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 3jv7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVVVDIPT PTPGPGEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYAYGLPLTL GHEGVGTVAE LGEGVTGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGQGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.714 32.600 0.190 0.000 1.302 2 K N 1.561 122.009 120.400 0.080 0.000 2.276 2 K HA 0.813 5.134 4.320 0.000 0.000 0.283 2 K C -1.151 175.486 176.600 0.061 0.000 1.044 2 K CA 0.123 56.446 56.287 0.059 0.000 0.944 2 K CB 1.246 33.773 32.500 0.046 0.000 1.012 2 K HN 0.788 nan 8.250 nan 0.000 0.472 3 A N 2.984 125.839 122.820 0.057 0.000 2.566 3 A HA 0.575 4.896 4.320 0.000 0.000 0.292 3 A C -1.502 176.117 177.584 0.059 0.000 1.112 3 A CA -0.740 51.333 52.037 0.061 0.000 0.707 3 A CB 1.817 20.858 19.000 0.068 0.000 1.302 3 A HN 0.422 nan 8.150 nan 0.000 0.409 4 V N 1.555 121.511 119.914 0.069 0.000 2.384 4 V HA 0.470 4.591 4.120 0.000 0.000 0.287 4 V C -0.355 175.789 176.094 0.084 0.000 1.020 4 V CA -0.211 62.137 62.300 0.079 0.000 0.850 4 V CB 1.101 32.986 31.823 0.104 0.000 0.987 4 V HN 0.886 nan 8.190 nan 0.000 0.436 5 Q N 2.766 122.611 119.800 0.074 0.000 2.375 5 Q HA 0.440 4.780 4.340 0.000 0.000 0.271 5 Q C -1.303 174.764 176.000 0.110 0.000 1.074 5 Q CA -0.780 55.075 55.803 0.086 0.000 0.808 5 Q CB 3.229 32.006 28.738 0.066 0.000 1.327 5 Q HN 0.807 nan 8.270 nan 0.000 0.441 6 Y N 1.868 122.143 120.300 -0.041 0.000 2.480 6 Y HA 0.032 4.582 4.550 0.000 0.000 0.341 6 Y C 0.804 176.667 175.900 -0.062 0.000 1.031 6 Y CA 0.389 58.437 58.100 -0.087 0.000 1.295 6 Y CB 0.685 39.081 38.460 -0.106 0.000 1.162 6 Y HN 0.785 nan 8.280 nan 0.000 0.523 7 T N 0.360 114.788 114.554 -0.210 0.000 2.955 7 T HA 0.187 4.537 4.350 0.000 0.000 0.251 7 T C 0.074 174.571 174.700 -0.338 0.000 1.002 7 T CA -0.230 61.738 62.100 -0.220 0.000 0.970 7 T CB 0.357 69.168 68.868 -0.094 0.000 1.091 7 T HN 0.614 nan 8.240 nan 0.000 0.495 8 E N 0.727 120.649 120.200 -0.463 0.000 2.290 8 E HA 0.403 4.753 4.350 0.000 0.000 0.274 8 E C -1.056 175.251 176.600 -0.489 0.000 0.889 8 E CA -0.979 55.193 56.400 -0.379 0.000 0.760 8 E CB 1.509 31.096 29.700 -0.188 0.000 1.206 8 E HN 0.021 nan 8.360 nan 0.000 0.419 9 I N 4.066 124.383 120.570 -0.422 0.000 2.752 9 I HA 0.037 4.208 4.170 0.000 0.000 0.286 9 I C 1.412 177.463 176.117 -0.110 0.000 1.180 9 I CA 2.018 63.138 61.300 -0.299 0.000 1.404 9 I CB -0.215 37.664 38.000 -0.201 0.000 1.389 9 I HN 0.999 nan 8.210 nan 0.000 0.549 10 G N 4.570 113.380 108.800 0.017 0.000 2.194 10 G HA2 -0.219 3.741 3.960 0.000 0.000 0.236 10 G HA3 -0.219 3.741 3.960 0.000 0.000 0.236 10 G C 0.484 175.393 174.900 0.015 0.000 0.987 10 G CA 0.202 45.305 45.100 0.005 0.000 0.635 10 G HN 0.553 nan 8.290 nan 0.000 0.520 11 S N 0.196 115.924 115.700 0.046 0.000 2.730 11 S HA 0.585 5.055 4.470 0.000 0.000 0.284 11 S C 0.254 174.891 174.600 0.062 0.000 1.153 11 S CA -0.654 57.561 58.200 0.025 0.000 0.995 11 S CB 1.416 64.606 63.200 -0.017 0.000 1.058 11 S HN 0.435 nan 8.310 nan 0.000 0.552 12 E N 1.469 121.678 120.200 0.016 0.000 2.349 12 E HA 0.253 4.603 4.350 0.000 0.000 0.265 12 E C -2.370 174.245 176.600 0.025 0.000 1.064 12 E CA -1.808 54.590 56.400 -0.004 0.000 0.886 12 E CB 0.082 29.775 29.700 -0.012 0.000 1.036 12 E HN 0.252 nan 8.360 nan 0.000 0.413 13 P HA -0.025 nan 4.420 nan 0.000 0.269 13 P C -0.956 176.363 177.300 0.032 0.000 1.209 13 P CA -0.068 63.041 63.100 0.015 0.000 0.776 13 P CB 0.488 32.149 31.700 -0.065 0.000 0.876 14 V N 0.046 119.983 119.914 0.039 0.000 2.735 14 V HA 0.466 4.586 4.120 0.000 0.000 0.310 14 V C -0.291 175.826 176.094 0.038 0.000 1.061 14 V CA -1.119 61.200 62.300 0.031 0.000 0.913 14 V CB 1.955 33.788 31.823 0.018 0.000 1.005 14 V HN 0.174 nan 8.190 nan 0.000 0.428 15 V N 5.046 124.982 119.914 0.036 0.000 2.470 15 V HA 0.419 4.540 4.120 0.000 0.000 0.276 15 V C 0.594 176.708 176.094 0.032 0.000 1.040 15 V CA 0.578 62.901 62.300 0.038 0.000 1.008 15 V CB 0.829 32.673 31.823 0.035 0.000 0.990 15 V HN 1.026 nan 8.190 nan 0.000 0.477 16 V N 2.061 121.997 119.914 0.036 0.000 3.204 16 V HA 0.770 4.890 4.120 0.000 0.000 0.316 16 V C -0.742 175.374 176.094 0.036 0.000 1.160 16 V CA -0.997 61.322 62.300 0.032 0.000 1.044 16 V CB 2.269 34.110 31.823 0.031 0.000 1.136 16 V HN 0.726 nan 8.190 nan 0.000 0.455 17 D N 0.380 120.800 120.400 0.033 0.000 2.421 17 D HA 0.600 5.240 4.640 0.000 0.000 0.254 17 D C -0.446 175.875 176.300 0.034 0.000 1.238 17 D CA -0.400 53.622 54.000 0.036 0.000 0.919 17 D CB 0.976 41.795 40.800 0.031 0.000 1.152 17 D HN 0.910 nan 8.370 nan 0.000 0.552 18 I N -0.405 120.189 120.570 0.042 0.000 3.023 18 I HA 0.782 4.953 4.170 0.000 0.000 0.312 18 I C -2.390 173.750 176.117 0.038 0.000 1.056 18 I CA -2.873 58.450 61.300 0.038 0.000 1.033 18 I CB 1.506 39.531 38.000 0.042 0.000 1.233 18 I HN 0.074 nan 8.210 nan 0.000 0.462 19 P HA 0.131 nan 4.420 nan 0.000 0.269 19 P C -0.781 176.531 177.300 0.020 0.000 1.215 19 P CA 0.008 63.119 63.100 0.019 0.000 0.780 19 P CB 0.368 32.075 31.700 0.013 0.000 0.898 20 T N 4.055 118.606 114.554 -0.005 0.000 2.779 20 T HA 0.281 4.631 4.350 0.000 0.000 0.296 20 T C -1.954 172.716 174.700 -0.050 0.000 0.938 20 T CA -0.840 61.236 62.100 -0.041 0.000 1.119 20 T CB -0.479 68.300 68.868 -0.149 0.000 0.891 20 T HN 0.313 nan 8.240 nan 0.000 0.526 21 P HA 0.282 nan 4.420 nan 0.000 0.270 21 P C -0.467 176.811 177.300 -0.036 0.000 1.223 21 P CA -0.383 62.713 63.100 -0.006 0.000 0.785 21 P CB 0.448 32.169 31.700 0.034 0.000 0.923 22 T N 2.279 116.822 114.554 -0.018 0.000 2.824 22 T HA 0.447 4.797 4.350 0.000 0.000 0.282 22 T C -2.541 172.157 174.700 -0.004 0.000 0.993 22 T CA -1.356 60.729 62.100 -0.024 0.000 0.967 22 T CB 0.948 69.801 68.868 -0.024 0.000 0.960 22 T HN 0.221 nan 8.240 nan 0.000 0.441 23 P HA 0.316 nan 4.420 nan 0.000 0.271 23 P C 0.407 177.708 177.300 0.002 0.000 1.233 23 P CA -0.149 62.954 63.100 0.005 0.000 0.764 23 P CB 0.380 32.082 31.700 0.003 0.000 0.825 24 G N 4.499 113.302 108.800 0.005 0.000 2.563 24 G HA2 0.365 4.326 3.960 0.000 0.000 0.283 24 G HA3 0.365 4.326 3.960 0.000 0.000 0.283 24 G C -2.559 172.338 174.900 -0.005 0.000 1.309 24 G CA -1.576 43.525 45.100 0.002 0.000 1.022 24 G HN 0.282 nan 8.290 nan 0.000 0.501 25 P HA 0.153 nan 4.420 nan 0.000 0.262 25 P C 0.935 178.221 177.300 -0.023 0.000 1.182 25 P CA 1.642 64.735 63.100 -0.013 0.000 0.761 25 P CB 0.815 32.508 31.700 -0.011 0.000 0.795 26 G N 2.033 110.816 108.800 -0.028 0.000 2.267 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 26 G C 0.124 174.988 174.900 -0.058 0.000 0.998 26 G CA -0.138 44.933 45.100 -0.047 0.000 0.620 26 G HN 0.552 nan 8.290 nan 0.000 0.529 27 E N -0.349 119.827 120.200 -0.041 0.000 2.318 27 E HA 0.662 5.012 4.350 0.000 0.000 0.265 27 E C -0.374 176.212 176.600 -0.024 0.000 1.069 27 E CA -0.524 55.852 56.400 -0.039 0.000 0.893 27 E CB 1.322 31.015 29.700 -0.012 0.000 1.076 27 E HN 0.305 nan 8.360 nan 0.000 0.414 28 I N 1.951 122.507 120.570 -0.023 0.000 2.498 28 I HA 0.158 4.328 4.170 0.000 0.000 0.290 28 I C -1.102 175.025 176.117 0.016 0.000 1.032 28 I CA -0.738 60.552 61.300 -0.016 0.000 1.073 28 I CB 1.550 39.512 38.000 -0.062 0.000 1.251 28 I HN 0.267 nan 8.210 nan 0.000 0.426 29 L N 7.530 128.770 121.223 0.029 0.000 2.265 29 L HA 0.517 4.858 4.340 0.000 0.000 0.288 29 L C -0.953 175.975 176.870 0.096 0.000 1.058 29 L CA 0.137 55.018 54.840 0.068 0.000 0.809 29 L CB 0.413 42.499 42.059 0.045 0.000 1.179 29 L HN 0.430 nan 8.230 nan 0.000 0.429 30 L N 4.445 125.743 121.223 0.125 0.000 2.309 30 L HA 0.453 4.793 4.340 0.000 0.000 0.282 30 L C -0.052 176.919 176.870 0.167 0.000 1.036 30 L CA -1.061 53.842 54.840 0.105 0.000 0.806 30 L CB 1.371 43.458 42.059 0.047 0.000 1.220 30 L HN 0.510 nan 8.230 nan 0.000 0.429 31 K N 2.583 123.036 120.400 0.087 0.000 2.315 31 K HA 0.212 4.532 4.320 0.000 0.000 0.291 31 K C -0.774 175.734 176.600 -0.153 0.000 1.074 31 K CA -0.257 55.930 56.287 -0.166 0.000 0.936 31 K CB 0.442 32.876 32.500 -0.109 0.000 1.049 31 K HN 0.318 nan 8.250 nan 0.000 0.471 32 V N 5.303 125.100 119.914 -0.195 0.000 2.485 32 V HA -0.021 4.099 4.120 0.000 0.000 0.287 32 V C 1.434 177.465 176.094 -0.105 0.000 1.022 32 V CA 0.784 63.022 62.300 -0.103 0.000 1.067 32 V CB 0.528 32.307 31.823 -0.074 0.000 0.967 32 V HN 1.063 nan 8.190 nan 0.000 0.479 33 T N 1.334 115.851 114.554 -0.062 0.000 3.023 33 T HA 0.524 4.874 4.350 0.000 0.000 0.249 33 T C 0.478 175.157 174.700 -0.035 0.000 1.050 33 T CA 0.499 62.569 62.100 -0.051 0.000 1.088 33 T CB 0.480 69.326 68.868 -0.035 0.000 0.946 33 T HN 1.060 nan 8.240 nan 0.000 0.480 34 A N 0.294 123.099 122.820 -0.025 0.000 2.513 34 A HA 0.804 5.125 4.320 0.000 0.000 0.296 34 A C -1.173 176.404 177.584 -0.012 0.000 1.052 34 A CA -0.557 51.471 52.037 -0.016 0.000 0.714 34 A CB 1.113 20.107 19.000 -0.011 0.000 1.279 34 A HN 0.850 nan 8.150 nan 0.000 0.397 35 A N 1.376 124.188 122.820 -0.013 0.000 2.335 35 A HA 0.786 5.106 4.320 0.000 0.000 0.304 35 A C 0.322 177.881 177.584 -0.041 0.000 1.118 35 A CA 0.062 52.086 52.037 -0.022 0.000 0.757 35 A CB 0.943 19.935 19.000 -0.014 0.000 1.188 35 A HN 2.043 nan 8.150 nan 0.000 0.460 36 G N 1.206 109.968 108.800 -0.063 0.000 2.415 36 G HA2 0.516 4.476 3.960 0.000 0.000 0.269 36 G HA3 0.516 4.476 3.960 0.000 0.000 0.269 36 G C -0.486 174.323 174.900 -0.151 0.000 1.209 36 G CA -0.326 44.722 45.100 -0.087 0.000 0.835 36 G HN 0.554 nan 8.290 nan 0.000 0.534 37 L N 1.013 122.133 121.223 -0.171 0.000 2.350 37 L HA 0.454 4.794 4.340 0.000 0.000 0.275 37 L C 0.491 177.290 176.870 -0.118 0.000 1.099 37 L CA -0.282 54.432 54.840 -0.210 0.000 0.808 37 L CB 1.446 43.227 42.059 -0.462 0.000 1.149 37 L HN 0.548 nan 8.230 nan 0.000 0.442 38 C N 1.262 120.534 119.300 -0.046 0.000 2.634 38 C HA 0.351 4.811 4.460 0.000 0.000 0.313 38 C C 1.790 176.866 174.990 0.144 0.000 1.198 38 C CA -0.528 58.505 59.018 0.025 0.000 1.605 38 C CB 0.988 28.725 27.740 -0.005 0.000 2.196 38 C HN 0.999 nan 8.230 nan 0.000 0.486 39 H N 1.445 120.563 119.070 0.080 0.000 2.456 39 H HA -0.053 4.503 4.556 0.000 0.000 0.296 39 H C 1.949 177.351 175.328 0.123 0.000 1.079 39 H CA 2.323 58.430 56.048 0.099 0.000 1.322 39 H CB 0.557 30.369 29.762 0.083 0.000 1.388 39 H HN 0.709 nan 8.280 nan 0.000 0.538 40 S N -0.030 115.820 115.700 0.250 0.000 2.419 40 S HA -0.155 4.316 4.470 0.000 0.000 0.235 40 S C 1.411 176.126 174.600 0.191 0.000 1.019 40 S CA 1.193 59.512 58.200 0.199 0.000 0.982 40 S CB -0.095 63.152 63.200 0.077 0.000 0.789 40 S HN 0.561 nan 8.310 nan 0.000 0.490 41 D N 1.504 122.008 120.400 0.174 0.000 2.144 41 D HA -0.030 4.610 4.640 0.000 0.000 0.199 41 D C 1.794 178.026 176.300 -0.113 0.000 0.984 41 D CA 0.820 54.850 54.000 0.050 0.000 0.834 41 D CB -0.291 40.544 40.800 0.059 0.000 0.955 41 D HN 0.381 nan 8.370 nan 0.000 0.465 42 I N 0.118 120.620 120.570 -0.113 0.000 2.226 42 I HA -0.249 3.921 4.170 0.000 0.000 0.245 42 I C 2.275 178.329 176.117 -0.104 0.000 1.100 42 I CA 0.674 61.852 61.300 -0.204 0.000 1.374 42 I CB -0.217 37.557 38.000 -0.377 0.000 1.057 42 I HN -0.101 nan 8.210 nan 0.000 0.413 43 F N 1.194 121.096 119.950 -0.080 0.000 2.102 43 F HA -0.226 4.301 4.527 0.000 0.000 0.298 43 F C 2.396 178.155 175.800 -0.068 0.000 1.105 43 F CA 1.633 59.609 58.000 -0.041 0.000 1.239 43 F CB -0.226 38.788 39.000 0.023 0.000 0.991 43 F HN -0.246 nan 8.300 nan 0.000 0.474 44 V N 0.620 120.630 119.914 0.159 0.000 2.255 44 V HA -0.380 3.741 4.120 0.000 0.000 0.247 44 V C 2.375 178.374 176.094 -0.157 0.000 1.051 44 V CA 2.417 64.772 62.300 0.091 0.000 1.018 44 V CB -0.608 31.329 31.823 0.190 0.000 0.641 44 V HN 0.387 nan 8.190 nan 0.000 0.445 45 M N -0.426 118.932 119.600 -0.404 0.000 2.460 45 M HA -0.123 4.357 4.480 0.000 0.000 0.263 45 M C 1.176 177.245 176.300 -0.385 0.000 1.071 45 M CA 1.173 56.033 55.300 -0.734 0.000 1.096 45 M CB -0.307 31.766 32.600 -0.879 0.000 1.408 45 M HN 0.323 nan 8.290 nan 0.000 0.463 46 D N -0.248 119.960 120.400 -0.319 0.000 2.360 46 D HA 0.153 4.793 4.640 0.000 0.000 0.210 46 D C 0.372 176.493 176.300 -0.299 0.000 1.047 46 D CA 0.310 54.136 54.000 -0.289 0.000 0.854 46 D CB 0.140 40.751 40.800 -0.314 0.000 0.936 46 D HN 0.290 nan 8.370 nan 0.000 0.514 47 M N 1.596 121.021 119.600 -0.292 0.000 2.249 47 M HA 0.117 4.597 4.480 0.000 0.000 0.340 47 M C -2.039 174.202 176.300 -0.099 0.000 1.166 47 M CA -1.035 54.140 55.300 -0.208 0.000 1.115 47 M CB 0.188 32.745 32.600 -0.073 0.000 1.606 47 M HN -0.267 nan 8.290 nan 0.000 0.448 48 P HA 0.062 nan 4.420 nan 0.000 0.270 48 P C -0.091 177.209 177.300 0.000 0.000 1.223 48 P CA -0.060 63.013 63.100 -0.044 0.000 0.785 48 P CB 0.487 32.162 31.700 -0.041 0.000 0.923 49 A N 2.205 125.023 122.820 -0.004 0.000 1.978 49 A HA -0.186 4.134 4.320 0.000 0.000 0.220 49 A C 2.051 179.660 177.584 0.040 0.000 1.170 49 A CA 2.176 54.225 52.037 0.020 0.000 0.636 49 A CB -1.636 17.359 19.000 -0.009 0.000 0.810 49 A HN 0.567 nan 8.150 nan 0.000 0.448 50 A N -1.532 121.298 122.820 0.015 0.000 2.119 50 A HA -0.055 4.265 4.320 0.000 0.000 0.217 50 A C 2.023 179.611 177.584 0.007 0.000 1.153 50 A CA 1.519 53.562 52.037 0.010 0.000 0.692 50 A CB -0.258 18.742 19.000 -0.001 0.000 0.799 50 A HN 0.674 nan 8.150 nan 0.000 0.458 51 Q N -2.292 117.516 119.800 0.013 0.000 2.402 51 Q HA 0.075 4.415 4.340 0.000 0.000 0.231 51 Q C -0.157 175.830 176.000 -0.021 0.000 0.888 51 Q CA -0.419 55.380 55.803 -0.007 0.000 0.938 51 Q CB 0.158 28.888 28.738 -0.013 0.000 1.086 51 Q HN 0.555 nan 8.270 nan 0.000 0.543 52 Y N 0.416 120.653 120.300 -0.105 0.000 2.632 52 Y HA 0.150 4.700 4.550 0.000 0.000 0.329 52 Y C 0.235 176.053 175.900 -0.136 0.000 1.174 52 Y CA 0.844 58.859 58.100 -0.141 0.000 1.469 52 Y CB 0.954 39.382 38.460 -0.053 0.000 1.242 52 Y HN 0.135 nan 8.280 nan 0.000 0.540 53 A N 5.031 127.324 122.820 -0.878 0.000 2.551 53 A HA 0.137 4.457 4.320 0.000 0.000 0.252 53 A C 0.394 177.696 177.584 -0.469 0.000 1.199 53 A CA -0.184 51.531 52.037 -0.536 0.000 0.972 53 A CB -0.225 18.598 19.000 -0.295 0.000 1.153 53 A HN 0.748 nan 8.150 nan 0.000 0.559 54 Y N 0.511 120.241 120.300 -0.951 0.000 2.546 54 Y HA 0.380 4.931 4.550 0.000 0.000 0.287 54 Y C 1.546 177.321 175.900 -0.210 0.000 1.158 54 Y CA -0.055 57.762 58.100 -0.471 0.000 1.307 54 Y CB -0.623 37.665 38.460 -0.288 0.000 1.036 54 Y HN 0.471 nan 8.280 nan 0.000 0.532 55 G N 0.491 109.259 108.800 -0.053 0.000 2.722 55 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 55 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 55 G C -1.194 173.890 174.900 0.306 0.000 1.282 55 G CA -0.754 44.447 45.100 0.167 0.000 0.817 55 G HN 0.154 nan 8.290 nan 0.000 0.605 56 L N 2.469 123.803 121.223 0.185 0.000 2.346 56 L HA 0.606 4.947 4.340 0.000 0.000 0.276 56 L C -1.467 175.425 176.870 0.037 0.000 1.006 56 L CA -1.899 52.984 54.840 0.072 0.000 0.817 56 L CB 1.883 43.910 42.059 -0.053 0.000 1.272 56 L HN 0.578 nan 8.230 nan 0.000 0.421 57 P HA 0.508 nan 4.420 nan 0.000 0.279 57 P C -1.458 175.897 177.300 0.092 0.000 1.282 57 P CA -0.640 62.473 63.100 0.022 0.000 0.788 57 P CB 0.859 32.569 31.700 0.015 0.000 1.139 58 L N -0.620 120.679 121.223 0.128 0.000 2.438 58 L HA 0.398 4.738 4.340 0.000 0.000 0.270 58 L C -0.749 176.203 176.870 0.138 0.000 0.972 58 L CA -0.128 54.814 54.840 0.169 0.000 0.831 58 L CB 1.714 43.950 42.059 0.295 0.000 1.273 58 L HN 0.272 nan 8.230 nan 0.000 0.405 59 T N 6.044 120.660 114.554 0.104 0.000 2.752 59 T HA 0.422 4.772 4.350 0.000 0.000 0.295 59 T C 0.506 175.262 174.700 0.094 0.000 0.923 59 T CA -0.046 62.108 62.100 0.091 0.000 1.112 59 T CB -0.225 68.689 68.868 0.077 0.000 0.884 59 T HN 0.451 nan 8.240 nan 0.000 0.525 60 L N 2.195 123.479 121.223 0.102 0.000 2.476 60 L HA 0.570 4.910 4.340 0.000 0.000 0.255 60 L C 1.127 178.060 176.870 0.104 0.000 1.218 60 L CA -0.280 54.626 54.840 0.109 0.000 0.819 60 L CB 0.238 42.357 42.059 0.100 0.000 1.119 60 L HN 0.885 nan 8.230 nan 0.000 0.485 61 G N 0.418 109.282 108.800 0.106 0.000 3.017 61 G HA2 -0.121 3.839 3.960 0.000 0.000 0.680 61 G HA3 -0.121 3.839 3.960 0.000 0.000 0.680 61 G C -0.073 174.843 174.900 0.027 0.000 1.179 61 G CA -0.151 44.963 45.100 0.023 0.000 1.142 61 G HN 0.974 nan 8.290 nan 0.000 0.489 62 H N 0.048 119.132 119.070 0.024 0.000 2.586 62 H HA 0.279 4.835 4.556 0.000 0.000 0.273 62 H C 0.086 175.481 175.328 0.112 0.000 0.997 62 H CA 0.360 56.438 56.048 0.050 0.000 1.177 62 H CB 1.051 30.834 29.762 0.034 0.000 1.471 62 H HN 0.562 nan 8.280 nan 0.000 0.538 63 E N 1.436 121.569 120.200 -0.113 0.000 2.073 63 E HA 0.459 4.809 4.350 0.000 0.000 0.269 63 E C -0.430 176.171 176.600 0.002 0.000 0.917 63 E CA -0.669 55.718 56.400 -0.022 0.000 0.757 63 E CB 1.701 31.344 29.700 -0.095 0.000 1.111 63 E HN 0.503 nan 8.360 nan 0.000 0.410 64 G N 1.598 110.423 108.800 0.042 0.000 2.643 64 G HA2 0.535 4.495 3.960 0.000 0.000 0.305 64 G HA3 0.535 4.495 3.960 0.000 0.000 0.305 64 G C -0.994 173.925 174.900 0.032 0.000 1.387 64 G CA -0.294 44.826 45.100 0.033 0.000 0.982 64 G HN 0.302 nan 8.290 nan 0.000 0.501 65 V N 0.672 120.595 119.914 0.015 0.000 2.876 65 V HA 1.014 5.134 4.120 0.000 0.000 0.312 65 V C 0.556 176.647 176.094 -0.005 0.000 1.085 65 V CA 0.355 62.660 62.300 0.009 0.000 0.945 65 V CB 1.942 33.769 31.823 0.007 0.000 1.017 65 V HN 1.348 nan 8.190 nan 0.000 0.428 66 G N 1.489 110.283 108.800 -0.010 0.000 2.489 66 G HA2 0.643 4.603 3.960 0.000 0.000 0.305 66 G HA3 0.643 4.603 3.960 0.000 0.000 0.305 66 G C -0.810 174.079 174.900 -0.018 0.000 1.311 66 G CA 0.155 45.243 45.100 -0.020 0.000 0.813 66 G HN 0.869 nan 8.290 nan 0.000 0.480 67 T N -1.835 112.710 114.554 -0.014 0.000 2.855 67 T HA 0.598 4.948 4.350 0.000 0.000 0.281 67 T C -0.061 174.645 174.700 0.010 0.000 1.007 67 T CA -0.608 61.492 62.100 -0.000 0.000 1.009 67 T CB 1.673 70.546 68.868 0.008 0.000 0.983 67 T HN 0.771 nan 8.240 nan 0.000 0.455 68 V N 3.196 123.113 119.914 0.005 0.000 2.458 68 V HA 0.344 4.464 4.120 0.000 0.000 0.287 68 V C 1.366 177.489 176.094 0.048 0.000 1.009 68 V CA 0.660 62.966 62.300 0.010 0.000 1.091 68 V CB -0.373 31.459 31.823 0.014 0.000 0.960 68 V HN 1.207 nan 8.190 nan 0.000 0.476 69 A N 4.503 127.366 122.820 0.071 0.000 1.963 69 A HA 0.289 4.609 4.320 0.000 0.000 0.207 69 A C 0.846 178.468 177.584 0.062 0.000 1.243 69 A CA 0.379 52.475 52.037 0.099 0.000 0.728 69 A CB 0.270 19.391 19.000 0.201 0.000 0.895 69 A HN 0.756 nan 8.150 nan 0.000 0.467 70 E N -0.404 119.823 120.200 0.045 0.000 2.321 70 E HA 0.538 4.888 4.350 0.000 0.000 0.278 70 E C -1.771 174.840 176.600 0.020 0.000 0.902 70 E CA -0.597 55.818 56.400 0.024 0.000 0.758 70 E CB 1.340 31.041 29.700 0.002 0.000 1.213 70 E HN 0.270 nan 8.360 nan 0.000 0.426 71 L N 3.097 124.332 121.223 0.020 0.000 2.307 71 L HA 0.551 4.891 4.340 0.000 0.000 0.282 71 L C 0.961 177.836 176.870 0.009 0.000 1.051 71 L CA -0.766 54.086 54.840 0.019 0.000 0.804 71 L CB 1.292 43.370 42.059 0.031 0.000 1.197 71 L HN 0.660 nan 8.230 nan 0.000 0.431 72 G N 1.270 110.072 108.800 0.003 0.000 2.634 72 G HA2 0.114 4.074 3.960 0.000 0.000 0.255 72 G HA3 0.114 4.074 3.960 0.000 0.000 0.255 72 G C -0.317 174.582 174.900 -0.002 0.000 1.205 72 G CA -0.443 44.656 45.100 -0.002 0.000 0.884 72 G HN 0.725 nan 8.290 nan 0.000 0.549 73 E N -0.419 119.778 120.200 -0.004 0.000 2.480 73 E HA 0.324 4.674 4.350 0.000 0.000 0.258 73 E C 1.395 177.991 176.600 -0.008 0.000 0.984 73 E CA 1.093 57.490 56.400 -0.005 0.000 0.930 73 E CB -0.064 29.633 29.700 -0.005 0.000 0.936 73 E HN 0.963 nan 8.360 nan 0.000 0.466 74 G N 2.809 111.605 108.800 -0.006 0.000 2.241 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 74 G C 0.230 175.125 174.900 -0.008 0.000 0.998 74 G CA 0.015 45.109 45.100 -0.010 0.000 0.621 74 G HN 0.568 nan 8.290 nan 0.000 0.519 75 V N 2.890 122.803 119.914 -0.002 0.000 2.540 75 V HA 0.479 4.599 4.120 0.000 0.000 0.297 75 V C 1.021 177.129 176.094 0.023 0.000 1.024 75 V CA 1.093 63.399 62.300 0.011 0.000 1.105 75 V CB 0.678 32.515 31.823 0.024 0.000 0.938 75 V HN 0.972 nan 8.190 nan 0.000 0.482 76 T N 0.993 115.558 114.554 0.019 0.000 2.906 76 T HA 0.741 5.091 4.350 0.000 0.000 0.295 76 T C 0.609 175.302 174.700 -0.012 0.000 1.075 76 T CA -0.005 62.097 62.100 0.002 0.000 1.005 76 T CB 2.033 70.886 68.868 -0.026 0.000 1.136 76 T HN 1.564 nan 8.240 nan 0.000 0.498 77 G N 0.194 108.944 108.800 -0.083 0.000 2.184 77 G HA2 -0.072 3.888 3.960 0.000 0.000 0.206 77 G HA3 -0.072 3.888 3.960 0.000 0.000 0.206 77 G C -0.316 174.230 174.900 -0.590 0.000 0.995 77 G CA -0.277 44.649 45.100 -0.291 0.000 0.651 77 G HN 0.796 nan 8.290 nan 0.000 0.511 78 F N -0.155 119.782 119.950 -0.023 0.000 2.631 78 F HA 0.686 5.214 4.527 0.000 0.000 0.308 78 F C 0.527 176.322 175.800 -0.009 0.000 1.097 78 F CA -0.222 57.769 58.000 -0.014 0.000 0.952 78 F CB 1.939 40.932 39.000 -0.011 0.000 1.307 78 F HN 0.304 nan 8.300 nan 0.000 0.450 79 G N 0.652 109.568 108.800 0.194 0.000 2.453 79 G HA2 0.571 4.531 3.960 0.000 0.000 0.323 79 G HA3 0.571 4.531 3.960 0.000 0.000 0.323 79 G C -1.250 173.712 174.900 0.103 0.000 1.198 79 G CA -0.909 44.257 45.100 0.109 0.000 0.959 79 G HN 0.493 nan 8.290 nan 0.000 0.482 80 V N 1.189 121.145 119.914 0.070 0.000 2.617 80 V HA 0.364 4.484 4.120 0.000 0.000 0.304 80 V C 1.694 177.821 176.094 0.055 0.000 1.040 80 V CA 2.090 64.425 62.300 0.058 0.000 1.149 80 V CB 0.469 32.319 31.823 0.045 0.000 0.914 80 V HN 1.894 nan 8.190 nan 0.000 0.487 81 G N 3.861 112.693 108.800 0.052 0.000 2.279 81 G HA2 -0.195 3.765 3.960 0.000 0.000 0.223 81 G HA3 -0.195 3.765 3.960 0.000 0.000 0.223 81 G C -0.038 174.891 174.900 0.050 0.000 1.015 81 G CA -0.020 45.107 45.100 0.045 0.000 0.621 81 G HN 0.688 nan 8.290 nan 0.000 0.506 82 D N 1.891 122.336 120.400 0.074 0.000 2.531 82 D HA 0.488 5.128 4.640 0.000 0.000 0.239 82 D C 0.778 177.115 176.300 0.061 0.000 1.144 82 D CA 1.146 55.206 54.000 0.099 0.000 0.869 82 D CB 1.085 42.010 40.800 0.208 0.000 1.160 82 D HN 0.824 nan 8.370 nan 0.000 0.484 83 A N 2.379 125.232 122.820 0.055 0.000 2.362 83 A HA 0.534 4.854 4.320 0.000 0.000 0.276 83 A C -0.002 177.601 177.584 0.031 0.000 1.153 83 A CA -0.499 51.556 52.037 0.030 0.000 0.813 83 A CB 0.344 19.359 19.000 0.026 0.000 1.081 83 A HN 0.430 nan 8.150 nan 0.000 0.507 84 V N -0.550 119.360 119.914 -0.007 0.000 2.925 84 V HA 0.925 5.045 4.120 0.000 0.000 0.311 84 V C 0.006 176.093 176.094 -0.011 0.000 1.104 84 V CA -0.513 61.772 62.300 -0.026 0.000 0.954 84 V CB 1.202 32.929 31.823 -0.160 0.000 1.022 84 V HN 1.565 nan 8.190 nan 0.000 0.427 85 A N 2.603 125.431 122.820 0.013 0.000 2.312 85 A HA 0.867 5.187 4.320 0.000 0.000 0.328 85 A C -0.371 177.245 177.584 0.053 0.000 1.158 85 A CA -0.733 51.323 52.037 0.033 0.000 0.821 85 A CB 1.525 20.552 19.000 0.044 0.000 1.170 85 A HN 1.398 nan 8.150 nan 0.000 0.490 86 V N 2.387 122.347 119.914 0.077 0.000 2.383 86 V HA 0.141 4.261 4.120 0.000 0.000 0.275 86 V C -0.458 175.719 176.094 0.137 0.000 1.036 86 V CA -0.342 62.036 62.300 0.130 0.000 0.889 86 V CB 0.738 32.648 31.823 0.144 0.000 0.985 86 V HN 0.755 nan 8.190 nan 0.000 0.459 87 Y N 4.101 124.436 120.300 0.059 0.000 2.496 87 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 87 Y C 1.247 177.055 175.900 -0.153 0.000 1.080 87 Y CA 0.431 58.492 58.100 -0.065 0.000 1.355 87 Y CB 1.210 39.660 38.460 -0.015 0.000 1.193 87 Y HN 0.694 nan 8.280 nan 0.000 0.523 88 G N 5.702 113.836 108.800 -1.110 0.000 2.408 88 G HA2 -0.022 3.938 3.960 0.000 0.000 0.213 88 G HA3 -0.022 3.938 3.960 0.000 0.000 0.213 88 G C -1.893 172.033 174.900 -1.623 0.000 1.177 88 G CA -0.079 44.239 45.100 -1.304 0.000 0.802 88 G HN 0.568 nan 8.290 nan 0.000 0.533 89 P HA 0.130 nan 4.420 nan 0.000 0.237 89 P C -0.653 176.408 177.300 -0.399 0.000 1.788 89 P CA -1.148 61.334 63.100 -1.031 0.000 1.061 89 P CB -0.371 30.726 31.700 -1.005 0.000 1.967 90 W N 2.192 123.207 121.300 -0.475 0.000 2.264 90 W HA 0.377 5.037 4.660 0.000 0.000 0.331 90 W C 1.016 177.492 176.519 -0.072 0.000 1.364 90 W CA 0.072 57.192 57.345 -0.374 0.000 1.253 90 W CB -0.074 29.192 29.460 -0.325 0.000 1.215 90 W HN 0.204 nan 8.180 nan 0.000 0.561 91 G N 1.096 110.063 108.800 0.278 0.000 2.735 91 G HA2 0.392 4.352 3.960 0.000 0.000 0.301 91 G HA3 0.392 4.352 3.960 0.000 0.000 0.301 91 G C 0.579 175.597 174.900 0.197 0.000 1.279 91 G CA -0.266 44.964 45.100 0.216 0.000 1.019 91 G HN 0.737 nan 8.290 nan 0.000 0.497 92 C N -1.857 117.526 119.300 0.140 0.000 2.432 92 C HA 0.357 4.817 4.460 0.000 0.000 0.280 92 C C 2.329 177.361 174.990 0.070 0.000 1.353 92 C CA 0.727 59.805 59.018 0.100 0.000 1.766 92 C CB -1.082 26.708 27.740 0.083 0.000 1.924 92 C HN 2.169 nan 8.230 nan 0.000 0.509 93 G N -0.008 108.838 108.800 0.076 0.000 2.179 93 G HA2 -0.048 3.912 3.960 0.000 0.000 0.260 93 G HA3 -0.048 3.912 3.960 0.000 0.000 0.260 93 G C 0.909 175.818 174.900 0.015 0.000 0.977 93 G CA 0.792 45.912 45.100 0.032 0.000 0.641 93 G HN 1.613 nan 8.290 nan 0.000 0.533 94 A N -1.019 121.821 122.820 0.033 0.000 2.226 94 A HA 0.550 4.870 4.320 0.000 0.000 0.207 94 A C 1.804 179.416 177.584 0.045 0.000 1.293 94 A CA 1.566 53.620 52.037 0.028 0.000 0.968 94 A CB -0.480 18.535 19.000 0.025 0.000 1.044 94 A HN 1.856 nan 8.150 nan 0.000 0.493 95 C N -1.755 117.584 119.300 0.066 0.000 2.640 95 C HA 0.358 4.819 4.460 0.000 0.000 0.330 95 C C 1.872 176.929 174.990 0.112 0.000 1.416 95 C CA 0.277 59.352 59.018 0.095 0.000 2.396 95 C CB -0.384 27.421 27.740 0.108 0.000 2.330 95 C HN 0.622 nan 8.230 nan 0.000 0.704 96 H N 0.479 119.579 119.070 0.050 0.000 2.353 96 H HA -0.095 4.461 4.556 0.000 0.000 0.300 96 H C 2.178 177.545 175.328 0.066 0.000 1.090 96 H CA 2.561 58.639 56.048 0.050 0.000 1.327 96 H CB -0.260 29.530 29.762 0.046 0.000 1.383 96 H HN 0.862 nan 8.280 nan 0.000 0.508 97 A N 0.348 123.262 122.820 0.157 0.000 1.877 97 A HA -0.165 4.155 4.320 0.000 0.000 0.216 97 A C 2.949 180.574 177.584 0.069 0.000 1.186 97 A CA 1.388 53.505 52.037 0.134 0.000 0.620 97 A CB -1.241 17.887 19.000 0.214 0.000 0.822 97 A HN 0.601 nan 8.150 nan 0.000 0.443 98 C N -0.886 118.458 119.300 0.074 0.000 2.413 98 C HA 0.017 4.478 4.460 0.000 0.000 0.277 98 C C 3.264 178.251 174.990 -0.005 0.000 1.265 98 C CA 0.776 59.824 59.018 0.049 0.000 1.752 98 C CB -1.375 26.404 27.740 0.065 0.000 1.998 98 C HN 0.692 nan 8.230 nan 0.000 0.489 99 A N 0.166 122.967 122.820 -0.032 0.000 2.070 99 A HA -0.159 4.161 4.320 0.000 0.000 0.220 99 A C 2.035 179.566 177.584 -0.088 0.000 1.159 99 A CA 1.206 53.202 52.037 -0.067 0.000 0.656 99 A CB -0.412 18.535 19.000 -0.089 0.000 0.800 99 A HN 0.739 nan 8.150 nan 0.000 0.453 100 R N -1.491 118.954 120.500 -0.092 0.000 2.388 100 R HA 0.267 4.607 4.340 0.000 0.000 0.247 100 R C 1.236 177.518 176.300 -0.031 0.000 0.931 100 R CA 0.450 56.511 56.100 -0.065 0.000 1.082 100 R CB -0.014 30.248 30.300 -0.063 0.000 1.135 100 R HN 0.599 nan 8.270 nan 0.000 0.525 101 G N 1.789 110.563 108.800 -0.044 0.000 2.184 101 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 101 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 101 G C 0.440 175.314 174.900 -0.044 0.000 0.975 101 G CA 0.026 45.081 45.100 -0.074 0.000 0.642 101 G HN 0.358 nan 8.290 nan 0.000 0.536 102 R N 0.735 121.252 120.500 0.028 0.000 4.792 102 R HA 0.289 4.629 4.340 0.000 0.000 0.205 102 R C 1.336 177.685 176.300 0.083 0.000 1.875 102 R CA 0.118 56.262 56.100 0.074 0.000 1.588 102 R CB -0.064 30.350 30.300 0.191 0.000 1.401 102 R HN 0.542 nan 8.270 nan 0.000 0.834 103 E N 1.132 121.384 120.200 0.086 0.000 2.268 103 E HA -0.180 4.170 4.350 0.000 0.000 0.195 103 E C 1.312 177.971 176.600 0.099 0.000 0.995 103 E CA 0.799 57.284 56.400 0.141 0.000 0.836 103 E CB 0.100 29.945 29.700 0.242 0.000 0.763 103 E HN 0.535 nan 8.360 nan 0.000 0.491 104 N N 0.672 119.348 118.700 -0.040 0.000 2.289 104 N HA -0.212 4.528 4.740 0.000 0.000 0.184 104 N C 0.688 176.193 175.510 -0.008 0.000 1.016 104 N CA 1.239 54.187 53.050 -0.170 0.000 0.872 104 N CB -0.416 37.716 38.487 -0.592 0.000 0.973 104 N HN 0.262 nan 8.380 nan 0.000 0.433 105 Y N 0.543 120.957 120.300 0.191 0.000 2.708 105 Y HA 0.299 4.849 4.550 0.000 0.000 0.287 105 Y C 0.579 176.565 175.900 0.143 0.000 1.145 105 Y CA -1.941 56.266 58.100 0.179 0.000 1.249 105 Y CB -0.773 37.786 38.460 0.166 0.000 1.152 105 Y HN 0.080 nan 8.280 nan 0.000 0.532 106 C N 2.154 121.601 119.300 0.245 0.000 2.634 106 C HA 0.139 4.599 4.460 0.000 0.000 0.418 106 C C 1.799 176.887 174.990 0.164 0.000 1.373 106 C CA 0.888 60.017 59.018 0.185 0.000 1.756 106 C CB -0.354 27.481 27.740 0.158 0.000 2.589 106 C HN 0.731 nan 8.230 nan 0.000 0.602 107 T N 2.975 117.613 114.554 0.139 0.000 3.122 107 T HA 0.217 4.567 4.350 0.000 0.000 0.250 107 T C 1.299 176.052 174.700 0.088 0.000 1.067 107 T CA 0.191 62.357 62.100 0.110 0.000 0.966 107 T CB -0.170 68.758 68.868 0.099 0.000 1.002 107 T HN 0.821 nan 8.240 nan 0.000 0.542 108 R N -0.020 120.535 120.500 0.092 0.000 2.453 108 R HA 0.512 4.852 4.340 0.000 0.000 0.233 108 R C 2.477 178.825 176.300 0.080 0.000 0.895 108 R CA 0.748 56.894 56.100 0.078 0.000 1.028 108 R CB -0.569 29.776 30.300 0.075 0.000 1.255 108 R HN 0.420 nan 8.270 nan 0.000 0.571 109 A N 1.838 124.714 122.820 0.094 0.000 1.892 109 A HA -0.162 4.158 4.320 0.000 0.000 0.218 109 A C 2.312 179.942 177.584 0.077 0.000 1.188 109 A CA 2.236 54.331 52.037 0.098 0.000 0.631 109 A CB -0.593 18.476 19.000 0.114 0.000 0.822 109 A HN 0.284 nan 8.150 nan 0.000 0.447 110 A N -0.157 122.702 122.820 0.066 0.000 1.908 110 A HA -0.205 4.115 4.320 0.000 0.000 0.218 110 A C 1.773 179.385 177.584 0.047 0.000 1.181 110 A CA 1.953 54.021 52.037 0.051 0.000 0.627 110 A CB -0.612 18.412 19.000 0.040 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.445 111 D N -0.119 120.309 120.400 0.048 0.000 2.178 111 D HA -0.052 4.589 4.640 0.000 0.000 0.202 111 D C 1.661 177.988 176.300 0.045 0.000 0.974 111 D CA 0.876 54.901 54.000 0.042 0.000 0.841 111 D CB -0.241 40.583 40.800 0.041 0.000 0.953 111 D HN 0.452 nan 8.370 nan 0.000 0.478 112 L N -0.286 120.970 121.223 0.054 0.000 2.591 112 L HA 0.170 4.510 4.340 0.000 0.000 0.228 112 L C 1.258 178.165 176.870 0.062 0.000 1.133 112 L CA 0.215 55.089 54.840 0.057 0.000 0.880 112 L CB -0.126 41.972 42.059 0.065 0.000 1.033 112 L HN 0.068 nan 8.230 nan 0.000 0.450 113 G N 1.361 110.197 108.800 0.060 0.000 2.198 113 G HA2 -0.295 3.666 3.960 0.000 0.000 0.260 113 G HA3 -0.295 3.666 3.960 0.000 0.000 0.260 113 G C 0.182 175.127 174.900 0.075 0.000 1.025 113 G CA -0.089 45.047 45.100 0.060 0.000 0.769 113 G HN 0.341 nan 8.290 nan 0.000 0.507 114 I N 1.944 122.570 120.570 0.093 0.000 2.396 114 I HA 0.409 4.579 4.170 0.000 0.000 0.289 114 I C 0.962 177.133 176.117 0.090 0.000 1.056 114 I CA 0.343 61.723 61.300 0.134 0.000 1.365 114 I CB 0.943 39.047 38.000 0.173 0.000 1.407 114 I HN 0.301 nan 8.210 nan 0.000 0.509 115 T N 3.868 118.452 114.554 0.051 0.000 2.907 115 T HA 0.580 4.931 4.350 0.000 0.000 0.292 115 T C -2.793 171.724 174.700 -0.305 0.000 1.043 115 T CA -2.411 59.630 62.100 -0.099 0.000 1.003 115 T CB 2.020 70.808 68.868 -0.134 0.000 1.084 115 T HN 0.123 nan 8.240 nan 0.000 0.483 116 P HA 0.357 nan 4.420 nan 0.000 0.274 116 P C -2.690 174.234 177.300 -0.626 0.000 1.231 116 P CA -1.532 61.166 63.100 -0.670 0.000 0.790 116 P CB -0.606 30.945 31.700 -0.247 0.000 0.951 117 P HA 0.056 nan 4.420 nan 0.000 0.267 117 P C 1.026 178.238 177.300 -0.147 0.000 1.205 117 P CA 1.178 64.042 63.100 -0.394 0.000 0.765 117 P CB 0.009 31.526 31.700 -0.306 0.000 0.828 118 G N 2.652 111.406 108.800 -0.077 0.000 2.205 118 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 118 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 118 G C 0.230 175.107 174.900 -0.039 0.000 0.980 118 G CA 0.055 45.168 45.100 0.022 0.000 0.632 118 G HN 0.516 nan 8.290 nan 0.000 0.533 119 L N -0.378 120.697 121.223 -0.247 0.000 3.193 119 L HA 0.590 4.930 4.340 0.000 0.000 0.305 119 L C 1.402 177.675 176.870 -0.994 0.000 1.299 119 L CA 0.474 54.933 54.840 -0.635 0.000 0.904 119 L CB 0.617 42.327 42.059 -0.582 0.000 1.331 119 L HN 0.746 nan 8.230 nan 0.000 0.588 120 G N -1.351 107.152 108.800 -0.494 0.000 3.211 120 G HA2 -0.157 3.803 3.960 0.000 0.000 0.202 120 G HA3 -0.157 3.803 3.960 0.000 0.000 0.202 120 G C 0.157 174.982 174.900 -0.124 0.000 1.035 120 G CA -0.119 44.807 45.100 -0.291 0.000 0.846 120 G HN 0.217 nan 8.290 nan 0.000 0.464 121 S N 1.705 117.308 115.700 -0.163 0.000 2.664 121 S HA 0.721 5.191 4.470 0.000 0.000 0.304 121 S C -2.886 171.682 174.600 -0.054 0.000 1.099 121 S CA -1.103 57.046 58.200 -0.086 0.000 1.003 121 S CB 2.254 65.376 63.200 -0.131 0.000 1.092 121 S HN 0.115 nan 8.310 nan 0.000 0.525 122 P HA 0.161 nan 4.420 nan 0.000 0.262 122 P C 0.107 177.421 177.300 0.023 0.000 1.199 122 P CA 0.230 63.352 63.100 0.037 0.000 0.763 122 P CB 0.019 31.759 31.700 0.067 0.000 0.790 123 G N 1.642 110.461 108.800 0.033 0.000 2.509 123 G HA2 0.246 4.206 3.960 0.000 0.000 0.269 123 G HA3 0.246 4.206 3.960 0.000 0.000 0.269 123 G C 0.979 175.909 174.900 0.050 0.000 1.416 123 G CA -0.071 45.048 45.100 0.032 0.000 1.052 123 G HN 0.435 nan 8.290 nan 0.000 0.542 124 S N -1.660 114.068 115.700 0.046 0.000 2.524 124 S HA 0.101 4.571 4.470 0.000 0.000 0.216 124 S C 1.548 176.168 174.600 0.034 0.000 0.987 124 S CA 0.079 58.303 58.200 0.040 0.000 0.909 124 S CB -0.059 63.157 63.200 0.028 0.000 0.781 124 S HN 0.347 nan 8.310 nan 0.000 0.521 125 M N 2.432 122.058 119.600 0.044 0.000 3.742 125 M HA 0.484 4.965 4.480 0.000 0.000 0.197 125 M C -0.198 176.131 176.300 0.048 0.000 1.417 125 M CA -0.160 55.166 55.300 0.044 0.000 1.653 125 M CB -0.694 31.948 32.600 0.070 0.000 1.079 125 M HN 0.523 nan 8.290 nan 0.000 0.558 126 A N 0.138 122.981 122.820 0.038 0.000 2.593 126 A HA 0.427 4.747 4.320 0.000 0.000 0.290 126 A C 0.290 177.878 177.584 0.006 0.000 1.126 126 A CA -0.670 51.394 52.037 0.046 0.000 0.695 126 A CB 1.023 20.071 19.000 0.079 0.000 1.290 126 A HN 0.575 nan 8.150 nan 0.000 0.414 127 E N -0.949 119.254 120.200 0.006 0.000 2.153 127 E HA -0.082 4.268 4.350 0.000 0.000 0.194 127 E C -0.710 175.666 176.600 -0.374 0.000 0.988 127 E CA 1.557 57.871 56.400 -0.144 0.000 0.811 127 E CB -0.065 29.606 29.700 -0.048 0.000 0.746 127 E HN 0.535 nan 8.360 nan 0.000 0.466 128 Y N -0.979 119.338 120.300 0.029 0.000 2.615 128 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 128 Y C -0.090 175.833 175.900 0.038 0.000 1.089 128 Y CA -1.227 56.891 58.100 0.030 0.000 1.049 128 Y CB 1.680 40.157 38.460 0.027 0.000 1.296 128 Y HN -0.170 nan 8.280 nan 0.000 0.470 129 M N 1.232 120.962 119.600 0.217 0.000 2.578 129 M HA 0.691 5.171 4.480 0.000 0.000 0.276 129 M C -2.339 174.052 176.300 0.152 0.000 1.245 129 M CA -0.767 54.627 55.300 0.155 0.000 0.871 129 M CB 2.505 35.175 32.600 0.117 0.000 1.722 129 M HN 0.373 nan 8.290 nan 0.000 0.473 130 I N 2.473 123.134 120.570 0.153 0.000 2.412 130 I HA 0.598 4.768 4.170 0.000 0.000 0.296 130 I C -0.650 175.607 176.117 0.234 0.000 0.987 130 I CA -0.864 60.527 61.300 0.153 0.000 1.180 130 I CB 1.940 40.021 38.000 0.134 0.000 1.340 130 I HN 0.582 nan 8.210 nan 0.000 0.455 131 V N 5.487 125.500 119.914 0.165 0.000 2.555 131 V HA 0.184 4.304 4.120 0.000 0.000 0.302 131 V C 0.884 176.925 176.094 -0.089 0.000 1.038 131 V CA -0.615 61.779 62.300 0.156 0.000 0.887 131 V CB 1.871 33.751 31.823 0.095 0.000 0.991 131 V HN 0.804 nan 8.190 nan 0.000 0.434 132 D N 1.937 122.067 120.400 -0.450 0.000 2.269 132 D HA -0.028 4.612 4.640 0.000 0.000 0.208 132 D C 0.725 176.819 176.300 -0.342 0.000 0.963 132 D CA 0.917 54.669 54.000 -0.413 0.000 0.864 132 D CB 0.616 41.033 40.800 -0.637 0.000 0.936 132 D HN 0.470 nan 8.370 nan 0.000 0.505 133 S N -2.069 113.388 115.700 -0.404 0.000 2.543 133 S HA 0.534 5.004 4.470 0.000 0.000 0.274 133 S C 0.335 174.758 174.600 -0.295 0.000 1.149 133 S CA -0.113 57.872 58.200 -0.358 0.000 0.866 133 S CB 1.255 64.146 63.200 -0.515 0.000 1.111 133 S HN 0.111 nan 8.310 nan 0.000 0.457 134 A N 3.613 126.340 122.820 -0.155 0.000 1.940 134 A HA -0.115 4.205 4.320 0.000 0.000 0.219 134 A C 1.956 179.540 177.584 0.001 0.000 1.176 134 A CA 1.953 53.998 52.037 0.013 0.000 0.631 134 A CB -0.862 18.223 19.000 0.141 0.000 0.814 134 A HN 0.979 nan 8.150 nan 0.000 0.446 135 R N -0.872 119.518 120.500 -0.183 0.000 2.341 135 R HA -0.103 4.237 4.340 0.000 0.000 0.213 135 R C 0.743 176.947 176.300 -0.160 0.000 1.082 135 R CA 1.761 57.743 56.100 -0.197 0.000 1.017 135 R CB -0.776 29.349 30.300 -0.291 0.000 0.860 135 R HN 0.736 nan 8.270 nan 0.000 0.473 136 H N -0.060 118.944 119.070 -0.110 0.000 2.517 136 H HA 0.315 4.871 4.556 0.000 0.000 0.282 136 H C -0.306 175.041 175.328 0.031 0.000 1.023 136 H CA -0.628 55.401 56.048 -0.032 0.000 1.169 136 H CB 0.383 30.020 29.762 -0.207 0.000 1.454 136 H HN 0.024 nan 8.280 nan 0.000 0.556 137 L N 1.377 122.635 121.223 0.058 0.000 2.346 137 L HA 0.491 4.831 4.340 0.000 0.000 0.276 137 L C -0.725 176.206 176.870 0.103 0.000 1.006 137 L CA -1.025 53.783 54.840 -0.053 0.000 0.817 137 L CB 2.572 44.316 42.059 -0.526 0.000 1.272 137 L HN -0.069 nan 8.230 nan 0.000 0.421 138 V N 3.149 123.118 119.914 0.092 0.000 2.540 138 V HA 0.403 4.523 4.120 0.000 0.000 0.302 138 V C -2.299 173.879 176.094 0.140 0.000 1.035 138 V CA -1.840 60.544 62.300 0.139 0.000 0.873 138 V CB 2.232 34.104 31.823 0.082 0.000 0.992 138 V HN 0.575 nan 8.190 nan 0.000 0.428 139 P HA 0.291 nan 4.420 nan 0.000 0.271 139 P C 0.535 177.883 177.300 0.081 0.000 1.220 139 P CA 0.045 63.245 63.100 0.166 0.000 0.768 139 P CB 0.478 32.267 31.700 0.148 0.000 0.848 140 I N -0.670 119.937 120.570 0.062 0.000 4.154 140 I HA 0.362 4.532 4.170 0.000 0.000 0.334 140 I C 1.076 177.210 176.117 0.028 0.000 1.371 140 I CA -0.088 61.233 61.300 0.035 0.000 1.110 140 I CB -0.254 37.761 38.000 0.025 0.000 1.085 140 I HN 0.487 nan 8.210 nan 0.000 0.398 141 G N 3.789 112.611 108.800 0.037 0.000 2.622 141 G HA2 -0.429 3.531 3.960 0.000 0.000 0.307 141 G HA3 -0.429 3.531 3.960 0.000 0.000 0.307 141 G C 0.306 175.217 174.900 0.020 0.000 1.226 141 G CA 0.914 46.031 45.100 0.027 0.000 0.997 141 G HN 0.720 nan 8.290 nan 0.000 0.551 142 D N 0.955 121.362 120.400 0.012 0.000 2.358 142 D HA 0.284 4.924 4.640 0.000 0.000 0.224 142 D C 1.198 177.500 176.300 0.004 0.000 1.123 142 D CA -0.283 53.722 54.000 0.008 0.000 0.833 142 D CB -0.393 40.410 40.800 0.005 0.000 0.946 142 D HN 0.600 nan 8.370 nan 0.000 0.505 143 L N 1.075 122.301 121.223 0.005 0.000 2.525 143 L HA 0.004 4.344 4.340 0.000 0.000 0.278 143 L C 0.641 177.511 176.870 -0.001 0.000 1.218 143 L CA -0.138 54.703 54.840 0.002 0.000 0.878 143 L CB 0.193 42.254 42.059 0.003 0.000 1.127 143 L HN 0.028 nan 8.230 nan 0.000 0.492 144 D N 5.279 125.676 120.400 -0.005 0.000 2.451 144 D HA 0.001 4.641 4.640 0.000 0.000 0.254 144 D C -1.615 174.680 176.300 -0.008 0.000 1.204 144 D CA -1.060 52.934 54.000 -0.009 0.000 0.896 144 D CB 1.074 41.865 40.800 -0.014 0.000 1.136 144 D HN 0.194 nan 8.370 nan 0.000 0.499 145 P HA -0.190 nan 4.420 nan 0.000 0.216 145 P C 1.549 178.845 177.300 -0.008 0.000 1.153 145 P CA 0.567 63.663 63.100 -0.007 0.000 0.858 145 P CB 0.179 31.872 31.700 -0.012 0.000 0.789 146 V N 0.390 120.296 119.914 -0.013 0.000 2.252 146 V HA -0.284 3.836 4.120 0.000 0.000 0.249 146 V C 2.389 178.481 176.094 -0.003 0.000 1.056 146 V CA 2.477 64.770 62.300 -0.012 0.000 1.022 146 V CB -1.785 30.024 31.823 -0.024 0.000 0.641 146 V HN 0.132 nan 8.190 nan 0.000 0.445 147 A N -0.913 121.905 122.820 -0.004 0.000 2.167 147 A HA 0.287 4.607 4.320 0.000 0.000 0.214 147 A C 2.213 179.802 177.584 0.010 0.000 1.151 147 A CA 1.333 53.374 52.037 0.007 0.000 0.735 147 A CB -0.361 18.639 19.000 0.001 0.000 0.802 147 A HN 0.546 nan 8.150 nan 0.000 0.467 148 A N -0.228 122.595 122.820 0.005 0.000 1.943 148 A HA 0.394 4.714 4.320 0.000 0.000 0.213 148 A C 2.406 179.998 177.584 0.012 0.000 1.181 148 A CA 1.281 53.322 52.037 0.007 0.000 0.653 148 A CB -0.860 18.143 19.000 0.006 0.000 0.833 148 A HN 0.883 nan 8.150 nan 0.000 0.451 149 A N 0.837 123.663 122.820 0.010 0.000 1.892 149 A HA -0.113 4.208 4.320 0.000 0.000 0.218 149 A C 0.079 177.672 177.584 0.015 0.000 1.188 149 A CA 2.136 54.179 52.037 0.011 0.000 0.631 149 A CB -1.805 17.195 19.000 0.000 0.000 0.822 149 A HN 0.437 nan 8.150 nan 0.000 0.447 150 P HA -0.104 nan 4.420 nan 0.000 0.221 150 P C 1.237 178.549 177.300 0.020 0.000 1.145 150 P CA 0.697 63.807 63.100 0.016 0.000 0.795 150 P CB -0.194 31.526 31.700 0.034 0.000 0.775 151 L N -0.814 120.421 121.223 0.020 0.000 2.127 151 L HA -0.148 4.192 4.340 0.000 0.000 0.211 151 L C 2.236 179.138 176.870 0.054 0.000 1.089 151 L CA 2.066 56.917 54.840 0.019 0.000 0.757 151 L CB -1.799 40.263 42.059 0.005 0.000 0.899 151 L HN 0.145 nan 8.230 nan 0.000 0.434 152 T N -4.802 109.800 114.554 0.080 0.000 3.098 152 T HA -0.127 4.224 4.350 0.000 0.000 0.266 152 T C 1.088 175.966 174.700 0.296 0.000 1.145 152 T CA 1.343 63.531 62.100 0.147 0.000 1.092 152 T CB 0.123 69.071 68.868 0.134 0.000 0.908 152 T HN 0.399 nan 8.240 nan 0.000 0.526 153 D N -0.148 120.367 120.400 0.192 0.000 2.278 153 D HA 0.254 4.895 4.640 0.000 0.000 0.228 153 D C 1.984 178.301 176.300 0.029 0.000 1.364 153 D CA 0.524 54.613 54.000 0.148 0.000 1.345 153 D CB -0.623 40.192 40.800 0.024 0.000 1.961 153 D HN 0.191 nan 8.370 nan 0.000 0.396 154 A N 0.805 123.624 122.820 -0.002 0.000 1.986 154 A HA 0.108 4.428 4.320 0.000 0.000 0.220 154 A C 2.080 179.634 177.584 -0.051 0.000 1.171 154 A CA 2.646 54.660 52.037 -0.038 0.000 0.640 154 A CB -1.024 17.963 19.000 -0.022 0.000 0.811 154 A HN 0.372 nan 8.150 nan 0.000 0.451 155 G N -0.777 108.021 108.800 -0.004 0.000 2.471 155 G HA2 0.093 4.054 3.960 0.000 0.000 0.211 155 G HA3 0.093 4.054 3.960 0.000 0.000 0.211 155 G C 1.417 176.372 174.900 0.092 0.000 1.194 155 G CA 0.753 45.860 45.100 0.011 0.000 0.816 155 G HN 0.428 nan 8.290 nan 0.000 0.545 156 L N 1.327 122.624 121.223 0.122 0.000 2.012 156 L HA -0.050 4.291 4.340 0.000 0.000 0.210 156 L C 2.837 179.875 176.870 0.279 0.000 1.073 156 L CA 2.669 57.626 54.840 0.196 0.000 0.748 156 L CB -1.018 41.184 42.059 0.238 0.000 0.891 156 L HN 0.204 nan 8.230 nan 0.000 0.431 157 T N 0.388 115.079 114.554 0.228 0.000 2.674 157 T HA -0.063 4.288 4.350 0.000 0.000 0.265 157 T C -0.458 174.419 174.700 0.295 0.000 1.039 157 T CA 1.892 64.131 62.100 0.232 0.000 1.150 157 T CB -1.053 67.868 68.868 0.089 0.000 0.864 157 T HN 0.321 nan 8.240 nan 0.000 0.427 158 P HA -0.038 nan 4.420 nan 0.000 0.218 158 P C 0.989 178.391 177.300 0.170 0.000 1.149 158 P CA 0.768 64.028 63.100 0.266 0.000 0.817 158 P CB -0.114 31.586 31.700 0.000 0.000 0.785 159 Y N -0.385 119.960 120.300 0.074 0.000 2.181 159 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 159 Y C 2.709 178.675 175.900 0.110 0.000 1.146 159 Y CA 1.904 60.039 58.100 0.058 0.000 1.164 159 Y CB -0.736 37.762 38.460 0.065 0.000 0.982 159 Y HN 0.001 nan 8.280 nan 0.000 0.515 160 H N -0.244 118.995 119.070 0.281 0.000 2.321 160 H HA -0.119 4.437 4.556 0.000 0.000 0.300 160 H C 2.172 177.598 175.328 0.163 0.000 1.087 160 H CA 1.799 57.978 56.048 0.219 0.000 1.319 160 H CB -0.477 29.418 29.762 0.221 0.000 1.379 160 H HN 0.366 nan 8.280 nan 0.000 0.501 161 A N 0.531 123.437 122.820 0.143 0.000 1.908 161 A HA -0.128 4.192 4.320 0.000 0.000 0.218 161 A C 2.571 180.236 177.584 0.136 0.000 1.181 161 A CA 1.786 53.920 52.037 0.161 0.000 0.627 161 A CB -0.853 18.327 19.000 0.300 0.000 0.818 161 A HN 0.527 nan 8.150 nan 0.000 0.445 162 I N -0.462 120.053 120.570 -0.090 0.000 2.315 162 I HA -0.181 3.989 4.170 0.000 0.000 0.248 162 I C 2.550 178.580 176.117 -0.146 0.000 1.117 162 I CA 1.291 62.458 61.300 -0.220 0.000 1.404 162 I CB -0.172 37.559 38.000 -0.448 0.000 1.071 162 I HN 0.201 nan 8.210 nan 0.000 0.419 163 S N 0.398 115.962 115.700 -0.228 0.000 2.402 163 S HA -0.115 4.355 4.470 0.000 0.000 0.229 163 S C 1.996 176.516 174.600 -0.134 0.000 1.021 163 S CA 0.969 59.049 58.200 -0.201 0.000 0.974 163 S CB -0.242 62.865 63.200 -0.156 0.000 0.800 163 S HN 0.366 nan 8.310 nan 0.000 0.484 164 R N 0.752 121.151 120.500 -0.167 0.000 2.127 164 R HA -0.071 4.269 4.340 0.000 0.000 0.238 164 R C 1.490 177.689 176.300 -0.167 0.000 1.134 164 R CA 1.567 57.571 56.100 -0.160 0.000 0.975 164 R CB -0.255 29.943 30.300 -0.170 0.000 0.865 164 R HN 0.482 nan 8.270 nan 0.000 0.447 165 V N -2.655 117.167 119.914 -0.154 0.000 3.078 165 V HA 0.126 4.246 4.120 0.000 0.000 0.344 165 V C 1.266 177.325 176.094 -0.058 0.000 1.409 165 V CA -0.228 61.972 62.300 -0.166 0.000 1.146 165 V CB 0.372 31.999 31.823 -0.327 0.000 1.126 165 V HN -0.000 nan 8.190 nan 0.000 0.513 166 L N 2.053 123.245 121.223 -0.052 0.000 2.051 166 L HA 0.024 4.364 4.340 0.000 0.000 0.214 166 L C -0.193 176.664 176.870 -0.021 0.000 1.076 166 L CA 2.558 57.375 54.840 -0.038 0.000 0.758 166 L CB -1.510 40.507 42.059 -0.069 0.000 0.890 166 L HN 0.312 nan 8.230 nan 0.000 0.433 167 P HA -0.128 nan 4.420 nan 0.000 0.222 167 P C 1.987 179.281 177.300 -0.010 0.000 1.147 167 P CA 1.109 64.199 63.100 -0.016 0.000 0.790 167 P CB -0.024 31.664 31.700 -0.019 0.000 0.780 168 L N -1.721 119.494 121.223 -0.013 0.000 2.291 168 L HA -0.039 4.301 4.340 0.000 0.000 0.214 168 L C 1.194 178.074 176.870 0.016 0.000 1.120 168 L CA 0.690 55.529 54.840 -0.002 0.000 0.799 168 L CB -0.522 41.532 42.059 -0.008 0.000 0.925 168 L HN -0.013 nan 8.230 nan 0.000 0.446 169 L N 0.804 122.041 121.223 0.024 0.000 2.719 169 L HA 0.262 4.602 4.340 0.000 0.000 0.236 169 L C 0.966 177.850 176.870 0.024 0.000 1.285 169 L CA -0.622 54.241 54.840 0.039 0.000 1.222 169 L CB -0.299 41.796 42.059 0.060 0.000 1.493 169 L HN 0.005 nan 8.230 nan 0.000 0.415 170 G N 0.738 109.549 108.800 0.018 0.000 2.588 170 G HA2 0.378 4.339 3.960 0.000 0.000 0.281 170 G HA3 0.378 4.339 3.960 0.000 0.000 0.281 170 G C -2.590 172.320 174.900 0.017 0.000 1.236 170 G CA -1.213 43.895 45.100 0.014 0.000 0.969 170 G HN 0.118 nan 8.290 nan 0.000 0.504 171 P HA 0.206 nan 4.420 nan 0.000 0.265 171 P C 0.896 178.205 177.300 0.014 0.000 1.193 171 P CA 1.544 64.653 63.100 0.014 0.000 0.765 171 P CB 1.005 32.712 31.700 0.012 0.000 0.823 172 G N 1.654 110.463 108.800 0.016 0.000 2.234 172 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 172 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 172 G C 0.413 175.323 174.900 0.017 0.000 0.997 172 G CA 0.250 45.358 45.100 0.015 0.000 0.623 172 G HN 0.803 nan 8.290 nan 0.000 0.514 173 S N -0.147 115.566 115.700 0.021 0.000 2.632 173 S HA 0.714 5.184 4.470 0.000 0.000 0.267 173 S C -0.085 174.534 174.600 0.033 0.000 1.276 173 S CA 0.693 58.908 58.200 0.026 0.000 0.998 173 S CB 2.036 65.255 63.200 0.032 0.000 0.953 173 S HN 0.664 nan 8.310 nan 0.000 0.547 174 T N 1.357 115.932 114.554 0.035 0.000 2.848 174 T HA 0.717 5.067 4.350 0.000 0.000 0.285 174 T C -0.591 174.148 174.700 0.066 0.000 0.995 174 T CA -0.428 61.699 62.100 0.044 0.000 0.970 174 T CB 1.417 70.301 68.868 0.027 0.000 0.976 174 T HN 1.017 nan 8.240 nan 0.000 0.441 175 A N 2.973 125.856 122.820 0.106 0.000 2.303 175 A HA 0.758 5.078 4.320 0.000 0.000 0.320 175 A C -0.357 177.325 177.584 0.164 0.000 1.192 175 A CA -0.590 51.557 52.037 0.184 0.000 0.821 175 A CB 0.747 19.936 19.000 0.316 0.000 1.188 175 A HN 0.674 nan 8.150 nan 0.000 0.492 176 V N 2.961 122.954 119.914 0.131 0.000 2.481 176 V HA 0.390 4.510 4.120 0.000 0.000 0.286 176 V C -0.235 175.977 176.094 0.196 0.000 1.042 176 V CA -0.357 62.009 62.300 0.110 0.000 0.928 176 V CB 1.598 33.438 31.823 0.028 0.000 0.986 176 V HN 0.606 nan 8.190 nan 0.000 0.462 177 V N 6.605 126.638 119.914 0.198 0.000 2.326 177 V HA 0.446 4.566 4.120 0.000 0.000 0.281 177 V C -0.126 176.093 176.094 0.208 0.000 1.015 177 V CA -0.312 62.157 62.300 0.282 0.000 0.823 177 V CB 1.365 33.362 31.823 0.290 0.000 1.009 177 V HN 0.651 nan 8.190 nan 0.000 0.436 178 I N 4.437 125.115 120.570 0.181 0.000 2.304 178 I HA 0.677 4.847 4.170 0.000 0.000 0.291 178 I C 0.828 177.064 176.117 0.198 0.000 1.018 178 I CA -0.179 61.196 61.300 0.125 0.000 1.260 178 I CB 1.220 39.244 38.000 0.040 0.000 1.390 178 I HN 0.823 nan 8.210 nan 0.000 0.475 179 G N 4.573 113.464 108.800 0.151 0.000 3.251 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.680 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.680 179 G C -0.761 174.213 174.900 0.125 0.000 1.129 179 G CA -1.020 44.163 45.100 0.138 0.000 0.994 179 G HN 0.447 nan 8.290 nan 0.000 0.450 180 V N 3.219 123.172 119.914 0.065 0.000 2.219 180 V HA 0.654 4.774 4.120 0.000 0.000 0.267 180 V C 1.345 177.446 176.094 0.012 0.000 1.266 180 V CA 0.682 63.005 62.300 0.038 0.000 1.270 180 V CB 0.059 31.898 31.823 0.025 0.000 1.356 180 V HN 1.173 nan 8.190 nan 0.000 0.490 181 G N 0.954 109.764 108.800 0.016 0.000 3.194 181 G HA2 0.517 4.477 3.960 0.000 0.000 0.160 181 G HA3 0.517 4.477 3.960 0.000 0.000 0.160 181 G C 1.129 176.070 174.900 0.070 0.000 1.267 181 G CA 0.291 45.399 45.100 0.013 0.000 0.962 181 G HN 0.444 nan 8.290 nan 0.000 0.612 182 G N -0.127 108.715 108.800 0.070 0.000 2.545 182 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 182 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 182 G C 1.754 176.699 174.900 0.075 0.000 1.218 182 G CA 1.308 46.485 45.100 0.129 0.000 0.787 182 G HN 0.285 nan 8.290 nan 0.000 0.571 183 L N 1.351 122.512 121.223 -0.103 0.000 2.027 183 L HA 0.153 4.493 4.340 0.000 0.000 0.206 183 L C 3.194 179.684 176.870 -0.633 0.000 1.074 183 L CA 1.842 56.466 54.840 -0.359 0.000 0.745 183 L CB -1.071 40.739 42.059 -0.415 0.000 0.898 183 L HN 0.270 nan 8.230 nan 0.000 0.433 184 G N -0.928 107.527 108.800 -0.574 0.000 2.440 184 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 184 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 184 G C 1.551 176.317 174.900 -0.223 0.000 1.154 184 G CA 1.135 45.942 45.100 -0.488 0.000 0.767 184 G HN 0.637 nan 8.290 nan 0.000 0.552 185 H N 0.174 119.123 119.070 -0.200 0.000 2.491 185 H HA 0.063 4.619 4.556 0.000 0.000 0.290 185 H C 2.139 177.393 175.328 -0.122 0.000 1.050 185 H CA 1.342 57.304 56.048 -0.144 0.000 1.309 185 H CB -0.397 29.271 29.762 -0.155 0.000 1.392 185 H HN 0.247 nan 8.280 nan 0.000 0.554 186 V N 1.052 120.573 119.914 -0.654 0.000 2.535 186 V HA -0.007 4.114 4.120 0.000 0.000 0.246 186 V C 3.072 179.005 176.094 -0.270 0.000 1.045 186 V CA 1.187 63.190 62.300 -0.495 0.000 1.058 186 V CB -0.851 30.723 31.823 -0.415 0.000 0.689 186 V HN 0.601 nan 8.190 nan 0.000 0.461 187 G N 0.492 109.108 108.800 -0.308 0.000 2.440 187 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 187 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 187 G C 1.585 176.417 174.900 -0.115 0.000 1.154 187 G CA 1.100 46.072 45.100 -0.214 0.000 0.767 187 G HN 0.469 nan 8.290 nan 0.000 0.552 188 I N 0.312 120.830 120.570 -0.086 0.000 2.127 188 I HA -0.267 3.903 4.170 0.000 0.000 0.241 188 I C 3.089 179.184 176.117 -0.037 0.000 1.075 188 I CA 1.498 62.780 61.300 -0.030 0.000 1.334 188 I CB -0.300 37.695 38.000 -0.009 0.000 1.040 188 I HN 0.256 nan 8.210 nan 0.000 0.405 189 Q N 0.410 120.176 119.800 -0.057 0.000 2.084 189 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 189 Q C 2.359 178.345 176.000 -0.022 0.000 0.978 189 Q CA 1.486 57.268 55.803 -0.035 0.000 0.844 189 Q CB -0.161 28.549 28.738 -0.047 0.000 0.898 189 Q HN 0.531 nan 8.270 nan 0.000 0.426 190 I N 0.755 121.306 120.570 -0.033 0.000 2.127 190 I HA -0.333 3.838 4.170 0.000 0.000 0.241 190 I C 2.223 178.316 176.117 -0.041 0.000 1.075 190 I CA 1.249 62.547 61.300 -0.004 0.000 1.334 190 I CB -0.304 37.700 38.000 0.006 0.000 1.040 190 I HN 0.184 nan 8.210 nan 0.000 0.405 191 L N -0.036 121.145 121.223 -0.071 0.000 2.043 191 L HA -0.245 4.095 4.340 0.000 0.000 0.212 191 L C 2.761 179.619 176.870 -0.021 0.000 1.075 191 L CA 1.234 56.038 54.840 -0.061 0.000 0.752 191 L CB -0.598 41.435 42.059 -0.044 0.000 0.891 191 L HN 0.216 nan 8.230 nan 0.000 0.432 192 R N -0.204 120.291 120.500 -0.008 0.000 2.115 192 R HA -0.058 4.282 4.340 0.000 0.000 0.230 192 R C 2.179 178.484 176.300 0.008 0.000 1.111 192 R CA 1.395 57.498 56.100 0.005 0.000 0.976 192 R CB -0.842 29.464 30.300 0.009 0.000 0.870 192 R HN 0.393 nan 8.270 nan 0.000 0.445 193 A N 0.399 123.225 122.820 0.010 0.000 1.975 193 A HA -0.033 4.287 4.320 0.000 0.000 0.215 193 A C 1.932 179.529 177.584 0.022 0.000 1.170 193 A CA 1.237 53.287 52.037 0.022 0.000 0.656 193 A CB 0.041 19.065 19.000 0.038 0.000 0.821 193 A HN 0.179 nan 8.150 nan 0.000 0.449 194 V N -2.458 117.459 119.914 0.005 0.000 3.528 194 V HA 0.407 4.527 4.120 0.000 0.000 0.294 194 V C 0.324 176.408 176.094 -0.016 0.000 1.404 194 V CA 0.652 62.949 62.300 -0.004 0.000 1.065 194 V CB -0.863 30.940 31.823 -0.034 0.000 0.904 194 V HN 0.690 nan 8.190 nan 0.000 0.435 195 S N -0.667 115.028 115.700 -0.010 0.000 2.638 195 S HA 0.831 5.301 4.470 0.000 0.000 0.274 195 S C 0.142 174.747 174.600 0.008 0.000 1.157 195 S CA -0.009 58.190 58.200 -0.002 0.000 0.826 195 S CB 1.625 64.824 63.200 -0.002 0.000 1.139 195 S HN 1.062 nan 8.310 nan 0.000 0.474 196 A N 0.276 123.104 122.820 0.013 0.000 2.460 196 A HA 0.753 5.073 4.320 0.000 0.000 0.258 196 A C 1.023 178.620 177.584 0.022 0.000 1.300 196 A CA 0.101 52.148 52.037 0.016 0.000 0.913 196 A CB -1.103 17.905 19.000 0.014 0.000 1.031 196 A HN 1.521 nan 8.150 nan 0.000 0.512 197 A N 0.508 123.345 122.820 0.029 0.000 2.531 197 A HA 0.353 4.673 4.320 0.000 0.000 0.236 197 A C 0.714 178.322 177.584 0.039 0.000 1.062 197 A CA -0.164 51.898 52.037 0.041 0.000 0.760 197 A CB -0.089 18.950 19.000 0.064 0.000 0.995 197 A HN 0.621 nan 8.150 nan 0.000 0.501 198 R N 1.887 122.410 120.500 0.039 0.000 2.389 198 R HA 0.412 4.753 4.340 0.000 0.000 0.295 198 R C -1.266 175.063 176.300 0.050 0.000 1.075 198 R CA -0.175 55.947 56.100 0.037 0.000 1.005 198 R CB 0.364 30.682 30.300 0.030 0.000 0.987 198 R HN 0.445 nan 8.270 nan 0.000 0.452 199 V N 7.303 127.246 119.914 0.048 0.000 2.384 199 V HA 0.352 4.472 4.120 0.000 0.000 0.287 199 V C 0.076 176.203 176.094 0.056 0.000 1.020 199 V CA -0.589 61.748 62.300 0.062 0.000 0.850 199 V CB 1.475 33.332 31.823 0.057 0.000 0.987 199 V HN 0.697 nan 8.190 nan 0.000 0.436 200 I N 4.507 125.115 120.570 0.065 0.000 2.355 200 I HA 0.677 4.847 4.170 0.000 0.000 0.288 200 I C 0.448 176.604 176.117 0.065 0.000 0.999 200 I CA -0.369 60.963 61.300 0.052 0.000 1.163 200 I CB 1.709 39.734 38.000 0.041 0.000 1.316 200 I HN 0.668 nan 8.210 nan 0.000 0.454 201 A N 6.522 129.376 122.820 0.056 0.000 2.295 201 A HA 0.868 5.188 4.320 0.000 0.000 0.318 201 A C -0.643 176.971 177.584 0.051 0.000 1.134 201 A CA -0.458 51.617 52.037 0.065 0.000 0.827 201 A CB 1.361 20.393 19.000 0.054 0.000 1.136 201 A HN 0.461 nan 8.150 nan 0.000 0.493 202 V N 2.139 122.088 119.914 0.058 0.000 2.686 202 V HA 0.566 4.686 4.120 0.000 0.000 0.306 202 V C -0.922 175.197 176.094 0.043 0.000 1.065 202 V CA -0.580 61.745 62.300 0.041 0.000 0.894 202 V CB 1.841 33.685 31.823 0.035 0.000 1.004 202 V HN 1.033 nan 8.190 nan 0.000 0.424 203 D N 2.221 122.638 120.400 0.029 0.000 2.609 203 D HA 0.398 5.038 4.640 0.000 0.000 0.239 203 D C 0.291 176.601 176.300 0.016 0.000 1.229 203 D CA -0.547 53.469 54.000 0.026 0.000 0.808 203 D CB 2.811 43.625 40.800 0.024 0.000 1.448 203 D HN 0.343 nan 8.370 nan 0.000 0.433 204 L N 0.276 121.509 121.223 0.016 0.000 2.313 204 L HA 0.032 4.372 4.340 0.000 0.000 0.214 204 L C 0.824 177.701 176.870 0.011 0.000 1.119 204 L CA 0.741 55.589 54.840 0.012 0.000 0.809 204 L CB 0.056 42.123 42.059 0.014 0.000 0.933 204 L HN 0.261 nan 8.230 nan 0.000 0.449 205 D N -0.440 119.967 120.400 0.011 0.000 2.280 205 D HA 0.040 4.680 4.640 0.000 0.000 0.236 205 D C 0.387 176.690 176.300 0.005 0.000 1.082 205 D CA -0.293 53.712 54.000 0.009 0.000 0.834 205 D CB 1.386 42.192 40.800 0.009 0.000 1.100 205 D HN -0.066 nan 8.370 nan 0.000 0.486 206 D N 2.506 122.908 120.400 0.004 0.000 2.182 206 D HA -0.189 4.452 4.640 0.000 0.000 0.201 206 D C 1.179 177.478 176.300 -0.001 0.000 0.986 206 D CA 0.951 54.953 54.000 0.003 0.000 0.847 206 D CB 0.171 40.973 40.800 0.003 0.000 0.942 206 D HN 0.606 nan 8.370 nan 0.000 0.467 207 D N -0.021 120.378 120.400 -0.003 0.000 2.178 207 D HA -0.110 4.530 4.640 0.000 0.000 0.202 207 D C 1.859 178.148 176.300 -0.018 0.000 0.974 207 D CA 0.731 54.727 54.000 -0.008 0.000 0.841 207 D CB 0.287 41.084 40.800 -0.006 0.000 0.953 207 D HN -0.123 nan 8.370 nan 0.000 0.478 208 R N -0.044 120.445 120.500 -0.017 0.000 2.115 208 R HA 0.046 4.386 4.340 0.000 0.000 0.226 208 R C 2.375 178.663 176.300 -0.019 0.000 1.100 208 R CA 0.300 56.384 56.100 -0.027 0.000 0.980 208 R CB -0.742 29.549 30.300 -0.015 0.000 0.875 208 R HN 0.369 nan 8.270 nan 0.000 0.445 209 L N 0.220 121.439 121.223 -0.007 0.000 2.046 209 L HA -0.114 4.226 4.340 0.000 0.000 0.208 209 L C 2.563 179.430 176.870 -0.006 0.000 1.077 209 L CA 1.355 56.194 54.840 -0.000 0.000 0.747 209 L CB -0.693 41.368 42.059 0.004 0.000 0.896 209 L HN 0.128 nan 8.230 nan 0.000 0.432 210 A N 0.248 123.062 122.820 -0.009 0.000 1.877 210 A HA -0.243 4.077 4.320 0.000 0.000 0.216 210 A C 2.213 179.784 177.584 -0.022 0.000 1.186 210 A CA 1.747 53.779 52.037 -0.009 0.000 0.620 210 A CB -0.743 18.254 19.000 -0.005 0.000 0.822 210 A HN 0.332 nan 8.150 nan 0.000 0.443 211 L N -0.031 121.163 121.223 -0.048 0.000 2.042 211 L HA -0.138 4.202 4.340 0.000 0.000 0.210 211 L C 2.633 179.455 176.870 -0.079 0.000 1.076 211 L CA 2.398 57.176 54.840 -0.104 0.000 0.749 211 L CB -0.894 41.063 42.059 -0.169 0.000 0.893 211 L HN 0.358 nan 8.230 nan 0.000 0.432 212 A N -0.264 122.533 122.820 -0.039 0.000 1.908 212 A HA -0.253 4.067 4.320 0.000 0.000 0.218 212 A C 2.403 179.987 177.584 -0.001 0.000 1.181 212 A CA 2.062 54.093 52.037 -0.010 0.000 0.627 212 A CB -0.589 18.417 19.000 0.009 0.000 0.818 212 A HN 0.570 nan 8.150 nan 0.000 0.445 213 R N -0.402 120.098 120.500 0.000 0.000 2.075 213 R HA -0.128 4.212 4.340 0.000 0.000 0.232 213 R C 2.091 178.399 176.300 0.013 0.000 1.126 213 R CA 1.529 57.635 56.100 0.009 0.000 0.963 213 R CB -0.410 29.896 30.300 0.009 0.000 0.858 213 R HN 0.693 nan 8.270 nan 0.000 0.435 214 E N 0.525 120.730 120.200 0.009 0.000 2.118 214 E HA -0.157 4.193 4.350 0.000 0.000 0.195 214 E C 1.705 178.332 176.600 0.044 0.000 0.992 214 E CA 1.677 58.095 56.400 0.030 0.000 0.804 214 E CB -0.014 29.710 29.700 0.040 0.000 0.741 214 E HN 0.306 nan 8.360 nan 0.000 0.458 215 V N -3.163 116.765 119.914 0.023 0.000 3.633 215 V HA 0.450 4.571 4.120 0.000 0.000 0.283 215 V C 1.061 177.172 176.094 0.028 0.000 1.305 215 V CA 0.393 62.718 62.300 0.041 0.000 1.153 215 V CB -0.025 31.820 31.823 0.036 0.000 0.950 215 V HN 0.289 nan 8.190 nan 0.000 0.432 216 G N -0.499 108.315 108.800 0.024 0.000 2.154 216 G HA2 0.039 3.999 3.960 0.000 0.000 0.186 216 G HA3 0.039 3.999 3.960 0.000 0.000 0.186 216 G C 0.318 175.230 174.900 0.021 0.000 1.000 216 G CA -0.025 45.089 45.100 0.022 0.000 0.664 216 G HN 1.541 nan 8.290 nan 0.000 0.513 217 A N 0.253 123.085 122.820 0.021 0.000 2.462 217 A HA 0.519 4.839 4.320 0.000 0.000 0.243 217 A C 1.215 178.813 177.584 0.024 0.000 1.076 217 A CA 0.834 52.887 52.037 0.026 0.000 0.773 217 A CB 0.294 19.311 19.000 0.028 0.000 1.010 217 A HN 0.259 nan 8.150 nan 0.000 0.493 218 D N 0.663 121.079 120.400 0.026 0.000 2.234 218 D HA 0.217 4.857 4.640 0.000 0.000 0.205 218 D C 0.723 177.036 176.300 0.021 0.000 0.962 218 D CA 1.742 55.755 54.000 0.023 0.000 0.855 218 D CB 0.234 41.048 40.800 0.024 0.000 0.951 218 D HN 0.691 nan 8.370 nan 0.000 0.500 219 A N -0.107 122.727 122.820 0.024 0.000 2.594 219 A HA 0.707 5.027 4.320 0.000 0.000 0.291 219 A C -1.668 175.930 177.584 0.023 0.000 1.105 219 A CA -0.337 51.712 52.037 0.020 0.000 0.694 219 A CB 2.117 21.128 19.000 0.018 0.000 1.291 219 A HN 0.030 nan 8.150 nan 0.000 0.410 220 A N 0.402 123.234 122.820 0.019 0.000 2.476 220 A HA 0.663 4.983 4.320 0.000 0.000 0.280 220 A C -0.628 176.965 177.584 0.015 0.000 1.081 220 A CA 0.097 52.146 52.037 0.020 0.000 0.753 220 A CB 0.700 19.709 19.000 0.017 0.000 1.248 220 A HN 2.303 nan 8.150 nan 0.000 0.424 221 V N -0.350 119.573 119.914 0.016 0.000 2.864 221 V HA 0.819 4.940 4.120 0.000 0.000 0.314 221 V C -0.144 175.956 176.094 0.011 0.000 1.073 221 V CA -1.245 61.062 62.300 0.011 0.000 0.956 221 V CB 1.590 33.418 31.823 0.009 0.000 1.023 221 V HN 0.807 nan 8.190 nan 0.000 0.435 222 K N 2.381 122.785 120.400 0.007 0.000 2.448 222 K HA 0.313 4.634 4.320 0.000 0.000 0.278 222 K C 0.408 177.011 176.600 0.004 0.000 1.009 222 K CA 0.879 57.169 56.287 0.006 0.000 0.995 222 K CB 0.750 33.252 32.500 0.004 0.000 0.917 222 K HN 1.064 nan 8.250 nan 0.000 0.481 223 S N 1.870 117.573 115.700 0.005 0.000 2.624 223 S HA 0.705 5.175 4.470 0.000 0.000 0.263 223 S C 0.099 174.696 174.600 -0.005 0.000 1.287 223 S CA 0.518 58.719 58.200 0.000 0.000 0.990 223 S CB 0.150 63.352 63.200 0.003 0.000 0.950 223 S HN 0.968 nan 8.310 nan 0.000 0.561 224 G N 0.538 109.331 108.800 -0.012 0.000 2.362 224 G HA2 0.214 4.174 3.960 0.000 0.000 0.517 224 G HA3 0.214 4.174 3.960 0.000 0.000 0.517 224 G C 0.564 175.454 174.900 -0.018 0.000 1.256 224 G CA -0.058 45.033 45.100 -0.015 0.000 1.027 224 G HN 1.352 nan 8.290 nan 0.000 0.491 225 A N -0.733 122.076 122.820 -0.017 0.000 2.024 225 A HA 0.312 4.632 4.320 0.000 0.000 0.220 225 A C 2.512 180.086 177.584 -0.017 0.000 1.164 225 A CA 2.706 54.732 52.037 -0.019 0.000 0.643 225 A CB -0.686 18.305 19.000 -0.016 0.000 0.806 225 A HN 2.264 nan 8.150 nan 0.000 0.451 226 G N -1.687 107.105 108.800 -0.013 0.000 3.042 226 G HA2 0.309 4.269 3.960 0.000 0.000 0.212 226 G HA3 0.309 4.269 3.960 0.000 0.000 0.212 226 G C 1.382 176.275 174.900 -0.011 0.000 1.166 226 G CA 0.914 46.007 45.100 -0.011 0.000 0.767 226 G HN 0.640 nan 8.290 nan 0.000 0.546 227 A N 1.457 124.269 122.820 -0.013 0.000 1.877 227 A HA 0.230 4.550 4.320 0.000 0.000 0.216 227 A C 2.782 180.357 177.584 -0.015 0.000 1.186 227 A CA 2.165 54.195 52.037 -0.012 0.000 0.620 227 A CB -0.765 18.227 19.000 -0.013 0.000 0.822 227 A HN 0.657 nan 8.150 nan 0.000 0.443 228 A N 0.085 122.893 122.820 -0.021 0.000 1.877 228 A HA -0.211 4.109 4.320 0.000 0.000 0.216 228 A C 1.793 179.365 177.584 -0.019 0.000 1.186 228 A CA 1.950 53.973 52.037 -0.024 0.000 0.620 228 A CB -0.677 18.305 19.000 -0.030 0.000 0.822 228 A HN 0.478 nan 8.150 nan 0.000 0.443 229 D N 0.098 120.488 120.400 -0.017 0.000 2.123 229 D HA -0.084 4.556 4.640 0.000 0.000 0.196 229 D C 2.248 178.542 176.300 -0.010 0.000 0.992 229 D CA 1.588 55.581 54.000 -0.013 0.000 0.833 229 D CB -0.494 40.299 40.800 -0.011 0.000 0.954 229 D HN 0.434 nan 8.370 nan 0.000 0.455 230 A N 0.888 123.703 122.820 -0.008 0.000 1.877 230 A HA -0.144 4.176 4.320 0.000 0.000 0.216 230 A C 2.419 180.001 177.584 -0.003 0.000 1.186 230 A CA 0.945 52.979 52.037 -0.004 0.000 0.620 230 A CB -0.790 18.209 19.000 -0.002 0.000 0.822 230 A HN 0.185 nan 8.150 nan 0.000 0.443 231 I N -0.837 119.730 120.570 -0.005 0.000 2.151 231 I HA -0.315 3.855 4.170 0.000 0.000 0.243 231 I C 2.808 178.922 176.117 -0.006 0.000 1.080 231 I CA 1.616 62.914 61.300 -0.004 0.000 1.339 231 I CB -0.338 37.657 38.000 -0.009 0.000 1.039 231 I HN 0.302 nan 8.210 nan 0.000 0.409 232 R N 0.157 120.651 120.500 -0.010 0.000 2.115 232 R HA -0.183 4.157 4.340 0.000 0.000 0.230 232 R C 2.202 178.498 176.300 -0.007 0.000 1.111 232 R CA 1.155 57.248 56.100 -0.011 0.000 0.976 232 R CB -0.242 30.049 30.300 -0.015 0.000 0.870 232 R HN 0.265 nan 8.270 nan 0.000 0.445 233 E N 1.183 121.379 120.200 -0.005 0.000 2.097 233 E HA -0.175 4.175 4.350 0.000 0.000 0.196 233 E C 1.793 178.393 176.600 -0.000 0.000 1.000 233 E CA 1.279 57.677 56.400 -0.003 0.000 0.804 233 E CB -0.162 29.537 29.700 -0.002 0.000 0.740 233 E HN 0.241 nan 8.360 nan 0.000 0.454 234 L N -0.315 120.908 121.223 0.001 0.000 2.109 234 L HA -0.096 4.244 4.340 0.000 0.000 0.207 234 L C 2.486 179.358 176.870 0.004 0.000 1.086 234 L CA 1.659 56.502 54.840 0.004 0.000 0.760 234 L CB -0.502 41.561 42.059 0.007 0.000 0.910 234 L HN 0.323 nan 8.230 nan 0.000 0.437 235 T N -3.550 111.005 114.554 0.002 0.000 3.057 235 T HA 0.368 4.718 4.350 0.000 0.000 0.254 235 T C 1.042 175.741 174.700 -0.001 0.000 1.094 235 T CA 0.282 62.383 62.100 0.001 0.000 1.088 235 T CB 0.172 69.039 68.868 -0.002 0.000 0.934 235 T HN 0.434 nan 8.240 nan 0.000 0.497 236 G N 0.191 108.989 108.800 -0.002 0.000 2.814 236 G HA2 0.107 4.067 3.960 0.000 0.000 0.677 236 G HA3 0.107 4.067 3.960 0.000 0.000 0.677 236 G C 0.807 175.703 174.900 -0.007 0.000 1.429 236 G CA -0.447 44.651 45.100 -0.003 0.000 0.868 236 G HN 0.842 nan 8.290 nan 0.000 0.553 237 G N -0.766 108.030 108.800 -0.008 0.000 2.591 237 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 237 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 237 G C 1.408 176.299 174.900 -0.015 0.000 1.113 237 G CA 1.745 46.838 45.100 -0.012 0.000 0.740 237 G HN 1.004 nan 8.290 nan 0.000 0.569 238 Q N -0.401 119.392 119.800 -0.011 0.000 2.119 238 Q HA 0.265 4.606 4.340 0.000 0.000 0.201 238 Q C 1.583 177.572 176.000 -0.018 0.000 0.972 238 Q CA 0.882 56.678 55.803 -0.011 0.000 0.847 238 Q CB -0.169 28.566 28.738 -0.005 0.000 0.903 238 Q HN 0.580 nan 8.270 nan 0.000 0.433 239 G N -0.385 108.404 108.800 -0.018 0.000 2.741 239 G HA2 -0.166 3.794 3.960 0.000 0.000 0.222 239 G HA3 -0.166 3.794 3.960 0.000 0.000 0.222 239 G C -0.683 174.204 174.900 -0.021 0.000 1.364 239 G CA -0.418 44.667 45.100 -0.024 0.000 0.866 239 G HN 0.663 nan 8.290 nan 0.000 0.555 240 A N -0.837 121.964 122.820 -0.030 0.000 2.290 240 A HA 0.743 5.063 4.320 0.000 0.000 0.310 240 A C 1.465 179.027 177.584 -0.036 0.000 1.202 240 A CA 0.977 52.998 52.037 -0.026 0.000 0.837 240 A CB 0.773 19.753 19.000 -0.033 0.000 1.139 240 A HN 1.583 nan 8.150 nan 0.000 0.509 241 T N 1.416 115.960 114.554 -0.017 0.000 2.720 241 T HA 0.118 4.468 4.350 0.000 0.000 0.268 241 T C 0.881 175.556 174.700 -0.042 0.000 1.037 241 T CA 1.983 64.075 62.100 -0.014 0.000 1.144 241 T CB -0.156 68.719 68.868 0.012 0.000 0.864 241 T HN 1.263 nan 8.240 nan 0.000 0.444 242 A N 0.291 123.065 122.820 -0.077 0.000 2.486 242 A HA 0.656 4.976 4.320 0.000 0.000 0.300 242 A C -1.309 176.062 177.584 -0.356 0.000 1.048 242 A CA -0.669 51.224 52.037 -0.241 0.000 0.696 242 A CB 1.781 20.617 19.000 -0.273 0.000 1.278 242 A HN 0.090 nan 8.150 nan 0.000 0.405 243 V N 1.857 121.459 119.914 -0.520 0.000 2.409 243 V HA 0.486 4.607 4.120 0.000 0.000 0.291 243 V C -1.319 174.378 176.094 -0.661 0.000 1.020 243 V CA -0.213 61.834 62.300 -0.420 0.000 0.848 243 V CB 0.981 32.649 31.823 -0.258 0.000 0.990 243 V HN 0.680 nan 8.190 nan 0.000 0.430 244 F N 2.737 122.585 119.950 -0.170 0.000 2.308 244 F HA 0.397 4.924 4.527 0.000 0.000 0.370 244 F C 0.381 175.842 175.800 -0.565 0.000 1.100 244 F CA -0.718 57.048 58.000 -0.390 0.000 1.108 244 F CB 0.952 39.751 39.000 -0.336 0.000 1.293 244 F HN 0.422 nan 8.300 nan 0.000 0.478 245 D N 3.450 123.615 120.400 -0.391 0.000 2.411 245 D HA 0.151 4.791 4.640 0.000 0.000 0.225 245 D C 0.054 176.169 176.300 -0.309 0.000 1.156 245 D CA -0.236 53.605 54.000 -0.265 0.000 0.874 245 D CB 0.205 40.900 40.800 -0.174 0.000 1.034 245 D HN 0.283 nan 8.370 nan 0.000 0.502 246 F N 2.481 122.464 119.950 0.054 0.000 2.692 246 F HA 0.087 4.614 4.527 0.000 0.000 0.303 246 F C 1.698 177.497 175.800 -0.003 0.000 1.114 246 F CA -0.213 57.809 58.000 0.036 0.000 1.361 246 F CB 0.290 39.315 39.000 0.042 0.000 1.063 246 F HN 0.251 nan 8.300 nan 0.000 0.550 247 V N -0.795 119.174 119.914 0.092 0.000 2.721 247 V HA 0.315 4.435 4.120 0.000 0.000 0.236 247 V C 1.983 178.093 176.094 0.027 0.000 1.116 247 V CA 0.934 63.259 62.300 0.042 0.000 1.148 247 V CB -0.655 31.181 31.823 0.021 0.000 0.886 247 V HN 0.307 nan 8.190 nan 0.000 0.490 248 G N 0.775 109.570 108.800 -0.009 0.000 2.160 248 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 248 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 248 G C 0.258 175.148 174.900 -0.017 0.000 1.008 248 G CA 0.419 45.511 45.100 -0.013 0.000 0.724 248 G HN 1.047 nan 8.290 nan 0.000 0.514 249 A N -0.948 121.817 122.820 -0.093 0.000 2.332 249 A HA 0.708 5.029 4.320 0.000 0.000 0.258 249 A C 1.374 178.828 177.584 -0.217 0.000 1.087 249 A CA 1.051 52.911 52.037 -0.294 0.000 0.802 249 A CB 0.530 19.317 19.000 -0.355 0.000 1.042 249 A HN 0.547 nan 8.150 nan 0.000 0.489 250 Q N 1.021 120.670 119.800 -0.252 0.000 2.096 250 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 250 Q C 2.237 178.143 176.000 -0.156 0.000 0.982 250 Q CA 2.974 58.661 55.803 -0.193 0.000 0.850 250 Q CB -0.498 28.129 28.738 -0.185 0.000 0.901 250 Q HN 0.994 nan 8.270 nan 0.000 0.422 251 S N -1.278 114.334 115.700 -0.146 0.000 2.370 251 S HA -0.199 4.271 4.470 0.000 0.000 0.226 251 S C 2.046 176.591 174.600 -0.093 0.000 1.033 251 S CA 1.826 59.963 58.200 -0.106 0.000 1.011 251 S CB -1.241 61.905 63.200 -0.090 0.000 0.852 251 S HN 0.625 nan 8.310 nan 0.000 0.457 252 T N 0.497 114.993 114.554 -0.097 0.000 2.857 252 T HA 0.176 4.526 4.350 0.000 0.000 0.266 252 T C 1.883 176.528 174.700 -0.092 0.000 1.048 252 T CA 0.923 62.976 62.100 -0.079 0.000 1.139 252 T CB -0.780 68.050 68.868 -0.063 0.000 0.874 252 T HN 0.441 nan 8.240 nan 0.000 0.455 253 I N 1.866 122.371 120.570 -0.108 0.000 2.226 253 I HA -0.142 4.028 4.170 0.000 0.000 0.245 253 I C 2.403 178.453 176.117 -0.112 0.000 1.100 253 I CA 1.495 62.725 61.300 -0.117 0.000 1.374 253 I CB -0.455 37.470 38.000 -0.125 0.000 1.057 253 I HN 0.155 nan 8.210 nan 0.000 0.413 254 D N 0.612 120.947 120.400 -0.108 0.000 2.104 254 D HA -0.165 4.475 4.640 0.000 0.000 0.194 254 D C 2.211 178.464 176.300 -0.079 0.000 0.994 254 D CA 1.702 55.647 54.000 -0.092 0.000 0.830 254 D CB -0.527 40.222 40.800 -0.086 0.000 0.959 254 D HN 0.242 nan 8.370 nan 0.000 0.452 255 T N 0.766 115.275 114.554 -0.074 0.000 2.684 255 T HA -0.170 4.180 4.350 0.000 0.000 0.267 255 T C 1.985 176.641 174.700 -0.074 0.000 1.036 255 T CA 1.706 63.767 62.100 -0.064 0.000 1.148 255 T CB -0.397 68.439 68.868 -0.054 0.000 0.863 255 T HN 0.226 nan 8.240 nan 0.000 0.436 256 A N 1.502 124.267 122.820 -0.092 0.000 1.873 256 A HA -0.240 4.081 4.320 0.000 0.000 0.218 256 A C 2.265 179.781 177.584 -0.114 0.000 1.193 256 A CA 1.876 53.844 52.037 -0.115 0.000 0.629 256 A CB -0.784 18.129 19.000 -0.146 0.000 0.826 256 A HN 0.585 nan 8.150 nan 0.000 0.447 257 Q N -0.902 118.834 119.800 -0.107 0.000 2.170 257 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 257 Q C 2.111 178.061 176.000 -0.083 0.000 0.976 257 Q CA 1.525 57.269 55.803 -0.099 0.000 0.858 257 Q CB -0.173 28.511 28.738 -0.089 0.000 0.907 257 Q HN 0.791 nan 8.270 nan 0.000 0.433 258 Q N -0.223 119.534 119.800 -0.072 0.000 2.378 258 Q HA -0.065 4.276 4.340 0.000 0.000 0.205 258 Q C 1.913 177.879 176.000 -0.057 0.000 0.954 258 Q CA 1.187 56.954 55.803 -0.059 0.000 0.901 258 Q CB 0.425 29.133 28.738 -0.050 0.000 0.981 258 Q HN 0.366 nan 8.270 nan 0.000 0.483 259 V N -4.822 115.054 119.914 -0.064 0.000 3.572 259 V HA 0.223 4.343 4.120 0.000 0.000 0.260 259 V C 0.857 176.912 176.094 -0.065 0.000 1.324 259 V CA -0.424 61.842 62.300 -0.057 0.000 1.068 259 V CB 0.320 32.113 31.823 -0.049 0.000 0.837 259 V HN 0.009 nan 8.190 nan 0.000 0.450 260 V N 2.482 122.346 119.914 -0.084 0.000 2.901 260 V HA 0.563 4.683 4.120 0.000 0.000 0.307 260 V C 1.008 177.059 176.094 -0.072 0.000 1.084 260 V CA 0.482 62.727 62.300 -0.092 0.000 1.184 260 V CB 0.782 32.532 31.823 -0.121 0.000 0.941 260 V HN 0.834 nan 8.190 nan 0.000 0.493 261 A N 5.785 128.570 122.820 -0.058 0.000 2.287 261 A HA 0.594 4.914 4.320 0.000 0.000 0.273 261 A C 0.009 177.570 177.584 -0.038 0.000 1.091 261 A CA -0.464 51.548 52.037 -0.042 0.000 0.817 261 A CB 0.644 19.629 19.000 -0.025 0.000 1.069 261 A HN 1.003 nan 8.150 nan 0.000 0.492 262 V N 1.931 121.829 119.914 -0.028 0.000 2.720 262 V HA 0.013 4.133 4.120 0.000 0.000 0.307 262 V C 1.037 177.141 176.094 0.015 0.000 1.071 262 V CA 1.792 64.092 62.300 -0.000 0.000 1.199 262 V CB 0.093 31.930 31.823 0.023 0.000 0.900 262 V HN 1.147 nan 8.190 nan 0.000 0.494 263 D N 2.495 122.913 120.400 0.029 0.000 2.911 263 D HA -0.145 4.495 4.640 0.000 0.000 0.227 263 D C 0.681 176.988 176.300 0.011 0.000 1.164 263 D CA 1.355 55.369 54.000 0.023 0.000 0.782 263 D CB -0.916 39.900 40.800 0.026 0.000 1.094 263 D HN 0.876 nan 8.370 nan 0.000 0.425 264 G N -1.364 107.436 108.800 0.000 0.000 2.630 264 G HA2 0.519 4.479 3.960 0.000 0.000 0.223 264 G HA3 0.519 4.479 3.960 0.000 0.000 0.223 264 G C -0.646 174.276 174.900 0.038 0.000 1.434 264 G CA -0.050 45.049 45.100 -0.000 0.000 1.057 264 G HN 0.406 nan 8.290 nan 0.000 0.570 265 H N -1.861 117.122 119.070 -0.144 0.000 3.029 265 H HA 0.532 5.089 4.556 0.000 0.000 0.358 265 H C -1.328 173.840 175.328 -0.267 0.000 1.129 265 H CA -0.675 55.264 56.048 -0.183 0.000 1.230 265 H CB 1.309 30.963 29.762 -0.180 0.000 1.827 265 H HN 0.305 nan 8.280 nan 0.000 0.530 266 I N 3.586 123.670 120.570 -0.810 0.000 2.406 266 I HA 0.280 4.450 4.170 0.000 0.000 0.290 266 I C -0.313 175.269 176.117 -0.892 0.000 0.999 266 I CA -0.622 60.251 61.300 -0.712 0.000 1.124 266 I CB 1.869 39.634 38.000 -0.393 0.000 1.289 266 I HN 0.474 nan 8.210 nan 0.000 0.441 267 S N 5.902 121.205 115.700 -0.661 0.000 2.520 267 S HA 0.424 4.894 4.470 0.000 0.000 0.324 267 S C -0.487 173.983 174.600 -0.218 0.000 1.069 267 S CA -0.536 57.475 58.200 -0.315 0.000 1.121 267 S CB 0.651 63.848 63.200 -0.005 0.000 0.971 267 S HN 0.327 nan 8.310 nan 0.000 0.463 268 V N 7.193 127.021 119.914 -0.143 0.000 2.338 268 V HA 0.183 4.303 4.120 0.000 0.000 0.255 268 V C 0.919 176.986 176.094 -0.045 0.000 1.082 268 V CA -0.115 62.121 62.300 -0.106 0.000 0.951 268 V CB 0.625 32.405 31.823 -0.072 0.000 1.102 268 V HN 0.825 nan 8.190 nan 0.000 0.489 269 V N 3.687 123.554 119.914 -0.078 0.000 2.672 269 V HA 0.230 4.350 4.120 0.000 0.000 0.242 269 V C 1.696 177.825 176.094 0.058 0.000 1.059 269 V CA 1.032 63.343 62.300 0.019 0.000 1.081 269 V CB -0.344 31.483 31.823 0.007 0.000 0.752 269 V HN 0.825 nan 8.190 nan 0.000 0.472 270 G N 0.545 109.369 108.800 0.040 0.000 2.554 270 G HA2 0.414 4.374 3.960 0.000 0.000 0.238 270 G HA3 0.414 4.374 3.960 0.000 0.000 0.238 270 G C -0.554 174.348 174.900 0.002 0.000 1.259 270 G CA -0.105 45.024 45.100 0.047 0.000 0.843 270 G HN 0.321 nan 8.290 nan 0.000 0.582 271 I N 1.052 121.600 120.570 -0.037 0.000 2.382 271 I HA 0.243 4.413 4.170 0.000 0.000 0.285 271 I C -0.619 175.472 176.117 -0.042 0.000 1.007 271 I CA -0.538 60.672 61.300 -0.149 0.000 1.142 271 I CB 1.570 39.306 38.000 -0.440 0.000 1.289 271 I HN 0.564 nan 8.210 nan 0.000 0.453 272 H N 4.892 123.953 119.070 -0.015 0.000 2.823 272 H HA 0.601 5.158 4.556 0.000 0.000 0.332 272 H C -0.215 175.210 175.328 0.163 0.000 0.980 272 H CA -0.505 55.623 56.048 0.134 0.000 1.286 272 H CB 1.522 31.330 29.762 0.076 0.000 1.541 272 H HN 0.735 nan 8.280 nan 0.000 0.521 273 A N 3.121 126.141 122.820 0.334 0.000 2.548 273 A HA 0.404 4.725 4.320 0.000 0.000 0.247 273 A C 1.590 179.325 177.584 0.252 0.000 1.067 273 A CA 0.930 53.148 52.037 0.302 0.000 0.757 273 A CB -0.825 18.345 19.000 0.284 0.000 0.996 273 A HN 1.433 nan 8.150 nan 0.000 0.504 274 G N 1.171 110.094 108.800 0.204 0.000 2.253 274 G HA2 0.099 4.060 3.960 0.000 0.000 0.251 274 G HA3 0.099 4.060 3.960 0.000 0.000 0.251 274 G C 0.678 175.732 174.900 0.257 0.000 0.998 274 G CA 0.483 45.707 45.100 0.207 0.000 0.621 274 G HN 2.259 nan 8.290 nan 0.000 0.524 275 A N 1.819 124.755 122.820 0.194 0.000 2.477 275 A HA 0.621 4.941 4.320 0.000 0.000 0.246 275 A C 0.439 178.089 177.584 0.110 0.000 1.078 275 A CA 0.857 52.936 52.037 0.071 0.000 0.770 275 A CB -0.011 19.013 19.000 0.040 0.000 1.011 275 A HN 1.698 nan 8.150 nan 0.000 0.494 276 H N -0.415 118.652 119.070 -0.005 0.000 3.085 276 H HA 0.649 5.205 4.556 0.000 0.000 0.356 276 H C -0.597 174.712 175.328 -0.033 0.000 1.178 276 H CA -0.284 55.754 56.048 -0.016 0.000 1.214 276 H CB 0.792 30.550 29.762 -0.005 0.000 1.881 276 H HN 0.842 nan 8.280 nan 0.000 0.538 277 A N 2.298 125.137 122.820 0.032 0.000 2.386 277 A HA 0.376 4.696 4.320 0.000 0.000 0.248 277 A C -0.100 177.531 177.584 0.079 0.000 1.082 277 A CA -0.558 51.471 52.037 -0.014 0.000 0.789 277 A CB 0.283 19.255 19.000 -0.047 0.000 1.025 277 A HN 0.635 nan 8.150 nan 0.000 0.490 278 K N 1.515 121.932 120.400 0.029 0.000 2.473 278 K HA 0.441 4.762 4.320 0.000 0.000 0.246 278 K C -1.442 175.162 176.600 0.006 0.000 1.011 278 K CA -0.315 56.010 56.287 0.063 0.000 0.984 278 K CB 1.648 34.181 32.500 0.055 0.000 1.250 278 K HN 0.344 nan 8.250 nan 0.000 0.454 279 V N 2.562 122.473 119.914 -0.004 0.000 2.288 279 V HA 0.577 4.697 4.120 0.000 0.000 0.266 279 V C 0.371 176.425 176.094 -0.067 0.000 1.048 279 V CA -0.599 61.667 62.300 -0.056 0.000 0.842 279 V CB 0.849 32.634 31.823 -0.064 0.000 1.064 279 V HN 0.913 nan 8.190 nan 0.000 0.472 280 G N 2.706 111.454 108.800 -0.086 0.000 2.623 280 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 280 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 280 G C -1.118 173.719 174.900 -0.105 0.000 1.437 280 G CA -0.821 44.232 45.100 -0.078 0.000 0.798 280 G HN 0.245 nan 8.290 nan 0.000 0.488 281 F N 0.336 120.299 119.950 0.022 0.000 2.607 281 F HA 0.315 4.842 4.527 0.000 0.000 0.374 281 F C 1.257 177.051 175.800 -0.011 0.000 1.104 281 F CA 1.249 59.183 58.000 -0.111 0.000 1.296 281 F CB 0.010 38.891 39.000 -0.199 0.000 1.085 281 F HN 0.482 nan 8.300 nan 0.000 0.584 282 F N -0.274 119.776 119.950 0.167 0.000 2.794 282 F HA -0.349 4.178 4.527 0.000 0.000 0.335 282 F C 0.971 176.772 175.800 0.002 0.000 0.653 282 F CA 0.676 58.709 58.000 0.055 0.000 1.266 282 F CB -1.950 37.096 39.000 0.078 0.000 1.666 282 F HN 0.493 nan 8.300 nan 0.000 0.314 283 M N -0.900 118.754 119.600 0.091 0.000 2.279 283 M HA 0.449 4.929 4.480 0.000 0.000 0.299 283 M C 0.209 176.488 176.300 -0.035 0.000 0.970 283 M CA 0.470 55.793 55.300 0.038 0.000 1.065 283 M CB 1.858 34.484 32.600 0.045 0.000 1.669 283 M HN 0.202 nan 8.290 nan 0.000 0.582 284 I N 0.175 120.694 120.570 -0.086 0.000 2.882 284 I HA 0.428 4.598 4.170 0.000 0.000 0.298 284 I C -2.696 173.317 176.117 -0.173 0.000 1.462 284 I CA -1.897 59.331 61.300 -0.119 0.000 1.000 284 I CB 2.701 40.629 38.000 -0.119 0.000 1.340 284 I HN -0.166 nan 8.210 nan 0.000 0.462 285 P HA 0.212 nan 4.420 nan 0.000 0.272 285 P C -0.918 176.305 177.300 -0.129 0.000 1.223 285 P CA -0.066 62.905 63.100 -0.214 0.000 0.784 285 P CB 0.199 31.815 31.700 -0.140 0.000 0.923 286 F N 0.958 120.847 119.950 -0.101 0.000 2.629 286 F HA 0.197 4.724 4.527 0.000 0.000 0.377 286 F C 2.020 177.768 175.800 -0.087 0.000 1.101 286 F CA 1.269 59.210 58.000 -0.099 0.000 1.301 286 F CB -1.301 37.676 39.000 -0.039 0.000 1.062 286 F HN 0.681 nan 8.300 nan 0.000 0.583 287 G N 1.455 110.316 108.800 0.103 0.000 2.189 287 G HA2 -0.173 3.787 3.960 0.000 0.000 0.267 287 G HA3 -0.173 3.787 3.960 0.000 0.000 0.267 287 G C 0.321 175.227 174.900 0.010 0.000 0.975 287 G CA 0.052 45.175 45.100 0.039 0.000 0.644 287 G HN 1.182 nan 8.290 nan 0.000 0.537 288 A N 0.952 123.764 122.820 -0.013 0.000 2.437 288 A HA 0.658 4.978 4.320 0.000 0.000 0.303 288 A C 0.944 178.503 177.584 -0.041 0.000 1.324 288 A CA 0.929 52.946 52.037 -0.033 0.000 0.983 288 A CB -0.073 18.886 19.000 -0.068 0.000 1.142 288 A HN 1.873 nan 8.150 nan 0.000 0.541 289 S N 1.811 117.520 115.700 0.015 0.000 2.592 289 S HA 0.621 5.091 4.470 0.000 0.000 0.271 289 S C -0.133 174.448 174.600 -0.031 0.000 1.326 289 S CA -0.488 57.735 58.200 0.039 0.000 1.024 289 S CB 1.169 64.442 63.200 0.122 0.000 0.921 289 S HN 0.761 nan 8.310 nan 0.000 0.527 290 V N 2.030 121.908 119.914 -0.060 0.000 2.789 290 V HA 0.847 4.967 4.120 0.000 0.000 0.311 290 V C -0.483 175.580 176.094 -0.052 0.000 1.073 290 V CA -0.723 61.486 62.300 -0.153 0.000 0.921 290 V CB 1.633 33.374 31.823 -0.136 0.000 1.009 290 V HN 0.909 nan 8.190 nan 0.000 0.426 291 V N 2.919 122.798 119.914 -0.059 0.000 3.120 291 V HA 0.714 4.834 4.120 0.000 0.000 0.303 291 V C -0.408 175.710 176.094 0.040 0.000 1.238 291 V CA -0.107 62.217 62.300 0.040 0.000 1.008 291 V CB 3.074 34.984 31.823 0.144 0.000 1.064 291 V HN 1.073 nan 8.190 nan 0.000 0.434 292 T N 3.473 118.073 114.554 0.078 0.000 2.929 292 T HA 0.636 4.986 4.350 0.000 0.000 0.331 292 T C -2.288 172.541 174.700 0.214 0.000 1.120 292 T CA -1.385 60.779 62.100 0.108 0.000 0.973 292 T CB 0.903 69.820 68.868 0.080 0.000 1.036 292 T HN 0.619 nan 8.240 nan 0.000 0.502 293 P HA 0.305 nan 4.420 nan 0.000 0.276 293 P C -1.457 176.141 177.300 0.496 0.000 1.252 293 P CA -0.616 62.761 63.100 0.461 0.000 0.802 293 P CB 0.621 32.595 31.700 0.456 0.000 1.035 294 Y N 1.654 122.192 120.300 0.396 0.000 2.329 294 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 294 Y C 0.391 176.343 175.900 0.087 0.000 0.992 294 Y CA -0.660 57.557 58.100 0.195 0.000 1.151 294 Y CB 0.335 38.910 38.460 0.192 0.000 1.150 294 Y HN 0.554 nan 8.280 nan 0.000 0.450 295 W N 3.497 124.484 121.300 -0.522 0.000 2.047 295 W HA -0.186 4.474 4.660 0.000 0.000 0.283 295 W C 0.257 176.501 176.519 -0.458 0.000 1.201 295 W CA 2.338 59.316 57.345 -0.613 0.000 1.140 295 W CB -1.346 27.452 29.460 -1.103 0.000 0.885 295 W HN 1.141 nan 8.180 nan 0.000 0.538 296 G N -1.695 106.962 108.800 -0.238 0.000 2.550 296 G HA2 0.541 4.502 3.960 0.000 0.000 0.293 296 G HA3 0.541 4.502 3.960 0.000 0.000 0.293 296 G C -0.536 174.244 174.900 -0.201 0.000 1.402 296 G CA 0.445 45.372 45.100 -0.287 0.000 0.784 296 G HN 0.903 nan 8.290 nan 0.000 0.482 297 T N -2.205 112.340 114.554 -0.015 0.000 2.912 297 T HA 0.452 4.802 4.350 0.000 0.000 0.280 297 T C 1.321 176.050 174.700 0.048 0.000 0.989 297 T CA -0.400 61.732 62.100 0.053 0.000 0.995 297 T CB 1.960 70.866 68.868 0.062 0.000 1.077 297 T HN 0.512 nan 8.240 nan 0.000 0.531 298 R N 0.402 120.740 120.500 -0.271 0.000 2.073 298 R HA -0.064 4.276 4.340 0.000 0.000 0.234 298 R C 2.913 179.107 176.300 -0.176 0.000 1.134 298 R CA 1.766 57.570 56.100 -0.494 0.000 0.952 298 R CB -0.613 29.357 30.300 -0.551 0.000 0.850 298 R HN 0.862 nan 8.270 nan 0.000 0.433 299 S N 0.736 116.380 115.700 -0.094 0.000 2.402 299 S HA -0.110 4.360 4.470 0.000 0.000 0.229 299 S C 1.718 176.311 174.600 -0.013 0.000 1.021 299 S CA 0.896 59.073 58.200 -0.039 0.000 0.974 299 S CB -0.093 63.103 63.200 -0.006 0.000 0.800 299 S HN 0.329 nan 8.310 nan 0.000 0.484 300 E N 0.832 121.052 120.200 0.034 0.000 2.106 300 E HA -0.062 4.288 4.350 0.000 0.000 0.192 300 E C 1.985 178.490 176.600 -0.158 0.000 0.984 300 E CA 1.070 57.482 56.400 0.020 0.000 0.806 300 E CB -0.297 29.547 29.700 0.241 0.000 0.750 300 E HN 0.410 nan 8.360 nan 0.000 0.458 301 L N 0.681 121.880 121.223 -0.041 0.000 2.046 301 L HA -0.163 4.177 4.340 0.000 0.000 0.208 301 L C 2.096 178.917 176.870 -0.081 0.000 1.077 301 L CA 1.690 56.510 54.840 -0.033 0.000 0.747 301 L CB -0.317 41.803 42.059 0.101 0.000 0.896 301 L HN 0.151 nan 8.230 nan 0.000 0.432 302 M N -0.839 118.720 119.600 -0.068 0.000 2.108 302 M HA -0.260 4.220 4.480 0.000 0.000 0.261 302 M C 2.101 178.342 176.300 -0.098 0.000 1.066 302 M CA 2.080 57.343 55.300 -0.061 0.000 1.107 302 M CB -0.476 32.098 32.600 -0.044 0.000 1.356 302 M HN 0.295 nan 8.290 nan 0.000 0.406 303 E N -0.395 119.711 120.200 -0.157 0.000 2.110 303 E HA -0.155 4.195 4.350 0.000 0.000 0.193 303 E C 2.032 178.447 176.600 -0.309 0.000 0.988 303 E CA 1.285 57.563 56.400 -0.202 0.000 0.804 303 E CB -0.124 29.461 29.700 -0.192 0.000 0.745 303 E HN 0.290 nan 8.360 nan 0.000 0.458 304 V N 0.796 120.437 119.914 -0.456 0.000 2.343 304 V HA -0.226 3.895 4.120 0.000 0.000 0.247 304 V C 2.279 178.289 176.094 -0.139 0.000 1.051 304 V CA 1.263 63.363 62.300 -0.334 0.000 1.036 304 V CB -0.272 31.378 31.823 -0.289 0.000 0.654 304 V HN 0.148 nan 8.190 nan 0.000 0.451 305 V N 0.289 120.141 119.914 -0.102 0.000 2.407 305 V HA -0.255 3.865 4.120 0.000 0.000 0.248 305 V C 2.675 178.747 176.094 -0.038 0.000 1.055 305 V CA 1.966 64.238 62.300 -0.048 0.000 1.049 305 V CB -1.040 30.768 31.823 -0.025 0.000 0.662 305 V HN 0.568 nan 8.190 nan 0.000 0.455 306 A N -0.470 122.322 122.820 -0.047 0.000 1.933 306 A HA -0.140 4.180 4.320 0.000 0.000 0.218 306 A C 2.229 179.804 177.584 -0.015 0.000 1.175 306 A CA 1.610 53.632 52.037 -0.025 0.000 0.628 306 A CB -0.474 18.513 19.000 -0.021 0.000 0.814 306 A HN 0.489 nan 8.150 nan 0.000 0.444 307 L N -0.822 120.387 121.223 -0.022 0.000 2.012 307 L HA -0.236 4.104 4.340 0.000 0.000 0.210 307 L C 3.148 180.017 176.870 -0.001 0.000 1.073 307 L CA 1.231 56.073 54.840 0.003 0.000 0.748 307 L CB -0.552 41.517 42.059 0.017 0.000 0.891 307 L HN 0.462 nan 8.230 nan 0.000 0.431 308 A N -0.110 122.703 122.820 -0.012 0.000 1.902 308 A HA -0.211 4.109 4.320 0.000 0.000 0.217 308 A C 2.322 179.904 177.584 -0.003 0.000 1.181 308 A CA 1.453 53.486 52.037 -0.007 0.000 0.623 308 A CB -0.506 18.488 19.000 -0.011 0.000 0.818 308 A HN 0.333 nan 8.150 nan 0.000 0.443 309 R N -0.669 119.828 120.500 -0.004 0.000 2.152 309 R HA -0.036 4.304 4.340 0.000 0.000 0.232 309 R C 1.835 178.136 176.300 0.001 0.000 1.117 309 R CA 0.996 57.095 56.100 -0.001 0.000 0.981 309 R CB -0.316 29.983 30.300 -0.001 0.000 0.870 309 R HN 0.489 nan 8.270 nan 0.000 0.451 310 A N 0.080 122.902 122.820 0.003 0.000 2.307 310 A HA 0.270 4.590 4.320 0.000 0.000 0.218 310 A C 1.206 178.795 177.584 0.008 0.000 1.228 310 A CA 0.522 52.563 52.037 0.006 0.000 0.857 310 A CB 0.088 19.094 19.000 0.010 0.000 0.897 310 A HN 0.388 nan 8.150 nan 0.000 0.495 311 G N -0.292 108.511 108.800 0.006 0.000 2.160 311 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 311 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 311 G C 0.845 175.752 174.900 0.012 0.000 1.008 311 G CA 0.489 45.593 45.100 0.007 0.000 0.724 311 G HN 0.396 nan 8.290 nan 0.000 0.514 312 R N -0.763 119.745 120.500 0.013 0.000 2.276 312 R HA 0.255 4.595 4.340 0.000 0.000 0.196 312 R C 1.087 177.397 176.300 0.016 0.000 0.961 312 R CA 0.383 56.494 56.100 0.018 0.000 1.024 312 R CB -0.005 30.309 30.300 0.023 0.000 0.940 312 R HN 0.522 nan 8.270 nan 0.000 0.480 313 L N 1.711 122.941 121.223 0.012 0.000 2.345 313 L HA 0.279 4.619 4.340 0.000 0.000 0.274 313 L C -0.555 176.330 176.870 0.025 0.000 0.999 313 L CA -0.844 54.001 54.840 0.007 0.000 0.849 313 L CB 1.802 43.855 42.059 -0.009 0.000 1.220 313 L HN -0.209 nan 8.230 nan 0.000 0.422 314 D N 4.504 124.937 120.400 0.056 0.000 2.483 314 D HA 0.198 4.838 4.640 0.000 0.000 0.220 314 D C -0.041 176.380 176.300 0.201 0.000 1.173 314 D CA -0.288 53.769 54.000 0.095 0.000 0.964 314 D CB 0.479 41.356 40.800 0.128 0.000 1.046 314 D HN 0.158 nan 8.370 nan 0.000 0.517 315 I N 4.159 124.812 120.570 0.139 0.000 2.379 315 I HA 0.077 4.247 4.170 0.000 0.000 0.290 315 I C 0.677 176.953 176.117 0.265 0.000 1.063 315 I CA -0.312 61.134 61.300 0.244 0.000 1.351 315 I CB 0.331 38.399 38.000 0.114 0.000 1.410 315 I HN 0.339 nan 8.210 nan 0.000 0.505 316 H N 5.336 124.574 119.070 0.279 0.000 2.742 316 H HA 0.307 4.864 4.556 0.000 0.000 0.302 316 H C 0.265 175.583 175.328 -0.016 0.000 1.069 316 H CA -0.120 55.943 56.048 0.025 0.000 1.446 316 H CB 1.121 30.790 29.762 -0.155 0.000 1.462 316 H HN 0.599 nan 8.280 nan 0.000 0.499 317 T N 0.553 115.128 114.554 0.036 0.000 2.903 317 T HA 0.334 4.684 4.350 0.000 0.000 0.299 317 T C -0.467 174.208 174.700 -0.042 0.000 1.093 317 T CA -1.184 60.923 62.100 0.013 0.000 1.002 317 T CB 2.997 71.870 68.868 0.008 0.000 1.127 317 T HN 0.626 nan 8.240 nan 0.000 0.488 318 E N 0.990 121.161 120.200 -0.048 0.000 2.187 318 E HA 0.487 4.837 4.350 0.000 0.000 0.268 318 E C -0.927 175.477 176.600 -0.327 0.000 0.896 318 E CA -0.677 55.604 56.400 -0.200 0.000 0.766 318 E CB 1.482 31.052 29.700 -0.217 0.000 1.142 318 E HN 0.698 nan 8.360 nan 0.000 0.408 319 T N 4.234 118.538 114.554 -0.415 0.000 2.845 319 T HA 0.412 4.763 4.350 0.000 0.000 0.288 319 T C -0.849 173.503 174.700 -0.580 0.000 0.980 319 T CA -0.102 61.807 62.100 -0.319 0.000 1.071 319 T CB 0.129 68.889 68.868 -0.180 0.000 0.941 319 T HN 0.258 nan 8.240 nan 0.000 0.487 320 F N 0.925 120.838 119.950 -0.061 0.000 2.577 320 F HA 0.513 5.040 4.527 0.000 0.000 0.318 320 F C 1.097 176.868 175.800 -0.049 0.000 1.065 320 F CA -1.181 56.784 58.000 -0.058 0.000 0.929 320 F CB 1.529 40.481 39.000 -0.079 0.000 1.237 320 F HN 0.522 nan 8.300 nan 0.000 0.468 321 T N -0.942 113.701 114.554 0.149 0.000 2.816 321 T HA 0.321 4.671 4.350 0.000 0.000 0.282 321 T C 1.135 175.882 174.700 0.078 0.000 0.993 321 T CA -0.621 61.526 62.100 0.079 0.000 0.994 321 T CB 0.815 69.713 68.868 0.050 0.000 1.025 321 T HN 0.634 nan 8.240 nan 0.000 0.529 322 L N 0.312 121.562 121.223 0.045 0.000 2.012 322 L HA -0.124 4.216 4.340 0.000 0.000 0.210 322 L C 2.552 179.445 176.870 0.038 0.000 1.073 322 L CA 1.723 56.585 54.840 0.036 0.000 0.748 322 L CB -0.502 41.574 42.059 0.028 0.000 0.891 322 L HN 0.750 nan 8.230 nan 0.000 0.431 323 D N -0.253 120.171 120.400 0.040 0.000 2.221 323 D HA -0.199 4.441 4.640 0.000 0.000 0.204 323 D C 1.713 178.037 176.300 0.040 0.000 0.982 323 D CA 1.178 55.201 54.000 0.037 0.000 0.857 323 D CB -0.054 40.767 40.800 0.034 0.000 0.934 323 D HN 0.497 nan 8.370 nan 0.000 0.475 324 E N 0.215 120.449 120.200 0.057 0.000 2.489 324 E HA 0.069 4.419 4.350 0.000 0.000 0.193 324 E C 1.971 178.547 176.600 -0.039 0.000 1.057 324 E CA -0.074 56.364 56.400 0.063 0.000 0.866 324 E CB 0.153 29.970 29.700 0.194 0.000 0.916 324 E HN 0.193 nan 8.360 nan 0.000 0.500 325 G N 2.839 111.620 108.800 -0.033 0.000 2.631 325 G HA2 -0.269 3.692 3.960 0.000 0.000 0.219 325 G HA3 -0.269 3.692 3.960 0.000 0.000 0.219 325 G C -0.843 174.030 174.900 -0.045 0.000 1.214 325 G CA 0.779 45.835 45.100 -0.074 0.000 0.785 325 G HN 0.248 nan 8.290 nan 0.000 0.596 326 P HA -0.106 nan 4.420 nan 0.000 0.215 326 P C 2.247 179.552 177.300 0.007 0.000 1.157 326 P CA 2.288 65.431 63.100 0.072 0.000 0.874 326 P CB -0.265 31.459 31.700 0.039 0.000 0.790 327 A N -0.034 122.759 122.820 -0.044 0.000 1.883 327 A HA -0.157 4.163 4.320 0.000 0.000 0.217 327 A C 2.360 179.834 177.584 -0.184 0.000 1.186 327 A CA 2.322 54.321 52.037 -0.065 0.000 0.624 327 A CB -1.676 17.315 19.000 -0.016 0.000 0.822 327 A HN 0.198 nan 8.150 nan 0.000 0.444 328 A N -1.591 120.961 122.820 -0.446 0.000 1.940 328 A HA -0.154 4.167 4.320 0.000 0.000 0.219 328 A C 2.088 179.337 177.584 -0.557 0.000 1.176 328 A CA 1.626 53.115 52.037 -0.914 0.000 0.631 328 A CB -0.834 17.146 19.000 -1.701 0.000 0.814 328 A HN 0.654 nan 8.150 nan 0.000 0.446 329 Y N -0.558 119.561 120.300 -0.303 0.000 2.314 329 Y HA -0.128 4.423 4.550 0.000 0.000 0.293 329 Y C 2.737 178.538 175.900 -0.165 0.000 1.129 329 Y CA 1.320 59.291 58.100 -0.214 0.000 1.201 329 Y CB -0.055 38.298 38.460 -0.179 0.000 0.999 329 Y HN 0.234 nan 8.280 nan 0.000 0.541 330 R N -0.183 120.318 120.500 0.001 0.000 2.075 330 R HA -0.115 4.225 4.340 0.000 0.000 0.232 330 R C 2.266 178.551 176.300 -0.024 0.000 1.126 330 R CA 0.921 57.014 56.100 -0.013 0.000 0.963 330 R CB -0.201 30.091 30.300 -0.012 0.000 0.858 330 R HN 0.230 nan 8.270 nan 0.000 0.435 331 R N 0.795 121.264 120.500 -0.052 0.000 2.103 331 R HA -0.162 4.178 4.340 0.000 0.000 0.242 331 R C 2.266 178.556 176.300 -0.018 0.000 1.142 331 R CA 1.102 57.187 56.100 -0.025 0.000 0.960 331 R CB -0.769 29.520 30.300 -0.018 0.000 0.858 331 R HN 0.178 nan 8.270 nan 0.000 0.439 332 L N 1.249 122.439 121.223 -0.055 0.000 2.056 332 L HA -0.083 4.257 4.340 0.000 0.000 0.207 332 L C 2.403 179.274 176.870 0.001 0.000 1.078 332 L CA 1.574 56.399 54.840 -0.024 0.000 0.749 332 L CB -0.316 41.707 42.059 -0.060 0.000 0.901 332 L HN -0.013 nan 8.230 nan 0.000 0.433 333 R N -0.073 120.413 120.500 -0.024 0.000 2.105 333 R HA -0.192 4.149 4.340 0.000 0.000 0.239 333 R C 1.863 178.182 176.300 0.032 0.000 1.135 333 R CA 1.778 57.865 56.100 -0.021 0.000 0.967 333 R CB -0.353 29.927 30.300 -0.034 0.000 0.861 333 R HN 0.677 nan 8.270 nan 0.000 0.442 334 E N -0.519 119.697 120.200 0.027 0.000 2.489 334 E HA 0.067 4.417 4.350 0.000 0.000 0.193 334 E C 0.600 177.228 176.600 0.047 0.000 1.057 334 E CA 0.473 56.894 56.400 0.035 0.000 0.866 334 E CB 0.448 30.162 29.700 0.023 0.000 0.916 334 E HN 0.293 nan 8.360 nan 0.000 0.500 335 G N 1.844 110.680 108.800 0.059 0.000 2.225 335 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 335 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 335 G C 0.580 175.506 174.900 0.043 0.000 1.060 335 G CA 0.527 45.665 45.100 0.063 0.000 0.833 335 G HN 0.530 nan 8.290 nan 0.000 0.498 336 S N -1.222 114.501 115.700 0.040 0.000 2.593 336 S HA 0.531 5.001 4.470 0.000 0.000 0.236 336 S C 0.588 175.217 174.600 0.047 0.000 0.991 336 S CA -0.341 57.882 58.200 0.037 0.000 0.963 336 S CB 0.283 63.506 63.200 0.038 0.000 0.865 336 S HN 0.504 nan 8.310 nan 0.000 0.488 337 I N 2.541 123.140 120.570 0.048 0.000 2.307 337 I HA 0.351 4.521 4.170 0.000 0.000 0.289 337 I C 0.653 176.778 176.117 0.013 0.000 1.021 337 I CA -0.586 60.749 61.300 0.058 0.000 1.224 337 I CB 1.017 39.066 38.000 0.082 0.000 1.376 337 I HN 0.094 nan 8.210 nan 0.000 0.470 338 R N 6.021 126.519 120.500 -0.004 0.000 3.247 338 R HA 0.345 4.685 4.340 0.000 0.000 0.212 338 R C 0.592 176.825 176.300 -0.112 0.000 1.604 338 R CA 0.684 56.755 56.100 -0.050 0.000 1.279 338 R CB -0.376 29.908 30.300 -0.026 0.000 1.277 338 R HN 1.021 nan 8.270 nan 0.000 0.669 339 G N 1.701 110.401 108.800 -0.168 0.000 2.541 339 G HA2 -0.174 3.786 3.960 0.000 0.000 0.208 339 G HA3 -0.174 3.786 3.960 0.000 0.000 0.208 339 G C -1.195 173.661 174.900 -0.073 0.000 1.191 339 G CA -0.796 44.125 45.100 -0.299 0.000 1.217 339 G HN 0.375 nan 8.290 nan 0.000 0.566 340 R N 1.387 121.891 120.500 0.006 0.000 2.445 340 R HA 0.600 4.940 4.340 0.000 0.000 0.308 340 R C 0.436 176.776 176.300 0.067 0.000 0.961 340 R CA 0.130 56.263 56.100 0.054 0.000 0.862 340 R CB 1.009 31.363 30.300 0.090 0.000 1.144 340 R HN 1.015 nan 8.270 nan 0.000 0.447 341 G N 1.699 110.539 108.800 0.067 0.000 2.339 341 G HA2 0.429 4.389 3.960 0.000 0.000 0.287 341 G HA3 0.429 4.389 3.960 0.000 0.000 0.287 341 G C -0.721 174.233 174.900 0.090 0.000 1.163 341 G CA -0.226 44.974 45.100 0.167 0.000 0.872 341 G HN 0.296 nan 8.290 nan 0.000 0.464 342 V N 2.953 122.977 119.914 0.183 0.000 2.588 342 V HA 0.359 4.479 4.120 0.000 0.000 0.304 342 V C -0.139 176.038 176.094 0.138 0.000 1.042 342 V CA -0.816 61.538 62.300 0.089 0.000 0.877 342 V CB 1.864 33.710 31.823 0.038 0.000 0.996 342 V HN 0.533 nan 8.190 nan 0.000 0.425 343 V N 5.141 125.091 119.914 0.061 0.000 2.439 343 V HA 0.421 4.541 4.120 0.000 0.000 0.282 343 V C -0.148 175.961 176.094 0.025 0.000 1.039 343 V CA -0.427 61.911 62.300 0.063 0.000 0.913 343 V CB 1.925 33.757 31.823 0.014 0.000 0.983 343 V HN 0.638 nan 8.190 nan 0.000 0.460 344 V N 8.005 127.932 119.914 0.022 0.000 2.313 344 V HA 0.339 4.459 4.120 0.000 0.000 0.278 344 V C -1.962 174.126 176.094 -0.010 0.000 1.017 344 V CA -1.491 60.805 62.300 -0.006 0.000 0.823 344 V CB 1.187 33.001 31.823 -0.016 0.000 1.010 344 V HN 0.775 nan 8.190 nan 0.000 0.443 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 345 P CB 0.000 31.661 31.700 -0.065 0.000 0.726