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 2c22_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 IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 4.333 124.974 120.570 0.118 0.000 2.355 2 I HA 0.518 4.689 4.170 0.002 0.000 0.288 2 I C -0.923 175.310 176.117 0.194 0.000 0.999 2 I CA -0.952 60.463 61.300 0.192 0.000 1.163 2 I CB 1.798 39.889 38.000 0.153 0.000 1.316 2 I HN 0.349 nan 8.210 nan 0.000 0.454 3 V N 7.338 127.392 119.914 0.232 0.000 2.417 3 V HA 0.401 4.522 4.120 0.002 0.000 0.291 3 V C -0.303 175.938 176.094 0.244 0.000 1.024 3 V CA -0.637 61.802 62.300 0.231 0.000 0.861 3 V CB 2.292 34.262 31.823 0.244 0.000 0.985 3 V HN 0.487 nan 8.190 nan 0.000 0.436 4 L N 5.498 126.855 121.223 0.224 0.000 2.296 4 L HA 0.653 4.994 4.340 0.002 0.000 0.286 4 L C -1.067 175.928 176.870 0.208 0.000 1.023 4 L CA -0.298 54.651 54.840 0.181 0.000 0.812 4 L CB 1.179 43.305 42.059 0.111 0.000 1.223 4 L HN 0.623 nan 8.230 nan 0.000 0.421 5 F N 5.666 125.612 119.950 -0.007 0.000 2.469 5 F HA 0.723 5.251 4.527 0.003 0.000 0.332 5 F C -1.090 174.605 175.800 -0.176 0.000 1.103 5 F CA -0.592 57.312 58.000 -0.160 0.000 0.979 5 F CB 1.574 40.462 39.000 -0.187 0.000 1.137 5 F HN 0.143 nan 8.300 nan 0.000 0.463 6 V N 4.965 124.297 119.914 -0.970 0.000 2.680 6 V HA 0.432 4.553 4.120 0.002 0.000 0.309 6 V C -1.287 174.099 176.094 -1.181 0.000 1.052 6 V CA -0.701 61.140 62.300 -0.765 0.000 0.908 6 V CB 1.831 33.441 31.823 -0.355 0.000 1.001 6 V HN 0.717 nan 8.190 nan 0.000 0.431 7 D N 3.241 123.197 120.400 -0.741 0.000 2.616 7 D HA 0.321 4.962 4.640 0.002 0.000 0.238 7 D C -0.975 175.159 176.300 -0.276 0.000 1.354 7 D CA -0.384 53.208 54.000 -0.682 0.000 0.970 7 D CB 1.160 41.682 40.800 -0.462 0.000 1.369 7 D HN 0.146 nan 8.370 nan 0.000 0.585 8 F N 1.614 121.395 119.950 -0.282 0.000 2.578 8 F HA 0.176 4.705 4.527 0.002 0.000 0.376 8 F C 1.269 177.023 175.800 -0.077 0.000 1.085 8 F CA -0.619 57.274 58.000 -0.178 0.000 1.260 8 F CB 0.049 38.907 39.000 -0.236 0.000 1.095 8 F HN 0.121 nan 8.300 nan 0.000 0.573 9 D N 2.866 123.345 120.400 0.131 0.000 2.425 9 D HA -0.001 4.640 4.640 0.002 0.000 0.247 9 D C 0.498 176.686 176.300 -0.186 0.000 1.147 9 D CA 0.034 54.100 54.000 0.109 0.000 0.879 9 D CB -0.030 40.920 40.800 0.251 0.000 1.179 9 D HN 0.637 nan 8.370 nan 0.000 0.456 10 Y N 0.276 120.554 120.300 -0.036 0.000 2.922 10 Y HA -0.371 4.180 4.550 0.001 0.000 0.220 10 Y C 0.880 176.753 175.900 -0.046 0.000 1.086 10 Y CA -0.400 57.603 58.100 -0.162 0.000 0.937 10 Y CB -2.316 35.881 38.460 -0.439 0.000 1.125 10 Y HN 0.298 nan 8.280 nan 0.000 0.514 11 F N 1.373 121.191 119.950 -0.221 0.000 2.037 11 F HA -0.391 4.137 4.527 0.002 0.000 0.296 11 F C 2.215 177.954 175.800 -0.101 0.000 1.132 11 F CA 2.376 60.293 58.000 -0.138 0.000 1.211 11 F CB -0.848 38.167 39.000 0.026 0.000 0.951 11 F HN 0.372 nan 8.300 nan 0.000 0.503 12 Y N 0.174 120.122 120.300 -0.586 0.000 2.128 12 Y HA -0.171 4.381 4.550 0.002 0.000 0.284 12 Y C 2.669 178.147 175.900 -0.703 0.000 1.154 12 Y CA 0.872 58.319 58.100 -1.088 0.000 1.149 12 Y CB -1.859 36.049 38.460 -0.920 0.000 0.976 12 Y HN 0.203 nan 8.280 nan 0.000 0.505 13 A N -0.248 122.478 122.820 -0.158 0.000 1.877 13 A HA -0.247 4.074 4.320 0.002 0.000 0.216 13 A C 2.294 179.869 177.584 -0.015 0.000 1.186 13 A CA 1.732 53.761 52.037 -0.014 0.000 0.620 13 A CB -0.907 18.179 19.000 0.143 0.000 0.822 13 A HN 0.508 nan 8.150 nan 0.000 0.443 14 Q N -0.345 119.340 119.800 -0.192 0.000 2.181 14 Q HA -0.129 4.212 4.340 0.002 0.000 0.205 14 Q C 1.953 177.819 176.000 -0.222 0.000 0.980 14 Q CA 1.692 57.298 55.803 -0.329 0.000 0.862 14 Q CB -0.166 28.040 28.738 -0.887 0.000 0.905 14 Q HN 0.461 nan 8.270 nan 0.000 0.429 15 V N 1.044 120.765 119.914 -0.322 0.000 2.379 15 V HA -0.199 3.922 4.120 0.002 0.000 0.245 15 V C 2.140 178.192 176.094 -0.071 0.000 1.044 15 V CA 1.619 63.782 62.300 -0.228 0.000 1.036 15 V CB -0.391 31.251 31.823 -0.302 0.000 0.664 15 V HN 0.330 nan 8.190 nan 0.000 0.453 16 E N 0.125 120.300 120.200 -0.041 0.000 2.118 16 E HA -0.232 4.119 4.350 0.002 0.000 0.195 16 E C 2.161 178.773 176.600 0.018 0.000 0.992 16 E CA 1.281 57.701 56.400 0.033 0.000 0.804 16 E CB -0.134 29.593 29.700 0.046 0.000 0.741 16 E HN 0.706 nan 8.360 nan 0.000 0.458 17 E N 0.315 120.524 120.200 0.014 0.000 2.015 17 E HA -0.115 4.236 4.350 0.002 0.000 0.191 17 E C 2.301 178.910 176.600 0.014 0.000 0.991 17 E CA 1.004 57.422 56.400 0.030 0.000 0.802 17 E CB -0.088 29.653 29.700 0.069 0.000 0.759 17 E HN -0.002 nan 8.360 nan 0.000 0.447 18 V N 1.382 121.292 119.914 -0.006 0.000 2.317 18 V HA -0.270 3.851 4.120 0.002 0.000 0.251 18 V C 2.193 178.284 176.094 -0.004 0.000 1.065 18 V CA 1.528 63.822 62.300 -0.011 0.000 1.049 18 V CB -0.345 31.459 31.823 -0.032 0.000 0.651 18 V HN 0.220 nan 8.190 nan 0.000 0.450 19 L N -0.435 120.787 121.223 -0.003 0.000 2.465 19 L HA 0.076 4.417 4.340 0.002 0.000 0.224 19 L C 1.172 178.046 176.870 0.007 0.000 1.145 19 L CA 1.447 56.288 54.840 0.001 0.000 0.834 19 L CB -0.719 41.342 42.059 0.003 0.000 0.944 19 L HN 0.534 nan 8.230 nan 0.000 0.451 20 N N -0.691 118.016 118.700 0.012 0.000 2.785 20 N HA 0.107 4.848 4.740 0.002 0.000 0.224 20 N C -2.151 173.370 175.510 0.018 0.000 1.448 20 N CA -0.669 52.390 53.050 0.014 0.000 0.748 20 N CB 1.043 39.541 38.487 0.018 0.000 1.385 20 N HN -0.190 nan 8.380 nan 0.000 0.538 21 P HA -0.193 nan 4.420 nan 0.000 0.223 21 P C 1.232 178.545 177.300 0.022 0.000 1.140 21 P CA 1.126 64.239 63.100 0.021 0.000 0.783 21 P CB 0.136 31.846 31.700 0.017 0.000 0.759 22 S N -1.234 114.478 115.700 0.019 0.000 2.555 22 S HA -0.019 4.452 4.470 0.002 0.000 0.230 22 S C 1.861 176.473 174.600 0.020 0.000 0.978 22 S CA 0.261 58.472 58.200 0.018 0.000 0.934 22 S CB -1.224 61.986 63.200 0.016 0.000 0.766 22 S HN 0.125 nan 8.310 nan 0.000 0.533 23 L N 0.259 121.495 121.223 0.022 0.000 2.270 23 L HA 0.164 4.505 4.340 0.002 0.000 0.210 23 L C 0.960 177.844 176.870 0.023 0.000 1.104 23 L CA 0.333 55.186 54.840 0.021 0.000 0.804 23 L CB -0.339 41.734 42.059 0.023 0.000 0.937 23 L HN 0.192 nan 8.230 nan 0.000 0.450 24 K N 0.477 120.897 120.400 0.033 0.000 2.561 24 K HA 0.079 4.400 4.320 0.002 0.000 0.280 24 K C 1.130 177.747 176.600 0.028 0.000 0.975 24 K CA 0.757 57.068 56.287 0.041 0.000 1.024 24 K CB 0.185 32.714 32.500 0.048 0.000 0.883 24 K HN 0.283 nan 8.250 nan 0.000 0.496 25 G N 2.176 110.991 108.800 0.025 0.000 2.336 25 G HA2 -0.292 3.669 3.960 0.002 0.000 0.233 25 G HA3 -0.292 3.669 3.960 0.002 0.000 0.233 25 G C -0.089 174.820 174.900 0.016 0.000 1.053 25 G CA 0.014 45.127 45.100 0.021 0.000 0.625 25 G HN 0.527 nan 8.290 nan 0.000 0.511 26 K N 1.344 121.749 120.400 0.008 0.000 2.087 26 K HA 0.536 4.857 4.320 0.002 0.000 0.255 26 K C -2.722 173.866 176.600 -0.021 0.000 0.988 26 K CA -1.958 54.329 56.287 -0.000 0.000 0.915 26 K CB 1.258 33.757 32.500 -0.002 0.000 1.043 26 K HN 0.013 nan 8.250 nan 0.000 0.457 27 P HA 0.080 nan 4.420 nan 0.000 0.276 27 P C -1.175 176.051 177.300 -0.124 0.000 1.243 27 P CA -0.226 62.838 63.100 -0.060 0.000 0.768 27 P CB 0.713 32.386 31.700 -0.044 0.000 0.856 28 V N 5.234 125.065 119.914 -0.138 0.000 2.487 28 V HA 0.380 4.501 4.120 0.002 0.000 0.298 28 V C -0.104 175.876 176.094 -0.189 0.000 1.028 28 V CA -0.606 61.602 62.300 -0.153 0.000 0.860 28 V CB 2.260 34.040 31.823 -0.072 0.000 0.991 28 V HN 0.190 nan 8.190 nan 0.000 0.427 29 V N 5.282 125.034 119.914 -0.270 0.000 2.483 29 V HA 0.449 4.570 4.120 0.002 0.000 0.297 29 V C -0.264 175.781 176.094 -0.081 0.000 1.027 29 V CA -0.708 61.459 62.300 -0.222 0.000 0.855 29 V CB 1.971 33.549 31.823 -0.407 0.000 0.995 29 V HN 0.583 nan 8.190 nan 0.000 0.424 30 V N 4.056 123.960 119.914 -0.016 0.000 2.364 30 V HA 0.365 4.486 4.120 0.002 0.000 0.272 30 V C 0.146 176.260 176.094 0.034 0.000 1.036 30 V CA -0.202 62.130 62.300 0.054 0.000 0.880 30 V CB 1.037 32.909 31.823 0.082 0.000 0.991 30 V HN 1.021 nan 8.190 nan 0.000 0.460 31 C N 4.390 123.690 119.300 0.000 0.000 2.470 31 C HA 0.754 5.215 4.460 0.002 0.000 0.341 31 C C 0.178 175.017 174.990 -0.253 0.000 1.190 31 C CA -0.793 58.080 59.018 -0.241 0.000 1.904 31 C CB 1.666 29.007 27.740 -0.666 0.000 2.354 31 C HN 0.590 nan 8.230 nan 0.000 0.509 32 V N 2.148 121.862 119.914 -0.333 0.000 2.325 32 V HA 0.319 4.440 4.120 0.002 0.000 0.280 32 V C -0.836 175.100 176.094 -0.264 0.000 1.016 32 V CA -0.116 62.093 62.300 -0.151 0.000 0.818 32 V CB 0.013 31.811 31.823 -0.042 0.000 1.019 32 V HN 0.680 nan 8.190 nan 0.000 0.434 33 F N 2.769 122.725 119.950 0.011 0.000 2.445 33 F HA 0.253 4.782 4.527 0.002 0.000 0.359 33 F C 1.723 177.493 175.800 -0.051 0.000 1.101 33 F CA -0.054 57.926 58.000 -0.033 0.000 1.177 33 F CB 1.592 40.577 39.000 -0.025 0.000 1.110 33 F HN 0.569 nan 8.300 nan 0.000 0.522 34 S N 1.473 117.190 115.700 0.029 0.000 2.496 34 S HA 0.184 4.655 4.470 0.002 0.000 0.224 34 S C 1.693 176.284 174.600 -0.014 0.000 0.996 34 S CA 0.289 58.478 58.200 -0.019 0.000 0.927 34 S CB -0.327 62.816 63.200 -0.096 0.000 0.774 34 S HN 1.249 nan 8.310 nan 0.000 0.524 35 G N 1.873 110.665 108.800 -0.013 0.000 2.153 35 G HA2 -0.294 3.667 3.960 0.002 0.000 0.252 35 G HA3 -0.294 3.667 3.960 0.002 0.000 0.252 35 G C 0.763 175.648 174.900 -0.025 0.000 0.994 35 G CA 0.377 45.475 45.100 -0.003 0.000 0.698 35 G HN 0.559 nan 8.290 nan 0.000 0.521 36 R N -0.802 119.617 120.500 -0.134 0.000 2.310 36 R HA 0.432 4.773 4.340 0.002 0.000 0.202 36 R C 0.426 176.804 176.300 0.130 0.000 0.933 36 R CA 1.167 57.240 56.100 -0.044 0.000 1.054 36 R CB -0.004 30.249 30.300 -0.079 0.000 0.985 36 R HN 1.086 nan 8.270 nan 0.000 0.489 37 F N -4.240 115.739 119.950 0.048 0.000 2.746 37 F HA 0.066 4.593 4.527 0.002 0.000 0.319 37 F C 0.479 176.310 175.800 0.050 0.000 1.091 37 F CA -1.394 56.629 58.000 0.038 0.000 0.957 37 F CB 0.258 39.274 39.000 0.026 0.000 1.256 37 F HN -0.222 nan 8.300 nan 0.000 0.477 38 E N 0.535 120.895 120.200 0.267 0.000 2.914 38 E HA -0.353 3.998 4.350 0.002 0.000 0.218 38 E C -0.033 176.647 176.600 0.133 0.000 0.897 38 E CA 2.778 59.276 56.400 0.162 0.000 1.465 38 E CB -0.259 29.551 29.700 0.184 0.000 1.468 38 E HN 0.771 nan 8.360 nan 0.000 0.462 39 D N 0.140 120.669 120.400 0.214 0.000 3.008 39 D HA 0.120 4.761 4.640 0.002 0.000 0.312 39 D C -0.740 175.554 176.300 -0.010 0.000 1.361 39 D CA 0.143 54.266 54.000 0.205 0.000 0.858 39 D CB 0.405 41.317 40.800 0.187 0.000 1.098 39 D HN 0.114 nan 8.370 nan 0.000 0.482 40 S N -0.649 114.779 115.700 -0.453 0.000 2.584 40 S HA 0.769 5.240 4.470 0.002 0.000 0.273 40 S C 0.725 175.130 174.600 -0.324 0.000 1.311 40 S CA -0.151 57.536 58.200 -0.855 0.000 1.034 40 S CB 2.347 64.597 63.200 -1.584 0.000 0.939 40 S HN 0.371 nan 8.310 nan 0.000 0.513 41 G N 0.375 109.031 108.800 -0.240 0.000 2.325 41 G HA2 0.542 4.503 3.960 0.002 0.000 0.285 41 G HA3 0.542 4.503 3.960 0.002 0.000 0.285 41 G C -0.962 173.853 174.900 -0.141 0.000 1.303 41 G CA -0.290 44.701 45.100 -0.182 0.000 0.970 41 G HN 1.641 nan 8.290 nan 0.000 0.490 42 A N -1.574 121.157 122.820 -0.149 0.000 2.532 42 A HA 0.892 5.213 4.320 0.002 0.000 0.290 42 A C -0.652 176.868 177.584 -0.107 0.000 1.143 42 A CA -0.240 51.739 52.037 -0.095 0.000 0.728 42 A CB 1.690 20.658 19.000 -0.054 0.000 1.317 42 A HN 1.820 nan 8.150 nan 0.000 0.414 43 V N 1.473 121.355 119.914 -0.053 0.000 2.406 43 V HA 0.445 4.566 4.120 0.002 0.000 0.272 43 V C 1.329 177.409 176.094 -0.023 0.000 1.043 43 V CA 0.478 62.757 62.300 -0.035 0.000 0.915 43 V CB 0.663 32.484 31.823 -0.005 0.000 0.988 43 V HN 1.195 nan 8.190 nan 0.000 0.466 44 A N 4.078 126.897 122.820 -0.002 0.000 1.898 44 A HA 0.222 4.543 4.320 0.002 0.000 0.214 44 A C 1.100 178.657 177.584 -0.046 0.000 1.183 44 A CA 1.643 53.694 52.037 0.022 0.000 0.622 44 A CB 0.147 19.243 19.000 0.160 0.000 0.824 44 A HN 0.787 nan 8.150 nan 0.000 0.444 45 T N -4.008 110.523 114.554 -0.039 0.000 2.686 45 T HA 0.539 4.890 4.350 0.002 0.000 0.308 45 T C -1.800 172.865 174.700 -0.059 0.000 1.667 45 T CA 0.165 62.221 62.100 -0.073 0.000 0.987 45 T CB 0.906 69.692 68.868 -0.136 0.000 1.652 45 T HN 1.360 nan 8.240 nan 0.000 0.496 46 A N 1.821 124.594 122.820 -0.080 0.000 2.609 46 A HA 0.793 5.114 4.320 0.002 0.000 0.291 46 A C -0.906 176.562 177.584 -0.193 0.000 1.096 46 A CA -0.781 51.191 52.037 -0.108 0.000 0.684 46 A CB 1.296 20.239 19.000 -0.096 0.000 1.282 46 A HN 1.028 nan 8.150 nan 0.000 0.412 47 N N -0.305 118.233 118.700 -0.271 0.000 2.408 47 N HA 0.267 5.008 4.740 0.002 0.000 0.260 47 N C 0.428 175.612 175.510 -0.543 0.000 1.242 47 N CA -0.100 52.560 53.050 -0.649 0.000 0.959 47 N CB -0.164 37.954 38.487 -0.616 0.000 1.201 47 N HN 0.644 nan 8.380 nan 0.000 0.511 48 Y N -0.758 119.264 120.300 -0.463 0.000 2.193 48 Y HA -0.196 4.355 4.550 0.002 0.000 0.285 48 Y C 1.717 177.516 175.900 -0.168 0.000 1.166 48 Y CA 1.443 59.386 58.100 -0.262 0.000 1.181 48 Y CB -0.222 38.085 38.460 -0.256 0.000 0.976 48 Y HN 0.592 nan 8.280 nan 0.000 0.520 49 E N -0.144 120.040 120.200 -0.025 0.000 2.396 49 E HA -0.155 4.196 4.350 0.002 0.000 0.200 49 E C 1.845 178.519 176.600 0.124 0.000 1.023 49 E CA 0.930 57.355 56.400 0.041 0.000 0.857 49 E CB -0.101 29.612 29.700 0.022 0.000 0.775 49 E HN 0.530 nan 8.360 nan 0.000 0.525 50 A N 0.025 122.873 122.820 0.046 0.000 1.999 50 A HA 0.129 4.450 4.320 0.002 0.000 0.200 50 A C 1.799 179.450 177.584 0.112 0.000 1.363 50 A CA -0.107 51.994 52.037 0.106 0.000 0.844 50 A CB 0.227 19.212 19.000 -0.025 0.000 0.954 50 A HN -0.033 nan 8.150 nan 0.000 0.481 51 R N 0.672 121.181 120.500 0.015 0.000 2.152 51 R HA -0.089 4.252 4.340 0.002 0.000 0.232 51 R C 1.649 177.945 176.300 -0.007 0.000 1.117 51 R CA 1.403 57.512 56.100 0.015 0.000 0.981 51 R CB -0.270 30.037 30.300 0.013 0.000 0.870 51 R HN 0.449 nan 8.270 nan 0.000 0.451 52 K N -0.181 120.164 120.400 -0.092 0.000 2.280 52 K HA -0.099 4.222 4.320 0.002 0.000 0.202 52 K C 0.990 177.351 176.600 -0.399 0.000 1.047 52 K CA 1.081 57.194 56.287 -0.290 0.000 0.942 52 K CB 0.019 32.249 32.500 -0.451 0.000 0.739 52 K HN 0.142 nan 8.250 nan 0.000 0.457 53 F N -0.398 119.557 119.950 0.007 0.000 2.645 53 F HA 0.208 4.737 4.527 0.002 0.000 0.300 53 F C 1.350 177.157 175.800 0.013 0.000 1.115 53 F CA 0.098 58.104 58.000 0.010 0.000 1.355 53 F CB 0.852 39.858 39.000 0.011 0.000 1.026 53 F HN 0.118 nan 8.300 nan 0.000 0.536 54 G N -0.130 108.738 108.800 0.113 0.000 2.195 54 G HA2 -0.263 3.698 3.960 0.002 0.000 0.246 54 G HA3 -0.263 3.698 3.960 0.002 0.000 0.246 54 G C 0.075 175.021 174.900 0.076 0.000 0.984 54 G CA -0.077 45.072 45.100 0.082 0.000 0.633 54 G HN 0.094 nan 8.290 nan 0.000 0.525 55 V N 2.967 122.937 119.914 0.094 0.000 2.397 55 V HA 0.510 4.631 4.120 0.002 0.000 0.262 55 V C 0.678 176.791 176.094 0.031 0.000 1.047 55 V CA 1.069 63.410 62.300 0.069 0.000 1.003 55 V CB 0.468 32.337 31.823 0.077 0.000 1.037 55 V HN 0.742 nan 8.190 nan 0.000 0.480 56 K N 3.932 124.345 120.400 0.021 0.000 2.430 56 K HA 0.885 5.206 4.320 0.002 0.000 0.268 56 K C -0.456 176.141 176.600 -0.006 0.000 1.043 56 K CA -0.956 55.332 56.287 0.001 0.000 0.899 56 K CB 1.788 34.291 32.500 0.005 0.000 1.472 56 K HN 0.437 nan 8.250 nan 0.000 0.451 57 A N -0.005 122.802 122.820 -0.020 0.000 2.567 57 A HA 0.403 4.724 4.320 0.002 0.000 0.240 57 A C 1.226 178.801 177.584 -0.015 0.000 1.053 57 A CA 1.244 53.265 52.037 -0.027 0.000 0.755 57 A CB -1.273 17.700 19.000 -0.044 0.000 0.978 57 A HN 1.415 nan 8.150 nan 0.000 0.507 58 G N 1.225 110.017 108.800 -0.014 0.000 2.279 58 G HA2 -0.223 3.738 3.960 0.002 0.000 0.223 58 G HA3 -0.223 3.738 3.960 0.002 0.000 0.223 58 G C 0.470 175.368 174.900 -0.004 0.000 1.015 58 G CA 0.189 45.284 45.100 -0.009 0.000 0.621 58 G HN 1.910 nan 8.290 nan 0.000 0.506 59 I N -0.023 120.548 120.570 0.003 0.000 2.764 59 I HA 0.670 4.841 4.170 0.002 0.000 0.294 59 I C -2.279 173.843 176.117 0.008 0.000 1.045 59 I CA -2.328 58.979 61.300 0.012 0.000 1.340 59 I CB 1.039 39.054 38.000 0.025 0.000 1.436 59 I HN -0.096 nan 8.210 nan 0.000 0.567 60 P HA 0.204 nan 4.420 nan 0.000 0.269 60 P C 0.695 178.004 177.300 0.014 0.000 1.209 60 P CA -0.028 63.079 63.100 0.011 0.000 0.776 60 P CB 0.751 32.473 31.700 0.037 0.000 0.876 61 I N 1.788 122.348 120.570 -0.017 0.000 2.286 61 I HA -0.230 3.941 4.170 0.002 0.000 0.248 61 I C 2.059 178.181 176.117 0.009 0.000 1.115 61 I CA 1.335 62.625 61.300 -0.017 0.000 1.392 61 I CB -0.348 37.588 38.000 -0.107 0.000 1.065 61 I HN 0.183 nan 8.210 nan 0.000 0.418 62 V N 0.695 120.632 119.914 0.039 0.000 2.287 62 V HA -0.260 3.861 4.120 0.002 0.000 0.248 62 V C 2.542 178.660 176.094 0.039 0.000 1.053 62 V CA 1.789 64.122 62.300 0.055 0.000 1.027 62 V CB -0.589 31.304 31.823 0.117 0.000 0.646 62 V HN 0.395 nan 8.190 nan 0.000 0.447 63 E N 0.292 120.521 120.200 0.048 0.000 2.085 63 E HA -0.209 4.142 4.350 0.002 0.000 0.194 63 E C 2.345 178.982 176.600 0.061 0.000 0.994 63 E CA 1.596 58.025 56.400 0.047 0.000 0.801 63 E CB -0.671 29.056 29.700 0.046 0.000 0.743 63 E HN 0.587 nan 8.360 nan 0.000 0.453 64 A N 1.344 124.214 122.820 0.083 0.000 1.933 64 A HA -0.197 4.124 4.320 0.002 0.000 0.218 64 A C 2.082 179.762 177.584 0.160 0.000 1.175 64 A CA 1.620 53.746 52.037 0.149 0.000 0.628 64 A CB -0.348 18.797 19.000 0.240 0.000 0.814 64 A HN 0.124 nan 8.150 nan 0.000 0.444 65 K N -0.341 120.086 120.400 0.045 0.000 2.211 65 K HA -0.075 4.246 4.320 0.002 0.000 0.203 65 K C 1.941 178.549 176.600 0.014 0.000 1.050 65 K CA 1.204 57.472 56.287 -0.032 0.000 0.945 65 K CB -0.081 32.317 32.500 -0.169 0.000 0.732 65 K HN 0.440 nan 8.250 nan 0.000 0.451 66 K N 0.473 120.887 120.400 0.023 0.000 2.057 66 K HA -0.077 4.244 4.320 0.002 0.000 0.206 66 K C 2.023 178.635 176.600 0.020 0.000 1.050 66 K CA 1.109 57.406 56.287 0.017 0.000 0.935 66 K CB -0.038 32.474 32.500 0.020 0.000 0.715 66 K HN 0.071 nan 8.250 nan 0.000 0.439 67 I N 0.650 121.242 120.570 0.038 0.000 2.193 67 I HA -0.173 3.999 4.170 0.002 0.000 0.240 67 I C 0.932 177.039 176.117 -0.016 0.000 1.084 67 I CA 1.061 62.375 61.300 0.024 0.000 1.365 67 I CB 0.195 38.233 38.000 0.063 0.000 1.064 67 I HN -0.005 nan 8.210 nan 0.000 0.410 68 L N 2.034 123.283 121.223 0.043 0.000 2.637 68 L HA 0.265 4.606 4.340 0.002 0.000 0.241 68 L C -1.568 175.382 176.870 0.133 0.000 1.398 68 L CA -1.106 53.751 54.840 0.027 0.000 0.895 68 L CB 0.561 42.634 42.059 0.023 0.000 1.183 68 L HN -0.029 nan 8.230 nan 0.000 0.497 69 P HA -0.184 nan 4.420 nan 0.000 0.218 69 P C 0.511 177.881 177.300 0.117 0.000 1.146 69 P CA 1.396 64.537 63.100 0.067 0.000 0.813 69 P CB 0.320 32.029 31.700 0.016 0.000 0.778 70 N N -0.577 118.180 118.700 0.095 0.000 2.280 70 N HA 0.141 4.882 4.740 0.002 0.000 0.192 70 N C 0.881 176.460 175.510 0.114 0.000 1.109 70 N CA 0.017 53.122 53.050 0.091 0.000 0.855 70 N CB 0.139 38.645 38.487 0.031 0.000 0.974 70 N HN 0.136 nan 8.380 nan 0.000 0.482 71 A N 0.714 123.624 122.820 0.150 0.000 2.429 71 A HA 0.239 4.560 4.320 0.002 0.000 0.242 71 A C 0.473 178.043 177.584 -0.023 0.000 1.088 71 A CA -0.105 51.920 52.037 -0.021 0.000 0.784 71 A CB 0.436 19.302 19.000 -0.222 0.000 1.038 71 A HN -0.006 nan 8.150 nan 0.000 0.501 72 V N 1.610 121.437 119.914 -0.144 0.000 2.432 72 V HA 0.217 4.338 4.120 0.002 0.000 0.271 72 V C -0.991 174.981 176.094 -0.204 0.000 1.046 72 V CA 0.242 62.511 62.300 -0.051 0.000 0.945 72 V CB -0.181 31.626 31.823 -0.028 0.000 0.992 72 V HN 0.621 nan 8.190 nan 0.000 0.471 73 Y N 5.669 126.022 120.300 0.088 0.000 2.356 73 Y HA 0.624 5.175 4.550 0.002 0.000 0.334 73 Y C 0.074 176.082 175.900 0.180 0.000 0.958 73 Y CA -0.612 57.570 58.100 0.136 0.000 1.196 73 Y CB 1.192 39.762 38.460 0.184 0.000 1.137 73 Y HN 0.423 nan 8.280 nan 0.000 0.485 74 L N 6.241 127.613 121.223 0.248 0.000 2.334 74 L HA 0.599 4.940 4.340 0.002 0.000 0.276 74 L C -2.417 174.648 176.870 0.325 0.000 1.014 74 L CA -2.381 52.603 54.840 0.240 0.000 0.815 74 L CB 2.131 44.278 42.059 0.146 0.000 1.268 74 L HN 0.349 nan 8.230 nan 0.000 0.428 75 P HA 0.059 nan 4.420 nan 0.000 0.275 75 P C -0.692 176.759 177.300 0.252 0.000 1.227 75 P CA -0.500 62.853 63.100 0.422 0.000 0.781 75 P CB 1.099 32.987 31.700 0.314 0.000 0.906 76 M N 4.009 123.745 119.600 0.226 0.000 2.268 76 M HA 0.046 4.527 4.480 0.002 0.000 0.349 76 M C 0.301 176.649 176.300 0.079 0.000 1.485 76 M CA 0.463 55.901 55.300 0.230 0.000 1.094 76 M CB -0.039 32.693 32.600 0.219 0.000 1.843 76 M HN 0.241 nan 8.290 nan 0.000 0.460 77 R N 3.960 124.383 120.500 -0.128 0.000 3.050 77 R HA 0.101 4.442 4.340 0.002 0.000 0.275 77 R C 0.651 176.340 176.300 -1.018 0.000 1.373 77 R CA -0.425 55.381 56.100 -0.489 0.000 1.612 77 R CB 0.533 30.558 30.300 -0.458 0.000 1.218 77 R HN 0.652 nan 8.270 nan 0.000 0.621 78 K N 1.680 121.782 120.400 -0.497 0.000 2.034 78 K HA -0.248 4.073 4.320 0.002 0.000 0.214 78 K C 1.399 177.810 176.600 -0.316 0.000 1.051 78 K CA 1.882 57.965 56.287 -0.339 0.000 0.931 78 K CB 0.131 32.592 32.500 -0.065 0.000 0.715 78 K HN 0.381 nan 8.250 nan 0.000 0.446 79 E N -0.657 119.406 120.200 -0.228 0.000 2.097 79 E HA -0.198 4.153 4.350 0.002 0.000 0.196 79 E C 1.833 178.327 176.600 -0.177 0.000 1.000 79 E CA 1.699 58.017 56.400 -0.136 0.000 0.804 79 E CB 0.007 29.657 29.700 -0.083 0.000 0.740 79 E HN 0.159 nan 8.360 nan 0.000 0.454 80 V N 0.381 120.093 119.914 -0.336 0.000 2.270 80 V HA -0.263 3.858 4.120 0.002 0.000 0.245 80 V C 2.018 177.991 176.094 -0.202 0.000 1.043 80 V CA 1.834 63.959 62.300 -0.292 0.000 1.014 80 V CB -0.781 30.813 31.823 -0.381 0.000 0.645 80 V HN 0.291 nan 8.190 nan 0.000 0.447 81 Y N 0.508 120.725 120.300 -0.138 0.000 2.224 81 Y HA -0.229 4.323 4.550 0.002 0.000 0.289 81 Y C 2.615 178.618 175.900 0.173 0.000 1.146 81 Y CA 1.309 59.344 58.100 -0.109 0.000 1.182 81 Y CB -1.188 37.059 38.460 -0.356 0.000 0.983 81 Y HN 0.266 nan 8.280 nan 0.000 0.524 82 Q N 0.554 120.465 119.800 0.185 0.000 2.084 82 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 82 Q C 2.054 178.148 176.000 0.157 0.000 0.978 82 Q CA 1.917 57.835 55.803 0.190 0.000 0.844 82 Q CB -0.215 28.582 28.738 0.097 0.000 0.898 82 Q HN 0.577 nan 8.270 nan 0.000 0.426 83 Q N -1.107 118.750 119.800 0.094 0.000 2.083 83 Q HA -0.087 4.254 4.340 0.002 0.000 0.198 83 Q C 2.112 178.175 176.000 0.105 0.000 0.969 83 Q CA 1.513 57.360 55.803 0.074 0.000 0.838 83 Q CB 0.076 28.831 28.738 0.029 0.000 0.900 83 Q HN 0.272 nan 8.270 nan 0.000 0.436 84 V N 0.613 120.615 119.914 0.146 0.000 2.392 84 V HA -0.273 3.848 4.120 0.002 0.000 0.249 84 V C 2.370 178.587 176.094 0.204 0.000 1.059 84 V CA 1.954 64.351 62.300 0.161 0.000 1.051 84 V CB -0.648 31.287 31.823 0.187 0.000 0.658 84 V HN 0.361 nan 8.190 nan 0.000 0.455 85 S N -0.421 115.485 115.700 0.343 0.000 2.356 85 S HA -0.210 4.261 4.470 0.002 0.000 0.223 85 S C 2.254 176.940 174.600 0.144 0.000 1.032 85 S CA 2.052 60.406 58.200 0.256 0.000 1.005 85 S CB -0.320 63.046 63.200 0.278 0.000 0.867 85 S HN 0.586 nan 8.310 nan 0.000 0.449 86 S N 1.284 117.057 115.700 0.121 0.000 2.383 86 S HA -0.033 4.438 4.470 0.002 0.000 0.229 86 S C 2.006 176.637 174.600 0.053 0.000 1.030 86 S CA 1.031 59.278 58.200 0.077 0.000 1.002 86 S CB -0.314 62.923 63.200 0.062 0.000 0.829 86 S HN 0.523 nan 8.310 nan 0.000 0.467 87 R N 0.512 121.038 120.500 0.043 0.000 2.075 87 R HA 0.035 4.376 4.340 0.002 0.000 0.232 87 R C 2.204 178.505 176.300 0.002 0.000 1.126 87 R CA 1.224 57.335 56.100 0.019 0.000 0.963 87 R CB -0.509 29.797 30.300 0.011 0.000 0.858 87 R HN 0.427 nan 8.270 nan 0.000 0.435 88 I N 0.575 121.127 120.570 -0.029 0.000 2.252 88 I HA -0.267 3.904 4.170 0.002 0.000 0.245 88 I C 2.328 178.450 176.117 0.009 0.000 1.102 88 I CA 1.012 62.261 61.300 -0.083 0.000 1.385 88 I CB -0.257 37.552 38.000 -0.318 0.000 1.064 88 I HN 0.114 nan 8.210 nan 0.000 0.414 89 M N 0.523 120.161 119.600 0.064 0.000 2.108 89 M HA -0.183 4.298 4.480 0.002 0.000 0.261 89 M C 1.980 178.317 176.300 0.060 0.000 1.066 89 M CA 1.649 56.996 55.300 0.078 0.000 1.107 89 M CB -1.661 30.985 32.600 0.076 0.000 1.356 89 M HN 0.275 nan 8.290 nan 0.000 0.406 90 N N 0.645 119.374 118.700 0.049 0.000 2.205 90 N HA -0.121 4.620 4.740 0.002 0.000 0.186 90 N C 1.890 177.436 175.510 0.060 0.000 1.015 90 N CA 0.929 54.007 53.050 0.046 0.000 0.862 90 N CB -0.399 38.108 38.487 0.034 0.000 0.986 90 N HN 0.388 nan 8.380 nan 0.000 0.429 91 L N 0.605 121.864 121.223 0.060 0.000 2.109 91 L HA -0.027 4.314 4.340 0.002 0.000 0.207 91 L C 1.993 178.963 176.870 0.166 0.000 1.086 91 L CA 0.744 55.641 54.840 0.094 0.000 0.760 91 L CB -0.115 41.978 42.059 0.056 0.000 0.910 91 L HN 0.117 nan 8.230 nan 0.000 0.437 92 L N -0.560 120.730 121.223 0.112 0.000 2.093 92 L HA -0.201 4.140 4.340 0.002 0.000 0.208 92 L C 2.537 179.512 176.870 0.175 0.000 1.085 92 L CA 0.871 55.786 54.840 0.125 0.000 0.755 92 L CB -0.459 41.633 42.059 0.055 0.000 0.904 92 L HN 0.239 nan 8.230 nan 0.000 0.435 93 R N 0.174 120.746 120.500 0.120 0.000 2.377 93 R HA -0.160 4.181 4.340 0.002 0.000 0.207 93 R C 1.397 177.751 176.300 0.090 0.000 1.075 93 R CA 0.772 56.929 56.100 0.095 0.000 1.035 93 R CB 0.067 30.406 30.300 0.065 0.000 0.857 93 R HN 0.416 nan 8.270 nan 0.000 0.475 94 E N -1.758 118.515 120.200 0.123 0.000 2.476 94 E HA -0.027 4.324 4.350 0.002 0.000 0.199 94 E C 0.235 176.793 176.600 -0.070 0.000 1.021 94 E CA 0.103 56.516 56.400 0.021 0.000 0.907 94 E CB 0.465 30.154 29.700 -0.020 0.000 0.974 94 E HN 0.321 nan 8.360 nan 0.000 0.489 95 Y N -0.640 119.671 120.300 0.018 0.000 2.478 95 Y HA 0.283 4.834 4.550 0.002 0.000 0.261 95 Y C 0.497 176.414 175.900 0.029 0.000 1.127 95 Y CA 0.008 58.121 58.100 0.022 0.000 1.288 95 Y CB 1.293 39.766 38.460 0.021 0.000 1.084 95 Y HN -0.179 nan 8.280 nan 0.000 0.530 96 S N -1.165 114.625 115.700 0.150 0.000 2.586 96 S HA 0.267 4.738 4.470 0.002 0.000 0.277 96 S C -0.356 174.291 174.600 0.078 0.000 1.131 96 S CA -0.633 57.629 58.200 0.103 0.000 0.848 96 S CB 0.760 64.031 63.200 0.118 0.000 1.091 96 S HN 0.124 nan 8.310 nan 0.000 0.453 97 E N 1.828 122.063 120.200 0.059 0.000 2.216 97 E HA 0.242 4.593 4.350 0.002 0.000 0.192 97 E C -0.109 176.522 176.600 0.052 0.000 0.973 97 E CA 0.453 56.882 56.400 0.047 0.000 0.851 97 E CB 0.043 29.763 29.700 0.033 0.000 0.804 97 E HN 0.460 nan 8.360 nan 0.000 0.477 98 K N 1.370 121.805 120.400 0.058 0.000 2.127 98 K HA 0.290 4.611 4.320 0.002 0.000 0.261 98 K C -0.712 175.937 176.600 0.081 0.000 1.129 98 K CA -0.068 56.256 56.287 0.061 0.000 0.993 98 K CB 0.180 32.714 32.500 0.056 0.000 1.410 98 K HN 0.121 nan 8.250 nan 0.000 0.380 99 I N 1.146 121.764 120.570 0.079 0.000 2.545 99 I HA 0.214 4.385 4.170 0.002 0.000 0.292 99 I C -1.137 175.039 176.117 0.099 0.000 1.040 99 I CA -0.629 60.729 61.300 0.097 0.000 1.068 99 I CB 1.664 39.715 38.000 0.085 0.000 1.251 99 I HN 0.463 nan 8.210 nan 0.000 0.424 100 E N 8.167 128.452 120.200 0.142 0.000 2.182 100 E HA 0.364 4.715 4.350 0.002 0.000 0.258 100 E C -1.273 175.428 176.600 0.170 0.000 0.879 100 E CA -0.643 55.846 56.400 0.148 0.000 0.754 100 E CB 1.259 31.055 29.700 0.160 0.000 1.162 100 E HN 0.616 nan 8.360 nan 0.000 0.419 101 I N 5.163 125.795 120.570 0.103 0.000 2.260 101 I HA 0.106 4.277 4.170 0.002 0.000 0.297 101 I C 1.256 177.420 176.117 0.079 0.000 1.143 101 I CA -0.104 61.234 61.300 0.063 0.000 1.271 101 I CB 0.702 38.725 38.000 0.038 0.000 1.461 101 I HN 0.676 nan 8.210 nan 0.000 0.530 102 A N 4.734 127.630 122.820 0.126 0.000 1.972 102 A HA -0.054 4.267 4.320 0.002 0.000 0.219 102 A C 1.176 178.798 177.584 0.063 0.000 1.169 102 A CA 1.577 53.705 52.037 0.151 0.000 0.635 102 A CB -0.083 19.111 19.000 0.323 0.000 0.810 102 A HN 0.698 nan 8.150 nan 0.000 0.446 103 S N -3.199 112.496 115.700 -0.008 0.000 2.727 103 S HA 0.442 4.913 4.470 0.002 0.000 0.278 103 S C 0.509 175.064 174.600 -0.075 0.000 1.186 103 S CA 0.063 58.246 58.200 -0.028 0.000 0.836 103 S CB 0.114 63.288 63.200 -0.043 0.000 1.186 103 S HN 0.369 nan 8.310 nan 0.000 0.499 104 I N 1.136 121.689 120.570 -0.029 0.000 2.657 104 I HA -0.095 4.076 4.170 0.002 0.000 0.261 104 I C 0.649 176.634 176.117 -0.220 0.000 1.212 104 I CA 2.107 63.408 61.300 0.003 0.000 1.453 104 I CB -0.140 37.981 38.000 0.202 0.000 1.092 104 I HN 0.799 nan 8.210 nan 0.000 0.452 105 D N -0.905 119.226 120.400 -0.449 0.000 2.651 105 D HA 0.138 4.779 4.640 0.002 0.000 0.280 105 D C -0.161 175.392 176.300 -1.245 0.000 1.496 105 D CA -0.226 53.125 54.000 -1.081 0.000 0.792 105 D CB -0.042 40.194 40.800 -0.939 0.000 1.144 105 D HN 0.289 nan 8.370 nan 0.000 0.470 106 E N -0.066 119.682 120.200 -0.754 0.000 2.317 106 E HA 0.774 5.125 4.350 0.002 0.000 0.270 106 E C -1.456 174.850 176.600 -0.490 0.000 0.885 106 E CA -1.107 54.887 56.400 -0.676 0.000 0.760 106 E CB 2.475 32.011 29.700 -0.274 0.000 1.227 106 E HN 0.261 nan 8.360 nan 0.000 0.434 107 A N 2.191 124.658 122.820 -0.588 0.000 2.555 107 A HA 0.543 4.864 4.320 0.002 0.000 0.297 107 A C -2.100 175.320 177.584 -0.273 0.000 1.060 107 A CA -0.625 51.252 52.037 -0.268 0.000 0.710 107 A CB 0.664 19.561 19.000 -0.171 0.000 1.282 107 A HN 0.527 nan 8.150 nan 0.000 0.399 108 Y N 1.430 121.793 120.300 0.105 0.000 2.352 108 Y HA 0.647 5.198 4.550 0.002 0.000 0.339 108 Y C 0.059 176.020 175.900 0.101 0.000 0.992 108 Y CA -0.575 57.631 58.100 0.177 0.000 1.100 108 Y CB 1.799 40.377 38.460 0.196 0.000 1.192 108 Y HN 0.551 nan 8.280 nan 0.000 0.458 109 L N 3.508 124.874 121.223 0.238 0.000 2.341 109 L HA 0.369 4.710 4.340 0.002 0.000 0.278 109 L C -0.648 176.325 176.870 0.172 0.000 1.005 109 L CA -0.857 54.084 54.840 0.167 0.000 0.818 109 L CB 1.699 43.829 42.059 0.118 0.000 1.259 109 L HN 0.589 nan 8.230 nan 0.000 0.418 110 D N 4.646 125.128 120.400 0.138 0.000 2.380 110 D HA 0.233 4.874 4.640 0.002 0.000 0.230 110 D C 0.335 176.698 176.300 0.105 0.000 1.154 110 D CA -0.288 53.782 54.000 0.117 0.000 0.859 110 D CB 1.076 41.927 40.800 0.085 0.000 1.045 110 D HN 0.534 nan 8.370 nan 0.000 0.495 111 I N 0.879 121.517 120.570 0.113 0.000 3.736 111 I HA 0.209 4.380 4.170 0.002 0.000 0.338 111 I C 0.773 176.940 176.117 0.083 0.000 1.558 111 I CA -0.578 60.783 61.300 0.103 0.000 1.147 111 I CB 0.425 38.497 38.000 0.120 0.000 1.275 111 I HN -0.047 nan 8.210 nan 0.000 0.454 112 S N 1.147 116.889 115.700 0.069 0.000 2.423 112 S HA -0.066 4.405 4.470 0.002 0.000 0.231 112 S C 1.046 175.665 174.600 0.033 0.000 1.014 112 S CA 1.193 59.421 58.200 0.047 0.000 0.965 112 S CB -0.159 63.066 63.200 0.041 0.000 0.785 112 S HN 0.581 nan 8.310 nan 0.000 0.495 113 D N 0.461 120.883 120.400 0.037 0.000 2.358 113 D HA 0.155 4.796 4.640 0.002 0.000 0.224 113 D C 0.933 177.252 176.300 0.031 0.000 1.123 113 D CA 0.236 54.252 54.000 0.028 0.000 0.833 113 D CB 0.327 41.142 40.800 0.024 0.000 0.946 113 D HN 0.304 nan 8.370 nan 0.000 0.505 114 K N -0.180 120.246 120.400 0.043 0.000 2.440 114 K HA 0.235 4.556 4.320 0.002 0.000 0.207 114 K C 0.230 176.860 176.600 0.050 0.000 1.112 114 K CA 0.045 56.361 56.287 0.048 0.000 1.036 114 K CB 2.489 35.030 32.500 0.069 0.000 0.935 114 K HN -0.096 nan 8.250 nan 0.000 0.564 115 V N 0.895 120.835 119.914 0.043 0.000 3.187 115 V HA 0.390 4.511 4.120 0.002 0.000 0.303 115 V C -1.696 174.405 176.094 0.012 0.000 1.529 115 V CA -1.154 61.169 62.300 0.039 0.000 1.042 115 V CB 2.740 34.602 31.823 0.065 0.000 1.089 115 V HN 0.300 nan 8.190 nan 0.000 0.471 116 R N 0.852 121.350 120.500 -0.004 0.000 2.643 116 R HA 0.666 5.007 4.340 0.002 0.000 0.269 116 R C -1.251 175.005 176.300 -0.073 0.000 1.037 116 R CA -0.036 56.037 56.100 -0.044 0.000 0.894 116 R CB 1.924 32.206 30.300 -0.031 0.000 1.238 116 R HN 0.999 nan 8.270 nan 0.000 0.459 117 D N 0.225 120.528 120.400 -0.162 0.000 11.041 117 D HA -0.287 4.354 4.640 0.002 0.000 0.359 117 D C -0.698 175.504 176.300 -0.163 0.000 3.108 117 D CA 0.758 54.632 54.000 -0.210 0.000 2.632 117 D CB -0.169 40.583 40.800 -0.081 0.000 1.139 117 D HN 0.633 nan 8.370 nan 0.000 0.931 118 Y N 0.874 121.203 120.300 0.049 0.000 2.574 118 Y HA 0.054 4.605 4.550 0.001 0.000 0.294 118 Y C 2.638 178.592 175.900 0.091 0.000 1.142 118 Y CA 1.058 59.202 58.100 0.073 0.000 1.314 118 Y CB -0.424 38.077 38.460 0.068 0.000 0.991 118 Y HN 0.419 nan 8.280 nan 0.000 0.555 119 R N 0.643 121.245 120.500 0.169 0.000 2.073 119 R HA -0.168 4.173 4.340 0.002 0.000 0.234 119 R C 1.775 178.168 176.300 0.156 0.000 1.134 119 R CA 1.889 58.064 56.100 0.124 0.000 0.952 119 R CB -0.035 30.300 30.300 0.059 0.000 0.850 119 R HN 0.422 nan 8.270 nan 0.000 0.433 120 E N -0.394 119.881 120.200 0.124 0.000 2.208 120 E HA -0.105 4.246 4.350 0.002 0.000 0.193 120 E C 1.842 178.535 176.600 0.154 0.000 0.988 120 E CA 0.755 57.228 56.400 0.122 0.000 0.828 120 E CB 0.014 29.764 29.700 0.082 0.000 0.763 120 E HN 0.386 nan 8.360 nan 0.000 0.478 121 A N 1.049 123.981 122.820 0.187 0.000 1.877 121 A HA -0.218 4.103 4.320 0.002 0.000 0.216 121 A C 2.003 179.701 177.584 0.190 0.000 1.186 121 A CA 1.227 53.382 52.037 0.198 0.000 0.620 121 A CB -0.811 18.355 19.000 0.275 0.000 0.822 121 A HN 0.345 nan 8.150 nan 0.000 0.443 122 Y N 1.427 121.790 120.300 0.105 0.000 2.128 122 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 122 Y C 2.338 178.271 175.900 0.055 0.000 1.154 122 Y CA 2.337 60.479 58.100 0.070 0.000 1.149 122 Y CB -0.204 38.295 38.460 0.066 0.000 0.976 122 Y HN 0.354 nan 8.280 nan 0.000 0.505 123 N N 0.173 119.026 118.700 0.255 0.000 2.120 123 N HA -0.189 4.552 4.740 0.002 0.000 0.188 123 N C 1.783 177.344 175.510 0.085 0.000 1.024 123 N CA 1.413 54.559 53.050 0.161 0.000 0.852 123 N CB -0.812 37.763 38.487 0.148 0.000 1.003 123 N HN 0.375 nan 8.380 nan 0.000 0.424 124 L N 0.831 122.111 121.223 0.095 0.000 2.191 124 L HA 0.017 4.358 4.340 0.002 0.000 0.212 124 L C 1.936 178.796 176.870 -0.017 0.000 1.103 124 L CA 1.378 56.272 54.840 0.091 0.000 0.769 124 L CB -0.885 41.250 42.059 0.127 0.000 0.908 124 L HN 0.157 nan 8.230 nan 0.000 0.438 125 G N -0.628 108.136 108.800 -0.060 0.000 2.434 125 G HA2 -0.206 3.755 3.960 0.002 0.000 0.214 125 G HA3 -0.206 3.755 3.960 0.002 0.000 0.214 125 G C 1.526 176.324 174.900 -0.171 0.000 1.202 125 G CA 0.829 45.838 45.100 -0.153 0.000 0.788 125 G HN 0.389 nan 8.290 nan 0.000 0.539 126 L N 0.300 121.425 121.223 -0.163 0.000 2.187 126 L HA -0.083 4.258 4.340 0.002 0.000 0.213 126 L C 2.827 179.658 176.870 -0.064 0.000 1.100 126 L CA 1.069 55.843 54.840 -0.111 0.000 0.765 126 L CB -0.426 41.599 42.059 -0.057 0.000 0.904 126 L HN 0.339 nan 8.230 nan 0.000 0.437 127 E N 0.426 120.603 120.200 -0.038 0.000 2.031 127 E HA -0.204 4.148 4.350 0.002 0.000 0.193 127 E C 2.319 178.860 176.600 -0.098 0.000 0.994 127 E CA 1.217 57.623 56.400 0.010 0.000 0.800 127 E CB -0.046 29.734 29.700 0.134 0.000 0.752 127 E HN 0.469 nan 8.360 nan 0.000 0.447 128 I N 1.051 121.441 120.570 -0.300 0.000 2.142 128 I HA -0.294 3.877 4.170 0.002 0.000 0.240 128 I C 2.424 178.401 176.117 -0.234 0.000 1.078 128 I CA 1.236 62.252 61.300 -0.473 0.000 1.343 128 I CB -0.285 37.387 38.000 -0.547 0.000 1.046 128 I HN 0.043 nan 8.210 nan 0.000 0.405 129 K N 0.687 120.984 120.400 -0.172 0.000 2.044 129 K HA -0.205 4.116 4.320 0.002 0.000 0.210 129 K C 2.016 178.567 176.600 -0.082 0.000 1.049 129 K CA 1.648 57.865 56.287 -0.116 0.000 0.927 129 K CB -0.203 32.236 32.500 -0.101 0.000 0.713 129 K HN 0.295 nan 8.250 nan 0.000 0.443 130 N N 0.785 119.448 118.700 -0.062 0.000 2.120 130 N HA -0.165 4.576 4.740 0.002 0.000 0.188 130 N C 1.725 177.221 175.510 -0.023 0.000 1.024 130 N CA 1.166 54.199 53.050 -0.029 0.000 0.852 130 N CB -0.045 38.438 38.487 -0.006 0.000 1.003 130 N HN 0.047 nan 8.380 nan 0.000 0.424 131 K N 1.445 121.831 120.400 -0.023 0.000 2.026 131 K HA 0.052 4.373 4.320 0.002 0.000 0.208 131 K C 2.014 178.598 176.600 -0.028 0.000 1.048 131 K CA 0.820 57.110 56.287 0.005 0.000 0.929 131 K CB -0.360 32.176 32.500 0.059 0.000 0.713 131 K HN 0.140 nan 8.250 nan 0.000 0.439 132 I N 0.270 120.796 120.570 -0.073 0.000 2.286 132 I HA -0.247 3.924 4.170 0.002 0.000 0.248 132 I C 2.054 178.120 176.117 -0.086 0.000 1.115 132 I CA 0.667 61.905 61.300 -0.103 0.000 1.392 132 I CB -0.270 37.634 38.000 -0.160 0.000 1.065 132 I HN 0.145 nan 8.210 nan 0.000 0.418 133 L N 0.783 121.968 121.223 -0.064 0.000 2.201 133 L HA -0.156 4.185 4.340 0.002 0.000 0.212 133 L C 2.250 179.103 176.870 -0.029 0.000 1.105 133 L CA 1.799 56.612 54.840 -0.045 0.000 0.775 133 L CB -0.516 41.526 42.059 -0.029 0.000 0.913 133 L HN 0.191 nan 8.230 nan 0.000 0.440 134 E N -0.763 119.424 120.200 -0.022 0.000 2.033 134 E HA -0.160 4.191 4.350 0.002 0.000 0.189 134 E C 2.047 178.639 176.600 -0.012 0.000 0.979 134 E CA 1.133 57.527 56.400 -0.010 0.000 0.802 134 E CB -0.043 29.657 29.700 0.000 0.000 0.763 134 E HN 0.434 nan 8.360 nan 0.000 0.449 135 K N 0.136 120.526 120.400 -0.016 0.000 2.167 135 K HA -0.027 4.294 4.320 0.002 0.000 0.203 135 K C 1.416 178.000 176.600 -0.026 0.000 1.052 135 K CA 0.780 57.058 56.287 -0.015 0.000 0.956 135 K CB 0.318 32.813 32.500 -0.009 0.000 0.735 135 K HN -0.012 nan 8.250 nan 0.000 0.451 136 E N -0.020 120.154 120.200 -0.044 0.000 2.572 136 E HA 0.089 4.440 4.350 0.002 0.000 0.220 136 E C -0.380 176.190 176.600 -0.051 0.000 0.945 136 E CA 0.070 56.439 56.400 -0.052 0.000 1.070 136 E CB 0.897 30.547 29.700 -0.084 0.000 1.090 136 E HN 0.096 nan 8.360 nan 0.000 0.506 137 K N 0.856 121.228 120.400 -0.046 0.000 3.129 137 K HA -0.150 4.171 4.320 0.002 0.000 0.273 137 K C -0.186 176.384 176.600 -0.050 0.000 1.123 137 K CA 0.512 56.778 56.287 -0.036 0.000 0.800 137 K CB -1.069 31.418 32.500 -0.022 0.000 1.238 137 K HN 0.124 nan 8.250 nan 0.000 0.492 138 I N 1.492 122.014 120.570 -0.080 0.000 2.441 138 I HA 0.147 4.318 4.170 0.002 0.000 0.295 138 I C 1.118 177.182 176.117 -0.088 0.000 0.994 138 I CA -0.358 60.881 61.300 -0.102 0.000 1.144 138 I CB 1.833 39.737 38.000 -0.160 0.000 1.314 138 I HN 0.098 nan 8.210 nan 0.000 0.445 139 T N 3.693 118.215 114.554 -0.052 0.000 2.882 139 T HA 0.694 5.045 4.350 0.002 0.000 0.287 139 T C -0.183 174.524 174.700 0.012 0.000 0.992 139 T CA -0.594 61.502 62.100 -0.007 0.000 1.076 139 T CB 1.772 70.674 68.868 0.056 0.000 0.961 139 T HN 0.512 nan 8.240 nan 0.000 0.490 140 V N -0.454 119.473 119.914 0.020 0.000 3.130 140 V HA 0.888 5.009 4.120 0.002 0.000 0.310 140 V C -0.614 175.491 176.094 0.018 0.000 1.158 140 V CA -0.849 61.487 62.300 0.059 0.000 1.029 140 V CB 1.896 33.771 31.823 0.086 0.000 1.057 140 V HN 1.031 nan 8.190 nan 0.000 0.436 141 T N 1.734 116.287 114.554 -0.002 0.000 2.856 141 T HA 0.742 5.093 4.350 0.002 0.000 0.283 141 T C -0.675 173.987 174.700 -0.063 0.000 1.008 141 T CA -0.374 61.716 62.100 -0.016 0.000 0.997 141 T CB 1.599 70.481 68.868 0.023 0.000 0.992 141 T HN 0.789 nan 8.240 nan 0.000 0.454 142 V N 1.789 121.671 119.914 -0.053 0.000 2.628 142 V HA 0.869 4.990 4.120 0.002 0.000 0.306 142 V C 0.438 176.546 176.094 0.023 0.000 1.045 142 V CA -0.635 61.632 62.300 -0.055 0.000 0.905 142 V CB 2.040 33.800 31.823 -0.104 0.000 0.997 142 V HN 1.050 nan 8.190 nan 0.000 0.436 143 G N 3.715 112.579 108.800 0.107 0.000 2.617 143 G HA2 0.804 4.765 3.960 0.002 0.000 0.306 143 G HA3 0.804 4.765 3.960 0.002 0.000 0.306 143 G C -1.435 173.550 174.900 0.141 0.000 1.360 143 G CA -0.455 44.732 45.100 0.145 0.000 0.983 143 G HN 0.569 nan 8.290 nan 0.000 0.496 144 I N 1.152 121.774 120.570 0.087 0.000 2.569 144 I HA 0.665 4.836 4.170 0.002 0.000 0.290 144 I C -0.034 176.080 176.117 -0.004 0.000 1.088 144 I CA -0.484 60.868 61.300 0.087 0.000 1.047 144 I CB 2.384 40.438 38.000 0.090 0.000 1.237 144 I HN 0.613 nan 8.210 nan 0.000 0.421 145 S N 3.227 118.978 115.700 0.086 0.000 2.714 145 S HA 0.307 4.778 4.470 0.002 0.000 0.280 145 S C 0.215 174.974 174.600 0.267 0.000 1.200 145 S CA -0.521 57.713 58.200 0.057 0.000 0.900 145 S CB 1.160 64.431 63.200 0.118 0.000 1.235 145 S HN 0.722 nan 8.310 nan 0.000 0.512 146 K N 0.337 120.916 120.400 0.297 0.000 2.167 146 K HA 0.083 4.404 4.320 0.002 0.000 0.203 146 K C 0.397 177.156 176.600 0.264 0.000 1.052 146 K CA 1.168 57.638 56.287 0.304 0.000 0.956 146 K CB -0.553 32.113 32.500 0.276 0.000 0.735 146 K HN 0.514 nan 8.250 nan 0.000 0.451 147 N N -0.404 118.483 118.700 0.312 0.000 2.629 147 N HA 0.178 4.919 4.740 0.002 0.000 0.279 147 N C -0.243 175.394 175.510 0.212 0.000 1.344 147 N CA -1.099 52.098 53.050 0.246 0.000 0.789 147 N CB 1.239 39.921 38.487 0.325 0.000 1.508 147 N HN -0.238 nan 8.380 nan 0.000 0.516 148 K N -0.446 120.051 120.400 0.162 0.000 2.063 148 K HA -0.100 4.221 4.320 0.002 0.000 0.208 148 K C 1.420 178.023 176.600 0.005 0.000 1.048 148 K CA 1.620 57.923 56.287 0.027 0.000 0.928 148 K CB -0.486 31.797 32.500 -0.361 0.000 0.713 148 K HN 0.316 nan 8.250 nan 0.000 0.442 149 V N 0.979 120.811 119.914 -0.136 0.000 2.295 149 V HA -0.236 3.885 4.120 0.002 0.000 0.246 149 V C 2.016 177.941 176.094 -0.282 0.000 1.049 149 V CA 1.816 63.889 62.300 -0.378 0.000 1.024 149 V CB -0.561 30.764 31.823 -0.830 0.000 0.648 149 V HN 0.226 nan 8.190 nan 0.000 0.447 150 F N 0.203 120.129 119.950 -0.040 0.000 2.325 150 F HA -0.041 4.487 4.527 0.000 0.000 0.299 150 F C 2.423 178.208 175.800 -0.025 0.000 1.090 150 F CA 0.722 58.700 58.000 -0.036 0.000 1.392 150 F CB -0.421 38.574 39.000 -0.009 0.000 1.053 150 F HN 0.115 nan 8.300 nan 0.000 0.521 151 A N 0.260 123.182 122.820 0.171 0.000 1.898 151 A HA -0.212 4.109 4.320 0.002 0.000 0.216 151 A C 2.194 179.773 177.584 -0.009 0.000 1.181 151 A CA 1.700 53.823 52.037 0.143 0.000 0.620 151 A CB -0.598 18.553 19.000 0.251 0.000 0.819 151 A HN 0.318 nan 8.150 nan 0.000 0.442 152 K N -0.269 119.967 120.400 -0.273 0.000 2.001 152 K HA -0.072 4.249 4.320 0.002 0.000 0.208 152 K C 1.869 178.350 176.600 -0.198 0.000 1.048 152 K CA 1.514 57.409 56.287 -0.654 0.000 0.932 152 K CB -0.334 31.745 32.500 -0.701 0.000 0.715 152 K HN 0.457 nan 8.250 nan 0.000 0.437 153 I N 1.311 121.829 120.570 -0.086 0.000 2.151 153 I HA -0.341 3.830 4.170 0.002 0.000 0.243 153 I C 2.505 178.640 176.117 0.029 0.000 1.080 153 I CA 1.369 62.668 61.300 -0.002 0.000 1.339 153 I CB -0.430 37.612 38.000 0.071 0.000 1.039 153 I HN 0.320 nan 8.210 nan 0.000 0.409 154 A N 0.770 123.621 122.820 0.050 0.000 1.873 154 A HA -0.286 4.035 4.320 0.002 0.000 0.218 154 A C 2.566 180.190 177.584 0.066 0.000 1.193 154 A CA 2.377 54.445 52.037 0.052 0.000 0.629 154 A CB -1.123 17.910 19.000 0.055 0.000 0.826 154 A HN 0.466 nan 8.150 nan 0.000 0.447 155 A N -0.321 122.567 122.820 0.113 0.000 1.873 155 A HA -0.278 4.043 4.320 0.002 0.000 0.218 155 A C 1.863 179.507 177.584 0.101 0.000 1.193 155 A CA 2.123 54.251 52.037 0.151 0.000 0.629 155 A CB -0.856 18.357 19.000 0.355 0.000 0.826 155 A HN 0.511 nan 8.150 nan 0.000 0.447 156 D N -0.495 119.955 120.400 0.083 0.000 2.133 156 D HA -0.176 4.465 4.640 0.002 0.000 0.195 156 D C 1.941 178.264 176.300 0.038 0.000 0.997 156 D CA 1.621 55.655 54.000 0.057 0.000 0.840 156 D CB -0.300 40.519 40.800 0.032 0.000 0.947 156 D HN 0.530 nan 8.370 nan 0.000 0.452 157 M N -0.228 119.391 119.600 0.031 0.000 2.460 157 M HA -0.047 4.434 4.480 0.002 0.000 0.263 157 M C 1.782 178.091 176.300 0.014 0.000 1.071 157 M CA 0.732 56.043 55.300 0.017 0.000 1.096 157 M CB 0.218 32.826 32.600 0.013 0.000 1.408 157 M HN -0.061 nan 8.290 nan 0.000 0.463 158 A N -0.198 122.636 122.820 0.025 0.000 2.348 158 A HA 0.141 4.462 4.320 0.002 0.000 0.224 158 A C 0.605 178.194 177.584 0.009 0.000 1.227 158 A CA -0.156 51.891 52.037 0.017 0.000 0.885 158 A CB 0.061 19.075 19.000 0.024 0.000 0.933 158 A HN 0.245 nan 8.150 nan 0.000 0.506 159 K N 1.564 121.975 120.400 0.019 0.000 2.319 159 K HA 0.294 4.615 4.320 0.002 0.000 0.265 159 K C -2.240 174.325 176.600 -0.059 0.000 1.000 159 K CA -1.109 55.188 56.287 0.018 0.000 0.943 159 K CB 0.354 32.896 32.500 0.070 0.000 0.950 159 K HN 0.283 nan 8.250 nan 0.000 0.485 160 P HA 0.079 nan 4.420 nan 0.000 0.284 160 P C -0.604 176.704 177.300 0.013 0.000 1.287 160 P CA -0.522 62.558 63.100 -0.032 0.000 0.824 160 P CB 0.355 31.893 31.700 -0.269 0.000 1.180 161 N N -1.262 117.491 118.700 0.088 0.000 2.701 161 N HA -0.167 4.574 4.740 0.002 0.000 0.257 161 N C -0.047 175.471 175.510 0.013 0.000 0.969 161 N CA 1.225 54.310 53.050 0.057 0.000 0.786 161 N CB -1.246 37.283 38.487 0.071 0.000 0.917 161 N HN 0.736 nan 8.380 nan 0.000 0.541 162 G N -0.505 108.298 108.800 0.005 0.000 3.013 162 G HA2 0.773 4.734 3.960 0.002 0.000 0.278 162 G HA3 0.773 4.734 3.960 0.002 0.000 0.278 162 G C -0.902 173.978 174.900 -0.034 0.000 1.353 162 G CA -0.506 44.587 45.100 -0.011 0.000 1.043 162 G HN 0.541 nan 8.290 nan 0.000 0.523 163 I N -0.781 119.762 120.570 -0.044 0.000 2.722 163 I HA 0.686 4.857 4.170 0.002 0.000 0.292 163 I C -1.354 174.751 176.117 -0.021 0.000 1.267 163 I CA -0.848 60.395 61.300 -0.095 0.000 1.036 163 I CB 2.160 40.000 38.000 -0.267 0.000 1.281 163 I HN 0.595 nan 8.210 nan 0.000 0.423 164 K N 5.901 126.308 120.400 0.012 0.000 2.536 164 K HA 0.750 5.071 4.320 0.002 0.000 0.269 164 K C -2.240 174.402 176.600 0.070 0.000 0.965 164 K CA -0.627 55.709 56.287 0.081 0.000 0.860 164 K CB 2.616 35.145 32.500 0.049 0.000 1.423 164 K HN 0.419 nan 8.250 nan 0.000 0.438 165 V N 3.832 123.786 119.914 0.067 0.000 2.588 165 V HA 0.487 4.608 4.120 0.002 0.000 0.304 165 V C -0.535 175.473 176.094 -0.144 0.000 1.042 165 V CA -0.771 61.500 62.300 -0.048 0.000 0.877 165 V CB 1.729 33.537 31.823 -0.025 0.000 0.996 165 V HN 0.653 nan 8.190 nan 0.000 0.425 166 I N 4.459 124.888 120.570 -0.234 0.000 2.405 166 I HA 0.300 4.471 4.170 0.002 0.000 0.280 166 I C -0.115 175.771 176.117 -0.384 0.000 1.027 166 I CA -0.554 60.606 61.300 -0.232 0.000 1.161 166 I CB 1.364 39.268 38.000 -0.161 0.000 1.300 166 I HN 0.799 nan 8.210 nan 0.000 0.463 167 D N 2.763 122.957 120.400 -0.344 0.000 2.384 167 D HA 0.014 4.655 4.640 0.002 0.000 0.244 167 D C 0.521 176.794 176.300 -0.044 0.000 1.251 167 D CA -0.321 53.541 54.000 -0.230 0.000 0.961 167 D CB 0.781 41.595 40.800 0.024 0.000 1.116 167 D HN 0.362 nan 8.370 nan 0.000 0.484 168 D N -1.083 119.404 120.400 0.145 0.000 2.311 168 D HA -0.118 4.523 4.640 0.002 0.000 0.212 168 D C 1.237 177.527 176.300 -0.017 0.000 0.972 168 D CA 1.117 55.155 54.000 0.062 0.000 0.887 168 D CB 0.145 41.009 40.800 0.106 0.000 0.915 168 D HN 0.509 nan 8.370 nan 0.000 0.497 169 E N -0.053 120.137 120.200 -0.017 0.000 2.127 169 E HA -0.012 4.339 4.350 0.002 0.000 0.191 169 E C 1.719 178.272 176.600 -0.077 0.000 0.964 169 E CA 0.246 56.624 56.400 -0.037 0.000 0.832 169 E CB 0.067 29.759 29.700 -0.014 0.000 0.790 169 E HN 0.251 nan 8.360 nan 0.000 0.465 170 E N 0.800 120.943 120.200 -0.095 0.000 2.110 170 E HA -0.161 4.190 4.350 0.002 0.000 0.193 170 E C 2.101 178.591 176.600 -0.183 0.000 0.988 170 E CA 0.933 57.261 56.400 -0.120 0.000 0.804 170 E CB 0.079 29.704 29.700 -0.125 0.000 0.745 170 E HN 0.021 nan 8.360 nan 0.000 0.458 171 V N 1.664 121.419 119.914 -0.265 0.000 2.343 171 V HA -0.269 3.852 4.120 0.002 0.000 0.247 171 V C 2.125 178.034 176.094 -0.307 0.000 1.051 171 V CA 1.588 63.610 62.300 -0.463 0.000 1.036 171 V CB -0.364 31.090 31.823 -0.616 0.000 0.654 171 V HN 0.208 nan 8.190 nan 0.000 0.451 172 K N -0.104 120.188 120.400 -0.180 0.000 2.152 172 K HA -0.193 4.128 4.320 0.002 0.000 0.206 172 K C 2.275 178.824 176.600 -0.084 0.000 1.048 172 K CA 1.238 57.463 56.287 -0.104 0.000 0.933 172 K CB -0.285 32.177 32.500 -0.064 0.000 0.721 172 K HN 0.245 nan 8.250 nan 0.000 0.447 173 R N 0.983 121.428 120.500 -0.092 0.000 2.119 173 R HA 0.099 4.440 4.340 0.002 0.000 0.222 173 R C 2.277 178.539 176.300 -0.064 0.000 1.088 173 R CA 0.569 56.629 56.100 -0.066 0.000 0.984 173 R CB -0.286 29.977 30.300 -0.062 0.000 0.884 173 R HN 0.103 nan 8.270 nan 0.000 0.447 174 L N -0.053 121.114 121.223 -0.094 0.000 2.093 174 L HA -0.122 4.219 4.340 0.002 0.000 0.208 174 L C 1.957 178.813 176.870 -0.023 0.000 1.085 174 L CA 1.130 55.932 54.840 -0.064 0.000 0.755 174 L CB -0.372 41.629 42.059 -0.098 0.000 0.904 174 L HN 0.225 nan 8.230 nan 0.000 0.435 175 I N -0.281 120.272 120.570 -0.028 0.000 2.657 175 I HA -0.287 3.884 4.170 0.002 0.000 0.261 175 I C 2.199 178.317 176.117 0.001 0.000 1.212 175 I CA 1.297 62.603 61.300 0.010 0.000 1.453 175 I CB -0.273 37.734 38.000 0.012 0.000 1.092 175 I HN 0.353 nan 8.210 nan 0.000 0.452 176 R N -0.397 120.097 120.500 -0.010 0.000 2.369 176 R HA 0.116 4.457 4.340 0.002 0.000 0.210 176 R C 1.577 177.871 176.300 -0.009 0.000 0.881 176 R CA 0.101 56.196 56.100 -0.009 0.000 1.031 176 R CB 0.306 30.599 30.300 -0.012 0.000 1.184 176 R HN 0.324 nan 8.270 nan 0.000 0.581 177 E N 0.660 120.853 120.200 -0.012 0.000 2.251 177 E HA 0.029 4.380 4.350 0.002 0.000 0.194 177 E C -0.042 176.554 176.600 -0.007 0.000 0.964 177 E CA -0.131 56.263 56.400 -0.011 0.000 0.868 177 E CB 0.377 30.067 29.700 -0.017 0.000 0.828 177 E HN -0.083 nan 8.360 nan 0.000 0.481 178 L N 2.872 124.094 121.223 -0.002 0.000 2.462 178 L HA 0.017 4.358 4.340 0.002 0.000 0.272 178 L C -0.360 176.511 176.870 0.002 0.000 1.166 178 L CA 0.247 55.090 54.840 0.005 0.000 0.880 178 L CB 0.392 42.464 42.059 0.021 0.000 1.142 178 L HN -0.102 nan 8.230 nan 0.000 0.473 179 D N 4.539 124.939 120.400 -0.000 0.000 2.424 179 D HA -0.059 4.582 4.640 0.002 0.000 0.244 179 D C 1.295 177.592 176.300 -0.004 0.000 1.134 179 D CA 0.117 54.116 54.000 -0.003 0.000 0.881 179 D CB 1.164 41.962 40.800 -0.003 0.000 1.191 179 D HN 0.598 nan 8.370 nan 0.000 0.445 180 I N 2.689 123.255 120.570 -0.006 0.000 2.530 180 I HA -0.240 3.931 4.170 0.002 0.000 0.257 180 I C 2.021 178.135 176.117 -0.006 0.000 1.179 180 I CA 1.155 62.449 61.300 -0.009 0.000 1.440 180 I CB 0.023 38.018 38.000 -0.008 0.000 1.087 180 I HN 0.482 nan 8.210 nan 0.000 0.440 181 A N -0.838 121.979 122.820 -0.004 0.000 2.066 181 A HA -0.116 4.205 4.320 0.002 0.000 0.218 181 A C 1.791 179.373 177.584 -0.003 0.000 1.157 181 A CA 1.442 53.477 52.037 -0.003 0.000 0.670 181 A CB -0.446 18.553 19.000 -0.003 0.000 0.804 181 A HN 0.396 nan 8.150 nan 0.000 0.453 182 D N -0.276 120.122 120.400 -0.004 0.000 2.328 182 D HA 0.156 4.797 4.640 0.002 0.000 0.226 182 D C -0.119 176.175 176.300 -0.011 0.000 1.066 182 D CA 0.235 54.232 54.000 -0.005 0.000 0.861 182 D CB 0.281 41.081 40.800 -0.001 0.000 0.912 182 D HN 0.134 nan 8.370 nan 0.000 0.521 183 V N 2.234 122.139 119.914 -0.014 0.000 2.498 183 V HA 0.178 4.299 4.120 0.002 0.000 0.279 183 V C -2.004 174.085 176.094 -0.008 0.000 1.048 183 V CA -1.642 60.640 62.300 -0.030 0.000 0.967 183 V CB 1.366 33.160 31.823 -0.048 0.000 0.988 183 V HN -0.110 nan 8.190 nan 0.000 0.473 184 P HA 0.206 nan 4.420 nan 0.000 0.262 184 P C 0.934 178.242 177.300 0.014 0.000 1.182 184 P CA 1.501 64.590 63.100 -0.019 0.000 0.761 184 P CB 0.586 32.251 31.700 -0.058 0.000 0.795 185 G N 2.897 111.679 108.800 -0.029 0.000 2.213 185 G HA2 -0.186 3.775 3.960 0.002 0.000 0.236 185 G HA3 -0.186 3.775 3.960 0.002 0.000 0.236 185 G C 0.051 174.941 174.900 -0.018 0.000 0.991 185 G CA -0.510 44.552 45.100 -0.063 0.000 0.629 185 G HN 0.468 nan 8.290 nan 0.000 0.517 186 I N 2.957 123.535 120.570 0.013 0.000 2.310 186 I HA 0.510 4.681 4.170 0.002 0.000 0.287 186 I C 1.370 177.486 176.117 -0.002 0.000 1.073 186 I CA -0.411 60.897 61.300 0.013 0.000 1.216 186 I CB -0.067 37.947 38.000 0.024 0.000 1.415 186 I HN 0.166 nan 8.210 nan 0.000 0.480 187 G N 4.816 113.610 108.800 -0.009 0.000 2.494 187 G HA2 0.107 4.068 3.960 0.002 0.000 0.270 187 G HA3 0.107 4.068 3.960 0.002 0.000 0.270 187 G C 0.884 175.779 174.900 -0.008 0.000 1.423 187 G CA -0.267 44.827 45.100 -0.010 0.000 1.055 187 G HN 0.494 nan 8.290 nan 0.000 0.536 188 N N -0.539 118.156 118.700 -0.008 0.000 2.142 188 N HA -0.091 4.650 4.740 0.002 0.000 0.186 188 N C 2.268 177.773 175.510 -0.007 0.000 1.023 188 N CA 0.501 53.547 53.050 -0.006 0.000 0.852 188 N CB -0.122 38.361 38.487 -0.006 0.000 0.998 188 N HN 0.271 nan 8.380 nan 0.000 0.424 189 I N 1.260 121.824 120.570 -0.009 0.000 2.208 189 I HA -0.185 3.986 4.170 0.002 0.000 0.245 189 I C 1.843 177.954 176.117 -0.010 0.000 1.097 189 I CA 1.322 62.616 61.300 -0.010 0.000 1.363 189 I CB -1.408 36.584 38.000 -0.012 0.000 1.051 189 I HN 0.100 nan 8.210 nan 0.000 0.413 190 T N 0.992 115.541 114.554 -0.009 0.000 2.942 190 T HA 0.066 4.417 4.350 0.002 0.000 0.265 190 T C 2.051 176.749 174.700 -0.003 0.000 1.062 190 T CA 1.042 63.138 62.100 -0.006 0.000 1.139 190 T CB -0.097 68.770 68.868 -0.002 0.000 0.883 190 T HN 0.412 nan 8.240 nan 0.000 0.468 191 A N 1.813 124.631 122.820 -0.003 0.000 1.933 191 A HA -0.120 4.202 4.320 0.002 0.000 0.218 191 A C 2.302 179.883 177.584 -0.005 0.000 1.175 191 A CA 1.200 53.235 52.037 -0.003 0.000 0.628 191 A CB -0.294 18.704 19.000 -0.003 0.000 0.814 191 A HN 0.304 nan 8.150 nan 0.000 0.444 192 E N 0.142 120.339 120.200 -0.006 0.000 2.107 192 E HA -0.115 4.236 4.350 0.002 0.000 0.191 192 E C 1.946 178.541 176.600 -0.008 0.000 0.982 192 E CA 1.013 57.409 56.400 -0.007 0.000 0.809 192 E CB -0.259 29.437 29.700 -0.007 0.000 0.756 192 E HN 0.656 nan 8.360 nan 0.000 0.459 193 K N 0.641 121.035 120.400 -0.009 0.000 2.026 193 K HA -0.033 4.288 4.320 0.002 0.000 0.208 193 K C 2.281 178.874 176.600 -0.012 0.000 1.048 193 K CA 0.803 57.083 56.287 -0.012 0.000 0.929 193 K CB -0.176 32.315 32.500 -0.014 0.000 0.713 193 K HN 0.074 nan 8.250 nan 0.000 0.439 194 L N 0.861 122.079 121.223 -0.009 0.000 2.362 194 L HA -0.152 4.189 4.340 0.002 0.000 0.219 194 L C 2.211 179.076 176.870 -0.008 0.000 1.134 194 L CA 0.717 55.552 54.840 -0.008 0.000 0.807 194 L CB -0.140 41.916 42.059 -0.005 0.000 0.927 194 L HN 0.072 nan 8.230 nan 0.000 0.447 195 K N 0.696 121.092 120.400 -0.007 0.000 2.116 195 K HA -0.077 4.244 4.320 0.002 0.000 0.203 195 K C 1.834 178.430 176.600 -0.008 0.000 1.052 195 K CA 1.142 57.425 56.287 -0.007 0.000 0.952 195 K CB 0.092 32.588 32.500 -0.006 0.000 0.729 195 K HN 0.123 nan 8.250 nan 0.000 0.446 196 K N 0.201 120.596 120.400 -0.009 0.000 2.504 196 K HA 0.016 4.337 4.320 0.002 0.000 0.195 196 K C 1.032 177.626 176.600 -0.011 0.000 1.036 196 K CA 0.621 56.902 56.287 -0.010 0.000 0.984 196 K CB 0.148 32.642 32.500 -0.011 0.000 0.788 196 K HN 0.161 nan 8.250 nan 0.000 0.488 197 L N -0.245 120.971 121.223 -0.011 0.000 2.693 197 L HA 0.181 4.522 4.340 0.002 0.000 0.235 197 L C 0.824 177.689 176.870 -0.008 0.000 1.127 197 L CA -0.004 54.829 54.840 -0.012 0.000 0.914 197 L CB 0.305 42.354 42.059 -0.016 0.000 1.193 197 L HN 0.339 nan 8.230 nan 0.000 0.502 198 G N 1.508 110.304 108.800 -0.007 0.000 2.176 198 G HA2 -0.276 3.685 3.960 0.002 0.000 0.252 198 G HA3 -0.276 3.685 3.960 0.002 0.000 0.252 198 G C 0.121 175.019 174.900 -0.004 0.000 1.024 198 G CA -0.135 44.962 45.100 -0.005 0.000 0.755 198 G HN 0.322 nan 8.290 nan 0.000 0.507 199 I N 0.954 121.521 120.570 -0.005 0.000 2.337 199 I HA 0.256 4.427 4.170 0.002 0.000 0.285 199 I C 0.494 176.608 176.117 -0.005 0.000 1.041 199 I CA -0.712 60.585 61.300 -0.004 0.000 1.199 199 I CB 0.792 38.789 38.000 -0.005 0.000 1.370 199 I HN 0.039 nan 8.210 nan 0.000 0.470 200 N N 4.472 123.169 118.700 -0.004 0.000 2.273 200 N HA 0.149 4.890 4.740 0.002 0.000 0.192 200 N C 0.157 175.664 175.510 -0.005 0.000 1.132 200 N CA 0.142 53.189 53.050 -0.005 0.000 0.887 200 N CB 0.972 39.456 38.487 -0.004 0.000 1.048 200 N HN 0.429 nan 8.380 nan 0.000 0.490 201 K N 0.547 120.944 120.400 -0.005 0.000 2.395 201 K HA 0.334 4.655 4.320 0.002 0.000 0.247 201 K C 1.058 177.654 176.600 -0.006 0.000 0.973 201 K CA -0.651 55.633 56.287 -0.005 0.000 0.828 201 K CB 2.052 34.550 32.500 -0.003 0.000 1.272 201 K HN -0.175 nan 8.250 nan 0.000 0.439 202 L N 1.112 122.331 121.223 -0.007 0.000 2.042 202 L HA -0.188 4.153 4.340 0.002 0.000 0.210 202 L C 2.184 179.050 176.870 -0.007 0.000 1.076 202 L CA 1.294 56.125 54.840 -0.014 0.000 0.749 202 L CB -0.081 41.976 42.059 -0.005 0.000 0.893 202 L HN 0.415 nan 8.230 nan 0.000 0.432 203 V N -0.124 119.790 119.914 0.000 0.000 2.407 203 V HA -0.297 3.824 4.120 0.002 0.000 0.248 203 V C 1.809 177.905 176.094 0.004 0.000 1.055 203 V CA 2.080 64.382 62.300 0.003 0.000 1.049 203 V CB -0.419 31.405 31.823 0.002 0.000 0.662 203 V HN 0.492 nan 8.190 nan 0.000 0.455 204 D N 0.058 120.458 120.400 0.001 0.000 2.384 204 D HA -0.123 4.518 4.640 0.002 0.000 0.222 204 D C 2.084 178.387 176.300 0.006 0.000 0.976 204 D CA 1.643 55.644 54.000 0.003 0.000 0.915 204 D CB -0.057 40.743 40.800 0.000 0.000 0.896 204 D HN 0.741 nan 8.370 nan 0.000 0.523 205 T N -1.970 112.588 114.554 0.006 0.000 3.085 205 T HA 0.016 4.367 4.350 0.002 0.000 0.263 205 T C 2.028 176.744 174.700 0.027 0.000 1.127 205 T CA 0.159 62.267 62.100 0.013 0.000 1.103 205 T CB -0.181 68.691 68.868 0.008 0.000 0.921 205 T HN 0.122 nan 8.240 nan 0.000 0.510 206 L N 0.776 122.012 121.223 0.023 0.000 2.509 206 L HA 0.181 4.522 4.340 0.002 0.000 0.222 206 L C 2.621 179.508 176.870 0.028 0.000 1.123 206 L CA 0.255 55.112 54.840 0.029 0.000 0.856 206 L CB -0.179 41.892 42.059 0.020 0.000 0.985 206 L HN 0.271 nan 8.230 nan 0.000 0.456 207 S N -0.371 115.342 115.700 0.022 0.000 2.406 207 S HA 0.130 4.601 4.470 0.002 0.000 0.224 207 S C 1.034 175.647 174.600 0.022 0.000 1.030 207 S CA 0.148 58.359 58.200 0.018 0.000 0.958 207 S CB 0.170 63.377 63.200 0.011 0.000 0.811 207 S HN 0.047 nan 8.310 nan 0.000 0.489 208 I N 2.595 123.178 120.570 0.022 0.000 2.882 208 I HA 0.164 4.335 4.170 0.002 0.000 0.286 208 I C 0.605 176.745 176.117 0.039 0.000 1.139 208 I CA -0.409 60.902 61.300 0.020 0.000 1.379 208 I CB -0.059 37.946 38.000 0.007 0.000 1.410 208 I HN 0.119 nan 8.210 nan 0.000 0.594 209 E N 3.050 123.271 120.200 0.034 0.000 2.289 209 E HA 0.006 4.357 4.350 0.002 0.000 0.278 209 E C 0.681 177.324 176.600 0.073 0.000 1.032 209 E CA -0.327 56.111 56.400 0.064 0.000 0.854 209 E CB 0.619 30.346 29.700 0.045 0.000 1.046 209 E HN 0.496 nan 8.360 nan 0.000 0.409 210 F N 3.812 123.765 119.950 0.004 0.000 2.111 210 F HA -0.318 4.208 4.527 -0.001 0.000 0.300 210 F C 1.514 177.317 175.800 0.005 0.000 1.088 210 F CA 2.287 60.290 58.000 0.005 0.000 1.243 210 F CB 0.073 39.077 39.000 0.007 0.000 0.996 210 F HN 0.489 nan 8.300 nan 0.000 0.483 211 D N -0.077 120.236 120.400 -0.146 0.000 2.265 211 D HA -0.215 4.426 4.640 0.002 0.000 0.208 211 D C 2.052 178.214 176.300 -0.231 0.000 0.977 211 D CA 1.499 55.363 54.000 -0.227 0.000 0.871 211 D CB -0.217 40.574 40.800 -0.014 0.000 0.925 211 D HN 0.523 nan 8.370 nan 0.000 0.485 212 K N -0.346 119.953 120.400 -0.168 0.000 2.353 212 K HA 0.084 4.405 4.320 0.002 0.000 0.195 212 K C 1.625 178.141 176.600 -0.140 0.000 1.031 212 K CA -0.089 56.123 56.287 -0.124 0.000 1.079 212 K CB 0.264 32.725 32.500 -0.065 0.000 0.857 212 K HN 0.174 nan 8.250 nan 0.000 0.535 213 L N 1.370 122.474 121.223 -0.198 0.000 2.145 213 L HA -0.001 4.340 4.340 0.002 0.000 0.201 213 L C 2.505 179.249 176.870 -0.211 0.000 1.075 213 L CA 1.102 55.848 54.840 -0.156 0.000 0.773 213 L CB -0.223 41.764 42.059 -0.120 0.000 0.936 213 L HN 0.243 nan 8.230 nan 0.000 0.451 214 K N -0.075 120.084 120.400 -0.402 0.000 2.063 214 K HA -0.169 4.152 4.320 0.002 0.000 0.208 214 K C 1.829 178.305 176.600 -0.208 0.000 1.048 214 K CA 1.654 57.714 56.287 -0.377 0.000 0.928 214 K CB -0.402 31.698 32.500 -0.667 0.000 0.713 214 K HN 0.377 nan 8.250 nan 0.000 0.442 215 G N 0.958 109.643 108.800 -0.192 0.000 2.432 215 G HA2 -0.217 3.744 3.960 0.002 0.000 0.219 215 G HA3 -0.217 3.744 3.960 0.002 0.000 0.219 215 G C 1.442 176.292 174.900 -0.083 0.000 1.135 215 G CA 0.594 45.626 45.100 -0.114 0.000 0.767 215 G HN 0.205 nan 8.290 nan 0.000 0.550 216 M N 0.283 119.831 119.600 -0.086 0.000 2.248 216 M HA 0.240 4.721 4.480 0.002 0.000 0.265 216 M C 2.306 178.577 176.300 -0.048 0.000 1.079 216 M CA 0.928 56.193 55.300 -0.058 0.000 1.150 216 M CB -0.218 32.351 32.600 -0.052 0.000 1.366 216 M HN 0.499 nan 8.290 nan 0.000 0.433 217 I N -3.234 117.304 120.570 -0.054 0.000 4.102 217 I HA 0.524 4.695 4.170 0.002 0.000 0.325 217 I C 0.416 176.514 176.117 -0.031 0.000 1.471 217 I CA -0.141 61.139 61.300 -0.034 0.000 1.133 217 I CB 0.075 38.064 38.000 -0.017 0.000 1.184 217 I HN 0.271 nan 8.210 nan 0.000 0.451 218 G N 2.154 110.925 108.800 -0.049 0.000 2.690 218 G HA2 -0.233 3.729 3.960 0.002 0.000 0.686 218 G HA3 -0.233 3.729 3.960 0.002 0.000 0.686 218 G C 0.053 174.938 174.900 -0.024 0.000 1.277 218 G CA 0.195 45.274 45.100 -0.035 0.000 0.799 218 G HN 0.511 nan 8.290 nan 0.000 0.613 219 E N 0.533 120.736 120.200 0.005 0.000 2.031 219 E HA -0.009 4.342 4.350 0.002 0.000 0.193 219 E C 2.924 179.595 176.600 0.120 0.000 0.994 219 E CA 2.060 58.508 56.400 0.080 0.000 0.800 219 E CB -0.269 29.507 29.700 0.126 0.000 0.752 219 E HN 1.249 nan 8.360 nan 0.000 0.447 220 A N 1.259 124.124 122.820 0.076 0.000 1.881 220 A HA -0.330 3.991 4.320 0.002 0.000 0.219 220 A C 2.163 179.806 177.584 0.098 0.000 1.215 220 A CA 2.444 54.522 52.037 0.068 0.000 0.648 220 A CB -0.727 18.282 19.000 0.015 0.000 0.832 220 A HN 0.205 nan 8.150 nan 0.000 0.455 221 K N -0.543 119.899 120.400 0.070 0.000 2.097 221 K HA 0.002 4.323 4.320 0.002 0.000 0.206 221 K C 2.102 178.810 176.600 0.181 0.000 1.049 221 K CA 1.446 57.802 56.287 0.115 0.000 0.933 221 K CB -0.453 32.079 32.500 0.055 0.000 0.717 221 K HN 0.418 nan 8.250 nan 0.000 0.442 222 A N 1.010 123.908 122.820 0.130 0.000 1.865 222 A HA -0.214 4.107 4.320 0.002 0.000 0.217 222 A C 1.895 179.616 177.584 0.230 0.000 1.191 222 A CA 1.942 54.065 52.037 0.143 0.000 0.623 222 A CB -0.468 18.572 19.000 0.067 0.000 0.826 222 A HN 0.308 nan 8.150 nan 0.000 0.444 223 K N -1.864 118.700 120.400 0.273 0.000 2.209 223 K HA -0.139 4.182 4.320 0.002 0.000 0.204 223 K C 1.908 178.623 176.600 0.192 0.000 1.048 223 K CA 1.441 57.860 56.287 0.219 0.000 0.940 223 K CB -0.309 32.296 32.500 0.175 0.000 0.729 223 K HN 0.640 nan 8.250 nan 0.000 0.451 224 Y N 1.819 122.162 120.300 0.071 0.000 2.133 224 Y HA -0.178 4.374 4.550 0.003 0.000 0.287 224 Y C 1.747 177.650 175.900 0.005 0.000 1.134 224 Y CA 1.336 59.461 58.100 0.041 0.000 1.133 224 Y CB -0.382 38.078 38.460 0.000 0.000 0.987 224 Y HN -0.111 nan 8.280 nan 0.000 0.502 225 L N -0.331 120.834 121.223 -0.097 0.000 2.046 225 L HA -0.237 4.104 4.340 0.002 0.000 0.208 225 L C 2.535 179.333 176.870 -0.120 0.000 1.077 225 L CA 1.557 56.269 54.840 -0.213 0.000 0.747 225 L CB -0.670 41.355 42.059 -0.057 0.000 0.896 225 L HN 0.273 nan 8.230 nan 0.000 0.432 226 I N -0.601 119.966 120.570 -0.005 0.000 2.208 226 I HA -0.311 3.860 4.170 0.002 0.000 0.245 226 I C 2.665 178.782 176.117 0.001 0.000 1.097 226 I CA 1.287 62.601 61.300 0.023 0.000 1.363 226 I CB -0.285 37.764 38.000 0.080 0.000 1.051 226 I HN 0.202 nan 8.210 nan 0.000 0.413 227 S N 0.838 116.541 115.700 0.004 0.000 2.368 227 S HA -0.134 4.337 4.470 0.002 0.000 0.225 227 S C 1.972 176.583 174.600 0.017 0.000 1.030 227 S CA 1.299 59.519 58.200 0.032 0.000 0.999 227 S CB -0.323 62.938 63.200 0.102 0.000 0.844 227 S HN 0.333 nan 8.310 nan 0.000 0.459 228 L N 0.812 121.968 121.223 -0.112 0.000 2.156 228 L HA -0.042 4.299 4.340 0.002 0.000 0.208 228 L C 2.639 179.517 176.870 0.013 0.000 1.095 228 L CA 0.945 55.703 54.840 -0.138 0.000 0.770 228 L CB -0.526 41.255 42.059 -0.464 0.000 0.914 228 L HN 0.307 nan 8.230 nan 0.000 0.439 229 A N 0.229 123.038 122.820 -0.018 0.000 1.897 229 A HA -0.133 4.188 4.320 0.002 0.000 0.215 229 A C 2.258 179.866 177.584 0.040 0.000 1.181 229 A CA 1.087 53.135 52.037 0.018 0.000 0.620 229 A CB -0.330 18.670 19.000 0.000 0.000 0.821 229 A HN 0.325 nan 8.150 nan 0.000 0.443 230 R N -0.958 119.564 120.500 0.037 0.000 2.323 230 R HA 0.020 4.361 4.340 0.002 0.000 0.198 230 R C 0.085 176.421 176.300 0.061 0.000 0.988 230 R CA 0.619 56.742 56.100 0.039 0.000 1.041 230 R CB -0.099 30.218 30.300 0.028 0.000 0.926 230 R HN 0.467 nan 8.270 nan 0.000 0.476 231 D N 0.842 121.304 120.400 0.102 0.000 2.981 231 D HA -0.172 4.469 4.640 0.002 0.000 0.223 231 D C -0.278 176.101 176.300 0.132 0.000 1.151 231 D CA 0.971 55.063 54.000 0.153 0.000 0.827 231 D CB -1.021 39.840 40.800 0.101 0.000 1.101 231 D HN 0.451 nan 8.370 nan 0.000 0.426 232 E N -0.669 119.595 120.200 0.108 0.000 2.499 232 E HA 0.051 4.402 4.350 0.002 0.000 0.199 232 E C -0.117 176.532 176.600 0.082 0.000 1.016 232 E CA -0.463 55.982 56.400 0.075 0.000 0.933 232 E CB 0.411 30.135 29.700 0.040 0.000 1.050 232 E HN 0.455 nan 8.360 nan 0.000 0.462 233 Y N 1.343 121.640 120.300 -0.005 0.000 2.393 233 Y HA 0.222 4.772 4.550 0.001 0.000 0.338 233 Y C -0.164 175.727 175.900 -0.014 0.000 1.029 233 Y CA -0.143 57.933 58.100 -0.040 0.000 1.239 233 Y CB 0.439 38.814 38.460 -0.141 0.000 1.170 233 Y HN -0.176 nan 8.280 nan 0.000 0.515 234 N N 4.187 122.521 118.700 -0.608 0.000 2.636 234 N HA 0.099 4.840 4.740 0.002 0.000 0.287 234 N C -1.575 173.640 175.510 -0.492 0.000 1.817 234 N CA -0.275 52.520 53.050 -0.425 0.000 0.842 234 N CB 0.265 38.653 38.487 -0.166 0.000 1.353 234 N HN 0.702 nan 8.380 nan 0.000 0.500 235 E N 1.844 121.541 120.200 -0.838 0.000 2.324 235 E HA 0.118 4.469 4.350 0.002 0.000 0.271 235 E C -2.041 174.410 176.600 -0.248 0.000 1.028 235 E CA -1.504 54.614 56.400 -0.469 0.000 0.890 235 E CB 0.733 30.184 29.700 -0.415 0.000 1.004 235 E HN 0.361 nan 8.360 nan 0.000 0.431 236 P HA 0.037 nan 4.420 nan 0.000 0.269 236 P C -0.539 176.714 177.300 -0.079 0.000 1.215 236 P CA -0.161 62.884 63.100 -0.092 0.000 0.780 236 P CB 0.699 32.359 31.700 -0.066 0.000 0.898 237 I N 2.889 123.434 120.570 -0.041 0.000 2.428 237 I HA 0.400 4.571 4.170 0.002 0.000 0.289 237 I C 1.065 177.185 176.117 0.005 0.000 1.019 237 I CA 0.161 61.452 61.300 -0.016 0.000 1.351 237 I CB 0.123 38.150 38.000 0.045 0.000 1.412 237 I HN 0.409 nan 8.210 nan 0.000 0.513 238 R N 2.196 122.704 120.500 0.014 0.000 2.664 238 R HA 0.299 4.640 4.340 0.002 0.000 0.260 238 R C -1.140 175.179 176.300 0.033 0.000 1.062 238 R CA -0.710 55.403 56.100 0.021 0.000 0.902 238 R CB 1.498 31.801 30.300 0.005 0.000 1.258 238 R HN 0.568 nan 8.270 nan 0.000 0.465 239 T N 3.216 117.791 114.554 0.035 0.000 2.750 239 T HA -0.016 4.335 4.350 0.002 0.000 0.277 239 T C 0.186 174.907 174.700 0.035 0.000 0.996 239 T CA 0.749 62.872 62.100 0.038 0.000 1.195 239 T CB -0.103 68.785 68.868 0.033 0.000 0.963 239 T HN 0.222 nan 8.240 nan 0.000 0.516 240 R N 2.242 122.767 120.500 0.041 0.000 2.428 240 R HA 0.520 4.861 4.340 0.002 0.000 0.294 240 R C -0.464 175.861 176.300 0.043 0.000 1.000 240 R CA -0.666 55.457 56.100 0.039 0.000 0.960 240 R CB 0.875 31.200 30.300 0.043 0.000 1.076 240 R HN 0.498 nan 8.270 nan 0.000 0.475 241 V N 1.737 121.679 119.914 0.046 0.000 2.459 241 V HA 0.460 4.581 4.120 0.002 0.000 0.295 241 V C 0.118 176.261 176.094 0.082 0.000 1.029 241 V CA -1.190 61.145 62.300 0.059 0.000 0.874 241 V CB 1.413 33.273 31.823 0.062 0.000 0.985 241 V HN 0.711 nan 8.190 nan 0.000 0.438 242 R N 2.814 123.371 120.500 0.096 0.000 2.480 242 R HA 0.128 4.469 4.340 0.002 0.000 0.303 242 R C 0.710 177.161 176.300 0.253 0.000 0.985 242 R CA 0.653 56.839 56.100 0.143 0.000 1.051 242 R CB 0.308 30.678 30.300 0.117 0.000 0.935 242 R HN 0.830 nan 8.270 nan 0.000 0.410 243 K N 0.886 121.401 120.400 0.191 0.000 2.374 243 K HA 0.137 4.458 4.320 0.002 0.000 0.202 243 K C -0.310 176.266 176.600 -0.039 0.000 1.040 243 K CA -0.007 56.340 56.287 0.100 0.000 1.085 243 K CB 1.081 33.581 32.500 0.000 0.000 0.873 243 K HN 0.423 nan 8.250 nan 0.000 0.539 244 S N 0.692 116.480 115.700 0.146 0.000 2.533 244 S HA 0.549 5.020 4.470 0.002 0.000 0.271 244 S C -1.874 172.882 174.600 0.260 0.000 1.143 244 S CA -0.783 57.477 58.200 0.100 0.000 0.891 244 S CB 1.027 64.219 63.200 -0.013 0.000 1.105 244 S HN 0.004 nan 8.310 nan 0.000 0.468 245 I N 2.834 123.601 120.570 0.328 0.000 2.619 245 I HA 0.803 4.974 4.170 0.002 0.000 0.292 245 I C 0.586 176.841 176.117 0.230 0.000 1.100 245 I CA -0.288 61.171 61.300 0.264 0.000 1.043 245 I CB 1.359 39.520 38.000 0.269 0.000 1.239 245 I HN 0.915 nan 8.210 nan 0.000 0.420 246 G N 4.123 113.020 108.800 0.162 0.000 2.548 246 G HA2 0.697 4.658 3.960 0.002 0.000 0.301 246 G HA3 0.697 4.658 3.960 0.002 0.000 0.301 246 G C -1.892 173.076 174.900 0.114 0.000 1.349 246 G CA -0.641 44.536 45.100 0.129 0.000 0.792 246 G HN 0.552 nan 8.290 nan 0.000 0.481 247 R N -0.688 119.867 120.500 0.092 0.000 2.536 247 R HA 0.646 4.987 4.340 0.002 0.000 0.269 247 R C -1.698 174.642 176.300 0.067 0.000 1.113 247 R CA -0.617 55.538 56.100 0.092 0.000 0.948 247 R CB 0.840 31.216 30.300 0.126 0.000 1.237 247 R HN 0.573 nan 8.270 nan 0.000 0.441 248 I N 4.589 125.193 120.570 0.057 0.000 2.646 248 I HA 0.712 4.883 4.170 0.002 0.000 0.299 248 I C -0.313 175.830 176.117 0.045 0.000 1.036 248 I CA -1.390 59.933 61.300 0.037 0.000 1.074 248 I CB 2.176 40.188 38.000 0.020 0.000 1.258 248 I HN 0.524 nan 8.210 nan 0.000 0.430 249 V N 0.527 120.460 119.914 0.031 0.000 3.049 249 V HA 0.624 4.745 4.120 0.002 0.000 0.309 249 V C -0.484 175.581 176.094 -0.048 0.000 1.148 249 V CA -0.445 61.876 62.300 0.035 0.000 0.990 249 V CB 1.768 33.660 31.823 0.115 0.000 1.039 249 V HN 0.707 nan 8.190 nan 0.000 0.430 250 T N 4.521 119.036 114.554 -0.066 0.000 2.875 250 T HA 0.652 5.003 4.350 0.002 0.000 0.284 250 T C -0.093 174.428 174.700 -0.298 0.000 0.995 250 T CA -0.325 61.685 62.100 -0.150 0.000 1.060 250 T CB 1.156 69.971 68.868 -0.089 0.000 0.967 250 T HN 0.727 nan 8.240 nan 0.000 0.476 251 M N 2.203 121.510 119.600 -0.488 0.000 2.444 251 M HA 0.372 4.853 4.480 0.002 0.000 0.319 251 M C 1.177 177.330 176.300 -0.246 0.000 1.183 251 M CA -0.926 53.889 55.300 -0.809 0.000 1.032 251 M CB 1.138 33.164 32.600 -0.957 0.000 1.569 251 M HN 0.380 nan 8.290 nan 0.000 0.468 252 K N 1.112 121.497 120.400 -0.025 0.000 2.063 252 K HA -0.121 4.200 4.320 0.002 0.000 0.208 252 K C 0.123 176.742 176.600 0.031 0.000 1.048 252 K CA 1.543 57.865 56.287 0.059 0.000 0.928 252 K CB -0.078 32.503 32.500 0.136 0.000 0.713 252 K HN 0.628 nan 8.250 nan 0.000 0.442 253 R N -0.550 119.957 120.500 0.012 0.000 2.771 253 R HA 0.427 4.768 4.340 0.002 0.000 0.274 253 R C -1.074 175.212 176.300 -0.024 0.000 0.987 253 R CA -0.995 55.113 56.100 0.013 0.000 0.908 253 R CB 0.610 30.933 30.300 0.038 0.000 1.213 253 R HN -0.249 nan 8.270 nan 0.000 0.468 254 N N 0.607 119.297 118.700 -0.016 0.000 2.483 254 N HA 0.174 4.915 4.740 0.002 0.000 0.264 254 N C -0.838 174.662 175.510 -0.016 0.000 1.197 254 N CA 0.017 53.049 53.050 -0.029 0.000 0.927 254 N CB 1.459 39.936 38.487 -0.016 0.000 1.065 254 N HN 0.622 nan 8.380 nan 0.000 0.461 255 S N 0.858 116.543 115.700 -0.024 0.000 2.697 255 S HA 0.605 5.076 4.470 0.002 0.000 0.289 255 S C 0.335 174.929 174.600 -0.010 0.000 1.149 255 S CA -0.740 57.457 58.200 -0.006 0.000 0.850 255 S CB 1.606 64.812 63.200 0.010 0.000 1.151 255 S HN 0.727 nan 8.310 nan 0.000 0.491 256 R N 0.969 121.468 120.500 -0.002 0.000 2.555 256 R HA 0.241 4.582 4.340 0.002 0.000 0.312 256 R C -0.437 175.864 176.300 0.001 0.000 0.938 256 R CA -0.201 55.897 56.100 -0.003 0.000 1.112 256 R CB -0.005 30.294 30.300 -0.002 0.000 1.535 256 R HN 0.584 nan 8.270 nan 0.000 0.525 257 N N 2.196 120.899 118.700 0.006 0.000 2.405 257 N HA -0.049 4.692 4.740 0.002 0.000 0.260 257 N C 0.993 176.506 175.510 0.005 0.000 1.152 257 N CA 0.015 53.070 53.050 0.009 0.000 0.948 257 N CB 1.218 39.714 38.487 0.015 0.000 1.111 257 N HN 0.224 nan 8.380 nan 0.000 0.485 258 L N 4.296 125.519 121.223 0.000 0.000 2.021 258 L HA -0.168 4.173 4.340 0.002 0.000 0.215 258 L C 1.778 178.635 176.870 -0.021 0.000 1.074 258 L CA 1.885 56.719 54.840 -0.010 0.000 0.760 258 L CB -0.276 41.782 42.059 -0.001 0.000 0.889 258 L HN 0.562 nan 8.230 nan 0.000 0.433 259 E N -0.640 119.557 120.200 -0.005 0.000 2.418 259 E HA -0.199 4.152 4.350 0.002 0.000 0.197 259 E C 2.019 178.613 176.600 -0.009 0.000 1.026 259 E CA 0.758 57.154 56.400 -0.007 0.000 0.862 259 E CB 0.085 29.792 29.700 0.012 0.000 0.799 259 E HN 0.682 nan 8.360 nan 0.000 0.518 260 E N 0.047 120.252 120.200 0.009 0.000 2.140 260 E HA 0.009 4.360 4.350 0.002 0.000 0.191 260 E C 2.030 178.686 176.600 0.093 0.000 0.973 260 E CA 0.189 56.615 56.400 0.044 0.000 0.829 260 E CB 0.221 29.954 29.700 0.054 0.000 0.781 260 E HN 0.162 nan 8.360 nan 0.000 0.466 261 I N 0.834 121.438 120.570 0.056 0.000 2.333 261 I HA -0.211 3.960 4.170 0.002 0.000 0.246 261 I C 2.225 178.332 176.117 -0.016 0.000 1.106 261 I CA 0.689 62.040 61.300 0.085 0.000 1.411 261 I CB -0.232 37.769 38.000 0.001 0.000 1.082 261 I HN -0.002 nan 8.210 nan 0.000 0.420 262 K N 1.085 121.365 120.400 -0.200 0.000 2.044 262 K HA -0.231 4.090 4.320 0.002 0.000 0.224 262 K C -0.390 175.827 176.600 -0.638 0.000 1.056 262 K CA 2.413 58.354 56.287 -0.576 0.000 0.962 262 K CB -1.722 30.431 32.500 -0.578 0.000 0.730 262 K HN 0.306 nan 8.250 nan 0.000 0.453 263 P HA -0.211 nan 4.420 nan 0.000 0.217 263 P C 1.128 178.313 177.300 -0.191 0.000 1.148 263 P CA 1.726 64.707 63.100 -0.198 0.000 0.834 263 P CB -0.115 31.452 31.700 -0.222 0.000 0.783 264 Y N -0.249 119.995 120.300 -0.093 0.000 2.153 264 Y HA -0.103 4.448 4.550 0.002 0.000 0.289 264 Y C 2.679 178.549 175.900 -0.049 0.000 1.127 264 Y CA 0.852 58.925 58.100 -0.046 0.000 1.131 264 Y CB -1.497 36.933 38.460 -0.050 0.000 0.995 264 Y HN -0.170 nan 8.280 nan 0.000 0.505 265 L N -0.845 120.399 121.223 0.035 0.000 2.043 265 L HA -0.236 4.105 4.340 0.002 0.000 0.212 265 L C 1.891 178.791 176.870 0.050 0.000 1.075 265 L CA 1.815 56.639 54.840 -0.026 0.000 0.752 265 L CB -1.007 40.959 42.059 -0.155 0.000 0.891 265 L HN 0.085 nan 8.230 nan 0.000 0.432 266 F N -0.162 119.753 119.950 -0.058 0.000 2.293 266 F HA -0.065 4.463 4.527 0.002 0.000 0.300 266 F C 2.744 178.518 175.800 -0.044 0.000 1.086 266 F CA 1.203 59.106 58.000 -0.162 0.000 1.375 266 F CB -0.969 38.025 39.000 -0.010 0.000 1.045 266 F HN 0.175 nan 8.300 nan 0.000 0.516 267 R N 0.283 120.900 120.500 0.195 0.000 2.090 267 R HA -0.003 4.338 4.340 0.002 0.000 0.228 267 R C 2.352 178.744 176.300 0.153 0.000 1.110 267 R CA 1.093 57.285 56.100 0.154 0.000 0.973 267 R CB -0.327 30.040 30.300 0.111 0.000 0.869 267 R HN 0.134 nan 8.270 nan 0.000 0.440 268 A N 0.805 123.712 122.820 0.145 0.000 1.902 268 A HA -0.129 4.192 4.320 0.002 0.000 0.217 268 A C 2.104 179.804 177.584 0.193 0.000 1.181 268 A CA 1.335 53.458 52.037 0.144 0.000 0.623 268 A CB -0.486 18.578 19.000 0.106 0.000 0.818 268 A HN 0.341 nan 8.150 nan 0.000 0.443 269 I N -0.515 120.167 120.570 0.186 0.000 2.252 269 I HA -0.201 3.970 4.170 0.002 0.000 0.245 269 I C 2.477 178.810 176.117 0.360 0.000 1.102 269 I CA 1.175 62.649 61.300 0.291 0.000 1.385 269 I CB -0.338 37.694 38.000 0.053 0.000 1.064 269 I HN 0.284 nan 8.210 nan 0.000 0.414 270 E N 0.854 121.202 120.200 0.248 0.000 2.077 270 E HA -0.234 4.117 4.350 0.002 0.000 0.193 270 E C 2.045 178.808 176.600 0.271 0.000 0.989 270 E CA 1.340 57.897 56.400 0.262 0.000 0.800 270 E CB -0.184 29.639 29.700 0.204 0.000 0.746 270 E HN 0.570 nan 8.360 nan 0.000 0.452 271 E N 0.276 120.617 120.200 0.235 0.000 2.107 271 E HA -0.058 4.293 4.350 0.002 0.000 0.191 271 E C 2.205 178.965 176.600 0.267 0.000 0.982 271 E CA 0.774 57.313 56.400 0.233 0.000 0.809 271 E CB 0.045 29.852 29.700 0.178 0.000 0.756 271 E HN 0.028 nan 8.360 nan 0.000 0.459 272 S N 0.255 116.123 115.700 0.281 0.000 2.383 272 S HA -0.171 4.300 4.470 0.002 0.000 0.229 272 S C 1.692 176.365 174.600 0.121 0.000 1.030 272 S CA 1.080 59.441 58.200 0.268 0.000 1.002 272 S CB -0.285 63.190 63.200 0.458 0.000 0.829 272 S HN 0.313 nan 8.310 nan 0.000 0.467 273 Y N -0.267 120.112 120.300 0.131 0.000 2.200 273 Y HA -0.123 4.428 4.550 0.002 0.000 0.290 273 Y C 2.317 178.253 175.900 0.060 0.000 1.137 273 Y CA 1.447 59.557 58.100 0.017 0.000 1.163 273 Y CB -0.452 38.017 38.460 0.015 0.000 0.988 273 Y HN 0.311 nan 8.280 nan 0.000 0.518 274 Y N 1.072 121.454 120.300 0.136 0.000 2.181 274 Y HA -0.245 4.306 4.550 0.002 0.000 0.288 274 Y C 2.133 178.043 175.900 0.017 0.000 1.146 274 Y CA 1.641 59.783 58.100 0.069 0.000 1.164 274 Y CB -0.327 38.174 38.460 0.069 0.000 0.982 274 Y HN -0.059 nan 8.280 nan 0.000 0.515 275 K N 0.019 120.424 120.400 0.008 0.000 2.148 275 K HA -0.129 4.192 4.320 0.002 0.000 0.204 275 K C 2.027 178.520 176.600 -0.177 0.000 1.050 275 K CA 1.229 57.457 56.287 -0.100 0.000 0.942 275 K CB -0.350 32.170 32.500 0.032 0.000 0.724 275 K HN 0.367 nan 8.250 nan 0.000 0.446 276 L N 0.992 122.097 121.223 -0.197 0.000 2.357 276 L HA -0.302 4.039 4.340 0.002 0.000 0.220 276 L C 1.467 178.153 176.870 -0.306 0.000 1.123 276 L CA 1.265 55.920 54.840 -0.308 0.000 0.782 276 L CB -0.683 41.104 42.059 -0.453 0.000 0.910 276 L HN 0.526 nan 8.230 nan 0.000 0.442 277 D N -0.285 119.952 120.400 -0.271 0.000 4.637 277 D HA -0.303 4.338 4.640 0.002 0.000 0.159 277 D C 0.485 176.672 176.300 -0.187 0.000 0.667 277 D CA 2.081 55.931 54.000 -0.249 0.000 1.315 277 D CB -0.539 40.122 40.800 -0.232 0.000 0.805 277 D HN 0.152 nan 8.370 nan 0.000 0.532 278 K N 0.749 121.039 120.400 -0.184 0.000 2.972 278 K HA 0.302 4.623 4.320 0.002 0.000 0.187 278 K C -0.369 176.140 176.600 -0.151 0.000 1.122 278 K CA -0.160 56.050 56.287 -0.129 0.000 1.080 278 K CB 0.767 33.213 32.500 -0.090 0.000 0.720 278 K HN 0.269 nan 8.250 nan 0.000 0.429 279 R N 0.888 121.239 120.500 -0.248 0.000 2.349 279 R HA 0.415 4.756 4.340 0.002 0.000 0.299 279 R C -0.020 176.169 176.300 -0.185 0.000 1.027 279 R CA -0.582 55.338 56.100 -0.301 0.000 0.958 279 R CB 0.969 30.851 30.300 -0.698 0.000 1.047 279 R HN -0.082 nan 8.270 nan 0.000 0.468 280 I N 5.749 126.299 120.570 -0.034 0.000 2.306 280 I HA 0.255 4.426 4.170 0.002 0.000 0.288 280 I C -2.058 174.178 176.117 0.199 0.000 1.036 280 I CA -2.992 58.340 61.300 0.053 0.000 1.221 280 I CB 0.948 38.986 38.000 0.064 0.000 1.385 280 I HN 0.358 nan 8.210 nan 0.000 0.472 281 P HA 0.344 nan 4.420 nan 0.000 0.286 281 P C -0.293 177.101 177.300 0.157 0.000 1.261 281 P CA -0.520 62.745 63.100 0.274 0.000 0.821 281 P CB 1.867 33.741 31.700 0.289 0.000 1.013 282 K N 0.622 121.100 120.400 0.130 0.000 2.380 282 K HA 0.394 4.715 4.320 0.002 0.000 0.198 282 K C 0.611 177.324 176.600 0.189 0.000 1.070 282 K CA -0.051 56.308 56.287 0.120 0.000 1.040 282 K CB 1.008 33.564 32.500 0.095 0.000 0.903 282 K HN 0.478 nan 8.250 nan 0.000 0.549 283 A N 1.711 124.640 122.820 0.182 0.000 2.374 283 A HA 0.727 5.048 4.320 0.002 0.000 0.317 283 A C -1.296 176.446 177.584 0.265 0.000 1.094 283 A CA -0.682 51.484 52.037 0.215 0.000 0.765 283 A CB 1.200 20.291 19.000 0.152 0.000 1.268 283 A HN 0.237 nan 8.150 nan 0.000 0.438 284 I N 1.134 121.826 120.570 0.204 0.000 2.569 284 I HA 0.605 4.776 4.170 0.002 0.000 0.290 284 I C -1.682 174.376 176.117 -0.099 0.000 1.088 284 I CA -0.462 60.865 61.300 0.045 0.000 1.047 284 I CB 1.734 39.790 38.000 0.094 0.000 1.237 284 I HN 0.831 nan 8.210 nan 0.000 0.421 285 H N 5.023 123.982 119.070 -0.186 0.000 2.589 285 H HA 0.540 5.097 4.556 0.002 0.000 0.351 285 H C -1.012 174.229 175.328 -0.145 0.000 1.074 285 H CA -0.390 55.585 56.048 -0.121 0.000 1.203 285 H CB 2.359 32.061 29.762 -0.100 0.000 1.558 285 H HN 0.254 nan 8.280 nan 0.000 0.522 286 V N 4.589 124.485 119.914 -0.029 0.000 2.394 286 V HA 0.313 4.434 4.120 0.002 0.000 0.282 286 V C -0.410 175.683 176.094 -0.001 0.000 1.031 286 V CA -0.586 61.696 62.300 -0.031 0.000 0.881 286 V CB 1.360 33.165 31.823 -0.030 0.000 0.982 286 V HN 0.505 nan 8.190 nan 0.000 0.451 287 V N 4.213 124.123 119.914 -0.008 0.000 2.448 287 V HA 0.866 4.987 4.120 0.002 0.000 0.295 287 V C 0.166 176.252 176.094 -0.014 0.000 1.025 287 V CA -0.558 61.740 62.300 -0.003 0.000 0.859 287 V CB 1.572 33.392 31.823 -0.004 0.000 0.988 287 V HN 0.955 nan 8.190 nan 0.000 0.431 288 A N 4.031 126.842 122.820 -0.015 0.000 2.356 288 A HA 0.840 5.161 4.320 0.002 0.000 0.310 288 A C -0.904 176.666 177.584 -0.023 0.000 1.075 288 A CA -0.588 51.435 52.037 -0.024 0.000 0.746 288 A CB 1.851 20.836 19.000 -0.025 0.000 1.221 288 A HN 0.662 nan 8.150 nan 0.000 0.443 289 V N 3.376 123.272 119.914 -0.031 0.000 2.333 289 V HA 0.384 4.505 4.120 0.002 0.000 0.274 289 V C 1.028 177.103 176.094 -0.031 0.000 1.028 289 V CA 0.090 62.373 62.300 -0.028 0.000 0.851 289 V CB 0.819 32.624 31.823 -0.030 0.000 1.000 289 V HN 1.103 nan 8.190 nan 0.000 0.456 290 T N 1.334 115.874 114.554 -0.023 0.000 2.726 290 T HA 0.147 4.498 4.350 0.002 0.000 0.294 290 T C 1.291 175.980 174.700 -0.020 0.000 1.013 290 T CA 0.116 62.203 62.100 -0.022 0.000 0.996 290 T CB 0.632 69.491 68.868 -0.016 0.000 1.016 290 T HN 0.779 nan 8.240 nan 0.000 0.529 291 E N 0.832 121.022 120.200 -0.017 0.000 2.187 291 E HA -0.213 4.138 4.350 0.002 0.000 0.199 291 E C 0.930 177.526 176.600 -0.007 0.000 1.004 291 E CA 1.517 57.910 56.400 -0.012 0.000 0.813 291 E CB -0.435 29.261 29.700 -0.008 0.000 0.736 291 E HN 0.861 nan 8.360 nan 0.000 0.468 292 D N 1.761 122.157 120.400 -0.007 0.000 2.706 292 D HA 0.013 4.654 4.640 0.002 0.000 0.236 292 D C 0.217 176.514 176.300 -0.005 0.000 1.231 292 D CA -0.358 53.640 54.000 -0.004 0.000 0.828 292 D CB 0.236 41.034 40.800 -0.004 0.000 1.015 292 D HN 0.023 nan 8.370 nan 0.000 0.484 293 L N 0.261 121.480 121.223 -0.007 0.000 3.976 293 L HA -0.222 4.119 4.340 0.002 0.000 0.418 293 L C -0.222 176.643 176.870 -0.010 0.000 1.177 293 L CA 0.904 55.738 54.840 -0.009 0.000 0.968 293 L CB -2.587 39.468 42.059 -0.005 0.000 1.933 293 L HN 0.351 nan 8.230 nan 0.000 0.976 294 D N -0.052 120.341 120.400 -0.010 0.000 2.181 294 D HA 0.644 5.285 4.640 0.002 0.000 0.248 294 D C 0.222 176.515 176.300 -0.012 0.000 1.020 294 D CA -0.370 53.623 54.000 -0.010 0.000 0.891 294 D CB 1.154 41.948 40.800 -0.009 0.000 1.187 294 D HN 0.181 nan 8.370 nan 0.000 0.443 295 I N 2.428 122.991 120.570 -0.011 0.000 2.392 295 I HA 0.411 4.582 4.170 0.002 0.000 0.295 295 I C -0.430 175.682 176.117 -0.008 0.000 0.985 295 I CA -0.979 60.315 61.300 -0.011 0.000 1.221 295 I CB 1.886 39.879 38.000 -0.012 0.000 1.366 295 I HN 0.053 nan 8.210 nan 0.000 0.467 296 V N 5.789 125.699 119.914 -0.007 0.000 2.733 296 V HA 0.692 4.813 4.120 0.002 0.000 0.306 296 V C -0.621 175.474 176.094 0.003 0.000 1.084 296 V CA -0.035 62.263 62.300 -0.003 0.000 0.905 296 V CB 2.249 34.069 31.823 -0.006 0.000 1.010 296 V HN 0.880 nan 8.190 nan 0.000 0.424 297 S N 7.259 122.968 115.700 0.015 0.000 2.599 297 S HA 0.902 5.373 4.470 0.002 0.000 0.287 297 S C -1.134 173.483 174.600 0.028 0.000 1.105 297 S CA -1.005 57.214 58.200 0.032 0.000 0.899 297 S CB 2.611 65.853 63.200 0.070 0.000 1.100 297 S HN 0.759 nan 8.310 nan 0.000 0.482 298 R N 0.186 120.690 120.500 0.008 0.000 2.548 298 R HA 0.771 5.112 4.340 0.002 0.000 0.280 298 R C -0.225 175.983 176.300 -0.153 0.000 1.061 298 R CA -0.318 55.755 56.100 -0.046 0.000 0.915 298 R CB 1.663 31.940 30.300 -0.038 0.000 1.210 298 R HN 1.121 nan 8.270 nan 0.000 0.442 299 G N 0.701 109.323 108.800 -0.296 0.000 2.687 299 G HA2 0.706 4.667 3.960 0.002 0.000 0.291 299 G HA3 0.706 4.667 3.960 0.002 0.000 0.291 299 G C -1.563 173.111 174.900 -0.377 0.000 1.420 299 G CA -0.583 44.174 45.100 -0.572 0.000 0.796 299 G HN 0.383 nan 8.290 nan 0.000 0.485 300 R N -0.823 119.493 120.500 -0.307 0.000 2.643 300 R HA 0.601 4.942 4.340 0.002 0.000 0.269 300 R C -1.472 174.796 176.300 -0.054 0.000 1.037 300 R CA -0.475 55.518 56.100 -0.178 0.000 0.894 300 R CB 1.960 32.152 30.300 -0.180 0.000 1.238 300 R HN 0.571 nan 8.270 nan 0.000 0.459 301 T N 3.643 118.134 114.554 -0.105 0.000 2.824 301 T HA 0.533 4.884 4.350 0.002 0.000 0.280 301 T C -1.004 173.623 174.700 -0.122 0.000 0.995 301 T CA -0.186 61.919 62.100 0.008 0.000 1.009 301 T CB 0.500 69.369 68.868 0.001 0.000 0.955 301 T HN 0.238 nan 8.240 nan 0.000 0.452 302 F N 3.300 123.192 119.950 -0.096 0.000 2.523 302 F HA 0.438 4.966 4.527 0.002 0.000 0.329 302 F C -1.430 174.269 175.800 -0.170 0.000 1.061 302 F CA -2.441 55.441 58.000 -0.197 0.000 0.967 302 F CB 1.463 40.203 39.000 -0.435 0.000 1.218 302 F HN 0.332 nan 8.300 nan 0.000 0.480 303 P HA 0.051 nan 4.420 nan 0.000 0.255 303 P C -1.089 176.327 177.300 0.192 0.000 1.357 303 P CA 0.678 63.843 63.100 0.110 0.000 0.839 303 P CB -0.430 31.353 31.700 0.139 0.000 1.356 304 H N -4.522 114.656 119.070 0.181 0.000 2.932 304 H HA 0.611 5.168 4.556 0.002 0.000 0.307 304 H C -0.003 175.393 175.328 0.114 0.000 1.391 304 H CA -0.996 55.127 56.048 0.125 0.000 1.130 304 H CB 0.047 29.871 29.762 0.103 0.000 1.836 304 H HN -0.088 nan 8.280 nan 0.000 0.522 305 G N -0.196 108.744 108.800 0.234 0.000 2.667 305 G HA2 0.411 4.372 3.960 0.002 0.000 0.250 305 G HA3 0.411 4.372 3.960 0.002 0.000 0.250 305 G C -0.473 174.490 174.900 0.105 0.000 1.212 305 G CA -0.678 44.507 45.100 0.140 0.000 0.874 305 G HN 0.623 nan 8.290 nan 0.000 0.561 306 I N 1.284 121.874 120.570 0.034 0.000 2.354 306 I HA 0.195 4.366 4.170 0.002 0.000 0.286 306 I C 0.782 176.942 176.117 0.072 0.000 1.007 306 I CA -0.544 60.741 61.300 -0.025 0.000 1.167 306 I CB 1.533 39.516 38.000 -0.028 0.000 1.320 306 I HN 0.572 nan 8.210 nan 0.000 0.458 307 S N 5.435 121.150 115.700 0.024 0.000 2.608 307 S HA 0.209 4.680 4.470 0.002 0.000 0.261 307 S C 1.058 175.582 174.600 -0.126 0.000 1.314 307 S CA -0.494 57.697 58.200 -0.015 0.000 0.992 307 S CB 1.517 64.692 63.200 -0.041 0.000 0.935 307 S HN 0.668 nan 8.310 nan 0.000 0.564 308 K N 0.185 120.371 120.400 -0.356 0.000 2.097 308 K HA -0.106 4.215 4.320 0.002 0.000 0.206 308 K C 1.922 178.422 176.600 -0.166 0.000 1.049 308 K CA 1.213 57.154 56.287 -0.578 0.000 0.933 308 K CB -0.214 31.896 32.500 -0.650 0.000 0.717 308 K HN 0.616 nan 8.250 nan 0.000 0.442 309 E N -0.053 120.053 120.200 -0.157 0.000 2.077 309 E HA -0.138 4.213 4.350 0.002 0.000 0.193 309 E C 1.935 178.533 176.600 -0.004 0.000 0.989 309 E CA 1.417 57.748 56.400 -0.115 0.000 0.800 309 E CB -0.256 29.374 29.700 -0.117 0.000 0.746 309 E HN 0.320 nan 8.360 nan 0.000 0.452 310 T N 1.123 115.671 114.554 -0.009 0.000 2.821 310 T HA -0.047 4.304 4.350 0.002 0.000 0.267 310 T C 1.967 176.709 174.700 0.071 0.000 1.046 310 T CA 1.221 63.325 62.100 0.006 0.000 1.139 310 T CB -0.162 68.656 68.868 -0.084 0.000 0.871 310 T HN 0.249 nan 8.240 nan 0.000 0.454 311 A N 0.475 123.373 122.820 0.130 0.000 1.908 311 A HA -0.097 4.224 4.320 0.002 0.000 0.218 311 A C 2.030 179.765 177.584 0.252 0.000 1.181 311 A CA 1.377 53.589 52.037 0.291 0.000 0.627 311 A CB -1.081 18.222 19.000 0.504 0.000 0.818 311 A HN 0.549 nan 8.150 nan 0.000 0.445 312 Y N -0.162 120.174 120.300 0.061 0.000 2.070 312 Y HA -0.225 4.326 4.550 0.002 0.000 0.280 312 Y C 3.261 179.234 175.900 0.122 0.000 1.148 312 Y CA 2.015 60.136 58.100 0.036 0.000 1.125 312 Y CB -0.416 37.916 38.460 -0.214 0.000 0.975 312 Y HN 0.377 nan 8.280 nan 0.000 0.492 313 S N -0.237 115.608 115.700 0.242 0.000 2.359 313 S HA -0.298 4.173 4.470 0.002 0.000 0.222 313 S C 2.044 176.756 174.600 0.186 0.000 1.038 313 S CA 1.879 60.193 58.200 0.189 0.000 1.051 313 S CB -0.439 62.841 63.200 0.133 0.000 0.944 313 S HN 0.484 nan 8.310 nan 0.000 0.433 314 E N 1.134 121.445 120.200 0.185 0.000 2.110 314 E HA -0.101 4.250 4.350 0.002 0.000 0.193 314 E C 2.217 178.910 176.600 0.154 0.000 0.988 314 E CA 1.698 58.215 56.400 0.195 0.000 0.804 314 E CB -0.497 29.359 29.700 0.261 0.000 0.745 314 E HN 0.669 nan 8.360 nan 0.000 0.458 315 S N -0.831 114.963 115.700 0.157 0.000 2.368 315 S HA -0.161 4.310 4.470 0.002 0.000 0.225 315 S C 2.121 176.784 174.600 0.104 0.000 1.030 315 S CA 1.373 59.639 58.200 0.111 0.000 0.999 315 S CB -0.801 62.468 63.200 0.116 0.000 0.844 315 S HN 0.129 nan 8.310 nan 0.000 0.459 316 V N 2.517 122.527 119.914 0.161 0.000 2.295 316 V HA -0.178 3.943 4.120 0.002 0.000 0.246 316 V C 2.731 178.875 176.094 0.085 0.000 1.049 316 V CA 2.127 64.503 62.300 0.127 0.000 1.024 316 V CB -0.857 31.081 31.823 0.192 0.000 0.648 316 V HN 0.492 nan 8.190 nan 0.000 0.447 317 K N -0.019 120.438 120.400 0.096 0.000 2.032 317 K HA -0.139 4.182 4.320 0.002 0.000 0.209 317 K C 2.126 178.752 176.600 0.042 0.000 1.048 317 K CA 1.498 57.827 56.287 0.069 0.000 0.927 317 K CB -0.386 32.162 32.500 0.080 0.000 0.712 317 K HN 0.363 nan 8.250 nan 0.000 0.441 318 L N 0.707 121.954 121.223 0.039 0.000 2.131 318 L HA -0.181 4.160 4.340 0.002 0.000 0.210 318 L C 2.398 179.269 176.870 0.002 0.000 1.092 318 L CA 0.367 55.213 54.840 0.009 0.000 0.759 318 L CB -0.366 41.690 42.059 -0.006 0.000 0.903 318 L HN 0.186 nan 8.230 nan 0.000 0.435 319 L N -0.254 120.974 121.223 0.008 0.000 2.027 319 L HA -0.203 4.138 4.340 0.002 0.000 0.206 319 L C 2.507 179.376 176.870 -0.000 0.000 1.074 319 L CA 1.719 56.557 54.840 -0.003 0.000 0.745 319 L CB -0.608 41.444 42.059 -0.012 0.000 0.898 319 L HN 0.222 nan 8.230 nan 0.000 0.433 320 Q N -0.389 119.417 119.800 0.010 0.000 2.096 320 Q HA -0.298 4.043 4.340 0.002 0.000 0.204 320 Q C 2.281 178.284 176.000 0.006 0.000 0.982 320 Q CA 2.132 57.941 55.803 0.010 0.000 0.850 320 Q CB -0.263 28.487 28.738 0.021 0.000 0.901 320 Q HN 0.496 nan 8.270 nan 0.000 0.422 321 K N 0.747 121.150 120.400 0.004 0.000 2.152 321 K HA -0.156 4.165 4.320 0.002 0.000 0.206 321 K C 1.850 178.447 176.600 -0.005 0.000 1.048 321 K CA 1.052 57.338 56.287 -0.002 0.000 0.933 321 K CB -0.015 32.481 32.500 -0.007 0.000 0.721 321 K HN 0.171 nan 8.250 nan 0.000 0.447 322 I N 0.664 121.230 120.570 -0.006 0.000 2.202 322 I HA -0.276 3.895 4.170 0.002 0.000 0.242 322 I C 2.050 178.163 176.117 -0.007 0.000 1.091 322 I CA 1.059 62.354 61.300 -0.008 0.000 1.368 322 I CB -0.208 37.785 38.000 -0.010 0.000 1.058 322 I HN 0.166 nan 8.210 nan 0.000 0.410 323 L N 0.633 121.852 121.223 -0.006 0.000 2.131 323 L HA -0.207 4.134 4.340 0.002 0.000 0.210 323 L C 2.528 179.397 176.870 -0.003 0.000 1.092 323 L CA 1.395 56.232 54.840 -0.005 0.000 0.759 323 L CB -0.531 41.525 42.059 -0.004 0.000 0.903 323 L HN 0.334 nan 8.230 nan 0.000 0.435 324 E N 0.706 120.906 120.200 -0.001 0.000 2.216 324 E HA -0.187 4.164 4.350 0.002 0.000 0.192 324 E C 1.580 178.179 176.600 -0.002 0.000 0.988 324 E CA 1.087 57.487 56.400 -0.000 0.000 0.834 324 E CB 0.084 29.785 29.700 0.001 0.000 0.772 324 E HN 0.505 nan 8.360 nan 0.000 0.479 325 E N -0.280 119.918 120.200 -0.003 0.000 2.481 325 E HA 0.127 4.478 4.350 0.002 0.000 0.198 325 E C -0.520 176.077 176.600 -0.005 0.000 1.027 325 E CA 0.050 56.448 56.400 -0.004 0.000 0.900 325 E CB 0.464 30.161 29.700 -0.005 0.000 0.993 325 E HN 0.173 nan 8.360 nan 0.000 0.482 326 D N -0.105 120.292 120.400 -0.005 0.000 2.787 326 D HA 0.116 4.757 4.640 0.002 0.000 0.246 326 D C -0.085 176.212 176.300 -0.005 0.000 1.150 326 D CA -0.305 53.692 54.000 -0.006 0.000 0.864 326 D CB 1.515 42.310 40.800 -0.007 0.000 1.481 326 D HN -0.211 nan 8.370 nan 0.000 0.509 327 E N 1.086 121.284 120.200 -0.004 0.000 2.385 327 E HA 0.139 4.490 4.350 0.002 0.000 0.194 327 E C 0.113 176.711 176.600 -0.005 0.000 1.013 327 E CA 0.155 56.553 56.400 -0.004 0.000 0.866 327 E CB 0.190 29.888 29.700 -0.003 0.000 0.832 327 E HN 0.212 nan 8.360 nan 0.000 0.500 328 R N 1.545 122.041 120.500 -0.006 0.000 2.784 328 R HA 0.148 4.489 4.340 0.002 0.000 0.266 328 R C 0.175 176.470 176.300 -0.009 0.000 1.044 328 R CA 0.162 56.258 56.100 -0.007 0.000 1.151 328 R CB 0.368 30.663 30.300 -0.008 0.000 1.037 328 R HN -0.027 nan 8.270 nan 0.000 0.478 329 K N 1.368 121.762 120.400 -0.010 0.000 2.154 329 K HA 0.264 4.585 4.320 0.002 0.000 0.264 329 K C -0.011 176.577 176.600 -0.021 0.000 1.008 329 K CA -0.239 56.040 56.287 -0.013 0.000 0.937 329 K CB 0.781 33.275 32.500 -0.010 0.000 1.002 329 K HN 0.378 nan 8.250 nan 0.000 0.469 330 I N 2.296 122.849 120.570 -0.029 0.000 2.359 330 I HA 0.169 4.340 4.170 0.002 0.000 0.294 330 I C 1.410 177.489 176.117 -0.064 0.000 0.987 330 I CA -0.118 61.156 61.300 -0.043 0.000 1.225 330 I CB 1.477 39.449 38.000 -0.046 0.000 1.366 330 I HN 0.679 nan 8.210 nan 0.000 0.466 331 R N 5.634 126.093 120.500 -0.068 0.000 2.142 331 R HA 0.282 4.623 4.340 0.002 0.000 0.204 331 R C 0.144 176.366 176.300 -0.130 0.000 1.059 331 R CA 0.286 56.334 56.100 -0.087 0.000 1.055 331 R CB 0.604 30.870 30.300 -0.055 0.000 0.976 331 R HN 0.542 nan 8.270 nan 0.000 0.483 332 R N 0.274 120.713 120.500 -0.103 0.000 2.686 332 R HA 0.421 4.762 4.340 0.002 0.000 0.286 332 R C -1.447 174.802 176.300 -0.086 0.000 0.969 332 R CA -0.914 55.120 56.100 -0.110 0.000 0.898 332 R CB 2.146 32.404 30.300 -0.071 0.000 1.183 332 R HN 0.011 nan 8.270 nan 0.000 0.456 333 I N 0.122 120.642 120.570 -0.083 0.000 2.686 333 I HA 0.712 4.883 4.170 0.002 0.000 0.295 333 I C -0.757 175.354 176.117 -0.011 0.000 1.114 333 I CA -0.158 61.115 61.300 -0.044 0.000 1.038 333 I CB 2.445 40.419 38.000 -0.043 0.000 1.238 333 I HN 0.796 nan 8.210 nan 0.000 0.420 334 G N 5.052 113.848 108.800 -0.008 0.000 2.608 334 G HA2 0.642 4.603 3.960 0.002 0.000 0.291 334 G HA3 0.642 4.603 3.960 0.002 0.000 0.291 334 G C -1.810 173.077 174.900 -0.021 0.000 1.425 334 G CA -0.166 44.937 45.100 0.004 0.000 0.787 334 G HN 1.052 nan 8.290 nan 0.000 0.484 335 V N -2.197 117.695 119.914 -0.038 0.000 2.914 335 V HA 0.985 5.106 4.120 0.002 0.000 0.314 335 V C -0.625 175.356 176.094 -0.189 0.000 1.084 335 V CA -1.379 60.832 62.300 -0.148 0.000 0.963 335 V CB 1.998 33.680 31.823 -0.234 0.000 1.025 335 V HN 0.973 nan 8.190 nan 0.000 0.432 336 R N 1.744 122.061 120.500 -0.304 0.000 2.574 336 R HA 0.734 5.075 4.340 0.002 0.000 0.288 336 R C -2.020 174.065 176.300 -0.359 0.000 1.004 336 R CA -0.382 55.593 56.100 -0.209 0.000 0.895 336 R CB 1.779 32.026 30.300 -0.089 0.000 1.191 336 R HN 0.732 nan 8.270 nan 0.000 0.444 337 F N 2.307 122.300 119.950 0.072 0.000 2.469 337 F HA 0.631 5.159 4.527 0.002 0.000 0.332 337 F C 0.401 176.140 175.800 -0.102 0.000 1.103 337 F CA -0.075 57.958 58.000 0.056 0.000 0.979 337 F CB 2.209 41.265 39.000 0.095 0.000 1.137 337 F HN 0.685 nan 8.300 nan 0.000 0.463 338 S N 0.296 115.954 115.700 -0.071 0.000 2.819 338 S HA 0.594 5.065 4.470 0.002 0.000 0.299 338 S C -0.980 173.312 174.600 -0.514 0.000 1.192 338 S CA -1.370 56.517 58.200 -0.523 0.000 0.847 338 S CB 1.572 64.602 63.200 -0.283 0.000 1.224 338 S HN 0.584 nan 8.310 nan 0.000 0.537 339 K N 0.381 120.478 120.400 -0.505 0.000 3.419 339 K HA -0.138 4.183 4.320 0.002 0.000 0.272 339 K C -1.143 175.367 176.600 -0.150 0.000 0.973 339 K CA 0.262 56.405 56.287 -0.239 0.000 0.749 339 K CB -1.965 30.489 32.500 -0.075 0.000 1.403 339 K HN 0.408 nan 8.250 nan 0.000 0.456 340 F N 0.766 120.740 119.950 0.041 0.000 2.496 340 F HA 0.205 4.733 4.527 0.002 0.000 0.344 340 F C 1.693 177.507 175.800 0.023 0.000 1.155 340 F CA -0.683 57.330 58.000 0.023 0.000 1.302 340 F CB 0.278 39.281 39.000 0.005 0.000 1.159 340 F HN 0.029 nan 8.300 nan 0.000 0.595 341 I N 1.213 121.922 120.570 0.232 0.000 2.662 341 I HA 0.576 4.747 4.170 0.002 0.000 0.291 341 I C 0.290 176.473 176.117 0.109 0.000 1.046 341 I CA 0.256 61.636 61.300 0.133 0.000 1.361 341 I CB 0.942 39.004 38.000 0.103 0.000 1.429 341 I HN 0.800 nan 8.210 nan 0.000 0.558 342 E N 0.000 120.248 120.200 0.080 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440