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 2uvv_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 REIGVRFSKF IEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 I N 4.738 125.352 120.570 0.074 0.000 2.418 2 I HA 0.609 4.780 4.170 0.002 0.000 0.287 2 I C -1.071 175.155 176.117 0.182 0.000 1.008 2 I CA -1.030 60.361 61.300 0.153 0.000 1.104 2 I CB 2.084 40.149 38.000 0.109 0.000 1.264 2 I HN 0.460 nan 8.210 nan 0.000 0.438 3 V N 7.207 127.262 119.914 0.234 0.000 2.459 3 V HA 0.445 4.566 4.120 0.002 0.000 0.295 3 V C -0.374 175.871 176.094 0.252 0.000 1.029 3 V CA -0.655 61.788 62.300 0.237 0.000 0.874 3 V CB 2.251 34.227 31.823 0.256 0.000 0.985 3 V HN 0.496 nan 8.190 nan 0.000 0.438 4 L N 5.392 126.754 121.223 0.232 0.000 2.325 4 L HA 0.657 4.999 4.340 0.002 0.000 0.281 4 L C -1.236 175.761 176.870 0.211 0.000 1.004 4 L CA -0.432 54.518 54.840 0.184 0.000 0.823 4 L CB 1.260 43.384 42.059 0.108 0.000 1.236 4 L HN 0.643 nan 8.230 nan 0.000 0.415 5 F N 5.790 125.736 119.950 -0.006 0.000 2.443 5 F HA 0.706 5.235 4.527 0.003 0.000 0.335 5 F C -1.095 174.600 175.800 -0.175 0.000 1.104 5 F CA -0.582 57.317 58.000 -0.169 0.000 1.013 5 F CB 1.615 40.484 39.000 -0.218 0.000 1.136 5 F HN 0.111 nan 8.300 nan 0.000 0.470 6 V N 5.054 124.451 119.914 -0.862 0.000 2.540 6 V HA 0.375 4.496 4.120 0.002 0.000 0.302 6 V C -1.282 174.152 176.094 -1.099 0.000 1.035 6 V CA -0.682 61.199 62.300 -0.699 0.000 0.873 6 V CB 1.644 33.273 31.823 -0.323 0.000 0.992 6 V HN 0.693 nan 8.190 nan 0.000 0.428 7 D N 3.678 123.632 120.400 -0.744 0.000 2.542 7 D HA 0.402 5.043 4.640 0.002 0.000 0.252 7 D C -0.715 175.457 176.300 -0.213 0.000 1.222 7 D CA -0.446 53.167 54.000 -0.644 0.000 0.895 7 D CB 1.127 41.655 40.800 -0.453 0.000 1.207 7 D HN 0.136 nan 8.370 nan 0.000 0.558 8 F N 1.706 121.453 119.950 -0.338 0.000 2.572 8 F HA 0.151 4.679 4.527 0.002 0.000 0.370 8 F C 1.270 177.022 175.800 -0.081 0.000 1.103 8 F CA -0.490 57.358 58.000 -0.254 0.000 1.286 8 F CB 0.118 38.814 39.000 -0.505 0.000 1.105 8 F HN 0.163 nan 8.300 nan 0.000 0.583 9 D N 2.673 123.175 120.400 0.170 0.000 2.350 9 D HA 0.037 4.678 4.640 0.002 0.000 0.249 9 D C 0.430 176.820 176.300 0.149 0.000 1.119 9 D CA -0.057 54.088 54.000 0.241 0.000 0.886 9 D CB 0.150 41.136 40.800 0.310 0.000 1.195 9 D HN 0.638 nan 8.370 nan 0.000 0.437 10 Y N -0.001 120.445 120.300 0.243 0.000 2.922 10 Y HA -0.371 4.180 4.550 0.002 0.000 0.220 10 Y C 0.871 176.853 175.900 0.136 0.000 1.086 10 Y CA -0.461 57.718 58.100 0.131 0.000 0.937 10 Y CB -2.218 36.315 38.460 0.122 0.000 1.125 10 Y HN 0.269 nan 8.280 nan 0.000 0.514 11 F N 1.451 121.329 119.950 -0.120 0.000 2.054 11 F HA -0.393 4.136 4.527 0.002 0.000 0.294 11 F C 2.231 177.967 175.800 -0.107 0.000 1.126 11 F CA 2.324 60.265 58.000 -0.099 0.000 1.226 11 F CB -0.943 38.101 39.000 0.073 0.000 0.947 11 F HN 0.383 nan 8.300 nan 0.000 0.509 12 Y N 0.063 120.038 120.300 -0.541 0.000 2.165 12 Y HA -0.133 4.418 4.550 0.002 0.000 0.286 12 Y C 2.640 178.110 175.900 -0.717 0.000 1.155 12 Y CA 0.799 58.256 58.100 -1.070 0.000 1.164 12 Y CB -1.905 36.060 38.460 -0.825 0.000 0.978 12 Y HN 0.194 nan 8.280 nan 0.000 0.513 13 A N -0.260 122.473 122.820 -0.145 0.000 1.898 13 A HA -0.232 4.089 4.320 0.002 0.000 0.216 13 A C 2.305 179.862 177.584 -0.045 0.000 1.181 13 A CA 1.669 53.708 52.037 0.002 0.000 0.620 13 A CB -0.792 18.347 19.000 0.231 0.000 0.819 13 A HN 0.505 nan 8.150 nan 0.000 0.442 14 Q N -0.331 119.291 119.800 -0.296 0.000 2.167 14 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 14 Q C 1.884 177.730 176.000 -0.258 0.000 0.970 14 Q CA 1.512 57.067 55.803 -0.414 0.000 0.855 14 Q CB -0.124 28.055 28.738 -0.932 0.000 0.911 14 Q HN 0.424 nan 8.270 nan 0.000 0.438 15 V N 1.332 121.027 119.914 -0.366 0.000 2.358 15 V HA -0.213 3.908 4.120 0.002 0.000 0.246 15 V C 2.136 178.161 176.094 -0.114 0.000 1.047 15 V CA 1.726 63.860 62.300 -0.276 0.000 1.035 15 V CB -0.421 31.151 31.823 -0.418 0.000 0.658 15 V HN 0.359 nan 8.190 nan 0.000 0.452 16 E N 0.082 120.222 120.200 -0.100 0.000 2.153 16 E HA -0.226 4.125 4.350 0.002 0.000 0.194 16 E C 2.168 178.773 176.600 0.010 0.000 0.988 16 E CA 1.178 57.581 56.400 0.004 0.000 0.811 16 E CB -0.141 29.576 29.700 0.027 0.000 0.746 16 E HN 0.709 nan 8.360 nan 0.000 0.466 17 E N 0.284 120.488 120.200 0.006 0.000 2.107 17 E HA -0.090 4.261 4.350 0.002 0.000 0.191 17 E C 2.229 178.838 176.600 0.015 0.000 0.982 17 E CA 0.730 57.150 56.400 0.032 0.000 0.809 17 E CB 0.124 29.870 29.700 0.078 0.000 0.756 17 E HN 0.021 nan 8.360 nan 0.000 0.459 18 V N 1.124 121.032 119.914 -0.011 0.000 2.343 18 V HA -0.222 3.899 4.120 0.002 0.000 0.247 18 V C 2.043 178.135 176.094 -0.003 0.000 1.051 18 V CA 1.248 63.540 62.300 -0.012 0.000 1.036 18 V CB -0.245 31.558 31.823 -0.034 0.000 0.654 18 V HN 0.211 nan 8.190 nan 0.000 0.451 19 L N -0.197 121.026 121.223 0.000 0.000 2.376 19 L HA 0.097 4.438 4.340 0.002 0.000 0.219 19 L C 1.114 177.992 176.870 0.013 0.000 1.133 19 L CA 1.378 56.223 54.840 0.008 0.000 0.816 19 L CB -0.868 41.200 42.059 0.016 0.000 0.933 19 L HN 0.482 nan 8.230 nan 0.000 0.449 20 N N -1.286 117.424 118.700 0.016 0.000 2.722 20 N HA 0.155 4.896 4.740 0.002 0.000 0.242 20 N C -2.207 173.316 175.510 0.022 0.000 1.398 20 N CA -0.866 52.195 53.050 0.019 0.000 0.755 20 N CB 1.161 39.662 38.487 0.024 0.000 1.268 20 N HN -0.202 nan 8.380 nan 0.000 0.522 21 P HA -0.181 nan 4.420 nan 0.000 0.220 21 P C 1.379 178.694 177.300 0.024 0.000 1.144 21 P CA 1.142 64.255 63.100 0.023 0.000 0.800 21 P CB 0.174 31.885 31.700 0.018 0.000 0.772 22 S N -1.120 114.593 115.700 0.021 0.000 2.442 22 S HA -0.128 4.343 4.470 0.002 0.000 0.236 22 S C 1.769 176.383 174.600 0.023 0.000 1.007 22 S CA 0.988 59.200 58.200 0.020 0.000 0.965 22 S CB -1.523 61.688 63.200 0.018 0.000 0.773 22 S HN 0.140 nan 8.310 nan 0.000 0.504 23 L N 0.340 121.580 121.223 0.028 0.000 2.240 23 L HA 0.116 4.457 4.340 0.002 0.000 0.211 23 L C 1.110 178.002 176.870 0.037 0.000 1.106 23 L CA 0.494 55.352 54.840 0.030 0.000 0.793 23 L CB -0.401 41.678 42.059 0.035 0.000 0.927 23 L HN 0.188 nan 8.230 nan 0.000 0.446 24 K N 0.303 120.729 120.400 0.043 0.000 2.527 24 K HA 0.119 4.440 4.320 0.002 0.000 0.278 24 K C 1.127 177.749 176.600 0.036 0.000 0.981 24 K CA 0.751 57.068 56.287 0.051 0.000 1.009 24 K CB 0.284 32.814 32.500 0.050 0.000 0.895 24 K HN 0.254 nan 8.250 nan 0.000 0.493 25 G N 1.801 110.622 108.800 0.034 0.000 2.317 25 G HA2 -0.295 3.666 3.960 0.002 0.000 0.227 25 G HA3 -0.295 3.666 3.960 0.002 0.000 0.227 25 G C -0.279 174.636 174.900 0.026 0.000 1.042 25 G CA 0.395 45.510 45.100 0.026 0.000 0.623 25 G HN 0.592 nan 8.290 nan 0.000 0.509 26 K N 1.524 121.937 120.400 0.022 0.000 2.185 26 K HA 0.674 4.995 4.320 0.002 0.000 0.240 26 K C -2.912 173.692 176.600 0.007 0.000 0.983 26 K CA -2.133 54.164 56.287 0.017 0.000 0.873 26 K CB 2.445 34.950 32.500 0.009 0.000 1.118 26 K HN 0.121 nan 8.250 nan 0.000 0.441 27 P HA -0.005 nan 4.420 nan 0.000 0.267 27 P C -0.688 176.561 177.300 -0.085 0.000 1.209 27 P CA -0.186 62.899 63.100 -0.025 0.000 0.763 27 P CB 0.700 32.394 31.700 -0.010 0.000 0.816 28 V N 4.994 124.859 119.914 -0.081 0.000 2.483 28 V HA 0.254 4.375 4.120 0.002 0.000 0.297 28 V C 0.149 176.172 176.094 -0.118 0.000 1.027 28 V CA -0.682 61.562 62.300 -0.093 0.000 0.855 28 V CB 2.255 34.076 31.823 -0.003 0.000 0.995 28 V HN 0.267 nan 8.190 nan 0.000 0.424 29 V N 5.553 125.338 119.914 -0.214 0.000 2.376 29 V HA 0.423 4.544 4.120 0.002 0.000 0.287 29 V C -0.133 175.944 176.094 -0.028 0.000 1.015 29 V CA -0.683 61.520 62.300 -0.163 0.000 0.834 29 V CB 1.816 33.436 31.823 -0.338 0.000 1.001 29 V HN 0.585 nan 8.190 nan 0.000 0.428 30 V N 4.522 124.457 119.914 0.034 0.000 2.406 30 V HA 0.370 4.491 4.120 0.002 0.000 0.272 30 V C 0.176 176.322 176.094 0.087 0.000 1.043 30 V CA -0.133 62.230 62.300 0.105 0.000 0.915 30 V CB 1.015 32.923 31.823 0.142 0.000 0.988 30 V HN 1.041 nan 8.190 nan 0.000 0.466 31 C N 4.276 123.614 119.300 0.063 0.000 2.595 31 C HA 0.744 5.205 4.460 0.002 0.000 0.338 31 C C 0.103 175.019 174.990 -0.124 0.000 1.219 31 C CA -0.920 58.016 59.018 -0.135 0.000 1.811 31 C CB 1.668 29.102 27.740 -0.509 0.000 2.313 31 C HN 0.538 nan 8.230 nan 0.000 0.499 32 V N 1.935 121.730 119.914 -0.198 0.000 2.284 32 V HA 0.294 4.415 4.120 0.002 0.000 0.274 32 V C -0.777 175.213 176.094 -0.174 0.000 1.023 32 V CA -0.033 62.226 62.300 -0.068 0.000 0.808 32 V CB -0.146 31.679 31.823 0.003 0.000 1.035 32 V HN 0.688 nan 8.190 nan 0.000 0.445 33 F N 3.085 123.039 119.950 0.008 0.000 2.472 33 F HA 0.172 4.700 4.527 0.002 0.000 0.364 33 F C 1.790 177.556 175.800 -0.056 0.000 1.090 33 F CA 0.185 58.162 58.000 -0.037 0.000 1.188 33 F CB 1.411 40.394 39.000 -0.029 0.000 1.105 33 F HN 0.582 nan 8.300 nan 0.000 0.536 34 S N 1.560 117.271 115.700 0.018 0.000 2.496 34 S HA 0.181 4.652 4.470 0.002 0.000 0.224 34 S C 1.868 176.454 174.600 -0.023 0.000 0.996 34 S CA 0.341 58.526 58.200 -0.025 0.000 0.927 34 S CB -0.221 62.921 63.200 -0.097 0.000 0.774 34 S HN 1.179 nan 8.310 nan 0.000 0.524 35 G N 1.680 110.466 108.800 -0.023 0.000 2.234 35 G HA2 -0.403 3.558 3.960 0.002 0.000 0.260 35 G HA3 -0.403 3.558 3.960 0.002 0.000 0.260 35 G C 0.948 175.820 174.900 -0.047 0.000 0.987 35 G CA 0.615 45.705 45.100 -0.017 0.000 0.625 35 G HN 0.555 nan 8.290 nan 0.000 0.532 36 R N 0.531 120.956 120.500 -0.125 0.000 2.096 36 R HA 0.156 4.497 4.340 0.002 0.000 0.240 36 R C 1.175 177.513 176.300 0.064 0.000 1.139 36 R CA 2.504 58.572 56.100 -0.054 0.000 0.952 36 R CB -0.344 29.907 30.300 -0.083 0.000 0.854 36 R HN 0.991 nan 8.270 nan 0.000 0.436 37 F N -3.583 116.392 119.950 0.042 0.000 2.789 37 F HA 0.426 4.954 4.527 0.002 0.000 0.319 37 F C -0.863 174.966 175.800 0.049 0.000 1.168 37 F CA -1.620 56.401 58.000 0.035 0.000 0.934 37 F CB 0.723 39.737 39.000 0.022 0.000 1.375 37 F HN -0.195 nan 8.300 nan 0.000 0.480 38 E N 1.051 121.465 120.200 0.358 0.000 2.417 38 E HA 0.047 4.399 4.350 0.002 0.000 0.261 38 E C -0.589 176.165 176.600 0.255 0.000 1.000 38 E CA 0.829 57.362 56.400 0.221 0.000 0.919 38 E CB -0.072 29.730 29.700 0.171 0.000 0.955 38 E HN 0.678 nan 8.360 nan 0.000 0.455 39 D N 1.919 122.418 120.400 0.164 0.000 3.076 39 D HA -0.181 4.461 4.640 0.002 0.000 0.218 39 D C -0.381 175.904 176.300 -0.025 0.000 1.156 39 D CA 1.330 55.436 54.000 0.177 0.000 0.921 39 D CB -1.643 39.237 40.800 0.134 0.000 1.113 39 D HN 0.471 nan 8.370 nan 0.000 0.418 40 S N -0.600 114.869 115.700 -0.385 0.000 2.580 40 S HA 0.626 5.097 4.470 0.002 0.000 0.274 40 S C 0.863 175.258 174.600 -0.341 0.000 1.329 40 S CA 0.543 58.260 58.200 -0.806 0.000 1.036 40 S CB 2.483 64.687 63.200 -1.661 0.000 0.919 40 S HN 1.005 nan 8.310 nan 0.000 0.515 41 G N 0.504 109.146 108.800 -0.264 0.000 2.315 41 G HA2 0.526 4.487 3.960 0.002 0.000 0.296 41 G HA3 0.526 4.487 3.960 0.002 0.000 0.296 41 G C -0.814 173.988 174.900 -0.164 0.000 1.289 41 G CA -0.304 44.679 45.100 -0.194 0.000 0.996 41 G HN 1.727 nan 8.290 nan 0.000 0.487 42 A N -1.516 121.210 122.820 -0.157 0.000 2.485 42 A HA 0.889 5.210 4.320 0.002 0.000 0.292 42 A C -0.432 177.081 177.584 -0.118 0.000 1.147 42 A CA -0.219 51.754 52.037 -0.108 0.000 0.750 42 A CB 1.787 20.753 19.000 -0.057 0.000 1.331 42 A HN 1.857 nan 8.150 nan 0.000 0.419 43 V N 1.687 121.562 119.914 -0.065 0.000 2.455 43 V HA 0.391 4.512 4.120 0.002 0.000 0.273 43 V C 1.393 177.475 176.094 -0.020 0.000 1.045 43 V CA 0.641 62.919 62.300 -0.037 0.000 0.976 43 V CB 0.661 32.481 31.823 -0.006 0.000 0.993 43 V HN 1.176 nan 8.190 nan 0.000 0.475 44 A N 4.344 127.170 122.820 0.011 0.000 1.874 44 A HA 0.181 4.503 4.320 0.002 0.000 0.214 44 A C 1.124 178.681 177.584 -0.045 0.000 1.189 44 A CA 1.631 53.686 52.037 0.031 0.000 0.615 44 A CB 0.125 19.234 19.000 0.182 0.000 0.830 44 A HN 0.758 nan 8.150 nan 0.000 0.443 45 T N -3.676 110.861 114.554 -0.030 0.000 2.733 45 T HA 0.549 4.900 4.350 0.002 0.000 0.312 45 T C -1.878 172.802 174.700 -0.034 0.000 1.590 45 T CA 0.151 62.212 62.100 -0.065 0.000 1.005 45 T CB 1.190 69.984 68.868 -0.125 0.000 1.528 45 T HN 1.260 nan 8.240 nan 0.000 0.496 46 A N 2.195 124.982 122.820 -0.056 0.000 2.572 46 A HA 0.772 5.094 4.320 0.002 0.000 0.295 46 A C -0.547 176.983 177.584 -0.090 0.000 1.072 46 A CA -0.837 51.164 52.037 -0.060 0.000 0.691 46 A CB 1.317 20.267 19.000 -0.084 0.000 1.291 46 A HN 0.997 nan 8.150 nan 0.000 0.404 47 N N -0.037 118.620 118.700 -0.071 0.000 2.354 47 N HA 0.147 4.888 4.740 0.002 0.000 0.246 47 N C 0.288 175.592 175.510 -0.344 0.000 1.285 47 N CA 0.061 52.957 53.050 -0.256 0.000 0.925 47 N CB -0.130 38.244 38.487 -0.188 0.000 1.174 47 N HN 0.563 nan 8.380 nan 0.000 0.478 48 Y N -0.760 119.245 120.300 -0.490 0.000 2.333 48 Y HA -0.103 4.448 4.550 0.002 0.000 0.290 48 Y C 1.877 177.663 175.900 -0.189 0.000 1.144 48 Y CA 1.369 59.294 58.100 -0.293 0.000 1.228 48 Y CB -0.250 38.030 38.460 -0.300 0.000 0.985 48 Y HN 0.575 nan 8.280 nan 0.000 0.542 49 E N -0.148 120.031 120.200 -0.035 0.000 2.153 49 E HA -0.181 4.171 4.350 0.002 0.000 0.194 49 E C 2.304 178.952 176.600 0.080 0.000 0.988 49 E CA 1.235 57.648 56.400 0.021 0.000 0.811 49 E CB -0.451 29.275 29.700 0.043 0.000 0.746 49 E HN 0.439 nan 8.360 nan 0.000 0.466 50 A N 0.569 123.402 122.820 0.021 0.000 1.930 50 A HA -0.059 4.262 4.320 0.002 0.000 0.215 50 A C 1.976 179.583 177.584 0.040 0.000 1.176 50 A CA 0.898 52.981 52.037 0.077 0.000 0.632 50 A CB -0.188 18.800 19.000 -0.019 0.000 0.819 50 A HN 0.057 nan 8.150 nan 0.000 0.445 51 R N 0.171 120.607 120.500 -0.107 0.000 2.152 51 R HA -0.096 4.245 4.340 0.002 0.000 0.232 51 R C 1.884 178.085 176.300 -0.165 0.000 1.117 51 R CA 1.344 57.351 56.100 -0.155 0.000 0.981 51 R CB -0.252 29.866 30.300 -0.303 0.000 0.870 51 R HN 0.493 nan 8.270 nan 0.000 0.451 52 K N -0.084 120.156 120.400 -0.266 0.000 2.160 52 K HA -0.146 4.175 4.320 0.002 0.000 0.206 52 K C 1.024 177.251 176.600 -0.622 0.000 1.047 52 K CA 1.334 57.310 56.287 -0.518 0.000 0.930 52 K CB -0.044 31.948 32.500 -0.846 0.000 0.720 52 K HN 0.204 nan 8.250 nan 0.000 0.450 53 F N -0.692 119.244 119.950 -0.023 0.000 2.641 53 F HA 0.240 4.768 4.527 0.002 0.000 0.302 53 F C 1.297 177.089 175.800 -0.013 0.000 1.098 53 F CA 0.112 58.104 58.000 -0.013 0.000 1.318 53 F CB 0.981 39.978 39.000 -0.006 0.000 1.035 53 F HN 0.127 nan 8.300 nan 0.000 0.551 54 G N 0.020 108.860 108.800 0.067 0.000 2.176 54 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 54 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 54 G C -0.046 174.876 174.900 0.037 0.000 0.986 54 G CA -0.157 44.968 45.100 0.041 0.000 0.643 54 G HN 0.093 nan 8.290 nan 0.000 0.522 55 V N 2.713 122.660 119.914 0.054 0.000 2.405 55 V HA 0.549 4.670 4.120 0.002 0.000 0.264 55 V C 0.614 176.695 176.094 -0.021 0.000 1.048 55 V CA 0.897 63.218 62.300 0.037 0.000 0.966 55 V CB 0.643 32.503 31.823 0.062 0.000 1.015 55 V HN 0.722 nan 8.190 nan 0.000 0.477 56 K N 3.906 124.289 120.400 -0.028 0.000 2.469 56 K HA 0.902 5.223 4.320 0.002 0.000 0.268 56 K C -0.481 176.092 176.600 -0.045 0.000 1.027 56 K CA -0.969 55.281 56.287 -0.062 0.000 0.893 56 K CB 1.806 34.263 32.500 -0.072 0.000 1.460 56 K HN 0.463 nan 8.250 nan 0.000 0.449 57 A N 0.012 122.795 122.820 -0.060 0.000 2.540 57 A HA 0.424 4.745 4.320 0.002 0.000 0.239 57 A C 1.232 178.794 177.584 -0.036 0.000 1.061 57 A CA 1.090 53.097 52.037 -0.051 0.000 0.758 57 A CB -1.204 17.755 19.000 -0.067 0.000 0.991 57 A HN 1.410 nan 8.150 nan 0.000 0.502 58 G N 1.082 109.865 108.800 -0.028 0.000 2.234 58 G HA2 -0.232 3.729 3.960 0.002 0.000 0.235 58 G HA3 -0.232 3.729 3.960 0.002 0.000 0.235 58 G C 0.428 175.318 174.900 -0.016 0.000 0.997 58 G CA 0.300 45.387 45.100 -0.022 0.000 0.623 58 G HN 1.923 nan 8.290 nan 0.000 0.514 59 I N -0.221 120.342 120.570 -0.012 0.000 2.764 59 I HA 0.684 4.855 4.170 0.002 0.000 0.294 59 I C -2.247 173.868 176.117 -0.005 0.000 1.045 59 I CA -2.478 58.821 61.300 -0.002 0.000 1.340 59 I CB 0.944 38.948 38.000 0.008 0.000 1.436 59 I HN -0.102 nan 8.210 nan 0.000 0.567 60 P HA 0.215 nan 4.420 nan 0.000 0.268 60 P C 0.655 177.951 177.300 -0.007 0.000 1.205 60 P CA -0.036 63.063 63.100 -0.001 0.000 0.771 60 P CB 0.724 32.443 31.700 0.031 0.000 0.858 61 I N 2.408 122.947 120.570 -0.052 0.000 2.264 61 I HA -0.249 3.922 4.170 0.002 0.000 0.248 61 I C 2.133 178.223 176.117 -0.045 0.000 1.111 61 I CA 1.538 62.793 61.300 -0.075 0.000 1.382 61 I CB -0.604 37.275 38.000 -0.201 0.000 1.060 61 I HN 0.243 nan 8.210 nan 0.000 0.418 62 V N -1.330 118.588 119.914 0.006 0.000 2.392 62 V HA -0.202 3.919 4.120 0.002 0.000 0.249 62 V C 2.255 178.361 176.094 0.019 0.000 1.059 62 V CA 1.650 63.968 62.300 0.031 0.000 1.051 62 V CB -0.772 31.116 31.823 0.108 0.000 0.658 62 V HN 0.345 nan 8.190 nan 0.000 0.455 63 E N 1.273 121.490 120.200 0.029 0.000 2.107 63 E HA 0.003 4.354 4.350 0.002 0.000 0.191 63 E C 2.440 179.068 176.600 0.047 0.000 0.982 63 E CA 1.553 57.972 56.400 0.033 0.000 0.809 63 E CB -0.660 29.059 29.700 0.032 0.000 0.756 63 E HN 0.691 nan 8.360 nan 0.000 0.459 64 A N 1.917 124.775 122.820 0.064 0.000 1.883 64 A HA -0.209 4.112 4.320 0.002 0.000 0.217 64 A C 2.065 179.745 177.584 0.161 0.000 1.186 64 A CA 1.674 53.793 52.037 0.137 0.000 0.624 64 A CB -0.386 18.751 19.000 0.229 0.000 0.822 64 A HN 0.125 nan 8.150 nan 0.000 0.444 65 K N -0.330 120.096 120.400 0.044 0.000 2.283 65 K HA -0.089 4.232 4.320 0.002 0.000 0.202 65 K C 1.954 178.569 176.600 0.025 0.000 1.048 65 K CA 1.281 57.562 56.287 -0.011 0.000 0.948 65 K CB -0.096 32.279 32.500 -0.208 0.000 0.742 65 K HN 0.442 nan 8.250 nan 0.000 0.458 66 K N 0.692 121.106 120.400 0.023 0.000 2.057 66 K HA -0.043 4.278 4.320 0.002 0.000 0.206 66 K C 2.020 178.634 176.600 0.022 0.000 1.050 66 K CA 1.108 57.405 56.287 0.018 0.000 0.935 66 K CB -0.002 32.508 32.500 0.016 0.000 0.715 66 K HN 0.089 nan 8.250 nan 0.000 0.439 67 I N 0.493 121.087 120.570 0.039 0.000 2.286 67 I HA -0.157 4.014 4.170 0.002 0.000 0.245 67 I C 0.918 177.028 176.117 -0.010 0.000 1.104 67 I CA 1.003 62.320 61.300 0.029 0.000 1.397 67 I CB 0.171 38.212 38.000 0.068 0.000 1.072 67 I HN 0.024 nan 8.210 nan 0.000 0.417 68 L N 2.072 123.321 121.223 0.044 0.000 2.594 68 L HA 0.254 4.595 4.340 0.002 0.000 0.245 68 L C -1.574 175.376 176.870 0.133 0.000 1.460 68 L CA -1.066 53.788 54.840 0.023 0.000 0.865 68 L CB 0.674 42.745 42.059 0.020 0.000 1.131 68 L HN -0.078 nan 8.230 nan 0.000 0.506 69 P HA -0.185 nan 4.420 nan 0.000 0.218 69 P C 0.474 177.861 177.300 0.145 0.000 1.146 69 P CA 1.402 64.560 63.100 0.097 0.000 0.820 69 P CB 0.284 32.004 31.700 0.032 0.000 0.778 70 N N -0.706 118.053 118.700 0.099 0.000 2.235 70 N HA 0.186 4.927 4.740 0.002 0.000 0.209 70 N C 0.793 176.349 175.510 0.078 0.000 1.122 70 N CA -0.041 53.060 53.050 0.085 0.000 0.845 70 N CB 0.350 38.853 38.487 0.027 0.000 1.004 70 N HN 0.139 nan 8.380 nan 0.000 0.499 71 A N 0.421 123.292 122.820 0.085 0.000 2.310 71 A HA 0.361 4.682 4.320 0.002 0.000 0.260 71 A C 0.386 177.889 177.584 -0.136 0.000 1.112 71 A CA -0.201 51.780 52.037 -0.094 0.000 0.804 71 A CB 0.511 19.349 19.000 -0.270 0.000 1.081 71 A HN -0.005 nan 8.150 nan 0.000 0.499 72 V N 0.991 120.778 119.914 -0.212 0.000 2.385 72 V HA 0.222 4.343 4.120 0.002 0.000 0.269 72 V C -1.082 174.849 176.094 -0.272 0.000 1.043 72 V CA 0.140 62.371 62.300 -0.115 0.000 0.906 72 V CB -0.278 31.519 31.823 -0.044 0.000 0.995 72 V HN 0.619 nan 8.190 nan 0.000 0.467 73 Y N 5.735 126.093 120.300 0.097 0.000 2.335 73 Y HA 0.643 5.194 4.550 0.002 0.000 0.339 73 Y C 0.106 176.116 175.900 0.182 0.000 0.987 73 Y CA -0.469 57.717 58.100 0.142 0.000 1.140 73 Y CB 1.240 39.813 38.460 0.188 0.000 1.173 73 Y HN 0.432 nan 8.280 nan 0.000 0.486 74 L N 6.361 127.747 121.223 0.273 0.000 2.362 74 L HA 0.593 4.934 4.340 0.002 0.000 0.271 74 L C -2.495 174.582 176.870 0.344 0.000 1.002 74 L CA -2.374 52.621 54.840 0.257 0.000 0.818 74 L CB 2.511 44.668 42.059 0.163 0.000 1.298 74 L HN 0.370 nan 8.230 nan 0.000 0.420 75 P HA 0.105 nan 4.420 nan 0.000 0.279 75 P C -0.707 176.742 177.300 0.248 0.000 1.239 75 P CA -0.598 62.737 63.100 0.391 0.000 0.789 75 P CB 1.216 33.083 31.700 0.277 0.000 0.933 76 M N 4.181 123.922 119.600 0.235 0.000 2.269 76 M HA 0.023 4.504 4.480 0.002 0.000 0.350 76 M C 0.155 176.467 176.300 0.020 0.000 1.429 76 M CA 0.704 56.136 55.300 0.221 0.000 1.063 76 M CB 0.011 32.749 32.600 0.230 0.000 1.841 76 M HN 0.249 nan 8.290 nan 0.000 0.455 77 R N 4.009 124.362 120.500 -0.244 0.000 3.057 77 R HA 0.104 4.445 4.340 0.002 0.000 0.291 77 R C 0.547 176.140 176.300 -1.179 0.000 1.394 77 R CA -0.401 55.366 56.100 -0.556 0.000 1.630 77 R CB 0.419 30.445 30.300 -0.457 0.000 1.268 77 R HN 0.665 nan 8.270 nan 0.000 0.621 78 K N 1.442 121.429 120.400 -0.688 0.000 2.160 78 K HA -0.206 4.115 4.320 0.002 0.000 0.206 78 K C 0.957 177.304 176.600 -0.421 0.000 1.047 78 K CA 1.817 57.766 56.287 -0.563 0.000 0.930 78 K CB 0.339 32.737 32.500 -0.169 0.000 0.720 78 K HN 0.250 nan 8.250 nan 0.000 0.450 79 E N -0.451 119.556 120.200 -0.322 0.000 2.077 79 E HA -0.112 4.239 4.350 0.002 0.000 0.193 79 E C 1.927 178.408 176.600 -0.197 0.000 0.989 79 E CA 1.344 57.640 56.400 -0.173 0.000 0.800 79 E CB -0.165 29.471 29.700 -0.106 0.000 0.746 79 E HN 0.081 nan 8.360 nan 0.000 0.452 80 V N 0.542 120.245 119.914 -0.352 0.000 2.343 80 V HA -0.257 3.864 4.120 0.002 0.000 0.247 80 V C 1.776 177.786 176.094 -0.140 0.000 1.051 80 V CA 1.683 63.831 62.300 -0.253 0.000 1.036 80 V CB -0.646 31.000 31.823 -0.295 0.000 0.654 80 V HN 0.281 nan 8.190 nan 0.000 0.451 81 Y N 0.338 120.535 120.300 -0.172 0.000 2.293 81 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 81 Y C 2.551 178.511 175.900 0.100 0.000 1.137 81 Y CA 1.030 59.018 58.100 -0.186 0.000 1.202 81 Y CB -1.168 37.016 38.460 -0.460 0.000 0.990 81 Y HN 0.290 nan 8.280 nan 0.000 0.537 82 Q N 0.825 120.721 119.800 0.159 0.000 2.084 82 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 82 Q C 1.909 178.011 176.000 0.171 0.000 0.978 82 Q CA 1.866 57.785 55.803 0.194 0.000 0.844 82 Q CB -0.254 28.547 28.738 0.105 0.000 0.898 82 Q HN 0.577 nan 8.270 nan 0.000 0.426 83 Q N -0.953 118.909 119.800 0.105 0.000 2.172 83 Q HA -0.060 4.281 4.340 0.002 0.000 0.200 83 Q C 2.089 178.159 176.000 0.117 0.000 0.964 83 Q CA 1.389 57.244 55.803 0.087 0.000 0.855 83 Q CB 0.153 28.916 28.738 0.042 0.000 0.918 83 Q HN 0.262 nan 8.270 nan 0.000 0.444 84 V N 0.470 120.477 119.914 0.156 0.000 2.358 84 V HA -0.242 3.879 4.120 0.002 0.000 0.246 84 V C 2.372 178.609 176.094 0.239 0.000 1.047 84 V CA 1.831 64.234 62.300 0.170 0.000 1.035 84 V CB -0.525 31.405 31.823 0.178 0.000 0.658 84 V HN 0.348 nan 8.190 nan 0.000 0.452 85 S N -0.051 115.887 115.700 0.396 0.000 2.353 85 S HA -0.242 4.229 4.470 0.002 0.000 0.222 85 S C 2.283 177.014 174.600 0.219 0.000 1.035 85 S CA 2.273 60.702 58.200 0.383 0.000 1.025 85 S CB -0.391 63.068 63.200 0.432 0.000 0.902 85 S HN 0.609 nan 8.310 nan 0.000 0.440 86 S N 1.551 117.354 115.700 0.172 0.000 2.365 86 S HA -0.122 4.349 4.470 0.002 0.000 0.225 86 S C 1.990 176.644 174.600 0.090 0.000 1.039 86 S CA 1.360 59.629 58.200 0.115 0.000 1.033 86 S CB -0.440 62.815 63.200 0.091 0.000 0.887 86 S HN 0.531 nan 8.310 nan 0.000 0.447 87 R N 0.561 121.107 120.500 0.078 0.000 2.091 87 R HA -0.031 4.310 4.340 0.002 0.000 0.238 87 R C 2.252 178.573 176.300 0.035 0.000 1.136 87 R CA 1.445 57.574 56.100 0.049 0.000 0.959 87 R CB -0.626 29.696 30.300 0.036 0.000 0.856 87 R HN 0.429 nan 8.270 nan 0.000 0.437 88 I N 0.558 121.137 120.570 0.015 0.000 2.286 88 I HA -0.266 3.905 4.170 0.002 0.000 0.248 88 I C 2.294 178.442 176.117 0.053 0.000 1.115 88 I CA 0.959 62.234 61.300 -0.042 0.000 1.392 88 I CB -0.220 37.613 38.000 -0.278 0.000 1.065 88 I HN 0.136 nan 8.210 nan 0.000 0.418 89 M N 0.309 119.975 119.600 0.110 0.000 2.159 89 M HA -0.162 4.319 4.480 0.002 0.000 0.263 89 M C 1.901 178.253 176.300 0.086 0.000 1.063 89 M CA 1.589 56.955 55.300 0.110 0.000 1.110 89 M CB -1.550 31.112 32.600 0.104 0.000 1.374 89 M HN 0.250 nan 8.290 nan 0.000 0.411 90 N N 0.562 119.307 118.700 0.073 0.000 2.244 90 N HA -0.025 4.716 4.740 0.002 0.000 0.183 90 N C 1.889 177.446 175.510 0.079 0.000 1.016 90 N CA 0.925 54.015 53.050 0.066 0.000 0.866 90 N CB -0.358 38.160 38.487 0.051 0.000 0.980 90 N HN 0.370 nan 8.380 nan 0.000 0.430 91 L N 0.416 121.688 121.223 0.081 0.000 2.046 91 L HA -0.087 4.255 4.340 0.002 0.000 0.208 91 L C 2.083 179.082 176.870 0.215 0.000 1.077 91 L CA 0.831 55.742 54.840 0.118 0.000 0.747 91 L CB -0.438 41.670 42.059 0.081 0.000 0.896 91 L HN 0.141 nan 8.230 nan 0.000 0.432 92 L N -0.691 120.625 121.223 0.155 0.000 2.083 92 L HA -0.185 4.156 4.340 0.002 0.000 0.209 92 L C 2.714 179.725 176.870 0.235 0.000 1.083 92 L CA 1.071 56.016 54.840 0.175 0.000 0.752 92 L CB -0.533 41.570 42.059 0.073 0.000 0.899 92 L HN 0.213 nan 8.230 nan 0.000 0.433 93 R N 0.427 121.020 120.500 0.154 0.000 2.200 93 R HA -0.160 4.181 4.340 0.002 0.000 0.234 93 R C 1.561 177.925 176.300 0.107 0.000 1.127 93 R CA 1.037 57.207 56.100 0.118 0.000 0.989 93 R CB -0.235 30.113 30.300 0.079 0.000 0.869 93 R HN 0.516 nan 8.270 nan 0.000 0.459 94 E N -0.676 119.594 120.200 0.116 0.000 2.512 94 E HA -0.127 4.224 4.350 0.002 0.000 0.195 94 E C 0.196 176.674 176.600 -0.202 0.000 1.083 94 E CA 0.576 56.955 56.400 -0.036 0.000 0.873 94 E CB 0.224 29.874 29.700 -0.083 0.000 0.897 94 E HN 0.474 nan 8.360 nan 0.000 0.514 95 Y N -0.677 119.636 120.300 0.023 0.000 2.471 95 Y HA 0.266 4.817 4.550 0.002 0.000 0.249 95 Y C 0.418 176.338 175.900 0.033 0.000 1.116 95 Y CA -0.264 57.851 58.100 0.026 0.000 1.240 95 Y CB 1.579 40.054 38.460 0.025 0.000 1.251 95 Y HN -0.165 nan 8.280 nan 0.000 0.527 96 S N -0.772 115.020 115.700 0.153 0.000 2.606 96 S HA 0.215 4.686 4.470 0.002 0.000 0.290 96 S C -0.511 174.140 174.600 0.085 0.000 1.103 96 S CA -0.562 57.703 58.200 0.109 0.000 0.870 96 S CB 0.626 63.903 63.200 0.127 0.000 1.077 96 S HN 0.141 nan 8.310 nan 0.000 0.448 97 E N 1.884 122.121 120.200 0.063 0.000 2.371 97 E HA 0.154 4.505 4.350 0.002 0.000 0.194 97 E C -0.174 176.460 176.600 0.058 0.000 1.012 97 E CA 0.595 57.027 56.400 0.052 0.000 0.860 97 E CB 0.127 29.850 29.700 0.038 0.000 0.811 97 E HN 0.460 nan 8.360 nan 0.000 0.502 98 K N 1.308 121.748 120.400 0.067 0.000 2.231 98 K HA 0.370 4.691 4.320 0.002 0.000 0.255 98 K C -0.658 175.997 176.600 0.092 0.000 1.108 98 K CA -0.119 56.210 56.287 0.070 0.000 0.997 98 K CB 0.839 33.377 32.500 0.063 0.000 1.549 98 K HN 0.048 nan 8.250 nan 0.000 0.419 99 I N 1.005 121.630 120.570 0.093 0.000 2.533 99 I HA 0.193 4.364 4.170 0.002 0.000 0.290 99 I C -1.211 174.977 176.117 0.119 0.000 1.056 99 I CA -0.638 60.730 61.300 0.114 0.000 1.057 99 I CB 1.839 39.900 38.000 0.101 0.000 1.240 99 I HN 0.519 nan 8.210 nan 0.000 0.423 100 E N 8.312 128.613 120.200 0.169 0.000 2.101 100 E HA 0.361 4.712 4.350 0.002 0.000 0.260 100 E C -1.070 175.649 176.600 0.198 0.000 0.897 100 E CA -0.642 55.866 56.400 0.180 0.000 0.744 100 E CB 0.954 30.774 29.700 0.199 0.000 1.140 100 E HN 0.601 nan 8.360 nan 0.000 0.419 101 I N 4.930 125.572 120.570 0.120 0.000 2.372 101 I HA 0.044 4.216 4.170 0.002 0.000 0.298 101 I C 1.272 177.444 176.117 0.091 0.000 1.137 101 I CA -0.090 61.255 61.300 0.074 0.000 1.314 101 I CB 0.817 38.849 38.000 0.053 0.000 1.444 101 I HN 0.664 nan 8.210 nan 0.000 0.541 102 A N 5.013 127.904 122.820 0.117 0.000 1.898 102 A HA -0.027 4.294 4.320 0.002 0.000 0.216 102 A C 1.191 178.814 177.584 0.064 0.000 1.181 102 A CA 1.570 53.695 52.037 0.148 0.000 0.620 102 A CB -0.057 19.109 19.000 0.277 0.000 0.819 102 A HN 0.708 nan 8.150 nan 0.000 0.442 103 S N -3.078 112.617 115.700 -0.009 0.000 2.757 103 S HA 0.437 4.908 4.470 0.002 0.000 0.285 103 S C 0.600 175.165 174.600 -0.057 0.000 1.196 103 S CA 0.093 58.286 58.200 -0.013 0.000 0.856 103 S CB 0.102 63.293 63.200 -0.015 0.000 1.212 103 S HN 0.444 nan 8.310 nan 0.000 0.516 104 I N 1.116 121.695 120.570 0.015 0.000 2.657 104 I HA -0.100 4.071 4.170 0.002 0.000 0.261 104 I C 0.787 176.813 176.117 -0.152 0.000 1.212 104 I CA 2.178 63.523 61.300 0.076 0.000 1.453 104 I CB -0.158 38.023 38.000 0.301 0.000 1.092 104 I HN 0.801 nan 8.210 nan 0.000 0.452 105 D N 0.172 120.309 120.400 -0.437 0.000 2.582 105 D HA 0.053 4.694 4.640 0.002 0.000 0.246 105 D C -0.107 175.288 176.300 -1.508 0.000 1.334 105 D CA -0.258 53.033 54.000 -1.180 0.000 0.805 105 D CB 0.069 40.413 40.800 -0.759 0.000 1.087 105 D HN 0.638 nan 8.370 nan 0.000 0.499 106 E N -0.373 119.267 120.200 -0.933 0.000 2.366 106 E HA 0.691 5.042 4.350 0.002 0.000 0.278 106 E C -1.824 174.463 176.600 -0.521 0.000 0.923 106 E CA -1.246 54.652 56.400 -0.837 0.000 0.761 106 E CB 2.216 31.594 29.700 -0.537 0.000 1.231 106 E HN 0.077 nan 8.360 nan 0.000 0.443 107 A N 1.771 124.248 122.820 -0.572 0.000 2.594 107 A HA 0.629 4.950 4.320 0.002 0.000 0.295 107 A C -2.104 175.353 177.584 -0.212 0.000 1.071 107 A CA -0.770 51.124 52.037 -0.237 0.000 0.685 107 A CB 1.126 20.050 19.000 -0.126 0.000 1.285 107 A HN 0.535 nan 8.150 nan 0.000 0.405 108 Y N 0.170 120.560 120.300 0.149 0.000 2.377 108 Y HA 0.677 5.228 4.550 0.002 0.000 0.339 108 Y C -0.123 175.848 175.900 0.118 0.000 1.011 108 Y CA -0.523 57.699 58.100 0.203 0.000 1.093 108 Y CB 1.952 40.532 38.460 0.200 0.000 1.201 108 Y HN 0.537 nan 8.280 nan 0.000 0.455 109 L N 3.333 124.712 121.223 0.261 0.000 2.356 109 L HA 0.334 4.675 4.340 0.002 0.000 0.277 109 L C -0.810 176.166 176.870 0.177 0.000 0.996 109 L CA -0.835 54.113 54.840 0.180 0.000 0.822 109 L CB 1.713 43.849 42.059 0.128 0.000 1.256 109 L HN 0.600 nan 8.230 nan 0.000 0.413 110 D N 4.936 125.422 120.400 0.143 0.000 2.393 110 D HA 0.178 4.819 4.640 0.002 0.000 0.232 110 D C 0.439 176.803 176.300 0.108 0.000 1.192 110 D CA -0.241 53.830 54.000 0.119 0.000 0.882 110 D CB 0.950 41.801 40.800 0.086 0.000 1.038 110 D HN 0.519 nan 8.370 nan 0.000 0.499 111 I N 0.887 121.526 120.570 0.116 0.000 3.805 111 I HA 0.184 4.355 4.170 0.002 0.000 0.337 111 I C 0.864 177.031 176.117 0.082 0.000 1.539 111 I CA -0.610 60.754 61.300 0.106 0.000 1.176 111 I CB 0.333 38.407 38.000 0.124 0.000 1.248 111 I HN -0.039 nan 8.210 nan 0.000 0.437 112 S N 1.477 117.216 115.700 0.066 0.000 2.345 112 S HA -0.113 4.358 4.470 0.002 0.000 0.220 112 S C 1.179 175.797 174.600 0.030 0.000 1.031 112 S CA 1.488 59.711 58.200 0.039 0.000 0.996 112 S CB -0.200 63.018 63.200 0.030 0.000 0.882 112 S HN 0.581 nan 8.310 nan 0.000 0.445 113 D N 0.694 121.114 120.400 0.033 0.000 2.338 113 D HA 0.081 4.722 4.640 0.002 0.000 0.239 113 D C 1.264 177.583 176.300 0.031 0.000 1.095 113 D CA 0.429 54.444 54.000 0.026 0.000 0.888 113 D CB 0.165 40.979 40.800 0.024 0.000 0.899 113 D HN 0.217 nan 8.370 nan 0.000 0.525 114 K N -0.182 120.245 120.400 0.044 0.000 2.399 114 K HA 0.144 4.466 4.320 0.002 0.000 0.196 114 K C 0.739 177.370 176.600 0.051 0.000 1.117 114 K CA 0.309 56.627 56.287 0.051 0.000 0.965 114 K CB 1.687 34.233 32.500 0.077 0.000 0.983 114 K HN 0.110 nan 8.250 nan 0.000 0.531 115 V N -1.290 118.653 119.914 0.048 0.000 3.188 115 V HA 0.468 4.590 4.120 0.002 0.000 0.305 115 V C 0.400 176.504 176.094 0.016 0.000 1.232 115 V CA -1.051 61.275 62.300 0.043 0.000 1.043 115 V CB 2.299 34.164 31.823 0.069 0.000 1.068 115 V HN 0.180 nan 8.190 nan 0.000 0.439 116 R N 0.328 120.831 120.500 0.004 0.000 2.287 116 R HA 0.389 4.730 4.340 0.002 0.000 0.197 116 R C -0.102 176.156 176.300 -0.069 0.000 0.900 116 R CA 0.465 56.548 56.100 -0.028 0.000 1.052 116 R CB 0.049 30.337 30.300 -0.021 0.000 1.117 116 R HN 0.844 nan 8.270 nan 0.000 0.568 117 D N -1.283 119.087 120.400 -0.049 0.000 2.553 117 D HA 0.081 4.722 4.640 0.002 0.000 0.249 117 D C 0.125 176.404 176.300 -0.036 0.000 1.062 117 D CA -0.961 52.986 54.000 -0.088 0.000 1.085 117 D CB 0.226 41.007 40.800 -0.031 0.000 1.350 117 D HN -0.162 nan 8.370 nan 0.000 0.575 118 Y N -0.660 119.668 120.300 0.047 0.000 2.519 118 Y HA 0.152 4.703 4.550 0.001 0.000 0.287 118 Y C 2.440 178.395 175.900 0.092 0.000 1.128 118 Y CA 0.378 58.520 58.100 0.070 0.000 1.282 118 Y CB -0.258 38.236 38.460 0.057 0.000 1.027 118 Y HN 0.418 nan 8.280 nan 0.000 0.551 119 R N 0.862 121.481 120.500 0.198 0.000 2.062 119 R HA -0.163 4.178 4.340 0.002 0.000 0.231 119 R C 1.677 178.079 176.300 0.169 0.000 1.136 119 R CA 2.041 58.223 56.100 0.138 0.000 0.948 119 R CB -0.142 30.202 30.300 0.073 0.000 0.845 119 R HN 0.341 nan 8.270 nan 0.000 0.430 120 E N -0.106 120.173 120.200 0.132 0.000 2.268 120 E HA -0.127 4.224 4.350 0.002 0.000 0.195 120 E C 1.826 178.517 176.600 0.151 0.000 0.995 120 E CA 0.802 57.276 56.400 0.123 0.000 0.836 120 E CB 0.019 29.768 29.700 0.082 0.000 0.763 120 E HN 0.476 nan 8.360 nan 0.000 0.491 121 A N 0.973 123.907 122.820 0.190 0.000 1.854 121 A HA -0.195 4.127 4.320 0.002 0.000 0.214 121 A C 2.012 179.716 177.584 0.200 0.000 1.192 121 A CA 1.132 53.292 52.037 0.206 0.000 0.611 121 A CB -0.821 18.361 19.000 0.303 0.000 0.832 121 A HN 0.364 nan 8.150 nan 0.000 0.442 122 Y N 1.528 121.892 120.300 0.107 0.000 2.114 122 Y HA -0.285 4.266 4.550 0.002 0.000 0.282 122 Y C 2.280 178.209 175.900 0.048 0.000 1.165 122 Y CA 2.328 60.466 58.100 0.065 0.000 1.148 122 Y CB -0.199 38.295 38.460 0.057 0.000 0.972 122 Y HN 0.331 nan 8.280 nan 0.000 0.504 123 N N 0.259 119.112 118.700 0.255 0.000 2.166 123 N HA -0.174 4.567 4.740 0.002 0.000 0.186 123 N C 1.801 177.348 175.510 0.062 0.000 1.019 123 N CA 1.367 54.507 53.050 0.150 0.000 0.856 123 N CB -0.634 37.946 38.487 0.156 0.000 0.993 123 N HN 0.392 nan 8.380 nan 0.000 0.426 124 L N 1.036 122.305 121.223 0.076 0.000 2.093 124 L HA 0.046 4.387 4.340 0.002 0.000 0.208 124 L C 2.058 178.905 176.870 -0.039 0.000 1.085 124 L CA 1.517 56.401 54.840 0.074 0.000 0.755 124 L CB -1.081 41.048 42.059 0.115 0.000 0.904 124 L HN 0.121 nan 8.230 nan 0.000 0.435 125 G N -0.446 108.302 108.800 -0.087 0.000 2.421 125 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 125 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 125 G C 1.605 176.376 174.900 -0.216 0.000 1.171 125 G CA 1.046 46.038 45.100 -0.181 0.000 0.775 125 G HN 0.423 nan 8.290 nan 0.000 0.543 126 L N 0.215 121.301 121.223 -0.227 0.000 2.083 126 L HA -0.068 4.273 4.340 0.002 0.000 0.209 126 L C 2.961 179.774 176.870 -0.096 0.000 1.083 126 L CA 1.022 55.758 54.840 -0.174 0.000 0.752 126 L CB -0.326 41.656 42.059 -0.129 0.000 0.899 126 L HN 0.160 nan 8.230 nan 0.000 0.433 127 E N 0.242 120.411 120.200 -0.052 0.000 2.106 127 E HA -0.167 4.184 4.350 0.002 0.000 0.192 127 E C 2.284 178.852 176.600 -0.053 0.000 0.984 127 E CA 1.150 57.555 56.400 0.009 0.000 0.806 127 E CB -0.140 29.629 29.700 0.116 0.000 0.750 127 E HN 0.530 nan 8.360 nan 0.000 0.458 128 I N 0.943 121.372 120.570 -0.234 0.000 2.179 128 I HA -0.282 3.889 4.170 0.002 0.000 0.242 128 I C 2.358 178.340 176.117 -0.225 0.000 1.088 128 I CA 1.184 62.223 61.300 -0.436 0.000 1.357 128 I CB -0.154 37.490 38.000 -0.594 0.000 1.051 128 I HN 0.044 nan 8.210 nan 0.000 0.409 129 K N 0.498 120.792 120.400 -0.177 0.000 2.026 129 K HA -0.238 4.083 4.320 0.002 0.000 0.208 129 K C 1.911 178.456 176.600 -0.091 0.000 1.048 129 K CA 2.024 58.232 56.287 -0.131 0.000 0.929 129 K CB -0.315 32.110 32.500 -0.125 0.000 0.713 129 K HN 0.202 nan 8.250 nan 0.000 0.439 130 N N 1.159 119.818 118.700 -0.067 0.000 2.120 130 N HA -0.206 4.535 4.740 0.002 0.000 0.188 130 N C 1.652 177.149 175.510 -0.023 0.000 1.024 130 N CA 1.481 54.510 53.050 -0.035 0.000 0.852 130 N CB 0.017 38.497 38.487 -0.013 0.000 1.003 130 N HN -0.078 nan 8.380 nan 0.000 0.424 131 K N 0.611 121.005 120.400 -0.010 0.000 2.063 131 K HA 0.011 4.332 4.320 0.002 0.000 0.208 131 K C 1.789 178.380 176.600 -0.016 0.000 1.048 131 K CA 1.315 57.614 56.287 0.019 0.000 0.928 131 K CB -0.431 32.126 32.500 0.094 0.000 0.713 131 K HN 0.333 nan 8.250 nan 0.000 0.442 132 I N 0.038 120.572 120.570 -0.061 0.000 2.252 132 I HA -0.222 3.949 4.170 0.002 0.000 0.245 132 I C 2.088 178.153 176.117 -0.086 0.000 1.102 132 I CA 0.564 61.806 61.300 -0.096 0.000 1.385 132 I CB -0.272 37.630 38.000 -0.163 0.000 1.064 132 I HN 0.146 nan 8.210 nan 0.000 0.414 133 L N 1.115 122.294 121.223 -0.072 0.000 2.017 133 L HA -0.246 4.096 4.340 0.002 0.000 0.208 133 L C 2.497 179.345 176.870 -0.037 0.000 1.073 133 L CA 1.986 56.793 54.840 -0.055 0.000 0.745 133 L CB -0.733 41.301 42.059 -0.043 0.000 0.894 133 L HN 0.268 nan 8.230 nan 0.000 0.432 134 E N -0.916 119.268 120.200 -0.026 0.000 2.051 134 E HA -0.232 4.119 4.350 0.002 0.000 0.192 134 E C 1.901 178.492 176.600 -0.014 0.000 0.991 134 E CA 1.212 57.604 56.400 -0.014 0.000 0.799 134 E CB 0.090 29.787 29.700 -0.004 0.000 0.748 134 E HN 0.386 nan 8.360 nan 0.000 0.449 135 K N -0.037 120.353 120.400 -0.017 0.000 2.098 135 K HA -0.019 4.303 4.320 0.002 0.000 0.203 135 K C 1.592 178.177 176.600 -0.024 0.000 1.051 135 K CA 0.829 57.107 56.287 -0.015 0.000 0.957 135 K CB 0.212 32.707 32.500 -0.007 0.000 0.738 135 K HN 0.131 nan 8.250 nan 0.000 0.447 136 E N 0.412 120.586 120.200 -0.043 0.000 2.562 136 E HA 0.063 4.414 4.350 0.002 0.000 0.214 136 E C -0.350 176.221 176.600 -0.049 0.000 0.979 136 E CA -0.098 56.273 56.400 -0.048 0.000 1.002 136 E CB 0.677 30.334 29.700 -0.073 0.000 1.048 136 E HN 0.022 nan 8.360 nan 0.000 0.488 137 K N 0.713 121.086 120.400 -0.046 0.000 3.069 137 K HA -0.169 4.152 4.320 0.002 0.000 0.267 137 K C -0.146 176.422 176.600 -0.054 0.000 1.082 137 K CA 0.569 56.833 56.287 -0.038 0.000 0.782 137 K CB -1.531 30.955 32.500 -0.024 0.000 1.230 137 K HN 0.186 nan 8.250 nan 0.000 0.488 138 I N 1.606 122.125 120.570 -0.084 0.000 2.389 138 I HA 0.124 4.295 4.170 0.002 0.000 0.288 138 I C 1.132 177.182 176.117 -0.111 0.000 0.999 138 I CA -0.389 60.845 61.300 -0.111 0.000 1.129 138 I CB 1.710 39.607 38.000 -0.172 0.000 1.288 138 I HN 0.108 nan 8.210 nan 0.000 0.444 139 T N 4.498 119.009 114.554 -0.072 0.000 2.909 139 T HA 0.721 5.072 4.350 0.002 0.000 0.289 139 T C -0.032 174.646 174.700 -0.037 0.000 1.005 139 T CA -0.538 61.535 62.100 -0.045 0.000 1.084 139 T CB 1.803 70.674 68.868 0.004 0.000 0.975 139 T HN 0.485 nan 8.240 nan 0.000 0.509 140 V N -0.720 119.172 119.914 -0.036 0.000 3.160 140 V HA 0.878 4.999 4.120 0.002 0.000 0.310 140 V C -0.532 175.546 176.094 -0.027 0.000 1.181 140 V CA -0.949 61.351 62.300 0.000 0.000 1.047 140 V CB 1.764 33.597 31.823 0.017 0.000 1.068 140 V HN 1.016 nan 8.190 nan 0.000 0.441 141 T N 1.325 115.858 114.554 -0.036 0.000 2.829 141 T HA 0.732 5.083 4.350 0.002 0.000 0.280 141 T C -0.720 173.926 174.700 -0.090 0.000 0.999 141 T CA -0.352 61.719 62.100 -0.048 0.000 0.983 141 T CB 1.562 70.426 68.868 -0.007 0.000 0.968 141 T HN 0.773 nan 8.240 nan 0.000 0.446 142 V N 2.146 122.017 119.914 -0.073 0.000 2.555 142 V HA 0.823 4.944 4.120 0.002 0.000 0.302 142 V C 0.476 176.578 176.094 0.012 0.000 1.038 142 V CA -0.663 61.595 62.300 -0.070 0.000 0.887 142 V CB 1.936 33.691 31.823 -0.113 0.000 0.991 142 V HN 1.035 nan 8.190 nan 0.000 0.434 143 G N 4.295 113.154 108.800 0.099 0.000 2.513 143 G HA2 0.793 4.754 3.960 0.002 0.000 0.317 143 G HA3 0.793 4.754 3.960 0.002 0.000 0.317 143 G C -1.257 173.731 174.900 0.146 0.000 1.277 143 G CA -0.467 44.721 45.100 0.146 0.000 0.955 143 G HN 0.582 nan 8.290 nan 0.000 0.484 144 I N 1.333 121.959 120.570 0.093 0.000 2.533 144 I HA 0.635 4.806 4.170 0.002 0.000 0.290 144 I C 0.027 176.145 176.117 0.000 0.000 1.056 144 I CA -0.472 60.882 61.300 0.090 0.000 1.057 144 I CB 2.307 40.358 38.000 0.085 0.000 1.240 144 I HN 0.579 nan 8.210 nan 0.000 0.423 145 S N 3.181 118.946 115.700 0.108 0.000 2.755 145 S HA 0.308 4.779 4.470 0.002 0.000 0.286 145 S C 0.258 175.034 174.600 0.294 0.000 1.207 145 S CA -0.585 57.671 58.200 0.092 0.000 0.892 145 S CB 1.271 64.561 63.200 0.150 0.000 1.240 145 S HN 0.740 nan 8.310 nan 0.000 0.525 146 K N 0.342 120.912 120.400 0.282 0.000 2.296 146 K HA 0.131 4.452 4.320 0.002 0.000 0.200 146 K C 0.297 177.032 176.600 0.224 0.000 1.048 146 K CA 1.011 57.454 56.287 0.259 0.000 0.966 146 K CB -0.475 32.139 32.500 0.190 0.000 0.754 146 K HN 0.482 nan 8.250 nan 0.000 0.466 147 N N -0.793 118.074 118.700 0.278 0.000 2.853 147 N HA 0.171 4.912 4.740 0.002 0.000 0.258 147 N C -0.410 175.261 175.510 0.267 0.000 1.444 147 N CA -1.117 52.098 53.050 0.276 0.000 0.837 147 N CB 1.140 39.867 38.487 0.399 0.000 1.489 147 N HN -0.247 nan 8.380 nan 0.000 0.529 148 K N -0.414 120.112 120.400 0.209 0.000 2.044 148 K HA -0.117 4.204 4.320 0.002 0.000 0.210 148 K C 1.410 178.043 176.600 0.055 0.000 1.049 148 K CA 1.829 58.144 56.287 0.045 0.000 0.927 148 K CB -0.491 31.775 32.500 -0.390 0.000 0.713 148 K HN 0.343 nan 8.250 nan 0.000 0.443 149 V N 0.828 120.717 119.914 -0.042 0.000 2.231 149 V HA -0.261 3.860 4.120 0.002 0.000 0.248 149 V C 2.041 177.940 176.094 -0.325 0.000 1.054 149 V CA 1.936 64.049 62.300 -0.311 0.000 1.015 149 V CB -0.532 30.889 31.823 -0.670 0.000 0.638 149 V HN 0.208 nan 8.190 nan 0.000 0.444 150 F N 0.143 120.073 119.950 -0.033 0.000 2.407 150 F HA 0.021 4.548 4.527 0.001 0.000 0.299 150 F C 2.289 178.086 175.800 -0.005 0.000 1.097 150 F CA 0.884 58.870 58.000 -0.023 0.000 1.422 150 F CB -0.531 38.468 39.000 -0.002 0.000 1.067 150 F HN 0.085 nan 8.300 nan 0.000 0.539 151 A N 0.134 123.055 122.820 0.168 0.000 1.898 151 A HA -0.203 4.118 4.320 0.002 0.000 0.216 151 A C 2.244 179.840 177.584 0.020 0.000 1.181 151 A CA 1.659 53.791 52.037 0.157 0.000 0.620 151 A CB -0.586 18.570 19.000 0.261 0.000 0.819 151 A HN 0.323 nan 8.150 nan 0.000 0.442 152 K N -0.224 120.019 120.400 -0.262 0.000 2.057 152 K HA -0.047 4.274 4.320 0.002 0.000 0.206 152 K C 1.800 178.287 176.600 -0.188 0.000 1.050 152 K CA 1.425 57.339 56.287 -0.623 0.000 0.935 152 K CB -0.292 31.747 32.500 -0.768 0.000 0.715 152 K HN 0.489 nan 8.250 nan 0.000 0.439 153 I N 1.150 121.643 120.570 -0.129 0.000 2.286 153 I HA -0.252 3.920 4.170 0.002 0.000 0.248 153 I C 2.498 178.635 176.117 0.033 0.000 1.115 153 I CA 1.036 62.303 61.300 -0.054 0.000 1.392 153 I CB -0.395 37.563 38.000 -0.071 0.000 1.065 153 I HN 0.269 nan 8.210 nan 0.000 0.418 154 A N 0.970 123.833 122.820 0.072 0.000 1.865 154 A HA -0.235 4.086 4.320 0.002 0.000 0.217 154 A C 2.572 180.209 177.584 0.089 0.000 1.191 154 A CA 2.144 54.232 52.037 0.085 0.000 0.623 154 A CB -0.938 18.116 19.000 0.091 0.000 0.826 154 A HN 0.434 nan 8.150 nan 0.000 0.444 155 A N -0.121 122.779 122.820 0.134 0.000 1.877 155 A HA -0.207 4.114 4.320 0.002 0.000 0.216 155 A C 1.780 179.430 177.584 0.111 0.000 1.186 155 A CA 1.967 54.094 52.037 0.151 0.000 0.620 155 A CB -0.733 18.453 19.000 0.309 0.000 0.822 155 A HN 0.470 nan 8.150 nan 0.000 0.443 156 D N -0.129 120.332 120.400 0.101 0.000 2.158 156 D HA -0.178 4.463 4.640 0.002 0.000 0.197 156 D C 1.969 178.303 176.300 0.057 0.000 0.995 156 D CA 1.622 55.664 54.000 0.071 0.000 0.846 156 D CB -0.369 40.453 40.800 0.037 0.000 0.941 156 D HN 0.556 nan 8.370 nan 0.000 0.456 157 M N -0.237 119.394 119.600 0.051 0.000 2.394 157 M HA 0.024 4.505 4.480 0.002 0.000 0.264 157 M C 1.958 178.282 176.300 0.039 0.000 1.073 157 M CA 0.883 56.209 55.300 0.042 0.000 1.111 157 M CB 0.097 32.722 32.600 0.041 0.000 1.401 157 M HN -0.060 nan 8.290 nan 0.000 0.448 158 A N 0.206 123.053 122.820 0.045 0.000 2.195 158 A HA 0.114 4.435 4.320 0.002 0.000 0.210 158 A C 0.723 178.319 177.584 0.020 0.000 1.165 158 A CA -0.082 51.974 52.037 0.032 0.000 0.806 158 A CB -0.085 18.935 19.000 0.033 0.000 0.847 158 A HN 0.284 nan 8.150 nan 0.000 0.482 159 K N 1.542 121.965 120.400 0.039 0.000 2.524 159 K HA 0.183 4.504 4.320 0.002 0.000 0.279 159 K C -2.324 174.266 176.600 -0.016 0.000 0.993 159 K CA -0.585 55.726 56.287 0.040 0.000 1.030 159 K CB 0.272 32.839 32.500 0.112 0.000 0.891 159 K HN 0.334 nan 8.250 nan 0.000 0.488 160 P HA 0.158 nan 4.420 nan 0.000 0.289 160 P C -0.918 176.314 177.300 -0.113 0.000 1.302 160 P CA -0.611 62.397 63.100 -0.153 0.000 0.923 160 P CB 0.787 32.164 31.700 -0.538 0.000 1.238 161 N N -0.985 117.682 118.700 -0.054 0.000 2.705 161 N HA -0.132 4.609 4.740 0.002 0.000 0.255 161 N C -0.188 175.294 175.510 -0.048 0.000 1.008 161 N CA 1.306 54.329 53.050 -0.045 0.000 0.742 161 N CB -1.341 37.115 38.487 -0.052 0.000 0.906 161 N HN 0.809 nan 8.380 nan 0.000 0.541 162 G N -0.305 108.472 108.800 -0.039 0.000 3.042 162 G HA2 0.818 4.779 3.960 0.002 0.000 0.278 162 G HA3 0.818 4.779 3.960 0.002 0.000 0.278 162 G C -0.907 173.966 174.900 -0.045 0.000 1.371 162 G CA -0.478 44.604 45.100 -0.030 0.000 1.009 162 G HN 0.484 nan 8.290 nan 0.000 0.523 163 I N -0.758 119.792 120.570 -0.033 0.000 2.722 163 I HA 0.663 4.835 4.170 0.002 0.000 0.292 163 I C -1.915 174.224 176.117 0.036 0.000 1.267 163 I CA -0.884 60.373 61.300 -0.071 0.000 1.036 163 I CB 2.228 40.071 38.000 -0.263 0.000 1.281 163 I HN 0.410 nan 8.210 nan 0.000 0.423 164 K N 6.275 126.709 120.400 0.056 0.000 2.561 164 K HA 0.457 4.779 4.320 0.002 0.000 0.254 164 K C -2.204 174.439 176.600 0.070 0.000 0.942 164 K CA -0.432 55.913 56.287 0.097 0.000 0.818 164 K CB 2.440 34.978 32.500 0.065 0.000 1.306 164 K HN 0.442 nan 8.250 nan 0.000 0.435 165 V N 5.324 125.272 119.914 0.056 0.000 2.472 165 V HA 0.540 4.661 4.120 0.002 0.000 0.290 165 V C 0.251 176.256 176.094 -0.148 0.000 1.037 165 V CA -0.775 61.472 62.300 -0.088 0.000 0.908 165 V CB 1.657 33.392 31.823 -0.146 0.000 0.985 165 V HN 0.604 nan 8.190 nan 0.000 0.454 166 I N 4.592 125.034 120.570 -0.213 0.000 2.390 166 I HA 0.308 4.479 4.170 0.002 0.000 0.283 166 I C -0.439 175.501 176.117 -0.295 0.000 1.016 166 I CA -0.602 60.598 61.300 -0.167 0.000 1.151 166 I CB 1.507 39.480 38.000 -0.044 0.000 1.293 166 I HN 0.771 nan 8.210 nan 0.000 0.458 167 D N 3.846 124.094 120.400 -0.254 0.000 2.387 167 D HA 0.108 4.750 4.640 0.002 0.000 0.251 167 D C 0.700 176.973 176.300 -0.046 0.000 1.141 167 D CA -0.454 53.464 54.000 -0.135 0.000 0.987 167 D CB 0.850 41.650 40.800 0.000 0.000 1.116 167 D HN 0.275 nan 8.370 nan 0.000 0.491 168 D N -0.185 120.254 120.400 0.065 0.000 2.149 168 D HA -0.187 4.454 4.640 0.002 0.000 0.194 168 D C 1.566 177.832 176.300 -0.056 0.000 1.001 168 D CA 1.236 55.233 54.000 -0.006 0.000 0.849 168 D CB -0.007 40.814 40.800 0.034 0.000 0.939 168 D HN 0.473 nan 8.370 nan 0.000 0.449 169 E N 0.456 120.636 120.200 -0.033 0.000 2.150 169 E HA -0.145 4.206 4.350 0.002 0.000 0.193 169 E C 1.973 178.532 176.600 -0.068 0.000 0.985 169 E CA 0.477 56.852 56.400 -0.043 0.000 0.814 169 E CB -0.163 29.523 29.700 -0.023 0.000 0.752 169 E HN 0.538 nan 8.360 nan 0.000 0.466 170 E N 0.444 120.593 120.200 -0.085 0.000 2.216 170 E HA -0.069 4.283 4.350 0.002 0.000 0.192 170 E C 1.968 178.472 176.600 -0.161 0.000 0.988 170 E CA 0.255 56.598 56.400 -0.094 0.000 0.834 170 E CB 0.324 29.976 29.700 -0.079 0.000 0.772 170 E HN -0.046 nan 8.360 nan 0.000 0.479 171 V N 1.376 121.129 119.914 -0.269 0.000 2.490 171 V HA -0.255 3.866 4.120 0.002 0.000 0.250 171 V C 2.088 177.984 176.094 -0.330 0.000 1.061 171 V CA 1.865 63.841 62.300 -0.540 0.000 1.064 171 V CB -0.280 31.167 31.823 -0.627 0.000 0.670 171 V HN 0.228 nan 8.190 nan 0.000 0.461 172 K N -0.400 119.892 120.400 -0.180 0.000 2.062 172 K HA -0.128 4.193 4.320 0.002 0.000 0.205 172 K C 2.386 178.950 176.600 -0.060 0.000 1.051 172 K CA 1.168 57.396 56.287 -0.098 0.000 0.941 172 K CB -0.215 32.245 32.500 -0.067 0.000 0.719 172 K HN 0.288 nan 8.250 nan 0.000 0.440 173 R N 1.306 121.772 120.500 -0.056 0.000 2.081 173 R HA -0.090 4.251 4.340 0.002 0.000 0.235 173 R C 2.152 178.448 176.300 -0.007 0.000 1.131 173 R CA 1.100 57.184 56.100 -0.027 0.000 0.960 173 R CB -0.218 30.068 30.300 -0.025 0.000 0.856 173 R HN 0.120 nan 8.270 nan 0.000 0.436 174 L N 0.529 121.750 121.223 -0.004 0.000 2.017 174 L HA -0.196 4.145 4.340 0.002 0.000 0.208 174 L C 2.489 179.411 176.870 0.087 0.000 1.073 174 L CA 1.315 56.194 54.840 0.065 0.000 0.745 174 L CB -0.402 41.751 42.059 0.157 0.000 0.894 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 I N -0.444 120.171 120.570 0.075 0.000 2.315 175 I HA -0.345 3.826 4.170 0.002 0.000 0.251 175 I C 2.807 178.948 176.117 0.039 0.000 1.125 175 I CA 1.398 62.746 61.300 0.080 0.000 1.392 175 I CB -0.290 37.738 38.000 0.046 0.000 1.065 175 I HN 0.291 nan 8.210 nan 0.000 0.424 176 R N 0.742 121.256 120.500 0.022 0.000 2.128 176 R HA -0.031 4.310 4.340 0.002 0.000 0.211 176 R C 1.753 178.061 176.300 0.014 0.000 1.067 176 R CA 0.876 56.984 56.100 0.013 0.000 1.010 176 R CB 0.226 30.528 30.300 0.003 0.000 0.922 176 R HN 0.353 nan 8.270 nan 0.000 0.457 177 E N 0.060 120.270 120.200 0.017 0.000 2.431 177 E HA 0.090 4.441 4.350 0.002 0.000 0.200 177 E C 0.039 176.651 176.600 0.020 0.000 0.995 177 E CA -0.264 56.145 56.400 0.015 0.000 0.915 177 E CB 0.563 30.270 29.700 0.011 0.000 0.930 177 E HN 0.205 nan 8.360 nan 0.000 0.496 178 L N 3.129 124.372 121.223 0.032 0.000 2.418 178 L HA 0.044 4.385 4.340 0.002 0.000 0.274 178 L C 0.113 176.990 176.870 0.012 0.000 1.135 178 L CA -0.226 54.632 54.840 0.030 0.000 0.870 178 L CB 0.425 42.517 42.059 0.055 0.000 1.154 178 L HN 0.033 nan 8.230 nan 0.000 0.462 179 D N 4.303 124.705 120.400 0.004 0.000 2.531 179 D HA -0.156 4.485 4.640 0.002 0.000 0.239 179 D C 1.085 177.378 176.300 -0.011 0.000 1.144 179 D CA 0.460 54.458 54.000 -0.003 0.000 0.869 179 D CB 0.815 41.612 40.800 -0.005 0.000 1.160 179 D HN 0.570 nan 8.370 nan 0.000 0.484 180 I N 3.699 124.262 120.570 -0.013 0.000 2.567 180 I HA -0.263 3.908 4.170 0.002 0.000 0.257 180 I C 1.998 178.100 176.117 -0.024 0.000 1.184 180 I CA 1.198 62.484 61.300 -0.022 0.000 1.451 180 I CB 0.139 38.129 38.000 -0.017 0.000 1.089 180 I HN 0.531 nan 8.210 nan 0.000 0.441 181 A N -0.043 122.766 122.820 -0.019 0.000 1.972 181 A HA -0.213 4.108 4.320 0.002 0.000 0.219 181 A C 1.728 179.297 177.584 -0.026 0.000 1.169 181 A CA 1.799 53.825 52.037 -0.019 0.000 0.635 181 A CB -0.503 18.488 19.000 -0.015 0.000 0.810 181 A HN 0.441 nan 8.150 nan 0.000 0.446 182 D N -0.292 120.090 120.400 -0.029 0.000 2.378 182 D HA 0.083 4.724 4.640 0.002 0.000 0.227 182 D C 0.151 176.412 176.300 -0.065 0.000 1.012 182 D CA 0.267 54.244 54.000 -0.037 0.000 0.905 182 D CB -0.096 40.688 40.800 -0.026 0.000 0.895 182 D HN 0.178 nan 8.370 nan 0.000 0.532 183 V N 2.248 122.119 119.914 -0.071 0.000 2.530 183 V HA 0.144 4.265 4.120 0.002 0.000 0.282 183 V C -2.009 174.046 176.094 -0.064 0.000 1.048 183 V CA -1.631 60.603 62.300 -0.110 0.000 0.997 183 V CB 1.200 32.956 31.823 -0.113 0.000 0.987 183 V HN -0.117 nan 8.190 nan 0.000 0.477 184 P HA 0.201 nan 4.420 nan 0.000 0.262 184 P C 0.934 178.230 177.300 -0.007 0.000 1.182 184 P CA 1.437 64.502 63.100 -0.058 0.000 0.761 184 P CB 0.538 32.179 31.700 -0.098 0.000 0.795 185 G N 2.938 111.704 108.800 -0.056 0.000 2.194 185 G HA2 -0.183 3.778 3.960 0.002 0.000 0.236 185 G HA3 -0.183 3.778 3.960 0.002 0.000 0.236 185 G C 0.044 174.915 174.900 -0.047 0.000 0.987 185 G CA -0.526 44.513 45.100 -0.102 0.000 0.635 185 G HN 0.472 nan 8.290 nan 0.000 0.520 186 I N 2.682 123.246 120.570 -0.009 0.000 2.307 186 I HA 0.531 4.702 4.170 0.002 0.000 0.287 186 I C 1.202 177.308 176.117 -0.019 0.000 1.054 186 I CA -0.180 61.117 61.300 -0.004 0.000 1.218 186 I CB 0.220 38.225 38.000 0.008 0.000 1.398 186 I HN 0.167 nan 8.210 nan 0.000 0.475 187 G N 4.771 113.556 108.800 -0.024 0.000 2.557 187 G HA2 0.192 4.153 3.960 0.002 0.000 0.302 187 G HA3 0.192 4.153 3.960 0.002 0.000 0.302 187 G C 0.842 175.730 174.900 -0.020 0.000 1.311 187 G CA -0.436 44.650 45.100 -0.025 0.000 1.030 187 G HN 0.534 nan 8.290 nan 0.000 0.509 188 N N -0.550 118.138 118.700 -0.020 0.000 2.149 188 N HA -0.134 4.607 4.740 0.002 0.000 0.188 188 N C 2.170 177.670 175.510 -0.017 0.000 1.019 188 N CA 0.738 53.778 53.050 -0.017 0.000 0.857 188 N CB -0.054 38.423 38.487 -0.016 0.000 0.997 188 N HN 0.311 nan 8.380 nan 0.000 0.426 189 I N 1.341 121.900 120.570 -0.019 0.000 2.133 189 I HA -0.179 3.992 4.170 0.002 0.000 0.238 189 I C 2.092 178.198 176.117 -0.019 0.000 1.074 189 I CA 1.270 62.558 61.300 -0.019 0.000 1.342 189 I CB -1.563 36.424 38.000 -0.022 0.000 1.053 189 I HN 0.096 nan 8.210 nan 0.000 0.404 190 T N 1.513 116.056 114.554 -0.020 0.000 2.720 190 T HA -0.125 4.227 4.350 0.002 0.000 0.268 190 T C 2.045 176.737 174.700 -0.013 0.000 1.037 190 T CA 1.539 63.629 62.100 -0.017 0.000 1.144 190 T CB -0.350 68.509 68.868 -0.014 0.000 0.864 190 T HN 0.452 nan 8.240 nan 0.000 0.444 191 A N 1.708 124.520 122.820 -0.013 0.000 1.902 191 A HA -0.135 4.186 4.320 0.002 0.000 0.217 191 A C 2.328 179.905 177.584 -0.012 0.000 1.181 191 A CA 1.281 53.310 52.037 -0.012 0.000 0.623 191 A CB -0.357 18.635 19.000 -0.013 0.000 0.818 191 A HN 0.335 nan 8.150 nan 0.000 0.443 192 E N 0.158 120.350 120.200 -0.013 0.000 2.150 192 E HA -0.129 4.222 4.350 0.002 0.000 0.193 192 E C 1.922 178.514 176.600 -0.014 0.000 0.985 192 E CA 1.048 57.440 56.400 -0.013 0.000 0.814 192 E CB -0.264 29.429 29.700 -0.013 0.000 0.752 192 E HN 0.656 nan 8.360 nan 0.000 0.466 193 K N 0.463 120.853 120.400 -0.016 0.000 2.097 193 K HA -0.038 4.283 4.320 0.002 0.000 0.205 193 K C 2.327 178.917 176.600 -0.017 0.000 1.050 193 K CA 0.729 57.005 56.287 -0.018 0.000 0.938 193 K CB -0.092 32.395 32.500 -0.022 0.000 0.718 193 K HN 0.082 nan 8.250 nan 0.000 0.442 194 L N 0.930 122.144 121.223 -0.015 0.000 2.109 194 L HA -0.142 4.200 4.340 0.002 0.000 0.207 194 L C 2.243 179.106 176.870 -0.011 0.000 1.086 194 L CA 1.155 55.987 54.840 -0.013 0.000 0.760 194 L CB -0.279 41.774 42.059 -0.009 0.000 0.910 194 L HN 0.087 nan 8.230 nan 0.000 0.437 195 K N 0.469 120.863 120.400 -0.010 0.000 2.063 195 K HA -0.182 4.139 4.320 0.002 0.000 0.208 195 K C 2.088 178.683 176.600 -0.009 0.000 1.048 195 K CA 1.382 57.664 56.287 -0.009 0.000 0.928 195 K CB -0.080 32.415 32.500 -0.009 0.000 0.713 195 K HN 0.254 nan 8.250 nan 0.000 0.442 196 K N 0.660 121.054 120.400 -0.011 0.000 2.209 196 K HA -0.101 4.220 4.320 0.002 0.000 0.204 196 K C 1.751 178.344 176.600 -0.011 0.000 1.048 196 K CA 0.936 57.217 56.287 -0.011 0.000 0.940 196 K CB -0.051 32.441 32.500 -0.013 0.000 0.729 196 K HN 0.156 nan 8.250 nan 0.000 0.451 197 L N -0.168 121.047 121.223 -0.013 0.000 2.591 197 L HA 0.092 4.433 4.340 0.002 0.000 0.228 197 L C 1.043 177.908 176.870 -0.008 0.000 1.133 197 L CA 0.250 55.082 54.840 -0.013 0.000 0.880 197 L CB 0.017 42.066 42.059 -0.017 0.000 1.033 197 L HN 0.427 nan 8.230 nan 0.000 0.450 198 G N 0.892 109.687 108.800 -0.007 0.000 2.143 198 G HA2 -0.281 3.680 3.960 0.002 0.000 0.249 198 G HA3 -0.281 3.680 3.960 0.002 0.000 0.249 198 G C 0.182 175.080 174.900 -0.003 0.000 0.981 198 G CA -0.227 44.871 45.100 -0.004 0.000 0.665 198 G HN 0.302 nan 8.290 nan 0.000 0.528 199 I N 1.253 121.820 120.570 -0.004 0.000 2.297 199 I HA 0.296 4.467 4.170 0.002 0.000 0.291 199 I C 0.674 176.789 176.117 -0.004 0.000 1.033 199 I CA -0.653 60.645 61.300 -0.003 0.000 1.253 199 I CB 0.963 38.962 38.000 -0.003 0.000 1.396 199 I HN 0.023 nan 8.210 nan 0.000 0.476 200 N N 5.233 123.931 118.700 -0.003 0.000 2.210 200 N HA 0.159 4.901 4.740 0.002 0.000 0.203 200 N C -0.130 175.379 175.510 -0.003 0.000 1.175 200 N CA 0.101 53.149 53.050 -0.003 0.000 0.894 200 N CB 1.015 39.501 38.487 -0.002 0.000 1.041 200 N HN 0.479 nan 8.380 nan 0.000 0.506 201 K N 0.409 120.809 120.400 -0.001 0.000 2.512 201 K HA 0.361 4.682 4.320 0.002 0.000 0.263 201 K C 1.053 177.653 176.600 0.001 0.000 0.966 201 K CA -0.616 55.672 56.287 0.001 0.000 0.851 201 K CB 1.776 34.279 32.500 0.006 0.000 1.395 201 K HN -0.198 nan 8.250 nan 0.000 0.440 202 L N 0.842 122.065 121.223 0.000 0.000 2.043 202 L HA -0.229 4.112 4.340 0.002 0.000 0.212 202 L C 2.361 179.235 176.870 0.006 0.000 1.075 202 L CA 1.313 56.151 54.840 -0.005 0.000 0.752 202 L CB -0.436 41.626 42.059 0.004 0.000 0.891 202 L HN 0.496 nan 8.230 nan 0.000 0.432 203 V N 0.480 120.402 119.914 0.013 0.000 2.317 203 V HA -0.355 3.766 4.120 0.002 0.000 0.251 203 V C 2.048 178.149 176.094 0.012 0.000 1.065 203 V CA 2.517 64.824 62.300 0.013 0.000 1.049 203 V CB -0.402 31.428 31.823 0.011 0.000 0.651 203 V HN 0.520 nan 8.190 nan 0.000 0.450 204 D N 0.121 120.527 120.400 0.009 0.000 2.182 204 D HA -0.161 4.480 4.640 0.002 0.000 0.201 204 D C 2.282 178.591 176.300 0.014 0.000 0.986 204 D CA 1.892 55.898 54.000 0.010 0.000 0.847 204 D CB -0.776 40.027 40.800 0.006 0.000 0.942 204 D HN 0.744 nan 8.370 nan 0.000 0.467 205 T N -0.986 113.578 114.554 0.016 0.000 2.946 205 T HA -0.116 4.235 4.350 0.002 0.000 0.271 205 T C 1.972 176.698 174.700 0.042 0.000 1.104 205 T CA 0.621 62.738 62.100 0.027 0.000 1.114 205 T CB -0.482 68.402 68.868 0.027 0.000 0.867 205 T HN 0.199 nan 8.240 nan 0.000 0.513 206 L N 0.460 121.702 121.223 0.033 0.000 2.492 206 L HA 0.215 4.556 4.340 0.002 0.000 0.223 206 L C 1.750 178.640 176.870 0.033 0.000 1.132 206 L CA 0.326 55.187 54.840 0.036 0.000 0.850 206 L CB -0.064 42.009 42.059 0.025 0.000 0.966 206 L HN 0.207 nan 8.230 nan 0.000 0.454 207 S N 0.257 115.974 115.700 0.027 0.000 2.537 207 S HA 0.381 4.853 4.470 0.002 0.000 0.246 207 S C 0.077 174.692 174.600 0.024 0.000 1.036 207 S CA -0.178 58.036 58.200 0.023 0.000 1.041 207 S CB 0.097 63.306 63.200 0.015 0.000 0.799 207 S HN 0.204 nan 8.310 nan 0.000 0.456 208 I N 0.815 121.406 120.570 0.035 0.000 2.769 208 I HA 0.359 4.530 4.170 0.002 0.000 0.298 208 I C -1.185 174.964 176.117 0.053 0.000 1.128 208 I CA -0.764 60.554 61.300 0.031 0.000 1.031 208 I CB 1.634 39.645 38.000 0.018 0.000 1.235 208 I HN -0.110 nan 8.210 nan 0.000 0.423 209 E N 5.470 125.697 120.200 0.045 0.000 2.415 209 E HA -0.047 4.305 4.350 0.002 0.000 0.263 209 E C 0.355 177.009 176.600 0.089 0.000 0.995 209 E CA 0.253 56.697 56.400 0.072 0.000 0.915 209 E CB 0.637 30.365 29.700 0.048 0.000 0.951 209 E HN 0.585 nan 8.360 nan 0.000 0.449 210 F N 4.234 124.187 119.950 0.006 0.000 2.087 210 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 210 F C 1.474 177.278 175.800 0.007 0.000 1.100 210 F CA 1.963 59.968 58.000 0.008 0.000 1.226 210 F CB 0.181 39.187 39.000 0.009 0.000 0.983 210 F HN 0.433 nan 8.300 nan 0.000 0.479 211 D N 0.181 120.554 120.400 -0.045 0.000 2.221 211 D HA -0.216 4.425 4.640 0.002 0.000 0.204 211 D C 2.205 178.401 176.300 -0.173 0.000 0.982 211 D CA 1.287 55.204 54.000 -0.138 0.000 0.857 211 D CB -0.319 40.488 40.800 0.012 0.000 0.934 211 D HN 0.416 nan 8.370 nan 0.000 0.475 212 K N 0.576 120.905 120.400 -0.118 0.000 2.062 212 K HA -0.038 4.283 4.320 0.002 0.000 0.205 212 K C 2.310 178.828 176.600 -0.136 0.000 1.051 212 K CA 0.251 56.481 56.287 -0.094 0.000 0.941 212 K CB -0.021 32.451 32.500 -0.047 0.000 0.719 212 K HN 0.066 nan 8.250 nan 0.000 0.440 213 L N 1.371 122.485 121.223 -0.182 0.000 1.994 213 L HA -0.219 4.122 4.340 0.002 0.000 0.208 213 L C 2.660 179.371 176.870 -0.265 0.000 1.071 213 L CA 1.626 56.354 54.840 -0.187 0.000 0.745 213 L CB -0.414 41.541 42.059 -0.174 0.000 0.892 213 L HN 0.269 nan 8.230 nan 0.000 0.431 214 K N -0.317 119.785 120.400 -0.497 0.000 2.015 214 K HA -0.234 4.088 4.320 0.002 0.000 0.216 214 K C 1.844 178.304 176.600 -0.232 0.000 1.052 214 K CA 1.964 57.966 56.287 -0.474 0.000 0.937 214 K CB -0.567 31.507 32.500 -0.709 0.000 0.719 214 K HN 0.432 nan 8.250 nan 0.000 0.446 215 G N 0.536 109.222 108.800 -0.191 0.000 2.462 215 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 215 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 215 G C 1.342 176.190 174.900 -0.087 0.000 1.121 215 G CA 1.114 46.147 45.100 -0.111 0.000 0.758 215 G HN 0.316 nan 8.290 nan 0.000 0.559 216 M N 0.368 119.912 119.600 -0.094 0.000 2.357 216 M HA 0.298 4.779 4.480 0.002 0.000 0.266 216 M C 2.131 178.395 176.300 -0.060 0.000 1.095 216 M CA 0.842 56.102 55.300 -0.067 0.000 1.156 216 M CB 0.020 32.584 32.600 -0.060 0.000 1.365 216 M HN 0.398 nan 8.290 nan 0.000 0.447 217 I N -3.797 116.730 120.570 -0.071 0.000 4.227 217 I HA 0.591 4.762 4.170 0.002 0.000 0.334 217 I C 0.616 176.703 176.117 -0.051 0.000 1.341 217 I CA 0.080 61.349 61.300 -0.051 0.000 1.123 217 I CB 0.018 37.998 38.000 -0.034 0.000 1.097 217 I HN 0.251 nan 8.210 nan 0.000 0.399 218 G N 2.167 110.923 108.800 -0.074 0.000 2.650 218 G HA2 -0.190 3.771 3.960 0.002 0.000 0.686 218 G HA3 -0.190 3.771 3.960 0.002 0.000 0.686 218 G C -0.008 174.859 174.900 -0.055 0.000 1.205 218 G CA 0.091 45.156 45.100 -0.059 0.000 0.781 218 G HN 0.392 nan 8.290 nan 0.000 0.648 219 E N 0.427 120.615 120.200 -0.020 0.000 2.023 219 E HA -0.093 4.258 4.350 0.002 0.000 0.196 219 E C 2.897 179.574 176.600 0.127 0.000 1.003 219 E CA 2.307 58.748 56.400 0.068 0.000 0.809 219 E CB -0.229 29.537 29.700 0.111 0.000 0.755 219 E HN 1.196 nan 8.360 nan 0.000 0.449 220 A N 1.169 124.037 122.820 0.080 0.000 1.869 220 A HA -0.299 4.022 4.320 0.002 0.000 0.218 220 A C 2.155 179.803 177.584 0.106 0.000 1.203 220 A CA 2.391 54.475 52.037 0.079 0.000 0.638 220 A CB -0.689 18.323 19.000 0.020 0.000 0.831 220 A HN 0.207 nan 8.150 nan 0.000 0.450 221 K N -0.285 120.153 120.400 0.063 0.000 2.097 221 K HA 0.010 4.331 4.320 0.002 0.000 0.206 221 K C 1.990 178.690 176.600 0.166 0.000 1.049 221 K CA 1.516 57.860 56.287 0.096 0.000 0.933 221 K CB -0.456 32.063 32.500 0.031 0.000 0.717 221 K HN 0.388 nan 8.250 nan 0.000 0.442 222 A N 0.864 123.756 122.820 0.120 0.000 1.873 222 A HA -0.164 4.157 4.320 0.002 0.000 0.215 222 A C 1.914 179.673 177.584 0.292 0.000 1.186 222 A CA 1.756 53.876 52.037 0.139 0.000 0.616 222 A CB -0.421 18.546 19.000 -0.055 0.000 0.823 222 A HN 0.313 nan 8.150 nan 0.000 0.442 223 K N -1.627 118.985 120.400 0.354 0.000 2.057 223 K HA -0.173 4.148 4.320 0.002 0.000 0.207 223 K C 1.982 178.721 176.600 0.231 0.000 1.049 223 K CA 1.661 58.117 56.287 0.282 0.000 0.931 223 K CB -0.447 32.184 32.500 0.219 0.000 0.714 223 K HN 0.590 nan 8.250 nan 0.000 0.440 224 Y N 2.084 122.447 120.300 0.105 0.000 2.053 224 Y HA -0.269 4.283 4.550 0.003 0.000 0.277 224 Y C 1.842 177.770 175.900 0.047 0.000 1.159 224 Y CA 1.572 59.719 58.100 0.079 0.000 1.125 224 Y CB -0.537 37.938 38.460 0.025 0.000 0.969 224 Y HN -0.069 nan 8.280 nan 0.000 0.492 225 L N -0.388 120.812 121.223 -0.038 0.000 2.083 225 L HA -0.238 4.104 4.340 0.002 0.000 0.209 225 L C 2.507 179.331 176.870 -0.077 0.000 1.083 225 L CA 1.525 56.268 54.840 -0.162 0.000 0.752 225 L CB -0.545 41.506 42.059 -0.013 0.000 0.899 225 L HN 0.320 nan 8.230 nan 0.000 0.433 226 I N -1.117 119.470 120.570 0.029 0.000 2.315 226 I HA -0.245 3.926 4.170 0.002 0.000 0.248 226 I C 2.618 178.750 176.117 0.026 0.000 1.117 226 I CA 0.857 62.187 61.300 0.049 0.000 1.404 226 I CB -0.185 37.880 38.000 0.108 0.000 1.071 226 I HN 0.142 nan 8.210 nan 0.000 0.419 227 S N 1.002 116.723 115.700 0.034 0.000 2.351 227 S HA -0.175 4.296 4.470 0.002 0.000 0.220 227 S C 2.009 176.644 174.600 0.059 0.000 1.035 227 S CA 1.440 59.678 58.200 0.063 0.000 1.031 227 S CB -0.461 62.824 63.200 0.142 0.000 0.928 227 S HN 0.318 nan 8.310 nan 0.000 0.433 228 L N 1.068 122.275 121.223 -0.026 0.000 2.042 228 L HA -0.197 4.144 4.340 0.002 0.000 0.210 228 L C 2.755 179.658 176.870 0.054 0.000 1.076 228 L CA 1.305 56.138 54.840 -0.012 0.000 0.749 228 L CB -0.690 41.207 42.059 -0.269 0.000 0.893 228 L HN 0.340 nan 8.230 nan 0.000 0.432 229 A N -0.029 122.795 122.820 0.007 0.000 1.933 229 A HA -0.178 4.143 4.320 0.002 0.000 0.218 229 A C 2.294 179.896 177.584 0.030 0.000 1.175 229 A CA 1.369 53.420 52.037 0.024 0.000 0.628 229 A CB -0.417 18.590 19.000 0.011 0.000 0.814 229 A HN 0.353 nan 8.150 nan 0.000 0.444 230 R N -0.906 119.613 120.500 0.031 0.000 2.313 230 R HA 0.015 4.356 4.340 0.002 0.000 0.199 230 R C -0.113 176.205 176.300 0.030 0.000 0.958 230 R CA 0.548 56.663 56.100 0.025 0.000 1.047 230 R CB 0.018 30.330 30.300 0.020 0.000 0.955 230 R HN 0.495 nan 8.270 nan 0.000 0.481 231 D N 1.295 121.726 120.400 0.053 0.000 2.716 231 D HA -0.168 4.473 4.640 0.002 0.000 0.239 231 D C -0.442 175.896 176.300 0.063 0.000 1.125 231 D CA 0.960 54.994 54.000 0.057 0.000 0.681 231 D CB -0.826 39.977 40.800 0.006 0.000 1.070 231 D HN 0.527 nan 8.370 nan 0.000 0.432 232 E N -0.711 119.541 120.200 0.087 0.000 2.676 232 E HA 0.010 4.361 4.350 0.002 0.000 0.225 232 E C 0.232 176.878 176.600 0.078 0.000 0.944 232 E CA -0.561 55.875 56.400 0.061 0.000 1.156 232 E CB 0.484 30.203 29.700 0.032 0.000 1.117 232 E HN 0.413 nan 8.360 nan 0.000 0.523 233 Y N 2.114 122.427 120.300 0.021 0.000 2.620 233 Y HA 0.102 4.653 4.550 0.001 0.000 0.330 233 Y C -0.016 175.905 175.900 0.035 0.000 1.186 233 Y CA 0.325 58.436 58.100 0.018 0.000 1.467 233 Y CB 0.394 38.848 38.460 -0.010 0.000 1.262 233 Y HN -0.127 nan 8.280 nan 0.000 0.550 234 N N 3.600 121.873 118.700 -0.711 0.000 2.635 234 N HA 0.069 4.810 4.740 0.002 0.000 0.252 234 N C -1.974 173.228 175.510 -0.514 0.000 1.589 234 N CA -0.255 52.506 53.050 -0.481 0.000 0.828 234 N CB 0.124 38.498 38.487 -0.188 0.000 1.403 234 N HN 0.516 nan 8.380 nan 0.000 0.518 235 E N 1.576 121.285 120.200 -0.818 0.000 2.290 235 E HA 0.230 4.582 4.350 0.002 0.000 0.277 235 E C -2.084 174.389 176.600 -0.212 0.000 1.035 235 E CA -1.477 54.682 56.400 -0.401 0.000 0.873 235 E CB 0.546 30.073 29.700 -0.288 0.000 1.029 235 E HN 0.410 nan 8.360 nan 0.000 0.419 236 P HA 0.119 nan 4.420 nan 0.000 0.270 236 P C -0.178 177.087 177.300 -0.059 0.000 1.223 236 P CA -0.413 62.643 63.100 -0.073 0.000 0.785 236 P CB 0.684 32.354 31.700 -0.050 0.000 0.923 237 I N 2.681 123.237 120.570 -0.023 0.000 2.379 237 I HA 0.209 4.380 4.170 0.002 0.000 0.290 237 I C 1.320 177.449 176.117 0.019 0.000 1.063 237 I CA 0.329 61.631 61.300 0.002 0.000 1.351 237 I CB -0.187 37.852 38.000 0.064 0.000 1.410 237 I HN 0.399 nan 8.210 nan 0.000 0.505 238 R N 2.583 123.094 120.500 0.019 0.000 2.808 238 R HA 0.654 4.996 4.340 0.002 0.000 0.272 238 R C -0.964 175.362 176.300 0.043 0.000 0.995 238 R CA -0.821 55.295 56.100 0.027 0.000 0.917 238 R CB 0.826 31.133 30.300 0.011 0.000 1.217 238 R HN 0.338 nan 8.270 nan 0.000 0.471 239 T N 2.728 117.309 114.554 0.044 0.000 2.817 239 T HA 0.124 4.475 4.350 0.002 0.000 0.295 239 T C 0.022 174.751 174.700 0.047 0.000 0.958 239 T CA -0.042 62.089 62.100 0.051 0.000 1.157 239 T CB 0.092 68.988 68.868 0.046 0.000 0.898 239 T HN 0.291 nan 8.240 nan 0.000 0.536 240 R N 1.810 122.344 120.500 0.055 0.000 2.410 240 R HA 0.556 4.897 4.340 0.002 0.000 0.288 240 R C -0.207 176.126 176.300 0.055 0.000 1.051 240 R CA -0.786 55.345 56.100 0.051 0.000 1.021 240 R CB 0.998 31.333 30.300 0.057 0.000 1.032 240 R HN 0.512 nan 8.270 nan 0.000 0.481 241 V N -0.264 119.682 119.914 0.053 0.000 2.487 241 V HA 0.469 4.590 4.120 0.002 0.000 0.298 241 V C 0.121 176.263 176.094 0.080 0.000 1.028 241 V CA -1.327 61.014 62.300 0.069 0.000 0.860 241 V CB 1.603 33.468 31.823 0.070 0.000 0.991 241 V HN 0.675 nan 8.190 nan 0.000 0.427 242 R N 2.805 123.373 120.500 0.112 0.000 2.583 242 R HA 0.178 4.519 4.340 0.002 0.000 0.274 242 R C 0.429 176.811 176.300 0.135 0.000 0.998 242 R CA 0.217 56.399 56.100 0.137 0.000 1.081 242 R CB 0.621 31.045 30.300 0.207 0.000 0.940 242 R HN 0.758 nan 8.270 nan 0.000 0.413 243 K N 0.534 120.943 120.400 0.015 0.000 2.373 243 K HA 0.066 4.387 4.320 0.002 0.000 0.200 243 K C -0.085 176.272 176.600 -0.404 0.000 1.054 243 K CA 0.167 56.350 56.287 -0.174 0.000 1.065 243 K CB 0.838 33.262 32.500 -0.127 0.000 0.886 243 K HN 0.704 nan 8.250 nan 0.000 0.546 244 S N 0.034 115.641 115.700 -0.154 0.000 2.552 244 S HA 0.524 4.995 4.470 0.002 0.000 0.272 244 S C -1.349 173.366 174.600 0.191 0.000 1.150 244 S CA -1.057 57.093 58.200 -0.084 0.000 0.849 244 S CB 1.586 64.727 63.200 -0.098 0.000 1.113 244 S HN -0.069 nan 8.310 nan 0.000 0.458 245 I N 1.387 122.145 120.570 0.313 0.000 2.569 245 I HA 0.842 5.013 4.170 0.002 0.000 0.290 245 I C 0.511 176.784 176.117 0.259 0.000 1.088 245 I CA -0.201 61.267 61.300 0.281 0.000 1.047 245 I CB 1.441 39.620 38.000 0.298 0.000 1.237 245 I HN 1.173 nan 8.210 nan 0.000 0.421 246 G N 5.670 114.579 108.800 0.182 0.000 2.645 246 G HA2 0.778 4.739 3.960 0.002 0.000 0.292 246 G HA3 0.778 4.739 3.960 0.002 0.000 0.292 246 G C -1.492 173.487 174.900 0.131 0.000 1.415 246 G CA -0.558 44.631 45.100 0.147 0.000 0.785 246 G HN 0.340 nan 8.290 nan 0.000 0.483 247 R N -0.502 120.063 120.500 0.108 0.000 2.522 247 R HA 0.420 4.761 4.340 0.002 0.000 0.273 247 R C -1.808 174.534 176.300 0.070 0.000 1.133 247 R CA -0.533 55.627 56.100 0.100 0.000 0.969 247 R CB 1.580 31.959 30.300 0.132 0.000 1.235 247 R HN 0.679 nan 8.270 nan 0.000 0.433 248 I N 2.952 123.553 120.570 0.051 0.000 2.498 248 I HA 0.593 4.764 4.170 0.002 0.000 0.290 248 I C -0.568 175.565 176.117 0.027 0.000 1.032 248 I CA -0.944 60.372 61.300 0.028 0.000 1.073 248 I CB 1.855 39.859 38.000 0.007 0.000 1.251 248 I HN 0.411 nan 8.210 nan 0.000 0.426 249 V N 2.466 122.390 119.914 0.017 0.000 2.769 249 V HA 0.626 4.747 4.120 0.002 0.000 0.312 249 V C -0.165 175.888 176.094 -0.068 0.000 1.061 249 V CA -0.412 61.895 62.300 0.013 0.000 0.931 249 V CB 1.531 33.405 31.823 0.085 0.000 1.010 249 V HN 0.702 nan 8.190 nan 0.000 0.433 250 T N 5.763 120.275 114.554 -0.070 0.000 2.817 250 T HA 0.519 4.870 4.350 0.002 0.000 0.293 250 T C 0.165 174.723 174.700 -0.235 0.000 0.964 250 T CA -0.142 61.881 62.100 -0.128 0.000 1.085 250 T CB 0.696 69.520 68.868 -0.074 0.000 0.921 250 T HN 0.700 nan 8.240 nan 0.000 0.502 251 M N 2.381 121.723 119.600 -0.431 0.000 2.159 251 M HA 0.294 4.775 4.480 0.002 0.000 0.293 251 M C 1.896 178.060 176.300 -0.227 0.000 1.186 251 M CA -0.833 54.006 55.300 -0.768 0.000 1.073 251 M CB 0.499 32.522 32.600 -0.962 0.000 1.419 251 M HN 0.411 nan 8.290 nan 0.000 0.490 252 K N 1.256 121.652 120.400 -0.007 0.000 2.009 252 K HA -0.089 4.232 4.320 0.002 0.000 0.210 252 K C 0.479 177.101 176.600 0.036 0.000 1.049 252 K CA 1.662 58.005 56.287 0.094 0.000 0.929 252 K CB 0.126 32.733 32.500 0.179 0.000 0.714 252 K HN 0.792 nan 8.250 nan 0.000 0.440 253 R N -0.240 120.268 120.500 0.014 0.000 2.799 253 R HA 0.345 4.686 4.340 0.002 0.000 0.270 253 R C -0.497 175.787 176.300 -0.027 0.000 1.010 253 R CA -0.899 55.206 56.100 0.008 0.000 0.916 253 R CB 0.407 30.726 30.300 0.031 0.000 1.228 253 R HN -0.243 nan 8.270 nan 0.000 0.469 254 N N 0.240 118.927 118.700 -0.021 0.000 2.231 254 N HA 0.210 4.951 4.740 0.002 0.000 0.223 254 N C -0.638 174.858 175.510 -0.023 0.000 1.329 254 N CA 0.480 53.510 53.050 -0.033 0.000 0.889 254 N CB 0.597 39.072 38.487 -0.019 0.000 1.125 254 N HN 0.637 nan 8.380 nan 0.000 0.447 255 S N -1.368 114.317 115.700 -0.026 0.000 2.686 255 S HA 0.379 4.850 4.470 0.002 0.000 0.273 255 S C -1.113 173.478 174.600 -0.016 0.000 1.060 255 S CA -0.730 57.463 58.200 -0.012 0.000 0.845 255 S CB 0.520 63.720 63.200 0.001 0.000 1.086 255 S HN 0.597 nan 8.310 nan 0.000 0.461 256 R N 0.912 121.408 120.500 -0.006 0.000 2.549 256 R HA 0.241 4.582 4.340 0.002 0.000 0.399 256 R C -0.211 176.088 176.300 -0.002 0.000 0.964 256 R CA -0.444 55.652 56.100 -0.008 0.000 1.173 256 R CB 0.380 30.677 30.300 -0.006 0.000 1.535 256 R HN 0.557 nan 8.270 nan 0.000 0.551 257 N N 2.087 120.790 118.700 0.004 0.000 2.408 257 N HA 0.008 4.749 4.740 0.002 0.000 0.257 257 N C 0.939 176.453 175.510 0.007 0.000 1.064 257 N CA -0.025 53.030 53.050 0.010 0.000 0.952 257 N CB 1.459 39.957 38.487 0.017 0.000 1.093 257 N HN 0.043 nan 8.380 nan 0.000 0.490 258 L N 4.529 125.754 121.223 0.003 0.000 1.990 258 L HA -0.138 4.203 4.340 0.002 0.000 0.213 258 L C 1.865 178.727 176.870 -0.012 0.000 1.072 258 L CA 1.876 56.712 54.840 -0.008 0.000 0.755 258 L CB -0.356 41.705 42.059 0.003 0.000 0.889 258 L HN 0.570 nan 8.230 nan 0.000 0.432 259 E N -0.398 119.806 120.200 0.007 0.000 2.265 259 E HA -0.257 4.094 4.350 0.002 0.000 0.196 259 E C 2.034 178.642 176.600 0.012 0.000 0.996 259 E CA 1.146 57.554 56.400 0.013 0.000 0.832 259 E CB -0.086 29.631 29.700 0.027 0.000 0.756 259 E HN 0.704 nan 8.360 nan 0.000 0.491 260 E N -0.178 120.039 120.200 0.027 0.000 2.318 260 E HA 0.013 4.364 4.350 0.002 0.000 0.193 260 E C 1.863 178.541 176.600 0.130 0.000 0.998 260 E CA 0.093 56.532 56.400 0.065 0.000 0.859 260 E CB 0.262 30.004 29.700 0.071 0.000 0.812 260 E HN 0.190 nan 8.360 nan 0.000 0.492 261 I N 0.289 120.901 120.570 0.069 0.000 2.731 261 I HA -0.095 4.076 4.170 0.002 0.000 0.260 261 I C 2.098 178.209 176.117 -0.011 0.000 1.138 261 I CA 0.276 61.629 61.300 0.090 0.000 1.461 261 I CB -0.024 37.971 38.000 -0.008 0.000 1.128 261 I HN -0.074 nan 8.210 nan 0.000 0.438 262 K N 1.331 121.622 120.400 -0.182 0.000 2.077 262 K HA -0.200 4.122 4.320 0.002 0.000 0.213 262 K C -0.583 175.615 176.600 -0.670 0.000 1.051 262 K CA 2.036 57.988 56.287 -0.558 0.000 0.929 262 K CB -1.328 30.870 32.500 -0.504 0.000 0.715 262 K HN 0.329 nan 8.250 nan 0.000 0.451 263 P HA -0.186 nan 4.420 nan 0.000 0.217 263 P C 0.991 178.218 177.300 -0.122 0.000 1.150 263 P CA 1.553 64.574 63.100 -0.132 0.000 0.832 263 P CB -0.052 31.552 31.700 -0.160 0.000 0.787 264 Y N -0.105 120.139 120.300 -0.094 0.000 2.163 264 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 264 Y C 2.693 178.551 175.900 -0.071 0.000 1.136 264 Y CA 0.862 58.929 58.100 -0.054 0.000 1.147 264 Y CB -1.446 36.981 38.460 -0.056 0.000 0.987 264 Y HN -0.155 nan 8.280 nan 0.000 0.509 265 L N -0.922 120.295 121.223 -0.010 0.000 1.989 265 L HA -0.224 4.117 4.340 0.002 0.000 0.211 265 L C 1.981 178.840 176.870 -0.019 0.000 1.071 265 L CA 1.817 56.601 54.840 -0.093 0.000 0.749 265 L CB -0.949 40.944 42.059 -0.277 0.000 0.890 265 L HN 0.063 nan 8.230 nan 0.000 0.431 266 F N 0.119 120.020 119.950 -0.082 0.000 2.134 266 F HA -0.138 4.390 4.527 0.002 0.000 0.299 266 F C 2.809 178.584 175.800 -0.041 0.000 1.097 266 F CA 1.526 59.398 58.000 -0.213 0.000 1.264 266 F CB -1.175 37.755 39.000 -0.118 0.000 1.001 266 F HN 0.159 nan 8.300 nan 0.000 0.479 267 R N 0.473 121.098 120.500 0.208 0.000 2.105 267 R HA -0.157 4.184 4.340 0.002 0.000 0.239 267 R C 2.288 178.685 176.300 0.163 0.000 1.135 267 R CA 1.380 57.576 56.100 0.159 0.000 0.967 267 R CB -0.418 29.944 30.300 0.104 0.000 0.861 267 R HN 0.233 nan 8.270 nan 0.000 0.442 268 A N 0.850 123.764 122.820 0.157 0.000 1.930 268 A HA -0.106 4.215 4.320 0.002 0.000 0.217 268 A C 2.118 179.846 177.584 0.241 0.000 1.175 268 A CA 1.239 53.376 52.037 0.167 0.000 0.627 268 A CB -0.385 18.690 19.000 0.126 0.000 0.815 268 A HN 0.348 nan 8.150 nan 0.000 0.443 269 I N -0.514 120.206 120.570 0.251 0.000 2.252 269 I HA -0.194 3.977 4.170 0.002 0.000 0.245 269 I C 2.468 178.832 176.117 0.411 0.000 1.102 269 I CA 1.112 62.645 61.300 0.389 0.000 1.385 269 I CB -0.372 37.742 38.000 0.191 0.000 1.064 269 I HN 0.262 nan 8.210 nan 0.000 0.414 270 E N 1.059 121.435 120.200 0.293 0.000 2.058 270 E HA -0.239 4.112 4.350 0.002 0.000 0.194 270 E C 2.049 178.816 176.600 0.278 0.000 0.997 270 E CA 1.428 57.994 56.400 0.276 0.000 0.801 270 E CB -0.276 29.551 29.700 0.211 0.000 0.746 270 E HN 0.568 nan 8.360 nan 0.000 0.450 271 E N 0.421 120.760 120.200 0.233 0.000 2.072 271 E HA -0.089 4.262 4.350 0.002 0.000 0.191 271 E C 2.207 178.971 176.600 0.273 0.000 0.985 271 E CA 1.030 57.557 56.400 0.212 0.000 0.801 271 E CB -0.033 29.759 29.700 0.153 0.000 0.750 271 E HN 0.057 nan 8.360 nan 0.000 0.452 272 S N 0.344 116.225 115.700 0.301 0.000 2.382 272 S HA -0.151 4.321 4.470 0.002 0.000 0.228 272 S C 1.745 176.420 174.600 0.125 0.000 1.027 272 S CA 0.994 59.366 58.200 0.287 0.000 0.991 272 S CB -0.303 63.195 63.200 0.497 0.000 0.823 272 S HN 0.307 nan 8.310 nan 0.000 0.469 273 Y N -0.100 120.253 120.300 0.088 0.000 2.263 273 Y HA -0.112 4.439 4.550 0.002 0.000 0.292 273 Y C 2.295 178.212 175.900 0.027 0.000 1.130 273 Y CA 1.302 59.386 58.100 -0.027 0.000 1.179 273 Y CB -0.414 38.029 38.460 -0.028 0.000 0.998 273 Y HN 0.319 nan 8.280 nan 0.000 0.532 274 Y N 1.120 121.494 120.300 0.124 0.000 2.128 274 Y HA -0.301 4.250 4.550 0.002 0.000 0.284 274 Y C 2.467 178.377 175.900 0.016 0.000 1.154 274 Y CA 2.109 60.247 58.100 0.064 0.000 1.149 274 Y CB -0.354 38.146 38.460 0.068 0.000 0.976 274 Y HN -0.039 nan 8.280 nan 0.000 0.505 275 K N 0.110 120.576 120.400 0.111 0.000 2.211 275 K HA -0.132 4.189 4.320 0.002 0.000 0.203 275 K C 2.041 178.572 176.600 -0.117 0.000 1.050 275 K CA 1.202 57.490 56.287 0.003 0.000 0.945 275 K CB -0.276 32.297 32.500 0.123 0.000 0.732 275 K HN 0.441 nan 8.250 nan 0.000 0.451 276 L N 0.449 121.573 121.223 -0.166 0.000 2.079 276 L HA -0.254 4.087 4.340 0.002 0.000 0.210 276 L C 1.236 177.929 176.870 -0.295 0.000 1.081 276 L CA 1.329 55.989 54.840 -0.300 0.000 0.752 276 L CB -0.440 41.327 42.059 -0.486 0.000 0.896 276 L HN 0.479 nan 8.230 nan 0.000 0.433 277 D N -0.853 119.396 120.400 -0.252 0.000 4.352 277 D HA -0.305 4.336 4.640 0.002 0.000 0.135 277 D C 1.127 177.314 176.300 -0.189 0.000 0.758 277 D CA 2.001 55.864 54.000 -0.227 0.000 1.133 277 D CB -0.699 39.974 40.800 -0.211 0.000 0.571 277 D HN 0.144 nan 8.370 nan 0.000 0.555 278 K N 0.788 121.079 120.400 -0.181 0.000 2.374 278 K HA 0.160 4.482 4.320 0.002 0.000 0.196 278 K C 0.418 176.903 176.600 -0.191 0.000 1.023 278 K CA -0.018 56.179 56.287 -0.150 0.000 1.103 278 K CB 0.418 32.852 32.500 -0.110 0.000 0.848 278 K HN 0.186 nan 8.250 nan 0.000 0.528 279 R N 1.415 121.731 120.500 -0.306 0.000 2.438 279 R HA 0.214 4.555 4.340 0.002 0.000 0.287 279 R C -0.160 175.904 176.300 -0.394 0.000 1.077 279 R CA -0.039 55.794 56.100 -0.445 0.000 1.034 279 R CB 0.646 30.416 30.300 -0.883 0.000 0.993 279 R HN -0.067 nan 8.270 nan 0.000 0.459 280 I N 4.724 125.152 120.570 -0.237 0.000 2.410 280 I HA 0.302 4.473 4.170 0.002 0.000 0.286 280 I C -2.167 173.997 176.117 0.079 0.000 1.009 280 I CA -3.016 58.226 61.300 -0.096 0.000 1.111 280 I CB 1.395 39.386 38.000 -0.015 0.000 1.262 280 I HN 0.377 nan 8.210 nan 0.000 0.443 281 P HA 0.352 nan 4.420 nan 0.000 0.281 281 P C -0.210 177.243 177.300 0.255 0.000 1.249 281 P CA -0.495 62.837 63.100 0.388 0.000 0.810 281 P CB 1.898 33.898 31.700 0.499 0.000 1.008 282 K N 0.201 120.747 120.400 0.244 0.000 2.355 282 K HA 0.372 4.693 4.320 0.002 0.000 0.198 282 K C 0.583 177.351 176.600 0.280 0.000 1.039 282 K CA 0.021 56.425 56.287 0.194 0.000 1.075 282 K CB 0.874 33.459 32.500 0.141 0.000 0.870 282 K HN 0.497 nan 8.250 nan 0.000 0.540 283 A N 1.574 124.568 122.820 0.290 0.000 2.401 283 A HA 0.708 5.029 4.320 0.002 0.000 0.310 283 A C -1.301 176.481 177.584 0.330 0.000 1.075 283 A CA -0.679 51.528 52.037 0.282 0.000 0.746 283 A CB 1.355 20.473 19.000 0.197 0.000 1.277 283 A HN 0.203 nan 8.150 nan 0.000 0.425 284 I N 1.099 121.798 120.570 0.215 0.000 2.656 284 I HA 0.590 4.761 4.170 0.002 0.000 0.292 284 I C -1.686 174.343 176.117 -0.146 0.000 1.144 284 I CA -0.517 60.819 61.300 0.060 0.000 1.038 284 I CB 1.900 40.013 38.000 0.188 0.000 1.244 284 I HN 0.877 nan 8.210 nan 0.000 0.420 285 H N 4.793 123.759 119.070 -0.172 0.000 2.679 285 H HA 0.545 5.102 4.556 0.002 0.000 0.360 285 H C -1.031 174.212 175.328 -0.142 0.000 1.105 285 H CA -0.383 55.594 56.048 -0.119 0.000 1.196 285 H CB 2.417 32.118 29.762 -0.101 0.000 1.636 285 H HN 0.218 nan 8.280 nan 0.000 0.531 286 V N 4.097 124.007 119.914 -0.005 0.000 2.427 286 V HA 0.355 4.477 4.120 0.002 0.000 0.286 286 V C -0.423 175.671 176.094 -0.001 0.000 1.034 286 V CA -0.636 61.651 62.300 -0.022 0.000 0.893 286 V CB 1.598 33.407 31.823 -0.023 0.000 0.982 286 V HN 0.500 nan 8.190 nan 0.000 0.452 287 V N 4.042 123.948 119.914 -0.012 0.000 2.495 287 V HA 0.868 4.989 4.120 0.002 0.000 0.298 287 V C 0.173 176.253 176.094 -0.023 0.000 1.031 287 V CA -0.497 61.796 62.300 -0.012 0.000 0.871 287 V CB 1.645 33.459 31.823 -0.016 0.000 0.988 287 V HN 0.983 nan 8.190 nan 0.000 0.432 288 A N 4.043 126.849 122.820 -0.023 0.000 2.386 288 A HA 0.877 5.198 4.320 0.002 0.000 0.311 288 A C -1.033 176.533 177.584 -0.031 0.000 1.068 288 A CA -0.597 51.421 52.037 -0.032 0.000 0.743 288 A CB 1.945 20.926 19.000 -0.031 0.000 1.258 288 A HN 0.650 nan 8.150 nan 0.000 0.429 289 V N 3.008 122.899 119.914 -0.038 0.000 2.334 289 V HA 0.412 4.534 4.120 0.002 0.000 0.281 289 V C 0.840 176.913 176.094 -0.035 0.000 1.016 289 V CA -0.075 62.205 62.300 -0.033 0.000 0.832 289 V CB 1.150 32.952 31.823 -0.036 0.000 0.999 289 V HN 1.126 nan 8.190 nan 0.000 0.439 290 T N 1.180 115.718 114.554 -0.027 0.000 2.701 290 T HA 0.121 4.472 4.350 0.002 0.000 0.303 290 T C 1.314 176.000 174.700 -0.023 0.000 1.030 290 T CA 0.217 62.302 62.100 -0.025 0.000 1.010 290 T CB 0.687 69.544 68.868 -0.019 0.000 1.007 290 T HN 0.833 nan 8.240 nan 0.000 0.532 291 E N 0.853 121.041 120.200 -0.020 0.000 2.118 291 E HA -0.218 4.133 4.350 0.002 0.000 0.195 291 E C 0.993 177.587 176.600 -0.010 0.000 0.992 291 E CA 1.462 57.853 56.400 -0.015 0.000 0.804 291 E CB -0.462 29.230 29.700 -0.012 0.000 0.741 291 E HN 0.851 nan 8.360 nan 0.000 0.458 292 D N 1.895 122.288 120.400 -0.010 0.000 2.400 292 D HA -0.037 4.604 4.640 0.002 0.000 0.243 292 D C 0.795 177.090 176.300 -0.009 0.000 1.184 292 D CA -0.001 53.994 54.000 -0.008 0.000 0.853 292 D CB -0.253 40.542 40.800 -0.009 0.000 0.944 292 D HN 0.348 nan 8.370 nan 0.000 0.501 293 L N -1.019 120.198 121.223 -0.011 0.000 4.367 293 L HA -0.259 4.082 4.340 0.002 0.000 0.424 293 L C -0.310 176.552 176.870 -0.014 0.000 1.152 293 L CA 0.617 55.449 54.840 -0.012 0.000 0.974 293 L CB -1.806 40.248 42.059 -0.008 0.000 2.012 293 L HN 0.090 nan 8.230 nan 0.000 0.922 294 D N -0.106 120.285 120.400 -0.015 0.000 2.339 294 D HA 0.554 5.195 4.640 0.002 0.000 0.245 294 D C 0.043 176.333 176.300 -0.018 0.000 1.115 294 D CA 0.001 53.992 54.000 -0.016 0.000 0.917 294 D CB 0.913 41.705 40.800 -0.014 0.000 1.192 294 D HN -0.006 nan 8.370 nan 0.000 0.428 295 I N 1.972 122.531 120.570 -0.018 0.000 2.382 295 I HA 0.274 4.445 4.170 0.002 0.000 0.285 295 I C -0.583 175.524 176.117 -0.017 0.000 1.007 295 I CA -0.651 60.637 61.300 -0.019 0.000 1.142 295 I CB 1.565 39.553 38.000 -0.021 0.000 1.289 295 I HN 0.007 nan 8.210 nan 0.000 0.453 296 V N 6.443 126.348 119.914 -0.016 0.000 2.628 296 V HA 0.907 5.028 4.120 0.002 0.000 0.306 296 V C -0.402 175.689 176.094 -0.005 0.000 1.045 296 V CA -0.055 62.239 62.300 -0.011 0.000 0.905 296 V CB 2.110 33.926 31.823 -0.012 0.000 0.997 296 V HN 0.856 nan 8.190 nan 0.000 0.436 297 S N 6.777 122.481 115.700 0.007 0.000 2.588 297 S HA 0.845 5.316 4.470 0.002 0.000 0.275 297 S C -1.288 173.333 174.600 0.035 0.000 1.130 297 S CA -1.061 57.156 58.200 0.027 0.000 0.855 297 S CB 2.451 65.682 63.200 0.052 0.000 1.116 297 S HN 0.740 nan 8.310 nan 0.000 0.472 298 R N 0.253 120.768 120.500 0.026 0.000 2.548 298 R HA 0.748 5.090 4.340 0.002 0.000 0.280 298 R C -0.137 176.096 176.300 -0.113 0.000 1.061 298 R CA -0.327 55.758 56.100 -0.024 0.000 0.915 298 R CB 1.642 31.921 30.300 -0.036 0.000 1.210 298 R HN 1.075 nan 8.270 nan 0.000 0.442 299 G N 0.657 109.292 108.800 -0.275 0.000 2.949 299 G HA2 0.778 4.740 3.960 0.002 0.000 0.285 299 G HA3 0.778 4.740 3.960 0.002 0.000 0.285 299 G C -1.373 173.241 174.900 -0.476 0.000 1.395 299 G CA -0.592 44.102 45.100 -0.677 0.000 0.901 299 G HN 0.380 nan 8.290 nan 0.000 0.519 300 R N -0.786 119.426 120.500 -0.480 0.000 2.579 300 R HA 0.504 4.845 4.340 0.002 0.000 0.260 300 R C -1.700 174.414 176.300 -0.310 0.000 1.103 300 R CA -0.441 55.421 56.100 -0.396 0.000 0.942 300 R CB 1.671 31.674 30.300 -0.495 0.000 1.251 300 R HN 0.585 nan 8.270 nan 0.000 0.450 301 T N 4.529 118.920 114.554 -0.271 0.000 2.797 301 T HA 0.565 4.917 4.350 0.002 0.000 0.279 301 T C -0.876 173.739 174.700 -0.143 0.000 0.991 301 T CA -0.297 61.767 62.100 -0.061 0.000 0.979 301 T CB 0.438 69.303 68.868 -0.005 0.000 0.943 301 T HN 0.256 nan 8.240 nan 0.000 0.444 302 F N 2.796 122.682 119.950 -0.107 0.000 2.509 302 F HA 0.485 5.013 4.527 0.002 0.000 0.334 302 F C -1.419 174.245 175.800 -0.225 0.000 1.060 302 F CA -2.848 55.028 58.000 -0.207 0.000 0.997 302 F CB 0.365 39.120 39.000 -0.408 0.000 1.271 302 F HN 0.283 nan 8.300 nan 0.000 0.488 303 P HA 0.018 nan 4.420 nan 0.000 0.253 303 P C -0.887 176.454 177.300 0.069 0.000 1.281 303 P CA 0.922 64.046 63.100 0.041 0.000 0.792 303 P CB -0.490 31.273 31.700 0.106 0.000 1.193 304 H N -4.015 115.138 119.070 0.138 0.000 2.933 304 H HA 0.642 5.199 4.556 0.002 0.000 0.310 304 H C 0.068 175.427 175.328 0.052 0.000 1.351 304 H CA -1.017 55.077 56.048 0.076 0.000 1.137 304 H CB -0.017 29.772 29.762 0.045 0.000 1.853 304 H HN -0.114 nan 8.280 nan 0.000 0.539 305 G N -0.002 108.940 108.800 0.237 0.000 2.554 305 G HA2 0.394 4.355 3.960 0.002 0.000 0.238 305 G HA3 0.394 4.355 3.960 0.002 0.000 0.238 305 G C -0.394 174.588 174.900 0.137 0.000 1.259 305 G CA -0.610 44.580 45.100 0.150 0.000 0.843 305 G HN 0.599 nan 8.290 nan 0.000 0.582 306 I N 1.429 122.033 120.570 0.056 0.000 2.336 306 I HA 0.212 4.383 4.170 0.002 0.000 0.292 306 I C 0.813 176.982 176.117 0.086 0.000 0.991 306 I CA -0.497 60.801 61.300 -0.003 0.000 1.227 306 I CB 1.574 39.609 38.000 0.059 0.000 1.366 306 I HN 0.554 nan 8.210 nan 0.000 0.466 307 S N 5.273 120.989 115.700 0.027 0.000 2.652 307 S HA 0.269 4.740 4.470 0.002 0.000 0.270 307 S C 0.942 175.493 174.600 -0.082 0.000 1.243 307 S CA -0.732 57.469 58.200 0.001 0.000 0.999 307 S CB 1.930 65.102 63.200 -0.047 0.000 0.973 307 S HN 0.725 nan 8.310 nan 0.000 0.544 308 K N 0.443 120.663 120.400 -0.301 0.000 2.103 308 K HA -0.170 4.151 4.320 0.002 0.000 0.207 308 K C 1.525 178.007 176.600 -0.197 0.000 1.048 308 K CA 1.792 57.730 56.287 -0.582 0.000 0.930 308 K CB -0.291 31.801 32.500 -0.679 0.000 0.716 308 K HN 0.706 nan 8.250 nan 0.000 0.444 309 E N -0.208 119.881 120.200 -0.184 0.000 2.051 309 E HA -0.132 4.219 4.350 0.002 0.000 0.192 309 E C 1.958 178.555 176.600 -0.005 0.000 0.991 309 E CA 1.835 58.150 56.400 -0.142 0.000 0.799 309 E CB -0.540 29.077 29.700 -0.137 0.000 0.748 309 E HN 0.250 nan 8.360 nan 0.000 0.449 310 T N 0.563 115.116 114.554 -0.001 0.000 2.746 310 T HA -0.143 4.208 4.350 0.002 0.000 0.267 310 T C 1.929 176.713 174.700 0.141 0.000 1.039 310 T CA 1.339 63.463 62.100 0.039 0.000 1.142 310 T CB -0.416 68.416 68.868 -0.060 0.000 0.866 310 T HN 0.301 nan 8.240 nan 0.000 0.444 311 A N 0.302 123.233 122.820 0.185 0.000 1.908 311 A HA -0.122 4.199 4.320 0.002 0.000 0.218 311 A C 2.036 179.819 177.584 0.331 0.000 1.181 311 A CA 1.490 53.739 52.037 0.354 0.000 0.627 311 A CB -1.085 18.191 19.000 0.459 0.000 0.818 311 A HN 0.589 nan 8.150 nan 0.000 0.445 312 Y N 1.197 121.553 120.300 0.093 0.000 2.089 312 Y HA -0.271 4.280 4.550 0.002 0.000 0.282 312 Y C 3.283 179.282 175.900 0.166 0.000 1.139 312 Y CA 2.161 60.309 58.100 0.080 0.000 1.123 312 Y CB -0.218 38.128 38.460 -0.190 0.000 0.980 312 Y HN 0.512 nan 8.280 nan 0.000 0.493 313 S N -0.386 115.478 115.700 0.273 0.000 2.368 313 S HA -0.233 4.238 4.470 0.002 0.000 0.225 313 S C 1.856 176.585 174.600 0.215 0.000 1.030 313 S CA 1.430 59.759 58.200 0.215 0.000 0.999 313 S CB -0.502 62.789 63.200 0.152 0.000 0.844 313 S HN 0.391 nan 8.310 nan 0.000 0.459 314 E N 2.541 122.885 120.200 0.241 0.000 2.051 314 E HA -0.135 4.216 4.350 0.002 0.000 0.192 314 E C 2.268 178.982 176.600 0.189 0.000 0.991 314 E CA 1.732 58.281 56.400 0.249 0.000 0.799 314 E CB -0.714 29.226 29.700 0.399 0.000 0.748 314 E HN 0.702 nan 8.360 nan 0.000 0.449 315 S N -0.702 115.121 115.700 0.205 0.000 2.400 315 S HA -0.157 4.314 4.470 0.002 0.000 0.232 315 S C 2.114 176.782 174.600 0.113 0.000 1.025 315 S CA 1.382 59.668 58.200 0.143 0.000 0.993 315 S CB -0.708 62.586 63.200 0.156 0.000 0.808 315 S HN 0.127 nan 8.310 nan 0.000 0.478 316 V N 2.338 122.352 119.914 0.166 0.000 2.358 316 V HA -0.157 3.964 4.120 0.002 0.000 0.246 316 V C 2.717 178.859 176.094 0.080 0.000 1.047 316 V CA 2.096 64.474 62.300 0.129 0.000 1.035 316 V CB -0.707 31.235 31.823 0.199 0.000 0.658 316 V HN 0.537 nan 8.190 nan 0.000 0.452 317 K N 0.062 120.515 120.400 0.088 0.000 2.026 317 K HA -0.112 4.209 4.320 0.002 0.000 0.208 317 K C 2.131 178.749 176.600 0.030 0.000 1.048 317 K CA 1.393 57.715 56.287 0.058 0.000 0.929 317 K CB -0.402 32.136 32.500 0.062 0.000 0.713 317 K HN 0.339 nan 8.250 nan 0.000 0.439 318 L N 0.914 122.153 121.223 0.026 0.000 2.083 318 L HA -0.194 4.147 4.340 0.002 0.000 0.209 318 L C 2.482 179.349 176.870 -0.005 0.000 1.083 318 L CA 0.527 55.365 54.840 -0.003 0.000 0.752 318 L CB -0.464 41.587 42.059 -0.013 0.000 0.899 318 L HN 0.178 nan 8.230 nan 0.000 0.433 319 L N -0.382 120.841 121.223 0.000 0.000 2.056 319 L HA -0.192 4.149 4.340 0.002 0.000 0.207 319 L C 2.508 179.373 176.870 -0.008 0.000 1.078 319 L CA 1.670 56.502 54.840 -0.013 0.000 0.749 319 L CB -0.573 41.470 42.059 -0.027 0.000 0.901 319 L HN 0.234 nan 8.230 nan 0.000 0.433 320 Q N -0.349 119.453 119.800 0.003 0.000 2.124 320 Q HA -0.257 4.084 4.340 0.002 0.000 0.202 320 Q C 2.195 178.196 176.000 0.001 0.000 0.977 320 Q CA 1.785 57.592 55.803 0.006 0.000 0.850 320 Q CB -0.245 28.504 28.738 0.018 0.000 0.901 320 Q HN 0.553 nan 8.270 nan 0.000 0.429 321 K N 0.976 121.375 120.400 -0.001 0.000 2.148 321 K HA -0.111 4.210 4.320 0.002 0.000 0.204 321 K C 1.890 178.484 176.600 -0.010 0.000 1.050 321 K CA 0.746 57.028 56.287 -0.007 0.000 0.942 321 K CB 0.055 32.547 32.500 -0.014 0.000 0.724 321 K HN 0.139 nan 8.250 nan 0.000 0.446 322 I N 1.020 121.583 120.570 -0.011 0.000 2.133 322 I HA -0.290 3.881 4.170 0.002 0.000 0.238 322 I C 2.165 178.275 176.117 -0.011 0.000 1.074 322 I CA 1.085 62.378 61.300 -0.013 0.000 1.342 322 I CB -0.216 37.774 38.000 -0.015 0.000 1.053 322 I HN 0.157 nan 8.210 nan 0.000 0.404 323 L N 0.756 121.972 121.223 -0.011 0.000 2.127 323 L HA -0.234 4.107 4.340 0.002 0.000 0.211 323 L C 2.584 179.450 176.870 -0.007 0.000 1.089 323 L CA 1.762 56.596 54.840 -0.010 0.000 0.757 323 L CB -0.674 41.380 42.059 -0.008 0.000 0.899 323 L HN 0.424 nan 8.230 nan 0.000 0.434 324 E N 0.076 120.273 120.200 -0.005 0.000 2.216 324 E HA -0.171 4.180 4.350 0.002 0.000 0.192 324 E C 1.253 177.850 176.600 -0.005 0.000 0.988 324 E CA 0.853 57.251 56.400 -0.003 0.000 0.834 324 E CB -0.123 29.576 29.700 -0.002 0.000 0.772 324 E HN 0.531 nan 8.360 nan 0.000 0.479 325 E N 0.600 120.796 120.200 -0.007 0.000 2.444 325 E HA 0.132 4.483 4.350 0.002 0.000 0.191 325 E C -0.795 175.800 176.600 -0.008 0.000 1.041 325 E CA 0.004 56.399 56.400 -0.008 0.000 0.883 325 E CB 0.321 30.015 29.700 -0.009 0.000 1.024 325 E HN 0.184 nan 8.360 nan 0.000 0.470 326 D N -0.051 120.344 120.400 -0.008 0.000 2.970 326 D HA 0.084 4.725 4.640 0.002 0.000 0.230 326 D C 0.164 176.459 176.300 -0.009 0.000 1.276 326 D CA -0.308 53.687 54.000 -0.009 0.000 0.910 326 D CB 1.417 42.210 40.800 -0.011 0.000 1.590 326 D HN -0.157 nan 8.370 nan 0.000 0.551 327 E N 1.375 121.571 120.200 -0.008 0.000 2.435 327 E HA 0.042 4.393 4.350 0.002 0.000 0.195 327 E C 0.300 176.895 176.600 -0.008 0.000 1.029 327 E CA 0.248 56.644 56.400 -0.007 0.000 0.865 327 E CB 0.394 30.090 29.700 -0.006 0.000 0.833 327 E HN 0.196 nan 8.360 nan 0.000 0.510 328 R N 1.677 122.171 120.500 -0.010 0.000 2.801 328 R HA 0.131 4.472 4.340 0.002 0.000 0.273 328 R C 0.305 176.597 176.300 -0.013 0.000 1.080 328 R CA 0.295 56.388 56.100 -0.011 0.000 1.197 328 R CB 0.403 30.696 30.300 -0.013 0.000 1.109 328 R HN -0.088 nan 8.270 nan 0.000 0.535 329 K N 0.792 121.183 120.400 -0.015 0.000 2.098 329 K HA 0.367 4.688 4.320 0.002 0.000 0.257 329 K C -0.129 176.456 176.600 -0.026 0.000 0.999 329 K CA -0.426 55.850 56.287 -0.018 0.000 0.924 329 K CB 0.943 33.434 32.500 -0.016 0.000 1.028 329 K HN 0.347 nan 8.250 nan 0.000 0.466 330 I N 2.044 122.593 120.570 -0.035 0.000 2.359 330 I HA 0.201 4.372 4.170 0.002 0.000 0.294 330 I C 1.411 177.488 176.117 -0.068 0.000 0.987 330 I CA -0.244 61.026 61.300 -0.050 0.000 1.225 330 I CB 1.527 39.493 38.000 -0.055 0.000 1.366 330 I HN 0.686 nan 8.210 nan 0.000 0.466 331 R N 4.613 125.072 120.500 -0.068 0.000 2.146 331 R HA 0.207 4.548 4.340 0.002 0.000 0.206 331 R C -0.172 176.057 176.300 -0.120 0.000 1.049 331 R CA 0.621 56.673 56.100 -0.080 0.000 1.029 331 R CB 0.624 30.894 30.300 -0.049 0.000 0.949 331 R HN 0.665 nan 8.270 nan 0.000 0.471 332 E N 0.320 120.457 120.200 -0.104 0.000 2.314 332 E HA 0.350 4.701 4.350 0.002 0.000 0.272 332 E C -1.699 174.843 176.600 -0.098 0.000 0.884 332 E CA -0.799 55.531 56.400 -0.116 0.000 0.753 332 E CB 2.717 32.372 29.700 -0.075 0.000 1.213 332 E HN 0.029 nan 8.360 nan 0.000 0.432 333 I N 0.974 121.483 120.570 -0.102 0.000 2.647 333 I HA 0.780 4.951 4.170 0.002 0.000 0.295 333 I C -0.546 175.554 176.117 -0.028 0.000 1.078 333 I CA -0.124 61.137 61.300 -0.065 0.000 1.048 333 I CB 2.028 39.985 38.000 -0.072 0.000 1.239 333 I HN 0.627 nan 8.210 nan 0.000 0.421 334 G N 4.465 113.254 108.800 -0.019 0.000 2.606 334 G HA2 0.629 4.590 3.960 0.002 0.000 0.300 334 G HA3 0.629 4.590 3.960 0.002 0.000 0.300 334 G C -2.231 172.659 174.900 -0.017 0.000 1.360 334 G CA -0.433 44.668 45.100 0.000 0.000 0.783 334 G HN 0.765 nan 8.290 nan 0.000 0.484 335 V N -0.631 119.269 119.914 -0.023 0.000 2.971 335 V HA 0.923 5.044 4.120 0.002 0.000 0.309 335 V C -1.061 174.930 176.094 -0.172 0.000 1.130 335 V CA -0.965 61.262 62.300 -0.123 0.000 0.964 335 V CB 2.199 33.927 31.823 -0.159 0.000 1.029 335 V HN 1.042 nan 8.190 nan 0.000 0.427 336 R N 3.777 124.103 120.500 -0.290 0.000 2.574 336 R HA 0.663 5.004 4.340 0.002 0.000 0.288 336 R C -2.140 173.941 176.300 -0.365 0.000 1.004 336 R CA -0.396 55.580 56.100 -0.207 0.000 0.895 336 R CB 1.707 31.954 30.300 -0.089 0.000 1.191 336 R HN 0.578 nan 8.270 nan 0.000 0.444 337 F N 2.258 122.290 119.950 0.137 0.000 2.469 337 F HA 0.579 5.107 4.527 0.002 0.000 0.332 337 F C 0.353 176.208 175.800 0.092 0.000 1.103 337 F CA -0.075 58.026 58.000 0.170 0.000 0.979 337 F CB 2.244 41.352 39.000 0.179 0.000 1.137 337 F HN 0.702 nan 8.300 nan 0.000 0.463 338 S N 0.320 116.116 115.700 0.161 0.000 2.790 338 S HA 0.559 5.030 4.470 0.002 0.000 0.292 338 S C -0.974 173.503 174.600 -0.206 0.000 1.197 338 S CA -1.362 56.661 58.200 -0.295 0.000 0.851 338 S CB 1.447 64.520 63.200 -0.211 0.000 1.217 338 S HN 0.576 nan 8.310 nan 0.000 0.526 339 K N 0.485 120.694 120.400 -0.318 0.000 3.419 339 K HA -0.129 4.192 4.320 0.002 0.000 0.272 339 K C -1.137 175.498 176.600 0.059 0.000 0.973 339 K CA 0.263 56.490 56.287 -0.099 0.000 0.749 339 K CB -1.854 30.655 32.500 0.016 0.000 1.403 339 K HN 0.404 nan 8.250 nan 0.000 0.456 340 F N 0.709 120.693 119.950 0.056 0.000 2.553 340 F HA 0.078 4.606 4.527 0.002 0.000 0.356 340 F C 1.662 177.482 175.800 0.034 0.000 1.142 340 F CA -0.733 57.290 58.000 0.038 0.000 1.322 340 F CB 0.223 39.236 39.000 0.021 0.000 1.126 340 F HN 0.073 nan 8.300 nan 0.000 0.599 341 I N 2.623 123.333 120.570 0.233 0.000 2.243 341 I HA 0.069 4.240 4.170 0.002 0.000 0.297 341 I C 0.228 176.405 176.117 0.099 0.000 1.161 341 I CA -0.009 61.371 61.300 0.133 0.000 1.298 341 I CB 0.021 38.080 38.000 0.099 0.000 1.475 341 I HN 0.457 nan 8.210 nan 0.000 0.561 342 E N 5.862 126.125 120.200 0.106 0.000 2.597 342 E HA 0.644 4.995 4.350 0.002 0.000 0.235 342 E C -0.605 176.027 176.600 0.054 0.000 1.155 342 E CA -0.322 56.122 56.400 0.073 0.000 1.199 342 E CB 0.358 30.112 29.700 0.091 0.000 1.409 342 E HN 0.662 nan 8.360 nan 0.000 0.453 343 A N 0.000 122.847 122.820 0.045 0.000 2.254 343 A HA 0.000 4.321 4.320 0.002 0.000 0.244 343 A CA 0.000 nan 52.037 nan 0.000 0.836 343 A CB 0.000 19.001 19.000 0.002 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486