39.443 40.800 0.121 0.000 1.088 270 D HN 0.947 nan 8.370 nan 0.000 0.425 271 A N -0.481 122.350 122.820 0.017 0.000 2.346 271 A HA 0.603 4.936 4.320 0.022 0.000 0.252 271 A C 0.997 178.515 177.584 -0.109 0.000 1.089 271 A CA 0.585 52.600 52.037 -0.036 0.000 0.797 271 A CB 0.608 19.561 19.000 -0.078 0.000 1.047 271 A HN 0.613 nan 8.150 nan 0.000 0.494 272 T N -3.213 111.209 114.554 -0.219 0.000 2.888 272 T HA 0.617 4.980 4.350 0.022 0.000 0.288 272 T C 1.223 175.549 174.700 -0.623 0.000 1.063 272 T CA 0.065 61.895 62.100 -0.450 0.000 1.010 272 T CB 1.034 69.580 68.868 -0.537 0.000 1.214 272 T HN 1.793 nan 8.240 nan 0.000 0.533 273 A N 1.450 123.777 122.820 -0.822 0.000 1.942 273 A HA -0.136 4.197 4.320 0.022 0.000 0.227 273 A C 0.051 177.251 177.584 -0.640 0.000 1.445 273 A CA 2.468 54.070 52.037 -0.725 0.000 0.704 273 A CB -2.395 16.109 19.000 -0.827 0.000 0.841 273 A HN 0.836 nan 8.150 nan 0.000 0.495 274 P HA 0.028 nan 4.420 nan 0.000 0.225 274 P C 0.569 177.512 177.300 -0.595 0.000 1.148 274 P CA 1.229 63.850 63.100 -0.798 0.000 0.779 274 P CB -0.538 30.343 31.700 -1.366 0.000 0.780 275 A N 0.821 123.373 122.820 -0.446 0.000 2.515 275 A HA 0.412 4.745 4.320 0.022 0.000 0.263 275 A C 1.335 178.806 177.584 -0.189 0.000 1.096 275 A CA 0.514 52.401 52.037 -0.251 0.000 0.769 275 A CB -1.370 17.507 19.000 -0.205 0.000 1.040 275 A HN 0.318 nan 8.150 nan 0.000 0.505 276 G N 1.034 109.770 108.800 -0.106 0.000 2.333 276 G HA2 0.318 4.291 3.960 0.022 0.000 0.296 276 G HA3 0.318 4.291 3.960 0.022 0.000 0.296 276 G C 0.229 175.076 174.900 -0.088 0.000 1.059 276 G CA 0.596 45.649 45.100 -0.079 0.000 1.050 276 G HN 2.665 nan 8.290 nan 0.000 0.508 277 A N -0.688 122.092 122.820 -0.065 0.000 2.572 277 A HA 0.665 4.998 4.320 0.022 0.000 0.303 277 A C -0.412 177.168 177.584 -0.005 0.000 1.059 277 A CA 0.221 52.219 52.037 -0.066 0.000 0.788 277 A CB 0.781 19.700 19.000 -0.135 0.000 1.282 277 A HN 1.699 nan 8.150 nan 0.000 0.397 278 E N 2.530 122.745 120.200 0.024 0.000 2.217 278 E HA 0.634 4.997 4.350 0.022 0.000 0.279 278 E C -0.318 176.323 176.600 0.068 0.000 1.068 278 E CA 0.324 56.770 56.400 0.077 0.000 0.882 278 E CB 0.539 30.273 29.700 0.055 0.000 1.039 278 E HN 0.737 nan 8.360 nan 0.000 0.418 279 M N 4.012 123.701 119.600 0.149 0.000 2.471 279 M HA 0.244 4.737 4.480 0.022 0.000 0.284 279 M C -1.077 175.372 176.300 0.247 0.000 1.203 279 M CA -0.538 54.830 55.300 0.114 0.000 0.915 279 M CB 2.053 34.644 32.600 -0.015 0.000 1.734 279 M HN 0.548 nan 8.290 nan 0.000 0.485 280 D N 1.023 121.534 120.400 0.186 0.000 2.468 280 D HA 0.183 4.836 4.640 0.022 0.000 0.243 280 D C -0.852 175.757 176.300 0.516 0.000 0.994 280 D CA 1.778 55.971 54.000 0.321 0.000 0.932 280 D CB 0.429 41.415 40.800 0.310 0.000 1.078 280 D HN 0.494 nan 8.370 nan 0.000 0.473 281 Y N -1.831 118.658 120.300 0.316 0.000 2.744 281 Y HA 0.558 5.121 4.550 0.022 0.000 0.330 281 Y C -1.339 174.788 175.900 0.377 0.000 1.263 281 Y CA -2.005 56.303 58.100 0.346 0.000 1.065 281 Y CB 0.667 39.302 38.460 0.292 0.000 1.306 281 Y HN -0.089 nan 8.280 nan 0.000 0.459 282 F N -0.911 119.116 119.950 0.128 0.000 2.741 282 F HA 0.710 5.250 4.527 0.022 0.000 0.311 282 F C -2.049 173.784 175.800 0.054 0.000 1.149 282 F CA -1.584 56.421 58.000 0.008 0.000 0.930 282 F CB 1.138 40.085 39.000 -0.089 0.000 1.312 282 F HN 0.387 nan 8.300 nan 0.000 0.450 283 I N 2.767 123.369 120.570 0.054 0.000 2.395 283 I HA 0.251 4.434 4.170 0.022 0.000 0.289 283 I C -0.836 175.317 176.117 0.060 0.000 1.023 283 I CA -0.213 61.075 61.300 -0.021 0.000 1.350 283 I CB 1.043 39.071 38.000 0.047 0.000 1.409 283 I HN 0.687 nan 8.210 nan 0.000 0.507 284 F N 5.830 125.670 119.950 -0.184 0.000 2.388 284 F HA 0.263 4.802 4.527 0.021 0.000 0.358 284 F C 0.702 176.480 175.800 -0.036 0.000 1.122 284 F CA -1.027 56.953 58.000 -0.033 0.000 1.056 284 F CB 1.227 40.179 39.000 -0.078 0.000 1.155 284 F HN 0.109 nan 8.300 nan 0.000 0.461 285 V N 7.118 127.269 119.914 0.395 0.000 5.412 285 V HA -0.233 3.900 4.120 0.022 0.000 0.172 285 V C 0.819 176.938 176.094 0.042 0.000 0.838 285 V CA 1.728 64.117 62.300 0.148 0.000 0.652 285 V CB -2.045 29.837 31.823 0.100 0.000 0.370 285 V HN 1.245 nan 8.190 nan 0.000 0.353 286 G N 3.041 111.858 108.800 0.029 0.000 2.680 286 G HA2 -0.149 3.824 3.960 0.022 0.000 0.222 286 G HA3 -0.149 3.824 3.960 0.022 0.000 0.222 286 G C -0.019 174.862 174.900 -0.033 0.000 1.460 286 G CA -0.023 45.068 45.100 -0.014 0.000 1.275 286 G HN 0.617 nan 8.290 nan 0.000 0.506 287 K N 2.172 122.532 120.400 -0.067 0.000 2.380 287 K HA 0.263 4.596 4.320 0.022 0.000 0.267 287 K C 0.377 176.876 176.600 -0.167 0.000 0.990 287 K CA 0.232 56.454 56.287 -0.110 0.000 0.946 287 K CB 0.326 32.749 32.500 -0.127 0.000 0.937 287 K HN 0.530 nan 8.250 nan 0.000 0.491 288 K N 2.053 122.320 120.400 -0.222 0.000 2.273 288 K HA 0.127 4.460 4.320 0.022 0.000 0.287 288 K C -0.248 175.962 176.600 -0.650 0.000 1.089 288 K CA -0.472 55.610 56.287 -0.342 0.000 0.909 288 K CB 0.812 33.176 32.500 -0.227 0.000 1.123 288 K HN 0.246 nan 8.250 nan 0.000 0.473 289 V N 4.562 124.055 119.914 -0.701 0.000 2.481 289 V HA 0.339 4.473 4.120 0.022 0.000 0.286 289 V C -1.167 174.621 176.094 -0.510 0.000 1.042 289 V CA -0.528 61.368 62.300 -0.673 0.000 0.928 289 V CB 0.114 31.629 31.823 -0.513 0.000 0.986 289 V HN 0.589 nan 8.190 nan 0.000 0.462 290 Y N 5.126 125.462 120.300 0.061 0.000 2.432 290 Y HA 0.508 5.072 4.550 0.022 0.000 0.322 290 Y C -0.420 175.678 175.900 0.331 0.000 1.246 290 Y CA -0.783 57.442 58.100 0.209 0.000 1.268 290 Y CB 0.948 39.474 38.460 0.110 0.000 1.276 290 Y HN 0.688 nan 8.280 nan 0.000 0.499 291 Y N 3.237 123.757 120.300 0.366 0.000 2.842 291 Y HA 0.464 5.028 4.550 0.022 0.000 0.334 291 Y C -0.975 175.027 175.900 0.169 0.000 1.019 291 Y CA -1.558 56.692 58.100 0.251 0.000 1.258 291 Y CB 0.088 38.687 38.460 0.232 0.000 1.106 291 Y HN 0.449 nan 8.280 nan 0.000 0.545 292 R N 4.227 124.734 120.500 0.011 0.000 2.393 292 R HA 0.261 4.614 4.340 0.022 0.000 0.315 292 R C -0.688 175.521 176.300 -0.151 0.000 0.952 292 R CA -0.494 55.552 56.100 -0.091 0.000 0.842 292 R CB 0.948 31.239 30.300 -0.014 0.000 1.163 292 R HN 0.769 nan 8.270 nan 0.000 0.450 293 D N 2.027 122.307 120.400 -0.199 0.000 2.812 293 D HA -0.173 4.480 4.640 0.022 0.000 0.237 293 D C 0.568 176.808 176.300 -0.099 0.000 1.162 293 D CA 1.352 55.274 54.000 -0.129 0.000 0.740 293 D CB -0.715 40.062 40.800 -0.039 0.000 1.000 293 D HN 1.035 nan 8.370 nan 0.000 0.416 294 G N 0.831 109.447 108.800 -0.307 0.000 2.341 294 G HA2 -0.340 3.633 3.960 0.022 0.000 0.292 294 G HA3 -0.340 3.633 3.960 0.022 0.000 0.292 294 G C 0.163 175.271 174.900 0.346 0.000 1.021 294 G CA 1.287 46.375 45.100 -0.019 0.000 0.905 294 G HN 0.692 nan 8.290 nan 0.000 0.508 295 K N -0.952 119.607 120.400 0.264 0.000 2.542 295 K HA 0.511 4.844 4.320 0.022 0.000 0.259 295 K C -0.423 176.353 176.600 0.294 0.000 0.932 295 K CA -0.844 55.598 56.287 0.258 0.000 0.820 295 K CB 1.229 33.662 32.500 -0.112 0.000 1.345 295 K HN 0.132 nan 8.250 nan 0.000 0.432 296 C N 3.918 123.383 119.300 0.275 0.000 2.307 296 C HA 0.704 5.177 4.460 0.022 0.000 0.340 296 C C 0.125 175.182 174.990 0.113 0.000 1.275 296 C CA -0.631 58.558 59.018 0.285 0.000 1.811 296 C CB -0.471 27.489 27.740 0.368 0.000 2.372 296 C HN 0.536 nan 8.230 nan 0.000 0.531 297 V N 0.479 120.456 119.914 0.105 0.000 3.182 297 V HA 0.676 4.809 4.120 0.022 0.000 0.308 297 V C -0.905 175.211 176.094 0.038 0.000 1.240 297 V CA -0.751 61.574 62.300 0.041 0.000 1.063 297 V CB 1.640 33.486 31.823 0.038 0.000 1.076 297 V HN 0.736 nan 8.190 nan 0.000 0.446 298 D N 0.034 120.452 120.400 0.030 0.000 2.466 298 D HA 0.258 4.911 4.640 0.022 0.000 0.262 298 D C 0.475 176.931 176.300 0.261 0.000 1.177 298 D CA -0.333 53.710 54.000 0.072 0.000 1.035 298 D CB 1.719 42.526 40.800 0.012 0.000 1.105 298 D HN 0.793 nan 8.370 nan 0.000 0.551 299 E N -0.140 120.282 120.200 0.371 0.000 2.265 299 E HA -0.151 4.213 4.350 0.022 0.000 0.196 299 E C 1.367 178.000 176.600 0.055 0.000 0.996 299 E CA 0.818 57.310 56.400 0.153 0.000 0.832 299 E CB -0.035 29.711 29.700 0.076 0.000 0.756 299 E HN 0.261 nan 8.360 nan 0.000 0.491 300 N N -0.382 118.351 118.700 0.054 0.000 2.120 300 N HA -0.113 4.640 4.740 0.022 0.000 0.188 300 N C 1.267 176.775 175.510 -0.003 0.000 1.024 300 N CA 1.716 54.773 53.050 0.010 0.000 0.852 300 N CB -0.113 38.373 38.487 -0.003 0.000 1.003 300 N HN 0.343 nan 8.380 nan 0.000 0.424 301 G N -1.191 107.612 108.800 0.006 0.000 2.163 301 G HA2 -0.219 3.754 3.960 0.022 0.000 0.213 301 G HA3 -0.219 3.754 3.960 0.022 0.000 0.213 301 G C 0.063 174.928 174.900 -0.058 0.000 0.991 301 G CA 0.373 45.460 45.100 -0.022 0.000 0.653 301 G HN 0.360 nan 8.290 nan 0.000 0.518 302 T N 1.283 115.805 114.554 -0.053 0.000 2.868 302 T HA 0.503 4.866 4.350 0.022 0.000 0.292 302 T C 0.564 175.207 174.700 -0.095 0.000 1.028 302 T CA -0.358 61.694 62.100 -0.079 0.000 1.059 302 T CB 1.719 70.547 68.868 -0.067 0.000 0.991 302 T HN 0.390 nan 8.240 nan 0.000 0.531 303 L N 2.425 123.567 121.223 -0.134 0.000 2.559 303 L HA 0.362 4.715 4.340 0.022 0.000 0.274 303 L C 1.121 177.948 176.870 -0.072 0.000 1.205 303 L CA 0.795 55.548 54.840 -0.145 0.000 0.907 303 L CB 0.168 42.081 42.059 -0.243 0.000 1.153 303 L HN 0.923 nan 8.230 nan 0.000 0.490 304 G N 2.178 110.982 108.800 0.006 0.000 3.695 304 G HA2 0.567 4.540 3.960 0.022 0.000 0.277 304 G HA3 0.567 4.540 3.960 0.022 0.000 0.277 304 G C 0.254 175.297 174.900 0.239 0.000 1.001 304 G CA 0.393 45.522 45.100 0.049 0.000 0.837 304 G HN 1.124 nan 8.290 nan 0.000 0.492 305 G N -0.702 108.295 108.800 0.328 0.000 2.361 305 G HA2 0.414 4.387 3.960 0.022 0.000 0.305 305 G HA3 0.414 4.387 3.960 0.022 0.000 0.305 305 G C -1.133 174.073 174.900 0.511 0.000 1.367 305 G CA 0.056 45.497 45.100 0.567 0.000 0.951 305 G HN 0.796 nan 8.290 nan 0.000 0.615 306 S N -1.054 114.898 115.700 0.420 0.000 2.525 306 S HA 0.752 5.235 4.470 0.022 0.000 0.290 306 S C 0.762 175.452 174.600 0.150 0.000 1.152 306 S CA 0.675 59.048 58.200 0.289 0.000 1.072 306 S CB 1.482 64.728 63.200 0.077 0.000 1.027 306 S HN 2.156 nan 8.310 nan 0.000 0.500 307 A N 3.984 126.891 122.820 0.146 0.000 2.610 307 A HA 0.428 4.761 4.320 0.022 0.000 0.291 307 A C -0.122 177.486 177.584 0.040 0.000 1.116 307 A CA -0.369 51.680 52.037 0.019 0.000 0.963 307 A CB -0.195 18.829 19.000 0.040 0.000 1.220 307 A HN 0.711 nan 8.150 nan 0.000 0.530 308 L N -0.365 120.889 121.223 0.051 0.000 2.439 308 L HA 0.655 5.008 4.340 0.022 0.000 0.261 308 L C 0.138 177.002 176.870 -0.010 0.000 1.153 308 L CA 0.619 55.479 54.840 0.033 0.000 0.808 308 L CB 1.490 43.570 42.059 0.034 0.000 1.126 308 L HN 0.098 nan 8.230 nan 0.000 0.460 309 T N 2.796 117.340 114.554 -0.017 0.000 2.907 309 T HA 0.312 4.675 4.350 0.022 0.000 0.292 309 T C 1.058 175.730 174.700 -0.047 0.000 1.043 309 T CA -0.660 61.422 62.100 -0.030 0.000 1.003 309 T CB 1.327 70.185 68.868 -0.016 0.000 1.084 309 T HN 0.591 nan 8.240 nan 0.000 0.483 310 M N 2.113 121.691 119.600 -0.035 0.000 2.065 310 M HA -0.031 4.462 4.480 0.022 0.000 0.259 310 M C 2.210 178.335 176.300 -0.290 0.000 1.071 310 M CA 1.644 56.874 55.300 -0.117 0.000 1.109 310 M CB -1.179 31.430 32.600 0.016 0.000 1.313 310 M HN 0.690 nan 8.290 nan 0.000 0.408 311 I N 0.830 121.295 120.570 -0.176 0.000 2.248 311 I HA -0.278 3.905 4.170 0.022 0.000 0.248 311 I C 2.082 178.103 176.117 -0.159 0.000 1.107 311 I CA 1.739 62.925 61.300 -0.190 0.000 1.373 311 I CB -0.278 37.754 38.000 0.052 0.000 1.055 311 I HN 0.381 nan 8.210 nan 0.000 0.418 312 E N 0.303 120.439 120.200 -0.107 0.000 2.072 312 E HA -0.209 4.154 4.350 0.022 0.000 0.191 312 E C 2.294 178.798 176.600 -0.160 0.000 0.985 312 E CA 1.168 57.501 56.400 -0.113 0.000 0.801 312 E CB -0.397 29.274 29.700 -0.049 0.000 0.750 312 E HN 0.634 nan 8.360 nan 0.000 0.452 313 A N 1.072 123.803 122.820 -0.147 0.000 1.892 313 A HA -0.201 4.132 4.320 0.022 0.000 0.218 313 A C 2.533 179.990 177.584 -0.212 0.000 1.188 313 A CA 1.622 53.575 52.037 -0.140 0.000 0.631 313 A CB -0.847 18.083 19.000 -0.117 0.000 0.822 313 A HN 0.135 nan 8.150 nan 0.000 0.447 314 V N -0.132 119.596 119.914 -0.310 0.000 2.343 314 V HA -0.311 3.822 4.120 0.022 0.000 0.247 314 V C 2.701 178.592 176.094 -0.338 0.000 1.051 314 V CA 2.287 64.400 62.300 -0.310 0.000 1.036 314 V CB -0.922 30.654 31.823 -0.411 0.000 0.654 314 V HN 0.761 nan 8.190 nan 0.000 0.451 315 Q N 0.315 119.795 119.800 -0.534 0.000 2.050 315 Q HA -0.251 4.102 4.340 0.022 0.000 0.202 315 Q C 2.222 177.839 176.000 -0.638 0.000 0.980 315 Q CA 2.062 57.222 55.803 -1.072 0.000 0.840 315 Q CB -0.116 27.965 28.738 -1.095 0.000 0.898 315 Q HN 0.645 nan 8.270 nan 0.000 0.424 316 N N 0.038 118.521 118.700 -0.362 0.000 2.104 316 N HA -0.157 4.596 4.740 0.022 0.000 0.190 316 N C 1.941 177.267 175.510 -0.307 0.000 1.024 316 N CA 2.078 54.999 53.050 -0.216 0.000 0.853 316 N CB -0.775 37.684 38.487 -0.048 0.000 1.008 316 N HN 0.534 nan 8.380 nan 0.000 0.424 317 T N -1.643 112.764 114.554 -0.246 0.000 2.857 317 T HA 0.002 4.365 4.350 0.022 0.000 0.266 317 T C 2.113 176.672 174.700 -0.235 0.000 1.048 317 T CA 0.927 62.904 62.100 -0.205 0.000 1.139 317 T CB -0.727 68.060 68.868 -0.135 0.000 0.874 317 T HN -0.090 nan 8.240 nan 0.000 0.455 318 V N 1.778 121.539 119.914 -0.255 0.000 2.233 318 V HA -0.163 3.970 4.120 0.022 0.000 0.247 318 V C 2.841 178.770 176.094 -0.275 0.000 1.050 318 V CA 2.424 64.599 62.300 -0.208 0.000 1.010 318 V CB -0.685 31.064 31.823 -0.124 0.000 0.637 318 V HN 0.549 nan 8.190 nan 0.000 0.444 319 E N -1.197 118.741 120.200 -0.436 0.000 2.107 319 E HA -0.124 4.239 4.350 0.022 0.000 0.191 319 E C 1.483 177.663 176.600 -0.700 0.000 0.982 319 E CA 1.119 57.174 56.400 -0.575 0.000 0.809 319 E CB 0.072 29.326 29.700 -0.743 0.000 0.756 319 E HN 0.847 nan 8.360 nan 0.000 0.459 320 H N -2.168 116.633 119.070 -0.449 0.000 2.785 320 H HA 0.234 4.803 4.556 0.021 0.000 0.268 320 H C 0.494 175.547 175.328 -0.460 0.000 1.153 320 H CA -0.128 55.611 56.048 -0.516 0.000 1.111 320 H CB 0.982 30.215 29.762 -0.881 0.000 1.633 320 H HN -0.070 nan 8.280 nan 0.000 0.576 321 V N -1.074 118.695 119.914 -0.241 0.000 3.562 321 V HA 0.334 4.467 4.120 0.022 0.000 0.270 321 V C 1.720 177.766 176.094 -0.080 0.000 1.418 321 V CA 0.633 62.865 62.300 -0.112 0.000 1.033 321 V CB 0.870 32.645 31.823 -0.080 0.000 0.820 321 V HN 0.629 nan 8.190 nan 0.000 0.441 322 G N 1.297 110.028 108.800 -0.115 0.000 2.141 322 G HA2 -0.202 3.771 3.960 0.022 0.000 0.231 322 G HA3 -0.202 3.771 3.960 0.022 0.000 0.231 322 G C 0.032 174.889 174.900 -0.071 0.000 0.984 322 G CA 0.090 45.143 45.100 -0.079 0.000 0.660 322 G HN 0.449 nan 8.290 nan 0.000 0.525 323 I N 1.439 121.944 120.570 -0.108 0.000 2.396 323 I HA 0.544 4.727 4.170 0.022 0.000 0.292 323 I C 1.211 177.282 176.117 -0.076 0.000 0.999 323 I CA -0.440 60.785 61.300 -0.125 0.000 1.310 323 I CB 1.528 39.381 38.000 -0.245 0.000 1.404 323 I HN 0.295 nan 8.210 nan 0.000 0.496 324 A N 5.015 127.815 122.820 -0.034 0.000 2.483 324 A HA 0.044 4.377 4.320 0.022 0.000 0.238 324 A C 0.959 178.554 177.584 0.019 0.000 1.070 324 A CA -0.295 51.749 52.037 0.012 0.000 0.770 324 A CB 0.273 19.298 19.000 0.042 0.000 1.008 324 A HN 0.807 nan 8.150 nan 0.000 0.497 325 L N 1.469 122.723 121.223 0.052 0.000 2.043 325 L HA -0.197 4.156 4.340 0.022 0.000 0.212 325 L C 2.146 179.009 176.870 -0.012 0.000 1.075 325 L CA 2.999 57.857 54.840 0.030 0.000 0.752 325 L CB -0.741 41.332 42.059 0.024 0.000 0.891 325 L HN 0.910 nan 8.230 nan 0.000 0.432 326 D N -1.211 119.247 120.400 0.096 0.000 2.144 326 D HA -0.272 4.381 4.640 0.022 0.000 0.200 326 D C 1.909 178.251 176.300 0.070 0.000 0.978 326 D CA 1.417 55.513 54.000 0.160 0.000 0.833 326 D CB -0.330 40.650 40.800 0.300 0.000 0.961 326 D HN 0.529 nan 8.370 nan 0.000 0.470 327 E N 1.211 121.445 120.200 0.056 0.000 2.072 327 E HA -0.050 4.313 4.350 0.022 0.000 0.191 327 E C 2.114 178.696 176.600 -0.030 0.000 0.985 327 E CA 1.742 58.171 56.400 0.047 0.000 0.801 327 E CB -0.548 29.193 29.700 0.067 0.000 0.750 327 E HN 0.303 nan 8.360 nan 0.000 0.452 328 A N 0.899 123.682 122.820 -0.062 0.000 1.865 328 A HA -0.179 4.154 4.320 0.022 0.000 0.217 328 A C 2.346 179.855 177.584 -0.126 0.000 1.191 328 A CA 1.648 53.625 52.037 -0.100 0.000 0.623 328 A CB -0.983 17.959 19.000 -0.097 0.000 0.826 328 A HN 0.361 nan 8.150 nan 0.000 0.444 329 L N -1.250 119.909 121.223 -0.108 0.000 2.051 329 L HA -0.281 4.072 4.340 0.022 0.000 0.214 329 L C 2.921 179.721 176.870 -0.117 0.000 1.076 329 L CA 1.973 56.758 54.840 -0.091 0.000 0.758 329 L CB -0.541 41.502 42.059 -0.026 0.000 0.890 329 L HN 0.412 nan 8.230 nan 0.000 0.433 330 R N -0.542 119.838 120.500 -0.200 0.000 2.096 330 R HA -0.140 4.213 4.340 0.022 0.000 0.235 330 R C 2.289 178.117 176.300 -0.787 0.000 1.127 330 R CA 1.376 57.179 56.100 -0.495 0.000 0.968 330 R CB -0.229 29.707 30.300 -0.608 0.000 0.861 330 R HN 0.316 nan 8.270 nan 0.000 0.440 331 M N -0.626 118.701 119.600 -0.456 0.000 2.446 331 M HA -0.122 4.371 4.480 0.022 0.000 0.263 331 M C 1.907 178.197 176.300 -0.018 0.000 1.066 331 M CA 1.408 56.675 55.300 -0.054 0.000 1.087 331 M CB 0.185 32.847 32.600 0.104 0.000 1.406 331 M HN 0.196 nan 8.290 nan 0.000 0.459 332 A N -1.085 121.675 122.820 -0.100 0.000 2.252 332 A HA 0.076 4.409 4.320 0.022 0.000 0.213 332 A C 1.876 179.504 177.584 0.073 0.000 1.188 332 A CA 1.129 53.126 52.037 -0.067 0.000 0.863 332 A CB -0.202 18.625 19.000 -0.289 0.000 0.893 332 A HN 0.491 nan 8.150 nan 0.000 0.495 333 T N -3.664 110.909 114.554 0.032 0.000 3.467 333 T HA 0.137 4.500 4.350 0.022 0.000 0.258 333 T C 1.543 176.269 174.700 0.044 0.000 0.999 333 T CA 0.684 62.832 62.100 0.081 0.000 1.148 333 T CB -0.670 68.262 68.868 0.106 0.000 1.186 333 T HN 0.145 nan 8.240 nan 0.000 0.401 334 L N 0.387 121.585 121.223 -0.043 0.000 2.102 334 L HA 0.256 4.609 4.340 0.022 0.000 0.202 334 L C 2.363 179.366 176.870 0.221 0.000 1.076 334 L CA 1.511 56.380 54.840 0.048 0.000 0.761 334 L CB -0.908 41.160 42.059 0.014 0.000 0.921 334 L HN 0.247 nan 8.230 nan 0.000 0.444 335 Y N 0.471 120.872 120.300 0.168 0.000 2.128 335 Y HA -0.074 4.486 4.550 0.017 0.000 0.284 335 Y C -0.202 175.830 175.900 0.221 0.000 1.154 335 Y CA 0.725 58.976 58.100 0.252 0.000 1.149 335 Y CB -2.809 35.804 38.460 0.255 0.000 0.976 335 Y HN 0.311 nan 8.280 nan 0.000 0.505 336 P HA -0.081 nan 4.420 nan 0.000 0.217 336 P C 1.611 178.962 177.300 0.085 0.000 1.151 336 P CA 2.193 65.409 63.100 0.192 0.000 0.828 336 P CB -0.142 31.659 31.700 0.167 0.000 0.788 337 A N 0.678 123.556 122.820 0.096 0.000 1.873 337 A HA -0.251 4.082 4.320 0.022 0.000 0.218 337 A C 2.188 179.793 177.584 0.035 0.000 1.193 337 A CA 1.956 54.029 52.037 0.059 0.000 0.629 337 A CB -1.231 17.813 19.000 0.074 0.000 0.826 337 A HN 0.099 nan 8.150 nan 0.000 0.447 338 K N -0.562 119.889 120.400 0.085 0.000 2.032 338 K HA -0.121 4.212 4.320 0.022 0.000 0.209 338 K C 2.355 178.855 176.600 -0.167 0.000 1.048 338 K CA 1.212 57.529 56.287 0.049 0.000 0.927 338 K CB -0.447 32.183 32.500 0.215 0.000 0.712 338 K HN 0.457 nan 8.250 nan 0.000 0.441 339 A N 1.943 124.522 122.820 -0.401 0.000 1.940 339 A HA -0.157 4.176 4.320 0.022 0.000 0.219 339 A C 1.975 179.369 177.584 -0.317 0.000 1.176 339 A CA 1.698 53.281 52.037 -0.756 0.000 0.631 339 A CB -0.665 18.019 19.000 -0.528 0.000 0.814 339 A HN 0.504 nan 8.150 nan 0.000 0.446 340 I N -4.844 115.616 120.570 -0.184 0.000 3.914 340 I HA 0.534 4.717 4.170 0.022 0.000 0.333 340 I C 0.965 177.027 176.117 -0.092 0.000 1.449 340 I CA 0.253 61.467 61.300 -0.144 0.000 1.135 340 I CB -0.245 37.670 38.000 -0.143 0.000 1.073 340 I HN 0.297 nan 8.210 nan 0.000 0.401 341 G N 2.512 111.268 108.800 -0.074 0.000 2.295 341 G HA2 -0.240 3.733 3.960 0.022 0.000 0.287 341 G HA3 -0.240 3.733 3.960 0.022 0.000 0.287 341 G C 0.504 175.393 174.900 -0.018 0.000 1.055 341 G CA 0.492 45.571 45.100 -0.035 0.000 0.922 341 G HN 0.937 nan 8.290 nan 0.000 0.503 342 V N -2.454 117.453 119.914 -0.011 0.000 3.477 342 V HA 0.275 4.408 4.120 0.022 0.000 0.297 342 V C 1.706 177.810 176.094 0.017 0.000 1.433 342 V CA 1.093 63.392 62.300 -0.001 0.000 1.052 342 V CB 0.589 32.408 31.823 -0.007 0.000 0.895 342 V HN 0.386 nan 8.190 nan 0.000 0.438 343 D N 1.823 122.239 120.400 0.028 0.000 2.378 343 D HA -0.231 4.423 4.640 0.022 0.000 0.222 343 D C 1.685 178.009 176.300 0.040 0.000 0.980 343 D CA 1.228 55.255 54.000 0.045 0.000 0.907 343 D CB 0.022 40.863 40.800 0.068 0.000 0.899 343 D HN 0.721 nan 8.370 nan 0.000 0.527 344 E N 2.423 122.640 120.200 0.029 0.000 2.216 344 E HA -0.204 4.159 4.350 0.022 0.000 0.192 344 E C 1.565 178.179 176.600 0.024 0.000 0.988 344 E CA 1.044 57.460 56.400 0.026 0.000 0.834 344 E CB -0.233 29.479 29.700 0.020 0.000 0.772 344 E HN 0.566 nan 8.360 nan 0.000 0.479 345 K N -0.227 120.187 120.400 0.022 0.000 2.387 345 K HA 0.323 4.656 4.320 0.022 0.000 0.197 345 K C 1.085 177.700 176.600 0.026 0.000 1.127 345 K CA -0.026 56.274 56.287 0.021 0.000 0.950 345 K CB 0.469 32.978 32.500 0.016 0.000 1.017 345 K HN -0.029 nan 8.250 nan 0.000 0.519 346 L N -0.248 120.993 121.223 0.029 0.000 2.301 346 L HA 0.578 4.931 4.340 0.022 0.000 0.264 346 L C 0.389 177.286 176.870 0.045 0.000 1.016 346 L CA -0.434 54.428 54.840 0.036 0.000 0.821 346 L CB 2.068 44.148 42.059 0.035 0.000 1.346 346 L HN 0.537 nan 8.230 nan 0.000 0.429 347 G N 0.743 109.574 108.800 0.051 0.000 2.184 347 G HA2 -0.160 3.813 3.960 0.022 0.000 0.206 347 G HA3 -0.160 3.813 3.960 0.022 0.000 0.206 347 G C 0.056 174.992 174.900 0.060 0.000 0.995 347 G CA -0.452 44.684 45.100 0.061 0.000 0.651 347 G HN 0.509 nan 8.290 nan 0.000 0.511 348 R N -0.560 119.973 120.500 0.055 0.000 2.740 348 R HA 0.588 4.941 4.340 0.022 0.000 0.273 348 R C -0.901 175.427 176.300 0.048 0.000 0.998 348 R CA -0.827 55.306 56.100 0.055 0.000 0.900 348 R CB 2.017 32.348 30.300 0.053 0.000 1.223 348 R HN 0.417 nan 8.270 nan 0.000 0.466 349 I N 2.476 123.076 120.570 0.049 0.000 2.310 349 I HA 0.304 4.487 4.170 0.022 0.000 0.287 349 I C -0.874 175.260 176.117 0.028 0.000 1.073 349 I CA 0.074 61.397 61.300 0.038 0.000 1.216 349 I CB -0.130 37.895 38.000 0.042 0.000 1.415 349 I HN 0.545 nan 8.210 nan 0.000 0.480 350 K N 5.034 125.448 120.400 0.023 0.000 2.555 350 K HA 0.392 4.725 4.320 0.022 0.000 0.279 350 K C -1.210 175.398 176.600 0.013 0.000 0.986 350 K CA -1.168 55.131 56.287 0.019 0.000 0.880 350 K CB 1.092 33.606 32.500 0.023 0.000 1.474 350 K HN 0.313 nan 8.250 nan 0.000 0.433 351 K N 0.444 120.850 120.400 0.010 0.000 2.491 351 K HA 0.033 4.366 4.320 0.022 0.000 0.279 351 K C 0.623 177.227 176.600 0.007 0.000 1.026 351 K CA 1.853 58.143 56.287 0.005 0.000 1.070 351 K CB -0.353 32.150 32.500 0.005 0.000 0.887 351 K HN 0.885 nan 8.250 nan 0.000 0.481 352 G N 3.367 112.170 108.800 0.004 0.000 2.241 352 G HA2 -0.247 3.727 3.960 0.022 0.000 0.244 352 G HA3 -0.247 3.727 3.960 0.022 0.000 0.244 352 G C 0.309 175.215 174.900 0.011 0.000 0.998 352 G CA 0.196 45.300 45.100 0.007 0.000 0.621 352 G HN 0.526 nan 8.290 nan 0.000 0.519 353 M N 0.514 120.121 119.600 0.013 0.000 2.198 353 M HA 0.415 4.908 4.480 0.022 0.000 0.315 353 M C 1.034 177.344 176.300 0.017 0.000 1.134 353 M CA -0.140 55.170 55.300 0.018 0.000 1.171 353 M CB 0.398 33.012 32.600 0.022 0.000 1.413 353 M HN 0.137 nan 8.290 nan 0.000 0.467 354 I N 1.183 121.765 120.570 0.021 0.000 2.529 354 I HA 0.065 4.248 4.170 0.022 0.000 0.284 354 I C 0.463 176.596 176.117 0.026 0.000 1.082 354 I CA 0.078 61.392 61.300 0.024 0.000 1.406 354 I CB 1.299 39.315 38.000 0.026 0.000 1.405 354 I HN 0.769 nan 8.210 nan 0.000 0.548 355 A N 6.414 129.251 122.820 0.028 0.000 2.990 355 A HA 0.301 4.634 4.320 0.022 0.000 0.282 355 A C -0.470 177.140 177.584 0.043 0.000 1.688 355 A CA -0.352 51.703 52.037 0.030 0.000 1.391 355 A CB -0.951 18.063 19.000 0.024 0.000 1.112 355 A HN 0.665 nan 8.150 nan 0.000 0.588 356 N N 1.472 120.192 118.700 0.034 0.000 2.476 356 N HA 0.595 5.348 4.740 0.022 0.000 0.257 356 N C -1.051 174.459 175.510 0.000 0.000 0.970 356 N CA -0.256 52.809 53.050 0.025 0.000 0.938 356 N CB 1.445 39.950 38.487 0.029 0.000 1.144 356 N HN 0.299 nan 8.380 nan 0.000 0.500 357 L N 0.816 122.033 121.223 -0.010 0.000 2.333 357 L HA 0.635 4.988 4.340 0.022 0.000 0.263 357 L C 0.337 177.154 176.870 -0.089 0.000 1.014 357 L CA -0.504 54.322 54.840 -0.024 0.000 0.820 357 L CB 1.928 44.005 42.059 0.031 0.000 1.352 357 L HN 0.328 nan 8.230 nan 0.000 0.421 358 T N 0.991 115.471 114.554 -0.123 0.000 2.848 358 T HA 0.599 4.962 4.350 0.022 0.000 0.285 358 T C -0.973 173.756 174.700 0.048 0.000 0.995 358 T CA -0.426 61.575 62.100 -0.164 0.000 0.970 358 T CB 2.033 70.590 68.868 -0.518 0.000 0.976 358 T HN 0.442 nan 8.240 nan 0.000 0.441 359 V N 5.201 125.159 119.914 0.073 0.000 2.547 359 V HA 0.983 5.116 4.120 0.022 0.000 0.299 359 V C -1.321 174.921 176.094 0.246 0.000 1.040 359 V CA -0.749 61.633 62.300 0.135 0.000 0.913 359 V CB 0.613 32.473 31.823 0.063 0.000 0.992 359 V HN 0.844 nan 8.190 nan 0.000 0.449 360 F N 3.035 122.969 119.950 -0.026 0.000 2.686 360 F HA 0.876 5.416 4.527 0.021 0.000 0.311 360 F C -1.011 174.747 175.800 -0.071 0.000 1.128 360 F CA -0.979 57.000 58.000 -0.035 0.000 0.946 360 F CB 1.034 40.028 39.000 -0.010 0.000 1.336 360 F HN 0.632 nan 8.300 nan 0.000 0.457 361 D N -0.133 120.231 120.400 -0.060 0.000 2.487 361 D HA 0.372 5.025 4.640 0.022 0.000 0.262 361 D C 0.910 177.084 176.300 -0.210 0.000 1.130 361 D CA -0.723 53.184 54.000 -0.155 0.000 1.038 361 D CB 0.730 41.506 40.800 -0.040 0.000 1.142 361 D HN 0.634 nan 8.370 nan 0.000 0.575 362 R N -0.334 120.065 120.500 -0.169 0.000 2.190 362 R HA -0.183 4.170 4.340 0.022 0.000 0.255 362 R C 0.243 176.516 176.300 -0.045 0.000 1.143 362 R CA 2.101 58.127 56.100 -0.124 0.000 0.965 362 R CB -0.472 29.805 30.300 -0.040 0.000 0.889 362 R HN 0.617 nan 8.270 nan 0.000 0.448 363 D N -0.951 119.486 120.400 0.060 0.000 2.388 363 D HA 0.067 4.720 4.640 0.022 0.000 0.221 363 D C -0.261 176.266 176.300 0.378 0.000 1.133 363 D CA -0.058 54.075 54.000 0.222 0.000 0.831 363 D CB 0.096 40.980 40.800 0.140 0.000 0.962 363 D HN 0.120 nan 8.370 nan 0.000 0.502 364 F N 0.726 120.776 119.950 0.167 0.000 3.058 364 F HA -0.238 4.302 4.527 0.020 0.000 0.295 364 F C 0.103 175.994 175.800 0.152 0.000 0.875 364 F CA 0.103 58.228 58.000 0.209 0.000 1.150 364 F CB -1.917 37.124 39.000 0.069 0.000 1.175 364 F HN 0.012 nan 8.300 nan 0.000 0.599 365 N N 0.968 119.823 118.700 0.258 0.000 2.422 365 N HA 0.423 5.176 4.740 0.022 0.000 0.266 365 N C -0.094 175.535 175.510 0.199 0.000 1.007 365 N CA -0.333 52.826 53.050 0.182 0.000 0.941 365 N CB 1.865 40.425 38.487 0.122 0.000 1.115 365 N HN -0.047 nan 8.380 nan 0.000 0.492 366 V N 3.448 123.462 119.914 0.166 0.000 2.655 366 V HA 0.005 4.138 4.120 0.022 0.000 0.300 366 V C 1.454 177.595 176.094 0.078 0.000 1.044 366 V CA 0.431 62.815 62.300 0.141 0.000 1.095 366 V CB 0.787 32.651 31.823 0.068 0.000 0.952 366 V HN 0.564 nan 8.190 nan 0.000 0.485 367 K N 2.771 123.209 120.400 0.063 0.000 2.344 367 K HA 0.507 4.840 4.320 0.022 0.000 0.200 367 K C 0.363 176.944 176.600 -0.031 0.000 1.132 367 K CA 0.918 57.221 56.287 0.027 0.000 0.935 367 K CB 0.959 33.486 32.500 0.045 0.000 1.089 367 K HN 0.731 nan 8.250 nan 0.000 0.496 368 A N 0.840 123.612 122.820 -0.081 0.000 2.552 368 A HA 0.698 5.031 4.320 0.022 0.000 0.288 368 A C -0.921 176.512 177.584 -0.251 0.000 1.193 368 A CA -0.310 51.568 52.037 -0.265 0.000 0.713 368 A CB 1.390 20.059 19.000 -0.551 0.000 1.305 368 A HN 0.123 nan 8.150 nan 0.000 0.424 369 T N -2.696 111.646 114.554 -0.353 0.000 2.883 369 T HA 0.650 5.013 4.350 0.022 0.000 0.301 369 T C -1.257 173.300 174.700 -0.238 0.000 1.158 369 T CA -0.298 61.657 62.100 -0.241 0.000 1.007 369 T CB 1.004 69.762 68.868 -0.183 0.000 1.186 369 T HN 2.050 nan 8.240 nan 0.000 0.499 370 V N 1.580 121.443 119.914 -0.085 0.000 2.487 370 V HA 0.792 4.925 4.120 0.022 0.000 0.298 370 V C -1.320 174.796 176.094 0.035 0.000 1.028 370 V CA -0.537 61.778 62.300 0.025 0.000 0.860 370 V CB 1.237 33.161 31.823 0.168 0.000 0.991 370 V HN 0.959 nan 8.190 nan 0.000 0.427 371 V N 7.137 127.086 119.914 0.059 0.000 2.448 371 V HA 0.537 4.670 4.120 0.022 0.000 0.295 371 V C 0.498 176.645 176.094 0.088 0.000 1.025 371 V CA -0.766 61.580 62.300 0.076 0.000 0.859 371 V CB 1.443 33.330 31.823 0.106 0.000 0.988 371 V HN 1.015 nan 8.190 nan 0.000 0.431 372 N N 4.113 122.860 118.700 0.079 0.000 2.710 372 N HA -0.250 4.503 4.740 0.022 0.000 0.249 372 N C 1.225 176.793 175.510 0.098 0.000 1.059 372 N CA 1.350 54.446 53.050 0.077 0.000 0.720 372 N CB -0.786 37.745 38.487 0.073 0.000 0.983 372 N HN 1.500 nan 8.380 nan 0.000 0.544 373 G N -1.239 107.633 108.800 0.120 0.000 2.199 373 G HA2 -0.361 3.612 3.960 0.022 0.000 0.254 373 G HA3 -0.361 3.612 3.960 0.022 0.000 0.254 373 G C -0.063 174.997 174.900 0.267 0.000 0.982 373 G CA 0.692 45.905 45.100 0.189 0.000 0.632 373 G HN 0.587 nan 8.290 nan 0.000 0.529 374 Q N 0.107 120.017 119.800 0.182 0.000 2.274 374 Q HA 0.653 5.006 4.340 0.022 0.000 0.256 374 Q C -0.370 175.735 176.000 0.174 0.000 0.927 374 Q CA -0.982 54.914 55.803 0.155 0.000 0.939 374 Q CB 0.469 29.268 28.738 0.103 0.000 1.201 374 Q HN 0.401 nan 8.270 nan 0.000 0.426 375 Y N 2.578 122.898 120.300 0.032 0.000 2.316 375 Y HA 0.358 4.921 4.550 0.021 0.000 0.324 375 Y C 0.516 176.419 175.900 0.005 0.000 1.267 375 Y CA 0.215 58.332 58.100 0.028 0.000 1.311 375 Y CB 1.113 39.560 38.460 -0.020 0.000 1.267 375 Y HN 0.781 nan 8.280 nan 0.000 0.516 376 E N 0.545 120.417 120.200 -0.546 0.000 4.448 376 E HA 0.361 4.724 4.350 0.022 0.000 0.159 376 E C -1.298 175.174 176.600 -0.213 0.000 1.117 376 E CA -0.682 55.564 56.400 -0.256 0.000 0.873 376 E CB 1.579 31.180 29.700 -0.165 0.000 1.896 376 E HN 0.484 nan 8.360 nan 0.000 0.412 377 Q N 0.000 119.704 119.800 -0.161 0.000 2.315 377 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 377 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 377 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 377 Q HN 0.000 nan 8.270 nan 0.000 0.481