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 1n48_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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 I N 4.713 125.348 120.570 0.108 0.000 2.382 2 I HA 0.483 4.563 4.170 -0.150 0.000 0.285 2 I C -0.851 175.380 176.117 0.190 0.000 1.007 2 I CA -0.903 60.504 61.300 0.178 0.000 1.142 2 I CB 1.793 39.879 38.000 0.142 0.000 1.289 2 I HN 0.330 nan 8.210 nan 0.000 0.453 3 V N 7.289 127.339 119.914 0.226 0.000 2.435 3 V HA 0.412 4.442 4.120 -0.150 0.000 0.290 3 V C -0.230 175.993 176.094 0.215 0.000 1.030 3 V CA -0.622 61.812 62.300 0.223 0.000 0.881 3 V CB 2.187 34.163 31.823 0.254 0.000 0.983 3 V HN 0.507 nan 8.190 nan 0.000 0.445 4 L N 5.660 126.998 121.223 0.191 0.000 2.319 4 L HA 0.621 4.871 4.340 -0.150 0.000 0.281 4 L C -1.105 175.846 176.870 0.135 0.000 1.005 4 L CA -0.437 54.485 54.840 0.136 0.000 0.828 4 L CB 1.114 43.216 42.059 0.071 0.000 1.227 4 L HN 0.644 nan 8.230 nan 0.000 0.415 5 F N 5.669 125.574 119.950 -0.075 0.000 2.422 5 F HA 0.695 5.134 4.527 -0.147 0.000 0.333 5 F C -1.000 174.669 175.800 -0.219 0.000 1.095 5 F CA -0.486 57.370 58.000 -0.239 0.000 1.038 5 F CB 1.601 40.399 39.000 -0.336 0.000 1.156 5 F HN 0.103 nan 8.300 nan 0.000 0.483 6 V N 4.791 124.045 119.914 -1.101 0.000 2.531 6 V HA 0.303 4.333 4.120 -0.150 0.000 0.301 6 V C -1.278 174.084 176.094 -1.221 0.000 1.034 6 V CA -0.721 61.081 62.300 -0.831 0.000 0.865 6 V CB 1.640 33.228 31.823 -0.393 0.000 0.995 6 V HN 0.779 nan 8.190 nan 0.000 0.424 7 D N 3.161 123.115 120.400 -0.743 0.000 2.498 7 D HA 0.609 5.159 4.640 -0.150 0.000 0.247 7 D C -1.026 175.123 176.300 -0.251 0.000 1.070 7 D CA -0.418 53.221 54.000 -0.601 0.000 0.842 7 D CB 1.316 41.994 40.800 -0.203 0.000 1.361 7 D HN 0.222 nan 8.370 nan 0.000 0.484 8 F N 1.945 121.695 119.950 -0.333 0.000 2.420 8 F HA 0.255 4.683 4.527 -0.165 0.000 0.352 8 F C 0.574 176.289 175.800 -0.141 0.000 1.108 8 F CA -1.169 56.658 58.000 -0.289 0.000 1.162 8 F CB 0.268 38.929 39.000 -0.565 0.000 1.118 8 F HN 0.205 nan 8.300 nan 0.000 0.510 9 D N 3.584 124.048 120.400 0.107 0.000 2.450 9 D HA -0.052 4.498 4.640 -0.150 0.000 0.247 9 D C 0.624 176.894 176.300 -0.050 0.000 1.162 9 D CA 0.163 54.242 54.000 0.131 0.000 0.879 9 D CB -0.040 40.893 40.800 0.223 0.000 1.163 9 D HN 0.697 nan 8.370 nan 0.000 0.472 10 Y N -0.018 120.353 120.300 0.119 0.000 2.935 10 Y HA -0.373 4.088 4.550 -0.148 0.000 0.218 10 Y C 0.860 176.783 175.900 0.039 0.000 1.121 10 Y CA -0.374 57.736 58.100 0.018 0.000 1.022 10 Y CB -2.414 36.050 38.460 0.007 0.000 1.179 10 Y HN 0.292 nan 8.280 nan 0.000 0.541 11 F N 1.264 121.075 119.950 -0.231 0.000 2.039 11 F HA -0.362 4.079 4.527 -0.143 0.000 0.296 11 F C 2.158 177.822 175.800 -0.226 0.000 1.119 11 F CA 2.256 60.120 58.000 -0.227 0.000 1.211 11 F CB -0.834 38.105 39.000 -0.103 0.000 0.956 11 F HN 0.350 nan 8.300 nan 0.000 0.496 12 Y N 0.106 120.115 120.300 -0.485 0.000 2.165 12 Y HA -0.119 4.341 4.550 -0.151 0.000 0.286 12 Y C 2.662 178.180 175.900 -0.636 0.000 1.155 12 Y CA 0.743 58.213 58.100 -1.051 0.000 1.164 12 Y CB -1.916 36.090 38.460 -0.756 0.000 0.978 12 Y HN 0.166 nan 8.280 nan 0.000 0.513 13 A N -0.289 122.475 122.820 -0.093 0.000 1.930 13 A HA -0.220 4.010 4.320 -0.150 0.000 0.217 13 A C 2.299 179.902 177.584 0.032 0.000 1.175 13 A CA 1.576 53.638 52.037 0.042 0.000 0.627 13 A CB -0.761 18.353 19.000 0.189 0.000 0.815 13 A HN 0.522 nan 8.150 nan 0.000 0.443 14 Q N -0.290 119.425 119.800 -0.143 0.000 2.079 14 Q HA -0.117 4.133 4.340 -0.150 0.000 0.200 14 Q C 1.983 177.880 176.000 -0.172 0.000 0.974 14 Q CA 1.718 57.362 55.803 -0.265 0.000 0.840 14 Q CB -0.165 28.149 28.738 -0.706 0.000 0.898 14 Q HN 0.429 nan 8.270 nan 0.000 0.430 15 V N 1.453 121.192 119.914 -0.291 0.000 2.343 15 V HA -0.238 3.792 4.120 -0.150 0.000 0.247 15 V C 2.186 178.246 176.094 -0.057 0.000 1.051 15 V CA 1.810 63.983 62.300 -0.211 0.000 1.036 15 V CB -0.462 31.152 31.823 -0.347 0.000 0.654 15 V HN 0.364 nan 8.190 nan 0.000 0.451 16 E N 0.015 120.200 120.200 -0.026 0.000 2.110 16 E HA -0.218 4.042 4.350 -0.150 0.000 0.193 16 E C 2.186 178.808 176.600 0.036 0.000 0.988 16 E CA 1.163 57.591 56.400 0.046 0.000 0.804 16 E CB -0.194 29.550 29.700 0.073 0.000 0.745 16 E HN 0.712 nan 8.360 nan 0.000 0.458 17 E N 0.319 120.542 120.200 0.038 0.000 2.150 17 E HA -0.098 4.162 4.350 -0.150 0.000 0.193 17 E C 2.196 178.816 176.600 0.034 0.000 0.985 17 E CA 0.752 57.185 56.400 0.056 0.000 0.814 17 E CB 0.103 29.865 29.700 0.104 0.000 0.752 17 E HN 0.034 nan 8.360 nan 0.000 0.466 18 V N 1.022 120.943 119.914 0.013 0.000 2.379 18 V HA -0.197 3.833 4.120 -0.150 0.000 0.245 18 V C 2.004 178.104 176.094 0.009 0.000 1.044 18 V CA 1.153 63.456 62.300 0.006 0.000 1.036 18 V CB -0.172 31.644 31.823 -0.012 0.000 0.664 18 V HN 0.191 nan 8.190 nan 0.000 0.453 19 L N 0.357 121.587 121.223 0.011 0.000 2.465 19 L HA 0.107 4.357 4.340 -0.150 0.000 0.224 19 L C 0.959 177.838 176.870 0.015 0.000 1.145 19 L CA 1.253 56.100 54.840 0.012 0.000 0.834 19 L CB -0.507 41.561 42.059 0.015 0.000 0.944 19 L HN 0.405 nan 8.230 nan 0.000 0.451 20 N N -1.451 117.262 118.700 0.021 0.000 2.751 20 N HA 0.185 4.835 4.740 -0.150 0.000 0.234 20 N C -2.211 173.315 175.510 0.027 0.000 1.403 20 N CA -1.320 51.743 53.050 0.023 0.000 0.747 20 N CB 1.005 39.507 38.487 0.026 0.000 1.326 20 N HN -0.217 nan 8.380 nan 0.000 0.532 21 P HA -0.170 nan 4.420 nan 0.000 0.219 21 P C 1.294 178.611 177.300 0.028 0.000 1.144 21 P CA 1.376 64.492 63.100 0.027 0.000 0.806 21 P CB 0.271 31.983 31.700 0.021 0.000 0.771 22 S N -1.142 114.573 115.700 0.025 0.000 2.442 22 S HA -0.123 4.257 4.470 -0.150 0.000 0.236 22 S C 1.779 176.396 174.600 0.029 0.000 1.007 22 S CA 0.960 59.175 58.200 0.025 0.000 0.965 22 S CB -1.503 61.709 63.200 0.022 0.000 0.773 22 S HN 0.137 nan 8.310 nan 0.000 0.504 23 L N 0.455 121.698 121.223 0.033 0.000 2.275 23 L HA 0.094 4.343 4.340 -0.150 0.000 0.215 23 L C 1.319 178.215 176.870 0.043 0.000 1.119 23 L CA 0.577 55.439 54.840 0.037 0.000 0.790 23 L CB -0.516 41.568 42.059 0.041 0.000 0.919 23 L HN 0.195 nan 8.230 nan 0.000 0.443 24 K N 0.646 121.075 120.400 0.049 0.000 2.524 24 K HA 0.037 4.267 4.320 -0.150 0.000 0.279 24 K C 1.167 177.792 176.600 0.042 0.000 0.993 24 K CA 0.883 57.203 56.287 0.056 0.000 1.030 24 K CB 0.296 32.829 32.500 0.055 0.000 0.891 24 K HN 0.299 nan 8.250 nan 0.000 0.488 25 G N 2.586 111.410 108.800 0.040 0.000 2.253 25 G HA2 -0.297 3.573 3.960 -0.150 0.000 0.251 25 G HA3 -0.297 3.573 3.960 -0.150 0.000 0.251 25 G C -0.194 174.726 174.900 0.034 0.000 0.998 25 G CA 0.262 45.381 45.100 0.032 0.000 0.621 25 G HN 0.549 nan 8.290 nan 0.000 0.524 26 K N 1.855 122.275 120.400 0.032 0.000 2.118 26 K HA 0.537 4.767 4.320 -0.150 0.000 0.254 26 K C -2.543 174.068 176.600 0.019 0.000 0.961 26 K CA -1.973 54.332 56.287 0.030 0.000 0.876 26 K CB 1.890 34.404 32.500 0.023 0.000 1.077 26 K HN 0.053 nan 8.250 nan 0.000 0.440 27 P HA 0.029 nan 4.420 nan 0.000 0.271 27 P C -0.736 176.523 177.300 -0.069 0.000 1.220 27 P CA -0.144 62.951 63.100 -0.009 0.000 0.768 27 P CB 0.726 32.439 31.700 0.021 0.000 0.848 28 V N 4.458 124.324 119.914 -0.079 0.000 2.540 28 V HA 0.351 4.381 4.120 -0.150 0.000 0.302 28 V C 0.078 176.092 176.094 -0.133 0.000 1.035 28 V CA -0.671 61.575 62.300 -0.091 0.000 0.873 28 V CB 2.421 34.242 31.823 -0.003 0.000 0.992 28 V HN 0.261 nan 8.190 nan 0.000 0.428 29 V N 5.035 124.824 119.914 -0.208 0.000 2.419 29 V HA 0.352 4.381 4.120 -0.150 0.000 0.287 29 V C -0.226 175.842 176.094 -0.043 0.000 1.017 29 V CA -0.612 61.579 62.300 -0.182 0.000 0.844 29 V CB 1.721 33.304 31.823 -0.401 0.000 1.011 29 V HN 0.596 nan 8.190 nan 0.000 0.429 30 V N 3.998 123.931 119.914 0.033 0.000 2.488 30 V HA 0.355 4.385 4.120 -0.150 0.000 0.277 30 V C 0.256 176.394 176.094 0.072 0.000 1.046 30 V CA 0.036 62.399 62.300 0.104 0.000 0.986 30 V CB 1.044 32.959 31.823 0.153 0.000 0.989 30 V HN 1.008 nan 8.190 nan 0.000 0.475 31 C N 4.054 123.374 119.300 0.032 0.000 2.848 31 C HA 0.659 5.029 4.460 -0.150 0.000 0.317 31 C C 0.059 174.943 174.990 -0.177 0.000 1.260 31 C CA -0.877 58.042 59.018 -0.165 0.000 1.656 31 C CB 1.849 29.273 27.740 -0.526 0.000 2.174 31 C HN 0.552 nan 8.230 nan 0.000 0.479 32 V N 2.178 121.969 119.914 -0.206 0.000 2.277 32 V HA 0.265 4.294 4.120 -0.150 0.000 0.269 32 V C -0.649 175.328 176.094 -0.195 0.000 1.036 32 V CA -0.024 62.218 62.300 -0.096 0.000 0.821 32 V CB -0.274 31.533 31.823 -0.027 0.000 1.052 32 V HN 0.682 nan 8.190 nan 0.000 0.462 33 F N 3.583 123.535 119.950 0.003 0.000 2.494 33 F HA 0.101 4.538 4.527 -0.150 0.000 0.369 33 F C 1.891 177.659 175.800 -0.055 0.000 1.098 33 F CA 0.251 58.232 58.000 -0.031 0.000 1.154 33 F CB 1.084 40.072 39.000 -0.020 0.000 1.103 33 F HN 0.616 nan 8.300 nan 0.000 0.549 34 S N 1.723 117.419 115.700 -0.007 0.000 2.515 34 S HA 0.082 4.462 4.470 -0.150 0.000 0.231 34 S C 1.860 176.437 174.600 -0.039 0.000 0.987 34 S CA 0.406 58.581 58.200 -0.042 0.000 0.936 34 S CB -0.439 62.698 63.200 -0.105 0.000 0.766 34 S HN 1.178 nan 8.310 nan 0.000 0.528 35 G N 1.739 110.521 108.800 -0.030 0.000 2.159 35 G HA2 -0.315 3.555 3.960 -0.150 0.000 0.256 35 G HA3 -0.315 3.555 3.960 -0.150 0.000 0.256 35 G C 0.958 175.818 174.900 -0.067 0.000 0.977 35 G CA 0.397 45.481 45.100 -0.026 0.000 0.652 35 G HN 0.554 nan 8.290 nan 0.000 0.531 36 R N -0.779 119.606 120.500 -0.191 0.000 2.115 36 R HA 0.357 4.607 4.340 -0.150 0.000 0.226 36 R C 0.993 177.322 176.300 0.047 0.000 1.100 36 R CA 1.644 57.668 56.100 -0.126 0.000 0.980 36 R CB -0.075 30.092 30.300 -0.221 0.000 0.875 36 R HN 0.983 nan 8.270 nan 0.000 0.445 37 F N -2.438 117.538 119.950 0.044 0.000 2.878 37 F HA 0.193 4.630 4.527 -0.150 0.000 0.322 37 F C -1.150 174.682 175.800 0.053 0.000 1.154 37 F CA -1.876 56.146 58.000 0.036 0.000 0.896 37 F CB 0.731 39.746 39.000 0.025 0.000 1.313 37 F HN -0.258 nan 8.300 nan 0.000 0.451 38 E N 1.505 121.899 120.200 0.323 0.000 2.905 38 E HA 0.086 4.346 4.350 -0.150 0.000 0.240 38 E C -0.355 176.395 176.600 0.250 0.000 0.990 38 E CA 1.550 58.077 56.400 0.212 0.000 0.954 38 E CB -0.359 29.435 29.700 0.156 0.000 0.908 38 E HN 0.653 nan 8.360 nan 0.000 0.532 39 D N 1.899 122.423 120.400 0.207 0.000 3.090 39 D HA -0.180 4.370 4.640 -0.150 0.000 0.215 39 D C -0.479 175.843 176.300 0.037 0.000 1.140 39 D CA 1.293 55.432 54.000 0.232 0.000 0.937 39 D CB -1.731 39.167 40.800 0.164 0.000 1.108 39 D HN 0.515 nan 8.370 nan 0.000 0.420 40 S N -0.377 115.183 115.700 -0.234 0.000 2.576 40 S HA 0.581 4.961 4.470 -0.150 0.000 0.276 40 S C 0.872 175.313 174.600 -0.265 0.000 1.339 40 S CA 0.653 58.517 58.200 -0.559 0.000 1.039 40 S CB 2.251 64.696 63.200 -1.259 0.000 0.902 40 S HN 1.142 nan 8.310 nan 0.000 0.516 41 G N 0.502 109.177 108.800 -0.209 0.000 2.371 41 G HA2 0.509 4.379 3.960 -0.150 0.000 0.663 41 G HA3 0.509 4.379 3.960 -0.150 0.000 0.663 41 G C -0.678 174.139 174.900 -0.138 0.000 1.311 41 G CA -0.388 44.613 45.100 -0.166 0.000 0.985 41 G HN 1.746 nan 8.290 nan 0.000 0.566 42 A N -1.164 121.582 122.820 -0.123 0.000 2.384 42 A HA 0.913 5.143 4.320 -0.150 0.000 0.312 42 A C 0.140 177.670 177.584 -0.090 0.000 1.113 42 A CA -0.160 51.829 52.037 -0.081 0.000 0.779 42 A CB 1.753 20.730 19.000 -0.037 0.000 1.307 42 A HN 1.941 nan 8.150 nan 0.000 0.436 43 V N 1.175 121.061 119.914 -0.047 0.000 2.715 43 V HA 0.354 4.384 4.120 -0.150 0.000 0.299 43 V C 1.324 177.421 176.094 0.005 0.000 1.054 43 V CA 0.873 63.158 62.300 -0.024 0.000 1.077 43 V CB 0.858 32.684 31.823 0.004 0.000 0.972 43 V HN 1.171 nan 8.190 nan 0.000 0.484 44 A N 3.833 126.679 122.820 0.043 0.000 1.919 44 A HA 0.364 4.594 4.320 -0.150 0.000 0.211 44 A C 1.045 178.677 177.584 0.080 0.000 1.310 44 A CA 1.086 53.193 52.037 0.117 0.000 0.651 44 A CB 0.241 19.387 19.000 0.244 0.000 0.996 44 A HN 0.878 nan 8.150 nan 0.000 0.479 45 T N -2.305 112.297 114.554 0.079 0.000 2.932 45 T HA 0.643 4.902 4.350 -0.150 0.000 0.318 45 T C -1.116 173.581 174.700 -0.005 0.000 1.265 45 T CA 0.095 62.192 62.100 -0.004 0.000 1.036 45 T CB 1.430 70.239 68.868 -0.097 0.000 1.209 45 T HN 1.209 nan 8.240 nan 0.000 0.484 46 A N 3.306 126.093 122.820 -0.055 0.000 2.380 46 A HA 0.814 5.044 4.320 -0.150 0.000 0.315 46 A C 0.117 177.618 177.584 -0.138 0.000 1.101 46 A CA -0.985 51.003 52.037 -0.081 0.000 0.771 46 A CB 1.211 20.151 19.000 -0.100 0.000 1.287 46 A HN 1.102 nan 8.150 nan 0.000 0.436 47 N N -0.070 118.545 118.700 -0.141 0.000 2.327 47 N HA 0.144 4.794 4.740 -0.150 0.000 0.257 47 N C 0.264 175.534 175.510 -0.399 0.000 1.281 47 N CA 0.044 52.884 53.050 -0.350 0.000 0.942 47 N CB -0.183 38.144 38.487 -0.268 0.000 1.199 47 N HN 0.548 nan 8.380 nan 0.000 0.532 48 Y N -1.053 118.975 120.300 -0.454 0.000 2.293 48 Y HA -0.059 4.400 4.550 -0.151 0.000 0.291 48 Y C 1.964 177.760 175.900 -0.175 0.000 1.137 48 Y CA 1.303 59.239 58.100 -0.273 0.000 1.202 48 Y CB -0.214 38.082 38.460 -0.273 0.000 0.990 48 Y HN 0.554 nan 8.280 nan 0.000 0.537 49 E N -0.114 120.072 120.200 -0.024 0.000 2.160 49 E HA -0.183 4.077 4.350 -0.150 0.000 0.195 49 E C 2.237 178.870 176.600 0.055 0.000 0.991 49 E CA 1.194 57.602 56.400 0.013 0.000 0.810 49 E CB -0.351 29.366 29.700 0.027 0.000 0.742 49 E HN 0.447 nan 8.360 nan 0.000 0.466 50 A N 0.289 123.111 122.820 0.002 0.000 1.975 50 A HA -0.026 4.203 4.320 -0.150 0.000 0.215 50 A C 1.917 179.518 177.584 0.029 0.000 1.170 50 A CA 0.696 52.763 52.037 0.050 0.000 0.656 50 A CB -0.099 18.876 19.000 -0.042 0.000 0.821 50 A HN 0.057 nan 8.150 nan 0.000 0.449 51 R N 0.028 120.475 120.500 -0.089 0.000 2.148 51 R HA -0.105 4.144 4.340 -0.150 0.000 0.227 51 R C 2.147 178.388 176.300 -0.099 0.000 1.103 51 R CA 1.317 57.348 56.100 -0.115 0.000 0.983 51 R CB -0.283 29.872 30.300 -0.242 0.000 0.874 51 R HN 0.612 nan 8.270 nan 0.000 0.451 52 K N 0.750 121.058 120.400 -0.154 0.000 2.127 52 K HA -0.169 4.061 4.320 -0.150 0.000 0.208 52 K C 0.446 176.768 176.600 -0.465 0.000 1.047 52 K CA 1.478 57.558 56.287 -0.345 0.000 0.927 52 K CB -0.019 32.172 32.500 -0.515 0.000 0.716 52 K HN 0.099 nan 8.250 nan 0.000 0.450 53 F N -0.029 119.913 119.950 -0.013 0.000 2.730 53 F HA 0.306 4.743 4.527 -0.150 0.000 0.295 53 F C 1.255 177.051 175.800 -0.006 0.000 1.143 53 F CA 0.223 58.221 58.000 -0.004 0.000 1.367 53 F CB 0.840 39.842 39.000 0.003 0.000 0.970 53 F HN 0.295 nan 8.300 nan 0.000 0.514 54 G N -0.080 108.767 108.800 0.078 0.000 2.179 54 G HA2 -0.282 3.588 3.960 -0.150 0.000 0.260 54 G HA3 -0.282 3.588 3.960 -0.150 0.000 0.260 54 G C 0.151 175.081 174.900 0.049 0.000 0.977 54 G CA 0.129 45.261 45.100 0.054 0.000 0.641 54 G HN 0.165 nan 8.290 nan 0.000 0.533 55 V N 2.160 122.114 119.914 0.066 0.000 2.470 55 V HA 0.557 4.586 4.120 -0.150 0.000 0.276 55 V C 0.614 176.700 176.094 -0.014 0.000 1.040 55 V CA 1.079 63.404 62.300 0.042 0.000 1.008 55 V CB 0.853 32.710 31.823 0.058 0.000 0.990 55 V HN 0.783 nan 8.190 nan 0.000 0.477 56 K N 3.840 124.231 120.400 -0.016 0.000 2.578 56 K HA 0.822 5.052 4.320 -0.150 0.000 0.287 56 K C -0.574 176.008 176.600 -0.030 0.000 1.010 56 K CA -0.898 55.362 56.287 -0.046 0.000 0.889 56 K CB 1.582 34.048 32.500 -0.056 0.000 1.514 56 K HN 0.585 nan 8.250 nan 0.000 0.424 57 A N 0.358 123.153 122.820 -0.042 0.000 2.600 57 A HA 0.317 4.547 4.320 -0.150 0.000 0.244 57 A C 1.375 178.952 177.584 -0.011 0.000 1.016 57 A CA 1.522 53.544 52.037 -0.024 0.000 0.778 57 A CB -1.606 17.373 19.000 -0.034 0.000 0.920 57 A HN 1.635 nan 8.150 nan 0.000 0.513 58 G N 1.362 110.160 108.800 -0.002 0.000 2.225 58 G HA2 -0.268 3.602 3.960 -0.150 0.000 0.254 58 G HA3 -0.268 3.602 3.960 -0.150 0.000 0.254 58 G C 0.432 175.331 174.900 -0.000 0.000 0.988 58 G CA 0.531 45.630 45.100 -0.000 0.000 0.625 58 G HN 2.049 nan 8.290 nan 0.000 0.527 59 I N -0.724 119.847 120.570 0.003 0.000 2.764 59 I HA 0.674 4.753 4.170 -0.150 0.000 0.294 59 I C -2.112 174.008 176.117 0.006 0.000 1.045 59 I CA -2.599 58.707 61.300 0.009 0.000 1.340 59 I CB 0.837 38.848 38.000 0.018 0.000 1.436 59 I HN -0.118 nan 8.210 nan 0.000 0.567 60 P HA 0.153 nan 4.420 nan 0.000 0.266 60 P C 0.612 177.915 177.300 0.004 0.000 1.195 60 P CA 0.123 63.225 63.100 0.004 0.000 0.768 60 P CB 0.650 32.365 31.700 0.024 0.000 0.838 61 I N 2.367 122.918 120.570 -0.032 0.000 2.163 61 I HA -0.250 3.830 4.170 -0.150 0.000 0.243 61 I C 2.200 178.307 176.117 -0.017 0.000 1.085 61 I CA 1.452 62.730 61.300 -0.037 0.000 1.347 61 I CB -0.442 37.466 38.000 -0.153 0.000 1.044 61 I HN 0.175 nan 8.210 nan 0.000 0.408 62 V N 0.645 120.562 119.914 0.005 0.000 2.380 62 V HA -0.282 3.747 4.120 -0.150 0.000 0.251 62 V C 2.525 178.629 176.094 0.017 0.000 1.063 62 V CA 1.821 64.135 62.300 0.022 0.000 1.055 62 V CB -0.569 31.302 31.823 0.079 0.000 0.657 62 V HN 0.419 nan 8.190 nan 0.000 0.455 63 E N -0.113 120.104 120.200 0.029 0.000 2.107 63 E HA -0.082 4.178 4.350 -0.150 0.000 0.191 63 E C 2.371 179.001 176.600 0.050 0.000 0.982 63 E CA 1.323 57.743 56.400 0.035 0.000 0.809 63 E CB -0.539 29.182 29.700 0.036 0.000 0.756 63 E HN 0.569 nan 8.360 nan 0.000 0.459 64 A N 1.628 124.494 122.820 0.076 0.000 1.940 64 A HA -0.207 4.023 4.320 -0.150 0.000 0.219 64 A C 2.046 179.729 177.584 0.166 0.000 1.176 64 A CA 1.562 53.691 52.037 0.153 0.000 0.631 64 A CB -0.339 18.819 19.000 0.262 0.000 0.814 64 A HN 0.110 nan 8.150 nan 0.000 0.446 65 K N -0.435 119.982 120.400 0.027 0.000 2.217 65 K HA -0.070 4.160 4.320 -0.150 0.000 0.202 65 K C 1.944 178.539 176.600 -0.008 0.000 1.051 65 K CA 1.229 57.475 56.287 -0.068 0.000 0.952 65 K CB -0.077 32.277 32.500 -0.243 0.000 0.736 65 K HN 0.455 nan 8.250 nan 0.000 0.453 66 K N 0.725 121.129 120.400 0.007 0.000 2.031 66 K HA -0.032 4.197 4.320 -0.150 0.000 0.205 66 K C 2.067 178.672 176.600 0.009 0.000 1.049 66 K CA 1.097 57.387 56.287 0.006 0.000 0.939 66 K CB -0.040 32.466 32.500 0.010 0.000 0.717 66 K HN 0.052 nan 8.250 nan 0.000 0.438 67 I N 0.731 121.318 120.570 0.027 0.000 2.202 67 I HA -0.191 3.889 4.170 -0.150 0.000 0.242 67 I C 1.041 177.135 176.117 -0.039 0.000 1.091 67 I CA 1.073 62.383 61.300 0.017 0.000 1.368 67 I CB 0.086 38.123 38.000 0.061 0.000 1.058 67 I HN 0.045 nan 8.210 nan 0.000 0.410 68 L N 2.186 123.418 121.223 0.015 0.000 2.679 68 L HA 0.238 4.488 4.340 -0.150 0.000 0.238 68 L C -1.490 175.441 176.870 0.100 0.000 1.330 68 L CA -1.152 53.677 54.840 -0.017 0.000 0.935 68 L CB 0.777 42.839 42.059 0.005 0.000 1.243 68 L HN -0.044 nan 8.230 nan 0.000 0.484 69 P HA -0.157 nan 4.420 nan 0.000 0.218 69 P C 0.440 177.805 177.300 0.108 0.000 1.148 69 P CA 1.314 64.445 63.100 0.052 0.000 0.822 69 P CB 0.259 31.960 31.700 0.001 0.000 0.784 70 N N -0.448 118.297 118.700 0.075 0.000 2.276 70 N HA 0.195 4.844 4.740 -0.150 0.000 0.212 70 N C 0.762 176.335 175.510 0.104 0.000 1.127 70 N CA -0.049 53.051 53.050 0.084 0.000 0.834 70 N CB 0.248 38.751 38.487 0.027 0.000 1.014 70 N HN 0.135 nan 8.380 nan 0.000 0.491 71 A N 0.426 123.337 122.820 0.151 0.000 2.327 71 A HA 0.344 4.574 4.320 -0.150 0.000 0.255 71 A C 0.403 177.983 177.584 -0.008 0.000 1.099 71 A CA -0.206 51.828 52.037 -0.006 0.000 0.801 71 A CB 0.512 19.396 19.000 -0.194 0.000 1.062 71 A HN 0.018 nan 8.150 nan 0.000 0.496 72 V N 1.076 120.918 119.914 -0.120 0.000 2.385 72 V HA 0.229 4.259 4.120 -0.150 0.000 0.269 72 V C -1.036 174.950 176.094 -0.179 0.000 1.043 72 V CA 0.110 62.390 62.300 -0.033 0.000 0.906 72 V CB -0.227 31.595 31.823 -0.001 0.000 0.995 72 V HN 0.631 nan 8.190 nan 0.000 0.467 73 Y N 5.759 126.121 120.300 0.103 0.000 2.335 73 Y HA 0.671 5.131 4.550 -0.149 0.000 0.339 73 Y C 0.079 176.100 175.900 0.202 0.000 0.987 73 Y CA -0.455 57.741 58.100 0.160 0.000 1.140 73 Y CB 1.328 39.917 38.460 0.214 0.000 1.173 73 Y HN 0.448 nan 8.280 nan 0.000 0.486 74 L N 6.207 127.607 121.223 0.296 0.000 2.370 74 L HA 0.608 4.858 4.340 -0.150 0.000 0.266 74 L C -2.495 174.605 176.870 0.382 0.000 1.002 74 L CA -2.401 52.605 54.840 0.278 0.000 0.818 74 L CB 2.504 44.662 42.059 0.166 0.000 1.325 74 L HN 0.377 nan 8.230 nan 0.000 0.418 75 P HA 0.102 nan 4.420 nan 0.000 0.278 75 P C -0.704 176.726 177.300 0.217 0.000 1.238 75 P CA -0.518 62.825 63.100 0.404 0.000 0.794 75 P CB 0.954 32.807 31.700 0.254 0.000 0.955 76 M N 2.994 122.698 119.600 0.173 0.000 2.269 76 M HA -0.005 4.385 4.480 -0.150 0.000 0.350 76 M C 0.818 177.083 176.300 -0.059 0.000 1.429 76 M CA 0.979 56.337 55.300 0.096 0.000 1.063 76 M CB -0.337 32.292 32.600 0.048 0.000 1.841 76 M HN 0.287 nan 8.290 nan 0.000 0.455 77 R N 3.103 123.426 120.500 -0.295 0.000 2.724 77 R HA 0.105 4.355 4.340 -0.150 0.000 0.284 77 R C 0.717 176.367 176.300 -1.084 0.000 1.481 77 R CA -0.467 55.257 56.100 -0.628 0.000 1.652 77 R CB 0.607 30.564 30.300 -0.571 0.000 1.175 77 R HN 0.497 nan 8.270 nan 0.000 0.613 78 K N 1.833 121.900 120.400 -0.554 0.000 2.059 78 K HA -0.228 4.002 4.320 -0.150 0.000 0.212 78 K C 1.117 177.483 176.600 -0.390 0.000 1.050 78 K CA 1.918 57.974 56.287 -0.385 0.000 0.927 78 K CB 0.232 32.627 32.500 -0.176 0.000 0.714 78 K HN 0.414 nan 8.250 nan 0.000 0.447 79 E N -0.663 119.335 120.200 -0.337 0.000 2.058 79 E HA -0.170 4.090 4.350 -0.150 0.000 0.194 79 E C 1.985 178.411 176.600 -0.291 0.000 0.997 79 E CA 1.550 57.789 56.400 -0.268 0.000 0.801 79 E CB -0.142 29.453 29.700 -0.175 0.000 0.746 79 E HN 0.058 nan 8.360 nan 0.000 0.450 80 V N 0.989 120.669 119.914 -0.390 0.000 2.261 80 V HA -0.279 3.751 4.120 -0.150 0.000 0.246 80 V C 2.107 178.087 176.094 -0.190 0.000 1.047 80 V CA 1.898 64.015 62.300 -0.306 0.000 1.015 80 V CB -0.765 30.833 31.823 -0.375 0.000 0.642 80 V HN 0.247 nan 8.190 nan 0.000 0.446 81 Y N 0.769 120.977 120.300 -0.153 0.000 2.224 81 Y HA -0.213 4.246 4.550 -0.151 0.000 0.289 81 Y C 2.609 178.558 175.900 0.081 0.000 1.146 81 Y CA 0.980 59.021 58.100 -0.099 0.000 1.182 81 Y CB -1.292 37.077 38.460 -0.152 0.000 0.983 81 Y HN 0.333 nan 8.280 nan 0.000 0.524 82 Q N -0.031 119.740 119.800 -0.047 0.000 2.084 82 Q HA -0.223 4.027 4.340 -0.150 0.000 0.202 82 Q C 2.258 178.200 176.000 -0.098 0.000 0.978 82 Q CA 1.673 57.211 55.803 -0.443 0.000 0.844 82 Q CB -0.263 27.655 28.738 -1.367 0.000 0.898 82 Q HN 0.597 nan 8.270 nan 0.000 0.426 83 Q N -0.276 119.492 119.800 -0.054 0.000 2.084 83 Q HA -0.135 4.115 4.340 -0.150 0.000 0.202 83 Q C 2.218 178.301 176.000 0.139 0.000 0.978 83 Q CA 1.409 57.250 55.803 0.064 0.000 0.844 83 Q CB 0.040 28.786 28.738 0.013 0.000 0.898 83 Q HN 0.208 nan 8.270 nan 0.000 0.426 84 V N 0.278 120.285 119.914 0.156 0.000 2.407 84 V HA -0.261 3.769 4.120 -0.150 0.000 0.248 84 V C 2.325 178.588 176.094 0.282 0.000 1.055 84 V CA 1.891 64.306 62.300 0.192 0.000 1.049 84 V CB -0.569 31.371 31.823 0.195 0.000 0.662 84 V HN 0.369 nan 8.190 nan 0.000 0.455 85 S N 0.742 116.714 115.700 0.453 0.000 2.356 85 S HA -0.203 4.177 4.470 -0.150 0.000 0.223 85 S C 2.324 177.123 174.600 0.332 0.000 1.032 85 S CA 2.130 60.603 58.200 0.454 0.000 1.005 85 S CB -0.411 63.158 63.200 0.615 0.000 0.867 85 S HN 0.813 nan 8.310 nan 0.000 0.449 86 S N 1.576 117.502 115.700 0.376 0.000 2.399 86 S HA -0.058 4.322 4.470 -0.150 0.000 0.231 86 S C 1.961 176.651 174.600 0.150 0.000 1.022 86 S CA 0.746 59.108 58.200 0.269 0.000 0.983 86 S CB -0.606 62.784 63.200 0.316 0.000 0.803 86 S HN 0.589 nan 8.310 nan 0.000 0.480 87 R N 0.820 121.395 120.500 0.126 0.000 2.075 87 R HA 0.129 4.379 4.340 -0.150 0.000 0.232 87 R C 2.326 178.647 176.300 0.033 0.000 1.126 87 R CA 1.620 57.760 56.100 0.066 0.000 0.963 87 R CB -0.617 29.713 30.300 0.050 0.000 0.858 87 R HN 0.470 nan 8.270 nan 0.000 0.435 88 I N 0.539 121.110 120.570 0.002 0.000 2.315 88 I HA -0.265 3.814 4.170 -0.150 0.000 0.248 88 I C 2.313 178.444 176.117 0.024 0.000 1.117 88 I CA 0.971 62.219 61.300 -0.088 0.000 1.404 88 I CB -0.189 37.556 38.000 -0.425 0.000 1.071 88 I HN 0.127 nan 8.210 nan 0.000 0.419 89 M N 0.250 119.911 119.600 0.101 0.000 2.159 89 M HA -0.174 4.216 4.480 -0.150 0.000 0.263 89 M C 1.979 178.320 176.300 0.069 0.000 1.063 89 M CA 1.589 56.954 55.300 0.110 0.000 1.110 89 M CB -1.547 31.112 32.600 0.098 0.000 1.374 89 M HN 0.270 nan 8.290 nan 0.000 0.411 90 N N 0.857 119.590 118.700 0.054 0.000 2.104 90 N HA -0.086 4.564 4.740 -0.150 0.000 0.190 90 N C 1.909 177.438 175.510 0.032 0.000 1.024 90 N CA 1.158 54.229 53.050 0.035 0.000 0.853 90 N CB -0.471 38.033 38.487 0.029 0.000 1.008 90 N HN 0.386 nan 8.380 nan 0.000 0.424 91 L N 0.606 121.855 121.223 0.043 0.000 2.046 91 L HA -0.112 4.138 4.340 -0.150 0.000 0.208 91 L C 2.226 179.183 176.870 0.145 0.000 1.077 91 L CA 0.809 55.689 54.840 0.066 0.000 0.747 91 L CB -0.532 41.572 42.059 0.075 0.000 0.896 91 L HN 0.111 nan 8.230 nan 0.000 0.432 92 L N -0.584 120.731 121.223 0.153 0.000 2.131 92 L HA -0.196 4.054 4.340 -0.150 0.000 0.210 92 L C 2.751 179.731 176.870 0.183 0.000 1.092 92 L CA 1.089 56.062 54.840 0.223 0.000 0.759 92 L CB -0.527 41.607 42.059 0.126 0.000 0.903 92 L HN 0.203 nan 8.230 nan 0.000 0.435 93 R N -0.108 120.442 120.500 0.084 0.000 2.170 93 R HA -0.163 4.086 4.340 -0.150 0.000 0.242 93 R C 2.085 178.379 176.300 -0.010 0.000 1.145 93 R CA 0.978 57.101 56.100 0.038 0.000 0.984 93 R CB -0.131 30.178 30.300 0.015 0.000 0.869 93 R HN 0.333 nan 8.270 nan 0.000 0.455 94 E N -0.452 119.694 120.200 -0.090 0.000 2.204 94 E HA -0.161 4.099 4.350 -0.150 0.000 0.194 94 E C 1.377 177.768 176.600 -0.349 0.000 0.989 94 E CA 1.190 57.427 56.400 -0.272 0.000 0.824 94 E CB -0.095 29.319 29.700 -0.477 0.000 0.756 94 E HN 0.503 nan 8.360 nan 0.000 0.477 95 Y N -0.254 120.050 120.300 0.008 0.000 2.517 95 Y HA 0.169 4.728 4.550 0.014 0.000 0.281 95 Y C 1.060 176.971 175.900 0.019 0.000 1.125 95 Y CA 0.284 58.392 58.100 0.012 0.000 1.283 95 Y CB 0.682 39.148 38.460 0.010 0.000 1.042 95 Y HN -0.207 nan 8.280 nan 0.000 0.547 96 S N -1.264 114.512 115.700 0.125 0.000 2.543 96 S HA 0.265 4.645 4.470 -0.150 0.000 0.274 96 S C -0.142 174.492 174.600 0.056 0.000 1.149 96 S CA -0.700 57.553 58.200 0.088 0.000 0.866 96 S CB 0.913 64.177 63.200 0.107 0.000 1.111 96 S HN 0.137 nan 8.310 nan 0.000 0.457 97 E N 2.128 122.353 120.200 0.041 0.000 2.112 97 E HA 0.112 4.372 4.350 -0.150 0.000 0.190 97 E C -0.120 176.500 176.600 0.034 0.000 0.979 97 E CA 0.868 57.285 56.400 0.028 0.000 0.814 97 E CB -0.014 29.698 29.700 0.020 0.000 0.762 97 E HN 0.467 nan 8.360 nan 0.000 0.460 98 K N 1.240 121.667 120.400 0.045 0.000 2.219 98 K HA 0.349 4.579 4.320 -0.150 0.000 0.280 98 K C -0.659 175.982 176.600 0.068 0.000 1.104 98 K CA -0.050 56.267 56.287 0.049 0.000 0.925 98 K CB 0.558 33.089 32.500 0.051 0.000 1.261 98 K HN 0.090 nan 8.250 nan 0.000 0.445 99 I N 1.104 121.710 120.570 0.061 0.000 2.647 99 I HA 0.236 4.315 4.170 -0.150 0.000 0.295 99 I C -1.373 174.788 176.117 0.074 0.000 1.078 99 I CA -0.645 60.703 61.300 0.079 0.000 1.048 99 I CB 1.996 40.034 38.000 0.064 0.000 1.239 99 I HN 0.546 nan 8.210 nan 0.000 0.421 100 E N 8.098 128.372 120.200 0.123 0.000 2.235 100 E HA 0.377 4.637 4.350 -0.150 0.000 0.252 100 E C -1.350 175.343 176.600 0.154 0.000 0.886 100 E CA -0.622 55.848 56.400 0.116 0.000 0.767 100 E CB 1.216 30.979 29.700 0.104 0.000 1.205 100 E HN 0.566 nan 8.360 nan 0.000 0.421 101 I N 4.428 125.036 120.570 0.063 0.000 2.421 101 I HA 0.090 4.169 4.170 -0.150 0.000 0.291 101 I C 1.091 177.239 176.117 0.051 0.000 1.089 101 I CA 0.056 61.372 61.300 0.027 0.000 1.354 101 I CB 1.184 39.166 38.000 -0.030 0.000 1.413 101 I HN 0.664 nan 8.210 nan 0.000 0.513 102 A N 5.065 127.941 122.820 0.094 0.000 1.984 102 A HA 0.131 4.361 4.320 -0.150 0.000 0.214 102 A C 0.960 178.578 177.584 0.056 0.000 1.173 102 A CA 1.052 53.166 52.037 0.130 0.000 0.673 102 A CB 0.078 19.266 19.000 0.313 0.000 0.830 102 A HN 0.743 nan 8.150 nan 0.000 0.453 103 S N -2.747 112.953 115.700 -0.000 0.000 2.703 103 S HA 0.373 4.753 4.470 -0.150 0.000 0.273 103 S C 0.565 175.168 174.600 0.006 0.000 1.178 103 S CA 0.107 58.321 58.200 0.022 0.000 0.838 103 S CB -0.095 63.121 63.200 0.027 0.000 1.178 103 S HN 0.438 nan 8.310 nan 0.000 0.494 104 I N 1.079 121.727 120.570 0.130 0.000 2.530 104 I HA -0.129 3.951 4.170 -0.150 0.000 0.257 104 I C 1.314 177.410 176.117 -0.036 0.000 1.179 104 I CA 2.400 63.845 61.300 0.242 0.000 1.440 104 I CB -0.160 38.125 38.000 0.474 0.000 1.087 104 I HN 0.827 nan 8.210 nan 0.000 0.440 105 D N 0.173 120.384 120.400 -0.316 0.000 2.433 105 D HA 0.019 4.568 4.640 -0.150 0.000 0.211 105 D C 0.222 175.703 176.300 -1.367 0.000 1.114 105 D CA -0.128 53.319 54.000 -0.921 0.000 0.837 105 D CB 0.176 40.676 40.800 -0.500 0.000 0.984 105 D HN 0.670 nan 8.370 nan 0.000 0.505 106 E N -0.832 118.838 120.200 -0.884 0.000 2.412 106 E HA 0.671 4.931 4.350 -0.150 0.000 0.279 106 E C -1.766 174.516 176.600 -0.529 0.000 0.984 106 E CA -1.336 54.553 56.400 -0.851 0.000 0.788 106 E CB 1.922 31.273 29.700 -0.581 0.000 1.277 106 E HN 0.045 nan 8.360 nan 0.000 0.455 107 A N 0.987 123.423 122.820 -0.639 0.000 2.608 107 A HA 0.609 4.839 4.320 -0.150 0.000 0.292 107 A C -2.175 175.218 177.584 -0.319 0.000 1.066 107 A CA -0.791 51.081 52.037 -0.274 0.000 0.676 107 A CB 1.083 19.986 19.000 -0.162 0.000 1.277 107 A HN 0.538 nan 8.150 nan 0.000 0.413 108 Y N 0.121 120.451 120.300 0.051 0.000 2.377 108 Y HA 0.660 5.118 4.550 -0.152 0.000 0.339 108 Y C -0.385 175.560 175.900 0.075 0.000 1.011 108 Y CA -0.749 57.430 58.100 0.131 0.000 1.093 108 Y CB 1.862 40.428 38.460 0.176 0.000 1.201 108 Y HN 0.495 nan 8.280 nan 0.000 0.455 109 L N 3.298 124.648 121.223 0.213 0.000 2.346 109 L HA 0.347 4.597 4.340 -0.150 0.000 0.276 109 L C -0.608 176.361 176.870 0.164 0.000 1.006 109 L CA -0.663 54.269 54.840 0.154 0.000 0.817 109 L CB 1.495 43.618 42.059 0.107 0.000 1.272 109 L HN 0.568 nan 8.230 nan 0.000 0.421 110 D N 3.535 124.016 120.400 0.134 0.000 2.359 110 D HA 0.281 4.831 4.640 -0.150 0.000 0.230 110 D C 0.352 176.714 176.300 0.103 0.000 1.118 110 D CA -0.242 53.830 54.000 0.120 0.000 0.844 110 D CB 0.989 41.845 40.800 0.094 0.000 1.059 110 D HN 0.532 nan 8.370 nan 0.000 0.493 111 I N 0.742 121.376 120.570 0.107 0.000 3.856 111 I HA 0.200 4.280 4.170 -0.150 0.000 0.330 111 I C 1.030 177.194 176.117 0.079 0.000 1.546 111 I CA -0.565 60.792 61.300 0.095 0.000 1.132 111 I CB 0.423 38.484 38.000 0.102 0.000 1.157 111 I HN -0.019 nan 8.210 nan 0.000 0.440 112 S N 1.661 117.404 115.700 0.071 0.000 2.420 112 S HA -0.146 4.234 4.470 -0.150 0.000 0.237 112 S C 1.201 175.823 174.600 0.036 0.000 1.023 112 S CA 1.837 60.068 58.200 0.050 0.000 0.991 112 S CB -0.233 62.995 63.200 0.047 0.000 0.792 112 S HN 0.619 nan 8.310 nan 0.000 0.488 113 D N -0.204 120.221 120.400 0.041 0.000 2.369 113 D HA 0.115 4.665 4.640 -0.150 0.000 0.211 113 D C 1.386 177.709 176.300 0.038 0.000 1.077 113 D CA 0.226 54.246 54.000 0.033 0.000 0.842 113 D CB 0.217 41.035 40.800 0.030 0.000 0.947 113 D HN 0.252 nan 8.370 nan 0.000 0.509 114 K N 0.593 121.023 120.400 0.051 0.000 2.334 114 K HA 0.123 4.353 4.320 -0.150 0.000 0.195 114 K C 0.930 177.564 176.600 0.057 0.000 1.045 114 K CA 0.302 56.625 56.287 0.059 0.000 1.004 114 K CB 1.613 34.163 32.500 0.083 0.000 0.837 114 K HN 0.106 nan 8.250 nan 0.000 0.510 115 V N -2.138 117.807 119.914 0.052 0.000 3.007 115 V HA 0.439 4.468 4.120 -0.150 0.000 0.311 115 V C 0.592 176.699 176.094 0.021 0.000 1.120 115 V CA -1.046 61.282 62.300 0.046 0.000 0.980 115 V CB 2.333 34.196 31.823 0.067 0.000 1.033 115 V HN -0.098 nan 8.190 nan 0.000 0.429 116 R N 1.044 121.550 120.500 0.011 0.000 2.173 116 R HA 0.262 4.512 4.340 -0.150 0.000 0.208 116 R C -0.199 176.070 176.300 -0.053 0.000 1.035 116 R CA 1.335 57.425 56.100 -0.015 0.000 1.004 116 R CB 0.124 30.418 30.300 -0.009 0.000 0.917 116 R HN 1.038 nan 8.270 nan 0.000 0.462 117 D N -4.003 116.372 120.400 -0.042 0.000 2.768 117 D HA -0.002 4.548 4.640 -0.150 0.000 0.327 117 D C -0.012 176.291 176.300 0.006 0.000 1.302 117 D CA -0.752 53.182 54.000 -0.109 0.000 0.897 117 D CB -0.193 40.560 40.800 -0.078 0.000 1.420 117 D HN -0.300 nan 8.370 nan 0.000 0.494 118 Y N -0.101 120.226 120.300 0.044 0.000 2.224 118 Y HA -0.008 4.444 4.550 -0.163 0.000 0.289 118 Y C 2.616 178.566 175.900 0.082 0.000 1.146 118 Y CA 1.556 59.694 58.100 0.065 0.000 1.182 118 Y CB -0.504 37.987 38.460 0.052 0.000 0.983 118 Y HN 0.487 nan 8.280 nan 0.000 0.524 119 R N 0.588 121.206 120.500 0.197 0.000 2.083 119 R HA -0.198 4.052 4.340 -0.150 0.000 0.237 119 R C 2.016 178.408 176.300 0.153 0.000 1.137 119 R CA 2.002 58.175 56.100 0.122 0.000 0.951 119 R CB -0.235 30.097 30.300 0.053 0.000 0.851 119 R HN 0.373 nan 8.270 nan 0.000 0.434 120 E N -0.468 119.807 120.200 0.125 0.000 2.150 120 E HA -0.124 4.136 4.350 -0.150 0.000 0.193 120 E C 1.879 178.562 176.600 0.137 0.000 0.985 120 E CA 0.911 57.378 56.400 0.112 0.000 0.814 120 E CB -0.015 29.730 29.700 0.076 0.000 0.752 120 E HN 0.505 nan 8.360 nan 0.000 0.466 121 A N 0.443 123.370 122.820 0.177 0.000 1.908 121 A HA -0.233 3.997 4.320 -0.150 0.000 0.218 121 A C 1.971 179.648 177.584 0.156 0.000 1.181 121 A CA 1.358 53.501 52.037 0.177 0.000 0.627 121 A CB -0.794 18.373 19.000 0.279 0.000 0.818 121 A HN 0.430 nan 8.150 nan 0.000 0.445 122 Y N 1.230 121.570 120.300 0.068 0.000 2.145 122 Y HA -0.246 4.220 4.550 -0.139 0.000 0.286 122 Y C 2.355 178.260 175.900 0.010 0.000 1.145 122 Y CA 2.178 60.295 58.100 0.029 0.000 1.148 122 Y CB -0.153 38.325 38.460 0.030 0.000 0.981 122 Y HN 0.338 nan 8.280 nan 0.000 0.507 123 N N 0.339 119.188 118.700 0.248 0.000 2.149 123 N HA -0.191 4.459 4.740 -0.150 0.000 0.188 123 N C 1.797 177.323 175.510 0.027 0.000 1.019 123 N CA 1.401 54.535 53.050 0.141 0.000 0.857 123 N CB -0.697 37.865 38.487 0.124 0.000 0.997 123 N HN 0.371 nan 8.380 nan 0.000 0.426 124 L N 1.072 122.307 121.223 0.020 0.000 2.046 124 L HA 0.023 4.273 4.340 -0.150 0.000 0.208 124 L C 2.097 178.873 176.870 -0.157 0.000 1.077 124 L CA 1.640 56.452 54.840 -0.046 0.000 0.747 124 L CB -1.125 40.930 42.059 -0.007 0.000 0.896 124 L HN 0.151 nan 8.230 nan 0.000 0.432 125 G N -0.571 108.133 108.800 -0.160 0.000 2.442 125 G HA2 -0.242 3.627 3.960 -0.150 0.000 0.219 125 G HA3 -0.242 3.627 3.960 -0.150 0.000 0.219 125 G C 1.598 176.347 174.900 -0.253 0.000 1.141 125 G CA 1.109 46.069 45.100 -0.235 0.000 0.763 125 G HN 0.441 nan 8.290 nan 0.000 0.554 126 L N -0.237 120.847 121.223 -0.232 0.000 2.093 126 L HA 0.016 4.266 4.340 -0.150 0.000 0.208 126 L C 2.715 179.510 176.870 -0.125 0.000 1.085 126 L CA 1.108 55.846 54.840 -0.170 0.000 0.755 126 L CB -0.343 41.656 42.059 -0.100 0.000 0.904 126 L HN 0.304 nan 8.230 nan 0.000 0.435 127 E N 0.825 120.952 120.200 -0.121 0.000 2.031 127 E HA -0.237 4.023 4.350 -0.150 0.000 0.193 127 E C 2.317 178.809 176.600 -0.179 0.000 0.994 127 E CA 1.343 57.686 56.400 -0.095 0.000 0.800 127 E CB -0.025 29.642 29.700 -0.054 0.000 0.752 127 E HN 0.394 nan 8.360 nan 0.000 0.447 128 I N 0.798 121.142 120.570 -0.376 0.000 2.163 128 I HA -0.323 3.757 4.170 -0.150 0.000 0.243 128 I C 2.401 178.390 176.117 -0.214 0.000 1.085 128 I CA 1.357 62.385 61.300 -0.453 0.000 1.347 128 I CB -0.181 37.484 38.000 -0.558 0.000 1.044 128 I HN 0.072 nan 8.210 nan 0.000 0.408 129 K N 0.439 120.731 120.400 -0.179 0.000 2.057 129 K HA -0.164 4.066 4.320 -0.150 0.000 0.207 129 K C 1.914 178.463 176.600 -0.086 0.000 1.049 129 K CA 1.466 57.678 56.287 -0.124 0.000 0.931 129 K CB -0.220 32.207 32.500 -0.122 0.000 0.714 129 K HN 0.280 nan 8.250 nan 0.000 0.440 130 N N 1.104 119.760 118.700 -0.073 0.000 2.166 130 N HA -0.160 4.490 4.740 -0.150 0.000 0.186 130 N C 1.632 177.131 175.510 -0.018 0.000 1.019 130 N CA 1.101 54.128 53.050 -0.037 0.000 0.856 130 N CB -0.124 38.350 38.487 -0.022 0.000 0.993 130 N HN 0.058 nan 8.380 nan 0.000 0.426 131 K N 1.636 122.033 120.400 -0.006 0.000 2.009 131 K HA 0.029 4.259 4.320 -0.150 0.000 0.210 131 K C 1.942 178.546 176.600 0.007 0.000 1.049 131 K CA 1.045 57.356 56.287 0.040 0.000 0.929 131 K CB -0.602 31.984 32.500 0.145 0.000 0.714 131 K HN 0.130 nan 8.250 nan 0.000 0.440 132 I N 0.458 121.012 120.570 -0.027 0.000 2.208 132 I HA -0.262 3.818 4.170 -0.150 0.000 0.245 132 I C 2.250 178.329 176.117 -0.063 0.000 1.097 132 I CA 0.944 62.204 61.300 -0.066 0.000 1.363 132 I CB -0.357 37.569 38.000 -0.123 0.000 1.051 132 I HN 0.174 nan 8.210 nan 0.000 0.413 133 L N 0.963 122.154 121.223 -0.053 0.000 2.046 133 L HA -0.239 4.010 4.340 -0.150 0.000 0.208 133 L C 2.506 179.361 176.870 -0.025 0.000 1.077 133 L CA 1.923 56.739 54.840 -0.041 0.000 0.747 133 L CB -0.640 41.399 42.059 -0.033 0.000 0.896 133 L HN 0.280 nan 8.230 nan 0.000 0.432 134 E N -0.772 119.418 120.200 -0.017 0.000 2.031 134 E HA -0.244 4.016 4.350 -0.150 0.000 0.193 134 E C 1.946 178.541 176.600 -0.008 0.000 0.994 134 E CA 1.168 57.564 56.400 -0.007 0.000 0.800 134 E CB 0.051 29.753 29.700 0.002 0.000 0.752 134 E HN 0.313 nan 8.360 nan 0.000 0.447 135 K N 0.184 120.578 120.400 -0.009 0.000 2.057 135 K HA -0.076 4.154 4.320 -0.150 0.000 0.206 135 K C 1.718 178.308 176.600 -0.017 0.000 1.050 135 K CA 1.212 57.493 56.287 -0.010 0.000 0.935 135 K CB 0.054 32.549 32.500 -0.008 0.000 0.715 135 K HN 0.242 nan 8.250 nan 0.000 0.439 136 E N -0.094 120.087 120.200 -0.031 0.000 2.601 136 E HA 0.076 4.336 4.350 -0.150 0.000 0.219 136 E C -0.345 176.236 176.600 -0.032 0.000 0.964 136 E CA -0.124 56.256 56.400 -0.033 0.000 1.050 136 E CB 0.810 30.479 29.700 -0.052 0.000 1.068 136 E HN 0.065 nan 8.360 nan 0.000 0.496 137 K N 0.892 121.273 120.400 -0.032 0.000 3.129 137 K HA -0.154 4.076 4.320 -0.150 0.000 0.273 137 K C -0.214 176.366 176.600 -0.034 0.000 1.123 137 K CA 0.571 56.843 56.287 -0.025 0.000 0.800 137 K CB -1.316 31.177 32.500 -0.012 0.000 1.238 137 K HN 0.180 nan 8.250 nan 0.000 0.492 138 I N 1.676 122.211 120.570 -0.059 0.000 2.406 138 I HA 0.125 4.205 4.170 -0.150 0.000 0.290 138 I C 1.160 177.227 176.117 -0.083 0.000 0.999 138 I CA -0.307 60.947 61.300 -0.078 0.000 1.124 138 I CB 1.780 39.712 38.000 -0.112 0.000 1.289 138 I HN 0.103 nan 8.210 nan 0.000 0.441 139 T N 4.321 118.840 114.554 -0.059 0.000 2.909 139 T HA 0.703 4.963 4.350 -0.150 0.000 0.289 139 T C -0.014 174.670 174.700 -0.027 0.000 1.005 139 T CA -0.564 61.514 62.100 -0.035 0.000 1.084 139 T CB 1.867 70.740 68.868 0.009 0.000 0.975 139 T HN 0.475 nan 8.240 nan 0.000 0.509 140 V N -0.822 119.080 119.914 -0.021 0.000 3.141 140 V HA 0.908 4.938 4.120 -0.150 0.000 0.312 140 V C -0.583 175.503 176.094 -0.013 0.000 1.157 140 V CA -0.869 61.439 62.300 0.014 0.000 1.041 140 V CB 1.864 33.701 31.823 0.023 0.000 1.071 140 V HN 1.037 nan 8.190 nan 0.000 0.441 141 T N 1.388 115.929 114.554 -0.022 0.000 2.848 141 T HA 0.685 4.945 4.350 -0.150 0.000 0.285 141 T C -0.764 173.900 174.700 -0.060 0.000 0.995 141 T CA -0.316 61.768 62.100 -0.027 0.000 0.970 141 T CB 1.542 70.422 68.868 0.020 0.000 0.976 141 T HN 0.767 nan 8.240 nan 0.000 0.441 142 V N 2.436 122.309 119.914 -0.068 0.000 2.483 142 V HA 0.831 4.861 4.120 -0.150 0.000 0.295 142 V C 0.587 176.679 176.094 -0.002 0.000 1.035 142 V CA -0.586 61.672 62.300 -0.070 0.000 0.896 142 V CB 1.802 33.544 31.823 -0.135 0.000 0.986 142 V HN 1.026 nan 8.190 nan 0.000 0.447 143 G N 4.314 113.163 108.800 0.081 0.000 2.590 143 G HA2 0.784 4.654 3.960 -0.150 0.000 0.310 143 G HA3 0.784 4.654 3.960 -0.150 0.000 0.310 143 G C -1.289 173.664 174.900 0.090 0.000 1.347 143 G CA -0.445 44.713 45.100 0.096 0.000 0.963 143 G HN 0.579 nan 8.290 nan 0.000 0.494 144 I N 1.346 121.938 120.570 0.037 0.000 2.533 144 I HA 0.652 4.732 4.170 -0.150 0.000 0.290 144 I C 0.026 176.123 176.117 -0.033 0.000 1.056 144 I CA -0.427 60.895 61.300 0.037 0.000 1.057 144 I CB 2.358 40.366 38.000 0.013 0.000 1.240 144 I HN 0.595 nan 8.210 nan 0.000 0.423 145 S N 3.103 118.848 115.700 0.075 0.000 2.761 145 S HA 0.301 4.681 4.470 -0.150 0.000 0.290 145 S C -0.016 174.746 174.600 0.270 0.000 1.222 145 S CA -0.610 57.639 58.200 0.083 0.000 0.954 145 S CB 1.162 64.433 63.200 0.118 0.000 1.281 145 S HN 0.721 nan 8.310 nan 0.000 0.527 146 K N 0.398 120.957 120.400 0.265 0.000 2.426 146 K HA 0.185 4.414 4.320 -0.150 0.000 0.193 146 K C 0.144 176.886 176.600 0.237 0.000 1.028 146 K CA 0.537 56.975 56.287 0.251 0.000 1.047 146 K CB -0.452 32.162 32.500 0.191 0.000 0.821 146 K HN 0.463 nan 8.250 nan 0.000 0.513 147 N N -0.597 118.267 118.700 0.272 0.000 2.825 147 N HA 0.137 4.787 4.740 -0.150 0.000 0.253 147 N C -0.360 175.281 175.510 0.218 0.000 1.426 147 N CA -1.067 52.150 53.050 0.278 0.000 0.851 147 N CB 1.176 39.902 38.487 0.398 0.000 1.470 147 N HN -0.244 nan 8.380 nan 0.000 0.517 148 K N -0.370 120.142 120.400 0.187 0.000 2.044 148 K HA -0.123 4.107 4.320 -0.150 0.000 0.210 148 K C 1.368 177.984 176.600 0.027 0.000 1.049 148 K CA 2.009 58.368 56.287 0.120 0.000 0.927 148 K CB -0.479 31.898 32.500 -0.206 0.000 0.713 148 K HN 0.360 nan 8.250 nan 0.000 0.443 149 V N 0.789 120.547 119.914 -0.260 0.000 2.261 149 V HA -0.237 3.793 4.120 -0.150 0.000 0.246 149 V C 2.063 177.862 176.094 -0.491 0.000 1.047 149 V CA 1.828 63.832 62.300 -0.493 0.000 1.015 149 V CB -0.558 30.711 31.823 -0.922 0.000 0.642 149 V HN 0.161 nan 8.190 nan 0.000 0.446 150 F N 0.605 120.467 119.950 -0.146 0.000 2.293 150 F HA 0.003 4.437 4.527 -0.155 0.000 0.300 150 F C 2.336 178.087 175.800 -0.083 0.000 1.086 150 F CA 0.995 58.932 58.000 -0.104 0.000 1.375 150 F CB -0.878 38.081 39.000 -0.068 0.000 1.045 150 F HN 0.080 nan 8.300 nan 0.000 0.516 151 A N -0.140 122.722 122.820 0.070 0.000 1.930 151 A HA -0.196 4.034 4.320 -0.150 0.000 0.217 151 A C 2.253 179.759 177.584 -0.130 0.000 1.175 151 A CA 1.671 53.742 52.037 0.056 0.000 0.627 151 A CB -0.602 18.503 19.000 0.174 0.000 0.815 151 A HN 0.338 nan 8.150 nan 0.000 0.443 152 K N -0.314 119.840 120.400 -0.410 0.000 2.057 152 K HA -0.022 4.207 4.320 -0.150 0.000 0.206 152 K C 1.721 178.088 176.600 -0.388 0.000 1.050 152 K CA 1.313 57.067 56.287 -0.889 0.000 0.935 152 K CB -0.305 31.564 32.500 -1.051 0.000 0.715 152 K HN 0.428 nan 8.250 nan 0.000 0.439 153 I N 1.228 121.647 120.570 -0.251 0.000 2.264 153 I HA -0.287 3.793 4.170 -0.150 0.000 0.248 153 I C 2.389 178.475 176.117 -0.053 0.000 1.111 153 I CA 1.267 62.485 61.300 -0.137 0.000 1.382 153 I CB -0.277 37.656 38.000 -0.113 0.000 1.060 153 I HN 0.277 nan 8.210 nan 0.000 0.418 154 A N 0.524 123.330 122.820 -0.022 0.000 1.902 154 A HA -0.187 4.043 4.320 -0.150 0.000 0.217 154 A C 2.531 180.128 177.584 0.021 0.000 1.181 154 A CA 1.915 53.959 52.037 0.010 0.000 0.623 154 A CB -0.889 18.122 19.000 0.018 0.000 0.818 154 A HN 0.431 nan 8.150 nan 0.000 0.443 155 A N -0.122 122.724 122.820 0.044 0.000 1.898 155 A HA -0.164 4.066 4.320 -0.150 0.000 0.216 155 A C 1.772 179.398 177.584 0.070 0.000 1.181 155 A CA 1.791 53.889 52.037 0.102 0.000 0.620 155 A CB -0.581 18.601 19.000 0.303 0.000 0.819 155 A HN 0.449 nan 8.150 nan 0.000 0.442 156 D N -0.404 120.013 120.400 0.029 0.000 2.149 156 D HA -0.155 4.395 4.640 -0.150 0.000 0.198 156 D C 1.947 178.264 176.300 0.027 0.000 0.990 156 D CA 1.432 55.445 54.000 0.021 0.000 0.839 156 D CB -0.283 40.503 40.800 -0.023 0.000 0.948 156 D HN 0.503 nan 8.370 nan 0.000 0.460 157 M N -0.079 119.531 119.600 0.017 0.000 2.236 157 M HA -0.008 4.382 4.480 -0.150 0.000 0.266 157 M C 2.054 178.366 176.300 0.021 0.000 1.070 157 M CA 0.979 56.290 55.300 0.018 0.000 1.137 157 M CB 0.144 32.752 32.600 0.013 0.000 1.378 157 M HN -0.061 nan 8.290 nan 0.000 0.426 158 A N 0.902 123.736 122.820 0.023 0.000 2.178 158 A HA 0.001 4.231 4.320 -0.150 0.000 0.211 158 A C 0.946 178.536 177.584 0.011 0.000 1.157 158 A CA 0.025 52.071 52.037 0.016 0.000 0.780 158 A CB -0.509 18.500 19.000 0.015 0.000 0.828 158 A HN 0.494 nan 8.150 nan 0.000 0.476 159 K N 1.013 121.434 120.400 0.034 0.000 2.397 159 K HA 0.276 4.506 4.320 -0.150 0.000 0.265 159 K C -2.447 174.137 176.600 -0.026 0.000 0.982 159 K CA -0.907 55.406 56.287 0.043 0.000 0.931 159 K CB -0.048 32.524 32.500 0.121 0.000 0.943 159 K HN 0.109 nan 8.250 nan 0.000 0.501 160 P HA 0.075 nan 4.420 nan 0.000 0.284 160 P C -0.811 176.465 177.300 -0.040 0.000 1.292 160 P CA -0.545 62.539 63.100 -0.026 0.000 0.800 160 P CB 0.326 31.966 31.700 -0.100 0.000 1.188 161 N N -1.529 117.177 118.700 0.010 0.000 2.707 161 N HA -0.143 4.507 4.740 -0.150 0.000 0.253 161 N C -0.039 175.452 175.510 -0.031 0.000 0.998 161 N CA 1.239 54.282 53.050 -0.011 0.000 0.751 161 N CB -1.365 37.112 38.487 -0.016 0.000 0.920 161 N HN 0.759 nan 8.380 nan 0.000 0.539 162 G N -0.493 108.290 108.800 -0.028 0.000 3.108 162 G HA2 0.815 4.685 3.960 -0.150 0.000 0.268 162 G HA3 0.815 4.685 3.960 -0.150 0.000 0.268 162 G C -0.865 173.997 174.900 -0.064 0.000 1.361 162 G CA -0.458 44.620 45.100 -0.036 0.000 1.047 162 G HN 0.442 nan 8.290 nan 0.000 0.540 163 I N -0.790 119.740 120.570 -0.067 0.000 2.743 163 I HA 0.656 4.736 4.170 -0.150 0.000 0.292 163 I C -1.617 174.483 176.117 -0.029 0.000 1.343 163 I CA -0.820 60.404 61.300 -0.126 0.000 1.038 163 I CB 2.159 39.953 38.000 -0.343 0.000 1.311 163 I HN 0.594 nan 8.210 nan 0.000 0.426 164 K N 6.081 126.476 120.400 -0.008 0.000 2.557 164 K HA 0.628 4.858 4.320 -0.150 0.000 0.257 164 K C -2.256 174.359 176.600 0.026 0.000 0.933 164 K CA -0.597 55.723 56.287 0.055 0.000 0.820 164 K CB 2.355 34.874 32.500 0.031 0.000 1.330 164 K HN 0.379 nan 8.250 nan 0.000 0.432 165 V N 5.217 125.144 119.914 0.022 0.000 2.483 165 V HA 0.487 4.517 4.120 -0.150 0.000 0.295 165 V C -0.238 175.756 176.094 -0.167 0.000 1.035 165 V CA -0.674 61.549 62.300 -0.128 0.000 0.896 165 V CB 1.522 33.236 31.823 -0.180 0.000 0.986 165 V HN 0.660 nan 8.190 nan 0.000 0.447 166 I N 4.851 125.285 120.570 -0.227 0.000 2.428 166 I HA 0.278 4.358 4.170 -0.150 0.000 0.279 166 I C -0.278 175.694 176.117 -0.242 0.000 1.040 166 I CA -0.663 60.543 61.300 -0.158 0.000 1.171 166 I CB 1.313 39.283 38.000 -0.050 0.000 1.312 166 I HN 0.745 nan 8.210 nan 0.000 0.470 167 D N 3.049 123.323 120.400 -0.210 0.000 2.371 167 D HA 0.023 4.573 4.640 -0.150 0.000 0.242 167 D C 0.662 176.962 176.300 0.001 0.000 1.218 167 D CA -0.254 53.715 54.000 -0.051 0.000 0.945 167 D CB 0.872 41.715 40.800 0.073 0.000 1.137 167 D HN 0.287 nan 8.370 nan 0.000 0.464 168 D N -0.560 119.896 120.400 0.093 0.000 2.149 168 D HA -0.222 4.328 4.640 -0.150 0.000 0.194 168 D C 1.560 177.826 176.300 -0.058 0.000 1.001 168 D CA 1.700 55.700 54.000 -0.000 0.000 0.849 168 D CB -0.058 40.760 40.800 0.029 0.000 0.939 168 D HN 0.729 nan 8.370 nan 0.000 0.449 169 E N 0.141 120.323 120.200 -0.030 0.000 2.072 169 E HA -0.231 4.029 4.350 -0.150 0.000 0.191 169 E C 1.915 178.473 176.600 -0.070 0.000 0.985 169 E CA 1.038 57.412 56.400 -0.043 0.000 0.801 169 E CB 0.035 29.723 29.700 -0.021 0.000 0.750 169 E HN 0.326 nan 8.360 nan 0.000 0.452 170 E N -0.130 120.025 120.200 -0.075 0.000 2.204 170 E HA -0.133 4.127 4.350 -0.150 0.000 0.194 170 E C 1.937 178.448 176.600 -0.149 0.000 0.989 170 E CA 0.899 57.248 56.400 -0.085 0.000 0.824 170 E CB 0.124 29.782 29.700 -0.069 0.000 0.756 170 E HN 0.111 nan 8.360 nan 0.000 0.477 171 V N 1.278 121.046 119.914 -0.244 0.000 2.295 171 V HA -0.275 3.755 4.120 -0.150 0.000 0.246 171 V C 2.270 178.160 176.094 -0.341 0.000 1.049 171 V CA 2.239 64.239 62.300 -0.500 0.000 1.024 171 V CB -0.435 30.987 31.823 -0.669 0.000 0.648 171 V HN 0.286 nan 8.190 nan 0.000 0.447 172 K N -0.365 119.911 120.400 -0.206 0.000 2.103 172 K HA -0.191 4.039 4.320 -0.150 0.000 0.207 172 K C 2.335 178.886 176.600 -0.080 0.000 1.048 172 K CA 1.530 57.745 56.287 -0.120 0.000 0.930 172 K CB -0.237 32.216 32.500 -0.078 0.000 0.716 172 K HN 0.443 nan 8.250 nan 0.000 0.444 173 R N 0.559 121.014 120.500 -0.075 0.000 2.075 173 R HA -0.034 4.215 4.340 -0.150 0.000 0.232 173 R C 2.375 178.660 176.300 -0.025 0.000 1.126 173 R CA 0.990 57.065 56.100 -0.042 0.000 0.963 173 R CB -0.327 29.952 30.300 -0.036 0.000 0.858 173 R HN 0.150 nan 8.270 nan 0.000 0.435 174 L N 0.565 121.770 121.223 -0.029 0.000 2.056 174 L HA -0.136 4.114 4.340 -0.150 0.000 0.207 174 L C 2.375 179.282 176.870 0.061 0.000 1.078 174 L CA 1.101 55.959 54.840 0.029 0.000 0.749 174 L CB -0.395 41.713 42.059 0.081 0.000 0.901 174 L HN 0.169 nan 8.230 nan 0.000 0.433 175 I N -0.250 120.345 120.570 0.043 0.000 2.399 175 I HA -0.332 3.748 4.170 -0.150 0.000 0.254 175 I C 2.552 178.691 176.117 0.037 0.000 1.146 175 I CA 1.394 62.737 61.300 0.071 0.000 1.412 175 I CB -0.193 37.828 38.000 0.035 0.000 1.076 175 I HN 0.279 nan 8.210 nan 0.000 0.432 176 R N -0.065 120.445 120.500 0.017 0.000 2.175 176 R HA 0.044 4.294 4.340 -0.150 0.000 0.202 176 R C 1.574 177.881 176.300 0.012 0.000 1.018 176 R CA 0.583 56.690 56.100 0.011 0.000 1.029 176 R CB 0.044 30.345 30.300 0.001 0.000 0.959 176 R HN 0.379 nan 8.270 nan 0.000 0.480 177 E N 0.518 120.726 120.200 0.013 0.000 2.476 177 E HA 0.041 4.301 4.350 -0.150 0.000 0.199 177 E C -0.354 176.255 176.600 0.015 0.000 1.021 177 E CA -0.223 56.184 56.400 0.011 0.000 0.907 177 E CB 0.471 30.175 29.700 0.006 0.000 0.974 177 E HN -0.039 nan 8.360 nan 0.000 0.489 178 L N 2.761 123.999 121.223 0.025 0.000 2.369 178 L HA 0.079 4.329 4.340 -0.150 0.000 0.279 178 L C -0.078 176.797 176.870 0.009 0.000 1.108 178 L CA -0.041 54.812 54.840 0.023 0.000 0.852 178 L CB 0.412 42.497 42.059 0.043 0.000 1.169 178 L HN -0.148 nan 8.230 nan 0.000 0.452 179 D N 3.985 124.387 120.400 0.003 0.000 2.533 179 D HA -0.118 4.432 4.640 -0.150 0.000 0.236 179 D C 1.451 177.747 176.300 -0.007 0.000 1.137 179 D CA 0.515 54.514 54.000 -0.001 0.000 0.867 179 D CB 0.754 41.552 40.800 -0.003 0.000 1.170 179 D HN 0.608 nan 8.370 nan 0.000 0.474 180 I N 3.115 123.682 120.570 -0.006 0.000 2.530 180 I HA -0.301 3.779 4.170 -0.150 0.000 0.257 180 I C 2.142 178.253 176.117 -0.011 0.000 1.179 180 I CA 0.885 62.179 61.300 -0.010 0.000 1.440 180 I CB 0.078 38.076 38.000 -0.004 0.000 1.087 180 I HN 0.477 nan 8.210 nan 0.000 0.440 181 A N -0.215 122.599 122.820 -0.009 0.000 2.015 181 A HA -0.195 4.035 4.320 -0.150 0.000 0.219 181 A C 1.606 179.179 177.584 -0.017 0.000 1.163 181 A CA 1.486 53.517 52.037 -0.010 0.000 0.646 181 A CB -0.333 18.662 19.000 -0.008 0.000 0.806 181 A HN 0.355 nan 8.150 nan 0.000 0.448 182 D N -0.251 120.135 120.400 -0.023 0.000 2.319 182 D HA 0.149 4.699 4.640 -0.150 0.000 0.230 182 D C -0.175 176.089 176.300 -0.060 0.000 1.094 182 D CA 0.229 54.208 54.000 -0.035 0.000 0.856 182 D CB 0.223 41.006 40.800 -0.028 0.000 0.915 182 D HN 0.147 nan 8.370 nan 0.000 0.517 183 V N 2.509 122.390 119.914 -0.056 0.000 2.406 183 V HA 0.169 4.198 4.120 -0.150 0.000 0.272 183 V C -2.007 174.063 176.094 -0.041 0.000 1.043 183 V CA -1.769 60.480 62.300 -0.085 0.000 0.915 183 V CB 1.303 33.083 31.823 -0.071 0.000 0.988 183 V HN -0.117 nan 8.190 nan 0.000 0.466 184 P HA 0.062 nan 4.420 nan 0.000 0.264 184 P C 1.055 178.359 177.300 0.007 0.000 1.173 184 P CA 1.673 64.743 63.100 -0.050 0.000 0.761 184 P CB 0.370 32.013 31.700 -0.095 0.000 0.794 185 G N 2.107 110.884 108.800 -0.038 0.000 2.212 185 G HA2 -0.219 3.651 3.960 -0.150 0.000 0.266 185 G HA3 -0.219 3.651 3.960 -0.150 0.000 0.266 185 G C 0.088 174.958 174.900 -0.050 0.000 0.978 185 G CA -0.328 44.723 45.100 -0.082 0.000 0.632 185 G HN 0.487 nan 8.290 nan 0.000 0.537 186 I N 1.975 122.544 120.570 -0.002 0.000 2.330 186 I HA 0.588 4.668 4.170 -0.150 0.000 0.289 186 I C 1.095 177.208 176.117 -0.006 0.000 1.001 186 I CA -0.270 61.035 61.300 0.008 0.000 1.193 186 I CB 0.525 38.548 38.000 0.038 0.000 1.345 186 I HN 0.149 nan 8.210 nan 0.000 0.461 187 G N 4.731 113.525 108.800 -0.010 0.000 2.642 187 G HA2 0.215 4.085 3.960 -0.150 0.000 0.291 187 G HA3 0.215 4.085 3.960 -0.150 0.000 0.291 187 G C 0.779 175.675 174.900 -0.007 0.000 1.345 187 G CA -0.432 44.661 45.100 -0.010 0.000 1.043 187 G HN 0.570 nan 8.290 nan 0.000 0.528 188 N N -0.798 117.897 118.700 -0.007 0.000 2.036 188 N HA -0.137 4.513 4.740 -0.150 0.000 0.195 188 N C 2.373 177.880 175.510 -0.005 0.000 1.037 188 N CA 1.265 54.312 53.050 -0.006 0.000 0.855 188 N CB -0.145 38.339 38.487 -0.005 0.000 1.033 188 N HN 0.453 nan 8.380 nan 0.000 0.423 189 I N 0.910 121.476 120.570 -0.006 0.000 2.127 189 I HA -0.275 3.805 4.170 -0.150 0.000 0.241 189 I C 2.235 178.347 176.117 -0.008 0.000 1.075 189 I CA 1.222 62.518 61.300 -0.007 0.000 1.334 189 I CB -0.571 37.425 38.000 -0.007 0.000 1.040 189 I HN 0.120 nan 8.210 nan 0.000 0.405 190 T N 0.584 115.134 114.554 -0.008 0.000 2.788 190 T HA -0.136 4.123 4.350 -0.150 0.000 0.268 190 T C 2.030 176.727 174.700 -0.004 0.000 1.044 190 T CA 1.349 63.445 62.100 -0.007 0.000 1.139 190 T CB -0.322 68.545 68.868 -0.003 0.000 0.867 190 T HN 0.486 nan 8.240 nan 0.000 0.454 191 A N 1.353 124.171 122.820 -0.003 0.000 1.908 191 A HA -0.141 4.088 4.320 -0.150 0.000 0.218 191 A C 2.238 179.819 177.584 -0.004 0.000 1.181 191 A CA 1.846 53.881 52.037 -0.003 0.000 0.627 191 A CB -0.545 18.453 19.000 -0.004 0.000 0.818 191 A HN 0.388 nan 8.150 nan 0.000 0.445 192 E N 0.222 120.419 120.200 -0.005 0.000 2.047 192 E HA -0.125 4.135 4.350 -0.150 0.000 0.191 192 E C 1.969 178.565 176.600 -0.007 0.000 0.987 192 E CA 1.571 57.968 56.400 -0.005 0.000 0.799 192 E CB -0.237 29.461 29.700 -0.005 0.000 0.752 192 E HN 0.614 nan 8.360 nan 0.000 0.449 193 K N -0.177 120.218 120.400 -0.009 0.000 2.113 193 K HA -0.139 4.091 4.320 -0.150 0.000 0.208 193 K C 2.131 178.724 176.600 -0.012 0.000 1.047 193 K CA 1.396 57.676 56.287 -0.012 0.000 0.928 193 K CB -0.213 32.278 32.500 -0.015 0.000 0.716 193 K HN 0.197 nan 8.250 nan 0.000 0.446 194 L N 0.590 121.807 121.223 -0.010 0.000 2.179 194 L HA -0.071 4.178 4.340 -0.150 0.000 0.208 194 L C 2.496 179.362 176.870 -0.007 0.000 1.096 194 L CA 0.745 55.580 54.840 -0.010 0.000 0.779 194 L CB -0.311 41.744 42.059 -0.007 0.000 0.922 194 L HN 0.127 nan 8.230 nan 0.000 0.443 195 K N 1.286 121.682 120.400 -0.006 0.000 2.063 195 K HA -0.252 3.977 4.320 -0.150 0.000 0.208 195 K C 2.174 178.771 176.600 -0.005 0.000 1.048 195 K CA 1.575 57.860 56.287 -0.004 0.000 0.928 195 K CB 0.030 32.528 32.500 -0.004 0.000 0.713 195 K HN 0.076 nan 8.250 nan 0.000 0.442 196 K N 0.452 120.848 120.400 -0.006 0.000 2.362 196 K HA -0.051 4.179 4.320 -0.150 0.000 0.200 196 K C 1.258 177.854 176.600 -0.007 0.000 1.046 196 K CA 0.716 57.000 56.287 -0.006 0.000 0.952 196 K CB 0.146 32.641 32.500 -0.007 0.000 0.753 196 K HN 0.184 nan 8.250 nan 0.000 0.466 197 L N 0.163 121.381 121.223 -0.008 0.000 2.700 197 L HA 0.228 4.478 4.340 -0.150 0.000 0.234 197 L C 0.531 177.398 176.870 -0.006 0.000 1.156 197 L CA 0.133 54.968 54.840 -0.009 0.000 0.946 197 L CB 0.540 42.591 42.059 -0.014 0.000 1.216 197 L HN 0.397 nan 8.230 nan 0.000 0.493 198 G N 1.466 110.263 108.800 -0.004 0.000 2.295 198 G HA2 -0.279 3.591 3.960 -0.150 0.000 0.287 198 G HA3 -0.279 3.591 3.960 -0.150 0.000 0.287 198 G C -0.040 174.859 174.900 -0.001 0.000 1.055 198 G CA 0.036 45.135 45.100 -0.002 0.000 0.922 198 G HN 0.332 nan 8.290 nan 0.000 0.503 199 I N 0.056 120.625 120.570 -0.002 0.000 2.418 199 I HA 0.339 4.419 4.170 -0.150 0.000 0.287 199 I C 0.120 176.237 176.117 -0.000 0.000 1.008 199 I CA -0.944 60.356 61.300 -0.000 0.000 1.104 199 I CB 1.603 39.602 38.000 -0.002 0.000 1.264 199 I HN 0.087 nan 8.210 nan 0.000 0.438 200 N N 4.998 123.699 118.700 0.001 0.000 2.118 200 N HA 0.177 4.827 4.740 -0.150 0.000 0.226 200 N C -0.391 175.121 175.510 0.002 0.000 1.305 200 N CA -0.180 52.871 53.050 0.001 0.000 0.890 200 N CB 1.330 39.818 38.487 0.001 0.000 1.118 200 N HN 0.485 nan 8.380 nan 0.000 0.511 201 K N 0.337 120.739 120.400 0.004 0.000 2.512 201 K HA 0.392 4.622 4.320 -0.150 0.000 0.263 201 K C 1.036 177.640 176.600 0.007 0.000 0.966 201 K CA -0.649 55.642 56.287 0.006 0.000 0.851 201 K CB 1.736 34.241 32.500 0.009 0.000 1.395 201 K HN -0.199 nan 8.250 nan 0.000 0.440 202 L N 0.830 122.059 121.223 0.010 0.000 2.042 202 L HA -0.193 4.056 4.340 -0.150 0.000 0.210 202 L C 2.354 179.234 176.870 0.017 0.000 1.076 202 L CA 1.216 56.061 54.840 0.008 0.000 0.749 202 L CB -0.343 41.728 42.059 0.021 0.000 0.893 202 L HN 0.491 nan 8.230 nan 0.000 0.432 203 V N 0.180 120.106 119.914 0.020 0.000 2.392 203 V HA -0.322 3.708 4.120 -0.150 0.000 0.249 203 V C 1.988 178.093 176.094 0.018 0.000 1.059 203 V CA 2.356 64.667 62.300 0.019 0.000 1.051 203 V CB -0.372 31.460 31.823 0.015 0.000 0.658 203 V HN 0.484 nan 8.190 nan 0.000 0.455 204 D N 0.383 120.792 120.400 0.014 0.000 2.182 204 D HA -0.164 4.386 4.640 -0.150 0.000 0.201 204 D C 2.276 178.587 176.300 0.017 0.000 0.986 204 D CA 1.996 56.004 54.000 0.013 0.000 0.847 204 D CB -0.651 40.154 40.800 0.008 0.000 0.942 204 D HN 0.740 nan 8.370 nan 0.000 0.467 205 T N -1.545 113.021 114.554 0.020 0.000 3.098 205 T HA -0.040 4.220 4.350 -0.150 0.000 0.266 205 T C 1.835 176.562 174.700 0.045 0.000 1.145 205 T CA 0.370 62.486 62.100 0.027 0.000 1.092 205 T CB -0.346 68.540 68.868 0.029 0.000 0.908 205 T HN 0.170 nan 8.240 nan 0.000 0.526 206 L N 1.514 122.761 121.223 0.039 0.000 2.591 206 L HA 0.224 4.474 4.340 -0.150 0.000 0.228 206 L C 1.527 178.421 176.870 0.040 0.000 1.133 206 L CA 0.489 55.356 54.840 0.045 0.000 0.880 206 L CB -0.086 41.994 42.059 0.035 0.000 1.033 206 L HN 0.434 nan 8.230 nan 0.000 0.450 207 S N -0.663 115.057 115.700 0.033 0.000 2.668 207 S HA 0.427 4.807 4.470 -0.150 0.000 0.244 207 S C -0.295 174.321 174.600 0.026 0.000 1.140 207 S CA -0.507 57.710 58.200 0.027 0.000 1.134 207 S CB 0.224 63.436 63.200 0.019 0.000 0.954 207 S HN 0.194 nan 8.310 nan 0.000 0.490 208 I N 0.529 121.120 120.570 0.035 0.000 2.802 208 I HA 0.499 4.579 4.170 -0.150 0.000 0.298 208 I C -1.212 174.934 176.117 0.048 0.000 1.176 208 I CA -0.769 60.548 61.300 0.028 0.000 1.025 208 I CB 2.127 40.135 38.000 0.012 0.000 1.243 208 I HN 0.125 nan 8.210 nan 0.000 0.424 209 E N 4.572 124.797 120.200 0.041 0.000 2.415 209 E HA -0.045 4.214 4.350 -0.150 0.000 0.260 209 E C 0.414 177.065 176.600 0.085 0.000 1.016 209 E CA 0.414 56.855 56.400 0.069 0.000 0.924 209 E CB 0.299 30.027 29.700 0.047 0.000 0.961 209 E HN 0.445 nan 8.360 nan 0.000 0.459 210 F N 4.555 124.511 119.950 0.011 0.000 2.111 210 F HA -0.303 4.134 4.527 -0.151 0.000 0.300 210 F C 1.364 177.173 175.800 0.014 0.000 1.088 210 F CA 2.234 60.242 58.000 0.014 0.000 1.243 210 F CB 0.221 39.230 39.000 0.014 0.000 0.996 210 F HN 0.575 nan 8.300 nan 0.000 0.483 211 D N -0.085 120.366 120.400 0.084 0.000 2.264 211 D HA -0.155 4.395 4.640 -0.150 0.000 0.208 211 D C 2.119 178.363 176.300 -0.094 0.000 0.966 211 D CA 0.885 54.880 54.000 -0.008 0.000 0.864 211 D CB -0.222 40.633 40.800 0.091 0.000 0.933 211 D HN 0.405 nan 8.370 nan 0.000 0.499 212 K N 0.270 120.626 120.400 -0.073 0.000 2.116 212 K HA -0.064 4.166 4.320 -0.150 0.000 0.203 212 K C 2.090 178.622 176.600 -0.113 0.000 1.052 212 K CA 0.155 56.401 56.287 -0.067 0.000 0.952 212 K CB 0.088 32.569 32.500 -0.031 0.000 0.729 212 K HN -0.038 nan 8.250 nan 0.000 0.446 213 L N 1.967 123.089 121.223 -0.170 0.000 2.027 213 L HA -0.132 4.118 4.340 -0.150 0.000 0.206 213 L C 2.276 178.989 176.870 -0.262 0.000 1.074 213 L CA 1.800 56.525 54.840 -0.192 0.000 0.745 213 L CB -0.453 41.485 42.059 -0.201 0.000 0.898 213 L HN 0.046 nan 8.230 nan 0.000 0.433 214 K N -0.771 119.355 120.400 -0.457 0.000 2.063 214 K HA -0.156 4.074 4.320 -0.150 0.000 0.208 214 K C 1.941 178.428 176.600 -0.189 0.000 1.048 214 K CA 1.512 57.557 56.287 -0.403 0.000 0.928 214 K CB -0.658 31.507 32.500 -0.558 0.000 0.713 214 K HN 0.471 nan 8.250 nan 0.000 0.442 215 G N 0.858 109.570 108.800 -0.148 0.000 2.448 215 G HA2 -0.237 3.633 3.960 -0.150 0.000 0.219 215 G HA3 -0.237 3.633 3.960 -0.150 0.000 0.219 215 G C 1.320 176.181 174.900 -0.064 0.000 1.127 215 G CA 0.786 45.838 45.100 -0.080 0.000 0.766 215 G HN 0.272 nan 8.290 nan 0.000 0.552 216 M N 0.407 119.963 119.600 -0.075 0.000 2.357 216 M HA 0.315 4.705 4.480 -0.150 0.000 0.266 216 M C 2.066 178.336 176.300 -0.049 0.000 1.095 216 M CA 0.553 55.821 55.300 -0.054 0.000 1.156 216 M CB 0.003 32.573 32.600 -0.050 0.000 1.365 216 M HN 0.409 nan 8.290 nan 0.000 0.447 217 I N -3.431 117.101 120.570 -0.063 0.000 4.240 217 I HA 0.584 4.664 4.170 -0.150 0.000 0.331 217 I C 0.490 176.581 176.117 -0.043 0.000 1.381 217 I CA 0.037 61.309 61.300 -0.046 0.000 1.136 217 I CB -0.111 37.868 38.000 -0.036 0.000 1.137 217 I HN 0.262 nan 8.210 nan 0.000 0.411 218 G N 2.255 111.021 108.800 -0.057 0.000 2.663 218 G HA2 -0.212 3.657 3.960 -0.150 0.000 0.686 218 G HA3 -0.212 3.657 3.960 -0.150 0.000 0.686 218 G C -0.019 174.855 174.900 -0.043 0.000 1.246 218 G CA 0.139 45.217 45.100 -0.038 0.000 0.795 218 G HN 0.465 nan 8.290 nan 0.000 0.627 219 E N 0.415 120.615 120.200 0.001 0.000 2.028 219 E HA 0.048 4.308 4.350 -0.150 0.000 0.190 219 E C 2.854 179.523 176.600 0.115 0.000 0.984 219 E CA 1.800 58.242 56.400 0.071 0.000 0.800 219 E CB -0.236 29.541 29.700 0.128 0.000 0.758 219 E HN 1.189 nan 8.360 nan 0.000 0.448 220 A N 1.389 124.256 122.820 0.078 0.000 1.903 220 A HA -0.273 3.957 4.320 -0.150 0.000 0.219 220 A C 2.094 179.738 177.584 0.099 0.000 1.191 220 A CA 2.125 54.207 52.037 0.075 0.000 0.638 220 A CB -0.512 18.499 19.000 0.019 0.000 0.823 220 A HN 0.195 nan 8.150 nan 0.000 0.451 221 K N -0.771 119.666 120.400 0.062 0.000 2.155 221 K HA 0.090 4.319 4.320 -0.150 0.000 0.203 221 K C 2.311 179.010 176.600 0.165 0.000 1.052 221 K CA 0.817 57.168 56.287 0.107 0.000 0.948 221 K CB -0.240 32.284 32.500 0.041 0.000 0.728 221 K HN 0.462 nan 8.250 nan 0.000 0.448 222 A N 1.945 124.815 122.820 0.084 0.000 1.855 222 A HA -0.191 4.039 4.320 -0.150 0.000 0.215 222 A C 1.880 179.600 177.584 0.227 0.000 1.191 222 A CA 1.495 53.560 52.037 0.046 0.000 0.613 222 A CB -0.282 18.582 19.000 -0.227 0.000 0.829 222 A HN 0.145 nan 8.150 nan 0.000 0.442 223 K N -1.630 118.966 120.400 0.327 0.000 2.009 223 K HA -0.188 4.042 4.320 -0.150 0.000 0.210 223 K C 1.969 178.724 176.600 0.259 0.000 1.049 223 K CA 1.751 58.235 56.287 0.327 0.000 0.929 223 K CB -0.520 32.133 32.500 0.256 0.000 0.714 223 K HN 0.531 nan 8.250 nan 0.000 0.440 224 Y N 2.080 122.455 120.300 0.125 0.000 1.977 224 Y HA -0.328 4.131 4.550 -0.152 0.000 0.264 224 Y C 1.884 177.847 175.900 0.106 0.000 1.167 224 Y CA 1.790 59.963 58.100 0.123 0.000 1.102 224 Y CB -0.654 37.854 38.460 0.080 0.000 0.948 224 Y HN -0.038 nan 8.280 nan 0.000 0.489 225 L N -0.458 120.789 121.223 0.040 0.000 2.079 225 L HA -0.273 3.977 4.340 -0.150 0.000 0.210 225 L C 2.557 179.403 176.870 -0.040 0.000 1.081 225 L CA 1.634 56.414 54.840 -0.101 0.000 0.752 225 L CB -0.635 41.434 42.059 0.018 0.000 0.896 225 L HN 0.357 nan 8.230 nan 0.000 0.433 226 I N -0.293 120.313 120.570 0.059 0.000 2.202 226 I HA -0.290 3.790 4.170 -0.150 0.000 0.242 226 I C 2.814 178.968 176.117 0.062 0.000 1.091 226 I CA 1.619 62.968 61.300 0.082 0.000 1.368 226 I CB -0.294 37.799 38.000 0.156 0.000 1.058 226 I HN 0.355 nan 8.210 nan 0.000 0.410 227 S N 1.067 116.812 115.700 0.075 0.000 2.419 227 S HA -0.152 4.228 4.470 -0.150 0.000 0.235 227 S C 1.943 176.606 174.600 0.106 0.000 1.019 227 S CA 1.014 59.269 58.200 0.091 0.000 0.982 227 S CB -0.744 62.528 63.200 0.119 0.000 0.789 227 S HN 0.396 nan 8.310 nan 0.000 0.490 228 L N 1.161 122.395 121.223 0.019 0.000 2.068 228 L HA 0.101 4.351 4.340 -0.150 0.000 0.204 228 L C 3.211 180.138 176.870 0.096 0.000 1.076 228 L CA 1.021 55.872 54.840 0.018 0.000 0.753 228 L CB -0.847 41.059 42.059 -0.256 0.000 0.910 228 L HN 0.437 nan 8.230 nan 0.000 0.439 229 A N 0.153 122.999 122.820 0.043 0.000 1.986 229 A HA -0.217 4.013 4.320 -0.150 0.000 0.220 229 A C 2.202 179.817 177.584 0.053 0.000 1.171 229 A CA 1.588 53.656 52.037 0.052 0.000 0.640 229 A CB -0.511 18.509 19.000 0.034 0.000 0.811 229 A HN 0.368 nan 8.150 nan 0.000 0.451 230 R N -0.875 119.658 120.500 0.056 0.000 2.335 230 R HA 0.042 4.292 4.340 -0.150 0.000 0.223 230 R C 0.009 176.340 176.300 0.052 0.000 0.940 230 R CA 0.409 56.536 56.100 0.045 0.000 1.086 230 R CB -0.035 30.290 30.300 0.041 0.000 1.073 230 R HN 0.419 nan 8.270 nan 0.000 0.504 231 D N 1.332 121.778 120.400 0.077 0.000 2.737 231 D HA -0.207 4.343 4.640 -0.150 0.000 0.233 231 D C -0.022 176.333 176.300 0.091 0.000 1.155 231 D CA 1.079 55.127 54.000 0.080 0.000 0.667 231 D CB -0.659 40.145 40.800 0.007 0.000 1.060 231 D HN 0.403 nan 8.370 nan 0.000 0.427 232 E N -1.124 119.141 120.200 0.108 0.000 2.538 232 E HA 0.083 4.343 4.350 -0.150 0.000 0.207 232 E C -0.039 176.619 176.600 0.097 0.000 1.002 232 E CA -0.412 56.035 56.400 0.079 0.000 0.952 232 E CB 0.359 30.086 29.700 0.046 0.000 1.031 232 E HN 0.442 nan 8.360 nan 0.000 0.476 233 Y N 1.592 121.919 120.300 0.045 0.000 2.402 233 Y HA 0.200 4.658 4.550 -0.153 0.000 0.333 233 Y C -0.361 175.570 175.900 0.051 0.000 1.076 233 Y CA 0.194 58.317 58.100 0.038 0.000 1.299 233 Y CB 0.485 38.955 38.460 0.017 0.000 1.197 233 Y HN -0.120 nan 8.280 nan 0.000 0.517 234 N N 5.635 124.116 118.700 -0.364 0.000 2.932 234 N HA 0.058 4.708 4.740 -0.150 0.000 0.242 234 N C -2.104 173.225 175.510 -0.303 0.000 1.351 234 N CA -0.295 52.663 53.050 -0.153 0.000 0.785 234 N CB 0.792 39.255 38.487 -0.040 0.000 1.501 234 N HN 0.710 nan 8.380 nan 0.000 0.584 235 E N 2.288 122.307 120.200 -0.301 0.000 2.187 235 E HA 0.476 4.736 4.350 -0.150 0.000 0.268 235 E C -2.344 174.218 176.600 -0.062 0.000 0.896 235 E CA -1.607 54.662 56.400 -0.217 0.000 0.766 235 E CB 2.122 31.677 29.700 -0.242 0.000 1.142 235 E HN 0.375 nan 8.360 nan 0.000 0.408 236 P HA 0.063 nan 4.420 nan 0.000 0.268 236 P C -0.168 177.120 177.300 -0.021 0.000 1.208 236 P CA -0.262 62.826 63.100 -0.019 0.000 0.777 236 P CB 0.437 32.124 31.700 -0.021 0.000 0.875 237 I N 2.298 122.871 120.570 0.005 0.000 2.213 237 I HA 0.167 4.247 4.170 -0.150 0.000 0.295 237 I C 1.044 177.168 176.117 0.012 0.000 1.172 237 I CA 0.398 61.706 61.300 0.013 0.000 1.443 237 I CB -1.093 36.953 38.000 0.076 0.000 1.491 237 I HN 0.135 nan 8.210 nan 0.000 0.652 238 R N 2.494 122.986 120.500 -0.013 0.000 2.664 238 R HA 0.482 4.732 4.340 -0.150 0.000 0.286 238 R C -0.323 175.966 176.300 -0.019 0.000 0.967 238 R CA -0.598 55.494 56.100 -0.012 0.000 0.933 238 R CB 1.220 31.508 30.300 -0.019 0.000 1.146 238 R HN 0.312 nan 8.270 nan 0.000 0.468 239 T N 3.597 118.138 114.554 -0.023 0.000 2.871 239 T HA -0.036 4.224 4.350 -0.150 0.000 0.296 239 T C 0.274 174.943 174.700 -0.051 0.000 0.998 239 T CA 0.264 62.340 62.100 -0.042 0.000 1.162 239 T CB 0.068 68.899 68.868 -0.063 0.000 0.947 239 T HN 0.369 nan 8.240 nan 0.000 0.536 240 R N 2.986 123.454 120.500 -0.054 0.000 2.522 240 R HA 0.115 4.365 4.340 -0.150 0.000 0.284 240 R C -0.545 175.719 176.300 -0.059 0.000 1.032 240 R CA -0.144 55.926 56.100 -0.049 0.000 1.049 240 R CB 0.027 30.304 30.300 -0.037 0.000 0.956 240 R HN 0.480 nan 8.270 nan 0.000 0.422 241 V N 6.526 126.423 119.914 -0.028 0.000 2.403 241 V HA 0.255 4.284 4.120 -0.150 0.000 0.265 241 V C 0.541 176.650 176.094 0.026 0.000 1.034 241 V CA 0.045 62.345 62.300 0.000 0.000 1.036 241 V CB -0.088 31.742 31.823 0.012 0.000 1.032 241 V HN 0.501 nan 8.190 nan 0.000 0.478 242 R N 3.986 124.522 120.500 0.061 0.000 2.513 242 R HA 0.418 4.668 4.340 -0.150 0.000 0.301 242 R C 0.624 177.100 176.300 0.294 0.000 0.968 242 R CA -0.741 55.438 56.100 0.131 0.000 0.872 242 R CB 2.219 32.565 30.300 0.076 0.000 1.177 242 R HN 0.626 nan 8.270 nan 0.000 0.444 243 K N 0.866 121.375 120.400 0.183 0.000 1.971 243 K HA -0.106 4.123 4.320 -0.150 0.000 0.221 243 K C 0.895 177.596 176.600 0.168 0.000 1.050 243 K CA 1.879 58.251 56.287 0.142 0.000 0.967 243 K CB -0.067 32.476 32.500 0.072 0.000 0.733 243 K HN 0.661 nan 8.250 nan 0.000 0.445 244 S N -0.369 115.431 115.700 0.167 0.000 2.599 244 S HA 0.617 4.996 4.470 -0.150 0.000 0.287 244 S C -0.632 174.118 174.600 0.250 0.000 1.105 244 S CA -1.066 57.240 58.200 0.176 0.000 0.899 244 S CB 1.810 65.054 63.200 0.074 0.000 1.100 244 S HN 0.157 nan 8.310 nan 0.000 0.482 245 I N 1.467 122.229 120.570 0.321 0.000 2.447 245 I HA 0.696 4.776 4.170 -0.150 0.000 0.287 245 I C 0.455 176.720 176.117 0.246 0.000 1.023 245 I CA -0.384 61.064 61.300 0.246 0.000 1.083 245 I CB 1.818 39.949 38.000 0.219 0.000 1.245 245 I HN 1.017 nan 8.210 nan 0.000 0.434 246 G N 4.461 113.361 108.800 0.168 0.000 2.870 246 G HA2 0.818 4.688 3.960 -0.150 0.000 0.299 246 G HA3 0.818 4.688 3.960 -0.150 0.000 0.299 246 G C -1.746 173.229 174.900 0.124 0.000 1.324 246 G CA -0.609 44.582 45.100 0.151 0.000 0.808 246 G HN 0.459 nan 8.290 nan 0.000 0.535 247 R N -0.969 119.590 120.500 0.099 0.000 2.647 247 R HA 0.487 4.737 4.340 -0.150 0.000 0.260 247 R C -2.058 174.280 176.300 0.064 0.000 1.154 247 R CA -0.465 55.690 56.100 0.091 0.000 1.029 247 R CB 0.734 31.107 30.300 0.121 0.000 1.262 247 R HN 0.480 nan 8.270 nan 0.000 0.437 248 I N 5.812 126.411 120.570 0.048 0.000 2.410 248 I HA 0.400 4.480 4.170 -0.150 0.000 0.286 248 I C -0.105 176.028 176.117 0.028 0.000 1.009 248 I CA -1.298 60.019 61.300 0.028 0.000 1.111 248 I CB 1.951 39.956 38.000 0.009 0.000 1.262 248 I HN 0.486 nan 8.210 nan 0.000 0.443 249 V N 2.017 121.950 119.914 0.032 0.000 2.472 249 V HA 0.532 4.562 4.120 -0.150 0.000 0.290 249 V C 0.232 176.297 176.094 -0.049 0.000 1.037 249 V CA -0.232 62.087 62.300 0.032 0.000 0.908 249 V CB 1.365 33.259 31.823 0.118 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.454 250 T N 7.372 121.890 114.554 -0.059 0.000 2.780 250 T HA 0.483 4.743 4.350 -0.150 0.000 0.294 250 T C 0.162 174.713 174.700 -0.249 0.000 0.949 250 T CA -0.093 61.933 62.100 -0.123 0.000 1.074 250 T CB 0.534 69.362 68.868 -0.066 0.000 0.910 250 T HN 0.727 nan 8.240 nan 0.000 0.501 251 M N 2.645 121.984 119.600 -0.435 0.000 2.227 251 M HA 0.303 4.693 4.480 -0.150 0.000 0.316 251 M C 1.631 177.741 176.300 -0.316 0.000 1.144 251 M CA -0.570 54.262 55.300 -0.780 0.000 1.121 251 M CB 0.690 32.732 32.600 -0.931 0.000 1.440 251 M HN 0.429 nan 8.290 nan 0.000 0.473 252 K N 0.703 121.003 120.400 -0.167 0.000 2.097 252 K HA -0.077 4.153 4.320 -0.150 0.000 0.205 252 K C 0.176 176.762 176.600 -0.024 0.000 1.050 252 K CA 1.264 57.549 56.287 -0.004 0.000 0.938 252 K CB 0.200 32.766 32.500 0.109 0.000 0.718 252 K HN 0.605 nan 8.250 nan 0.000 0.442 253 R N -0.284 120.190 120.500 -0.044 0.000 2.604 253 R HA 0.324 4.574 4.340 -0.150 0.000 0.281 253 R C -1.288 174.978 176.300 -0.056 0.000 1.020 253 R CA -0.906 55.175 56.100 -0.031 0.000 0.899 253 R CB 0.779 31.081 30.300 0.004 0.000 1.205 253 R HN -0.213 nan 8.270 nan 0.000 0.450 254 N N 1.123 119.793 118.700 -0.050 0.000 2.345 254 N HA 0.133 4.783 4.740 -0.150 0.000 0.243 254 N C -0.690 174.798 175.510 -0.036 0.000 1.246 254 N CA 0.482 53.500 53.050 -0.053 0.000 0.863 254 N CB 1.163 39.627 38.487 -0.038 0.000 1.096 254 N HN 0.698 nan 8.380 nan 0.000 0.446 255 S N -0.018 115.660 115.700 -0.038 0.000 2.595 255 S HA 0.549 4.929 4.470 -0.150 0.000 0.270 255 S C -1.050 173.539 174.600 -0.018 0.000 1.145 255 S CA -0.913 57.276 58.200 -0.019 0.000 0.825 255 S CB 0.888 64.085 63.200 -0.006 0.000 1.107 255 S HN 0.701 nan 8.310 nan 0.000 0.461 256 R N 1.517 122.012 120.500 -0.008 0.000 2.615 256 R HA 0.346 4.596 4.340 -0.150 0.000 0.448 256 R C -0.391 175.909 176.300 -0.001 0.000 1.009 256 R CA -0.648 55.447 56.100 -0.007 0.000 1.111 256 R CB -0.305 29.991 30.300 -0.007 0.000 1.461 256 R HN 0.393 nan 8.270 nan 0.000 0.587 257 N N 2.156 120.858 118.700 0.004 0.000 2.500 257 N HA 0.034 4.683 4.740 -0.150 0.000 0.236 257 N C 0.874 176.388 175.510 0.007 0.000 1.022 257 N CA -0.189 52.866 53.050 0.008 0.000 0.935 257 N CB 1.248 39.744 38.487 0.014 0.000 1.147 257 N HN 0.158 nan 8.380 nan 0.000 0.512 258 L N 3.990 125.215 121.223 0.003 0.000 2.030 258 L HA -0.236 4.014 4.340 -0.150 0.000 0.222 258 L C 1.918 178.782 176.870 -0.011 0.000 1.082 258 L CA 1.959 56.796 54.840 -0.005 0.000 0.785 258 L CB -0.277 41.784 42.059 0.003 0.000 0.895 258 L HN 0.549 nan 8.230 nan 0.000 0.439 259 E N -0.634 119.567 120.200 0.002 0.000 2.153 259 E HA -0.254 4.006 4.350 -0.150 0.000 0.194 259 E C 2.128 178.729 176.600 0.001 0.000 0.988 259 E CA 1.298 57.699 56.400 0.002 0.000 0.811 259 E CB -0.115 29.593 29.700 0.014 0.000 0.746 259 E HN 0.733 nan 8.360 nan 0.000 0.466 260 E N 0.209 120.421 120.200 0.020 0.000 2.216 260 E HA -0.070 4.190 4.350 -0.150 0.000 0.192 260 E C 2.042 178.707 176.600 0.108 0.000 0.988 260 E CA 0.389 56.821 56.400 0.053 0.000 0.834 260 E CB 0.064 29.802 29.700 0.064 0.000 0.772 260 E HN 0.193 nan 8.360 nan 0.000 0.479 261 I N 0.631 121.242 120.570 0.069 0.000 2.277 261 I HA -0.199 3.881 4.170 -0.150 0.000 0.243 261 I C 2.387 178.511 176.117 0.013 0.000 1.094 261 I CA 0.671 62.026 61.300 0.093 0.000 1.393 261 I CB -0.249 37.756 38.000 0.009 0.000 1.078 261 I HN 0.038 nan 8.210 nan 0.000 0.417 262 K N 0.795 121.105 120.400 -0.150 0.000 2.044 262 K HA -0.257 3.972 4.320 -0.150 0.000 0.224 262 K C -0.322 175.966 176.600 -0.519 0.000 1.056 262 K CA 2.563 58.569 56.287 -0.469 0.000 0.962 262 K CB -1.596 30.674 32.500 -0.383 0.000 0.730 262 K HN 0.212 nan 8.250 nan 0.000 0.453 263 P HA -0.215 nan 4.420 nan 0.000 0.216 263 P C 1.091 178.335 177.300 -0.092 0.000 1.167 263 P CA 1.693 64.720 63.100 -0.121 0.000 0.914 263 P CB -0.157 31.395 31.700 -0.248 0.000 0.793 264 Y N -1.205 119.072 120.300 -0.038 0.000 2.128 264 Y HA -0.178 4.282 4.550 -0.151 0.000 0.284 264 Y C 2.373 178.262 175.900 -0.018 0.000 1.154 264 Y CA 1.007 59.098 58.100 -0.015 0.000 1.149 264 Y CB -1.556 36.887 38.460 -0.028 0.000 0.976 264 Y HN -0.107 nan 8.280 nan 0.000 0.505 265 L N -0.889 120.369 121.223 0.060 0.000 2.042 265 L HA -0.221 4.029 4.340 -0.150 0.000 0.210 265 L C 1.919 178.849 176.870 0.101 0.000 1.076 265 L CA 1.768 56.605 54.840 -0.005 0.000 0.749 265 L CB -0.965 40.999 42.059 -0.159 0.000 0.893 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N 0.049 120.033 119.950 0.056 0.000 2.186 266 F HA -0.079 4.358 4.527 -0.150 0.000 0.299 266 F C 2.780 178.598 175.800 0.031 0.000 1.090 266 F CA 1.255 59.266 58.000 0.018 0.000 1.307 266 F CB -1.045 38.097 39.000 0.237 0.000 1.019 266 F HN 0.102 nan 8.300 nan 0.000 0.489 267 R N -0.007 120.643 120.500 0.249 0.000 2.096 267 R HA -0.110 4.140 4.340 -0.150 0.000 0.235 267 R C 2.391 178.780 176.300 0.149 0.000 1.127 267 R CA 1.140 57.338 56.100 0.164 0.000 0.968 267 R CB -0.463 29.907 30.300 0.117 0.000 0.861 267 R HN 0.239 nan 8.270 nan 0.000 0.440 268 A N 0.934 123.845 122.820 0.152 0.000 1.877 268 A HA -0.169 4.061 4.320 -0.150 0.000 0.216 268 A C 2.084 179.773 177.584 0.174 0.000 1.186 268 A CA 1.336 53.458 52.037 0.142 0.000 0.620 268 A CB -0.499 18.570 19.000 0.116 0.000 0.822 268 A HN 0.254 nan 8.150 nan 0.000 0.443 269 I N -0.774 119.897 120.570 0.168 0.000 2.142 269 I HA -0.229 3.851 4.170 -0.150 0.000 0.240 269 I C 2.626 178.878 176.117 0.226 0.000 1.078 269 I CA 1.298 62.725 61.300 0.212 0.000 1.343 269 I CB -0.495 37.468 38.000 -0.062 0.000 1.046 269 I HN 0.323 nan 8.210 nan 0.000 0.405 270 E N 1.144 121.425 120.200 0.135 0.000 2.026 270 E HA -0.286 3.974 4.350 -0.150 0.000 0.206 270 E C 2.031 178.763 176.600 0.220 0.000 1.028 270 E CA 1.750 58.260 56.400 0.183 0.000 0.845 270 E CB -0.435 29.360 29.700 0.159 0.000 0.772 270 E HN 0.495 nan 8.360 nan 0.000 0.462 271 E N 0.235 120.541 120.200 0.177 0.000 2.114 271 E HA -0.180 4.080 4.350 -0.150 0.000 0.199 271 E C 2.223 178.961 176.600 0.230 0.000 1.008 271 E CA 1.365 57.877 56.400 0.187 0.000 0.810 271 E CB -0.121 29.661 29.700 0.138 0.000 0.739 271 E HN 0.084 nan 8.360 nan 0.000 0.456 272 S N 0.003 115.826 115.700 0.205 0.000 2.368 272 S HA -0.162 4.217 4.470 -0.150 0.000 0.225 272 S C 1.734 176.308 174.600 -0.043 0.000 1.030 272 S CA 1.064 59.348 58.200 0.140 0.000 0.999 272 S CB -0.322 63.043 63.200 0.276 0.000 0.844 272 S HN 0.318 nan 8.310 nan 0.000 0.459 273 Y N -0.156 120.155 120.300 0.018 0.000 2.293 273 Y HA -0.109 4.350 4.550 -0.151 0.000 0.291 273 Y C 2.230 178.144 175.900 0.023 0.000 1.137 273 Y CA 1.211 59.278 58.100 -0.055 0.000 1.202 273 Y CB -0.418 38.005 38.460 -0.063 0.000 0.990 273 Y HN 0.375 nan 8.280 nan 0.000 0.537 274 Y N 0.954 121.312 120.300 0.097 0.000 2.200 274 Y HA -0.201 4.258 4.550 -0.151 0.000 0.290 274 Y C 1.993 177.911 175.900 0.031 0.000 1.137 274 Y CA 1.604 59.749 58.100 0.075 0.000 1.163 274 Y CB -0.243 38.270 38.460 0.089 0.000 0.988 274 Y HN -0.090 nan 8.280 nan 0.000 0.518 275 K N -0.065 120.330 120.400 -0.008 0.000 2.217 275 K HA -0.063 4.166 4.320 -0.150 0.000 0.202 275 K C 1.997 178.490 176.600 -0.179 0.000 1.051 275 K CA 1.157 57.382 56.287 -0.103 0.000 0.952 275 K CB -0.122 32.407 32.500 0.049 0.000 0.736 275 K HN 0.375 nan 8.250 nan 0.000 0.453 276 L N 0.616 121.709 121.223 -0.215 0.000 2.109 276 L HA -0.168 4.082 4.340 -0.150 0.000 0.207 276 L C 1.090 177.809 176.870 -0.252 0.000 1.086 276 L CA 0.730 55.397 54.840 -0.289 0.000 0.760 276 L CB -0.425 41.367 42.059 -0.445 0.000 0.910 276 L HN 0.296 nan 8.230 nan 0.000 0.437 277 D N -0.691 119.590 120.400 -0.199 0.000 3.452 277 D HA -0.300 4.250 4.640 -0.150 0.000 0.164 277 D C 1.316 177.553 176.300 -0.106 0.000 1.074 277 D CA 1.943 55.853 54.000 -0.149 0.000 1.069 277 D CB -0.355 40.340 40.800 -0.176 0.000 0.527 277 D HN -0.133 nan 8.370 nan 0.000 0.558 278 K N 0.417 120.757 120.400 -0.100 0.000 2.152 278 K HA -0.063 4.167 4.320 -0.150 0.000 0.206 278 K C 0.767 177.311 176.600 -0.094 0.000 1.048 278 K CA 1.073 57.316 56.287 -0.074 0.000 0.933 278 K CB -0.573 31.888 32.500 -0.064 0.000 0.721 278 K HN 0.423 nan 8.250 nan 0.000 0.447 279 R N 1.025 121.418 120.500 -0.178 0.000 2.583 279 R HA 0.022 4.272 4.340 -0.150 0.000 0.274 279 R C 0.084 176.321 176.300 -0.105 0.000 0.998 279 R CA 0.237 56.193 56.100 -0.241 0.000 1.081 279 R CB 0.264 30.212 30.300 -0.587 0.000 0.940 279 R HN -0.028 nan 8.270 nan 0.000 0.413 280 I N 5.693 126.287 120.570 0.040 0.000 2.410 280 I HA 0.279 4.358 4.170 -0.150 0.000 0.286 280 I C -2.162 174.109 176.117 0.256 0.000 1.009 280 I CA -3.029 58.338 61.300 0.112 0.000 1.111 280 I CB 1.589 39.641 38.000 0.086 0.000 1.262 280 I HN 0.375 nan 8.210 nan 0.000 0.443 281 P HA 0.340 nan 4.420 nan 0.000 0.282 281 P C 0.045 177.379 177.300 0.057 0.000 1.249 281 P CA -0.458 62.734 63.100 0.154 0.000 0.806 281 P CB 1.696 33.498 31.700 0.170 0.000 0.984 282 K N 0.501 120.898 120.400 -0.005 0.000 2.335 282 K HA 0.284 4.514 4.320 -0.150 0.000 0.195 282 K C 0.675 177.299 176.600 0.039 0.000 1.058 282 K CA 0.222 56.511 56.287 0.005 0.000 0.988 282 K CB 0.591 33.093 32.500 0.003 0.000 0.880 282 K HN 0.512 nan 8.250 nan 0.000 0.513 283 A N 1.729 124.543 122.820 -0.011 0.000 2.337 283 A HA 0.616 4.846 4.320 -0.150 0.000 0.329 283 A C -1.015 176.530 177.584 -0.064 0.000 1.146 283 A CA -0.613 51.398 52.037 -0.043 0.000 0.800 283 A CB 0.874 19.798 19.000 -0.127 0.000 1.220 283 A HN 0.247 nan 8.150 nan 0.000 0.472 284 I N 1.945 122.414 120.570 -0.170 0.000 2.533 284 I HA 0.481 4.561 4.170 -0.150 0.000 0.290 284 I C -1.401 174.467 176.117 -0.414 0.000 1.056 284 I CA -0.476 60.624 61.300 -0.333 0.000 1.057 284 I CB 1.432 39.308 38.000 -0.206 0.000 1.240 284 I HN 0.705 nan 8.210 nan 0.000 0.423 285 H N 6.229 125.141 119.070 -0.262 0.000 2.609 285 H HA 0.420 4.886 4.556 -0.151 0.000 0.344 285 H C -1.027 174.193 175.328 -0.179 0.000 1.040 285 H CA -0.450 55.503 56.048 -0.158 0.000 1.216 285 H CB 2.515 32.200 29.762 -0.129 0.000 1.529 285 H HN 0.271 nan 8.280 nan 0.000 0.519 286 V N 4.329 124.254 119.914 0.017 0.000 2.481 286 V HA 0.220 4.250 4.120 -0.150 0.000 0.286 286 V C 0.024 176.117 176.094 -0.001 0.000 1.042 286 V CA -0.575 61.714 62.300 -0.018 0.000 0.928 286 V CB 1.725 33.544 31.823 -0.005 0.000 0.986 286 V HN 0.436 nan 8.190 nan 0.000 0.462 287 V N 4.191 124.093 119.914 -0.021 0.000 2.487 287 V HA 0.812 4.842 4.120 -0.150 0.000 0.298 287 V C 0.128 176.207 176.094 -0.026 0.000 1.028 287 V CA -0.576 61.708 62.300 -0.025 0.000 0.860 287 V CB 1.569 33.371 31.823 -0.035 0.000 0.991 287 V HN 0.961 nan 8.190 nan 0.000 0.427 288 A N 4.360 127.165 122.820 -0.027 0.000 2.342 288 A HA 0.870 5.100 4.320 -0.150 0.000 0.323 288 A C -0.809 176.755 177.584 -0.033 0.000 1.125 288 A CA -0.597 51.422 52.037 -0.030 0.000 0.785 288 A CB 1.708 20.692 19.000 -0.027 0.000 1.221 288 A HN 0.665 nan 8.150 nan 0.000 0.463 289 V N 3.076 122.968 119.914 -0.038 0.000 2.347 289 V HA 0.423 4.453 4.120 -0.150 0.000 0.280 289 V C 0.956 177.028 176.094 -0.037 0.000 1.021 289 V CA -0.040 62.238 62.300 -0.035 0.000 0.847 289 V CB 1.178 32.980 31.823 -0.036 0.000 0.990 289 V HN 1.113 nan 8.190 nan 0.000 0.444 290 T N 1.217 115.753 114.554 -0.031 0.000 2.726 290 T HA 0.153 4.413 4.350 -0.150 0.000 0.294 290 T C 1.281 175.963 174.700 -0.029 0.000 1.013 290 T CA 0.149 62.232 62.100 -0.029 0.000 0.996 290 T CB 0.702 69.556 68.868 -0.022 0.000 1.016 290 T HN 0.827 nan 8.240 nan 0.000 0.529 291 E N 0.759 120.942 120.200 -0.027 0.000 2.160 291 E HA -0.213 4.046 4.350 -0.150 0.000 0.195 291 E C 0.968 177.556 176.600 -0.020 0.000 0.991 291 E CA 1.519 57.904 56.400 -0.025 0.000 0.810 291 E CB -0.404 29.284 29.700 -0.021 0.000 0.742 291 E HN 0.852 nan 8.360 nan 0.000 0.466 292 D N 1.337 121.727 120.400 -0.017 0.000 2.325 292 D HA -0.004 4.546 4.640 -0.150 0.000 0.225 292 D C 0.804 177.095 176.300 -0.015 0.000 1.096 292 D CA -0.142 53.850 54.000 -0.014 0.000 0.844 292 D CB -0.185 40.608 40.800 -0.012 0.000 0.925 292 D HN 0.327 nan 8.370 nan 0.000 0.513 293 L N -0.395 120.817 121.223 -0.019 0.000 3.938 293 L HA -0.217 4.033 4.340 -0.150 0.000 0.405 293 L C -0.205 176.653 176.870 -0.019 0.000 1.202 293 L CA 0.291 55.119 54.840 -0.019 0.000 0.920 293 L CB -1.861 40.188 42.059 -0.016 0.000 2.054 293 L HN 0.142 nan 8.230 nan 0.000 0.815 294 D N 0.550 120.938 120.400 -0.020 0.000 2.294 294 D HA 0.644 5.194 4.640 -0.150 0.000 0.250 294 D C 0.010 176.296 176.300 -0.024 0.000 1.058 294 D CA -0.230 53.758 54.000 -0.020 0.000 0.950 294 D CB 1.053 41.843 40.800 -0.018 0.000 1.158 294 D HN 0.186 nan 8.370 nan 0.000 0.453 295 I N 1.889 122.443 120.570 -0.026 0.000 2.354 295 I HA 0.328 4.408 4.170 -0.150 0.000 0.292 295 I C -0.682 175.416 176.117 -0.031 0.000 0.989 295 I CA -0.934 60.348 61.300 -0.031 0.000 1.188 295 I CB 1.735 39.714 38.000 -0.035 0.000 1.342 295 I HN 0.066 nan 8.210 nan 0.000 0.457 296 V N 4.755 124.651 119.914 -0.030 0.000 2.588 296 V HA 0.633 4.663 4.120 -0.150 0.000 0.304 296 V C -0.294 175.785 176.094 -0.025 0.000 1.042 296 V CA -0.477 61.808 62.300 -0.025 0.000 0.877 296 V CB 1.905 33.717 31.823 -0.018 0.000 0.996 296 V HN 0.878 nan 8.190 nan 0.000 0.425 297 S N 4.428 120.114 115.700 -0.023 0.000 2.564 297 S HA 0.856 5.236 4.470 -0.150 0.000 0.274 297 S C -1.214 173.405 174.600 0.031 0.000 1.124 297 S CA -1.138 57.056 58.200 -0.009 0.000 0.869 297 S CB 2.807 65.975 63.200 -0.052 0.000 1.105 297 S HN 0.567 nan 8.310 nan 0.000 0.472 298 R N 0.752 121.296 120.500 0.074 0.000 2.538 298 R HA 0.714 4.964 4.340 -0.150 0.000 0.292 298 R C -0.013 176.373 176.300 0.144 0.000 1.008 298 R CA -0.361 55.797 56.100 0.097 0.000 0.896 298 R CB 1.769 32.099 30.300 0.051 0.000 1.187 298 R HN 1.006 nan 8.270 nan 0.000 0.440 299 G N 0.853 109.760 108.800 0.179 0.000 3.013 299 G HA2 0.779 4.649 3.960 -0.150 0.000 0.278 299 G HA3 0.779 4.649 3.960 -0.150 0.000 0.278 299 G C -1.158 173.688 174.900 -0.089 0.000 1.353 299 G CA -0.537 44.516 45.100 -0.077 0.000 1.043 299 G HN 0.364 nan 8.290 nan 0.000 0.523 300 R N -1.075 119.343 120.500 -0.137 0.000 2.604 300 R HA 0.461 4.711 4.340 -0.150 0.000 0.261 300 R C -1.470 174.851 176.300 0.034 0.000 1.080 300 R CA -0.457 55.619 56.100 -0.040 0.000 0.917 300 R CB 1.714 32.039 30.300 0.042 0.000 1.252 300 R HN 0.585 nan 8.270 nan 0.000 0.456 301 T N 3.571 118.081 114.554 -0.072 0.000 2.867 301 T HA 0.561 4.820 4.350 -0.150 0.000 0.282 301 T C -1.145 173.515 174.700 -0.067 0.000 1.000 301 T CA -0.042 62.070 62.100 0.021 0.000 1.042 301 T CB 0.492 69.338 68.868 -0.036 0.000 0.973 301 T HN 0.246 nan 8.240 nan 0.000 0.465 302 F N 4.010 123.873 119.950 -0.145 0.000 2.500 302 F HA 0.333 4.771 4.527 -0.149 0.000 0.349 302 F C -1.369 174.270 175.800 -0.269 0.000 1.127 302 F CA -2.524 55.319 58.000 -0.261 0.000 0.998 302 F CB 1.680 40.372 39.000 -0.513 0.000 1.237 302 F HN 0.346 nan 8.300 nan 0.000 0.439 303 P HA -0.276 nan 4.420 nan 0.000 0.218 303 P C 1.113 178.484 177.300 0.118 0.000 1.150 303 P CA 2.089 65.241 63.100 0.087 0.000 0.841 303 P CB -0.073 31.701 31.700 0.124 0.000 0.784 304 H N -0.131 119.023 119.070 0.140 0.000 2.268 304 H HA 0.366 4.832 4.556 -0.150 0.000 0.313 304 H C 1.110 176.502 175.328 0.107 0.000 1.056 304 H CA 1.210 57.326 56.048 0.113 0.000 1.369 304 H CB -0.865 28.964 29.762 0.113 0.000 1.422 304 H HN 0.199 nan 8.280 nan 0.000 0.520 305 G N 0.420 109.173 108.800 -0.078 0.000 2.405 305 G HA2 0.350 4.220 3.960 -0.150 0.000 0.303 305 G HA3 0.350 4.220 3.960 -0.150 0.000 0.303 305 G C -1.469 173.403 174.900 -0.048 0.000 1.644 305 G CA -0.697 44.399 45.100 -0.007 0.000 0.899 305 G HN 0.282 nan 8.290 nan 0.000 0.667 306 I N 2.788 123.318 120.570 -0.066 0.000 2.291 306 I HA 0.298 4.378 4.170 -0.150 0.000 0.290 306 I C 1.199 177.340 176.117 0.039 0.000 1.050 306 I CA -0.566 60.675 61.300 -0.098 0.000 1.245 306 I CB 1.310 39.238 38.000 -0.119 0.000 1.405 306 I HN 0.592 nan 8.210 nan 0.000 0.478 307 S N 5.842 121.537 115.700 -0.009 0.000 2.593 307 S HA 0.158 4.538 4.470 -0.150 0.000 0.269 307 S C 1.167 175.597 174.600 -0.283 0.000 1.334 307 S CA -0.523 57.635 58.200 -0.069 0.000 1.015 307 S CB 1.653 64.821 63.200 -0.054 0.000 0.912 307 S HN 0.702 nan 8.310 nan 0.000 0.541 308 K N 0.911 120.903 120.400 -0.680 0.000 2.032 308 K HA -0.191 4.039 4.320 -0.150 0.000 0.209 308 K C 1.688 178.117 176.600 -0.285 0.000 1.048 308 K CA 2.160 57.761 56.287 -1.144 0.000 0.927 308 K CB -0.496 31.390 32.500 -1.023 0.000 0.712 308 K HN 0.780 nan 8.250 nan 0.000 0.441 309 E N -0.379 119.758 120.200 -0.106 0.000 2.204 309 E HA -0.101 4.159 4.350 -0.150 0.000 0.195 309 E C 1.870 178.504 176.600 0.056 0.000 0.990 309 E CA 1.397 57.813 56.400 0.026 0.000 0.821 309 E CB -0.233 29.412 29.700 -0.092 0.000 0.750 309 E HN 0.263 nan 8.360 nan 0.000 0.477 310 T N 0.017 114.570 114.554 -0.001 0.000 2.857 310 T HA -0.033 4.227 4.350 -0.150 0.000 0.266 310 T C 1.883 176.605 174.700 0.035 0.000 1.048 310 T CA 1.027 63.137 62.100 0.016 0.000 1.139 310 T CB -0.210 68.642 68.868 -0.026 0.000 0.874 310 T HN 0.290 nan 8.240 nan 0.000 0.455 311 A N 0.194 123.034 122.820 0.034 0.000 1.933 311 A HA -0.080 4.150 4.320 -0.150 0.000 0.218 311 A C 1.955 179.629 177.584 0.151 0.000 1.175 311 A CA 1.347 53.467 52.037 0.139 0.000 0.628 311 A CB -0.982 18.218 19.000 0.332 0.000 0.814 311 A HN 0.540 nan 8.150 nan 0.000 0.444 312 Y N 1.321 121.656 120.300 0.059 0.000 2.081 312 Y HA -0.284 4.175 4.550 -0.151 0.000 0.280 312 Y C 3.249 179.266 175.900 0.196 0.000 1.163 312 Y CA 2.354 60.502 58.100 0.079 0.000 1.135 312 Y CB -0.333 37.987 38.460 -0.234 0.000 0.970 312 Y HN 0.491 nan 8.280 nan 0.000 0.498 313 S N -0.917 114.946 115.700 0.272 0.000 2.414 313 S HA -0.136 4.244 4.470 -0.150 0.000 0.227 313 S C 1.799 176.516 174.600 0.195 0.000 1.022 313 S CA 1.137 59.469 58.200 0.220 0.000 0.958 313 S CB -0.250 63.037 63.200 0.145 0.000 0.797 313 S HN 0.388 nan 8.310 nan 0.000 0.493 314 E N 2.508 122.815 120.200 0.179 0.000 2.208 314 E HA -0.061 4.199 4.350 -0.150 0.000 0.193 314 E C 2.072 178.770 176.600 0.165 0.000 0.988 314 E CA 1.188 57.703 56.400 0.191 0.000 0.828 314 E CB -0.429 29.397 29.700 0.210 0.000 0.763 314 E HN 0.704 nan 8.360 nan 0.000 0.478 315 S N -0.963 114.831 115.700 0.157 0.000 2.387 315 S HA -0.103 4.277 4.470 -0.150 0.000 0.226 315 S C 2.102 176.766 174.600 0.106 0.000 1.026 315 S CA 1.052 59.322 58.200 0.117 0.000 0.972 315 S CB -0.628 62.645 63.200 0.122 0.000 0.814 315 S HN 0.111 nan 8.310 nan 0.000 0.477 316 V N 2.540 122.544 119.914 0.150 0.000 2.332 316 V HA -0.196 3.834 4.120 -0.150 0.000 0.248 316 V C 2.711 178.856 176.094 0.085 0.000 1.055 316 V CA 2.197 64.564 62.300 0.111 0.000 1.038 316 V CB -0.745 31.180 31.823 0.169 0.000 0.651 316 V HN 0.527 nan 8.190 nan 0.000 0.450 317 K N -0.247 120.215 120.400 0.102 0.000 2.057 317 K HA -0.108 4.122 4.320 -0.150 0.000 0.207 317 K C 2.095 178.734 176.600 0.065 0.000 1.049 317 K CA 1.332 57.668 56.287 0.082 0.000 0.931 317 K CB -0.318 32.239 32.500 0.096 0.000 0.714 317 K HN 0.354 nan 8.250 nan 0.000 0.440 318 L N 0.736 122.001 121.223 0.070 0.000 2.083 318 L HA -0.176 4.074 4.340 -0.150 0.000 0.209 318 L C 2.386 179.276 176.870 0.034 0.000 1.083 318 L CA 0.418 55.289 54.840 0.052 0.000 0.752 318 L CB -0.364 41.726 42.059 0.052 0.000 0.899 318 L HN 0.176 nan 8.230 nan 0.000 0.433 319 L N -0.333 120.908 121.223 0.030 0.000 2.093 319 L HA -0.208 4.041 4.340 -0.150 0.000 0.208 319 L C 2.467 179.345 176.870 0.013 0.000 1.085 319 L CA 1.713 56.560 54.840 0.012 0.000 0.755 319 L CB -0.493 41.564 42.059 -0.003 0.000 0.904 319 L HN 0.227 nan 8.230 nan 0.000 0.435 320 Q N -0.534 119.280 119.800 0.023 0.000 2.079 320 Q HA -0.243 4.007 4.340 -0.150 0.000 0.200 320 Q C 2.265 178.276 176.000 0.018 0.000 0.974 320 Q CA 1.793 57.609 55.803 0.021 0.000 0.840 320 Q CB -0.256 28.500 28.738 0.029 0.000 0.898 320 Q HN 0.461 nan 8.270 nan 0.000 0.430 321 K N 0.790 121.203 120.400 0.022 0.000 2.152 321 K HA -0.176 4.054 4.320 -0.150 0.000 0.206 321 K C 1.860 178.467 176.600 0.013 0.000 1.048 321 K CA 1.050 57.348 56.287 0.019 0.000 0.933 321 K CB -0.050 32.464 32.500 0.023 0.000 0.721 321 K HN 0.209 nan 8.250 nan 0.000 0.447 322 I N 0.745 121.322 120.570 0.012 0.000 2.202 322 I HA -0.275 3.805 4.170 -0.150 0.000 0.242 322 I C 1.954 178.072 176.117 0.002 0.000 1.091 322 I CA 0.535 61.838 61.300 0.005 0.000 1.368 322 I CB -0.140 37.861 38.000 0.002 0.000 1.058 322 I HN 0.148 nan 8.210 nan 0.000 0.410 323 L N 0.619 121.844 121.223 0.002 0.000 2.131 323 L HA -0.199 4.051 4.340 -0.150 0.000 0.210 323 L C 2.359 179.231 176.870 0.002 0.000 1.092 323 L CA 1.829 56.669 54.840 0.000 0.000 0.759 323 L CB -1.252 40.808 42.059 0.001 0.000 0.903 323 L HN 0.319 nan 8.230 nan 0.000 0.435 324 E N -0.667 119.536 120.200 0.005 0.000 2.208 324 E HA -0.144 4.116 4.350 -0.150 0.000 0.193 324 E C 1.575 178.177 176.600 0.004 0.000 0.988 324 E CA 0.745 57.148 56.400 0.005 0.000 0.828 324 E CB 0.065 29.769 29.700 0.008 0.000 0.763 324 E HN 0.566 nan 8.360 nan 0.000 0.478 325 E N 0.128 120.330 120.200 0.003 0.000 2.472 325 E HA 0.043 4.303 4.350 -0.150 0.000 0.196 325 E C -0.102 176.498 176.600 -0.001 0.000 1.033 325 E CA 0.055 56.456 56.400 0.002 0.000 0.886 325 E CB 0.596 30.298 29.700 0.003 0.000 0.944 325 E HN -0.001 nan 8.360 nan 0.000 0.492 326 D N 0.330 120.729 120.400 -0.002 0.000 2.855 326 D HA 0.087 4.637 4.640 -0.150 0.000 0.241 326 D C -0.253 176.044 176.300 -0.005 0.000 1.277 326 D CA -0.143 53.855 54.000 -0.005 0.000 0.918 326 D CB 1.524 42.320 40.800 -0.007 0.000 1.462 326 D HN -0.121 nan 8.370 nan 0.000 0.559 327 E N 1.417 121.614 120.200 -0.005 0.000 2.478 327 E HA 0.076 4.335 4.350 -0.150 0.000 0.194 327 E C 0.306 176.902 176.600 -0.006 0.000 1.045 327 E CA 0.039 56.436 56.400 -0.004 0.000 0.868 327 E CB 0.718 30.416 29.700 -0.003 0.000 0.885 327 E HN 0.173 nan 8.360 nan 0.000 0.505 328 R N 1.591 122.086 120.500 -0.008 0.000 2.694 328 R HA 0.129 4.379 4.340 -0.150 0.000 0.268 328 R C 0.294 176.586 176.300 -0.013 0.000 1.061 328 R CA 0.210 56.304 56.100 -0.011 0.000 1.133 328 R CB 0.567 30.860 30.300 -0.012 0.000 1.020 328 R HN -0.077 nan 8.270 nan 0.000 0.475 329 K N 1.640 122.031 120.400 -0.015 0.000 2.219 329 K HA 0.205 4.435 4.320 -0.150 0.000 0.258 329 K C 0.146 176.729 176.600 -0.027 0.000 1.008 329 K CA -0.058 56.217 56.287 -0.019 0.000 0.928 329 K CB 0.582 33.071 32.500 -0.019 0.000 0.983 329 K HN 0.370 nan 8.250 nan 0.000 0.484 330 I N 1.612 122.161 120.570 -0.035 0.000 2.437 330 I HA 0.217 4.296 4.170 -0.150 0.000 0.298 330 I C 1.325 177.402 176.117 -0.068 0.000 0.984 330 I CA -0.284 60.988 61.300 -0.047 0.000 1.214 330 I CB 1.670 39.642 38.000 -0.048 0.000 1.365 330 I HN 0.674 nan 8.210 nan 0.000 0.469 331 R N 4.211 124.667 120.500 -0.073 0.000 2.191 331 R HA 0.309 4.558 4.340 -0.150 0.000 0.196 331 R C 0.131 176.356 176.300 -0.125 0.000 0.991 331 R CA 0.289 56.335 56.100 -0.090 0.000 1.075 331 R CB 0.619 30.881 30.300 -0.063 0.000 1.040 331 R HN 0.564 nan 8.270 nan 0.000 0.526 332 R N -0.002 120.437 120.500 -0.102 0.000 2.686 332 R HA 0.435 4.685 4.340 -0.150 0.000 0.283 332 R C -1.645 174.606 176.300 -0.082 0.000 0.978 332 R CA -0.915 55.121 56.100 -0.106 0.000 0.897 332 R CB 2.301 32.559 30.300 -0.069 0.000 1.192 332 R HN 0.028 nan 8.270 nan 0.000 0.457 333 I N 0.438 120.962 120.570 -0.077 0.000 2.686 333 I HA 0.763 4.843 4.170 -0.150 0.000 0.295 333 I C -0.613 175.498 176.117 -0.009 0.000 1.114 333 I CA -0.091 61.184 61.300 -0.042 0.000 1.038 333 I CB 2.303 40.277 38.000 -0.042 0.000 1.238 333 I HN 0.766 nan 8.210 nan 0.000 0.420 334 G N 4.469 113.265 108.800 -0.007 0.000 2.570 334 G HA2 0.635 4.505 3.960 -0.150 0.000 0.310 334 G HA3 0.635 4.505 3.960 -0.150 0.000 0.310 334 G C -2.145 172.745 174.900 -0.017 0.000 1.266 334 G CA -0.162 44.942 45.100 0.007 0.000 0.825 334 G HN 0.846 nan 8.290 nan 0.000 0.483 335 V N -0.608 119.290 119.914 -0.027 0.000 3.147 335 V HA 0.911 4.941 4.120 -0.150 0.000 0.306 335 V C -1.293 174.701 176.094 -0.167 0.000 1.209 335 V CA -0.923 61.300 62.300 -0.128 0.000 1.023 335 V CB 2.294 34.020 31.823 -0.161 0.000 1.059 335 V HN 1.023 nan 8.190 nan 0.000 0.435 336 R N 3.016 123.325 120.500 -0.318 0.000 2.621 336 R HA 0.636 4.886 4.340 -0.150 0.000 0.284 336 R C -2.282 173.755 176.300 -0.439 0.000 0.998 336 R CA -0.406 55.568 56.100 -0.211 0.000 0.895 336 R CB 1.812 32.082 30.300 -0.050 0.000 1.195 336 R HN 0.580 nan 8.270 nan 0.000 0.450 337 F N 1.802 121.766 119.950 0.022 0.000 2.495 337 F HA 0.518 4.956 4.527 -0.149 0.000 0.327 337 F C 0.336 176.036 175.800 -0.166 0.000 1.103 337 F CA -0.215 57.759 58.000 -0.044 0.000 0.949 337 F CB 2.357 41.343 39.000 -0.024 0.000 1.142 337 F HN 0.669 nan 8.300 nan 0.000 0.457 338 S N 0.464 116.042 115.700 -0.203 0.000 2.819 338 S HA 0.584 4.964 4.470 -0.150 0.000 0.299 338 S C -1.297 172.867 174.600 -0.725 0.000 1.192 338 S CA -1.324 56.515 58.200 -0.602 0.000 0.847 338 S CB 1.521 64.584 63.200 -0.228 0.000 1.224 338 S HN 0.596 nan 8.310 nan 0.000 0.537 339 K N 0.599 120.628 120.400 -0.618 0.000 4.405 339 K HA -0.155 4.075 4.320 -0.150 0.000 0.287 339 K C -1.290 175.126 176.600 -0.305 0.000 0.905 339 K CA 0.489 56.575 56.287 -0.334 0.000 0.867 339 K CB -1.976 30.431 32.500 -0.154 0.000 1.652 339 K HN 0.435 nan 8.250 nan 0.000 0.435 340 F N 1.361 121.327 119.950 0.027 0.000 2.389 340 F HA 0.377 4.817 4.527 -0.146 0.000 0.337 340 F C 1.618 177.426 175.800 0.013 0.000 1.112 340 F CA -1.013 56.994 58.000 0.013 0.000 1.192 340 F CB 0.461 39.461 39.000 -0.000 0.000 1.185 340 F HN 0.084 nan 8.300 nan 0.000 0.552 341 I N 1.436 122.129 120.570 0.204 0.000 2.662 341 I HA 0.173 4.253 4.170 -0.150 0.000 0.291 341 I C 0.272 176.451 176.117 0.103 0.000 1.046 341 I CA -0.302 61.069 61.300 0.118 0.000 1.361 341 I CB 0.775 38.830 38.000 0.092 0.000 1.429 341 I HN 0.634 nan 8.210 nan 0.000 0.558 342 E N 0.000 120.243 120.200 0.071 0.000 2.725 342 E HA 0.000 4.260 4.350 -0.150 0.000 0.291 342 E CA 0.000 56.430 56.400 0.050 0.000 0.976 342 E CB 0.000 29.727 29.700 0.045 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440