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 1ryr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 I N 4.688 125.328 120.570 0.117 0.000 2.418 2 I HA 0.561 4.736 4.170 0.009 0.000 0.287 2 I C -1.013 175.228 176.117 0.206 0.000 1.008 2 I CA -0.949 60.470 61.300 0.197 0.000 1.104 2 I CB 2.021 40.110 38.000 0.149 0.000 1.264 2 I HN 0.403 nan 8.210 nan 0.000 0.438 3 V N 7.262 127.322 119.914 0.244 0.000 2.459 3 V HA 0.440 4.566 4.120 0.009 0.000 0.295 3 V C -0.327 175.907 176.094 0.234 0.000 1.029 3 V CA -0.661 61.779 62.300 0.234 0.000 0.874 3 V CB 2.276 34.249 31.823 0.250 0.000 0.985 3 V HN 0.505 nan 8.190 nan 0.000 0.438 4 L N 5.392 126.746 121.223 0.218 0.000 2.319 4 L HA 0.632 4.978 4.340 0.009 0.000 0.281 4 L C -1.293 175.693 176.870 0.194 0.000 1.005 4 L CA -0.459 54.481 54.840 0.167 0.000 0.828 4 L CB 1.165 43.281 42.059 0.095 0.000 1.227 4 L HN 0.644 nan 8.230 nan 0.000 0.415 5 F N 5.807 125.750 119.950 -0.012 0.000 2.421 5 F HA 0.644 5.176 4.527 0.009 0.000 0.337 5 F C -0.928 174.766 175.800 -0.177 0.000 1.105 5 F CA -0.592 57.308 58.000 -0.167 0.000 1.049 5 F CB 1.583 40.454 39.000 -0.214 0.000 1.139 5 F HN 0.096 nan 8.300 nan 0.000 0.479 6 V N 5.316 124.708 119.914 -0.870 0.000 2.409 6 V HA 0.321 4.447 4.120 0.009 0.000 0.291 6 V C -1.091 174.339 176.094 -1.106 0.000 1.020 6 V CA -0.724 61.154 62.300 -0.703 0.000 0.848 6 V CB 1.407 33.037 31.823 -0.321 0.000 0.990 6 V HN 0.672 nan 8.190 nan 0.000 0.430 7 D N 4.430 124.375 120.400 -0.758 0.000 2.462 7 D HA 0.388 5.033 4.640 0.009 0.000 0.245 7 D C -0.649 175.523 176.300 -0.214 0.000 1.122 7 D CA -0.501 53.115 54.000 -0.640 0.000 0.864 7 D CB 0.995 41.567 40.800 -0.381 0.000 1.098 7 D HN 0.169 nan 8.370 nan 0.000 0.541 8 F N 2.009 121.762 119.950 -0.328 0.000 2.538 8 F HA 0.158 4.690 4.527 0.008 0.000 0.371 8 F C 1.310 177.054 175.800 -0.093 0.000 1.087 8 F CA -0.688 57.174 58.000 -0.230 0.000 1.250 8 F CB 0.045 38.799 39.000 -0.411 0.000 1.110 8 F HN 0.144 nan 8.300 nan 0.000 0.570 9 D N 3.028 123.508 120.400 0.134 0.000 2.424 9 D HA -0.029 4.616 4.640 0.009 0.000 0.244 9 D C 0.539 176.807 176.300 -0.053 0.000 1.134 9 D CA -0.033 54.052 54.000 0.143 0.000 0.881 9 D CB 0.229 41.160 40.800 0.219 0.000 1.191 9 D HN 0.678 nan 8.370 nan 0.000 0.445 10 Y N -0.063 120.336 120.300 0.164 0.000 2.955 10 Y HA -0.345 4.210 4.550 0.008 0.000 0.222 10 Y C 0.839 176.770 175.900 0.051 0.000 1.048 10 Y CA -0.395 57.727 58.100 0.036 0.000 0.865 10 Y CB -2.144 36.303 38.460 -0.022 0.000 1.080 10 Y HN 0.293 nan 8.280 nan 0.000 0.484 11 F N 1.444 121.256 119.950 -0.231 0.000 2.032 11 F HA -0.361 4.174 4.527 0.013 0.000 0.297 11 F C 2.161 177.861 175.800 -0.167 0.000 1.125 11 F CA 2.207 60.095 58.000 -0.186 0.000 1.202 11 F CB -0.753 38.236 39.000 -0.018 0.000 0.958 11 F HN 0.382 nan 8.300 nan 0.000 0.491 12 Y N 0.144 120.128 120.300 -0.527 0.000 2.128 12 Y HA -0.158 4.397 4.550 0.008 0.000 0.284 12 Y C 2.685 178.157 175.900 -0.713 0.000 1.154 12 Y CA 0.801 58.276 58.100 -1.042 0.000 1.149 12 Y CB -1.881 36.124 38.460 -0.759 0.000 0.976 12 Y HN 0.172 nan 8.280 nan 0.000 0.505 13 A N -0.261 122.471 122.820 -0.147 0.000 1.933 13 A HA -0.244 4.082 4.320 0.009 0.000 0.218 13 A C 2.296 179.863 177.584 -0.028 0.000 1.175 13 A CA 1.714 53.751 52.037 -0.000 0.000 0.628 13 A CB -0.843 18.278 19.000 0.202 0.000 0.814 13 A HN 0.528 nan 8.150 nan 0.000 0.444 14 Q N -0.412 119.238 119.800 -0.251 0.000 2.170 14 Q HA -0.114 4.232 4.340 0.009 0.000 0.203 14 Q C 1.945 177.799 176.000 -0.244 0.000 0.976 14 Q CA 1.608 57.204 55.803 -0.345 0.000 0.858 14 Q CB -0.147 28.149 28.738 -0.736 0.000 0.907 14 Q HN 0.459 nan 8.270 nan 0.000 0.433 15 V N 1.156 120.843 119.914 -0.380 0.000 2.427 15 V HA -0.205 3.921 4.120 0.009 0.000 0.248 15 V C 2.106 178.139 176.094 -0.103 0.000 1.051 15 V CA 1.610 63.736 62.300 -0.290 0.000 1.048 15 V CB -0.366 31.197 31.823 -0.434 0.000 0.666 15 V HN 0.336 nan 8.190 nan 0.000 0.456 16 E N 0.128 120.283 120.200 -0.076 0.000 2.106 16 E HA -0.202 4.154 4.350 0.009 0.000 0.192 16 E C 2.178 178.786 176.600 0.014 0.000 0.984 16 E CA 1.128 57.538 56.400 0.018 0.000 0.806 16 E CB -0.166 29.558 29.700 0.040 0.000 0.750 16 E HN 0.714 nan 8.360 nan 0.000 0.458 17 E N 0.545 120.752 120.200 0.011 0.000 2.051 17 E HA -0.128 4.228 4.350 0.009 0.000 0.192 17 E C 2.287 178.896 176.600 0.014 0.000 0.991 17 E CA 1.158 57.577 56.400 0.032 0.000 0.799 17 E CB -0.086 29.658 29.700 0.074 0.000 0.748 17 E HN 0.026 nan 8.360 nan 0.000 0.449 18 V N 1.265 121.173 119.914 -0.010 0.000 2.332 18 V HA -0.237 3.889 4.120 0.009 0.000 0.248 18 V C 2.130 178.223 176.094 -0.002 0.000 1.055 18 V CA 1.391 63.683 62.300 -0.012 0.000 1.038 18 V CB -0.310 31.492 31.823 -0.034 0.000 0.651 18 V HN 0.189 nan 8.190 nan 0.000 0.450 19 L N 0.172 121.396 121.223 0.002 0.000 2.552 19 L HA 0.127 4.473 4.340 0.009 0.000 0.227 19 L C 0.864 177.743 176.870 0.015 0.000 1.146 19 L CA 1.150 55.997 54.840 0.011 0.000 0.858 19 L CB -0.514 41.556 42.059 0.019 0.000 0.969 19 L HN 0.445 nan 8.230 nan 0.000 0.451 20 N N -1.482 117.229 118.700 0.017 0.000 2.839 20 N HA 0.171 4.916 4.740 0.009 0.000 0.230 20 N C -2.323 173.200 175.510 0.022 0.000 1.388 20 N CA -1.163 51.899 53.050 0.020 0.000 0.747 20 N CB 1.055 39.557 38.487 0.025 0.000 1.411 20 N HN -0.245 nan 8.380 nan 0.000 0.556 21 P HA -0.109 nan 4.420 nan 0.000 0.221 21 P C 1.168 178.482 177.300 0.024 0.000 1.145 21 P CA 1.107 64.221 63.100 0.022 0.000 0.795 21 P CB 0.207 31.918 31.700 0.017 0.000 0.775 22 S N -1.118 114.595 115.700 0.021 0.000 2.507 22 S HA -0.075 4.400 4.470 0.009 0.000 0.235 22 S C 1.675 176.289 174.600 0.023 0.000 0.988 22 S CA 0.772 58.984 58.200 0.021 0.000 0.944 22 S CB -1.447 61.764 63.200 0.019 0.000 0.762 22 S HN 0.145 nan 8.310 nan 0.000 0.526 23 L N 0.116 121.355 121.223 0.027 0.000 2.395 23 L HA 0.149 4.495 4.340 0.009 0.000 0.218 23 L C 0.921 177.810 176.870 0.032 0.000 1.130 23 L CA 0.366 55.222 54.840 0.027 0.000 0.826 23 L CB -0.413 41.664 42.059 0.031 0.000 0.941 23 L HN 0.172 nan 8.230 nan 0.000 0.451 24 K N 0.796 121.218 120.400 0.038 0.000 2.484 24 K HA 0.158 4.483 4.320 0.009 0.000 0.280 24 K C 1.110 177.729 176.600 0.032 0.000 1.013 24 K CA 0.749 57.062 56.287 0.044 0.000 1.029 24 K CB 0.409 32.935 32.500 0.044 0.000 0.902 24 K HN 0.255 nan 8.250 nan 0.000 0.481 25 G N 2.678 111.495 108.800 0.029 0.000 2.258 25 G HA2 -0.277 3.689 3.960 0.009 0.000 0.233 25 G HA3 -0.277 3.689 3.960 0.009 0.000 0.233 25 G C -0.195 174.718 174.900 0.022 0.000 1.006 25 G CA -0.151 44.962 45.100 0.023 0.000 0.620 25 G HN 0.531 nan 8.290 nan 0.000 0.511 26 K N 2.128 122.538 120.400 0.017 0.000 2.098 26 K HA 0.508 4.834 4.320 0.009 0.000 0.261 26 K C -2.560 174.037 176.600 -0.005 0.000 0.987 26 K CA -1.776 54.517 56.287 0.010 0.000 0.916 26 K CB 1.796 34.299 32.500 0.005 0.000 1.039 26 K HN 0.096 nan 8.250 nan 0.000 0.455 27 P HA 0.062 nan 4.420 nan 0.000 0.276 27 P C -0.739 176.503 177.300 -0.097 0.000 1.243 27 P CA -0.205 62.873 63.100 -0.037 0.000 0.768 27 P CB 0.795 32.490 31.700 -0.007 0.000 0.856 28 V N 4.955 124.809 119.914 -0.099 0.000 2.495 28 V HA 0.327 4.452 4.120 0.009 0.000 0.298 28 V C 0.189 176.196 176.094 -0.145 0.000 1.031 28 V CA -0.710 61.523 62.300 -0.111 0.000 0.871 28 V CB 2.320 34.129 31.823 -0.024 0.000 0.988 28 V HN 0.266 nan 8.190 nan 0.000 0.432 29 V N 5.228 125.006 119.914 -0.227 0.000 2.407 29 V HA 0.415 4.541 4.120 0.009 0.000 0.291 29 V C -0.208 175.846 176.094 -0.066 0.000 1.018 29 V CA -0.685 61.500 62.300 -0.191 0.000 0.842 29 V CB 1.834 33.427 31.823 -0.382 0.000 0.996 29 V HN 0.596 nan 8.190 nan 0.000 0.426 30 V N 4.122 124.039 119.914 0.004 0.000 2.406 30 V HA 0.356 4.482 4.120 0.009 0.000 0.272 30 V C 0.180 176.305 176.094 0.051 0.000 1.043 30 V CA -0.155 62.189 62.300 0.074 0.000 0.915 30 V CB 1.038 32.939 31.823 0.129 0.000 0.988 30 V HN 1.010 nan 8.190 nan 0.000 0.466 31 C N 4.306 123.612 119.300 0.010 0.000 2.562 31 C HA 0.717 5.183 4.460 0.009 0.000 0.332 31 C C 0.172 175.043 174.990 -0.199 0.000 1.201 31 C CA -0.802 58.099 59.018 -0.196 0.000 1.803 31 C CB 1.723 29.110 27.740 -0.587 0.000 2.328 31 C HN 0.585 nan 8.230 nan 0.000 0.500 32 V N 2.449 122.212 119.914 -0.251 0.000 2.284 32 V HA 0.300 4.426 4.120 0.009 0.000 0.274 32 V C -0.674 175.308 176.094 -0.188 0.000 1.023 32 V CA -0.089 62.148 62.300 -0.105 0.000 0.808 32 V CB -0.193 31.622 31.823 -0.014 0.000 1.035 32 V HN 0.687 nan 8.190 nan 0.000 0.445 33 F N 2.779 122.732 119.950 0.005 0.000 2.456 33 F HA 0.194 4.728 4.527 0.012 0.000 0.358 33 F C 1.790 177.552 175.800 -0.062 0.000 1.095 33 F CA 0.405 58.380 58.000 -0.042 0.000 1.216 33 F CB 1.524 40.501 39.000 -0.038 0.000 1.125 33 F HN 0.557 nan 8.300 nan 0.000 0.549 34 S N 1.658 117.377 115.700 0.032 0.000 2.446 34 S HA 0.221 4.696 4.470 0.009 0.000 0.225 34 S C 1.802 176.378 174.600 -0.040 0.000 1.016 34 S CA 0.505 58.686 58.200 -0.031 0.000 0.943 34 S CB -0.149 62.989 63.200 -0.103 0.000 0.786 34 S HN 1.235 nan 8.310 nan 0.000 0.508 35 G N 1.876 110.635 108.800 -0.067 0.000 2.241 35 G HA2 -0.338 3.627 3.960 0.009 0.000 0.244 35 G HA3 -0.338 3.627 3.960 0.009 0.000 0.244 35 G C 0.953 175.809 174.900 -0.073 0.000 0.998 35 G CA 0.406 45.473 45.100 -0.055 0.000 0.621 35 G HN 0.549 nan 8.290 nan 0.000 0.519 36 R N 0.179 120.603 120.500 -0.126 0.000 2.249 36 R HA 0.199 4.545 4.340 0.009 0.000 0.230 36 R C 1.073 177.464 176.300 0.153 0.000 1.121 36 R CA 2.000 58.101 56.100 0.002 0.000 0.997 36 R CB -0.247 30.091 30.300 0.063 0.000 0.867 36 R HN 1.068 nan 8.270 nan 0.000 0.465 37 F N -3.395 116.576 119.950 0.035 0.000 3.485 37 F HA 0.283 4.810 4.527 0.001 0.000 0.328 37 F C -1.532 174.291 175.800 0.037 0.000 1.111 37 F CA -1.510 56.507 58.000 0.028 0.000 0.847 37 F CB 0.436 39.448 39.000 0.020 0.000 1.558 37 F HN -0.333 nan 8.300 nan 0.000 0.491 38 E N 1.423 121.908 120.200 0.476 0.000 2.265 38 E HA 0.252 4.607 4.350 0.009 0.000 0.272 38 E C -0.400 176.377 176.600 0.294 0.000 1.067 38 E CA 1.039 57.605 56.400 0.277 0.000 0.900 38 E CB -0.345 29.483 29.700 0.213 0.000 1.017 38 E HN 0.625 nan 8.360 nan 0.000 0.431 39 D N 1.974 122.456 120.400 0.137 0.000 3.077 39 D HA -0.180 4.465 4.640 0.009 0.000 0.212 39 D C -0.733 175.565 176.300 -0.003 0.000 1.125 39 D CA 1.262 55.373 54.000 0.185 0.000 0.970 39 D CB -1.806 39.090 40.800 0.160 0.000 1.110 39 D HN 0.497 nan 8.370 nan 0.000 0.419 40 S N -0.117 115.302 115.700 -0.468 0.000 2.560 40 S HA 0.524 4.999 4.470 0.009 0.000 0.284 40 S C 0.965 175.384 174.600 -0.301 0.000 1.327 40 S CA 0.363 58.053 58.200 -0.851 0.000 1.055 40 S CB 2.144 64.299 63.200 -1.742 0.000 0.868 40 S HN 0.984 nan 8.310 nan 0.000 0.506 41 G N 0.454 109.134 108.800 -0.200 0.000 2.371 41 G HA2 0.502 4.468 3.960 0.009 0.000 0.663 41 G HA3 0.502 4.468 3.960 0.009 0.000 0.663 41 G C -0.738 174.097 174.900 -0.108 0.000 1.311 41 G CA -0.489 44.530 45.100 -0.135 0.000 0.985 41 G HN 1.463 nan 8.290 nan 0.000 0.566 42 A N -1.158 121.603 122.820 -0.098 0.000 2.322 42 A HA 0.894 5.219 4.320 0.009 0.000 0.327 42 A C 0.031 177.560 177.584 -0.092 0.000 1.134 42 A CA -0.332 51.665 52.037 -0.068 0.000 0.831 42 A CB 1.769 20.751 19.000 -0.030 0.000 1.288 42 A HN 1.833 nan 8.150 nan 0.000 0.472 43 V N 1.508 121.392 119.914 -0.050 0.000 2.461 43 V HA 0.382 4.508 4.120 0.009 0.000 0.275 43 V C 1.340 177.430 176.094 -0.006 0.000 1.047 43 V CA 0.602 62.882 62.300 -0.034 0.000 0.955 43 V CB 0.752 32.573 31.823 -0.004 0.000 0.988 43 V HN 1.137 nan 8.190 nan 0.000 0.471 44 A N 4.381 127.217 122.820 0.027 0.000 1.855 44 A HA 0.182 4.508 4.320 0.009 0.000 0.213 44 A C 1.136 178.732 177.584 0.019 0.000 1.195 44 A CA 1.601 53.686 52.037 0.079 0.000 0.610 44 A CB 0.093 19.233 19.000 0.234 0.000 0.837 44 A HN 0.798 nan 8.150 nan 0.000 0.444 45 T N -3.345 111.219 114.554 0.016 0.000 2.786 45 T HA 0.570 4.926 4.350 0.009 0.000 0.316 45 T C -1.612 173.065 174.700 -0.037 0.000 1.503 45 T CA 0.119 62.192 62.100 -0.046 0.000 1.019 45 T CB 1.231 70.029 68.868 -0.117 0.000 1.415 45 T HN 1.260 nan 8.240 nan 0.000 0.496 46 A N 2.504 125.279 122.820 -0.076 0.000 2.498 46 A HA 0.806 5.131 4.320 0.009 0.000 0.298 46 A C -0.293 177.199 177.584 -0.154 0.000 1.075 46 A CA -0.896 51.084 52.037 -0.096 0.000 0.714 46 A CB 1.363 20.295 19.000 -0.113 0.000 1.299 46 A HN 1.063 nan 8.150 nan 0.000 0.407 47 N N -0.229 118.372 118.700 -0.165 0.000 2.347 47 N HA 0.164 4.910 4.740 0.009 0.000 0.253 47 N C 0.248 175.457 175.510 -0.501 0.000 1.274 47 N CA -0.001 52.781 53.050 -0.447 0.000 0.941 47 N CB -0.172 38.091 38.487 -0.373 0.000 1.200 47 N HN 0.560 nan 8.380 nan 0.000 0.514 48 Y N -1.096 118.868 120.300 -0.561 0.000 2.333 48 Y HA -0.096 4.460 4.550 0.010 0.000 0.290 48 Y C 2.055 177.835 175.900 -0.200 0.000 1.144 48 Y CA 1.261 59.172 58.100 -0.315 0.000 1.228 48 Y CB -0.223 38.057 38.460 -0.300 0.000 0.985 48 Y HN 0.616 nan 8.280 nan 0.000 0.542 49 E N -0.104 120.061 120.200 -0.058 0.000 2.077 49 E HA -0.194 4.161 4.350 0.009 0.000 0.193 49 E C 2.359 179.003 176.600 0.074 0.000 0.989 49 E CA 1.348 57.756 56.400 0.014 0.000 0.800 49 E CB -0.317 29.401 29.700 0.030 0.000 0.746 49 E HN 0.420 nan 8.360 nan 0.000 0.452 50 A N 0.463 123.288 122.820 0.008 0.000 1.968 50 A HA -0.099 4.227 4.320 0.009 0.000 0.217 50 A C 1.923 179.524 177.584 0.029 0.000 1.169 50 A CA 1.011 53.082 52.037 0.057 0.000 0.638 50 A CB -0.214 18.757 19.000 -0.047 0.000 0.812 50 A HN 0.064 nan 8.150 nan 0.000 0.446 51 R N -0.007 120.430 120.500 -0.104 0.000 2.189 51 R HA -0.031 4.314 4.340 0.009 0.000 0.218 51 R C 1.715 177.937 176.300 -0.131 0.000 1.074 51 R CA 1.107 57.126 56.100 -0.135 0.000 0.991 51 R CB -0.193 29.947 30.300 -0.267 0.000 0.883 51 R HN 0.477 nan 8.270 nan 0.000 0.457 52 K N -0.071 120.200 120.400 -0.215 0.000 2.280 52 K HA -0.103 4.222 4.320 0.009 0.000 0.202 52 K C 0.676 176.938 176.600 -0.564 0.000 1.047 52 K CA 1.094 57.120 56.287 -0.435 0.000 0.942 52 K CB 0.065 32.144 32.500 -0.702 0.000 0.739 52 K HN 0.148 nan 8.250 nan 0.000 0.457 53 F N -0.705 119.234 119.950 -0.018 0.000 2.639 53 F HA 0.248 4.783 4.527 0.014 0.000 0.302 53 F C 1.373 177.168 175.800 -0.008 0.000 1.097 53 F CA 0.104 58.099 58.000 -0.009 0.000 1.294 53 F CB 0.988 39.986 39.000 -0.004 0.000 1.027 53 F HN 0.127 nan 8.300 nan 0.000 0.550 54 G N -0.266 108.581 108.800 0.078 0.000 2.232 54 G HA2 -0.258 3.707 3.960 0.009 0.000 0.226 54 G HA3 -0.258 3.707 3.960 0.009 0.000 0.226 54 G C 0.103 175.028 174.900 0.041 0.000 0.996 54 G CA -0.100 45.031 45.100 0.051 0.000 0.626 54 G HN 0.065 nan 8.290 nan 0.000 0.509 55 V N 3.210 123.162 119.914 0.063 0.000 2.425 55 V HA 0.481 4.607 4.120 0.009 0.000 0.276 55 V C 0.670 176.754 176.094 -0.017 0.000 1.017 55 V CA 1.292 63.615 62.300 0.039 0.000 1.062 55 V CB 0.298 32.154 31.823 0.056 0.000 0.997 55 V HN 0.815 nan 8.190 nan 0.000 0.476 56 K N 3.861 124.248 120.400 -0.022 0.000 2.499 56 K HA 0.851 5.177 4.320 0.009 0.000 0.277 56 K C -0.490 176.087 176.600 -0.037 0.000 1.025 56 K CA -0.904 55.351 56.287 -0.054 0.000 0.900 56 K CB 1.714 34.176 32.500 -0.063 0.000 1.494 56 K HN 0.474 nan 8.250 nan 0.000 0.442 57 A N 0.273 123.063 122.820 -0.051 0.000 2.573 57 A HA 0.360 4.686 4.320 0.009 0.000 0.250 57 A C 1.250 178.821 177.584 -0.021 0.000 1.049 57 A CA 1.431 53.446 52.037 -0.037 0.000 0.767 57 A CB -1.579 17.391 19.000 -0.049 0.000 0.965 57 A HN 1.449 nan 8.150 nan 0.000 0.514 58 G N 1.798 110.590 108.800 -0.012 0.000 2.345 58 G HA2 -0.234 3.731 3.960 0.009 0.000 0.218 58 G HA3 -0.234 3.731 3.960 0.009 0.000 0.218 58 G C 0.523 175.422 174.900 -0.002 0.000 1.058 58 G CA 0.100 45.196 45.100 -0.007 0.000 0.632 58 G HN 2.059 nan 8.290 nan 0.000 0.508 59 I N 1.310 121.881 120.570 0.002 0.000 2.710 59 I HA 0.521 4.697 4.170 0.009 0.000 0.286 59 I C -1.906 174.220 176.117 0.014 0.000 1.181 59 I CA -1.704 59.603 61.300 0.013 0.000 1.430 59 I CB 0.341 38.354 38.000 0.022 0.000 1.367 59 I HN -0.009 nan 8.210 nan 0.000 0.577 60 P HA 0.052 nan 4.420 nan 0.000 0.265 60 P C 0.777 178.090 177.300 0.020 0.000 1.187 60 P CA 0.214 63.326 63.100 0.020 0.000 0.766 60 P CB 0.614 32.340 31.700 0.045 0.000 0.820 61 I N 2.297 122.861 120.570 -0.010 0.000 2.163 61 I HA -0.258 3.917 4.170 0.009 0.000 0.243 61 I C 2.209 178.324 176.117 -0.004 0.000 1.085 61 I CA 1.464 62.751 61.300 -0.021 0.000 1.347 61 I CB -0.474 37.461 38.000 -0.109 0.000 1.044 61 I HN 0.152 nan 8.210 nan 0.000 0.408 62 V N 0.676 120.611 119.914 0.035 0.000 2.317 62 V HA -0.296 3.830 4.120 0.009 0.000 0.251 62 V C 2.498 178.610 176.094 0.029 0.000 1.065 62 V CA 1.910 64.240 62.300 0.050 0.000 1.049 62 V CB -0.696 31.198 31.823 0.119 0.000 0.651 62 V HN 0.436 nan 8.190 nan 0.000 0.450 63 E N 0.175 120.400 120.200 0.041 0.000 2.107 63 E HA -0.092 4.264 4.350 0.009 0.000 0.191 63 E C 2.370 179.005 176.600 0.057 0.000 0.982 63 E CA 1.380 57.805 56.400 0.042 0.000 0.809 63 E CB -0.582 29.143 29.700 0.042 0.000 0.756 63 E HN 0.586 nan 8.360 nan 0.000 0.459 64 A N 1.570 124.439 122.820 0.081 0.000 1.972 64 A HA -0.177 4.148 4.320 0.009 0.000 0.219 64 A C 2.023 179.720 177.584 0.189 0.000 1.169 64 A CA 1.387 53.517 52.037 0.155 0.000 0.635 64 A CB -0.299 18.845 19.000 0.240 0.000 0.810 64 A HN 0.094 nan 8.150 nan 0.000 0.446 65 K N -0.456 119.969 120.400 0.041 0.000 2.366 65 K HA -0.014 4.311 4.320 0.009 0.000 0.198 65 K C 1.753 178.357 176.600 0.007 0.000 1.044 65 K CA 0.917 57.168 56.287 -0.059 0.000 0.973 65 K CB -0.013 32.319 32.500 -0.281 0.000 0.767 65 K HN 0.427 nan 8.250 nan 0.000 0.475 66 K N 0.490 120.901 120.400 0.020 0.000 2.116 66 K HA 0.027 4.352 4.320 0.009 0.000 0.203 66 K C 1.940 178.552 176.600 0.021 0.000 1.052 66 K CA 0.815 57.111 56.287 0.015 0.000 0.952 66 K CB 0.135 32.645 32.500 0.017 0.000 0.729 66 K HN 0.078 nan 8.250 nan 0.000 0.446 67 I N 0.531 121.125 120.570 0.041 0.000 2.235 67 I HA -0.143 4.032 4.170 0.009 0.000 0.241 67 I C 0.832 176.941 176.117 -0.013 0.000 1.085 67 I CA 0.966 62.282 61.300 0.027 0.000 1.378 67 I CB 0.231 38.271 38.000 0.067 0.000 1.076 67 I HN -0.008 nan 8.210 nan 0.000 0.415 68 L N 2.344 123.597 121.223 0.050 0.000 2.581 68 L HA 0.259 4.604 4.340 0.009 0.000 0.241 68 L C -1.629 175.336 176.870 0.158 0.000 1.265 68 L CA -1.119 53.742 54.840 0.036 0.000 0.954 68 L CB 0.854 42.930 42.059 0.028 0.000 1.269 68 L HN -0.065 nan 8.230 nan 0.000 0.475 69 P HA -0.119 nan 4.420 nan 0.000 0.225 69 P C 0.342 177.724 177.300 0.136 0.000 1.148 69 P CA 1.181 64.334 63.100 0.088 0.000 0.779 69 P CB 0.314 32.029 31.700 0.024 0.000 0.780 70 N N -0.638 118.128 118.700 0.110 0.000 2.203 70 N HA 0.176 4.921 4.740 0.009 0.000 0.207 70 N C 0.786 176.356 175.510 0.101 0.000 1.130 70 N CA -0.093 53.015 53.050 0.096 0.000 0.861 70 N CB 0.297 38.804 38.487 0.033 0.000 1.005 70 N HN 0.109 nan 8.380 nan 0.000 0.507 71 A N 0.512 123.409 122.820 0.128 0.000 2.327 71 A HA 0.365 4.691 4.320 0.009 0.000 0.255 71 A C 0.369 177.896 177.584 -0.095 0.000 1.099 71 A CA -0.207 51.794 52.037 -0.061 0.000 0.801 71 A CB 0.475 19.326 19.000 -0.249 0.000 1.062 71 A HN -0.007 nan 8.150 nan 0.000 0.496 72 V N 1.121 120.923 119.914 -0.187 0.000 2.406 72 V HA 0.225 4.350 4.120 0.009 0.000 0.272 72 V C -1.019 174.917 176.094 -0.264 0.000 1.043 72 V CA 0.122 62.367 62.300 -0.092 0.000 0.915 72 V CB -0.256 31.548 31.823 -0.032 0.000 0.988 72 V HN 0.625 nan 8.190 nan 0.000 0.466 73 Y N 5.677 126.031 120.300 0.089 0.000 2.342 73 Y HA 0.660 5.216 4.550 0.009 0.000 0.338 73 Y C 0.073 176.075 175.900 0.170 0.000 0.965 73 Y CA -0.473 57.702 58.100 0.125 0.000 1.159 73 Y CB 1.255 39.815 38.460 0.167 0.000 1.157 73 Y HN 0.442 nan 8.280 nan 0.000 0.486 74 L N 6.270 127.636 121.223 0.238 0.000 2.354 74 L HA 0.599 4.945 4.340 0.009 0.000 0.269 74 L C -2.485 174.563 176.870 0.297 0.000 1.005 74 L CA -2.380 52.603 54.840 0.237 0.000 0.819 74 L CB 2.597 44.746 42.059 0.150 0.000 1.311 74 L HN 0.371 nan 8.230 nan 0.000 0.423 75 P HA 0.100 nan 4.420 nan 0.000 0.279 75 P C -0.610 176.814 177.300 0.207 0.000 1.239 75 P CA -0.515 62.793 63.100 0.348 0.000 0.789 75 P CB 1.115 32.998 31.700 0.306 0.000 0.933 76 M N 3.683 123.389 119.600 0.177 0.000 2.290 76 M HA -0.038 4.447 4.480 0.009 0.000 0.356 76 M C 0.718 176.998 176.300 -0.034 0.000 1.448 76 M CA 1.087 56.477 55.300 0.151 0.000 0.993 76 M CB -0.206 32.467 32.600 0.121 0.000 1.934 76 M HN 0.281 nan 8.290 nan 0.000 0.461 77 R N 3.417 123.724 120.500 -0.321 0.000 2.724 77 R HA 0.100 4.446 4.340 0.009 0.000 0.284 77 R C 0.647 176.193 176.300 -1.257 0.000 1.481 77 R CA -0.422 55.302 56.100 -0.626 0.000 1.652 77 R CB 0.660 30.663 30.300 -0.496 0.000 1.175 77 R HN 0.532 nan 8.270 nan 0.000 0.613 78 K N 1.829 121.818 120.400 -0.685 0.000 2.044 78 K HA -0.224 4.102 4.320 0.009 0.000 0.210 78 K C 0.999 177.374 176.600 -0.375 0.000 1.049 78 K CA 2.040 58.031 56.287 -0.494 0.000 0.927 78 K CB 0.283 32.678 32.500 -0.174 0.000 0.713 78 K HN 0.300 nan 8.250 nan 0.000 0.443 79 E N -0.188 119.856 120.200 -0.261 0.000 2.086 79 E HA -0.185 4.170 4.350 0.009 0.000 0.200 79 E C 2.011 178.516 176.600 -0.157 0.000 1.012 79 E CA 1.678 57.992 56.400 -0.142 0.000 0.812 79 E CB -0.608 29.045 29.700 -0.079 0.000 0.743 79 E HN 0.139 nan 8.360 nan 0.000 0.453 80 V N 0.464 120.204 119.914 -0.289 0.000 2.295 80 V HA -0.263 3.862 4.120 0.009 0.000 0.246 80 V C 1.955 178.009 176.094 -0.067 0.000 1.049 80 V CA 1.845 64.025 62.300 -0.199 0.000 1.024 80 V CB -0.760 30.912 31.823 -0.252 0.000 0.648 80 V HN 0.234 nan 8.190 nan 0.000 0.447 81 Y N 0.480 120.733 120.300 -0.078 0.000 2.242 81 Y HA -0.177 4.376 4.550 0.006 0.000 0.291 81 Y C 2.591 178.617 175.900 0.210 0.000 1.137 81 Y CA 1.141 59.223 58.100 -0.030 0.000 1.181 81 Y CB -1.177 37.183 38.460 -0.167 0.000 0.989 81 Y HN 0.290 nan 8.280 nan 0.000 0.527 82 Q N 0.668 120.604 119.800 0.227 0.000 2.079 82 Q HA -0.170 4.175 4.340 0.009 0.000 0.200 82 Q C 2.017 178.120 176.000 0.171 0.000 0.974 82 Q CA 1.800 57.729 55.803 0.209 0.000 0.840 82 Q CB -0.261 28.538 28.738 0.100 0.000 0.898 82 Q HN 0.558 nan 8.270 nan 0.000 0.430 83 Q N -0.894 118.973 119.800 0.111 0.000 2.046 83 Q HA -0.104 4.241 4.340 0.009 0.000 0.200 83 Q C 2.113 178.185 176.000 0.120 0.000 0.975 83 Q CA 1.699 57.553 55.803 0.086 0.000 0.836 83 Q CB 0.007 28.770 28.738 0.043 0.000 0.896 83 Q HN 0.290 nan 8.270 nan 0.000 0.428 84 V N 0.485 120.498 119.914 0.164 0.000 2.343 84 V HA -0.273 3.853 4.120 0.009 0.000 0.247 84 V C 2.372 178.606 176.094 0.234 0.000 1.051 84 V CA 1.919 64.328 62.300 0.181 0.000 1.036 84 V CB -0.706 31.239 31.823 0.203 0.000 0.654 84 V HN 0.360 nan 8.190 nan 0.000 0.451 85 S N -0.267 115.657 115.700 0.373 0.000 2.353 85 S HA -0.233 4.242 4.470 0.009 0.000 0.222 85 S C 2.262 176.973 174.600 0.185 0.000 1.035 85 S CA 2.169 60.558 58.200 0.315 0.000 1.025 85 S CB -0.380 63.033 63.200 0.356 0.000 0.902 85 S HN 0.589 nan 8.310 nan 0.000 0.440 86 S N 1.208 116.997 115.700 0.148 0.000 2.383 86 S HA -0.055 4.421 4.470 0.009 0.000 0.229 86 S C 2.000 176.644 174.600 0.073 0.000 1.030 86 S CA 1.083 59.342 58.200 0.097 0.000 1.002 86 S CB -0.327 62.918 63.200 0.074 0.000 0.829 86 S HN 0.514 nan 8.310 nan 0.000 0.467 87 R N 0.440 120.979 120.500 0.065 0.000 2.075 87 R HA 0.049 4.395 4.340 0.009 0.000 0.232 87 R C 2.226 178.541 176.300 0.025 0.000 1.126 87 R CA 1.237 57.359 56.100 0.038 0.000 0.963 87 R CB -0.515 29.802 30.300 0.028 0.000 0.858 87 R HN 0.412 nan 8.270 nan 0.000 0.435 88 I N 0.645 121.217 120.570 0.004 0.000 2.226 88 I HA -0.289 3.887 4.170 0.009 0.000 0.245 88 I C 2.385 178.535 176.117 0.055 0.000 1.100 88 I CA 1.040 62.311 61.300 -0.048 0.000 1.374 88 I CB -0.203 37.618 38.000 -0.299 0.000 1.057 88 I HN 0.134 nan 8.210 nan 0.000 0.413 89 M N 0.300 119.967 119.600 0.112 0.000 2.086 89 M HA -0.191 4.294 4.480 0.009 0.000 0.261 89 M C 2.035 178.386 176.300 0.084 0.000 1.067 89 M CA 1.693 57.062 55.300 0.116 0.000 1.116 89 M CB -1.632 31.028 32.600 0.100 0.000 1.348 89 M HN 0.274 nan 8.290 nan 0.000 0.407 90 N N 0.746 119.484 118.700 0.063 0.000 2.205 90 N HA -0.111 4.635 4.740 0.009 0.000 0.186 90 N C 1.875 177.412 175.510 0.045 0.000 1.015 90 N CA 1.123 54.200 53.050 0.046 0.000 0.862 90 N CB -0.391 38.115 38.487 0.031 0.000 0.986 90 N HN 0.415 nan 8.380 nan 0.000 0.429 91 L N 0.501 121.758 121.223 0.057 0.000 2.141 91 L HA -0.067 4.279 4.340 0.009 0.000 0.209 91 L C 2.202 179.163 176.870 0.153 0.000 1.094 91 L CA 0.618 55.502 54.840 0.074 0.000 0.763 91 L CB -0.321 41.787 42.059 0.081 0.000 0.908 91 L HN 0.124 nan 8.230 nan 0.000 0.437 92 L N -0.576 120.748 121.223 0.168 0.000 2.156 92 L HA -0.128 4.217 4.340 0.009 0.000 0.208 92 L C 2.596 179.584 176.870 0.197 0.000 1.095 92 L CA 0.925 55.909 54.840 0.241 0.000 0.770 92 L CB -0.411 41.737 42.059 0.148 0.000 0.914 92 L HN 0.210 nan 8.230 nan 0.000 0.439 93 R N 0.075 120.638 120.500 0.105 0.000 2.303 93 R HA -0.126 4.220 4.340 0.009 0.000 0.225 93 R C 1.652 177.968 176.300 0.026 0.000 1.114 93 R CA 0.643 56.784 56.100 0.068 0.000 1.007 93 R CB -0.144 30.181 30.300 0.043 0.000 0.861 93 R HN 0.385 nan 8.270 nan 0.000 0.471 94 E N -0.352 119.829 120.200 -0.031 0.000 2.435 94 E HA -0.109 4.247 4.350 0.009 0.000 0.195 94 E C 0.692 177.110 176.600 -0.304 0.000 1.029 94 E CA 0.919 57.197 56.400 -0.203 0.000 0.865 94 E CB 0.070 29.561 29.700 -0.349 0.000 0.833 94 E HN 0.503 nan 8.360 nan 0.000 0.510 95 Y N -0.090 120.223 120.300 0.021 0.000 2.458 95 Y HA 0.294 4.849 4.550 0.009 0.000 0.256 95 Y C 0.662 176.582 175.900 0.033 0.000 1.159 95 Y CA -0.162 57.953 58.100 0.025 0.000 1.261 95 Y CB 1.020 39.494 38.460 0.023 0.000 1.119 95 Y HN -0.207 nan 8.280 nan 0.000 0.524 96 S N -0.595 115.189 115.700 0.140 0.000 2.675 96 S HA 0.106 4.582 4.470 0.009 0.000 0.297 96 S C 0.081 174.727 174.600 0.077 0.000 1.035 96 S CA -0.539 57.724 58.200 0.105 0.000 0.852 96 S CB 0.323 63.598 63.200 0.125 0.000 1.051 96 S HN 0.422 nan 8.310 nan 0.000 0.451 97 E N 2.236 122.471 120.200 0.059 0.000 2.230 97 E HA 0.141 4.497 4.350 0.009 0.000 0.192 97 E C 0.003 176.636 176.600 0.056 0.000 0.987 97 E CA 0.321 56.749 56.400 0.048 0.000 0.841 97 E CB -0.098 29.623 29.700 0.035 0.000 0.783 97 E HN 0.419 nan 8.360 nan 0.000 0.481 98 K N 1.586 122.025 120.400 0.065 0.000 2.206 98 K HA 0.359 4.685 4.320 0.009 0.000 0.268 98 K C -0.890 175.765 176.600 0.091 0.000 1.111 98 K CA -0.094 56.234 56.287 0.069 0.000 0.955 98 K CB 0.758 33.297 32.500 0.064 0.000 1.406 98 K HN 0.168 nan 8.250 nan 0.000 0.427 99 I N 1.138 121.763 120.570 0.091 0.000 2.545 99 I HA 0.220 4.396 4.170 0.009 0.000 0.292 99 I C -1.207 174.980 176.117 0.116 0.000 1.040 99 I CA -0.686 60.682 61.300 0.113 0.000 1.068 99 I CB 1.827 39.886 38.000 0.098 0.000 1.251 99 I HN 0.511 nan 8.210 nan 0.000 0.424 100 E N 7.970 128.270 120.200 0.167 0.000 2.182 100 E HA 0.395 4.750 4.350 0.009 0.000 0.258 100 E C -1.345 175.372 176.600 0.196 0.000 0.879 100 E CA -0.652 55.852 56.400 0.174 0.000 0.754 100 E CB 1.282 31.096 29.700 0.190 0.000 1.162 100 E HN 0.574 nan 8.360 nan 0.000 0.419 101 I N 4.772 125.414 120.570 0.119 0.000 2.294 101 I HA 0.144 4.320 4.170 0.009 0.000 0.295 101 I C 1.059 177.232 176.117 0.093 0.000 1.098 101 I CA -0.046 61.297 61.300 0.071 0.000 1.277 101 I CB 1.170 39.195 38.000 0.042 0.000 1.434 101 I HN 0.669 nan 8.210 nan 0.000 0.498 102 A N 4.839 127.735 122.820 0.126 0.000 2.123 102 A HA 0.144 4.470 4.320 0.009 0.000 0.214 102 A C 0.920 178.542 177.584 0.064 0.000 1.152 102 A CA 1.017 53.147 52.037 0.155 0.000 0.728 102 A CB -0.096 19.097 19.000 0.321 0.000 0.814 102 A HN 0.753 nan 8.150 nan 0.000 0.464 103 S N -2.981 112.716 115.700 -0.006 0.000 2.660 103 S HA 0.258 4.734 4.470 0.009 0.000 0.264 103 S C 0.477 175.032 174.600 -0.074 0.000 1.131 103 S CA 0.063 58.252 58.200 -0.017 0.000 0.846 103 S CB -0.374 62.815 63.200 -0.019 0.000 1.151 103 S HN 0.364 nan 8.310 nan 0.000 0.486 104 I N 1.257 121.821 120.570 -0.010 0.000 2.423 104 I HA -0.134 4.042 4.170 0.009 0.000 0.254 104 I C 1.017 176.998 176.117 -0.226 0.000 1.151 104 I CA 2.424 63.739 61.300 0.026 0.000 1.421 104 I CB -0.132 38.022 38.000 0.256 0.000 1.079 104 I HN 0.798 nan 8.210 nan 0.000 0.431 105 D N -0.728 119.394 120.400 -0.463 0.000 2.563 105 D HA 0.125 4.770 4.640 0.009 0.000 0.237 105 D C -0.184 175.291 176.300 -1.375 0.000 1.282 105 D CA -0.168 53.155 54.000 -1.130 0.000 0.816 105 D CB 0.064 40.452 40.800 -0.686 0.000 1.066 105 D HN 0.356 nan 8.370 nan 0.000 0.501 106 E N 0.028 119.707 120.200 -0.868 0.000 2.314 106 E HA 0.731 5.087 4.350 0.009 0.000 0.272 106 E C -1.345 174.936 176.600 -0.533 0.000 0.884 106 E CA -1.226 54.712 56.400 -0.770 0.000 0.753 106 E CB 2.578 32.094 29.700 -0.306 0.000 1.213 106 E HN 0.192 nan 8.360 nan 0.000 0.432 107 A N 2.199 124.651 122.820 -0.613 0.000 2.547 107 A HA 0.592 4.917 4.320 0.009 0.000 0.297 107 A C -2.016 175.453 177.584 -0.192 0.000 1.056 107 A CA -0.652 51.234 52.037 -0.251 0.000 0.688 107 A CB 0.813 19.720 19.000 -0.155 0.000 1.282 107 A HN 0.550 nan 8.150 nan 0.000 0.400 108 Y N 1.308 121.691 120.300 0.139 0.000 2.331 108 Y HA 0.597 5.153 4.550 0.010 0.000 0.338 108 Y C -0.001 175.970 175.900 0.118 0.000 0.992 108 Y CA -0.471 57.747 58.100 0.197 0.000 1.121 108 Y CB 1.769 40.348 38.460 0.198 0.000 1.184 108 Y HN 0.522 nan 8.280 nan 0.000 0.469 109 L N 3.985 125.365 121.223 0.262 0.000 2.305 109 L HA 0.303 4.648 4.340 0.009 0.000 0.284 109 L C -0.522 176.457 176.870 0.181 0.000 1.013 109 L CA -0.736 54.213 54.840 0.182 0.000 0.819 109 L CB 1.296 43.435 42.059 0.133 0.000 1.227 109 L HN 0.613 nan 8.230 nan 0.000 0.417 110 D N 5.241 125.731 120.400 0.150 0.000 2.393 110 D HA 0.157 4.803 4.640 0.009 0.000 0.232 110 D C 0.623 176.990 176.300 0.113 0.000 1.192 110 D CA -0.267 53.809 54.000 0.126 0.000 0.882 110 D CB 0.972 41.829 40.800 0.095 0.000 1.038 110 D HN 0.537 nan 8.370 nan 0.000 0.499 111 I N 0.726 121.367 120.570 0.119 0.000 3.889 111 I HA 0.136 4.312 4.170 0.009 0.000 0.332 111 I C 1.137 177.305 176.117 0.086 0.000 1.493 111 I CA -0.609 60.755 61.300 0.107 0.000 1.158 111 I CB 0.215 38.286 38.000 0.118 0.000 1.117 111 I HN -0.016 nan 8.210 nan 0.000 0.411 112 S N 2.118 117.863 115.700 0.074 0.000 2.377 112 S HA -0.208 4.267 4.470 0.009 0.000 0.224 112 S C 1.089 175.713 174.600 0.040 0.000 1.042 112 S CA 2.145 60.375 58.200 0.049 0.000 1.086 112 S CB -0.410 62.814 63.200 0.040 0.000 0.995 112 S HN 0.606 nan 8.310 nan 0.000 0.428 113 D N 0.884 121.309 120.400 0.041 0.000 2.355 113 D HA 0.058 4.704 4.640 0.009 0.000 0.253 113 D C 1.009 177.334 176.300 0.043 0.000 1.187 113 D CA 0.422 54.443 54.000 0.035 0.000 0.900 113 D CB 0.111 40.930 40.800 0.032 0.000 0.915 113 D HN 0.357 nan 8.370 nan 0.000 0.516 114 K N -0.452 119.981 120.400 0.054 0.000 2.544 114 K HA 0.136 4.462 4.320 0.009 0.000 0.213 114 K C 0.691 177.329 176.600 0.063 0.000 1.392 114 K CA 0.229 56.554 56.287 0.064 0.000 0.980 114 K CB 1.733 34.287 32.500 0.089 0.000 1.177 114 K HN 0.123 nan 8.250 nan 0.000 0.570 115 V N -1.449 118.499 119.914 0.057 0.000 3.078 115 V HA 0.509 4.635 4.120 0.009 0.000 0.311 115 V C 0.375 176.482 176.094 0.022 0.000 1.138 115 V CA -0.985 61.345 62.300 0.051 0.000 1.007 115 V CB 2.574 34.443 31.823 0.075 0.000 1.045 115 V HN -0.016 nan 8.190 nan 0.000 0.432 116 R N 0.761 121.265 120.500 0.007 0.000 2.195 116 R HA 0.321 4.666 4.340 0.009 0.000 0.197 116 R C -0.370 175.889 176.300 -0.068 0.000 0.990 116 R CA 0.866 56.952 56.100 -0.023 0.000 1.048 116 R CB 0.223 30.515 30.300 -0.012 0.000 0.997 116 R HN 0.987 nan 8.270 nan 0.000 0.502 117 D N -2.714 117.652 120.400 -0.057 0.000 2.610 117 D HA 0.047 4.693 4.640 0.009 0.000 0.271 117 D C 0.111 176.389 176.300 -0.035 0.000 1.174 117 D CA -0.820 53.107 54.000 -0.121 0.000 0.949 117 D CB 0.054 40.816 40.800 -0.062 0.000 1.430 117 D HN -0.277 nan 8.370 nan 0.000 0.467 118 Y N 0.044 120.371 120.300 0.044 0.000 2.224 118 Y HA -0.045 4.511 4.550 0.010 0.000 0.289 118 Y C 2.586 178.538 175.900 0.087 0.000 1.146 118 Y CA 1.341 59.480 58.100 0.065 0.000 1.182 118 Y CB -0.452 38.037 38.460 0.048 0.000 0.983 118 Y HN 0.477 nan 8.280 nan 0.000 0.524 119 R N 0.702 121.320 120.500 0.197 0.000 2.096 119 R HA -0.224 4.122 4.340 0.009 0.000 0.240 119 R C 1.924 178.330 176.300 0.176 0.000 1.139 119 R CA 2.144 58.327 56.100 0.139 0.000 0.952 119 R CB -0.260 30.081 30.300 0.069 0.000 0.854 119 R HN 0.403 nan 8.270 nan 0.000 0.436 120 E N -0.603 119.677 120.200 0.134 0.000 2.204 120 E HA -0.131 4.225 4.350 0.009 0.000 0.194 120 E C 1.812 178.496 176.600 0.140 0.000 0.989 120 E CA 0.867 57.337 56.400 0.117 0.000 0.824 120 E CB 0.039 29.785 29.700 0.078 0.000 0.756 120 E HN 0.492 nan 8.360 nan 0.000 0.477 121 A N 0.538 123.471 122.820 0.188 0.000 1.872 121 A HA -0.190 4.136 4.320 0.009 0.000 0.214 121 A C 1.969 179.657 177.584 0.172 0.000 1.187 121 A CA 1.088 53.242 52.037 0.196 0.000 0.614 121 A CB -0.784 18.404 19.000 0.313 0.000 0.826 121 A HN 0.382 nan 8.150 nan 0.000 0.442 122 Y N 1.593 121.945 120.300 0.086 0.000 2.114 122 Y HA -0.268 4.288 4.550 0.010 0.000 0.282 122 Y C 2.258 178.170 175.900 0.020 0.000 1.165 122 Y CA 2.305 60.429 58.100 0.040 0.000 1.148 122 Y CB -0.197 38.288 38.460 0.042 0.000 0.972 122 Y HN 0.331 nan 8.280 nan 0.000 0.504 123 N N 0.193 119.007 118.700 0.190 0.000 2.223 123 N HA -0.159 4.586 4.740 0.009 0.000 0.185 123 N C 1.791 177.299 175.510 -0.004 0.000 1.016 123 N CA 1.296 54.397 53.050 0.086 0.000 0.863 123 N CB -0.454 38.107 38.487 0.123 0.000 0.983 123 N HN 0.393 nan 8.380 nan 0.000 0.429 124 L N 1.120 122.346 121.223 0.006 0.000 2.156 124 L HA 0.088 4.433 4.340 0.009 0.000 0.208 124 L C 2.055 178.822 176.870 -0.172 0.000 1.095 124 L CA 1.300 56.117 54.840 -0.038 0.000 0.770 124 L CB -1.010 41.057 42.059 0.014 0.000 0.914 124 L HN 0.058 nan 8.230 nan 0.000 0.439 125 G N -0.050 108.647 108.800 -0.171 0.000 2.480 125 G HA2 -0.275 3.690 3.960 0.009 0.000 0.216 125 G HA3 -0.275 3.690 3.960 0.009 0.000 0.216 125 G C 1.584 176.322 174.900 -0.269 0.000 1.200 125 G CA 1.180 46.134 45.100 -0.244 0.000 0.782 125 G HN 0.422 nan 8.290 nan 0.000 0.554 126 L N 0.240 121.295 121.223 -0.279 0.000 2.051 126 L HA -0.174 4.171 4.340 0.009 0.000 0.214 126 L C 2.775 179.556 176.870 -0.147 0.000 1.076 126 L CA 1.837 56.551 54.840 -0.210 0.000 0.758 126 L CB -0.513 41.444 42.059 -0.169 0.000 0.890 126 L HN 0.407 nan 8.230 nan 0.000 0.433 127 E N 0.772 120.894 120.200 -0.130 0.000 2.021 127 E HA -0.260 4.095 4.350 0.009 0.000 0.200 127 E C 2.301 178.807 176.600 -0.157 0.000 1.015 127 E CA 1.727 58.082 56.400 -0.075 0.000 0.824 127 E CB -0.117 29.586 29.700 0.004 0.000 0.762 127 E HN 0.400 nan 8.360 nan 0.000 0.454 128 I N 0.739 121.057 120.570 -0.420 0.000 2.113 128 I HA -0.373 3.803 4.170 0.009 0.000 0.242 128 I C 2.584 178.571 176.117 -0.216 0.000 1.064 128 I CA 1.600 62.596 61.300 -0.505 0.000 1.320 128 I CB -0.355 37.269 38.000 -0.627 0.000 1.028 128 I HN 0.143 nan 8.210 nan 0.000 0.406 129 K N 0.583 120.870 120.400 -0.188 0.000 2.009 129 K HA -0.182 4.143 4.320 0.009 0.000 0.210 129 K C 1.935 178.482 176.600 -0.088 0.000 1.049 129 K CA 1.800 58.010 56.287 -0.129 0.000 0.929 129 K CB -0.255 32.167 32.500 -0.131 0.000 0.714 129 K HN 0.319 nan 8.250 nan 0.000 0.440 130 N N 1.196 119.852 118.700 -0.073 0.000 2.104 130 N HA -0.199 4.547 4.740 0.009 0.000 0.190 130 N C 1.670 177.169 175.510 -0.019 0.000 1.024 130 N CA 1.257 54.284 53.050 -0.038 0.000 0.853 130 N CB -0.265 38.208 38.487 -0.024 0.000 1.008 130 N HN 0.110 nan 8.380 nan 0.000 0.424 131 K N 1.386 121.786 120.400 0.001 0.000 2.103 131 K HA 0.015 4.340 4.320 0.009 0.000 0.207 131 K C 1.868 178.472 176.600 0.006 0.000 1.048 131 K CA 0.975 57.286 56.287 0.039 0.000 0.930 131 K CB -0.294 32.289 32.500 0.138 0.000 0.716 131 K HN 0.183 nan 8.250 nan 0.000 0.444 132 I N 0.009 120.561 120.570 -0.030 0.000 2.406 132 I HA -0.164 4.012 4.170 0.009 0.000 0.249 132 I C 2.057 178.132 176.117 -0.071 0.000 1.122 132 I CA 0.408 61.666 61.300 -0.070 0.000 1.431 132 I CB -0.178 37.745 38.000 -0.128 0.000 1.087 132 I HN 0.155 nan 8.210 nan 0.000 0.424 133 L N 0.986 122.175 121.223 -0.058 0.000 2.056 133 L HA -0.185 4.160 4.340 0.009 0.000 0.207 133 L C 2.351 179.203 176.870 -0.030 0.000 1.078 133 L CA 1.924 56.737 54.840 -0.046 0.000 0.749 133 L CB -0.464 41.572 42.059 -0.038 0.000 0.901 133 L HN 0.181 nan 8.230 nan 0.000 0.433 134 E N -0.910 119.277 120.200 -0.021 0.000 2.028 134 E HA -0.177 4.179 4.350 0.009 0.000 0.191 134 E C 2.103 178.697 176.600 -0.011 0.000 0.988 134 E CA 1.020 57.413 56.400 -0.011 0.000 0.799 134 E CB -0.088 29.611 29.700 -0.002 0.000 0.755 134 E HN 0.339 nan 8.360 nan 0.000 0.447 135 K N 0.455 120.847 120.400 -0.012 0.000 2.062 135 K HA -0.071 4.255 4.320 0.009 0.000 0.205 135 K C 1.662 178.250 176.600 -0.020 0.000 1.051 135 K CA 0.989 57.269 56.287 -0.012 0.000 0.941 135 K CB 0.163 32.659 32.500 -0.006 0.000 0.719 135 K HN 0.094 nan 8.250 nan 0.000 0.440 136 E N -0.062 120.117 120.200 -0.036 0.000 2.539 136 E HA 0.049 4.404 4.350 0.009 0.000 0.215 136 E C -0.273 176.301 176.600 -0.042 0.000 0.965 136 E CA -0.037 56.339 56.400 -0.041 0.000 1.019 136 E CB 0.755 30.416 29.700 -0.064 0.000 1.059 136 E HN 0.017 nan 8.360 nan 0.000 0.496 137 K N 0.698 121.073 120.400 -0.041 0.000 3.129 137 K HA -0.152 4.173 4.320 0.009 0.000 0.273 137 K C -0.225 176.346 176.600 -0.049 0.000 1.123 137 K CA 0.498 56.764 56.287 -0.035 0.000 0.800 137 K CB -1.709 30.778 32.500 -0.022 0.000 1.238 137 K HN 0.177 nan 8.250 nan 0.000 0.492 138 I N 1.537 122.062 120.570 -0.075 0.000 2.406 138 I HA 0.153 4.328 4.170 0.009 0.000 0.290 138 I C 1.080 177.139 176.117 -0.096 0.000 0.999 138 I CA -0.386 60.855 61.300 -0.097 0.000 1.124 138 I CB 1.836 39.752 38.000 -0.140 0.000 1.289 138 I HN 0.137 nan 8.210 nan 0.000 0.441 139 T N 4.420 118.934 114.554 -0.067 0.000 2.882 139 T HA 0.699 5.055 4.350 0.009 0.000 0.287 139 T C -0.098 174.584 174.700 -0.028 0.000 0.992 139 T CA -0.571 61.505 62.100 -0.040 0.000 1.076 139 T CB 1.692 70.561 68.868 0.002 0.000 0.961 139 T HN 0.480 nan 8.240 nan 0.000 0.490 140 V N -0.208 119.692 119.914 -0.024 0.000 3.102 140 V HA 0.882 5.007 4.120 0.009 0.000 0.312 140 V C -0.529 175.554 176.094 -0.017 0.000 1.135 140 V CA -0.889 61.422 62.300 0.019 0.000 1.022 140 V CB 1.924 33.779 31.823 0.052 0.000 1.056 140 V HN 1.010 nan 8.190 nan 0.000 0.436 141 T N 1.907 116.444 114.554 -0.028 0.000 2.797 141 T HA 0.683 5.039 4.350 0.009 0.000 0.279 141 T C -0.551 174.099 174.700 -0.083 0.000 0.991 141 T CA -0.332 61.743 62.100 -0.042 0.000 0.979 141 T CB 1.476 70.341 68.868 -0.005 0.000 0.943 141 T HN 0.746 nan 8.240 nan 0.000 0.444 142 V N 2.485 122.357 119.914 -0.071 0.000 2.483 142 V HA 0.790 4.916 4.120 0.009 0.000 0.295 142 V C 0.601 176.702 176.094 0.012 0.000 1.035 142 V CA -0.563 61.695 62.300 -0.069 0.000 0.896 142 V CB 1.802 33.558 31.823 -0.111 0.000 0.986 142 V HN 1.040 nan 8.190 nan 0.000 0.447 143 G N 4.548 113.403 108.800 0.092 0.000 2.530 143 G HA2 0.772 4.737 3.960 0.009 0.000 0.316 143 G HA3 0.772 4.737 3.960 0.009 0.000 0.316 143 G C -1.223 173.752 174.900 0.125 0.000 1.298 143 G CA -0.432 44.749 45.100 0.136 0.000 0.948 143 G HN 0.579 nan 8.290 nan 0.000 0.486 144 I N 1.410 122.015 120.570 0.060 0.000 2.533 144 I HA 0.657 4.833 4.170 0.009 0.000 0.290 144 I C 0.047 176.113 176.117 -0.085 0.000 1.056 144 I CA -0.422 60.896 61.300 0.030 0.000 1.057 144 I CB 2.342 40.348 38.000 0.010 0.000 1.240 144 I HN 0.618 nan 8.210 nan 0.000 0.423 145 S N 3.448 119.156 115.700 0.013 0.000 2.761 145 S HA 0.266 4.741 4.470 0.009 0.000 0.290 145 S C 0.098 174.842 174.600 0.240 0.000 1.222 145 S CA -0.553 57.648 58.200 0.002 0.000 0.954 145 S CB 1.022 64.269 63.200 0.078 0.000 1.281 145 S HN 0.709 nan 8.310 nan 0.000 0.527 146 K N 0.346 120.893 120.400 0.246 0.000 2.296 146 K HA 0.138 4.463 4.320 0.009 0.000 0.200 146 K C 0.293 177.030 176.600 0.229 0.000 1.048 146 K CA 0.923 57.358 56.287 0.248 0.000 0.966 146 K CB -0.502 32.105 32.500 0.179 0.000 0.754 146 K HN 0.505 nan 8.250 nan 0.000 0.466 147 N N -0.450 118.408 118.700 0.263 0.000 2.934 147 N HA 0.147 4.892 4.740 0.009 0.000 0.253 147 N C -0.321 175.313 175.510 0.207 0.000 1.466 147 N CA -1.092 52.119 53.050 0.269 0.000 0.858 147 N CB 1.051 39.789 38.487 0.418 0.000 1.459 147 N HN -0.254 nan 8.380 nan 0.000 0.532 148 K N -0.405 120.080 120.400 0.142 0.000 2.074 148 K HA -0.101 4.225 4.320 0.009 0.000 0.209 148 K C 1.369 177.930 176.600 -0.064 0.000 1.048 148 K CA 1.775 58.034 56.287 -0.046 0.000 0.926 148 K CB -0.460 31.791 32.500 -0.415 0.000 0.713 148 K HN 0.334 nan 8.250 nan 0.000 0.444 149 V N 0.828 120.608 119.914 -0.222 0.000 2.237 149 V HA -0.224 3.901 4.120 0.009 0.000 0.245 149 V C 2.046 177.878 176.094 -0.436 0.000 1.046 149 V CA 1.795 63.829 62.300 -0.443 0.000 1.007 149 V CB -0.559 30.773 31.823 -0.818 0.000 0.638 149 V HN 0.141 nan 8.190 nan 0.000 0.445 150 F N 0.614 120.495 119.950 -0.115 0.000 2.365 150 F HA 0.030 4.563 4.527 0.010 0.000 0.300 150 F C 2.320 178.092 175.800 -0.046 0.000 1.090 150 F CA 0.963 58.918 58.000 -0.075 0.000 1.408 150 F CB -0.783 38.186 39.000 -0.051 0.000 1.060 150 F HN 0.079 nan 8.300 nan 0.000 0.534 151 A N -0.282 122.603 122.820 0.108 0.000 1.968 151 A HA -0.171 4.155 4.320 0.009 0.000 0.217 151 A C 2.236 179.807 177.584 -0.021 0.000 1.169 151 A CA 1.517 53.623 52.037 0.114 0.000 0.638 151 A CB -0.528 18.608 19.000 0.226 0.000 0.812 151 A HN 0.339 nan 8.150 nan 0.000 0.446 152 K N -0.149 120.090 120.400 -0.269 0.000 2.062 152 K HA 0.028 4.354 4.320 0.009 0.000 0.205 152 K C 1.698 178.179 176.600 -0.199 0.000 1.051 152 K CA 1.238 57.173 56.287 -0.585 0.000 0.941 152 K CB -0.283 31.808 32.500 -0.682 0.000 0.719 152 K HN 0.449 nan 8.250 nan 0.000 0.440 153 I N 1.182 121.657 120.570 -0.159 0.000 2.286 153 I HA -0.262 3.913 4.170 0.009 0.000 0.248 153 I C 2.417 178.541 176.117 0.012 0.000 1.115 153 I CA 1.094 62.348 61.300 -0.077 0.000 1.392 153 I CB -0.355 37.583 38.000 -0.104 0.000 1.065 153 I HN 0.264 nan 8.210 nan 0.000 0.418 154 A N 0.858 123.705 122.820 0.045 0.000 1.877 154 A HA -0.175 4.151 4.320 0.009 0.000 0.216 154 A C 2.575 180.203 177.584 0.074 0.000 1.186 154 A CA 1.922 53.997 52.037 0.064 0.000 0.620 154 A CB -0.846 18.194 19.000 0.066 0.000 0.822 154 A HN 0.423 nan 8.150 nan 0.000 0.443 155 A N -0.055 122.837 122.820 0.120 0.000 1.902 155 A HA -0.186 4.139 4.320 0.009 0.000 0.217 155 A C 1.768 179.414 177.584 0.102 0.000 1.181 155 A CA 1.877 54.005 52.037 0.151 0.000 0.623 155 A CB -0.653 18.558 19.000 0.352 0.000 0.818 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 D N -0.366 120.082 120.400 0.079 0.000 2.149 156 D HA -0.154 4.491 4.640 0.009 0.000 0.198 156 D C 1.913 178.240 176.300 0.044 0.000 0.990 156 D CA 1.430 55.462 54.000 0.054 0.000 0.839 156 D CB -0.291 40.519 40.800 0.017 0.000 0.948 156 D HN 0.524 nan 8.370 nan 0.000 0.460 157 M N -0.406 119.217 119.600 0.038 0.000 2.388 157 M HA 0.055 4.540 4.480 0.009 0.000 0.265 157 M C 1.847 178.164 176.300 0.028 0.000 1.088 157 M CA 0.688 56.007 55.300 0.030 0.000 1.134 157 M CB 0.321 32.939 32.600 0.029 0.000 1.384 157 M HN -0.065 nan 8.290 nan 0.000 0.447 158 A N 0.903 123.743 122.820 0.034 0.000 2.267 158 A HA 0.075 4.400 4.320 0.009 0.000 0.213 158 A C 0.741 178.332 177.584 0.013 0.000 1.192 158 A CA -0.234 51.817 52.037 0.023 0.000 0.851 158 A CB -0.214 18.803 19.000 0.030 0.000 0.881 158 A HN 0.452 nan 8.150 nan 0.000 0.494 159 K N 1.327 121.745 120.400 0.030 0.000 2.237 159 K HA 0.476 4.801 4.320 0.009 0.000 0.270 159 K C -2.655 173.934 176.600 -0.019 0.000 1.015 159 K CA -1.322 54.983 56.287 0.030 0.000 0.949 159 K CB 0.444 32.998 32.500 0.090 0.000 0.976 159 K HN 0.038 nan 8.250 nan 0.000 0.472 160 P HA 0.059 nan 4.420 nan 0.000 0.280 160 P C -0.697 176.559 177.300 -0.073 0.000 1.272 160 P CA -0.546 62.493 63.100 -0.102 0.000 0.819 160 P CB 0.414 31.913 31.700 -0.335 0.000 1.122 161 N N -1.066 117.622 118.700 -0.020 0.000 2.701 161 N HA -0.148 4.598 4.740 0.009 0.000 0.252 161 N C 0.120 175.610 175.510 -0.034 0.000 1.002 161 N CA 1.230 54.267 53.050 -0.023 0.000 0.758 161 N CB -1.235 37.237 38.487 -0.025 0.000 0.937 161 N HN 0.738 nan 8.380 nan 0.000 0.538 162 G N -0.372 108.411 108.800 -0.027 0.000 2.932 162 G HA2 0.801 4.766 3.960 0.009 0.000 0.283 162 G HA3 0.801 4.766 3.960 0.009 0.000 0.283 162 G C -0.682 174.198 174.900 -0.032 0.000 1.336 162 G CA -0.533 44.554 45.100 -0.022 0.000 1.056 162 G HN 0.380 nan 8.290 nan 0.000 0.522 163 I N -0.573 119.989 120.570 -0.013 0.000 2.667 163 I HA 0.579 4.755 4.170 0.009 0.000 0.288 163 I C -1.409 174.754 176.117 0.076 0.000 1.267 163 I CA -0.730 60.551 61.300 -0.031 0.000 1.055 163 I CB 1.897 39.783 38.000 -0.189 0.000 1.294 163 I HN 0.559 nan 8.210 nan 0.000 0.429 164 K N 6.626 127.073 120.400 0.079 0.000 2.525 164 K HA 0.700 5.025 4.320 0.009 0.000 0.254 164 K C -2.127 174.511 176.600 0.063 0.000 0.934 164 K CA -0.595 55.752 56.287 0.101 0.000 0.802 164 K CB 2.324 34.859 32.500 0.059 0.000 1.295 164 K HN 0.383 nan 8.250 nan 0.000 0.433 165 V N 4.933 124.868 119.914 0.035 0.000 2.612 165 V HA 0.530 4.656 4.120 0.009 0.000 0.301 165 V C -0.194 175.813 176.094 -0.146 0.000 1.046 165 V CA -0.722 61.509 62.300 -0.115 0.000 0.946 165 V CB 1.568 33.290 31.823 -0.169 0.000 1.003 165 V HN 0.690 nan 8.190 nan 0.000 0.459 166 I N 3.393 123.823 120.570 -0.232 0.000 2.493 166 I HA 0.292 4.468 4.170 0.009 0.000 0.279 166 I C -0.566 175.417 176.117 -0.225 0.000 1.045 166 I CA -0.603 60.605 61.300 -0.153 0.000 1.106 166 I CB 1.576 39.546 38.000 -0.050 0.000 1.216 166 I HN 0.777 nan 8.210 nan 0.000 0.459 167 D N 3.138 123.447 120.400 -0.151 0.000 2.414 167 D HA 0.101 4.746 4.640 0.009 0.000 0.259 167 D C 0.618 176.921 176.300 0.005 0.000 1.269 167 D CA -0.377 53.636 54.000 0.022 0.000 1.028 167 D CB 0.814 41.691 40.800 0.128 0.000 1.093 167 D HN 0.266 nan 8.370 nan 0.000 0.545 168 D N -1.065 119.376 120.400 0.068 0.000 2.182 168 D HA -0.170 4.475 4.640 0.009 0.000 0.201 168 D C 1.538 177.801 176.300 -0.063 0.000 0.986 168 D CA 1.128 55.118 54.000 -0.016 0.000 0.847 168 D CB -0.161 40.646 40.800 0.011 0.000 0.942 168 D HN 0.685 nan 8.370 nan 0.000 0.467 169 E N 0.441 120.620 120.200 -0.036 0.000 2.072 169 E HA -0.167 4.189 4.350 0.009 0.000 0.190 169 E C 1.860 178.417 176.600 -0.071 0.000 0.982 169 E CA 0.655 57.027 56.400 -0.047 0.000 0.803 169 E CB 0.106 29.791 29.700 -0.025 0.000 0.755 169 E HN 0.249 nan 8.360 nan 0.000 0.453 170 E N -0.229 119.924 120.200 -0.078 0.000 2.150 170 E HA -0.130 4.225 4.350 0.009 0.000 0.193 170 E C 2.018 178.526 176.600 -0.153 0.000 0.985 170 E CA 0.783 57.130 56.400 -0.088 0.000 0.814 170 E CB 0.277 29.934 29.700 -0.072 0.000 0.752 170 E HN 0.129 nan 8.360 nan 0.000 0.466 171 V N 1.423 121.183 119.914 -0.257 0.000 2.261 171 V HA -0.276 3.849 4.120 0.009 0.000 0.246 171 V C 2.209 178.098 176.094 -0.342 0.000 1.047 171 V CA 1.948 63.939 62.300 -0.516 0.000 1.015 171 V CB -0.379 31.030 31.823 -0.688 0.000 0.642 171 V HN 0.240 nan 8.190 nan 0.000 0.446 172 K N -0.365 119.911 120.400 -0.206 0.000 2.103 172 K HA -0.232 4.093 4.320 0.009 0.000 0.207 172 K C 2.372 178.922 176.600 -0.083 0.000 1.048 172 K CA 1.562 57.776 56.287 -0.123 0.000 0.930 172 K CB -0.259 32.193 32.500 -0.081 0.000 0.716 172 K HN 0.349 nan 8.250 nan 0.000 0.444 173 R N 1.344 121.796 120.500 -0.079 0.000 2.062 173 R HA -0.079 4.267 4.340 0.009 0.000 0.231 173 R C 2.272 178.557 176.300 -0.026 0.000 1.136 173 R CA 1.051 57.124 56.100 -0.044 0.000 0.948 173 R CB -0.284 29.992 30.300 -0.039 0.000 0.845 173 R HN 0.128 nan 8.270 nan 0.000 0.430 174 L N 0.793 121.998 121.223 -0.030 0.000 2.079 174 L HA -0.191 4.154 4.340 0.009 0.000 0.210 174 L C 2.477 179.392 176.870 0.076 0.000 1.081 174 L CA 1.172 56.039 54.840 0.046 0.000 0.752 174 L CB -0.316 41.823 42.059 0.132 0.000 0.896 174 L HN 0.302 nan 8.230 nan 0.000 0.433 175 I N -0.702 119.893 120.570 0.043 0.000 2.530 175 I HA -0.300 3.876 4.170 0.009 0.000 0.257 175 I C 2.603 178.738 176.117 0.029 0.000 1.179 175 I CA 1.237 62.574 61.300 0.062 0.000 1.440 175 I CB -0.191 37.822 38.000 0.021 0.000 1.087 175 I HN 0.258 nan 8.210 nan 0.000 0.440 176 R N 0.011 120.518 120.500 0.012 0.000 2.123 176 R HA 0.035 4.380 4.340 0.009 0.000 0.209 176 R C 1.682 177.987 176.300 0.009 0.000 1.078 176 R CA 0.690 56.794 56.100 0.006 0.000 1.028 176 R CB 0.131 30.429 30.300 -0.003 0.000 0.939 176 R HN 0.357 nan 8.270 nan 0.000 0.463 177 E N 0.372 120.579 120.200 0.011 0.000 2.431 177 E HA 0.029 4.385 4.350 0.009 0.000 0.200 177 E C -0.206 176.404 176.600 0.016 0.000 0.995 177 E CA -0.259 56.147 56.400 0.011 0.000 0.915 177 E CB 0.425 30.129 29.700 0.006 0.000 0.930 177 E HN -0.040 nan 8.360 nan 0.000 0.496 178 L N 2.630 123.870 121.223 0.028 0.000 2.410 178 L HA 0.051 4.397 4.340 0.009 0.000 0.273 178 L C 0.044 176.921 176.870 0.011 0.000 1.152 178 L CA 0.162 55.018 54.840 0.027 0.000 0.855 178 L CB 0.546 42.637 42.059 0.052 0.000 1.129 178 L HN -0.126 nan 8.230 nan 0.000 0.463 179 D N 4.097 124.499 120.400 0.004 0.000 2.450 179 D HA -0.103 4.542 4.640 0.009 0.000 0.247 179 D C 1.326 177.620 176.300 -0.011 0.000 1.162 179 D CA 0.331 54.329 54.000 -0.003 0.000 0.879 179 D CB 0.791 41.589 40.800 -0.003 0.000 1.163 179 D HN 0.759 nan 8.370 nan 0.000 0.472 180 I N 3.845 124.408 120.570 -0.012 0.000 2.454 180 I HA -0.277 3.898 4.170 0.009 0.000 0.254 180 I C 2.054 178.157 176.117 -0.022 0.000 1.156 180 I CA 1.157 62.444 61.300 -0.021 0.000 1.433 180 I CB 0.168 38.159 38.000 -0.015 0.000 1.082 180 I HN 0.509 nan 8.210 nan 0.000 0.432 181 A N -0.371 122.440 122.820 -0.015 0.000 2.172 181 A HA -0.180 4.146 4.320 0.009 0.000 0.216 181 A C 1.488 179.060 177.584 -0.021 0.000 1.154 181 A CA 1.585 53.614 52.037 -0.014 0.000 0.701 181 A CB -0.454 18.541 19.000 -0.009 0.000 0.789 181 A HN 0.448 nan 8.150 nan 0.000 0.465 182 D N -0.681 119.702 120.400 -0.028 0.000 2.328 182 D HA 0.169 4.814 4.640 0.009 0.000 0.221 182 D C -0.071 176.187 176.300 -0.069 0.000 1.072 182 D CA 0.139 54.116 54.000 -0.038 0.000 0.850 182 D CB 0.279 41.062 40.800 -0.028 0.000 0.922 182 D HN 0.129 nan 8.370 nan 0.000 0.516 183 V N 2.740 122.610 119.914 -0.074 0.000 2.455 183 V HA 0.143 4.268 4.120 0.009 0.000 0.273 183 V C -1.953 174.101 176.094 -0.067 0.000 1.045 183 V CA -1.528 60.702 62.300 -0.117 0.000 0.976 183 V CB 1.087 32.840 31.823 -0.116 0.000 0.993 183 V HN -0.085 nan 8.190 nan 0.000 0.475 184 P HA 0.117 nan 4.420 nan 0.000 0.264 184 P C 1.042 178.340 177.300 -0.002 0.000 1.179 184 P CA 1.647 64.706 63.100 -0.069 0.000 0.763 184 P CB 0.472 32.098 31.700 -0.123 0.000 0.806 185 G N 2.277 111.053 108.800 -0.040 0.000 2.284 185 G HA2 -0.211 3.754 3.960 0.009 0.000 0.247 185 G HA3 -0.211 3.754 3.960 0.009 0.000 0.247 185 G C 0.116 175.001 174.900 -0.025 0.000 1.012 185 G CA -0.378 44.679 45.100 -0.072 0.000 0.618 185 G HN 0.484 nan 8.290 nan 0.000 0.521 186 I N 2.669 123.250 120.570 0.019 0.000 2.312 186 I HA 0.564 4.739 4.170 0.009 0.000 0.291 186 I C 1.176 177.290 176.117 -0.004 0.000 1.031 186 I CA -0.061 61.251 61.300 0.020 0.000 1.293 186 I CB 0.288 38.308 38.000 0.032 0.000 1.403 186 I HN 0.213 nan 8.210 nan 0.000 0.484 187 G N 4.641 113.436 108.800 -0.008 0.000 2.601 187 G HA2 0.289 4.255 3.960 0.009 0.000 0.317 187 G HA3 0.289 4.255 3.960 0.009 0.000 0.317 187 G C 0.679 175.574 174.900 -0.009 0.000 1.246 187 G CA -0.605 44.488 45.100 -0.012 0.000 1.012 187 G HN 0.649 nan 8.290 nan 0.000 0.494 188 N N -0.831 117.863 118.700 -0.010 0.000 2.060 188 N HA -0.192 4.554 4.740 0.009 0.000 0.195 188 N C 2.127 177.632 175.510 -0.007 0.000 1.028 188 N CA 1.250 54.295 53.050 -0.008 0.000 0.861 188 N CB -0.127 38.356 38.487 -0.008 0.000 1.029 188 N HN 0.404 nan 8.380 nan 0.000 0.428 189 I N 0.529 121.093 120.570 -0.009 0.000 2.394 189 I HA -0.193 3.983 4.170 0.009 0.000 0.251 189 I C 1.870 177.982 176.117 -0.008 0.000 1.136 189 I CA 1.049 62.344 61.300 -0.009 0.000 1.425 189 I CB -0.349 37.644 38.000 -0.011 0.000 1.079 189 I HN 0.197 nan 8.210 nan 0.000 0.425 190 T N 0.507 115.057 114.554 -0.006 0.000 2.978 190 T HA 0.076 4.432 4.350 0.009 0.000 0.262 190 T C 2.104 176.804 174.700 0.000 0.000 1.063 190 T CA 0.966 63.065 62.100 -0.002 0.000 1.140 190 T CB -0.061 68.810 68.868 0.004 0.000 0.886 190 T HN 0.404 nan 8.240 nan 0.000 0.470 191 A N 2.169 124.988 122.820 -0.001 0.000 1.883 191 A HA -0.193 4.133 4.320 0.009 0.000 0.217 191 A C 2.159 179.741 177.584 -0.003 0.000 1.186 191 A CA 1.794 53.830 52.037 -0.002 0.000 0.624 191 A CB -0.577 18.421 19.000 -0.004 0.000 0.822 191 A HN 0.589 nan 8.150 nan 0.000 0.444 192 E N -0.108 120.089 120.200 -0.004 0.000 2.077 192 E HA -0.181 4.175 4.350 0.009 0.000 0.193 192 E C 2.013 178.610 176.600 -0.004 0.000 0.989 192 E CA 1.346 57.743 56.400 -0.004 0.000 0.800 192 E CB -0.190 29.507 29.700 -0.005 0.000 0.746 192 E HN 0.604 nan 8.360 nan 0.000 0.452 193 K N 0.629 121.026 120.400 -0.005 0.000 2.148 193 K HA -0.075 4.251 4.320 0.009 0.000 0.204 193 K C 2.120 178.717 176.600 -0.004 0.000 1.050 193 K CA 0.764 57.047 56.287 -0.006 0.000 0.942 193 K CB -0.048 32.447 32.500 -0.009 0.000 0.724 193 K HN 0.136 nan 8.250 nan 0.000 0.446 194 L N 0.970 122.192 121.223 -0.002 0.000 2.217 194 L HA -0.104 4.242 4.340 0.009 0.000 0.211 194 L C 2.513 179.383 176.870 -0.000 0.000 1.107 194 L CA 0.934 55.774 54.840 0.001 0.000 0.783 194 L CB -0.231 41.830 42.059 0.003 0.000 0.919 194 L HN 0.139 nan 8.230 nan 0.000 0.442 195 K N 0.943 121.343 120.400 -0.001 0.000 2.217 195 K HA -0.187 4.138 4.320 0.009 0.000 0.202 195 K C 2.003 178.602 176.600 -0.002 0.000 1.051 195 K CA 1.011 57.297 56.287 -0.001 0.000 0.952 195 K CB 0.129 32.627 32.500 -0.002 0.000 0.736 195 K HN 0.056 nan 8.250 nan 0.000 0.453 196 K N 0.698 121.096 120.400 -0.003 0.000 2.525 196 K HA 0.014 4.339 4.320 0.009 0.000 0.192 196 K C 0.792 177.390 176.600 -0.003 0.000 1.029 196 K CA 0.283 56.568 56.287 -0.004 0.000 1.029 196 K CB 0.254 32.751 32.500 -0.005 0.000 0.814 196 K HN 0.196 nan 8.250 nan 0.000 0.503 197 L N -1.108 120.114 121.223 -0.002 0.000 2.966 197 L HA 0.269 4.614 4.340 0.009 0.000 0.262 197 L C 0.776 177.647 176.870 0.002 0.000 1.165 197 L CA 0.184 55.024 54.840 -0.000 0.000 0.978 197 L CB 1.077 43.136 42.059 -0.000 0.000 1.337 197 L HN 0.332 nan 8.230 nan 0.000 0.563 198 G N 1.412 110.213 108.800 0.002 0.000 2.136 198 G HA2 -0.268 3.697 3.960 0.009 0.000 0.242 198 G HA3 -0.268 3.697 3.960 0.009 0.000 0.242 198 G C 0.120 175.022 174.900 0.004 0.000 0.989 198 G CA -0.122 44.980 45.100 0.003 0.000 0.682 198 G HN 0.290 nan 8.290 nan 0.000 0.522 199 I N 0.986 121.558 120.570 0.004 0.000 2.304 199 I HA 0.311 4.486 4.170 0.009 0.000 0.291 199 I C 0.699 176.817 176.117 0.002 0.000 1.018 199 I CA -0.621 60.681 61.300 0.004 0.000 1.260 199 I CB 0.975 38.979 38.000 0.006 0.000 1.390 199 I HN 0.067 nan 8.210 nan 0.000 0.475 200 N N 4.640 123.341 118.700 0.001 0.000 2.266 200 N HA 0.148 4.893 4.740 0.009 0.000 0.217 200 N C -0.074 175.435 175.510 -0.001 0.000 1.211 200 N CA -0.015 53.035 53.050 -0.000 0.000 0.881 200 N CB 1.167 39.654 38.487 0.000 0.000 1.153 200 N HN 0.452 nan 8.380 nan 0.000 0.489 201 K N 0.780 121.180 120.400 0.001 0.000 2.395 201 K HA 0.392 4.718 4.320 0.009 0.000 0.247 201 K C 1.166 177.766 176.600 0.001 0.000 0.973 201 K CA -0.636 55.652 56.287 0.002 0.000 0.828 201 K CB 1.957 34.460 32.500 0.006 0.000 1.272 201 K HN -0.164 nan 8.250 nan 0.000 0.439 202 L N 0.864 122.088 121.223 0.001 0.000 2.042 202 L HA -0.203 4.143 4.340 0.009 0.000 0.210 202 L C 2.293 179.164 176.870 0.002 0.000 1.076 202 L CA 1.197 56.033 54.840 -0.005 0.000 0.749 202 L CB -0.310 41.754 42.059 0.008 0.000 0.893 202 L HN 0.431 nan 8.230 nan 0.000 0.432 203 V N 0.228 120.147 119.914 0.008 0.000 2.453 203 V HA -0.324 3.801 4.120 0.009 0.000 0.252 203 V C 1.935 178.034 176.094 0.008 0.000 1.068 203 V CA 2.181 64.485 62.300 0.007 0.000 1.070 203 V CB -0.442 31.384 31.823 0.005 0.000 0.664 203 V HN 0.506 nan 8.190 nan 0.000 0.461 204 D N -0.015 120.390 120.400 0.008 0.000 2.311 204 D HA -0.133 4.512 4.640 0.009 0.000 0.212 204 D C 2.134 178.445 176.300 0.017 0.000 0.972 204 D CA 1.780 55.787 54.000 0.010 0.000 0.887 204 D CB -0.252 40.553 40.800 0.008 0.000 0.915 204 D HN 0.736 nan 8.370 nan 0.000 0.497 205 T N -1.503 113.063 114.554 0.020 0.000 3.085 205 T HA 0.029 4.385 4.350 0.009 0.000 0.263 205 T C 2.087 176.814 174.700 0.045 0.000 1.127 205 T CA 0.150 62.272 62.100 0.036 0.000 1.103 205 T CB -0.230 68.660 68.868 0.037 0.000 0.921 205 T HN 0.141 nan 8.240 nan 0.000 0.510 206 L N 1.648 122.888 121.223 0.028 0.000 2.492 206 L HA 0.114 4.460 4.340 0.009 0.000 0.223 206 L C 2.807 179.692 176.870 0.025 0.000 1.132 206 L CA 0.906 55.760 54.840 0.024 0.000 0.850 206 L CB -0.321 41.745 42.059 0.011 0.000 0.966 206 L HN 0.461 nan 8.230 nan 0.000 0.454 207 S N -0.857 114.859 115.700 0.026 0.000 2.475 207 S HA 0.083 4.559 4.470 0.009 0.000 0.224 207 S C 0.958 175.578 174.600 0.032 0.000 1.042 207 S CA -0.344 57.870 58.200 0.024 0.000 0.935 207 S CB 0.001 63.211 63.200 0.016 0.000 0.801 207 S HN 0.199 nan 8.310 nan 0.000 0.509 208 I N 2.263 122.856 120.570 0.039 0.000 3.246 208 I HA 0.064 4.239 4.170 0.009 0.000 0.280 208 I C 0.478 176.634 176.117 0.065 0.000 1.239 208 I CA -0.215 61.111 61.300 0.043 0.000 1.336 208 I CB 0.705 38.729 38.000 0.040 0.000 1.383 208 I HN 0.382 nan 8.210 nan 0.000 0.617 209 E N 4.226 124.461 120.200 0.059 0.000 2.229 209 E HA -0.004 4.351 4.350 0.009 0.000 0.283 209 E C 0.316 176.988 176.600 0.120 0.000 1.030 209 E CA -0.464 55.986 56.400 0.083 0.000 0.836 209 E CB 0.821 30.551 29.700 0.050 0.000 1.068 209 E HN 0.563 nan 8.360 nan 0.000 0.401 210 F N 5.237 125.190 119.950 0.005 0.000 2.063 210 F HA -0.279 4.254 4.527 0.009 0.000 0.298 210 F C 1.438 177.243 175.800 0.007 0.000 1.109 210 F CA 2.113 60.117 58.000 0.007 0.000 1.212 210 F CB 0.005 39.010 39.000 0.007 0.000 0.973 210 F HN 0.629 nan 8.300 nan 0.000 0.480 211 D N -0.007 120.350 120.400 -0.072 0.000 2.263 211 D HA -0.196 4.450 4.640 0.009 0.000 0.208 211 D C 2.202 178.409 176.300 -0.155 0.000 0.971 211 D CA 1.120 55.013 54.000 -0.178 0.000 0.867 211 D CB -0.304 40.471 40.800 -0.042 0.000 0.929 211 D HN 0.408 nan 8.370 nan 0.000 0.492 212 K N 0.213 120.560 120.400 -0.088 0.000 2.116 212 K HA -0.086 4.239 4.320 0.009 0.000 0.203 212 K C 2.069 178.615 176.600 -0.089 0.000 1.052 212 K CA 0.227 56.475 56.287 -0.065 0.000 0.952 212 K CB 0.038 32.525 32.500 -0.023 0.000 0.729 212 K HN -0.046 nan 8.250 nan 0.000 0.446 213 L N 2.166 123.326 121.223 -0.105 0.000 2.044 213 L HA -0.107 4.239 4.340 0.009 0.000 0.205 213 L C 2.330 179.090 176.870 -0.184 0.000 1.075 213 L CA 1.797 56.579 54.840 -0.098 0.000 0.747 213 L CB -0.602 41.440 42.059 -0.029 0.000 0.903 213 L HN 0.114 nan 8.230 nan 0.000 0.435 214 K N -0.536 119.630 120.400 -0.390 0.000 2.089 214 K HA -0.147 4.179 4.320 0.009 0.000 0.210 214 K C 0.914 177.383 176.600 -0.219 0.000 1.048 214 K CA 1.463 57.494 56.287 -0.427 0.000 0.926 214 K CB -0.599 31.485 32.500 -0.692 0.000 0.714 214 K HN 0.448 nan 8.250 nan 0.000 0.448 215 G N 0.657 109.351 108.800 -0.177 0.000 3.515 215 G HA2 0.406 4.372 3.960 0.009 0.000 0.288 215 G HA3 0.406 4.372 3.960 0.009 0.000 0.288 215 G C 0.006 174.861 174.900 -0.076 0.000 1.012 215 G CA -0.323 44.713 45.100 -0.107 0.000 1.689 215 G HN 0.398 nan 8.290 nan 0.000 0.572 216 M N 1.029 120.589 119.600 -0.067 0.000 1.522 216 M HA 0.145 4.630 4.480 0.009 0.000 0.255 216 M C 0.875 177.154 176.300 -0.036 0.000 0.862 216 M CA 0.846 56.119 55.300 -0.044 0.000 0.959 216 M CB -0.209 32.367 32.600 -0.040 0.000 1.945 216 M HN 0.345 nan 8.290 nan 0.000 0.749 217 I N -1.995 118.551 120.570 -0.040 0.000 4.526 217 I HA 0.791 4.966 4.170 0.009 0.000 0.330 217 I C 0.814 176.915 176.117 -0.026 0.000 1.323 217 I CA 0.271 61.557 61.300 -0.023 0.000 1.218 217 I CB 1.052 39.050 38.000 -0.004 0.000 1.233 217 I HN 0.452 nan 8.210 nan 0.000 0.430 218 G N 2.360 111.130 108.800 -0.050 0.000 2.674 218 G HA2 -0.187 3.779 3.960 0.009 0.000 0.686 218 G HA3 -0.187 3.779 3.960 0.009 0.000 0.686 218 G C 0.018 174.887 174.900 -0.051 0.000 1.195 218 G CA 0.081 45.151 45.100 -0.049 0.000 0.776 218 G HN 0.404 nan 8.290 nan 0.000 0.654 219 E N 0.344 120.512 120.200 -0.054 0.000 2.160 219 E HA -0.073 4.283 4.350 0.009 0.000 0.195 219 E C 2.628 179.273 176.600 0.074 0.000 0.991 219 E CA 2.186 58.575 56.400 -0.018 0.000 0.810 219 E CB -0.132 29.571 29.700 0.006 0.000 0.742 219 E HN 1.002 nan 8.360 nan 0.000 0.466 220 A N 1.179 124.028 122.820 0.049 0.000 1.841 220 A HA -0.160 4.165 4.320 0.009 0.000 0.214 220 A C 2.065 179.713 177.584 0.107 0.000 1.195 220 A CA 1.585 53.660 52.037 0.064 0.000 0.611 220 A CB -0.337 18.671 19.000 0.012 0.000 0.835 220 A HN 0.113 nan 8.150 nan 0.000 0.443 221 K N -0.280 120.168 120.400 0.081 0.000 2.057 221 K HA -0.042 4.283 4.320 0.009 0.000 0.207 221 K C 2.320 179.043 176.600 0.205 0.000 1.049 221 K CA 1.014 57.389 56.287 0.147 0.000 0.931 221 K CB -0.342 32.208 32.500 0.082 0.000 0.714 221 K HN 0.444 nan 8.250 nan 0.000 0.440 222 A N 2.071 124.973 122.820 0.137 0.000 1.849 222 A HA -0.268 4.058 4.320 0.009 0.000 0.217 222 A C 1.909 179.654 177.584 0.268 0.000 1.202 222 A CA 1.941 54.076 52.037 0.162 0.000 0.629 222 A CB -0.528 18.506 19.000 0.056 0.000 0.834 222 A HN 0.212 nan 8.150 nan 0.000 0.447 223 K N -1.843 118.747 120.400 0.317 0.000 2.113 223 K HA -0.221 4.105 4.320 0.009 0.000 0.208 223 K C 1.983 178.720 176.600 0.229 0.000 1.047 223 K CA 1.878 58.327 56.287 0.270 0.000 0.928 223 K CB -0.430 32.207 32.500 0.229 0.000 0.716 223 K HN 0.662 nan 8.250 nan 0.000 0.446 224 Y N 1.694 122.059 120.300 0.107 0.000 2.114 224 Y HA -0.183 4.373 4.550 0.009 0.000 0.284 224 Y C 1.794 177.745 175.900 0.085 0.000 1.143 224 Y CA 1.367 59.529 58.100 0.104 0.000 1.135 224 Y CB -0.384 38.120 38.460 0.073 0.000 0.980 224 Y HN -0.089 nan 8.280 nan 0.000 0.499 225 L N -0.290 120.899 121.223 -0.057 0.000 2.083 225 L HA -0.224 4.121 4.340 0.009 0.000 0.209 225 L C 2.518 179.334 176.870 -0.090 0.000 1.083 225 L CA 1.365 56.091 54.840 -0.191 0.000 0.752 225 L CB -0.565 41.471 42.059 -0.037 0.000 0.899 225 L HN 0.303 nan 8.230 nan 0.000 0.433 226 I N -0.204 120.376 120.570 0.015 0.000 2.226 226 I HA -0.307 3.869 4.170 0.009 0.000 0.245 226 I C 2.842 178.962 176.117 0.005 0.000 1.100 226 I CA 1.654 62.969 61.300 0.025 0.000 1.374 226 I CB -0.286 37.748 38.000 0.056 0.000 1.057 226 I HN 0.378 nan 8.210 nan 0.000 0.413 227 S N 1.203 116.915 115.700 0.021 0.000 2.382 227 S HA -0.157 4.319 4.470 0.009 0.000 0.228 227 S C 1.999 176.636 174.600 0.062 0.000 1.027 227 S CA 1.000 59.232 58.200 0.054 0.000 0.991 227 S CB -0.780 62.491 63.200 0.119 0.000 0.823 227 S HN 0.409 nan 8.310 nan 0.000 0.469 228 L N 1.159 122.366 121.223 -0.027 0.000 2.109 228 L HA 0.054 4.399 4.340 0.009 0.000 0.207 228 L C 3.200 180.091 176.870 0.035 0.000 1.086 228 L CA 1.066 55.889 54.840 -0.028 0.000 0.760 228 L CB -0.756 41.132 42.059 -0.286 0.000 0.910 228 L HN 0.480 nan 8.230 nan 0.000 0.437 229 A N 0.178 122.995 122.820 -0.006 0.000 1.933 229 A HA -0.176 4.150 4.320 0.009 0.000 0.218 229 A C 2.234 179.828 177.584 0.017 0.000 1.175 229 A CA 1.335 53.379 52.037 0.011 0.000 0.628 229 A CB -0.409 18.591 19.000 -0.000 0.000 0.814 229 A HN 0.348 nan 8.150 nan 0.000 0.444 230 R N -0.776 119.733 120.500 0.016 0.000 2.313 230 R HA 0.031 4.376 4.340 0.009 0.000 0.199 230 R C -0.133 176.180 176.300 0.022 0.000 0.958 230 R CA 0.487 56.593 56.100 0.011 0.000 1.047 230 R CB -0.103 30.198 30.300 0.003 0.000 0.955 230 R HN 0.437 nan 8.270 nan 0.000 0.481 231 D N 1.835 122.262 120.400 0.045 0.000 2.737 231 D HA -0.180 4.466 4.640 0.009 0.000 0.238 231 D C -0.655 175.686 176.300 0.068 0.000 1.157 231 D CA 0.950 54.987 54.000 0.062 0.000 0.694 231 D CB -0.844 39.959 40.800 0.004 0.000 1.021 231 D HN 0.491 nan 8.370 nan 0.000 0.420 232 E N 0.097 120.351 120.200 0.090 0.000 2.968 232 E HA 0.003 4.358 4.350 0.009 0.000 0.202 232 E C -0.334 176.321 176.600 0.091 0.000 0.979 232 E CA -0.694 55.746 56.400 0.065 0.000 1.192 232 E CB 0.330 30.047 29.700 0.027 0.000 1.059 232 E HN 0.382 nan 8.360 nan 0.000 0.470 233 Y N 3.403 123.724 120.300 0.034 0.000 2.846 233 Y HA -0.105 4.451 4.550 0.009 0.000 0.352 233 Y C 0.246 176.168 175.900 0.036 0.000 1.298 233 Y CA -0.399 57.723 58.100 0.037 0.000 1.634 233 Y CB -0.139 38.355 38.460 0.056 0.000 1.214 233 Y HN 0.093 nan 8.280 nan 0.000 0.529 234 N N 4.069 122.442 118.700 -0.545 0.000 3.331 234 N HA 0.166 4.911 4.740 0.009 0.000 0.303 234 N C -1.216 173.992 175.510 -0.503 0.000 1.326 234 N CA -0.303 52.489 53.050 -0.431 0.000 1.207 234 N CB 0.371 38.735 38.487 -0.206 0.000 1.477 234 N HN 0.697 nan 8.380 nan 0.000 0.541 235 E N 0.906 120.757 120.200 -0.582 0.000 2.539 235 E HA 0.155 4.511 4.350 0.009 0.000 0.332 235 E C -2.861 173.607 176.600 -0.220 0.000 0.910 235 E CA -1.288 54.911 56.400 -0.336 0.000 0.785 235 E CB 1.792 31.313 29.700 -0.298 0.000 1.406 235 E HN 0.263 nan 8.360 nan 0.000 0.391 236 P HA 0.158 nan 4.420 nan 0.000 0.275 236 P C -0.029 177.237 177.300 -0.058 0.000 1.270 236 P CA -0.255 62.802 63.100 -0.071 0.000 0.791 236 P CB 0.925 32.597 31.700 -0.046 0.000 1.089 237 I N 0.860 121.415 120.570 -0.024 0.000 2.281 237 I HA 0.197 4.372 4.170 0.009 0.000 0.293 237 I C 1.106 177.231 176.117 0.013 0.000 1.085 237 I CA -0.127 61.170 61.300 -0.005 0.000 1.257 237 I CB 0.017 38.043 38.000 0.043 0.000 1.430 237 I HN 0.196 nan 8.210 nan 0.000 0.489 238 R N 3.317 123.821 120.500 0.006 0.000 2.875 238 R HA 0.587 4.933 4.340 0.009 0.000 0.251 238 R C 0.221 176.541 176.300 0.034 0.000 1.123 238 R CA -0.825 55.284 56.100 0.016 0.000 1.064 238 R CB 1.204 31.505 30.300 0.002 0.000 1.205 238 R HN 0.349 nan 8.270 nan 0.000 0.503 239 T N 0.929 115.504 114.554 0.036 0.000 2.681 239 T HA 0.184 4.540 4.350 0.009 0.000 0.333 239 T C 0.108 174.835 174.700 0.045 0.000 1.049 239 T CA -0.127 62.001 62.100 0.045 0.000 1.002 239 T CB 0.228 69.120 68.868 0.040 0.000 1.161 239 T HN 0.261 nan 8.240 nan 0.000 0.519 240 R N -0.102 120.429 120.500 0.050 0.000 2.522 240 R HA 0.442 4.787 4.340 0.009 0.000 0.273 240 R C -1.975 174.358 176.300 0.056 0.000 1.133 240 R CA -0.413 55.717 56.100 0.050 0.000 0.969 240 R CB 1.926 32.262 30.300 0.060 0.000 1.235 240 R HN 0.357 nan 8.270 nan 0.000 0.433 241 V N 3.221 123.170 119.914 0.058 0.000 2.384 241 V HA 0.355 4.480 4.120 0.009 0.000 0.287 241 V C 0.282 176.434 176.094 0.098 0.000 1.020 241 V CA -1.016 61.332 62.300 0.080 0.000 0.850 241 V CB 1.506 33.381 31.823 0.087 0.000 0.987 241 V HN 0.520 nan 8.190 nan 0.000 0.436 242 R N 4.080 124.653 120.500 0.122 0.000 2.473 242 R HA 0.103 4.449 4.340 0.009 0.000 0.315 242 R C 0.771 177.211 176.300 0.234 0.000 0.972 242 R CA 0.748 56.936 56.100 0.147 0.000 1.047 242 R CB 0.021 30.409 30.300 0.146 0.000 0.932 242 R HN 0.684 nan 8.270 nan 0.000 0.411 243 K N 1.434 121.895 120.400 0.101 0.000 2.374 243 K HA 0.106 4.432 4.320 0.009 0.000 0.196 243 K C -0.164 176.260 176.600 -0.294 0.000 1.023 243 K CA 0.430 56.671 56.287 -0.076 0.000 1.103 243 K CB 0.397 32.830 32.500 -0.112 0.000 0.848 243 K HN 0.672 nan 8.250 nan 0.000 0.528 244 S N 0.217 115.911 115.700 -0.010 0.000 2.537 244 S HA 0.563 5.039 4.470 0.009 0.000 0.271 244 S C -1.198 173.533 174.600 0.219 0.000 1.148 244 S CA -0.962 57.253 58.200 0.025 0.000 0.868 244 S CB 1.356 64.518 63.200 -0.064 0.000 1.115 244 S HN 0.069 nan 8.310 nan 0.000 0.461 245 I N 1.957 122.707 120.570 0.300 0.000 2.569 245 I HA 0.758 4.933 4.170 0.009 0.000 0.290 245 I C 0.447 176.718 176.117 0.258 0.000 1.088 245 I CA -0.422 61.028 61.300 0.250 0.000 1.047 245 I CB 2.191 40.330 38.000 0.232 0.000 1.237 245 I HN 1.039 nan 8.210 nan 0.000 0.421 246 G N 3.834 112.745 108.800 0.185 0.000 2.682 246 G HA2 0.824 4.790 3.960 0.009 0.000 0.303 246 G HA3 0.824 4.790 3.960 0.009 0.000 0.303 246 G C -1.922 173.068 174.900 0.150 0.000 1.341 246 G CA -0.630 44.579 45.100 0.181 0.000 0.784 246 G HN 0.508 nan 8.290 nan 0.000 0.497 247 R N -0.877 119.702 120.500 0.131 0.000 2.561 247 R HA 0.620 4.966 4.340 0.009 0.000 0.266 247 R C -2.068 174.282 176.300 0.084 0.000 1.091 247 R CA -0.611 55.558 56.100 0.116 0.000 0.927 247 R CB 1.380 31.771 30.300 0.152 0.000 1.240 247 R HN 0.588 nan 8.270 nan 0.000 0.449 248 I N 5.245 125.852 120.570 0.063 0.000 2.646 248 I HA 0.674 4.849 4.170 0.009 0.000 0.299 248 I C -0.947 175.192 176.117 0.036 0.000 1.036 248 I CA -0.694 60.628 61.300 0.037 0.000 1.074 248 I CB 2.151 40.162 38.000 0.019 0.000 1.258 248 I HN 0.627 nan 8.210 nan 0.000 0.430 249 V N 2.654 122.576 119.914 0.014 0.000 3.078 249 V HA 0.686 4.812 4.120 0.009 0.000 0.311 249 V C -0.463 175.580 176.094 -0.085 0.000 1.138 249 V CA -0.503 61.798 62.300 0.003 0.000 1.007 249 V CB 1.750 33.614 31.823 0.067 0.000 1.045 249 V HN 0.736 nan 8.190 nan 0.000 0.432 250 T N 4.544 119.037 114.554 -0.102 0.000 2.829 250 T HA 0.637 4.992 4.350 0.009 0.000 0.282 250 T C -0.111 174.386 174.700 -0.338 0.000 0.990 250 T CA -0.348 61.649 62.100 -0.171 0.000 1.028 250 T CB 1.118 69.930 68.868 -0.094 0.000 0.951 250 T HN 0.724 nan 8.240 nan 0.000 0.460 251 M N 2.431 121.743 119.600 -0.481 0.000 2.314 251 M HA 0.362 4.848 4.480 0.009 0.000 0.342 251 M C 1.511 177.679 176.300 -0.220 0.000 1.171 251 M CA -0.835 54.023 55.300 -0.736 0.000 1.098 251 M CB 1.247 33.364 32.600 -0.804 0.000 1.559 251 M HN 0.490 nan 8.290 nan 0.000 0.459 252 K N 1.946 122.334 120.400 -0.021 0.000 2.127 252 K HA -0.153 4.173 4.320 0.009 0.000 0.208 252 K C 0.331 176.952 176.600 0.034 0.000 1.047 252 K CA 1.684 58.008 56.287 0.062 0.000 0.927 252 K CB 0.225 32.804 32.500 0.132 0.000 0.716 252 K HN 0.745 nan 8.250 nan 0.000 0.450 253 R N -1.225 119.286 120.500 0.019 0.000 2.764 253 R HA 0.348 4.693 4.340 0.009 0.000 0.270 253 R C -1.250 175.044 176.300 -0.010 0.000 1.014 253 R CA -1.011 55.097 56.100 0.014 0.000 0.904 253 R CB 0.524 30.845 30.300 0.035 0.000 1.236 253 R HN -0.205 nan 8.270 nan 0.000 0.466 254 N N 0.481 119.176 118.700 -0.008 0.000 2.444 254 N HA 0.375 5.120 4.740 0.009 0.000 0.255 254 N C -1.017 174.492 175.510 -0.001 0.000 1.255 254 N CA 0.549 53.590 53.050 -0.015 0.000 0.933 254 N CB 1.069 39.551 38.487 -0.009 0.000 1.143 254 N HN 0.757 nan 8.380 nan 0.000 0.453 255 S N -0.914 114.784 115.700 -0.005 0.000 2.714 255 S HA 0.243 4.719 4.470 0.009 0.000 0.284 255 S C -1.098 173.503 174.600 0.002 0.000 1.019 255 S CA -1.142 57.062 58.200 0.006 0.000 0.856 255 S CB 0.586 63.799 63.200 0.022 0.000 1.075 255 S HN 0.720 nan 8.310 nan 0.000 0.455 256 R N 1.282 121.784 120.500 0.005 0.000 2.767 256 R HA 0.351 4.697 4.340 0.009 0.000 0.377 256 R C -0.234 176.069 176.300 0.006 0.000 1.151 256 R CA -0.671 55.430 56.100 0.002 0.000 1.046 256 R CB -0.141 30.159 30.300 0.000 0.000 1.404 256 R HN 0.519 nan 8.270 nan 0.000 0.580 257 N N 2.064 120.771 118.700 0.011 0.000 2.558 257 N HA 0.016 4.762 4.740 0.009 0.000 0.233 257 N C 0.852 176.368 175.510 0.010 0.000 1.038 257 N CA -0.216 52.842 53.050 0.014 0.000 0.934 257 N CB 1.148 39.647 38.487 0.020 0.000 1.175 257 N HN 0.219 nan 8.380 nan 0.000 0.512 258 L N 3.709 124.934 121.223 0.003 0.000 2.030 258 L HA -0.231 4.114 4.340 0.009 0.000 0.222 258 L C 1.869 178.726 176.870 -0.021 0.000 1.082 258 L CA 1.964 56.798 54.840 -0.010 0.000 0.785 258 L CB -0.217 41.842 42.059 -0.001 0.000 0.895 258 L HN 0.535 nan 8.230 nan 0.000 0.439 259 E N -0.753 119.445 120.200 -0.003 0.000 2.268 259 E HA -0.222 4.134 4.350 0.009 0.000 0.195 259 E C 2.075 178.669 176.600 -0.011 0.000 0.995 259 E CA 1.022 57.420 56.400 -0.003 0.000 0.836 259 E CB 0.000 29.710 29.700 0.015 0.000 0.763 259 E HN 0.702 nan 8.360 nan 0.000 0.491 260 E N 0.239 120.444 120.200 0.009 0.000 2.086 260 E HA -0.040 4.315 4.350 0.009 0.000 0.190 260 E C 2.076 178.723 176.600 0.078 0.000 0.975 260 E CA 0.293 56.716 56.400 0.038 0.000 0.813 260 E CB 0.144 29.884 29.700 0.066 0.000 0.768 260 E HN 0.169 nan 8.360 nan 0.000 0.457 261 I N 0.840 121.451 120.570 0.068 0.000 2.353 261 I HA -0.210 3.966 4.170 0.009 0.000 0.248 261 I C 2.345 178.442 176.117 -0.033 0.000 1.119 261 I CA 0.724 62.091 61.300 0.111 0.000 1.417 261 I CB -0.188 37.827 38.000 0.024 0.000 1.078 261 I HN 0.011 nan 8.210 nan 0.000 0.421 262 K N 0.782 121.056 120.400 -0.210 0.000 2.052 262 K HA -0.230 4.096 4.320 0.009 0.000 0.215 262 K C -0.329 175.904 176.600 -0.612 0.000 1.053 262 K CA 2.146 58.083 56.287 -0.584 0.000 0.934 262 K CB -1.421 30.781 32.500 -0.498 0.000 0.717 262 K HN 0.251 nan 8.250 nan 0.000 0.450 263 P HA -0.178 nan 4.420 nan 0.000 0.216 263 P C 0.938 178.134 177.300 -0.174 0.000 1.153 263 P CA 1.408 64.398 63.100 -0.182 0.000 0.858 263 P CB -0.047 31.484 31.700 -0.283 0.000 0.789 264 Y N -1.200 119.057 120.300 -0.073 0.000 2.163 264 Y HA -0.124 4.431 4.550 0.008 0.000 0.288 264 Y C 2.327 178.194 175.900 -0.054 0.000 1.136 264 Y CA 0.810 58.886 58.100 -0.040 0.000 1.147 264 Y CB -1.512 36.923 38.460 -0.043 0.000 0.987 264 Y HN -0.148 nan 8.280 nan 0.000 0.509 265 L N -0.901 120.324 121.223 0.003 0.000 2.012 265 L HA -0.238 4.108 4.340 0.009 0.000 0.210 265 L C 1.995 178.864 176.870 -0.001 0.000 1.073 265 L CA 1.820 56.615 54.840 -0.074 0.000 0.748 265 L CB -0.874 41.031 42.059 -0.256 0.000 0.891 265 L HN 0.070 nan 8.230 nan 0.000 0.431 266 F N 0.018 119.928 119.950 -0.067 0.000 2.216 266 F HA -0.115 4.417 4.527 0.009 0.000 0.300 266 F C 2.657 178.440 175.800 -0.028 0.000 1.085 266 F CA 1.095 58.987 58.000 -0.180 0.000 1.326 266 F CB -0.983 37.973 39.000 -0.075 0.000 1.027 266 F HN 0.100 nan 8.300 nan 0.000 0.497 267 R N -0.136 120.489 120.500 0.207 0.000 2.092 267 R HA -0.054 4.292 4.340 0.009 0.000 0.231 267 R C 2.441 178.845 176.300 0.174 0.000 1.119 267 R CA 1.096 57.298 56.100 0.170 0.000 0.970 267 R CB -0.622 29.759 30.300 0.136 0.000 0.864 267 R HN 0.240 nan 8.270 nan 0.000 0.440 268 A N 1.212 124.135 122.820 0.171 0.000 1.902 268 A HA -0.148 4.178 4.320 0.009 0.000 0.217 268 A C 2.110 179.845 177.584 0.252 0.000 1.181 268 A CA 1.222 53.369 52.037 0.183 0.000 0.623 268 A CB -0.471 18.618 19.000 0.148 0.000 0.818 268 A HN 0.182 nan 8.150 nan 0.000 0.443 269 I N -0.471 120.254 120.570 0.258 0.000 2.226 269 I HA -0.218 3.957 4.170 0.009 0.000 0.245 269 I C 2.511 178.834 176.117 0.342 0.000 1.100 269 I CA 1.252 62.764 61.300 0.355 0.000 1.374 269 I CB -0.393 37.697 38.000 0.149 0.000 1.057 269 I HN 0.285 nan 8.210 nan 0.000 0.413 270 E N 0.970 121.321 120.200 0.252 0.000 2.031 270 E HA -0.224 4.132 4.350 0.009 0.000 0.193 270 E C 2.064 178.815 176.600 0.252 0.000 0.994 270 E CA 1.343 57.884 56.400 0.234 0.000 0.800 270 E CB -0.299 29.508 29.700 0.179 0.000 0.752 270 E HN 0.544 nan 8.360 nan 0.000 0.447 271 E N 0.554 120.890 120.200 0.227 0.000 2.085 271 E HA -0.123 4.233 4.350 0.009 0.000 0.194 271 E C 2.249 179.010 176.600 0.269 0.000 0.994 271 E CA 1.198 57.742 56.400 0.240 0.000 0.801 271 E CB -0.053 29.762 29.700 0.192 0.000 0.743 271 E HN 0.031 nan 8.360 nan 0.000 0.453 272 S N 0.093 115.953 115.700 0.268 0.000 2.370 272 S HA -0.179 4.297 4.470 0.009 0.000 0.226 272 S C 1.743 176.382 174.600 0.064 0.000 1.033 272 S CA 1.143 59.479 58.200 0.228 0.000 1.011 272 S CB -0.335 63.120 63.200 0.425 0.000 0.852 272 S HN 0.319 nan 8.310 nan 0.000 0.457 273 Y N -0.284 120.013 120.300 -0.005 0.000 2.352 273 Y HA -0.121 4.434 4.550 0.009 0.000 0.292 273 Y C 2.264 178.173 175.900 0.015 0.000 1.136 273 Y CA 1.219 59.273 58.100 -0.077 0.000 1.227 273 Y CB -0.319 38.096 38.460 -0.075 0.000 0.991 273 Y HN 0.348 nan 8.280 nan 0.000 0.545 274 Y N 1.229 121.588 120.300 0.099 0.000 2.181 274 Y HA -0.239 4.316 4.550 0.009 0.000 0.288 274 Y C 1.911 177.812 175.900 0.001 0.000 1.146 274 Y CA 1.584 59.713 58.100 0.048 0.000 1.164 274 Y CB -0.390 38.101 38.460 0.051 0.000 0.982 274 Y HN -0.040 nan 8.280 nan 0.000 0.515 275 K N 0.006 120.300 120.400 -0.176 0.000 2.097 275 K HA -0.105 4.221 4.320 0.009 0.000 0.205 275 K C 2.148 178.602 176.600 -0.243 0.000 1.050 275 K CA 1.386 57.513 56.287 -0.266 0.000 0.938 275 K CB -0.350 32.093 32.500 -0.094 0.000 0.718 275 K HN 0.325 nan 8.250 nan 0.000 0.442 276 L N 1.369 122.451 121.223 -0.236 0.000 2.051 276 L HA -0.227 4.118 4.340 0.009 0.000 0.214 276 L C 0.304 176.994 176.870 -0.300 0.000 1.076 276 L CA 1.015 55.654 54.840 -0.334 0.000 0.758 276 L CB -0.854 40.926 42.059 -0.465 0.000 0.890 276 L HN 0.386 nan 8.230 nan 0.000 0.433 277 D N 0.543 120.808 120.400 -0.225 0.000 3.163 277 D HA -0.252 4.393 4.640 0.009 0.000 0.207 277 D C 0.589 176.791 176.300 -0.164 0.000 1.209 277 D CA 0.716 54.610 54.000 -0.176 0.000 0.905 277 D CB -0.053 40.622 40.800 -0.209 0.000 0.832 277 D HN 0.301 nan 8.370 nan 0.000 0.387 278 K N -0.438 119.884 120.400 -0.130 0.000 3.615 278 K HA -0.238 4.087 4.320 0.009 0.000 0.269 278 K C 0.436 176.942 176.600 -0.157 0.000 1.107 278 K CA 1.250 57.469 56.287 -0.112 0.000 1.059 278 K CB -1.512 30.933 32.500 -0.092 0.000 1.317 278 K HN 0.645 nan 8.250 nan 0.000 0.494 279 R N 1.356 121.693 120.500 -0.271 0.000 2.298 279 R HA 0.282 4.628 4.340 0.009 0.000 0.310 279 R C 0.251 176.367 176.300 -0.307 0.000 1.068 279 R CA -0.339 55.520 56.100 -0.402 0.000 0.957 279 R CB 0.473 30.261 30.300 -0.853 0.000 1.003 279 R HN -0.026 nan 8.270 nan 0.000 0.454 280 I N 6.577 127.072 120.570 -0.124 0.000 2.307 280 I HA 0.254 4.430 4.170 0.009 0.000 0.289 280 I C -1.911 174.305 176.117 0.165 0.000 1.021 280 I CA -3.009 58.290 61.300 -0.001 0.000 1.224 280 I CB 0.934 38.957 38.000 0.039 0.000 1.376 280 I HN 0.371 nan 8.210 nan 0.000 0.470 281 P HA 0.303 nan 4.420 nan 0.000 0.278 281 P C -0.197 177.227 177.300 0.208 0.000 1.258 281 P CA -0.430 62.886 63.100 0.360 0.000 0.811 281 P CB 1.867 33.806 31.700 0.398 0.000 1.063 282 K N -0.337 120.172 120.400 0.181 0.000 2.440 282 K HA 0.399 4.725 4.320 0.009 0.000 0.207 282 K C 0.395 177.124 176.600 0.214 0.000 1.112 282 K CA -0.067 56.303 56.287 0.138 0.000 1.036 282 K CB 1.160 33.721 32.500 0.102 0.000 0.935 282 K HN 0.510 nan 8.250 nan 0.000 0.564 283 A N 1.514 124.464 122.820 0.217 0.000 2.413 283 A HA 0.755 5.081 4.320 0.009 0.000 0.307 283 A C -1.394 176.330 177.584 0.234 0.000 1.087 283 A CA -0.685 51.480 52.037 0.215 0.000 0.750 283 A CB 1.419 20.519 19.000 0.168 0.000 1.296 283 A HN 0.209 nan 8.150 nan 0.000 0.423 284 I N 0.835 121.467 120.570 0.103 0.000 2.722 284 I HA 0.577 4.752 4.170 0.009 0.000 0.295 284 I C -1.607 174.359 176.117 -0.252 0.000 1.161 284 I CA -0.422 60.832 61.300 -0.078 0.000 1.032 284 I CB 1.878 39.896 38.000 0.030 0.000 1.244 284 I HN 0.798 nan 8.210 nan 0.000 0.421 285 H N 5.434 124.360 119.070 -0.239 0.000 2.806 285 H HA 0.478 5.039 4.556 0.009 0.000 0.367 285 H C -1.330 173.899 175.328 -0.164 0.000 1.136 285 H CA -0.692 55.269 56.048 -0.146 0.000 1.178 285 H CB 2.704 32.395 29.762 -0.119 0.000 1.718 285 H HN 0.287 nan 8.280 nan 0.000 0.540 286 V N 3.377 123.283 119.914 -0.012 0.000 2.483 286 V HA 0.254 4.379 4.120 0.009 0.000 0.295 286 V C -0.111 175.981 176.094 -0.003 0.000 1.035 286 V CA -0.659 61.626 62.300 -0.025 0.000 0.896 286 V CB 1.880 33.688 31.823 -0.024 0.000 0.986 286 V HN 0.417 nan 8.190 nan 0.000 0.447 287 V N 3.730 123.637 119.914 -0.011 0.000 2.495 287 V HA 0.889 5.014 4.120 0.009 0.000 0.298 287 V C 0.093 176.178 176.094 -0.014 0.000 1.031 287 V CA -0.534 61.761 62.300 -0.009 0.000 0.871 287 V CB 1.631 33.447 31.823 -0.011 0.000 0.988 287 V HN 0.989 nan 8.190 nan 0.000 0.432 288 A N 3.955 126.766 122.820 -0.015 0.000 2.374 288 A HA 0.846 5.171 4.320 0.009 0.000 0.305 288 A C -1.043 176.529 177.584 -0.020 0.000 1.053 288 A CA -0.562 51.463 52.037 -0.021 0.000 0.726 288 A CB 1.879 20.867 19.000 -0.020 0.000 1.229 288 A HN 0.648 nan 8.150 nan 0.000 0.431 289 V N 3.214 123.113 119.914 -0.026 0.000 2.350 289 V HA 0.432 4.557 4.120 0.009 0.000 0.276 289 V C 0.969 177.049 176.094 -0.023 0.000 1.028 289 V CA 0.017 62.304 62.300 -0.022 0.000 0.860 289 V CB 1.138 32.947 31.823 -0.023 0.000 0.990 289 V HN 1.113 nan 8.190 nan 0.000 0.453 290 T N 1.397 115.941 114.554 -0.017 0.000 2.698 290 T HA 0.137 4.492 4.350 0.009 0.000 0.295 290 T C 1.256 175.948 174.700 -0.013 0.000 1.007 290 T CA 0.152 62.243 62.100 -0.015 0.000 0.980 290 T CB 0.604 69.466 68.868 -0.011 0.000 1.036 290 T HN 0.813 nan 8.240 nan 0.000 0.526 291 E N 0.636 120.829 120.200 -0.010 0.000 2.153 291 E HA -0.170 4.186 4.350 0.009 0.000 0.194 291 E C 0.815 177.414 176.600 -0.003 0.000 0.988 291 E CA 1.240 57.636 56.400 -0.006 0.000 0.811 291 E CB -0.365 29.332 29.700 -0.005 0.000 0.746 291 E HN 0.827 nan 8.360 nan 0.000 0.466 292 D N 2.028 122.426 120.400 -0.003 0.000 2.690 292 D HA 0.019 4.665 4.640 0.009 0.000 0.236 292 D C 0.493 176.791 176.300 -0.002 0.000 1.218 292 D CA -0.336 53.663 54.000 -0.002 0.000 0.829 292 D CB -0.327 40.472 40.800 -0.002 0.000 1.009 292 D HN 0.271 nan 8.370 nan 0.000 0.482 293 L N -0.678 120.544 121.223 -0.002 0.000 3.858 293 L HA -0.276 4.070 4.340 0.009 0.000 0.425 293 L C -0.198 176.668 176.870 -0.005 0.000 1.177 293 L CA 0.620 55.458 54.840 -0.003 0.000 0.943 293 L CB -1.696 40.364 42.059 0.001 0.000 1.861 293 L HN 0.189 nan 8.230 nan 0.000 0.985 294 D N 0.220 120.616 120.400 -0.007 0.000 2.175 294 D HA 0.513 5.159 4.640 0.009 0.000 0.248 294 D C 0.130 176.424 176.300 -0.010 0.000 1.047 294 D CA -0.452 53.543 54.000 -0.008 0.000 0.883 294 D CB 0.996 41.791 40.800 -0.007 0.000 1.180 294 D HN 0.010 nan 8.370 nan 0.000 0.438 295 I N 3.197 123.761 120.570 -0.010 0.000 2.440 295 I HA 0.372 4.547 4.170 0.009 0.000 0.294 295 I C -0.277 175.834 176.117 -0.010 0.000 0.995 295 I CA -0.667 60.626 61.300 -0.012 0.000 1.306 295 I CB 1.251 39.243 38.000 -0.013 0.000 1.407 295 I HN 0.188 nan 8.210 nan 0.000 0.501 296 V N 4.538 124.446 119.914 -0.010 0.000 2.777 296 V HA 0.480 4.606 4.120 0.009 0.000 0.306 296 V C -0.383 175.710 176.094 -0.003 0.000 1.112 296 V CA -0.526 61.770 62.300 -0.006 0.000 0.917 296 V CB 2.262 34.081 31.823 -0.007 0.000 1.018 296 V HN 0.939 nan 8.190 nan 0.000 0.426 297 S N 4.970 120.674 115.700 0.006 0.000 2.588 297 S HA 0.908 5.384 4.470 0.009 0.000 0.275 297 S C -1.362 173.258 174.600 0.033 0.000 1.130 297 S CA -1.052 57.160 58.200 0.020 0.000 0.855 297 S CB 3.008 66.226 63.200 0.031 0.000 1.116 297 S HN 0.580 nan 8.310 nan 0.000 0.472 298 R N 0.611 121.130 120.500 0.031 0.000 2.533 298 R HA 0.694 5.039 4.340 0.009 0.000 0.288 298 R C -0.194 176.070 176.300 -0.060 0.000 1.039 298 R CA -0.339 55.762 56.100 0.002 0.000 0.909 298 R CB 1.657 31.946 30.300 -0.018 0.000 1.195 298 R HN 1.047 nan 8.270 nan 0.000 0.438 299 G N 0.911 109.604 108.800 -0.177 0.000 2.730 299 G HA2 0.753 4.719 3.960 0.009 0.000 0.289 299 G HA3 0.753 4.719 3.960 0.009 0.000 0.289 299 G C -1.253 173.378 174.900 -0.448 0.000 1.341 299 G CA -0.560 44.176 45.100 -0.606 0.000 0.932 299 G HN 0.386 nan 8.290 nan 0.000 0.481 300 R N -1.033 119.209 120.500 -0.431 0.000 2.740 300 R HA 0.660 5.006 4.340 0.009 0.000 0.273 300 R C -1.447 174.729 176.300 -0.206 0.000 0.998 300 R CA -0.482 55.452 56.100 -0.278 0.000 0.900 300 R CB 2.057 32.207 30.300 -0.250 0.000 1.223 300 R HN 0.539 nan 8.270 nan 0.000 0.466 301 T N 2.829 117.253 114.554 -0.216 0.000 2.841 301 T HA 0.561 4.916 4.350 0.009 0.000 0.283 301 T C -1.181 173.390 174.700 -0.216 0.000 1.000 301 T CA -0.290 61.763 62.100 -0.080 0.000 0.977 301 T CB 0.691 69.538 68.868 -0.035 0.000 0.979 301 T HN 0.276 nan 8.240 nan 0.000 0.446 302 F N 2.789 122.674 119.950 -0.108 0.000 2.541 302 F HA 0.482 5.014 4.527 0.009 0.000 0.331 302 F C -1.417 174.273 175.800 -0.184 0.000 1.057 302 F CA -2.348 55.528 58.000 -0.208 0.000 0.975 302 F CB 1.439 40.151 39.000 -0.481 0.000 1.246 302 F HN 0.319 nan 8.300 nan 0.000 0.484 303 P HA 0.042 nan 4.420 nan 0.000 0.257 303 P C -0.801 176.592 177.300 0.155 0.000 1.281 303 P CA 0.760 63.924 63.100 0.106 0.000 0.826 303 P CB 0.076 31.870 31.700 0.158 0.000 1.237 304 H N -3.102 116.076 119.070 0.179 0.000 2.990 304 H HA 0.512 5.074 4.556 0.009 0.000 0.336 304 H C -0.293 175.093 175.328 0.097 0.000 1.306 304 H CA -0.940 55.177 56.048 0.115 0.000 1.118 304 H CB 0.615 30.431 29.762 0.090 0.000 1.856 304 H HN -0.136 nan 8.280 nan 0.000 0.538 305 G N 0.256 109.163 108.800 0.178 0.000 2.664 305 G HA2 0.361 4.326 3.960 0.009 0.000 0.242 305 G HA3 0.361 4.326 3.960 0.009 0.000 0.242 305 G C -0.165 174.788 174.900 0.087 0.000 1.225 305 G CA -0.616 44.550 45.100 0.111 0.000 0.849 305 G HN 0.521 nan 8.290 nan 0.000 0.581 306 I N 1.479 122.065 120.570 0.027 0.000 2.328 306 I HA 0.178 4.354 4.170 0.009 0.000 0.287 306 I C 0.894 177.069 176.117 0.097 0.000 1.012 306 I CA -0.477 60.804 61.300 -0.032 0.000 1.195 306 I CB 1.346 39.334 38.000 -0.019 0.000 1.350 306 I HN 0.559 nan 8.210 nan 0.000 0.464 307 S N 5.116 120.842 115.700 0.044 0.000 2.600 307 S HA 0.139 4.615 4.470 0.009 0.000 0.265 307 S C 1.079 175.654 174.600 -0.041 0.000 1.325 307 S CA -0.508 57.706 58.200 0.023 0.000 1.002 307 S CB 1.359 64.545 63.200 -0.024 0.000 0.921 307 S HN 0.739 nan 8.310 nan 0.000 0.554 308 K N 0.242 120.497 120.400 -0.241 0.000 2.211 308 K HA -0.123 4.203 4.320 0.009 0.000 0.203 308 K C 1.535 178.057 176.600 -0.130 0.000 1.050 308 K CA 1.460 57.452 56.287 -0.492 0.000 0.945 308 K CB -0.193 31.904 32.500 -0.671 0.000 0.732 308 K HN 0.683 nan 8.250 nan 0.000 0.451 309 E N -0.350 119.770 120.200 -0.134 0.000 2.072 309 E HA -0.098 4.258 4.350 0.009 0.000 0.191 309 E C 1.884 178.506 176.600 0.037 0.000 0.985 309 E CA 1.603 57.947 56.400 -0.095 0.000 0.801 309 E CB -0.358 29.271 29.700 -0.118 0.000 0.750 309 E HN 0.213 nan 8.360 nan 0.000 0.452 310 T N 0.610 115.176 114.554 0.021 0.000 2.746 310 T HA -0.143 4.212 4.350 0.009 0.000 0.267 310 T C 1.952 176.722 174.700 0.116 0.000 1.039 310 T CA 1.353 63.476 62.100 0.038 0.000 1.142 310 T CB -0.413 68.408 68.868 -0.078 0.000 0.866 310 T HN 0.282 nan 8.240 nan 0.000 0.444 311 A N 0.259 123.172 122.820 0.155 0.000 1.940 311 A HA -0.120 4.205 4.320 0.009 0.000 0.219 311 A C 2.055 179.812 177.584 0.289 0.000 1.176 311 A CA 1.461 53.682 52.037 0.307 0.000 0.631 311 A CB -1.063 18.181 19.000 0.406 0.000 0.814 311 A HN 0.591 nan 8.150 nan 0.000 0.446 312 Y N 1.197 121.544 120.300 0.078 0.000 2.145 312 Y HA -0.250 4.306 4.550 0.009 0.000 0.286 312 Y C 3.207 179.205 175.900 0.163 0.000 1.145 312 Y CA 2.046 60.191 58.100 0.075 0.000 1.148 312 Y CB -0.084 38.279 38.460 -0.161 0.000 0.981 312 Y HN 0.500 nan 8.280 nan 0.000 0.507 313 S N -0.583 115.277 115.700 0.266 0.000 2.371 313 S HA -0.183 4.293 4.470 0.009 0.000 0.224 313 S C 1.813 176.538 174.600 0.208 0.000 1.029 313 S CA 1.210 59.539 58.200 0.216 0.000 0.978 313 S CB -0.450 62.845 63.200 0.159 0.000 0.833 313 S HN 0.348 nan 8.310 nan 0.000 0.466 314 E N 2.612 122.947 120.200 0.224 0.000 2.110 314 E HA -0.132 4.224 4.350 0.009 0.000 0.193 314 E C 2.120 178.825 176.600 0.175 0.000 0.988 314 E CA 1.600 58.140 56.400 0.233 0.000 0.804 314 E CB -0.549 29.358 29.700 0.345 0.000 0.745 314 E HN 0.716 nan 8.360 nan 0.000 0.458 315 S N -0.976 114.832 115.700 0.180 0.000 2.423 315 S HA -0.105 4.370 4.470 0.009 0.000 0.231 315 S C 2.088 176.743 174.600 0.092 0.000 1.014 315 S CA 1.031 59.303 58.200 0.120 0.000 0.965 315 S CB -0.442 62.834 63.200 0.128 0.000 0.785 315 S HN 0.125 nan 8.310 nan 0.000 0.495 316 V N 2.376 122.371 119.914 0.134 0.000 2.427 316 V HA -0.137 3.989 4.120 0.009 0.000 0.248 316 V C 2.588 178.723 176.094 0.068 0.000 1.051 316 V CA 1.835 64.193 62.300 0.097 0.000 1.048 316 V CB -0.652 31.263 31.823 0.153 0.000 0.666 316 V HN 0.506 nan 8.190 nan 0.000 0.456 317 K N 0.105 120.554 120.400 0.082 0.000 2.026 317 K HA -0.106 4.219 4.320 0.009 0.000 0.208 317 K C 2.139 178.758 176.600 0.032 0.000 1.048 317 K CA 1.382 57.703 56.287 0.057 0.000 0.929 317 K CB -0.386 32.153 32.500 0.065 0.000 0.713 317 K HN 0.323 nan 8.250 nan 0.000 0.439 318 L N 0.905 122.145 121.223 0.029 0.000 2.012 318 L HA -0.208 4.138 4.340 0.009 0.000 0.210 318 L C 2.532 179.402 176.870 -0.000 0.000 1.073 318 L CA 0.680 55.522 54.840 0.003 0.000 0.748 318 L CB -0.547 41.506 42.059 -0.010 0.000 0.891 318 L HN 0.195 nan 8.230 nan 0.000 0.431 319 L N -0.313 120.912 121.223 0.004 0.000 2.083 319 L HA -0.224 4.121 4.340 0.009 0.000 0.209 319 L C 2.467 179.335 176.870 -0.003 0.000 1.083 319 L CA 1.723 56.558 54.840 -0.007 0.000 0.752 319 L CB -0.610 41.436 42.059 -0.021 0.000 0.899 319 L HN 0.248 nan 8.230 nan 0.000 0.433 320 Q N -0.593 119.211 119.800 0.006 0.000 2.119 320 Q HA -0.221 4.125 4.340 0.009 0.000 0.201 320 Q C 2.266 178.268 176.000 0.004 0.000 0.972 320 Q CA 1.553 57.360 55.803 0.008 0.000 0.847 320 Q CB -0.157 28.591 28.738 0.018 0.000 0.903 320 Q HN 0.525 nan 8.270 nan 0.000 0.433 321 K N 0.941 121.343 120.400 0.003 0.000 2.057 321 K HA -0.154 4.172 4.320 0.009 0.000 0.207 321 K C 1.989 178.587 176.600 -0.004 0.000 1.049 321 K CA 1.021 57.307 56.287 -0.002 0.000 0.931 321 K CB -0.064 32.432 32.500 -0.007 0.000 0.714 321 K HN 0.158 nan 8.250 nan 0.000 0.440 322 I N 0.950 121.517 120.570 -0.005 0.000 2.127 322 I HA -0.316 3.860 4.170 0.009 0.000 0.241 322 I C 2.089 178.202 176.117 -0.005 0.000 1.075 322 I CA 0.907 62.204 61.300 -0.006 0.000 1.334 322 I CB -0.246 37.749 38.000 -0.008 0.000 1.040 322 I HN 0.143 nan 8.210 nan 0.000 0.405 323 L N 0.642 121.862 121.223 -0.005 0.000 2.187 323 L HA -0.229 4.117 4.340 0.009 0.000 0.213 323 L C 2.436 179.305 176.870 -0.001 0.000 1.100 323 L CA 1.731 56.569 54.840 -0.003 0.000 0.765 323 L CB -0.860 41.197 42.059 -0.002 0.000 0.904 323 L HN 0.344 nan 8.230 nan 0.000 0.437 324 E N -0.094 120.106 120.200 -0.001 0.000 2.033 324 E HA -0.177 4.178 4.350 0.009 0.000 0.189 324 E C 1.566 178.165 176.600 -0.002 0.000 0.979 324 E CA 0.915 57.315 56.400 -0.000 0.000 0.802 324 E CB -0.074 29.627 29.700 0.001 0.000 0.763 324 E HN 0.536 nan 8.360 nan 0.000 0.449 325 E N 0.417 120.616 120.200 -0.003 0.000 2.512 325 E HA -0.018 4.337 4.350 0.009 0.000 0.195 325 E C -0.456 176.141 176.600 -0.004 0.000 1.083 325 E CA 0.105 56.503 56.400 -0.004 0.000 0.873 325 E CB 0.253 29.950 29.700 -0.005 0.000 0.897 325 E HN 0.135 nan 8.360 nan 0.000 0.514 326 D N 0.215 120.613 120.400 -0.004 0.000 2.890 326 D HA -0.000 4.645 4.640 0.009 0.000 0.233 326 D C 0.146 176.444 176.300 -0.004 0.000 1.306 326 D CA -0.098 53.899 54.000 -0.004 0.000 0.929 326 D CB 1.280 42.076 40.800 -0.005 0.000 1.512 326 D HN 0.078 nan 8.370 nan 0.000 0.568 327 E N 1.965 122.163 120.200 -0.003 0.000 2.435 327 E HA 0.052 4.407 4.350 0.009 0.000 0.195 327 E C 0.253 176.851 176.600 -0.003 0.000 1.029 327 E CA 0.120 56.518 56.400 -0.002 0.000 0.865 327 E CB 0.447 30.146 29.700 -0.002 0.000 0.833 327 E HN 0.163 nan 8.360 nan 0.000 0.510 328 R N 1.676 122.173 120.500 -0.004 0.000 2.582 328 R HA 0.241 4.587 4.340 0.009 0.000 0.271 328 R C 0.048 176.344 176.300 -0.006 0.000 1.078 328 R CA -0.366 55.731 56.100 -0.005 0.000 1.127 328 R CB 0.742 31.039 30.300 -0.006 0.000 1.038 328 R HN -0.017 nan 8.270 nan 0.000 0.500 329 K N 1.333 121.729 120.400 -0.006 0.000 2.219 329 K HA 0.198 4.524 4.320 0.009 0.000 0.258 329 K C 0.092 176.684 176.600 -0.013 0.000 1.008 329 K CA -0.017 56.265 56.287 -0.007 0.000 0.928 329 K CB 0.564 33.061 32.500 -0.005 0.000 0.983 329 K HN 0.354 nan 8.250 nan 0.000 0.484 330 I N 1.740 122.299 120.570 -0.019 0.000 2.437 330 I HA 0.198 4.373 4.170 0.009 0.000 0.298 330 I C 1.339 177.429 176.117 -0.045 0.000 0.984 330 I CA -0.220 61.062 61.300 -0.031 0.000 1.214 330 I CB 1.670 39.650 38.000 -0.034 0.000 1.365 330 I HN 0.690 nan 8.210 nan 0.000 0.469 331 R N 4.378 124.846 120.500 -0.053 0.000 2.194 331 R HA 0.317 4.663 4.340 0.009 0.000 0.194 331 R C 0.126 176.361 176.300 -0.108 0.000 0.985 331 R CA 0.186 56.246 56.100 -0.067 0.000 1.104 331 R CB 0.693 30.971 30.300 -0.038 0.000 1.092 331 R HN 0.555 nan 8.270 nan 0.000 0.555 332 R N 0.333 120.779 120.500 -0.090 0.000 2.621 332 R HA 0.395 4.741 4.340 0.009 0.000 0.284 332 R C -1.641 174.612 176.300 -0.079 0.000 0.998 332 R CA -0.863 55.175 56.100 -0.104 0.000 0.895 332 R CB 2.304 32.563 30.300 -0.068 0.000 1.195 332 R HN 0.010 nan 8.270 nan 0.000 0.450 333 I N 0.563 121.084 120.570 -0.082 0.000 2.582 333 I HA 0.724 4.899 4.170 0.009 0.000 0.292 333 I C -0.708 175.401 176.117 -0.012 0.000 1.066 333 I CA -0.178 61.097 61.300 -0.042 0.000 1.053 333 I CB 2.318 40.296 38.000 -0.037 0.000 1.241 333 I HN 0.749 nan 8.210 nan 0.000 0.421 334 G N 4.861 113.660 108.800 -0.002 0.000 2.660 334 G HA2 0.636 4.601 3.960 0.009 0.000 0.290 334 G HA3 0.636 4.601 3.960 0.009 0.000 0.290 334 G C -2.186 172.718 174.900 0.006 0.000 1.432 334 G CA -0.509 44.603 45.100 0.020 0.000 0.807 334 G HN 0.653 nan 8.290 nan 0.000 0.485 335 V N -0.627 119.297 119.914 0.016 0.000 3.113 335 V HA 0.992 5.118 4.120 0.009 0.000 0.316 335 V C -0.668 175.355 176.094 -0.119 0.000 1.125 335 V CA -1.104 61.151 62.300 -0.075 0.000 1.026 335 V CB 2.223 34.015 31.823 -0.051 0.000 1.080 335 V HN 1.071 nan 8.190 nan 0.000 0.444 336 R N 2.419 122.716 120.500 -0.339 0.000 2.566 336 R HA 0.587 4.932 4.340 0.009 0.000 0.271 336 R C -2.342 173.675 176.300 -0.473 0.000 1.071 336 R CA -0.378 55.586 56.100 -0.227 0.000 0.915 336 R CB 1.670 31.913 30.300 -0.095 0.000 1.228 336 R HN 0.562 nan 8.270 nan 0.000 0.449 337 F N 2.104 122.120 119.950 0.110 0.000 2.532 337 F HA 0.668 5.200 4.527 0.008 0.000 0.321 337 F C 0.312 176.147 175.800 0.058 0.000 1.089 337 F CA -0.162 57.912 58.000 0.123 0.000 0.926 337 F CB 2.442 41.506 39.000 0.106 0.000 1.168 337 F HN 0.742 nan 8.300 nan 0.000 0.459 338 S N 0.105 115.875 115.700 0.116 0.000 2.790 338 S HA 0.562 5.038 4.470 0.009 0.000 0.292 338 S C -1.202 173.195 174.600 -0.338 0.000 1.197 338 S CA -1.347 56.663 58.200 -0.317 0.000 0.851 338 S CB 1.343 64.408 63.200 -0.225 0.000 1.217 338 S HN 0.600 nan 8.310 nan 0.000 0.526 339 K N 0.650 120.773 120.400 -0.462 0.000 4.007 339 K HA -0.139 4.187 4.320 0.009 0.000 0.279 339 K C -1.082 175.461 176.600 -0.096 0.000 0.919 339 K CA 0.332 56.482 56.287 -0.230 0.000 0.800 339 K CB -1.942 30.523 32.500 -0.059 0.000 1.572 339 K HN 0.387 nan 8.250 nan 0.000 0.443 340 F N 0.895 120.870 119.950 0.042 0.000 2.440 340 F HA 0.285 4.817 4.527 0.009 0.000 0.323 340 F C 1.816 177.632 175.800 0.027 0.000 1.192 340 F CA -0.918 57.098 58.000 0.027 0.000 1.252 340 F CB 0.240 39.247 39.000 0.011 0.000 1.214 340 F HN 0.047 nan 8.300 nan 0.000 0.578 341 I N 0.000 120.714 120.570 0.241 0.000 2.984 341 I HA 0.000 4.176 4.170 0.009 0.000 0.288 341 I CA 0.000 61.382 61.300 0.137 0.000 1.566 341 I CB 0.000 38.061 38.000 0.102 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494