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 3khr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 I N 2.027 122.632 120.570 0.059 0.000 2.468 2 I HA 0.433 4.606 4.170 0.005 0.000 0.285 2 I C -0.421 175.790 176.117 0.157 0.000 1.039 2 I CA -1.136 60.232 61.300 0.113 0.000 1.074 2 I CB 2.324 40.345 38.000 0.035 0.000 1.228 2 I HN 0.217 nan 8.210 nan 0.000 0.436 3 V N 6.886 126.929 119.914 0.215 0.000 2.459 3 V HA 0.461 4.584 4.120 0.005 0.000 0.295 3 V C -0.345 175.893 176.094 0.241 0.000 1.029 3 V CA -0.635 61.802 62.300 0.228 0.000 0.874 3 V CB 2.353 34.329 31.823 0.255 0.000 0.985 3 V HN 0.503 nan 8.190 nan 0.000 0.438 4 L N 5.140 126.495 121.223 0.220 0.000 2.313 4 L HA 0.662 5.006 4.340 0.005 0.000 0.283 4 L C -1.303 175.691 176.870 0.206 0.000 1.013 4 L CA -0.444 54.501 54.840 0.175 0.000 0.816 4 L CB 1.351 43.464 42.059 0.091 0.000 1.236 4 L HN 0.653 nan 8.230 nan 0.000 0.419 5 F N 5.611 125.548 119.950 -0.023 0.000 2.482 5 F HA 0.678 5.198 4.527 -0.010 0.000 0.331 5 F C -1.185 174.512 175.800 -0.171 0.000 1.115 5 F CA -0.645 57.246 58.000 -0.181 0.000 0.955 5 F CB 1.632 40.498 39.000 -0.224 0.000 1.136 5 F HN 0.087 nan 8.300 nan 0.000 0.452 6 V N 5.255 124.643 119.914 -0.877 0.000 2.495 6 V HA 0.415 4.538 4.120 0.005 0.000 0.298 6 V C -1.198 174.267 176.094 -1.047 0.000 1.031 6 V CA -0.656 61.246 62.300 -0.664 0.000 0.871 6 V CB 1.673 33.336 31.823 -0.267 0.000 0.988 6 V HN 0.705 nan 8.190 nan 0.000 0.432 7 D N 3.647 123.645 120.400 -0.670 0.000 2.686 7 D HA 0.368 5.011 4.640 0.005 0.000 0.249 7 D C -1.047 175.153 176.300 -0.166 0.000 1.260 7 D CA -0.395 53.252 54.000 -0.587 0.000 0.910 7 D CB 1.334 41.888 40.800 -0.410 0.000 1.323 7 D HN 0.133 nan 8.370 nan 0.000 0.561 8 F N 1.587 121.348 119.950 -0.316 0.000 2.443 8 F HA 0.240 4.782 4.527 0.024 0.000 0.353 8 F C 1.211 176.955 175.800 -0.094 0.000 1.101 8 F CA -0.726 57.116 58.000 -0.263 0.000 1.226 8 F CB 0.282 38.971 39.000 -0.519 0.000 1.140 8 F HN 0.129 nan 8.300 nan 0.000 0.557 9 D N 2.568 123.054 120.400 0.144 0.000 2.351 9 D HA 0.058 4.701 4.640 0.005 0.000 0.251 9 D C 0.309 176.653 176.300 0.074 0.000 1.137 9 D CA 0.010 54.120 54.000 0.184 0.000 0.879 9 D CB 0.226 41.157 40.800 0.218 0.000 1.181 9 D HN 0.641 nan 8.370 nan 0.000 0.448 10 Y N 0.107 120.562 120.300 0.257 0.000 2.933 10 Y HA -0.360 4.191 4.550 0.003 0.000 0.217 10 Y C 0.703 176.688 175.900 0.143 0.000 1.119 10 Y CA -0.402 57.791 58.100 0.155 0.000 0.949 10 Y CB -2.338 36.220 38.460 0.164 0.000 1.159 10 Y HN 0.297 nan 8.280 nan 0.000 0.511 11 F N 1.488 121.391 119.950 -0.079 0.000 2.027 11 F HA -0.293 4.232 4.527 -0.003 0.000 0.297 11 F C 2.137 177.900 175.800 -0.063 0.000 1.129 11 F CA 1.987 59.949 58.000 -0.064 0.000 1.195 11 F CB -0.765 38.279 39.000 0.075 0.000 0.960 11 F HN 0.362 nan 8.300 nan 0.000 0.485 12 Y N 0.373 120.330 120.300 -0.572 0.000 2.145 12 Y HA -0.105 4.450 4.550 0.007 0.000 0.286 12 Y C 2.720 178.227 175.900 -0.656 0.000 1.145 12 Y CA 0.778 58.217 58.100 -1.102 0.000 1.148 12 Y CB -1.829 36.049 38.460 -0.969 0.000 0.981 12 Y HN 0.177 nan 8.280 nan 0.000 0.507 13 A N -0.190 122.572 122.820 -0.096 0.000 1.902 13 A HA -0.262 4.061 4.320 0.005 0.000 0.217 13 A C 2.314 179.935 177.584 0.061 0.000 1.181 13 A CA 1.807 53.876 52.037 0.053 0.000 0.623 13 A CB -0.873 18.250 19.000 0.206 0.000 0.818 13 A HN 0.531 nan 8.150 nan 0.000 0.443 14 Q N -0.253 119.479 119.800 -0.113 0.000 2.084 14 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 14 Q C 1.970 177.889 176.000 -0.135 0.000 0.978 14 Q CA 1.901 57.537 55.803 -0.278 0.000 0.844 14 Q CB -0.227 28.020 28.738 -0.819 0.000 0.898 14 Q HN 0.422 nan 8.270 nan 0.000 0.426 15 V N 1.549 121.340 119.914 -0.205 0.000 2.332 15 V HA -0.258 3.865 4.120 0.005 0.000 0.248 15 V C 2.232 178.325 176.094 -0.003 0.000 1.055 15 V CA 2.014 64.245 62.300 -0.115 0.000 1.038 15 V CB -0.567 31.158 31.823 -0.163 0.000 0.651 15 V HN 0.394 nan 8.190 nan 0.000 0.450 16 E N 0.030 120.242 120.200 0.021 0.000 2.153 16 E HA -0.225 4.128 4.350 0.005 0.000 0.194 16 E C 2.178 178.813 176.600 0.057 0.000 0.988 16 E CA 1.234 57.676 56.400 0.069 0.000 0.811 16 E CB -0.203 29.549 29.700 0.088 0.000 0.746 16 E HN 0.724 nan 8.360 nan 0.000 0.466 17 E N 0.388 120.626 120.200 0.063 0.000 2.106 17 E HA -0.096 4.257 4.350 0.005 0.000 0.192 17 E C 2.250 178.881 176.600 0.051 0.000 0.984 17 E CA 0.812 57.257 56.400 0.075 0.000 0.806 17 E CB 0.063 29.840 29.700 0.128 0.000 0.750 17 E HN 0.025 nan 8.360 nan 0.000 0.458 18 V N 1.269 121.202 119.914 0.033 0.000 2.343 18 V HA -0.240 3.883 4.120 0.005 0.000 0.247 18 V C 2.157 178.265 176.094 0.023 0.000 1.051 18 V CA 1.271 63.584 62.300 0.022 0.000 1.036 18 V CB -0.319 31.510 31.823 0.009 0.000 0.654 18 V HN 0.219 nan 8.190 nan 0.000 0.451 19 L N 0.051 121.290 121.223 0.026 0.000 2.141 19 L HA 0.057 4.400 4.340 0.005 0.000 0.209 19 L C 1.154 178.038 176.870 0.025 0.000 1.094 19 L CA 1.464 56.318 54.840 0.023 0.000 0.763 19 L CB -0.883 41.192 42.059 0.026 0.000 0.908 19 L HN 0.445 nan 8.230 nan 0.000 0.437 20 N N -0.982 117.737 118.700 0.032 0.000 2.716 20 N HA 0.212 4.955 4.740 0.005 0.000 0.253 20 N C -2.203 173.328 175.510 0.036 0.000 1.170 20 N CA -1.778 51.291 53.050 0.032 0.000 0.807 20 N CB 1.314 39.821 38.487 0.034 0.000 1.183 20 N HN -0.157 nan 8.380 nan 0.000 0.524 21 P HA -0.108 nan 4.420 nan 0.000 0.223 21 P C 1.140 178.460 177.300 0.035 0.000 1.144 21 P CA 1.031 64.152 63.100 0.035 0.000 0.783 21 P CB 0.189 31.906 31.700 0.028 0.000 0.771 22 S N -1.433 114.285 115.700 0.030 0.000 2.469 22 S HA -0.102 4.371 4.470 0.005 0.000 0.238 22 S C 1.694 176.312 174.600 0.031 0.000 0.998 22 S CA 0.823 59.039 58.200 0.028 0.000 0.957 22 S CB -1.162 62.052 63.200 0.024 0.000 0.764 22 S HN -0.030 nan 8.310 nan 0.000 0.514 23 L N 1.215 122.461 121.223 0.038 0.000 2.217 23 L HA 0.293 4.636 4.340 0.005 0.000 0.211 23 L C 1.316 178.214 176.870 0.046 0.000 1.107 23 L CA 0.945 55.809 54.840 0.041 0.000 0.783 23 L CB -1.092 40.997 42.059 0.049 0.000 0.919 23 L HN 0.340 nan 8.230 nan 0.000 0.442 24 K N -0.189 120.244 120.400 0.055 0.000 2.489 24 K HA 0.190 4.513 4.320 0.005 0.000 0.278 24 K C 1.122 177.747 176.600 0.043 0.000 1.000 24 K CA 0.888 57.213 56.287 0.063 0.000 1.012 24 K CB 0.028 32.566 32.500 0.064 0.000 0.903 24 K HN 0.348 nan 8.250 nan 0.000 0.485 25 G N 2.883 111.705 108.800 0.036 0.000 2.179 25 G HA2 -0.285 3.678 3.960 0.005 0.000 0.260 25 G HA3 -0.285 3.678 3.960 0.005 0.000 0.260 25 G C -0.416 174.499 174.900 0.024 0.000 0.977 25 G CA 0.587 45.702 45.100 0.024 0.000 0.641 25 G HN 0.574 nan 8.290 nan 0.000 0.533 26 K N 0.257 120.671 120.400 0.022 0.000 2.385 26 K HA 0.571 4.894 4.320 0.005 0.000 0.248 26 K C -2.906 173.696 176.600 0.002 0.000 0.955 26 K CA -2.399 53.898 56.287 0.017 0.000 0.816 26 K CB 2.356 34.864 32.500 0.013 0.000 1.250 26 K HN -0.098 nan 8.250 nan 0.000 0.434 27 P HA 0.053 nan 4.420 nan 0.000 0.267 27 P C -1.101 176.146 177.300 -0.089 0.000 1.205 27 P CA -0.239 62.837 63.100 -0.041 0.000 0.765 27 P CB 0.585 32.252 31.700 -0.056 0.000 0.828 28 V N 4.681 124.536 119.914 -0.098 0.000 2.638 28 V HA 0.367 4.490 4.120 0.005 0.000 0.306 28 V C -0.278 175.716 176.094 -0.166 0.000 1.052 28 V CA -0.621 61.612 62.300 -0.112 0.000 0.885 28 V CB 2.531 34.347 31.823 -0.013 0.000 0.999 28 V HN 0.170 nan 8.190 nan 0.000 0.424 29 V N 5.111 124.860 119.914 -0.274 0.000 2.483 29 V HA 0.474 4.597 4.120 0.005 0.000 0.297 29 V C -0.298 175.739 176.094 -0.094 0.000 1.027 29 V CA -0.687 61.457 62.300 -0.259 0.000 0.855 29 V CB 1.972 33.456 31.823 -0.564 0.000 0.995 29 V HN 0.593 nan 8.190 nan 0.000 0.424 30 V N 3.843 123.749 119.914 -0.013 0.000 2.407 30 V HA 0.396 4.519 4.120 0.005 0.000 0.278 30 V C 0.015 176.139 176.094 0.050 0.000 1.037 30 V CA -0.246 62.096 62.300 0.070 0.000 0.900 30 V CB 1.289 33.181 31.823 0.116 0.000 0.983 30 V HN 0.999 nan 8.190 nan 0.000 0.459 31 C N 4.461 123.781 119.300 0.033 0.000 2.456 31 C HA 0.596 5.059 4.460 0.005 0.000 0.325 31 C C 0.236 175.120 174.990 -0.175 0.000 1.217 31 C CA -0.860 58.051 59.018 -0.178 0.000 1.687 31 C CB 1.532 28.962 27.740 -0.518 0.000 2.270 31 C HN 0.616 nan 8.230 nan 0.000 0.499 32 V N 3.545 123.342 119.914 -0.195 0.000 2.304 32 V HA 0.243 4.366 4.120 0.005 0.000 0.262 32 V C -0.364 175.626 176.094 -0.173 0.000 1.061 32 V CA -0.013 62.235 62.300 -0.085 0.000 0.872 32 V CB -0.666 31.152 31.823 -0.008 0.000 1.077 32 V HN 0.672 nan 8.190 nan 0.000 0.480 33 F N 2.978 122.940 119.950 0.020 0.000 2.467 33 F HA 0.198 4.730 4.527 0.009 0.000 0.362 33 F C 1.711 177.487 175.800 -0.040 0.000 1.090 33 F CA 0.096 58.084 58.000 -0.019 0.000 1.202 33 F CB 1.508 40.501 39.000 -0.012 0.000 1.113 33 F HN 0.563 nan 8.300 nan 0.000 0.541 34 S N 0.931 116.671 115.700 0.067 0.000 2.528 34 S HA 0.309 4.782 4.470 0.005 0.000 0.219 34 S C 1.708 176.302 174.600 -0.011 0.000 0.985 34 S CA 0.274 58.471 58.200 -0.005 0.000 0.914 34 S CB 0.126 63.278 63.200 -0.081 0.000 0.776 34 S HN 1.154 nan 8.310 nan 0.000 0.526 35 G N 2.362 111.159 108.800 -0.006 0.000 2.358 35 G HA2 -0.325 3.639 3.960 0.005 0.000 0.224 35 G HA3 -0.325 3.639 3.960 0.005 0.000 0.224 35 G C 1.170 176.038 174.900 -0.053 0.000 1.073 35 G CA 0.193 45.289 45.100 -0.007 0.000 0.635 35 G HN 0.304 nan 8.290 nan 0.000 0.509 36 R N 0.463 120.879 120.500 -0.139 0.000 2.196 36 R HA -0.091 4.252 4.340 0.005 0.000 0.244 36 R C 1.511 177.806 176.300 -0.009 0.000 1.121 36 R CA 2.394 58.411 56.100 -0.138 0.000 0.930 36 R CB -1.123 28.980 30.300 -0.327 0.000 0.890 36 R HN 0.942 nan 8.270 nan 0.000 0.435 37 F N -2.547 117.430 119.950 0.045 0.000 3.016 37 F HA 0.416 4.947 4.527 0.008 0.000 0.324 37 F C -0.408 175.420 175.800 0.047 0.000 1.196 37 F CA -1.558 56.463 58.000 0.035 0.000 0.929 37 F CB 0.520 39.535 39.000 0.024 0.000 1.440 37 F HN -0.159 nan 8.300 nan 0.000 0.505 38 E N 0.867 121.293 120.200 0.377 0.000 2.351 38 E HA 0.105 4.458 4.350 0.005 0.000 0.266 38 E C -0.692 176.074 176.600 0.277 0.000 1.031 38 E CA 0.592 57.126 56.400 0.222 0.000 0.911 38 E CB -0.123 29.666 29.700 0.150 0.000 0.986 38 E HN 0.644 nan 8.360 nan 0.000 0.446 39 D N 1.970 122.503 120.400 0.223 0.000 3.076 39 D HA -0.187 4.456 4.640 0.005 0.000 0.218 39 D C -0.393 175.994 176.300 0.144 0.000 1.156 39 D CA 1.384 55.558 54.000 0.290 0.000 0.921 39 D CB -1.623 39.285 40.800 0.179 0.000 1.113 39 D HN 0.465 nan 8.370 nan 0.000 0.418 40 S N -0.649 115.006 115.700 -0.075 0.000 2.565 40 S HA 0.609 5.082 4.470 0.005 0.000 0.276 40 S C 0.847 175.338 174.600 -0.182 0.000 1.326 40 S CA 0.762 58.719 58.200 -0.405 0.000 1.045 40 S CB 2.327 64.736 63.200 -1.319 0.000 0.918 40 S HN 1.066 nan 8.310 nan 0.000 0.505 41 G N 1.105 109.804 108.800 -0.169 0.000 2.298 41 G HA2 0.513 4.476 3.960 0.005 0.000 0.309 41 G HA3 0.513 4.476 3.960 0.005 0.000 0.309 41 G C -0.709 174.112 174.900 -0.132 0.000 1.279 41 G CA -0.245 44.769 45.100 -0.144 0.000 1.042 41 G HN 1.837 nan 8.290 nan 0.000 0.480 42 A N -1.556 121.179 122.820 -0.141 0.000 2.527 42 A HA 0.891 5.214 4.320 0.005 0.000 0.293 42 A C -0.394 177.123 177.584 -0.112 0.000 1.117 42 A CA -0.112 51.866 52.037 -0.098 0.000 0.723 42 A CB 1.754 20.721 19.000 -0.055 0.000 1.313 42 A HN 1.878 nan 8.150 nan 0.000 0.411 43 V N 1.415 121.289 119.914 -0.066 0.000 2.530 43 V HA 0.413 4.536 4.120 0.005 0.000 0.282 43 V C 1.365 177.437 176.094 -0.036 0.000 1.048 43 V CA 0.668 62.939 62.300 -0.048 0.000 0.997 43 V CB 0.905 32.716 31.823 -0.021 0.000 0.987 43 V HN 1.197 nan 8.190 nan 0.000 0.477 44 A N 4.011 126.823 122.820 -0.014 0.000 1.903 44 A HA 0.268 4.591 4.320 0.005 0.000 0.213 44 A C 1.088 178.618 177.584 -0.090 0.000 1.185 44 A CA 1.437 53.468 52.037 -0.011 0.000 0.628 44 A CB 0.216 19.289 19.000 0.122 0.000 0.830 44 A HN 0.772 nan 8.150 nan 0.000 0.446 45 T N -3.588 110.922 114.554 -0.073 0.000 2.677 45 T HA 0.565 4.918 4.350 0.005 0.000 0.305 45 T C -1.863 172.796 174.700 -0.069 0.000 1.569 45 T CA 0.197 62.237 62.100 -0.100 0.000 0.984 45 T CB 1.179 69.955 68.868 -0.154 0.000 1.629 45 T HN 1.302 nan 8.240 nan 0.000 0.494 46 A N 1.901 124.672 122.820 -0.082 0.000 2.606 46 A HA 0.748 5.071 4.320 0.005 0.000 0.293 46 A C -0.594 176.932 177.584 -0.097 0.000 1.082 46 A CA -0.777 51.210 52.037 -0.083 0.000 0.685 46 A CB 1.258 20.191 19.000 -0.111 0.000 1.284 46 A HN 1.041 nan 8.150 nan 0.000 0.408 47 N N -0.175 118.478 118.700 -0.078 0.000 2.317 47 N HA 0.144 4.887 4.740 0.005 0.000 0.245 47 N C 0.305 175.644 175.510 -0.285 0.000 1.294 47 N CA 0.226 53.143 53.050 -0.222 0.000 0.924 47 N CB -0.146 38.199 38.487 -0.236 0.000 1.186 47 N HN 0.570 nan 8.380 nan 0.000 0.495 48 Y N -1.011 119.046 120.300 -0.405 0.000 2.293 48 Y HA -0.058 4.496 4.550 0.005 0.000 0.291 48 Y C 1.994 177.813 175.900 -0.135 0.000 1.137 48 Y CA 1.232 59.193 58.100 -0.231 0.000 1.202 48 Y CB -0.175 38.138 38.460 -0.246 0.000 0.990 48 Y HN 0.586 nan 8.280 nan 0.000 0.537 49 E N 0.012 120.215 120.200 0.006 0.000 2.085 49 E HA -0.211 4.142 4.350 0.005 0.000 0.194 49 E C 2.380 179.059 176.600 0.132 0.000 0.994 49 E CA 1.396 57.831 56.400 0.058 0.000 0.801 49 E CB -0.474 29.255 29.700 0.049 0.000 0.743 49 E HN 0.411 nan 8.360 nan 0.000 0.453 50 A N 0.705 123.559 122.820 0.056 0.000 1.969 50 A HA -0.160 4.163 4.320 0.005 0.000 0.218 50 A C 1.975 179.615 177.584 0.094 0.000 1.169 50 A CA 1.335 53.424 52.037 0.087 0.000 0.635 50 A CB -0.315 18.654 19.000 -0.052 0.000 0.810 50 A HN 0.079 nan 8.150 nan 0.000 0.445 51 R N -0.150 120.330 120.500 -0.035 0.000 2.148 51 R HA -0.056 4.287 4.340 0.005 0.000 0.227 51 R C 1.896 178.156 176.300 -0.067 0.000 1.103 51 R CA 1.218 57.267 56.100 -0.085 0.000 0.983 51 R CB -0.221 29.944 30.300 -0.224 0.000 0.874 51 R HN 0.510 nan 8.270 nan 0.000 0.451 52 K N -0.043 120.299 120.400 -0.097 0.000 2.160 52 K HA -0.152 4.171 4.320 0.005 0.000 0.206 52 K C 0.996 177.358 176.600 -0.397 0.000 1.047 52 K CA 1.370 57.484 56.287 -0.289 0.000 0.930 52 K CB -0.074 32.140 32.500 -0.476 0.000 0.720 52 K HN 0.156 nan 8.250 nan 0.000 0.450 53 F N -0.539 119.397 119.950 -0.022 0.000 2.693 53 F HA 0.215 4.744 4.527 0.003 0.000 0.303 53 F C 1.306 177.100 175.800 -0.010 0.000 1.097 53 F CA 0.247 58.240 58.000 -0.010 0.000 1.330 53 F CB 0.902 39.900 39.000 -0.003 0.000 1.067 53 F HN 0.153 nan 8.300 nan 0.000 0.565 54 G N 0.171 109.020 108.800 0.081 0.000 2.157 54 G HA2 -0.238 3.725 3.960 0.005 0.000 0.239 54 G HA3 -0.238 3.725 3.960 0.005 0.000 0.239 54 G C -0.086 174.837 174.900 0.038 0.000 0.982 54 G CA -0.052 45.073 45.100 0.042 0.000 0.650 54 G HN 0.103 nan 8.290 nan 0.000 0.527 55 V N 2.624 122.568 119.914 0.050 0.000 2.408 55 V HA 0.591 4.714 4.120 0.005 0.000 0.267 55 V C 0.619 176.695 176.094 -0.029 0.000 1.047 55 V CA 0.643 62.958 62.300 0.025 0.000 0.937 55 V CB 0.997 32.839 31.823 0.033 0.000 0.999 55 V HN 0.671 nan 8.190 nan 0.000 0.472 56 K N 3.663 124.043 120.400 -0.034 0.000 2.469 56 K HA 0.858 5.181 4.320 0.005 0.000 0.268 56 K C -0.458 176.110 176.600 -0.053 0.000 1.027 56 K CA -0.931 55.318 56.287 -0.064 0.000 0.893 56 K CB 2.028 34.487 32.500 -0.067 0.000 1.460 56 K HN 0.536 nan 8.250 nan 0.000 0.449 57 A N 0.080 122.859 122.820 -0.069 0.000 2.584 57 A HA 0.360 4.683 4.320 0.005 0.000 0.239 57 A C 1.280 178.839 177.584 -0.043 0.000 1.043 57 A CA 1.425 53.425 52.037 -0.062 0.000 0.756 57 A CB -1.379 17.575 19.000 -0.077 0.000 0.963 57 A HN 1.452 nan 8.150 nan 0.000 0.511 58 G N 1.326 110.105 108.800 -0.036 0.000 2.258 58 G HA2 -0.244 3.719 3.960 0.005 0.000 0.233 58 G HA3 -0.244 3.719 3.960 0.005 0.000 0.233 58 G C 0.463 175.351 174.900 -0.021 0.000 1.006 58 G CA 0.280 45.363 45.100 -0.027 0.000 0.620 58 G HN 1.987 nan 8.290 nan 0.000 0.511 59 I N 0.090 120.651 120.570 -0.016 0.000 2.779 59 I HA 0.600 4.773 4.170 0.005 0.000 0.285 59 I C -2.047 174.065 176.117 -0.007 0.000 1.134 59 I CA -2.165 59.132 61.300 -0.005 0.000 1.398 59 I CB 0.534 38.538 38.000 0.006 0.000 1.404 59 I HN -0.077 nan 8.210 nan 0.000 0.587 60 P HA 0.179 nan 4.420 nan 0.000 0.268 60 P C 0.641 177.939 177.300 -0.003 0.000 1.205 60 P CA 0.032 63.129 63.100 -0.004 0.000 0.771 60 P CB 0.704 32.415 31.700 0.019 0.000 0.858 61 I N 2.393 122.941 120.570 -0.036 0.000 2.151 61 I HA -0.268 3.905 4.170 0.005 0.000 0.243 61 I C 2.125 178.225 176.117 -0.028 0.000 1.080 61 I CA 1.575 62.847 61.300 -0.046 0.000 1.339 61 I CB -0.518 37.395 38.000 -0.145 0.000 1.039 61 I HN 0.161 nan 8.210 nan 0.000 0.409 62 V N 0.364 120.281 119.914 0.005 0.000 2.453 62 V HA -0.287 3.836 4.120 0.005 0.000 0.252 62 V C 2.536 178.637 176.094 0.011 0.000 1.068 62 V CA 1.855 64.166 62.300 0.019 0.000 1.070 62 V CB -0.669 31.202 31.823 0.080 0.000 0.664 62 V HN 0.454 nan 8.190 nan 0.000 0.461 63 E N 0.139 120.353 120.200 0.024 0.000 2.072 63 E HA -0.133 4.220 4.350 0.005 0.000 0.190 63 E C 2.384 179.011 176.600 0.044 0.000 0.982 63 E CA 1.323 57.740 56.400 0.029 0.000 0.803 63 E CB -0.196 29.522 29.700 0.029 0.000 0.755 63 E HN 0.533 nan 8.360 nan 0.000 0.453 64 A N 1.428 124.288 122.820 0.065 0.000 1.940 64 A HA -0.213 4.110 4.320 0.005 0.000 0.219 64 A C 2.057 179.731 177.584 0.149 0.000 1.176 64 A CA 1.756 53.873 52.037 0.134 0.000 0.631 64 A CB -0.365 18.772 19.000 0.229 0.000 0.814 64 A HN 0.137 nan 8.150 nan 0.000 0.446 65 K N -0.632 119.787 120.400 0.032 0.000 2.288 65 K HA -0.044 4.279 4.320 0.005 0.000 0.201 65 K C 1.892 178.492 176.600 -0.001 0.000 1.048 65 K CA 1.218 57.478 56.287 -0.045 0.000 0.956 65 K CB -0.038 32.336 32.500 -0.210 0.000 0.746 65 K HN 0.416 nan 8.250 nan 0.000 0.461 66 K N 0.756 121.165 120.400 0.014 0.000 2.167 66 K HA -0.002 4.321 4.320 0.005 0.000 0.203 66 K C 1.947 178.566 176.600 0.031 0.000 1.052 66 K CA 0.944 57.242 56.287 0.017 0.000 0.956 66 K CB 0.152 32.662 32.500 0.018 0.000 0.735 66 K HN 0.246 nan 8.250 nan 0.000 0.451 67 I N -2.683 117.918 120.570 0.052 0.000 3.228 67 I HA 0.102 4.275 4.170 0.005 0.000 0.279 67 I C 0.610 176.751 176.117 0.040 0.000 1.221 67 I CA 0.476 61.816 61.300 0.068 0.000 1.458 67 I CB 0.438 38.497 38.000 0.098 0.000 1.105 67 I HN -0.085 nan 8.210 nan 0.000 0.445 68 L N 2.940 124.187 121.223 0.040 0.000 2.511 68 L HA 0.379 4.722 4.340 0.005 0.000 0.252 68 L C -1.928 174.991 176.870 0.082 0.000 1.542 68 L CA -1.069 53.757 54.840 -0.023 0.000 0.822 68 L CB 1.359 43.417 42.059 -0.002 0.000 1.050 68 L HN -0.108 nan 8.230 nan 0.000 0.516 69 P HA -0.129 nan 4.420 nan 0.000 0.220 69 P C 1.010 178.371 177.300 0.101 0.000 1.148 69 P CA 1.005 64.139 63.100 0.058 0.000 0.803 69 P CB 0.238 31.939 31.700 0.002 0.000 0.782 70 N N 0.397 119.101 118.700 0.007 0.000 2.459 70 N HA -0.038 4.705 4.740 0.005 0.000 0.181 70 N C 0.589 176.110 175.510 0.020 0.000 1.046 70 N CA 0.261 53.306 53.050 -0.009 0.000 0.904 70 N CB -0.635 37.803 38.487 -0.081 0.000 0.964 70 N HN -0.010 nan 8.380 nan 0.000 0.444 71 A N -0.120 122.716 122.820 0.026 0.000 2.386 71 A HA 0.334 4.657 4.320 0.005 0.000 0.246 71 A C -0.078 177.492 177.584 -0.022 0.000 1.089 71 A CA -0.418 51.570 52.037 -0.083 0.000 0.790 71 A CB 0.394 19.211 19.000 -0.305 0.000 1.042 71 A HN 0.022 nan 8.150 nan 0.000 0.497 72 V N 1.420 121.280 119.914 -0.091 0.000 2.408 72 V HA 0.160 4.283 4.120 0.005 0.000 0.267 72 V C -0.889 175.144 176.094 -0.101 0.000 1.047 72 V CA 0.236 62.530 62.300 -0.010 0.000 0.937 72 V CB -0.592 31.236 31.823 0.008 0.000 0.999 72 V HN 0.622 nan 8.190 nan 0.000 0.472 73 Y N 5.641 125.988 120.300 0.077 0.000 2.353 73 Y HA 0.605 5.157 4.550 0.004 0.000 0.340 73 Y C 0.141 176.138 175.900 0.162 0.000 0.972 73 Y CA -0.364 57.804 58.100 0.114 0.000 1.157 73 Y CB 1.221 39.768 38.460 0.144 0.000 1.157 73 Y HN 0.454 nan 8.280 nan 0.000 0.495 74 L N 6.576 127.948 121.223 0.249 0.000 2.346 74 L HA 0.562 4.905 4.340 0.005 0.000 0.274 74 L C -2.407 174.651 176.870 0.314 0.000 1.007 74 L CA -2.422 52.561 54.840 0.239 0.000 0.818 74 L CB 2.311 44.463 42.059 0.154 0.000 1.284 74 L HN 0.378 nan 8.230 nan 0.000 0.424 75 P HA 0.048 nan 4.420 nan 0.000 0.275 75 P C -0.676 176.765 177.300 0.235 0.000 1.227 75 P CA -0.426 62.898 63.100 0.372 0.000 0.781 75 P CB 0.926 32.791 31.700 0.275 0.000 0.906 76 M N 4.410 124.144 119.600 0.222 0.000 2.268 76 M HA 0.047 4.531 4.480 0.005 0.000 0.349 76 M C 0.224 176.564 176.300 0.066 0.000 1.485 76 M CA 0.400 55.837 55.300 0.228 0.000 1.094 76 M CB -0.029 32.718 32.600 0.244 0.000 1.843 76 M HN 0.232 nan 8.290 nan 0.000 0.460 77 R N 4.225 124.636 120.500 -0.147 0.000 3.256 77 R HA 0.096 4.439 4.340 0.005 0.000 0.263 77 R C 0.665 176.454 176.300 -0.852 0.000 1.388 77 R CA -0.355 55.469 56.100 -0.459 0.000 1.580 77 R CB 0.391 30.403 30.300 -0.481 0.000 1.255 77 R HN 0.683 nan 8.270 nan 0.000 0.640 78 K N 2.049 122.197 120.400 -0.420 0.000 2.044 78 K HA -0.248 4.075 4.320 0.005 0.000 0.210 78 K C 1.092 177.517 176.600 -0.292 0.000 1.049 78 K CA 2.230 58.336 56.287 -0.302 0.000 0.927 78 K CB 0.279 32.747 32.500 -0.052 0.000 0.713 78 K HN 0.353 nan 8.250 nan 0.000 0.443 79 E N -0.066 120.004 120.200 -0.216 0.000 2.097 79 E HA -0.186 4.167 4.350 0.005 0.000 0.196 79 E C 1.981 178.473 176.600 -0.180 0.000 1.000 79 E CA 1.617 57.937 56.400 -0.134 0.000 0.804 79 E CB -0.699 28.948 29.700 -0.088 0.000 0.740 79 E HN 0.145 nan 8.360 nan 0.000 0.454 80 V N 0.536 120.238 119.914 -0.354 0.000 2.295 80 V HA -0.274 3.849 4.120 0.005 0.000 0.246 80 V C 1.981 177.937 176.094 -0.229 0.000 1.049 80 V CA 1.913 64.013 62.300 -0.333 0.000 1.024 80 V CB -0.760 30.783 31.823 -0.467 0.000 0.648 80 V HN 0.227 nan 8.190 nan 0.000 0.447 81 Y N 0.451 120.628 120.300 -0.204 0.000 2.224 81 Y HA -0.204 4.347 4.550 0.001 0.000 0.289 81 Y C 2.590 178.536 175.900 0.077 0.000 1.146 81 Y CA 1.254 59.212 58.100 -0.235 0.000 1.182 81 Y CB -1.147 36.959 38.460 -0.591 0.000 0.983 81 Y HN 0.288 nan 8.280 nan 0.000 0.524 82 Q N 0.787 120.685 119.800 0.164 0.000 2.124 82 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 82 Q C 1.902 178.001 176.000 0.166 0.000 0.977 82 Q CA 1.768 57.690 55.803 0.197 0.000 0.850 82 Q CB -0.244 28.566 28.738 0.121 0.000 0.901 82 Q HN 0.586 nan 8.270 nan 0.000 0.429 83 Q N -0.986 118.873 119.800 0.099 0.000 2.050 83 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 83 Q C 2.117 178.187 176.000 0.117 0.000 0.980 83 Q CA 1.779 57.629 55.803 0.079 0.000 0.840 83 Q CB -0.076 28.680 28.738 0.029 0.000 0.898 83 Q HN 0.258 nan 8.270 nan 0.000 0.424 84 V N 0.209 120.223 119.914 0.167 0.000 2.295 84 V HA -0.275 3.848 4.120 0.005 0.000 0.246 84 V C 2.329 178.578 176.094 0.258 0.000 1.049 84 V CA 1.913 64.338 62.300 0.209 0.000 1.024 84 V CB -0.654 31.326 31.823 0.261 0.000 0.648 84 V HN 0.374 nan 8.190 nan 0.000 0.447 85 S N -0.352 115.598 115.700 0.418 0.000 2.359 85 S HA -0.226 4.247 4.470 0.005 0.000 0.224 85 S C 2.269 176.996 174.600 0.212 0.000 1.035 85 S CA 2.167 60.587 58.200 0.367 0.000 1.018 85 S CB -0.361 63.096 63.200 0.427 0.000 0.876 85 S HN 0.617 nan 8.310 nan 0.000 0.448 86 S N 1.370 117.172 115.700 0.170 0.000 2.365 86 S HA -0.100 4.373 4.470 0.005 0.000 0.225 86 S C 1.991 176.640 174.600 0.083 0.000 1.039 86 S CA 1.269 59.536 58.200 0.112 0.000 1.033 86 S CB -0.394 62.861 63.200 0.090 0.000 0.887 86 S HN 0.520 nan 8.310 nan 0.000 0.447 87 R N 0.454 120.997 120.500 0.073 0.000 2.081 87 R HA -0.000 4.343 4.340 0.005 0.000 0.235 87 R C 2.256 178.569 176.300 0.022 0.000 1.131 87 R CA 1.366 57.491 56.100 0.041 0.000 0.960 87 R CB -0.539 29.779 30.300 0.031 0.000 0.856 87 R HN 0.430 nan 8.270 nan 0.000 0.436 88 I N 0.514 121.085 120.570 0.002 0.000 2.252 88 I HA -0.261 3.912 4.170 0.005 0.000 0.245 88 I C 2.247 178.387 176.117 0.038 0.000 1.102 88 I CA 0.992 62.254 61.300 -0.062 0.000 1.385 88 I CB -0.233 37.570 38.000 -0.328 0.000 1.064 88 I HN 0.124 nan 8.210 nan 0.000 0.414 89 M N 0.361 120.021 119.600 0.100 0.000 2.279 89 M HA -0.149 4.334 4.480 0.005 0.000 0.264 89 M C 1.751 178.098 176.300 0.078 0.000 1.062 89 M CA 1.473 56.838 55.300 0.109 0.000 1.099 89 M CB -1.487 31.178 32.600 0.108 0.000 1.394 89 M HN 0.277 nan 8.290 nan 0.000 0.426 90 N N 0.565 119.300 118.700 0.059 0.000 2.270 90 N HA 0.028 4.771 4.740 0.005 0.000 0.181 90 N C 1.884 177.416 175.510 0.036 0.000 1.016 90 N CA 0.828 53.903 53.050 0.042 0.000 0.870 90 N CB -0.247 38.258 38.487 0.030 0.000 0.979 90 N HN 0.375 nan 8.380 nan 0.000 0.431 91 L N 0.394 121.645 121.223 0.046 0.000 2.056 91 L HA -0.070 4.273 4.340 0.005 0.000 0.207 91 L C 2.108 179.063 176.870 0.143 0.000 1.078 91 L CA 0.829 55.708 54.840 0.064 0.000 0.749 91 L CB -0.445 41.655 42.059 0.067 0.000 0.901 91 L HN 0.101 nan 8.230 nan 0.000 0.433 92 L N -0.625 120.698 121.223 0.167 0.000 2.141 92 L HA -0.166 4.177 4.340 0.005 0.000 0.209 92 L C 2.757 179.754 176.870 0.212 0.000 1.094 92 L CA 1.001 55.990 54.840 0.249 0.000 0.763 92 L CB -0.465 41.681 42.059 0.144 0.000 0.908 92 L HN 0.194 nan 8.230 nan 0.000 0.437 93 R N 0.278 120.843 120.500 0.109 0.000 2.170 93 R HA -0.188 4.155 4.340 0.005 0.000 0.242 93 R C 1.860 178.169 176.300 0.014 0.000 1.145 93 R CA 1.293 57.431 56.100 0.064 0.000 0.984 93 R CB -0.273 30.051 30.300 0.040 0.000 0.869 93 R HN 0.498 nan 8.270 nan 0.000 0.455 94 E N -0.716 119.445 120.200 -0.065 0.000 2.478 94 E HA -0.163 4.190 4.350 0.005 0.000 0.198 94 E C 0.649 177.027 176.600 -0.369 0.000 1.046 94 E CA 0.800 57.053 56.400 -0.246 0.000 0.870 94 E CB 0.142 29.610 29.700 -0.387 0.000 0.818 94 E HN 0.516 nan 8.360 nan 0.000 0.527 95 Y N -0.426 119.885 120.300 0.019 0.000 2.462 95 Y HA 0.234 4.787 4.550 0.004 0.000 0.253 95 Y C 0.751 176.669 175.900 0.030 0.000 1.095 95 Y CA -0.087 58.026 58.100 0.023 0.000 1.283 95 Y CB 1.295 39.768 38.460 0.021 0.000 1.138 95 Y HN -0.208 nan 8.280 nan 0.000 0.522 96 S N -0.930 114.860 115.700 0.149 0.000 2.560 96 S HA 0.241 4.714 4.470 0.005 0.000 0.283 96 S C -0.212 174.435 174.600 0.078 0.000 1.141 96 S CA -0.609 57.655 58.200 0.107 0.000 0.902 96 S CB 0.842 64.115 63.200 0.122 0.000 1.104 96 S HN 0.128 nan 8.310 nan 0.000 0.454 97 E N 2.200 122.434 120.200 0.057 0.000 2.204 97 E HA 0.040 4.393 4.350 0.005 0.000 0.194 97 E C -0.011 176.623 176.600 0.057 0.000 0.989 97 E CA 0.997 57.426 56.400 0.048 0.000 0.824 97 E CB 0.067 29.788 29.700 0.035 0.000 0.756 97 E HN 0.455 nan 8.360 nan 0.000 0.477 98 K N 1.093 121.533 120.400 0.066 0.000 2.150 98 K HA 0.312 4.635 4.320 0.005 0.000 0.261 98 K C -0.560 176.097 176.600 0.096 0.000 1.127 98 K CA -0.109 56.221 56.287 0.072 0.000 0.989 98 K CB 0.393 32.933 32.500 0.066 0.000 1.475 98 K HN 0.089 nan 8.250 nan 0.000 0.391 99 I N 0.779 121.407 120.570 0.097 0.000 2.647 99 I HA 0.222 4.395 4.170 0.005 0.000 0.295 99 I C -1.336 174.856 176.117 0.124 0.000 1.078 99 I CA -0.627 60.745 61.300 0.121 0.000 1.048 99 I CB 1.946 40.010 38.000 0.107 0.000 1.239 99 I HN 0.469 nan 8.210 nan 0.000 0.421 100 E N 8.196 128.501 120.200 0.175 0.000 2.235 100 E HA 0.314 4.667 4.350 0.005 0.000 0.252 100 E C -1.298 175.425 176.600 0.205 0.000 0.886 100 E CA -0.768 55.742 56.400 0.183 0.000 0.767 100 E CB 1.069 30.889 29.700 0.200 0.000 1.205 100 E HN 0.495 nan 8.360 nan 0.000 0.421 101 I N 4.391 125.039 120.570 0.129 0.000 2.421 101 I HA 0.075 4.248 4.170 0.005 0.000 0.291 101 I C 1.107 177.289 176.117 0.108 0.000 1.089 101 I CA 0.293 61.647 61.300 0.089 0.000 1.354 101 I CB 0.138 38.176 38.000 0.063 0.000 1.413 101 I HN 0.664 nan 8.210 nan 0.000 0.513 102 A N 5.474 128.366 122.820 0.121 0.000 2.030 102 A HA 0.198 4.521 4.320 0.005 0.000 0.215 102 A C 1.037 178.665 177.584 0.072 0.000 1.164 102 A CA 1.006 53.138 52.037 0.159 0.000 0.697 102 A CB 0.148 19.338 19.000 0.316 0.000 0.827 102 A HN 0.785 nan 8.150 nan 0.000 0.457 103 S N -2.793 112.908 115.700 0.002 0.000 2.694 103 S HA 0.352 4.825 4.470 0.005 0.000 0.273 103 S C 0.534 175.104 174.600 -0.050 0.000 1.180 103 S CA 0.110 58.304 58.200 -0.010 0.000 0.864 103 S CB -0.193 62.993 63.200 -0.023 0.000 1.198 103 S HN 0.302 nan 8.310 nan 0.000 0.499 104 I N 1.349 121.924 120.570 0.009 0.000 2.530 104 I HA -0.126 4.047 4.170 0.005 0.000 0.257 104 I C 0.898 176.903 176.117 -0.186 0.000 1.179 104 I CA 2.347 63.688 61.300 0.068 0.000 1.440 104 I CB -0.090 38.090 38.000 0.300 0.000 1.087 104 I HN 0.800 nan 8.210 nan 0.000 0.440 105 D N -0.778 119.332 120.400 -0.483 0.000 2.636 105 D HA 0.122 4.765 4.640 0.005 0.000 0.270 105 D C -0.277 175.144 176.300 -1.464 0.000 1.430 105 D CA -0.203 52.991 54.000 -1.343 0.000 0.796 105 D CB -0.031 40.163 40.800 -1.009 0.000 1.117 105 D HN 0.307 nan 8.370 nan 0.000 0.480 106 E N 0.100 119.795 120.200 -0.842 0.000 2.292 106 E HA 0.726 5.079 4.350 0.005 0.000 0.272 106 E C -1.350 174.982 176.600 -0.447 0.000 0.881 106 E CA -1.110 54.881 56.400 -0.682 0.000 0.754 106 E CB 2.445 31.984 29.700 -0.268 0.000 1.201 106 E HN 0.233 nan 8.360 nan 0.000 0.425 107 A N 2.560 125.082 122.820 -0.497 0.000 2.486 107 A HA 0.637 4.960 4.320 0.005 0.000 0.300 107 A C -1.872 175.606 177.584 -0.176 0.000 1.048 107 A CA -0.607 51.317 52.037 -0.189 0.000 0.696 107 A CB 0.789 19.741 19.000 -0.080 0.000 1.278 107 A HN 0.561 nan 8.150 nan 0.000 0.405 108 Y N 0.976 121.369 120.300 0.155 0.000 2.341 108 Y HA 0.597 5.142 4.550 -0.010 0.000 0.337 108 Y C -0.383 175.593 175.900 0.128 0.000 1.014 108 Y CA -0.564 57.660 58.100 0.206 0.000 1.111 108 Y CB 1.673 40.258 38.460 0.209 0.000 1.194 108 Y HN 0.461 nan 8.280 nan 0.000 0.462 109 L N 3.782 125.160 121.223 0.259 0.000 2.333 109 L HA 0.297 4.640 4.340 0.005 0.000 0.280 109 L C -0.477 176.500 176.870 0.179 0.000 1.004 109 L CA -0.663 54.286 54.840 0.182 0.000 0.820 109 L CB 1.360 43.499 42.059 0.132 0.000 1.247 109 L HN 0.556 nan 8.230 nan 0.000 0.416 110 D N 4.203 124.691 120.400 0.148 0.000 2.365 110 D HA 0.195 4.838 4.640 0.005 0.000 0.237 110 D C 0.609 176.970 176.300 0.102 0.000 1.190 110 D CA -0.169 53.904 54.000 0.122 0.000 0.867 110 D CB 0.868 41.724 40.800 0.095 0.000 1.050 110 D HN 0.569 nan 8.370 nan 0.000 0.491 111 I N 0.714 121.344 120.570 0.102 0.000 3.914 111 I HA 0.146 4.319 4.170 0.005 0.000 0.333 111 I C 1.083 177.236 176.117 0.061 0.000 1.449 111 I CA -0.564 60.787 61.300 0.086 0.000 1.135 111 I CB 0.284 38.340 38.000 0.093 0.000 1.073 111 I HN -0.019 nan 8.210 nan 0.000 0.401 112 S N 1.658 117.388 115.700 0.051 0.000 2.402 112 S HA -0.171 4.302 4.470 0.005 0.000 0.233 112 S C 1.283 175.894 174.600 0.017 0.000 1.030 112 S CA 1.887 60.101 58.200 0.024 0.000 1.003 112 S CB -0.267 62.947 63.200 0.023 0.000 0.813 112 S HN 0.603 nan 8.310 nan 0.000 0.477 113 D N -0.018 120.398 120.400 0.028 0.000 2.360 113 D HA 0.088 4.731 4.640 0.005 0.000 0.210 113 D C 1.422 177.740 176.300 0.030 0.000 1.047 113 D CA 0.355 54.369 54.000 0.024 0.000 0.854 113 D CB 0.211 41.025 40.800 0.024 0.000 0.936 113 D HN 0.266 nan 8.370 nan 0.000 0.514 114 K N 0.394 120.819 120.400 0.042 0.000 2.334 114 K HA 0.119 4.442 4.320 0.005 0.000 0.195 114 K C 0.997 177.625 176.600 0.047 0.000 1.045 114 K CA 0.297 56.615 56.287 0.052 0.000 1.004 114 K CB 1.161 33.707 32.500 0.076 0.000 0.837 114 K HN 0.093 nan 8.250 nan 0.000 0.510 115 V N -2.142 117.795 119.914 0.037 0.000 3.007 115 V HA 0.458 4.581 4.120 0.005 0.000 0.311 115 V C 0.749 176.845 176.094 0.003 0.000 1.120 115 V CA -1.079 61.239 62.300 0.030 0.000 0.980 115 V CB 2.482 34.332 31.823 0.045 0.000 1.033 115 V HN -0.121 nan 8.190 nan 0.000 0.429 116 R N 0.865 121.363 120.500 -0.002 0.000 2.161 116 R HA 0.222 4.565 4.340 0.005 0.000 0.213 116 R C -0.109 176.155 176.300 -0.061 0.000 1.055 116 R CA 1.482 57.568 56.100 -0.024 0.000 0.996 116 R CB 0.168 30.461 30.300 -0.012 0.000 0.901 116 R HN 1.052 nan 8.270 nan 0.000 0.456 117 D N -4.171 116.192 120.400 -0.061 0.000 2.779 117 D HA -0.011 4.632 4.640 0.005 0.000 0.331 117 D C -0.085 176.181 176.300 -0.056 0.000 1.331 117 D CA -0.713 53.215 54.000 -0.121 0.000 0.866 117 D CB -0.219 40.548 40.800 -0.056 0.000 1.409 117 D HN -0.285 nan 8.370 nan 0.000 0.486 118 Y N -0.260 120.069 120.300 0.048 0.000 2.373 118 Y HA 0.112 4.664 4.550 0.004 0.000 0.293 118 Y C 2.564 178.520 175.900 0.094 0.000 1.129 118 Y CA 1.179 59.322 58.100 0.071 0.000 1.226 118 Y CB -0.286 38.212 38.460 0.063 0.000 1.000 118 Y HN 0.438 nan 8.280 nan 0.000 0.549 119 R N 0.773 121.394 120.500 0.202 0.000 2.073 119 R HA -0.179 4.164 4.340 0.005 0.000 0.234 119 R C 1.876 178.263 176.300 0.145 0.000 1.134 119 R CA 2.023 58.200 56.100 0.129 0.000 0.952 119 R CB -0.167 30.170 30.300 0.061 0.000 0.850 119 R HN 0.372 nan 8.270 nan 0.000 0.433 120 E N -0.081 120.186 120.200 0.112 0.000 2.106 120 E HA -0.162 4.191 4.350 0.005 0.000 0.192 120 E C 1.994 178.668 176.600 0.125 0.000 0.984 120 E CA 0.992 57.452 56.400 0.099 0.000 0.806 120 E CB -0.104 29.634 29.700 0.063 0.000 0.750 120 E HN 0.491 nan 8.360 nan 0.000 0.458 121 A N 1.000 123.912 122.820 0.153 0.000 1.908 121 A HA -0.238 4.085 4.320 0.005 0.000 0.218 121 A C 2.019 179.698 177.584 0.158 0.000 1.181 121 A CA 1.435 53.570 52.037 0.163 0.000 0.627 121 A CB -0.897 18.248 19.000 0.242 0.000 0.818 121 A HN 0.388 nan 8.150 nan 0.000 0.445 122 Y N 0.973 121.323 120.300 0.084 0.000 2.128 122 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 122 Y C 2.514 178.426 175.900 0.021 0.000 1.154 122 Y CA 2.154 60.282 58.100 0.046 0.000 1.149 122 Y CB -0.170 38.317 38.460 0.044 0.000 0.976 122 Y HN 0.331 nan 8.280 nan 0.000 0.505 123 N N 0.341 119.199 118.700 0.263 0.000 2.104 123 N HA -0.203 4.540 4.740 0.005 0.000 0.190 123 N C 1.824 177.363 175.510 0.048 0.000 1.024 123 N CA 1.500 54.642 53.050 0.154 0.000 0.853 123 N CB -0.498 38.065 38.487 0.127 0.000 1.008 123 N HN 0.362 nan 8.380 nan 0.000 0.424 124 L N 1.096 122.337 121.223 0.030 0.000 2.046 124 L HA -0.021 4.322 4.340 0.005 0.000 0.208 124 L C 2.197 178.976 176.870 -0.151 0.000 1.077 124 L CA 1.697 56.514 54.840 -0.037 0.000 0.747 124 L CB -1.109 40.948 42.059 -0.004 0.000 0.896 124 L HN 0.115 nan 8.230 nan 0.000 0.432 125 G N -0.739 107.974 108.800 -0.145 0.000 2.422 125 G HA2 -0.233 3.730 3.960 0.005 0.000 0.218 125 G HA3 -0.233 3.730 3.960 0.005 0.000 0.218 125 G C 1.605 176.371 174.900 -0.223 0.000 1.146 125 G CA 1.054 46.026 45.100 -0.214 0.000 0.769 125 G HN 0.424 nan 8.290 nan 0.000 0.547 126 L N -0.005 121.106 121.223 -0.187 0.000 2.056 126 L HA -0.038 4.305 4.340 0.005 0.000 0.207 126 L C 2.908 179.722 176.870 -0.092 0.000 1.078 126 L CA 1.170 55.936 54.840 -0.124 0.000 0.749 126 L CB -0.471 41.564 42.059 -0.041 0.000 0.901 126 L HN 0.292 nan 8.230 nan 0.000 0.433 127 E N 0.472 120.622 120.200 -0.082 0.000 2.038 127 E HA -0.258 4.095 4.350 0.005 0.000 0.195 127 E C 2.256 178.774 176.600 -0.137 0.000 1.000 127 E CA 1.519 57.884 56.400 -0.057 0.000 0.803 127 E CB -0.222 29.480 29.700 0.003 0.000 0.750 127 E HN 0.450 nan 8.360 nan 0.000 0.448 128 I N 1.199 121.560 120.570 -0.348 0.000 2.118 128 I HA -0.344 3.829 4.170 0.005 0.000 0.241 128 I C 2.451 178.451 176.117 -0.195 0.000 1.070 128 I CA 1.468 62.511 61.300 -0.428 0.000 1.327 128 I CB -0.242 37.444 38.000 -0.524 0.000 1.034 128 I HN 0.043 nan 8.210 nan 0.000 0.405 129 K N 0.459 120.758 120.400 -0.168 0.000 2.032 129 K HA -0.202 4.121 4.320 0.005 0.000 0.209 129 K C 1.940 178.491 176.600 -0.082 0.000 1.048 129 K CA 1.819 58.034 56.287 -0.121 0.000 0.927 129 K CB -0.232 32.198 32.500 -0.116 0.000 0.712 129 K HN 0.282 nan 8.250 nan 0.000 0.441 130 N N 0.926 119.589 118.700 -0.061 0.000 2.120 130 N HA -0.164 4.579 4.740 0.005 0.000 0.188 130 N C 1.625 177.125 175.510 -0.016 0.000 1.024 130 N CA 1.178 54.210 53.050 -0.030 0.000 0.852 130 N CB -0.179 38.301 38.487 -0.012 0.000 1.003 130 N HN 0.062 nan 8.380 nan 0.000 0.424 131 K N 1.202 121.602 120.400 0.001 0.000 2.057 131 K HA 0.077 4.400 4.320 0.005 0.000 0.207 131 K C 1.889 178.488 176.600 -0.001 0.000 1.049 131 K CA 0.833 57.140 56.287 0.032 0.000 0.931 131 K CB -0.347 32.224 32.500 0.119 0.000 0.714 131 K HN 0.128 nan 8.250 nan 0.000 0.440 132 I N 0.303 120.850 120.570 -0.038 0.000 2.226 132 I HA -0.243 3.930 4.170 0.005 0.000 0.245 132 I C 2.107 178.174 176.117 -0.082 0.000 1.100 132 I CA 0.700 61.948 61.300 -0.087 0.000 1.374 132 I CB -0.271 37.632 38.000 -0.161 0.000 1.057 132 I HN 0.171 nan 8.210 nan 0.000 0.413 133 L N 0.880 122.063 121.223 -0.066 0.000 2.046 133 L HA -0.208 4.135 4.340 0.005 0.000 0.208 133 L C 2.344 179.196 176.870 -0.029 0.000 1.077 133 L CA 1.913 56.724 54.840 -0.048 0.000 0.747 133 L CB -0.540 41.496 42.059 -0.038 0.000 0.896 133 L HN 0.195 nan 8.230 nan 0.000 0.432 134 E N -0.887 119.301 120.200 -0.020 0.000 2.047 134 E HA -0.186 4.167 4.350 0.005 0.000 0.191 134 E C 2.066 178.660 176.600 -0.010 0.000 0.987 134 E CA 1.116 57.511 56.400 -0.009 0.000 0.799 134 E CB -0.049 29.651 29.700 0.000 0.000 0.752 134 E HN 0.358 nan 8.360 nan 0.000 0.449 135 K N 0.160 120.552 120.400 -0.014 0.000 2.186 135 K HA -0.016 4.307 4.320 0.005 0.000 0.202 135 K C 1.342 177.931 176.600 -0.020 0.000 1.052 135 K CA 0.795 57.075 56.287 -0.013 0.000 0.965 135 K CB 0.399 32.894 32.500 -0.009 0.000 0.746 135 K HN 0.059 nan 8.250 nan 0.000 0.457 136 E N -0.075 120.104 120.200 -0.035 0.000 2.601 136 E HA 0.060 4.413 4.350 0.005 0.000 0.219 136 E C -0.285 176.296 176.600 -0.031 0.000 0.964 136 E CA -0.043 56.335 56.400 -0.036 0.000 1.050 136 E CB 0.844 30.505 29.700 -0.064 0.000 1.068 136 E HN -0.004 nan 8.360 nan 0.000 0.496 137 K N 0.772 121.153 120.400 -0.031 0.000 3.088 137 K HA -0.172 4.151 4.320 0.005 0.000 0.273 137 K C -0.092 176.488 176.600 -0.034 0.000 1.111 137 K CA 0.600 56.874 56.287 -0.023 0.000 0.803 137 K CB -1.429 31.067 32.500 -0.007 0.000 1.226 137 K HN 0.170 nan 8.250 nan 0.000 0.485 138 I N 1.552 122.082 120.570 -0.066 0.000 2.378 138 I HA 0.121 4.294 4.170 0.005 0.000 0.291 138 I C 1.143 177.197 176.117 -0.106 0.000 0.992 138 I CA -0.421 60.824 61.300 -0.091 0.000 1.154 138 I CB 1.649 39.571 38.000 -0.131 0.000 1.315 138 I HN 0.105 nan 8.210 nan 0.000 0.448 139 T N 4.592 119.101 114.554 -0.076 0.000 2.889 139 T HA 0.687 5.040 4.350 0.005 0.000 0.291 139 T C -0.063 174.604 174.700 -0.054 0.000 0.995 139 T CA -0.541 61.527 62.100 -0.053 0.000 1.092 139 T CB 1.601 70.468 68.868 -0.002 0.000 0.954 139 T HN 0.479 nan 8.240 nan 0.000 0.506 140 V N -0.232 119.650 119.914 -0.053 0.000 3.102 140 V HA 0.872 4.995 4.120 0.005 0.000 0.312 140 V C -0.448 175.626 176.094 -0.033 0.000 1.135 140 V CA -0.891 61.398 62.300 -0.018 0.000 1.022 140 V CB 1.888 33.698 31.823 -0.022 0.000 1.056 140 V HN 1.013 nan 8.190 nan 0.000 0.436 141 T N 1.910 116.445 114.554 -0.032 0.000 2.823 141 T HA 0.686 5.039 4.350 0.005 0.000 0.279 141 T C -0.590 174.059 174.700 -0.085 0.000 0.998 141 T CA -0.332 61.741 62.100 -0.045 0.000 0.994 141 T CB 1.507 70.372 68.868 -0.005 0.000 0.960 141 T HN 0.745 nan 8.240 nan 0.000 0.448 142 V N 2.563 122.426 119.914 -0.085 0.000 2.435 142 V HA 0.770 4.893 4.120 0.005 0.000 0.290 142 V C 0.592 176.676 176.094 -0.017 0.000 1.030 142 V CA -0.601 61.647 62.300 -0.087 0.000 0.881 142 V CB 1.753 33.492 31.823 -0.139 0.000 0.983 142 V HN 1.032 nan 8.190 nan 0.000 0.445 143 G N 4.667 113.514 108.800 0.079 0.000 2.461 143 G HA2 0.782 4.745 3.960 0.005 0.000 0.323 143 G HA3 0.782 4.745 3.960 0.005 0.000 0.323 143 G C -1.159 173.818 174.900 0.127 0.000 1.229 143 G CA -0.476 44.698 45.100 0.124 0.000 0.941 143 G HN 0.595 nan 8.290 nan 0.000 0.477 144 I N 1.425 122.043 120.570 0.081 0.000 2.499 144 I HA 0.580 4.753 4.170 0.005 0.000 0.288 144 I C 0.021 176.173 176.117 0.059 0.000 1.048 144 I CA -0.390 60.973 61.300 0.104 0.000 1.062 144 I CB 2.207 40.265 38.000 0.096 0.000 1.238 144 I HN 0.574 nan 8.210 nan 0.000 0.426 145 S N 3.390 119.192 115.700 0.169 0.000 2.873 145 S HA 0.329 4.802 4.470 0.005 0.000 0.303 145 S C 0.264 175.056 174.600 0.320 0.000 1.222 145 S CA -0.611 57.685 58.200 0.160 0.000 0.923 145 S CB 1.279 64.566 63.200 0.145 0.000 1.286 145 S HN 0.735 nan 8.310 nan 0.000 0.571 146 K N 0.287 120.854 120.400 0.279 0.000 2.361 146 K HA 0.148 4.471 4.320 0.005 0.000 0.196 146 K C 0.221 176.953 176.600 0.221 0.000 1.039 146 K CA 0.721 57.157 56.287 0.249 0.000 1.001 146 K CB -0.397 32.214 32.500 0.185 0.000 0.795 146 K HN 0.482 nan 8.250 nan 0.000 0.495 147 N N -0.604 118.255 118.700 0.264 0.000 2.972 147 N HA 0.155 4.898 4.740 0.005 0.000 0.262 147 N C -0.301 175.356 175.510 0.245 0.000 1.478 147 N CA -1.079 52.140 53.050 0.281 0.000 0.841 147 N CB 1.089 39.828 38.487 0.420 0.000 1.512 147 N HN -0.256 nan 8.380 nan 0.000 0.548 148 K N -0.491 120.031 120.400 0.203 0.000 2.057 148 K HA -0.048 4.275 4.320 0.005 0.000 0.207 148 K C 1.369 177.966 176.600 -0.004 0.000 1.049 148 K CA 1.545 57.867 56.287 0.058 0.000 0.931 148 K CB -0.374 31.934 32.500 -0.320 0.000 0.714 148 K HN 0.333 nan 8.250 nan 0.000 0.440 149 V N 0.765 120.566 119.914 -0.188 0.000 2.270 149 V HA -0.217 3.906 4.120 0.005 0.000 0.245 149 V C 2.001 177.878 176.094 -0.363 0.000 1.043 149 V CA 1.731 63.789 62.300 -0.403 0.000 1.014 149 V CB -0.545 30.818 31.823 -0.768 0.000 0.645 149 V HN 0.139 nan 8.190 nan 0.000 0.447 150 F N 0.759 120.641 119.950 -0.112 0.000 2.293 150 F HA -0.021 4.514 4.527 0.012 0.000 0.300 150 F C 2.386 178.163 175.800 -0.038 0.000 1.086 150 F CA 1.054 59.012 58.000 -0.069 0.000 1.375 150 F CB -0.865 38.110 39.000 -0.042 0.000 1.045 150 F HN 0.073 nan 8.300 nan 0.000 0.516 151 A N -0.145 122.765 122.820 0.149 0.000 1.933 151 A HA -0.230 4.093 4.320 0.005 0.000 0.218 151 A C 2.285 179.855 177.584 -0.023 0.000 1.175 151 A CA 1.839 53.952 52.037 0.126 0.000 0.628 151 A CB -0.641 18.496 19.000 0.230 0.000 0.814 151 A HN 0.348 nan 8.150 nan 0.000 0.444 152 K N -0.331 119.897 120.400 -0.287 0.000 2.062 152 K HA -0.030 4.293 4.320 0.005 0.000 0.205 152 K C 1.817 178.298 176.600 -0.199 0.000 1.051 152 K CA 1.322 57.243 56.287 -0.611 0.000 0.941 152 K CB -0.302 31.777 32.500 -0.702 0.000 0.719 152 K HN 0.470 nan 8.250 nan 0.000 0.440 153 I N 1.324 121.806 120.570 -0.147 0.000 2.208 153 I HA -0.299 3.874 4.170 0.005 0.000 0.245 153 I C 2.483 178.613 176.117 0.022 0.000 1.097 153 I CA 1.319 62.582 61.300 -0.062 0.000 1.363 153 I CB -0.383 37.571 38.000 -0.077 0.000 1.051 153 I HN 0.258 nan 8.210 nan 0.000 0.413 154 A N 0.708 123.562 122.820 0.057 0.000 1.908 154 A HA -0.197 4.126 4.320 0.005 0.000 0.218 154 A C 2.553 180.181 177.584 0.073 0.000 1.181 154 A CA 1.987 54.064 52.037 0.067 0.000 0.627 154 A CB -0.882 18.159 19.000 0.068 0.000 0.818 154 A HN 0.445 nan 8.150 nan 0.000 0.445 155 A N -0.031 122.860 122.820 0.119 0.000 1.902 155 A HA -0.183 4.140 4.320 0.005 0.000 0.217 155 A C 1.771 179.419 177.584 0.107 0.000 1.181 155 A CA 1.856 53.984 52.037 0.152 0.000 0.623 155 A CB -0.604 18.604 19.000 0.347 0.000 0.818 155 A HN 0.463 nan 8.150 nan 0.000 0.443 156 D N -0.262 120.191 120.400 0.087 0.000 2.123 156 D HA -0.162 4.481 4.640 0.005 0.000 0.196 156 D C 1.969 178.301 176.300 0.053 0.000 0.992 156 D CA 1.488 55.527 54.000 0.064 0.000 0.833 156 D CB -0.362 40.456 40.800 0.030 0.000 0.954 156 D HN 0.515 nan 8.370 nan 0.000 0.455 157 M N 0.047 119.673 119.600 0.044 0.000 2.229 157 M HA -0.061 4.422 4.480 0.005 0.000 0.264 157 M C 1.918 178.236 176.300 0.031 0.000 1.063 157 M CA 1.217 56.538 55.300 0.035 0.000 1.114 157 M CB 0.075 32.694 32.600 0.033 0.000 1.387 157 M HN -0.052 nan 8.290 nan 0.000 0.420 158 A N -0.378 122.461 122.820 0.032 0.000 2.308 158 A HA 0.126 4.449 4.320 0.005 0.000 0.217 158 A C 0.614 178.201 177.584 0.006 0.000 1.216 158 A CA -0.132 51.915 52.037 0.017 0.000 0.864 158 A CB -0.098 18.909 19.000 0.012 0.000 0.902 158 A HN 0.236 nan 8.150 nan 0.000 0.499 159 K N 1.655 122.072 120.400 0.028 0.000 2.436 159 K HA 0.212 4.535 4.320 0.005 0.000 0.275 159 K C -2.301 174.267 176.600 -0.054 0.000 0.999 159 K CA -0.929 55.376 56.287 0.029 0.000 0.980 159 K CB 0.406 32.975 32.500 0.115 0.000 0.919 159 K HN 0.283 nan 8.250 nan 0.000 0.484 160 P HA 0.126 nan 4.420 nan 0.000 0.283 160 P C -0.691 176.551 177.300 -0.097 0.000 1.278 160 P CA -0.498 62.503 63.100 -0.165 0.000 0.834 160 P CB 0.543 31.963 31.700 -0.466 0.000 1.150 161 N N -1.250 117.430 118.700 -0.033 0.000 2.716 161 N HA -0.135 4.608 4.740 0.005 0.000 0.250 161 N C -0.022 175.464 175.510 -0.039 0.000 1.033 161 N CA 1.259 54.291 53.050 -0.028 0.000 0.727 161 N CB -1.357 37.117 38.487 -0.022 0.000 0.950 161 N HN 0.768 nan 8.380 nan 0.000 0.541 162 G N -0.412 108.365 108.800 -0.038 0.000 2.932 162 G HA2 0.806 4.769 3.960 0.005 0.000 0.283 162 G HA3 0.806 4.769 3.960 0.005 0.000 0.283 162 G C -0.778 174.083 174.900 -0.065 0.000 1.336 162 G CA -0.504 44.573 45.100 -0.038 0.000 1.056 162 G HN 0.409 nan 8.290 nan 0.000 0.522 163 I N -0.647 119.879 120.570 -0.074 0.000 2.680 163 I HA 0.661 4.834 4.170 0.005 0.000 0.291 163 I C -1.772 174.305 176.117 -0.068 0.000 1.244 163 I CA -0.936 60.276 61.300 -0.147 0.000 1.042 163 I CB 2.271 40.060 38.000 -0.352 0.000 1.277 163 I HN 0.534 nan 8.210 nan 0.000 0.423 164 K N 6.048 126.422 120.400 -0.042 0.000 2.535 164 K HA 0.594 4.917 4.320 0.005 0.000 0.251 164 K C -2.211 174.400 176.600 0.019 0.000 0.942 164 K CA -0.475 55.832 56.287 0.034 0.000 0.798 164 K CB 2.136 34.654 32.500 0.030 0.000 1.267 164 K HN 0.319 nan 8.250 nan 0.000 0.434 165 V N 5.808 125.746 119.914 0.040 0.000 2.407 165 V HA 0.464 4.587 4.120 0.005 0.000 0.278 165 V C -0.036 175.964 176.094 -0.157 0.000 1.037 165 V CA -0.592 61.653 62.300 -0.092 0.000 0.900 165 V CB 1.180 32.940 31.823 -0.104 0.000 0.983 165 V HN 0.704 nan 8.190 nan 0.000 0.459 166 I N 5.511 125.955 120.570 -0.211 0.000 2.337 166 I HA 0.276 4.449 4.170 0.005 0.000 0.285 166 I C 0.079 175.995 176.117 -0.335 0.000 1.041 166 I CA -0.579 60.610 61.300 -0.186 0.000 1.199 166 I CB 1.093 39.057 38.000 -0.060 0.000 1.370 166 I HN 0.738 nan 8.210 nan 0.000 0.470 167 D N 3.729 123.936 120.400 -0.322 0.000 2.433 167 D HA 0.054 4.697 4.640 0.005 0.000 0.255 167 D C 0.641 176.880 176.300 -0.102 0.000 1.226 167 D CA -0.322 53.518 54.000 -0.267 0.000 1.015 167 D CB 0.803 41.529 40.800 -0.124 0.000 1.091 167 D HN 0.242 nan 8.370 nan 0.000 0.527 168 D N -0.747 119.669 120.400 0.026 0.000 2.104 168 D HA -0.142 4.501 4.640 0.005 0.000 0.194 168 D C 1.731 177.991 176.300 -0.068 0.000 0.994 168 D CA 1.098 55.089 54.000 -0.015 0.000 0.830 168 D CB -0.011 40.809 40.800 0.034 0.000 0.959 168 D HN 0.413 nan 8.370 nan 0.000 0.452 169 E N 0.486 120.659 120.200 -0.044 0.000 2.110 169 E HA -0.178 4.175 4.350 0.005 0.000 0.193 169 E C 1.977 178.532 176.600 -0.076 0.000 0.988 169 E CA 0.646 57.015 56.400 -0.051 0.000 0.804 169 E CB -0.204 29.478 29.700 -0.030 0.000 0.745 169 E HN 0.509 nan 8.360 nan 0.000 0.458 170 E N 0.419 120.563 120.200 -0.092 0.000 2.208 170 E HA -0.088 4.265 4.350 0.005 0.000 0.193 170 E C 2.037 178.543 176.600 -0.155 0.000 0.988 170 E CA 0.439 56.780 56.400 -0.097 0.000 0.828 170 E CB 0.258 29.907 29.700 -0.084 0.000 0.763 170 E HN -0.038 nan 8.360 nan 0.000 0.478 171 V N 1.460 121.215 119.914 -0.265 0.000 2.332 171 V HA -0.310 3.813 4.120 0.005 0.000 0.248 171 V C 2.197 178.101 176.094 -0.317 0.000 1.055 171 V CA 2.149 64.138 62.300 -0.518 0.000 1.038 171 V CB -0.405 31.015 31.823 -0.671 0.000 0.651 171 V HN 0.255 nan 8.190 nan 0.000 0.450 172 K N -0.389 119.901 120.400 -0.183 0.000 2.057 172 K HA -0.199 4.124 4.320 0.005 0.000 0.207 172 K C 2.410 178.975 176.600 -0.058 0.000 1.049 172 K CA 1.573 57.800 56.287 -0.099 0.000 0.931 172 K CB -0.286 32.173 32.500 -0.069 0.000 0.714 172 K HN 0.300 nan 8.250 nan 0.000 0.440 173 R N 1.199 121.666 120.500 -0.055 0.000 2.091 173 R HA -0.141 4.202 4.340 0.005 0.000 0.238 173 R C 2.190 178.488 176.300 -0.005 0.000 1.136 173 R CA 1.346 57.429 56.100 -0.027 0.000 0.959 173 R CB -0.245 30.040 30.300 -0.025 0.000 0.856 173 R HN 0.147 nan 8.270 nan 0.000 0.437 174 L N 0.279 121.503 121.223 0.002 0.000 2.056 174 L HA -0.159 4.184 4.340 0.005 0.000 0.207 174 L C 2.443 179.373 176.870 0.100 0.000 1.078 174 L CA 1.086 55.971 54.840 0.076 0.000 0.749 174 L CB -0.345 41.822 42.059 0.179 0.000 0.901 174 L HN 0.249 nan 8.230 nan 0.000 0.433 175 I N -0.337 120.288 120.570 0.092 0.000 2.194 175 I HA -0.358 3.815 4.170 0.005 0.000 0.246 175 I C 2.732 178.873 176.117 0.040 0.000 1.093 175 I CA 1.501 62.851 61.300 0.082 0.000 1.355 175 I CB -0.319 37.713 38.000 0.052 0.000 1.046 175 I HN 0.237 nan 8.210 nan 0.000 0.413 176 R N 0.171 120.684 120.500 0.021 0.000 2.093 176 R HA -0.062 4.281 4.340 0.005 0.000 0.224 176 R C 1.689 177.997 176.300 0.014 0.000 1.101 176 R CA 1.156 57.264 56.100 0.012 0.000 0.979 176 R CB -0.053 30.248 30.300 0.003 0.000 0.877 176 R HN 0.451 nan 8.270 nan 0.000 0.441 177 E N -0.133 120.078 120.200 0.018 0.000 2.485 177 E HA 0.069 4.422 4.350 0.005 0.000 0.213 177 E C -0.396 176.215 176.600 0.018 0.000 0.923 177 E CA -0.316 56.092 56.400 0.014 0.000 1.054 177 E CB 0.570 30.276 29.700 0.010 0.000 1.077 177 E HN -0.033 nan 8.360 nan 0.000 0.509 178 L N 2.721 123.961 121.223 0.028 0.000 2.360 178 L HA 0.096 4.439 4.340 0.005 0.000 0.276 178 L C -0.087 176.788 176.870 0.008 0.000 1.121 178 L CA -0.155 54.699 54.840 0.023 0.000 0.845 178 L CB 0.574 42.657 42.059 0.040 0.000 1.143 178 L HN -0.154 nan 8.230 nan 0.000 0.452 179 D N 4.042 124.443 120.400 0.002 0.000 2.531 179 D HA -0.147 4.496 4.640 0.005 0.000 0.239 179 D C 1.240 177.533 176.300 -0.012 0.000 1.144 179 D CA 0.583 54.581 54.000 -0.004 0.000 0.869 179 D CB 0.611 41.408 40.800 -0.005 0.000 1.160 179 D HN 0.700 nan 8.370 nan 0.000 0.484 180 I N 3.736 124.299 120.570 -0.012 0.000 2.454 180 I HA -0.266 3.907 4.170 0.005 0.000 0.254 180 I C 2.058 178.163 176.117 -0.020 0.000 1.156 180 I CA 1.133 62.422 61.300 -0.019 0.000 1.433 180 I CB 0.104 38.096 38.000 -0.013 0.000 1.082 180 I HN 0.553 nan 8.210 nan 0.000 0.432 181 A N -0.110 122.701 122.820 -0.015 0.000 2.076 181 A HA -0.236 4.087 4.320 0.005 0.000 0.220 181 A C 1.627 179.198 177.584 -0.021 0.000 1.160 181 A CA 1.981 54.009 52.037 -0.015 0.000 0.653 181 A CB -0.499 18.493 19.000 -0.012 0.000 0.801 181 A HN 0.449 nan 8.150 nan 0.000 0.455 182 D N -0.738 119.646 120.400 -0.027 0.000 2.340 182 D HA 0.160 4.803 4.640 0.005 0.000 0.220 182 D C 0.074 176.337 176.300 -0.062 0.000 1.039 182 D CA 0.123 54.102 54.000 -0.035 0.000 0.866 182 D CB 0.108 40.892 40.800 -0.025 0.000 0.913 182 D HN 0.162 nan 8.370 nan 0.000 0.523 183 V N 2.566 122.438 119.914 -0.069 0.000 2.488 183 V HA 0.134 4.257 4.120 0.005 0.000 0.277 183 V C -1.966 174.095 176.094 -0.056 0.000 1.046 183 V CA -1.581 60.655 62.300 -0.107 0.000 0.986 183 V CB 0.963 32.719 31.823 -0.111 0.000 0.989 183 V HN -0.078 nan 8.190 nan 0.000 0.475 184 P HA 0.086 nan 4.420 nan 0.000 0.261 184 P C 0.967 178.268 177.300 0.003 0.000 1.165 184 P CA 1.713 64.784 63.100 -0.049 0.000 0.759 184 P CB 0.293 31.942 31.700 -0.083 0.000 0.772 185 G N 2.598 111.369 108.800 -0.049 0.000 2.195 185 G HA2 -0.189 3.774 3.960 0.005 0.000 0.246 185 G HA3 -0.189 3.774 3.960 0.005 0.000 0.246 185 G C 0.006 174.883 174.900 -0.039 0.000 0.984 185 G CA -0.486 44.560 45.100 -0.091 0.000 0.633 185 G HN 0.481 nan 8.290 nan 0.000 0.525 186 I N 2.326 122.894 120.570 -0.003 0.000 2.330 186 I HA 0.577 4.750 4.170 0.005 0.000 0.286 186 I C 1.117 177.226 176.117 -0.014 0.000 1.025 186 I CA -0.395 60.906 61.300 0.001 0.000 1.197 186 I CB 0.298 38.308 38.000 0.016 0.000 1.358 186 I HN 0.159 nan 8.210 nan 0.000 0.467 187 G N 4.679 113.468 108.800 -0.019 0.000 2.671 187 G HA2 0.232 4.195 3.960 0.005 0.000 0.275 187 G HA3 0.232 4.195 3.960 0.005 0.000 0.275 187 G C 0.803 175.693 174.900 -0.017 0.000 1.368 187 G CA -0.386 44.702 45.100 -0.020 0.000 1.044 187 G HN 0.502 nan 8.290 nan 0.000 0.543 188 N N -0.352 118.338 118.700 -0.017 0.000 2.104 188 N HA -0.140 4.603 4.740 0.005 0.000 0.190 188 N C 2.173 177.675 175.510 -0.014 0.000 1.024 188 N CA 0.867 53.908 53.050 -0.014 0.000 0.853 188 N CB -0.170 38.309 38.487 -0.014 0.000 1.008 188 N HN 0.296 nan 8.380 nan 0.000 0.424 189 I N 1.274 121.835 120.570 -0.016 0.000 2.226 189 I HA -0.168 4.005 4.170 0.005 0.000 0.245 189 I C 1.957 178.064 176.117 -0.015 0.000 1.100 189 I CA 1.284 62.575 61.300 -0.016 0.000 1.374 189 I CB -1.557 36.432 38.000 -0.019 0.000 1.057 189 I HN 0.124 nan 8.210 nan 0.000 0.413 190 T N 1.201 115.746 114.554 -0.015 0.000 2.857 190 T HA 0.006 4.359 4.350 0.005 0.000 0.266 190 T C 2.080 176.775 174.700 -0.008 0.000 1.048 190 T CA 1.238 63.332 62.100 -0.011 0.000 1.139 190 T CB -0.238 68.626 68.868 -0.007 0.000 0.874 190 T HN 0.413 nan 8.240 nan 0.000 0.455 191 A N 1.801 124.616 122.820 -0.008 0.000 1.902 191 A HA -0.131 4.192 4.320 0.005 0.000 0.217 191 A C 2.332 179.911 177.584 -0.008 0.000 1.181 191 A CA 1.257 53.289 52.037 -0.007 0.000 0.623 191 A CB -0.371 18.624 19.000 -0.009 0.000 0.818 191 A HN 0.274 nan 8.150 nan 0.000 0.443 192 E N 0.264 120.458 120.200 -0.010 0.000 2.047 192 E HA -0.150 4.203 4.350 0.005 0.000 0.191 192 E C 1.968 178.562 176.600 -0.011 0.000 0.987 192 E CA 1.237 57.631 56.400 -0.010 0.000 0.799 192 E CB -0.352 29.342 29.700 -0.011 0.000 0.752 192 E HN 0.649 nan 8.360 nan 0.000 0.449 193 K N 0.420 120.813 120.400 -0.012 0.000 2.103 193 K HA -0.095 4.228 4.320 0.005 0.000 0.207 193 K C 2.361 178.953 176.600 -0.013 0.000 1.048 193 K CA 0.838 57.116 56.287 -0.014 0.000 0.930 193 K CB -0.184 32.306 32.500 -0.017 0.000 0.716 193 K HN 0.084 nan 8.250 nan 0.000 0.444 194 L N 1.103 122.320 121.223 -0.010 0.000 2.056 194 L HA -0.190 4.153 4.340 0.005 0.000 0.207 194 L C 2.248 179.114 176.870 -0.007 0.000 1.078 194 L CA 1.297 56.133 54.840 -0.007 0.000 0.749 194 L CB -0.358 41.699 42.059 -0.004 0.000 0.901 194 L HN 0.111 nan 8.230 nan 0.000 0.433 195 K N 0.067 120.463 120.400 -0.007 0.000 2.160 195 K HA -0.187 4.136 4.320 0.005 0.000 0.206 195 K C 1.964 178.560 176.600 -0.006 0.000 1.047 195 K CA 1.049 57.332 56.287 -0.006 0.000 0.930 195 K CB -0.142 32.354 32.500 -0.006 0.000 0.720 195 K HN 0.218 nan 8.250 nan 0.000 0.450 196 K N 0.744 121.139 120.400 -0.008 0.000 2.288 196 K HA -0.033 4.290 4.320 0.005 0.000 0.201 196 K C 1.810 178.404 176.600 -0.009 0.000 1.048 196 K CA 0.818 57.100 56.287 -0.009 0.000 0.956 196 K CB -0.006 32.487 32.500 -0.011 0.000 0.746 196 K HN 0.228 nan 8.250 nan 0.000 0.461 197 L N -0.220 120.998 121.223 -0.009 0.000 2.592 197 L HA 0.158 4.501 4.340 0.005 0.000 0.227 197 L C 0.983 177.850 176.870 -0.004 0.000 1.127 197 L CA 0.259 55.094 54.840 -0.008 0.000 0.884 197 L CB -0.109 41.944 42.059 -0.011 0.000 1.065 197 L HN 0.303 nan 8.230 nan 0.000 0.457 198 G N 0.949 109.747 108.800 -0.003 0.000 2.148 198 G HA2 -0.287 3.676 3.960 0.005 0.000 0.254 198 G HA3 -0.287 3.676 3.960 0.005 0.000 0.254 198 G C 0.259 175.159 174.900 0.000 0.000 0.981 198 G CA -0.165 44.934 45.100 -0.001 0.000 0.670 198 G HN 0.318 nan 8.290 nan 0.000 0.528 199 I N 1.248 121.817 120.570 -0.001 0.000 2.291 199 I HA 0.235 4.408 4.170 0.005 0.000 0.292 199 I C 0.813 176.930 176.117 -0.001 0.000 1.064 199 I CA -0.376 60.924 61.300 0.001 0.000 1.269 199 I CB 0.643 38.644 38.000 0.002 0.000 1.418 199 I HN 0.080 nan 8.210 nan 0.000 0.485 200 N N 5.064 123.764 118.700 0.000 0.000 2.257 200 N HA 0.142 4.885 4.740 0.005 0.000 0.200 200 N C -0.038 175.472 175.510 -0.001 0.000 1.163 200 N CA 0.071 53.120 53.050 -0.001 0.000 0.891 200 N CB 1.111 39.598 38.487 -0.001 0.000 1.067 200 N HN 0.479 nan 8.380 nan 0.000 0.497 201 K N 0.634 121.035 120.400 0.001 0.000 2.443 201 K HA 0.363 4.686 4.320 0.005 0.000 0.251 201 K C 1.088 177.690 176.600 0.002 0.000 0.972 201 K CA -0.628 55.661 56.287 0.003 0.000 0.833 201 K CB 1.904 34.409 32.500 0.007 0.000 1.317 201 K HN -0.174 nan 8.250 nan 0.000 0.441 202 L N 0.831 122.055 121.223 0.002 0.000 2.043 202 L HA -0.222 4.121 4.340 0.005 0.000 0.212 202 L C 2.297 179.173 176.870 0.010 0.000 1.075 202 L CA 1.289 56.128 54.840 -0.001 0.000 0.752 202 L CB -0.362 41.702 42.059 0.008 0.000 0.891 202 L HN 0.449 nan 8.230 nan 0.000 0.432 203 V N 0.045 119.968 119.914 0.016 0.000 2.490 203 V HA -0.289 3.834 4.120 0.005 0.000 0.250 203 V C 1.888 177.991 176.094 0.014 0.000 1.061 203 V CA 2.118 64.428 62.300 0.015 0.000 1.064 203 V CB -0.407 31.424 31.823 0.013 0.000 0.670 203 V HN 0.489 nan 8.190 nan 0.000 0.461 204 D N 0.140 120.547 120.400 0.012 0.000 2.218 204 D HA -0.145 4.498 4.640 0.005 0.000 0.204 204 D C 2.263 178.574 176.300 0.018 0.000 0.976 204 D CA 1.787 55.795 54.000 0.012 0.000 0.853 204 D CB -0.476 40.329 40.800 0.008 0.000 0.939 204 D HN 0.721 nan 8.370 nan 0.000 0.481 205 T N -1.437 113.130 114.554 0.021 0.000 3.007 205 T HA -0.041 4.312 4.350 0.005 0.000 0.270 205 T C 2.121 176.849 174.700 0.047 0.000 1.107 205 T CA 0.404 62.525 62.100 0.034 0.000 1.118 205 T CB -0.383 68.506 68.868 0.035 0.000 0.889 205 T HN 0.157 nan 8.240 nan 0.000 0.506 206 L N 0.719 121.963 121.223 0.035 0.000 2.240 206 L HA 0.123 4.466 4.340 0.005 0.000 0.211 206 L C 2.168 179.059 176.870 0.035 0.000 1.106 206 L CA 0.788 55.649 54.840 0.034 0.000 0.793 206 L CB -0.224 41.848 42.059 0.022 0.000 0.927 206 L HN 0.256 nan 8.230 nan 0.000 0.446 207 S N -0.605 115.113 115.700 0.030 0.000 2.575 207 S HA 0.318 4.791 4.470 0.005 0.000 0.237 207 S C 0.347 174.965 174.600 0.030 0.000 0.975 207 S CA -0.248 57.968 58.200 0.026 0.000 0.960 207 S CB 0.253 63.464 63.200 0.018 0.000 0.822 207 S HN 0.161 nan 8.310 nan 0.000 0.472 208 I N 1.930 122.523 120.570 0.040 0.000 2.525 208 I HA 0.289 4.462 4.170 0.005 0.000 0.301 208 I C 0.159 176.312 176.117 0.061 0.000 0.992 208 I CA -0.914 60.409 61.300 0.038 0.000 1.162 208 I CB 1.503 39.519 38.000 0.027 0.000 1.332 208 I HN 0.088 nan 8.210 nan 0.000 0.458 209 E N 5.149 125.379 120.200 0.050 0.000 2.558 209 E HA -0.189 4.164 4.350 0.005 0.000 0.255 209 E C 0.164 176.818 176.600 0.091 0.000 0.968 209 E CA 0.249 56.690 56.400 0.069 0.000 0.939 209 E CB 0.480 30.202 29.700 0.036 0.000 0.921 209 E HN 0.577 nan 8.360 nan 0.000 0.477 210 F N 5.446 125.399 119.950 0.006 0.000 2.134 210 F HA -0.187 4.342 4.527 0.004 0.000 0.299 210 F C 1.413 177.217 175.800 0.008 0.000 1.097 210 F CA 1.801 59.805 58.000 0.008 0.000 1.264 210 F CB 0.136 39.141 39.000 0.008 0.000 1.001 210 F HN 0.588 nan 8.300 nan 0.000 0.479 211 D N 0.358 120.714 120.400 -0.073 0.000 2.178 211 D HA -0.182 4.461 4.640 0.005 0.000 0.202 211 D C 2.148 178.345 176.300 -0.171 0.000 0.974 211 D CA 1.101 55.002 54.000 -0.165 0.000 0.841 211 D CB -0.302 40.492 40.800 -0.010 0.000 0.953 211 D HN 0.374 nan 8.370 nan 0.000 0.478 212 K N 0.263 120.599 120.400 -0.106 0.000 2.103 212 K HA -0.102 4.221 4.320 0.005 0.000 0.204 212 K C 2.067 178.599 176.600 -0.114 0.000 1.052 212 K CA 0.432 56.669 56.287 -0.084 0.000 0.945 212 K CB -0.055 32.422 32.500 -0.039 0.000 0.722 212 K HN -0.023 nan 8.250 nan 0.000 0.443 213 L N 1.783 122.917 121.223 -0.149 0.000 2.056 213 L HA -0.108 4.235 4.340 0.005 0.000 0.207 213 L C 2.231 178.974 176.870 -0.211 0.000 1.078 213 L CA 1.789 56.542 54.840 -0.145 0.000 0.749 213 L CB -0.457 41.537 42.059 -0.108 0.000 0.901 213 L HN 0.107 nan 8.230 nan 0.000 0.433 214 K N -0.804 119.364 120.400 -0.386 0.000 2.057 214 K HA -0.132 4.191 4.320 0.005 0.000 0.207 214 K C 1.942 178.421 176.600 -0.202 0.000 1.049 214 K CA 1.432 57.488 56.287 -0.384 0.000 0.931 214 K CB -0.635 31.488 32.500 -0.627 0.000 0.714 214 K HN 0.465 nan 8.250 nan 0.000 0.440 215 G N 0.689 109.389 108.800 -0.167 0.000 2.470 215 G HA2 -0.233 3.730 3.960 0.005 0.000 0.220 215 G HA3 -0.233 3.730 3.960 0.005 0.000 0.220 215 G C 1.304 176.158 174.900 -0.077 0.000 1.121 215 G CA 0.864 45.904 45.100 -0.101 0.000 0.766 215 G HN 0.322 nan 8.290 nan 0.000 0.553 216 M N 0.408 119.959 119.600 -0.081 0.000 2.412 216 M HA 0.312 4.795 4.480 0.005 0.000 0.263 216 M C 2.052 178.321 176.300 -0.051 0.000 1.122 216 M CA 1.076 56.342 55.300 -0.057 0.000 1.179 216 M CB 0.078 32.648 32.600 -0.049 0.000 1.335 216 M HN 0.288 nan 8.290 nan 0.000 0.465 217 I N -2.947 117.587 120.570 -0.059 0.000 4.154 217 I HA 0.571 4.744 4.170 0.005 0.000 0.334 217 I C 0.629 176.720 176.117 -0.043 0.000 1.371 217 I CA 0.017 61.292 61.300 -0.042 0.000 1.110 217 I CB -0.209 37.777 38.000 -0.023 0.000 1.085 217 I HN 0.337 nan 8.210 nan 0.000 0.398 218 G N 2.225 110.986 108.800 -0.066 0.000 2.712 218 G HA2 -0.236 3.727 3.960 0.005 0.000 0.686 218 G HA3 -0.236 3.727 3.960 0.005 0.000 0.686 218 G C 0.125 174.992 174.900 -0.055 0.000 1.321 218 G CA 0.184 45.250 45.100 -0.057 0.000 0.813 218 G HN 0.474 nan 8.290 nan 0.000 0.599 219 E N 0.357 120.537 120.200 -0.033 0.000 2.038 219 E HA -0.097 4.256 4.350 0.005 0.000 0.195 219 E C 2.888 179.544 176.600 0.095 0.000 1.000 219 E CA 2.188 58.605 56.400 0.028 0.000 0.803 219 E CB -0.246 29.495 29.700 0.068 0.000 0.750 219 E HN 1.129 nan 8.360 nan 0.000 0.448 220 A N 1.245 124.103 122.820 0.063 0.000 1.883 220 A HA -0.226 4.097 4.320 0.005 0.000 0.217 220 A C 2.085 179.733 177.584 0.106 0.000 1.186 220 A CA 1.851 53.932 52.037 0.073 0.000 0.624 220 A CB -0.437 18.575 19.000 0.021 0.000 0.822 220 A HN 0.157 nan 8.150 nan 0.000 0.444 221 K N -0.572 119.870 120.400 0.071 0.000 2.097 221 K HA -0.010 4.313 4.320 0.005 0.000 0.205 221 K C 2.336 179.038 176.600 0.170 0.000 1.050 221 K CA 0.916 57.273 56.287 0.117 0.000 0.938 221 K CB -0.286 32.245 32.500 0.052 0.000 0.718 221 K HN 0.458 nan 8.250 nan 0.000 0.442 222 A N 1.975 124.864 122.820 0.114 0.000 1.858 222 A HA -0.211 4.112 4.320 0.005 0.000 0.216 222 A C 1.950 179.701 177.584 0.279 0.000 1.190 222 A CA 1.609 53.725 52.037 0.132 0.000 0.617 222 A CB -0.344 18.629 19.000 -0.046 0.000 0.827 222 A HN 0.172 nan 8.150 nan 0.000 0.443 223 K N -1.732 118.867 120.400 0.333 0.000 2.063 223 K HA -0.193 4.130 4.320 0.005 0.000 0.208 223 K C 1.978 178.717 176.600 0.232 0.000 1.048 223 K CA 1.797 58.251 56.287 0.279 0.000 0.928 223 K CB -0.443 32.190 32.500 0.222 0.000 0.713 223 K HN 0.599 nan 8.250 nan 0.000 0.442 224 Y N 1.769 122.138 120.300 0.115 0.000 2.053 224 Y HA -0.265 4.295 4.550 0.016 0.000 0.277 224 Y C 1.763 177.716 175.900 0.088 0.000 1.159 224 Y CA 1.607 59.775 58.100 0.112 0.000 1.125 224 Y CB -0.436 38.066 38.460 0.070 0.000 0.969 224 Y HN -0.058 nan 8.280 nan 0.000 0.492 225 L N -0.429 120.791 121.223 -0.005 0.000 2.046 225 L HA -0.232 4.111 4.340 0.005 0.000 0.208 225 L C 2.528 179.362 176.870 -0.059 0.000 1.077 225 L CA 1.566 56.329 54.840 -0.129 0.000 0.747 225 L CB -0.604 41.455 42.059 0.001 0.000 0.896 225 L HN 0.294 nan 8.230 nan 0.000 0.432 226 I N -0.939 119.655 120.570 0.041 0.000 2.226 226 I HA -0.307 3.866 4.170 0.005 0.000 0.245 226 I C 2.857 178.990 176.117 0.027 0.000 1.100 226 I CA 1.326 62.658 61.300 0.052 0.000 1.374 226 I CB -0.306 37.757 38.000 0.106 0.000 1.057 226 I HN 0.218 nan 8.210 nan 0.000 0.413 227 S N 0.998 116.719 115.700 0.035 0.000 2.370 227 S HA -0.153 4.320 4.470 0.005 0.000 0.226 227 S C 2.064 176.703 174.600 0.065 0.000 1.033 227 S CA 1.372 59.606 58.200 0.058 0.000 1.011 227 S CB -0.275 62.991 63.200 0.111 0.000 0.852 227 S HN 0.310 nan 8.310 nan 0.000 0.457 228 L N 0.919 122.128 121.223 -0.022 0.000 2.027 228 L HA -0.046 4.297 4.340 0.005 0.000 0.206 228 L C 2.947 179.850 176.870 0.056 0.000 1.074 228 L CA 1.310 56.133 54.840 -0.029 0.000 0.745 228 L CB -0.670 41.200 42.059 -0.315 0.000 0.898 228 L HN 0.413 nan 8.230 nan 0.000 0.433 229 A N -0.236 122.590 122.820 0.009 0.000 2.019 229 A HA -0.172 4.151 4.320 0.005 0.000 0.219 229 A C 2.277 179.882 177.584 0.035 0.000 1.164 229 A CA 1.276 53.332 52.037 0.031 0.000 0.644 229 A CB -0.441 18.568 19.000 0.015 0.000 0.805 229 A HN 0.335 nan 8.150 nan 0.000 0.449 230 R N -1.220 119.300 120.500 0.033 0.000 2.313 230 R HA 0.003 4.346 4.340 0.005 0.000 0.199 230 R C -0.080 176.239 176.300 0.031 0.000 0.958 230 R CA 0.556 56.671 56.100 0.025 0.000 1.047 230 R CB 0.034 30.345 30.300 0.018 0.000 0.955 230 R HN 0.412 nan 8.270 nan 0.000 0.481 231 D N 0.606 121.039 120.400 0.054 0.000 2.835 231 D HA -0.167 4.476 4.640 0.005 0.000 0.230 231 D C -0.090 176.250 176.300 0.067 0.000 1.130 231 D CA 1.011 55.043 54.000 0.053 0.000 0.738 231 D CB -0.944 39.856 40.800 0.001 0.000 1.090 231 D HN 0.474 nan 8.370 nan 0.000 0.433 232 E N -1.221 119.034 120.200 0.091 0.000 2.541 232 E HA 0.016 4.369 4.350 0.005 0.000 0.219 232 E C 0.370 177.030 176.600 0.100 0.000 0.922 232 E CA -0.502 55.940 56.400 0.071 0.000 1.095 232 E CB 0.579 30.300 29.700 0.035 0.000 1.112 232 E HN 0.449 nan 8.360 nan 0.000 0.516 233 Y N 2.130 122.446 120.300 0.027 0.000 2.805 233 Y HA -0.064 4.487 4.550 0.002 0.000 0.331 233 Y C 0.305 176.228 175.900 0.039 0.000 1.241 233 Y CA 0.642 58.757 58.100 0.025 0.000 1.546 233 Y CB 0.282 38.745 38.460 0.006 0.000 1.248 233 Y HN -0.114 nan 8.280 nan 0.000 0.559 234 N N 3.883 122.352 118.700 -0.385 0.000 2.577 234 N HA 0.040 4.783 4.740 0.005 0.000 0.285 234 N C -1.688 173.626 175.510 -0.327 0.000 1.658 234 N CA -0.209 52.714 53.050 -0.211 0.000 0.865 234 N CB 0.094 38.532 38.487 -0.082 0.000 1.419 234 N HN 0.556 nan 8.380 nan 0.000 0.495 235 E N 1.528 121.343 120.200 -0.642 0.000 2.324 235 E HA 0.213 4.566 4.350 0.005 0.000 0.271 235 E C -2.040 174.458 176.600 -0.171 0.000 1.028 235 E CA -1.364 54.789 56.400 -0.413 0.000 0.890 235 E CB 0.529 29.938 29.700 -0.484 0.000 1.004 235 E HN 0.364 nan 8.360 nan 0.000 0.431 236 P HA 0.137 nan 4.420 nan 0.000 0.272 236 P C -0.127 177.147 177.300 -0.044 0.000 1.223 236 P CA -0.456 62.611 63.100 -0.055 0.000 0.784 236 P CB 0.586 32.261 31.700 -0.042 0.000 0.923 237 I N 2.593 123.157 120.570 -0.010 0.000 2.436 237 I HA 0.180 4.353 4.170 0.005 0.000 0.289 237 I C 1.350 177.480 176.117 0.021 0.000 1.083 237 I CA 0.385 61.691 61.300 0.010 0.000 1.372 237 I CB -0.341 37.701 38.000 0.070 0.000 1.408 237 I HN 0.395 nan 8.210 nan 0.000 0.516 238 R N 2.914 123.425 120.500 0.018 0.000 2.795 238 R HA 0.636 4.979 4.340 0.005 0.000 0.275 238 R C -0.896 175.430 176.300 0.043 0.000 0.981 238 R CA -0.775 55.341 56.100 0.026 0.000 0.917 238 R CB 0.918 31.222 30.300 0.008 0.000 1.202 238 R HN 0.370 nan 8.270 nan 0.000 0.469 239 T N 3.009 117.589 114.554 0.043 0.000 2.867 239 T HA 0.088 4.441 4.350 0.005 0.000 0.297 239 T C 0.013 174.741 174.700 0.047 0.000 0.989 239 T CA 0.032 62.162 62.100 0.050 0.000 1.159 239 T CB 0.069 68.963 68.868 0.044 0.000 0.928 239 T HN 0.287 nan 8.240 nan 0.000 0.538 240 R N 2.327 122.861 120.500 0.056 0.000 2.390 240 R HA 0.454 4.797 4.340 0.005 0.000 0.291 240 R C -0.704 175.629 176.300 0.055 0.000 1.070 240 R CA -0.564 55.567 56.100 0.052 0.000 1.014 240 R CB 0.945 31.281 30.300 0.061 0.000 1.007 240 R HN 0.337 nan 8.270 nan 0.000 0.466 241 V N 3.834 123.779 119.914 0.051 0.000 2.448 241 V HA 0.204 4.327 4.120 0.005 0.000 0.295 241 V C 0.157 176.297 176.094 0.078 0.000 1.025 241 V CA -0.965 61.375 62.300 0.068 0.000 0.859 241 V CB 1.554 33.416 31.823 0.065 0.000 0.988 241 V HN 0.619 nan 8.190 nan 0.000 0.431 242 R N 4.146 124.717 120.500 0.119 0.000 2.502 242 R HA 0.101 4.444 4.340 0.005 0.000 0.292 242 R C 0.732 177.127 176.300 0.158 0.000 0.998 242 R CA 0.939 57.131 56.100 0.153 0.000 1.056 242 R CB 0.220 30.641 30.300 0.202 0.000 0.939 242 R HN 0.680 nan 8.270 nan 0.000 0.411 243 K N 1.351 121.754 120.400 0.005 0.000 2.370 243 K HA 0.129 4.452 4.320 0.005 0.000 0.194 243 K C -0.265 176.046 176.600 -0.482 0.000 1.070 243 K CA 0.641 56.772 56.287 -0.261 0.000 0.998 243 K CB 0.543 32.939 32.500 -0.173 0.000 0.911 243 K HN 0.751 nan 8.250 nan 0.000 0.533 244 S N 0.199 115.839 115.700 -0.100 0.000 2.541 244 S HA 0.571 5.044 4.470 0.005 0.000 0.271 244 S C -0.955 173.803 174.600 0.263 0.000 1.133 244 S CA -1.000 57.223 58.200 0.038 0.000 0.876 244 S CB 1.877 65.059 63.200 -0.029 0.000 1.105 244 S HN -0.057 nan 8.310 nan 0.000 0.470 245 I N 1.574 122.361 120.570 0.362 0.000 2.534 245 I HA 0.762 4.935 4.170 0.005 0.000 0.288 245 I C 0.323 176.607 176.117 0.278 0.000 1.077 245 I CA -0.240 61.229 61.300 0.282 0.000 1.051 245 I CB 1.502 39.648 38.000 0.244 0.000 1.234 245 I HN 1.111 nan 8.210 nan 0.000 0.425 246 G N 4.747 113.666 108.800 0.198 0.000 2.660 246 G HA2 0.757 4.720 3.960 0.005 0.000 0.290 246 G HA3 0.757 4.720 3.960 0.005 0.000 0.290 246 G C -1.814 173.171 174.900 0.143 0.000 1.432 246 G CA -0.618 44.582 45.100 0.167 0.000 0.807 246 G HN 0.444 nan 8.290 nan 0.000 0.485 247 R N -0.687 119.889 120.500 0.127 0.000 2.566 247 R HA 0.712 5.055 4.340 0.005 0.000 0.271 247 R C -1.799 174.552 176.300 0.086 0.000 1.071 247 R CA -0.620 55.550 56.100 0.116 0.000 0.915 247 R CB 1.708 32.098 30.300 0.149 0.000 1.228 247 R HN 0.681 nan 8.270 nan 0.000 0.449 248 I N 4.281 124.892 120.570 0.069 0.000 2.686 248 I HA 0.721 4.894 4.170 0.005 0.000 0.295 248 I C -1.286 174.857 176.117 0.042 0.000 1.114 248 I CA -1.006 60.321 61.300 0.045 0.000 1.038 248 I CB 2.100 40.114 38.000 0.024 0.000 1.238 248 I HN 0.547 nan 8.210 nan 0.000 0.420 249 V N 1.970 121.898 119.914 0.025 0.000 2.841 249 V HA 0.609 4.732 4.120 0.005 0.000 0.310 249 V C -0.441 175.616 176.094 -0.061 0.000 1.090 249 V CA -0.398 61.914 62.300 0.020 0.000 0.930 249 V CB 1.523 33.405 31.823 0.098 0.000 1.014 249 V HN 0.707 nan 8.190 nan 0.000 0.425 250 T N 6.123 120.638 114.554 -0.065 0.000 2.780 250 T HA 0.531 4.884 4.350 0.005 0.000 0.294 250 T C 0.138 174.705 174.700 -0.222 0.000 0.949 250 T CA -0.174 61.851 62.100 -0.125 0.000 1.074 250 T CB 0.702 69.520 68.868 -0.082 0.000 0.910 250 T HN 0.719 nan 8.240 nan 0.000 0.501 251 M N 2.728 122.085 119.600 -0.405 0.000 2.255 251 M HA 0.272 4.756 4.480 0.005 0.000 0.336 251 M C 1.472 177.641 176.300 -0.218 0.000 1.135 251 M CA -0.627 54.259 55.300 -0.689 0.000 1.145 251 M CB 0.784 32.852 32.600 -0.887 0.000 1.473 251 M HN 0.458 nan 8.290 nan 0.000 0.462 252 K N 1.119 121.508 120.400 -0.020 0.000 2.032 252 K HA -0.099 4.224 4.320 0.005 0.000 0.209 252 K C 0.350 176.975 176.600 0.041 0.000 1.048 252 K CA 1.456 57.784 56.287 0.069 0.000 0.927 252 K CB 0.077 32.666 32.500 0.148 0.000 0.712 252 K HN 0.578 nan 8.250 nan 0.000 0.441 253 R N 0.496 121.012 120.500 0.027 0.000 2.621 253 R HA 0.356 4.699 4.340 0.005 0.000 0.292 253 R C -1.062 175.226 176.300 -0.021 0.000 0.969 253 R CA -0.966 55.145 56.100 0.019 0.000 0.887 253 R CB 0.820 31.144 30.300 0.040 0.000 1.180 253 R HN -0.186 nan 8.270 nan 0.000 0.450 254 N N 0.951 119.640 118.700 -0.017 0.000 2.407 254 N HA 0.059 4.802 4.740 0.005 0.000 0.250 254 N C -0.683 174.816 175.510 -0.020 0.000 1.236 254 N CA 0.325 53.357 53.050 -0.031 0.000 0.879 254 N CB 1.141 39.619 38.487 -0.016 0.000 1.088 254 N HN 0.657 nan 8.380 nan 0.000 0.450 255 S N 0.551 116.234 115.700 -0.028 0.000 2.596 255 S HA 0.523 4.996 4.470 0.005 0.000 0.270 255 S C -0.059 174.533 174.600 -0.015 0.000 1.155 255 S CA -0.733 57.459 58.200 -0.013 0.000 0.827 255 S CB 1.172 64.370 63.200 -0.004 0.000 1.130 255 S HN 0.592 nan 8.310 nan 0.000 0.467 256 R N 0.987 121.484 120.500 -0.006 0.000 2.531 256 R HA 0.240 4.584 4.340 0.005 0.000 0.316 256 R C 0.065 176.364 176.300 -0.001 0.000 0.955 256 R CA -0.135 55.962 56.100 -0.005 0.000 1.120 256 R CB 0.234 30.532 30.300 -0.003 0.000 1.361 256 R HN 0.659 nan 8.270 nan 0.000 0.534 257 N N 1.808 120.510 118.700 0.003 0.000 2.401 257 N HA -0.016 4.727 4.740 0.005 0.000 0.255 257 N C 0.993 176.505 175.510 0.003 0.000 1.110 257 N CA -0.172 52.882 53.050 0.007 0.000 0.949 257 N CB 0.950 39.444 38.487 0.013 0.000 1.110 257 N HN 0.006 nan 8.380 nan 0.000 0.490 258 L N 4.436 125.659 121.223 -0.000 0.000 2.043 258 L HA -0.168 4.175 4.340 0.005 0.000 0.212 258 L C 2.003 178.859 176.870 -0.025 0.000 1.075 258 L CA 1.796 56.630 54.840 -0.010 0.000 0.752 258 L CB -0.271 41.789 42.059 0.002 0.000 0.891 258 L HN 0.637 nan 8.230 nan 0.000 0.432 259 E N -0.633 119.561 120.200 -0.010 0.000 2.338 259 E HA -0.232 4.121 4.350 0.005 0.000 0.197 259 E C 1.994 178.582 176.600 -0.020 0.000 1.007 259 E CA 0.974 57.365 56.400 -0.015 0.000 0.849 259 E CB 0.021 29.725 29.700 0.006 0.000 0.774 259 E HN 0.691 nan 8.360 nan 0.000 0.506 260 E N 0.275 120.478 120.200 0.005 0.000 2.140 260 E HA -0.013 4.340 4.350 0.005 0.000 0.191 260 E C 2.014 178.677 176.600 0.104 0.000 0.973 260 E CA 0.218 56.644 56.400 0.044 0.000 0.829 260 E CB 0.159 29.893 29.700 0.058 0.000 0.781 260 E HN 0.154 nan 8.360 nan 0.000 0.466 261 I N 0.684 121.290 120.570 0.059 0.000 2.406 261 I HA -0.170 4.003 4.170 0.005 0.000 0.249 261 I C 2.276 178.391 176.117 -0.004 0.000 1.122 261 I CA 0.656 62.007 61.300 0.085 0.000 1.431 261 I CB -0.115 37.884 38.000 -0.003 0.000 1.087 261 I HN -0.012 nan 8.210 nan 0.000 0.424 262 K N 0.915 121.206 120.400 -0.182 0.000 2.034 262 K HA -0.199 4.124 4.320 0.005 0.000 0.214 262 K C -0.448 175.717 176.600 -0.726 0.000 1.051 262 K CA 2.017 57.972 56.287 -0.553 0.000 0.931 262 K CB -1.247 30.896 32.500 -0.595 0.000 0.715 262 K HN 0.243 nan 8.250 nan 0.000 0.446 263 P HA -0.165 nan 4.420 nan 0.000 0.216 263 P C 0.740 177.921 177.300 -0.198 0.000 1.150 263 P CA 1.298 64.236 63.100 -0.269 0.000 0.837 263 P CB -0.019 31.535 31.700 -0.242 0.000 0.786 264 Y N -1.052 119.174 120.300 -0.123 0.000 2.145 264 Y HA -0.150 4.403 4.550 0.005 0.000 0.286 264 Y C 2.308 178.172 175.900 -0.060 0.000 1.145 264 Y CA 0.860 58.922 58.100 -0.065 0.000 1.148 264 Y CB -1.374 37.051 38.460 -0.057 0.000 0.981 264 Y HN -0.134 nan 8.280 nan 0.000 0.507 265 L N -0.841 120.401 121.223 0.032 0.000 1.989 265 L HA -0.236 4.107 4.340 0.005 0.000 0.211 265 L C 2.035 178.949 176.870 0.073 0.000 1.071 265 L CA 1.809 56.650 54.840 0.001 0.000 0.749 265 L CB -1.059 40.940 42.059 -0.100 0.000 0.890 265 L HN 0.084 nan 8.230 nan 0.000 0.431 266 F N -0.011 119.869 119.950 -0.117 0.000 2.171 266 F HA -0.158 4.371 4.527 0.004 0.000 0.300 266 F C 2.794 178.508 175.800 -0.143 0.000 1.090 266 F CA 1.419 59.231 58.000 -0.312 0.000 1.293 266 F CB -1.204 37.660 39.000 -0.227 0.000 1.013 266 F HN 0.169 nan 8.300 nan 0.000 0.486 267 R N 0.375 120.964 120.500 0.149 0.000 2.083 267 R HA -0.155 4.188 4.340 0.005 0.000 0.237 267 R C 2.375 178.750 176.300 0.126 0.000 1.137 267 R CA 1.533 57.701 56.100 0.113 0.000 0.951 267 R CB -0.491 29.853 30.300 0.073 0.000 0.851 267 R HN 0.198 nan 8.270 nan 0.000 0.434 268 A N 0.646 123.549 122.820 0.138 0.000 1.933 268 A HA -0.139 4.184 4.320 0.005 0.000 0.218 268 A C 2.129 179.853 177.584 0.234 0.000 1.175 268 A CA 1.377 53.513 52.037 0.165 0.000 0.628 268 A CB -0.469 18.619 19.000 0.146 0.000 0.814 268 A HN 0.367 nan 8.150 nan 0.000 0.444 269 I N -0.498 120.206 120.570 0.224 0.000 2.179 269 I HA -0.211 3.962 4.170 0.005 0.000 0.242 269 I C 2.516 178.812 176.117 0.298 0.000 1.088 269 I CA 1.254 62.748 61.300 0.323 0.000 1.357 269 I CB -0.327 37.737 38.000 0.107 0.000 1.051 269 I HN 0.274 nan 8.210 nan 0.000 0.409 270 E N 0.901 121.216 120.200 0.192 0.000 2.058 270 E HA -0.244 4.109 4.350 0.005 0.000 0.194 270 E C 2.051 178.779 176.600 0.214 0.000 0.997 270 E CA 1.395 57.914 56.400 0.198 0.000 0.801 270 E CB -0.297 29.494 29.700 0.152 0.000 0.746 270 E HN 0.572 nan 8.360 nan 0.000 0.450 271 E N 0.533 120.842 120.200 0.181 0.000 2.077 271 E HA -0.121 4.232 4.350 0.005 0.000 0.193 271 E C 2.249 178.988 176.600 0.232 0.000 0.989 271 E CA 1.199 57.704 56.400 0.176 0.000 0.800 271 E CB -0.070 29.710 29.700 0.133 0.000 0.746 271 E HN 0.053 nan 8.360 nan 0.000 0.452 272 S N 0.286 116.142 115.700 0.259 0.000 2.356 272 S HA -0.162 4.311 4.470 0.005 0.000 0.223 272 S C 1.803 176.444 174.600 0.067 0.000 1.032 272 S CA 1.083 59.420 58.200 0.230 0.000 1.005 272 S CB -0.356 63.102 63.200 0.431 0.000 0.867 272 S HN 0.306 nan 8.310 nan 0.000 0.449 273 Y N -0.253 120.044 120.300 -0.005 0.000 2.293 273 Y HA -0.124 4.431 4.550 0.008 0.000 0.291 273 Y C 2.283 178.180 175.900 -0.004 0.000 1.137 273 Y CA 1.264 59.308 58.100 -0.094 0.000 1.202 273 Y CB -0.366 38.028 38.460 -0.110 0.000 0.990 273 Y HN 0.264 nan 8.280 nan 0.000 0.537 274 Y N 1.121 121.477 120.300 0.095 0.000 2.128 274 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 274 Y C 2.152 178.053 175.900 0.001 0.000 1.154 274 Y CA 1.788 59.915 58.100 0.045 0.000 1.149 274 Y CB -0.238 38.254 38.460 0.054 0.000 0.976 274 Y HN -0.051 nan 8.280 nan 0.000 0.505 275 K N -0.275 120.171 120.400 0.077 0.000 2.148 275 K HA -0.137 4.186 4.320 0.005 0.000 0.204 275 K C 2.053 178.578 176.600 -0.124 0.000 1.050 275 K CA 1.284 57.560 56.287 -0.018 0.000 0.942 275 K CB -0.270 32.267 32.500 0.063 0.000 0.724 275 K HN 0.350 nan 8.250 nan 0.000 0.446 276 L N 0.980 122.091 121.223 -0.187 0.000 2.046 276 L HA -0.160 4.183 4.340 0.005 0.000 0.208 276 L C 0.207 176.907 176.870 -0.284 0.000 1.077 276 L CA 0.660 55.304 54.840 -0.326 0.000 0.747 276 L CB -0.502 41.241 42.059 -0.527 0.000 0.896 276 L HN 0.307 nan 8.230 nan 0.000 0.432 277 D N 0.743 121.006 120.400 -0.228 0.000 3.359 277 D HA -0.238 4.405 4.640 0.005 0.000 0.212 277 D C 0.568 176.766 176.300 -0.170 0.000 1.160 277 D CA 0.636 54.518 54.000 -0.197 0.000 1.008 277 D CB -0.061 40.613 40.800 -0.210 0.000 0.809 277 D HN 0.271 nan 8.370 nan 0.000 0.387 278 K N -0.535 119.780 120.400 -0.143 0.000 3.578 278 K HA -0.250 4.073 4.320 0.005 0.000 0.270 278 K C 0.543 177.057 176.600 -0.143 0.000 1.003 278 K CA 1.496 57.715 56.287 -0.114 0.000 1.128 278 K CB -1.500 30.946 32.500 -0.089 0.000 1.341 278 K HN 0.638 nan 8.250 nan 0.000 0.499 279 R N 1.245 121.605 120.500 -0.234 0.000 2.438 279 R HA 0.343 4.686 4.340 0.005 0.000 0.287 279 R C 0.346 176.445 176.300 -0.336 0.000 1.077 279 R CA -0.193 55.711 56.100 -0.327 0.000 1.034 279 R CB 0.502 30.446 30.300 -0.592 0.000 0.993 279 R HN 0.011 nan 8.270 nan 0.000 0.459 280 I N 5.258 125.712 120.570 -0.194 0.000 2.389 280 I HA 0.319 4.492 4.170 0.005 0.000 0.288 280 I C -2.229 173.927 176.117 0.066 0.000 0.999 280 I CA -2.853 58.400 61.300 -0.078 0.000 1.129 280 I CB 1.592 39.597 38.000 0.008 0.000 1.288 280 I HN 0.379 nan 8.210 nan 0.000 0.444 281 P HA 0.387 nan 4.420 nan 0.000 0.286 281 P C -0.262 177.205 177.300 0.279 0.000 1.261 281 P CA -0.564 62.750 63.100 0.357 0.000 0.821 281 P CB 1.892 33.842 31.700 0.416 0.000 1.013 282 K N 0.497 121.063 120.400 0.277 0.000 2.353 282 K HA 0.387 4.710 4.320 0.005 0.000 0.195 282 K C 0.570 177.352 176.600 0.302 0.000 1.031 282 K CA 0.043 56.470 56.287 0.233 0.000 1.079 282 K CB 0.805 33.407 32.500 0.170 0.000 0.857 282 K HN 0.505 nan 8.250 nan 0.000 0.535 283 A N 1.521 124.523 122.820 0.303 0.000 2.401 283 A HA 0.691 5.014 4.320 0.005 0.000 0.310 283 A C -1.375 176.379 177.584 0.284 0.000 1.075 283 A CA -0.698 51.497 52.037 0.263 0.000 0.746 283 A CB 1.287 20.406 19.000 0.198 0.000 1.277 283 A HN 0.217 nan 8.150 nan 0.000 0.425 284 I N 1.455 122.102 120.570 0.128 0.000 2.582 284 I HA 0.534 4.707 4.170 0.005 0.000 0.292 284 I C -1.430 174.534 176.117 -0.255 0.000 1.066 284 I CA -0.415 60.854 61.300 -0.053 0.000 1.053 284 I CB 1.553 39.605 38.000 0.086 0.000 1.241 284 I HN 0.760 nan 8.210 nan 0.000 0.421 285 H N 6.098 125.050 119.070 -0.196 0.000 2.589 285 H HA 0.457 5.020 4.556 0.012 0.000 0.351 285 H C -1.155 174.092 175.328 -0.134 0.000 1.074 285 H CA -0.660 55.314 56.048 -0.122 0.000 1.203 285 H CB 2.562 32.267 29.762 -0.096 0.000 1.558 285 H HN 0.281 nan 8.280 nan 0.000 0.522 286 V N 3.615 123.532 119.914 0.006 0.000 2.483 286 V HA 0.222 4.345 4.120 0.005 0.000 0.295 286 V C -0.059 176.045 176.094 0.017 0.000 1.035 286 V CA -0.661 61.638 62.300 -0.002 0.000 0.896 286 V CB 2.215 34.037 31.823 -0.002 0.000 0.986 286 V HN 0.424 nan 8.190 nan 0.000 0.447 287 V N 4.391 124.309 119.914 0.006 0.000 2.604 287 V HA 0.940 5.063 4.120 0.005 0.000 0.305 287 V C -0.085 176.004 176.094 -0.009 0.000 1.043 287 V CA -0.183 62.118 62.300 0.002 0.000 0.888 287 V CB 1.844 33.665 31.823 -0.003 0.000 0.995 287 V HN 1.090 nan 8.190 nan 0.000 0.429 288 A N 5.354 128.167 122.820 -0.012 0.000 2.365 288 A HA 0.866 5.189 4.320 0.005 0.000 0.318 288 A C -1.264 176.306 177.584 -0.023 0.000 1.091 288 A CA -0.563 51.461 52.037 -0.022 0.000 0.763 288 A CB 2.047 21.035 19.000 -0.021 0.000 1.248 288 A HN 0.942 nan 8.150 nan 0.000 0.442 289 V N 2.703 122.599 119.914 -0.031 0.000 2.350 289 V HA 0.447 4.570 4.120 0.005 0.000 0.285 289 V C 0.770 176.846 176.094 -0.030 0.000 1.014 289 V CA -0.166 62.118 62.300 -0.027 0.000 0.831 289 V CB 1.026 32.832 31.823 -0.029 0.000 1.000 289 V HN 1.118 nan 8.190 nan 0.000 0.433 290 T N 0.863 115.404 114.554 -0.022 0.000 2.726 290 T HA 0.218 4.571 4.350 0.005 0.000 0.294 290 T C 1.112 175.802 174.700 -0.017 0.000 1.013 290 T CA -0.247 61.841 62.100 -0.020 0.000 0.996 290 T CB 0.964 69.824 68.868 -0.014 0.000 1.016 290 T HN 0.657 nan 8.240 nan 0.000 0.529 291 E N 1.033 121.225 120.200 -0.013 0.000 2.070 291 E HA -0.192 4.161 4.350 0.005 0.000 0.197 291 E C 1.355 177.953 176.600 -0.003 0.000 1.004 291 E CA 1.637 58.033 56.400 -0.007 0.000 0.805 291 E CB -0.171 29.527 29.700 -0.004 0.000 0.744 291 E HN 0.840 nan 8.360 nan 0.000 0.451 292 D N 0.304 120.701 120.400 -0.005 0.000 2.352 292 D HA -0.047 4.596 4.640 0.005 0.000 0.236 292 D C 0.702 177.000 176.300 -0.005 0.000 1.148 292 D CA 0.036 54.034 54.000 -0.003 0.000 0.844 292 D CB -0.231 40.566 40.800 -0.004 0.000 0.933 292 D HN 0.209 nan 8.370 nan 0.000 0.507 293 L N -1.091 120.128 121.223 -0.007 0.000 4.496 293 L HA -0.241 4.102 4.340 0.005 0.000 0.419 293 L C 0.056 176.919 176.870 -0.010 0.000 1.139 293 L CA 0.493 55.328 54.840 -0.008 0.000 0.975 293 L CB -1.737 40.318 42.059 -0.005 0.000 2.099 293 L HN 0.167 nan 8.230 nan 0.000 0.818 294 D N 0.561 120.955 120.400 -0.011 0.000 2.344 294 D HA 0.549 5.192 4.640 0.005 0.000 0.244 294 D C 0.134 176.426 176.300 -0.013 0.000 1.134 294 D CA 0.042 54.036 54.000 -0.011 0.000 0.930 294 D CB 0.761 41.555 40.800 -0.010 0.000 1.175 294 D HN 0.181 nan 8.370 nan 0.000 0.437 295 I N 1.859 122.421 120.570 -0.013 0.000 2.441 295 I HA 0.354 4.527 4.170 0.005 0.000 0.295 295 I C -0.669 175.442 176.117 -0.011 0.000 0.994 295 I CA -0.984 60.307 61.300 -0.014 0.000 1.144 295 I CB 1.878 39.869 38.000 -0.016 0.000 1.314 295 I HN 0.054 nan 8.210 nan 0.000 0.445 296 V N 3.862 123.770 119.914 -0.009 0.000 2.789 296 V HA 0.667 4.790 4.120 0.005 0.000 0.311 296 V C -0.327 175.768 176.094 0.001 0.000 1.073 296 V CA -0.567 61.730 62.300 -0.005 0.000 0.921 296 V CB 1.882 33.701 31.823 -0.006 0.000 1.009 296 V HN 0.858 nan 8.190 nan 0.000 0.426 297 S N 4.289 119.996 115.700 0.011 0.000 2.540 297 S HA 0.853 5.326 4.470 0.005 0.000 0.275 297 S C -1.197 173.429 174.600 0.043 0.000 1.123 297 S CA -1.025 57.194 58.200 0.031 0.000 0.907 297 S CB 2.700 65.925 63.200 0.042 0.000 1.081 297 S HN 0.608 nan 8.310 nan 0.000 0.476 298 R N 1.123 121.647 120.500 0.040 0.000 2.628 298 R HA 0.775 5.118 4.340 0.005 0.000 0.288 298 R C 0.023 176.294 176.300 -0.049 0.000 0.980 298 R CA -0.420 55.686 56.100 0.009 0.000 0.891 298 R CB 1.717 32.011 30.300 -0.011 0.000 1.188 298 R HN 1.008 nan 8.270 nan 0.000 0.450 299 G N 0.674 109.380 108.800 -0.156 0.000 2.730 299 G HA2 0.737 4.701 3.960 0.005 0.000 0.289 299 G HA3 0.737 4.701 3.960 0.005 0.000 0.289 299 G C -1.332 173.334 174.900 -0.390 0.000 1.341 299 G CA -0.587 44.178 45.100 -0.559 0.000 0.932 299 G HN 0.365 nan 8.290 nan 0.000 0.481 300 R N -0.552 119.692 120.500 -0.426 0.000 2.566 300 R HA 0.563 4.906 4.340 0.005 0.000 0.271 300 R C -1.428 174.693 176.300 -0.299 0.000 1.071 300 R CA -0.439 55.461 56.100 -0.333 0.000 0.915 300 R CB 1.950 32.056 30.300 -0.323 0.000 1.228 300 R HN 0.551 nan 8.270 nan 0.000 0.449 301 T N 4.214 118.589 114.554 -0.299 0.000 2.797 301 T HA 0.517 4.870 4.350 0.005 0.000 0.279 301 T C -0.911 173.602 174.700 -0.311 0.000 0.991 301 T CA -0.246 61.764 62.100 -0.151 0.000 0.979 301 T CB 0.534 69.368 68.868 -0.056 0.000 0.943 301 T HN 0.249 nan 8.240 nan 0.000 0.444 302 F N 3.041 122.934 119.950 -0.096 0.000 2.483 302 F HA 0.432 4.961 4.527 0.003 0.000 0.329 302 F C -1.373 174.318 175.800 -0.182 0.000 1.064 302 F CA -2.524 55.350 58.000 -0.210 0.000 0.986 302 F CB 1.083 39.815 39.000 -0.446 0.000 1.218 302 F HN 0.339 nan 8.300 nan 0.000 0.484 303 P HA 0.001 nan 4.420 nan 0.000 0.253 303 P C -0.739 176.633 177.300 0.120 0.000 1.281 303 P CA 0.920 64.060 63.100 0.067 0.000 0.792 303 P CB -0.355 31.409 31.700 0.107 0.000 1.193 304 H N -3.814 115.365 119.070 0.182 0.000 2.948 304 H HA 0.523 5.082 4.556 0.006 0.000 0.315 304 H C -0.459 174.927 175.328 0.097 0.000 1.360 304 H CA -1.055 55.061 56.048 0.112 0.000 1.125 304 H CB 0.574 30.382 29.762 0.077 0.000 1.844 304 H HN -0.114 nan 8.280 nan 0.000 0.529 305 G N 0.303 109.266 108.800 0.272 0.000 2.594 305 G HA2 0.418 4.381 3.960 0.005 0.000 0.243 305 G HA3 0.418 4.381 3.960 0.005 0.000 0.243 305 G C -0.291 174.698 174.900 0.149 0.000 1.229 305 G CA -0.681 44.523 45.100 0.174 0.000 0.843 305 G HN 0.489 nan 8.290 nan 0.000 0.578 306 I N 1.515 122.127 120.570 0.069 0.000 2.330 306 I HA 0.181 4.354 4.170 0.005 0.000 0.289 306 I C 0.903 177.068 176.117 0.080 0.000 1.001 306 I CA -0.498 60.791 61.300 -0.017 0.000 1.193 306 I CB 1.548 39.583 38.000 0.059 0.000 1.345 306 I HN 0.571 nan 8.210 nan 0.000 0.461 307 S N 5.227 120.927 115.700 -0.001 0.000 2.584 307 S HA 0.122 4.595 4.470 0.005 0.000 0.270 307 S C 1.138 175.626 174.600 -0.187 0.000 1.346 307 S CA -0.433 57.744 58.200 -0.039 0.000 1.018 307 S CB 1.380 64.534 63.200 -0.076 0.000 0.899 307 S HN 0.766 nan 8.310 nan 0.000 0.542 308 K N 0.803 120.950 120.400 -0.422 0.000 2.063 308 K HA -0.183 4.140 4.320 0.005 0.000 0.208 308 K C 1.756 178.127 176.600 -0.383 0.000 1.048 308 K CA 1.962 57.720 56.287 -0.881 0.000 0.928 308 K CB -0.305 31.745 32.500 -0.750 0.000 0.713 308 K HN 0.730 nan 8.250 nan 0.000 0.442 309 E N -0.259 119.771 120.200 -0.284 0.000 2.077 309 E HA -0.126 4.227 4.350 0.005 0.000 0.193 309 E C 1.954 178.484 176.600 -0.116 0.000 0.989 309 E CA 1.799 58.043 56.400 -0.260 0.000 0.800 309 E CB -0.374 29.186 29.700 -0.233 0.000 0.746 309 E HN 0.276 nan 8.360 nan 0.000 0.452 310 T N 0.402 114.906 114.554 -0.084 0.000 2.788 310 T HA -0.127 4.226 4.350 0.005 0.000 0.268 310 T C 1.895 176.637 174.700 0.069 0.000 1.044 310 T CA 1.166 63.254 62.100 -0.021 0.000 1.139 310 T CB -0.349 68.475 68.868 -0.073 0.000 0.867 310 T HN 0.290 nan 8.240 nan 0.000 0.454 311 A N 0.332 123.206 122.820 0.090 0.000 1.940 311 A HA -0.130 4.193 4.320 0.005 0.000 0.219 311 A C 1.958 179.699 177.584 0.263 0.000 1.176 311 A CA 1.439 53.630 52.037 0.257 0.000 0.631 311 A CB -1.061 18.125 19.000 0.310 0.000 0.814 311 A HN 0.602 nan 8.150 nan 0.000 0.446 312 Y N 1.183 121.475 120.300 -0.015 0.000 2.030 312 Y HA -0.303 4.251 4.550 0.007 0.000 0.274 312 Y C 3.266 179.215 175.900 0.082 0.000 1.153 312 Y CA 2.204 60.265 58.100 -0.066 0.000 1.115 312 Y CB -0.233 38.002 38.460 -0.374 0.000 0.969 312 Y HN 0.502 nan 8.280 nan 0.000 0.488 313 S N -0.632 115.201 115.700 0.221 0.000 2.406 313 S HA -0.180 4.293 4.470 0.005 0.000 0.228 313 S C 1.767 176.481 174.600 0.189 0.000 1.020 313 S CA 1.231 59.544 58.200 0.189 0.000 0.965 313 S CB -0.339 62.936 63.200 0.124 0.000 0.798 313 S HN 0.379 nan 8.310 nan 0.000 0.488 314 E N 2.778 123.099 120.200 0.202 0.000 2.077 314 E HA -0.130 4.223 4.350 0.005 0.000 0.193 314 E C 2.189 178.899 176.600 0.184 0.000 0.989 314 E CA 1.660 58.192 56.400 0.220 0.000 0.800 314 E CB -0.615 29.269 29.700 0.307 0.000 0.746 314 E HN 0.700 nan 8.360 nan 0.000 0.452 315 S N -0.791 115.028 115.700 0.198 0.000 2.382 315 S HA -0.125 4.348 4.470 0.005 0.000 0.228 315 S C 2.157 176.840 174.600 0.139 0.000 1.027 315 S CA 1.181 59.474 58.200 0.156 0.000 0.991 315 S CB -0.690 62.616 63.200 0.177 0.000 0.823 315 S HN 0.120 nan 8.310 nan 0.000 0.469 316 V N 2.358 122.387 119.914 0.191 0.000 2.287 316 V HA -0.191 3.932 4.120 0.005 0.000 0.248 316 V C 2.751 178.906 176.094 0.100 0.000 1.053 316 V CA 2.210 64.605 62.300 0.157 0.000 1.027 316 V CB -0.695 31.260 31.823 0.219 0.000 0.646 316 V HN 0.528 nan 8.190 nan 0.000 0.447 317 K N -0.385 120.077 120.400 0.103 0.000 2.057 317 K HA -0.092 4.231 4.320 0.005 0.000 0.206 317 K C 2.100 178.728 176.600 0.047 0.000 1.050 317 K CA 1.263 57.593 56.287 0.072 0.000 0.935 317 K CB -0.294 32.252 32.500 0.077 0.000 0.715 317 K HN 0.356 nan 8.250 nan 0.000 0.439 318 L N 0.734 121.984 121.223 0.046 0.000 2.046 318 L HA -0.203 4.140 4.340 0.005 0.000 0.208 318 L C 2.418 179.297 176.870 0.016 0.000 1.077 318 L CA 0.574 55.425 54.840 0.018 0.000 0.747 318 L CB -0.446 41.617 42.059 0.006 0.000 0.896 318 L HN 0.181 nan 8.230 nan 0.000 0.432 319 L N -0.288 120.949 121.223 0.024 0.000 2.046 319 L HA -0.228 4.115 4.340 0.005 0.000 0.208 319 L C 2.504 179.381 176.870 0.012 0.000 1.077 319 L CA 1.746 56.594 54.840 0.013 0.000 0.747 319 L CB -0.576 41.489 42.059 0.009 0.000 0.896 319 L HN 0.247 nan 8.230 nan 0.000 0.432 320 Q N -0.553 119.260 119.800 0.021 0.000 2.170 320 Q HA -0.255 4.088 4.340 0.005 0.000 0.203 320 Q C 2.220 178.227 176.000 0.013 0.000 0.976 320 Q CA 1.742 57.556 55.803 0.019 0.000 0.858 320 Q CB -0.184 28.571 28.738 0.029 0.000 0.907 320 Q HN 0.550 nan 8.270 nan 0.000 0.433 321 K N 1.092 121.499 120.400 0.011 0.000 2.026 321 K HA -0.153 4.170 4.320 0.005 0.000 0.208 321 K C 1.939 178.540 176.600 0.002 0.000 1.048 321 K CA 1.103 57.392 56.287 0.004 0.000 0.929 321 K CB -0.057 32.443 32.500 -0.001 0.000 0.713 321 K HN 0.131 nan 8.250 nan 0.000 0.439 322 I N 1.030 121.601 120.570 0.001 0.000 2.163 322 I HA -0.287 3.886 4.170 0.005 0.000 0.243 322 I C 2.042 178.158 176.117 -0.002 0.000 1.085 322 I CA 0.723 62.022 61.300 -0.001 0.000 1.347 322 I CB -0.268 37.731 38.000 -0.003 0.000 1.044 322 I HN 0.180 nan 8.210 nan 0.000 0.408 323 L N 0.455 121.678 121.223 -0.001 0.000 2.265 323 L HA -0.179 4.164 4.340 0.005 0.000 0.215 323 L C 2.315 179.186 176.870 0.001 0.000 1.117 323 L CA 1.674 56.514 54.840 -0.001 0.000 0.782 323 L CB -1.077 40.983 42.059 0.001 0.000 0.914 323 L HN 0.250 nan 8.230 nan 0.000 0.441 324 E N -0.501 119.701 120.200 0.003 0.000 2.318 324 E HA -0.067 4.286 4.350 0.005 0.000 0.193 324 E C 1.517 178.117 176.600 0.001 0.000 0.998 324 E CA 0.597 56.998 56.400 0.003 0.000 0.859 324 E CB 0.244 29.946 29.700 0.005 0.000 0.812 324 E HN 0.476 nan 8.360 nan 0.000 0.492 325 E N -0.324 119.876 120.200 -0.001 0.000 2.498 325 E HA 0.096 4.449 4.350 0.005 0.000 0.203 325 E C -0.477 176.121 176.600 -0.003 0.000 1.013 325 E CA -0.005 56.394 56.400 -0.002 0.000 0.927 325 E CB 0.765 30.464 29.700 -0.002 0.000 1.012 325 E HN 0.010 nan 8.360 nan 0.000 0.482 326 D N 0.754 121.152 120.400 -0.003 0.000 2.764 326 D HA 0.017 4.661 4.640 0.005 0.000 0.227 326 D C 0.014 176.312 176.300 -0.004 0.000 1.347 326 D CA -0.043 53.955 54.000 -0.004 0.000 0.953 326 D CB 1.418 42.215 40.800 -0.006 0.000 1.476 326 D HN -0.103 nan 8.370 nan 0.000 0.585 327 E N 2.086 122.284 120.200 -0.004 0.000 2.358 327 E HA 0.029 4.382 4.350 0.005 0.000 0.195 327 E C 0.552 177.150 176.600 -0.004 0.000 1.010 327 E CA 0.454 56.852 56.400 -0.003 0.000 0.856 327 E CB -0.072 29.626 29.700 -0.002 0.000 0.795 327 E HN 0.275 nan 8.360 nan 0.000 0.504 328 R N 1.324 121.821 120.500 -0.006 0.000 2.738 328 R HA 0.207 4.550 4.340 0.005 0.000 0.268 328 R C 0.265 176.560 176.300 -0.009 0.000 1.062 328 R CA -0.154 55.942 56.100 -0.007 0.000 1.158 328 R CB 0.530 30.826 30.300 -0.008 0.000 1.046 328 R HN 0.023 nan 8.270 nan 0.000 0.493 329 K N 1.550 121.944 120.400 -0.010 0.000 2.202 329 K HA 0.238 4.561 4.320 0.005 0.000 0.264 329 K C 0.060 176.648 176.600 -0.020 0.000 1.010 329 K CA -0.138 56.141 56.287 -0.013 0.000 0.940 329 K CB 0.689 33.182 32.500 -0.010 0.000 0.983 329 K HN 0.368 nan 8.250 nan 0.000 0.475 330 I N 1.833 122.386 120.570 -0.030 0.000 2.392 330 I HA 0.223 4.396 4.170 0.005 0.000 0.295 330 I C 1.441 177.520 176.117 -0.064 0.000 0.985 330 I CA -0.285 60.989 61.300 -0.044 0.000 1.221 330 I CB 1.679 39.650 38.000 -0.048 0.000 1.366 330 I HN 0.676 nan 8.210 nan 0.000 0.467 331 R N 4.856 125.316 120.500 -0.067 0.000 2.164 331 R HA 0.312 4.655 4.340 0.005 0.000 0.198 331 R C 0.145 176.372 176.300 -0.122 0.000 1.028 331 R CA 0.179 56.230 56.100 -0.081 0.000 1.083 331 R CB 0.620 30.891 30.300 -0.047 0.000 1.026 331 R HN 0.560 nan 8.270 nan 0.000 0.514 332 R N 0.328 120.768 120.500 -0.099 0.000 2.686 332 R HA 0.425 4.768 4.340 0.005 0.000 0.286 332 R C -1.478 174.769 176.300 -0.088 0.000 0.969 332 R CA -0.832 55.205 56.100 -0.105 0.000 0.898 332 R CB 2.338 32.598 30.300 -0.067 0.000 1.183 332 R HN 0.027 nan 8.270 nan 0.000 0.456 333 I N 0.683 121.199 120.570 -0.091 0.000 2.533 333 I HA 0.666 4.840 4.170 0.005 0.000 0.290 333 I C -0.703 175.406 176.117 -0.014 0.000 1.056 333 I CA -0.123 61.147 61.300 -0.051 0.000 1.057 333 I CB 2.228 40.194 38.000 -0.057 0.000 1.240 333 I HN 0.743 nan 8.210 nan 0.000 0.423 334 G N 5.149 113.948 108.800 -0.001 0.000 2.694 334 G HA2 0.695 4.658 3.960 0.005 0.000 0.290 334 G HA3 0.695 4.658 3.960 0.005 0.000 0.290 334 G C -2.134 172.772 174.900 0.011 0.000 1.386 334 G CA -0.673 44.438 45.100 0.018 0.000 0.872 334 G HN 0.651 nan 8.290 nan 0.000 0.475 335 V N -0.242 119.681 119.914 0.014 0.000 2.925 335 V HA 0.923 5.046 4.120 0.005 0.000 0.311 335 V C -0.835 175.186 176.094 -0.122 0.000 1.104 335 V CA -1.008 61.253 62.300 -0.065 0.000 0.954 335 V CB 2.116 33.913 31.823 -0.042 0.000 1.022 335 V HN 1.003 nan 8.190 nan 0.000 0.427 336 R N 4.048 124.373 120.500 -0.291 0.000 2.673 336 R HA 0.663 5.006 4.340 0.005 0.000 0.281 336 R C -2.166 173.846 176.300 -0.481 0.000 0.991 336 R CA -0.453 55.511 56.100 -0.226 0.000 0.896 336 R CB 1.890 32.154 30.300 -0.060 0.000 1.201 336 R HN 0.579 nan 8.270 nan 0.000 0.457 337 F N 1.813 121.870 119.950 0.178 0.000 2.495 337 F HA 0.587 5.116 4.527 0.003 0.000 0.327 337 F C 0.264 176.213 175.800 0.248 0.000 1.103 337 F CA -0.183 57.950 58.000 0.221 0.000 0.949 337 F CB 2.340 41.431 39.000 0.153 0.000 1.142 337 F HN 0.706 nan 8.300 nan 0.000 0.457 338 S N 0.078 115.967 115.700 0.316 0.000 2.752 338 S HA 0.615 5.088 4.470 0.005 0.000 0.284 338 S C -1.103 173.444 174.600 -0.088 0.000 1.189 338 S CA -1.410 56.723 58.200 -0.111 0.000 0.835 338 S CB 1.505 64.637 63.200 -0.114 0.000 1.192 338 S HN 0.594 nan 8.310 nan 0.000 0.506 339 K N 0.357 120.585 120.400 -0.286 0.000 3.619 339 K HA -0.123 4.200 4.320 0.005 0.000 0.275 339 K C -1.128 175.515 176.600 0.073 0.000 0.993 339 K CA 0.294 56.524 56.287 -0.095 0.000 0.787 339 K CB -1.918 30.599 32.500 0.028 0.000 1.431 339 K HN 0.390 nan 8.250 nan 0.000 0.451 340 F N 0.877 120.861 119.950 0.057 0.000 2.450 340 F HA 0.278 4.806 4.527 0.002 0.000 0.339 340 F C 1.773 177.597 175.800 0.040 0.000 1.146 340 F CA -1.204 56.821 58.000 0.043 0.000 1.267 340 F CB 0.224 39.238 39.000 0.024 0.000 1.178 340 F HN 0.032 nan 8.300 nan 0.000 0.585 341 I N 0.000 120.714 120.570 0.240 0.000 2.984 341 I HA 0.000 4.173 4.170 0.005 0.000 0.288 341 I CA 0.000 61.385 61.300 0.142 0.000 1.566 341 I CB 0.000 38.062 38.000 0.104 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494