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 2v9w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IEA 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 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 5.537 126.194 120.570 0.145 0.000 2.534 2 I HA 0.729 4.899 4.170 -0.001 0.000 0.288 2 I C -1.777 174.452 176.117 0.185 0.000 1.077 2 I CA -0.669 60.772 61.300 0.235 0.000 1.051 2 I CB 1.837 40.028 38.000 0.318 0.000 1.234 2 I HN 0.569 nan 8.210 nan 0.000 0.425 3 V N 7.404 127.429 119.914 0.184 0.000 2.630 3 V HA 0.456 4.576 4.120 -0.001 0.000 0.305 3 V C -0.513 175.690 176.094 0.181 0.000 1.046 3 V CA -0.719 61.689 62.300 0.181 0.000 0.934 3 V CB 1.797 33.738 31.823 0.196 0.000 1.003 3 V HN 0.584 nan 8.190 nan 0.000 0.451 4 L N 4.610 125.941 121.223 0.179 0.000 2.316 4 L HA 0.571 4.911 4.340 -0.001 0.000 0.280 4 L C -1.011 175.951 176.870 0.153 0.000 1.006 4 L CA -0.107 54.811 54.840 0.129 0.000 0.836 4 L CB 0.913 43.012 42.059 0.068 0.000 1.221 4 L HN 0.563 nan 8.230 nan 0.000 0.418 5 F N 5.728 125.649 119.950 -0.049 0.000 2.420 5 F HA 0.691 5.218 4.527 -0.001 0.000 0.342 5 F C -0.653 175.020 175.800 -0.211 0.000 1.113 5 F CA -0.579 57.310 58.000 -0.186 0.000 1.059 5 F CB 1.269 40.162 39.000 -0.178 0.000 1.128 5 F HN 0.185 nan 8.300 nan 0.000 0.475 6 V N 5.485 124.863 119.914 -0.894 0.000 2.555 6 V HA 0.412 4.531 4.120 -0.001 0.000 0.302 6 V C -0.930 174.495 176.094 -1.115 0.000 1.038 6 V CA -0.823 61.026 62.300 -0.751 0.000 0.887 6 V CB 1.745 33.285 31.823 -0.471 0.000 0.991 6 V HN 0.727 nan 8.190 nan 0.000 0.434 7 D N 3.278 123.239 120.400 -0.732 0.000 2.763 7 D HA 0.311 4.951 4.640 -0.001 0.000 0.235 7 D C -0.920 175.190 176.300 -0.317 0.000 1.334 7 D CA -0.374 53.221 54.000 -0.676 0.000 0.950 7 D CB 1.446 41.967 40.800 -0.465 0.000 1.433 7 D HN 0.159 nan 8.370 nan 0.000 0.580 8 F N 1.365 121.107 119.950 -0.346 0.000 2.545 8 F HA 0.160 4.687 4.527 -0.001 0.000 0.348 8 F C 1.358 177.073 175.800 -0.142 0.000 1.163 8 F CA -0.299 57.523 58.000 -0.296 0.000 1.331 8 F CB 0.213 38.901 39.000 -0.519 0.000 1.138 8 F HN 0.156 nan 8.300 nan 0.000 0.602 9 D N 2.295 122.753 120.400 0.098 0.000 2.313 9 D HA 0.099 4.739 4.640 -0.001 0.000 0.239 9 D C 0.185 176.478 176.300 -0.012 0.000 1.142 9 D CA -0.097 54.004 54.000 0.168 0.000 0.847 9 D CB 0.285 41.202 40.800 0.194 0.000 1.082 9 D HN 0.655 nan 8.370 nan 0.000 0.480 10 Y N 0.754 121.159 120.300 0.175 0.000 2.968 10 Y HA -0.393 4.157 4.550 -0.001 0.000 0.215 10 Y C 0.916 176.883 175.900 0.112 0.000 1.150 10 Y CA -0.522 57.619 58.100 0.069 0.000 1.044 10 Y CB -2.490 35.979 38.460 0.015 0.000 1.216 10 Y HN 0.274 nan 8.280 nan 0.000 0.537 11 F N 1.392 121.263 119.950 -0.131 0.000 2.311 11 F HA -0.466 4.061 4.527 -0.001 0.000 0.290 11 F C 2.314 178.014 175.800 -0.167 0.000 1.181 11 F CA 2.314 60.239 58.000 -0.124 0.000 1.333 11 F CB -1.375 37.641 39.000 0.028 0.000 0.887 11 F HN 0.367 nan 8.300 nan 0.000 0.555 12 Y N 0.043 120.029 120.300 -0.524 0.000 2.144 12 Y HA -0.307 4.243 4.550 -0.000 0.000 0.277 12 Y C 2.653 178.180 175.900 -0.622 0.000 1.229 12 Y CA 1.467 58.927 58.100 -1.065 0.000 1.144 12 Y CB -1.994 36.058 38.460 -0.680 0.000 0.953 12 Y HN 0.282 nan 8.280 nan 0.000 0.515 13 A N -0.844 121.936 122.820 -0.067 0.000 2.072 13 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 13 A C 2.229 179.818 177.584 0.009 0.000 1.156 13 A CA 1.004 53.074 52.037 0.055 0.000 0.701 13 A CB -0.525 18.620 19.000 0.242 0.000 0.816 13 A HN 0.520 nan 8.150 nan 0.000 0.458 14 Q N -0.213 119.464 119.800 -0.204 0.000 2.187 14 Q HA -0.045 4.294 4.340 -0.001 0.000 0.199 14 Q C 1.556 177.465 176.000 -0.151 0.000 0.957 14 Q CA 1.438 57.066 55.803 -0.291 0.000 0.857 14 Q CB -0.061 28.346 28.738 -0.551 0.000 0.929 14 Q HN 0.365 nan 8.270 nan 0.000 0.453 15 V N 0.713 120.516 119.914 -0.185 0.000 2.379 15 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 15 V C 1.920 177.980 176.094 -0.057 0.000 1.044 15 V CA 1.818 64.037 62.300 -0.135 0.000 1.036 15 V CB -0.486 31.202 31.823 -0.225 0.000 0.664 15 V HN 0.286 nan 8.190 nan 0.000 0.453 16 E N 0.345 120.518 120.200 -0.046 0.000 2.204 16 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 16 E C 2.206 178.821 176.600 0.026 0.000 0.990 16 E CA 1.078 57.492 56.400 0.022 0.000 0.821 16 E CB -0.154 29.576 29.700 0.050 0.000 0.750 16 E HN 0.653 nan 8.360 nan 0.000 0.477 17 E N -0.930 119.284 120.200 0.024 0.000 2.158 17 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 17 E C 1.872 178.484 176.600 0.021 0.000 0.982 17 E CA 0.627 57.051 56.400 0.041 0.000 0.823 17 E CB 0.299 30.045 29.700 0.077 0.000 0.766 17 E HN 0.093 nan 8.360 nan 0.000 0.468 18 V N 0.953 120.867 119.914 -0.000 0.000 2.283 18 V HA -0.212 3.908 4.120 -0.001 0.000 0.243 18 V C 2.178 178.273 176.094 0.002 0.000 1.039 18 V CA 1.111 63.408 62.300 -0.005 0.000 1.016 18 V CB -0.268 31.541 31.823 -0.022 0.000 0.650 18 V HN 0.197 nan 8.190 nan 0.000 0.449 19 L N 0.401 121.626 121.223 0.004 0.000 2.127 19 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 19 L C 1.198 178.076 176.870 0.012 0.000 1.089 19 L CA 1.755 56.601 54.840 0.009 0.000 0.757 19 L CB -0.543 41.525 42.059 0.016 0.000 0.899 19 L HN 0.441 nan 8.230 nan 0.000 0.434 20 N N -0.876 117.835 118.700 0.017 0.000 2.804 20 N HA 0.179 4.919 4.740 -0.001 0.000 0.251 20 N C -1.840 173.683 175.510 0.022 0.000 1.250 20 N CA -1.781 51.281 53.050 0.019 0.000 0.820 20 N CB 1.026 39.527 38.487 0.023 0.000 1.156 20 N HN -0.160 nan 8.380 nan 0.000 0.512 21 P HA -0.250 nan 4.420 nan 0.000 0.217 21 P C 1.218 178.532 177.300 0.024 0.000 1.151 21 P CA 1.054 64.166 63.100 0.020 0.000 0.849 21 P CB 0.250 31.959 31.700 0.015 0.000 0.787 22 S N -1.060 114.653 115.700 0.022 0.000 2.488 22 S HA -0.128 4.342 4.470 -0.001 0.000 0.246 22 S C 1.869 176.485 174.600 0.027 0.000 0.992 22 S CA 0.689 58.902 58.200 0.022 0.000 0.963 22 S CB -1.026 62.185 63.200 0.020 0.000 0.754 22 S HN 0.091 nan 8.310 nan 0.000 0.519 23 L N 0.261 121.504 121.223 0.032 0.000 2.145 23 L HA 0.098 4.437 4.340 -0.001 0.000 0.201 23 L C 0.799 177.700 176.870 0.050 0.000 1.075 23 L CA 0.326 55.190 54.840 0.040 0.000 0.773 23 L CB -0.561 41.525 42.059 0.045 0.000 0.936 23 L HN 0.290 nan 8.230 nan 0.000 0.451 24 K N 1.244 121.678 120.400 0.056 0.000 2.477 24 K HA 0.178 4.498 4.320 -0.001 0.000 0.275 24 K C 0.647 177.281 176.600 0.055 0.000 1.054 24 K CA 0.966 57.294 56.287 0.068 0.000 1.135 24 K CB -0.298 32.237 32.500 0.060 0.000 0.854 24 K HN 0.337 nan 8.250 nan 0.000 0.484 25 G N 1.210 110.046 108.800 0.061 0.000 2.428 25 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.199 25 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.199 25 G C -0.461 174.467 174.900 0.047 0.000 1.005 25 G CA -0.351 44.778 45.100 0.047 0.000 0.671 25 G HN 0.531 nan 8.290 nan 0.000 0.485 26 K N 1.081 121.509 120.400 0.047 0.000 2.395 26 K HA 0.560 4.879 4.320 -0.001 0.000 0.247 26 K C -2.782 173.837 176.600 0.032 0.000 0.973 26 K CA -2.145 54.167 56.287 0.042 0.000 0.828 26 K CB 2.317 34.835 32.500 0.030 0.000 1.272 26 K HN 0.071 nan 8.250 nan 0.000 0.439 27 P HA -0.005 nan 4.420 nan 0.000 0.260 27 P C -0.443 176.813 177.300 -0.073 0.000 1.185 27 P CA 0.057 63.154 63.100 -0.005 0.000 0.763 27 P CB 0.405 32.113 31.700 0.012 0.000 0.776 28 V N 4.995 124.865 119.914 -0.073 0.000 2.735 28 V HA 0.378 4.497 4.120 -0.001 0.000 0.310 28 V C 0.051 176.066 176.094 -0.133 0.000 1.061 28 V CA -0.683 61.563 62.300 -0.089 0.000 0.913 28 V CB 2.665 34.496 31.823 0.013 0.000 1.005 28 V HN 0.254 nan 8.190 nan 0.000 0.428 29 V N 4.769 124.564 119.914 -0.198 0.000 2.462 29 V HA 0.311 4.431 4.120 -0.001 0.000 0.288 29 V C -0.330 175.782 176.094 0.030 0.000 1.020 29 V CA -0.614 61.602 62.300 -0.141 0.000 0.857 29 V CB 1.851 33.456 31.823 -0.364 0.000 1.013 29 V HN 0.579 nan 8.190 nan 0.000 0.431 30 V N 4.464 124.433 119.914 0.092 0.000 2.387 30 V HA 0.186 4.305 4.120 -0.001 0.000 0.260 30 V C 0.474 176.667 176.094 0.166 0.000 1.054 30 V CA 0.044 62.446 62.300 0.170 0.000 0.967 30 V CB 0.366 32.318 31.823 0.215 0.000 1.036 30 V HN 0.979 nan 8.190 nan 0.000 0.481 31 C N 4.543 123.940 119.300 0.160 0.000 2.354 31 C HA 0.693 5.153 4.460 -0.001 0.000 0.381 31 C C 0.521 175.531 174.990 0.033 0.000 1.240 31 C CA -0.636 58.382 59.018 -0.001 0.000 2.089 31 C CB 1.582 29.134 27.740 -0.313 0.000 2.234 31 C HN 0.579 nan 8.230 nan 0.000 0.544 32 V N 1.714 121.570 119.914 -0.095 0.000 2.383 32 V HA 0.226 4.345 4.120 -0.001 0.000 0.261 32 V C -0.811 175.256 176.094 -0.045 0.000 0.987 32 V CA -0.172 62.141 62.300 0.021 0.000 0.853 32 V CB -0.677 31.164 31.823 0.031 0.000 1.095 32 V HN 0.675 nan 8.190 nan 0.000 0.461 33 F N 2.152 122.089 119.950 -0.023 0.000 2.593 33 F HA 0.029 4.556 4.527 -0.000 0.000 0.393 33 F C 1.982 177.733 175.800 -0.082 0.000 1.037 33 F CA 0.712 58.671 58.000 -0.069 0.000 1.195 33 F CB 0.619 39.579 39.000 -0.066 0.000 1.034 33 F HN 0.568 nan 8.300 nan 0.000 0.552 34 S N 1.799 117.493 115.700 -0.011 0.000 2.584 34 S HA 0.063 4.533 4.470 -0.001 0.000 0.240 34 S C 1.923 176.514 174.600 -0.016 0.000 0.975 34 S CA 0.353 58.530 58.200 -0.040 0.000 0.949 34 S CB -0.717 62.421 63.200 -0.103 0.000 0.761 34 S HN 1.309 nan 8.310 nan 0.000 0.536 35 G N 1.460 110.277 108.800 0.027 0.000 2.212 35 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.266 35 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.266 35 G C 0.603 175.500 174.900 -0.005 0.000 0.978 35 G CA 0.605 45.718 45.100 0.022 0.000 0.632 35 G HN 0.717 nan 8.290 nan 0.000 0.537 36 R N 0.317 120.780 120.500 -0.061 0.000 0.587 36 R HA 0.385 4.724 4.340 -0.001 0.000 0.048 36 R C 1.279 177.579 176.300 -0.001 0.000 0.448 36 R CA 0.475 56.557 56.100 -0.030 0.000 2.164 36 R CB -0.515 29.753 30.300 -0.053 0.000 0.482 36 R HN 0.634 nan 8.270 nan 0.000 0.806 37 F N 1.483 121.459 119.950 0.044 0.000 2.519 37 F HA 0.150 4.677 4.527 -0.001 0.000 0.375 37 F C 0.920 176.753 175.800 0.055 0.000 1.084 37 F CA -0.349 57.675 58.000 0.039 0.000 1.147 37 F CB 0.219 39.234 39.000 0.025 0.000 1.088 37 F HN 0.728 nan 8.300 nan 0.000 0.555 38 E N 1.634 121.918 120.200 0.141 0.000 3.824 38 E HA -0.374 3.975 4.350 -0.001 0.000 0.348 38 E C -0.033 176.618 176.600 0.084 0.000 1.411 38 E CA 2.612 59.069 56.400 0.094 0.000 1.798 38 E CB -1.153 28.625 29.700 0.129 0.000 1.612 38 E HN 0.836 nan 8.360 nan 0.000 0.300 39 D N 0.539 121.002 120.400 0.104 0.000 3.133 39 D HA 0.216 4.855 4.640 -0.001 0.000 0.288 39 D C -0.639 175.572 176.300 -0.147 0.000 1.346 39 D CA 0.631 54.716 54.000 0.142 0.000 0.934 39 D CB -0.177 40.700 40.800 0.129 0.000 1.042 39 D HN 0.278 nan 8.370 nan 0.000 0.506 40 S N -0.638 114.793 115.700 -0.449 0.000 2.525 40 S HA 0.840 5.310 4.470 -0.001 0.000 0.290 40 S C 0.448 174.785 174.600 -0.439 0.000 1.152 40 S CA -0.298 57.404 58.200 -0.831 0.000 1.072 40 S CB 2.677 64.750 63.200 -1.879 0.000 1.027 40 S HN 0.352 nan 8.310 nan 0.000 0.500 41 G N 0.839 109.437 108.800 -0.338 0.000 2.350 41 G HA2 0.578 4.537 3.960 -0.001 0.000 0.276 41 G HA3 0.578 4.537 3.960 -0.001 0.000 0.276 41 G C -0.930 173.857 174.900 -0.189 0.000 1.313 41 G CA -0.210 44.737 45.100 -0.254 0.000 0.903 41 G HN 1.541 nan 8.290 nan 0.000 0.490 42 A N -1.605 121.119 122.820 -0.160 0.000 2.437 42 A HA 0.936 5.255 4.320 -0.001 0.000 0.288 42 A C -0.789 176.739 177.584 -0.094 0.000 1.201 42 A CA -0.350 51.630 52.037 -0.095 0.000 0.795 42 A CB 1.519 20.492 19.000 -0.045 0.000 1.359 42 A HN 1.729 nan 8.150 nan 0.000 0.435 43 V N 0.200 120.094 119.914 -0.034 0.000 2.483 43 V HA 0.566 4.686 4.120 -0.001 0.000 0.295 43 V C 1.057 177.176 176.094 0.041 0.000 1.035 43 V CA 0.283 62.585 62.300 0.004 0.000 0.896 43 V CB 1.073 32.913 31.823 0.027 0.000 0.986 43 V HN 1.217 nan 8.190 nan 0.000 0.447 44 A N 3.467 126.342 122.820 0.092 0.000 1.901 44 A HA 0.391 4.711 4.320 -0.001 0.000 0.210 44 A C 0.945 178.590 177.584 0.101 0.000 1.208 44 A CA 0.784 52.917 52.037 0.160 0.000 0.644 44 A CB 0.262 19.458 19.000 0.326 0.000 0.863 44 A HN 0.709 nan 8.150 nan 0.000 0.454 45 T N -1.200 113.415 114.554 0.101 0.000 2.889 45 T HA 0.624 4.973 4.350 -0.001 0.000 0.315 45 T C -1.345 173.370 174.700 0.024 0.000 1.291 45 T CA 0.227 62.341 62.100 0.024 0.000 1.028 45 T CB 1.808 70.678 68.868 0.002 0.000 1.235 45 T HN 0.824 nan 8.240 nan 0.000 0.491 46 A N 3.125 125.926 122.820 -0.031 0.000 2.381 46 A HA 0.720 5.040 4.320 -0.001 0.000 0.299 46 A C 0.172 177.659 177.584 -0.161 0.000 1.049 46 A CA -0.964 51.030 52.037 -0.070 0.000 0.715 46 A CB 0.826 19.774 19.000 -0.088 0.000 1.222 46 A HN 0.839 nan 8.150 nan 0.000 0.428 47 N N 1.244 119.867 118.700 -0.129 0.000 2.207 47 N HA -0.048 4.692 4.740 -0.001 0.000 0.223 47 N C 0.285 175.486 175.510 -0.515 0.000 1.339 47 N CA 0.550 53.375 53.050 -0.376 0.000 0.889 47 N CB 0.012 38.433 38.487 -0.111 0.000 1.128 47 N HN 0.569 nan 8.380 nan 0.000 0.456 48 Y N -0.913 119.011 120.300 -0.628 0.000 2.395 48 Y HA 0.005 4.554 4.550 -0.001 0.000 0.293 48 Y C 2.104 177.882 175.900 -0.203 0.000 1.123 48 Y CA 0.909 58.792 58.100 -0.363 0.000 1.227 48 Y CB -0.069 38.182 38.460 -0.349 0.000 1.012 48 Y HN 0.553 nan 8.280 nan 0.000 0.552 49 E N 0.139 120.325 120.200 -0.024 0.000 2.072 49 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 49 E C 2.355 179.010 176.600 0.092 0.000 0.985 49 E CA 1.297 57.715 56.400 0.029 0.000 0.801 49 E CB -0.478 29.258 29.700 0.061 0.000 0.750 49 E HN 0.389 nan 8.360 nan 0.000 0.452 50 A N 0.549 123.408 122.820 0.065 0.000 1.929 50 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 50 A C 2.091 179.738 177.584 0.105 0.000 1.176 50 A CA 1.326 53.450 52.037 0.145 0.000 0.628 50 A CB -0.324 18.675 19.000 -0.002 0.000 0.816 50 A HN 0.040 nan 8.150 nan 0.000 0.444 51 R N 0.052 120.517 120.500 -0.059 0.000 2.105 51 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 51 R C 1.800 178.034 176.300 -0.109 0.000 1.135 51 R CA 1.584 57.621 56.100 -0.105 0.000 0.967 51 R CB -0.264 29.898 30.300 -0.231 0.000 0.861 51 R HN 0.476 nan 8.270 nan 0.000 0.442 52 K N -0.812 119.467 120.400 -0.201 0.000 2.589 52 K HA -0.141 4.178 4.320 -0.001 0.000 0.195 52 K C 0.205 176.445 176.600 -0.598 0.000 1.040 52 K CA 0.858 56.898 56.287 -0.412 0.000 0.950 52 K CB 0.077 32.239 32.500 -0.563 0.000 0.781 52 K HN 0.217 nan 8.250 nan 0.000 0.486 53 F N -1.397 118.540 119.950 -0.022 0.000 2.683 53 F HA 0.223 4.749 4.527 -0.001 0.000 0.306 53 F C 1.390 177.186 175.800 -0.007 0.000 1.102 53 F CA -0.047 57.948 58.000 -0.008 0.000 1.244 53 F CB 1.476 40.475 39.000 -0.001 0.000 1.029 53 F HN 0.080 nan 8.300 nan 0.000 0.545 54 G N -0.008 108.843 108.800 0.086 0.000 2.284 54 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.230 54 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.230 54 G C 0.281 175.210 174.900 0.048 0.000 1.021 54 G CA -0.047 45.085 45.100 0.054 0.000 0.619 54 G HN 0.032 nan 8.290 nan 0.000 0.510 55 V N 3.751 123.715 119.914 0.082 0.000 2.500 55 V HA 0.285 4.405 4.120 -0.001 0.000 0.267 55 V C 1.038 177.138 176.094 0.009 0.000 0.977 55 V CA 1.616 63.953 62.300 0.062 0.000 1.151 55 V CB -0.546 31.327 31.823 0.085 0.000 1.013 55 V HN 0.812 nan 8.190 nan 0.000 0.467 56 K N 4.457 124.858 120.400 0.001 0.000 2.258 56 K HA 0.894 5.213 4.320 -0.001 0.000 0.236 56 K C -0.056 176.536 176.600 -0.012 0.000 1.008 56 K CA -0.757 55.514 56.287 -0.026 0.000 0.869 56 K CB 1.728 34.210 32.500 -0.030 0.000 1.171 56 K HN 0.383 nan 8.250 nan 0.000 0.447 57 A N -0.094 122.713 122.820 -0.022 0.000 2.425 57 A HA 0.451 4.771 4.320 -0.001 0.000 0.242 57 A C 1.201 178.785 177.584 -0.000 0.000 1.077 57 A CA 0.609 52.642 52.037 -0.006 0.000 0.781 57 A CB -0.915 18.077 19.000 -0.014 0.000 1.020 57 A HN 1.302 nan 8.150 nan 0.000 0.494 58 G N 0.289 109.093 108.800 0.007 0.000 2.320 58 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.242 58 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.242 58 G C 0.542 175.442 174.900 -0.001 0.000 1.033 58 G CA 0.432 45.535 45.100 0.004 0.000 0.620 58 G HN 1.993 nan 8.290 nan 0.000 0.517 59 I N 0.430 121.000 120.570 0.001 0.000 2.779 59 I HA 0.606 4.775 4.170 -0.001 0.000 0.285 59 I C -2.255 173.856 176.117 -0.010 0.000 1.134 59 I CA -2.058 59.242 61.300 0.001 0.000 1.398 59 I CB 0.887 38.893 38.000 0.010 0.000 1.404 59 I HN -0.054 nan 8.210 nan 0.000 0.587 60 P HA 0.218 nan 4.420 nan 0.000 0.271 60 P C 0.695 177.965 177.300 -0.048 0.000 1.220 60 P CA -0.006 63.076 63.100 -0.030 0.000 0.768 60 P CB 0.767 32.465 31.700 -0.003 0.000 0.848 61 I N 2.898 123.403 120.570 -0.109 0.000 2.113 61 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 61 I C 2.100 178.132 176.117 -0.142 0.000 1.064 61 I CA 1.726 62.929 61.300 -0.163 0.000 1.320 61 I CB -0.547 37.260 38.000 -0.321 0.000 1.028 61 I HN 0.180 nan 8.210 nan 0.000 0.406 62 V N 0.810 120.669 119.914 -0.092 0.000 2.439 62 V HA -0.280 3.840 4.120 -0.001 0.000 0.253 62 V C 2.485 178.558 176.094 -0.035 0.000 1.074 62 V CA 1.807 64.080 62.300 -0.045 0.000 1.076 62 V CB -0.743 31.107 31.823 0.045 0.000 0.664 62 V HN 0.445 nan 8.190 nan 0.000 0.461 63 E N 0.459 120.648 120.200 -0.018 0.000 2.028 63 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 63 E C 2.449 179.057 176.600 0.013 0.000 0.988 63 E CA 1.495 57.896 56.400 0.002 0.000 0.799 63 E CB -0.769 28.937 29.700 0.010 0.000 0.755 63 E HN 0.567 nan 8.360 nan 0.000 0.447 64 A N 2.364 125.199 122.820 0.025 0.000 1.873 64 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 64 A C 1.998 179.634 177.584 0.087 0.000 1.193 64 A CA 1.932 54.028 52.037 0.099 0.000 0.629 64 A CB -0.625 18.503 19.000 0.212 0.000 0.826 64 A HN 0.157 nan 8.150 nan 0.000 0.447 65 K N -0.614 119.750 120.400 -0.061 0.000 2.585 65 K HA -0.089 4.231 4.320 -0.001 0.000 0.194 65 K C 1.688 178.270 176.600 -0.029 0.000 1.037 65 K CA 1.084 57.310 56.287 -0.102 0.000 0.964 65 K CB -0.044 32.288 32.500 -0.279 0.000 0.787 65 K HN 0.547 nan 8.250 nan 0.000 0.488 66 K N 0.967 121.364 120.400 -0.004 0.000 2.287 66 K HA 0.050 4.370 4.320 -0.001 0.000 0.199 66 K C 1.786 178.392 176.600 0.011 0.000 1.061 66 K CA 0.263 56.551 56.287 0.001 0.000 0.976 66 K CB 0.401 32.904 32.500 0.004 0.000 0.898 66 K HN 0.116 nan 8.250 nan 0.000 0.492 67 I N -1.403 119.184 120.570 0.028 0.000 3.228 67 I HA 0.161 4.331 4.170 -0.001 0.000 0.279 67 I C 0.818 176.930 176.117 -0.008 0.000 1.221 67 I CA 0.229 61.551 61.300 0.036 0.000 1.458 67 I CB 0.510 38.555 38.000 0.076 0.000 1.105 67 I HN -0.085 nan 8.210 nan 0.000 0.445 68 L N 3.066 124.291 121.223 0.002 0.000 2.472 68 L HA 0.361 4.701 4.340 -0.001 0.000 0.256 68 L C -2.037 174.878 176.870 0.076 0.000 1.560 68 L CA -0.930 53.867 54.840 -0.073 0.000 0.805 68 L CB 1.524 43.548 42.059 -0.058 0.000 1.017 68 L HN -0.139 nan 8.230 nan 0.000 0.519 69 P HA -0.102 nan 4.420 nan 0.000 0.229 69 P C 0.224 177.598 177.300 0.123 0.000 1.160 69 P CA 0.768 63.920 63.100 0.086 0.000 0.777 69 P CB 0.018 31.725 31.700 0.013 0.000 0.814 70 N N 0.092 118.810 118.700 0.030 0.000 3.234 70 N HA 0.407 5.147 4.740 -0.001 0.000 0.272 70 N C -0.845 174.652 175.510 -0.021 0.000 1.254 70 N CA -0.344 52.709 53.050 0.006 0.000 1.087 70 N CB 0.002 38.456 38.487 -0.056 0.000 1.356 70 N HN -0.012 nan 8.380 nan 0.000 0.511 71 A N 1.092 123.929 122.820 0.030 0.000 2.594 71 A HA 0.442 4.761 4.320 -0.001 0.000 0.291 71 A C -0.877 176.620 177.584 -0.146 0.000 1.105 71 A CA -0.525 51.422 52.037 -0.151 0.000 0.694 71 A CB 1.438 20.197 19.000 -0.402 0.000 1.291 71 A HN 0.162 nan 8.150 nan 0.000 0.410 72 V N 2.044 121.849 119.914 -0.181 0.000 2.299 72 V HA 0.160 4.280 4.120 -0.001 0.000 0.255 72 V C -1.116 174.907 176.094 -0.119 0.000 1.100 72 V CA 0.134 62.393 62.300 -0.068 0.000 0.938 72 V CB -1.239 30.572 31.823 -0.019 0.000 1.139 72 V HN 0.604 nan 8.190 nan 0.000 0.490 73 Y N 5.207 125.560 120.300 0.089 0.000 2.539 73 Y HA 0.415 4.964 4.550 -0.001 0.000 0.352 73 Y C 0.427 176.438 175.900 0.185 0.000 1.004 73 Y CA -0.123 58.056 58.100 0.132 0.000 1.278 73 Y CB 0.301 38.851 38.460 0.150 0.000 1.136 73 Y HN 0.404 nan 8.280 nan 0.000 0.528 74 L N 6.508 127.890 121.223 0.266 0.000 2.330 74 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 74 L C -2.308 174.758 176.870 0.327 0.000 1.013 74 L CA -2.396 52.588 54.840 0.240 0.000 0.816 74 L CB 2.178 44.326 42.059 0.149 0.000 1.287 74 L HN 0.337 nan 8.230 nan 0.000 0.435 75 P HA 0.077 nan 4.420 nan 0.000 0.280 75 P C -0.632 176.774 177.300 0.177 0.000 1.244 75 P CA -0.571 62.703 63.100 0.291 0.000 0.784 75 P CB 1.163 32.909 31.700 0.076 0.000 0.913 76 M N 4.842 124.548 119.600 0.176 0.000 2.356 76 M HA 0.011 4.490 4.480 -0.001 0.000 0.348 76 M C 0.402 176.589 176.300 -0.188 0.000 1.595 76 M CA 0.575 55.925 55.300 0.084 0.000 1.095 76 M CB -0.066 32.587 32.600 0.089 0.000 1.963 76 M HN 0.209 nan 8.290 nan 0.000 0.459 77 R N 3.625 123.836 120.500 -0.483 0.000 4.306 77 R HA 0.061 4.400 4.340 -0.001 0.000 0.266 77 R C 0.824 176.349 176.300 -1.292 0.000 1.624 77 R CA -0.381 55.319 56.100 -0.667 0.000 1.487 77 R CB -0.088 29.949 30.300 -0.439 0.000 1.441 77 R HN 0.612 nan 8.270 nan 0.000 0.750 78 K N 1.181 120.971 120.400 -1.016 0.000 2.455 78 K HA -0.229 4.090 4.320 -0.001 0.000 0.200 78 K C 1.523 177.813 176.600 -0.517 0.000 1.045 78 K CA 1.419 57.224 56.287 -0.804 0.000 0.932 78 K CB 0.077 32.376 32.500 -0.334 0.000 0.754 78 K HN 0.188 nan 8.250 nan 0.000 0.486 79 E N -0.651 119.280 120.200 -0.448 0.000 2.042 79 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 79 E C 1.882 178.371 176.600 -0.185 0.000 0.974 79 E CA 0.978 57.243 56.400 -0.224 0.000 0.806 79 E CB -0.186 29.426 29.700 -0.148 0.000 0.769 79 E HN 0.100 nan 8.360 nan 0.000 0.451 80 V N 1.604 121.367 119.914 -0.251 0.000 2.407 80 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 80 V C 2.260 178.376 176.094 0.035 0.000 1.055 80 V CA 1.601 63.848 62.300 -0.088 0.000 1.049 80 V CB -0.751 31.041 31.823 -0.053 0.000 0.662 80 V HN 0.216 nan 8.190 nan 0.000 0.455 81 Y N 0.844 121.013 120.300 -0.218 0.000 2.128 81 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 81 Y C 2.627 178.535 175.900 0.014 0.000 1.154 81 Y CA 1.060 58.970 58.100 -0.317 0.000 1.149 81 Y CB -1.470 36.690 38.460 -0.499 0.000 0.976 81 Y HN 0.341 nan 8.280 nan 0.000 0.505 82 Q N 0.155 120.054 119.800 0.165 0.000 2.002 82 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 82 Q C 2.261 178.358 176.000 0.162 0.000 0.988 82 Q CA 2.165 58.072 55.803 0.174 0.000 0.843 82 Q CB -0.396 28.387 28.738 0.076 0.000 0.908 82 Q HN 0.594 nan 8.270 nan 0.000 0.420 83 Q N -0.175 119.682 119.800 0.096 0.000 2.112 83 Q HA -0.177 4.163 4.340 -0.001 0.000 0.206 83 Q C 2.214 178.274 176.000 0.101 0.000 0.987 83 Q CA 1.656 57.505 55.803 0.077 0.000 0.858 83 Q CB -0.225 28.538 28.738 0.041 0.000 0.905 83 Q HN 0.213 nan 8.270 nan 0.000 0.420 84 V N 0.409 120.407 119.914 0.139 0.000 2.343 84 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 84 V C 2.383 178.578 176.094 0.168 0.000 1.051 84 V CA 1.870 64.258 62.300 0.148 0.000 1.036 84 V CB -0.647 31.296 31.823 0.199 0.000 0.654 84 V HN 0.389 nan 8.190 nan 0.000 0.451 85 S N 0.164 116.058 115.700 0.323 0.000 2.351 85 S HA -0.244 4.226 4.470 -0.001 0.000 0.220 85 S C 2.260 176.953 174.600 0.155 0.000 1.035 85 S CA 2.258 60.624 58.200 0.278 0.000 1.031 85 S CB -0.471 62.958 63.200 0.380 0.000 0.928 85 S HN 0.660 nan 8.310 nan 0.000 0.433 86 S N 1.444 117.224 115.700 0.134 0.000 2.400 86 S HA -0.178 4.291 4.470 -0.001 0.000 0.234 86 S C 1.944 176.581 174.600 0.061 0.000 1.049 86 S CA 1.450 59.701 58.200 0.085 0.000 1.039 86 S CB -0.452 62.789 63.200 0.068 0.000 0.856 86 S HN 0.494 nan 8.310 nan 0.000 0.465 87 R N 0.464 120.995 120.500 0.052 0.000 2.056 87 R HA 0.134 4.473 4.340 -0.001 0.000 0.227 87 R C 2.412 178.717 176.300 0.008 0.000 1.149 87 R CA 1.316 57.431 56.100 0.025 0.000 0.937 87 R CB -0.507 29.801 30.300 0.013 0.000 0.835 87 R HN 0.347 nan 8.270 nan 0.000 0.430 88 I N 0.653 121.204 120.570 -0.031 0.000 2.151 88 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 88 I C 2.446 178.577 176.117 0.023 0.000 1.080 88 I CA 1.247 62.508 61.300 -0.065 0.000 1.339 88 I CB -0.197 37.640 38.000 -0.272 0.000 1.039 88 I HN 0.214 nan 8.210 nan 0.000 0.409 89 M N 0.695 120.341 119.600 0.078 0.000 2.144 89 M HA -0.241 4.238 4.480 -0.001 0.000 0.260 89 M C 1.919 178.248 176.300 0.049 0.000 1.067 89 M CA 1.770 57.115 55.300 0.075 0.000 1.095 89 M CB -0.909 31.740 32.600 0.082 0.000 1.365 89 M HN 0.192 nan 8.290 nan 0.000 0.406 90 N N -0.212 118.516 118.700 0.048 0.000 2.106 90 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 90 N C 1.752 177.302 175.510 0.067 0.000 1.029 90 N CA 1.448 54.529 53.050 0.051 0.000 0.848 90 N CB -0.246 38.267 38.487 0.043 0.000 1.007 90 N HN 0.362 nan 8.380 nan 0.000 0.423 91 L N 1.480 122.739 121.223 0.060 0.000 1.997 91 L HA -0.240 4.100 4.340 -0.001 0.000 0.216 91 L C 2.419 179.379 176.870 0.150 0.000 1.074 91 L CA 1.291 56.188 54.840 0.095 0.000 0.763 91 L CB -0.746 41.340 42.059 0.045 0.000 0.890 91 L HN 0.178 nan 8.230 nan 0.000 0.434 92 L N -0.822 120.421 121.223 0.034 0.000 2.042 92 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 92 L C 2.628 179.586 176.870 0.147 0.000 1.076 92 L CA 1.263 56.089 54.840 -0.023 0.000 0.749 92 L CB -0.856 41.150 42.059 -0.088 0.000 0.893 92 L HN 0.308 nan 8.230 nan 0.000 0.432 93 R N 0.539 121.104 120.500 0.110 0.000 2.371 93 R HA -0.158 4.182 4.340 -0.001 0.000 0.226 93 R C 1.155 177.536 176.300 0.136 0.000 1.132 93 R CA 0.838 57.001 56.100 0.105 0.000 1.027 93 R CB 0.069 30.413 30.300 0.072 0.000 0.848 93 R HN 0.329 nan 8.270 nan 0.000 0.479 94 E N -0.855 119.479 120.200 0.223 0.000 2.451 94 E HA -0.006 4.343 4.350 -0.001 0.000 0.194 94 E C -0.253 176.409 176.600 0.104 0.000 1.027 94 E CA 0.114 56.604 56.400 0.151 0.000 0.914 94 E CB 0.476 30.235 29.700 0.099 0.000 1.054 94 E HN 0.378 nan 8.360 nan 0.000 0.461 95 Y N -1.039 119.271 120.300 0.017 0.000 2.471 95 Y HA 0.307 4.856 4.550 -0.001 0.000 0.249 95 Y C 0.468 176.383 175.900 0.025 0.000 1.116 95 Y CA -0.334 57.778 58.100 0.020 0.000 1.240 95 Y CB 1.223 39.694 38.460 0.019 0.000 1.251 95 Y HN -0.207 nan 8.280 nan 0.000 0.527 96 S N 0.301 116.102 115.700 0.168 0.000 2.596 96 S HA 0.125 4.594 4.470 -0.001 0.000 0.305 96 S C 0.146 174.797 174.600 0.085 0.000 1.086 96 S CA -0.579 57.686 58.200 0.108 0.000 0.909 96 S CB 0.564 63.832 63.200 0.114 0.000 1.106 96 S HN 0.308 nan 8.310 nan 0.000 0.450 97 E N 2.713 122.949 120.200 0.061 0.000 2.427 97 E HA 0.054 4.403 4.350 -0.001 0.000 0.196 97 E C -0.043 176.586 176.600 0.049 0.000 1.028 97 E CA 0.484 56.914 56.400 0.050 0.000 0.864 97 E CB -0.127 29.595 29.700 0.036 0.000 0.813 97 E HN 0.256 nan 8.360 nan 0.000 0.514 98 K N 1.430 121.863 120.400 0.055 0.000 2.765 98 K HA 0.387 4.707 4.320 -0.001 0.000 0.246 98 K C -0.233 176.408 176.600 0.069 0.000 1.254 98 K CA -0.308 56.011 56.287 0.054 0.000 1.219 98 K CB -0.039 32.490 32.500 0.048 0.000 1.747 98 K HN 0.255 nan 8.250 nan 0.000 0.372 99 I N -0.398 120.214 120.570 0.070 0.000 2.793 99 I HA 0.341 4.511 4.170 -0.001 0.000 0.313 99 I C -0.825 175.345 176.117 0.089 0.000 0.998 99 I CA -0.733 60.617 61.300 0.083 0.000 1.140 99 I CB 1.558 39.599 38.000 0.068 0.000 1.327 99 I HN 0.354 nan 8.210 nan 0.000 0.491 100 E N 5.535 125.808 120.200 0.122 0.000 2.432 100 E HA 0.280 4.630 4.350 -0.001 0.000 0.272 100 E C -1.690 175.000 176.600 0.151 0.000 0.937 100 E CA -0.686 55.797 56.400 0.138 0.000 0.812 100 E CB 1.094 30.894 29.700 0.168 0.000 1.377 100 E HN 0.459 nan 8.360 nan 0.000 0.399 101 I N 4.357 124.980 120.570 0.087 0.000 2.421 101 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 101 I C 1.153 177.318 176.117 0.079 0.000 1.089 101 I CA 0.415 61.745 61.300 0.049 0.000 1.354 101 I CB 1.063 39.082 38.000 0.032 0.000 1.413 101 I HN 0.742 nan 8.210 nan 0.000 0.513 102 A N 4.573 127.440 122.820 0.078 0.000 1.874 102 A HA 0.130 4.450 4.320 -0.001 0.000 0.214 102 A C 1.286 178.906 177.584 0.059 0.000 1.189 102 A CA 1.502 53.612 52.037 0.121 0.000 0.615 102 A CB -0.164 18.946 19.000 0.183 0.000 0.830 102 A HN 0.703 nan 8.150 nan 0.000 0.443 103 S N -2.641 113.059 115.700 -0.001 0.000 3.341 103 S HA 0.419 4.889 4.470 -0.001 0.000 0.326 103 S C 0.575 175.181 174.600 0.009 0.000 1.178 103 S CA 0.213 58.423 58.200 0.017 0.000 1.002 103 S CB -0.118 63.094 63.200 0.021 0.000 1.385 103 S HN 0.489 nan 8.310 nan 0.000 0.710 104 I N 2.070 122.689 120.570 0.082 0.000 3.001 104 I HA 0.141 4.311 4.170 -0.001 0.000 0.268 104 I C 0.567 176.725 176.117 0.069 0.000 1.267 104 I CA 1.511 62.930 61.300 0.199 0.000 1.472 104 I CB -0.326 37.922 38.000 0.414 0.000 1.089 104 I HN 0.729 nan 8.210 nan 0.000 0.468 105 D N -1.278 118.973 120.400 -0.248 0.000 2.636 105 D HA 0.189 4.828 4.640 -0.001 0.000 0.270 105 D C -0.187 175.375 176.300 -1.230 0.000 1.430 105 D CA -0.086 53.353 54.000 -0.936 0.000 0.796 105 D CB 0.129 40.572 40.800 -0.595 0.000 1.117 105 D HN 0.259 nan 8.370 nan 0.000 0.480 106 E N -0.291 119.457 120.200 -0.754 0.000 2.392 106 E HA 0.765 5.114 4.350 -0.001 0.000 0.279 106 E C -1.678 174.658 176.600 -0.440 0.000 0.964 106 E CA -0.880 55.105 56.400 -0.692 0.000 0.777 106 E CB 2.535 31.965 29.700 -0.450 0.000 1.249 106 E HN 0.257 nan 8.360 nan 0.000 0.449 107 A N 1.453 123.971 122.820 -0.502 0.000 2.594 107 A HA 0.618 4.937 4.320 -0.001 0.000 0.296 107 A C -2.102 175.349 177.584 -0.221 0.000 1.061 107 A CA -0.613 51.288 52.037 -0.226 0.000 0.689 107 A CB 0.702 19.606 19.000 -0.159 0.000 1.280 107 A HN 0.493 nan 8.150 nan 0.000 0.406 108 Y N 0.546 120.895 120.300 0.081 0.000 2.360 108 Y HA 0.678 5.228 4.550 -0.001 0.000 0.337 108 Y C 0.023 175.965 175.900 0.071 0.000 1.039 108 Y CA -0.374 57.810 58.100 0.139 0.000 1.109 108 Y CB 1.910 40.455 38.460 0.142 0.000 1.201 108 Y HN 0.583 nan 8.280 nan 0.000 0.458 109 L N 3.382 124.740 121.223 0.224 0.000 2.362 109 L HA 0.351 4.691 4.340 -0.001 0.000 0.275 109 L C -0.829 176.130 176.870 0.148 0.000 0.998 109 L CA -0.691 54.235 54.840 0.143 0.000 0.820 109 L CB 1.693 43.800 42.059 0.079 0.000 1.270 109 L HN 0.606 nan 8.230 nan 0.000 0.415 110 D N 4.462 124.934 120.400 0.120 0.000 2.485 110 D HA 0.212 4.852 4.640 -0.001 0.000 0.229 110 D C 0.781 177.139 176.300 0.097 0.000 1.101 110 D CA -0.329 53.733 54.000 0.104 0.000 0.906 110 D CB 1.083 41.930 40.800 0.079 0.000 1.019 110 D HN 0.571 nan 8.370 nan 0.000 0.516 111 I N 0.137 120.772 120.570 0.108 0.000 3.793 111 I HA -0.001 4.169 4.170 -0.001 0.000 0.315 111 I C 1.574 177.744 176.117 0.089 0.000 1.275 111 I CA -0.377 60.986 61.300 0.105 0.000 1.214 111 I CB 0.060 38.131 38.000 0.119 0.000 1.018 111 I HN -0.003 nan 8.210 nan 0.000 0.439 112 S N 2.062 117.813 115.700 0.085 0.000 2.426 112 S HA -0.301 4.169 4.470 -0.001 0.000 0.259 112 S C 0.996 175.624 174.600 0.046 0.000 1.096 112 S CA 2.502 60.741 58.200 0.065 0.000 1.219 112 S CB -0.659 62.574 63.200 0.055 0.000 1.124 112 S HN 0.586 nan 8.310 nan 0.000 0.436 113 D N 0.430 120.855 120.400 0.042 0.000 2.663 113 D HA 0.271 4.911 4.640 -0.001 0.000 0.243 113 D C 0.798 177.119 176.300 0.034 0.000 1.218 113 D CA 0.349 54.368 54.000 0.031 0.000 0.846 113 D CB 0.242 41.058 40.800 0.026 0.000 1.014 113 D HN 0.178 nan 8.370 nan 0.000 0.476 114 K N -0.764 119.662 120.400 0.044 0.000 2.603 114 K HA 0.216 4.535 4.320 -0.001 0.000 0.202 114 K C -1.049 175.582 176.600 0.051 0.000 1.279 114 K CA 0.073 56.387 56.287 0.045 0.000 1.056 114 K CB 0.853 33.388 32.500 0.059 0.000 1.062 114 K HN -0.092 nan 8.250 nan 0.000 0.606 115 V N 0.303 120.246 119.914 0.050 0.000 3.188 115 V HA 0.442 4.562 4.120 -0.001 0.000 0.305 115 V C 0.115 176.225 176.094 0.026 0.000 1.232 115 V CA -0.871 61.460 62.300 0.052 0.000 1.043 115 V CB 2.022 33.894 31.823 0.082 0.000 1.068 115 V HN 0.087 nan 8.190 nan 0.000 0.439 116 R N 1.567 122.077 120.500 0.017 0.000 2.084 116 R HA 0.239 4.579 4.340 -0.001 0.000 0.209 116 R C 0.123 176.396 176.300 -0.045 0.000 1.173 116 R CA 1.384 57.478 56.100 -0.010 0.000 1.053 116 R CB 0.168 30.466 30.300 -0.004 0.000 0.948 116 R HN 0.899 nan 8.270 nan 0.000 0.460 117 D N -1.677 118.704 120.400 -0.031 0.000 2.581 117 D HA 0.049 4.688 4.640 -0.001 0.000 0.232 117 D C 0.314 176.633 176.300 0.031 0.000 1.143 117 D CA -0.691 53.256 54.000 -0.089 0.000 0.881 117 D CB 0.393 41.151 40.800 -0.069 0.000 1.500 117 D HN -0.061 nan 8.370 nan 0.000 0.458 118 Y N 0.829 121.163 120.300 0.056 0.000 2.096 118 Y HA -0.269 4.280 4.550 -0.001 0.000 0.276 118 Y C 2.710 178.675 175.900 0.108 0.000 1.209 118 Y CA 1.985 60.134 58.100 0.081 0.000 1.137 118 Y CB -0.793 37.713 38.460 0.075 0.000 0.956 118 Y HN 0.521 nan 8.280 nan 0.000 0.506 119 R N 0.565 121.205 120.500 0.232 0.000 2.117 119 R HA -0.216 4.124 4.340 -0.001 0.000 0.243 119 R C 1.996 178.394 176.300 0.163 0.000 1.143 119 R CA 1.968 58.154 56.100 0.143 0.000 0.968 119 R CB -0.174 30.157 30.300 0.051 0.000 0.863 119 R HN 0.518 nan 8.270 nan 0.000 0.444 120 E N -0.483 119.801 120.200 0.139 0.000 2.072 120 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 120 E C 1.891 178.589 176.600 0.163 0.000 0.982 120 E CA 0.957 57.432 56.400 0.124 0.000 0.803 120 E CB -0.063 29.689 29.700 0.087 0.000 0.755 120 E HN 0.440 nan 8.360 nan 0.000 0.453 121 A N 0.611 123.550 122.820 0.198 0.000 2.070 121 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 121 A C 1.892 179.589 177.584 0.188 0.000 1.159 121 A CA 0.963 53.118 52.037 0.198 0.000 0.656 121 A CB -0.603 18.553 19.000 0.261 0.000 0.800 121 A HN 0.384 nan 8.150 nan 0.000 0.453 122 Y N 0.495 120.847 120.300 0.087 0.000 2.263 122 Y HA -0.128 4.422 4.550 -0.001 0.000 0.292 122 Y C 2.370 178.298 175.900 0.047 0.000 1.130 122 Y CA 1.499 59.632 58.100 0.054 0.000 1.179 122 Y CB -0.044 38.445 38.460 0.048 0.000 0.998 122 Y HN 0.442 nan 8.280 nan 0.000 0.532 123 N N 0.338 119.214 118.700 0.294 0.000 2.309 123 N HA -0.160 4.580 4.740 -0.001 0.000 0.182 123 N C 1.571 177.158 175.510 0.128 0.000 1.018 123 N CA 0.926 54.097 53.050 0.202 0.000 0.876 123 N CB -0.110 38.467 38.487 0.150 0.000 0.972 123 N HN 0.390 nan 8.380 nan 0.000 0.434 124 L N 0.566 121.858 121.223 0.116 0.000 2.313 124 L HA 0.137 4.476 4.340 -0.001 0.000 0.214 124 L C 2.242 179.129 176.870 0.027 0.000 1.119 124 L CA 0.852 55.756 54.840 0.107 0.000 0.809 124 L CB -0.647 41.489 42.059 0.129 0.000 0.933 124 L HN 0.129 nan 8.230 nan 0.000 0.449 125 G N -1.043 107.736 108.800 -0.034 0.000 2.395 125 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.214 125 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.214 125 G C 1.573 176.400 174.900 -0.122 0.000 1.177 125 G CA 0.521 45.543 45.100 -0.131 0.000 0.794 125 G HN 0.307 nan 8.290 nan 0.000 0.532 126 L N 0.255 121.423 121.223 -0.092 0.000 2.093 126 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 126 L C 2.699 179.566 176.870 -0.004 0.000 1.085 126 L CA 1.393 56.209 54.840 -0.040 0.000 0.755 126 L CB -0.266 41.813 42.059 0.033 0.000 0.904 126 L HN 0.312 nan 8.230 nan 0.000 0.435 127 E N 0.386 120.605 120.200 0.032 0.000 2.160 127 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 127 E C 2.248 178.877 176.600 0.048 0.000 0.991 127 E CA 1.151 57.592 56.400 0.068 0.000 0.810 127 E CB 0.069 29.846 29.700 0.127 0.000 0.742 127 E HN 0.492 nan 8.360 nan 0.000 0.466 128 I N 0.631 121.182 120.570 -0.033 0.000 2.206 128 I HA -0.242 3.928 4.170 -0.001 0.000 0.239 128 I C 2.346 178.397 176.117 -0.110 0.000 1.078 128 I CA 0.995 62.203 61.300 -0.153 0.000 1.367 128 I CB -0.286 37.538 38.000 -0.293 0.000 1.078 128 I HN 0.066 nan 8.210 nan 0.000 0.413 129 K N 0.880 121.221 120.400 -0.098 0.000 2.107 129 K HA -0.250 4.070 4.320 -0.001 0.000 0.211 129 K C 1.774 178.342 176.600 -0.054 0.000 1.049 129 K CA 1.906 58.146 56.287 -0.080 0.000 0.927 129 K CB -0.442 32.013 32.500 -0.074 0.000 0.714 129 K HN 0.349 nan 8.250 nan 0.000 0.452 130 N N 1.281 119.962 118.700 -0.031 0.000 2.062 130 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 130 N C 1.608 177.114 175.510 -0.007 0.000 1.042 130 N CA 1.186 54.229 53.050 -0.011 0.000 0.845 130 N CB -0.466 38.027 38.487 0.009 0.000 1.024 130 N HN 0.050 nan 8.380 nan 0.000 0.424 131 K N 1.152 121.558 120.400 0.010 0.000 2.242 131 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 131 K C 1.603 178.199 176.600 -0.006 0.000 1.045 131 K CA 1.095 57.400 56.287 0.029 0.000 0.930 131 K CB -0.303 32.249 32.500 0.087 0.000 0.726 131 K HN 0.313 nan 8.250 nan 0.000 0.462 132 I N -0.894 119.651 120.570 -0.042 0.000 2.556 132 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 132 I C 1.781 177.859 176.117 -0.065 0.000 1.105 132 I CA 0.165 61.424 61.300 -0.069 0.000 1.436 132 I CB -0.228 37.710 38.000 -0.103 0.000 1.139 132 I HN 0.077 nan 8.210 nan 0.000 0.438 133 L N 1.862 123.052 121.223 -0.055 0.000 2.349 133 L HA -0.198 4.142 4.340 -0.001 0.000 0.220 133 L C 2.086 178.937 176.870 -0.031 0.000 1.130 133 L CA 1.942 56.755 54.840 -0.046 0.000 0.791 133 L CB -0.746 41.292 42.059 -0.035 0.000 0.918 133 L HN 0.459 nan 8.230 nan 0.000 0.444 134 E N -2.922 117.264 120.200 -0.023 0.000 2.447 134 E HA 0.012 4.361 4.350 -0.001 0.000 0.204 134 E C 1.437 178.029 176.600 -0.014 0.000 0.977 134 E CA -0.184 56.208 56.400 -0.013 0.000 0.950 134 E CB -0.067 29.631 29.700 -0.003 0.000 0.975 134 E HN 0.244 nan 8.360 nan 0.000 0.496 135 K N 0.475 120.863 120.400 -0.020 0.000 2.352 135 K HA 0.116 4.436 4.320 -0.001 0.000 0.194 135 K C 0.517 177.099 176.600 -0.030 0.000 1.038 135 K CA 0.502 56.778 56.287 -0.018 0.000 1.023 135 K CB 0.796 33.289 32.500 -0.013 0.000 0.840 135 K HN 0.168 nan 8.250 nan 0.000 0.519 136 E N 0.040 120.212 120.200 -0.047 0.000 2.858 136 E HA 0.076 4.426 4.350 -0.001 0.000 0.195 136 E C -0.569 175.995 176.600 -0.059 0.000 0.952 136 E CA -0.105 56.261 56.400 -0.057 0.000 1.294 136 E CB 0.603 30.248 29.700 -0.091 0.000 1.048 136 E HN -0.015 nan 8.360 nan 0.000 0.485 137 K N 1.005 121.376 120.400 -0.048 0.000 2.914 137 K HA -0.181 4.139 4.320 -0.001 0.000 0.253 137 K C -0.051 176.513 176.600 -0.060 0.000 0.986 137 K CA 0.658 56.920 56.287 -0.042 0.000 0.730 137 K CB -0.748 31.735 32.500 -0.028 0.000 1.228 137 K HN 0.170 nan 8.250 nan 0.000 0.483 138 I N 1.836 122.353 120.570 -0.089 0.000 2.328 138 I HA 0.069 4.239 4.170 -0.001 0.000 0.287 138 I C 1.066 177.111 176.117 -0.119 0.000 1.012 138 I CA -0.297 60.928 61.300 -0.125 0.000 1.195 138 I CB 0.924 38.804 38.000 -0.200 0.000 1.350 138 I HN 0.157 nan 8.210 nan 0.000 0.464 139 T N 4.775 119.274 114.554 -0.092 0.000 2.882 139 T HA 0.695 5.044 4.350 -0.001 0.000 0.287 139 T C 0.296 174.968 174.700 -0.046 0.000 1.014 139 T CA -0.494 61.569 62.100 -0.062 0.000 1.049 139 T CB 1.857 70.704 68.868 -0.035 0.000 1.001 139 T HN 0.419 nan 8.240 nan 0.000 0.525 140 V N -1.644 118.251 119.914 -0.031 0.000 3.087 140 V HA 0.937 5.057 4.120 -0.001 0.000 0.311 140 V C -0.691 175.381 176.094 -0.038 0.000 1.333 140 V CA -1.099 61.197 62.300 -0.007 0.000 1.054 140 V CB 1.570 33.396 31.823 0.005 0.000 1.123 140 V HN 1.054 nan 8.190 nan 0.000 0.473 141 T N 0.628 115.140 114.554 -0.071 0.000 3.335 141 T HA 0.568 4.918 4.350 -0.001 0.000 0.321 141 T C -0.860 173.771 174.700 -0.115 0.000 0.960 141 T CA -0.274 61.783 62.100 -0.072 0.000 1.034 141 T CB 1.186 70.038 68.868 -0.026 0.000 1.040 141 T HN 0.762 nan 8.240 nan 0.000 0.454 142 V N 2.350 122.194 119.914 -0.116 0.000 2.539 142 V HA 0.856 4.975 4.120 -0.001 0.000 0.292 142 V C 0.850 176.918 176.094 -0.043 0.000 1.045 142 V CA -0.539 61.691 62.300 -0.117 0.000 0.945 142 V CB 1.705 33.442 31.823 -0.143 0.000 0.993 142 V HN 0.986 nan 8.190 nan 0.000 0.464 143 G N 3.753 112.583 108.800 0.051 0.000 2.448 143 G HA2 0.806 4.766 3.960 -0.001 0.000 0.324 143 G HA3 0.806 4.766 3.960 -0.001 0.000 0.324 143 G C -1.178 173.769 174.900 0.078 0.000 1.203 143 G CA -0.561 44.596 45.100 0.095 0.000 0.954 143 G HN 0.593 nan 8.290 nan 0.000 0.480 144 I N 0.609 121.188 120.570 0.014 0.000 2.686 144 I HA 0.687 4.856 4.170 -0.001 0.000 0.295 144 I C -0.051 176.012 176.117 -0.089 0.000 1.114 144 I CA -0.655 60.635 61.300 -0.017 0.000 1.038 144 I CB 2.397 40.357 38.000 -0.067 0.000 1.238 144 I HN 0.674 nan 8.210 nan 0.000 0.420 145 S N 2.900 118.575 115.700 -0.043 0.000 2.682 145 S HA 0.217 4.687 4.470 -0.001 0.000 0.280 145 S C -0.012 174.676 174.600 0.146 0.000 1.207 145 S CA -0.377 57.799 58.200 -0.041 0.000 0.987 145 S CB 0.960 64.204 63.200 0.072 0.000 1.263 145 S HN 0.761 nan 8.310 nan 0.000 0.494 146 K N 0.349 120.877 120.400 0.214 0.000 2.116 146 K HA 0.093 4.412 4.320 -0.001 0.000 0.203 146 K C 0.200 176.906 176.600 0.177 0.000 1.052 146 K CA 1.067 57.494 56.287 0.234 0.000 0.952 146 K CB -0.575 32.064 32.500 0.231 0.000 0.729 146 K HN 0.544 nan 8.250 nan 0.000 0.446 147 N N 0.012 118.821 118.700 0.180 0.000 2.405 147 N HA 0.184 4.923 4.740 -0.001 0.000 0.285 147 N C -0.267 175.292 175.510 0.082 0.000 1.262 147 N CA -1.059 52.049 53.050 0.098 0.000 0.773 147 N CB 1.363 39.890 38.487 0.067 0.000 1.490 147 N HN -0.210 nan 8.380 nan 0.000 0.486 148 K N -0.360 120.033 120.400 -0.012 0.000 2.218 148 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 148 K C 1.298 177.894 176.600 -0.008 0.000 1.046 148 K CA 1.700 57.945 56.287 -0.071 0.000 0.933 148 K CB -0.521 31.639 32.500 -0.567 0.000 0.728 148 K HN 0.446 nan 8.250 nan 0.000 0.454 149 V N 0.005 119.900 119.914 -0.032 0.000 2.270 149 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 149 V C 2.048 178.085 176.094 -0.094 0.000 1.043 149 V CA 1.616 63.859 62.300 -0.095 0.000 1.014 149 V CB -0.877 30.819 31.823 -0.212 0.000 0.645 149 V HN 0.162 nan 8.190 nan 0.000 0.447 150 F N 0.879 120.828 119.950 -0.003 0.000 2.206 150 F HA 0.031 4.558 4.527 -0.001 0.000 0.298 150 F C 2.684 178.467 175.800 -0.028 0.000 1.090 150 F CA 0.819 58.806 58.000 -0.021 0.000 1.323 150 F CB -0.389 38.605 39.000 -0.010 0.000 1.028 150 F HN 0.115 nan 8.300 nan 0.000 0.492 151 A N 0.316 123.248 122.820 0.187 0.000 1.892 151 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 151 A C 2.168 179.773 177.584 0.035 0.000 1.188 151 A CA 2.155 54.271 52.037 0.133 0.000 0.631 151 A CB -0.768 18.350 19.000 0.197 0.000 0.822 151 A HN 0.347 nan 8.150 nan 0.000 0.447 152 K N -0.422 119.855 120.400 -0.204 0.000 2.057 152 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 152 K C 1.859 178.369 176.600 -0.150 0.000 1.050 152 K CA 1.439 57.350 56.287 -0.625 0.000 0.935 152 K CB -0.303 31.701 32.500 -0.828 0.000 0.715 152 K HN 0.520 nan 8.250 nan 0.000 0.439 153 I N 1.221 121.778 120.570 -0.021 0.000 2.286 153 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 153 I C 2.496 178.656 176.117 0.072 0.000 1.115 153 I CA 1.061 62.397 61.300 0.061 0.000 1.392 153 I CB -0.423 37.681 38.000 0.173 0.000 1.065 153 I HN 0.255 nan 8.210 nan 0.000 0.418 154 A N 1.070 123.936 122.820 0.076 0.000 1.851 154 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 154 A C 2.601 180.221 177.584 0.060 0.000 1.195 154 A CA 2.238 54.305 52.037 0.050 0.000 0.622 154 A CB -1.060 17.962 19.000 0.036 0.000 0.831 154 A HN 0.431 nan 8.150 nan 0.000 0.444 155 A N -0.024 122.861 122.820 0.108 0.000 1.917 155 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 155 A C 1.771 179.415 177.584 0.099 0.000 1.182 155 A CA 1.939 54.050 52.037 0.124 0.000 0.633 155 A CB -0.840 18.320 19.000 0.266 0.000 0.819 155 A HN 0.593 nan 8.150 nan 0.000 0.448 156 D N 0.037 120.496 120.400 0.097 0.000 2.172 156 D HA -0.218 4.422 4.640 -0.001 0.000 0.196 156 D C 2.007 178.343 176.300 0.061 0.000 0.999 156 D CA 2.096 56.143 54.000 0.078 0.000 0.856 156 D CB -0.303 40.532 40.800 0.058 0.000 0.934 156 D HN 0.754 nan 8.370 nan 0.000 0.453 157 M N -0.542 119.086 119.600 0.047 0.000 2.435 157 M HA 0.245 4.725 4.480 -0.001 0.000 0.265 157 M C 2.256 178.570 176.300 0.023 0.000 1.104 157 M CA 0.612 55.930 55.300 0.031 0.000 1.140 157 M CB 0.083 32.695 32.600 0.020 0.000 1.372 157 M HN -0.164 nan 8.290 nan 0.000 0.456 158 A N 2.216 125.050 122.820 0.024 0.000 2.014 158 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 158 A C 1.341 178.925 177.584 0.001 0.000 1.163 158 A CA 0.553 52.595 52.037 0.008 0.000 0.652 158 A CB -0.504 18.496 19.000 0.000 0.000 0.808 158 A HN 0.620 nan 8.150 nan 0.000 0.449 159 K N 1.186 121.601 120.400 0.024 0.000 2.319 159 K HA 0.292 4.611 4.320 -0.001 0.000 0.265 159 K C -2.602 173.979 176.600 -0.033 0.000 1.000 159 K CA -1.061 55.240 56.287 0.023 0.000 0.943 159 K CB 0.238 32.803 32.500 0.109 0.000 0.950 159 K HN 0.110 nan 8.250 nan 0.000 0.485 160 P HA 0.043 nan 4.420 nan 0.000 0.281 160 P C -0.844 176.394 177.300 -0.104 0.000 1.264 160 P CA -0.542 62.450 63.100 -0.179 0.000 0.824 160 P CB 0.470 31.816 31.700 -0.591 0.000 1.092 161 N N -0.578 118.092 118.700 -0.050 0.000 2.689 161 N HA -0.154 4.585 4.740 -0.001 0.000 0.263 161 N C -0.018 175.462 175.510 -0.049 0.000 0.987 161 N CA 1.249 54.274 53.050 -0.042 0.000 0.782 161 N CB -1.205 37.258 38.487 -0.040 0.000 0.903 161 N HN 0.745 nan 8.380 nan 0.000 0.547 162 G N -0.054 108.717 108.800 -0.049 0.000 3.175 162 G HA2 0.818 4.778 3.960 -0.001 0.000 0.255 162 G HA3 0.818 4.778 3.960 -0.001 0.000 0.255 162 G C -0.672 174.179 174.900 -0.081 0.000 1.352 162 G CA -0.491 44.578 45.100 -0.052 0.000 1.037 162 G HN 0.513 nan 8.290 nan 0.000 0.556 163 I N -0.192 120.321 120.570 -0.095 0.000 2.740 163 I HA 0.410 4.580 4.170 -0.001 0.000 0.281 163 I C -1.403 174.628 176.117 -0.143 0.000 1.427 163 I CA -0.563 60.630 61.300 -0.177 0.000 1.110 163 I CB 1.473 39.277 38.000 -0.327 0.000 1.416 163 I HN 0.559 nan 8.210 nan 0.000 0.429 164 K N 5.886 126.230 120.400 -0.093 0.000 2.340 164 K HA 0.864 5.183 4.320 -0.001 0.000 0.244 164 K C -1.927 174.647 176.600 -0.044 0.000 0.973 164 K CA -0.630 55.638 56.287 -0.031 0.000 0.828 164 K CB 2.504 34.997 32.500 -0.011 0.000 1.226 164 K HN 0.349 nan 8.250 nan 0.000 0.437 165 V N 3.835 123.738 119.914 -0.018 0.000 2.638 165 V HA 0.429 4.548 4.120 -0.001 0.000 0.306 165 V C -0.656 175.358 176.094 -0.134 0.000 1.052 165 V CA -0.711 61.532 62.300 -0.094 0.000 0.885 165 V CB 1.780 33.582 31.823 -0.035 0.000 0.999 165 V HN 0.678 nan 8.190 nan 0.000 0.424 166 I N 3.997 124.438 120.570 -0.215 0.000 2.697 166 I HA 0.256 4.426 4.170 -0.001 0.000 0.279 166 I C -0.425 175.539 176.117 -0.256 0.000 1.171 166 I CA -0.601 60.569 61.300 -0.216 0.000 1.135 166 I CB 0.904 38.761 38.000 -0.238 0.000 1.445 166 I HN 0.749 nan 8.210 nan 0.000 0.541 167 D N 1.511 121.789 120.400 -0.204 0.000 2.389 167 D HA 0.042 4.682 4.640 -0.001 0.000 0.247 167 D C 0.817 177.141 176.300 0.039 0.000 1.128 167 D CA -0.379 53.610 54.000 -0.017 0.000 0.884 167 D CB 0.858 41.763 40.800 0.175 0.000 1.194 167 D HN 0.343 nan 8.370 nan 0.000 0.441 168 D N 2.150 122.631 120.400 0.135 0.000 2.339 168 D HA -0.342 4.297 4.640 -0.001 0.000 0.189 168 D C 1.087 177.396 176.300 0.015 0.000 1.022 168 D CA 1.764 55.803 54.000 0.065 0.000 0.884 168 D CB -0.502 40.360 40.800 0.103 0.000 0.916 168 D HN 0.659 nan 8.370 nan 0.000 0.453 169 E N -0.245 119.978 120.200 0.038 0.000 2.492 169 E HA -0.144 4.205 4.350 -0.001 0.000 0.204 169 E C 1.474 178.061 176.600 -0.020 0.000 1.073 169 E CA 1.030 57.438 56.400 0.013 0.000 0.887 169 E CB -0.070 29.646 29.700 0.028 0.000 0.813 169 E HN 0.610 nan 8.360 nan 0.000 0.562 170 E N -1.143 119.024 120.200 -0.055 0.000 2.633 170 E HA 0.027 4.376 4.350 -0.001 0.000 0.222 170 E C 1.239 177.734 176.600 -0.175 0.000 0.899 170 E CA 0.072 56.415 56.400 -0.095 0.000 1.292 170 E CB 0.454 30.097 29.700 -0.095 0.000 1.257 170 E HN 0.041 nan 8.360 nan 0.000 0.626 171 V N 1.682 121.467 119.914 -0.215 0.000 2.324 171 V HA -0.287 3.833 4.120 -0.001 0.000 0.250 171 V C 2.046 177.977 176.094 -0.272 0.000 1.060 171 V CA 2.049 64.110 62.300 -0.398 0.000 1.042 171 V CB -0.328 31.331 31.823 -0.273 0.000 0.650 171 V HN 0.135 nan 8.190 nan 0.000 0.450 172 K N -0.012 120.320 120.400 -0.115 0.000 1.985 172 K HA -0.125 4.194 4.320 -0.001 0.000 0.210 172 K C 2.237 178.806 176.600 -0.053 0.000 1.047 172 K CA 1.388 57.646 56.287 -0.048 0.000 0.932 172 K CB -0.598 31.890 32.500 -0.020 0.000 0.716 172 K HN 0.245 nan 8.250 nan 0.000 0.439 173 R N 0.491 120.953 120.500 -0.063 0.000 2.153 173 R HA -0.190 4.149 4.340 -0.001 0.000 0.252 173 R C 2.004 178.272 176.300 -0.052 0.000 1.158 173 R CA 1.535 57.605 56.100 -0.051 0.000 0.975 173 R CB -0.311 29.957 30.300 -0.054 0.000 0.871 173 R HN 0.181 nan 8.270 nan 0.000 0.450 174 L N -0.059 121.110 121.223 -0.090 0.000 2.095 174 L HA -0.089 4.250 4.340 -0.001 0.000 0.204 174 L C 2.342 179.217 176.870 0.008 0.000 1.080 174 L CA 0.833 55.636 54.840 -0.063 0.000 0.759 174 L CB -0.252 41.723 42.059 -0.140 0.000 0.914 174 L HN 0.245 nan 8.230 nan 0.000 0.439 175 I N -0.365 120.223 120.570 0.030 0.000 2.502 175 I HA -0.340 3.830 4.170 -0.001 0.000 0.258 175 I C 2.555 178.694 176.117 0.037 0.000 1.172 175 I CA 1.257 62.612 61.300 0.091 0.000 1.430 175 I CB -0.257 37.804 38.000 0.101 0.000 1.086 175 I HN 0.306 nan 8.210 nan 0.000 0.440 176 R N 0.415 120.923 120.500 0.013 0.000 2.015 176 R HA 0.021 4.360 4.340 -0.001 0.000 0.212 176 R C 2.009 178.310 176.300 0.002 0.000 1.304 176 R CA 0.624 56.726 56.100 0.005 0.000 1.040 176 R CB -0.326 29.973 30.300 -0.002 0.000 0.915 176 R HN 0.112 nan 8.270 nan 0.000 0.465 177 E N 1.190 121.388 120.200 -0.004 0.000 2.409 177 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 177 E C -0.045 176.554 176.600 -0.001 0.000 1.024 177 E CA 0.174 56.571 56.400 -0.005 0.000 0.861 177 E CB 0.014 29.708 29.700 -0.010 0.000 0.788 177 E HN -0.022 nan 8.360 nan 0.000 0.521 178 L N 2.214 123.441 121.223 0.007 0.000 2.410 178 L HA 0.103 4.442 4.340 -0.001 0.000 0.273 178 L C -0.593 176.284 176.870 0.012 0.000 1.144 178 L CA -0.359 54.492 54.840 0.017 0.000 0.863 178 L CB 0.285 42.371 42.059 0.046 0.000 1.140 178 L HN -0.097 nan 8.230 nan 0.000 0.463 179 D N 3.839 124.244 120.400 0.008 0.000 2.406 179 D HA -0.053 4.586 4.640 -0.001 0.000 0.234 179 D C 1.233 177.532 176.300 -0.002 0.000 1.196 179 D CA 0.604 54.605 54.000 0.002 0.000 0.881 179 D CB 0.663 41.465 40.800 0.002 0.000 1.205 179 D HN 0.662 nan 8.370 nan 0.000 0.453 180 I N 0.677 121.242 120.570 -0.009 0.000 2.494 180 I HA -0.091 4.079 4.170 -0.001 0.000 0.250 180 I C 1.955 178.064 176.117 -0.013 0.000 1.112 180 I CA 0.576 61.866 61.300 -0.017 0.000 1.438 180 I CB 0.035 38.022 38.000 -0.022 0.000 1.111 180 I HN 0.461 nan 8.210 nan 0.000 0.431 181 A N -0.227 122.588 122.820 -0.008 0.000 2.125 181 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 181 A C 1.457 179.041 177.584 0.000 0.000 1.156 181 A CA 1.955 53.989 52.037 -0.004 0.000 0.671 181 A CB -0.789 18.208 19.000 -0.004 0.000 0.794 181 A HN 0.517 nan 8.150 nan 0.000 0.459 182 D N -0.813 119.589 120.400 0.002 0.000 2.324 182 D HA 0.201 4.840 4.640 -0.001 0.000 0.235 182 D C -0.393 175.911 176.300 0.008 0.000 1.095 182 D CA 0.130 54.135 54.000 0.008 0.000 0.871 182 D CB 0.250 41.059 40.800 0.014 0.000 0.906 182 D HN 0.165 nan 8.370 nan 0.000 0.522 183 V N 1.857 121.770 119.914 -0.001 0.000 2.364 183 V HA 0.230 4.350 4.120 -0.001 0.000 0.272 183 V C -2.078 174.035 176.094 0.032 0.000 1.036 183 V CA -2.060 60.233 62.300 -0.011 0.000 0.880 183 V CB 1.192 32.980 31.823 -0.058 0.000 0.991 183 V HN -0.054 nan 8.190 nan 0.000 0.460 184 P HA 0.142 nan 4.420 nan 0.000 0.250 184 P C 1.009 178.358 177.300 0.081 0.000 1.161 184 P CA 1.552 64.678 63.100 0.044 0.000 0.863 184 P CB 0.048 31.761 31.700 0.023 0.000 0.827 185 G N 3.624 112.440 108.800 0.027 0.000 2.617 185 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.197 185 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.197 185 G C 0.126 175.018 174.900 -0.013 0.000 1.017 185 G CA -0.577 44.498 45.100 -0.041 0.000 0.713 185 G HN 0.423 nan 8.290 nan 0.000 0.481 186 I N 4.104 124.703 120.570 0.048 0.000 2.268 186 I HA 0.351 4.520 4.170 -0.001 0.000 0.298 186 I C 1.809 177.928 176.117 0.005 0.000 1.185 186 I CA -0.080 61.238 61.300 0.029 0.000 1.548 186 I CB -0.767 37.255 38.000 0.037 0.000 1.492 186 I HN 0.246 nan 8.210 nan 0.000 0.711 187 G N 4.556 113.352 108.800 -0.008 0.000 2.608 187 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.291 187 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.291 187 G C 0.965 175.860 174.900 -0.009 0.000 1.306 187 G CA -0.048 45.046 45.100 -0.010 0.000 1.085 187 G HN 0.513 nan 8.290 nan 0.000 0.619 188 N N -0.695 117.999 118.700 -0.009 0.000 2.084 188 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 188 N C 2.273 177.777 175.510 -0.011 0.000 1.030 188 N CA 0.924 53.969 53.050 -0.009 0.000 0.849 188 N CB -0.117 38.365 38.487 -0.008 0.000 1.012 188 N HN 0.330 nan 8.380 nan 0.000 0.423 189 I N 0.975 121.537 120.570 -0.013 0.000 2.163 189 I HA -0.245 3.924 4.170 -0.001 0.000 0.243 189 I C 1.900 178.007 176.117 -0.017 0.000 1.085 189 I CA 1.514 62.805 61.300 -0.015 0.000 1.347 189 I CB -1.549 36.441 38.000 -0.016 0.000 1.044 189 I HN 0.200 nan 8.210 nan 0.000 0.408 190 T N 1.376 115.919 114.554 -0.018 0.000 2.684 190 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 190 T C 2.066 176.754 174.700 -0.019 0.000 1.036 190 T CA 1.676 63.764 62.100 -0.021 0.000 1.148 190 T CB -0.418 68.439 68.868 -0.018 0.000 0.863 190 T HN 0.465 nan 8.240 nan 0.000 0.436 191 A N 1.590 124.401 122.820 -0.015 0.000 1.859 191 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 191 A C 2.230 179.805 177.584 -0.015 0.000 1.198 191 A CA 2.256 54.285 52.037 -0.014 0.000 0.629 191 A CB -0.843 18.151 19.000 -0.010 0.000 0.830 191 A HN 0.458 nan 8.150 nan 0.000 0.446 192 E N 0.045 120.237 120.200 -0.014 0.000 2.058 192 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 192 E C 1.942 178.533 176.600 -0.016 0.000 0.997 192 E CA 1.785 58.177 56.400 -0.013 0.000 0.801 192 E CB -0.252 29.441 29.700 -0.012 0.000 0.746 192 E HN 0.598 nan 8.360 nan 0.000 0.450 193 K N -0.138 120.251 120.400 -0.018 0.000 1.990 193 K HA -0.231 4.089 4.320 -0.001 0.000 0.225 193 K C 2.287 178.873 176.600 -0.023 0.000 1.053 193 K CA 2.092 58.366 56.287 -0.022 0.000 0.982 193 K CB -0.694 31.790 32.500 -0.026 0.000 0.734 193 K HN 0.154 nan 8.250 nan 0.000 0.448 194 L N 0.994 122.201 121.223 -0.026 0.000 1.997 194 L HA -0.305 4.035 4.340 -0.001 0.000 0.216 194 L C 2.568 179.425 176.870 -0.021 0.000 1.074 194 L CA 1.522 56.346 54.840 -0.028 0.000 0.763 194 L CB -0.572 41.468 42.059 -0.030 0.000 0.890 194 L HN 0.193 nan 8.230 nan 0.000 0.434 195 K N 0.701 121.090 120.400 -0.018 0.000 2.000 195 K HA -0.238 4.082 4.320 -0.001 0.000 0.218 195 K C 1.879 178.471 176.600 -0.014 0.000 1.053 195 K CA 1.707 57.986 56.287 -0.014 0.000 0.946 195 K CB -0.169 32.323 32.500 -0.012 0.000 0.723 195 K HN -0.103 nan 8.250 nan 0.000 0.446 196 K N 0.024 120.415 120.400 -0.014 0.000 2.585 196 K HA 0.007 4.327 4.320 -0.001 0.000 0.194 196 K C 0.800 177.392 176.600 -0.013 0.000 1.037 196 K CA 0.691 56.970 56.287 -0.012 0.000 0.964 196 K CB -0.012 32.481 32.500 -0.012 0.000 0.787 196 K HN 0.223 nan 8.250 nan 0.000 0.488 197 L N -1.472 119.742 121.223 -0.016 0.000 3.014 197 L HA 0.201 4.541 4.340 -0.001 0.000 0.263 197 L C 0.657 177.518 176.870 -0.015 0.000 1.207 197 L CA 0.093 54.923 54.840 -0.016 0.000 1.017 197 L CB 0.508 42.554 42.059 -0.021 0.000 1.360 197 L HN 0.375 nan 8.230 nan 0.000 0.560 198 G N 0.962 109.754 108.800 -0.013 0.000 2.168 198 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.263 198 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.263 198 G C 0.299 175.191 174.900 -0.013 0.000 0.977 198 G CA 0.225 45.318 45.100 -0.012 0.000 0.659 198 G HN 0.340 nan 8.290 nan 0.000 0.533 199 I N 1.503 122.062 120.570 -0.017 0.000 2.313 199 I HA 0.291 4.461 4.170 -0.001 0.000 0.286 199 I C 0.539 176.644 176.117 -0.019 0.000 1.091 199 I CA -0.515 60.773 61.300 -0.019 0.000 1.216 199 I CB 0.583 38.568 38.000 -0.026 0.000 1.434 199 I HN 0.216 nan 8.210 nan 0.000 0.487 200 N N 3.458 122.149 118.700 -0.015 0.000 2.170 200 N HA 0.147 4.887 4.740 -0.001 0.000 0.222 200 N C -0.215 175.288 175.510 -0.013 0.000 1.218 200 N CA -0.394 52.648 53.050 -0.014 0.000 0.889 200 N CB 0.568 39.048 38.487 -0.011 0.000 1.083 200 N HN 0.167 nan 8.380 nan 0.000 0.520 201 K N 0.683 121.075 120.400 -0.014 0.000 2.397 201 K HA 0.249 4.568 4.320 -0.001 0.000 0.253 201 K C 0.627 177.217 176.600 -0.016 0.000 0.932 201 K CA -0.661 55.620 56.287 -0.011 0.000 0.795 201 K CB 2.523 35.019 32.500 -0.006 0.000 1.159 201 K HN -0.056 nan 8.250 nan 0.000 0.424 202 L N 1.808 123.021 121.223 -0.017 0.000 2.030 202 L HA -0.300 4.039 4.340 -0.001 0.000 0.222 202 L C 2.026 178.881 176.870 -0.025 0.000 1.082 202 L CA 1.872 56.694 54.840 -0.031 0.000 0.785 202 L CB -0.163 41.886 42.059 -0.017 0.000 0.895 202 L HN 0.442 nan 8.230 nan 0.000 0.439 203 V N 0.202 120.112 119.914 -0.007 0.000 2.392 203 V HA -0.340 3.779 4.120 -0.001 0.000 0.249 203 V C 2.020 178.110 176.094 -0.006 0.000 1.059 203 V CA 2.391 64.690 62.300 -0.002 0.000 1.051 203 V CB -0.410 31.415 31.823 0.004 0.000 0.658 203 V HN 0.553 nan 8.190 nan 0.000 0.455 204 D N 0.105 120.499 120.400 -0.009 0.000 2.133 204 D HA -0.221 4.419 4.640 -0.001 0.000 0.192 204 D C 2.285 178.578 176.300 -0.012 0.000 1.001 204 D CA 2.173 56.167 54.000 -0.010 0.000 0.844 204 D CB -0.813 39.980 40.800 -0.013 0.000 0.944 204 D HN 0.667 nan 8.370 nan 0.000 0.447 205 T N -1.098 113.444 114.554 -0.021 0.000 2.896 205 T HA -0.181 4.169 4.350 -0.001 0.000 0.270 205 T C 1.920 176.619 174.700 -0.002 0.000 1.104 205 T CA 0.822 62.907 62.100 -0.024 0.000 1.115 205 T CB -0.510 68.333 68.868 -0.042 0.000 0.843 205 T HN 0.202 nan 8.240 nan 0.000 0.523 206 L N 1.356 122.582 121.223 0.005 0.000 2.341 206 L HA 0.126 4.466 4.340 -0.001 0.000 0.214 206 L C 2.208 179.093 176.870 0.024 0.000 1.115 206 L CA 0.965 55.818 54.840 0.021 0.000 0.820 206 L CB -0.228 41.841 42.059 0.016 0.000 0.944 206 L HN 0.431 nan 8.230 nan 0.000 0.452 207 S N -0.022 115.686 115.700 0.013 0.000 2.596 207 S HA 0.361 4.830 4.470 -0.001 0.000 0.248 207 S C 0.010 174.617 174.600 0.011 0.000 1.162 207 S CA -0.489 57.719 58.200 0.013 0.000 1.185 207 S CB -0.389 62.815 63.200 0.006 0.000 0.833 207 S HN 0.035 nan 8.310 nan 0.000 0.472 208 I N 1.232 121.813 120.570 0.019 0.000 2.534 208 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 208 I C 0.080 176.221 176.117 0.040 0.000 1.077 208 I CA -0.743 60.564 61.300 0.012 0.000 1.051 208 I CB 1.712 39.702 38.000 -0.016 0.000 1.234 208 I HN 0.416 nan 8.210 nan 0.000 0.425 209 E N 5.187 125.412 120.200 0.041 0.000 2.175 209 E HA -0.084 4.266 4.350 -0.001 0.000 0.247 209 E C 0.969 177.637 176.600 0.114 0.000 1.259 209 E CA 0.082 56.528 56.400 0.077 0.000 0.969 209 E CB 0.008 29.740 29.700 0.053 0.000 1.051 209 E HN 0.431 nan 8.360 nan 0.000 0.448 210 F N 4.755 124.704 119.950 -0.003 0.000 2.345 210 F HA -0.535 3.992 4.527 -0.001 0.000 0.276 210 F C 1.592 177.391 175.800 -0.001 0.000 1.160 210 F CA 2.779 60.778 58.000 -0.002 0.000 1.439 210 F CB -0.287 38.713 39.000 -0.000 0.000 0.847 210 F HN 0.592 nan 8.300 nan 0.000 0.525 211 D N 0.087 120.663 120.400 0.292 0.000 2.242 211 D HA -0.273 4.367 4.640 -0.001 0.000 0.190 211 D C 2.180 178.460 176.300 -0.035 0.000 1.012 211 D CA 1.988 56.071 54.000 0.138 0.000 0.875 211 D CB -0.487 40.410 40.800 0.162 0.000 0.922 211 D HN 0.315 nan 8.370 nan 0.000 0.448 212 K N 0.481 120.865 120.400 -0.027 0.000 2.063 212 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 212 K C 2.226 178.763 176.600 -0.105 0.000 1.048 212 K CA 0.407 56.666 56.287 -0.048 0.000 0.928 212 K CB -0.722 31.762 32.500 -0.028 0.000 0.713 212 K HN 0.173 nan 8.250 nan 0.000 0.442 213 L N 1.574 122.690 121.223 -0.179 0.000 1.988 213 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 213 L C 2.477 179.171 176.870 -0.293 0.000 1.071 213 L CA 1.942 56.638 54.840 -0.240 0.000 0.744 213 L CB -0.631 41.237 42.059 -0.318 0.000 0.893 213 L HN 0.104 nan 8.230 nan 0.000 0.433 214 K N -0.524 119.588 120.400 -0.481 0.000 2.032 214 K HA -0.187 4.133 4.320 -0.001 0.000 0.218 214 K C 1.179 177.686 176.600 -0.154 0.000 1.054 214 K CA 1.687 57.751 56.287 -0.371 0.000 0.941 214 K CB -0.867 31.444 32.500 -0.316 0.000 0.720 214 K HN 0.463 nan 8.250 nan 0.000 0.449 215 G N 0.177 108.915 108.800 -0.102 0.000 3.284 215 G HA2 0.238 4.198 3.960 -0.001 0.000 0.251 215 G HA3 0.238 4.198 3.960 -0.001 0.000 0.251 215 G C 0.241 175.105 174.900 -0.059 0.000 0.913 215 G CA -0.226 44.841 45.100 -0.055 0.000 1.947 215 G HN 0.338 nan 8.290 nan 0.000 0.635 216 M N -0.292 119.264 119.600 -0.073 0.000 1.728 216 M HA 0.232 4.712 4.480 -0.001 0.000 0.337 216 M C 1.122 177.387 176.300 -0.059 0.000 0.845 216 M CA 0.422 55.685 55.300 -0.061 0.000 1.132 216 M CB 0.284 32.843 32.600 -0.069 0.000 2.233 216 M HN 0.381 nan 8.290 nan 0.000 0.808 217 I N -2.938 117.588 120.570 -0.073 0.000 4.541 217 I HA 0.740 4.910 4.170 -0.001 0.000 0.337 217 I C 0.697 176.781 176.117 -0.056 0.000 1.338 217 I CA 0.133 61.396 61.300 -0.061 0.000 1.244 217 I CB 0.688 38.649 38.000 -0.065 0.000 1.417 217 I HN 0.269 nan 8.210 nan 0.000 0.501 218 G N 2.250 111.013 108.800 -0.062 0.000 2.699 218 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.686 218 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.686 218 G C 0.025 174.899 174.900 -0.044 0.000 1.301 218 G CA 0.203 45.279 45.100 -0.041 0.000 0.816 218 G HN 0.450 nan 8.290 nan 0.000 0.595 219 E N 0.162 120.364 120.200 0.004 0.000 2.047 219 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 219 E C 2.848 179.496 176.600 0.080 0.000 0.987 219 E CA 1.858 58.298 56.400 0.067 0.000 0.799 219 E CB -0.238 29.530 29.700 0.113 0.000 0.752 219 E HN 1.134 nan 8.360 nan 0.000 0.449 220 A N 1.474 124.323 122.820 0.048 0.000 1.849 220 A HA -0.319 4.001 4.320 -0.001 0.000 0.216 220 A C 2.094 179.710 177.584 0.054 0.000 1.225 220 A CA 2.331 54.394 52.037 0.043 0.000 0.653 220 A CB -0.807 18.191 19.000 -0.003 0.000 0.844 220 A HN 0.155 nan 8.150 nan 0.000 0.453 221 K N -0.642 119.766 120.400 0.013 0.000 2.001 221 K HA -0.181 4.139 4.320 -0.001 0.000 0.223 221 K C 2.221 178.866 176.600 0.074 0.000 1.055 221 K CA 2.014 58.324 56.287 0.040 0.000 0.965 221 K CB -0.939 31.560 32.500 -0.001 0.000 0.730 221 K HN 0.542 nan 8.250 nan 0.000 0.449 222 A N 1.173 123.981 122.820 -0.020 0.000 1.883 222 A HA -0.405 3.915 4.320 -0.001 0.000 0.222 222 A C 1.950 179.562 177.584 0.047 0.000 1.339 222 A CA 3.031 55.007 52.037 -0.101 0.000 0.692 222 A CB -0.951 17.831 19.000 -0.364 0.000 0.845 222 A HN 0.451 nan 8.150 nan 0.000 0.467 223 K N -2.059 118.460 120.400 0.198 0.000 2.160 223 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 223 K C 1.952 178.656 176.600 0.174 0.000 1.047 223 K CA 1.773 58.232 56.287 0.286 0.000 0.930 223 K CB -0.463 32.210 32.500 0.288 0.000 0.720 223 K HN 0.652 nan 8.250 nan 0.000 0.450 224 Y N 2.157 122.449 120.300 -0.014 0.000 2.053 224 Y HA -0.260 4.290 4.550 -0.001 0.000 0.277 224 Y C 1.891 177.630 175.900 -0.267 0.000 1.159 224 Y CA 1.475 59.473 58.100 -0.169 0.000 1.125 224 Y CB -0.621 37.731 38.460 -0.180 0.000 0.969 224 Y HN -0.097 nan 8.280 nan 0.000 0.492 225 L N -0.339 120.711 121.223 -0.289 0.000 1.970 225 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 225 L C 2.579 179.307 176.870 -0.236 0.000 1.071 225 L CA 1.932 56.556 54.840 -0.361 0.000 0.751 225 L CB -0.822 41.133 42.059 -0.174 0.000 0.889 225 L HN 0.241 nan 8.230 nan 0.000 0.432 226 I N 0.067 120.587 120.570 -0.084 0.000 2.151 226 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 226 I C 2.793 178.893 176.117 -0.028 0.000 1.080 226 I CA 1.768 63.062 61.300 -0.011 0.000 1.339 226 I CB -0.599 37.465 38.000 0.108 0.000 1.039 226 I HN 0.404 nan 8.210 nan 0.000 0.409 227 S N 0.905 116.593 115.700 -0.020 0.000 2.465 227 S HA -0.117 4.353 4.470 -0.001 0.000 0.241 227 S C 1.775 176.346 174.600 -0.048 0.000 1.000 227 S CA 0.954 59.171 58.200 0.028 0.000 0.964 227 S CB -0.586 62.719 63.200 0.175 0.000 0.763 227 S HN 0.427 nan 8.310 nan 0.000 0.512 228 L N 0.870 121.955 121.223 -0.229 0.000 2.115 228 L HA 0.257 4.596 4.340 -0.001 0.000 0.200 228 L C 3.144 179.944 176.870 -0.117 0.000 1.094 228 L CA 0.744 55.414 54.840 -0.284 0.000 0.769 228 L CB -1.093 40.630 42.059 -0.561 0.000 0.931 228 L HN 0.368 nan 8.230 nan 0.000 0.455 229 A N 0.271 123.026 122.820 -0.108 0.000 2.009 229 A HA -0.277 4.043 4.320 -0.001 0.000 0.222 229 A C 2.331 179.922 177.584 0.012 0.000 1.175 229 A CA 1.997 54.019 52.037 -0.025 0.000 0.651 229 A CB -0.651 18.329 19.000 -0.032 0.000 0.815 229 A HN 0.375 nan 8.150 nan 0.000 0.459 230 R N -2.192 118.312 120.500 0.006 0.000 2.119 230 R HA 0.044 4.383 4.340 -0.001 0.000 0.222 230 R C 0.241 176.568 176.300 0.046 0.000 1.088 230 R CA 0.863 56.979 56.100 0.026 0.000 0.984 230 R CB -0.042 30.274 30.300 0.025 0.000 0.884 230 R HN 0.565 nan 8.270 nan 0.000 0.447 231 D N -1.032 119.400 120.400 0.053 0.000 2.957 231 D HA -0.085 4.554 4.640 -0.001 0.000 0.219 231 D C 0.395 176.742 176.300 0.078 0.000 1.068 231 D CA 0.290 54.343 54.000 0.089 0.000 0.799 231 D CB -0.647 40.215 40.800 0.104 0.000 1.078 231 D HN 0.113 nan 8.370 nan 0.000 0.443 232 E N -0.611 119.634 120.200 0.075 0.000 2.244 232 E HA 0.039 4.388 4.350 -0.001 0.000 0.196 232 E C 0.344 177.002 176.600 0.098 0.000 0.939 232 E CA 0.047 56.491 56.400 0.074 0.000 0.884 232 E CB -0.125 29.615 29.700 0.066 0.000 0.850 232 E HN 0.489 nan 8.360 nan 0.000 0.481 233 Y N 2.576 122.847 120.300 -0.049 0.000 2.954 233 Y HA -0.172 4.378 4.550 -0.001 0.000 0.351 233 Y C 0.464 176.337 175.900 -0.045 0.000 1.282 233 Y CA 0.999 59.063 58.100 -0.060 0.000 1.614 233 Y CB -0.154 38.227 38.460 -0.132 0.000 1.183 233 Y HN -0.018 nan 8.280 nan 0.000 0.566 234 N N 3.656 122.197 118.700 -0.266 0.000 2.884 234 N HA 0.082 4.822 4.740 -0.001 0.000 0.211 234 N C -1.860 173.503 175.510 -0.246 0.000 1.442 234 N CA -0.509 52.432 53.050 -0.182 0.000 0.757 234 N CB 0.253 38.699 38.487 -0.069 0.000 1.461 234 N HN 0.486 nan 8.380 nan 0.000 0.557 235 E N 1.533 121.519 120.200 -0.356 0.000 2.249 235 E HA 0.439 4.789 4.350 -0.001 0.000 0.280 235 E C -2.105 174.383 176.600 -0.187 0.000 1.016 235 E CA -1.584 54.643 56.400 -0.287 0.000 0.830 235 E CB 0.648 30.126 29.700 -0.369 0.000 1.081 235 E HN 0.265 nan 8.360 nan 0.000 0.395 236 P HA 0.130 nan 4.420 nan 0.000 0.275 236 P C -0.488 176.757 177.300 -0.092 0.000 1.270 236 P CA -0.468 62.581 63.100 -0.086 0.000 0.791 236 P CB 0.696 32.361 31.700 -0.058 0.000 1.089 237 I N 1.049 121.590 120.570 -0.049 0.000 2.310 237 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 237 I C 0.737 176.850 176.117 -0.006 0.000 1.073 237 I CA -0.270 61.013 61.300 -0.028 0.000 1.216 237 I CB -0.016 38.000 38.000 0.028 0.000 1.415 237 I HN 0.079 nan 8.210 nan 0.000 0.480 238 R N 3.351 123.842 120.500 -0.015 0.000 2.486 238 R HA 0.424 4.764 4.340 -0.001 0.000 0.286 238 R C -0.170 176.143 176.300 0.022 0.000 0.999 238 R CA -0.616 55.485 56.100 0.000 0.000 0.993 238 R CB 0.904 31.197 30.300 -0.011 0.000 1.084 238 R HN 0.393 nan 8.270 nan 0.000 0.487 239 T N 3.435 118.005 114.554 0.026 0.000 3.462 239 T HA 0.144 4.494 4.350 -0.001 0.000 0.257 239 T C 0.825 175.546 174.700 0.035 0.000 1.015 239 T CA -0.217 61.904 62.100 0.035 0.000 1.135 239 T CB -0.324 68.562 68.868 0.030 0.000 1.061 239 T HN 0.149 nan 8.240 nan 0.000 0.772 240 R N 1.547 122.073 120.500 0.043 0.000 2.598 240 R HA 0.122 4.462 4.340 -0.001 0.000 0.266 240 R C -0.302 176.024 176.300 0.043 0.000 0.977 240 R CA 0.442 56.569 56.100 0.045 0.000 1.097 240 R CB 0.170 30.505 30.300 0.058 0.000 0.911 240 R HN 0.368 nan 8.270 nan 0.000 0.419 241 V N 2.912 122.854 119.914 0.047 0.000 2.760 241 V HA 0.304 4.424 4.120 -0.001 0.000 0.309 241 V C -0.124 176.015 176.094 0.075 0.000 1.077 241 V CA -1.089 61.241 62.300 0.050 0.000 0.910 241 V CB 1.888 33.741 31.823 0.050 0.000 1.008 241 V HN 0.674 nan 8.190 nan 0.000 0.424 242 R N 1.893 122.440 120.500 0.079 0.000 2.449 242 R HA 0.232 4.572 4.340 -0.001 0.000 0.296 242 R C 0.734 177.196 176.300 0.270 0.000 1.047 242 R CA 0.399 56.579 56.100 0.133 0.000 1.018 242 R CB 0.480 30.838 30.300 0.095 0.000 0.962 242 R HN 0.734 nan 8.270 nan 0.000 0.428 243 K N 0.577 121.124 120.400 0.245 0.000 2.335 243 K HA 0.091 4.411 4.320 -0.001 0.000 0.195 243 K C -0.352 176.292 176.600 0.073 0.000 1.058 243 K CA 0.466 56.877 56.287 0.207 0.000 0.988 243 K CB 0.736 33.272 32.500 0.061 0.000 0.880 243 K HN 0.645 nan 8.250 nan 0.000 0.513 244 S N 0.439 116.238 115.700 0.165 0.000 2.614 244 S HA 0.516 4.986 4.470 -0.001 0.000 0.275 244 S C -0.798 173.941 174.600 0.232 0.000 1.161 244 S CA -0.968 57.271 58.200 0.066 0.000 0.969 244 S CB 0.982 64.150 63.200 -0.053 0.000 1.059 244 S HN 0.062 nan 8.310 nan 0.000 0.482 245 I N 3.080 123.870 120.570 0.366 0.000 2.406 245 I HA 0.760 4.929 4.170 -0.001 0.000 0.290 245 I C 0.711 176.988 176.117 0.267 0.000 0.999 245 I CA -0.618 60.848 61.300 0.277 0.000 1.124 245 I CB 1.825 39.979 38.000 0.257 0.000 1.289 245 I HN 0.933 nan 8.210 nan 0.000 0.441 246 G N 4.141 113.055 108.800 0.190 0.000 3.058 246 G HA2 0.831 4.791 3.960 -0.001 0.000 0.282 246 G HA3 0.831 4.791 3.960 -0.001 0.000 0.282 246 G C -1.541 173.456 174.900 0.162 0.000 1.248 246 G CA -0.602 44.618 45.100 0.199 0.000 0.822 246 G HN 0.472 nan 8.290 nan 0.000 0.579 247 R N -0.869 119.715 120.500 0.140 0.000 3.262 247 R HA 0.355 4.695 4.340 -0.001 0.000 0.270 247 R C -2.132 174.224 176.300 0.094 0.000 1.147 247 R CA -0.429 55.742 56.100 0.119 0.000 1.189 247 R CB 0.205 30.592 30.300 0.145 0.000 1.271 247 R HN 0.740 nan 8.270 nan 0.000 0.447 248 I N 5.009 125.616 120.570 0.063 0.000 2.562 248 I HA 0.839 5.008 4.170 -0.001 0.000 0.301 248 I C -0.757 175.372 176.117 0.020 0.000 1.003 248 I CA -0.978 60.345 61.300 0.038 0.000 1.127 248 I CB 1.777 39.790 38.000 0.022 0.000 1.304 248 I HN 0.561 nan 8.210 nan 0.000 0.446 249 V N 2.124 122.030 119.914 -0.013 0.000 3.078 249 V HA 0.660 4.779 4.120 -0.001 0.000 0.311 249 V C -0.522 175.486 176.094 -0.144 0.000 1.138 249 V CA -0.406 61.862 62.300 -0.053 0.000 1.007 249 V CB 1.650 33.454 31.823 -0.032 0.000 1.045 249 V HN 0.742 nan 8.190 nan 0.000 0.432 250 T N 3.979 118.432 114.554 -0.169 0.000 2.902 250 T HA 0.662 5.012 4.350 -0.001 0.000 0.283 250 T C -0.144 174.309 174.700 -0.411 0.000 1.009 250 T CA -0.459 61.511 62.100 -0.216 0.000 1.051 250 T CB 1.243 70.041 68.868 -0.117 0.000 0.999 250 T HN 0.759 nan 8.240 nan 0.000 0.474 251 M N 2.273 121.613 119.600 -0.434 0.000 2.300 251 M HA 0.384 4.864 4.480 -0.001 0.000 0.348 251 M C 0.924 177.182 176.300 -0.070 0.000 1.151 251 M CA -1.025 53.962 55.300 -0.523 0.000 1.046 251 M CB 1.449 33.823 32.600 -0.377 0.000 1.647 251 M HN 0.382 nan 8.290 nan 0.000 0.451 252 K N 1.596 122.064 120.400 0.112 0.000 2.144 252 K HA -0.112 4.207 4.320 -0.001 0.000 0.209 252 K C 0.142 176.808 176.600 0.110 0.000 1.047 252 K CA 1.656 58.017 56.287 0.123 0.000 0.927 252 K CB -0.049 32.547 32.500 0.160 0.000 0.716 252 K HN 0.598 nan 8.250 nan 0.000 0.454 253 R N -0.417 120.154 120.500 0.120 0.000 2.836 253 R HA 0.342 4.682 4.340 -0.001 0.000 0.269 253 R C -0.751 175.598 176.300 0.081 0.000 1.010 253 R CA -1.024 55.132 56.100 0.094 0.000 0.930 253 R CB 1.031 31.384 30.300 0.088 0.000 1.218 253 R HN -0.112 nan 8.270 nan 0.000 0.473 254 N N 0.232 118.967 118.700 0.059 0.000 2.493 254 N HA 0.370 5.110 4.740 -0.001 0.000 0.275 254 N C -0.545 174.996 175.510 0.053 0.000 1.186 254 N CA -0.039 53.039 53.050 0.046 0.000 0.978 254 N CB 1.777 40.284 38.487 0.033 0.000 1.184 254 N HN 0.509 nan 8.380 nan 0.000 0.487 255 S N -0.407 115.323 115.700 0.051 0.000 2.694 255 S HA 0.531 5.001 4.470 -0.001 0.000 0.273 255 S C -0.578 174.045 174.600 0.038 0.000 1.180 255 S CA -0.507 57.721 58.200 0.047 0.000 0.864 255 S CB 0.840 64.077 63.200 0.062 0.000 1.198 255 S HN 0.637 nan 8.310 nan 0.000 0.499 256 R N 0.333 120.852 120.500 0.031 0.000 2.580 256 R HA 0.303 4.642 4.340 -0.001 0.000 0.285 256 R C -0.164 176.147 176.300 0.019 0.000 0.947 256 R CA -0.330 55.785 56.100 0.025 0.000 1.102 256 R CB 0.041 30.351 30.300 0.018 0.000 1.696 256 R HN 0.523 nan 8.270 nan 0.000 0.506 257 N N 3.120 121.830 118.700 0.016 0.000 2.399 257 N HA -0.067 4.673 4.740 -0.001 0.000 0.284 257 N C 1.029 176.537 175.510 -0.003 0.000 1.283 257 N CA 0.144 53.196 53.050 0.004 0.000 0.972 257 N CB 0.639 39.124 38.487 -0.002 0.000 1.328 257 N HN 0.265 nan 8.380 nan 0.000 0.486 258 L N 3.405 124.626 121.223 -0.003 0.000 2.151 258 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 258 L C 1.651 178.495 176.870 -0.043 0.000 1.084 258 L CA 1.599 56.432 54.840 -0.010 0.000 0.764 258 L CB 0.089 42.147 42.059 -0.002 0.000 0.891 258 L HN 0.474 nan 8.230 nan 0.000 0.435 259 E N -0.462 119.708 120.200 -0.052 0.000 2.216 259 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 259 E C 1.823 178.355 176.600 -0.114 0.000 0.988 259 E CA 1.026 57.373 56.400 -0.088 0.000 0.834 259 E CB 0.025 29.685 29.700 -0.067 0.000 0.772 259 E HN 0.674 nan 8.360 nan 0.000 0.479 260 E N 0.264 120.417 120.200 -0.078 0.000 2.442 260 E HA 0.013 4.362 4.350 -0.001 0.000 0.195 260 E C 1.650 178.201 176.600 -0.083 0.000 1.030 260 E CA 0.161 56.507 56.400 -0.090 0.000 0.869 260 E CB 0.235 29.914 29.700 -0.036 0.000 0.857 260 E HN 0.173 nan 8.360 nan 0.000 0.505 261 I N 0.137 120.684 120.570 -0.038 0.000 3.526 261 I HA -0.052 4.118 4.170 -0.001 0.000 0.294 261 I C 2.031 178.127 176.117 -0.035 0.000 1.229 261 I CA 0.017 61.343 61.300 0.044 0.000 1.408 261 I CB -0.013 38.029 38.000 0.069 0.000 1.127 261 I HN -0.023 nan 8.210 nan 0.000 0.439 262 K N 1.589 121.891 120.400 -0.165 0.000 2.113 262 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 262 K C -0.525 175.756 176.600 -0.532 0.000 1.047 262 K CA 1.562 57.624 56.287 -0.375 0.000 0.928 262 K CB -1.277 30.902 32.500 -0.536 0.000 0.716 262 K HN 0.327 nan 8.250 nan 0.000 0.446 263 P HA -0.180 nan 4.420 nan 0.000 0.217 263 P C 1.178 178.418 177.300 -0.101 0.000 1.150 263 P CA 1.529 64.440 63.100 -0.316 0.000 0.832 263 P CB -0.075 31.418 31.700 -0.343 0.000 0.787 264 Y N 0.308 120.587 120.300 -0.035 0.000 2.084 264 Y HA -0.117 4.432 4.550 -0.001 0.000 0.279 264 Y C 2.761 178.697 175.900 0.061 0.000 1.119 264 Y CA 0.743 58.855 58.100 0.019 0.000 1.101 264 Y CB -1.780 36.688 38.460 0.012 0.000 0.989 264 Y HN -0.216 nan 8.280 nan 0.000 0.484 265 L N -0.567 120.809 121.223 0.254 0.000 2.082 265 L HA -0.316 4.024 4.340 -0.001 0.000 0.223 265 L C 2.063 179.079 176.870 0.244 0.000 1.086 265 L CA 1.948 56.913 54.840 0.209 0.000 0.793 265 L CB -1.254 40.917 42.059 0.186 0.000 0.896 265 L HN 0.131 nan 8.230 nan 0.000 0.441 266 F N 0.049 119.943 119.950 -0.092 0.000 2.236 266 F HA -0.191 4.335 4.527 -0.001 0.000 0.302 266 F C 2.773 178.496 175.800 -0.130 0.000 1.073 266 F CA 1.727 59.566 58.000 -0.268 0.000 1.336 266 F CB -0.757 38.090 39.000 -0.255 0.000 1.040 266 F HN 0.228 nan 8.300 nan 0.000 0.507 267 R N 0.019 120.632 120.500 0.189 0.000 2.057 267 R HA -0.018 4.321 4.340 -0.001 0.000 0.229 267 R C 2.417 178.809 176.300 0.153 0.000 1.136 267 R CA 1.166 57.359 56.100 0.155 0.000 0.952 267 R CB -0.538 29.863 30.300 0.168 0.000 0.848 267 R HN 0.124 nan 8.270 nan 0.000 0.430 268 A N 0.911 123.830 122.820 0.165 0.000 2.032 268 A HA -0.156 4.164 4.320 -0.001 0.000 0.221 268 A C 1.994 179.725 177.584 0.244 0.000 1.165 268 A CA 1.448 53.594 52.037 0.181 0.000 0.645 268 A CB -0.643 18.453 19.000 0.161 0.000 0.807 268 A HN 0.415 nan 8.150 nan 0.000 0.453 269 I N -1.281 119.418 120.570 0.214 0.000 2.928 269 I HA -0.072 4.098 4.170 -0.001 0.000 0.266 269 I C 2.187 178.485 176.117 0.301 0.000 1.234 269 I CA 0.632 62.108 61.300 0.293 0.000 1.483 269 I CB -0.201 37.822 38.000 0.038 0.000 1.097 269 I HN 0.214 nan 8.210 nan 0.000 0.455 270 E N 1.016 121.342 120.200 0.211 0.000 2.127 270 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 270 E C 1.955 178.698 176.600 0.239 0.000 0.964 270 E CA 0.664 57.187 56.400 0.205 0.000 0.832 270 E CB 0.124 29.907 29.700 0.139 0.000 0.790 270 E HN 0.463 nan 8.360 nan 0.000 0.465 271 E N 0.681 121.017 120.200 0.226 0.000 2.031 271 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 271 E C 2.182 178.945 176.600 0.271 0.000 0.994 271 E CA 1.345 57.912 56.400 0.278 0.000 0.800 271 E CB -0.036 29.791 29.700 0.211 0.000 0.752 271 E HN 0.003 nan 8.360 nan 0.000 0.447 272 S N 0.522 116.348 115.700 0.210 0.000 2.392 272 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 272 S C 1.867 176.456 174.600 -0.020 0.000 1.041 272 S CA 1.516 59.786 58.200 0.118 0.000 1.100 272 S CB -0.678 62.648 63.200 0.210 0.000 1.029 272 S HN 0.292 nan 8.310 nan 0.000 0.424 273 Y N 0.185 120.443 120.300 -0.070 0.000 2.365 273 Y HA -0.196 4.353 4.550 -0.001 0.000 0.287 273 Y C 2.266 178.169 175.900 0.005 0.000 1.162 273 Y CA 1.440 59.470 58.100 -0.118 0.000 1.260 273 Y CB -0.422 37.966 38.460 -0.121 0.000 0.976 273 Y HN 0.439 nan 8.280 nan 0.000 0.548 274 Y N 0.578 120.927 120.300 0.081 0.000 2.263 274 Y HA -0.103 4.446 4.550 -0.000 0.000 0.292 274 Y C 1.886 177.787 175.900 0.003 0.000 1.130 274 Y CA 1.280 59.406 58.100 0.044 0.000 1.179 274 Y CB -0.374 38.115 38.460 0.049 0.000 0.998 274 Y HN -0.064 nan 8.280 nan 0.000 0.532 275 K N 0.196 120.402 120.400 -0.323 0.000 2.044 275 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 275 K C 2.084 178.528 176.600 -0.260 0.000 1.049 275 K CA 1.382 57.449 56.287 -0.367 0.000 0.945 275 K CB -0.344 32.046 32.500 -0.184 0.000 0.724 275 K HN 0.322 nan 8.250 nan 0.000 0.440 276 L N 1.029 122.119 121.223 -0.222 0.000 2.137 276 L HA -0.292 4.047 4.340 -0.001 0.000 0.213 276 L C 1.184 177.896 176.870 -0.263 0.000 1.085 276 L CA 1.064 55.729 54.840 -0.291 0.000 0.760 276 L CB -0.935 40.935 42.059 -0.316 0.000 0.893 276 L HN 0.418 nan 8.230 nan 0.000 0.434 277 D N -0.439 119.852 120.400 -0.182 0.000 4.089 277 D HA -0.241 4.398 4.640 -0.001 0.000 0.141 277 D C 1.009 177.256 176.300 -0.088 0.000 0.858 277 D CA 2.023 55.945 54.000 -0.130 0.000 1.094 277 D CB -0.618 40.089 40.800 -0.154 0.000 0.550 277 D HN 0.155 nan 8.370 nan 0.000 0.562 278 K N 1.493 121.836 120.400 -0.096 0.000 2.444 278 K HA 0.125 4.445 4.320 -0.001 0.000 0.193 278 K C 0.941 177.492 176.600 -0.081 0.000 1.024 278 K CA 0.229 56.478 56.287 -0.064 0.000 1.077 278 K CB 0.207 32.676 32.500 -0.053 0.000 0.833 278 K HN 0.274 nan 8.250 nan 0.000 0.517 279 R N 1.283 121.688 120.500 -0.158 0.000 2.641 279 R HA 0.265 4.605 4.340 -0.001 0.000 0.269 279 R C 0.093 176.362 176.300 -0.051 0.000 1.074 279 R CA -0.093 55.888 56.100 -0.199 0.000 1.133 279 R CB 0.594 30.543 30.300 -0.584 0.000 1.029 279 R HN -0.058 nan 8.270 nan 0.000 0.488 280 I N 3.629 124.251 120.570 0.086 0.000 2.476 280 I HA 0.253 4.423 4.170 -0.001 0.000 0.281 280 I C -2.328 173.957 176.117 0.280 0.000 1.040 280 I CA -2.776 58.616 61.300 0.154 0.000 1.094 280 I CB 1.470 39.544 38.000 0.124 0.000 1.219 280 I HN 0.348 nan 8.210 nan 0.000 0.450 281 P HA 0.268 nan 4.420 nan 0.000 0.281 281 P C 0.041 177.446 177.300 0.175 0.000 1.252 281 P CA -0.309 62.938 63.100 0.244 0.000 0.778 281 P CB 1.822 33.695 31.700 0.289 0.000 0.895 282 K N 1.551 122.025 120.400 0.123 0.000 2.323 282 K HA 0.227 4.547 4.320 -0.001 0.000 0.197 282 K C 0.994 177.721 176.600 0.213 0.000 1.043 282 K CA 0.334 56.700 56.287 0.131 0.000 0.997 282 K CB 0.546 33.108 32.500 0.103 0.000 0.807 282 K HN 0.543 nan 8.250 nan 0.000 0.497 283 A N 1.267 124.190 122.820 0.171 0.000 2.344 283 A HA 0.782 5.101 4.320 -0.001 0.000 0.307 283 A C -1.130 176.563 177.584 0.181 0.000 1.151 283 A CA -0.690 51.465 52.037 0.196 0.000 0.842 283 A CB 1.362 20.436 19.000 0.123 0.000 1.350 283 A HN 0.206 nan 8.150 nan 0.000 0.459 284 I N -0.270 120.348 120.570 0.079 0.000 2.741 284 I HA 0.498 4.668 4.170 -0.001 0.000 0.288 284 I C -2.040 173.935 176.117 -0.236 0.000 1.482 284 I CA -0.327 60.916 61.300 -0.094 0.000 1.050 284 I CB 1.637 39.611 38.000 -0.043 0.000 1.388 284 I HN 0.856 nan 8.210 nan 0.000 0.428 285 H N 4.934 123.852 119.070 -0.254 0.000 2.747 285 H HA 0.704 5.259 4.556 -0.001 0.000 0.371 285 H C -1.119 174.110 175.328 -0.165 0.000 1.161 285 H CA -0.600 55.355 56.048 -0.156 0.000 1.167 285 H CB 2.541 32.228 29.762 -0.125 0.000 1.732 285 H HN 0.271 nan 8.280 nan 0.000 0.544 286 V N 3.353 123.271 119.914 0.006 0.000 2.407 286 V HA 0.323 4.442 4.120 -0.001 0.000 0.291 286 V C -0.509 175.599 176.094 0.024 0.000 1.018 286 V CA -0.677 61.625 62.300 0.002 0.000 0.842 286 V CB 1.448 33.279 31.823 0.013 0.000 0.996 286 V HN 0.499 nan 8.190 nan 0.000 0.426 287 V N 3.672 123.598 119.914 0.019 0.000 2.612 287 V HA 0.943 5.063 4.120 -0.001 0.000 0.301 287 V C 0.297 176.400 176.094 0.015 0.000 1.046 287 V CA -0.437 61.873 62.300 0.017 0.000 0.946 287 V CB 1.710 33.538 31.823 0.008 0.000 1.003 287 V HN 0.990 nan 8.190 nan 0.000 0.459 288 A N 3.013 125.840 122.820 0.012 0.000 2.486 288 A HA 0.854 5.173 4.320 -0.001 0.000 0.300 288 A C -1.271 176.315 177.584 0.003 0.000 1.048 288 A CA -0.543 51.499 52.037 0.008 0.000 0.696 288 A CB 2.107 21.115 19.000 0.014 0.000 1.278 288 A HN 0.721 nan 8.150 nan 0.000 0.405 289 V N 2.523 122.435 119.914 -0.003 0.000 2.376 289 V HA 0.499 4.619 4.120 -0.001 0.000 0.287 289 V C 0.694 176.787 176.094 -0.002 0.000 1.015 289 V CA -0.115 62.182 62.300 -0.004 0.000 0.834 289 V CB 0.954 32.772 31.823 -0.008 0.000 1.001 289 V HN 1.127 nan 8.190 nan 0.000 0.428 290 T N 0.142 114.698 114.554 0.003 0.000 2.788 290 T HA 0.185 4.535 4.350 -0.001 0.000 0.287 290 T C 1.208 175.912 174.700 0.007 0.000 1.007 290 T CA 0.226 62.330 62.100 0.006 0.000 1.005 290 T CB 1.153 70.025 68.868 0.007 0.000 1.012 290 T HN 0.758 nan 8.240 nan 0.000 0.530 291 E N 0.850 121.056 120.200 0.010 0.000 2.164 291 E HA -0.313 4.037 4.350 -0.001 0.000 0.206 291 E C 1.353 177.960 176.600 0.012 0.000 1.032 291 E CA 2.058 58.466 56.400 0.013 0.000 0.832 291 E CB -0.296 29.412 29.700 0.013 0.000 0.742 291 E HN 0.865 nan 8.360 nan 0.000 0.460 292 D N 0.237 120.642 120.400 0.009 0.000 2.323 292 D HA -0.107 4.533 4.640 -0.001 0.000 0.239 292 D C 1.045 177.348 176.300 0.006 0.000 1.129 292 D CA 0.289 54.294 54.000 0.007 0.000 0.865 292 D CB -0.241 40.562 40.800 0.005 0.000 0.913 292 D HN 0.481 nan 8.370 nan 0.000 0.517 293 L N -1.097 120.130 121.223 0.007 0.000 4.813 293 L HA -0.214 4.126 4.340 -0.001 0.000 0.434 293 L C 0.347 177.219 176.870 0.002 0.000 1.106 293 L CA 0.781 55.624 54.840 0.005 0.000 0.991 293 L CB -1.641 40.421 42.059 0.006 0.000 2.005 293 L HN 0.195 nan 8.230 nan 0.000 0.817 294 D N 0.878 121.279 120.400 0.002 0.000 2.372 294 D HA 0.446 5.086 4.640 -0.001 0.000 0.243 294 D C 0.106 176.406 176.300 0.001 0.000 1.121 294 D CA 0.027 54.028 54.000 0.001 0.000 0.898 294 D CB 0.934 41.735 40.800 0.002 0.000 1.202 294 D HN 0.141 nan 8.370 nan 0.000 0.428 295 I N 2.670 123.240 120.570 -0.000 0.000 2.404 295 I HA 0.243 4.413 4.170 -0.001 0.000 0.293 295 I C -0.030 176.088 176.117 0.001 0.000 0.992 295 I CA -0.905 60.395 61.300 -0.000 0.000 1.149 295 I CB 1.792 39.791 38.000 -0.003 0.000 1.315 295 I HN 0.108 nan 8.210 nan 0.000 0.446 296 V N 2.490 122.407 119.914 0.005 0.000 2.876 296 V HA 0.904 5.024 4.120 -0.001 0.000 0.312 296 V C -0.442 175.660 176.094 0.013 0.000 1.085 296 V CA -0.512 61.792 62.300 0.008 0.000 0.945 296 V CB 1.723 33.551 31.823 0.008 0.000 1.017 296 V HN 0.817 nan 8.190 nan 0.000 0.428 297 S N 2.828 118.540 115.700 0.020 0.000 2.541 297 S HA 0.851 5.321 4.470 -0.001 0.000 0.271 297 S C -1.181 173.443 174.600 0.040 0.000 1.133 297 S CA -1.023 57.198 58.200 0.035 0.000 0.876 297 S CB 2.538 65.767 63.200 0.049 0.000 1.105 297 S HN 0.905 nan 8.310 nan 0.000 0.470 298 R N 1.088 121.606 120.500 0.030 0.000 2.483 298 R HA 0.691 5.031 4.340 -0.001 0.000 0.303 298 R C 0.066 176.315 176.300 -0.085 0.000 0.987 298 R CA -0.313 55.781 56.100 -0.010 0.000 0.881 298 R CB 1.488 31.776 30.300 -0.020 0.000 1.177 298 R HN 1.006 nan 8.270 nan 0.000 0.451 299 G N 1.032 109.712 108.800 -0.200 0.000 2.568 299 G HA2 0.737 4.697 3.960 -0.001 0.000 0.313 299 G HA3 0.737 4.697 3.960 -0.001 0.000 0.313 299 G C -1.056 173.549 174.900 -0.491 0.000 1.227 299 G CA -0.511 44.150 45.100 -0.731 0.000 0.979 299 G HN 0.355 nan 8.290 nan 0.000 0.486 300 R N -0.408 119.782 120.500 -0.517 0.000 2.566 300 R HA 0.494 4.834 4.340 -0.001 0.000 0.271 300 R C -1.398 174.709 176.300 -0.323 0.000 1.071 300 R CA -0.436 55.445 56.100 -0.366 0.000 0.915 300 R CB 1.862 31.957 30.300 -0.342 0.000 1.228 300 R HN 0.559 nan 8.270 nan 0.000 0.449 301 T N 3.829 118.191 114.554 -0.319 0.000 2.895 301 T HA 0.587 4.937 4.350 -0.001 0.000 0.283 301 T C -0.946 173.548 174.700 -0.343 0.000 1.014 301 T CA -0.191 61.811 62.100 -0.164 0.000 1.037 301 T CB 0.660 69.486 68.868 -0.072 0.000 1.006 301 T HN 0.272 nan 8.240 nan 0.000 0.468 302 F N 2.169 122.049 119.950 -0.116 0.000 2.575 302 F HA 0.473 5.000 4.527 -0.001 0.000 0.330 302 F C -1.411 174.272 175.800 -0.194 0.000 1.056 302 F CA -2.301 55.572 58.000 -0.211 0.000 0.964 302 F CB 1.385 40.164 39.000 -0.369 0.000 1.258 302 F HN 0.324 nan 8.300 nan 0.000 0.484 303 P HA 0.073 nan 4.420 nan 0.000 0.261 303 P C -0.863 176.482 177.300 0.075 0.000 1.268 303 P CA 0.759 63.872 63.100 0.021 0.000 0.833 303 P CB 0.055 31.787 31.700 0.053 0.000 1.231 304 H N -3.140 116.028 119.070 0.164 0.000 2.943 304 H HA 0.665 5.221 4.556 -0.001 0.000 0.323 304 H C 0.104 175.475 175.328 0.073 0.000 1.296 304 H CA -1.003 55.105 56.048 0.100 0.000 1.155 304 H CB -0.000 29.806 29.762 0.075 0.000 1.882 304 H HN -0.119 nan 8.280 nan 0.000 0.553 305 G N -0.225 108.763 108.800 0.314 0.000 2.544 305 G HA2 0.407 4.367 3.960 -0.001 0.000 0.242 305 G HA3 0.407 4.367 3.960 -0.001 0.000 0.242 305 G C -0.506 174.503 174.900 0.183 0.000 1.247 305 G CA -0.612 44.608 45.100 0.199 0.000 0.840 305 G HN 0.594 nan 8.290 nan 0.000 0.578 306 I N 1.756 122.373 120.570 0.079 0.000 2.359 306 I HA 0.169 4.339 4.170 -0.001 0.000 0.284 306 I C 0.867 177.045 176.117 0.102 0.000 1.018 306 I CA -0.452 60.849 61.300 0.003 0.000 1.173 306 I CB 1.407 39.397 38.000 -0.017 0.000 1.326 306 I HN 0.560 nan 8.210 nan 0.000 0.462 307 S N 5.816 121.513 115.700 -0.006 0.000 2.584 307 S HA 0.129 4.599 4.470 -0.001 0.000 0.270 307 S C 1.228 175.658 174.600 -0.283 0.000 1.346 307 S CA -0.333 57.810 58.200 -0.094 0.000 1.018 307 S CB 1.327 64.453 63.200 -0.124 0.000 0.899 307 S HN 0.693 nan 8.310 nan 0.000 0.542 308 K N 0.752 120.779 120.400 -0.623 0.000 2.103 308 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 308 K C 1.667 177.903 176.600 -0.607 0.000 1.048 308 K CA 1.889 57.557 56.287 -1.031 0.000 0.930 308 K CB -0.360 31.587 32.500 -0.923 0.000 0.716 308 K HN 0.718 nan 8.250 nan 0.000 0.444 309 E N -0.206 119.699 120.200 -0.491 0.000 2.012 309 E HA -0.129 4.221 4.350 -0.001 0.000 0.197 309 E C 1.927 178.368 176.600 -0.265 0.000 1.007 309 E CA 2.050 58.174 56.400 -0.460 0.000 0.816 309 E CB -0.690 28.831 29.700 -0.298 0.000 0.762 309 E HN 0.277 nan 8.360 nan 0.000 0.451 310 T N 0.729 115.193 114.554 -0.150 0.000 2.897 310 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 310 T C 1.801 176.526 174.700 0.042 0.000 1.084 310 T CA 1.038 63.112 62.100 -0.043 0.000 1.123 310 T CB -0.328 68.507 68.868 -0.056 0.000 0.865 310 T HN 0.271 nan 8.240 nan 0.000 0.496 311 A N 0.633 123.484 122.820 0.052 0.000 1.933 311 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 311 A C 1.993 179.780 177.584 0.339 0.000 1.175 311 A CA 1.223 53.422 52.037 0.270 0.000 0.628 311 A CB -0.969 18.204 19.000 0.289 0.000 0.814 311 A HN 0.663 nan 8.150 nan 0.000 0.444 312 Y N 0.435 120.692 120.300 -0.071 0.000 2.163 312 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 312 Y C 3.124 179.065 175.900 0.069 0.000 1.136 312 Y CA 0.882 58.914 58.100 -0.115 0.000 1.147 312 Y CB -0.201 38.033 38.460 -0.376 0.000 0.987 312 Y HN 0.323 nan 8.280 nan 0.000 0.509 313 S N 0.008 115.850 115.700 0.238 0.000 2.353 313 S HA -0.237 4.233 4.470 -0.001 0.000 0.222 313 S C 1.771 176.483 174.600 0.188 0.000 1.035 313 S CA 1.642 59.957 58.200 0.192 0.000 1.025 313 S CB -0.372 62.909 63.200 0.136 0.000 0.902 313 S HN 0.325 nan 8.310 nan 0.000 0.440 314 E N 1.380 121.700 120.200 0.200 0.000 2.204 314 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 314 E C 2.142 178.852 176.600 0.183 0.000 0.989 314 E CA 0.965 57.499 56.400 0.223 0.000 0.824 314 E CB -0.392 29.498 29.700 0.317 0.000 0.756 314 E HN 0.370 nan 8.360 nan 0.000 0.477 315 S N -1.133 114.682 115.700 0.192 0.000 2.338 315 S HA -0.107 4.362 4.470 -0.001 0.000 0.218 315 S C 2.011 176.699 174.600 0.146 0.000 1.032 315 S CA 1.344 59.640 58.200 0.159 0.000 0.999 315 S CB -0.473 62.835 63.200 0.181 0.000 0.905 315 S HN 0.159 nan 8.310 nan 0.000 0.439 316 V N 3.153 123.180 119.914 0.187 0.000 2.252 316 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 316 V C 2.760 178.920 176.094 0.110 0.000 1.056 316 V CA 2.024 64.421 62.300 0.162 0.000 1.022 316 V CB -0.737 31.204 31.823 0.196 0.000 0.641 316 V HN 0.436 nan 8.190 nan 0.000 0.445 317 K N -0.133 120.334 120.400 0.112 0.000 2.059 317 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 317 K C 2.113 178.747 176.600 0.057 0.000 1.050 317 K CA 1.680 58.016 56.287 0.081 0.000 0.927 317 K CB -0.794 31.760 32.500 0.090 0.000 0.714 317 K HN 0.413 nan 8.250 nan 0.000 0.447 318 L N 0.491 121.748 121.223 0.057 0.000 2.046 318 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 318 L C 2.547 179.435 176.870 0.029 0.000 1.077 318 L CA 0.542 55.398 54.840 0.027 0.000 0.747 318 L CB -0.503 41.564 42.059 0.014 0.000 0.896 318 L HN 0.104 nan 8.230 nan 0.000 0.432 319 L N -0.113 121.138 121.223 0.047 0.000 2.012 319 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 319 L C 2.566 179.457 176.870 0.034 0.000 1.073 319 L CA 1.752 56.618 54.840 0.043 0.000 0.748 319 L CB -0.648 41.445 42.059 0.058 0.000 0.891 319 L HN 0.259 nan 8.230 nan 0.000 0.431 320 Q N -0.315 119.507 119.800 0.037 0.000 1.985 320 Q HA -0.300 4.039 4.340 -0.001 0.000 0.207 320 Q C 2.149 178.161 176.000 0.020 0.000 0.996 320 Q CA 2.423 58.243 55.803 0.029 0.000 0.851 320 Q CB -0.351 28.405 28.738 0.031 0.000 0.921 320 Q HN 0.521 nan 8.270 nan 0.000 0.418 321 K N 0.294 120.704 120.400 0.017 0.000 2.097 321 K HA -0.245 4.075 4.320 -0.001 0.000 0.214 321 K C 2.062 178.667 176.600 0.008 0.000 1.052 321 K CA 1.792 58.084 56.287 0.008 0.000 0.932 321 K CB -0.486 32.015 32.500 0.000 0.000 0.716 321 K HN 0.280 nan 8.250 nan 0.000 0.455 322 I N 1.021 121.597 120.570 0.011 0.000 2.113 322 I HA -0.300 3.870 4.170 -0.001 0.000 0.238 322 I C 2.368 178.492 176.117 0.012 0.000 1.070 322 I CA 1.290 62.597 61.300 0.011 0.000 1.332 322 I CB -0.394 37.615 38.000 0.015 0.000 1.044 322 I HN 0.130 nan 8.210 nan 0.000 0.402 323 L N 0.236 121.468 121.223 0.015 0.000 2.189 323 L HA -0.229 4.110 4.340 -0.001 0.000 0.214 323 L C 2.640 179.517 176.870 0.011 0.000 1.097 323 L CA 1.182 56.031 54.840 0.014 0.000 0.764 323 L CB -0.506 41.563 42.059 0.016 0.000 0.900 323 L HN 0.327 nan 8.230 nan 0.000 0.436 324 E N 0.154 120.360 120.200 0.010 0.000 2.024 324 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 324 E C 2.029 178.632 176.600 0.006 0.000 0.974 324 E CA 0.946 57.350 56.400 0.008 0.000 0.810 324 E CB -0.117 29.587 29.700 0.007 0.000 0.775 324 E HN 0.516 nan 8.360 nan 0.000 0.453 325 E N 0.652 120.854 120.200 0.004 0.000 2.209 325 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 325 E C 0.419 177.021 176.600 0.003 0.000 0.993 325 E CA 0.732 57.133 56.400 0.003 0.000 0.819 325 E CB 0.136 29.836 29.700 0.001 0.000 0.745 325 E HN 0.046 nan 8.360 nan 0.000 0.477 326 D N -0.472 119.932 120.400 0.005 0.000 2.859 326 D HA 0.154 4.794 4.640 -0.001 0.000 0.223 326 D C -1.378 174.927 176.300 0.007 0.000 1.218 326 D CA -0.408 53.596 54.000 0.005 0.000 0.850 326 D CB 1.610 42.413 40.800 0.005 0.000 1.656 326 D HN -0.266 nan 8.370 nan 0.000 0.484 327 E N 2.505 122.709 120.200 0.007 0.000 2.642 327 E HA 0.320 4.670 4.350 -0.001 0.000 0.284 327 E C -0.873 175.731 176.600 0.008 0.000 1.039 327 E CA -0.340 56.065 56.400 0.008 0.000 0.777 327 E CB 1.112 30.817 29.700 0.008 0.000 1.473 327 E HN 0.447 nan 8.360 nan 0.000 0.388 328 R N 0.499 121.004 120.500 0.009 0.000 2.905 328 R HA 0.528 4.868 4.340 -0.001 0.000 0.260 328 R C -0.098 176.210 176.300 0.012 0.000 1.086 328 R CA -0.871 55.235 56.100 0.009 0.000 0.978 328 R CB 1.557 31.861 30.300 0.008 0.000 1.215 328 R HN -0.030 nan 8.270 nan 0.000 0.480 329 K N 0.880 121.288 120.400 0.013 0.000 2.202 329 K HA 0.308 4.627 4.320 -0.001 0.000 0.264 329 K C -0.153 176.457 176.600 0.017 0.000 1.010 329 K CA -0.106 56.191 56.287 0.017 0.000 0.940 329 K CB 0.641 33.153 32.500 0.020 0.000 0.983 329 K HN 0.367 nan 8.250 nan 0.000 0.475 330 I N 2.566 123.148 120.570 0.021 0.000 2.365 330 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 330 I C 1.517 177.638 176.117 0.006 0.000 1.004 330 I CA -0.130 61.179 61.300 0.015 0.000 1.311 330 I CB 1.446 39.459 38.000 0.022 0.000 1.401 330 I HN 0.677 nan 8.210 nan 0.000 0.491 331 R N 5.082 125.578 120.500 -0.008 0.000 2.142 331 R HA 0.277 4.617 4.340 -0.001 0.000 0.204 331 R C 0.202 176.462 176.300 -0.068 0.000 1.059 331 R CA 0.357 56.444 56.100 -0.023 0.000 1.055 331 R CB 0.605 30.899 30.300 -0.009 0.000 0.976 331 R HN 0.564 nan 8.270 nan 0.000 0.483 332 R N 0.412 120.877 120.500 -0.058 0.000 2.621 332 R HA 0.352 4.691 4.340 -0.001 0.000 0.284 332 R C -1.606 174.664 176.300 -0.050 0.000 0.998 332 R CA -0.871 55.179 56.100 -0.083 0.000 0.895 332 R CB 2.237 32.502 30.300 -0.058 0.000 1.195 332 R HN 0.012 nan 8.270 nan 0.000 0.450 333 I N 1.230 121.765 120.570 -0.058 0.000 2.406 333 I HA 0.588 4.757 4.170 -0.001 0.000 0.290 333 I C -0.362 175.765 176.117 0.018 0.000 0.999 333 I CA -0.134 61.165 61.300 -0.001 0.000 1.124 333 I CB 1.915 39.937 38.000 0.037 0.000 1.289 333 I HN 0.749 nan 8.210 nan 0.000 0.441 334 G N 5.725 114.543 108.800 0.028 0.000 2.730 334 G HA2 0.740 4.700 3.960 -0.001 0.000 0.289 334 G HA3 0.740 4.700 3.960 -0.001 0.000 0.289 334 G C -1.535 173.388 174.900 0.039 0.000 1.341 334 G CA -0.409 44.715 45.100 0.041 0.000 0.932 334 G HN 0.985 nan 8.290 nan 0.000 0.481 335 V N -2.075 117.867 119.914 0.045 0.000 3.007 335 V HA 0.975 5.095 4.120 -0.001 0.000 0.311 335 V C -0.938 175.118 176.094 -0.063 0.000 1.120 335 V CA -1.272 61.014 62.300 -0.024 0.000 0.980 335 V CB 2.047 33.908 31.823 0.062 0.000 1.033 335 V HN 1.019 nan 8.190 nan 0.000 0.429 336 R N 2.428 122.759 120.500 -0.282 0.000 2.651 336 R HA 0.749 5.089 4.340 -0.001 0.000 0.278 336 R C -2.229 173.781 176.300 -0.484 0.000 1.010 336 R CA -0.483 55.499 56.100 -0.197 0.000 0.896 336 R CB 2.182 32.421 30.300 -0.102 0.000 1.211 336 R HN 0.773 nan 8.270 nan 0.000 0.456 337 F N 2.111 122.066 119.950 0.009 0.000 2.496 337 F HA 0.459 4.985 4.527 -0.001 0.000 0.341 337 F C -0.043 175.582 175.800 -0.291 0.000 1.134 337 F CA -0.348 57.620 58.000 -0.053 0.000 0.968 337 F CB 2.234 41.209 39.000 -0.042 0.000 1.205 337 F HN 0.430 nan 8.300 nan 0.000 0.436 338 S N 1.175 116.754 115.700 -0.202 0.000 2.713 338 S HA 0.470 4.940 4.470 -0.001 0.000 0.296 338 S C -0.439 173.855 174.600 -0.510 0.000 1.114 338 S CA -1.357 56.574 58.200 -0.449 0.000 0.997 338 S CB 0.735 63.806 63.200 -0.215 0.000 1.249 338 S HN 0.541 nan 8.310 nan 0.000 0.534 339 K N 0.612 120.785 120.400 -0.379 0.000 3.490 339 K HA -0.173 4.147 4.320 -0.001 0.000 0.273 339 K C -1.098 175.417 176.600 -0.142 0.000 0.916 339 K CA 0.220 56.391 56.287 -0.194 0.000 0.718 339 K CB -1.918 30.548 32.500 -0.057 0.000 1.477 339 K HN 0.310 nan 8.250 nan 0.000 0.452 340 F N 0.662 120.644 119.950 0.054 0.000 2.539 340 F HA 0.101 4.628 4.527 -0.001 0.000 0.340 340 F C 1.778 177.602 175.800 0.039 0.000 1.185 340 F CA -0.541 57.484 58.000 0.041 0.000 1.333 340 F CB 0.273 39.286 39.000 0.022 0.000 1.152 340 F HN 0.083 nan 8.300 nan 0.000 0.602 341 I N 2.399 123.120 120.570 0.252 0.000 2.379 341 I HA 0.037 4.207 4.170 -0.001 0.000 0.290 341 I C 0.980 177.167 176.117 0.117 0.000 1.063 341 I CA -0.010 61.378 61.300 0.148 0.000 1.351 341 I CB 1.145 39.217 38.000 0.120 0.000 1.410 341 I HN 0.650 nan 8.210 nan 0.000 0.505 342 E N 6.373 126.630 120.200 0.095 0.000 2.045 342 E HA 0.350 4.700 4.350 -0.001 0.000 0.195 342 E C 0.049 176.680 176.600 0.051 0.000 0.953 342 E CA 0.699 57.141 56.400 0.069 0.000 0.859 342 E CB 0.618 30.356 29.700 0.065 0.000 0.854 342 E HN 0.706 nan 8.360 nan 0.000 0.471 343 A N 0.000 122.849 122.820 0.048 0.000 2.254 343 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 343 A CA 0.000 nan 52.037 nan 0.000 0.836 343 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486