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 2w9c_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 KARYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 5.277 125.843 120.570 -0.007 0.000 2.436 2 I HA 0.545 4.719 4.170 0.006 0.000 0.289 2 I C -0.805 175.355 176.117 0.072 0.000 1.010 2 I CA -1.019 60.283 61.300 0.002 0.000 1.098 2 I CB 2.209 40.146 38.000 -0.106 0.000 1.266 2 I HN 0.436 nan 8.210 nan 0.000 0.434 3 V N 7.286 127.283 119.914 0.138 0.000 2.370 3 V HA 0.360 4.483 4.120 0.006 0.000 0.283 3 V C -0.133 176.079 176.094 0.196 0.000 1.023 3 V CA -0.593 61.813 62.300 0.177 0.000 0.857 3 V CB 1.871 33.827 31.823 0.221 0.000 0.985 3 V HN 0.527 nan 8.190 nan 0.000 0.443 4 L N 6.188 127.505 121.223 0.158 0.000 2.313 4 L HA 0.551 4.895 4.340 0.006 0.000 0.273 4 L C -0.668 176.273 176.870 0.119 0.000 1.028 4 L CA -0.470 54.438 54.840 0.112 0.000 0.871 4 L CB 0.537 42.608 42.059 0.021 0.000 1.242 4 L HN 0.659 nan 8.230 nan 0.000 0.434 5 F N 5.602 125.540 119.950 -0.021 0.000 2.371 5 F HA 0.612 5.143 4.527 0.006 0.000 0.329 5 F C -0.751 174.933 175.800 -0.193 0.000 1.107 5 F CA -0.323 57.590 58.000 -0.146 0.000 1.137 5 F CB 1.360 40.279 39.000 -0.136 0.000 1.214 5 F HN 0.054 nan 8.300 nan 0.000 0.536 6 V N 4.903 124.046 119.914 -1.285 0.000 2.623 6 V HA 0.253 4.377 4.120 0.006 0.000 0.304 6 V C -1.215 174.076 176.094 -1.338 0.000 1.054 6 V CA -0.984 60.682 62.300 -1.057 0.000 0.882 6 V CB 1.614 33.100 31.823 -0.561 0.000 1.002 6 V HN 0.750 nan 8.190 nan 0.000 0.424 7 D N 4.023 123.871 120.400 -0.921 0.000 2.381 7 D HA 0.362 5.005 4.640 0.006 0.000 0.235 7 D C -0.893 175.230 176.300 -0.294 0.000 1.068 7 D CA -0.402 53.233 54.000 -0.608 0.000 0.832 7 D CB 1.232 41.857 40.800 -0.290 0.000 1.101 7 D HN 0.182 nan 8.370 nan 0.000 0.515 8 F N 2.313 122.081 119.950 -0.304 0.000 2.495 8 F HA 0.139 4.669 4.527 0.006 0.000 0.365 8 F C 1.188 176.920 175.800 -0.114 0.000 1.090 8 F CA -0.477 57.372 58.000 -0.252 0.000 1.235 8 F CB 0.308 39.006 39.000 -0.503 0.000 1.119 8 F HN 0.160 nan 8.300 nan 0.000 0.562 9 D N 3.123 123.592 120.400 0.116 0.000 2.304 9 D HA 0.045 4.689 4.640 0.006 0.000 0.250 9 D C 0.399 176.688 176.300 -0.018 0.000 1.107 9 D CA -0.076 54.009 54.000 0.141 0.000 0.885 9 D CB 0.349 41.274 40.800 0.209 0.000 1.192 9 D HN 0.634 nan 8.370 nan 0.000 0.436 10 Y N 0.144 120.581 120.300 0.228 0.000 2.909 10 Y HA -0.372 4.181 4.550 0.006 0.000 0.221 10 Y C 0.885 176.857 175.900 0.119 0.000 1.093 10 Y CA -0.413 57.776 58.100 0.149 0.000 1.007 10 Y CB -2.274 36.319 38.460 0.221 0.000 1.142 10 Y HN 0.271 nan 8.280 nan 0.000 0.545 11 F N 1.375 121.212 119.950 -0.188 0.000 2.067 11 F HA -0.401 4.129 4.527 0.006 0.000 0.295 11 F C 2.300 178.013 175.800 -0.145 0.000 1.142 11 F CA 2.241 60.140 58.000 -0.169 0.000 1.230 11 F CB -1.095 37.907 39.000 0.004 0.000 0.941 11 F HN 0.331 nan 8.300 nan 0.000 0.518 12 Y N 0.388 120.354 120.300 -0.556 0.000 2.040 12 Y HA -0.281 4.272 4.550 0.006 0.000 0.275 12 Y C 2.740 178.246 175.900 -0.656 0.000 1.171 12 Y CA 1.012 58.453 58.100 -1.098 0.000 1.123 12 Y CB -2.029 35.910 38.460 -0.868 0.000 0.963 12 Y HN 0.223 nan 8.280 nan 0.000 0.493 13 A N -0.095 122.671 122.820 -0.091 0.000 1.873 13 A HA -0.340 3.983 4.320 0.006 0.000 0.218 13 A C 2.356 179.988 177.584 0.079 0.000 1.193 13 A CA 2.376 54.458 52.037 0.075 0.000 0.629 13 A CB -1.128 18.045 19.000 0.288 0.000 0.826 13 A HN 0.588 nan 8.150 nan 0.000 0.447 14 Q N -0.465 119.278 119.800 -0.095 0.000 2.020 14 Q HA -0.141 4.202 4.340 0.006 0.000 0.202 14 Q C 2.028 177.931 176.000 -0.162 0.000 0.982 14 Q CA 2.161 57.817 55.803 -0.245 0.000 0.838 14 Q CB -0.334 27.872 28.738 -0.886 0.000 0.899 14 Q HN 0.398 nan 8.270 nan 0.000 0.423 15 V N 1.781 121.523 119.914 -0.286 0.000 2.233 15 V HA -0.349 3.774 4.120 0.006 0.000 0.252 15 V C 2.309 178.385 176.094 -0.031 0.000 1.063 15 V CA 2.355 64.539 62.300 -0.193 0.000 1.032 15 V CB -0.779 30.914 31.823 -0.216 0.000 0.645 15 V HN 0.471 nan 8.190 nan 0.000 0.446 16 E N -0.251 119.970 120.200 0.035 0.000 2.171 16 E HA -0.263 4.091 4.350 0.006 0.000 0.197 16 E C 2.167 178.796 176.600 0.049 0.000 0.997 16 E CA 1.497 57.944 56.400 0.078 0.000 0.810 16 E CB -0.303 29.461 29.700 0.108 0.000 0.738 16 E HN 0.726 nan 8.360 nan 0.000 0.467 17 E N 0.129 120.358 120.200 0.049 0.000 2.208 17 E HA -0.085 4.269 4.350 0.006 0.000 0.193 17 E C 2.063 178.684 176.600 0.035 0.000 0.988 17 E CA 0.645 57.082 56.400 0.061 0.000 0.828 17 E CB 0.226 29.994 29.700 0.112 0.000 0.763 17 E HN 0.071 nan 8.360 nan 0.000 0.478 18 V N 0.707 120.628 119.914 0.011 0.000 2.788 18 V HA -0.123 4.001 4.120 0.006 0.000 0.251 18 V C 1.556 177.652 176.094 0.003 0.000 1.068 18 V CA 0.810 63.110 62.300 0.000 0.000 1.090 18 V CB -0.008 31.802 31.823 -0.023 0.000 0.710 18 V HN 0.174 nan 8.190 nan 0.000 0.467 19 L N 1.428 122.656 121.223 0.007 0.000 2.672 19 L HA 0.324 4.668 4.340 0.006 0.000 0.236 19 L C 0.425 177.304 176.870 0.014 0.000 1.186 19 L CA 0.556 55.400 54.840 0.007 0.000 0.977 19 L CB -1.011 41.052 42.059 0.006 0.000 1.203 19 L HN 0.645 nan 8.230 nan 0.000 0.448 20 N N -1.618 117.093 118.700 0.019 0.000 4.114 20 N HA -0.031 4.713 4.740 0.006 0.000 0.113 20 N C -2.361 173.165 175.510 0.028 0.000 1.134 20 N CA -0.147 52.916 53.050 0.022 0.000 2.032 20 N CB 0.310 38.813 38.487 0.026 0.000 1.597 20 N HN -0.247 nan 8.380 nan 0.000 0.771 21 P HA -0.202 nan 4.420 nan 0.000 0.223 21 P C 1.108 178.427 177.300 0.032 0.000 1.140 21 P CA 1.407 64.525 63.100 0.030 0.000 0.783 21 P CB -0.027 31.687 31.700 0.023 0.000 0.759 22 S N -0.800 114.917 115.700 0.028 0.000 2.462 22 S HA -0.135 4.339 4.470 0.006 0.000 0.243 22 S C 1.900 176.520 174.600 0.033 0.000 1.003 22 S CA 0.913 59.130 58.200 0.028 0.000 0.970 22 S CB -1.417 61.798 63.200 0.026 0.000 0.762 22 S HN 0.181 nan 8.310 nan 0.000 0.510 23 L N 0.301 121.548 121.223 0.039 0.000 2.168 23 L HA 0.194 4.537 4.340 0.006 0.000 0.203 23 L C 1.574 178.473 176.870 0.050 0.000 1.078 23 L CA 0.414 55.281 54.840 0.045 0.000 0.780 23 L CB -0.406 41.685 42.059 0.052 0.000 0.939 23 L HN 0.198 nan 8.230 nan 0.000 0.451 24 K N 1.324 121.758 120.400 0.057 0.000 2.161 24 K HA 0.019 4.342 4.320 0.006 0.000 0.260 24 K C 0.629 177.254 176.600 0.043 0.000 1.158 24 K CA 0.869 57.193 56.287 0.062 0.000 1.172 24 K CB -0.306 32.232 32.500 0.062 0.000 0.917 24 K HN 0.423 nan 8.250 nan 0.000 0.410 25 G N 3.300 112.123 108.800 0.037 0.000 3.110 25 G HA2 -0.143 3.821 3.960 0.006 0.000 0.205 25 G HA3 -0.143 3.821 3.960 0.006 0.000 0.205 25 G C -0.373 174.546 174.900 0.031 0.000 1.019 25 G CA -0.578 44.539 45.100 0.029 0.000 0.826 25 G HN 0.485 nan 8.290 nan 0.000 0.481 26 K N 0.818 121.238 120.400 0.032 0.000 2.168 26 K HA 0.576 4.900 4.320 0.006 0.000 0.239 26 K C -2.886 173.728 176.600 0.023 0.000 0.999 26 K CA -1.945 54.361 56.287 0.031 0.000 0.900 26 K CB 1.599 34.117 32.500 0.030 0.000 1.111 26 K HN -0.038 nan 8.250 nan 0.000 0.452 27 P HA 0.169 nan 4.420 nan 0.000 0.279 27 P C -1.173 176.100 177.300 -0.045 0.000 1.239 27 P CA -0.366 62.734 63.100 -0.001 0.000 0.789 27 P CB 0.804 32.509 31.700 0.009 0.000 0.933 28 V N 3.874 123.747 119.914 -0.067 0.000 2.612 28 V HA 0.301 4.424 4.120 0.006 0.000 0.301 28 V C -0.392 175.621 176.094 -0.136 0.000 1.059 28 V CA -0.698 61.550 62.300 -0.087 0.000 0.886 28 V CB 2.294 34.116 31.823 -0.002 0.000 1.007 28 V HN 0.359 nan 8.190 nan 0.000 0.426 29 V N 3.805 123.564 119.914 -0.259 0.000 2.350 29 V HA 0.727 4.851 4.120 0.006 0.000 0.285 29 V C -0.357 175.648 176.094 -0.149 0.000 1.014 29 V CA -0.716 61.424 62.300 -0.266 0.000 0.831 29 V CB 1.338 32.852 31.823 -0.515 0.000 1.000 29 V HN 0.457 nan 8.190 nan 0.000 0.433 30 V N 4.493 124.375 119.914 -0.054 0.000 2.465 30 V HA 0.708 4.832 4.120 0.006 0.000 0.279 30 V C 0.408 176.487 176.094 -0.024 0.000 1.045 30 V CA -0.135 62.175 62.300 0.015 0.000 0.938 30 V CB 0.764 32.627 31.823 0.067 0.000 0.986 30 V HN 1.257 nan 8.190 nan 0.000 0.467 31 C N 2.478 121.730 119.300 -0.080 0.000 3.171 31 C HA 0.680 5.144 4.460 0.006 0.000 0.336 31 C C -0.406 174.349 174.990 -0.391 0.000 1.198 31 C CA -1.069 57.803 59.018 -0.244 0.000 1.319 31 C CB 0.738 28.261 27.740 -0.361 0.000 1.682 31 C HN 0.822 nan 8.230 nan 0.000 0.497 32 V N -0.286 119.468 119.914 -0.268 0.000 2.322 32 V HA 0.466 4.590 4.120 0.006 0.000 0.258 32 V C -0.368 175.597 176.094 -0.216 0.000 1.074 32 V CA -0.034 62.175 62.300 -0.152 0.000 0.909 32 V CB -0.994 30.808 31.823 -0.034 0.000 1.090 32 V HN 0.623 nan 8.190 nan 0.000 0.486 33 F N 3.520 123.470 119.950 -0.000 0.000 2.504 33 F HA 0.256 4.786 4.527 0.005 0.000 0.369 33 F C 1.878 177.640 175.800 -0.062 0.000 1.082 33 F CA 0.398 58.370 58.000 -0.047 0.000 1.216 33 F CB 1.070 40.043 39.000 -0.044 0.000 1.108 33 F HN 0.679 nan 8.300 nan 0.000 0.554 34 S N 1.597 117.310 115.700 0.022 0.000 2.481 34 S HA 0.139 4.613 4.470 0.006 0.000 0.231 34 S C 1.896 176.494 174.600 -0.003 0.000 0.996 34 S CA 0.423 58.613 58.200 -0.018 0.000 0.942 34 S CB -0.397 62.757 63.200 -0.076 0.000 0.768 34 S HN 1.259 nan 8.310 nan 0.000 0.520 35 G N 1.901 110.698 108.800 -0.005 0.000 2.253 35 G HA2 -0.354 3.609 3.960 0.006 0.000 0.251 35 G HA3 -0.354 3.609 3.960 0.006 0.000 0.251 35 G C 1.032 175.931 174.900 -0.002 0.000 0.998 35 G CA 0.382 45.485 45.100 0.005 0.000 0.621 35 G HN 0.529 nan 8.290 nan 0.000 0.524 36 R N 0.095 120.580 120.500 -0.025 0.000 2.205 36 R HA 0.072 4.415 4.340 0.006 0.000 0.221 36 R C 1.539 177.945 176.300 0.177 0.000 1.101 36 R CA 1.950 58.114 56.100 0.106 0.000 0.869 36 R CB -0.661 29.776 30.300 0.229 0.000 0.815 36 R HN 0.711 nan 8.270 nan 0.000 0.434 37 F N 0.301 120.277 119.950 0.043 0.000 2.523 37 F HA 0.414 4.944 4.527 0.005 0.000 0.329 37 F C 0.005 175.829 175.800 0.040 0.000 1.061 37 F CA -1.874 56.146 58.000 0.033 0.000 0.967 37 F CB 0.503 39.519 39.000 0.026 0.000 1.218 37 F HN -0.098 nan 8.300 nan 0.000 0.480 38 E N 1.281 121.576 120.200 0.159 0.000 2.708 38 E HA -0.042 4.311 4.350 0.006 0.000 0.260 38 E C -0.092 176.528 176.600 0.032 0.000 0.937 38 E CA 0.879 57.311 56.400 0.053 0.000 0.953 38 E CB -0.283 29.456 29.700 0.064 0.000 0.915 38 E HN 0.652 nan 8.360 nan 0.000 0.487 39 D N 1.746 122.148 120.400 0.003 0.000 2.911 39 D HA -0.194 4.450 4.640 0.006 0.000 0.227 39 D C -0.622 175.650 176.300 -0.046 0.000 1.164 39 D CA 1.328 55.379 54.000 0.084 0.000 0.782 39 D CB -1.872 38.961 40.800 0.055 0.000 1.094 39 D HN 0.431 nan 8.370 nan 0.000 0.425 40 S N -1.366 114.114 115.700 -0.366 0.000 2.652 40 S HA 0.769 5.243 4.470 0.006 0.000 0.270 40 S C 1.034 175.455 174.600 -0.298 0.000 1.243 40 S CA 0.275 58.007 58.200 -0.779 0.000 0.999 40 S CB 2.805 64.865 63.200 -1.900 0.000 0.973 40 S HN 0.916 nan 8.310 nan 0.000 0.544 41 G N 0.150 108.810 108.800 -0.234 0.000 2.250 41 G HA2 0.513 4.476 3.960 0.006 0.000 0.189 41 G HA3 0.513 4.476 3.960 0.006 0.000 0.189 41 G C -0.718 174.113 174.900 -0.114 0.000 1.298 41 G CA -0.060 44.950 45.100 -0.149 0.000 1.246 41 G HN 2.009 nan 8.290 nan 0.000 0.513 42 A N -1.902 120.828 122.820 -0.150 0.000 2.601 42 A HA 0.783 5.107 4.320 0.006 0.000 0.291 42 A C -0.821 176.689 177.584 -0.124 0.000 1.075 42 A CA 0.238 52.217 52.037 -0.096 0.000 0.671 42 A CB 1.158 20.127 19.000 -0.052 0.000 1.277 42 A HN 1.910 nan 8.150 nan 0.000 0.417 43 V N 1.360 121.232 119.914 -0.070 0.000 2.530 43 V HA 0.456 4.579 4.120 0.006 0.000 0.282 43 V C 1.364 177.436 176.094 -0.037 0.000 1.048 43 V CA 0.719 62.982 62.300 -0.063 0.000 0.997 43 V CB 1.015 32.816 31.823 -0.036 0.000 0.987 43 V HN 1.394 nan 8.190 nan 0.000 0.477 44 A N 3.873 126.683 122.820 -0.016 0.000 1.997 44 A HA 0.397 4.720 4.320 0.006 0.000 0.212 44 A C 0.863 178.459 177.584 0.022 0.000 1.178 44 A CA 0.777 52.846 52.037 0.053 0.000 0.698 44 A CB 0.310 19.401 19.000 0.152 0.000 0.842 44 A HN 0.768 nan 8.150 nan 0.000 0.458 45 T N -1.866 112.682 114.554 -0.009 0.000 3.094 45 T HA 0.518 4.872 4.350 0.006 0.000 0.373 45 T C -1.497 173.174 174.700 -0.048 0.000 1.806 45 T CA -0.010 62.055 62.100 -0.057 0.000 1.107 45 T CB 1.190 69.978 68.868 -0.133 0.000 1.632 45 T HN 1.003 nan 8.240 nan 0.000 0.488 46 A N 2.682 125.460 122.820 -0.071 0.000 2.414 46 A HA 0.824 5.147 4.320 0.006 0.000 0.306 46 A C 0.042 177.561 177.584 -0.108 0.000 1.054 46 A CA -0.912 51.075 52.037 -0.085 0.000 0.724 46 A CB 0.973 19.906 19.000 -0.112 0.000 1.267 46 A HN 0.877 nan 8.150 nan 0.000 0.418 47 N N 0.403 119.052 118.700 -0.084 0.000 2.255 47 N HA 0.070 4.813 4.740 0.006 0.000 0.253 47 N C 0.292 175.617 175.510 -0.308 0.000 1.313 47 N CA 0.332 53.254 53.050 -0.213 0.000 0.912 47 N CB -0.225 38.127 38.487 -0.225 0.000 1.145 47 N HN 0.599 nan 8.380 nan 0.000 0.511 48 Y N -1.283 118.771 120.300 -0.410 0.000 2.509 48 Y HA -0.039 4.514 4.550 0.006 0.000 0.293 48 Y C 1.855 177.659 175.900 -0.159 0.000 1.133 48 Y CA 0.669 58.617 58.100 -0.252 0.000 1.283 48 Y CB 0.035 38.331 38.460 -0.274 0.000 1.001 48 Y HN 0.511 nan 8.280 nan 0.000 0.555 49 E N -0.068 120.121 120.200 -0.017 0.000 2.112 49 E HA -0.060 4.293 4.350 0.006 0.000 0.190 49 E C 2.213 178.880 176.600 0.112 0.000 0.979 49 E CA 1.040 57.466 56.400 0.042 0.000 0.814 49 E CB -0.593 29.135 29.700 0.047 0.000 0.762 49 E HN 0.411 nan 8.360 nan 0.000 0.460 50 A N 1.532 124.369 122.820 0.028 0.000 1.975 50 A HA 0.008 4.332 4.320 0.006 0.000 0.215 50 A C 2.223 179.823 177.584 0.025 0.000 1.170 50 A CA 0.618 52.684 52.037 0.048 0.000 0.656 50 A CB -0.226 18.742 19.000 -0.054 0.000 0.821 50 A HN 0.046 nan 8.150 nan 0.000 0.449 51 R N 0.571 121.007 120.500 -0.106 0.000 2.090 51 R HA -0.084 4.259 4.340 0.006 0.000 0.228 51 R C 1.752 177.972 176.300 -0.133 0.000 1.110 51 R CA 1.369 57.372 56.100 -0.161 0.000 0.973 51 R CB -0.334 29.754 30.300 -0.353 0.000 0.869 51 R HN 0.659 nan 8.270 nan 0.000 0.440 52 K N -0.051 120.244 120.400 -0.174 0.000 2.675 52 K HA -0.126 4.197 4.320 0.006 0.000 0.194 52 K C 0.218 176.534 176.600 -0.473 0.000 1.029 52 K CA 1.230 57.340 56.287 -0.294 0.000 0.980 52 K CB 0.001 32.291 32.500 -0.350 0.000 0.803 52 K HN 0.227 nan 8.250 nan 0.000 0.493 53 F N -1.069 118.850 119.950 -0.052 0.000 2.915 53 F HA 0.249 4.780 4.527 0.006 0.000 0.347 53 F C 1.217 177.000 175.800 -0.030 0.000 1.104 53 F CA -0.060 57.921 58.000 -0.031 0.000 1.126 53 F CB 2.003 40.990 39.000 -0.022 0.000 1.145 53 F HN 0.265 nan 8.300 nan 0.000 0.541 54 G N 0.432 109.289 108.800 0.094 0.000 2.201 54 G HA2 -0.220 3.743 3.960 0.006 0.000 0.212 54 G HA3 -0.220 3.743 3.960 0.006 0.000 0.212 54 G C -0.151 174.768 174.900 0.032 0.000 0.994 54 G CA -0.135 44.996 45.100 0.052 0.000 0.644 54 G HN 0.018 nan 8.290 nan 0.000 0.508 55 V N 3.361 123.298 119.914 0.038 0.000 2.387 55 V HA 0.516 4.639 4.120 0.006 0.000 0.260 55 V C 0.664 176.734 176.094 -0.039 0.000 1.054 55 V CA 0.699 63.003 62.300 0.008 0.000 0.967 55 V CB 0.540 32.367 31.823 0.007 0.000 1.036 55 V HN 0.658 nan 8.190 nan 0.000 0.481 56 K N 3.976 124.354 120.400 -0.037 0.000 2.372 56 K HA 0.934 5.258 4.320 0.006 0.000 0.251 56 K C -0.354 176.221 176.600 -0.043 0.000 1.055 56 K CA -0.929 55.323 56.287 -0.058 0.000 0.879 56 K CB 2.055 34.520 32.500 -0.058 0.000 1.384 56 K HN 0.430 nan 8.250 nan 0.000 0.465 57 A N -0.409 122.382 122.820 -0.048 0.000 2.366 57 A HA 0.512 4.836 4.320 0.006 0.000 0.249 57 A C 1.150 178.721 177.584 -0.022 0.000 1.084 57 A CA 0.672 52.688 52.037 -0.035 0.000 0.794 57 A CB -0.684 18.293 19.000 -0.038 0.000 1.034 57 A HN 1.285 nan 8.150 nan 0.000 0.491 58 G N -0.136 108.655 108.800 -0.016 0.000 2.336 58 G HA2 -0.247 3.716 3.960 0.006 0.000 0.233 58 G HA3 -0.247 3.716 3.960 0.006 0.000 0.233 58 G C 0.551 175.448 174.900 -0.004 0.000 1.053 58 G CA 0.358 45.453 45.100 -0.009 0.000 0.625 58 G HN 1.960 nan 8.290 nan 0.000 0.511 59 I N 0.657 121.225 120.570 -0.003 0.000 2.696 59 I HA 0.589 4.762 4.170 0.006 0.000 0.284 59 I C -2.063 174.061 176.117 0.012 0.000 1.129 59 I CA -1.969 59.336 61.300 0.008 0.000 1.410 59 I CB 0.775 38.783 38.000 0.013 0.000 1.399 59 I HN -0.040 nan 8.210 nan 0.000 0.579 60 P HA 0.144 nan 4.420 nan 0.000 0.267 60 P C 0.639 177.962 177.300 0.038 0.000 1.200 60 P CA 0.041 63.160 63.100 0.031 0.000 0.772 60 P CB 0.685 32.420 31.700 0.058 0.000 0.855 61 I N 1.922 122.505 120.570 0.022 0.000 2.252 61 I HA -0.212 3.961 4.170 0.006 0.000 0.245 61 I C 2.188 178.348 176.117 0.072 0.000 1.102 61 I CA 1.327 62.662 61.300 0.058 0.000 1.385 61 I CB -0.618 37.383 38.000 0.001 0.000 1.064 61 I HN 0.227 nan 8.210 nan 0.000 0.414 62 V N -0.977 118.974 119.914 0.061 0.000 2.332 62 V HA -0.257 3.866 4.120 0.006 0.000 0.248 62 V C 2.258 178.386 176.094 0.055 0.000 1.055 62 V CA 1.906 64.244 62.300 0.062 0.000 1.038 62 V CB -0.905 30.986 31.823 0.114 0.000 0.651 62 V HN 0.285 nan 8.190 nan 0.000 0.450 63 E N 1.012 121.249 120.200 0.062 0.000 2.106 63 E HA 0.001 4.355 4.350 0.006 0.000 0.192 63 E C 2.282 178.921 176.600 0.064 0.000 0.984 63 E CA 1.642 58.074 56.400 0.054 0.000 0.806 63 E CB -0.713 29.016 29.700 0.048 0.000 0.750 63 E HN 0.731 nan 8.360 nan 0.000 0.458 64 A N 1.187 124.064 122.820 0.094 0.000 1.858 64 A HA -0.211 4.112 4.320 0.006 0.000 0.216 64 A C 1.853 179.543 177.584 0.176 0.000 1.190 64 A CA 1.600 53.728 52.037 0.151 0.000 0.617 64 A CB -0.383 18.763 19.000 0.244 0.000 0.827 64 A HN 0.082 nan 8.150 nan 0.000 0.443 65 K N -0.371 120.098 120.400 0.114 0.000 2.281 65 K HA -0.160 4.164 4.320 0.006 0.000 0.203 65 K C 1.728 178.340 176.600 0.020 0.000 1.046 65 K CA 1.464 57.753 56.287 0.003 0.000 0.938 65 K CB -0.143 32.257 32.500 -0.167 0.000 0.737 65 K HN 0.268 nan 8.250 nan 0.000 0.458 66 K N 0.766 121.184 120.400 0.030 0.000 2.167 66 K HA 0.079 4.403 4.320 0.006 0.000 0.203 66 K C 1.918 178.524 176.600 0.010 0.000 1.052 66 K CA 0.668 56.965 56.287 0.017 0.000 0.956 66 K CB 0.117 32.630 32.500 0.022 0.000 0.735 66 K HN 0.106 nan 8.250 nan 0.000 0.451 67 I N -0.661 119.922 120.570 0.022 0.000 2.499 67 I HA -0.026 4.147 4.170 0.006 0.000 0.243 67 I C 0.383 176.464 176.117 -0.060 0.000 1.085 67 I CA 0.513 61.809 61.300 -0.008 0.000 1.422 67 I CB 0.193 38.206 38.000 0.022 0.000 1.165 67 I HN -0.119 nan 8.210 nan 0.000 0.440 68 L N 3.314 124.529 121.223 -0.013 0.000 2.387 68 L HA 0.279 4.623 4.340 0.006 0.000 0.259 68 L C -1.758 175.170 176.870 0.096 0.000 1.050 68 L CA -1.148 53.672 54.840 -0.034 0.000 0.922 68 L CB 0.985 43.014 42.059 -0.050 0.000 1.280 68 L HN -0.024 nan 8.230 nan 0.000 0.449 69 P HA -0.013 nan 4.420 nan 0.000 0.245 69 P C 0.173 177.514 177.300 0.069 0.000 1.212 69 P CA 0.602 63.727 63.100 0.042 0.000 0.774 69 P CB 0.438 32.136 31.700 -0.004 0.000 0.999 70 N N -0.313 118.437 118.700 0.083 0.000 2.351 70 N HA 0.232 4.975 4.740 0.006 0.000 0.254 70 N C 0.145 175.726 175.510 0.117 0.000 1.241 70 N CA -0.187 52.913 53.050 0.083 0.000 0.883 70 N CB 0.952 39.456 38.487 0.027 0.000 1.202 70 N HN 0.086 nan 8.380 nan 0.000 0.512 71 A N 0.093 123.043 122.820 0.217 0.000 2.286 71 A HA 0.551 4.875 4.320 0.006 0.000 0.286 71 A C 0.352 178.018 177.584 0.136 0.000 1.097 71 A CA -0.352 51.742 52.037 0.095 0.000 0.821 71 A CB 0.794 19.740 19.000 -0.089 0.000 1.076 71 A HN -0.008 nan 8.150 nan 0.000 0.490 72 V N 1.436 121.345 119.914 -0.008 0.000 2.488 72 V HA 0.166 4.290 4.120 0.006 0.000 0.277 72 V C -1.010 175.056 176.094 -0.047 0.000 1.046 72 V CA 0.379 62.715 62.300 0.060 0.000 0.986 72 V CB -0.181 31.662 31.823 0.034 0.000 0.989 72 V HN 0.638 nan 8.190 nan 0.000 0.475 73 Y N 5.634 125.995 120.300 0.101 0.000 2.356 73 Y HA 0.635 5.189 4.550 0.006 0.000 0.334 73 Y C -0.015 176.008 175.900 0.205 0.000 0.958 73 Y CA -0.629 57.566 58.100 0.158 0.000 1.196 73 Y CB 1.316 39.904 38.460 0.212 0.000 1.137 73 Y HN 0.422 nan 8.280 nan 0.000 0.485 74 L N 6.556 127.933 121.223 0.256 0.000 2.362 74 L HA 0.579 4.922 4.340 0.006 0.000 0.275 74 L C -2.361 174.688 176.870 0.298 0.000 0.998 74 L CA -2.295 52.693 54.840 0.246 0.000 0.820 74 L CB 2.208 44.358 42.059 0.153 0.000 1.270 74 L HN 0.367 nan 8.230 nan 0.000 0.415 75 P HA 0.037 nan 4.420 nan 0.000 0.272 75 P C -0.752 176.673 177.300 0.209 0.000 1.230 75 P CA -0.501 62.825 63.100 0.376 0.000 0.788 75 P CB 1.076 32.993 31.700 0.362 0.000 0.949 76 M N 2.427 122.126 119.600 0.164 0.000 2.233 76 M HA 0.177 4.660 4.480 0.006 0.000 0.350 76 M C 0.045 176.383 176.300 0.063 0.000 1.176 76 M CA 0.142 55.551 55.300 0.182 0.000 1.150 76 M CB 0.347 33.035 32.600 0.148 0.000 1.530 76 M HN 0.266 nan 8.290 nan 0.000 0.459 77 R N 3.482 123.919 120.500 -0.105 0.000 2.629 77 R HA 0.134 4.477 4.340 0.006 0.000 0.275 77 R C 0.165 175.949 176.300 -0.861 0.000 1.719 77 R CA -0.562 55.274 56.100 -0.440 0.000 1.472 77 R CB 0.928 30.956 30.300 -0.453 0.000 1.237 77 R HN 0.659 nan 8.270 nan 0.000 0.589 78 K N 2.046 122.230 120.400 -0.359 0.000 2.015 78 K HA -0.241 4.082 4.320 0.006 0.000 0.216 78 K C 0.922 177.393 176.600 -0.215 0.000 1.052 78 K CA 2.242 58.402 56.287 -0.212 0.000 0.937 78 K CB 0.228 32.697 32.500 -0.051 0.000 0.719 78 K HN 0.350 nan 8.250 nan 0.000 0.446 79 E N 0.152 120.257 120.200 -0.157 0.000 2.082 79 E HA -0.240 4.114 4.350 0.006 0.000 0.215 79 E C 2.052 178.574 176.600 -0.131 0.000 1.048 79 E CA 2.022 58.369 56.400 -0.088 0.000 0.869 79 E CB -1.018 28.652 29.700 -0.051 0.000 0.773 79 E HN 0.159 nan 8.360 nan 0.000 0.466 80 V N 0.339 120.094 119.914 -0.265 0.000 2.252 80 V HA -0.304 3.819 4.120 0.006 0.000 0.249 80 V C 2.115 178.105 176.094 -0.175 0.000 1.056 80 V CA 2.257 64.404 62.300 -0.254 0.000 1.022 80 V CB -0.880 30.719 31.823 -0.373 0.000 0.641 80 V HN 0.285 nan 8.190 nan 0.000 0.445 81 Y N 0.083 120.301 120.300 -0.136 0.000 2.497 81 Y HA -0.126 4.428 4.550 0.006 0.000 0.292 81 Y C 2.485 178.468 175.900 0.138 0.000 1.137 81 Y CA 1.107 59.100 58.100 -0.178 0.000 1.285 81 Y CB -0.838 37.406 38.460 -0.359 0.000 0.991 81 Y HN 0.301 nan 8.280 nan 0.000 0.556 82 Q N 0.495 120.408 119.800 0.190 0.000 2.187 82 Q HA -0.103 4.240 4.340 0.006 0.000 0.199 82 Q C 1.769 177.870 176.000 0.167 0.000 0.957 82 Q CA 1.467 57.394 55.803 0.207 0.000 0.857 82 Q CB -0.025 28.780 28.738 0.112 0.000 0.929 82 Q HN 0.565 nan 8.270 nan 0.000 0.453 83 Q N -1.007 118.855 119.800 0.103 0.000 2.123 83 Q HA 0.015 4.358 4.340 0.006 0.000 0.196 83 Q C 1.940 177.999 176.000 0.099 0.000 0.958 83 Q CA 1.247 57.096 55.803 0.077 0.000 0.841 83 Q CB 0.168 28.926 28.738 0.032 0.000 0.915 83 Q HN 0.191 nan 8.270 nan 0.000 0.455 84 V N 1.132 121.116 119.914 0.116 0.000 2.982 84 V HA -0.221 3.902 4.120 0.006 0.000 0.265 84 V C 2.180 178.382 176.094 0.181 0.000 1.122 84 V CA 1.813 64.184 62.300 0.117 0.000 1.143 84 V CB -0.341 31.536 31.823 0.090 0.000 0.726 84 V HN 0.327 nan 8.190 nan 0.000 0.507 85 S N -0.825 115.038 115.700 0.272 0.000 2.412 85 S HA -0.095 4.379 4.470 0.006 0.000 0.223 85 S C 2.241 176.929 174.600 0.147 0.000 1.048 85 S CA 1.341 59.666 58.200 0.208 0.000 0.954 85 S CB -0.029 63.361 63.200 0.315 0.000 0.840 85 S HN 0.559 nan 8.310 nan 0.000 0.503 86 S N 1.875 117.654 115.700 0.131 0.000 2.356 86 S HA -0.015 4.458 4.470 0.006 0.000 0.223 86 S C 1.974 176.617 174.600 0.072 0.000 1.032 86 S CA 0.956 59.213 58.200 0.095 0.000 1.005 86 S CB -0.356 62.888 63.200 0.074 0.000 0.867 86 S HN 0.470 nan 8.310 nan 0.000 0.449 87 R N 0.481 121.015 120.500 0.056 0.000 2.127 87 R HA -0.048 4.296 4.340 0.006 0.000 0.238 87 R C 2.118 178.439 176.300 0.034 0.000 1.134 87 R CA 1.238 57.359 56.100 0.035 0.000 0.975 87 R CB -0.505 29.808 30.300 0.022 0.000 0.865 87 R HN 0.442 nan 8.270 nan 0.000 0.447 88 I N 0.137 120.724 120.570 0.029 0.000 2.235 88 I HA -0.231 3.943 4.170 0.006 0.000 0.241 88 I C 2.323 178.519 176.117 0.131 0.000 1.085 88 I CA 0.755 62.076 61.300 0.035 0.000 1.378 88 I CB -0.232 37.690 38.000 -0.131 0.000 1.076 88 I HN 0.081 nan 8.210 nan 0.000 0.415 89 M N 0.654 120.357 119.600 0.170 0.000 2.089 89 M HA -0.249 4.234 4.480 0.006 0.000 0.257 89 M C 1.968 178.330 176.300 0.102 0.000 1.071 89 M CA 1.776 57.164 55.300 0.147 0.000 1.096 89 M CB -1.774 30.900 32.600 0.123 0.000 1.330 89 M HN 0.292 nan 8.290 nan 0.000 0.403 90 N N 0.430 119.176 118.700 0.078 0.000 2.272 90 N HA -0.097 4.646 4.740 0.006 0.000 0.185 90 N C 1.673 177.215 175.510 0.053 0.000 1.014 90 N CA 0.812 53.894 53.050 0.054 0.000 0.870 90 N CB -0.226 38.283 38.487 0.037 0.000 0.975 90 N HN 0.391 nan 8.380 nan 0.000 0.433 91 L N 0.725 121.991 121.223 0.072 0.000 2.610 91 L HA 0.068 4.411 4.340 0.006 0.000 0.232 91 L C 1.316 178.291 176.870 0.174 0.000 1.149 91 L CA 0.243 55.132 54.840 0.081 0.000 0.872 91 L CB 0.078 42.186 42.059 0.082 0.000 0.992 91 L HN 0.142 nan 8.230 nan 0.000 0.447 92 L N -2.021 119.314 121.223 0.186 0.000 2.577 92 L HA 0.074 4.418 4.340 0.006 0.000 0.225 92 L C 2.384 179.412 176.870 0.263 0.000 1.053 92 L CA 0.007 55.028 54.840 0.302 0.000 0.866 92 L CB -0.116 42.039 42.059 0.159 0.000 1.132 92 L HN 0.073 nan 8.230 nan 0.000 0.486 93 R N 1.326 121.902 120.500 0.128 0.000 2.127 93 R HA -0.176 4.168 4.340 0.006 0.000 0.238 93 R C 0.975 177.297 176.300 0.037 0.000 1.134 93 R CA 1.457 57.606 56.100 0.082 0.000 0.975 93 R CB -0.230 30.099 30.300 0.049 0.000 0.865 93 R HN 0.478 nan 8.270 nan 0.000 0.447 94 E N -0.839 119.327 120.200 -0.057 0.000 2.651 94 E HA -0.121 4.233 4.350 0.006 0.000 0.236 94 E C -0.306 176.056 176.600 -0.397 0.000 1.422 94 E CA 0.485 56.758 56.400 -0.212 0.000 1.534 94 E CB -0.058 29.466 29.700 -0.293 0.000 1.381 94 E HN 0.486 nan 8.360 nan 0.000 0.435 95 Y N -0.526 119.782 120.300 0.014 0.000 2.861 95 Y HA 0.178 4.732 4.550 0.006 0.000 0.284 95 Y C -0.036 175.874 175.900 0.017 0.000 1.006 95 Y CA -0.539 57.569 58.100 0.013 0.000 1.245 95 Y CB 1.719 40.186 38.460 0.011 0.000 1.415 95 Y HN 0.196 nan 8.280 nan 0.000 0.586 96 S N -0.078 115.709 115.700 0.144 0.000 2.779 96 S HA 0.073 4.547 4.470 0.006 0.000 0.311 96 S C -0.541 174.103 174.600 0.073 0.000 0.807 96 S CA -0.509 57.749 58.200 0.096 0.000 0.761 96 S CB 0.422 63.683 63.200 0.102 0.000 0.974 96 S HN 0.164 nan 8.310 nan 0.000 0.518 97 E N 2.182 122.412 120.200 0.050 0.000 2.435 97 E HA 0.140 4.494 4.350 0.006 0.000 0.195 97 E C 0.099 176.726 176.600 0.045 0.000 1.029 97 E CA 0.646 57.071 56.400 0.041 0.000 0.865 97 E CB 0.183 29.899 29.700 0.027 0.000 0.833 97 E HN 0.581 nan 8.360 nan 0.000 0.510 98 K N 0.560 120.991 120.400 0.051 0.000 2.356 98 K HA 0.423 4.746 4.320 0.006 0.000 0.243 98 K C -0.449 176.194 176.600 0.072 0.000 1.072 98 K CA -0.093 56.225 56.287 0.052 0.000 1.014 98 K CB 1.112 33.637 32.500 0.041 0.000 1.523 98 K HN -0.062 nan 8.250 nan 0.000 0.455 99 I N 0.877 121.495 120.570 0.080 0.000 2.785 99 I HA 0.266 4.439 4.170 0.006 0.000 0.302 99 I C -1.248 174.941 176.117 0.119 0.000 1.069 99 I CA -0.975 60.389 61.300 0.107 0.000 1.045 99 I CB 2.375 40.432 38.000 0.095 0.000 1.236 99 I HN 0.644 nan 8.210 nan 0.000 0.429 100 E N 6.969 127.281 120.200 0.187 0.000 2.186 100 E HA 0.367 4.720 4.350 0.006 0.000 0.255 100 E C -1.212 175.535 176.600 0.246 0.000 0.881 100 E CA -0.556 55.968 56.400 0.207 0.000 0.752 100 E CB 0.994 30.814 29.700 0.199 0.000 1.176 100 E HN 0.498 nan 8.360 nan 0.000 0.421 101 I N 5.175 125.828 120.570 0.138 0.000 2.372 101 I HA 0.063 4.237 4.170 0.006 0.000 0.298 101 I C 1.145 177.333 176.117 0.117 0.000 1.137 101 I CA -0.092 61.261 61.300 0.088 0.000 1.314 101 I CB 0.606 38.641 38.000 0.058 0.000 1.444 101 I HN 0.674 nan 8.210 nan 0.000 0.541 102 A N 5.064 127.981 122.820 0.161 0.000 1.843 102 A HA -0.033 4.290 4.320 0.006 0.000 0.213 102 A C 1.518 179.153 177.584 0.085 0.000 1.202 102 A CA 1.475 53.620 52.037 0.180 0.000 0.607 102 A CB -0.177 19.016 19.000 0.321 0.000 0.847 102 A HN 0.655 nan 8.150 nan 0.000 0.445 103 S N -2.211 113.505 115.700 0.027 0.000 2.841 103 S HA 0.549 5.023 4.470 0.006 0.000 0.274 103 S C 0.972 175.567 174.600 -0.007 0.000 1.044 103 S CA 0.105 58.314 58.200 0.016 0.000 0.952 103 S CB 0.361 63.559 63.200 -0.003 0.000 1.331 103 S HN 0.333 nan 8.310 nan 0.000 0.610 104 I N 0.954 121.536 120.570 0.020 0.000 3.265 104 I HA 0.088 4.262 4.170 0.006 0.000 0.282 104 I C 0.414 176.455 176.117 -0.127 0.000 1.207 104 I CA 0.769 62.107 61.300 0.065 0.000 1.449 104 I CB 0.032 38.191 38.000 0.266 0.000 1.121 104 I HN 0.761 nan 8.210 nan 0.000 0.442 105 D N 0.078 120.327 120.400 -0.252 0.000 2.462 105 D HA 0.138 4.782 4.640 0.006 0.000 0.221 105 D C -0.226 175.565 176.300 -0.847 0.000 1.173 105 D CA -0.059 53.601 54.000 -0.567 0.000 0.831 105 D CB 0.340 41.007 40.800 -0.221 0.000 1.001 105 D HN 0.318 nan 8.370 nan 0.000 0.499 106 E N 0.090 119.905 120.200 -0.640 0.000 2.292 106 E HA 0.687 5.041 4.350 0.006 0.000 0.272 106 E C -1.383 174.949 176.600 -0.446 0.000 0.881 106 E CA -0.906 55.159 56.400 -0.558 0.000 0.754 106 E CB 2.508 32.112 29.700 -0.160 0.000 1.201 106 E HN 0.212 nan 8.360 nan 0.000 0.425 107 A N 2.440 124.948 122.820 -0.520 0.000 2.475 107 A HA 0.715 5.038 4.320 0.006 0.000 0.301 107 A C -1.879 175.579 177.584 -0.209 0.000 1.059 107 A CA -0.525 51.354 52.037 -0.263 0.000 0.710 107 A CB 0.880 19.734 19.000 -0.244 0.000 1.288 107 A HN 0.595 nan 8.150 nan 0.000 0.408 108 Y N 1.047 121.397 120.300 0.083 0.000 2.364 108 Y HA 0.638 5.191 4.550 0.006 0.000 0.340 108 Y C 0.191 176.140 175.900 0.082 0.000 0.975 108 Y CA -0.301 57.883 58.100 0.140 0.000 1.089 108 Y CB 1.912 40.449 38.460 0.128 0.000 1.192 108 Y HN 0.656 nan 8.280 nan 0.000 0.454 109 L N 1.131 122.506 121.223 0.252 0.000 2.422 109 L HA 0.581 4.924 4.340 0.006 0.000 0.263 109 L C -0.844 176.113 176.870 0.145 0.000 1.110 109 L CA -0.677 54.256 54.840 0.155 0.000 1.065 109 L CB 1.534 43.650 42.059 0.094 0.000 1.701 109 L HN 0.546 nan 8.230 nan 0.000 0.548 110 D N -0.452 120.008 120.400 0.101 0.000 3.937 110 D HA 0.130 4.773 4.640 0.006 0.000 0.250 110 D C 0.072 176.405 176.300 0.056 0.000 1.434 110 D CA -0.177 53.870 54.000 0.078 0.000 0.834 110 D CB 0.137 40.975 40.800 0.064 0.000 1.395 110 D HN 0.410 nan 8.370 nan 0.000 0.778 111 I N -1.552 119.049 120.570 0.053 0.000 3.386 111 I HA 0.040 4.213 4.170 0.006 0.000 0.322 111 I C 1.043 177.171 176.117 0.017 0.000 1.117 111 I CA 0.134 61.458 61.300 0.040 0.000 1.212 111 I CB -0.401 37.619 38.000 0.033 0.000 0.989 111 I HN -0.089 nan 8.210 nan 0.000 0.572 112 S N 1.552 117.260 115.700 0.012 0.000 2.420 112 S HA -0.159 4.314 4.470 0.006 0.000 0.237 112 S C 1.296 175.891 174.600 -0.008 0.000 1.023 112 S CA 1.750 59.944 58.200 -0.009 0.000 0.991 112 S CB -0.234 62.963 63.200 -0.005 0.000 0.792 112 S HN 0.695 nan 8.310 nan 0.000 0.488 113 D N 1.292 121.697 120.400 0.007 0.000 2.297 113 D HA 0.051 4.694 4.640 0.006 0.000 0.233 113 D C 1.837 178.145 176.300 0.013 0.000 1.056 113 D CA 0.731 54.736 54.000 0.009 0.000 0.938 113 D CB -0.664 40.146 40.800 0.018 0.000 1.048 113 D HN 0.049 nan 8.370 nan 0.000 0.442 114 K N 0.136 120.554 120.400 0.029 0.000 2.184 114 K HA -0.072 4.251 4.320 0.006 0.000 0.210 114 K C 0.254 176.870 176.600 0.026 0.000 1.048 114 K CA 0.772 57.083 56.287 0.040 0.000 0.931 114 K CB -0.274 32.267 32.500 0.069 0.000 0.718 114 K HN 0.055 nan 8.250 nan 0.000 0.465 115 V N 0.477 120.397 119.914 0.010 0.000 2.532 115 V HA 0.292 4.415 4.120 0.006 0.000 0.294 115 V C -1.110 174.959 176.094 -0.041 0.000 1.036 115 V CA -0.990 61.307 62.300 -0.006 0.000 0.876 115 V CB 1.734 33.558 31.823 0.001 0.000 1.012 115 V HN -0.008 nan 8.190 nan 0.000 0.432 116 R N 3.652 124.124 120.500 -0.046 0.000 2.532 116 R HA 0.728 5.072 4.340 0.006 0.000 0.295 116 R C -0.564 175.683 176.300 -0.090 0.000 0.968 116 R CA 0.150 56.203 56.100 -0.079 0.000 0.916 116 R CB 1.166 31.436 30.300 -0.051 0.000 1.124 116 R HN 0.982 nan 8.270 nan 0.000 0.463 117 D N 1.515 121.819 120.400 -0.161 0.000 10.588 117 D HA -0.218 4.425 4.640 0.006 0.000 0.345 117 D C -0.900 175.284 176.300 -0.193 0.000 3.137 117 D CA 0.468 54.388 54.000 -0.133 0.000 2.636 117 D CB -0.854 39.929 40.800 -0.028 0.000 1.253 117 D HN 0.415 nan 8.370 nan 0.000 0.949 118 Y N 0.112 120.435 120.300 0.038 0.000 2.284 118 Y HA 0.332 4.886 4.550 0.006 0.000 0.293 118 Y C 2.657 178.609 175.900 0.088 0.000 1.140 118 Y CA 1.179 59.313 58.100 0.058 0.000 1.153 118 Y CB -0.525 37.963 38.460 0.047 0.000 1.114 118 Y HN 0.506 nan 8.280 nan 0.000 0.521 119 R N 0.602 121.245 120.500 0.238 0.000 2.204 119 R HA -0.275 4.069 4.340 0.006 0.000 0.253 119 R C 1.702 178.117 176.300 0.191 0.000 1.172 119 R CA 2.005 58.211 56.100 0.176 0.000 0.994 119 R CB -0.067 30.287 30.300 0.090 0.000 0.874 119 R HN 0.232 nan 8.270 nan 0.000 0.462 120 E N -0.478 119.803 120.200 0.135 0.000 2.216 120 E HA 0.006 4.359 4.350 0.006 0.000 0.192 120 E C 1.501 178.155 176.600 0.091 0.000 0.988 120 E CA 1.118 57.573 56.400 0.092 0.000 0.834 120 E CB 0.075 29.803 29.700 0.046 0.000 0.772 120 E HN 0.443 nan 8.360 nan 0.000 0.479 121 A N -0.329 122.564 122.820 0.122 0.000 1.874 121 A HA -0.144 4.180 4.320 0.006 0.000 0.214 121 A C 2.048 179.701 177.584 0.114 0.000 1.189 121 A CA 1.211 53.314 52.037 0.110 0.000 0.615 121 A CB -1.062 18.040 19.000 0.170 0.000 0.830 121 A HN 0.454 nan 8.150 nan 0.000 0.443 122 Y N 1.573 121.929 120.300 0.092 0.000 2.425 122 Y HA -0.244 4.310 4.550 0.006 0.000 0.285 122 Y C 1.920 177.837 175.900 0.029 0.000 1.170 122 Y CA 1.969 60.105 58.100 0.061 0.000 1.304 122 Y CB -0.077 38.420 38.460 0.062 0.000 0.972 122 Y HN 0.365 nan 8.280 nan 0.000 0.558 123 N N -0.687 118.026 118.700 0.022 0.000 2.439 123 N HA -0.073 4.670 4.740 0.006 0.000 0.176 123 N C 1.605 177.066 175.510 -0.082 0.000 1.029 123 N CA 0.684 53.718 53.050 -0.027 0.000 0.886 123 N CB -0.441 38.084 38.487 0.064 0.000 1.057 123 N HN 0.329 nan 8.380 nan 0.000 0.437 124 L N 1.900 123.087 121.223 -0.060 0.000 2.549 124 L HA 0.053 4.396 4.340 0.006 0.000 0.230 124 L C 1.711 178.470 176.870 -0.184 0.000 1.162 124 L CA 0.947 55.727 54.840 -0.100 0.000 0.834 124 L CB -0.952 41.065 42.059 -0.070 0.000 0.947 124 L HN 0.051 nan 8.230 nan 0.000 0.452 125 G N -0.637 108.045 108.800 -0.197 0.000 2.499 125 G HA2 -0.159 3.805 3.960 0.006 0.000 0.213 125 G HA3 -0.159 3.805 3.960 0.006 0.000 0.213 125 G C 1.414 176.170 174.900 -0.241 0.000 1.230 125 G CA 0.474 45.425 45.100 -0.249 0.000 0.813 125 G HN 0.364 nan 8.290 nan 0.000 0.542 126 L N 0.591 121.653 121.223 -0.268 0.000 2.549 126 L HA 0.012 4.356 4.340 0.006 0.000 0.230 126 L C 2.577 179.384 176.870 -0.105 0.000 1.162 126 L CA 0.593 55.327 54.840 -0.176 0.000 0.834 126 L CB -0.038 41.928 42.059 -0.155 0.000 0.947 126 L HN 0.279 nan 8.230 nan 0.000 0.452 127 E N 0.004 120.140 120.200 -0.107 0.000 2.276 127 E HA 0.004 4.357 4.350 0.006 0.000 0.193 127 E C 2.111 178.674 176.600 -0.063 0.000 0.983 127 E CA 0.495 56.865 56.400 -0.050 0.000 0.861 127 E CB 0.426 30.117 29.700 -0.014 0.000 0.817 127 E HN 0.522 nan 8.360 nan 0.000 0.485 128 I N 0.426 120.879 120.570 -0.195 0.000 2.867 128 I HA -0.094 4.080 4.170 0.006 0.000 0.265 128 I C 2.456 178.503 176.117 -0.116 0.000 1.162 128 I CA 0.433 61.575 61.300 -0.264 0.000 1.471 128 I CB 0.102 37.789 38.000 -0.523 0.000 1.123 128 I HN -0.093 nan 8.210 nan 0.000 0.440 129 K N 1.113 121.440 120.400 -0.122 0.000 2.062 129 K HA -0.178 4.145 4.320 0.006 0.000 0.205 129 K C 1.861 178.432 176.600 -0.048 0.000 1.051 129 K CA 1.638 57.873 56.287 -0.087 0.000 0.941 129 K CB 0.003 32.434 32.500 -0.114 0.000 0.719 129 K HN 0.109 nan 8.250 nan 0.000 0.440 130 N N 0.671 119.346 118.700 -0.041 0.000 2.354 130 N HA -0.109 4.634 4.740 0.006 0.000 0.179 130 N C 1.543 177.055 175.510 0.003 0.000 1.021 130 N CA 0.913 53.953 53.050 -0.017 0.000 0.887 130 N CB 0.183 38.662 38.487 -0.013 0.000 0.974 130 N HN 0.162 nan 8.380 nan 0.000 0.437 131 K N 0.326 120.738 120.400 0.020 0.000 2.067 131 K HA 0.062 4.385 4.320 0.006 0.000 0.203 131 K C 1.663 178.285 176.600 0.036 0.000 1.048 131 K CA 0.841 57.156 56.287 0.046 0.000 0.954 131 K CB -0.079 32.484 32.500 0.106 0.000 0.737 131 K HN 0.148 nan 8.250 nan 0.000 0.444 132 I N 1.805 122.395 120.570 0.033 0.000 2.567 132 I HA -0.208 3.965 4.170 0.006 0.000 0.257 132 I C 2.028 178.139 176.117 -0.011 0.000 1.184 132 I CA 0.343 61.652 61.300 0.015 0.000 1.451 132 I CB -0.104 37.909 38.000 0.022 0.000 1.089 132 I HN 0.230 nan 8.210 nan 0.000 0.441 133 L N 0.301 121.519 121.223 -0.007 0.000 2.552 133 L HA -0.022 4.321 4.340 0.006 0.000 0.227 133 L C 1.819 178.686 176.870 -0.006 0.000 1.146 133 L CA 1.594 56.426 54.840 -0.012 0.000 0.858 133 L CB -0.520 41.532 42.059 -0.012 0.000 0.969 133 L HN 0.208 nan 8.230 nan 0.000 0.451 134 E N -1.854 118.346 120.200 0.000 0.000 2.485 134 E HA 0.001 4.355 4.350 0.006 0.000 0.213 134 E C 1.579 178.181 176.600 0.002 0.000 0.923 134 E CA -0.106 56.296 56.400 0.003 0.000 1.054 134 E CB 0.394 30.099 29.700 0.008 0.000 1.077 134 E HN 0.383 nan 8.360 nan 0.000 0.509 135 K N 0.347 120.748 120.400 0.002 0.000 2.108 135 K HA 0.046 4.369 4.320 0.006 0.000 0.204 135 K C 1.319 177.913 176.600 -0.009 0.000 1.036 135 K CA 0.615 56.902 56.287 0.000 0.000 0.965 135 K CB 0.323 32.827 32.500 0.007 0.000 0.804 135 K HN -0.070 nan 8.250 nan 0.000 0.454 136 E N 0.603 120.790 120.200 -0.021 0.000 2.474 136 E HA 0.046 4.399 4.350 0.006 0.000 0.195 136 E C -0.019 176.561 176.600 -0.034 0.000 1.039 136 E CA 0.101 56.482 56.400 -0.031 0.000 0.881 136 E CB 0.638 30.306 29.700 -0.054 0.000 0.970 136 E HN 0.166 nan 8.360 nan 0.000 0.486 137 K N -0.204 120.181 120.400 -0.026 0.000 3.547 137 K HA -0.175 4.148 4.320 0.006 0.000 0.309 137 K C 0.333 176.913 176.600 -0.033 0.000 1.324 137 K CA 0.509 56.784 56.287 -0.021 0.000 0.988 137 K CB -1.256 31.235 32.500 -0.015 0.000 1.261 137 K HN 0.145 nan 8.250 nan 0.000 0.444 138 I N 2.203 122.739 120.570 -0.058 0.000 2.638 138 I HA 0.049 4.222 4.170 0.006 0.000 0.286 138 I C 1.353 177.436 176.117 -0.057 0.000 1.088 138 I CA 0.497 61.747 61.300 -0.083 0.000 1.397 138 I CB 1.051 38.958 38.000 -0.154 0.000 1.414 138 I HN 0.145 nan 8.210 nan 0.000 0.566 139 T N 4.122 118.647 114.554 -0.047 0.000 2.823 139 T HA 0.724 5.078 4.350 0.006 0.000 0.279 139 T C -0.504 174.193 174.700 -0.004 0.000 0.998 139 T CA -0.636 61.454 62.100 -0.018 0.000 0.994 139 T CB 1.591 70.463 68.868 0.006 0.000 0.960 139 T HN 0.527 nan 8.240 nan 0.000 0.448 140 V N 0.381 120.297 119.914 0.004 0.000 2.925 140 V HA 0.791 4.915 4.120 0.006 0.000 0.311 140 V C -0.265 175.802 176.094 -0.044 0.000 1.104 140 V CA -0.799 61.510 62.300 0.016 0.000 0.954 140 V CB 1.722 33.598 31.823 0.089 0.000 1.022 140 V HN 1.002 nan 8.190 nan 0.000 0.427 141 T N 3.272 117.784 114.554 -0.070 0.000 2.889 141 T HA 0.641 4.994 4.350 0.006 0.000 0.291 141 T C -0.184 174.428 174.700 -0.146 0.000 0.995 141 T CA -0.213 61.838 62.100 -0.081 0.000 1.092 141 T CB 1.377 70.220 68.868 -0.042 0.000 0.954 141 T HN 0.786 nan 8.240 nan 0.000 0.506 142 V N 1.805 121.656 119.914 -0.105 0.000 2.628 142 V HA 0.806 4.930 4.120 0.006 0.000 0.306 142 V C 0.524 176.614 176.094 -0.007 0.000 1.045 142 V CA -0.781 61.453 62.300 -0.109 0.000 0.905 142 V CB 1.962 33.710 31.823 -0.125 0.000 0.997 142 V HN 1.048 nan 8.190 nan 0.000 0.436 143 G N 3.950 112.791 108.800 0.068 0.000 2.609 143 G HA2 0.770 4.734 3.960 0.006 0.000 0.308 143 G HA3 0.770 4.734 3.960 0.006 0.000 0.308 143 G C -1.265 173.744 174.900 0.182 0.000 1.369 143 G CA -0.427 44.774 45.100 0.168 0.000 0.958 143 G HN 0.574 nan 8.290 nan 0.000 0.499 144 I N 1.582 122.251 120.570 0.165 0.000 2.466 144 I HA 0.667 4.840 4.170 0.006 0.000 0.289 144 I C -0.022 176.215 176.117 0.199 0.000 1.026 144 I CA -0.466 60.956 61.300 0.204 0.000 1.078 144 I CB 2.201 40.337 38.000 0.228 0.000 1.249 144 I HN 0.577 nan 8.210 nan 0.000 0.429 145 S N 3.863 119.728 115.700 0.275 0.000 2.669 145 S HA 0.186 4.660 4.470 0.006 0.000 0.266 145 S C 0.437 175.209 174.600 0.287 0.000 1.149 145 S CA -0.635 57.714 58.200 0.249 0.000 0.842 145 S CB 1.410 64.717 63.200 0.179 0.000 1.160 145 S HN 0.734 nan 8.310 nan 0.000 0.487 146 K N 0.661 121.191 120.400 0.215 0.000 2.032 146 K HA -0.161 4.162 4.320 0.006 0.000 0.209 146 K C 0.522 177.229 176.600 0.177 0.000 1.048 146 K CA 2.404 58.792 56.287 0.169 0.000 0.927 146 K CB -0.442 32.105 32.500 0.079 0.000 0.712 146 K HN 0.605 nan 8.250 nan 0.000 0.441 147 N N -1.357 117.485 118.700 0.236 0.000 2.989 147 N HA 0.138 4.881 4.740 0.006 0.000 0.338 147 N C 0.019 175.698 175.510 0.281 0.000 1.369 147 N CA -0.731 52.499 53.050 0.300 0.000 0.794 147 N CB 0.406 39.222 38.487 0.548 0.000 1.359 147 N HN -0.187 nan 8.380 nan 0.000 0.609 148 K N -0.492 120.079 120.400 0.285 0.000 2.116 148 K HA 0.068 4.392 4.320 0.006 0.000 0.203 148 K C 1.573 178.247 176.600 0.122 0.000 1.052 148 K CA 0.687 57.086 56.287 0.186 0.000 0.952 148 K CB -0.327 32.083 32.500 -0.151 0.000 0.729 148 K HN 0.201 nan 8.250 nan 0.000 0.446 149 V N 1.156 121.106 119.914 0.059 0.000 2.220 149 V HA -0.244 3.880 4.120 0.006 0.000 0.246 149 V C 1.884 177.904 176.094 -0.123 0.000 1.049 149 V CA 1.822 64.046 62.300 -0.127 0.000 1.003 149 V CB -0.496 31.102 31.823 -0.375 0.000 0.634 149 V HN 0.175 nan 8.190 nan 0.000 0.444 150 F N 0.329 120.231 119.950 -0.081 0.000 2.664 150 F HA -0.017 4.514 4.527 0.006 0.000 0.297 150 F C 2.067 177.865 175.800 -0.003 0.000 1.164 150 F CA 0.826 58.801 58.000 -0.042 0.000 1.472 150 F CB -0.548 38.441 39.000 -0.017 0.000 1.108 150 F HN 0.101 nan 8.300 nan 0.000 0.596 151 A N -0.676 122.224 122.820 0.134 0.000 1.975 151 A HA -0.047 4.276 4.320 0.006 0.000 0.215 151 A C 2.371 179.958 177.584 0.005 0.000 1.170 151 A CA 0.716 52.832 52.037 0.132 0.000 0.656 151 A CB -0.140 18.973 19.000 0.188 0.000 0.821 151 A HN 0.054 nan 8.150 nan 0.000 0.449 152 K N 0.090 120.325 120.400 -0.276 0.000 2.031 152 K HA 0.034 4.357 4.320 0.006 0.000 0.205 152 K C 1.783 178.347 176.600 -0.061 0.000 1.049 152 K CA 1.215 57.297 56.287 -0.341 0.000 0.939 152 K CB -0.444 31.818 32.500 -0.396 0.000 0.717 152 K HN 0.567 nan 8.250 nan 0.000 0.438 153 I N 1.175 121.682 120.570 -0.105 0.000 2.423 153 I HA -0.267 3.907 4.170 0.006 0.000 0.254 153 I C 2.439 178.565 176.117 0.014 0.000 1.151 153 I CA 0.887 62.136 61.300 -0.085 0.000 1.421 153 I CB -0.429 37.447 38.000 -0.207 0.000 1.079 153 I HN 0.057 nan 8.210 nan 0.000 0.431 154 A N 1.101 123.963 122.820 0.071 0.000 1.841 154 A HA -0.128 4.196 4.320 0.006 0.000 0.214 154 A C 2.585 180.235 177.584 0.110 0.000 1.195 154 A CA 1.856 53.959 52.037 0.109 0.000 0.611 154 A CB -0.949 18.140 19.000 0.148 0.000 0.835 154 A HN 0.397 nan 8.150 nan 0.000 0.443 155 A N -0.610 122.310 122.820 0.167 0.000 1.969 155 A HA -0.147 4.176 4.320 0.006 0.000 0.218 155 A C 1.777 179.426 177.584 0.109 0.000 1.169 155 A CA 1.949 54.073 52.037 0.146 0.000 0.635 155 A CB -0.605 18.532 19.000 0.228 0.000 0.810 155 A HN 0.458 nan 8.150 nan 0.000 0.445 156 D N 0.093 120.554 120.400 0.102 0.000 2.117 156 D HA -0.154 4.490 4.640 0.006 0.000 0.197 156 D C 2.106 178.434 176.300 0.048 0.000 0.987 156 D CA 1.872 55.910 54.000 0.065 0.000 0.829 156 D CB -0.275 40.540 40.800 0.025 0.000 0.961 156 D HN 0.714 nan 8.370 nan 0.000 0.460 157 M N -2.050 117.574 119.600 0.040 0.000 2.595 157 M HA 0.321 4.805 4.480 0.006 0.000 0.248 157 M C 1.311 177.633 176.300 0.036 0.000 1.119 157 M CA 0.868 56.187 55.300 0.032 0.000 1.079 157 M CB 0.650 33.265 32.600 0.025 0.000 1.472 157 M HN -0.080 nan 8.290 nan 0.000 0.501 158 A N 1.289 124.135 122.820 0.044 0.000 2.508 158 A HA 0.258 4.581 4.320 0.006 0.000 0.250 158 A C 0.537 178.137 177.584 0.026 0.000 1.208 158 A CA -0.629 51.430 52.037 0.036 0.000 0.960 158 A CB 0.137 19.162 19.000 0.043 0.000 1.099 158 A HN 0.534 nan 8.150 nan 0.000 0.542 159 K N 1.114 121.538 120.400 0.039 0.000 2.126 159 K HA 0.544 4.868 4.320 0.006 0.000 0.257 159 K C -2.726 173.884 176.600 0.016 0.000 1.007 159 K CA -1.308 54.998 56.287 0.031 0.000 0.928 159 K CB 0.685 33.229 32.500 0.073 0.000 1.013 159 K HN 0.048 nan 8.250 nan 0.000 0.473 160 P HA 0.098 nan 4.420 nan 0.000 0.283 160 P C -0.787 176.444 177.300 -0.116 0.000 1.278 160 P CA -0.555 62.458 63.100 -0.145 0.000 0.834 160 P CB 0.411 31.833 31.700 -0.463 0.000 1.150 161 N N -1.436 117.225 118.700 -0.065 0.000 2.701 161 N HA -0.162 4.581 4.740 0.006 0.000 0.250 161 N C 0.015 175.500 175.510 -0.042 0.000 1.046 161 N CA 1.234 54.256 53.050 -0.047 0.000 0.733 161 N CB -1.250 37.209 38.487 -0.047 0.000 0.973 161 N HN 0.745 nan 8.380 nan 0.000 0.541 162 G N -0.712 108.068 108.800 -0.034 0.000 3.016 162 G HA2 0.821 4.784 3.960 0.006 0.000 0.270 162 G HA3 0.821 4.784 3.960 0.006 0.000 0.270 162 G C -0.895 173.996 174.900 -0.014 0.000 1.352 162 G CA -0.451 44.640 45.100 -0.015 0.000 1.060 162 G HN 0.376 nan 8.290 nan 0.000 0.538 163 I N -1.154 119.426 120.570 0.017 0.000 2.882 163 I HA 0.643 4.816 4.170 0.006 0.000 0.298 163 I C -1.593 174.583 176.117 0.097 0.000 1.462 163 I CA -0.867 60.444 61.300 0.019 0.000 1.000 163 I CB 2.454 40.424 38.000 -0.051 0.000 1.340 163 I HN 0.675 nan 8.210 nan 0.000 0.462 164 K N 4.493 124.963 120.400 0.116 0.000 2.622 164 K HA 0.619 4.943 4.320 0.006 0.000 0.273 164 K C -2.423 174.256 176.600 0.132 0.000 0.957 164 K CA -0.539 55.829 56.287 0.135 0.000 0.861 164 K CB 2.183 34.734 32.500 0.084 0.000 1.405 164 K HN 0.354 nan 8.250 nan 0.000 0.406 165 V N 5.001 124.977 119.914 0.102 0.000 2.823 165 V HA 0.653 4.777 4.120 0.006 0.000 0.312 165 V C -1.282 174.759 176.094 -0.089 0.000 1.072 165 V CA -0.720 61.595 62.300 0.026 0.000 0.937 165 V CB 1.778 33.626 31.823 0.042 0.000 1.013 165 V HN 0.769 nan 8.190 nan 0.000 0.430 166 I N 5.438 125.908 120.570 -0.166 0.000 2.621 166 I HA 0.306 4.479 4.170 0.006 0.000 0.276 166 I C -0.599 175.309 176.117 -0.349 0.000 1.118 166 I CA -0.826 60.374 61.300 -0.167 0.000 1.159 166 I CB 0.877 38.875 38.000 -0.003 0.000 1.357 166 I HN 0.719 nan 8.210 nan 0.000 0.513 167 D N 2.409 122.534 120.400 -0.457 0.000 2.567 167 D HA -0.140 4.503 4.640 0.006 0.000 0.228 167 D C 0.668 176.839 176.300 -0.215 0.000 1.185 167 D CA 0.207 53.934 54.000 -0.456 0.000 0.874 167 D CB 0.748 41.403 40.800 -0.242 0.000 1.219 167 D HN 0.336 nan 8.370 nan 0.000 0.494 168 D N -0.281 120.084 120.400 -0.058 0.000 2.265 168 D HA -0.186 4.457 4.640 0.006 0.000 0.208 168 D C 1.587 177.831 176.300 -0.093 0.000 0.977 168 D CA 1.033 55.005 54.000 -0.046 0.000 0.871 168 D CB -0.026 40.799 40.800 0.042 0.000 0.925 168 D HN 0.658 nan 8.370 nan 0.000 0.485 169 E N 0.912 121.067 120.200 -0.076 0.000 2.204 169 E HA -0.217 4.136 4.350 0.006 0.000 0.194 169 E C 1.700 178.248 176.600 -0.086 0.000 0.989 169 E CA 0.814 57.173 56.400 -0.068 0.000 0.824 169 E CB 0.101 29.771 29.700 -0.049 0.000 0.756 169 E HN 0.423 nan 8.360 nan 0.000 0.477 170 E N 0.135 120.268 120.200 -0.112 0.000 2.170 170 E HA -0.046 4.308 4.350 0.006 0.000 0.191 170 E C 1.723 178.240 176.600 -0.138 0.000 0.981 170 E CA 0.395 56.739 56.400 -0.094 0.000 0.830 170 E CB 0.380 30.030 29.700 -0.084 0.000 0.775 170 E HN 0.092 nan 8.360 nan 0.000 0.470 171 V N 1.508 121.240 119.914 -0.304 0.000 3.488 171 V HA -0.107 4.016 4.120 0.006 0.000 0.273 171 V C 1.609 177.465 176.094 -0.397 0.000 1.209 171 V CA 1.147 63.019 62.300 -0.713 0.000 1.179 171 V CB -0.442 30.874 31.823 -0.845 0.000 0.842 171 V HN 0.070 nan 8.190 nan 0.000 0.515 172 K N 0.081 120.379 120.400 -0.170 0.000 2.474 172 K HA 0.201 4.524 4.320 0.006 0.000 0.202 172 K C 1.987 178.573 176.600 -0.022 0.000 1.248 172 K CA 0.297 56.536 56.287 -0.079 0.000 0.946 172 K CB 0.036 32.495 32.500 -0.069 0.000 1.102 172 K HN 0.277 nan 8.250 nan 0.000 0.541 173 R N 0.226 120.717 120.500 -0.016 0.000 2.200 173 R HA 0.142 4.485 4.340 0.006 0.000 0.208 173 R C 1.172 177.494 176.300 0.038 0.000 1.033 173 R CA 0.831 56.935 56.100 0.006 0.000 1.000 173 R CB 0.092 30.391 30.300 -0.002 0.000 0.906 173 R HN 0.103 nan 8.270 nan 0.000 0.462 174 L N 0.327 121.602 121.223 0.086 0.000 2.416 174 L HA 0.035 4.379 4.340 0.006 0.000 0.216 174 L C 1.921 178.875 176.870 0.140 0.000 1.098 174 L CA -0.074 54.847 54.840 0.135 0.000 0.840 174 L CB -0.128 42.085 42.059 0.256 0.000 0.981 174 L HN 0.143 nan 8.230 nan 0.000 0.462 175 I N 1.181 121.846 120.570 0.158 0.000 2.335 175 I HA -0.239 3.935 4.170 0.006 0.000 0.251 175 I C 2.403 178.550 176.117 0.052 0.000 1.129 175 I CA 1.671 63.047 61.300 0.127 0.000 1.402 175 I CB -0.749 37.306 38.000 0.092 0.000 1.069 175 I HN 0.470 nan 8.210 nan 0.000 0.424 176 R N -0.276 120.246 120.500 0.037 0.000 2.334 176 R HA 0.159 4.503 4.340 0.006 0.000 0.212 176 R C 1.384 177.691 176.300 0.011 0.000 0.897 176 R CA 0.073 56.183 56.100 0.016 0.000 1.056 176 R CB 0.194 30.500 30.300 0.010 0.000 1.046 176 R HN 0.241 nan 8.270 nan 0.000 0.513 177 E N 1.218 121.429 120.200 0.018 0.000 2.152 177 E HA 0.046 4.399 4.350 0.006 0.000 0.195 177 E C 0.493 177.093 176.600 -0.000 0.000 0.934 177 E CA -0.134 56.272 56.400 0.009 0.000 0.869 177 E CB -0.222 29.486 29.700 0.014 0.000 0.842 177 E HN 0.038 nan 8.360 nan 0.000 0.472 178 L N 3.935 125.158 121.223 0.001 0.000 2.640 178 L HA -0.055 4.289 4.340 0.006 0.000 0.280 178 L C 0.160 177.006 176.870 -0.039 0.000 1.229 178 L CA 0.419 55.243 54.840 -0.026 0.000 0.919 178 L CB -0.043 41.985 42.059 -0.052 0.000 1.168 178 L HN -0.040 nan 8.230 nan 0.000 0.496 179 D N 3.690 124.066 120.400 -0.040 0.000 2.346 179 D HA -0.101 4.543 4.640 0.006 0.000 0.236 179 D C 1.078 177.345 176.300 -0.056 0.000 1.259 179 D CA 0.102 54.078 54.000 -0.040 0.000 0.898 179 D CB 1.049 41.829 40.800 -0.035 0.000 1.178 179 D HN 0.647 nan 8.370 nan 0.000 0.457 180 I N 1.029 121.568 120.570 -0.051 0.000 3.226 180 I HA -0.062 4.112 4.170 0.006 0.000 0.277 180 I C 2.008 178.090 176.117 -0.058 0.000 1.243 180 I CA 0.705 61.968 61.300 -0.062 0.000 1.459 180 I CB -0.066 37.903 38.000 -0.052 0.000 1.093 180 I HN 0.439 nan 8.210 nan 0.000 0.453 181 A N -0.528 122.263 122.820 -0.048 0.000 2.016 181 A HA -0.094 4.229 4.320 0.006 0.000 0.217 181 A C 1.639 179.193 177.584 -0.049 0.000 1.162 181 A CA 1.308 53.321 52.037 -0.041 0.000 0.662 181 A CB -0.449 18.531 19.000 -0.032 0.000 0.812 181 A HN 0.374 nan 8.150 nan 0.000 0.450 182 D N 0.112 120.476 120.400 -0.060 0.000 2.324 182 D HA 0.119 4.762 4.640 0.006 0.000 0.235 182 D C -0.181 176.056 176.300 -0.105 0.000 1.095 182 D CA 0.319 54.277 54.000 -0.071 0.000 0.871 182 D CB 0.121 40.880 40.800 -0.070 0.000 0.906 182 D HN 0.157 nan 8.370 nan 0.000 0.522 183 V N 2.254 122.105 119.914 -0.104 0.000 2.364 183 V HA 0.177 4.301 4.120 0.006 0.000 0.272 183 V C -2.134 173.917 176.094 -0.072 0.000 1.036 183 V CA -1.922 60.296 62.300 -0.136 0.000 0.880 183 V CB 1.168 32.905 31.823 -0.142 0.000 0.991 183 V HN -0.158 nan 8.190 nan 0.000 0.460 184 P HA 0.118 nan 4.420 nan 0.000 0.255 184 P C 0.999 178.323 177.300 0.039 0.000 1.161 184 P CA 1.600 64.678 63.100 -0.038 0.000 0.768 184 P CB 0.163 31.817 31.700 -0.078 0.000 0.746 185 G N 3.108 111.908 108.800 -0.000 0.000 2.211 185 G HA2 -0.155 3.808 3.960 0.006 0.000 0.201 185 G HA3 -0.155 3.808 3.960 0.006 0.000 0.201 185 G C -0.084 174.824 174.900 0.014 0.000 0.997 185 G CA -0.608 44.483 45.100 -0.016 0.000 0.652 185 G HN 0.436 nan 8.290 nan 0.000 0.500 186 I N 2.317 122.896 120.570 0.015 0.000 2.312 186 I HA 0.618 4.792 4.170 0.006 0.000 0.290 186 I C 0.922 177.031 176.117 -0.013 0.000 1.008 186 I CA -0.442 60.859 61.300 0.002 0.000 1.226 186 I CB 0.540 38.535 38.000 -0.008 0.000 1.371 186 I HN 0.178 nan 8.210 nan 0.000 0.468 187 G N 4.343 113.135 108.800 -0.014 0.000 2.568 187 G HA2 0.320 4.283 3.960 0.006 0.000 0.313 187 G HA3 0.320 4.283 3.960 0.006 0.000 0.313 187 G C 0.696 175.586 174.900 -0.016 0.000 1.227 187 G CA -0.499 44.591 45.100 -0.016 0.000 0.979 187 G HN 0.499 nan 8.290 nan 0.000 0.486 188 N N 0.017 118.707 118.700 -0.016 0.000 2.069 188 N HA -0.185 4.558 4.740 0.006 0.000 0.196 188 N C 2.161 177.662 175.510 -0.015 0.000 1.024 188 N CA 1.084 54.125 53.050 -0.015 0.000 0.869 188 N CB -0.189 38.290 38.487 -0.014 0.000 1.035 188 N HN 0.379 nan 8.380 nan 0.000 0.434 189 I N 0.949 121.511 120.570 -0.014 0.000 2.335 189 I HA -0.192 3.981 4.170 0.006 0.000 0.251 189 I C 1.776 177.884 176.117 -0.015 0.000 1.129 189 I CA 1.373 62.665 61.300 -0.013 0.000 1.402 189 I CB -1.444 36.548 38.000 -0.013 0.000 1.069 189 I HN 0.172 nan 8.210 nan 0.000 0.424 190 T N 0.569 115.114 114.554 -0.015 0.000 3.009 190 T HA 0.150 4.504 4.350 0.006 0.000 0.258 190 T C 1.880 176.569 174.700 -0.018 0.000 1.063 190 T CA 0.844 62.934 62.100 -0.015 0.000 1.139 190 T CB -0.050 68.812 68.868 -0.010 0.000 0.890 190 T HN 0.385 nan 8.240 nan 0.000 0.471 191 A N 1.357 124.166 122.820 -0.018 0.000 2.216 191 A HA -0.044 4.280 4.320 0.006 0.000 0.214 191 A C 2.065 179.636 177.584 -0.021 0.000 1.160 191 A CA 0.950 52.974 52.037 -0.021 0.000 0.725 191 A CB -0.205 18.781 19.000 -0.022 0.000 0.784 191 A HN 0.267 nan 8.150 nan 0.000 0.472 192 E N 0.316 120.504 120.200 -0.019 0.000 2.083 192 E HA -0.012 4.341 4.350 0.006 0.000 0.193 192 E C 1.742 178.330 176.600 -0.019 0.000 0.950 192 E CA 0.886 57.276 56.400 -0.018 0.000 0.849 192 E CB -0.637 29.053 29.700 -0.015 0.000 0.827 192 E HN 0.603 nan 8.360 nan 0.000 0.465 193 K N 1.171 121.559 120.400 -0.020 0.000 2.077 193 K HA -0.172 4.151 4.320 0.006 0.000 0.213 193 K C 2.345 178.929 176.600 -0.026 0.000 1.051 193 K CA 1.495 57.768 56.287 -0.023 0.000 0.929 193 K CB -0.479 32.006 32.500 -0.025 0.000 0.715 193 K HN 0.038 nan 8.250 nan 0.000 0.451 194 L N 0.775 121.981 121.223 -0.028 0.000 2.012 194 L HA -0.212 4.131 4.340 0.006 0.000 0.210 194 L C 2.281 179.135 176.870 -0.027 0.000 1.073 194 L CA 1.191 56.012 54.840 -0.032 0.000 0.748 194 L CB -0.353 41.686 42.059 -0.033 0.000 0.891 194 L HN 0.043 nan 8.230 nan 0.000 0.431 195 K N 0.328 120.714 120.400 -0.023 0.000 2.209 195 K HA -0.169 4.154 4.320 0.006 0.000 0.204 195 K C 1.952 178.541 176.600 -0.018 0.000 1.048 195 K CA 1.097 57.372 56.287 -0.020 0.000 0.940 195 K CB -0.233 32.256 32.500 -0.018 0.000 0.729 195 K HN 0.163 nan 8.250 nan 0.000 0.451 196 K N 0.147 120.536 120.400 -0.018 0.000 2.288 196 K HA 0.019 4.342 4.320 0.006 0.000 0.201 196 K C 1.253 177.843 176.600 -0.017 0.000 1.048 196 K CA 0.676 56.953 56.287 -0.016 0.000 0.956 196 K CB 0.189 32.679 32.500 -0.016 0.000 0.746 196 K HN 0.020 nan 8.250 nan 0.000 0.461 197 L N -0.604 120.607 121.223 -0.020 0.000 2.509 197 L HA 0.141 4.485 4.340 0.006 0.000 0.222 197 L C 1.389 178.249 176.870 -0.017 0.000 1.123 197 L CA 1.286 56.113 54.840 -0.021 0.000 0.856 197 L CB 0.130 42.172 42.059 -0.029 0.000 0.985 197 L HN 0.686 nan 8.230 nan 0.000 0.456 198 G N 0.239 109.029 108.800 -0.017 0.000 2.391 198 G HA2 -0.219 3.745 3.960 0.006 0.000 0.204 198 G HA3 -0.219 3.745 3.960 0.006 0.000 0.204 198 G C 0.476 175.367 174.900 -0.016 0.000 1.012 198 G CA -0.311 44.780 45.100 -0.014 0.000 0.651 198 G HN 0.193 nan 8.290 nan 0.000 0.494 199 I N 1.654 122.212 120.570 -0.020 0.000 2.815 199 I HA 0.113 4.287 4.170 0.006 0.000 0.291 199 I C 1.151 177.254 176.117 -0.024 0.000 1.209 199 I CA 0.561 61.847 61.300 -0.023 0.000 1.431 199 I CB 0.376 38.358 38.000 -0.030 0.000 1.351 199 I HN 0.274 nan 8.210 nan 0.000 0.585 200 N N 2.825 121.511 118.700 -0.024 0.000 3.137 200 N HA 0.112 4.856 4.740 0.006 0.000 0.265 200 N C -0.186 175.306 175.510 -0.029 0.000 0.926 200 N CA -0.079 52.956 53.050 -0.025 0.000 1.169 200 N CB 0.325 38.800 38.487 -0.019 0.000 1.394 200 N HN 0.378 nan 8.380 nan 0.000 1.009 201 K N 2.290 122.675 120.400 -0.024 0.000 2.168 201 K HA 0.195 4.519 4.320 0.006 0.000 0.258 201 K C 1.484 178.065 176.600 -0.031 0.000 1.010 201 K CA -0.291 55.980 56.287 -0.025 0.000 0.929 201 K CB 1.128 33.619 32.500 -0.014 0.000 0.998 201 K HN 0.121 nan 8.250 nan 0.000 0.479 202 L N 1.381 122.580 121.223 -0.039 0.000 1.952 202 L HA -0.321 4.022 4.340 0.006 0.000 0.236 202 L C 2.280 179.131 176.870 -0.031 0.000 1.092 202 L CA 1.969 56.779 54.840 -0.050 0.000 0.817 202 L CB -0.600 41.436 42.059 -0.038 0.000 0.907 202 L HN 0.535 nan 8.230 nan 0.000 0.438 203 V N 0.499 120.408 119.914 -0.009 0.000 2.396 203 V HA -0.434 3.689 4.120 0.006 0.000 0.268 203 V C 1.866 177.958 176.094 -0.004 0.000 1.129 203 V CA 2.593 64.892 62.300 -0.001 0.000 1.118 203 V CB -0.687 31.140 31.823 0.006 0.000 0.707 203 V HN 0.621 nan 8.190 nan 0.000 0.458 204 D N -0.008 120.386 120.400 -0.010 0.000 2.354 204 D HA -0.114 4.529 4.640 0.006 0.000 0.216 204 D C 2.089 178.384 176.300 -0.009 0.000 0.970 204 D CA 1.595 55.590 54.000 -0.009 0.000 0.905 204 D CB -0.340 40.452 40.800 -0.013 0.000 0.903 204 D HN 0.828 nan 8.370 nan 0.000 0.508 205 T N -1.830 112.716 114.554 -0.014 0.000 3.163 205 T HA 0.002 4.356 4.350 0.006 0.000 0.260 205 T C 1.693 176.403 174.700 0.017 0.000 1.156 205 T CA 0.283 62.375 62.100 -0.014 0.000 1.072 205 T CB -0.202 68.646 68.868 -0.032 0.000 0.937 205 T HN 0.135 nan 8.240 nan 0.000 0.528 206 L N -0.059 121.180 121.223 0.027 0.000 2.537 206 L HA 0.194 4.537 4.340 0.006 0.000 0.224 206 L C 2.755 179.651 176.870 0.044 0.000 1.065 206 L CA 0.182 55.053 54.840 0.052 0.000 0.860 206 L CB 0.011 42.096 42.059 0.043 0.000 1.086 206 L HN 0.246 nan 8.230 nan 0.000 0.482 207 S N 0.445 116.160 115.700 0.024 0.000 2.378 207 S HA -0.167 4.306 4.470 0.006 0.000 0.221 207 S C 1.082 175.696 174.600 0.023 0.000 1.037 207 S CA 0.646 58.858 58.200 0.019 0.000 1.069 207 S CB -0.282 62.922 63.200 0.008 0.000 1.006 207 S HN 0.141 nan 8.310 nan 0.000 0.423 208 I N 2.833 123.412 120.570 0.015 0.000 3.045 208 I HA 0.010 4.183 4.170 0.006 0.000 0.288 208 I C 0.453 176.590 176.117 0.034 0.000 1.238 208 I CA -0.205 61.102 61.300 0.012 0.000 1.396 208 I CB -0.053 37.942 38.000 -0.009 0.000 1.355 208 I HN 0.237 nan 8.210 nan 0.000 0.601 209 E N 5.255 125.476 120.200 0.035 0.000 2.415 209 E HA -0.131 4.222 4.350 0.006 0.000 0.262 209 E C 0.493 177.147 176.600 0.089 0.000 1.038 209 E CA 0.128 56.570 56.400 0.069 0.000 0.921 209 E CB 0.250 29.981 29.700 0.051 0.000 0.950 209 E HN 0.531 nan 8.360 nan 0.000 0.438 210 F N 1.919 121.870 119.950 0.002 0.000 2.293 210 F HA -0.128 4.403 4.527 0.006 0.000 0.300 210 F C 1.170 176.974 175.800 0.006 0.000 1.086 210 F CA 1.278 59.281 58.000 0.005 0.000 1.375 210 F CB 0.393 39.397 39.000 0.006 0.000 1.045 210 F HN 0.364 nan 8.300 nan 0.000 0.516 211 D N -0.708 119.782 120.400 0.150 0.000 2.355 211 D HA -0.063 4.580 4.640 0.006 0.000 0.218 211 D C 1.845 178.140 176.300 -0.008 0.000 1.004 211 D CA 0.479 54.524 54.000 0.074 0.000 0.880 211 D CB -0.039 40.813 40.800 0.087 0.000 0.911 211 D HN 0.061 nan 8.370 nan 0.000 0.528 212 K N -0.101 120.283 120.400 -0.025 0.000 2.305 212 K HA 0.120 4.443 4.320 0.006 0.000 0.199 212 K C 1.335 177.880 176.600 -0.091 0.000 1.047 212 K CA 0.412 56.674 56.287 -0.041 0.000 0.976 212 K CB 0.068 32.555 32.500 -0.021 0.000 0.765 212 K HN 0.026 nan 8.250 nan 0.000 0.474 213 L N 0.948 122.065 121.223 -0.177 0.000 1.995 213 L HA -0.001 4.342 4.340 0.006 0.000 0.206 213 L C 2.228 178.974 176.870 -0.206 0.000 1.098 213 L CA 1.599 56.296 54.840 -0.239 0.000 0.762 213 L CB -0.865 40.921 42.059 -0.454 0.000 0.900 213 L HN 0.096 nan 8.230 nan 0.000 0.441 214 K N 0.071 120.305 120.400 -0.277 0.000 2.127 214 K HA -0.333 3.990 4.320 0.006 0.000 0.222 214 K C 1.827 178.382 176.600 -0.075 0.000 1.034 214 K CA 2.455 58.652 56.287 -0.149 0.000 0.955 214 K CB -1.069 31.388 32.500 -0.071 0.000 0.786 214 K HN 0.460 nan 8.250 nan 0.000 0.465 215 G N 0.418 109.184 108.800 -0.058 0.000 2.448 215 G HA2 -0.197 3.767 3.960 0.006 0.000 0.218 215 G HA3 -0.197 3.767 3.960 0.006 0.000 0.218 215 G C 1.413 176.291 174.900 -0.038 0.000 1.135 215 G CA 0.865 45.944 45.100 -0.035 0.000 0.784 215 G HN 0.502 nan 8.290 nan 0.000 0.543 216 M N 0.230 119.799 119.600 -0.052 0.000 2.534 216 M HA 0.366 4.849 4.480 0.006 0.000 0.263 216 M C 1.666 177.940 176.300 -0.044 0.000 1.152 216 M CA 0.835 56.109 55.300 -0.044 0.000 1.145 216 M CB 0.302 32.875 32.600 -0.046 0.000 1.333 216 M HN 0.282 nan 8.290 nan 0.000 0.477 217 I N -3.055 117.481 120.570 -0.057 0.000 4.219 217 I HA 0.578 4.752 4.170 0.006 0.000 0.329 217 I C 0.401 176.493 176.117 -0.042 0.000 1.427 217 I CA -0.232 61.041 61.300 -0.045 0.000 1.151 217 I CB 0.079 38.051 38.000 -0.047 0.000 1.369 217 I HN 0.257 nan 8.210 nan 0.000 0.521 218 G N 1.927 110.700 108.800 -0.046 0.000 2.787 218 G HA2 -0.225 3.738 3.960 0.006 0.000 0.685 218 G HA3 -0.225 3.738 3.960 0.006 0.000 0.685 218 G C -0.097 174.775 174.900 -0.045 0.000 1.437 218 G CA 0.253 45.333 45.100 -0.032 0.000 0.872 218 G HN 0.497 nan 8.290 nan 0.000 0.566 219 E N 0.284 120.475 120.200 -0.014 0.000 2.190 219 E HA 0.242 4.595 4.350 0.006 0.000 0.191 219 E C 2.893 179.525 176.600 0.053 0.000 0.978 219 E CA 1.065 57.471 56.400 0.010 0.000 0.839 219 E CB -0.060 29.688 29.700 0.079 0.000 0.787 219 E HN 0.834 nan 8.360 nan 0.000 0.473 220 A N 1.524 124.371 122.820 0.044 0.000 1.883 220 A HA -0.274 4.049 4.320 0.006 0.000 0.217 220 A C 2.065 179.707 177.584 0.097 0.000 1.186 220 A CA 1.890 53.962 52.037 0.059 0.000 0.624 220 A CB -0.319 18.690 19.000 0.015 0.000 0.822 220 A HN 0.003 nan 8.150 nan 0.000 0.444 221 K N -0.191 120.249 120.400 0.066 0.000 2.026 221 K HA 0.015 4.339 4.320 0.006 0.000 0.208 221 K C 2.118 178.789 176.600 0.119 0.000 1.048 221 K CA 1.517 57.877 56.287 0.123 0.000 0.929 221 K CB -0.572 31.960 32.500 0.052 0.000 0.713 221 K HN 0.353 nan 8.250 nan 0.000 0.439 222 A N 1.059 123.872 122.820 -0.012 0.000 1.859 222 A HA -0.251 4.073 4.320 0.006 0.000 0.217 222 A C 2.141 179.747 177.584 0.036 0.000 1.198 222 A CA 2.172 54.122 52.037 -0.145 0.000 0.629 222 A CB -0.684 18.026 19.000 -0.483 0.000 0.830 222 A HN 0.377 nan 8.150 nan 0.000 0.446 223 R N -2.332 118.283 120.500 0.190 0.000 2.127 223 R HA -0.161 4.182 4.340 0.006 0.000 0.238 223 R C 2.157 178.601 176.300 0.240 0.000 1.134 223 R CA 1.611 57.888 56.100 0.295 0.000 0.975 223 R CB -0.504 29.955 30.300 0.266 0.000 0.865 223 R HN 0.740 nan 8.270 nan 0.000 0.447 224 Y N 1.346 121.704 120.300 0.097 0.000 2.133 224 Y HA -0.140 4.413 4.550 0.006 0.000 0.287 224 Y C 1.820 177.762 175.900 0.070 0.000 1.134 224 Y CA 1.380 59.539 58.100 0.098 0.000 1.133 224 Y CB -0.354 38.139 38.460 0.055 0.000 0.987 224 Y HN -0.087 nan 8.280 nan 0.000 0.502 225 L N -0.632 120.457 121.223 -0.224 0.000 2.156 225 L HA -0.151 4.192 4.340 0.006 0.000 0.208 225 L C 2.382 179.170 176.870 -0.137 0.000 1.095 225 L CA 0.958 55.612 54.840 -0.310 0.000 0.770 225 L CB -0.442 41.518 42.059 -0.164 0.000 0.914 225 L HN 0.229 nan 8.230 nan 0.000 0.439 226 I N -0.983 119.584 120.570 -0.006 0.000 2.179 226 I HA -0.329 3.845 4.170 0.006 0.000 0.242 226 I C 2.823 178.972 176.117 0.053 0.000 1.088 226 I CA 1.373 62.716 61.300 0.073 0.000 1.357 226 I CB -0.328 37.807 38.000 0.224 0.000 1.051 226 I HN 0.183 nan 8.210 nan 0.000 0.409 227 S N 0.888 116.631 115.700 0.071 0.000 2.365 227 S HA -0.218 4.255 4.470 0.006 0.000 0.221 227 S C 2.101 176.755 174.600 0.090 0.000 1.037 227 S CA 1.712 59.976 58.200 0.107 0.000 1.060 227 S CB -0.528 62.794 63.200 0.204 0.000 0.974 227 S HN 0.333 nan 8.310 nan 0.000 0.427 228 L N 1.105 122.332 121.223 0.007 0.000 2.129 228 L HA -0.154 4.190 4.340 0.006 0.000 0.212 228 L C 2.790 179.681 176.870 0.034 0.000 1.087 228 L CA 1.181 56.013 54.840 -0.013 0.000 0.757 228 L CB -0.602 41.303 42.059 -0.257 0.000 0.896 228 L HN 0.462 nan 8.230 nan 0.000 0.434 229 A N 0.033 122.850 122.820 -0.004 0.000 1.969 229 A HA -0.155 4.168 4.320 0.006 0.000 0.218 229 A C 2.178 179.780 177.584 0.030 0.000 1.169 229 A CA 1.216 53.262 52.037 0.014 0.000 0.635 229 A CB -0.343 18.658 19.000 0.002 0.000 0.810 229 A HN 0.391 nan 8.150 nan 0.000 0.445 230 R N -1.087 119.435 120.500 0.038 0.000 2.356 230 R HA 0.075 4.418 4.340 0.006 0.000 0.234 230 R C 0.302 176.621 176.300 0.032 0.000 0.929 230 R CA 0.475 56.594 56.100 0.033 0.000 1.084 230 R CB 0.035 30.357 30.300 0.035 0.000 1.105 230 R HN 0.470 nan 8.270 nan 0.000 0.515 231 D N 0.474 120.898 120.400 0.040 0.000 2.880 231 D HA -0.273 4.370 4.640 0.006 0.000 0.198 231 D C 1.077 177.414 176.300 0.063 0.000 1.059 231 D CA 1.698 55.712 54.000 0.023 0.000 1.019 231 D CB -0.427 40.361 40.800 -0.020 0.000 1.112 231 D HN 0.497 nan 8.370 nan 0.000 0.424 232 E N -0.629 119.618 120.200 0.078 0.000 1.996 232 E HA -0.211 4.143 4.350 0.006 0.000 0.197 232 E C 1.614 178.296 176.600 0.136 0.000 1.002 232 E CA 1.574 58.020 56.400 0.077 0.000 0.840 232 E CB -0.309 29.426 29.700 0.059 0.000 0.786 232 E HN 0.365 nan 8.360 nan 0.000 0.469 233 Y N 1.762 122.080 120.300 0.029 0.000 2.583 233 Y HA -0.487 4.066 4.550 0.006 0.000 0.478 233 Y C 0.547 176.474 175.900 0.044 0.000 0.956 233 Y CA 3.027 61.156 58.100 0.049 0.000 3.192 233 Y CB -1.473 37.030 38.460 0.071 0.000 0.953 233 Y HN 0.644 nan 8.280 nan 0.000 0.592 234 N N 1.960 120.577 118.700 -0.139 0.000 2.558 234 N HA -0.234 4.509 4.740 0.006 0.000 0.302 234 N C -0.791 174.481 175.510 -0.396 0.000 1.322 234 N CA 1.384 54.321 53.050 -0.187 0.000 0.687 234 N CB -0.525 37.923 38.487 -0.065 0.000 0.992 234 N HN 0.747 nan 8.380 nan 0.000 0.524 235 E N 3.623 123.542 120.200 -0.468 0.000 2.288 235 E HA 0.537 4.891 4.350 0.006 0.000 0.268 235 E C -2.618 173.872 176.600 -0.183 0.000 0.885 235 E CA -1.782 54.391 56.400 -0.377 0.000 0.767 235 E CB 1.935 31.307 29.700 -0.545 0.000 1.220 235 E HN 0.384 nan 8.360 nan 0.000 0.427 236 P HA 0.255 nan 4.420 nan 0.000 0.280 236 P C -0.193 177.059 177.300 -0.080 0.000 1.244 236 P CA -0.427 62.624 63.100 -0.081 0.000 0.784 236 P CB 0.723 32.386 31.700 -0.062 0.000 0.913 237 I N 3.924 124.465 120.570 -0.048 0.000 2.752 237 I HA 0.052 4.226 4.170 0.006 0.000 0.287 237 I C 1.274 177.377 176.117 -0.023 0.000 1.188 237 I CA 0.890 62.167 61.300 -0.038 0.000 1.427 237 I CB -0.120 37.900 38.000 0.034 0.000 1.365 237 I HN 0.179 nan 8.210 nan 0.000 0.585 238 R N 3.784 124.270 120.500 -0.023 0.000 2.515 238 R HA 0.218 4.562 4.340 0.006 0.000 0.291 238 R C 0.954 177.267 176.300 0.022 0.000 1.046 238 R CA -0.195 55.902 56.100 -0.006 0.000 0.914 238 R CB 1.301 31.585 30.300 -0.027 0.000 1.191 238 R HN 0.849 nan 8.270 nan 0.000 0.435 239 T N -0.169 114.405 114.554 0.033 0.000 2.736 239 T HA -0.320 4.034 4.350 0.006 0.000 0.265 239 T C 0.855 175.584 174.700 0.049 0.000 1.031 239 T CA 1.399 63.526 62.100 0.045 0.000 1.155 239 T CB -0.114 68.776 68.868 0.037 0.000 0.849 239 T HN 0.791 nan 8.240 nan 0.000 0.471 240 R N 0.191 120.712 120.500 0.035 0.000 1.138 240 R HA -0.109 4.234 4.340 0.006 0.000 0.413 240 R C -1.106 175.220 176.300 0.044 0.000 1.362 240 R CA 0.614 56.736 56.100 0.035 0.000 1.394 240 R CB -0.748 29.578 30.300 0.044 0.000 3.813 240 R HN 0.817 nan 8.270 nan 0.000 0.482 241 V N 1.866 121.805 119.914 0.042 0.000 2.623 241 V HA 0.538 4.662 4.120 0.006 0.000 0.304 241 V C 0.397 176.529 176.094 0.064 0.000 1.054 241 V CA -1.138 61.197 62.300 0.057 0.000 0.882 241 V CB 1.726 33.586 31.823 0.062 0.000 1.002 241 V HN 0.792 nan 8.190 nan 0.000 0.424 242 R N 3.050 123.601 120.500 0.085 0.000 2.537 242 R HA 0.168 4.511 4.340 0.006 0.000 0.281 242 R C 0.300 176.677 176.300 0.127 0.000 0.988 242 R CA 0.493 56.653 56.100 0.101 0.000 1.077 242 R CB 0.532 30.906 30.300 0.123 0.000 0.932 242 R HN 0.950 nan 8.270 nan 0.000 0.409 243 K N 0.653 121.082 120.400 0.048 0.000 3.239 243 K HA 0.258 4.581 4.320 0.006 0.000 0.204 243 K C -0.839 175.614 176.600 -0.244 0.000 1.126 243 K CA -0.521 55.706 56.287 -0.100 0.000 0.948 243 K CB 1.074 33.503 32.500 -0.118 0.000 0.818 243 K HN 0.383 nan 8.250 nan 0.000 0.480 244 S N 0.736 116.410 115.700 -0.043 0.000 2.751 244 S HA 0.427 4.900 4.470 0.006 0.000 0.289 244 S C -1.976 172.760 174.600 0.227 0.000 0.965 244 S CA -0.804 57.404 58.200 0.013 0.000 0.855 244 S CB 0.896 64.063 63.200 -0.055 0.000 1.068 244 S HN 0.261 nan 8.310 nan 0.000 0.462 245 I N 1.675 122.425 120.570 0.301 0.000 2.994 245 I HA 0.925 5.099 4.170 0.006 0.000 0.306 245 I C 0.493 176.772 176.117 0.270 0.000 1.195 245 I CA -0.045 61.402 61.300 0.245 0.000 1.001 245 I CB 1.657 39.776 38.000 0.198 0.000 1.244 245 I HN 1.137 nan 8.210 nan 0.000 0.437 246 G N 2.462 111.390 108.800 0.214 0.000 2.384 246 G HA2 0.494 4.458 3.960 0.006 0.000 0.300 246 G HA3 0.494 4.458 3.960 0.006 0.000 0.300 246 G C -2.003 173.003 174.900 0.177 0.000 1.582 246 G CA -0.839 44.409 45.100 0.247 0.000 0.875 246 G HN 0.603 nan 8.290 nan 0.000 0.628 247 R N -0.347 120.266 120.500 0.189 0.000 2.778 247 R HA 0.866 5.210 4.340 0.006 0.000 0.277 247 R C -0.785 175.588 176.300 0.121 0.000 0.977 247 R CA -0.904 55.283 56.100 0.145 0.000 0.950 247 R CB 1.418 31.811 30.300 0.156 0.000 1.165 247 R HN 0.473 nan 8.270 nan 0.000 0.474 248 I N 5.081 125.704 120.570 0.087 0.000 2.649 248 I HA 0.216 4.389 4.170 0.006 0.000 0.275 248 I C -0.034 176.101 176.117 0.030 0.000 1.153 248 I CA -1.070 60.263 61.300 0.054 0.000 1.069 248 I CB 1.431 39.455 38.000 0.040 0.000 1.227 248 I HN 0.434 nan 8.210 nan 0.000 0.505 249 V N 1.766 121.696 119.914 0.026 0.000 3.503 249 V HA 0.512 4.636 4.120 0.006 0.000 0.300 249 V C 0.518 176.543 176.094 -0.116 0.000 1.099 249 V CA 0.099 62.396 62.300 -0.005 0.000 1.117 249 V CB 0.901 32.759 31.823 0.059 0.000 1.122 249 V HN 0.723 nan 8.190 nan 0.000 0.476 250 T N 2.055 116.512 114.554 -0.162 0.000 2.786 250 T HA 0.566 4.919 4.350 0.006 0.000 0.283 250 T C -0.220 174.214 174.700 -0.443 0.000 0.992 250 T CA -0.730 61.236 62.100 -0.223 0.000 0.954 250 T CB 1.119 69.930 68.868 -0.094 0.000 0.934 250 T HN 0.660 nan 8.240 nan 0.000 0.440 251 M N 3.465 122.733 119.600 -0.553 0.000 2.252 251 M HA 0.125 4.608 4.480 0.006 0.000 0.348 251 M C 1.415 177.636 176.300 -0.133 0.000 1.334 251 M CA -0.202 54.733 55.300 -0.609 0.000 1.071 251 M CB 0.469 32.886 32.600 -0.304 0.000 1.763 251 M HN 0.610 nan 8.290 nan 0.000 0.452 252 K N 2.604 123.073 120.400 0.115 0.000 2.152 252 K HA -0.132 4.191 4.320 0.006 0.000 0.206 252 K C 0.438 177.106 176.600 0.113 0.000 1.048 252 K CA 1.371 57.748 56.287 0.150 0.000 0.933 252 K CB -0.042 32.584 32.500 0.209 0.000 0.721 252 K HN 0.752 nan 8.250 nan 0.000 0.447 253 R N -0.351 120.209 120.500 0.101 0.000 2.629 253 R HA 0.294 4.638 4.340 0.006 0.000 0.266 253 R C -0.955 175.380 176.300 0.057 0.000 1.051 253 R CA -0.824 55.325 56.100 0.082 0.000 0.895 253 R CB 0.414 30.765 30.300 0.086 0.000 1.246 253 R HN -0.248 nan 8.270 nan 0.000 0.459 254 N N 0.912 119.636 118.700 0.040 0.000 2.294 254 N HA 0.023 4.766 4.740 0.006 0.000 0.248 254 N C -0.758 174.774 175.510 0.037 0.000 1.242 254 N CA 0.616 53.680 53.050 0.024 0.000 0.848 254 N CB 1.103 39.602 38.487 0.020 0.000 1.084 254 N HN 0.609 nan 8.380 nan 0.000 0.457 255 S N 0.828 116.547 115.700 0.033 0.000 2.548 255 S HA 0.388 4.862 4.470 0.006 0.000 0.276 255 S C 0.215 174.833 174.600 0.031 0.000 1.129 255 S CA -0.805 57.423 58.200 0.046 0.000 0.931 255 S CB 1.595 64.846 63.200 0.086 0.000 1.068 255 S HN 0.661 nan 8.310 nan 0.000 0.480 256 R N 2.699 123.215 120.500 0.027 0.000 2.476 256 R HA 0.232 4.576 4.340 0.006 0.000 0.276 256 R C -0.064 176.248 176.300 0.019 0.000 0.941 256 R CA -0.130 55.981 56.100 0.018 0.000 1.088 256 R CB 0.140 30.449 30.300 0.014 0.000 1.216 256 R HN 0.662 nan 8.270 nan 0.000 0.533 257 N N 1.960 120.675 118.700 0.026 0.000 2.406 257 N HA -0.043 4.701 4.740 0.006 0.000 0.251 257 N C 0.783 176.307 175.510 0.024 0.000 1.069 257 N CA -0.040 53.024 53.050 0.024 0.000 0.947 257 N CB 1.260 39.763 38.487 0.027 0.000 1.111 257 N HN 0.094 nan 8.380 nan 0.000 0.497 258 L N 3.564 124.797 121.223 0.017 0.000 2.683 258 L HA -0.122 4.221 4.340 0.006 0.000 0.236 258 L C 1.182 178.057 176.870 0.008 0.000 1.179 258 L CA 1.659 56.504 54.840 0.009 0.000 0.822 258 L CB -0.080 41.986 42.059 0.011 0.000 0.952 258 L HN 0.582 nan 8.230 nan 0.000 0.455 259 E N -1.087 119.123 120.200 0.017 0.000 2.399 259 E HA 0.025 4.378 4.350 0.006 0.000 0.205 259 E C 1.744 178.350 176.600 0.009 0.000 0.906 259 E CA 0.542 56.952 56.400 0.018 0.000 0.998 259 E CB 0.175 29.891 29.700 0.025 0.000 1.002 259 E HN 0.672 nan 8.360 nan 0.000 0.501 260 E N 0.782 120.997 120.200 0.025 0.000 2.216 260 E HA 0.034 4.388 4.350 0.006 0.000 0.192 260 E C 2.029 178.679 176.600 0.082 0.000 0.988 260 E CA 0.483 56.906 56.400 0.037 0.000 0.834 260 E CB 0.199 29.943 29.700 0.074 0.000 0.772 260 E HN 0.185 nan 8.360 nan 0.000 0.479 261 I N 1.420 122.041 120.570 0.086 0.000 2.206 261 I HA -0.211 3.962 4.170 0.006 0.000 0.239 261 I C 2.297 178.424 176.117 0.017 0.000 1.078 261 I CA 0.803 62.182 61.300 0.132 0.000 1.367 261 I CB -0.260 37.767 38.000 0.045 0.000 1.078 261 I HN -0.017 nan 8.210 nan 0.000 0.413 262 K N 0.834 121.172 120.400 -0.102 0.000 2.056 262 K HA -0.249 4.075 4.320 0.006 0.000 0.225 262 K C -0.484 175.944 176.600 -0.286 0.000 1.053 262 K CA 2.653 58.767 56.287 -0.288 0.000 0.966 262 K CB -1.711 30.731 32.500 -0.097 0.000 0.735 262 K HN 0.314 nan 8.250 nan 0.000 0.455 263 P HA -0.200 nan 4.420 nan 0.000 0.220 263 P C 1.005 178.223 177.300 -0.136 0.000 1.144 263 P CA 1.699 64.743 63.100 -0.092 0.000 0.800 263 P CB -0.068 31.500 31.700 -0.220 0.000 0.772 264 Y N -0.594 119.670 120.300 -0.061 0.000 2.231 264 Y HA 0.002 4.555 4.550 0.005 0.000 0.294 264 Y C 2.570 178.414 175.900 -0.093 0.000 1.120 264 Y CA 0.389 58.460 58.100 -0.049 0.000 1.141 264 Y CB -1.396 37.039 38.460 -0.041 0.000 1.022 264 Y HN -0.187 nan 8.280 nan 0.000 0.523 265 L N -0.919 120.263 121.223 -0.069 0.000 2.127 265 L HA -0.213 4.130 4.340 0.006 0.000 0.211 265 L C 1.718 178.470 176.870 -0.196 0.000 1.089 265 L CA 1.794 56.513 54.840 -0.203 0.000 0.757 265 L CB -0.811 40.990 42.059 -0.431 0.000 0.899 265 L HN 0.075 nan 8.230 nan 0.000 0.434 266 F N -0.623 119.262 119.950 -0.108 0.000 2.367 266 F HA 0.019 4.548 4.527 0.004 0.000 0.298 266 F C 2.469 178.210 175.800 -0.099 0.000 1.094 266 F CA 0.667 58.506 58.000 -0.269 0.000 1.409 266 F CB -0.703 38.080 39.000 -0.363 0.000 1.064 266 F HN 0.019 nan 8.300 nan 0.000 0.528 267 R N 0.028 120.621 120.500 0.154 0.000 2.148 267 R HA -0.007 4.337 4.340 0.006 0.000 0.223 267 R C 2.332 178.725 176.300 0.154 0.000 1.088 267 R CA 0.995 57.179 56.100 0.140 0.000 0.985 267 R CB -0.577 29.807 30.300 0.140 0.000 0.880 267 R HN 0.245 nan 8.270 nan 0.000 0.451 268 A N 1.232 124.147 122.820 0.158 0.000 1.929 268 A HA -0.066 4.257 4.320 0.006 0.000 0.216 268 A C 2.094 179.833 177.584 0.260 0.000 1.176 268 A CA 0.899 53.047 52.037 0.184 0.000 0.628 268 A CB -0.272 18.823 19.000 0.158 0.000 0.816 268 A HN 0.120 nan 8.150 nan 0.000 0.444 269 I N -0.906 119.832 120.570 0.279 0.000 2.163 269 I HA -0.208 3.966 4.170 0.006 0.000 0.240 269 I C 2.568 178.899 176.117 0.356 0.000 1.081 269 I CA 1.587 63.133 61.300 0.409 0.000 1.353 269 I CB -0.433 37.800 38.000 0.389 0.000 1.054 269 I HN 0.269 nan 8.210 nan 0.000 0.407 270 E N 1.059 121.420 120.200 0.268 0.000 2.049 270 E HA -0.287 4.066 4.350 0.006 0.000 0.198 270 E C 1.699 178.443 176.600 0.238 0.000 1.007 270 E CA 1.325 57.868 56.400 0.239 0.000 0.809 270 E CB -0.164 29.637 29.700 0.167 0.000 0.749 270 E HN 0.298 nan 8.360 nan 0.000 0.450 271 E N -0.980 119.341 120.200 0.202 0.000 2.357 271 E HA 0.002 4.356 4.350 0.006 0.000 0.194 271 E C 0.253 176.963 176.600 0.184 0.000 1.177 271 E CA 0.198 56.716 56.400 0.197 0.000 0.998 271 E CB 0.004 29.798 29.700 0.157 0.000 1.106 271 E HN 0.040 nan 8.360 nan 0.000 0.470 272 S N -1.512 114.282 115.700 0.156 0.000 2.918 272 S HA 0.068 4.542 4.470 0.006 0.000 0.264 272 S C 0.752 175.233 174.600 -0.198 0.000 1.078 272 S CA -0.439 57.764 58.200 0.005 0.000 0.918 272 S CB -0.090 63.123 63.200 0.021 0.000 0.882 272 S HN 0.326 nan 8.310 nan 0.000 0.466 273 Y N 0.871 121.080 120.300 -0.151 0.000 2.373 273 Y HA 0.008 4.562 4.550 0.006 0.000 0.293 273 Y C 2.152 178.018 175.900 -0.057 0.000 1.129 273 Y CA 1.106 59.109 58.100 -0.162 0.000 1.226 273 Y CB -0.253 38.155 38.460 -0.087 0.000 1.000 273 Y HN 0.451 nan 8.280 nan 0.000 0.549 274 Y N 0.931 121.254 120.300 0.039 0.000 2.184 274 Y HA -0.143 4.410 4.550 0.006 0.000 0.290 274 Y C 1.970 177.846 175.900 -0.041 0.000 1.129 274 Y CA 1.593 59.698 58.100 0.009 0.000 1.144 274 Y CB -0.383 38.092 38.460 0.026 0.000 0.995 274 Y HN -0.098 nan 8.280 nan 0.000 0.513 275 K N 0.190 120.440 120.400 -0.250 0.000 2.209 275 K HA -0.125 4.198 4.320 0.006 0.000 0.204 275 K C 2.108 178.527 176.600 -0.302 0.000 1.048 275 K CA 1.343 57.441 56.287 -0.314 0.000 0.940 275 K CB -0.260 32.186 32.500 -0.089 0.000 0.729 275 K HN 0.374 nan 8.250 nan 0.000 0.451 276 L N 1.320 122.352 121.223 -0.317 0.000 2.201 276 L HA -0.103 4.240 4.340 0.006 0.000 0.212 276 L C 0.005 176.650 176.870 -0.375 0.000 1.105 276 L CA 0.259 54.854 54.840 -0.408 0.000 0.775 276 L CB -0.440 41.251 42.059 -0.614 0.000 0.913 276 L HN 0.279 nan 8.230 nan 0.000 0.440 277 D N 1.872 122.087 120.400 -0.308 0.000 7.011 277 D HA -0.254 4.390 4.640 0.006 0.000 0.125 277 D C 0.430 176.604 176.300 -0.210 0.000 1.093 277 D CA 0.787 54.649 54.000 -0.229 0.000 0.765 277 D CB 0.279 40.930 40.800 -0.248 0.000 1.507 277 D HN 0.177 nan 8.370 nan 0.000 0.865 278 K N 0.687 120.989 120.400 -0.163 0.000 3.281 278 K HA -0.244 4.079 4.320 0.006 0.000 0.295 278 K C -0.152 176.332 176.600 -0.193 0.000 1.233 278 K CA 0.799 57.002 56.287 -0.139 0.000 0.866 278 K CB -1.578 30.858 32.500 -0.106 0.000 1.265 278 K HN 0.626 nan 8.250 nan 0.000 0.482 279 R N 0.390 120.708 120.500 -0.304 0.000 2.534 279 R HA 0.504 4.848 4.340 0.006 0.000 0.301 279 R C 0.022 176.121 176.300 -0.336 0.000 0.961 279 R CA -0.759 55.079 56.100 -0.436 0.000 0.871 279 R CB 1.391 31.143 30.300 -0.914 0.000 1.170 279 R HN 0.018 nan 8.270 nan 0.000 0.446 280 I N 5.594 126.079 120.570 -0.141 0.000 2.306 280 I HA 0.233 4.407 4.170 0.006 0.000 0.288 280 I C -2.050 174.190 176.117 0.204 0.000 1.036 280 I CA -2.134 59.176 61.300 0.017 0.000 1.221 280 I CB 1.743 39.779 38.000 0.059 0.000 1.385 280 I HN 0.258 nan 8.210 nan 0.000 0.472 281 P HA 0.203 nan 4.420 nan 0.000 0.284 281 P C -0.047 177.458 177.300 0.341 0.000 1.343 281 P CA -0.453 62.950 63.100 0.505 0.000 0.826 281 P CB 0.940 32.994 31.700 0.590 0.000 0.956 282 K N 2.046 122.616 120.400 0.285 0.000 2.288 282 K HA 0.099 4.423 4.320 0.006 0.000 0.201 282 K C 1.029 177.825 176.600 0.327 0.000 1.048 282 K CA 0.690 57.124 56.287 0.246 0.000 0.956 282 K CB 0.262 32.870 32.500 0.180 0.000 0.746 282 K HN 0.499 nan 8.250 nan 0.000 0.461 283 A N 1.351 124.342 122.820 0.287 0.000 2.380 283 A HA 0.697 5.021 4.320 0.006 0.000 0.315 283 A C -1.119 176.632 177.584 0.278 0.000 1.101 283 A CA -0.723 51.488 52.037 0.289 0.000 0.771 283 A CB 1.335 20.448 19.000 0.188 0.000 1.287 283 A HN 0.203 nan 8.150 nan 0.000 0.436 284 I N 0.516 121.232 120.570 0.244 0.000 2.722 284 I HA 0.665 4.838 4.170 0.006 0.000 0.295 284 I C -1.424 174.725 176.117 0.053 0.000 1.161 284 I CA -0.460 60.862 61.300 0.037 0.000 1.032 284 I CB 1.946 39.935 38.000 -0.020 0.000 1.244 284 I HN 0.863 nan 8.210 nan 0.000 0.421 285 H N 4.220 123.162 119.070 -0.214 0.000 2.894 285 H HA 0.733 5.292 4.556 0.006 0.000 0.368 285 H C -1.289 173.960 175.328 -0.131 0.000 1.181 285 H CA -0.570 55.404 56.048 -0.124 0.000 1.146 285 H CB 2.418 32.127 29.762 -0.088 0.000 1.839 285 H HN 0.254 nan 8.280 nan 0.000 0.557 286 V N 2.242 122.183 119.914 0.045 0.000 2.525 286 V HA 0.342 4.466 4.120 0.006 0.000 0.299 286 V C -0.767 175.346 176.094 0.032 0.000 1.034 286 V CA -0.671 61.639 62.300 0.016 0.000 0.863 286 V CB 1.799 33.617 31.823 -0.007 0.000 0.999 286 V HN 0.465 nan 8.190 nan 0.000 0.423 287 V N 3.901 123.834 119.914 0.031 0.000 2.547 287 V HA 0.914 5.037 4.120 0.006 0.000 0.299 287 V C 0.200 176.300 176.094 0.010 0.000 1.040 287 V CA -0.375 61.940 62.300 0.026 0.000 0.913 287 V CB 1.802 33.642 31.823 0.028 0.000 0.992 287 V HN 0.999 nan 8.190 nan 0.000 0.449 288 A N 3.904 126.726 122.820 0.003 0.000 2.402 288 A HA 0.729 5.052 4.320 0.006 0.000 0.291 288 A C -1.048 176.532 177.584 -0.008 0.000 1.051 288 A CA -0.463 51.569 52.037 -0.008 0.000 0.716 288 A CB 1.670 20.664 19.000 -0.010 0.000 1.223 288 A HN 0.590 nan 8.150 nan 0.000 0.425 289 V N 3.401 123.307 119.914 -0.014 0.000 2.408 289 V HA 0.343 4.466 4.120 0.006 0.000 0.267 289 V C 1.074 177.161 176.094 -0.011 0.000 1.047 289 V CA 0.379 62.672 62.300 -0.011 0.000 0.937 289 V CB 1.101 32.916 31.823 -0.014 0.000 0.999 289 V HN 1.032 nan 8.190 nan 0.000 0.472 290 T N 1.741 116.292 114.554 -0.005 0.000 2.901 290 T HA 0.109 4.463 4.350 0.006 0.000 0.301 290 T C 1.150 175.849 174.700 -0.002 0.000 1.012 290 T CA -0.370 61.728 62.100 -0.004 0.000 1.135 290 T CB 1.119 69.986 68.868 -0.002 0.000 0.936 290 T HN 0.621 nan 8.240 nan 0.000 0.539 291 E N 2.375 122.575 120.200 -0.000 0.000 2.149 291 E HA -0.227 4.126 4.350 0.006 0.000 0.215 291 E C 0.915 177.519 176.600 0.006 0.000 1.055 291 E CA 2.150 58.552 56.400 0.004 0.000 0.870 291 E CB -0.549 29.155 29.700 0.006 0.000 0.764 291 E HN 0.981 nan 8.360 nan 0.000 0.463 292 D N 1.401 121.804 120.400 0.004 0.000 2.982 292 D HA -0.023 4.620 4.640 0.006 0.000 0.238 292 D C 0.294 176.597 176.300 0.004 0.000 1.168 292 D CA -0.264 53.739 54.000 0.005 0.000 0.947 292 D CB -0.424 40.378 40.800 0.003 0.000 1.147 292 D HN 0.012 nan 8.370 nan 0.000 0.450 293 L N 0.481 121.707 121.223 0.005 0.000 4.060 293 L HA -0.244 4.100 4.340 0.006 0.000 0.467 293 L C -0.186 176.685 176.870 0.002 0.000 1.157 293 L CA 0.997 55.840 54.840 0.004 0.000 0.719 293 L CB -2.337 39.727 42.059 0.007 0.000 1.606 293 L HN 0.426 nan 8.230 nan 0.000 0.822 294 D N -0.102 120.299 120.400 0.001 0.000 2.350 294 D HA 0.561 5.204 4.640 0.006 0.000 0.245 294 D C -0.110 176.190 176.300 0.000 0.000 1.036 294 D CA -0.605 53.395 54.000 0.000 0.000 0.848 294 D CB 1.908 42.708 40.800 0.000 0.000 1.307 294 D HN 0.231 nan 8.370 nan 0.000 0.469 295 I N 3.083 123.654 120.570 0.001 0.000 2.498 295 I HA 0.618 4.792 4.170 0.006 0.000 0.301 295 I C -1.344 174.775 176.117 0.003 0.000 0.984 295 I CA -0.808 60.493 61.300 0.002 0.000 1.204 295 I CB 1.501 39.504 38.000 0.004 0.000 1.362 295 I HN 0.253 nan 8.210 nan 0.000 0.471 296 V N 7.309 127.226 119.914 0.005 0.000 2.671 296 V HA 0.391 4.515 4.120 0.006 0.000 0.292 296 V C -0.415 175.685 176.094 0.010 0.000 1.115 296 V CA 0.054 62.357 62.300 0.006 0.000 0.918 296 V CB 1.743 33.567 31.823 0.001 0.000 1.036 296 V HN 0.965 nan 8.190 nan 0.000 0.445 297 S N 7.780 123.492 115.700 0.022 0.000 2.768 297 S HA 0.925 5.399 4.470 0.006 0.000 0.300 297 S C -0.459 174.150 174.600 0.015 0.000 1.122 297 S CA -0.919 57.302 58.200 0.035 0.000 0.995 297 S CB 2.273 65.523 63.200 0.084 0.000 1.195 297 S HN 0.827 nan 8.310 nan 0.000 0.547 298 R N -1.223 119.276 120.500 -0.002 0.000 2.692 298 R HA 0.732 5.075 4.340 0.006 0.000 0.269 298 R C -0.152 176.003 176.300 -0.241 0.000 1.030 298 R CA -0.304 55.745 56.100 -0.086 0.000 0.882 298 R CB 1.392 31.649 30.300 -0.071 0.000 1.250 298 R HN 1.044 nan 8.270 nan 0.000 0.465 299 G N 0.043 108.595 108.800 -0.414 0.000 2.911 299 G HA2 0.702 4.665 3.960 0.006 0.000 0.299 299 G HA3 0.702 4.665 3.960 0.006 0.000 0.299 299 G C -1.598 173.043 174.900 -0.431 0.000 1.283 299 G CA -0.456 44.175 45.100 -0.782 0.000 0.805 299 G HN 0.509 nan 8.290 nan 0.000 0.548 300 R N -0.787 119.474 120.500 -0.399 0.000 5.532 300 R HA 0.360 4.703 4.340 0.006 0.000 0.254 300 R C -1.551 174.589 176.300 -0.267 0.000 0.953 300 R CA -0.089 55.816 56.100 -0.324 0.000 1.518 300 R CB 0.013 30.095 30.300 -0.364 0.000 1.203 300 R HN 0.767 nan 8.270 nan 0.000 0.691 301 T N 4.943 119.350 114.554 -0.245 0.000 2.902 301 T HA 0.726 5.079 4.350 0.006 0.000 0.283 301 T C -0.515 174.033 174.700 -0.253 0.000 1.009 301 T CA -0.124 61.926 62.100 -0.084 0.000 1.051 301 T CB 0.459 69.315 68.868 -0.020 0.000 0.999 301 T HN 0.282 nan 8.240 nan 0.000 0.474 302 F N 2.004 121.900 119.950 -0.089 0.000 2.575 302 F HA 0.453 4.983 4.527 0.005 0.000 0.330 302 F C -1.468 174.200 175.800 -0.220 0.000 1.056 302 F CA -2.479 55.386 58.000 -0.224 0.000 0.964 302 F CB 1.209 39.966 39.000 -0.405 0.000 1.258 302 F HN 0.324 nan 8.300 nan 0.000 0.484 303 P HA 0.060 nan 4.420 nan 0.000 0.255 303 P C -0.987 176.349 177.300 0.059 0.000 1.301 303 P CA 0.721 63.817 63.100 -0.007 0.000 0.817 303 P CB -0.254 31.457 31.700 0.019 0.000 1.259 304 H N -3.740 115.436 119.070 0.176 0.000 2.960 304 H HA 0.634 5.193 4.556 0.006 0.000 0.323 304 H C 0.030 175.415 175.328 0.094 0.000 1.326 304 H CA -1.005 55.111 56.048 0.113 0.000 1.124 304 H CB -0.003 29.809 29.762 0.083 0.000 1.853 304 H HN -0.102 nan 8.280 nan 0.000 0.536 305 G N -0.291 108.718 108.800 0.349 0.000 2.667 305 G HA2 0.400 4.364 3.960 0.006 0.000 0.250 305 G HA3 0.400 4.364 3.960 0.006 0.000 0.250 305 G C -0.396 174.636 174.900 0.221 0.000 1.212 305 G CA -0.712 44.531 45.100 0.238 0.000 0.874 305 G HN 0.621 nan 8.290 nan 0.000 0.561 306 I N 1.333 121.978 120.570 0.125 0.000 2.307 306 I HA 0.170 4.343 4.170 0.006 0.000 0.289 306 I C 0.822 177.026 176.117 0.145 0.000 1.021 306 I CA -0.421 60.908 61.300 0.048 0.000 1.224 306 I CB 1.359 39.429 38.000 0.117 0.000 1.376 306 I HN 0.518 nan 8.210 nan 0.000 0.470 307 S N 5.352 121.067 115.700 0.023 0.000 2.576 307 S HA 0.141 4.615 4.470 0.006 0.000 0.276 307 S C 1.092 175.646 174.600 -0.076 0.000 1.339 307 S CA -0.557 57.635 58.200 -0.013 0.000 1.039 307 S CB 1.472 64.621 63.200 -0.086 0.000 0.902 307 S HN 0.739 nan 8.310 nan 0.000 0.516 308 K N 0.879 121.111 120.400 -0.280 0.000 2.218 308 K HA -0.198 4.126 4.320 0.006 0.000 0.205 308 K C 1.403 177.716 176.600 -0.479 0.000 1.046 308 K CA 1.818 57.712 56.287 -0.656 0.000 0.933 308 K CB -0.133 31.899 32.500 -0.780 0.000 0.728 308 K HN 0.710 nan 8.250 nan 0.000 0.454 309 E N -0.490 119.499 120.200 -0.353 0.000 2.028 309 E HA -0.101 4.253 4.350 0.006 0.000 0.191 309 E C 1.939 178.476 176.600 -0.105 0.000 0.988 309 E CA 1.604 57.818 56.400 -0.311 0.000 0.799 309 E CB -0.502 29.072 29.700 -0.210 0.000 0.755 309 E HN 0.201 nan 8.360 nan 0.000 0.447 310 T N 0.788 115.316 114.554 -0.044 0.000 2.699 310 T HA -0.226 4.128 4.350 0.006 0.000 0.268 310 T C 1.893 176.688 174.700 0.159 0.000 1.036 310 T CA 1.540 63.665 62.100 0.041 0.000 1.147 310 T CB -0.491 68.336 68.868 -0.067 0.000 0.862 310 T HN 0.300 nan 8.240 nan 0.000 0.446 311 A N 0.107 123.045 122.820 0.197 0.000 1.986 311 A HA -0.149 4.174 4.320 0.006 0.000 0.220 311 A C 1.995 179.931 177.584 0.588 0.000 1.171 311 A CA 1.522 53.827 52.037 0.446 0.000 0.640 311 A CB -0.895 18.404 19.000 0.499 0.000 0.811 311 A HN 0.742 nan 8.150 nan 0.000 0.451 312 Y N -1.560 118.867 120.300 0.212 0.000 2.262 312 Y HA -0.081 4.472 4.550 0.006 0.000 0.295 312 Y C 3.140 179.213 175.900 0.288 0.000 1.121 312 Y CA 0.450 58.760 58.100 0.350 0.000 1.144 312 Y CB -0.269 38.315 38.460 0.207 0.000 1.043 312 Y HN 0.420 nan 8.280 nan 0.000 0.528 313 S N 0.777 116.690 115.700 0.355 0.000 2.389 313 S HA -0.326 4.148 4.470 0.006 0.000 0.229 313 S C 1.856 176.597 174.600 0.234 0.000 1.048 313 S CA 2.315 60.662 58.200 0.246 0.000 1.117 313 S CB -0.361 62.943 63.200 0.174 0.000 1.020 313 S HN 0.426 nan 8.310 nan 0.000 0.430 314 E N 0.378 120.734 120.200 0.261 0.000 2.285 314 E HA 0.088 4.441 4.350 0.006 0.000 0.194 314 E C 2.132 178.846 176.600 0.190 0.000 0.997 314 E CA 0.881 57.425 56.400 0.241 0.000 0.845 314 E CB -0.509 29.420 29.700 0.382 0.000 0.782 314 E HN 0.457 nan 8.360 nan 0.000 0.491 315 S N -1.032 114.804 115.700 0.227 0.000 2.356 315 S HA -0.123 4.351 4.470 0.006 0.000 0.223 315 S C 1.821 176.472 174.600 0.084 0.000 1.032 315 S CA 1.407 59.703 58.200 0.160 0.000 1.005 315 S CB -0.207 63.125 63.200 0.220 0.000 0.867 315 S HN 0.208 nan 8.310 nan 0.000 0.449 316 V N 1.953 121.937 119.914 0.116 0.000 2.667 316 V HA -0.069 4.055 4.120 0.006 0.000 0.252 316 V C 2.299 178.427 176.094 0.056 0.000 1.065 316 V CA 1.425 63.764 62.300 0.064 0.000 1.083 316 V CB -0.592 31.305 31.823 0.123 0.000 0.692 316 V HN 0.439 nan 8.190 nan 0.000 0.468 317 K N 0.129 120.574 120.400 0.076 0.000 2.097 317 K HA -0.037 4.286 4.320 0.006 0.000 0.205 317 K C 2.066 178.679 176.600 0.021 0.000 1.050 317 K CA 1.171 57.489 56.287 0.051 0.000 0.938 317 K CB -0.202 32.335 32.500 0.061 0.000 0.718 317 K HN 0.387 nan 8.250 nan 0.000 0.442 318 L N 0.507 121.739 121.223 0.016 0.000 2.095 318 L HA -0.119 4.225 4.340 0.006 0.000 0.204 318 L C 2.378 179.240 176.870 -0.013 0.000 1.080 318 L CA 0.252 55.085 54.840 -0.012 0.000 0.759 318 L CB -0.360 41.685 42.059 -0.025 0.000 0.914 318 L HN 0.123 nan 8.230 nan 0.000 0.439 319 L N 0.204 121.421 121.223 -0.010 0.000 2.042 319 L HA -0.260 4.083 4.340 0.006 0.000 0.210 319 L C 2.549 179.413 176.870 -0.010 0.000 1.076 319 L CA 1.813 56.643 54.840 -0.017 0.000 0.749 319 L CB -0.698 41.341 42.059 -0.033 0.000 0.893 319 L HN 0.285 nan 8.230 nan 0.000 0.432 320 Q N -0.454 119.344 119.800 -0.003 0.000 2.084 320 Q HA -0.289 4.055 4.340 0.006 0.000 0.202 320 Q C 2.316 178.315 176.000 -0.002 0.000 0.978 320 Q CA 2.039 57.843 55.803 0.002 0.000 0.844 320 Q CB -0.202 28.542 28.738 0.011 0.000 0.898 320 Q HN 0.541 nan 8.270 nan 0.000 0.426 321 K N 0.030 120.426 120.400 -0.006 0.000 2.362 321 K HA -0.102 4.222 4.320 0.006 0.000 0.200 321 K C 1.747 178.340 176.600 -0.011 0.000 1.046 321 K CA 0.773 57.054 56.287 -0.010 0.000 0.952 321 K CB 0.040 32.529 32.500 -0.019 0.000 0.753 321 K HN 0.304 nan 8.250 nan 0.000 0.466 322 I N 0.476 121.040 120.570 -0.011 0.000 2.270 322 I HA -0.223 3.951 4.170 0.006 0.000 0.239 322 I C 1.875 177.988 176.117 -0.006 0.000 1.080 322 I CA 0.721 62.015 61.300 -0.009 0.000 1.383 322 I CB -0.252 37.742 38.000 -0.009 0.000 1.097 322 I HN 0.047 nan 8.210 nan 0.000 0.420 323 L N 0.791 122.012 121.223 -0.004 0.000 2.450 323 L HA -0.208 4.136 4.340 0.006 0.000 0.225 323 L C 2.437 179.307 176.870 -0.000 0.000 1.145 323 L CA 1.170 56.010 54.840 -0.001 0.000 0.801 323 L CB -0.509 41.551 42.059 0.001 0.000 0.924 323 L HN 0.435 nan 8.230 nan 0.000 0.447 324 E N 0.321 120.520 120.200 -0.002 0.000 2.134 324 E HA -0.101 4.253 4.350 0.006 0.000 0.194 324 E C 1.669 178.267 176.600 -0.003 0.000 0.937 324 E CA 0.148 56.547 56.400 -0.002 0.000 0.874 324 E CB 0.112 29.811 29.700 -0.002 0.000 0.853 324 E HN 0.456 nan 8.360 nan 0.000 0.471 325 E N 0.598 120.794 120.200 -0.006 0.000 2.409 325 E HA -0.076 4.277 4.350 0.006 0.000 0.198 325 E C -0.099 176.499 176.600 -0.005 0.000 1.024 325 E CA 0.568 56.964 56.400 -0.006 0.000 0.861 325 E CB 0.171 29.865 29.700 -0.009 0.000 0.788 325 E HN 0.181 nan 8.360 nan 0.000 0.521 326 D N -1.482 118.916 120.400 -0.004 0.000 2.585 326 D HA 0.139 4.782 4.640 0.006 0.000 0.254 326 D C -0.164 176.135 176.300 -0.001 0.000 1.067 326 D CA -0.418 53.580 54.000 -0.002 0.000 1.090 326 D CB 1.227 42.026 40.800 -0.003 0.000 1.408 326 D HN -0.240 nan 8.370 nan 0.000 0.554 327 E N -0.939 119.261 120.200 -0.000 0.000 2.603 327 E HA 0.254 4.607 4.350 0.006 0.000 0.218 327 E C -0.145 176.456 176.600 0.002 0.000 0.878 327 E CA -0.290 56.111 56.400 0.001 0.000 1.348 327 E CB 0.222 29.923 29.700 0.001 0.000 1.318 327 E HN 0.070 nan 8.360 nan 0.000 0.673 328 R N 1.530 122.030 120.500 0.001 0.000 2.905 328 R HA 0.220 4.564 4.340 0.006 0.000 0.273 328 R C 0.365 176.666 176.300 0.002 0.000 1.033 328 R CA 0.288 56.389 56.100 0.001 0.000 1.182 328 R CB 0.290 30.590 30.300 0.000 0.000 1.097 328 R HN -0.049 nan 8.270 nan 0.000 0.504 329 K N 0.052 120.454 120.400 0.003 0.000 2.209 329 K HA 0.493 4.816 4.320 0.006 0.000 0.238 329 K C -0.416 176.184 176.600 0.000 0.000 1.028 329 K CA -0.489 55.800 56.287 0.005 0.000 0.935 329 K CB 0.759 33.264 32.500 0.008 0.000 1.162 329 K HN 0.351 nan 8.250 nan 0.000 0.485 330 I N 1.524 122.092 120.570 -0.002 0.000 2.447 330 I HA 0.284 4.458 4.170 0.006 0.000 0.287 330 I C 0.696 176.795 176.117 -0.031 0.000 1.023 330 I CA -0.460 60.831 61.300 -0.015 0.000 1.083 330 I CB 2.006 39.996 38.000 -0.018 0.000 1.245 330 I HN 0.648 nan 8.210 nan 0.000 0.434 331 R N 4.552 125.031 120.500 -0.035 0.000 2.105 331 R HA 0.267 4.610 4.340 0.006 0.000 0.214 331 R C 0.231 176.475 176.300 -0.092 0.000 1.091 331 R CA 0.540 56.612 56.100 -0.047 0.000 1.007 331 R CB 0.580 30.870 30.300 -0.017 0.000 0.912 331 R HN 0.495 nan 8.270 nan 0.000 0.450 332 R N 0.472 120.927 120.500 -0.076 0.000 2.686 332 R HA 0.379 4.723 4.340 0.006 0.000 0.286 332 R C -1.398 174.857 176.300 -0.074 0.000 0.969 332 R CA -0.959 55.088 56.100 -0.089 0.000 0.898 332 R CB 2.010 32.281 30.300 -0.048 0.000 1.183 332 R HN 0.055 nan 8.270 nan 0.000 0.456 333 I N 0.519 121.038 120.570 -0.086 0.000 2.586 333 I HA 0.558 4.731 4.170 0.006 0.000 0.288 333 I C -0.673 175.438 176.117 -0.010 0.000 1.147 333 I CA -0.084 61.189 61.300 -0.045 0.000 1.047 333 I CB 2.040 40.011 38.000 -0.049 0.000 1.244 333 I HN 0.774 nan 8.210 nan 0.000 0.429 334 G N 5.383 114.193 108.800 0.017 0.000 3.135 334 G HA2 0.782 4.745 3.960 0.006 0.000 0.278 334 G HA3 0.782 4.745 3.960 0.006 0.000 0.278 334 G C -1.558 173.385 174.900 0.072 0.000 1.302 334 G CA -0.232 44.902 45.100 0.056 0.000 0.880 334 G HN 1.146 nan 8.290 nan 0.000 0.574 335 V N -2.759 117.230 119.914 0.124 0.000 2.711 335 V HA 0.751 4.874 4.120 0.006 0.000 0.304 335 V C -0.993 175.188 176.094 0.145 0.000 1.097 335 V CA -1.264 61.104 62.300 0.113 0.000 0.906 335 V CB 1.729 33.688 31.823 0.226 0.000 1.015 335 V HN 0.684 nan 8.190 nan 0.000 0.427 336 R N 3.067 123.561 120.500 -0.010 0.000 2.474 336 R HA 0.719 5.062 4.340 0.006 0.000 0.295 336 R C -1.731 174.481 176.300 -0.147 0.000 0.980 336 R CA -0.441 55.678 56.100 0.031 0.000 0.934 336 R CB 2.061 32.332 30.300 -0.048 0.000 1.101 336 R HN 0.795 nan 8.270 nan 0.000 0.469 337 F N 0.510 120.537 119.950 0.128 0.000 2.536 337 F HA 0.274 4.804 4.527 0.005 0.000 0.322 337 F C 0.504 176.384 175.800 0.134 0.000 1.144 337 F CA -0.393 57.718 58.000 0.185 0.000 0.924 337 F CB 2.006 41.120 39.000 0.190 0.000 1.181 337 F HN 0.496 nan 8.300 nan 0.000 0.438 338 S N 1.556 117.329 115.700 0.121 0.000 2.732 338 S HA 0.635 5.108 4.470 0.006 0.000 0.293 338 S C -0.950 173.468 174.600 -0.304 0.000 1.159 338 S CA -1.085 56.957 58.200 -0.263 0.000 0.847 338 S CB 1.789 64.853 63.200 -0.226 0.000 1.169 338 S HN 0.601 nan 8.310 nan 0.000 0.501 339 K N 0.732 120.834 120.400 -0.496 0.000 3.653 339 K HA -0.130 4.194 4.320 0.006 0.000 0.275 339 K C -1.056 175.489 176.600 -0.091 0.000 0.962 339 K CA 0.334 56.465 56.287 -0.259 0.000 0.773 339 K CB -2.022 30.440 32.500 -0.064 0.000 1.463 339 K HN 0.440 nan 8.250 nan 0.000 0.450 340 F N 0.300 120.285 119.950 0.057 0.000 2.485 340 F HA 0.144 4.674 4.527 0.005 0.000 0.327 340 F C 2.190 178.018 175.800 0.045 0.000 1.203 340 F CA -0.633 57.396 58.000 0.049 0.000 1.295 340 F CB 0.140 39.156 39.000 0.027 0.000 1.191 340 F HN 0.034 nan 8.300 nan 0.000 0.588 341 I N -0.892 119.835 120.570 0.262 0.000 3.132 341 I HA 0.368 4.541 4.170 0.006 0.000 0.255 341 I C 0.800 176.989 176.117 0.121 0.000 1.118 341 I CA 0.927 62.318 61.300 0.152 0.000 1.463 341 I CB -0.230 37.844 38.000 0.123 0.000 1.356 341 I HN 0.635 nan 8.210 nan 0.000 0.463 342 E N 0.000 120.258 120.200 0.097 0.000 2.725 342 E HA 0.000 4.353 4.350 0.006 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440