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 2ibk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 I N 5.066 125.675 120.570 0.065 0.000 2.382 2 I HA 0.518 4.686 4.170 -0.004 0.000 0.286 2 I C -0.814 175.398 176.117 0.158 0.000 1.002 2 I CA -0.899 60.466 61.300 0.108 0.000 1.135 2 I CB 1.859 39.875 38.000 0.028 0.000 1.288 2 I HN 0.336 nan 8.210 nan 0.000 0.448 3 V N 7.358 127.405 119.914 0.221 0.000 2.398 3 V HA 0.404 4.521 4.120 -0.004 0.000 0.286 3 V C -0.240 176.008 176.094 0.256 0.000 1.026 3 V CA -0.629 61.815 62.300 0.239 0.000 0.868 3 V CB 2.016 33.998 31.823 0.265 0.000 0.982 3 V HN 0.501 nan 8.190 nan 0.000 0.443 4 L N 5.644 127.006 121.223 0.231 0.000 2.298 4 L HA 0.608 4.945 4.340 -0.004 0.000 0.284 4 L C -1.171 175.824 176.870 0.208 0.000 1.013 4 L CA -0.474 54.477 54.840 0.185 0.000 0.824 4 L CB 1.072 43.194 42.059 0.105 0.000 1.221 4 L HN 0.650 nan 8.230 nan 0.000 0.418 5 F N 6.000 125.960 119.950 0.016 0.000 2.427 5 F HA 0.604 5.128 4.527 -0.005 0.000 0.346 5 F C -0.940 174.772 175.800 -0.147 0.000 1.120 5 F CA -0.623 57.296 58.000 -0.135 0.000 1.033 5 F CB 1.398 40.301 39.000 -0.161 0.000 1.126 5 F HN 0.078 nan 8.300 nan 0.000 0.462 6 V N 5.748 125.142 119.914 -0.868 0.000 2.417 6 V HA 0.331 4.449 4.120 -0.004 0.000 0.291 6 V C -0.891 174.543 176.094 -1.099 0.000 1.024 6 V CA -0.712 61.167 62.300 -0.701 0.000 0.861 6 V CB 1.497 33.155 31.823 -0.275 0.000 0.985 6 V HN 0.673 nan 8.190 nan 0.000 0.436 7 D N 4.215 124.175 120.400 -0.734 0.000 2.505 7 D HA 0.343 4.981 4.640 -0.004 0.000 0.250 7 D C -0.850 175.357 176.300 -0.155 0.000 1.164 7 D CA -0.443 53.204 54.000 -0.588 0.000 0.870 7 D CB 1.167 41.753 40.800 -0.355 0.000 1.160 7 D HN 0.178 nan 8.370 nan 0.000 0.549 8 F N 2.086 121.836 119.950 -0.332 0.000 2.543 8 F HA 0.153 4.677 4.527 -0.006 0.000 0.375 8 F C 1.276 177.015 175.800 -0.101 0.000 1.075 8 F CA -0.756 57.097 58.000 -0.245 0.000 1.225 8 F CB 0.028 38.758 39.000 -0.450 0.000 1.099 8 F HN 0.134 nan 8.300 nan 0.000 0.561 9 D N 3.434 123.913 120.400 0.130 0.000 2.424 9 D HA -0.038 4.599 4.640 -0.004 0.000 0.244 9 D C 0.589 176.897 176.300 0.014 0.000 1.134 9 D CA 0.043 54.147 54.000 0.172 0.000 0.881 9 D CB 0.211 41.160 40.800 0.249 0.000 1.191 9 D HN 0.668 nan 8.370 nan 0.000 0.445 10 Y N 0.044 120.455 120.300 0.184 0.000 2.922 10 Y HA -0.352 4.195 4.550 -0.006 0.000 0.220 10 Y C 0.795 176.744 175.900 0.081 0.000 1.086 10 Y CA -0.382 57.754 58.100 0.060 0.000 0.937 10 Y CB -2.236 36.242 38.460 0.031 0.000 1.125 10 Y HN 0.293 nan 8.280 nan 0.000 0.514 11 F N 1.427 121.263 119.950 -0.190 0.000 2.045 11 F HA -0.353 4.173 4.527 -0.001 0.000 0.297 11 F C 2.147 177.873 175.800 -0.123 0.000 1.114 11 F CA 2.228 60.139 58.000 -0.147 0.000 1.207 11 F CB -0.747 38.249 39.000 -0.007 0.000 0.964 11 F HN 0.389 nan 8.300 nan 0.000 0.486 12 Y N 0.059 120.046 120.300 -0.521 0.000 2.181 12 Y HA -0.101 4.445 4.550 -0.006 0.000 0.288 12 Y C 2.644 178.160 175.900 -0.639 0.000 1.146 12 Y CA 0.685 58.153 58.100 -1.053 0.000 1.164 12 Y CB -1.870 36.035 38.460 -0.925 0.000 0.982 12 Y HN 0.168 nan 8.280 nan 0.000 0.515 13 A N -0.210 122.552 122.820 -0.096 0.000 1.898 13 A HA -0.245 4.072 4.320 -0.004 0.000 0.216 13 A C 2.305 179.919 177.584 0.050 0.000 1.181 13 A CA 1.700 53.772 52.037 0.057 0.000 0.620 13 A CB -0.852 18.291 19.000 0.237 0.000 0.819 13 A HN 0.499 nan 8.150 nan 0.000 0.442 14 Q N -0.308 119.412 119.800 -0.132 0.000 2.084 14 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 14 Q C 1.934 177.821 176.000 -0.189 0.000 0.978 14 Q CA 1.918 57.562 55.803 -0.266 0.000 0.844 14 Q CB -0.202 28.113 28.738 -0.704 0.000 0.898 14 Q HN 0.422 nan 8.270 nan 0.000 0.426 15 V N 1.292 121.015 119.914 -0.319 0.000 2.407 15 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 15 V C 2.106 178.163 176.094 -0.061 0.000 1.055 15 V CA 1.740 63.901 62.300 -0.233 0.000 1.049 15 V CB -0.466 31.146 31.823 -0.351 0.000 0.662 15 V HN 0.358 nan 8.190 nan 0.000 0.455 16 E N 0.015 120.197 120.200 -0.030 0.000 2.204 16 E HA -0.185 4.162 4.350 -0.004 0.000 0.194 16 E C 2.177 178.795 176.600 0.031 0.000 0.989 16 E CA 0.898 57.323 56.400 0.043 0.000 0.824 16 E CB -0.071 29.668 29.700 0.065 0.000 0.756 16 E HN 0.706 nan 8.360 nan 0.000 0.477 17 E N 0.228 120.445 120.200 0.028 0.000 2.107 17 E HA -0.079 4.268 4.350 -0.004 0.000 0.191 17 E C 2.170 178.784 176.600 0.023 0.000 0.982 17 E CA 0.610 57.036 56.400 0.043 0.000 0.809 17 E CB 0.194 29.946 29.700 0.087 0.000 0.756 17 E HN 0.009 nan 8.360 nan 0.000 0.459 18 V N 1.054 120.969 119.914 0.002 0.000 2.358 18 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 18 V C 1.995 178.091 176.094 0.003 0.000 1.047 18 V CA 1.223 63.521 62.300 -0.003 0.000 1.035 18 V CB -0.200 31.610 31.823 -0.022 0.000 0.658 18 V HN 0.208 nan 8.190 nan 0.000 0.452 19 L N 0.073 121.300 121.223 0.007 0.000 2.395 19 L HA 0.143 4.481 4.340 -0.004 0.000 0.218 19 L C 0.959 177.837 176.870 0.014 0.000 1.130 19 L CA 1.212 56.057 54.840 0.010 0.000 0.826 19 L CB -0.492 41.575 42.059 0.013 0.000 0.941 19 L HN 0.384 nan 8.230 nan 0.000 0.451 20 N N -1.199 117.512 118.700 0.018 0.000 2.710 20 N HA 0.195 4.932 4.740 -0.004 0.000 0.244 20 N C -2.285 173.239 175.510 0.023 0.000 1.321 20 N CA -1.364 51.698 53.050 0.020 0.000 0.758 20 N CB 1.220 39.721 38.487 0.024 0.000 1.284 20 N HN -0.197 nan 8.380 nan 0.000 0.530 21 P HA -0.092 nan 4.420 nan 0.000 0.223 21 P C 1.130 178.444 177.300 0.024 0.000 1.144 21 P CA 0.989 64.102 63.100 0.023 0.000 0.783 21 P CB 0.195 31.905 31.700 0.017 0.000 0.771 22 S N -1.295 114.417 115.700 0.021 0.000 2.515 22 S HA -0.036 4.432 4.470 -0.004 0.000 0.231 22 S C 1.669 176.282 174.600 0.022 0.000 0.987 22 S CA 0.621 58.833 58.200 0.020 0.000 0.936 22 S CB -1.376 61.834 63.200 0.017 0.000 0.766 22 S HN 0.137 nan 8.310 nan 0.000 0.528 23 L N 0.170 121.409 121.223 0.027 0.000 2.418 23 L HA 0.170 4.508 4.340 -0.004 0.000 0.218 23 L C 0.972 177.863 176.870 0.033 0.000 1.125 23 L CA 0.316 55.172 54.840 0.028 0.000 0.835 23 L CB -0.317 41.762 42.059 0.032 0.000 0.953 23 L HN 0.166 nan 8.230 nan 0.000 0.454 24 K N 0.687 121.112 120.400 0.040 0.000 2.511 24 K HA 0.104 4.422 4.320 -0.004 0.000 0.280 24 K C 1.108 177.728 176.600 0.033 0.000 1.008 24 K CA 0.815 57.131 56.287 0.047 0.000 1.050 24 K CB 0.305 32.833 32.500 0.047 0.000 0.889 24 K HN 0.276 nan 8.250 nan 0.000 0.484 25 G N 2.675 111.492 108.800 0.029 0.000 2.268 25 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.240 25 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.240 25 G C -0.080 174.832 174.900 0.021 0.000 1.010 25 G CA -0.100 45.013 45.100 0.022 0.000 0.618 25 G HN 0.529 nan 8.290 nan 0.000 0.516 26 K N 1.802 122.212 120.400 0.016 0.000 2.087 26 K HA 0.496 4.814 4.320 -0.004 0.000 0.255 26 K C -2.537 174.059 176.600 -0.007 0.000 0.988 26 K CA -1.764 54.527 56.287 0.007 0.000 0.915 26 K CB 1.637 34.138 32.500 0.001 0.000 1.043 26 K HN 0.052 nan 8.250 nan 0.000 0.457 27 P HA 0.084 nan 4.420 nan 0.000 0.282 27 P C -0.810 176.427 177.300 -0.106 0.000 1.274 27 P CA -0.210 62.865 63.100 -0.042 0.000 0.770 27 P CB 0.742 32.426 31.700 -0.027 0.000 0.867 28 V N 5.188 125.038 119.914 -0.106 0.000 2.448 28 V HA 0.292 4.409 4.120 -0.004 0.000 0.295 28 V C 0.187 176.187 176.094 -0.157 0.000 1.025 28 V CA -0.685 61.544 62.300 -0.118 0.000 0.859 28 V CB 2.267 34.074 31.823 -0.025 0.000 0.988 28 V HN 0.253 nan 8.190 nan 0.000 0.431 29 V N 5.450 125.210 119.914 -0.256 0.000 2.376 29 V HA 0.411 4.529 4.120 -0.004 0.000 0.287 29 V C -0.166 175.890 176.094 -0.062 0.000 1.015 29 V CA -0.697 61.475 62.300 -0.213 0.000 0.834 29 V CB 1.700 33.270 31.823 -0.421 0.000 1.001 29 V HN 0.572 nan 8.190 nan 0.000 0.428 30 V N 4.391 124.308 119.914 0.005 0.000 2.385 30 V HA 0.376 4.493 4.120 -0.004 0.000 0.269 30 V C 0.161 176.284 176.094 0.048 0.000 1.043 30 V CA -0.083 62.263 62.300 0.075 0.000 0.906 30 V CB 0.908 32.800 31.823 0.115 0.000 0.995 30 V HN 1.042 nan 8.190 nan 0.000 0.467 31 C N 4.293 123.589 119.300 -0.007 0.000 2.719 31 C HA 0.743 5.201 4.460 -0.004 0.000 0.327 31 C C 0.024 174.870 174.990 -0.239 0.000 1.238 31 C CA -0.941 57.947 59.018 -0.215 0.000 1.727 31 C CB 1.759 29.154 27.740 -0.576 0.000 2.256 31 C HN 0.547 nan 8.230 nan 0.000 0.489 32 V N 1.873 121.632 119.914 -0.259 0.000 2.313 32 V HA 0.330 4.448 4.120 -0.004 0.000 0.278 32 V C -0.804 175.152 176.094 -0.230 0.000 1.017 32 V CA -0.050 62.172 62.300 -0.129 0.000 0.823 32 V CB 0.057 31.861 31.823 -0.032 0.000 1.010 32 V HN 0.676 nan 8.190 nan 0.000 0.443 33 F N 3.199 123.145 119.950 -0.006 0.000 2.421 33 F HA 0.233 4.769 4.527 0.014 0.000 0.358 33 F C 1.764 177.524 175.800 -0.066 0.000 1.115 33 F CA -0.038 57.933 58.000 -0.048 0.000 1.160 33 F CB 1.650 40.627 39.000 -0.038 0.000 1.123 33 F HN 0.605 nan 8.300 nan 0.000 0.508 34 S N 1.567 117.281 115.700 0.024 0.000 2.461 34 S HA 0.157 4.625 4.470 -0.004 0.000 0.228 34 S C 1.891 176.479 174.600 -0.020 0.000 1.005 34 S CA 0.578 58.764 58.200 -0.024 0.000 0.942 34 S CB -0.248 62.895 63.200 -0.095 0.000 0.776 34 S HN 1.168 nan 8.310 nan 0.000 0.514 35 G N 1.818 110.601 108.800 -0.029 0.000 2.268 35 G HA2 -0.385 3.572 3.960 -0.004 0.000 0.240 35 G HA3 -0.385 3.572 3.960 -0.004 0.000 0.240 35 G C 0.983 175.861 174.900 -0.038 0.000 1.010 35 G CA 0.634 45.722 45.100 -0.019 0.000 0.618 35 G HN 0.599 nan 8.290 nan 0.000 0.516 36 R N 1.314 121.762 120.500 -0.087 0.000 2.115 36 R HA 0.092 4.430 4.340 -0.004 0.000 0.239 36 R C 1.139 177.494 176.300 0.092 0.000 1.133 36 R CA 2.709 58.795 56.100 -0.022 0.000 0.935 36 R CB -0.654 29.617 30.300 -0.048 0.000 0.853 36 R HN 1.129 nan 8.270 nan 0.000 0.433 37 F N -3.155 116.811 119.950 0.027 0.000 0.000 37 F HA 0.481 5.003 4.527 -0.009 0.000 0.000 37 F C -0.780 175.038 175.800 0.031 0.000 0.000 37 F CA -1.826 56.186 58.000 0.020 0.000 0.000 37 F CB 0.423 39.430 39.000 0.011 0.000 0.000 37 F HN -0.119 nan 8.300 nan 0.000 0.000 38 E N 1.255 121.648 120.200 0.321 0.000 2.493 38 E HA 0.109 4.457 4.350 -0.004 0.000 0.255 38 E C -0.317 176.389 176.600 0.177 0.000 0.999 38 E CA 1.097 57.605 56.400 0.179 0.000 0.934 38 E CB -0.436 29.356 29.700 0.154 0.000 0.940 38 E HN 0.616 nan 8.360 nan 0.000 0.473 39 D N 2.027 122.477 120.400 0.084 0.000 3.012 39 D HA -0.196 4.442 4.640 -0.004 0.000 0.222 39 D C -0.667 175.608 176.300 -0.042 0.000 1.167 39 D CA 1.284 55.361 54.000 0.128 0.000 0.854 39 D CB -1.842 39.018 40.800 0.099 0.000 1.107 39 D HN 0.474 nan 8.370 nan 0.000 0.421 40 S N -0.719 114.749 115.700 -0.386 0.000 2.580 40 S HA 0.637 5.104 4.470 -0.004 0.000 0.274 40 S C 0.931 175.341 174.600 -0.317 0.000 1.329 40 S CA 0.436 58.175 58.200 -0.769 0.000 1.036 40 S CB 2.585 64.766 63.200 -1.698 0.000 0.919 40 S HN 0.896 nan 8.310 nan 0.000 0.515 41 G N 0.518 109.169 108.800 -0.249 0.000 2.278 41 G HA2 0.532 4.490 3.960 -0.004 0.000 0.265 41 G HA3 0.532 4.490 3.960 -0.004 0.000 0.265 41 G C -0.984 173.830 174.900 -0.144 0.000 1.329 41 G CA -0.200 44.795 45.100 -0.175 0.000 1.017 41 G HN 1.772 nan 8.290 nan 0.000 0.472 42 A N -1.557 121.172 122.820 -0.152 0.000 2.556 42 A HA 0.839 5.156 4.320 -0.004 0.000 0.294 42 A C -0.645 176.868 177.584 -0.119 0.000 1.091 42 A CA -0.126 51.849 52.037 -0.104 0.000 0.704 42 A CB 1.722 20.688 19.000 -0.056 0.000 1.300 42 A HN 1.830 nan 8.150 nan 0.000 0.406 43 V N 1.803 121.676 119.914 -0.069 0.000 2.488 43 V HA 0.403 4.521 4.120 -0.004 0.000 0.277 43 V C 1.360 177.438 176.094 -0.027 0.000 1.046 43 V CA 0.719 62.992 62.300 -0.046 0.000 0.986 43 V CB 0.711 32.525 31.823 -0.014 0.000 0.989 43 V HN 1.218 nan 8.190 nan 0.000 0.475 44 A N 4.267 127.089 122.820 0.003 0.000 1.878 44 A HA 0.240 4.558 4.320 -0.004 0.000 0.213 44 A C 1.099 178.663 177.584 -0.034 0.000 1.192 44 A CA 1.320 53.383 52.037 0.043 0.000 0.619 44 A CB 0.213 19.338 19.000 0.209 0.000 0.837 44 A HN 0.729 nan 8.150 nan 0.000 0.446 45 T N -2.579 111.959 114.554 -0.027 0.000 2.886 45 T HA 0.551 4.898 4.350 -0.004 0.000 0.330 45 T C -1.826 172.842 174.700 -0.054 0.000 1.488 45 T CA 0.151 62.206 62.100 -0.076 0.000 1.054 45 T CB 1.419 70.198 68.868 -0.147 0.000 1.348 45 T HN 1.059 nan 8.240 nan 0.000 0.489 46 A N 2.920 125.685 122.820 -0.091 0.000 2.435 46 A HA 0.799 5.117 4.320 -0.004 0.000 0.304 46 A C -0.147 177.333 177.584 -0.175 0.000 1.064 46 A CA -0.899 51.072 52.037 -0.111 0.000 0.727 46 A CB 1.160 20.088 19.000 -0.119 0.000 1.284 46 A HN 0.944 nan 8.150 nan 0.000 0.415 47 N N 0.187 118.784 118.700 -0.173 0.000 2.317 47 N HA 0.121 4.859 4.740 -0.004 0.000 0.245 47 N C 0.258 175.495 175.510 -0.454 0.000 1.294 47 N CA 0.038 52.840 53.050 -0.413 0.000 0.924 47 N CB -0.168 38.110 38.487 -0.348 0.000 1.186 47 N HN 0.556 nan 8.380 nan 0.000 0.495 48 Y N -1.665 118.333 120.300 -0.503 0.000 2.333 48 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 48 Y C 2.234 178.025 175.900 -0.181 0.000 1.144 48 Y CA 1.422 59.351 58.100 -0.284 0.000 1.228 48 Y CB -0.317 37.975 38.460 -0.279 0.000 0.985 48 Y HN 0.667 nan 8.280 nan 0.000 0.542 49 E N 0.336 120.511 120.200 -0.041 0.000 2.153 49 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 49 E C 2.111 178.774 176.600 0.104 0.000 0.988 49 E CA 1.277 57.693 56.400 0.027 0.000 0.811 49 E CB -0.226 29.489 29.700 0.024 0.000 0.746 49 E HN 0.367 nan 8.360 nan 0.000 0.466 50 A N -0.212 122.619 122.820 0.017 0.000 1.997 50 A HA 0.098 4.416 4.320 -0.004 0.000 0.212 50 A C 2.067 179.676 177.584 0.042 0.000 1.178 50 A CA 0.569 52.648 52.037 0.069 0.000 0.698 50 A CB -0.108 18.866 19.000 -0.043 0.000 0.842 50 A HN 0.101 nan 8.150 nan 0.000 0.458 51 R N 0.230 120.671 120.500 -0.098 0.000 2.120 51 R HA -0.076 4.261 4.340 -0.004 0.000 0.234 51 R C 1.924 178.154 176.300 -0.116 0.000 1.123 51 R CA 1.408 57.424 56.100 -0.139 0.000 0.975 51 R CB -0.209 29.911 30.300 -0.300 0.000 0.866 51 R HN 0.465 nan 8.270 nan 0.000 0.446 52 K N -0.144 120.149 120.400 -0.179 0.000 2.074 52 K HA -0.155 4.163 4.320 -0.004 0.000 0.209 52 K C 1.125 177.455 176.600 -0.449 0.000 1.048 52 K CA 1.427 57.488 56.287 -0.376 0.000 0.926 52 K CB -0.106 32.005 32.500 -0.649 0.000 0.713 52 K HN 0.128 nan 8.250 nan 0.000 0.444 53 F N -0.161 119.776 119.950 -0.021 0.000 2.693 53 F HA 0.187 4.715 4.527 0.001 0.000 0.303 53 F C 1.371 177.164 175.800 -0.012 0.000 1.143 53 F CA 0.399 58.392 58.000 -0.012 0.000 1.389 53 F CB 0.347 39.343 39.000 -0.007 0.000 1.060 53 F HN 0.189 nan 8.300 nan 0.000 0.535 54 G N -0.163 108.682 108.800 0.076 0.000 2.176 54 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.253 54 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.253 54 G C 0.031 174.957 174.900 0.043 0.000 0.979 54 G CA 0.017 45.146 45.100 0.049 0.000 0.641 54 G HN 0.141 nan 8.290 nan 0.000 0.530 55 V N 2.048 121.995 119.914 0.055 0.000 2.389 55 V HA 0.562 4.680 4.120 -0.004 0.000 0.264 55 V C 0.567 176.649 176.094 -0.021 0.000 1.049 55 V CA 0.844 63.166 62.300 0.036 0.000 0.932 55 V CB 0.798 32.654 31.823 0.056 0.000 1.011 55 V HN 0.733 nan 8.190 nan 0.000 0.475 56 K N 4.078 124.463 120.400 -0.026 0.000 2.469 56 K HA 0.911 5.229 4.320 -0.004 0.000 0.268 56 K C -0.452 176.119 176.600 -0.048 0.000 1.027 56 K CA -0.907 55.344 56.287 -0.060 0.000 0.893 56 K CB 1.682 34.145 32.500 -0.061 0.000 1.460 56 K HN 0.494 nan 8.250 nan 0.000 0.449 57 A N 0.168 122.950 122.820 -0.064 0.000 2.540 57 A HA 0.408 4.725 4.320 -0.004 0.000 0.239 57 A C 1.290 178.852 177.584 -0.036 0.000 1.061 57 A CA 1.058 53.063 52.037 -0.054 0.000 0.758 57 A CB -1.330 17.628 19.000 -0.070 0.000 0.991 57 A HN 1.471 nan 8.150 nan 0.000 0.502 58 G N 1.014 109.796 108.800 -0.029 0.000 2.241 58 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.244 58 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.244 58 G C 0.416 175.306 174.900 -0.017 0.000 0.998 58 G CA 0.410 45.497 45.100 -0.022 0.000 0.621 58 G HN 1.951 nan 8.290 nan 0.000 0.519 59 I N -0.495 120.067 120.570 -0.013 0.000 2.764 59 I HA 0.696 4.863 4.170 -0.004 0.000 0.294 59 I C -2.182 173.931 176.117 -0.006 0.000 1.045 59 I CA -2.600 58.699 61.300 -0.003 0.000 1.340 59 I CB 0.955 38.959 38.000 0.007 0.000 1.436 59 I HN -0.113 nan 8.210 nan 0.000 0.567 60 P HA 0.191 nan 4.420 nan 0.000 0.269 60 P C 0.533 177.829 177.300 -0.008 0.000 1.209 60 P CA 0.059 63.158 63.100 -0.002 0.000 0.776 60 P CB 0.670 32.389 31.700 0.032 0.000 0.876 61 I N 1.833 122.374 120.570 -0.048 0.000 2.361 61 I HA -0.211 3.956 4.170 -0.004 0.000 0.251 61 I C 1.946 178.037 176.117 -0.043 0.000 1.133 61 I CA 1.208 62.469 61.300 -0.064 0.000 1.413 61 I CB -0.298 37.606 38.000 -0.160 0.000 1.073 61 I HN 0.172 nan 8.210 nan 0.000 0.424 62 V N 0.744 120.661 119.914 0.006 0.000 2.358 62 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 62 V C 2.479 178.586 176.094 0.021 0.000 1.047 62 V CA 2.146 64.464 62.300 0.031 0.000 1.035 62 V CB -0.692 31.199 31.823 0.113 0.000 0.658 62 V HN 0.507 nan 8.190 nan 0.000 0.452 63 E N 0.690 120.910 120.200 0.033 0.000 2.110 63 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 63 E C 2.123 178.750 176.600 0.045 0.000 0.988 63 E CA 1.405 57.825 56.400 0.035 0.000 0.804 63 E CB -0.238 29.482 29.700 0.034 0.000 0.745 63 E HN 0.562 nan 8.360 nan 0.000 0.458 64 A N 0.990 123.846 122.820 0.059 0.000 1.929 64 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 64 A C 1.972 179.645 177.584 0.147 0.000 1.176 64 A CA 1.156 53.269 52.037 0.127 0.000 0.628 64 A CB -0.190 18.936 19.000 0.209 0.000 0.816 64 A HN 0.119 nan 8.150 nan 0.000 0.444 65 K N -0.288 120.114 120.400 0.003 0.000 2.439 65 K HA -0.008 4.309 4.320 -0.004 0.000 0.197 65 K C 1.577 178.177 176.600 0.000 0.000 1.041 65 K CA 0.862 57.105 56.287 -0.073 0.000 0.970 65 K CB -0.007 32.329 32.500 -0.274 0.000 0.773 65 K HN 0.377 nan 8.250 nan 0.000 0.479 66 K N 0.396 120.804 120.400 0.014 0.000 2.305 66 K HA 0.072 4.390 4.320 -0.004 0.000 0.199 66 K C 1.784 178.396 176.600 0.020 0.000 1.047 66 K CA 0.543 56.838 56.287 0.014 0.000 0.976 66 K CB 0.244 32.753 32.500 0.015 0.000 0.765 66 K HN 0.063 nan 8.250 nan 0.000 0.474 67 I N 0.248 120.842 120.570 0.040 0.000 2.385 67 I HA -0.094 4.073 4.170 -0.004 0.000 0.244 67 I C 0.585 176.702 176.117 -0.000 0.000 1.089 67 I CA 0.779 62.097 61.300 0.030 0.000 1.410 67 I CB 0.339 38.377 38.000 0.064 0.000 1.117 67 I HN -0.051 nan 8.210 nan 0.000 0.429 68 L N 2.591 123.849 121.223 0.060 0.000 2.502 68 L HA 0.275 4.613 4.340 -0.004 0.000 0.247 68 L C -1.667 175.300 176.870 0.163 0.000 1.180 68 L CA -1.183 53.684 54.840 0.046 0.000 0.956 68 L CB 0.784 42.857 42.059 0.023 0.000 1.282 68 L HN -0.054 nan 8.230 nan 0.000 0.470 69 P HA -0.122 nan 4.420 nan 0.000 0.220 69 P C 0.514 177.900 177.300 0.143 0.000 1.148 69 P CA 1.205 64.362 63.100 0.094 0.000 0.803 69 P CB 0.355 32.072 31.700 0.028 0.000 0.782 70 N N -0.297 118.461 118.700 0.096 0.000 2.336 70 N HA 0.124 4.862 4.740 -0.004 0.000 0.189 70 N C 0.917 176.473 175.510 0.078 0.000 1.113 70 N CA 0.039 53.135 53.050 0.075 0.000 0.858 70 N CB -0.362 38.136 38.487 0.018 0.000 0.970 70 N HN 0.141 nan 8.380 nan 0.000 0.471 71 A N 0.394 123.270 122.820 0.092 0.000 2.429 71 A HA 0.287 4.605 4.320 -0.004 0.000 0.242 71 A C 0.293 177.810 177.584 -0.111 0.000 1.088 71 A CA -0.232 51.757 52.037 -0.081 0.000 0.784 71 A CB 0.406 19.252 19.000 -0.257 0.000 1.038 71 A HN -0.001 nan 8.150 nan 0.000 0.501 72 V N 1.436 121.236 119.914 -0.190 0.000 2.432 72 V HA 0.210 4.327 4.120 -0.004 0.000 0.271 72 V C -0.940 174.996 176.094 -0.264 0.000 1.046 72 V CA 0.188 62.432 62.300 -0.094 0.000 0.945 72 V CB -0.154 31.646 31.823 -0.039 0.000 0.992 72 V HN 0.635 nan 8.190 nan 0.000 0.471 73 Y N 5.567 125.924 120.300 0.096 0.000 2.369 73 Y HA 0.613 5.156 4.550 -0.013 0.000 0.337 73 Y C 0.052 176.068 175.900 0.194 0.000 0.961 73 Y CA -0.466 57.724 58.100 0.149 0.000 1.186 73 Y CB 1.273 39.860 38.460 0.212 0.000 1.139 73 Y HN 0.445 nan 8.280 nan 0.000 0.494 74 L N 6.599 127.977 121.223 0.258 0.000 2.329 74 L HA 0.562 4.899 4.340 -0.004 0.000 0.279 74 L C -2.376 174.692 176.870 0.330 0.000 1.014 74 L CA -2.360 52.630 54.840 0.250 0.000 0.814 74 L CB 2.088 44.239 42.059 0.153 0.000 1.257 74 L HN 0.366 nan 8.230 nan 0.000 0.424 75 P HA 0.036 nan 4.420 nan 0.000 0.275 75 P C -0.569 176.863 177.300 0.220 0.000 1.227 75 P CA -0.470 62.866 63.100 0.394 0.000 0.781 75 P CB 1.018 32.902 31.700 0.307 0.000 0.906 76 M N 4.242 123.953 119.600 0.184 0.000 2.269 76 M HA -0.002 4.476 4.480 -0.004 0.000 0.350 76 M C 0.312 176.605 176.300 -0.012 0.000 1.429 76 M CA 0.722 56.126 55.300 0.174 0.000 1.063 76 M CB 0.008 32.701 32.600 0.155 0.000 1.841 76 M HN 0.256 nan 8.290 nan 0.000 0.455 77 R N 3.911 124.243 120.500 -0.280 0.000 3.057 77 R HA 0.093 4.430 4.340 -0.004 0.000 0.291 77 R C 0.623 176.200 176.300 -1.205 0.000 1.394 77 R CA -0.447 55.282 56.100 -0.618 0.000 1.630 77 R CB 0.434 30.419 30.300 -0.525 0.000 1.268 77 R HN 0.659 nan 8.270 nan 0.000 0.621 78 K N 1.574 121.570 120.400 -0.674 0.000 2.077 78 K HA -0.240 4.077 4.320 -0.004 0.000 0.213 78 K C 1.131 177.491 176.600 -0.399 0.000 1.051 78 K CA 1.925 57.923 56.287 -0.482 0.000 0.929 78 K CB 0.240 32.638 32.500 -0.170 0.000 0.715 78 K HN 0.200 nan 8.250 nan 0.000 0.451 79 E N -0.341 119.669 120.200 -0.317 0.000 2.085 79 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 79 E C 1.998 178.474 176.600 -0.207 0.000 0.994 79 E CA 1.375 57.655 56.400 -0.200 0.000 0.801 79 E CB -0.365 29.238 29.700 -0.162 0.000 0.743 79 E HN 0.143 nan 8.360 nan 0.000 0.453 80 V N 0.428 120.129 119.914 -0.355 0.000 2.261 80 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 80 V C 1.921 177.934 176.094 -0.135 0.000 1.047 80 V CA 1.916 64.057 62.300 -0.265 0.000 1.015 80 V CB -0.756 30.863 31.823 -0.339 0.000 0.642 80 V HN 0.253 nan 8.190 nan 0.000 0.446 81 Y N 0.529 120.755 120.300 -0.124 0.000 2.207 81 Y HA -0.237 4.308 4.550 -0.008 0.000 0.287 81 Y C 2.598 178.618 175.900 0.199 0.000 1.156 81 Y CA 1.324 59.383 58.100 -0.068 0.000 1.182 81 Y CB -1.268 37.045 38.460 -0.245 0.000 0.979 81 Y HN 0.288 nan 8.280 nan 0.000 0.521 82 Q N 0.590 120.521 119.800 0.218 0.000 2.124 82 Q HA -0.182 4.155 4.340 -0.004 0.000 0.202 82 Q C 2.031 178.138 176.000 0.178 0.000 0.977 82 Q CA 1.824 57.752 55.803 0.208 0.000 0.850 82 Q CB -0.263 28.535 28.738 0.100 0.000 0.901 82 Q HN 0.581 nan 8.270 nan 0.000 0.429 83 Q N -1.064 118.805 119.800 0.115 0.000 2.083 83 Q HA -0.074 4.263 4.340 -0.004 0.000 0.198 83 Q C 2.091 178.170 176.000 0.132 0.000 0.969 83 Q CA 1.522 57.382 55.803 0.094 0.000 0.838 83 Q CB 0.125 28.889 28.738 0.042 0.000 0.900 83 Q HN 0.285 nan 8.270 nan 0.000 0.436 84 V N 0.378 120.399 119.914 0.178 0.000 2.407 84 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 84 V C 2.343 178.608 176.094 0.285 0.000 1.055 84 V CA 1.888 64.313 62.300 0.208 0.000 1.049 84 V CB -0.580 31.376 31.823 0.222 0.000 0.662 84 V HN 0.347 nan 8.190 nan 0.000 0.455 85 S N -0.157 115.803 115.700 0.433 0.000 2.348 85 S HA -0.224 4.244 4.470 -0.004 0.000 0.221 85 S C 2.273 177.001 174.600 0.214 0.000 1.033 85 S CA 2.158 60.578 58.200 0.367 0.000 1.010 85 S CB -0.366 63.061 63.200 0.379 0.000 0.891 85 S HN 0.610 nan 8.310 nan 0.000 0.442 86 S N 1.227 117.028 115.700 0.169 0.000 2.374 86 S HA -0.095 4.372 4.470 -0.004 0.000 0.227 86 S C 1.982 176.636 174.600 0.090 0.000 1.037 86 S CA 1.261 59.529 58.200 0.113 0.000 1.024 86 S CB -0.400 62.855 63.200 0.091 0.000 0.861 86 S HN 0.499 nan 8.310 nan 0.000 0.456 87 R N 0.340 120.890 120.500 0.083 0.000 2.081 87 R HA 0.033 4.370 4.340 -0.004 0.000 0.235 87 R C 2.194 178.515 176.300 0.035 0.000 1.131 87 R CA 1.279 57.410 56.100 0.052 0.000 0.960 87 R CB -0.392 29.934 30.300 0.043 0.000 0.856 87 R HN 0.420 nan 8.270 nan 0.000 0.436 88 I N 0.240 120.821 120.570 0.019 0.000 2.353 88 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 88 I C 2.007 178.155 176.117 0.051 0.000 1.119 88 I CA 0.762 62.032 61.300 -0.051 0.000 1.417 88 I CB -0.118 37.693 38.000 -0.315 0.000 1.078 88 I HN 0.136 nan 8.210 nan 0.000 0.421 89 M N 0.260 119.928 119.600 0.113 0.000 2.159 89 M HA -0.155 4.323 4.480 -0.004 0.000 0.263 89 M C 1.919 178.272 176.300 0.087 0.000 1.063 89 M CA 1.526 56.896 55.300 0.117 0.000 1.110 89 M CB -1.607 31.056 32.600 0.105 0.000 1.374 89 M HN 0.231 nan 8.290 nan 0.000 0.411 90 N N 0.609 119.351 118.700 0.070 0.000 2.188 90 N HA -0.039 4.699 4.740 -0.004 0.000 0.184 90 N C 1.901 177.447 175.510 0.060 0.000 1.018 90 N CA 1.021 54.104 53.050 0.055 0.000 0.858 90 N CB -0.317 38.195 38.487 0.041 0.000 0.989 90 N HN 0.383 nan 8.380 nan 0.000 0.426 91 L N 0.591 121.855 121.223 0.069 0.000 2.131 91 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 91 L C 2.130 179.125 176.870 0.208 0.000 1.092 91 L CA 0.712 55.615 54.840 0.104 0.000 0.759 91 L CB -0.378 41.739 42.059 0.097 0.000 0.903 91 L HN 0.128 nan 8.230 nan 0.000 0.435 92 L N -0.686 120.645 121.223 0.180 0.000 2.141 92 L HA -0.146 4.191 4.340 -0.004 0.000 0.209 92 L C 2.628 179.624 176.870 0.211 0.000 1.094 92 L CA 0.989 55.966 54.840 0.227 0.000 0.763 92 L CB -0.462 41.672 42.059 0.126 0.000 0.908 92 L HN 0.200 nan 8.230 nan 0.000 0.437 93 R N 0.220 120.793 120.500 0.123 0.000 2.285 93 R HA -0.130 4.208 4.340 -0.004 0.000 0.213 93 R C 1.634 177.957 176.300 0.038 0.000 1.068 93 R CA 0.749 56.898 56.100 0.081 0.000 1.004 93 R CB -0.162 30.171 30.300 0.054 0.000 0.873 93 R HN 0.491 nan 8.270 nan 0.000 0.467 94 E N -0.717 119.478 120.200 -0.009 0.000 2.481 94 E HA -0.100 4.248 4.350 -0.004 0.000 0.195 94 E C 0.462 176.873 176.600 -0.315 0.000 1.047 94 E CA 0.648 56.938 56.400 -0.183 0.000 0.867 94 E CB 0.281 29.803 29.700 -0.295 0.000 0.858 94 E HN 0.442 nan 8.360 nan 0.000 0.513 95 Y N -0.699 119.612 120.300 0.018 0.000 2.442 95 Y HA 0.274 4.822 4.550 -0.004 0.000 0.250 95 Y C 0.461 176.378 175.900 0.029 0.000 1.113 95 Y CA -0.142 57.970 58.100 0.021 0.000 1.273 95 Y CB 1.451 39.922 38.460 0.018 0.000 1.138 95 Y HN -0.228 nan 8.280 nan 0.000 0.522 96 S N -0.717 115.074 115.700 0.152 0.000 2.596 96 S HA 0.173 4.640 4.470 -0.004 0.000 0.305 96 S C -0.343 174.309 174.600 0.087 0.000 1.086 96 S CA -0.633 57.633 58.200 0.110 0.000 0.909 96 S CB 0.495 63.771 63.200 0.127 0.000 1.106 96 S HN 0.244 nan 8.310 nan 0.000 0.450 97 E N 2.365 122.603 120.200 0.063 0.000 2.216 97 E HA 0.081 4.428 4.350 -0.004 0.000 0.192 97 E C 0.011 176.648 176.600 0.062 0.000 0.988 97 E CA 0.664 57.096 56.400 0.053 0.000 0.834 97 E CB 0.091 29.813 29.700 0.038 0.000 0.772 97 E HN 0.434 nan 8.360 nan 0.000 0.479 98 K N 1.382 121.823 120.400 0.069 0.000 2.127 98 K HA 0.259 4.576 4.320 -0.004 0.000 0.261 98 K C -0.679 175.980 176.600 0.098 0.000 1.129 98 K CA 0.004 56.336 56.287 0.074 0.000 0.993 98 K CB 0.211 32.753 32.500 0.069 0.000 1.410 98 K HN 0.109 nan 8.250 nan 0.000 0.380 99 I N 1.318 121.947 120.570 0.098 0.000 2.545 99 I HA 0.199 4.366 4.170 -0.004 0.000 0.292 99 I C -1.163 175.030 176.117 0.126 0.000 1.040 99 I CA -0.716 60.656 61.300 0.120 0.000 1.068 99 I CB 1.819 39.882 38.000 0.104 0.000 1.251 99 I HN 0.469 nan 8.210 nan 0.000 0.424 100 E N 8.067 128.375 120.200 0.180 0.000 2.145 100 E HA 0.393 4.741 4.350 -0.004 0.000 0.262 100 E C -1.321 175.408 176.600 0.215 0.000 0.883 100 E CA -0.625 55.891 56.400 0.194 0.000 0.748 100 E CB 1.225 31.059 29.700 0.224 0.000 1.140 100 E HN 0.574 nan 8.360 nan 0.000 0.417 101 I N 5.108 125.757 120.570 0.132 0.000 2.278 101 I HA 0.148 4.315 4.170 -0.004 0.000 0.296 101 I C 1.130 177.305 176.117 0.097 0.000 1.121 101 I CA -0.133 61.214 61.300 0.078 0.000 1.267 101 I CB 1.081 39.111 38.000 0.050 0.000 1.447 101 I HN 0.698 nan 8.210 nan 0.000 0.509 102 A N 4.799 127.697 122.820 0.132 0.000 1.929 102 A HA 0.005 4.322 4.320 -0.004 0.000 0.216 102 A C 1.155 178.777 177.584 0.063 0.000 1.176 102 A CA 1.477 53.609 52.037 0.157 0.000 0.628 102 A CB -0.062 19.117 19.000 0.298 0.000 0.816 102 A HN 0.710 nan 8.150 nan 0.000 0.444 103 S N -3.066 112.627 115.700 -0.012 0.000 2.724 103 S HA 0.411 4.879 4.470 -0.004 0.000 0.278 103 S C 0.558 175.103 174.600 -0.093 0.000 1.190 103 S CA 0.091 58.273 58.200 -0.030 0.000 0.860 103 S CB 0.018 63.198 63.200 -0.034 0.000 1.206 103 S HN 0.321 nan 8.310 nan 0.000 0.507 104 I N 1.256 121.800 120.570 -0.042 0.000 2.700 104 I HA -0.079 4.088 4.170 -0.004 0.000 0.261 104 I C 0.516 176.442 176.117 -0.319 0.000 1.219 104 I CA 2.022 63.313 61.300 -0.015 0.000 1.463 104 I CB -0.169 37.968 38.000 0.227 0.000 1.092 104 I HN 0.783 nan 8.210 nan 0.000 0.452 105 D N -0.775 119.284 120.400 -0.568 0.000 2.636 105 D HA 0.165 4.803 4.640 -0.004 0.000 0.270 105 D C -0.260 175.218 176.300 -1.370 0.000 1.430 105 D CA -0.218 52.987 54.000 -1.325 0.000 0.796 105 D CB -0.038 40.256 40.800 -0.842 0.000 1.117 105 D HN 0.290 nan 8.370 nan 0.000 0.480 106 E N -0.067 119.610 120.200 -0.870 0.000 2.308 106 E HA 0.742 5.089 4.350 -0.004 0.000 0.275 106 E C -1.491 174.818 176.600 -0.485 0.000 0.890 106 E CA -1.072 54.912 56.400 -0.693 0.000 0.754 106 E CB 2.500 32.056 29.700 -0.239 0.000 1.207 106 E HN 0.235 nan 8.360 nan 0.000 0.426 107 A N 2.328 124.811 122.820 -0.562 0.000 2.547 107 A HA 0.616 4.933 4.320 -0.004 0.000 0.297 107 A C -2.027 175.432 177.584 -0.207 0.000 1.056 107 A CA -0.617 51.275 52.037 -0.241 0.000 0.688 107 A CB 0.774 19.695 19.000 -0.133 0.000 1.282 107 A HN 0.534 nan 8.150 nan 0.000 0.400 108 Y N 0.914 121.315 120.300 0.169 0.000 2.341 108 Y HA 0.630 5.177 4.550 -0.004 0.000 0.337 108 Y C -0.361 175.618 175.900 0.132 0.000 1.014 108 Y CA -0.611 57.620 58.100 0.219 0.000 1.111 108 Y CB 1.810 40.395 38.460 0.209 0.000 1.194 108 Y HN 0.487 nan 8.280 nan 0.000 0.462 109 L N 3.765 125.146 121.223 0.264 0.000 2.325 109 L HA 0.296 4.634 4.340 -0.004 0.000 0.281 109 L C -0.505 176.473 176.870 0.181 0.000 1.004 109 L CA -0.564 54.387 54.840 0.184 0.000 0.823 109 L CB 1.312 43.451 42.059 0.133 0.000 1.236 109 L HN 0.544 nan 8.230 nan 0.000 0.415 110 D N 4.127 124.616 120.400 0.148 0.000 2.374 110 D HA 0.170 4.808 4.640 -0.004 0.000 0.240 110 D C 0.750 177.113 176.300 0.105 0.000 1.229 110 D CA -0.104 53.969 54.000 0.122 0.000 0.895 110 D CB 0.744 41.599 40.800 0.092 0.000 1.046 110 D HN 0.530 nan 8.370 nan 0.000 0.498 111 I N 0.544 121.179 120.570 0.108 0.000 3.891 111 I HA 0.122 4.289 4.170 -0.004 0.000 0.331 111 I C 1.290 177.447 176.117 0.068 0.000 1.406 111 I CA -0.551 60.805 61.300 0.093 0.000 1.139 111 I CB 0.202 38.264 38.000 0.104 0.000 1.056 111 I HN -0.021 nan 8.210 nan 0.000 0.399 112 S N 1.922 117.656 115.700 0.056 0.000 2.365 112 S HA -0.195 4.272 4.470 -0.004 0.000 0.225 112 S C 1.353 175.966 174.600 0.022 0.000 1.039 112 S CA 2.051 60.268 58.200 0.029 0.000 1.033 112 S CB -0.332 62.884 63.200 0.027 0.000 0.887 112 S HN 0.588 nan 8.310 nan 0.000 0.447 113 D N 0.483 120.901 120.400 0.031 0.000 2.371 113 D HA 0.030 4.668 4.640 -0.004 0.000 0.221 113 D C 1.569 177.888 176.300 0.031 0.000 0.986 113 D CA 0.613 54.628 54.000 0.026 0.000 0.899 113 D CB 0.081 40.897 40.800 0.027 0.000 0.902 113 D HN 0.335 nan 8.370 nan 0.000 0.530 114 K N 0.088 120.514 120.400 0.042 0.000 2.350 114 K HA 0.120 4.438 4.320 -0.004 0.000 0.196 114 K C 0.947 177.576 176.600 0.048 0.000 1.084 114 K CA 0.271 56.589 56.287 0.051 0.000 0.967 114 K CB 1.144 33.689 32.500 0.076 0.000 0.950 114 K HN 0.099 nan 8.250 nan 0.000 0.512 115 V N -1.140 118.799 119.914 0.042 0.000 2.864 115 V HA 0.472 4.589 4.120 -0.004 0.000 0.314 115 V C 1.042 177.137 176.094 0.001 0.000 1.073 115 V CA -0.971 61.349 62.300 0.033 0.000 0.956 115 V CB 2.656 34.509 31.823 0.050 0.000 1.023 115 V HN 0.021 nan 8.190 nan 0.000 0.435 116 R N 1.013 121.509 120.500 -0.007 0.000 2.075 116 R HA 0.165 4.503 4.340 -0.004 0.000 0.220 116 R C 0.240 176.494 176.300 -0.076 0.000 1.118 116 R CA 1.424 57.505 56.100 -0.031 0.000 0.986 116 R CB 0.227 30.518 30.300 -0.015 0.000 0.884 116 R HN 1.029 nan 8.270 nan 0.000 0.439 117 D N -2.761 117.600 120.400 -0.064 0.000 2.687 117 D HA 0.049 4.686 4.640 -0.004 0.000 0.264 117 D C 0.161 176.419 176.300 -0.070 0.000 1.091 117 D CA -0.670 53.259 54.000 -0.119 0.000 1.123 117 D CB -0.233 40.540 40.800 -0.044 0.000 1.407 117 D HN -0.134 nan 8.370 nan 0.000 0.591 118 Y N -0.626 119.700 120.300 0.044 0.000 2.509 118 Y HA 0.080 4.628 4.550 -0.004 0.000 0.293 118 Y C 2.427 178.376 175.900 0.081 0.000 1.133 118 Y CA 0.680 58.818 58.100 0.063 0.000 1.283 118 Y CB -0.251 38.238 38.460 0.048 0.000 1.001 118 Y HN 0.387 nan 8.280 nan 0.000 0.555 119 R N 0.401 121.012 120.500 0.185 0.000 2.115 119 R HA -0.144 4.194 4.340 -0.004 0.000 0.226 119 R C 1.895 178.289 176.300 0.157 0.000 1.100 119 R CA 1.381 57.560 56.100 0.131 0.000 0.980 119 R CB -0.010 30.329 30.300 0.065 0.000 0.875 119 R HN 0.344 nan 8.270 nan 0.000 0.445 120 E N -0.013 120.262 120.200 0.125 0.000 2.028 120 E HA -0.129 4.218 4.350 -0.004 0.000 0.191 120 E C 1.899 178.581 176.600 0.136 0.000 0.988 120 E CA 1.221 57.687 56.400 0.109 0.000 0.799 120 E CB -0.105 29.637 29.700 0.070 0.000 0.755 120 E HN 0.431 nan 8.360 nan 0.000 0.447 121 A N 0.489 123.402 122.820 0.156 0.000 1.884 121 A HA -0.283 4.034 4.320 -0.004 0.000 0.219 121 A C 2.102 179.786 177.584 0.167 0.000 1.197 121 A CA 1.969 54.106 52.037 0.168 0.000 0.637 121 A CB -1.176 17.971 19.000 0.245 0.000 0.827 121 A HN 0.560 nan 8.150 nan 0.000 0.450 122 Y N 1.332 121.685 120.300 0.088 0.000 2.165 122 Y HA -0.263 4.285 4.550 -0.004 0.000 0.286 122 Y C 2.285 178.201 175.900 0.026 0.000 1.155 122 Y CA 2.237 60.368 58.100 0.051 0.000 1.164 122 Y CB -0.206 38.285 38.460 0.051 0.000 0.978 122 Y HN 0.367 nan 8.280 nan 0.000 0.513 123 N N 0.330 119.165 118.700 0.225 0.000 2.166 123 N HA -0.181 4.556 4.740 -0.004 0.000 0.186 123 N C 1.778 177.296 175.510 0.013 0.000 1.019 123 N CA 1.388 54.510 53.050 0.121 0.000 0.856 123 N CB -0.620 37.944 38.487 0.129 0.000 0.993 123 N HN 0.385 nan 8.380 nan 0.000 0.426 124 L N 1.006 122.239 121.223 0.016 0.000 2.093 124 L HA 0.070 4.407 4.340 -0.004 0.000 0.208 124 L C 2.113 178.888 176.870 -0.159 0.000 1.085 124 L CA 1.450 56.271 54.840 -0.032 0.000 0.755 124 L CB -1.062 41.008 42.059 0.020 0.000 0.904 124 L HN 0.133 nan 8.230 nan 0.000 0.435 125 G N -0.536 108.170 108.800 -0.157 0.000 2.440 125 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.218 125 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.218 125 G C 1.595 176.332 174.900 -0.273 0.000 1.154 125 G CA 1.091 46.053 45.100 -0.230 0.000 0.767 125 G HN 0.419 nan 8.290 nan 0.000 0.552 126 L N -0.106 120.946 121.223 -0.284 0.000 2.093 126 L HA 0.013 4.350 4.340 -0.004 0.000 0.208 126 L C 2.730 179.510 176.870 -0.150 0.000 1.085 126 L CA 1.174 55.878 54.840 -0.226 0.000 0.755 126 L CB -0.317 41.632 42.059 -0.183 0.000 0.904 126 L HN 0.338 nan 8.230 nan 0.000 0.435 127 E N 0.850 120.970 120.200 -0.133 0.000 2.072 127 E HA -0.217 4.131 4.350 -0.004 0.000 0.191 127 E C 2.331 178.817 176.600 -0.189 0.000 0.985 127 E CA 1.123 57.470 56.400 -0.088 0.000 0.801 127 E CB 0.042 29.738 29.700 -0.006 0.000 0.750 127 E HN 0.439 nan 8.360 nan 0.000 0.452 128 I N 0.794 121.123 120.570 -0.401 0.000 2.179 128 I HA -0.286 3.882 4.170 -0.004 0.000 0.242 128 I C 2.495 178.460 176.117 -0.254 0.000 1.088 128 I CA 1.197 62.186 61.300 -0.518 0.000 1.357 128 I CB -0.176 37.468 38.000 -0.593 0.000 1.051 128 I HN 0.060 nan 8.210 nan 0.000 0.409 129 K N 0.636 120.910 120.400 -0.210 0.000 2.032 129 K HA -0.202 4.115 4.320 -0.004 0.000 0.209 129 K C 1.892 178.425 176.600 -0.112 0.000 1.048 129 K CA 1.844 58.039 56.287 -0.154 0.000 0.927 129 K CB -0.256 32.155 32.500 -0.147 0.000 0.712 129 K HN 0.271 nan 8.250 nan 0.000 0.441 130 N N 1.033 119.678 118.700 -0.092 0.000 2.166 130 N HA -0.172 4.565 4.740 -0.004 0.000 0.186 130 N C 1.582 177.072 175.510 -0.033 0.000 1.019 130 N CA 1.170 54.188 53.050 -0.052 0.000 0.856 130 N CB -0.192 38.276 38.487 -0.033 0.000 0.993 130 N HN 0.078 nan 8.380 nan 0.000 0.426 131 K N 1.273 121.660 120.400 -0.022 0.000 2.026 131 K HA 0.071 4.388 4.320 -0.004 0.000 0.208 131 K C 1.824 178.417 176.600 -0.012 0.000 1.048 131 K CA 0.937 57.237 56.287 0.023 0.000 0.929 131 K CB -0.391 32.182 32.500 0.123 0.000 0.713 131 K HN 0.149 nan 8.250 nan 0.000 0.439 132 I N 0.272 120.807 120.570 -0.058 0.000 2.252 132 I HA -0.227 3.940 4.170 -0.004 0.000 0.245 132 I C 2.136 178.200 176.117 -0.089 0.000 1.102 132 I CA 0.671 61.911 61.300 -0.101 0.000 1.385 132 I CB -0.274 37.616 38.000 -0.183 0.000 1.064 132 I HN 0.158 nan 8.210 nan 0.000 0.414 133 L N 0.912 122.089 121.223 -0.076 0.000 2.046 133 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 133 L C 2.387 179.234 176.870 -0.037 0.000 1.077 133 L CA 1.926 56.731 54.840 -0.057 0.000 0.747 133 L CB -0.524 41.506 42.059 -0.048 0.000 0.896 133 L HN 0.195 nan 8.230 nan 0.000 0.432 134 E N -0.896 119.288 120.200 -0.027 0.000 2.028 134 E HA -0.190 4.157 4.350 -0.004 0.000 0.191 134 E C 2.039 178.631 176.600 -0.013 0.000 0.988 134 E CA 1.096 57.488 56.400 -0.014 0.000 0.799 134 E CB -0.041 29.657 29.700 -0.004 0.000 0.755 134 E HN 0.331 nan 8.360 nan 0.000 0.447 135 K N 0.370 120.761 120.400 -0.015 0.000 2.155 135 K HA -0.048 4.269 4.320 -0.004 0.000 0.203 135 K C 1.459 178.047 176.600 -0.020 0.000 1.052 135 K CA 0.955 57.234 56.287 -0.013 0.000 0.948 135 K CB 0.234 32.730 32.500 -0.007 0.000 0.728 135 K HN 0.108 nan 8.250 nan 0.000 0.448 136 E N -0.187 119.992 120.200 -0.035 0.000 2.606 136 E HA 0.082 4.429 4.350 -0.004 0.000 0.224 136 E C -0.270 176.307 176.600 -0.038 0.000 0.930 136 E CA -0.066 56.312 56.400 -0.036 0.000 1.125 136 E CB 0.862 30.529 29.700 -0.055 0.000 1.123 136 E HN 0.064 nan 8.360 nan 0.000 0.522 137 K N 0.716 121.092 120.400 -0.041 0.000 3.281 137 K HA -0.153 4.165 4.320 -0.004 0.000 0.295 137 K C -0.044 176.527 176.600 -0.049 0.000 1.233 137 K CA 0.575 56.841 56.287 -0.035 0.000 0.866 137 K CB -1.432 31.056 32.500 -0.020 0.000 1.265 137 K HN 0.151 nan 8.250 nan 0.000 0.482 138 I N 1.921 122.444 120.570 -0.078 0.000 2.354 138 I HA 0.119 4.287 4.170 -0.004 0.000 0.292 138 I C 1.194 177.241 176.117 -0.117 0.000 0.989 138 I CA -0.218 61.020 61.300 -0.103 0.000 1.188 138 I CB 1.575 39.495 38.000 -0.132 0.000 1.342 138 I HN 0.097 nan 8.210 nan 0.000 0.457 139 T N 4.689 119.190 114.554 -0.090 0.000 2.845 139 T HA 0.701 5.049 4.350 -0.004 0.000 0.288 139 T C -0.091 174.572 174.700 -0.061 0.000 0.980 139 T CA -0.543 61.518 62.100 -0.066 0.000 1.071 139 T CB 1.619 70.477 68.868 -0.015 0.000 0.941 139 T HN 0.461 nan 8.240 nan 0.000 0.487 140 V N 0.047 119.924 119.914 -0.061 0.000 3.126 140 V HA 0.904 5.022 4.120 -0.004 0.000 0.314 140 V C -0.446 175.624 176.094 -0.039 0.000 1.138 140 V CA -0.944 61.342 62.300 -0.022 0.000 1.034 140 V CB 1.817 33.621 31.823 -0.031 0.000 1.075 140 V HN 1.009 nan 8.190 nan 0.000 0.442 141 T N 1.382 115.909 114.554 -0.045 0.000 2.824 141 T HA 0.672 5.019 4.350 -0.004 0.000 0.282 141 T C -0.632 174.014 174.700 -0.091 0.000 0.993 141 T CA -0.332 61.738 62.100 -0.049 0.000 0.967 141 T CB 1.476 70.342 68.868 -0.004 0.000 0.960 141 T HN 0.730 nan 8.240 nan 0.000 0.441 142 V N 2.581 122.448 119.914 -0.077 0.000 2.435 142 V HA 0.774 4.892 4.120 -0.004 0.000 0.290 142 V C 0.623 176.730 176.094 0.022 0.000 1.030 142 V CA -0.603 61.654 62.300 -0.071 0.000 0.881 142 V CB 1.721 33.477 31.823 -0.111 0.000 0.983 142 V HN 1.039 nan 8.190 nan 0.000 0.445 143 G N 4.881 113.751 108.800 0.117 0.000 2.478 143 G HA2 0.758 4.716 3.960 -0.004 0.000 0.317 143 G HA3 0.758 4.716 3.960 -0.004 0.000 0.317 143 G C -1.091 173.920 174.900 0.185 0.000 1.259 143 G CA -0.430 44.780 45.100 0.182 0.000 0.933 143 G HN 0.588 nan 8.290 nan 0.000 0.478 144 I N 1.494 122.146 120.570 0.137 0.000 2.465 144 I HA 0.670 4.838 4.170 -0.004 0.000 0.291 144 I C 0.122 176.300 176.117 0.103 0.000 1.014 144 I CA -0.463 60.932 61.300 0.158 0.000 1.093 144 I CB 2.299 40.399 38.000 0.167 0.000 1.267 144 I HN 0.577 nan 8.210 nan 0.000 0.431 145 S N 3.059 118.881 115.700 0.203 0.000 2.714 145 S HA 0.263 4.730 4.470 -0.004 0.000 0.280 145 S C 0.192 174.990 174.600 0.331 0.000 1.200 145 S CA -0.626 57.679 58.200 0.175 0.000 0.900 145 S CB 1.166 64.465 63.200 0.166 0.000 1.235 145 S HN 0.732 nan 8.310 nan 0.000 0.512 146 K N 0.308 120.880 120.400 0.286 0.000 2.296 146 K HA 0.112 4.430 4.320 -0.004 0.000 0.200 146 K C 0.307 177.046 176.600 0.231 0.000 1.048 146 K CA 0.991 57.432 56.287 0.255 0.000 0.966 146 K CB -0.475 32.136 32.500 0.185 0.000 0.754 146 K HN 0.496 nan 8.250 nan 0.000 0.466 147 N N -0.556 118.312 118.700 0.281 0.000 2.774 147 N HA 0.163 4.901 4.740 -0.004 0.000 0.264 147 N C -0.325 175.342 175.510 0.262 0.000 1.415 147 N CA -1.095 52.130 53.050 0.292 0.000 0.815 147 N CB 1.141 39.892 38.487 0.440 0.000 1.514 147 N HN -0.257 nan 8.380 nan 0.000 0.523 148 K N -0.502 120.023 120.400 0.209 0.000 2.103 148 K HA -0.074 4.243 4.320 -0.004 0.000 0.207 148 K C 1.330 177.930 176.600 0.001 0.000 1.048 148 K CA 1.523 57.826 56.287 0.027 0.000 0.930 148 K CB -0.378 31.892 32.500 -0.383 0.000 0.716 148 K HN 0.339 nan 8.250 nan 0.000 0.444 149 V N 0.625 120.467 119.914 -0.120 0.000 2.270 149 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 149 V C 1.947 177.829 176.094 -0.354 0.000 1.043 149 V CA 1.735 63.817 62.300 -0.362 0.000 1.014 149 V CB -0.495 30.886 31.823 -0.737 0.000 0.645 149 V HN 0.154 nan 8.190 nan 0.000 0.447 150 F N 0.567 120.471 119.950 -0.076 0.000 2.325 150 F HA 0.039 4.563 4.527 -0.004 0.000 0.299 150 F C 2.338 178.131 175.800 -0.013 0.000 1.090 150 F CA 0.979 58.952 58.000 -0.046 0.000 1.392 150 F CB -0.762 38.223 39.000 -0.026 0.000 1.053 150 F HN 0.072 nan 8.300 nan 0.000 0.521 151 A N -0.100 122.822 122.820 0.170 0.000 1.930 151 A HA -0.206 4.111 4.320 -0.004 0.000 0.217 151 A C 2.218 179.827 177.584 0.041 0.000 1.175 151 A CA 1.737 53.877 52.037 0.172 0.000 0.627 151 A CB -0.602 18.563 19.000 0.276 0.000 0.815 151 A HN 0.333 nan 8.150 nan 0.000 0.443 152 K N -0.223 120.039 120.400 -0.229 0.000 2.057 152 K HA -0.025 4.293 4.320 -0.004 0.000 0.206 152 K C 1.713 178.212 176.600 -0.169 0.000 1.050 152 K CA 1.440 57.390 56.287 -0.563 0.000 0.935 152 K CB -0.323 31.769 32.500 -0.680 0.000 0.715 152 K HN 0.452 nan 8.250 nan 0.000 0.439 153 I N 1.013 121.507 120.570 -0.126 0.000 2.226 153 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 153 I C 2.413 178.550 176.117 0.034 0.000 1.100 153 I CA 1.155 62.421 61.300 -0.057 0.000 1.374 153 I CB -0.340 37.609 38.000 -0.085 0.000 1.057 153 I HN 0.282 nan 8.210 nan 0.000 0.413 154 A N 0.738 123.603 122.820 0.076 0.000 1.883 154 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 154 A C 2.536 180.180 177.584 0.100 0.000 1.186 154 A CA 2.084 54.176 52.037 0.092 0.000 0.624 154 A CB -0.922 18.139 19.000 0.103 0.000 0.822 154 A HN 0.439 nan 8.150 nan 0.000 0.444 155 A N -0.229 122.682 122.820 0.152 0.000 1.930 155 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 155 A C 1.750 179.410 177.584 0.127 0.000 1.175 155 A CA 1.846 53.991 52.037 0.180 0.000 0.627 155 A CB -0.596 18.636 19.000 0.385 0.000 0.815 155 A HN 0.448 nan 8.150 nan 0.000 0.443 156 D N -0.119 120.343 120.400 0.103 0.000 2.149 156 D HA -0.152 4.485 4.640 -0.004 0.000 0.198 156 D C 2.020 178.354 176.300 0.057 0.000 0.990 156 D CA 1.500 55.543 54.000 0.071 0.000 0.839 156 D CB -0.319 40.498 40.800 0.030 0.000 0.948 156 D HN 0.544 nan 8.370 nan 0.000 0.460 157 M N -0.250 119.380 119.600 0.051 0.000 2.288 157 M HA 0.056 4.534 4.480 -0.004 0.000 0.266 157 M C 2.016 178.338 176.300 0.037 0.000 1.072 157 M CA 0.951 56.275 55.300 0.040 0.000 1.132 157 M CB 0.026 32.648 32.600 0.038 0.000 1.386 157 M HN -0.067 nan 8.290 nan 0.000 0.432 158 A N 1.374 124.221 122.820 0.044 0.000 2.218 158 A HA 0.035 4.352 4.320 -0.004 0.000 0.209 158 A C 0.879 178.474 177.584 0.018 0.000 1.168 158 A CA -0.112 51.944 52.037 0.031 0.000 0.804 158 A CB -0.424 18.599 19.000 0.038 0.000 0.834 158 A HN 0.507 nan 8.150 nan 0.000 0.482 159 K N 1.157 121.578 120.400 0.035 0.000 2.202 159 K HA 0.471 4.788 4.320 -0.004 0.000 0.264 159 K C -2.654 173.929 176.600 -0.029 0.000 1.010 159 K CA -1.369 54.935 56.287 0.028 0.000 0.940 159 K CB 0.480 33.036 32.500 0.094 0.000 0.983 159 K HN 0.041 nan 8.250 nan 0.000 0.475 160 P HA 0.082 nan 4.420 nan 0.000 0.281 160 P C -0.740 176.509 177.300 -0.084 0.000 1.281 160 P CA -0.565 62.459 63.100 -0.126 0.000 0.811 160 P CB 0.368 31.830 31.700 -0.396 0.000 1.154 161 N N -1.428 117.253 118.700 -0.033 0.000 2.701 161 N HA -0.157 4.581 4.740 -0.004 0.000 0.252 161 N C 0.082 175.567 175.510 -0.042 0.000 1.002 161 N CA 1.232 54.262 53.050 -0.034 0.000 0.758 161 N CB -1.295 37.172 38.487 -0.033 0.000 0.937 161 N HN 0.735 nan 8.380 nan 0.000 0.538 162 G N -0.473 108.306 108.800 -0.035 0.000 2.887 162 G HA2 0.781 4.739 3.960 -0.004 0.000 0.277 162 G HA3 0.781 4.739 3.960 -0.004 0.000 0.277 162 G C -0.758 174.117 174.900 -0.042 0.000 1.346 162 G CA -0.428 44.655 45.100 -0.028 0.000 1.058 162 G HN 0.540 nan 8.290 nan 0.000 0.535 163 I N -0.633 119.923 120.570 -0.023 0.000 2.702 163 I HA 0.543 4.710 4.170 -0.004 0.000 0.287 163 I C -1.492 174.664 176.117 0.065 0.000 1.342 163 I CA -0.707 60.565 61.300 -0.048 0.000 1.063 163 I CB 1.783 39.639 38.000 -0.240 0.000 1.331 163 I HN 0.522 nan 8.210 nan 0.000 0.427 164 K N 6.552 126.998 120.400 0.078 0.000 2.468 164 K HA 0.750 5.067 4.320 -0.004 0.000 0.252 164 K C -2.025 174.629 176.600 0.089 0.000 0.932 164 K CA -0.608 55.743 56.287 0.106 0.000 0.794 164 K CB 2.394 34.935 32.500 0.069 0.000 1.241 164 K HN 0.405 nan 8.250 nan 0.000 0.428 165 V N 5.126 125.078 119.914 0.062 0.000 2.547 165 V HA 0.499 4.616 4.120 -0.004 0.000 0.299 165 V C -0.264 175.739 176.094 -0.153 0.000 1.040 165 V CA -0.750 61.510 62.300 -0.067 0.000 0.913 165 V CB 1.613 33.371 31.823 -0.107 0.000 0.992 165 V HN 0.698 nan 8.190 nan 0.000 0.449 166 I N 4.058 124.480 120.570 -0.246 0.000 2.495 166 I HA 0.280 4.447 4.170 -0.004 0.000 0.277 166 I C -0.427 175.465 176.117 -0.375 0.000 1.045 166 I CA -0.663 60.512 61.300 -0.208 0.000 1.135 166 I CB 1.425 39.384 38.000 -0.067 0.000 1.241 166 I HN 0.771 nan 8.210 nan 0.000 0.469 167 D N 3.471 123.640 120.400 -0.385 0.000 2.363 167 D HA -0.007 4.631 4.640 -0.004 0.000 0.240 167 D C 0.714 176.953 176.300 -0.101 0.000 1.236 167 D CA -0.309 53.507 54.000 -0.306 0.000 0.927 167 D CB 0.781 41.521 40.800 -0.100 0.000 1.150 167 D HN 0.287 nan 8.370 nan 0.000 0.458 168 D N -0.448 119.992 120.400 0.066 0.000 2.315 168 D HA -0.143 4.494 4.640 -0.004 0.000 0.211 168 D C 1.313 177.578 176.300 -0.057 0.000 0.977 168 D CA 0.925 54.930 54.000 0.008 0.000 0.894 168 D CB 0.086 40.923 40.800 0.060 0.000 0.910 168 D HN 0.433 nan 8.370 nan 0.000 0.490 169 E N 0.326 120.495 120.200 -0.051 0.000 2.127 169 E HA -0.045 4.303 4.350 -0.004 0.000 0.191 169 E C 1.849 178.395 176.600 -0.090 0.000 0.964 169 E CA 0.167 56.531 56.400 -0.059 0.000 0.832 169 E CB -0.145 29.535 29.700 -0.034 0.000 0.790 169 E HN 0.412 nan 8.360 nan 0.000 0.465 170 E N 0.931 121.067 120.200 -0.107 0.000 2.268 170 E HA -0.087 4.260 4.350 -0.004 0.000 0.195 170 E C 1.952 178.449 176.600 -0.170 0.000 0.995 170 E CA 0.252 56.586 56.400 -0.110 0.000 0.836 170 E CB 0.344 29.986 29.700 -0.097 0.000 0.763 170 E HN -0.048 nan 8.360 nan 0.000 0.491 171 V N 1.235 120.982 119.914 -0.278 0.000 2.307 171 V HA -0.253 3.864 4.120 -0.004 0.000 0.245 171 V C 2.173 178.055 176.094 -0.354 0.000 1.045 171 V CA 1.749 63.717 62.300 -0.552 0.000 1.024 171 V CB -0.291 31.119 31.823 -0.688 0.000 0.651 171 V HN 0.212 nan 8.190 nan 0.000 0.449 172 K N -0.313 119.961 120.400 -0.209 0.000 2.147 172 K HA -0.209 4.109 4.320 -0.004 0.000 0.205 172 K C 2.370 178.926 176.600 -0.073 0.000 1.049 172 K CA 1.452 57.668 56.287 -0.117 0.000 0.936 172 K CB -0.226 32.226 32.500 -0.079 0.000 0.722 172 K HN 0.328 nan 8.250 nan 0.000 0.446 173 R N 1.256 121.714 120.500 -0.070 0.000 2.075 173 R HA -0.065 4.273 4.340 -0.004 0.000 0.232 173 R C 2.219 178.510 176.300 -0.015 0.000 1.126 173 R CA 0.960 57.038 56.100 -0.037 0.000 0.963 173 R CB -0.181 30.098 30.300 -0.035 0.000 0.858 173 R HN 0.120 nan 8.270 nan 0.000 0.435 174 L N 0.664 121.880 121.223 -0.012 0.000 2.083 174 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 174 L C 2.371 179.298 176.870 0.095 0.000 1.083 174 L CA 1.100 55.979 54.840 0.066 0.000 0.752 174 L CB -0.284 41.873 42.059 0.165 0.000 0.899 174 L HN 0.273 nan 8.230 nan 0.000 0.433 175 I N -0.677 119.936 120.570 0.071 0.000 2.657 175 I HA -0.281 3.887 4.170 -0.004 0.000 0.261 175 I C 2.536 178.677 176.117 0.040 0.000 1.212 175 I CA 1.170 62.520 61.300 0.084 0.000 1.453 175 I CB -0.203 37.824 38.000 0.045 0.000 1.092 175 I HN 0.257 nan 8.210 nan 0.000 0.452 176 R N -0.098 120.416 120.500 0.023 0.000 2.142 176 R HA 0.068 4.405 4.340 -0.004 0.000 0.204 176 R C 1.744 178.052 176.300 0.013 0.000 1.059 176 R CA 0.523 56.630 56.100 0.012 0.000 1.055 176 R CB 0.167 30.468 30.300 0.002 0.000 0.976 176 R HN 0.324 nan 8.270 nan 0.000 0.483 177 E N 0.434 120.643 120.200 0.016 0.000 2.364 177 E HA 0.025 4.373 4.350 -0.004 0.000 0.196 177 E C -0.133 176.477 176.600 0.017 0.000 0.990 177 E CA -0.197 56.211 56.400 0.013 0.000 0.886 177 E CB 0.403 30.109 29.700 0.009 0.000 0.866 177 E HN -0.043 nan 8.360 nan 0.000 0.493 178 L N 2.631 123.871 121.223 0.029 0.000 2.410 178 L HA 0.051 4.389 4.340 -0.004 0.000 0.273 178 L C -0.076 176.799 176.870 0.007 0.000 1.144 178 L CA -0.027 54.827 54.840 0.024 0.000 0.863 178 L CB 0.578 42.664 42.059 0.046 0.000 1.140 178 L HN -0.161 nan 8.230 nan 0.000 0.463 179 D N 4.248 124.648 120.400 -0.000 0.000 2.472 179 D HA -0.122 4.515 4.640 -0.004 0.000 0.248 179 D C 1.313 177.603 176.300 -0.017 0.000 1.174 179 D CA 0.457 54.453 54.000 -0.007 0.000 0.883 179 D CB 0.570 41.366 40.800 -0.007 0.000 1.149 179 D HN 0.701 nan 8.370 nan 0.000 0.488 180 I N 3.579 124.139 120.570 -0.018 0.000 2.800 180 I HA -0.278 3.889 4.170 -0.004 0.000 0.266 180 I C 1.852 177.951 176.117 -0.030 0.000 1.249 180 I CA 1.072 62.355 61.300 -0.029 0.000 1.458 180 I CB 0.210 38.197 38.000 -0.022 0.000 1.093 180 I HN 0.500 nan 8.210 nan 0.000 0.466 181 A N -0.526 122.281 122.820 -0.022 0.000 2.067 181 A HA -0.127 4.190 4.320 -0.004 0.000 0.217 181 A C 1.638 179.205 177.584 -0.028 0.000 1.156 181 A CA 1.247 53.272 52.037 -0.021 0.000 0.683 181 A CB -0.301 18.690 19.000 -0.016 0.000 0.808 181 A HN 0.388 nan 8.150 nan 0.000 0.455 182 D N -0.346 120.034 120.400 -0.034 0.000 2.340 182 D HA 0.131 4.769 4.640 -0.004 0.000 0.220 182 D C 0.081 176.336 176.300 -0.075 0.000 1.039 182 D CA 0.232 54.207 54.000 -0.043 0.000 0.866 182 D CB 0.150 40.931 40.800 -0.032 0.000 0.913 182 D HN 0.151 nan 8.370 nan 0.000 0.523 183 V N 2.346 122.209 119.914 -0.085 0.000 2.488 183 V HA 0.149 4.266 4.120 -0.004 0.000 0.277 183 V C -2.007 174.043 176.094 -0.073 0.000 1.046 183 V CA -1.601 60.621 62.300 -0.129 0.000 0.986 183 V CB 1.048 32.789 31.823 -0.137 0.000 0.989 183 V HN -0.095 nan 8.190 nan 0.000 0.475 184 P HA 0.177 nan 4.420 nan 0.000 0.261 184 P C 0.944 178.232 177.300 -0.019 0.000 1.183 184 P CA 1.545 64.604 63.100 -0.069 0.000 0.761 184 P CB 0.462 32.093 31.700 -0.115 0.000 0.785 185 G N 3.075 111.842 108.800 -0.056 0.000 2.194 185 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.236 185 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.236 185 G C 0.039 174.910 174.900 -0.048 0.000 0.987 185 G CA -0.530 44.511 45.100 -0.099 0.000 0.635 185 G HN 0.478 nan 8.290 nan 0.000 0.520 186 I N 2.641 123.207 120.570 -0.007 0.000 2.347 186 I HA 0.515 4.682 4.170 -0.004 0.000 0.283 186 I C 1.213 177.321 176.117 -0.016 0.000 1.058 186 I CA -0.186 61.115 61.300 0.001 0.000 1.202 186 I CB 0.180 38.191 38.000 0.019 0.000 1.386 186 I HN 0.155 nan 8.210 nan 0.000 0.475 187 G N 4.583 113.370 108.800 -0.021 0.000 2.532 187 G HA2 0.196 4.154 3.960 -0.004 0.000 0.291 187 G HA3 0.196 4.154 3.960 -0.004 0.000 0.291 187 G C 0.756 175.645 174.900 -0.018 0.000 1.349 187 G CA -0.491 44.596 45.100 -0.022 0.000 1.038 187 G HN 0.611 nan 8.290 nan 0.000 0.518 188 N N -0.972 117.717 118.700 -0.017 0.000 2.094 188 N HA -0.156 4.581 4.740 -0.004 0.000 0.191 188 N C 2.219 177.720 175.510 -0.014 0.000 1.023 188 N CA 0.946 53.987 53.050 -0.015 0.000 0.857 188 N CB -0.099 38.379 38.487 -0.014 0.000 1.013 188 N HN 0.392 nan 8.380 nan 0.000 0.426 189 I N 0.605 121.165 120.570 -0.016 0.000 2.252 189 I HA -0.202 3.965 4.170 -0.004 0.000 0.245 189 I C 2.089 178.196 176.117 -0.016 0.000 1.102 189 I CA 1.054 62.344 61.300 -0.016 0.000 1.385 189 I CB -0.353 37.636 38.000 -0.018 0.000 1.064 189 I HN 0.130 nan 8.210 nan 0.000 0.414 190 T N 0.700 115.244 114.554 -0.015 0.000 2.857 190 T HA -0.057 4.290 4.350 -0.004 0.000 0.266 190 T C 2.059 176.754 174.700 -0.010 0.000 1.048 190 T CA 1.189 63.282 62.100 -0.012 0.000 1.139 190 T CB -0.216 68.648 68.868 -0.007 0.000 0.874 190 T HN 0.439 nan 8.240 nan 0.000 0.455 191 A N 1.907 124.721 122.820 -0.010 0.000 1.877 191 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 191 A C 2.319 179.897 177.584 -0.010 0.000 1.186 191 A CA 1.297 53.328 52.037 -0.010 0.000 0.620 191 A CB -0.419 18.574 19.000 -0.011 0.000 0.822 191 A HN 0.350 nan 8.150 nan 0.000 0.443 192 E N 0.008 120.201 120.200 -0.011 0.000 2.110 192 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 192 E C 1.937 178.530 176.600 -0.012 0.000 0.988 192 E CA 1.167 57.560 56.400 -0.011 0.000 0.804 192 E CB -0.232 29.462 29.700 -0.011 0.000 0.745 192 E HN 0.629 nan 8.360 nan 0.000 0.458 193 K N 0.352 120.743 120.400 -0.014 0.000 2.217 193 K HA -0.002 4.316 4.320 -0.004 0.000 0.202 193 K C 2.271 178.861 176.600 -0.016 0.000 1.051 193 K CA 0.411 56.689 56.287 -0.016 0.000 0.952 193 K CB 0.035 32.523 32.500 -0.020 0.000 0.736 193 K HN 0.087 nan 8.250 nan 0.000 0.453 194 L N 0.918 122.133 121.223 -0.013 0.000 2.109 194 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 194 L C 2.540 179.404 176.870 -0.010 0.000 1.086 194 L CA 0.988 55.821 54.840 -0.012 0.000 0.760 194 L CB -0.235 41.819 42.059 -0.008 0.000 0.910 194 L HN 0.119 nan 8.230 nan 0.000 0.437 195 K N 0.836 121.230 120.400 -0.010 0.000 2.057 195 K HA -0.209 4.108 4.320 -0.004 0.000 0.207 195 K C 1.981 178.575 176.600 -0.009 0.000 1.049 195 K CA 1.494 57.776 56.287 -0.009 0.000 0.931 195 K CB 0.094 32.589 32.500 -0.008 0.000 0.714 195 K HN 0.194 nan 8.250 nan 0.000 0.440 196 K N 0.336 120.730 120.400 -0.010 0.000 2.365 196 K HA -0.038 4.280 4.320 -0.004 0.000 0.199 196 K C 1.867 178.460 176.600 -0.011 0.000 1.045 196 K CA 0.653 56.933 56.287 -0.011 0.000 0.962 196 K CB 0.112 32.604 32.500 -0.012 0.000 0.759 196 K HN 0.183 nan 8.250 nan 0.000 0.469 197 L N -0.979 120.237 121.223 -0.013 0.000 2.375 197 L HA 0.064 4.402 4.340 -0.004 0.000 0.215 197 L C 1.290 178.155 176.870 -0.009 0.000 1.108 197 L CA 0.715 55.547 54.840 -0.013 0.000 0.830 197 L CB 0.186 42.235 42.059 -0.017 0.000 0.959 197 L HN 0.481 nan 8.230 nan 0.000 0.457 198 G N 0.274 109.070 108.800 -0.007 0.000 2.192 198 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.193 198 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.193 198 G C 0.117 175.015 174.900 -0.003 0.000 0.999 198 G CA -0.529 44.568 45.100 -0.004 0.000 0.659 198 G HN 0.170 nan 8.290 nan 0.000 0.503 199 I N 1.471 122.038 120.570 -0.004 0.000 2.342 199 I HA 0.378 4.545 4.170 -0.004 0.000 0.291 199 I C 0.707 176.821 176.117 -0.005 0.000 1.010 199 I CA -0.582 60.716 61.300 -0.003 0.000 1.308 199 I CB 1.172 39.171 38.000 -0.003 0.000 1.400 199 I HN 0.018 nan 8.210 nan 0.000 0.488 200 N N 4.504 123.202 118.700 -0.004 0.000 2.129 200 N HA 0.163 4.900 4.740 -0.004 0.000 0.222 200 N C -0.240 175.268 175.510 -0.005 0.000 1.303 200 N CA 0.060 53.107 53.050 -0.005 0.000 0.897 200 N CB 1.065 39.550 38.487 -0.004 0.000 1.093 200 N HN 0.464 nan 8.380 nan 0.000 0.501 201 K N 0.459 120.858 120.400 -0.003 0.000 2.482 201 K HA 0.386 4.703 4.320 -0.004 0.000 0.257 201 K C 1.053 177.652 176.600 -0.002 0.000 0.969 201 K CA -0.628 55.658 56.287 -0.001 0.000 0.842 201 K CB 1.891 34.393 32.500 0.004 0.000 1.359 201 K HN -0.184 nan 8.250 nan 0.000 0.441 202 L N 0.897 122.119 121.223 -0.001 0.000 2.042 202 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 202 L C 2.317 179.190 176.870 0.004 0.000 1.076 202 L CA 1.178 56.014 54.840 -0.006 0.000 0.749 202 L CB -0.252 41.809 42.059 0.004 0.000 0.893 202 L HN 0.450 nan 8.230 nan 0.000 0.432 203 V N 0.122 120.044 119.914 0.012 0.000 2.453 203 V HA -0.336 3.781 4.120 -0.004 0.000 0.252 203 V C 1.982 178.083 176.094 0.011 0.000 1.068 203 V CA 2.231 64.538 62.300 0.012 0.000 1.070 203 V CB -0.426 31.403 31.823 0.010 0.000 0.664 203 V HN 0.514 nan 8.190 nan 0.000 0.461 204 D N 0.045 120.450 120.400 0.008 0.000 2.221 204 D HA -0.155 4.482 4.640 -0.004 0.000 0.204 204 D C 2.193 178.501 176.300 0.014 0.000 0.982 204 D CA 1.902 55.907 54.000 0.009 0.000 0.857 204 D CB -0.328 40.475 40.800 0.005 0.000 0.934 204 D HN 0.740 nan 8.370 nan 0.000 0.475 205 T N -1.090 113.474 114.554 0.016 0.000 2.977 205 T HA -0.066 4.281 4.350 -0.004 0.000 0.271 205 T C 2.203 176.929 174.700 0.044 0.000 1.105 205 T CA 0.460 62.577 62.100 0.028 0.000 1.116 205 T CB -0.322 68.562 68.868 0.028 0.000 0.878 205 T HN 0.146 nan 8.240 nan 0.000 0.509 206 L N 1.634 122.877 121.223 0.034 0.000 2.209 206 L HA 0.057 4.394 4.340 -0.004 0.000 0.207 206 L C 3.139 180.030 176.870 0.034 0.000 1.094 206 L CA 1.059 55.921 54.840 0.036 0.000 0.790 206 L CB -0.531 41.543 42.059 0.024 0.000 0.932 206 L HN 0.415 nan 8.230 nan 0.000 0.447 207 S N -0.013 115.703 115.700 0.026 0.000 2.383 207 S HA -0.097 4.371 4.470 -0.004 0.000 0.227 207 S C 1.029 175.645 174.600 0.026 0.000 1.026 207 S CA 0.162 58.376 58.200 0.022 0.000 0.981 207 S CB -0.438 62.771 63.200 0.015 0.000 0.818 207 S HN 0.278 nan 8.310 nan 0.000 0.472 208 I N 1.770 122.358 120.570 0.029 0.000 2.823 208 I HA 0.177 4.345 4.170 -0.004 0.000 0.290 208 I C 0.036 176.183 176.117 0.050 0.000 1.091 208 I CA -0.470 60.847 61.300 0.029 0.000 1.365 208 I CB 0.744 38.755 38.000 0.018 0.000 1.427 208 I HN 0.167 nan 8.210 nan 0.000 0.583 209 E N 4.258 124.487 120.200 0.048 0.000 2.319 209 E HA 0.038 4.385 4.350 -0.004 0.000 0.268 209 E C 0.279 176.947 176.600 0.113 0.000 1.050 209 E CA -0.234 56.215 56.400 0.082 0.000 0.878 209 E CB 1.103 30.841 29.700 0.062 0.000 1.066 209 E HN 0.571 nan 8.360 nan 0.000 0.406 210 F N 2.468 122.422 119.950 0.006 0.000 2.095 210 F HA -0.233 4.291 4.527 -0.004 0.000 0.298 210 F C 1.384 177.189 175.800 0.008 0.000 1.104 210 F CA 1.925 59.930 58.000 0.008 0.000 1.232 210 F CB 0.125 39.131 39.000 0.010 0.000 0.987 210 F HN 0.416 nan 8.300 nan 0.000 0.475 211 D N 0.013 120.417 120.400 0.006 0.000 2.221 211 D HA -0.193 4.444 4.640 -0.004 0.000 0.204 211 D C 2.162 178.375 176.300 -0.144 0.000 0.982 211 D CA 1.183 55.123 54.000 -0.099 0.000 0.857 211 D CB -0.319 40.493 40.800 0.020 0.000 0.934 211 D HN 0.347 nan 8.370 nan 0.000 0.475 212 K N -0.159 120.182 120.400 -0.099 0.000 2.076 212 K HA -0.059 4.258 4.320 -0.004 0.000 0.204 212 K C 1.941 178.466 176.600 -0.124 0.000 1.051 212 K CA 0.272 56.509 56.287 -0.083 0.000 0.949 212 K CB -0.049 32.427 32.500 -0.040 0.000 0.726 212 K HN -0.002 nan 8.250 nan 0.000 0.443 213 L N 2.258 123.382 121.223 -0.166 0.000 1.994 213 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 213 L C 2.322 179.039 176.870 -0.256 0.000 1.071 213 L CA 1.862 56.596 54.840 -0.176 0.000 0.745 213 L CB -0.607 41.361 42.059 -0.152 0.000 0.892 213 L HN 0.108 nan 8.230 nan 0.000 0.431 214 K N -0.843 119.269 120.400 -0.479 0.000 2.074 214 K HA -0.196 4.122 4.320 -0.004 0.000 0.209 214 K C 1.907 178.371 176.600 -0.228 0.000 1.048 214 K CA 1.674 57.687 56.287 -0.457 0.000 0.926 214 K CB -0.641 31.452 32.500 -0.679 0.000 0.713 214 K HN 0.521 nan 8.250 nan 0.000 0.444 215 G N 0.963 109.654 108.800 -0.182 0.000 2.408 215 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.217 215 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.217 215 G C 1.354 176.205 174.900 -0.082 0.000 1.150 215 G CA 0.859 45.895 45.100 -0.107 0.000 0.776 215 G HN 0.292 nan 8.290 nan 0.000 0.542 216 M N 0.935 120.484 119.600 -0.085 0.000 2.102 216 M HA 0.202 4.679 4.480 -0.004 0.000 0.259 216 M C 2.322 178.589 176.300 -0.054 0.000 1.083 216 M CA 1.335 56.599 55.300 -0.061 0.000 1.141 216 M CB -0.282 32.286 32.600 -0.054 0.000 1.318 216 M HN 0.334 nan 8.290 nan 0.000 0.421 217 I N -2.499 118.034 120.570 -0.061 0.000 3.860 217 I HA 0.469 4.636 4.170 -0.004 0.000 0.319 217 I C 0.621 176.711 176.117 -0.044 0.000 1.279 217 I CA 0.202 61.476 61.300 -0.043 0.000 1.220 217 I CB -0.599 37.384 38.000 -0.027 0.000 1.027 217 I HN 0.390 nan 8.210 nan 0.000 0.428 218 G N 2.141 110.900 108.800 -0.068 0.000 2.697 218 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.686 218 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.686 218 G C 0.058 174.922 174.900 -0.061 0.000 1.179 218 G CA 0.062 45.127 45.100 -0.057 0.000 0.765 218 G HN 0.450 nan 8.290 nan 0.000 0.649 219 E N 0.702 120.874 120.200 -0.046 0.000 2.070 219 E HA -0.124 4.224 4.350 -0.004 0.000 0.197 219 E C 2.789 179.444 176.600 0.091 0.000 1.004 219 E CA 2.420 58.827 56.400 0.010 0.000 0.805 219 E CB -0.198 29.543 29.700 0.067 0.000 0.744 219 E HN 1.210 nan 8.360 nan 0.000 0.451 220 A N 0.991 123.849 122.820 0.062 0.000 1.865 220 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 220 A C 2.121 179.766 177.584 0.102 0.000 1.191 220 A CA 2.013 54.093 52.037 0.071 0.000 0.623 220 A CB -0.488 18.523 19.000 0.018 0.000 0.826 220 A HN 0.182 nan 8.150 nan 0.000 0.444 221 K N -0.612 119.829 120.400 0.067 0.000 2.211 221 K HA 0.055 4.373 4.320 -0.004 0.000 0.203 221 K C 2.208 178.911 176.600 0.173 0.000 1.050 221 K CA 0.876 57.231 56.287 0.114 0.000 0.945 221 K CB -0.241 32.289 32.500 0.050 0.000 0.732 221 K HN 0.467 nan 8.250 nan 0.000 0.451 222 A N 1.596 124.483 122.820 0.110 0.000 1.855 222 A HA -0.187 4.130 4.320 -0.004 0.000 0.215 222 A C 1.795 179.535 177.584 0.259 0.000 1.191 222 A CA 1.498 53.602 52.037 0.112 0.000 0.613 222 A CB -0.270 18.683 19.000 -0.078 0.000 0.829 222 A HN 0.162 nan 8.150 nan 0.000 0.442 223 K N -1.659 118.941 120.400 0.332 0.000 2.097 223 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 223 K C 1.959 178.701 176.600 0.237 0.000 1.049 223 K CA 1.632 58.097 56.287 0.296 0.000 0.933 223 K CB -0.377 32.268 32.500 0.242 0.000 0.717 223 K HN 0.632 nan 8.250 nan 0.000 0.442 224 Y N 1.802 122.173 120.300 0.119 0.000 2.114 224 Y HA -0.187 4.360 4.550 -0.004 0.000 0.284 224 Y C 1.763 177.708 175.900 0.074 0.000 1.143 224 Y CA 1.385 59.551 58.100 0.110 0.000 1.135 224 Y CB -0.331 38.169 38.460 0.068 0.000 0.980 224 Y HN -0.098 nan 8.280 nan 0.000 0.499 225 L N -0.355 120.830 121.223 -0.063 0.000 2.093 225 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 225 L C 2.485 179.302 176.870 -0.087 0.000 1.085 225 L CA 1.269 55.996 54.840 -0.188 0.000 0.755 225 L CB -0.517 41.519 42.059 -0.039 0.000 0.904 225 L HN 0.292 nan 8.230 nan 0.000 0.435 226 I N -0.260 120.325 120.570 0.024 0.000 2.226 226 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 226 I C 2.828 178.963 176.117 0.028 0.000 1.100 226 I CA 1.616 62.945 61.300 0.049 0.000 1.374 226 I CB -0.313 37.754 38.000 0.112 0.000 1.057 226 I HN 0.362 nan 8.210 nan 0.000 0.413 227 S N 1.261 116.985 115.700 0.041 0.000 2.382 227 S HA -0.144 4.323 4.470 -0.004 0.000 0.228 227 S C 2.003 176.643 174.600 0.067 0.000 1.027 227 S CA 0.950 59.192 58.200 0.069 0.000 0.991 227 S CB -0.810 62.470 63.200 0.133 0.000 0.823 227 S HN 0.397 nan 8.310 nan 0.000 0.469 228 L N 1.297 122.498 121.223 -0.036 0.000 2.056 228 L HA 0.021 4.358 4.340 -0.004 0.000 0.207 228 L C 3.232 180.129 176.870 0.046 0.000 1.078 228 L CA 1.150 55.965 54.840 -0.041 0.000 0.749 228 L CB -0.825 41.033 42.059 -0.334 0.000 0.901 228 L HN 0.475 nan 8.230 nan 0.000 0.433 229 A N 0.050 122.872 122.820 0.003 0.000 1.933 229 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 229 A C 2.291 179.895 177.584 0.033 0.000 1.175 229 A CA 1.438 53.490 52.037 0.025 0.000 0.628 229 A CB -0.465 18.542 19.000 0.012 0.000 0.814 229 A HN 0.334 nan 8.150 nan 0.000 0.444 230 R N -1.238 119.282 120.500 0.033 0.000 2.323 230 R HA -0.011 4.326 4.340 -0.004 0.000 0.198 230 R C 0.092 176.412 176.300 0.034 0.000 0.988 230 R CA 0.603 56.719 56.100 0.027 0.000 1.041 230 R CB -0.063 30.251 30.300 0.023 0.000 0.926 230 R HN 0.468 nan 8.270 nan 0.000 0.476 231 D N 0.815 121.249 120.400 0.057 0.000 2.800 231 D HA -0.175 4.462 4.640 -0.004 0.000 0.232 231 D C -0.361 175.984 176.300 0.076 0.000 1.137 231 D CA 0.978 55.016 54.000 0.063 0.000 0.718 231 D CB -0.961 39.841 40.800 0.003 0.000 1.084 231 D HN 0.470 nan 8.370 nan 0.000 0.432 232 E N -0.813 119.443 120.200 0.093 0.000 2.538 232 E HA 0.042 4.389 4.350 -0.004 0.000 0.207 232 E C 0.088 176.751 176.600 0.105 0.000 1.002 232 E CA -0.470 55.975 56.400 0.074 0.000 0.952 232 E CB 0.514 30.239 29.700 0.042 0.000 1.031 232 E HN 0.481 nan 8.360 nan 0.000 0.476 233 Y N 1.601 121.924 120.300 0.038 0.000 2.402 233 Y HA 0.176 4.723 4.550 -0.004 0.000 0.333 233 Y C 0.182 176.113 175.900 0.052 0.000 1.076 233 Y CA 0.114 58.238 58.100 0.040 0.000 1.299 233 Y CB 0.469 38.945 38.460 0.027 0.000 1.197 233 Y HN -0.148 nan 8.280 nan 0.000 0.517 234 N N 3.658 122.130 118.700 -0.381 0.000 2.577 234 N HA 0.038 4.775 4.740 -0.004 0.000 0.285 234 N C -1.599 173.710 175.510 -0.336 0.000 1.658 234 N CA -0.189 52.732 53.050 -0.215 0.000 0.865 234 N CB 0.135 38.578 38.487 -0.073 0.000 1.419 234 N HN 0.579 nan 8.380 nan 0.000 0.495 235 E N 1.602 121.397 120.200 -0.675 0.000 2.465 235 E HA 0.091 4.439 4.350 -0.004 0.000 0.260 235 E C -2.157 174.332 176.600 -0.185 0.000 0.980 235 E CA -0.918 55.233 56.400 -0.414 0.000 0.927 235 E CB 0.442 29.881 29.700 -0.434 0.000 0.934 235 E HN 0.397 nan 8.360 nan 0.000 0.459 236 P HA 0.134 nan 4.420 nan 0.000 0.275 236 P C -0.135 177.139 177.300 -0.044 0.000 1.227 236 P CA -0.432 62.633 63.100 -0.058 0.000 0.781 236 P CB 0.550 32.225 31.700 -0.041 0.000 0.906 237 I N 4.183 124.747 120.570 -0.009 0.000 2.505 237 I HA 0.074 4.241 4.170 -0.004 0.000 0.287 237 I C 1.405 177.540 176.117 0.030 0.000 1.104 237 I CA 0.594 61.905 61.300 0.019 0.000 1.387 237 I CB -0.364 37.684 38.000 0.080 0.000 1.404 237 I HN 0.330 nan 8.210 nan 0.000 0.528 238 R N 2.801 123.318 120.500 0.029 0.000 2.837 238 R HA 0.655 4.992 4.340 -0.004 0.000 0.271 238 R C -0.743 175.588 176.300 0.052 0.000 0.993 238 R CA -0.927 55.193 56.100 0.033 0.000 0.931 238 R CB 0.522 30.831 30.300 0.014 0.000 1.206 238 R HN 0.295 nan 8.270 nan 0.000 0.474 239 T N 2.182 116.766 114.554 0.050 0.000 2.870 239 T HA 0.145 4.492 4.350 -0.004 0.000 0.300 239 T C 0.125 174.859 174.700 0.056 0.000 0.989 239 T CA -0.100 62.035 62.100 0.057 0.000 1.139 239 T CB 0.269 69.167 68.868 0.050 0.000 0.920 239 T HN 0.198 nan 8.240 nan 0.000 0.537 240 R N 2.073 122.612 120.500 0.065 0.000 2.368 240 R HA 0.543 4.880 4.340 -0.004 0.000 0.302 240 R C -0.898 175.443 176.300 0.068 0.000 1.002 240 R CA -0.632 55.507 56.100 0.064 0.000 0.929 240 R CB 1.273 31.616 30.300 0.071 0.000 1.073 240 R HN 0.359 nan 8.270 nan 0.000 0.464 241 V N 3.743 123.701 119.914 0.073 0.000 2.448 241 V HA 0.305 4.422 4.120 -0.004 0.000 0.295 241 V C 0.314 176.478 176.094 0.117 0.000 1.025 241 V CA -0.936 61.420 62.300 0.093 0.000 0.859 241 V CB 1.488 33.372 31.823 0.102 0.000 0.988 241 V HN 0.675 nan 8.190 nan 0.000 0.431 242 R N 3.743 124.323 120.500 0.134 0.000 2.484 242 R HA 0.101 4.438 4.340 -0.004 0.000 0.293 242 R C 0.854 177.323 176.300 0.281 0.000 1.023 242 R CA 0.037 56.239 56.100 0.169 0.000 1.037 242 R CB 0.454 30.848 30.300 0.156 0.000 0.951 242 R HN 0.560 nan 8.270 nan 0.000 0.418 243 K N 1.294 121.804 120.400 0.184 0.000 2.323 243 K HA 0.056 4.373 4.320 -0.004 0.000 0.197 243 K C 0.246 176.821 176.600 -0.043 0.000 1.043 243 K CA 0.616 56.954 56.287 0.085 0.000 0.997 243 K CB 0.491 32.988 32.500 -0.005 0.000 0.807 243 K HN 0.677 nan 8.250 nan 0.000 0.497 244 S N -0.298 115.481 115.700 0.132 0.000 2.556 244 S HA 0.701 5.169 4.470 -0.004 0.000 0.271 244 S C -0.763 174.009 174.600 0.287 0.000 1.135 244 S CA -0.936 57.343 58.200 0.131 0.000 0.858 244 S CB 1.778 64.973 63.200 -0.008 0.000 1.114 244 S HN 0.012 nan 8.310 nan 0.000 0.468 245 I N 1.226 122.008 120.570 0.354 0.000 2.607 245 I HA 0.722 4.889 4.170 -0.004 0.000 0.290 245 I C 0.307 176.565 176.117 0.234 0.000 1.129 245 I CA -0.383 61.077 61.300 0.266 0.000 1.042 245 I CB 2.340 40.493 38.000 0.254 0.000 1.242 245 I HN 1.034 nan 8.210 nan 0.000 0.421 246 G N 3.730 112.620 108.800 0.150 0.000 2.866 246 G HA2 0.825 4.783 3.960 -0.004 0.000 0.289 246 G HA3 0.825 4.783 3.960 -0.004 0.000 0.289 246 G C -1.867 173.094 174.900 0.103 0.000 1.396 246 G CA -0.680 44.492 45.100 0.120 0.000 0.848 246 G HN 0.449 nan 8.290 nan 0.000 0.515 247 R N -0.453 120.099 120.500 0.088 0.000 2.522 247 R HA 0.585 4.922 4.340 -0.004 0.000 0.283 247 R C -1.773 174.563 176.300 0.059 0.000 1.074 247 R CA -0.594 55.555 56.100 0.082 0.000 0.925 247 R CB 1.401 31.770 30.300 0.116 0.000 1.205 247 R HN 0.436 nan 8.270 nan 0.000 0.436 248 I N 6.328 126.926 120.570 0.046 0.000 2.436 248 I HA 0.468 4.635 4.170 -0.004 0.000 0.289 248 I C -1.036 175.103 176.117 0.036 0.000 1.010 248 I CA -0.790 60.529 61.300 0.031 0.000 1.098 248 I CB 1.906 39.914 38.000 0.014 0.000 1.266 248 I HN 0.554 nan 8.210 nan 0.000 0.434 249 V N 3.821 123.759 119.914 0.039 0.000 2.680 249 V HA 0.666 4.783 4.120 -0.004 0.000 0.309 249 V C -0.007 176.081 176.094 -0.009 0.000 1.052 249 V CA -0.492 61.839 62.300 0.051 0.000 0.908 249 V CB 1.519 33.419 31.823 0.130 0.000 1.001 249 V HN 0.723 nan 8.190 nan 0.000 0.431 250 T N 5.869 120.412 114.554 -0.018 0.000 2.817 250 T HA 0.550 4.898 4.350 -0.004 0.000 0.293 250 T C 0.039 174.628 174.700 -0.184 0.000 0.964 250 T CA -0.138 61.911 62.100 -0.084 0.000 1.085 250 T CB 0.817 69.658 68.868 -0.045 0.000 0.921 250 T HN 0.714 nan 8.240 nan 0.000 0.502 251 M N 2.515 121.884 119.600 -0.385 0.000 2.288 251 M HA 0.296 4.774 4.480 -0.004 0.000 0.334 251 M C 1.684 177.809 176.300 -0.293 0.000 1.150 251 M CA -0.730 54.103 55.300 -0.778 0.000 1.118 251 M CB 0.846 32.891 32.600 -0.925 0.000 1.501 251 M HN 0.440 nan 8.290 nan 0.000 0.462 252 K N 1.875 122.202 120.400 -0.122 0.000 2.103 252 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 252 K C 0.090 176.688 176.600 -0.002 0.000 1.048 252 K CA 1.573 57.882 56.287 0.038 0.000 0.930 252 K CB 0.230 32.818 32.500 0.147 0.000 0.716 252 K HN 0.711 nan 8.250 nan 0.000 0.444 253 R N -0.682 119.792 120.500 -0.043 0.000 2.668 253 R HA 0.355 4.692 4.340 -0.004 0.000 0.272 253 R C -1.349 174.913 176.300 -0.063 0.000 1.019 253 R CA -0.901 55.183 56.100 -0.027 0.000 0.894 253 R CB 0.391 30.694 30.300 0.006 0.000 1.228 253 R HN -0.214 nan 8.270 nan 0.000 0.460 254 N N 0.885 119.558 118.700 -0.045 0.000 2.454 254 N HA 0.145 4.882 4.740 -0.004 0.000 0.260 254 N C -0.856 174.630 175.510 -0.041 0.000 1.218 254 N CA 0.346 53.365 53.050 -0.051 0.000 0.904 254 N CB 1.232 39.702 38.487 -0.030 0.000 1.065 254 N HN 0.621 nan 8.380 nan 0.000 0.462 255 S N 0.954 116.624 115.700 -0.051 0.000 2.638 255 S HA 0.662 5.129 4.470 -0.004 0.000 0.274 255 S C -0.528 174.054 174.600 -0.029 0.000 1.157 255 S CA -0.904 57.278 58.200 -0.031 0.000 0.826 255 S CB 0.972 64.159 63.200 -0.022 0.000 1.139 255 S HN 0.742 nan 8.310 nan 0.000 0.474 256 R N 1.406 121.896 120.500 -0.017 0.000 2.544 256 R HA 0.324 4.661 4.340 -0.004 0.000 0.426 256 R C -0.435 175.860 176.300 -0.009 0.000 0.943 256 R CA -0.541 55.550 56.100 -0.016 0.000 1.162 256 R CB -0.454 29.838 30.300 -0.013 0.000 1.588 256 R HN 0.413 nan 8.270 nan 0.000 0.563 257 N N 2.041 120.738 118.700 -0.005 0.000 2.462 257 N HA 0.039 4.777 4.740 -0.004 0.000 0.242 257 N C 0.779 176.288 175.510 -0.002 0.000 1.010 257 N CA -0.174 52.877 53.050 0.001 0.000 0.939 257 N CB 1.351 39.843 38.487 0.008 0.000 1.127 257 N HN 0.174 nan 8.380 nan 0.000 0.509 258 L N 4.358 125.576 121.223 -0.008 0.000 2.034 258 L HA -0.219 4.119 4.340 -0.004 0.000 0.217 258 L C 1.980 178.830 176.870 -0.033 0.000 1.077 258 L CA 1.958 56.785 54.840 -0.022 0.000 0.769 258 L CB -0.310 41.742 42.059 -0.012 0.000 0.890 258 L HN 0.586 nan 8.230 nan 0.000 0.435 259 E N -0.526 119.667 120.200 -0.012 0.000 2.268 259 E HA -0.170 4.178 4.350 -0.004 0.000 0.195 259 E C 2.072 178.669 176.600 -0.005 0.000 0.995 259 E CA 1.052 57.446 56.400 -0.011 0.000 0.836 259 E CB -0.005 29.702 29.700 0.011 0.000 0.763 259 E HN 0.620 nan 8.360 nan 0.000 0.491 260 E N -0.581 119.631 120.200 0.021 0.000 2.112 260 E HA -0.055 4.292 4.350 -0.004 0.000 0.190 260 E C 1.957 178.644 176.600 0.145 0.000 0.979 260 E CA 0.759 57.203 56.400 0.072 0.000 0.814 260 E CB 0.038 29.781 29.700 0.073 0.000 0.762 260 E HN 0.347 nan 8.360 nan 0.000 0.460 261 I N 1.023 121.639 120.570 0.078 0.000 2.286 261 I HA -0.215 3.952 4.170 -0.004 0.000 0.245 261 I C 2.333 178.451 176.117 0.002 0.000 1.104 261 I CA 0.781 62.139 61.300 0.095 0.000 1.397 261 I CB -0.222 37.771 38.000 -0.012 0.000 1.072 261 I HN -0.027 nan 8.210 nan 0.000 0.417 262 K N 0.842 121.126 120.400 -0.193 0.000 2.071 262 K HA -0.238 4.080 4.320 -0.004 0.000 0.217 262 K C -0.321 175.894 176.600 -0.642 0.000 1.054 262 K CA 2.408 58.348 56.287 -0.578 0.000 0.937 262 K CB -1.302 30.873 32.500 -0.542 0.000 0.719 262 K HN 0.224 nan 8.250 nan 0.000 0.454 263 P HA -0.189 nan 4.420 nan 0.000 0.214 263 P C 0.915 178.090 177.300 -0.208 0.000 1.163 263 P CA 1.518 64.481 63.100 -0.229 0.000 0.889 263 P CB -0.090 31.420 31.700 -0.317 0.000 0.790 264 Y N -1.126 119.124 120.300 -0.084 0.000 2.097 264 Y HA -0.180 4.367 4.550 -0.006 0.000 0.282 264 Y C 2.357 178.226 175.900 -0.052 0.000 1.152 264 Y CA 0.939 59.012 58.100 -0.045 0.000 1.136 264 Y CB -1.538 36.893 38.460 -0.048 0.000 0.975 264 Y HN -0.123 nan 8.280 nan 0.000 0.498 265 L N -0.835 120.400 121.223 0.020 0.000 1.989 265 L HA -0.225 4.112 4.340 -0.004 0.000 0.211 265 L C 2.047 178.939 176.870 0.035 0.000 1.071 265 L CA 1.753 56.573 54.840 -0.034 0.000 0.749 265 L CB -1.053 40.906 42.059 -0.167 0.000 0.890 265 L HN 0.079 nan 8.230 nan 0.000 0.431 266 F N 0.244 120.112 119.950 -0.137 0.000 2.126 266 F HA -0.173 4.352 4.527 -0.004 0.000 0.299 266 F C 2.743 178.472 175.800 -0.119 0.000 1.096 266 F CA 1.374 59.178 58.000 -0.326 0.000 1.255 266 F CB -1.124 37.720 39.000 -0.261 0.000 0.997 266 F HN 0.130 nan 8.300 nan 0.000 0.479 267 R N -0.154 120.452 120.500 0.176 0.000 2.096 267 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 267 R C 2.418 178.814 176.300 0.161 0.000 1.127 267 R CA 1.168 57.360 56.100 0.152 0.000 0.968 267 R CB -0.670 29.688 30.300 0.096 0.000 0.861 267 R HN 0.249 nan 8.270 nan 0.000 0.440 268 A N 1.117 124.026 122.820 0.148 0.000 1.908 268 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 268 A C 2.103 179.819 177.584 0.221 0.000 1.181 268 A CA 1.294 53.423 52.037 0.154 0.000 0.627 268 A CB -0.455 18.616 19.000 0.118 0.000 0.818 268 A HN 0.195 nan 8.150 nan 0.000 0.445 269 I N -1.012 119.705 120.570 0.245 0.000 2.202 269 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 269 I C 2.534 178.938 176.117 0.478 0.000 1.091 269 I CA 1.667 63.215 61.300 0.413 0.000 1.368 269 I CB -0.337 37.841 38.000 0.297 0.000 1.058 269 I HN 0.340 nan 8.210 nan 0.000 0.410 270 E N 1.443 121.860 120.200 0.361 0.000 2.118 270 E HA -0.244 4.103 4.350 -0.004 0.000 0.195 270 E C 1.932 178.719 176.600 0.312 0.000 0.992 270 E CA 1.632 58.240 56.400 0.346 0.000 0.804 270 E CB -0.025 29.845 29.700 0.284 0.000 0.741 270 E HN 0.488 nan 8.360 nan 0.000 0.458 271 E N -0.783 119.573 120.200 0.260 0.000 2.230 271 E HA -0.005 4.343 4.350 -0.004 0.000 0.192 271 E C 2.096 178.822 176.600 0.209 0.000 0.987 271 E CA 0.738 57.264 56.400 0.209 0.000 0.841 271 E CB 0.122 29.901 29.700 0.132 0.000 0.783 271 E HN 0.104 nan 8.360 nan 0.000 0.481 272 S N 0.652 116.500 115.700 0.246 0.000 2.368 272 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 272 S C 1.682 176.325 174.600 0.072 0.000 1.029 272 S CA 0.904 59.230 58.200 0.210 0.000 0.988 272 S CB -0.300 63.139 63.200 0.399 0.000 0.838 272 S HN 0.297 nan 8.310 nan 0.000 0.462 273 Y N 0.140 120.494 120.300 0.091 0.000 2.333 273 Y HA -0.141 4.406 4.550 -0.005 0.000 0.290 273 Y C 2.076 178.021 175.900 0.076 0.000 1.144 273 Y CA 1.290 59.380 58.100 -0.016 0.000 1.228 273 Y CB -0.380 38.060 38.460 -0.034 0.000 0.985 273 Y HN 0.400 nan 8.280 nan 0.000 0.542 274 Y N 1.445 121.814 120.300 0.115 0.000 2.220 274 Y HA -0.213 4.336 4.550 -0.003 0.000 0.291 274 Y C 2.194 178.104 175.900 0.015 0.000 1.129 274 Y CA 1.147 59.282 58.100 0.060 0.000 1.161 274 Y CB 0.024 38.521 38.460 0.062 0.000 0.997 274 Y HN 0.112 nan 8.280 nan 0.000 0.522 275 K N 0.156 120.680 120.400 0.207 0.000 2.365 275 K HA -0.093 4.224 4.320 -0.004 0.000 0.199 275 K C 1.677 178.295 176.600 0.030 0.000 1.045 275 K CA 1.066 57.403 56.287 0.083 0.000 0.962 275 K CB -0.343 32.172 32.500 0.024 0.000 0.759 275 K HN 0.382 nan 8.250 nan 0.000 0.469 276 L N 1.691 122.902 121.223 -0.021 0.000 2.131 276 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 276 L C 0.085 176.875 176.870 -0.134 0.000 1.092 276 L CA 0.871 55.613 54.840 -0.165 0.000 0.759 276 L CB -0.855 41.034 42.059 -0.284 0.000 0.903 276 L HN 0.370 nan 8.230 nan 0.000 0.435 277 D N 0.774 121.168 120.400 -0.011 0.000 3.091 277 D HA -0.248 4.389 4.640 -0.004 0.000 0.215 277 D C 0.691 176.956 176.300 -0.058 0.000 1.214 277 D CA 0.646 54.648 54.000 0.004 0.000 0.870 277 D CB -0.199 40.624 40.800 0.039 0.000 0.874 277 D HN 0.249 nan 8.370 nan 0.000 0.393 278 K N -0.895 119.471 120.400 -0.056 0.000 3.471 278 K HA -0.246 4.071 4.320 -0.004 0.000 0.289 278 K C 0.584 177.133 176.600 -0.085 0.000 0.879 278 K CA 1.392 57.644 56.287 -0.059 0.000 1.257 278 K CB -1.282 31.188 32.500 -0.050 0.000 1.334 278 K HN 0.617 nan 8.250 nan 0.000 0.491 279 R N 1.259 121.655 120.500 -0.173 0.000 2.537 279 R HA 0.176 4.514 4.340 -0.004 0.000 0.280 279 R C 0.364 176.580 176.300 -0.141 0.000 1.058 279 R CA 0.061 56.004 56.100 -0.261 0.000 1.057 279 R CB 0.333 30.218 30.300 -0.692 0.000 0.973 279 R HN 0.012 nan 8.270 nan 0.000 0.438 280 I N 6.065 126.641 120.570 0.010 0.000 2.354 280 I HA 0.283 4.450 4.170 -0.004 0.000 0.286 280 I C -2.091 174.181 176.117 0.257 0.000 1.007 280 I CA -3.163 58.197 61.300 0.101 0.000 1.167 280 I CB 1.128 39.185 38.000 0.096 0.000 1.320 280 I HN 0.407 nan 8.210 nan 0.000 0.458 281 P HA 0.363 nan 4.420 nan 0.000 0.286 281 P C -0.242 177.182 177.300 0.206 0.000 1.261 281 P CA -0.529 62.772 63.100 0.335 0.000 0.821 281 P CB 1.943 33.877 31.700 0.390 0.000 1.013 282 K N 0.541 121.038 120.400 0.163 0.000 2.355 282 K HA 0.390 4.707 4.320 -0.004 0.000 0.198 282 K C 0.546 177.273 176.600 0.212 0.000 1.039 282 K CA -0.018 56.358 56.287 0.148 0.000 1.075 282 K CB 0.875 33.439 32.500 0.107 0.000 0.870 282 K HN 0.506 nan 8.250 nan 0.000 0.540 283 A N 1.532 124.470 122.820 0.197 0.000 2.401 283 A HA 0.709 5.026 4.320 -0.004 0.000 0.310 283 A C -1.328 176.389 177.584 0.221 0.000 1.075 283 A CA -0.688 51.462 52.037 0.189 0.000 0.746 283 A CB 1.278 20.345 19.000 0.110 0.000 1.277 283 A HN 0.210 nan 8.150 nan 0.000 0.425 284 I N 0.783 121.410 120.570 0.096 0.000 2.769 284 I HA 0.666 4.833 4.170 -0.004 0.000 0.298 284 I C -1.641 174.321 176.117 -0.258 0.000 1.128 284 I CA -0.601 60.653 61.300 -0.077 0.000 1.031 284 I CB 2.048 40.062 38.000 0.023 0.000 1.235 284 I HN 0.867 nan 8.210 nan 0.000 0.423 285 H N 4.573 123.510 119.070 -0.221 0.000 2.759 285 H HA 0.508 5.061 4.556 -0.004 0.000 0.354 285 H C -1.138 174.097 175.328 -0.155 0.000 1.074 285 H CA -0.387 55.579 56.048 -0.136 0.000 1.226 285 H CB 2.365 32.060 29.762 -0.112 0.000 1.648 285 H HN 0.231 nan 8.280 nan 0.000 0.529 286 V N 4.238 124.152 119.914 0.001 0.000 2.394 286 V HA 0.283 4.400 4.120 -0.004 0.000 0.282 286 V C -0.363 175.736 176.094 0.008 0.000 1.031 286 V CA -0.614 61.677 62.300 -0.015 0.000 0.881 286 V CB 1.429 33.245 31.823 -0.011 0.000 0.982 286 V HN 0.497 nan 8.190 nan 0.000 0.451 287 V N 4.595 124.506 119.914 -0.006 0.000 2.384 287 V HA 0.752 4.869 4.120 -0.004 0.000 0.287 287 V C 0.315 176.401 176.094 -0.014 0.000 1.020 287 V CA -0.502 61.794 62.300 -0.006 0.000 0.850 287 V CB 1.570 33.385 31.823 -0.014 0.000 0.987 287 V HN 0.947 nan 8.190 nan 0.000 0.436 288 A N 4.899 127.710 122.820 -0.014 0.000 2.304 288 A HA 0.767 5.085 4.320 -0.004 0.000 0.314 288 A C -0.624 176.946 177.584 -0.022 0.000 1.187 288 A CA -0.508 51.516 52.037 -0.022 0.000 0.810 288 A CB 1.279 20.267 19.000 -0.021 0.000 1.183 288 A HN 0.647 nan 8.150 nan 0.000 0.487 289 V N 3.998 123.895 119.914 -0.028 0.000 2.353 289 V HA 0.305 4.422 4.120 -0.004 0.000 0.264 289 V C 1.115 177.193 176.094 -0.027 0.000 1.049 289 V CA 0.086 62.371 62.300 -0.025 0.000 0.896 289 V CB 0.497 32.305 31.823 -0.025 0.000 1.025 289 V HN 1.063 nan 8.190 nan 0.000 0.475 290 T N 1.399 115.940 114.554 -0.021 0.000 2.726 290 T HA 0.134 4.482 4.350 -0.004 0.000 0.294 290 T C 1.299 175.989 174.700 -0.017 0.000 1.013 290 T CA 0.191 62.279 62.100 -0.020 0.000 0.996 290 T CB 0.695 69.553 68.868 -0.015 0.000 1.016 290 T HN 0.812 nan 8.240 nan 0.000 0.529 291 E N 0.653 120.844 120.200 -0.015 0.000 2.110 291 E HA -0.203 4.144 4.350 -0.004 0.000 0.193 291 E C 1.042 177.640 176.600 -0.002 0.000 0.988 291 E CA 1.417 57.812 56.400 -0.009 0.000 0.804 291 E CB -0.418 29.277 29.700 -0.010 0.000 0.745 291 E HN 0.835 nan 8.360 nan 0.000 0.458 292 D N 1.613 122.011 120.400 -0.004 0.000 2.325 292 D HA -0.034 4.603 4.640 -0.004 0.000 0.234 292 D C 0.825 177.124 176.300 -0.001 0.000 1.122 292 D CA -0.104 53.895 54.000 -0.002 0.000 0.850 292 D CB -0.246 40.551 40.800 -0.004 0.000 0.921 292 D HN 0.351 nan 8.370 nan 0.000 0.513 293 L N -0.780 120.442 121.223 -0.001 0.000 4.179 293 L HA -0.243 4.095 4.340 -0.004 0.000 0.418 293 L C 0.233 177.100 176.870 -0.006 0.000 1.168 293 L CA 0.564 55.403 54.840 -0.002 0.000 0.972 293 L CB -1.491 40.571 42.059 0.005 0.000 2.005 293 L HN 0.181 nan 8.230 nan 0.000 0.935 294 D N 0.379 120.774 120.400 -0.008 0.000 2.383 294 D HA 0.500 5.137 4.640 -0.004 0.000 0.248 294 D C 0.062 176.355 176.300 -0.012 0.000 1.170 294 D CA -0.192 53.802 54.000 -0.010 0.000 0.977 294 D CB 0.881 41.675 40.800 -0.010 0.000 1.120 294 D HN 0.031 nan 8.370 nan 0.000 0.481 295 I N 1.654 122.216 120.570 -0.013 0.000 2.433 295 I HA 0.313 4.480 4.170 -0.004 0.000 0.292 295 I C -0.468 175.642 176.117 -0.012 0.000 1.001 295 I CA -0.842 60.449 61.300 -0.015 0.000 1.119 295 I CB 1.353 39.342 38.000 -0.018 0.000 1.289 295 I HN 0.107 nan 8.210 nan 0.000 0.438 296 V N 4.734 124.641 119.914 -0.010 0.000 2.588 296 V HA 0.663 4.780 4.120 -0.004 0.000 0.304 296 V C -0.130 175.964 176.094 0.001 0.000 1.042 296 V CA -0.459 61.837 62.300 -0.005 0.000 0.877 296 V CB 2.129 33.949 31.823 -0.006 0.000 0.996 296 V HN 0.941 nan 8.190 nan 0.000 0.425 297 S N 5.061 120.769 115.700 0.013 0.000 2.564 297 S HA 0.865 5.333 4.470 -0.004 0.000 0.274 297 S C -1.253 173.382 174.600 0.058 0.000 1.124 297 S CA -1.077 57.144 58.200 0.036 0.000 0.869 297 S CB 2.833 66.059 63.200 0.043 0.000 1.105 297 S HN 0.548 nan 8.310 nan 0.000 0.472 298 R N 0.667 121.202 120.500 0.058 0.000 2.621 298 R HA 0.800 5.137 4.340 -0.004 0.000 0.284 298 R C -0.101 176.166 176.300 -0.055 0.000 0.998 298 R CA -0.406 55.706 56.100 0.019 0.000 0.895 298 R CB 1.761 32.057 30.300 -0.007 0.000 1.195 298 R HN 1.061 nan 8.270 nan 0.000 0.450 299 G N 0.670 109.349 108.800 -0.201 0.000 2.725 299 G HA2 0.715 4.673 3.960 -0.004 0.000 0.288 299 G HA3 0.715 4.673 3.960 -0.004 0.000 0.288 299 G C -1.417 173.257 174.900 -0.375 0.000 1.399 299 G CA -0.555 44.185 45.100 -0.599 0.000 0.859 299 G HN 0.361 nan 8.290 nan 0.000 0.479 300 R N -0.568 119.732 120.500 -0.334 0.000 2.626 300 R HA 0.582 4.920 4.340 -0.004 0.000 0.274 300 R C -1.412 174.796 176.300 -0.153 0.000 1.031 300 R CA -0.469 55.495 56.100 -0.228 0.000 0.898 300 R CB 2.035 32.200 30.300 -0.225 0.000 1.222 300 R HN 0.547 nan 8.270 nan 0.000 0.455 301 T N 3.721 118.162 114.554 -0.187 0.000 2.824 301 T HA 0.523 4.871 4.350 -0.004 0.000 0.280 301 T C -0.974 173.602 174.700 -0.207 0.000 0.995 301 T CA -0.161 61.898 62.100 -0.068 0.000 1.009 301 T CB 0.507 69.346 68.868 -0.049 0.000 0.955 301 T HN 0.244 nan 8.240 nan 0.000 0.452 302 F N 3.365 123.241 119.950 -0.123 0.000 2.507 302 F HA 0.415 4.939 4.527 -0.004 0.000 0.327 302 F C -1.328 174.338 175.800 -0.225 0.000 1.068 302 F CA -2.390 55.462 58.000 -0.247 0.000 0.965 302 F CB 1.566 40.280 39.000 -0.477 0.000 1.192 302 F HN 0.344 nan 8.300 nan 0.000 0.476 303 P HA 0.002 nan 4.420 nan 0.000 0.249 303 P C -0.872 176.499 177.300 0.117 0.000 1.241 303 P CA 0.892 64.020 63.100 0.046 0.000 0.781 303 P CB -0.296 31.456 31.700 0.087 0.000 1.088 304 H N -3.740 115.443 119.070 0.187 0.000 2.942 304 H HA 0.663 5.217 4.556 -0.004 0.000 0.316 304 H C 0.033 175.433 175.328 0.121 0.000 1.323 304 H CA -1.028 55.098 56.048 0.130 0.000 1.144 304 H CB 0.054 29.879 29.762 0.104 0.000 1.866 304 H HN -0.128 nan 8.280 nan 0.000 0.545 305 G N 0.044 109.020 108.800 0.292 0.000 2.491 305 G HA2 0.412 4.369 3.960 -0.004 0.000 0.242 305 G HA3 0.412 4.369 3.960 -0.004 0.000 0.242 305 G C -0.408 174.612 174.900 0.199 0.000 1.266 305 G CA -0.692 44.526 45.100 0.196 0.000 0.844 305 G HN 0.603 nan 8.290 nan 0.000 0.571 306 I N 1.764 122.382 120.570 0.080 0.000 2.315 306 I HA 0.176 4.344 4.170 -0.004 0.000 0.291 306 I C 0.916 177.091 176.117 0.097 0.000 1.006 306 I CA -0.462 60.832 61.300 -0.010 0.000 1.265 306 I CB 1.364 39.362 38.000 -0.004 0.000 1.387 306 I HN 0.543 nan 8.210 nan 0.000 0.475 307 S N 5.233 120.936 115.700 0.004 0.000 2.617 307 S HA 0.203 4.671 4.470 -0.004 0.000 0.269 307 S C 1.045 175.517 174.600 -0.213 0.000 1.292 307 S CA -0.669 57.477 58.200 -0.090 0.000 1.010 307 S CB 1.722 64.853 63.200 -0.117 0.000 0.944 307 S HN 0.747 nan 8.310 nan 0.000 0.536 308 K N 0.648 120.681 120.400 -0.611 0.000 2.074 308 K HA -0.199 4.119 4.320 -0.004 0.000 0.209 308 K C 1.605 178.056 176.600 -0.247 0.000 1.048 308 K CA 1.986 57.795 56.287 -0.798 0.000 0.926 308 K CB -0.293 31.703 32.500 -0.840 0.000 0.713 308 K HN 0.724 nan 8.250 nan 0.000 0.444 309 E N -0.262 119.770 120.200 -0.280 0.000 2.051 309 E HA -0.123 4.225 4.350 -0.004 0.000 0.192 309 E C 1.970 178.551 176.600 -0.031 0.000 0.991 309 E CA 1.823 58.094 56.400 -0.216 0.000 0.799 309 E CB -0.491 29.084 29.700 -0.209 0.000 0.748 309 E HN 0.260 nan 8.360 nan 0.000 0.449 310 T N 0.545 115.083 114.554 -0.028 0.000 2.788 310 T HA -0.124 4.224 4.350 -0.004 0.000 0.268 310 T C 1.894 176.657 174.700 0.106 0.000 1.044 310 T CA 1.211 63.318 62.100 0.010 0.000 1.139 310 T CB -0.339 68.471 68.868 -0.096 0.000 0.867 310 T HN 0.292 nan 8.240 nan 0.000 0.454 311 A N 0.340 123.279 122.820 0.198 0.000 1.877 311 A HA -0.083 4.235 4.320 -0.004 0.000 0.216 311 A C 2.010 179.822 177.584 0.380 0.000 1.186 311 A CA 1.326 53.606 52.037 0.404 0.000 0.620 311 A CB -1.082 18.345 19.000 0.712 0.000 0.822 311 A HN 0.595 nan 8.150 nan 0.000 0.443 312 Y N 1.144 121.508 120.300 0.107 0.000 2.097 312 Y HA -0.287 4.260 4.550 -0.004 0.000 0.282 312 Y C 3.267 179.256 175.900 0.148 0.000 1.152 312 Y CA 1.951 60.082 58.100 0.051 0.000 1.136 312 Y CB -0.112 38.204 38.460 -0.240 0.000 0.975 312 Y HN 0.534 nan 8.280 nan 0.000 0.498 313 S N -0.533 115.324 115.700 0.262 0.000 2.371 313 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 313 S C 1.808 176.535 174.600 0.212 0.000 1.029 313 S CA 1.267 59.596 58.200 0.214 0.000 0.978 313 S CB -0.349 62.942 63.200 0.153 0.000 0.833 313 S HN 0.396 nan 8.310 nan 0.000 0.466 314 E N 2.586 122.923 120.200 0.227 0.000 2.106 314 E HA -0.108 4.239 4.350 -0.004 0.000 0.192 314 E C 2.153 178.864 176.600 0.185 0.000 0.984 314 E CA 1.570 58.112 56.400 0.237 0.000 0.806 314 E CB -0.600 29.305 29.700 0.341 0.000 0.750 314 E HN 0.719 nan 8.360 nan 0.000 0.458 315 S N -0.675 115.140 115.700 0.192 0.000 2.368 315 S HA -0.155 4.312 4.470 -0.004 0.000 0.225 315 S C 2.145 176.814 174.600 0.114 0.000 1.030 315 S CA 1.336 59.618 58.200 0.137 0.000 0.999 315 S CB -0.814 62.479 63.200 0.155 0.000 0.844 315 S HN 0.127 nan 8.310 nan 0.000 0.459 316 V N 2.459 122.471 119.914 0.164 0.000 2.343 316 V HA -0.175 3.943 4.120 -0.004 0.000 0.247 316 V C 2.709 178.854 176.094 0.085 0.000 1.051 316 V CA 2.150 64.522 62.300 0.121 0.000 1.036 316 V CB -0.757 31.176 31.823 0.184 0.000 0.654 316 V HN 0.516 nan 8.190 nan 0.000 0.451 317 K N -0.160 120.299 120.400 0.099 0.000 2.057 317 K HA -0.101 4.217 4.320 -0.004 0.000 0.207 317 K C 2.095 178.723 176.600 0.046 0.000 1.049 317 K CA 1.327 57.657 56.287 0.071 0.000 0.931 317 K CB -0.306 32.243 32.500 0.082 0.000 0.714 317 K HN 0.353 nan 8.250 nan 0.000 0.440 318 L N 0.636 121.887 121.223 0.047 0.000 2.093 318 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 318 L C 2.360 179.237 176.870 0.012 0.000 1.085 318 L CA 0.435 55.286 54.840 0.019 0.000 0.755 318 L CB -0.352 41.712 42.059 0.009 0.000 0.904 318 L HN 0.173 nan 8.230 nan 0.000 0.435 319 L N -0.483 120.750 121.223 0.015 0.000 2.201 319 L HA -0.180 4.158 4.340 -0.004 0.000 0.212 319 L C 2.426 179.297 176.870 0.001 0.000 1.105 319 L CA 1.639 56.479 54.840 0.001 0.000 0.775 319 L CB -0.507 41.544 42.059 -0.012 0.000 0.913 319 L HN 0.244 nan 8.230 nan 0.000 0.440 320 Q N -0.636 119.171 119.800 0.011 0.000 2.172 320 Q HA -0.216 4.122 4.340 -0.004 0.000 0.200 320 Q C 2.128 178.132 176.000 0.007 0.000 0.964 320 Q CA 1.370 57.179 55.803 0.011 0.000 0.855 320 Q CB -0.076 28.675 28.738 0.021 0.000 0.918 320 Q HN 0.510 nan 8.270 nan 0.000 0.444 321 K N 0.811 121.215 120.400 0.007 0.000 2.148 321 K HA -0.097 4.220 4.320 -0.004 0.000 0.204 321 K C 1.848 178.447 176.600 -0.001 0.000 1.050 321 K CA 0.678 56.966 56.287 0.002 0.000 0.942 321 K CB 0.104 32.604 32.500 -0.001 0.000 0.724 321 K HN 0.140 nan 8.250 nan 0.000 0.446 322 I N 0.787 121.356 120.570 -0.001 0.000 2.162 322 I HA -0.273 3.895 4.170 -0.004 0.000 0.238 322 I C 2.142 178.256 176.117 -0.005 0.000 1.076 322 I CA 0.965 62.262 61.300 -0.004 0.000 1.353 322 I CB -0.201 37.795 38.000 -0.006 0.000 1.063 322 I HN 0.137 nan 8.210 nan 0.000 0.408 323 L N 0.540 121.759 121.223 -0.006 0.000 2.127 323 L HA -0.255 4.083 4.340 -0.004 0.000 0.211 323 L C 2.570 179.438 176.870 -0.003 0.000 1.089 323 L CA 1.421 56.257 54.840 -0.006 0.000 0.757 323 L CB -0.475 41.580 42.059 -0.006 0.000 0.899 323 L HN 0.369 nan 8.230 nan 0.000 0.434 324 E N 0.322 120.521 120.200 -0.001 0.000 2.072 324 E HA -0.205 4.143 4.350 -0.004 0.000 0.190 324 E C 1.720 178.319 176.600 -0.002 0.000 0.982 324 E CA 1.083 57.483 56.400 -0.000 0.000 0.803 324 E CB 0.163 29.863 29.700 0.002 0.000 0.755 324 E HN 0.522 nan 8.360 nan 0.000 0.453 325 E N 0.021 120.219 120.200 -0.003 0.000 2.478 325 E HA 0.024 4.371 4.350 -0.004 0.000 0.194 325 E C -0.211 176.386 176.600 -0.004 0.000 1.045 325 E CA 0.049 56.447 56.400 -0.003 0.000 0.868 325 E CB 0.482 30.180 29.700 -0.003 0.000 0.885 325 E HN 0.103 nan 8.360 nan 0.000 0.505 326 D N 0.504 120.901 120.400 -0.005 0.000 2.863 326 D HA 0.012 4.649 4.640 -0.004 0.000 0.245 326 D C 0.147 176.443 176.300 -0.007 0.000 1.211 326 D CA -0.066 53.930 54.000 -0.006 0.000 0.888 326 D CB 1.389 42.185 40.800 -0.007 0.000 1.483 326 D HN 0.071 nan 8.370 nan 0.000 0.533 327 E N 2.458 122.654 120.200 -0.006 0.000 2.478 327 E HA 0.080 4.428 4.350 -0.004 0.000 0.194 327 E C 0.291 176.886 176.600 -0.008 0.000 1.045 327 E CA -0.124 56.272 56.400 -0.007 0.000 0.868 327 E CB 0.643 30.340 29.700 -0.005 0.000 0.885 327 E HN 0.211 nan 8.360 nan 0.000 0.505 328 R N 1.593 122.088 120.500 -0.009 0.000 2.707 328 R HA 0.219 4.557 4.340 -0.004 0.000 0.270 328 R C 0.058 176.349 176.300 -0.014 0.000 1.083 328 R CA -0.122 55.972 56.100 -0.011 0.000 1.182 328 R CB 0.603 30.896 30.300 -0.011 0.000 1.084 328 R HN -0.037 nan 8.270 nan 0.000 0.528 329 K N 1.241 121.631 120.400 -0.015 0.000 2.218 329 K HA 0.227 4.545 4.320 -0.004 0.000 0.276 329 K C -0.139 176.445 176.600 -0.027 0.000 1.022 329 K CA -0.195 56.080 56.287 -0.020 0.000 0.946 329 K CB 0.796 33.285 32.500 -0.019 0.000 1.000 329 K HN 0.352 nan 8.250 nan 0.000 0.468 330 I N 3.376 123.924 120.570 -0.036 0.000 2.352 330 I HA 0.095 4.262 4.170 -0.004 0.000 0.290 330 I C 1.575 177.650 176.117 -0.069 0.000 1.036 330 I CA 0.004 61.275 61.300 -0.049 0.000 1.336 330 I CB 1.061 39.029 38.000 -0.053 0.000 1.407 330 I HN 0.665 nan 8.210 nan 0.000 0.497 331 R N 5.785 126.246 120.500 -0.064 0.000 2.064 331 R HA 0.217 4.554 4.340 -0.004 0.000 0.221 331 R C 0.292 176.523 176.300 -0.116 0.000 1.136 331 R CA 0.595 56.650 56.100 -0.075 0.000 0.980 331 R CB 0.468 30.744 30.300 -0.040 0.000 0.876 331 R HN 0.551 nan 8.270 nan 0.000 0.437 332 R N 0.046 120.492 120.500 -0.090 0.000 2.740 332 R HA 0.407 4.745 4.340 -0.004 0.000 0.282 332 R C -1.371 174.884 176.300 -0.075 0.000 0.969 332 R CA -0.863 55.180 56.100 -0.095 0.000 0.918 332 R CB 2.187 32.453 30.300 -0.057 0.000 1.175 332 R HN 0.031 nan 8.270 nan 0.000 0.464 333 I N 0.641 121.170 120.570 -0.069 0.000 2.498 333 I HA 0.645 4.812 4.170 -0.004 0.000 0.290 333 I C -0.628 175.486 176.117 -0.005 0.000 1.032 333 I CA -0.109 61.169 61.300 -0.037 0.000 1.073 333 I CB 2.144 40.121 38.000 -0.039 0.000 1.251 333 I HN 0.752 nan 8.210 nan 0.000 0.426 334 G N 5.054 113.851 108.800 -0.005 0.000 2.708 334 G HA2 0.684 4.641 3.960 -0.004 0.000 0.289 334 G HA3 0.684 4.641 3.960 -0.004 0.000 0.289 334 G C -2.092 172.801 174.900 -0.012 0.000 1.416 334 G CA -0.623 44.481 45.100 0.007 0.000 0.829 334 G HN 0.606 nan 8.290 nan 0.000 0.480 335 V N -0.571 119.331 119.914 -0.020 0.000 2.914 335 V HA 0.931 5.049 4.120 -0.004 0.000 0.314 335 V C -0.767 175.228 176.094 -0.164 0.000 1.084 335 V CA -1.059 61.170 62.300 -0.118 0.000 0.963 335 V CB 2.118 33.863 31.823 -0.130 0.000 1.025 335 V HN 0.945 nan 8.190 nan 0.000 0.432 336 R N 3.620 123.937 120.500 -0.305 0.000 2.621 336 R HA 0.631 4.969 4.340 -0.004 0.000 0.284 336 R C -2.212 173.861 176.300 -0.378 0.000 0.998 336 R CA -0.416 55.561 56.100 -0.205 0.000 0.895 336 R CB 1.781 32.032 30.300 -0.083 0.000 1.195 336 R HN 0.591 nan 8.270 nan 0.000 0.450 337 F N 1.877 121.888 119.950 0.102 0.000 2.495 337 F HA 0.585 5.109 4.527 -0.005 0.000 0.327 337 F C 0.225 176.040 175.800 0.024 0.000 1.103 337 F CA -0.167 57.896 58.000 0.106 0.000 0.949 337 F CB 2.392 41.453 39.000 0.103 0.000 1.142 337 F HN 0.688 nan 8.300 nan 0.000 0.457 338 S N 0.191 115.897 115.700 0.010 0.000 2.790 338 S HA 0.605 5.072 4.470 -0.004 0.000 0.292 338 S C -1.102 173.163 174.600 -0.558 0.000 1.197 338 S CA -1.367 56.512 58.200 -0.534 0.000 0.851 338 S CB 1.562 64.609 63.200 -0.256 0.000 1.217 338 S HN 0.594 nan 8.310 nan 0.000 0.526 339 K N 0.400 120.440 120.400 -0.600 0.000 3.619 339 K HA -0.133 4.185 4.320 -0.004 0.000 0.275 339 K C -1.213 175.280 176.600 -0.180 0.000 0.993 339 K CA 0.297 56.414 56.287 -0.284 0.000 0.787 339 K CB -1.970 30.476 32.500 -0.091 0.000 1.431 339 K HN 0.408 nan 8.250 nan 0.000 0.451 340 F N 0.894 120.884 119.950 0.067 0.000 2.459 340 F HA 0.254 4.778 4.527 -0.005 0.000 0.346 340 F C 1.782 177.612 175.800 0.049 0.000 1.128 340 F CA -0.851 57.182 58.000 0.054 0.000 1.268 340 F CB 0.252 39.277 39.000 0.042 0.000 1.161 340 F HN 0.033 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.720 120.570 0.250 0.000 2.984 341 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 341 I CA 0.000 61.391 61.300 0.152 0.000 1.566 341 I CB 0.000 38.073 38.000 0.121 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494