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 2r8g_1_A 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 I 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 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 4.013 124.641 120.570 0.095 0.000 2.410 2 I HA 0.562 4.733 4.170 0.002 0.000 0.286 2 I C -0.315 175.903 176.117 0.168 0.000 1.009 2 I CA -0.960 60.436 61.300 0.159 0.000 1.111 2 I CB 1.951 40.030 38.000 0.132 0.000 1.262 2 I HN 0.247 nan 8.210 nan 0.000 0.443 3 V N 7.184 127.222 119.914 0.207 0.000 2.459 3 V HA 0.414 4.535 4.120 0.002 0.000 0.295 3 V C -0.307 175.921 176.094 0.224 0.000 1.029 3 V CA -0.648 61.783 62.300 0.219 0.000 0.874 3 V CB 2.337 34.315 31.823 0.257 0.000 0.985 3 V HN 0.495 nan 8.190 nan 0.000 0.438 4 L N 5.480 126.824 121.223 0.202 0.000 2.294 4 L HA 0.593 4.935 4.340 0.002 0.000 0.283 4 L C -1.066 175.896 176.870 0.153 0.000 1.015 4 L CA -0.372 54.556 54.840 0.147 0.000 0.831 4 L CB 0.952 43.052 42.059 0.068 0.000 1.217 4 L HN 0.626 nan 8.230 nan 0.000 0.420 5 F N 5.904 125.833 119.950 -0.035 0.000 2.415 5 F HA 0.626 5.155 4.527 0.003 0.000 0.348 5 F C -0.844 174.845 175.800 -0.186 0.000 1.119 5 F CA -0.531 57.348 58.000 -0.203 0.000 1.069 5 F CB 1.318 40.169 39.000 -0.249 0.000 1.124 5 F HN 0.107 nan 8.300 nan 0.000 0.472 6 V N 5.314 124.657 119.914 -0.952 0.000 2.417 6 V HA 0.328 4.449 4.120 0.002 0.000 0.291 6 V C -1.085 174.399 176.094 -1.017 0.000 1.024 6 V CA -0.667 61.221 62.300 -0.687 0.000 0.861 6 V CB 1.479 33.121 31.823 -0.302 0.000 0.985 6 V HN 0.631 nan 8.190 nan 0.000 0.436 7 D N 3.985 124.014 120.400 -0.618 0.000 2.469 7 D HA 0.431 5.072 4.640 0.002 0.000 0.251 7 D C -0.626 175.603 176.300 -0.118 0.000 1.173 7 D CA -0.460 53.247 54.000 -0.488 0.000 0.882 7 D CB 0.855 41.538 40.800 -0.195 0.000 1.129 7 D HN 0.177 nan 8.370 nan 0.000 0.549 8 F N 1.885 121.661 119.950 -0.289 0.000 2.578 8 F HA 0.135 4.663 4.527 0.002 0.000 0.381 8 F C 1.236 176.978 175.800 -0.097 0.000 1.069 8 F CA -0.667 57.209 58.000 -0.206 0.000 1.231 8 F CB -0.065 38.737 39.000 -0.331 0.000 1.086 8 F HN 0.165 nan 8.300 nan 0.000 0.564 9 D N 3.774 124.218 120.400 0.072 0.000 2.458 9 D HA -0.040 4.601 4.640 0.002 0.000 0.243 9 D C 0.615 176.775 176.300 -0.232 0.000 1.146 9 D CA 0.114 54.114 54.000 0.000 0.000 0.877 9 D CB 0.096 40.884 40.800 -0.019 0.000 1.176 9 D HN 0.642 nan 8.370 nan 0.000 0.461 10 Y N 0.330 120.762 120.300 0.220 0.000 2.933 10 Y HA -0.363 4.189 4.550 0.002 0.000 0.217 10 Y C 0.849 176.823 175.900 0.123 0.000 1.119 10 Y CA -0.351 57.817 58.100 0.112 0.000 0.949 10 Y CB -2.486 36.028 38.460 0.089 0.000 1.159 10 Y HN 0.298 nan 8.280 nan 0.000 0.511 11 F N 1.200 121.091 119.950 -0.097 0.000 2.054 11 F HA -0.399 4.130 4.527 0.002 0.000 0.294 11 F C 2.247 178.042 175.800 -0.007 0.000 1.126 11 F CA 2.419 60.388 58.000 -0.051 0.000 1.226 11 F CB -0.886 38.148 39.000 0.057 0.000 0.947 11 F HN 0.353 nan 8.300 nan 0.000 0.509 12 Y N 0.234 120.239 120.300 -0.492 0.000 2.097 12 Y HA -0.191 4.360 4.550 0.002 0.000 0.282 12 Y C 2.701 178.277 175.900 -0.539 0.000 1.152 12 Y CA 0.861 58.381 58.100 -0.968 0.000 1.136 12 Y CB -1.890 36.090 38.460 -0.800 0.000 0.975 12 Y HN 0.203 nan 8.280 nan 0.000 0.498 13 A N -0.055 122.763 122.820 -0.004 0.000 1.873 13 A HA -0.318 4.004 4.320 0.002 0.000 0.218 13 A C 2.303 179.970 177.584 0.139 0.000 1.193 13 A CA 2.199 54.306 52.037 0.117 0.000 0.629 13 A CB -1.098 18.051 19.000 0.249 0.000 0.826 13 A HN 0.545 nan 8.150 nan 0.000 0.447 14 Q N -0.630 119.250 119.800 0.132 0.000 2.135 14 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 14 Q C 2.076 178.029 176.000 -0.079 0.000 0.981 14 Q CA 1.815 57.617 55.803 -0.001 0.000 0.856 14 Q CB -0.213 28.268 28.738 -0.428 0.000 0.902 14 Q HN 0.490 nan 8.270 nan 0.000 0.425 15 V N 1.007 120.785 119.914 -0.228 0.000 2.358 15 V HA -0.203 3.918 4.120 0.002 0.000 0.246 15 V C 2.125 178.210 176.094 -0.015 0.000 1.047 15 V CA 1.625 63.824 62.300 -0.169 0.000 1.035 15 V CB -0.385 31.266 31.823 -0.287 0.000 0.658 15 V HN 0.324 nan 8.190 nan 0.000 0.452 16 E N -0.178 120.034 120.200 0.020 0.000 2.153 16 E HA -0.234 4.118 4.350 0.002 0.000 0.194 16 E C 2.143 178.778 176.600 0.058 0.000 0.988 16 E CA 1.091 57.540 56.400 0.082 0.000 0.811 16 E CB -0.011 29.750 29.700 0.101 0.000 0.746 16 E HN 0.694 nan 8.360 nan 0.000 0.466 17 E N 0.148 120.382 120.200 0.058 0.000 2.028 17 E HA -0.112 4.239 4.350 0.002 0.000 0.190 17 E C 2.196 178.824 176.600 0.047 0.000 0.984 17 E CA 0.828 57.269 56.400 0.068 0.000 0.800 17 E CB 0.175 29.946 29.700 0.118 0.000 0.758 17 E HN -0.040 nan 8.360 nan 0.000 0.448 18 V N 1.048 120.981 119.914 0.032 0.000 2.324 18 V HA -0.272 3.849 4.120 0.002 0.000 0.250 18 V C 2.207 178.313 176.094 0.020 0.000 1.060 18 V CA 1.395 63.707 62.300 0.019 0.000 1.042 18 V CB -0.340 31.483 31.823 0.000 0.000 0.650 18 V HN 0.301 nan 8.190 nan 0.000 0.450 19 L N 0.094 121.331 121.223 0.024 0.000 2.456 19 L HA 0.052 4.393 4.340 0.002 0.000 0.224 19 L C 1.067 177.952 176.870 0.024 0.000 1.148 19 L CA 1.387 56.241 54.840 0.023 0.000 0.825 19 L CB -0.570 41.506 42.059 0.028 0.000 0.937 19 L HN 0.445 nan 8.230 nan 0.000 0.450 20 N N -1.472 117.245 118.700 0.029 0.000 2.751 20 N HA 0.167 4.909 4.740 0.002 0.000 0.234 20 N C -2.181 173.347 175.510 0.029 0.000 1.403 20 N CA -1.318 51.748 53.050 0.027 0.000 0.747 20 N CB 1.011 39.517 38.487 0.031 0.000 1.326 20 N HN -0.193 nan 8.380 nan 0.000 0.532 21 P HA -0.202 nan 4.420 nan 0.000 0.218 21 P C 1.438 178.753 177.300 0.026 0.000 1.150 21 P CA 1.520 64.636 63.100 0.027 0.000 0.841 21 P CB 0.237 31.950 31.700 0.022 0.000 0.784 22 S N -1.128 114.585 115.700 0.023 0.000 2.419 22 S HA -0.164 4.308 4.470 0.002 0.000 0.235 22 S C 1.855 176.467 174.600 0.021 0.000 1.019 22 S CA 1.062 59.274 58.200 0.020 0.000 0.982 22 S CB -1.548 61.663 63.200 0.018 0.000 0.789 22 S HN 0.121 nan 8.310 nan 0.000 0.490 23 L N 0.405 121.643 121.223 0.025 0.000 2.141 23 L HA 0.094 4.436 4.340 0.002 0.000 0.209 23 L C 1.509 178.395 176.870 0.026 0.000 1.094 23 L CA 0.633 55.487 54.840 0.024 0.000 0.763 23 L CB -0.476 41.601 42.059 0.030 0.000 0.908 23 L HN 0.274 nan 8.230 nan 0.000 0.437 24 K N 0.018 120.440 120.400 0.036 0.000 2.550 24 K HA 0.066 4.387 4.320 0.002 0.000 0.280 24 K C 1.069 177.685 176.600 0.027 0.000 0.987 24 K CA 1.092 57.404 56.287 0.042 0.000 1.048 24 K CB 0.297 32.825 32.500 0.047 0.000 0.879 24 K HN 0.261 nan 8.250 nan 0.000 0.491 25 G N 3.094 111.907 108.800 0.022 0.000 2.358 25 G HA2 -0.267 3.694 3.960 0.002 0.000 0.224 25 G HA3 -0.267 3.694 3.960 0.002 0.000 0.224 25 G C -0.293 174.613 174.900 0.010 0.000 1.073 25 G CA 0.137 45.247 45.100 0.015 0.000 0.635 25 G HN 0.569 nan 8.290 nan 0.000 0.509 26 K N 2.164 122.567 120.400 0.004 0.000 2.107 26 K HA 0.465 4.786 4.320 0.002 0.000 0.251 26 K C -2.536 174.051 176.600 -0.023 0.000 1.012 26 K CA -1.382 54.902 56.287 -0.005 0.000 0.920 26 K CB 1.324 33.817 32.500 -0.011 0.000 1.033 26 K HN 0.153 nan 8.250 nan 0.000 0.478 27 P HA 0.095 nan 4.420 nan 0.000 0.280 27 P C -0.736 176.492 177.300 -0.121 0.000 1.300 27 P CA -0.231 62.837 63.100 -0.054 0.000 0.785 27 P CB 0.654 32.344 31.700 -0.017 0.000 0.874 28 V N 5.027 124.870 119.914 -0.117 0.000 2.435 28 V HA 0.364 4.485 4.120 0.002 0.000 0.290 28 V C 0.359 176.369 176.094 -0.140 0.000 1.030 28 V CA -0.716 61.507 62.300 -0.128 0.000 0.881 28 V CB 2.190 33.984 31.823 -0.048 0.000 0.983 28 V HN 0.258 nan 8.190 nan 0.000 0.445 29 V N 5.009 124.807 119.914 -0.193 0.000 2.443 29 V HA 0.359 4.481 4.120 0.002 0.000 0.293 29 V C -0.208 175.898 176.094 0.019 0.000 1.021 29 V CA -0.634 61.603 62.300 -0.106 0.000 0.848 29 V CB 1.866 33.589 31.823 -0.168 0.000 0.998 29 V HN 0.623 nan 8.190 nan 0.000 0.424 30 V N 4.392 124.339 119.914 0.054 0.000 2.408 30 V HA 0.291 4.412 4.120 0.002 0.000 0.267 30 V C 0.286 176.425 176.094 0.076 0.000 1.047 30 V CA -0.158 62.210 62.300 0.112 0.000 0.937 30 V CB 0.769 32.686 31.823 0.155 0.000 0.999 30 V HN 1.003 nan 8.190 nan 0.000 0.472 31 C N 4.485 123.798 119.300 0.022 0.000 2.401 31 C HA 0.749 5.210 4.460 0.002 0.000 0.356 31 C C 0.264 175.101 174.990 -0.254 0.000 1.192 31 C CA -0.796 58.080 59.018 -0.236 0.000 2.028 31 C CB 1.546 28.863 27.740 -0.706 0.000 2.344 31 C HN 0.583 nan 8.230 nan 0.000 0.525 32 V N 1.904 121.616 119.914 -0.337 0.000 2.327 32 V HA 0.273 4.394 4.120 0.002 0.000 0.272 32 V C -0.860 175.084 176.094 -0.249 0.000 1.019 32 V CA -0.104 62.101 62.300 -0.159 0.000 0.814 32 V CB -0.232 31.566 31.823 -0.043 0.000 1.040 32 V HN 0.688 nan 8.190 nan 0.000 0.440 33 F N 2.794 122.746 119.950 0.003 0.000 2.471 33 F HA 0.174 4.702 4.527 0.002 0.000 0.365 33 F C 1.889 177.653 175.800 -0.060 0.000 1.095 33 F CA 0.169 58.144 58.000 -0.043 0.000 1.174 33 F CB 1.277 40.258 39.000 -0.032 0.000 1.105 33 F HN 0.589 nan 8.300 nan 0.000 0.535 34 S N 1.806 117.516 115.700 0.017 0.000 2.474 34 S HA 0.060 4.532 4.470 0.002 0.000 0.235 34 S C 1.918 176.508 174.600 -0.017 0.000 0.997 34 S CA 0.466 58.648 58.200 -0.030 0.000 0.949 34 S CB -0.548 62.583 63.200 -0.116 0.000 0.766 34 S HN 1.220 nan 8.310 nan 0.000 0.517 35 G N 1.821 110.616 108.800 -0.008 0.000 2.184 35 G HA2 -0.349 3.612 3.960 0.002 0.000 0.264 35 G HA3 -0.349 3.612 3.960 0.002 0.000 0.264 35 G C 1.005 175.884 174.900 -0.036 0.000 0.975 35 G CA 0.526 45.623 45.100 -0.004 0.000 0.642 35 G HN 0.553 nan 8.290 nan 0.000 0.536 36 R N -0.497 119.925 120.500 -0.129 0.000 2.082 36 R HA 0.147 4.488 4.340 0.002 0.000 0.228 36 R C 1.910 178.226 176.300 0.028 0.000 1.140 36 R CA 2.056 58.106 56.100 -0.084 0.000 0.920 36 R CB -0.401 29.794 30.300 -0.175 0.000 0.828 36 R HN 0.739 nan 8.270 nan 0.000 0.430 37 F N -0.397 119.576 119.950 0.039 0.000 3.208 37 F HA 0.507 5.036 4.527 0.002 0.000 0.286 37 F C -0.516 175.304 175.800 0.032 0.000 1.532 37 F CA -1.341 56.675 58.000 0.028 0.000 1.004 37 F CB -0.086 38.926 39.000 0.019 0.000 1.777 37 F HN -0.331 nan 8.300 nan 0.000 0.384 38 E N 0.678 121.230 120.200 0.588 0.000 2.115 38 E HA 0.255 4.606 4.350 0.002 0.000 0.282 38 E C -0.988 175.823 176.600 0.351 0.000 0.987 38 E CA -0.062 56.524 56.400 0.310 0.000 0.797 38 E CB -0.171 29.645 29.700 0.194 0.000 1.086 38 E HN 0.582 nan 8.360 nan 0.000 0.397 39 D N 1.989 122.502 120.400 0.188 0.000 2.981 39 D HA -0.168 4.474 4.640 0.002 0.000 0.223 39 D C -0.795 175.555 176.300 0.083 0.000 1.151 39 D CA 1.216 55.345 54.000 0.215 0.000 0.827 39 D CB -1.701 39.190 40.800 0.150 0.000 1.101 39 D HN 0.451 nan 8.370 nan 0.000 0.426 40 S N -0.583 114.961 115.700 -0.260 0.000 2.548 40 S HA 0.654 5.125 4.470 0.002 0.000 0.277 40 S C 0.850 175.274 174.600 -0.294 0.000 1.315 40 S CA 0.531 58.291 58.200 -0.735 0.000 1.050 40 S CB 2.551 64.775 63.200 -1.627 0.000 0.918 40 S HN 0.861 nan 8.310 nan 0.000 0.497 41 G N 0.931 109.594 108.800 -0.229 0.000 2.320 41 G HA2 0.548 4.510 3.960 0.002 0.000 0.274 41 G HA3 0.548 4.510 3.960 0.002 0.000 0.274 41 G C -0.930 173.885 174.900 -0.142 0.000 1.324 41 G CA -0.232 44.761 45.100 -0.178 0.000 0.957 41 G HN 1.662 nan 8.290 nan 0.000 0.481 42 A N -1.675 121.054 122.820 -0.152 0.000 2.530 42 A HA 0.885 5.206 4.320 0.002 0.000 0.288 42 A C -0.796 176.720 177.584 -0.113 0.000 1.172 42 A CA -0.166 51.810 52.037 -0.102 0.000 0.733 42 A CB 1.526 20.489 19.000 -0.060 0.000 1.320 42 A HN 1.808 nan 8.150 nan 0.000 0.419 43 V N 1.451 121.330 119.914 -0.060 0.000 2.406 43 V HA 0.446 4.567 4.120 0.002 0.000 0.272 43 V C 1.347 177.425 176.094 -0.027 0.000 1.043 43 V CA 0.462 62.740 62.300 -0.037 0.000 0.915 43 V CB 0.602 32.422 31.823 -0.006 0.000 0.988 43 V HN 1.204 nan 8.190 nan 0.000 0.466 44 A N 4.105 126.924 122.820 -0.003 0.000 1.929 44 A HA 0.201 4.522 4.320 0.002 0.000 0.216 44 A C 1.104 178.652 177.584 -0.060 0.000 1.176 44 A CA 1.713 53.761 52.037 0.018 0.000 0.628 44 A CB 0.123 19.221 19.000 0.163 0.000 0.816 44 A HN 0.829 nan 8.150 nan 0.000 0.444 45 T N -4.072 110.457 114.554 -0.041 0.000 2.676 45 T HA 0.522 4.874 4.350 0.002 0.000 0.308 45 T C -1.823 172.850 174.700 -0.044 0.000 1.740 45 T CA 0.178 62.233 62.100 -0.076 0.000 0.982 45 T CB 0.669 69.451 68.868 -0.143 0.000 1.724 45 T HN 1.438 nan 8.240 nan 0.000 0.497 46 A N 1.919 124.696 122.820 -0.071 0.000 2.606 46 A HA 0.785 5.107 4.320 0.002 0.000 0.293 46 A C -0.674 176.812 177.584 -0.163 0.000 1.082 46 A CA -0.707 51.275 52.037 -0.092 0.000 0.685 46 A CB 1.328 20.268 19.000 -0.101 0.000 1.284 46 A HN 1.116 nan 8.150 nan 0.000 0.408 47 N N -0.376 118.197 118.700 -0.213 0.000 2.347 47 N HA 0.268 5.009 4.740 0.002 0.000 0.253 47 N C 0.276 175.513 175.510 -0.455 0.000 1.274 47 N CA -0.062 52.692 53.050 -0.493 0.000 0.941 47 N CB -0.096 38.075 38.487 -0.527 0.000 1.200 47 N HN 0.548 nan 8.380 nan 0.000 0.514 48 Y N -1.012 119.000 120.300 -0.480 0.000 2.274 48 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 48 Y C 1.753 177.542 175.900 -0.185 0.000 1.145 48 Y CA 1.341 59.285 58.100 -0.260 0.000 1.203 48 Y CB -0.260 38.065 38.460 -0.226 0.000 0.984 48 Y HN 0.591 nan 8.280 nan 0.000 0.533 49 E N -0.385 119.783 120.200 -0.052 0.000 2.265 49 E HA -0.151 4.200 4.350 0.002 0.000 0.196 49 E C 2.064 178.710 176.600 0.077 0.000 0.996 49 E CA 1.139 57.543 56.400 0.007 0.000 0.832 49 E CB -0.252 29.454 29.700 0.011 0.000 0.756 49 E HN 0.464 nan 8.360 nan 0.000 0.491 50 A N -0.242 122.577 122.820 -0.001 0.000 2.035 50 A HA 0.162 4.483 4.320 0.002 0.000 0.208 50 A C 1.981 179.573 177.584 0.012 0.000 1.206 50 A CA 0.372 52.450 52.037 0.069 0.000 0.773 50 A CB 0.002 18.985 19.000 -0.028 0.000 0.878 50 A HN 0.028 nan 8.150 nan 0.000 0.469 51 R N 1.617 122.035 120.500 -0.137 0.000 2.105 51 R HA -0.147 4.195 4.340 0.002 0.000 0.239 51 R C 1.974 178.184 176.300 -0.150 0.000 1.135 51 R CA 2.128 58.110 56.100 -0.197 0.000 0.967 51 R CB -0.421 29.615 30.300 -0.442 0.000 0.861 51 R HN 0.636 nan 8.270 nan 0.000 0.442 52 K N -1.351 118.926 120.400 -0.205 0.000 2.442 52 K HA -0.096 4.226 4.320 0.002 0.000 0.198 52 K C 0.528 176.880 176.600 -0.415 0.000 1.042 52 K CA 1.042 57.139 56.287 -0.317 0.000 0.958 52 K CB -0.056 32.191 32.500 -0.422 0.000 0.766 52 K HN 0.156 nan 8.250 nan 0.000 0.474 53 F N 0.653 120.588 119.950 -0.026 0.000 2.641 53 F HA 0.318 4.847 4.527 0.002 0.000 0.302 53 F C 1.429 177.220 175.800 -0.016 0.000 1.098 53 F CA 0.059 58.050 58.000 -0.016 0.000 1.318 53 F CB 0.953 39.945 39.000 -0.012 0.000 1.035 53 F HN 0.318 nan 8.300 nan 0.000 0.551 54 G N -0.199 108.648 108.800 0.077 0.000 2.195 54 G HA2 -0.259 3.702 3.960 0.002 0.000 0.246 54 G HA3 -0.259 3.702 3.960 0.002 0.000 0.246 54 G C 0.110 175.031 174.900 0.035 0.000 0.984 54 G CA 0.010 45.137 45.100 0.046 0.000 0.633 54 G HN 0.083 nan 8.290 nan 0.000 0.525 55 V N 2.929 122.874 119.914 0.052 0.000 2.397 55 V HA 0.478 4.600 4.120 0.002 0.000 0.262 55 V C 0.693 176.775 176.094 -0.021 0.000 1.047 55 V CA 1.100 63.420 62.300 0.033 0.000 1.003 55 V CB 0.358 32.214 31.823 0.054 0.000 1.037 55 V HN 0.722 nan 8.190 nan 0.000 0.480 56 K N 3.921 124.307 120.400 -0.024 0.000 2.466 56 K HA 0.896 5.217 4.320 0.002 0.000 0.260 56 K C -0.461 176.113 176.600 -0.042 0.000 1.011 56 K CA -0.987 55.268 56.287 -0.054 0.000 0.871 56 K CB 1.883 34.347 32.500 -0.059 0.000 1.404 56 K HN 0.436 nan 8.250 nan 0.000 0.450 57 A N 0.228 123.014 122.820 -0.057 0.000 2.546 57 A HA 0.421 4.742 4.320 0.002 0.000 0.243 57 A C 1.162 178.723 177.584 -0.038 0.000 1.063 57 A CA 1.211 53.217 52.037 -0.051 0.000 0.757 57 A CB -1.198 17.760 19.000 -0.070 0.000 0.991 57 A HN 1.264 nan 8.150 nan 0.000 0.503 58 G N 1.711 110.493 108.800 -0.030 0.000 2.493 58 G HA2 -0.203 3.759 3.960 0.002 0.000 0.206 58 G HA3 -0.203 3.759 3.960 0.002 0.000 0.206 58 G C 0.560 175.449 174.900 -0.018 0.000 1.109 58 G CA 0.022 45.108 45.100 -0.024 0.000 0.689 58 G HN 1.935 nan 8.290 nan 0.000 0.516 59 I N 1.338 121.900 120.570 -0.012 0.000 2.993 59 I HA 0.546 4.717 4.170 0.002 0.000 0.286 59 I C -2.177 173.937 176.117 -0.005 0.000 1.215 59 I CA -1.478 59.821 61.300 -0.002 0.000 1.393 59 I CB 0.488 38.493 38.000 0.008 0.000 1.371 59 I HN 0.055 nan 8.210 nan 0.000 0.602 60 P HA 0.234 nan 4.420 nan 0.000 0.272 60 P C 0.595 177.893 177.300 -0.004 0.000 1.223 60 P CA -0.174 62.926 63.100 -0.000 0.000 0.784 60 P CB 0.742 32.460 31.700 0.029 0.000 0.923 61 I N 1.136 121.683 120.570 -0.037 0.000 2.361 61 I HA -0.206 3.965 4.170 0.002 0.000 0.251 61 I C 1.915 178.009 176.117 -0.039 0.000 1.133 61 I CA 1.220 62.484 61.300 -0.061 0.000 1.413 61 I CB -0.366 37.545 38.000 -0.148 0.000 1.073 61 I HN 0.151 nan 8.210 nan 0.000 0.424 62 V N 0.501 120.424 119.914 0.014 0.000 2.407 62 V HA -0.253 3.868 4.120 0.002 0.000 0.248 62 V C 2.383 178.491 176.094 0.023 0.000 1.055 62 V CA 1.783 64.103 62.300 0.034 0.000 1.049 62 V CB -0.574 31.307 31.823 0.096 0.000 0.662 62 V HN 0.352 nan 8.190 nan 0.000 0.455 63 E N 0.135 120.353 120.200 0.030 0.000 2.208 63 E HA -0.022 4.330 4.350 0.002 0.000 0.193 63 E C 2.145 178.773 176.600 0.046 0.000 0.988 63 E CA 1.083 57.502 56.400 0.032 0.000 0.828 63 E CB -0.293 29.425 29.700 0.030 0.000 0.763 63 E HN 0.566 nan 8.360 nan 0.000 0.478 64 A N 0.029 122.885 122.820 0.061 0.000 1.970 64 A HA -0.049 4.272 4.320 0.002 0.000 0.216 64 A C 1.987 179.665 177.584 0.157 0.000 1.170 64 A CA 1.177 53.289 52.037 0.124 0.000 0.645 64 A CB -0.179 18.937 19.000 0.193 0.000 0.816 64 A HN 0.012 nan 8.150 nan 0.000 0.447 65 K N 0.608 121.038 120.400 0.049 0.000 2.148 65 K HA -0.085 4.236 4.320 0.002 0.000 0.204 65 K C 1.963 178.586 176.600 0.039 0.000 1.050 65 K CA 1.669 57.954 56.287 -0.002 0.000 0.942 65 K CB -0.186 32.237 32.500 -0.128 0.000 0.724 65 K HN 0.511 nan 8.250 nan 0.000 0.446 66 K N 0.011 120.429 120.400 0.029 0.000 2.155 66 K HA -0.053 4.268 4.320 0.002 0.000 0.203 66 K C 1.730 178.342 176.600 0.019 0.000 1.052 66 K CA 1.205 57.504 56.287 0.020 0.000 0.948 66 K CB 0.022 32.532 32.500 0.017 0.000 0.728 66 K HN 0.126 nan 8.250 nan 0.000 0.448 67 I N 0.590 121.180 120.570 0.033 0.000 2.429 67 I HA -0.079 4.093 4.170 0.002 0.000 0.247 67 I C 0.717 176.813 176.117 -0.035 0.000 1.099 67 I CA 0.597 61.904 61.300 0.011 0.000 1.422 67 I CB 0.321 38.347 38.000 0.044 0.000 1.112 67 I HN 0.008 nan 8.210 nan 0.000 0.430 68 L N 2.485 123.717 121.223 0.015 0.000 2.556 68 L HA 0.272 4.613 4.340 0.002 0.000 0.243 68 L C -1.624 175.304 176.870 0.097 0.000 1.331 68 L CA -1.110 53.719 54.840 -0.018 0.000 0.927 68 L CB 0.771 42.808 42.059 -0.038 0.000 1.219 68 L HN -0.070 nan 8.230 nan 0.000 0.490 69 P HA -0.177 nan 4.420 nan 0.000 0.218 69 P C 0.341 177.731 177.300 0.149 0.000 1.148 69 P CA 1.383 64.552 63.100 0.114 0.000 0.822 69 P CB 0.153 31.880 31.700 0.045 0.000 0.784 70 N N -0.345 118.398 118.700 0.072 0.000 2.295 70 N HA 0.309 5.050 4.740 0.002 0.000 0.221 70 N C 0.342 175.865 175.510 0.022 0.000 1.129 70 N CA -0.495 52.587 53.050 0.055 0.000 0.836 70 N CB 0.203 38.697 38.487 0.012 0.000 1.040 70 N HN 0.148 nan 8.380 nan 0.000 0.494 71 A N 0.452 123.273 122.820 0.002 0.000 2.279 71 A HA 0.469 4.790 4.320 0.002 0.000 0.303 71 A C 0.286 177.697 177.584 -0.288 0.000 1.108 71 A CA -0.521 51.407 52.037 -0.181 0.000 0.830 71 A CB 0.696 19.512 19.000 -0.306 0.000 1.106 71 A HN 0.049 nan 8.150 nan 0.000 0.493 72 V N 1.409 121.167 119.914 -0.261 0.000 2.508 72 V HA 0.141 4.262 4.120 0.002 0.000 0.281 72 V C -0.977 174.931 176.094 -0.310 0.000 1.041 72 V CA 0.393 62.597 62.300 -0.160 0.000 1.016 72 V CB -0.462 31.323 31.823 -0.064 0.000 0.984 72 V HN 0.640 nan 8.190 nan 0.000 0.478 73 Y N 5.442 125.800 120.300 0.096 0.000 2.464 73 Y HA 0.598 5.149 4.550 0.002 0.000 0.326 73 Y C 0.050 176.068 175.900 0.197 0.000 0.969 73 Y CA -0.512 57.675 58.100 0.146 0.000 1.270 73 Y CB 1.103 39.681 38.460 0.197 0.000 1.103 73 Y HN 0.458 nan 8.280 nan 0.000 0.491 74 L N 6.180 127.570 121.223 0.278 0.000 2.322 74 L HA 0.593 4.934 4.340 0.002 0.000 0.279 74 L C -2.256 174.814 176.870 0.334 0.000 1.036 74 L CA -2.304 52.691 54.840 0.260 0.000 0.807 74 L CB 1.634 43.795 42.059 0.171 0.000 1.226 74 L HN 0.326 nan 8.230 nan 0.000 0.433 75 P HA 0.049 nan 4.420 nan 0.000 0.274 75 P C -0.860 176.584 177.300 0.239 0.000 1.237 75 P CA -0.546 62.796 63.100 0.403 0.000 0.793 75 P CB 1.074 32.961 31.700 0.312 0.000 0.977 76 M N 3.001 122.723 119.600 0.204 0.000 2.200 76 M HA 0.152 4.634 4.480 0.002 0.000 0.355 76 M C 0.111 176.442 176.300 0.051 0.000 1.283 76 M CA 0.116 55.535 55.300 0.198 0.000 1.124 76 M CB 0.209 32.936 32.600 0.212 0.000 1.625 76 M HN 0.227 nan 8.290 nan 0.000 0.463 77 R N 3.950 124.357 120.500 -0.155 0.000 2.505 77 R HA 0.141 4.483 4.340 0.002 0.000 0.284 77 R C 0.399 176.168 176.300 -0.884 0.000 1.324 77 R CA -0.539 55.306 56.100 -0.425 0.000 1.432 77 R CB 0.755 30.813 30.300 -0.403 0.000 1.107 77 R HN 0.652 nan 8.270 nan 0.000 0.587 78 K N 2.099 122.244 120.400 -0.426 0.000 2.044 78 K HA -0.227 4.094 4.320 0.002 0.000 0.210 78 K C 0.946 177.367 176.600 -0.300 0.000 1.049 78 K CA 2.065 58.166 56.287 -0.309 0.000 0.927 78 K CB 0.283 32.754 32.500 -0.049 0.000 0.713 78 K HN 0.377 nan 8.250 nan 0.000 0.443 79 E N -0.061 120.011 120.200 -0.213 0.000 2.048 79 E HA -0.202 4.149 4.350 0.002 0.000 0.202 79 E C 2.038 178.540 176.600 -0.163 0.000 1.021 79 E CA 1.769 58.095 56.400 -0.124 0.000 0.825 79 E CB -0.833 28.825 29.700 -0.070 0.000 0.756 79 E HN 0.099 nan 8.360 nan 0.000 0.454 80 V N 0.711 120.449 119.914 -0.293 0.000 2.231 80 V HA -0.341 3.781 4.120 0.002 0.000 0.250 80 V C 2.161 178.171 176.094 -0.139 0.000 1.058 80 V CA 2.303 64.455 62.300 -0.248 0.000 1.022 80 V CB -0.954 30.658 31.823 -0.352 0.000 0.640 80 V HN 0.233 nan 8.190 nan 0.000 0.445 81 Y N 0.444 120.674 120.300 -0.116 0.000 2.193 81 Y HA -0.292 4.259 4.550 0.002 0.000 0.285 81 Y C 2.634 178.626 175.900 0.152 0.000 1.166 81 Y CA 1.569 59.620 58.100 -0.082 0.000 1.181 81 Y CB -1.332 36.944 38.460 -0.306 0.000 0.976 81 Y HN 0.296 nan 8.280 nan 0.000 0.520 82 Q N 0.675 120.592 119.800 0.194 0.000 2.061 82 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 82 Q C 2.034 178.129 176.000 0.159 0.000 0.984 82 Q CA 2.059 57.973 55.803 0.184 0.000 0.846 82 Q CB -0.384 28.410 28.738 0.095 0.000 0.902 82 Q HN 0.610 nan 8.270 nan 0.000 0.421 83 Q N -1.211 118.651 119.800 0.103 0.000 2.230 83 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 83 Q C 1.968 178.037 176.000 0.115 0.000 0.963 83 Q CA 1.239 57.092 55.803 0.084 0.000 0.866 83 Q CB 0.280 29.042 28.738 0.040 0.000 0.931 83 Q HN 0.271 nan 8.270 nan 0.000 0.452 84 V N -0.162 119.852 119.914 0.166 0.000 2.453 84 V HA -0.206 3.915 4.120 0.002 0.000 0.247 84 V C 2.219 178.469 176.094 0.261 0.000 1.048 84 V CA 1.657 64.070 62.300 0.188 0.000 1.049 84 V CB -0.476 31.470 31.823 0.205 0.000 0.672 84 V HN 0.315 nan 8.190 nan 0.000 0.457 85 S N 1.331 117.266 115.700 0.393 0.000 2.351 85 S HA -0.235 4.236 4.470 0.002 0.000 0.220 85 S C 2.385 177.112 174.600 0.212 0.000 1.035 85 S CA 2.390 60.806 58.200 0.359 0.000 1.031 85 S CB -0.524 62.872 63.200 0.327 0.000 0.928 85 S HN 0.798 nan 8.310 nan 0.000 0.433 86 S N 1.933 117.728 115.700 0.157 0.000 2.387 86 S HA -0.129 4.343 4.470 0.002 0.000 0.230 86 S C 1.975 176.623 174.600 0.081 0.000 1.035 86 S CA 1.056 59.318 58.200 0.103 0.000 1.014 86 S CB -0.737 62.510 63.200 0.077 0.000 0.836 86 S HN 0.587 nan 8.310 nan 0.000 0.466 87 R N 0.878 121.422 120.500 0.074 0.000 2.096 87 R HA 0.089 4.430 4.340 0.002 0.000 0.235 87 R C 2.333 178.653 176.300 0.032 0.000 1.127 87 R CA 1.613 57.740 56.100 0.045 0.000 0.968 87 R CB -0.621 29.701 30.300 0.036 0.000 0.861 87 R HN 0.509 nan 8.270 nan 0.000 0.440 88 I N 0.413 120.999 120.570 0.027 0.000 2.353 88 I HA -0.224 3.947 4.170 0.002 0.000 0.248 88 I C 2.209 178.359 176.117 0.056 0.000 1.119 88 I CA 0.851 62.135 61.300 -0.027 0.000 1.417 88 I CB -0.230 37.635 38.000 -0.226 0.000 1.078 88 I HN 0.100 nan 8.210 nan 0.000 0.421 89 M N 0.517 120.183 119.600 0.109 0.000 2.279 89 M HA -0.151 4.330 4.480 0.002 0.000 0.264 89 M C 1.862 178.208 176.300 0.077 0.000 1.062 89 M CA 1.464 56.829 55.300 0.108 0.000 1.099 89 M CB -1.455 31.201 32.600 0.094 0.000 1.394 89 M HN 0.291 nan 8.290 nan 0.000 0.426 90 N N 0.650 119.385 118.700 0.058 0.000 2.142 90 N HA -0.025 4.716 4.740 0.002 0.000 0.186 90 N C 1.876 177.411 175.510 0.042 0.000 1.023 90 N CA 1.054 54.129 53.050 0.042 0.000 0.852 90 N CB -0.358 38.145 38.487 0.027 0.000 0.998 90 N HN 0.394 nan 8.380 nan 0.000 0.424 91 L N 0.706 121.958 121.223 0.048 0.000 2.191 91 L HA -0.072 4.269 4.340 0.002 0.000 0.212 91 L C 2.062 179.024 176.870 0.154 0.000 1.103 91 L CA 0.636 55.515 54.840 0.065 0.000 0.769 91 L CB -0.395 41.704 42.059 0.066 0.000 0.908 91 L HN 0.123 nan 8.230 nan 0.000 0.438 92 L N -0.805 120.513 121.223 0.159 0.000 2.240 92 L HA -0.064 4.277 4.340 0.002 0.000 0.211 92 L C 2.733 179.724 176.870 0.201 0.000 1.106 92 L CA 0.388 55.367 54.840 0.230 0.000 0.793 92 L CB -0.374 41.766 42.059 0.135 0.000 0.927 92 L HN 0.225 nan 8.230 nan 0.000 0.446 93 R N 0.708 121.271 120.500 0.105 0.000 2.148 93 R HA -0.108 4.233 4.340 0.002 0.000 0.227 93 R C 1.068 177.380 176.300 0.019 0.000 1.103 93 R CA 0.793 56.931 56.100 0.063 0.000 0.983 93 R CB -0.377 29.944 30.300 0.034 0.000 0.874 93 R HN 0.493 nan 8.270 nan 0.000 0.451 94 E N -0.192 119.975 120.200 -0.056 0.000 2.335 94 E HA -0.082 4.270 4.350 0.002 0.000 0.191 94 E C -0.173 176.145 176.600 -0.469 0.000 1.150 94 E CA 0.261 56.513 56.400 -0.246 0.000 1.001 94 E CB 0.085 29.582 29.700 -0.338 0.000 1.127 94 E HN 0.363 nan 8.360 nan 0.000 0.462 95 Y N -1.585 118.723 120.300 0.015 0.000 2.795 95 Y HA 0.226 4.778 4.550 0.002 0.000 0.274 95 Y C 0.180 176.095 175.900 0.024 0.000 1.035 95 Y CA -0.316 57.795 58.100 0.018 0.000 1.252 95 Y CB 1.442 39.911 38.460 0.016 0.000 1.399 95 Y HN -0.089 nan 8.280 nan 0.000 0.579 96 S N -0.832 114.953 115.700 0.142 0.000 2.710 96 S HA 0.276 4.747 4.470 0.002 0.000 0.274 96 S C -0.638 174.006 174.600 0.073 0.000 1.029 96 S CA -0.416 57.846 58.200 0.102 0.000 0.864 96 S CB 0.415 63.685 63.200 0.117 0.000 1.103 96 S HN 0.109 nan 8.310 nan 0.000 0.460 97 E N 1.165 121.400 120.200 0.058 0.000 2.330 97 E HA 0.282 4.633 4.350 0.002 0.000 0.200 97 E C -0.276 176.355 176.600 0.051 0.000 0.922 97 E CA 0.313 56.741 56.400 0.046 0.000 0.935 97 E CB -0.023 29.697 29.700 0.033 0.000 0.917 97 E HN 0.460 nan 8.360 nan 0.000 0.491 98 K N 1.527 121.961 120.400 0.057 0.000 2.110 98 K HA 0.280 4.601 4.320 0.002 0.000 0.260 98 K C -0.559 176.088 176.600 0.078 0.000 1.126 98 K CA 0.075 56.398 56.287 0.059 0.000 1.005 98 K CB 0.110 32.643 32.500 0.055 0.000 1.336 98 K HN 0.131 nan 8.250 nan 0.000 0.369 99 I N 1.031 121.647 120.570 0.077 0.000 2.582 99 I HA 0.206 4.377 4.170 0.002 0.000 0.292 99 I C -1.222 174.952 176.117 0.096 0.000 1.066 99 I CA -0.718 60.639 61.300 0.095 0.000 1.053 99 I CB 1.897 39.947 38.000 0.084 0.000 1.241 99 I HN 0.471 nan 8.210 nan 0.000 0.421 100 E N 7.734 128.016 120.200 0.137 0.000 2.185 100 E HA 0.396 4.748 4.350 0.002 0.000 0.261 100 E C -1.205 175.493 176.600 0.163 0.000 0.879 100 E CA -0.619 55.866 56.400 0.143 0.000 0.756 100 E CB 1.410 31.203 29.700 0.155 0.000 1.152 100 E HN 0.570 nan 8.360 nan 0.000 0.416 101 I N 5.096 125.725 120.570 0.097 0.000 2.241 101 I HA 0.126 4.297 4.170 0.002 0.000 0.294 101 I C 1.239 177.396 176.117 0.066 0.000 1.145 101 I CA -0.108 61.225 61.300 0.055 0.000 1.261 101 I CB 0.756 38.773 38.000 0.028 0.000 1.475 101 I HN 0.687 nan 8.210 nan 0.000 0.533 102 A N 4.597 127.487 122.820 0.117 0.000 1.940 102 A HA -0.088 4.234 4.320 0.002 0.000 0.219 102 A C 1.192 178.806 177.584 0.050 0.000 1.176 102 A CA 1.756 53.874 52.037 0.135 0.000 0.631 102 A CB -0.112 19.062 19.000 0.290 0.000 0.814 102 A HN 0.692 nan 8.150 nan 0.000 0.446 103 S N -3.345 112.344 115.700 -0.018 0.000 2.757 103 S HA 0.432 4.904 4.470 0.002 0.000 0.285 103 S C 0.516 175.059 174.600 -0.094 0.000 1.196 103 S CA 0.066 58.243 58.200 -0.038 0.000 0.856 103 S CB 0.056 63.230 63.200 -0.044 0.000 1.212 103 S HN 0.362 nan 8.310 nan 0.000 0.516 104 I N 1.241 121.781 120.570 -0.049 0.000 2.800 104 I HA -0.092 4.079 4.170 0.002 0.000 0.266 104 I C 0.377 176.317 176.117 -0.294 0.000 1.249 104 I CA 2.065 63.347 61.300 -0.030 0.000 1.458 104 I CB -0.203 37.904 38.000 0.179 0.000 1.093 104 I HN 0.787 nan 8.210 nan 0.000 0.466 105 D N -1.016 119.069 120.400 -0.525 0.000 2.783 105 D HA 0.142 4.783 4.640 0.002 0.000 0.306 105 D C -0.268 175.299 176.300 -1.222 0.000 1.633 105 D CA -0.274 52.996 54.000 -1.216 0.000 0.796 105 D CB -0.302 39.840 40.800 -1.096 0.000 1.230 105 D HN 0.281 nan 8.370 nan 0.000 0.441 106 E N -0.031 119.713 120.200 -0.760 0.000 2.343 106 E HA 0.818 5.169 4.350 0.002 0.000 0.270 106 E C -1.316 174.966 176.600 -0.530 0.000 0.895 106 E CA -1.290 54.713 56.400 -0.661 0.000 0.767 106 E CB 2.529 32.102 29.700 -0.211 0.000 1.248 106 E HN 0.260 nan 8.360 nan 0.000 0.440 107 A N 1.861 124.284 122.820 -0.661 0.000 2.565 107 A HA 0.522 4.843 4.320 0.002 0.000 0.298 107 A C -2.128 175.259 177.584 -0.328 0.000 1.062 107 A CA -0.667 51.182 52.037 -0.313 0.000 0.723 107 A CB 0.615 19.490 19.000 -0.207 0.000 1.282 107 A HN 0.536 nan 8.150 nan 0.000 0.400 108 Y N 1.280 121.624 120.300 0.074 0.000 2.377 108 Y HA 0.684 5.236 4.550 0.002 0.000 0.339 108 Y C 0.069 176.019 175.900 0.083 0.000 1.011 108 Y CA -0.651 57.538 58.100 0.149 0.000 1.093 108 Y CB 1.924 40.500 38.460 0.192 0.000 1.201 108 Y HN 0.574 nan 8.280 nan 0.000 0.455 109 L N 3.220 124.572 121.223 0.216 0.000 2.346 109 L HA 0.378 4.719 4.340 0.002 0.000 0.276 109 L C -0.810 176.152 176.870 0.153 0.000 1.006 109 L CA -0.889 54.041 54.840 0.149 0.000 0.817 109 L CB 1.748 43.866 42.059 0.098 0.000 1.272 109 L HN 0.594 nan 8.230 nan 0.000 0.421 110 D N 4.228 124.704 120.400 0.125 0.000 2.347 110 D HA 0.278 4.920 4.640 0.002 0.000 0.235 110 D C 0.339 176.694 176.300 0.093 0.000 1.149 110 D CA -0.224 53.840 54.000 0.106 0.000 0.850 110 D CB 1.195 42.043 40.800 0.080 0.000 1.061 110 D HN 0.538 nan 8.370 nan 0.000 0.487 111 I N 0.670 121.297 120.570 0.095 0.000 3.833 111 I HA 0.177 4.349 4.170 0.002 0.000 0.328 111 I C 1.008 177.166 176.117 0.069 0.000 1.554 111 I CA -0.543 60.808 61.300 0.085 0.000 1.116 111 I CB 0.434 38.487 38.000 0.089 0.000 1.182 111 I HN -0.033 nan 8.210 nan 0.000 0.459 112 S N 1.967 117.703 115.700 0.061 0.000 2.407 112 S HA -0.193 4.278 4.470 0.002 0.000 0.235 112 S C 1.089 175.706 174.600 0.028 0.000 1.036 112 S CA 2.449 60.673 58.200 0.040 0.000 1.013 112 S CB -0.312 62.907 63.200 0.033 0.000 0.820 112 S HN 0.666 nan 8.310 nan 0.000 0.476 113 D N 1.828 122.249 120.400 0.035 0.000 2.096 113 D HA -0.058 4.583 4.640 0.002 0.000 0.207 113 D C 1.603 177.923 176.300 0.033 0.000 0.976 113 D CA 0.829 54.847 54.000 0.029 0.000 0.875 113 D CB -0.223 40.596 40.800 0.032 0.000 1.009 113 D HN 0.208 nan 8.370 nan 0.000 0.449 114 K N 1.019 121.446 120.400 0.046 0.000 2.678 114 K HA -0.034 4.287 4.320 0.002 0.000 0.195 114 K C 0.198 176.829 176.600 0.051 0.000 1.034 114 K CA 0.442 56.762 56.287 0.053 0.000 0.946 114 K CB -0.972 31.573 32.500 0.076 0.000 0.785 114 K HN 0.188 nan 8.250 nan 0.000 0.492 115 V N -0.953 118.985 119.914 0.039 0.000 3.189 115 V HA 0.440 4.561 4.120 0.002 0.000 0.312 115 V C 0.567 176.665 176.094 0.006 0.000 1.452 115 V CA -0.916 61.403 62.300 0.031 0.000 1.006 115 V CB 1.783 33.633 31.823 0.045 0.000 1.083 115 V HN 0.166 nan 8.190 nan 0.000 0.481 116 R N -0.025 120.464 120.500 -0.019 0.000 2.119 116 R HA 0.100 4.441 4.340 0.002 0.000 0.121 116 R C -1.116 175.121 176.300 -0.104 0.000 0.669 116 R CA 0.716 56.787 56.100 -0.049 0.000 1.447 116 R CB 0.316 30.598 30.300 -0.030 0.000 1.293 116 R HN 1.006 nan 8.270 nan 0.000 0.471 117 D N -1.871 118.461 120.400 -0.113 0.000 2.677 117 D HA 0.043 4.685 4.640 0.002 0.000 0.298 117 D C -0.143 176.075 176.300 -0.137 0.000 1.250 117 D CA -0.584 53.297 54.000 -0.199 0.000 0.888 117 D CB 0.159 40.901 40.800 -0.097 0.000 1.397 117 D HN -0.150 nan 8.370 nan 0.000 0.461 118 Y N -0.061 120.262 120.300 0.039 0.000 2.420 118 Y HA 0.078 4.629 4.550 0.001 0.000 0.292 118 Y C 2.505 178.452 175.900 0.077 0.000 1.119 118 Y CA 0.456 58.593 58.100 0.061 0.000 1.229 118 Y CB -0.333 38.161 38.460 0.056 0.000 1.026 118 Y HN 0.311 nan 8.280 nan 0.000 0.554 119 R N 1.461 122.068 120.500 0.177 0.000 2.096 119 R HA -0.177 4.164 4.340 0.002 0.000 0.235 119 R C 0.900 177.277 176.300 0.127 0.000 1.127 119 R CA 1.728 57.897 56.100 0.114 0.000 0.968 119 R CB -0.198 30.132 30.300 0.051 0.000 0.861 119 R HN 0.417 nan 8.270 nan 0.000 0.440 120 E N -0.875 119.389 120.200 0.108 0.000 2.479 120 E HA 0.076 4.427 4.350 0.002 0.000 0.193 120 E C 1.161 177.830 176.600 0.116 0.000 1.049 120 E CA 0.332 56.790 56.400 0.095 0.000 0.870 120 E CB 0.489 30.225 29.700 0.060 0.000 0.944 120 E HN 0.418 nan 8.360 nan 0.000 0.492 121 A N 0.045 122.965 122.820 0.166 0.000 1.920 121 A HA -0.049 4.272 4.320 0.002 0.000 0.209 121 A C 1.744 179.422 177.584 0.156 0.000 1.229 121 A CA 0.148 52.285 52.037 0.167 0.000 0.671 121 A CB -0.511 18.642 19.000 0.256 0.000 0.886 121 A HN 0.363 nan 8.150 nan 0.000 0.461 122 Y N 1.453 121.797 120.300 0.072 0.000 2.384 122 Y HA -0.218 4.333 4.550 0.002 0.000 0.289 122 Y C 2.043 177.953 175.900 0.017 0.000 1.152 122 Y CA 2.051 60.172 58.100 0.035 0.000 1.258 122 Y CB -0.290 38.191 38.460 0.035 0.000 0.979 122 Y HN 0.467 nan 8.280 nan 0.000 0.549 123 N N -0.767 118.060 118.700 0.211 0.000 2.251 123 N HA -0.126 4.615 4.740 0.002 0.000 0.181 123 N C 1.484 177.014 175.510 0.034 0.000 1.019 123 N CA 0.694 53.823 53.050 0.131 0.000 0.862 123 N CB -0.124 38.434 38.487 0.118 0.000 0.992 123 N HN 0.210 nan 8.380 nan 0.000 0.429 124 L N 0.938 122.171 121.223 0.017 0.000 2.291 124 L HA 0.117 4.458 4.340 0.002 0.000 0.214 124 L C 1.951 178.729 176.870 -0.153 0.000 1.120 124 L CA 1.182 55.991 54.840 -0.051 0.000 0.799 124 L CB -0.880 41.168 42.059 -0.019 0.000 0.925 124 L HN 0.062 nan 8.230 nan 0.000 0.446 125 G N -0.738 107.980 108.800 -0.137 0.000 2.403 125 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 125 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 125 G C 1.555 176.325 174.900 -0.216 0.000 1.154 125 G CA 0.776 45.752 45.100 -0.206 0.000 0.784 125 G HN 0.418 nan 8.290 nan 0.000 0.538 126 L N -0.039 121.076 121.223 -0.180 0.000 2.209 126 L HA 0.097 4.438 4.340 0.002 0.000 0.207 126 L C 2.752 179.570 176.870 -0.087 0.000 1.094 126 L CA 0.570 55.335 54.840 -0.125 0.000 0.790 126 L CB -0.202 41.821 42.059 -0.061 0.000 0.932 126 L HN 0.253 nan 8.230 nan 0.000 0.447 127 E N 0.314 120.465 120.200 -0.082 0.000 2.150 127 E HA -0.175 4.176 4.350 0.002 0.000 0.193 127 E C 2.188 178.721 176.600 -0.112 0.000 0.985 127 E CA 1.084 57.458 56.400 -0.043 0.000 0.814 127 E CB 0.069 29.777 29.700 0.014 0.000 0.752 127 E HN 0.534 nan 8.360 nan 0.000 0.466 128 I N 0.819 121.222 120.570 -0.279 0.000 2.400 128 I HA -0.176 3.996 4.170 0.002 0.000 0.248 128 I C 2.260 178.273 176.117 -0.174 0.000 1.109 128 I CA 0.670 61.758 61.300 -0.352 0.000 1.425 128 I CB -0.126 37.568 38.000 -0.511 0.000 1.094 128 I HN -0.020 nan 8.210 nan 0.000 0.425 129 K N 0.956 121.263 120.400 -0.154 0.000 1.978 129 K HA -0.197 4.124 4.320 0.002 0.000 0.214 129 K C 1.965 178.516 176.600 -0.082 0.000 1.049 129 K CA 1.609 57.826 56.287 -0.116 0.000 0.939 129 K CB -0.379 32.054 32.500 -0.112 0.000 0.721 129 K HN 0.263 nan 8.250 nan 0.000 0.441 130 N N 1.115 119.779 118.700 -0.061 0.000 2.137 130 N HA -0.203 4.538 4.740 0.002 0.000 0.190 130 N C 1.796 177.297 175.510 -0.015 0.000 1.017 130 N CA 1.293 54.324 53.050 -0.031 0.000 0.859 130 N CB -0.040 38.438 38.487 -0.015 0.000 1.002 130 N HN 0.095 nan 8.380 nan 0.000 0.428 131 K N 1.394 121.794 120.400 -0.000 0.000 2.057 131 K HA 0.024 4.345 4.320 0.002 0.000 0.206 131 K C 1.968 178.572 176.600 0.007 0.000 1.050 131 K CA 0.880 57.192 56.287 0.040 0.000 0.935 131 K CB -0.230 32.354 32.500 0.140 0.000 0.715 131 K HN 0.150 nan 8.250 nan 0.000 0.439 132 I N 0.366 120.917 120.570 -0.032 0.000 2.252 132 I HA -0.187 3.985 4.170 0.002 0.000 0.245 132 I C 2.018 178.087 176.117 -0.081 0.000 1.102 132 I CA 0.537 61.790 61.300 -0.078 0.000 1.385 132 I CB -0.302 37.609 38.000 -0.150 0.000 1.064 132 I HN 0.157 nan 8.210 nan 0.000 0.414 133 L N 0.941 122.123 121.223 -0.068 0.000 2.265 133 L HA -0.180 4.161 4.340 0.002 0.000 0.215 133 L C 2.126 178.975 176.870 -0.034 0.000 1.117 133 L CA 1.785 56.593 54.840 -0.054 0.000 0.782 133 L CB -0.669 41.364 42.059 -0.043 0.000 0.914 133 L HN 0.263 nan 8.230 nan 0.000 0.441 134 E N -1.124 119.061 120.200 -0.025 0.000 2.038 134 E HA -0.108 4.243 4.350 0.002 0.000 0.190 134 E C 1.858 178.450 176.600 -0.013 0.000 0.967 134 E CA 0.274 56.667 56.400 -0.012 0.000 0.816 134 E CB 0.080 29.779 29.700 -0.002 0.000 0.784 134 E HN 0.245 nan 8.360 nan 0.000 0.456 135 K N 0.348 120.740 120.400 -0.013 0.000 2.148 135 K HA -0.076 4.245 4.320 0.002 0.000 0.204 135 K C 1.337 177.925 176.600 -0.020 0.000 1.050 135 K CA 0.970 57.250 56.287 -0.013 0.000 0.942 135 K CB 0.184 32.679 32.500 -0.008 0.000 0.724 135 K HN 0.149 nan 8.250 nan 0.000 0.446 136 E N -0.004 120.175 120.200 -0.036 0.000 2.641 136 E HA 0.082 4.433 4.350 0.002 0.000 0.224 136 E C -0.552 176.024 176.600 -0.040 0.000 0.951 136 E CA -0.056 56.321 56.400 -0.039 0.000 1.102 136 E CB 0.699 30.362 29.700 -0.062 0.000 1.091 136 E HN 0.135 nan 8.360 nan 0.000 0.507 137 K N 0.648 121.025 120.400 -0.039 0.000 3.071 137 K HA -0.181 4.140 4.320 0.002 0.000 0.265 137 K C -0.223 176.351 176.600 -0.044 0.000 1.060 137 K CA 0.535 56.803 56.287 -0.031 0.000 0.767 137 K CB -1.462 31.029 32.500 -0.014 0.000 1.241 137 K HN 0.165 nan 8.250 nan 0.000 0.486 138 I N 1.197 121.721 120.570 -0.078 0.000 2.466 138 I HA 0.117 4.288 4.170 0.002 0.000 0.289 138 I C 0.705 176.749 176.117 -0.122 0.000 1.026 138 I CA -0.757 60.481 61.300 -0.104 0.000 1.078 138 I CB 1.967 39.888 38.000 -0.131 0.000 1.249 138 I HN 0.095 nan 8.210 nan 0.000 0.429 139 T N 4.206 118.699 114.554 -0.103 0.000 2.869 139 T HA 0.591 4.942 4.350 0.002 0.000 0.295 139 T C -0.133 174.520 174.700 -0.078 0.000 0.987 139 T CA -0.623 61.428 62.100 -0.082 0.000 1.109 139 T CB 1.395 70.237 68.868 -0.044 0.000 0.932 139 T HN 0.410 nan 8.240 nan 0.000 0.518 140 V N -0.507 119.371 119.914 -0.060 0.000 3.102 140 V HA 0.880 5.002 4.120 0.002 0.000 0.312 140 V C -0.437 175.638 176.094 -0.032 0.000 1.135 140 V CA -0.920 61.371 62.300 -0.014 0.000 1.022 140 V CB 1.981 33.803 31.823 -0.002 0.000 1.056 140 V HN 0.963 nan 8.190 nan 0.000 0.436 141 T N 1.764 116.303 114.554 -0.025 0.000 2.807 141 T HA 0.686 5.037 4.350 0.002 0.000 0.279 141 T C -0.575 174.091 174.700 -0.056 0.000 0.993 141 T CA -0.298 61.783 62.100 -0.031 0.000 0.970 141 T CB 1.478 70.353 68.868 0.011 0.000 0.950 141 T HN 0.732 nan 8.240 nan 0.000 0.441 142 V N 2.411 122.285 119.914 -0.067 0.000 2.547 142 V HA 0.857 4.978 4.120 0.002 0.000 0.299 142 V C 0.571 176.662 176.094 -0.005 0.000 1.040 142 V CA -0.549 61.709 62.300 -0.071 0.000 0.913 142 V CB 1.923 33.670 31.823 -0.127 0.000 0.992 142 V HN 1.029 nan 8.190 nan 0.000 0.449 143 G N 3.903 112.748 108.800 0.074 0.000 2.617 143 G HA2 0.786 4.748 3.960 0.002 0.000 0.306 143 G HA3 0.786 4.748 3.960 0.002 0.000 0.306 143 G C -1.401 173.563 174.900 0.106 0.000 1.360 143 G CA -0.453 44.711 45.100 0.107 0.000 0.983 143 G HN 0.570 nan 8.290 nan 0.000 0.496 144 I N 1.289 121.894 120.570 0.058 0.000 2.534 144 I HA 0.617 4.788 4.170 0.002 0.000 0.288 144 I C -0.033 176.089 176.117 0.008 0.000 1.077 144 I CA -0.440 60.899 61.300 0.066 0.000 1.051 144 I CB 2.308 40.337 38.000 0.049 0.000 1.234 144 I HN 0.578 nan 8.210 nan 0.000 0.425 145 S N 3.285 119.050 115.700 0.108 0.000 2.800 145 S HA 0.368 4.839 4.470 0.002 0.000 0.293 145 S C 0.259 175.007 174.600 0.248 0.000 1.209 145 S CA -0.627 57.636 58.200 0.106 0.000 0.884 145 S CB 1.354 64.647 63.200 0.156 0.000 1.244 145 S HN 0.711 nan 8.310 nan 0.000 0.540 146 K N 0.230 120.779 120.400 0.249 0.000 2.243 146 K HA 0.154 4.476 4.320 0.002 0.000 0.201 146 K C 0.266 177.002 176.600 0.226 0.000 1.051 146 K CA 0.696 57.126 56.287 0.237 0.000 0.970 146 K CB -0.458 32.156 32.500 0.190 0.000 0.755 146 K HN 0.478 nan 8.250 nan 0.000 0.465 147 N N -0.155 118.721 118.700 0.294 0.000 2.509 147 N HA 0.183 4.924 4.740 0.002 0.000 0.280 147 N C -0.245 175.438 175.510 0.289 0.000 1.306 147 N CA -1.100 52.125 53.050 0.291 0.000 0.782 147 N CB 1.355 40.096 38.487 0.425 0.000 1.493 147 N HN -0.246 nan 8.380 nan 0.000 0.498 148 K N -0.371 120.174 120.400 0.241 0.000 2.044 148 K HA -0.111 4.210 4.320 0.002 0.000 0.210 148 K C 1.396 178.064 176.600 0.113 0.000 1.049 148 K CA 1.661 58.034 56.287 0.144 0.000 0.927 148 K CB -0.487 31.837 32.500 -0.293 0.000 0.713 148 K HN 0.329 nan 8.250 nan 0.000 0.443 149 V N 0.799 120.697 119.914 -0.027 0.000 2.332 149 V HA -0.246 3.875 4.120 0.002 0.000 0.248 149 V C 1.969 177.865 176.094 -0.329 0.000 1.055 149 V CA 1.843 63.956 62.300 -0.313 0.000 1.038 149 V CB -0.499 30.892 31.823 -0.720 0.000 0.651 149 V HN 0.217 nan 8.190 nan 0.000 0.450 150 F N -0.094 119.844 119.950 -0.020 0.000 2.367 150 F HA 0.080 4.608 4.527 0.001 0.000 0.298 150 F C 2.348 178.144 175.800 -0.007 0.000 1.094 150 F CA 0.758 58.745 58.000 -0.021 0.000 1.409 150 F CB -0.426 38.576 39.000 0.003 0.000 1.064 150 F HN 0.079 nan 8.300 nan 0.000 0.528 151 A N 0.235 123.176 122.820 0.201 0.000 1.902 151 A HA -0.237 4.085 4.320 0.002 0.000 0.217 151 A C 2.198 179.797 177.584 0.025 0.000 1.181 151 A CA 1.879 54.022 52.037 0.177 0.000 0.623 151 A CB -0.613 18.564 19.000 0.294 0.000 0.818 151 A HN 0.334 nan 8.150 nan 0.000 0.443 152 K N -0.346 119.926 120.400 -0.213 0.000 2.025 152 K HA -0.028 4.293 4.320 0.002 0.000 0.207 152 K C 1.827 178.273 176.600 -0.256 0.000 1.049 152 K CA 1.388 57.293 56.287 -0.637 0.000 0.933 152 K CB -0.313 31.722 32.500 -0.775 0.000 0.714 152 K HN 0.455 nan 8.250 nan 0.000 0.438 153 I N 1.380 121.869 120.570 -0.136 0.000 2.248 153 I HA -0.318 3.853 4.170 0.002 0.000 0.248 153 I C 2.450 178.576 176.117 0.015 0.000 1.107 153 I CA 1.152 62.424 61.300 -0.047 0.000 1.373 153 I CB -0.404 37.602 38.000 0.010 0.000 1.055 153 I HN 0.306 nan 8.210 nan 0.000 0.418 154 A N 0.941 123.788 122.820 0.045 0.000 1.859 154 A HA -0.287 4.034 4.320 0.002 0.000 0.217 154 A C 2.590 180.206 177.584 0.055 0.000 1.198 154 A CA 2.387 54.457 52.037 0.054 0.000 0.629 154 A CB -1.152 17.885 19.000 0.061 0.000 0.830 154 A HN 0.440 nan 8.150 nan 0.000 0.446 155 A N -0.226 122.648 122.820 0.090 0.000 1.892 155 A HA -0.269 4.052 4.320 0.002 0.000 0.218 155 A C 1.774 179.409 177.584 0.084 0.000 1.188 155 A CA 2.256 54.368 52.037 0.125 0.000 0.631 155 A CB -0.920 18.264 19.000 0.307 0.000 0.822 155 A HN 0.503 nan 8.150 nan 0.000 0.447 156 D N -0.529 119.904 120.400 0.055 0.000 2.149 156 D HA -0.193 4.448 4.640 0.002 0.000 0.194 156 D C 1.959 178.283 176.300 0.040 0.000 1.001 156 D CA 1.693 55.718 54.000 0.041 0.000 0.849 156 D CB -0.356 40.447 40.800 0.005 0.000 0.939 156 D HN 0.531 nan 8.370 nan 0.000 0.449 157 M N -0.250 119.370 119.600 0.033 0.000 2.229 157 M HA -0.041 4.441 4.480 0.002 0.000 0.264 157 M C 1.931 178.247 176.300 0.026 0.000 1.063 157 M CA 1.175 56.492 55.300 0.029 0.000 1.114 157 M CB 0.104 32.720 32.600 0.026 0.000 1.387 157 M HN -0.023 nan 8.290 nan 0.000 0.420 158 A N 0.750 123.587 122.820 0.029 0.000 2.238 158 A HA 0.032 4.353 4.320 0.002 0.000 0.210 158 A C 0.809 178.398 177.584 0.009 0.000 1.179 158 A CA -0.101 51.946 52.037 0.017 0.000 0.827 158 A CB -0.372 18.636 19.000 0.014 0.000 0.856 158 A HN 0.479 nan 8.150 nan 0.000 0.488 159 K N 1.143 121.560 120.400 0.029 0.000 2.202 159 K HA 0.453 4.774 4.320 0.002 0.000 0.264 159 K C -2.573 174.014 176.600 -0.021 0.000 1.010 159 K CA -1.309 54.994 56.287 0.028 0.000 0.940 159 K CB 0.315 32.872 32.500 0.095 0.000 0.983 159 K HN 0.051 nan 8.250 nan 0.000 0.475 160 P HA 0.065 nan 4.420 nan 0.000 0.281 160 P C -0.929 176.315 177.300 -0.094 0.000 1.281 160 P CA -0.585 62.438 63.100 -0.129 0.000 0.811 160 P CB 0.281 31.718 31.700 -0.437 0.000 1.154 161 N N -1.121 117.553 118.700 -0.043 0.000 2.696 161 N HA -0.149 4.592 4.740 0.002 0.000 0.271 161 N C -0.219 175.262 175.510 -0.049 0.000 0.997 161 N CA 1.160 54.185 53.050 -0.041 0.000 0.801 161 N CB -1.184 37.281 38.487 -0.036 0.000 0.913 161 N HN 0.792 nan 8.380 nan 0.000 0.557 162 G N 0.060 108.834 108.800 -0.044 0.000 2.949 162 G HA2 0.779 4.740 3.960 0.002 0.000 0.285 162 G HA3 0.779 4.740 3.960 0.002 0.000 0.285 162 G C -1.193 173.667 174.900 -0.067 0.000 1.395 162 G CA -0.583 44.490 45.100 -0.045 0.000 0.901 162 G HN 0.495 nan 8.290 nan 0.000 0.519 163 I N -0.669 119.854 120.570 -0.078 0.000 2.775 163 I HA 0.736 4.907 4.170 0.002 0.000 0.295 163 I C -1.420 174.656 176.117 -0.067 0.000 1.287 163 I CA -0.877 60.338 61.300 -0.142 0.000 1.029 163 I CB 2.266 40.059 38.000 -0.345 0.000 1.282 163 I HN 0.604 nan 8.210 nan 0.000 0.426 164 K N 5.798 126.174 120.400 -0.040 0.000 2.542 164 K HA 0.682 5.004 4.320 0.002 0.000 0.259 164 K C -2.234 174.375 176.600 0.015 0.000 0.932 164 K CA -0.622 55.684 56.287 0.031 0.000 0.820 164 K CB 2.352 34.868 32.500 0.026 0.000 1.345 164 K HN 0.366 nan 8.250 nan 0.000 0.432 165 V N 4.940 124.866 119.914 0.019 0.000 2.448 165 V HA 0.472 4.593 4.120 0.002 0.000 0.295 165 V C -0.315 175.672 176.094 -0.178 0.000 1.025 165 V CA -0.700 61.534 62.300 -0.111 0.000 0.859 165 V CB 1.464 33.213 31.823 -0.122 0.000 0.988 165 V HN 0.674 nan 8.190 nan 0.000 0.431 166 I N 5.289 125.721 120.570 -0.229 0.000 2.388 166 I HA 0.260 4.431 4.170 0.002 0.000 0.281 166 I C 0.608 176.533 176.117 -0.320 0.000 1.046 166 I CA -0.540 60.641 61.300 -0.198 0.000 1.187 166 I CB 1.151 39.093 38.000 -0.096 0.000 1.351 166 I HN 0.786 nan 8.210 nan 0.000 0.472 167 D N 4.517 124.724 120.400 -0.322 0.000 1.509 167 D HA -0.089 4.552 4.640 0.002 0.000 0.326 167 D C 0.356 176.642 176.300 -0.024 0.000 1.143 167 D CA 1.135 55.027 54.000 -0.180 0.000 0.938 167 D CB 0.249 41.067 40.800 0.029 0.000 1.641 167 D HN 0.417 nan 8.370 nan 0.000 0.550 168 D N -2.293 118.117 120.400 0.016 0.000 2.331 168 D HA 0.009 4.650 4.640 0.002 0.000 0.300 168 D C 1.640 177.904 176.300 -0.061 0.000 1.090 168 D CA 0.190 54.170 54.000 -0.034 0.000 0.905 168 D CB -0.092 40.722 40.800 0.023 0.000 1.600 168 D HN 0.489 nan 8.370 nan 0.000 0.511 169 E N 1.316 121.499 120.200 -0.028 0.000 2.097 169 E HA -0.299 4.052 4.350 0.002 0.000 0.196 169 E C 1.667 178.233 176.600 -0.057 0.000 1.000 169 E CA 1.266 57.647 56.400 -0.032 0.000 0.804 169 E CB 0.153 29.844 29.700 -0.015 0.000 0.740 169 E HN 0.285 nan 8.360 nan 0.000 0.454 170 E N -0.323 119.831 120.200 -0.076 0.000 2.230 170 E HA -0.078 4.274 4.350 0.002 0.000 0.192 170 E C 2.077 178.589 176.600 -0.146 0.000 0.987 170 E CA 0.453 56.799 56.400 -0.090 0.000 0.841 170 E CB 0.368 30.019 29.700 -0.082 0.000 0.783 170 E HN 0.175 nan 8.360 nan 0.000 0.481 171 V N 2.031 121.806 119.914 -0.231 0.000 2.469 171 V HA -0.259 3.862 4.120 0.002 0.000 0.251 171 V C 2.316 178.258 176.094 -0.255 0.000 1.064 171 V CA 1.525 63.570 62.300 -0.426 0.000 1.066 171 V CB -0.424 31.049 31.823 -0.583 0.000 0.667 171 V HN 0.186 nan 8.190 nan 0.000 0.461 172 K N 0.886 121.197 120.400 -0.148 0.000 2.026 172 K HA -0.188 4.134 4.320 0.002 0.000 0.208 172 K C 2.233 178.803 176.600 -0.051 0.000 1.048 172 K CA 1.967 58.206 56.287 -0.079 0.000 0.929 172 K CB -0.523 31.945 32.500 -0.054 0.000 0.713 172 K HN 0.651 nan 8.250 nan 0.000 0.439 173 R N 0.988 121.457 120.500 -0.051 0.000 2.148 173 R HA 0.018 4.359 4.340 0.002 0.000 0.223 173 R C 2.296 178.587 176.300 -0.015 0.000 1.088 173 R CA 0.829 56.912 56.100 -0.028 0.000 0.985 173 R CB -0.569 29.715 30.300 -0.026 0.000 0.880 173 R HN 0.059 nan 8.270 nan 0.000 0.451 174 L N 0.899 122.108 121.223 -0.023 0.000 2.093 174 L HA -0.029 4.312 4.340 0.002 0.000 0.208 174 L C 2.370 179.280 176.870 0.066 0.000 1.085 174 L CA 1.010 55.867 54.840 0.028 0.000 0.755 174 L CB -0.266 41.824 42.059 0.052 0.000 0.904 174 L HN 0.196 nan 8.230 nan 0.000 0.435 175 I N -0.451 120.153 120.570 0.055 0.000 3.010 175 I HA -0.245 3.926 4.170 0.002 0.000 0.271 175 I C 2.521 178.660 176.117 0.036 0.000 1.293 175 I CA 1.002 62.346 61.300 0.074 0.000 1.452 175 I CB -0.225 37.810 38.000 0.059 0.000 1.082 175 I HN 0.305 nan 8.210 nan 0.000 0.484 176 R N -0.010 120.503 120.500 0.022 0.000 2.383 176 R HA 0.035 4.377 4.340 0.002 0.000 0.205 176 R C 1.797 178.104 176.300 0.011 0.000 0.875 176 R CA 0.238 56.345 56.100 0.013 0.000 1.039 176 R CB 0.404 30.707 30.300 0.005 0.000 1.267 176 R HN -0.009 nan 8.270 nan 0.000 0.635 177 E N 0.567 120.774 120.200 0.013 0.000 2.276 177 E HA 0.150 4.501 4.350 0.002 0.000 0.193 177 E C 0.032 176.642 176.600 0.016 0.000 0.983 177 E CA 0.077 56.483 56.400 0.011 0.000 0.861 177 E CB 0.359 30.063 29.700 0.006 0.000 0.817 177 E HN 0.154 nan 8.360 nan 0.000 0.485 178 L N 1.594 122.833 121.223 0.027 0.000 2.416 178 L HA 0.050 4.392 4.340 0.002 0.000 0.272 178 L C 0.031 176.910 176.870 0.014 0.000 1.161 178 L CA -0.192 54.665 54.840 0.028 0.000 0.845 178 L CB 0.639 42.730 42.059 0.053 0.000 1.119 178 L HN 0.060 nan 8.230 nan 0.000 0.464 179 D N 3.857 124.261 120.400 0.007 0.000 2.383 179 D HA -0.052 4.589 4.640 0.002 0.000 0.252 179 D C 1.064 177.360 176.300 -0.007 0.000 1.166 179 D CA -0.145 53.855 54.000 -0.000 0.000 0.879 179 D CB 1.267 42.066 40.800 -0.002 0.000 1.164 179 D HN 0.527 nan 8.370 nan 0.000 0.462 180 I N 4.882 125.447 120.570 -0.009 0.000 2.300 180 I HA -0.302 3.869 4.170 0.002 0.000 0.252 180 I C 2.112 178.219 176.117 -0.018 0.000 1.119 180 I CA 1.772 63.062 61.300 -0.016 0.000 1.384 180 I CB -0.100 37.893 38.000 -0.012 0.000 1.062 180 I HN 0.559 nan 8.210 nan 0.000 0.426 181 A N -0.774 122.038 122.820 -0.014 0.000 2.067 181 A HA -0.162 4.159 4.320 0.002 0.000 0.219 181 A C 1.687 179.258 177.584 -0.021 0.000 1.158 181 A CA 1.717 53.744 52.037 -0.016 0.000 0.661 181 A CB -0.583 18.409 19.000 -0.013 0.000 0.801 181 A HN 0.479 nan 8.150 nan 0.000 0.452 182 D N -0.234 120.152 120.400 -0.022 0.000 2.336 182 D HA 0.177 4.818 4.640 0.002 0.000 0.228 182 D C -0.333 175.939 176.300 -0.048 0.000 1.120 182 D CA 0.208 54.191 54.000 -0.027 0.000 0.839 182 D CB 0.324 41.114 40.800 -0.016 0.000 0.932 182 D HN 0.122 nan 8.370 nan 0.000 0.509 183 V N 2.557 122.439 119.914 -0.054 0.000 2.385 183 V HA 0.173 4.294 4.120 0.002 0.000 0.269 183 V C -2.038 174.022 176.094 -0.057 0.000 1.043 183 V CA -1.782 60.467 62.300 -0.085 0.000 0.906 183 V CB 1.355 33.127 31.823 -0.085 0.000 0.995 183 V HN -0.120 nan 8.190 nan 0.000 0.467 184 P HA 0.084 nan 4.420 nan 0.000 0.261 184 P C 1.038 178.312 177.300 -0.045 0.000 1.165 184 P CA 1.777 64.833 63.100 -0.073 0.000 0.759 184 P CB 0.374 32.009 31.700 -0.109 0.000 0.772 185 G N 2.898 111.648 108.800 -0.082 0.000 2.258 185 G HA2 -0.197 3.764 3.960 0.002 0.000 0.233 185 G HA3 -0.197 3.764 3.960 0.002 0.000 0.233 185 G C 0.071 174.921 174.900 -0.084 0.000 1.006 185 G CA -0.488 44.530 45.100 -0.136 0.000 0.620 185 G HN 0.483 nan 8.290 nan 0.000 0.511 186 I N 3.022 123.572 120.570 -0.032 0.000 2.291 186 I HA 0.528 4.699 4.170 0.002 0.000 0.292 186 I C 1.318 177.417 176.117 -0.031 0.000 1.064 186 I CA -0.202 61.087 61.300 -0.019 0.000 1.269 186 I CB 0.113 38.112 38.000 -0.000 0.000 1.418 186 I HN 0.199 nan 8.210 nan 0.000 0.485 187 G N 4.510 113.289 108.800 -0.035 0.000 2.532 187 G HA2 0.129 4.090 3.960 0.002 0.000 0.291 187 G HA3 0.129 4.090 3.960 0.002 0.000 0.291 187 G C 0.733 175.617 174.900 -0.026 0.000 1.349 187 G CA -0.361 44.719 45.100 -0.033 0.000 1.038 187 G HN 0.556 nan 8.290 nan 0.000 0.518 188 N N -1.104 117.581 118.700 -0.024 0.000 2.120 188 N HA -0.091 4.650 4.740 0.002 0.000 0.188 188 N C 2.267 177.766 175.510 -0.019 0.000 1.024 188 N CA 1.058 54.096 53.050 -0.020 0.000 0.852 188 N CB -0.141 38.335 38.487 -0.018 0.000 1.003 188 N HN 0.479 nan 8.380 nan 0.000 0.424 189 I N -0.412 120.145 120.570 -0.022 0.000 2.179 189 I HA -0.256 3.916 4.170 0.002 0.000 0.242 189 I C 1.720 177.824 176.117 -0.022 0.000 1.088 189 I CA 1.136 62.424 61.300 -0.021 0.000 1.357 189 I CB -0.458 37.528 38.000 -0.023 0.000 1.051 189 I HN 0.227 nan 8.210 nan 0.000 0.409 190 T N 0.741 115.281 114.554 -0.024 0.000 2.821 190 T HA -0.083 4.268 4.350 0.002 0.000 0.267 190 T C 2.048 176.738 174.700 -0.017 0.000 1.046 190 T CA 1.205 63.292 62.100 -0.022 0.000 1.139 190 T CB -0.271 68.583 68.868 -0.023 0.000 0.871 190 T HN 0.454 nan 8.240 nan 0.000 0.454 191 A N 1.437 124.247 122.820 -0.016 0.000 1.940 191 A HA -0.137 4.184 4.320 0.002 0.000 0.219 191 A C 2.249 179.825 177.584 -0.013 0.000 1.176 191 A CA 1.745 53.774 52.037 -0.014 0.000 0.631 191 A CB -0.483 18.509 19.000 -0.014 0.000 0.814 191 A HN 0.377 nan 8.150 nan 0.000 0.446 192 E N 0.095 120.286 120.200 -0.014 0.000 2.112 192 E HA -0.042 4.309 4.350 0.002 0.000 0.190 192 E C 1.895 178.486 176.600 -0.015 0.000 0.979 192 E CA 1.186 57.578 56.400 -0.014 0.000 0.814 192 E CB -0.162 29.530 29.700 -0.014 0.000 0.762 192 E HN 0.620 nan 8.360 nan 0.000 0.460 193 K N -0.157 120.233 120.400 -0.017 0.000 2.283 193 K HA -0.032 4.290 4.320 0.002 0.000 0.202 193 K C 1.763 178.352 176.600 -0.019 0.000 1.048 193 K CA 0.698 56.974 56.287 -0.019 0.000 0.948 193 K CB -0.007 32.479 32.500 -0.023 0.000 0.742 193 K HN 0.199 nan 8.250 nan 0.000 0.458 194 L N 0.588 121.802 121.223 -0.016 0.000 2.418 194 L HA -0.049 4.293 4.340 0.002 0.000 0.218 194 L C 2.015 178.878 176.870 -0.012 0.000 1.125 194 L CA 0.457 55.289 54.840 -0.014 0.000 0.835 194 L CB -0.104 41.948 42.059 -0.011 0.000 0.953 194 L HN 0.039 nan 8.230 nan 0.000 0.454 195 K N 0.864 121.257 120.400 -0.011 0.000 2.076 195 K HA -0.064 4.257 4.320 0.002 0.000 0.204 195 K C 1.705 178.300 176.600 -0.010 0.000 1.051 195 K CA 0.940 57.221 56.287 -0.009 0.000 0.949 195 K CB -0.099 32.396 32.500 -0.009 0.000 0.726 195 K HN 0.276 nan 8.250 nan 0.000 0.443 196 K N 0.973 121.366 120.400 -0.012 0.000 2.585 196 K HA 0.007 4.329 4.320 0.002 0.000 0.194 196 K C 1.487 178.079 176.600 -0.013 0.000 1.037 196 K CA 0.510 56.790 56.287 -0.012 0.000 0.964 196 K CB 0.034 32.526 32.500 -0.014 0.000 0.787 196 K HN 0.100 nan 8.250 nan 0.000 0.488 197 L N -1.248 119.967 121.223 -0.013 0.000 2.966 197 L HA 0.204 4.546 4.340 0.002 0.000 0.262 197 L C 0.811 177.676 176.870 -0.009 0.000 1.165 197 L CA -0.023 54.809 54.840 -0.014 0.000 0.978 197 L CB 0.826 42.874 42.059 -0.019 0.000 1.337 197 L HN 0.318 nan 8.230 nan 0.000 0.563 198 G N 1.515 110.311 108.800 -0.008 0.000 2.149 198 G HA2 -0.221 3.740 3.960 0.002 0.000 0.235 198 G HA3 -0.221 3.740 3.960 0.002 0.000 0.235 198 G C 0.018 174.916 174.900 -0.004 0.000 1.018 198 G CA -0.303 44.794 45.100 -0.005 0.000 0.728 198 G HN 0.143 nan 8.290 nan 0.000 0.508 199 I N 0.980 121.547 120.570 -0.005 0.000 2.307 199 I HA 0.321 4.493 4.170 0.002 0.000 0.287 199 I C 0.538 176.652 176.117 -0.004 0.000 1.054 199 I CA -0.512 60.786 61.300 -0.004 0.000 1.218 199 I CB 0.590 38.587 38.000 -0.005 0.000 1.398 199 I HN 0.060 nan 8.210 nan 0.000 0.475 200 N N 4.413 123.111 118.700 -0.003 0.000 2.181 200 N HA 0.107 4.848 4.740 0.002 0.000 0.207 200 N C -0.233 175.275 175.510 -0.002 0.000 1.182 200 N CA 0.138 53.187 53.050 -0.003 0.000 0.893 200 N CB 0.776 39.261 38.487 -0.002 0.000 1.032 200 N HN 0.387 nan 8.380 nan 0.000 0.513 201 K N -0.295 120.104 120.400 -0.001 0.000 2.495 201 K HA 0.326 4.647 4.320 0.002 0.000 0.268 201 K C 0.453 177.053 176.600 -0.000 0.000 1.008 201 K CA -0.657 55.631 56.287 0.002 0.000 0.882 201 K CB 1.066 33.569 32.500 0.006 0.000 1.443 201 K HN -0.173 nan 8.250 nan 0.000 0.447 202 L N 0.746 121.970 121.223 0.001 0.000 2.046 202 L HA -0.165 4.177 4.340 0.002 0.000 0.208 202 L C 2.383 179.255 176.870 0.003 0.000 1.077 202 L CA 1.129 55.966 54.840 -0.006 0.000 0.747 202 L CB -0.326 41.734 42.059 0.001 0.000 0.896 202 L HN 0.518 nan 8.230 nan 0.000 0.432 203 V N 0.405 120.326 119.914 0.011 0.000 2.380 203 V HA -0.326 3.795 4.120 0.002 0.000 0.251 203 V C 1.847 177.948 176.094 0.011 0.000 1.063 203 V CA 2.372 64.680 62.300 0.013 0.000 1.055 203 V CB -0.481 31.349 31.823 0.012 0.000 0.657 203 V HN 0.523 nan 8.190 nan 0.000 0.455 204 D N 0.216 120.621 120.400 0.008 0.000 2.354 204 D HA -0.143 4.498 4.640 0.002 0.000 0.216 204 D C 2.211 178.518 176.300 0.012 0.000 0.970 204 D CA 1.677 55.682 54.000 0.008 0.000 0.905 204 D CB -0.475 40.328 40.800 0.004 0.000 0.903 204 D HN 0.777 nan 8.370 nan 0.000 0.508 205 T N -1.400 113.163 114.554 0.014 0.000 2.951 205 T HA -0.038 4.313 4.350 0.002 0.000 0.268 205 T C 2.194 176.917 174.700 0.039 0.000 1.073 205 T CA 0.348 62.462 62.100 0.024 0.000 1.134 205 T CB -0.414 68.468 68.868 0.024 0.000 0.884 205 T HN 0.159 nan 8.240 nan 0.000 0.479 206 L N 1.122 122.364 121.223 0.032 0.000 2.156 206 L HA 0.082 4.423 4.340 0.002 0.000 0.208 206 L C 2.798 179.688 176.870 0.034 0.000 1.095 206 L CA 0.818 55.680 54.840 0.036 0.000 0.770 206 L CB -0.569 41.505 42.059 0.025 0.000 0.914 206 L HN 0.225 nan 8.230 nan 0.000 0.439 207 S N -0.287 115.428 115.700 0.025 0.000 2.555 207 S HA 0.101 4.572 4.470 0.002 0.000 0.230 207 S C 0.581 175.194 174.600 0.022 0.000 0.978 207 S CA 0.492 58.704 58.200 0.020 0.000 0.934 207 S CB -0.167 63.041 63.200 0.014 0.000 0.766 207 S HN 0.067 nan 8.310 nan 0.000 0.533 208 I N 1.863 122.451 120.570 0.029 0.000 2.493 208 I HA 0.269 4.440 4.170 0.002 0.000 0.298 208 I C -0.125 176.021 176.117 0.049 0.000 0.998 208 I CA -0.992 60.324 61.300 0.027 0.000 1.137 208 I CB 1.181 39.188 38.000 0.012 0.000 1.310 208 I HN -0.151 nan 8.210 nan 0.000 0.445 209 E N 4.205 124.431 120.200 0.043 0.000 2.414 209 E HA -0.066 4.286 4.350 0.002 0.000 0.263 209 E C 0.791 177.447 176.600 0.093 0.000 1.000 209 E CA 0.118 56.561 56.400 0.073 0.000 0.914 209 E CB 0.240 29.970 29.700 0.051 0.000 0.948 209 E HN 0.507 nan 8.360 nan 0.000 0.444 210 F N 3.175 123.128 119.950 0.005 0.000 2.154 210 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 210 F C 1.266 177.070 175.800 0.006 0.000 1.087 210 F CA 1.992 59.995 58.000 0.007 0.000 1.274 210 F CB 0.192 39.197 39.000 0.008 0.000 1.009 210 F HN 0.402 nan 8.300 nan 0.000 0.485 211 D N -0.250 120.120 120.400 -0.051 0.000 2.183 211 D HA -0.147 4.494 4.640 0.002 0.000 0.203 211 D C 2.166 178.370 176.300 -0.161 0.000 0.969 211 D CA 1.059 54.975 54.000 -0.139 0.000 0.842 211 D CB -0.267 40.535 40.800 0.003 0.000 0.957 211 D HN 0.262 nan 8.370 nan 0.000 0.484 212 K N 0.010 120.348 120.400 -0.104 0.000 2.211 212 K HA -0.080 4.241 4.320 0.002 0.000 0.203 212 K C 1.731 178.255 176.600 -0.126 0.000 1.050 212 K CA 0.432 56.667 56.287 -0.086 0.000 0.945 212 K CB 0.044 32.516 32.500 -0.047 0.000 0.732 212 K HN 0.070 nan 8.250 nan 0.000 0.451 213 L N 1.406 122.514 121.223 -0.192 0.000 2.162 213 L HA -0.035 4.307 4.340 0.002 0.000 0.205 213 L C 2.124 178.823 176.870 -0.286 0.000 1.086 213 L CA 1.597 56.310 54.840 -0.211 0.000 0.778 213 L CB -0.313 41.625 42.059 -0.201 0.000 0.928 213 L HN 0.007 nan 8.230 nan 0.000 0.446 214 K N -0.922 119.200 120.400 -0.462 0.000 2.211 214 K HA -0.070 4.251 4.320 0.002 0.000 0.203 214 K C 1.802 178.284 176.600 -0.197 0.000 1.050 214 K CA 1.172 57.220 56.287 -0.398 0.000 0.945 214 K CB -0.301 31.892 32.500 -0.513 0.000 0.732 214 K HN 0.442 nan 8.250 nan 0.000 0.451 215 G N 0.530 109.232 108.800 -0.163 0.000 2.494 215 G HA2 -0.119 3.842 3.960 0.002 0.000 0.216 215 G HA3 -0.119 3.842 3.960 0.002 0.000 0.216 215 G C 1.377 176.231 174.900 -0.078 0.000 1.140 215 G CA 0.018 45.059 45.100 -0.097 0.000 0.801 215 G HN 0.136 nan 8.290 nan 0.000 0.536 216 M N 0.448 119.996 119.600 -0.086 0.000 2.357 216 M HA 0.285 4.766 4.480 0.002 0.000 0.266 216 M C 2.165 178.431 176.300 -0.058 0.000 1.095 216 M CA 0.857 56.119 55.300 -0.063 0.000 1.156 216 M CB -0.148 32.417 32.600 -0.058 0.000 1.365 216 M HN 0.476 nan 8.290 nan 0.000 0.447 217 I N -3.314 117.214 120.570 -0.070 0.000 4.102 217 I HA 0.531 4.703 4.170 0.002 0.000 0.325 217 I C 0.474 176.559 176.117 -0.053 0.000 1.471 217 I CA -0.204 61.064 61.300 -0.053 0.000 1.133 217 I CB 0.046 38.022 38.000 -0.040 0.000 1.184 217 I HN 0.258 nan 8.210 nan 0.000 0.451 218 G N 2.206 110.966 108.800 -0.067 0.000 2.733 218 G HA2 -0.249 3.713 3.960 0.002 0.000 0.686 218 G HA3 -0.249 3.713 3.960 0.002 0.000 0.686 218 G C 0.106 174.976 174.900 -0.051 0.000 1.373 218 G CA 0.267 45.336 45.100 -0.053 0.000 0.838 218 G HN 0.536 nan 8.290 nan 0.000 0.588 219 E N 0.425 120.616 120.200 -0.016 0.000 2.047 219 E HA 0.030 4.381 4.350 0.002 0.000 0.191 219 E C 2.906 179.569 176.600 0.106 0.000 0.987 219 E CA 1.835 58.266 56.400 0.052 0.000 0.799 219 E CB -0.269 29.497 29.700 0.110 0.000 0.752 219 E HN 1.177 nan 8.360 nan 0.000 0.449 220 A N 1.567 124.428 122.820 0.068 0.000 1.869 220 A HA -0.304 4.017 4.320 0.002 0.000 0.218 220 A C 2.164 179.804 177.584 0.094 0.000 1.203 220 A CA 2.238 54.316 52.037 0.069 0.000 0.638 220 A CB -0.686 18.323 19.000 0.014 0.000 0.831 220 A HN 0.237 nan 8.150 nan 0.000 0.450 221 K N -0.769 119.660 120.400 0.049 0.000 2.211 221 K HA 0.013 4.334 4.320 0.002 0.000 0.203 221 K C 2.081 178.778 176.600 0.161 0.000 1.050 221 K CA 0.960 57.295 56.287 0.080 0.000 0.945 221 K CB -0.261 32.243 32.500 0.006 0.000 0.732 221 K HN 0.445 nan 8.250 nan 0.000 0.451 222 A N 1.286 124.174 122.820 0.113 0.000 1.873 222 A HA -0.139 4.183 4.320 0.002 0.000 0.215 222 A C 1.766 179.508 177.584 0.264 0.000 1.186 222 A CA 1.413 53.522 52.037 0.119 0.000 0.616 222 A CB -0.261 18.710 19.000 -0.048 0.000 0.823 222 A HN 0.225 nan 8.150 nan 0.000 0.442 223 K N -1.785 118.804 120.400 0.315 0.000 2.283 223 K HA -0.111 4.210 4.320 0.002 0.000 0.202 223 K C 1.788 178.522 176.600 0.223 0.000 1.048 223 K CA 1.322 57.772 56.287 0.271 0.000 0.948 223 K CB -0.240 32.388 32.500 0.212 0.000 0.742 223 K HN 0.669 nan 8.250 nan 0.000 0.458 224 Y N 1.390 121.742 120.300 0.087 0.000 2.153 224 Y HA -0.109 4.443 4.550 0.003 0.000 0.289 224 Y C 1.768 177.673 175.900 0.008 0.000 1.119 224 Y CA 1.150 59.279 58.100 0.049 0.000 1.116 224 Y CB -0.280 38.180 38.460 -0.001 0.000 1.004 224 Y HN -0.134 nan 8.280 nan 0.000 0.501 225 L N -0.150 121.064 121.223 -0.015 0.000 2.012 225 L HA -0.259 4.082 4.340 0.002 0.000 0.210 225 L C 2.484 179.293 176.870 -0.101 0.000 1.073 225 L CA 1.758 56.508 54.840 -0.151 0.000 0.748 225 L CB -0.673 41.385 42.059 -0.001 0.000 0.891 225 L HN 0.330 nan 8.230 nan 0.000 0.431 226 I N -0.315 120.264 120.570 0.015 0.000 2.127 226 I HA -0.375 3.796 4.170 0.002 0.000 0.241 226 I C 2.894 179.017 176.117 0.010 0.000 1.075 226 I CA 1.768 63.092 61.300 0.040 0.000 1.334 226 I CB -0.391 37.674 38.000 0.108 0.000 1.040 226 I HN 0.382 nan 8.210 nan 0.000 0.405 227 S N 1.420 117.131 115.700 0.018 0.000 2.365 227 S HA -0.235 4.236 4.470 0.002 0.000 0.225 227 S C 2.070 176.686 174.600 0.028 0.000 1.039 227 S CA 1.481 59.707 58.200 0.042 0.000 1.033 227 S CB -0.912 62.354 63.200 0.109 0.000 0.887 227 S HN 0.412 nan 8.310 nan 0.000 0.447 228 L N 1.244 122.409 121.223 -0.096 0.000 2.017 228 L HA -0.051 4.291 4.340 0.002 0.000 0.208 228 L C 3.278 180.154 176.870 0.010 0.000 1.073 228 L CA 1.348 56.120 54.840 -0.113 0.000 0.745 228 L CB -0.914 40.886 42.059 -0.432 0.000 0.894 228 L HN 0.533 nan 8.230 nan 0.000 0.432 229 A N -0.110 122.696 122.820 -0.023 0.000 1.902 229 A HA -0.232 4.089 4.320 0.002 0.000 0.217 229 A C 2.312 179.917 177.584 0.035 0.000 1.181 229 A CA 1.487 53.535 52.037 0.018 0.000 0.623 229 A CB -0.530 18.472 19.000 0.003 0.000 0.818 229 A HN 0.320 nan 8.150 nan 0.000 0.443 230 R N -0.331 120.186 120.500 0.029 0.000 2.346 230 R HA -0.049 4.292 4.340 0.002 0.000 0.199 230 R C -0.192 176.133 176.300 0.042 0.000 1.015 230 R CA 0.732 56.850 56.100 0.030 0.000 1.058 230 R CB -0.362 29.951 30.300 0.023 0.000 0.921 230 R HN 0.414 nan 8.270 nan 0.000 0.475 231 D N 1.523 121.963 120.400 0.067 0.000 2.697 231 D HA -0.195 4.447 4.640 0.002 0.000 0.235 231 D C -0.806 175.548 176.300 0.090 0.000 1.167 231 D CA 1.578 55.635 54.000 0.094 0.000 0.656 231 D CB -0.823 40.009 40.800 0.053 0.000 1.025 231 D HN 0.816 nan 8.370 nan 0.000 0.419 232 E N -0.217 120.044 120.200 0.101 0.000 3.521 232 E HA 0.041 4.392 4.350 0.002 0.000 0.183 232 E C -0.314 176.338 176.600 0.086 0.000 0.981 232 E CA -0.821 55.624 56.400 0.075 0.000 1.349 232 E CB -0.175 29.547 29.700 0.036 0.000 1.102 232 E HN 0.330 nan 8.360 nan 0.000 0.449 233 Y N 1.520 121.830 120.300 0.018 0.000 2.335 233 Y HA 0.391 4.941 4.550 0.001 0.000 0.331 233 Y C -0.210 175.704 175.900 0.024 0.000 1.094 233 Y CA -0.103 57.998 58.100 0.001 0.000 1.253 233 Y CB 1.058 39.490 38.460 -0.046 0.000 1.203 233 Y HN 0.031 nan 8.280 nan 0.000 0.508 234 N N 3.005 121.289 118.700 -0.694 0.000 2.381 234 N HA 0.062 4.803 4.740 0.002 0.000 0.257 234 N C -1.408 173.786 175.510 -0.527 0.000 1.409 234 N CA -0.155 52.612 53.050 -0.472 0.000 0.836 234 N CB 0.219 38.587 38.487 -0.199 0.000 1.384 234 N HN 0.557 nan 8.380 nan 0.000 0.490 235 E N 1.860 121.515 120.200 -0.910 0.000 2.568 235 E HA 0.010 4.361 4.350 0.002 0.000 0.262 235 E C -2.092 174.365 176.600 -0.238 0.000 0.961 235 E CA -0.639 55.501 56.400 -0.433 0.000 0.945 235 E CB 0.191 29.733 29.700 -0.263 0.000 0.924 235 E HN 0.325 nan 8.360 nan 0.000 0.467 236 P HA 0.254 nan 4.420 nan 0.000 0.279 236 P C -0.352 176.909 177.300 -0.064 0.000 1.252 236 P CA -0.608 62.443 63.100 -0.082 0.000 0.811 236 P CB 0.768 32.432 31.700 -0.059 0.000 1.035 237 I N 2.666 123.218 120.570 -0.030 0.000 2.371 237 I HA 0.344 4.515 4.170 0.002 0.000 0.290 237 I C 1.050 177.172 176.117 0.009 0.000 1.028 237 I CA 0.228 61.523 61.300 -0.007 0.000 1.345 237 I CB -0.136 37.893 38.000 0.049 0.000 1.407 237 I HN 0.375 nan 8.210 nan 0.000 0.501 238 R N 3.495 124.002 120.500 0.012 0.000 2.707 238 R HA 0.438 4.779 4.340 0.002 0.000 0.272 238 R C -1.438 174.880 176.300 0.030 0.000 1.011 238 R CA -0.627 55.483 56.100 0.018 0.000 0.893 238 R CB 0.501 30.804 30.300 0.005 0.000 1.233 238 R HN 0.457 nan 8.270 nan 0.000 0.464 239 T N 3.648 118.221 114.554 0.031 0.000 2.751 239 T HA 0.184 4.536 4.350 0.002 0.000 0.279 239 T C 0.382 175.101 174.700 0.033 0.000 0.941 239 T CA 0.016 62.137 62.100 0.036 0.000 1.192 239 T CB -0.195 68.692 68.868 0.032 0.000 0.883 239 T HN 0.220 nan 8.240 nan 0.000 0.534 240 R N 2.080 122.603 120.500 0.038 0.000 2.441 240 R HA 0.537 4.878 4.340 0.002 0.000 0.284 240 R C -0.555 175.769 176.300 0.039 0.000 1.070 240 R CA -0.612 55.509 56.100 0.035 0.000 1.047 240 R CB 0.818 31.141 30.300 0.038 0.000 1.016 240 R HN 0.355 nan 8.270 nan 0.000 0.477 241 V N 3.193 123.131 119.914 0.040 0.000 2.588 241 V HA 0.276 4.397 4.120 0.002 0.000 0.304 241 V C 0.197 176.335 176.094 0.073 0.000 1.042 241 V CA -1.163 61.171 62.300 0.056 0.000 0.877 241 V CB 1.775 33.632 31.823 0.057 0.000 0.996 241 V HN 0.649 nan 8.190 nan 0.000 0.425 242 R N 2.823 123.385 120.500 0.103 0.000 2.486 242 R HA 0.013 4.354 4.340 0.002 0.000 0.304 242 R C 0.715 177.137 176.300 0.203 0.000 0.913 242 R CA 0.578 56.772 56.100 0.157 0.000 1.124 242 R CB 0.161 30.578 30.300 0.194 0.000 0.891 242 R HN 0.711 nan 8.270 nan 0.000 0.410 243 K N 0.264 120.714 120.400 0.083 0.000 2.399 243 K HA 0.050 4.372 4.320 0.002 0.000 0.196 243 K C 0.327 176.727 176.600 -0.332 0.000 1.103 243 K CA 0.373 56.593 56.287 -0.113 0.000 0.986 243 K CB 0.608 33.044 32.500 -0.108 0.000 0.952 243 K HN 0.670 nan 8.250 nan 0.000 0.541 244 S N -0.040 115.631 115.700 -0.048 0.000 2.579 244 S HA 0.594 5.065 4.470 0.002 0.000 0.272 244 S C -1.238 173.498 174.600 0.227 0.000 1.141 244 S CA -0.996 57.208 58.200 0.007 0.000 0.843 244 S CB 1.810 64.959 63.200 -0.084 0.000 1.122 244 S HN -0.101 nan 8.310 nan 0.000 0.468 245 I N 1.098 121.843 120.570 0.291 0.000 2.686 245 I HA 0.885 5.056 4.170 0.002 0.000 0.295 245 I C 0.568 176.778 176.117 0.156 0.000 1.114 245 I CA -0.088 61.345 61.300 0.221 0.000 1.038 245 I CB 1.514 39.652 38.000 0.230 0.000 1.238 245 I HN 1.202 nan 8.210 nan 0.000 0.420 246 G N 4.160 113.019 108.800 0.099 0.000 2.548 246 G HA2 0.727 4.688 3.960 0.002 0.000 0.301 246 G HA3 0.727 4.688 3.960 0.002 0.000 0.301 246 G C -1.780 173.156 174.900 0.061 0.000 1.349 246 G CA -0.748 44.379 45.100 0.046 0.000 0.792 246 G HN 0.589 nan 8.290 nan 0.000 0.481 247 R N -0.871 119.654 120.500 0.042 0.000 2.563 247 R HA 0.599 4.940 4.340 0.002 0.000 0.262 247 R C -1.921 174.406 176.300 0.044 0.000 1.128 247 R CA -0.548 55.588 56.100 0.061 0.000 0.969 247 R CB 1.232 31.591 30.300 0.097 0.000 1.251 247 R HN 0.527 nan 8.270 nan 0.000 0.442 248 I N 5.319 125.913 120.570 0.040 0.000 2.465 248 I HA 0.532 4.703 4.170 0.002 0.000 0.291 248 I C -0.278 175.859 176.117 0.034 0.000 1.014 248 I CA -1.205 60.111 61.300 0.026 0.000 1.093 248 I CB 2.060 40.064 38.000 0.007 0.000 1.267 248 I HN 0.497 nan 8.210 nan 0.000 0.431 249 V N 1.347 121.280 119.914 0.032 0.000 2.960 249 V HA 0.654 4.775 4.120 0.002 0.000 0.315 249 V C -0.152 175.914 176.094 -0.047 0.000 1.087 249 V CA -0.419 61.901 62.300 0.033 0.000 0.982 249 V CB 1.791 33.682 31.823 0.113 0.000 1.039 249 V HN 0.670 nan 8.190 nan 0.000 0.437 250 T N 4.515 119.032 114.554 -0.062 0.000 2.837 250 T HA 0.578 4.930 4.350 0.002 0.000 0.285 250 T C -0.047 174.478 174.700 -0.291 0.000 0.984 250 T CA -0.227 61.788 62.100 -0.143 0.000 1.049 250 T CB 0.969 69.784 68.868 -0.087 0.000 0.947 250 T HN 0.711 nan 8.240 nan 0.000 0.472 251 M N 2.434 121.747 119.600 -0.478 0.000 2.274 251 M HA 0.315 4.796 4.480 0.002 0.000 0.344 251 M C 1.561 177.704 176.300 -0.261 0.000 1.161 251 M CA -0.454 54.361 55.300 -0.808 0.000 1.126 251 M CB 1.046 33.154 32.600 -0.822 0.000 1.522 251 M HN 0.555 nan 8.290 nan 0.000 0.461 252 K N 0.724 121.100 120.400 -0.039 0.000 2.209 252 K HA -0.045 4.276 4.320 0.002 0.000 0.204 252 K C 0.659 177.276 176.600 0.029 0.000 1.048 252 K CA 1.221 57.540 56.287 0.053 0.000 0.940 252 K CB 0.223 32.807 32.500 0.139 0.000 0.729 252 K HN 0.471 nan 8.250 nan 0.000 0.451 253 R N -0.032 120.469 120.500 0.001 0.000 2.739 253 R HA 0.209 4.550 4.340 0.002 0.000 0.271 253 R C -1.482 174.801 176.300 -0.029 0.000 1.010 253 R CA -0.614 55.492 56.100 0.010 0.000 0.897 253 R CB 1.524 31.849 30.300 0.041 0.000 1.236 253 R HN 0.045 nan 8.270 nan 0.000 0.466 254 N N 0.296 118.987 118.700 -0.015 0.000 2.529 254 N HA 0.244 4.985 4.740 0.002 0.000 0.278 254 N C -0.894 174.610 175.510 -0.010 0.000 1.146 254 N CA 0.016 53.050 53.050 -0.026 0.000 0.980 254 N CB 1.605 40.084 38.487 -0.014 0.000 1.124 254 N HN 0.366 nan 8.380 nan 0.000 0.458 255 S N 0.842 116.533 115.700 -0.015 0.000 2.643 255 S HA 0.402 4.873 4.470 0.002 0.000 0.270 255 S C -0.660 173.940 174.600 -0.001 0.000 1.166 255 S CA -0.761 57.440 58.200 0.001 0.000 0.815 255 S CB 1.445 64.656 63.200 0.017 0.000 1.139 255 S HN 0.627 nan 8.310 nan 0.000 0.472 256 R N 0.664 121.167 120.500 0.005 0.000 2.531 256 R HA 0.261 4.602 4.340 0.002 0.000 0.316 256 R C -0.047 176.258 176.300 0.009 0.000 0.955 256 R CA -0.371 55.731 56.100 0.005 0.000 1.120 256 R CB 0.179 30.481 30.300 0.004 0.000 1.361 256 R HN 0.578 nan 8.270 nan 0.000 0.534 257 N N 2.301 121.009 118.700 0.013 0.000 2.420 257 N HA -0.035 4.707 4.740 0.002 0.000 0.262 257 N C 1.009 176.526 175.510 0.011 0.000 1.144 257 N CA 0.014 53.072 53.050 0.013 0.000 0.952 257 N CB 1.242 39.740 38.487 0.017 0.000 1.081 257 N HN 0.036 nan 8.380 nan 0.000 0.480 258 L N 4.673 125.900 121.223 0.006 0.000 2.013 258 L HA -0.131 4.210 4.340 0.002 0.000 0.212 258 L C 1.877 178.734 176.870 -0.023 0.000 1.073 258 L CA 1.879 56.716 54.840 -0.004 0.000 0.753 258 L CB -0.388 41.673 42.059 0.005 0.000 0.890 258 L HN 0.577 nan 8.230 nan 0.000 0.432 259 E N -0.508 119.683 120.200 -0.014 0.000 2.268 259 E HA -0.228 4.123 4.350 0.002 0.000 0.195 259 E C 2.030 178.613 176.600 -0.028 0.000 0.995 259 E CA 0.946 57.330 56.400 -0.027 0.000 0.836 259 E CB -0.002 29.693 29.700 -0.009 0.000 0.763 259 E HN 0.688 nan 8.360 nan 0.000 0.491 260 E N -0.020 120.181 120.200 0.002 0.000 2.299 260 E HA -0.003 4.348 4.350 0.002 0.000 0.193 260 E C 1.839 178.498 176.600 0.098 0.000 0.998 260 E CA 0.175 56.597 56.400 0.038 0.000 0.851 260 E CB 0.253 29.985 29.700 0.053 0.000 0.795 260 E HN 0.189 nan 8.360 nan 0.000 0.492 261 I N 0.177 120.786 120.570 0.065 0.000 2.810 261 I HA -0.099 4.072 4.170 0.002 0.000 0.262 261 I C 2.032 178.160 176.117 0.018 0.000 1.131 261 I CA 0.234 61.607 61.300 0.122 0.000 1.453 261 I CB -0.023 38.002 38.000 0.043 0.000 1.161 261 I HN -0.073 nan 8.210 nan 0.000 0.444 262 K N 1.110 121.409 120.400 -0.169 0.000 2.107 262 K HA -0.220 4.101 4.320 0.002 0.000 0.211 262 K C -0.604 175.626 176.600 -0.617 0.000 1.049 262 K CA 1.919 57.894 56.287 -0.519 0.000 0.927 262 K CB -1.398 30.734 32.500 -0.614 0.000 0.714 262 K HN 0.279 nan 8.250 nan 0.000 0.452 263 P HA -0.159 nan 4.420 nan 0.000 0.216 263 P C 0.852 178.054 177.300 -0.163 0.000 1.150 263 P CA 1.281 64.233 63.100 -0.247 0.000 0.837 263 P CB -0.011 31.503 31.700 -0.310 0.000 0.786 264 Y N -1.171 119.098 120.300 -0.052 0.000 2.220 264 Y HA -0.087 4.465 4.550 0.002 0.000 0.291 264 Y C 2.251 178.164 175.900 0.022 0.000 1.129 264 Y CA 0.705 58.803 58.100 -0.002 0.000 1.161 264 Y CB -1.354 37.098 38.460 -0.014 0.000 0.997 264 Y HN -0.139 nan 8.280 nan 0.000 0.522 265 L N -1.092 120.216 121.223 0.141 0.000 2.046 265 L HA -0.180 4.162 4.340 0.002 0.000 0.208 265 L C 1.879 178.904 176.870 0.258 0.000 1.077 265 L CA 1.729 56.645 54.840 0.127 0.000 0.747 265 L CB -0.829 41.255 42.059 0.042 0.000 0.896 265 L HN 0.038 nan 8.230 nan 0.000 0.432 266 F N 0.193 120.191 119.950 0.080 0.000 2.146 266 F HA -0.062 4.466 4.527 0.002 0.000 0.298 266 F C 2.807 178.639 175.800 0.053 0.000 1.096 266 F CA 1.367 59.398 58.000 0.052 0.000 1.275 266 F CB -1.181 37.957 39.000 0.231 0.000 1.008 266 F HN 0.167 nan 8.300 nan 0.000 0.480 267 R N 0.499 121.163 120.500 0.272 0.000 2.105 267 R HA -0.164 4.177 4.340 0.002 0.000 0.239 267 R C 2.264 178.665 176.300 0.167 0.000 1.135 267 R CA 1.344 57.553 56.100 0.180 0.000 0.967 267 R CB -0.359 30.019 30.300 0.129 0.000 0.861 267 R HN 0.211 nan 8.270 nan 0.000 0.442 268 A N 1.015 123.940 122.820 0.175 0.000 1.902 268 A HA -0.133 4.188 4.320 0.002 0.000 0.217 268 A C 2.136 179.832 177.584 0.187 0.000 1.181 268 A CA 1.345 53.477 52.037 0.157 0.000 0.623 268 A CB -0.440 18.639 19.000 0.131 0.000 0.818 268 A HN 0.343 nan 8.150 nan 0.000 0.443 269 I N -0.967 119.715 120.570 0.187 0.000 2.226 269 I HA -0.240 3.931 4.170 0.002 0.000 0.245 269 I C 2.548 178.825 176.117 0.267 0.000 1.100 269 I CA 1.747 63.196 61.300 0.249 0.000 1.374 269 I CB -0.389 37.616 38.000 0.009 0.000 1.057 269 I HN 0.350 nan 8.210 nan 0.000 0.413 270 E N 1.109 121.403 120.200 0.157 0.000 2.058 270 E HA -0.250 4.101 4.350 0.002 0.000 0.194 270 E C 2.048 178.777 176.600 0.216 0.000 0.997 270 E CA 1.531 58.031 56.400 0.166 0.000 0.801 270 E CB 0.022 29.802 29.700 0.134 0.000 0.746 270 E HN 0.425 nan 8.360 nan 0.000 0.450 271 E N -0.649 119.671 120.200 0.200 0.000 2.107 271 E HA -0.096 4.256 4.350 0.002 0.000 0.191 271 E C 2.130 178.883 176.600 0.255 0.000 0.982 271 E CA 0.988 57.519 56.400 0.217 0.000 0.809 271 E CB 0.058 29.858 29.700 0.168 0.000 0.756 271 E HN 0.117 nan 8.360 nan 0.000 0.459 272 S N 0.390 116.245 115.700 0.258 0.000 2.368 272 S HA -0.158 4.313 4.470 0.002 0.000 0.225 272 S C 1.731 176.400 174.600 0.115 0.000 1.030 272 S CA 1.016 59.362 58.200 0.243 0.000 0.999 272 S CB -0.326 63.130 63.200 0.427 0.000 0.844 272 S HN 0.307 nan 8.310 nan 0.000 0.459 273 Y N 0.046 120.407 120.300 0.102 0.000 2.242 273 Y HA -0.144 4.408 4.550 0.002 0.000 0.291 273 Y C 2.349 178.282 175.900 0.055 0.000 1.137 273 Y CA 1.368 59.463 58.100 -0.009 0.000 1.181 273 Y CB -0.501 37.930 38.460 -0.047 0.000 0.989 273 Y HN 0.302 nan 8.280 nan 0.000 0.527 274 Y N 1.257 121.631 120.300 0.123 0.000 2.165 274 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 274 Y C 2.020 177.931 175.900 0.018 0.000 1.155 274 Y CA 1.692 59.830 58.100 0.064 0.000 1.164 274 Y CB -0.361 38.135 38.460 0.061 0.000 0.978 274 Y HN -0.021 nan 8.280 nan 0.000 0.513 275 K N -0.146 120.227 120.400 -0.045 0.000 2.103 275 K HA -0.103 4.218 4.320 0.002 0.000 0.204 275 K C 2.169 178.658 176.600 -0.185 0.000 1.052 275 K CA 1.275 57.463 56.287 -0.165 0.000 0.945 275 K CB -0.354 32.131 32.500 -0.024 0.000 0.722 275 K HN 0.353 nan 8.250 nan 0.000 0.443 276 L N 1.350 122.464 121.223 -0.180 0.000 2.081 276 L HA -0.204 4.138 4.340 0.002 0.000 0.212 276 L C 0.226 176.937 176.870 -0.265 0.000 1.080 276 L CA 0.865 55.531 54.840 -0.290 0.000 0.754 276 L CB -0.882 40.919 42.059 -0.429 0.000 0.893 276 L HN 0.388 nan 8.230 nan 0.000 0.433 277 D N 0.770 121.052 120.400 -0.197 0.000 3.323 277 D HA -0.261 4.380 4.640 0.002 0.000 0.198 277 D C 0.696 176.906 176.300 -0.151 0.000 1.187 277 D CA 0.684 54.586 54.000 -0.163 0.000 0.932 277 D CB 0.022 40.697 40.800 -0.207 0.000 0.814 277 D HN 0.254 nan 8.370 nan 0.000 0.397 278 K N -0.242 120.090 120.400 -0.114 0.000 3.578 278 K HA -0.232 4.089 4.320 0.002 0.000 0.270 278 K C 0.423 176.938 176.600 -0.142 0.000 1.003 278 K CA 1.335 57.561 56.287 -0.102 0.000 1.128 278 K CB -1.411 31.036 32.500 -0.088 0.000 1.341 278 K HN 0.648 nan 8.250 nan 0.000 0.499 279 R N 1.213 121.566 120.500 -0.245 0.000 2.340 279 R HA 0.284 4.626 4.340 0.002 0.000 0.300 279 R C 0.330 176.463 176.300 -0.278 0.000 1.069 279 R CA -0.385 55.508 56.100 -0.344 0.000 0.984 279 R CB 0.486 30.357 30.300 -0.715 0.000 1.003 279 R HN -0.038 nan 8.270 nan 0.000 0.459 280 I N 6.225 126.720 120.570 -0.126 0.000 2.304 280 I HA 0.254 4.426 4.170 0.002 0.000 0.291 280 I C -2.021 174.163 176.117 0.113 0.000 1.018 280 I CA -3.076 58.210 61.300 -0.025 0.000 1.260 280 I CB 1.076 39.090 38.000 0.022 0.000 1.390 280 I HN 0.380 nan 8.210 nan 0.000 0.475 281 P HA 0.374 nan 4.420 nan 0.000 0.292 281 P C -0.228 177.151 177.300 0.131 0.000 1.283 281 P CA -0.593 62.668 63.100 0.267 0.000 0.835 281 P CB 2.070 33.931 31.700 0.268 0.000 1.017 282 K N 1.032 121.514 120.400 0.136 0.000 2.348 282 K HA 0.311 4.633 4.320 0.002 0.000 0.194 282 K C 0.749 177.451 176.600 0.171 0.000 1.052 282 K CA 0.191 56.539 56.287 0.102 0.000 1.004 282 K CB 0.638 33.195 32.500 0.095 0.000 0.873 282 K HN 0.518 nan 8.250 nan 0.000 0.523 283 A N 1.491 124.424 122.820 0.188 0.000 2.350 283 A HA 0.653 4.975 4.320 0.002 0.000 0.324 283 A C -1.220 176.544 177.584 0.300 0.000 1.118 283 A CA -0.645 51.535 52.037 0.238 0.000 0.783 283 A CB 0.956 20.065 19.000 0.182 0.000 1.236 283 A HN 0.219 nan 8.150 nan 0.000 0.457 284 I N 1.241 121.970 120.570 0.264 0.000 2.582 284 I HA 0.630 4.801 4.170 0.002 0.000 0.292 284 I C -1.501 174.631 176.117 0.025 0.000 1.066 284 I CA -0.565 60.832 61.300 0.161 0.000 1.053 284 I CB 1.849 39.984 38.000 0.224 0.000 1.241 284 I HN 0.855 nan 8.210 nan 0.000 0.421 285 H N 4.579 123.569 119.070 -0.133 0.000 2.717 285 H HA 0.558 5.115 4.556 0.002 0.000 0.366 285 H C -1.141 174.117 175.328 -0.116 0.000 1.132 285 H CA -0.412 55.584 56.048 -0.087 0.000 1.180 285 H CB 2.428 32.138 29.762 -0.086 0.000 1.678 285 H HN 0.218 nan 8.280 nan 0.000 0.537 286 V N 3.959 123.887 119.914 0.023 0.000 2.384 286 V HA 0.325 4.446 4.120 0.002 0.000 0.287 286 V C -0.382 175.725 176.094 0.022 0.000 1.020 286 V CA -0.642 61.662 62.300 0.007 0.000 0.850 286 V CB 1.375 33.208 31.823 0.016 0.000 0.987 286 V HN 0.488 nan 8.190 nan 0.000 0.436 287 V N 3.989 123.907 119.914 0.007 0.000 2.547 287 V HA 0.916 5.037 4.120 0.002 0.000 0.299 287 V C 0.283 176.375 176.094 -0.002 0.000 1.040 287 V CA -0.403 61.900 62.300 0.005 0.000 0.913 287 V CB 1.720 33.538 31.823 -0.007 0.000 0.992 287 V HN 0.989 nan 8.190 nan 0.000 0.449 288 A N 3.398 126.215 122.820 -0.004 0.000 2.449 288 A HA 0.830 5.151 4.320 0.002 0.000 0.302 288 A C -1.213 176.361 177.584 -0.017 0.000 1.048 288 A CA -0.533 51.496 52.037 -0.013 0.000 0.708 288 A CB 2.036 21.030 19.000 -0.010 0.000 1.274 288 A HN 0.630 nan 8.150 nan 0.000 0.410 289 V N 3.027 122.925 119.914 -0.025 0.000 2.311 289 V HA 0.422 4.543 4.120 0.002 0.000 0.275 289 V C 0.932 177.011 176.094 -0.026 0.000 1.022 289 V CA 0.030 62.315 62.300 -0.025 0.000 0.830 289 V CB 0.897 32.703 31.823 -0.029 0.000 1.012 289 V HN 1.132 nan 8.190 nan 0.000 0.452 290 T N 1.133 115.676 114.554 -0.019 0.000 2.701 290 T HA 0.072 4.423 4.350 0.002 0.000 0.303 290 T C 1.323 176.013 174.700 -0.017 0.000 1.030 290 T CA 0.251 62.341 62.100 -0.017 0.000 1.010 290 T CB 0.511 69.372 68.868 -0.011 0.000 1.007 290 T HN 0.854 nan 8.240 nan 0.000 0.532 291 E N 0.342 120.533 120.200 -0.014 0.000 2.333 291 E HA -0.216 4.135 4.350 0.002 0.000 0.200 291 E C 0.204 176.800 176.600 -0.007 0.000 1.010 291 E CA 1.549 57.943 56.400 -0.010 0.000 0.841 291 E CB -0.603 29.093 29.700 -0.006 0.000 0.757 291 E HN 0.908 nan 8.360 nan 0.000 0.508 292 D N 0.031 120.427 120.400 -0.007 0.000 2.980 292 D HA 0.199 4.841 4.640 0.002 0.000 0.333 292 D C -0.258 176.038 176.300 -0.007 0.000 1.356 292 D CA -0.741 53.256 54.000 -0.005 0.000 0.847 292 D CB 0.348 41.145 40.800 -0.004 0.000 1.122 292 D HN -0.004 nan 8.370 nan 0.000 0.475 293 L N -0.060 121.158 121.223 -0.010 0.000 3.851 293 L HA -0.233 4.108 4.340 0.002 0.000 0.438 293 L C -0.621 176.241 176.870 -0.012 0.000 1.171 293 L CA 0.868 55.701 54.840 -0.012 0.000 0.895 293 L CB -1.660 40.393 42.059 -0.010 0.000 1.800 293 L HN 0.419 nan 8.230 nan 0.000 0.960 294 D N -0.632 119.761 120.400 -0.012 0.000 2.217 294 D HA 0.557 5.198 4.640 0.002 0.000 0.243 294 D C 0.232 176.525 176.300 -0.012 0.000 1.054 294 D CA -0.387 53.607 54.000 -0.011 0.000 0.838 294 D CB 0.927 41.722 40.800 -0.009 0.000 1.162 294 D HN 0.141 nan 8.370 nan 0.000 0.472 295 I N 3.421 123.984 120.570 -0.012 0.000 2.352 295 I HA 0.245 4.417 4.170 0.002 0.000 0.290 295 I C -0.423 175.690 176.117 -0.007 0.000 1.036 295 I CA -0.580 60.713 61.300 -0.011 0.000 1.336 295 I CB 1.084 39.075 38.000 -0.014 0.000 1.407 295 I HN 0.031 nan 8.210 nan 0.000 0.497 296 V N 5.416 125.328 119.914 -0.004 0.000 2.604 296 V HA 0.632 4.754 4.120 0.002 0.000 0.305 296 V C -0.195 175.906 176.094 0.012 0.000 1.043 296 V CA -0.419 61.883 62.300 0.003 0.000 0.888 296 V CB 1.968 33.791 31.823 0.001 0.000 0.995 296 V HN 0.873 nan 8.190 nan 0.000 0.429 297 S N 4.870 120.585 115.700 0.024 0.000 2.537 297 S HA 0.840 5.311 4.470 0.002 0.000 0.270 297 S C -1.322 173.309 174.600 0.051 0.000 1.142 297 S CA -1.083 57.146 58.200 0.048 0.000 0.870 297 S CB 2.737 65.984 63.200 0.079 0.000 1.112 297 S HN 0.557 nan 8.310 nan 0.000 0.466 298 R N 0.612 121.130 120.500 0.029 0.000 2.673 298 R HA 0.847 5.188 4.340 0.002 0.000 0.281 298 R C -0.061 176.142 176.300 -0.161 0.000 0.991 298 R CA -0.394 55.687 56.100 -0.032 0.000 0.896 298 R CB 1.828 32.114 30.300 -0.024 0.000 1.201 298 R HN 1.092 nan 8.270 nan 0.000 0.457 299 G N 0.588 109.192 108.800 -0.327 0.000 2.727 299 G HA2 0.706 4.667 3.960 0.002 0.000 0.289 299 G HA3 0.706 4.667 3.960 0.002 0.000 0.289 299 G C -1.377 173.322 174.900 -0.336 0.000 1.418 299 G CA -0.529 44.192 45.100 -0.632 0.000 0.818 299 G HN 0.269 nan 8.290 nan 0.000 0.486 300 R N -0.606 119.756 120.500 -0.230 0.000 2.566 300 R HA 0.514 4.855 4.340 0.002 0.000 0.271 300 R C -1.400 174.935 176.300 0.059 0.000 1.071 300 R CA -0.535 55.516 56.100 -0.082 0.000 0.915 300 R CB 2.358 32.639 30.300 -0.032 0.000 1.228 300 R HN 0.563 nan 8.270 nan 0.000 0.449 301 T N 3.685 118.227 114.554 -0.020 0.000 2.794 301 T HA 0.516 4.867 4.350 0.002 0.000 0.280 301 T C -0.707 173.984 174.700 -0.014 0.000 0.987 301 T CA -0.211 61.941 62.100 0.087 0.000 0.993 301 T CB 0.483 69.377 68.868 0.044 0.000 0.939 301 T HN 0.164 nan 8.240 nan 0.000 0.449 302 F N 2.815 122.725 119.950 -0.067 0.000 2.440 302 F HA 0.429 4.958 4.527 0.002 0.000 0.328 302 F C -1.478 174.256 175.800 -0.110 0.000 1.070 302 F CA -2.443 55.471 58.000 -0.142 0.000 1.011 302 F CB 0.933 39.717 39.000 -0.360 0.000 1.226 302 F HN 0.371 nan 8.300 nan 0.000 0.491 303 P HA -0.039 nan 4.420 nan 0.000 0.225 303 P C -0.396 177.026 177.300 0.203 0.000 1.156 303 P CA 1.222 64.415 63.100 0.155 0.000 0.787 303 P CB 0.025 31.845 31.700 0.200 0.000 0.802 304 H N -2.591 116.589 119.070 0.182 0.000 2.995 304 H HA 0.615 5.172 4.556 0.002 0.000 0.305 304 H C 0.320 175.718 175.328 0.117 0.000 1.510 304 H CA -1.019 55.106 56.048 0.127 0.000 1.376 304 H CB 0.017 29.842 29.762 0.104 0.000 1.918 304 H HN -0.174 nan 8.280 nan 0.000 0.709 305 G N -0.282 108.612 108.800 0.157 0.000 2.616 305 G HA2 0.443 4.404 3.960 0.002 0.000 0.268 305 G HA3 0.443 4.404 3.960 0.002 0.000 0.268 305 G C -0.358 174.531 174.900 -0.019 0.000 1.213 305 G CA -0.762 44.374 45.100 0.060 0.000 0.926 305 G HN 0.509 nan 8.290 nan 0.000 0.523 306 I N 1.254 121.787 120.570 -0.061 0.000 2.382 306 I HA 0.205 4.376 4.170 0.002 0.000 0.285 306 I C 0.686 176.793 176.117 -0.017 0.000 1.007 306 I CA -0.556 60.665 61.300 -0.132 0.000 1.142 306 I CB 1.614 39.491 38.000 -0.206 0.000 1.289 306 I HN 0.538 nan 8.210 nan 0.000 0.453 307 S N 4.585 120.271 115.700 -0.023 0.000 2.593 307 S HA 0.154 4.625 4.470 0.002 0.000 0.269 307 S C 1.108 175.623 174.600 -0.142 0.000 1.334 307 S CA -0.488 57.685 58.200 -0.045 0.000 1.015 307 S CB 1.681 64.861 63.200 -0.034 0.000 0.912 307 S HN 0.726 nan 8.310 nan 0.000 0.541 308 K N 1.181 121.386 120.400 -0.326 0.000 2.044 308 K HA -0.192 4.130 4.320 0.002 0.000 0.210 308 K C 1.794 178.311 176.600 -0.139 0.000 1.049 308 K CA 2.216 58.170 56.287 -0.555 0.000 0.927 308 K CB -0.485 31.684 32.500 -0.552 0.000 0.713 308 K HN 0.747 nan 8.250 nan 0.000 0.443 309 E N -0.356 119.801 120.200 -0.071 0.000 2.118 309 E HA -0.144 4.208 4.350 0.002 0.000 0.195 309 E C 1.980 178.599 176.600 0.031 0.000 0.992 309 E CA 1.887 58.283 56.400 -0.007 0.000 0.804 309 E CB -0.527 29.137 29.700 -0.062 0.000 0.741 309 E HN 0.368 nan 8.360 nan 0.000 0.458 310 T N 0.655 115.203 114.554 -0.009 0.000 2.674 310 T HA -0.198 4.153 4.350 0.002 0.000 0.265 310 T C 1.993 176.701 174.700 0.014 0.000 1.039 310 T CA 1.545 63.639 62.100 -0.010 0.000 1.150 310 T CB -0.575 68.236 68.868 -0.095 0.000 0.864 310 T HN 0.315 nan 8.240 nan 0.000 0.427 311 A N 0.623 123.446 122.820 0.005 0.000 1.903 311 A HA -0.189 4.132 4.320 0.002 0.000 0.219 311 A C 2.080 179.717 177.584 0.088 0.000 1.191 311 A CA 1.853 53.947 52.037 0.093 0.000 0.638 311 A CB -1.278 17.826 19.000 0.173 0.000 0.823 311 A HN 0.557 nan 8.150 nan 0.000 0.451 312 Y N -0.112 120.166 120.300 -0.036 0.000 2.097 312 Y HA -0.222 4.330 4.550 0.002 0.000 0.282 312 Y C 3.249 179.172 175.900 0.037 0.000 1.152 312 Y CA 1.935 59.966 58.100 -0.114 0.000 1.136 312 Y CB -0.674 37.578 38.460 -0.346 0.000 0.975 312 Y HN 0.361 nan 8.280 nan 0.000 0.498 313 S N -0.460 115.364 115.700 0.206 0.000 2.359 313 S HA -0.292 4.179 4.470 0.002 0.000 0.223 313 S C 2.083 176.792 174.600 0.182 0.000 1.039 313 S CA 1.838 60.141 58.200 0.171 0.000 1.042 313 S CB -0.381 62.894 63.200 0.124 0.000 0.915 313 S HN 0.501 nan 8.310 nan 0.000 0.439 314 E N 1.134 121.440 120.200 0.177 0.000 2.077 314 E HA -0.092 4.259 4.350 0.002 0.000 0.193 314 E C 2.262 178.967 176.600 0.175 0.000 0.989 314 E CA 1.757 58.276 56.400 0.199 0.000 0.800 314 E CB -0.473 29.370 29.700 0.239 0.000 0.746 314 E HN 0.654 nan 8.360 nan 0.000 0.452 315 S N -0.555 115.253 115.700 0.179 0.000 2.370 315 S HA -0.189 4.282 4.470 0.002 0.000 0.226 315 S C 2.166 176.867 174.600 0.169 0.000 1.033 315 S CA 1.409 59.708 58.200 0.164 0.000 1.011 315 S CB -0.892 62.422 63.200 0.190 0.000 0.852 315 S HN 0.135 nan 8.310 nan 0.000 0.457 316 V N 2.644 122.693 119.914 0.224 0.000 2.392 316 V HA -0.199 3.922 4.120 0.002 0.000 0.249 316 V C 2.682 178.850 176.094 0.125 0.000 1.059 316 V CA 2.107 64.522 62.300 0.192 0.000 1.051 316 V CB -0.739 31.230 31.823 0.243 0.000 0.658 316 V HN 0.542 nan 8.190 nan 0.000 0.455 317 K N -0.014 120.459 120.400 0.122 0.000 2.001 317 K HA -0.075 4.247 4.320 0.002 0.000 0.208 317 K C 2.118 178.757 176.600 0.066 0.000 1.048 317 K CA 1.307 57.648 56.287 0.090 0.000 0.932 317 K CB -0.386 32.171 32.500 0.095 0.000 0.715 317 K HN 0.338 nan 8.250 nan 0.000 0.437 318 L N 1.041 122.305 121.223 0.068 0.000 2.127 318 L HA -0.197 4.144 4.340 0.002 0.000 0.211 318 L C 2.465 179.356 176.870 0.034 0.000 1.089 318 L CA 0.466 55.330 54.840 0.039 0.000 0.757 318 L CB -0.461 41.617 42.059 0.032 0.000 0.899 318 L HN 0.168 nan 8.230 nan 0.000 0.434 319 L N -0.243 121.009 121.223 0.047 0.000 2.044 319 L HA -0.184 4.157 4.340 0.002 0.000 0.205 319 L C 2.553 179.440 176.870 0.028 0.000 1.075 319 L CA 1.674 56.535 54.840 0.035 0.000 0.747 319 L CB -0.588 41.495 42.059 0.040 0.000 0.903 319 L HN 0.216 nan 8.230 nan 0.000 0.435 320 Q N -0.397 119.425 119.800 0.036 0.000 2.096 320 Q HA -0.292 4.050 4.340 0.002 0.000 0.204 320 Q C 2.281 178.294 176.000 0.022 0.000 0.982 320 Q CA 2.058 57.879 55.803 0.030 0.000 0.850 320 Q CB -0.304 28.456 28.738 0.037 0.000 0.901 320 Q HN 0.483 nan 8.270 nan 0.000 0.422 321 K N 0.776 121.189 120.400 0.022 0.000 2.063 321 K HA -0.160 4.162 4.320 0.002 0.000 0.208 321 K C 1.929 178.535 176.600 0.010 0.000 1.048 321 K CA 1.164 57.459 56.287 0.014 0.000 0.928 321 K CB -0.040 32.465 32.500 0.010 0.000 0.713 321 K HN 0.174 nan 8.250 nan 0.000 0.442 322 I N 0.791 121.368 120.570 0.011 0.000 2.202 322 I HA -0.289 3.882 4.170 0.002 0.000 0.242 322 I C 2.058 178.179 176.117 0.007 0.000 1.091 322 I CA 1.101 62.406 61.300 0.008 0.000 1.368 322 I CB -0.186 37.819 38.000 0.008 0.000 1.058 322 I HN 0.173 nan 8.210 nan 0.000 0.410 323 L N 0.299 121.527 121.223 0.009 0.000 2.201 323 L HA -0.170 4.171 4.340 0.002 0.000 0.212 323 L C 2.423 179.297 176.870 0.007 0.000 1.105 323 L CA 1.159 56.004 54.840 0.007 0.000 0.775 323 L CB -0.569 41.496 42.059 0.009 0.000 0.913 323 L HN 0.272 nan 8.230 nan 0.000 0.440 324 E N 0.088 120.293 120.200 0.009 0.000 2.038 324 E HA -0.230 4.122 4.350 0.002 0.000 0.195 324 E C 1.874 178.477 176.600 0.005 0.000 1.000 324 E CA 1.467 57.872 56.400 0.008 0.000 0.803 324 E CB 0.054 29.759 29.700 0.009 0.000 0.750 324 E HN 0.441 nan 8.360 nan 0.000 0.448 325 E N 1.142 121.344 120.200 0.004 0.000 1.999 325 E HA -0.046 4.305 4.350 0.002 0.000 0.198 325 E C 0.390 176.992 176.600 0.002 0.000 0.960 325 E CA 0.431 56.833 56.400 0.003 0.000 0.870 325 E CB -0.260 29.442 29.700 0.002 0.000 0.827 325 E HN 0.037 nan 8.360 nan 0.000 0.511 326 D N 1.318 121.719 120.400 0.001 0.000 2.533 326 D HA -0.089 4.552 4.640 0.002 0.000 0.236 326 D C 0.482 176.783 176.300 0.001 0.000 1.137 326 D CA 0.265 54.265 54.000 0.000 0.000 0.867 326 D CB 0.531 41.331 40.800 -0.001 0.000 1.170 326 D HN 0.280 nan 8.370 nan 0.000 0.474 327 E N 3.453 123.653 120.200 0.000 0.000 2.476 327 E HA 0.031 4.382 4.350 0.002 0.000 0.196 327 E C 0.184 176.784 176.600 -0.000 0.000 1.029 327 E CA -0.164 56.237 56.400 0.001 0.000 0.896 327 E CB 0.347 30.047 29.700 0.001 0.000 1.012 327 E HN 0.329 nan 8.360 nan 0.000 0.475 328 R N 1.542 122.040 120.500 -0.002 0.000 2.490 328 R HA 0.273 4.614 4.340 0.002 0.000 0.278 328 R C 0.377 176.674 176.300 -0.005 0.000 1.069 328 R CA -0.328 55.770 56.100 -0.003 0.000 1.080 328 R CB 1.109 31.406 30.300 -0.005 0.000 1.030 328 R HN -0.016 nan 8.270 nan 0.000 0.491 329 K N 1.685 122.082 120.400 -0.005 0.000 2.276 329 K HA 0.174 4.496 4.320 0.002 0.000 0.259 329 K C 0.097 176.687 176.600 -0.015 0.000 1.001 329 K CA -0.165 56.117 56.287 -0.008 0.000 0.927 329 K CB 0.480 32.976 32.500 -0.006 0.000 0.969 329 K HN 0.286 nan 8.250 nan 0.000 0.490 330 I N 2.598 123.154 120.570 -0.023 0.000 2.339 330 I HA 0.155 4.326 4.170 0.002 0.000 0.290 330 I C 1.322 177.404 176.117 -0.059 0.000 0.994 330 I CA -0.008 61.270 61.300 -0.036 0.000 1.191 330 I CB 1.357 39.336 38.000 -0.035 0.000 1.343 330 I HN 0.739 nan 8.210 nan 0.000 0.458 331 R N 5.699 126.163 120.500 -0.061 0.000 2.087 331 R HA 0.221 4.562 4.340 0.002 0.000 0.216 331 R C 0.247 176.476 176.300 -0.119 0.000 1.114 331 R CA 0.491 56.543 56.100 -0.079 0.000 1.002 331 R CB 0.630 30.899 30.300 -0.050 0.000 0.903 331 R HN 0.542 nan 8.270 nan 0.000 0.445 332 R N 0.030 120.475 120.500 -0.093 0.000 2.740 332 R HA 0.448 4.790 4.340 0.002 0.000 0.282 332 R C -1.443 174.811 176.300 -0.075 0.000 0.969 332 R CA -0.848 55.193 56.100 -0.098 0.000 0.918 332 R CB 2.192 32.455 30.300 -0.062 0.000 1.175 332 R HN 0.045 nan 8.270 nan 0.000 0.464 333 I N 0.268 120.796 120.570 -0.069 0.000 2.722 333 I HA 0.712 4.884 4.170 0.002 0.000 0.295 333 I C -0.734 175.388 176.117 0.008 0.000 1.161 333 I CA -0.067 61.217 61.300 -0.026 0.000 1.032 333 I CB 2.389 40.377 38.000 -0.019 0.000 1.244 333 I HN 0.759 nan 8.210 nan 0.000 0.421 334 G N 4.807 113.614 108.800 0.012 0.000 2.548 334 G HA2 0.655 4.617 3.960 0.002 0.000 0.301 334 G HA3 0.655 4.617 3.960 0.002 0.000 0.301 334 G C -1.759 173.132 174.900 -0.015 0.000 1.349 334 G CA 0.015 45.125 45.100 0.017 0.000 0.792 334 G HN 1.203 nan 8.290 nan 0.000 0.481 335 V N -2.690 117.192 119.914 -0.054 0.000 3.160 335 V HA 0.979 5.100 4.120 0.002 0.000 0.310 335 V C -0.632 175.299 176.094 -0.272 0.000 1.181 335 V CA -1.233 60.955 62.300 -0.188 0.000 1.047 335 V CB 2.091 33.745 31.823 -0.282 0.000 1.068 335 V HN 1.127 nan 8.190 nan 0.000 0.441 336 R N 1.037 121.267 120.500 -0.450 0.000 2.548 336 R HA 0.643 4.984 4.340 0.002 0.000 0.280 336 R C -2.421 173.559 176.300 -0.533 0.000 1.061 336 R CA -0.506 55.377 56.100 -0.361 0.000 0.915 336 R CB 2.000 32.196 30.300 -0.174 0.000 1.210 336 R HN 0.723 nan 8.270 nan 0.000 0.442 337 F N 2.328 122.313 119.950 0.057 0.000 2.444 337 F HA 0.464 4.992 4.527 0.002 0.000 0.342 337 F C 0.352 176.154 175.800 0.004 0.000 1.121 337 F CA -0.253 57.792 58.000 0.074 0.000 0.997 337 F CB 2.221 41.266 39.000 0.074 0.000 1.130 337 F HN 0.567 nan 8.300 nan 0.000 0.454 338 S N 0.864 116.585 115.700 0.035 0.000 2.811 338 S HA 0.653 5.125 4.470 0.002 0.000 0.311 338 S C -0.822 173.566 174.600 -0.353 0.000 1.152 338 S CA -1.284 56.703 58.200 -0.356 0.000 0.864 338 S CB 1.667 64.723 63.200 -0.240 0.000 1.226 338 S HN 0.581 nan 8.310 nan 0.000 0.541 339 K N 0.387 120.514 120.400 -0.455 0.000 3.393 339 K HA -0.131 4.190 4.320 0.002 0.000 0.272 339 K C -1.183 175.356 176.600 -0.102 0.000 1.004 339 K CA 0.213 56.367 56.287 -0.222 0.000 0.764 339 K CB -1.952 30.514 32.500 -0.057 0.000 1.373 339 K HN 0.429 nan 8.250 nan 0.000 0.458 340 F N 0.880 120.847 119.950 0.028 0.000 2.496 340 F HA 0.190 4.719 4.527 0.002 0.000 0.344 340 F C 1.907 177.716 175.800 0.015 0.000 1.155 340 F CA -0.828 57.179 58.000 0.012 0.000 1.302 340 F CB 0.178 39.178 39.000 -0.000 0.000 1.159 340 F HN 0.048 nan 8.300 nan 0.000 0.595 341 I N 0.000 120.703 120.570 0.222 0.000 2.984 341 I HA 0.000 4.171 4.170 0.002 0.000 0.288 341 I CA 0.000 61.376 61.300 0.126 0.000 1.566 341 I CB 0.000 38.055 38.000 0.092 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494