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 1s97_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 I N 5.516 126.128 120.570 0.071 0.000 2.382 2 I HA 0.472 4.630 4.170 -0.020 0.000 0.285 2 I C -0.767 175.459 176.117 0.182 0.000 1.007 2 I CA -0.940 60.446 61.300 0.143 0.000 1.142 2 I CB 1.695 39.743 38.000 0.081 0.000 1.289 2 I HN 0.347 nan 8.210 nan 0.000 0.453 3 V N 7.358 127.412 119.914 0.234 0.000 2.394 3 V HA 0.374 4.482 4.120 -0.020 0.000 0.282 3 V C -0.132 176.115 176.094 0.255 0.000 1.031 3 V CA -0.594 61.850 62.300 0.241 0.000 0.881 3 V CB 2.084 34.066 31.823 0.266 0.000 0.982 3 V HN 0.513 nan 8.190 nan 0.000 0.451 4 L N 5.854 127.213 121.223 0.227 0.000 2.298 4 L HA 0.598 4.926 4.340 -0.020 0.000 0.284 4 L C -1.127 175.858 176.870 0.192 0.000 1.013 4 L CA -0.487 54.459 54.840 0.177 0.000 0.824 4 L CB 1.008 43.124 42.059 0.096 0.000 1.221 4 L HN 0.645 nan 8.230 nan 0.000 0.418 5 F N 5.853 125.805 119.950 0.003 0.000 2.420 5 F HA 0.609 5.125 4.527 -0.018 0.000 0.342 5 F C -0.903 174.795 175.800 -0.171 0.000 1.113 5 F CA -0.499 57.409 58.000 -0.153 0.000 1.059 5 F CB 1.483 40.374 39.000 -0.182 0.000 1.128 5 F HN 0.094 nan 8.300 nan 0.000 0.475 6 V N 5.421 124.756 119.914 -0.965 0.000 2.495 6 V HA 0.363 4.471 4.120 -0.020 0.000 0.298 6 V C -1.124 174.275 176.094 -1.158 0.000 1.031 6 V CA -0.655 61.195 62.300 -0.749 0.000 0.871 6 V CB 1.643 33.255 31.823 -0.352 0.000 0.988 6 V HN 0.697 nan 8.190 nan 0.000 0.432 7 D N 3.894 123.856 120.400 -0.729 0.000 2.575 7 D HA 0.358 4.986 4.640 -0.020 0.000 0.250 7 D C -0.892 175.281 176.300 -0.212 0.000 1.279 7 D CA -0.456 53.184 54.000 -0.600 0.000 0.925 7 D CB 1.152 41.753 40.800 -0.331 0.000 1.261 7 D HN 0.140 nan 8.370 nan 0.000 0.567 8 F N 1.897 121.640 119.950 -0.346 0.000 2.538 8 F HA 0.187 4.697 4.527 -0.028 0.000 0.371 8 F C 1.229 176.931 175.800 -0.163 0.000 1.087 8 F CA -0.730 57.099 58.000 -0.285 0.000 1.250 8 F CB 0.084 38.795 39.000 -0.482 0.000 1.110 8 F HN 0.131 nan 8.300 nan 0.000 0.570 9 D N 3.467 123.886 120.400 0.031 0.000 2.425 9 D HA -0.034 4.594 4.640 -0.020 0.000 0.247 9 D C 0.582 176.739 176.300 -0.239 0.000 1.147 9 D CA 0.062 54.050 54.000 -0.020 0.000 0.879 9 D CB 0.090 40.859 40.800 -0.051 0.000 1.179 9 D HN 0.661 nan 8.370 nan 0.000 0.456 10 Y N 0.076 120.477 120.300 0.167 0.000 2.922 10 Y HA -0.359 4.181 4.550 -0.017 0.000 0.220 10 Y C 0.877 176.805 175.900 0.045 0.000 1.086 10 Y CA -0.359 57.780 58.100 0.065 0.000 0.937 10 Y CB -2.396 36.109 38.460 0.075 0.000 1.125 10 Y HN 0.296 nan 8.280 nan 0.000 0.514 11 F N 1.175 120.987 119.950 -0.230 0.000 2.039 11 F HA -0.366 4.143 4.527 -0.030 0.000 0.296 11 F C 2.171 177.834 175.800 -0.228 0.000 1.119 11 F CA 2.246 60.107 58.000 -0.232 0.000 1.211 11 F CB -0.852 38.058 39.000 -0.150 0.000 0.956 11 F HN 0.341 nan 8.300 nan 0.000 0.496 12 Y N 0.142 120.170 120.300 -0.454 0.000 2.114 12 Y HA -0.191 4.346 4.550 -0.022 0.000 0.282 12 Y C 2.662 178.161 175.900 -0.669 0.000 1.165 12 Y CA 0.930 58.422 58.100 -1.013 0.000 1.148 12 Y CB -1.859 36.197 38.460 -0.673 0.000 0.972 12 Y HN 0.175 nan 8.280 nan 0.000 0.504 13 A N -0.335 122.440 122.820 -0.075 0.000 1.898 13 A HA -0.230 4.078 4.320 -0.020 0.000 0.216 13 A C 2.293 179.927 177.584 0.084 0.000 1.181 13 A CA 1.562 53.636 52.037 0.061 0.000 0.620 13 A CB -0.862 18.248 19.000 0.183 0.000 0.819 13 A HN 0.522 nan 8.150 nan 0.000 0.442 14 Q N -0.114 119.716 119.800 0.049 0.000 2.135 14 Q HA -0.146 4.182 4.340 -0.020 0.000 0.204 14 Q C 1.908 177.843 176.000 -0.107 0.000 0.981 14 Q CA 2.004 57.774 55.803 -0.055 0.000 0.856 14 Q CB -0.244 28.207 28.738 -0.477 0.000 0.902 14 Q HN 0.412 nan 8.270 nan 0.000 0.425 15 V N 1.377 121.134 119.914 -0.262 0.000 2.295 15 V HA -0.243 3.865 4.120 -0.020 0.000 0.246 15 V C 2.247 178.324 176.094 -0.029 0.000 1.049 15 V CA 1.973 64.156 62.300 -0.195 0.000 1.024 15 V CB -0.593 31.044 31.823 -0.310 0.000 0.648 15 V HN 0.386 nan 8.190 nan 0.000 0.447 16 E N 0.062 120.266 120.200 0.008 0.000 2.118 16 E HA -0.246 4.092 4.350 -0.020 0.000 0.195 16 E C 2.196 178.828 176.600 0.054 0.000 0.992 16 E CA 1.308 57.754 56.400 0.078 0.000 0.804 16 E CB -0.217 29.541 29.700 0.098 0.000 0.741 16 E HN 0.702 nan 8.360 nan 0.000 0.458 17 E N 0.163 120.393 120.200 0.051 0.000 2.106 17 E HA -0.111 4.227 4.350 -0.020 0.000 0.192 17 E C 2.188 178.812 176.600 0.039 0.000 0.984 17 E CA 0.886 57.322 56.400 0.061 0.000 0.806 17 E CB 0.139 29.902 29.700 0.105 0.000 0.750 17 E HN 0.031 nan 8.360 nan 0.000 0.458 18 V N 1.430 121.356 119.914 0.020 0.000 2.358 18 V HA -0.211 3.897 4.120 -0.020 0.000 0.246 18 V C 2.134 178.239 176.094 0.019 0.000 1.047 18 V CA 1.265 63.572 62.300 0.012 0.000 1.035 18 V CB -0.312 31.508 31.823 -0.006 0.000 0.658 18 V HN 0.312 nan 8.190 nan 0.000 0.452 19 L N 0.152 121.390 121.223 0.026 0.000 2.478 19 L HA 0.075 4.403 4.340 -0.020 0.000 0.223 19 L C 0.870 177.758 176.870 0.029 0.000 1.140 19 L CA 0.802 55.660 54.840 0.029 0.000 0.842 19 L CB -0.311 41.771 42.059 0.038 0.000 0.953 19 L HN 0.418 nan 8.230 nan 0.000 0.452 20 N N -0.605 118.114 118.700 0.032 0.000 2.751 20 N HA 0.181 4.909 4.740 -0.020 0.000 0.234 20 N C -2.126 173.402 175.510 0.031 0.000 1.403 20 N CA -1.429 51.639 53.050 0.031 0.000 0.747 20 N CB 1.046 39.554 38.487 0.035 0.000 1.326 20 N HN -0.265 nan 8.380 nan 0.000 0.532 21 P HA -0.181 nan 4.420 nan 0.000 0.218 21 P C 1.077 178.393 177.300 0.027 0.000 1.147 21 P CA 1.437 64.553 63.100 0.027 0.000 0.827 21 P CB 0.173 31.886 31.700 0.021 0.000 0.778 22 S N -2.007 113.708 115.700 0.024 0.000 2.595 22 S HA -0.038 4.420 4.470 -0.020 0.000 0.235 22 S C 1.614 176.228 174.600 0.024 0.000 0.974 22 S CA 0.665 58.879 58.200 0.022 0.000 0.942 22 S CB -1.267 61.945 63.200 0.020 0.000 0.766 22 S HN 0.140 nan 8.310 nan 0.000 0.536 23 L N 0.790 122.030 121.223 0.029 0.000 2.298 23 L HA 0.157 4.486 4.340 -0.020 0.000 0.209 23 L C 1.130 178.018 176.870 0.031 0.000 1.084 23 L CA 0.089 54.946 54.840 0.028 0.000 0.816 23 L CB -0.351 41.728 42.059 0.034 0.000 0.967 23 L HN 0.364 nan 8.230 nan 0.000 0.460 24 K N 0.778 121.203 120.400 0.041 0.000 2.485 24 K HA 0.197 4.505 4.320 -0.020 0.000 0.277 24 K C 0.911 177.531 176.600 0.033 0.000 0.990 24 K CA 0.632 56.948 56.287 0.048 0.000 0.994 24 K CB 0.440 32.974 32.500 0.057 0.000 0.906 24 K HN 0.197 nan 8.250 nan 0.000 0.488 25 G N 2.023 110.841 108.800 0.030 0.000 2.399 25 G HA2 -0.315 3.633 3.960 -0.020 0.000 0.216 25 G HA3 -0.315 3.633 3.960 -0.020 0.000 0.216 25 G C -0.239 174.676 174.900 0.025 0.000 1.096 25 G CA 0.328 45.444 45.100 0.026 0.000 0.650 25 G HN 0.863 nan 8.290 nan 0.000 0.512 26 K N 1.156 121.567 120.400 0.019 0.000 2.095 26 K HA 0.681 4.989 4.320 -0.020 0.000 0.252 26 K C -3.094 173.504 176.600 -0.003 0.000 0.977 26 K CA -2.066 54.230 56.287 0.014 0.000 0.900 26 K CB 1.922 34.425 32.500 0.006 0.000 1.060 26 K HN 0.069 nan 8.250 nan 0.000 0.449 27 P HA 0.007 nan 4.420 nan 0.000 0.267 27 P C -1.140 176.100 177.300 -0.101 0.000 1.209 27 P CA -0.257 62.821 63.100 -0.037 0.000 0.763 27 P CB 0.713 32.403 31.700 -0.017 0.000 0.816 28 V N 5.443 125.294 119.914 -0.104 0.000 2.444 28 V HA 0.287 4.395 4.120 -0.020 0.000 0.294 28 V C -0.120 175.899 176.094 -0.124 0.000 1.022 28 V CA -0.572 61.663 62.300 -0.108 0.000 0.850 28 V CB 2.281 34.087 31.823 -0.027 0.000 0.992 28 V HN 0.166 nan 8.190 nan 0.000 0.426 29 V N 5.742 125.538 119.914 -0.196 0.000 2.349 29 V HA 0.358 4.466 4.120 -0.020 0.000 0.284 29 V C -0.087 176.017 176.094 0.017 0.000 1.014 29 V CA -0.655 61.572 62.300 -0.121 0.000 0.826 29 V CB 1.693 33.370 31.823 -0.243 0.000 1.009 29 V HN 0.598 nan 8.190 nan 0.000 0.431 30 V N 4.476 124.429 119.914 0.064 0.000 2.432 30 V HA 0.309 4.417 4.120 -0.020 0.000 0.271 30 V C 0.297 176.440 176.094 0.082 0.000 1.046 30 V CA -0.046 62.324 62.300 0.117 0.000 0.945 30 V CB 0.695 32.609 31.823 0.151 0.000 0.992 30 V HN 0.999 nan 8.190 nan 0.000 0.471 31 C N 4.269 123.588 119.300 0.032 0.000 2.771 31 C HA 0.739 5.187 4.460 -0.020 0.000 0.333 31 C C 0.086 174.957 174.990 -0.199 0.000 1.267 31 C CA -0.869 58.045 59.018 -0.174 0.000 1.721 31 C CB 1.847 29.277 27.740 -0.517 0.000 2.222 31 C HN 0.545 nan 8.230 nan 0.000 0.485 32 V N 1.799 121.557 119.914 -0.260 0.000 2.304 32 V HA 0.316 4.424 4.120 -0.020 0.000 0.278 32 V C -0.883 175.075 176.094 -0.227 0.000 1.018 32 V CA -0.021 62.199 62.300 -0.132 0.000 0.814 32 V CB 0.000 31.791 31.823 -0.055 0.000 1.021 32 V HN 0.662 nan 8.190 nan 0.000 0.440 33 F N 3.283 123.227 119.950 -0.011 0.000 2.421 33 F HA 0.232 4.746 4.527 -0.022 0.000 0.358 33 F C 1.731 177.493 175.800 -0.064 0.000 1.115 33 F CA 0.016 57.986 58.000 -0.049 0.000 1.160 33 F CB 1.613 40.593 39.000 -0.034 0.000 1.123 33 F HN 0.594 nan 8.300 nan 0.000 0.508 34 S N 1.548 117.261 115.700 0.022 0.000 2.425 34 S HA 0.191 4.649 4.470 -0.020 0.000 0.225 34 S C 1.622 176.211 174.600 -0.017 0.000 1.024 34 S CA 0.371 58.556 58.200 -0.024 0.000 0.951 34 S CB -0.266 62.872 63.200 -0.104 0.000 0.796 34 S HN 1.203 nan 8.310 nan 0.000 0.498 35 G N 1.608 110.378 108.800 -0.049 0.000 2.171 35 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.238 35 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.238 35 G C 0.594 175.461 174.900 -0.054 0.000 1.039 35 G CA 0.229 45.309 45.100 -0.034 0.000 0.759 35 G HN 0.537 nan 8.290 nan 0.000 0.501 36 R N -1.043 119.356 120.500 -0.168 0.000 2.290 36 R HA 0.497 4.825 4.340 -0.020 0.000 0.197 36 R C 0.622 176.965 176.300 0.072 0.000 0.913 36 R CA 1.185 57.240 56.100 -0.074 0.000 1.040 36 R CB 0.280 30.521 30.300 -0.099 0.000 0.992 36 R HN 0.967 nan 8.270 nan 0.000 0.500 37 F N -3.267 116.706 119.950 0.038 0.000 2.952 37 F HA 0.237 4.753 4.527 -0.018 0.000 0.329 37 F C -1.413 174.411 175.800 0.040 0.000 1.137 37 F CA -1.618 56.400 58.000 0.030 0.000 0.889 37 F CB 0.544 39.555 39.000 0.019 0.000 1.335 37 F HN -0.376 nan 8.300 nan 0.000 0.449 38 E N 2.157 122.591 120.200 0.390 0.000 2.694 38 E HA -0.002 4.336 4.350 -0.020 0.000 0.250 38 E C -0.148 176.625 176.600 0.288 0.000 0.963 38 E CA 1.757 58.307 56.400 0.250 0.000 0.949 38 E CB -0.090 29.718 29.700 0.181 0.000 0.911 38 E HN 0.683 nan 8.360 nan 0.000 0.500 39 D N 0.800 121.304 120.400 0.173 0.000 2.811 39 D HA -0.180 4.448 4.640 -0.020 0.000 0.231 39 D C -0.056 176.267 176.300 0.038 0.000 1.157 39 D CA 1.260 55.388 54.000 0.212 0.000 0.716 39 D CB -1.564 39.327 40.800 0.152 0.000 1.077 39 D HN 0.453 nan 8.370 nan 0.000 0.428 40 S N -0.825 114.682 115.700 -0.322 0.000 2.580 40 S HA 0.617 5.075 4.470 -0.020 0.000 0.274 40 S C 0.836 175.226 174.600 -0.350 0.000 1.329 40 S CA 0.544 58.214 58.200 -0.884 0.000 1.036 40 S CB 2.521 64.641 63.200 -1.801 0.000 0.919 40 S HN 0.993 nan 8.310 nan 0.000 0.515 41 G N 0.644 109.284 108.800 -0.265 0.000 2.315 41 G HA2 0.532 4.480 3.960 -0.020 0.000 0.296 41 G HA3 0.532 4.480 3.960 -0.020 0.000 0.296 41 G C -0.874 173.935 174.900 -0.152 0.000 1.289 41 G CA -0.296 44.687 45.100 -0.196 0.000 0.996 41 G HN 1.766 nan 8.290 nan 0.000 0.487 42 A N -1.451 121.275 122.820 -0.157 0.000 2.527 42 A HA 0.881 5.189 4.320 -0.020 0.000 0.293 42 A C -0.395 177.124 177.584 -0.107 0.000 1.117 42 A CA -0.224 51.753 52.037 -0.099 0.000 0.723 42 A CB 1.791 20.763 19.000 -0.047 0.000 1.313 42 A HN 1.856 nan 8.150 nan 0.000 0.411 43 V N 1.300 121.186 119.914 -0.046 0.000 2.530 43 V HA 0.422 4.530 4.120 -0.020 0.000 0.282 43 V C 1.230 177.336 176.094 0.021 0.000 1.048 43 V CA 0.785 63.079 62.300 -0.010 0.000 0.997 43 V CB 0.929 32.766 31.823 0.024 0.000 0.987 43 V HN 1.201 nan 8.190 nan 0.000 0.477 44 A N 3.987 126.841 122.820 0.057 0.000 2.035 44 A HA 0.415 4.723 4.320 -0.020 0.000 0.208 44 A C 0.848 178.533 177.584 0.168 0.000 1.206 44 A CA 0.524 52.640 52.037 0.132 0.000 0.773 44 A CB 0.437 19.545 19.000 0.180 0.000 0.878 44 A HN 0.725 nan 8.150 nan 0.000 0.469 45 T N -0.947 113.688 114.554 0.136 0.000 3.289 45 T HA 0.552 4.890 4.350 -0.020 0.000 0.370 45 T C -1.132 173.598 174.700 0.049 0.000 1.546 45 T CA 0.081 62.231 62.100 0.084 0.000 1.144 45 T CB 1.393 70.314 68.868 0.088 0.000 1.379 45 T HN 0.816 nan 8.240 nan 0.000 0.478 46 A N 3.031 125.847 122.820 -0.008 0.000 2.380 46 A HA 0.879 5.187 4.320 -0.020 0.000 0.315 46 A C 0.005 177.517 177.584 -0.120 0.000 1.101 46 A CA -0.925 51.080 52.037 -0.054 0.000 0.771 46 A CB 0.957 19.910 19.000 -0.078 0.000 1.287 46 A HN 0.842 nan 8.150 nan 0.000 0.436 47 N N -0.248 118.343 118.700 -0.183 0.000 2.364 47 N HA 0.173 4.901 4.740 -0.020 0.000 0.264 47 N C 0.263 175.460 175.510 -0.521 0.000 1.263 47 N CA -0.069 52.680 53.050 -0.501 0.000 0.959 47 N CB -0.185 38.018 38.487 -0.473 0.000 1.204 47 N HN 0.532 nan 8.380 nan 0.000 0.550 48 Y N -0.565 119.333 120.300 -0.670 0.000 2.293 48 Y HA -0.080 4.457 4.550 -0.021 0.000 0.291 48 Y C 2.045 177.798 175.900 -0.244 0.000 1.137 48 Y CA 1.320 59.205 58.100 -0.360 0.000 1.202 48 Y CB -0.124 38.149 38.460 -0.312 0.000 0.990 48 Y HN 0.503 nan 8.280 nan 0.000 0.537 49 E N -0.135 120.011 120.200 -0.091 0.000 2.118 49 E HA -0.222 4.117 4.350 -0.020 0.000 0.195 49 E C 2.361 178.973 176.600 0.020 0.000 0.992 49 E CA 1.250 57.637 56.400 -0.022 0.000 0.804 49 E CB -0.673 29.035 29.700 0.014 0.000 0.741 49 E HN 0.482 nan 8.360 nan 0.000 0.458 50 A N 1.413 124.216 122.820 -0.028 0.000 1.898 50 A HA -0.080 4.229 4.320 -0.020 0.000 0.214 50 A C 2.199 179.771 177.584 -0.020 0.000 1.183 50 A CA 0.938 52.999 52.037 0.039 0.000 0.622 50 A CB -0.353 18.623 19.000 -0.040 0.000 0.824 50 A HN 0.087 nan 8.150 nan 0.000 0.444 51 R N 0.580 120.979 120.500 -0.170 0.000 2.127 51 R HA -0.158 4.170 4.340 -0.020 0.000 0.238 51 R C 1.936 178.113 176.300 -0.204 0.000 1.134 51 R CA 1.590 57.565 56.100 -0.209 0.000 0.975 51 R CB -0.380 29.686 30.300 -0.389 0.000 0.865 51 R HN 0.738 nan 8.270 nan 0.000 0.447 52 K N -0.292 119.929 120.400 -0.298 0.000 2.515 52 K HA -0.088 4.220 4.320 -0.020 0.000 0.196 52 K C 0.364 176.594 176.600 -0.616 0.000 1.038 52 K CA 1.103 57.121 56.287 -0.448 0.000 0.967 52 K CB 0.120 32.290 32.500 -0.550 0.000 0.780 52 K HN 0.140 nan 8.250 nan 0.000 0.483 53 F N 0.177 120.107 119.950 -0.033 0.000 2.688 53 F HA 0.343 4.858 4.527 -0.020 0.000 0.310 53 F C 1.296 177.086 175.800 -0.017 0.000 1.098 53 F CA -0.184 57.805 58.000 -0.018 0.000 1.228 53 F CB 1.304 40.296 39.000 -0.013 0.000 1.042 53 F HN 0.265 nan 8.300 nan 0.000 0.557 54 G N 0.168 109.009 108.800 0.068 0.000 2.176 54 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.232 54 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.232 54 G C -0.086 174.839 174.900 0.042 0.000 0.986 54 G CA -0.018 45.109 45.100 0.045 0.000 0.643 54 G HN 0.094 nan 8.290 nan 0.000 0.522 55 V N 2.002 121.948 119.914 0.054 0.000 2.353 55 V HA 0.606 4.714 4.120 -0.020 0.000 0.264 55 V C 0.330 176.419 176.094 -0.008 0.000 1.049 55 V CA 0.583 62.909 62.300 0.044 0.000 0.896 55 V CB 0.792 32.658 31.823 0.072 0.000 1.025 55 V HN 0.695 nan 8.190 nan 0.000 0.475 56 K N 3.994 124.388 120.400 -0.009 0.000 2.499 56 K HA 0.878 5.186 4.320 -0.020 0.000 0.277 56 K C -0.410 176.185 176.600 -0.009 0.000 1.025 56 K CA -0.609 55.658 56.287 -0.033 0.000 0.900 56 K CB 0.678 33.142 32.500 -0.060 0.000 1.494 56 K HN 0.495 nan 8.250 nan 0.000 0.442 57 A N 0.148 122.961 122.820 -0.011 0.000 2.587 57 A HA 0.381 4.689 4.320 -0.020 0.000 0.233 57 A C 1.359 178.948 177.584 0.008 0.000 1.049 57 A CA 1.436 53.478 52.037 0.009 0.000 0.754 57 A CB -1.460 17.548 19.000 0.014 0.000 0.977 57 A HN 1.662 nan 8.150 nan 0.000 0.509 58 G N 1.194 110.002 108.800 0.013 0.000 2.399 58 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.216 58 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.216 58 G C 0.551 175.455 174.900 0.007 0.000 1.096 58 G CA 0.278 45.383 45.100 0.009 0.000 0.650 58 G HN 2.043 nan 8.290 nan 0.000 0.512 59 I N 0.824 121.401 120.570 0.010 0.000 2.882 59 I HA 0.601 4.759 4.170 -0.020 0.000 0.286 59 I C -2.223 173.901 176.117 0.012 0.000 1.139 59 I CA -1.930 59.380 61.300 0.015 0.000 1.379 59 I CB 0.622 38.636 38.000 0.023 0.000 1.410 59 I HN 0.000 nan 8.210 nan 0.000 0.594 60 P HA 0.203 nan 4.420 nan 0.000 0.268 60 P C 0.654 177.958 177.300 0.007 0.000 1.205 60 P CA -0.004 63.107 63.100 0.018 0.000 0.771 60 P CB 0.753 32.483 31.700 0.050 0.000 0.858 61 I N 2.682 123.231 120.570 -0.036 0.000 2.151 61 I HA -0.261 3.897 4.170 -0.020 0.000 0.243 61 I C 2.149 178.235 176.117 -0.051 0.000 1.080 61 I CA 1.732 62.986 61.300 -0.076 0.000 1.339 61 I CB -0.511 37.377 38.000 -0.187 0.000 1.039 61 I HN 0.251 nan 8.210 nan 0.000 0.409 62 V N -1.606 118.316 119.914 0.013 0.000 2.594 62 V HA -0.226 3.882 4.120 -0.020 0.000 0.253 62 V C 2.260 178.364 176.094 0.017 0.000 1.069 62 V CA 1.841 64.156 62.300 0.025 0.000 1.082 62 V CB -0.696 31.183 31.823 0.094 0.000 0.680 62 V HN 0.308 nan 8.190 nan 0.000 0.469 63 E N 1.275 121.493 120.200 0.030 0.000 2.046 63 E HA 0.045 4.383 4.350 -0.020 0.000 0.190 63 E C 2.328 178.958 176.600 0.050 0.000 0.982 63 E CA 1.777 58.198 56.400 0.035 0.000 0.800 63 E CB -0.840 28.881 29.700 0.036 0.000 0.756 63 E HN 0.651 nan 8.360 nan 0.000 0.449 64 A N 1.075 123.938 122.820 0.071 0.000 1.917 64 A HA -0.272 4.036 4.320 -0.020 0.000 0.219 64 A C 1.979 179.664 177.584 0.169 0.000 1.182 64 A CA 1.970 54.092 52.037 0.143 0.000 0.633 64 A CB -0.512 18.632 19.000 0.239 0.000 0.819 64 A HN 0.153 nan 8.150 nan 0.000 0.448 65 K N -0.443 119.994 120.400 0.061 0.000 2.280 65 K HA -0.111 4.197 4.320 -0.020 0.000 0.202 65 K C 1.863 178.489 176.600 0.043 0.000 1.047 65 K CA 1.340 57.638 56.287 0.019 0.000 0.942 65 K CB -0.110 32.293 32.500 -0.162 0.000 0.739 65 K HN 0.496 nan 8.250 nan 0.000 0.457 66 K N 0.387 120.807 120.400 0.034 0.000 2.116 66 K HA 0.016 4.324 4.320 -0.020 0.000 0.203 66 K C 2.017 178.632 176.600 0.026 0.000 1.052 66 K CA 0.814 57.115 56.287 0.023 0.000 0.952 66 K CB 0.107 32.618 32.500 0.018 0.000 0.729 66 K HN 0.082 nan 8.250 nan 0.000 0.446 67 I N 0.546 121.142 120.570 0.043 0.000 2.296 67 I HA -0.119 4.039 4.170 -0.020 0.000 0.242 67 I C 0.874 176.988 176.117 -0.004 0.000 1.087 67 I CA 0.872 62.188 61.300 0.028 0.000 1.393 67 I CB 0.240 38.277 38.000 0.061 0.000 1.093 67 I HN -0.012 nan 8.210 nan 0.000 0.421 68 L N 2.692 123.947 121.223 0.054 0.000 2.502 68 L HA 0.256 4.584 4.340 -0.020 0.000 0.247 68 L C -1.622 175.338 176.870 0.149 0.000 1.180 68 L CA -1.122 53.739 54.840 0.034 0.000 0.956 68 L CB 0.847 42.921 42.059 0.026 0.000 1.282 68 L HN -0.040 nan 8.230 nan 0.000 0.470 69 P HA -0.102 nan 4.420 nan 0.000 0.223 69 P C 0.393 177.785 177.300 0.154 0.000 1.151 69 P CA 1.088 64.262 63.100 0.124 0.000 0.787 69 P CB 0.376 32.105 31.700 0.049 0.000 0.788 70 N N -0.392 118.363 118.700 0.091 0.000 2.214 70 N HA 0.188 4.916 4.740 -0.020 0.000 0.214 70 N C 0.668 176.204 175.510 0.044 0.000 1.132 70 N CA -0.085 53.006 53.050 0.068 0.000 0.856 70 N CB 0.449 38.947 38.487 0.018 0.000 1.020 70 N HN 0.122 nan 8.380 nan 0.000 0.509 71 A N 0.416 123.254 122.820 0.029 0.000 2.313 71 A HA 0.403 4.711 4.320 -0.020 0.000 0.261 71 A C 0.362 177.822 177.584 -0.208 0.000 1.090 71 A CA -0.266 51.679 52.037 -0.153 0.000 0.807 71 A CB 0.647 19.450 19.000 -0.329 0.000 1.055 71 A HN 0.001 nan 8.150 nan 0.000 0.492 72 V N 1.732 121.510 119.914 -0.225 0.000 2.385 72 V HA 0.191 4.299 4.120 -0.020 0.000 0.269 72 V C -0.998 174.953 176.094 -0.238 0.000 1.043 72 V CA 0.155 62.386 62.300 -0.114 0.000 0.906 72 V CB -0.270 31.531 31.823 -0.036 0.000 0.995 72 V HN 0.644 nan 8.190 nan 0.000 0.467 73 Y N 5.778 126.142 120.300 0.108 0.000 2.341 73 Y HA 0.628 5.166 4.550 -0.020 0.000 0.340 73 Y C 0.134 176.157 175.900 0.204 0.000 0.997 73 Y CA -0.451 57.746 58.100 0.162 0.000 1.149 73 Y CB 1.177 39.771 38.460 0.224 0.000 1.171 73 Y HN 0.426 nan 8.280 nan 0.000 0.494 74 L N 6.456 127.862 121.223 0.305 0.000 2.362 74 L HA 0.570 4.898 4.340 -0.020 0.000 0.271 74 L C -2.459 174.621 176.870 0.351 0.000 1.002 74 L CA -2.359 52.647 54.840 0.276 0.000 0.818 74 L CB 2.488 44.654 42.059 0.177 0.000 1.298 74 L HN 0.386 nan 8.230 nan 0.000 0.420 75 P HA 0.102 nan 4.420 nan 0.000 0.278 75 P C -0.548 176.873 177.300 0.201 0.000 1.238 75 P CA -0.659 62.656 63.100 0.358 0.000 0.794 75 P CB 1.143 32.999 31.700 0.260 0.000 0.955 76 M N 3.705 123.399 119.600 0.156 0.000 2.248 76 M HA -0.018 4.450 4.480 -0.020 0.000 0.343 76 M C 0.403 176.678 176.300 -0.041 0.000 1.243 76 M CA 1.283 56.639 55.300 0.093 0.000 1.025 76 M CB -0.265 32.357 32.600 0.037 0.000 1.759 76 M HN 0.228 nan 8.290 nan 0.000 0.452 77 R N 3.560 123.894 120.500 -0.277 0.000 2.681 77 R HA 0.106 4.434 4.340 -0.020 0.000 0.277 77 R C 0.559 176.241 176.300 -1.029 0.000 1.563 77 R CA -0.520 55.237 56.100 -0.572 0.000 1.673 77 R CB 0.428 30.420 30.300 -0.514 0.000 1.258 77 R HN 0.648 nan 8.270 nan 0.000 0.650 78 K N 1.638 121.728 120.400 -0.517 0.000 2.044 78 K HA -0.212 4.096 4.320 -0.020 0.000 0.210 78 K C 1.068 177.547 176.600 -0.201 0.000 1.049 78 K CA 2.034 58.134 56.287 -0.312 0.000 0.927 78 K CB 0.334 32.770 32.500 -0.105 0.000 0.713 78 K HN 0.265 nan 8.250 nan 0.000 0.443 79 E N -0.254 119.855 120.200 -0.151 0.000 2.085 79 E HA -0.126 4.212 4.350 -0.020 0.000 0.194 79 E C 2.072 178.630 176.600 -0.070 0.000 0.994 79 E CA 1.262 57.635 56.400 -0.046 0.000 0.801 79 E CB -0.600 29.100 29.700 -0.000 0.000 0.743 79 E HN 0.088 nan 8.360 nan 0.000 0.453 80 V N 0.606 120.394 119.914 -0.211 0.000 2.295 80 V HA -0.267 3.841 4.120 -0.020 0.000 0.246 80 V C 1.861 177.941 176.094 -0.025 0.000 1.049 80 V CA 1.792 63.995 62.300 -0.163 0.000 1.024 80 V CB -0.644 31.016 31.823 -0.272 0.000 0.648 80 V HN 0.249 nan 8.190 nan 0.000 0.447 81 Y N 0.082 120.390 120.300 0.012 0.000 2.352 81 Y HA -0.159 4.379 4.550 -0.019 0.000 0.292 81 Y C 2.502 178.565 175.900 0.271 0.000 1.136 81 Y CA 1.084 59.220 58.100 0.061 0.000 1.227 81 Y CB -1.005 37.488 38.460 0.055 0.000 0.991 81 Y HN 0.299 nan 8.280 nan 0.000 0.545 82 Q N 0.672 120.653 119.800 0.301 0.000 2.123 82 Q HA -0.144 4.184 4.340 -0.020 0.000 0.199 82 Q C 1.895 178.023 176.000 0.214 0.000 0.966 82 Q CA 1.662 57.624 55.803 0.266 0.000 0.845 82 Q CB -0.209 28.627 28.738 0.163 0.000 0.907 82 Q HN 0.552 nan 8.270 nan 0.000 0.439 83 Q N -0.907 118.987 119.800 0.157 0.000 2.123 83 Q HA -0.067 4.261 4.340 -0.020 0.000 0.199 83 Q C 2.076 178.166 176.000 0.151 0.000 0.966 83 Q CA 1.494 57.370 55.803 0.122 0.000 0.845 83 Q CB 0.119 28.904 28.738 0.078 0.000 0.907 83 Q HN 0.258 nan 8.270 nan 0.000 0.439 84 V N 0.490 120.526 119.914 0.203 0.000 2.358 84 V HA -0.245 3.863 4.120 -0.020 0.000 0.246 84 V C 2.361 178.623 176.094 0.280 0.000 1.047 84 V CA 1.891 64.323 62.300 0.219 0.000 1.035 84 V CB -0.562 31.407 31.823 0.243 0.000 0.658 84 V HN 0.350 nan 8.190 nan 0.000 0.452 85 S N -0.226 115.732 115.700 0.430 0.000 2.368 85 S HA -0.211 4.247 4.470 -0.020 0.000 0.225 85 S C 2.247 176.972 174.600 0.209 0.000 1.030 85 S CA 2.071 60.487 58.200 0.360 0.000 0.999 85 S CB -0.314 63.126 63.200 0.399 0.000 0.844 85 S HN 0.611 nan 8.310 nan 0.000 0.459 86 S N 1.503 117.305 115.700 0.169 0.000 2.370 86 S HA -0.065 4.393 4.470 -0.020 0.000 0.226 86 S C 1.988 176.638 174.600 0.084 0.000 1.033 86 S CA 1.177 59.444 58.200 0.110 0.000 1.011 86 S CB -0.338 62.914 63.200 0.087 0.000 0.852 86 S HN 0.560 nan 8.310 nan 0.000 0.457 87 R N 0.557 121.103 120.500 0.076 0.000 2.075 87 R HA 0.062 4.390 4.340 -0.020 0.000 0.232 87 R C 2.210 178.527 176.300 0.028 0.000 1.126 87 R CA 1.177 57.305 56.100 0.046 0.000 0.963 87 R CB -0.513 29.810 30.300 0.038 0.000 0.858 87 R HN 0.414 nan 8.270 nan 0.000 0.435 88 I N 0.582 121.158 120.570 0.010 0.000 2.252 88 I HA -0.250 3.908 4.170 -0.020 0.000 0.245 88 I C 2.370 178.518 176.117 0.052 0.000 1.102 88 I CA 0.970 62.238 61.300 -0.053 0.000 1.385 88 I CB -0.234 37.573 38.000 -0.321 0.000 1.064 88 I HN 0.112 nan 8.210 nan 0.000 0.414 89 M N 0.504 120.174 119.600 0.118 0.000 2.108 89 M HA -0.205 4.264 4.480 -0.020 0.000 0.261 89 M C 1.979 178.327 176.300 0.080 0.000 1.066 89 M CA 1.691 57.061 55.300 0.117 0.000 1.107 89 M CB -1.618 31.041 32.600 0.099 0.000 1.356 89 M HN 0.275 nan 8.290 nan 0.000 0.406 90 N N 0.665 119.401 118.700 0.061 0.000 2.205 90 N HA -0.086 4.642 4.740 -0.020 0.000 0.186 90 N C 1.888 177.424 175.510 0.043 0.000 1.015 90 N CA 1.063 54.138 53.050 0.043 0.000 0.862 90 N CB -0.441 38.064 38.487 0.030 0.000 0.986 90 N HN 0.401 nan 8.380 nan 0.000 0.429 91 L N 0.499 121.755 121.223 0.055 0.000 2.083 91 L HA -0.102 4.226 4.340 -0.020 0.000 0.209 91 L C 2.122 179.094 176.870 0.169 0.000 1.083 91 L CA 0.772 55.661 54.840 0.081 0.000 0.752 91 L CB -0.407 41.700 42.059 0.079 0.000 0.899 91 L HN 0.126 nan 8.230 nan 0.000 0.433 92 L N -0.817 120.506 121.223 0.167 0.000 2.093 92 L HA -0.160 4.168 4.340 -0.020 0.000 0.208 92 L C 2.718 179.706 176.870 0.197 0.000 1.085 92 L CA 0.999 55.976 54.840 0.229 0.000 0.755 92 L CB -0.563 41.572 42.059 0.126 0.000 0.904 92 L HN 0.182 nan 8.230 nan 0.000 0.435 93 R N 0.544 121.104 120.500 0.100 0.000 2.139 93 R HA -0.198 4.130 4.340 -0.020 0.000 0.243 93 R C 1.825 178.133 176.300 0.012 0.000 1.145 93 R CA 1.391 57.526 56.100 0.057 0.000 0.976 93 R CB -0.322 29.997 30.300 0.032 0.000 0.866 93 R HN 0.453 nan 8.270 nan 0.000 0.449 94 E N -0.788 119.376 120.200 -0.061 0.000 2.515 94 E HA -0.143 4.195 4.350 -0.020 0.000 0.201 94 E C 0.329 176.684 176.600 -0.410 0.000 1.071 94 E CA 0.679 56.932 56.400 -0.246 0.000 0.880 94 E CB 0.197 29.680 29.700 -0.362 0.000 0.828 94 E HN 0.464 nan 8.360 nan 0.000 0.540 95 Y N -1.196 119.111 120.300 0.012 0.000 2.453 95 Y HA 0.305 4.842 4.550 -0.022 0.000 0.247 95 Y C 0.328 176.242 175.900 0.023 0.000 1.124 95 Y CA -0.283 57.825 58.100 0.014 0.000 1.243 95 Y CB 1.452 39.919 38.460 0.011 0.000 1.213 95 Y HN -0.201 nan 8.280 nan 0.000 0.523 96 S N -0.808 114.969 115.700 0.128 0.000 2.579 96 S HA 0.422 4.880 4.470 -0.020 0.000 0.290 96 S C 0.318 174.958 174.600 0.067 0.000 1.123 96 S CA 0.198 58.456 58.200 0.096 0.000 0.894 96 S CB 0.552 63.821 63.200 0.116 0.000 1.095 96 S HN 0.255 nan 8.310 nan 0.000 0.450 97 E N 2.925 123.155 120.200 0.050 0.000 2.216 97 E HA 0.125 4.463 4.350 -0.020 0.000 0.192 97 E C 0.430 177.059 176.600 0.048 0.000 0.988 97 E CA 0.908 57.332 56.400 0.039 0.000 0.834 97 E CB -0.205 29.512 29.700 0.029 0.000 0.772 97 E HN 0.611 nan 8.360 nan 0.000 0.479 98 K N 0.145 120.580 120.400 0.058 0.000 2.244 98 K HA 0.544 4.852 4.320 -0.020 0.000 0.263 98 K C -0.880 175.771 176.600 0.085 0.000 1.103 98 K CA -0.191 56.134 56.287 0.063 0.000 0.966 98 K CB 0.658 33.194 32.500 0.060 0.000 1.429 98 K HN 0.405 nan 8.250 nan 0.000 0.434 99 I N 0.881 121.501 120.570 0.084 0.000 2.608 99 I HA 0.230 4.388 4.170 -0.020 0.000 0.295 99 I C -1.191 174.991 176.117 0.109 0.000 1.049 99 I CA -0.600 60.762 61.300 0.103 0.000 1.063 99 I CB 1.882 39.934 38.000 0.087 0.000 1.248 99 I HN 0.506 nan 8.210 nan 0.000 0.424 100 E N 8.052 128.344 120.200 0.154 0.000 2.331 100 E HA 0.363 4.701 4.350 -0.020 0.000 0.243 100 E C -1.260 175.448 176.600 0.180 0.000 0.925 100 E CA -0.598 55.904 56.400 0.169 0.000 0.760 100 E CB 1.054 30.876 29.700 0.203 0.000 1.254 100 E HN 0.569 nan 8.360 nan 0.000 0.419 101 I N 4.058 124.689 120.570 0.102 0.000 2.421 101 I HA 0.064 4.223 4.170 -0.020 0.000 0.291 101 I C 1.117 177.283 176.117 0.081 0.000 1.089 101 I CA 0.115 61.447 61.300 0.053 0.000 1.354 101 I CB 1.177 39.196 38.000 0.031 0.000 1.413 101 I HN 0.630 nan 8.210 nan 0.000 0.513 102 A N 4.954 127.829 122.820 0.090 0.000 2.044 102 A HA 0.151 4.459 4.320 -0.020 0.000 0.213 102 A C 0.972 178.589 177.584 0.054 0.000 1.169 102 A CA 0.987 53.101 52.037 0.129 0.000 0.724 102 A CB 0.063 19.224 19.000 0.268 0.000 0.840 102 A HN 0.737 nan 8.150 nan 0.000 0.463 103 S N -2.536 113.154 115.700 -0.017 0.000 2.724 103 S HA 0.379 4.837 4.470 -0.020 0.000 0.278 103 S C 0.544 175.100 174.600 -0.073 0.000 1.190 103 S CA 0.127 58.315 58.200 -0.022 0.000 0.860 103 S CB -0.045 63.139 63.200 -0.026 0.000 1.206 103 S HN 0.393 nan 8.310 nan 0.000 0.507 104 I N 1.094 121.653 120.570 -0.017 0.000 2.756 104 I HA -0.052 4.106 4.170 -0.020 0.000 0.262 104 I C 0.312 176.280 176.117 -0.247 0.000 1.225 104 I CA 1.928 63.239 61.300 0.018 0.000 1.472 104 I CB -0.238 37.910 38.000 0.247 0.000 1.094 104 I HN 0.773 nan 8.210 nan 0.000 0.454 105 D N -0.848 119.250 120.400 -0.504 0.000 2.712 105 D HA 0.197 4.826 4.640 -0.020 0.000 0.300 105 D C -0.430 175.111 176.300 -1.265 0.000 1.521 105 D CA -0.301 52.969 54.000 -1.217 0.000 0.790 105 D CB -0.191 40.078 40.800 -0.886 0.000 1.155 105 D HN 0.302 nan 8.370 nan 0.000 0.456 106 E N 0.009 119.725 120.200 -0.807 0.000 2.290 106 E HA 0.722 5.060 4.350 -0.020 0.000 0.274 106 E C -1.485 174.821 176.600 -0.490 0.000 0.889 106 E CA -1.107 54.877 56.400 -0.694 0.000 0.760 106 E CB 2.399 31.930 29.700 -0.282 0.000 1.206 106 E HN 0.213 nan 8.360 nan 0.000 0.419 107 A N 2.639 125.096 122.820 -0.606 0.000 2.486 107 A HA 0.657 4.965 4.320 -0.020 0.000 0.300 107 A C -1.889 175.529 177.584 -0.276 0.000 1.048 107 A CA -0.586 51.284 52.037 -0.278 0.000 0.696 107 A CB 0.807 19.709 19.000 -0.163 0.000 1.278 107 A HN 0.538 nan 8.150 nan 0.000 0.405 108 Y N 0.888 121.254 120.300 0.110 0.000 2.360 108 Y HA 0.629 5.166 4.550 -0.021 0.000 0.337 108 Y C -0.290 175.675 175.900 0.109 0.000 1.039 108 Y CA -0.531 57.682 58.100 0.188 0.000 1.109 108 Y CB 1.765 40.352 38.460 0.211 0.000 1.201 108 Y HN 0.505 nan 8.280 nan 0.000 0.458 109 L N 3.452 124.822 121.223 0.244 0.000 2.341 109 L HA 0.313 4.641 4.340 -0.020 0.000 0.278 109 L C -0.558 176.415 176.870 0.172 0.000 1.005 109 L CA -0.594 54.348 54.840 0.170 0.000 0.818 109 L CB 1.524 43.654 42.059 0.119 0.000 1.259 109 L HN 0.554 nan 8.230 nan 0.000 0.418 110 D N 4.117 124.601 120.400 0.139 0.000 2.441 110 D HA 0.202 4.830 4.640 -0.020 0.000 0.221 110 D C 0.591 176.951 176.300 0.100 0.000 1.156 110 D CA -0.192 53.878 54.000 0.117 0.000 0.896 110 D CB 0.717 41.570 40.800 0.088 0.000 1.028 110 D HN 0.533 nan 8.370 nan 0.000 0.509 111 I N 0.518 121.151 120.570 0.105 0.000 3.874 111 I HA 0.145 4.303 4.170 -0.020 0.000 0.331 111 I C 1.121 177.279 176.117 0.067 0.000 1.489 111 I CA -0.526 60.828 61.300 0.090 0.000 1.187 111 I CB 0.218 38.277 38.000 0.097 0.000 1.150 111 I HN -0.048 nan 8.210 nan 0.000 0.412 112 S N 1.664 117.399 115.700 0.058 0.000 2.400 112 S HA -0.147 4.311 4.470 -0.020 0.000 0.232 112 S C 0.997 175.610 174.600 0.022 0.000 1.025 112 S CA 1.691 59.910 58.200 0.032 0.000 0.993 112 S CB -0.256 62.961 63.200 0.028 0.000 0.808 112 S HN 0.596 nan 8.310 nan 0.000 0.478 113 D N 0.110 120.529 120.400 0.031 0.000 2.358 113 D HA 0.149 4.778 4.640 -0.020 0.000 0.224 113 D C 1.100 177.420 176.300 0.033 0.000 1.123 113 D CA 0.219 54.234 54.000 0.026 0.000 0.833 113 D CB 0.317 41.132 40.800 0.025 0.000 0.946 113 D HN 0.195 nan 8.370 nan 0.000 0.505 114 K N -0.208 120.218 120.400 0.043 0.000 2.464 114 K HA 0.179 4.487 4.320 -0.020 0.000 0.206 114 K C 0.566 177.195 176.600 0.050 0.000 1.186 114 K CA 0.207 56.526 56.287 0.053 0.000 0.990 114 K CB 1.918 34.464 32.500 0.077 0.000 1.003 114 K HN 0.109 nan 8.250 nan 0.000 0.562 115 V N -2.060 117.877 119.914 0.039 0.000 3.114 115 V HA 0.477 4.585 4.120 -0.020 0.000 0.308 115 V C 0.572 176.670 176.094 0.006 0.000 1.168 115 V CA -1.053 61.267 62.300 0.033 0.000 1.015 115 V CB 2.444 34.297 31.823 0.050 0.000 1.050 115 V HN -0.067 nan 8.190 nan 0.000 0.433 116 R N 0.918 121.418 120.500 0.000 0.000 2.128 116 R HA 0.253 4.581 4.340 -0.020 0.000 0.211 116 R C 0.156 176.420 176.300 -0.059 0.000 1.067 116 R CA 1.181 57.268 56.100 -0.022 0.000 1.010 116 R CB 0.067 30.361 30.300 -0.010 0.000 0.922 116 R HN 0.993 nan 8.270 nan 0.000 0.457 117 D N -2.375 117.995 120.400 -0.050 0.000 2.798 117 D HA -0.009 4.619 4.640 -0.020 0.000 0.308 117 D C 0.089 176.367 176.300 -0.037 0.000 1.187 117 D CA -0.708 53.230 54.000 -0.104 0.000 1.033 117 D CB 0.123 40.896 40.800 -0.046 0.000 1.445 117 D HN -0.215 nan 8.370 nan 0.000 0.550 118 Y N -0.068 120.258 120.300 0.042 0.000 2.571 118 Y HA 0.115 4.653 4.550 -0.020 0.000 0.294 118 Y C 2.555 178.506 175.900 0.086 0.000 1.141 118 Y CA 0.599 58.736 58.100 0.062 0.000 1.308 118 Y CB -0.287 38.200 38.460 0.045 0.000 1.002 118 Y HN 0.358 nan 8.280 nan 0.000 0.551 119 R N 0.465 121.082 120.500 0.195 0.000 2.062 119 R HA -0.118 4.210 4.340 -0.020 0.000 0.226 119 R C 1.823 178.229 176.300 0.177 0.000 1.125 119 R CA 1.503 57.689 56.100 0.144 0.000 0.966 119 R CB -0.035 30.309 30.300 0.073 0.000 0.861 119 R HN 0.315 nan 8.270 nan 0.000 0.433 120 E N -0.012 120.265 120.200 0.128 0.000 2.072 120 E HA -0.139 4.200 4.350 -0.020 0.000 0.191 120 E C 1.897 178.574 176.600 0.129 0.000 0.985 120 E CA 1.062 57.528 56.400 0.108 0.000 0.801 120 E CB -0.061 29.681 29.700 0.069 0.000 0.750 120 E HN 0.444 nan 8.360 nan 0.000 0.452 121 A N 0.557 123.473 122.820 0.161 0.000 1.978 121 A HA -0.224 4.084 4.320 -0.020 0.000 0.220 121 A C 1.985 179.675 177.584 0.177 0.000 1.170 121 A CA 1.363 53.508 52.037 0.179 0.000 0.636 121 A CB -0.661 18.509 19.000 0.283 0.000 0.810 121 A HN 0.448 nan 8.150 nan 0.000 0.448 122 Y N 1.005 121.357 120.300 0.086 0.000 2.263 122 Y HA -0.122 4.417 4.550 -0.018 0.000 0.292 122 Y C 2.128 178.039 175.900 0.018 0.000 1.130 122 Y CA 1.774 59.901 58.100 0.044 0.000 1.179 122 Y CB -0.105 38.380 38.460 0.042 0.000 0.998 122 Y HN 0.309 nan 8.280 nan 0.000 0.532 123 N N 0.474 119.258 118.700 0.139 0.000 2.244 123 N HA -0.153 4.575 4.740 -0.020 0.000 0.183 123 N C 1.790 177.265 175.510 -0.058 0.000 1.016 123 N CA 1.250 54.321 53.050 0.035 0.000 0.866 123 N CB -0.425 38.121 38.487 0.100 0.000 0.980 123 N HN 0.391 nan 8.380 nan 0.000 0.430 124 L N 1.101 122.302 121.223 -0.037 0.000 2.027 124 L HA 0.062 4.390 4.340 -0.020 0.000 0.206 124 L C 2.091 178.841 176.870 -0.200 0.000 1.074 124 L CA 1.631 56.422 54.840 -0.081 0.000 0.745 124 L CB -1.109 40.937 42.059 -0.022 0.000 0.898 124 L HN 0.109 nan 8.230 nan 0.000 0.433 125 G N -0.511 108.175 108.800 -0.190 0.000 2.498 125 G HA2 -0.182 3.766 3.960 -0.020 0.000 0.219 125 G HA3 -0.182 3.766 3.960 -0.020 0.000 0.219 125 G C 1.514 176.244 174.900 -0.284 0.000 1.119 125 G CA 0.641 45.600 45.100 -0.235 0.000 0.766 125 G HN 0.350 nan 8.290 nan 0.000 0.552 126 L N 0.639 121.675 121.223 -0.310 0.000 2.095 126 L HA 0.112 4.440 4.340 -0.020 0.000 0.204 126 L C 2.511 179.268 176.870 -0.188 0.000 1.080 126 L CA 2.010 56.680 54.840 -0.284 0.000 0.759 126 L CB -0.623 41.260 42.059 -0.294 0.000 0.914 126 L HN 0.464 nan 8.230 nan 0.000 0.439 127 E N -0.113 119.983 120.200 -0.174 0.000 2.106 127 E HA -0.209 4.129 4.350 -0.020 0.000 0.192 127 E C 2.291 178.772 176.600 -0.198 0.000 0.984 127 E CA 1.132 57.454 56.400 -0.129 0.000 0.806 127 E CB -0.025 29.633 29.700 -0.070 0.000 0.750 127 E HN 0.535 nan 8.360 nan 0.000 0.458 128 I N 0.811 121.161 120.570 -0.366 0.000 2.202 128 I HA -0.257 3.901 4.170 -0.020 0.000 0.242 128 I C 2.358 178.348 176.117 -0.212 0.000 1.091 128 I CA 1.234 62.283 61.300 -0.419 0.000 1.368 128 I CB -0.164 37.528 38.000 -0.513 0.000 1.058 128 I HN 0.040 nan 8.210 nan 0.000 0.410 129 K N 0.699 120.986 120.400 -0.188 0.000 2.147 129 K HA -0.143 4.165 4.320 -0.020 0.000 0.205 129 K C 1.685 178.222 176.600 -0.106 0.000 1.049 129 K CA 1.516 57.720 56.287 -0.139 0.000 0.936 129 K CB -0.285 32.132 32.500 -0.137 0.000 0.722 129 K HN 0.455 nan 8.250 nan 0.000 0.446 130 N N 0.387 119.030 118.700 -0.095 0.000 2.376 130 N HA -0.109 4.619 4.740 -0.020 0.000 0.177 130 N C 1.686 177.175 175.510 -0.036 0.000 1.024 130 N CA 0.444 53.459 53.050 -0.058 0.000 0.893 130 N CB 0.113 38.573 38.487 -0.045 0.000 0.980 130 N HN 0.024 nan 8.380 nan 0.000 0.439 131 K N 1.888 122.272 120.400 -0.026 0.000 2.001 131 K HA 0.022 4.330 4.320 -0.020 0.000 0.208 131 K C 1.734 178.329 176.600 -0.008 0.000 1.048 131 K CA 0.982 57.282 56.287 0.021 0.000 0.932 131 K CB -0.172 32.395 32.500 0.112 0.000 0.715 131 K HN 0.054 nan 8.250 nan 0.000 0.437 132 I N 0.490 121.033 120.570 -0.046 0.000 2.226 132 I HA -0.244 3.914 4.170 -0.020 0.000 0.245 132 I C 2.132 178.197 176.117 -0.086 0.000 1.100 132 I CA 0.715 61.963 61.300 -0.087 0.000 1.374 132 I CB -0.262 37.647 38.000 -0.152 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 L N 0.924 122.102 121.223 -0.076 0.000 2.046 133 L HA -0.225 4.103 4.340 -0.020 0.000 0.208 133 L C 2.459 179.304 176.870 -0.041 0.000 1.077 133 L CA 1.874 56.676 54.840 -0.062 0.000 0.747 133 L CB -0.675 41.350 42.059 -0.056 0.000 0.896 133 L HN 0.254 nan 8.230 nan 0.000 0.432 134 E N -0.546 119.635 120.200 -0.030 0.000 2.031 134 E HA -0.251 4.087 4.350 -0.020 0.000 0.193 134 E C 2.021 178.612 176.600 -0.016 0.000 0.994 134 E CA 1.479 57.868 56.400 -0.017 0.000 0.800 134 E CB -0.004 29.691 29.700 -0.007 0.000 0.752 134 E HN 0.515 nan 8.360 nan 0.000 0.447 135 K N -0.611 119.778 120.400 -0.018 0.000 2.186 135 K HA -0.017 4.291 4.320 -0.020 0.000 0.202 135 K C 1.473 178.060 176.600 -0.022 0.000 1.052 135 K CA 0.746 57.024 56.287 -0.015 0.000 0.965 135 K CB 0.323 32.817 32.500 -0.010 0.000 0.746 135 K HN 0.050 nan 8.250 nan 0.000 0.457 136 E N -0.061 120.115 120.200 -0.039 0.000 2.572 136 E HA 0.068 4.406 4.350 -0.020 0.000 0.220 136 E C -0.327 176.247 176.600 -0.043 0.000 0.945 136 E CA 0.049 56.424 56.400 -0.042 0.000 1.070 136 E CB 0.912 30.573 29.700 -0.066 0.000 1.090 136 E HN -0.022 nan 8.360 nan 0.000 0.506 137 K N 0.764 121.137 120.400 -0.045 0.000 3.069 137 K HA -0.164 4.144 4.320 -0.020 0.000 0.267 137 K C -0.185 176.381 176.600 -0.056 0.000 1.082 137 K CA 0.512 56.775 56.287 -0.039 0.000 0.782 137 K CB -1.589 30.898 32.500 -0.021 0.000 1.230 137 K HN 0.181 nan 8.250 nan 0.000 0.488 138 I N 1.419 121.936 120.570 -0.089 0.000 2.378 138 I HA 0.149 4.307 4.170 -0.020 0.000 0.291 138 I C 1.158 177.193 176.117 -0.137 0.000 0.992 138 I CA -0.392 60.835 61.300 -0.121 0.000 1.154 138 I CB 1.775 39.675 38.000 -0.167 0.000 1.315 138 I HN 0.142 nan 8.210 nan 0.000 0.448 139 T N 4.513 118.992 114.554 -0.126 0.000 2.909 139 T HA 0.734 5.072 4.350 -0.020 0.000 0.286 139 T C -0.122 174.516 174.700 -0.104 0.000 1.002 139 T CA -0.536 61.502 62.100 -0.104 0.000 1.074 139 T CB 1.723 70.547 68.868 -0.073 0.000 0.984 139 T HN 0.489 nan 8.240 nan 0.000 0.495 140 V N -0.581 119.285 119.914 -0.079 0.000 3.130 140 V HA 0.864 4.972 4.120 -0.020 0.000 0.310 140 V C -0.507 175.558 176.094 -0.048 0.000 1.158 140 V CA -0.935 61.345 62.300 -0.033 0.000 1.029 140 V CB 1.785 33.608 31.823 0.001 0.000 1.057 140 V HN 1.020 nan 8.190 nan 0.000 0.436 141 T N 1.682 116.209 114.554 -0.045 0.000 2.823 141 T HA 0.702 5.040 4.350 -0.020 0.000 0.279 141 T C -0.592 174.067 174.700 -0.069 0.000 0.998 141 T CA -0.358 61.718 62.100 -0.041 0.000 0.994 141 T CB 1.543 70.413 68.868 0.003 0.000 0.960 141 T HN 0.758 nan 8.240 nan 0.000 0.448 142 V N 2.493 122.375 119.914 -0.053 0.000 2.459 142 V HA 0.768 4.876 4.120 -0.020 0.000 0.295 142 V C 0.605 176.721 176.094 0.037 0.000 1.029 142 V CA -0.615 61.656 62.300 -0.048 0.000 0.874 142 V CB 1.729 33.496 31.823 -0.093 0.000 0.985 142 V HN 1.034 nan 8.190 nan 0.000 0.438 143 G N 4.589 113.462 108.800 0.121 0.000 2.452 143 G HA2 0.807 4.755 3.960 -0.020 0.000 0.324 143 G HA3 0.807 4.755 3.960 -0.020 0.000 0.324 143 G C -1.167 173.825 174.900 0.153 0.000 1.214 143 G CA -0.499 44.699 45.100 0.163 0.000 0.947 143 G HN 0.593 nan 8.290 nan 0.000 0.478 144 I N 1.011 121.639 120.570 0.098 0.000 2.571 144 I HA 0.588 4.746 4.170 -0.020 0.000 0.289 144 I C -0.161 175.956 176.117 0.001 0.000 1.115 144 I CA -0.482 60.871 61.300 0.090 0.000 1.045 144 I CB 2.311 40.353 38.000 0.070 0.000 1.238 144 I HN 0.611 nan 8.210 nan 0.000 0.424 145 S N 3.200 118.974 115.700 0.124 0.000 2.694 145 S HA 0.263 4.721 4.470 -0.020 0.000 0.273 145 S C 0.136 174.927 174.600 0.317 0.000 1.180 145 S CA -0.629 57.640 58.200 0.115 0.000 0.864 145 S CB 1.333 64.613 63.200 0.133 0.000 1.198 145 S HN 0.761 nan 8.310 nan 0.000 0.499 146 K N 0.505 121.077 120.400 0.287 0.000 2.439 146 K HA 0.056 4.364 4.320 -0.020 0.000 0.197 146 K C 0.154 176.893 176.600 0.231 0.000 1.041 146 K CA 1.086 57.523 56.287 0.250 0.000 0.970 146 K CB -0.572 32.030 32.500 0.169 0.000 0.773 146 K HN 0.495 nan 8.250 nan 0.000 0.479 147 N N -0.874 117.995 118.700 0.282 0.000 2.823 147 N HA 0.130 4.858 4.740 -0.020 0.000 0.251 147 N C -0.481 175.190 175.510 0.268 0.000 1.392 147 N CA -1.052 52.177 53.050 0.299 0.000 0.864 147 N CB 1.258 40.013 38.487 0.446 0.000 1.481 147 N HN -0.229 nan 8.380 nan 0.000 0.508 148 K N -0.276 120.252 120.400 0.215 0.000 2.034 148 K HA -0.164 4.144 4.320 -0.020 0.000 0.214 148 K C 1.371 177.992 176.600 0.035 0.000 1.051 148 K CA 2.208 58.541 56.287 0.078 0.000 0.931 148 K CB -0.568 31.748 32.500 -0.307 0.000 0.715 148 K HN 0.370 nan 8.250 nan 0.000 0.446 149 V N 0.801 120.652 119.914 -0.105 0.000 2.252 149 V HA -0.253 3.855 4.120 -0.020 0.000 0.249 149 V C 2.087 177.987 176.094 -0.323 0.000 1.056 149 V CA 1.908 64.011 62.300 -0.328 0.000 1.022 149 V CB -0.581 30.840 31.823 -0.671 0.000 0.641 149 V HN 0.177 nan 8.190 nan 0.000 0.445 150 F N 0.381 120.286 119.950 -0.075 0.000 2.407 150 F HA 0.071 4.587 4.527 -0.020 0.000 0.299 150 F C 2.294 178.080 175.800 -0.023 0.000 1.097 150 F CA 0.856 58.826 58.000 -0.050 0.000 1.422 150 F CB -0.768 38.216 39.000 -0.026 0.000 1.067 150 F HN 0.065 nan 8.300 nan 0.000 0.539 151 A N -0.013 122.906 122.820 0.164 0.000 1.873 151 A HA -0.210 4.098 4.320 -0.020 0.000 0.215 151 A C 2.268 179.867 177.584 0.025 0.000 1.186 151 A CA 1.759 53.891 52.037 0.159 0.000 0.616 151 A CB -0.623 18.540 19.000 0.272 0.000 0.823 151 A HN 0.321 nan 8.150 nan 0.000 0.442 152 K N -0.200 120.057 120.400 -0.238 0.000 2.026 152 K HA -0.062 4.246 4.320 -0.020 0.000 0.208 152 K C 1.810 178.282 176.600 -0.213 0.000 1.048 152 K CA 1.546 57.463 56.287 -0.616 0.000 0.929 152 K CB -0.337 31.709 32.500 -0.756 0.000 0.713 152 K HN 0.471 nan 8.250 nan 0.000 0.439 153 I N 1.163 121.645 120.570 -0.148 0.000 2.264 153 I HA -0.304 3.854 4.170 -0.020 0.000 0.248 153 I C 2.471 178.596 176.117 0.013 0.000 1.111 153 I CA 1.178 62.435 61.300 -0.072 0.000 1.382 153 I CB -0.439 37.510 38.000 -0.085 0.000 1.060 153 I HN 0.316 nan 8.210 nan 0.000 0.418 154 A N 0.905 123.756 122.820 0.052 0.000 1.858 154 A HA -0.200 4.108 4.320 -0.020 0.000 0.216 154 A C 2.589 180.219 177.584 0.076 0.000 1.190 154 A CA 1.982 54.060 52.037 0.069 0.000 0.617 154 A CB -0.974 18.072 19.000 0.076 0.000 0.827 154 A HN 0.426 nan 8.150 nan 0.000 0.443 155 A N -0.134 122.758 122.820 0.119 0.000 1.940 155 A HA -0.226 4.082 4.320 -0.020 0.000 0.219 155 A C 1.710 179.360 177.584 0.110 0.000 1.176 155 A CA 1.968 54.096 52.037 0.152 0.000 0.631 155 A CB -0.635 18.568 19.000 0.338 0.000 0.814 155 A HN 0.512 nan 8.150 nan 0.000 0.446 156 D N -0.652 119.796 120.400 0.080 0.000 2.219 156 D HA -0.084 4.545 4.640 -0.020 0.000 0.205 156 D C 1.918 178.251 176.300 0.054 0.000 0.970 156 D CA 1.158 55.194 54.000 0.061 0.000 0.851 156 D CB -0.226 40.588 40.800 0.023 0.000 0.943 156 D HN 0.540 nan 8.370 nan 0.000 0.488 157 M N 0.039 119.667 119.600 0.047 0.000 2.334 157 M HA 0.039 4.508 4.480 -0.020 0.000 0.266 157 M C 2.115 178.439 176.300 0.040 0.000 1.082 157 M CA 0.718 56.042 55.300 0.040 0.000 1.141 157 M CB 0.179 32.800 32.600 0.035 0.000 1.380 157 M HN -0.079 nan 8.290 nan 0.000 0.440 158 A N -0.156 122.690 122.820 0.044 0.000 2.123 158 A HA 0.057 4.366 4.320 -0.020 0.000 0.214 158 A C 0.976 178.574 177.584 0.023 0.000 1.152 158 A CA 0.237 52.293 52.037 0.033 0.000 0.728 158 A CB -0.149 18.872 19.000 0.035 0.000 0.814 158 A HN 0.219 nan 8.150 nan 0.000 0.464 159 K N 1.204 121.632 120.400 0.047 0.000 2.527 159 K HA 0.109 4.417 4.320 -0.020 0.000 0.278 159 K C -2.239 174.359 176.600 -0.003 0.000 0.981 159 K CA -0.540 55.779 56.287 0.053 0.000 1.009 159 K CB 0.324 32.908 32.500 0.141 0.000 0.895 159 K HN 0.327 nan 8.250 nan 0.000 0.493 160 P HA 0.066 nan 4.420 nan 0.000 0.289 160 P C -0.684 176.541 177.300 -0.125 0.000 1.300 160 P CA -0.593 62.396 63.100 -0.185 0.000 0.828 160 P CB 0.369 31.684 31.700 -0.641 0.000 1.235 161 N N -1.183 117.471 118.700 -0.077 0.000 2.702 161 N HA -0.168 4.560 4.740 -0.020 0.000 0.261 161 N C 0.093 175.569 175.510 -0.056 0.000 0.965 161 N CA 0.164 53.176 53.050 -0.063 0.000 0.795 161 N CB -1.003 37.445 38.487 -0.065 0.000 0.909 161 N HN 0.673 nan 8.380 nan 0.000 0.546 162 G N 0.337 109.113 108.800 -0.041 0.000 3.108 162 G HA2 0.800 4.748 3.960 -0.020 0.000 0.268 162 G HA3 0.800 4.748 3.960 -0.020 0.000 0.268 162 G C -0.922 173.963 174.900 -0.024 0.000 1.361 162 G CA -0.573 44.512 45.100 -0.025 0.000 1.047 162 G HN 0.378 nan 8.290 nan 0.000 0.540 163 I N -0.797 119.774 120.570 0.002 0.000 2.741 163 I HA 0.622 4.780 4.170 -0.020 0.000 0.288 163 I C -1.731 174.435 176.117 0.081 0.000 1.482 163 I CA -0.763 60.539 61.300 0.004 0.000 1.050 163 I CB 2.053 39.997 38.000 -0.093 0.000 1.388 163 I HN 0.641 nan 8.210 nan 0.000 0.428 164 K N 5.884 126.333 120.400 0.082 0.000 2.551 164 K HA 0.731 5.039 4.320 -0.020 0.000 0.269 164 K C -2.255 174.376 176.600 0.052 0.000 0.949 164 K CA -0.610 55.728 56.287 0.086 0.000 0.849 164 K CB 2.546 35.076 32.500 0.049 0.000 1.411 164 K HN 0.379 nan 8.250 nan 0.000 0.432 165 V N 4.323 124.237 119.914 -0.000 0.000 2.555 165 V HA 0.501 4.609 4.120 -0.020 0.000 0.302 165 V C -0.467 175.513 176.094 -0.191 0.000 1.038 165 V CA -0.748 61.467 62.300 -0.141 0.000 0.887 165 V CB 1.687 33.383 31.823 -0.213 0.000 0.991 165 V HN 0.653 nan 8.190 nan 0.000 0.434 166 I N 4.758 125.179 120.570 -0.248 0.000 2.428 166 I HA 0.289 4.447 4.170 -0.020 0.000 0.279 166 I C -0.277 175.670 176.117 -0.283 0.000 1.040 166 I CA -0.632 60.554 61.300 -0.190 0.000 1.171 166 I CB 1.267 39.220 38.000 -0.078 0.000 1.312 166 I HN 0.748 nan 8.210 nan 0.000 0.470 167 D N 3.158 123.416 120.400 -0.237 0.000 2.371 167 D HA 0.016 4.644 4.640 -0.020 0.000 0.242 167 D C 0.676 176.949 176.300 -0.046 0.000 1.218 167 D CA -0.313 53.631 54.000 -0.093 0.000 0.945 167 D CB 0.807 41.615 40.800 0.013 0.000 1.137 167 D HN 0.285 nan 8.370 nan 0.000 0.464 168 D N -0.443 119.987 120.400 0.049 0.000 2.191 168 D HA -0.189 4.439 4.640 -0.020 0.000 0.195 168 D C 1.640 177.899 176.300 -0.068 0.000 1.003 168 D CA 1.341 55.329 54.000 -0.020 0.000 0.867 168 D CB 0.098 40.908 40.800 0.017 0.000 0.926 168 D HN 0.407 nan 8.370 nan 0.000 0.450 169 E N 0.349 120.523 120.200 -0.044 0.000 2.007 169 E HA -0.204 4.134 4.350 -0.020 0.000 0.194 169 E C 2.104 178.656 176.600 -0.080 0.000 0.999 169 E CA 0.863 57.232 56.400 -0.051 0.000 0.811 169 E CB -0.502 29.179 29.700 -0.032 0.000 0.762 169 E HN 0.455 nan 8.360 nan 0.000 0.450 170 E N 0.653 120.800 120.200 -0.090 0.000 2.171 170 E HA -0.158 4.181 4.350 -0.020 0.000 0.197 170 E C 2.118 178.623 176.600 -0.158 0.000 0.997 170 E CA 1.035 57.376 56.400 -0.099 0.000 0.810 170 E CB 0.109 29.755 29.700 -0.089 0.000 0.738 170 E HN -0.024 nan 8.360 nan 0.000 0.467 171 V N 1.112 120.864 119.914 -0.269 0.000 2.287 171 V HA -0.302 3.806 4.120 -0.020 0.000 0.248 171 V C 2.218 178.131 176.094 -0.302 0.000 1.053 171 V CA 2.207 64.196 62.300 -0.519 0.000 1.027 171 V CB -0.405 31.015 31.823 -0.672 0.000 0.646 171 V HN 0.278 nan 8.190 nan 0.000 0.447 172 K N -0.306 119.988 120.400 -0.176 0.000 2.097 172 K HA -0.208 4.100 4.320 -0.020 0.000 0.206 172 K C 2.355 178.921 176.600 -0.057 0.000 1.049 172 K CA 1.577 57.808 56.287 -0.094 0.000 0.933 172 K CB -0.273 32.188 32.500 -0.066 0.000 0.717 172 K HN 0.396 nan 8.250 nan 0.000 0.442 173 R N 1.496 121.961 120.500 -0.058 0.000 2.073 173 R HA -0.119 4.209 4.340 -0.020 0.000 0.234 173 R C 2.177 178.473 176.300 -0.007 0.000 1.134 173 R CA 1.268 57.351 56.100 -0.029 0.000 0.952 173 R CB -0.341 29.940 30.300 -0.030 0.000 0.850 173 R HN 0.109 nan 8.270 nan 0.000 0.433 174 L N 0.692 121.916 121.223 0.001 0.000 2.083 174 L HA -0.154 4.174 4.340 -0.020 0.000 0.209 174 L C 2.515 179.442 176.870 0.094 0.000 1.083 174 L CA 1.093 55.975 54.840 0.071 0.000 0.752 174 L CB -0.334 41.826 42.059 0.169 0.000 0.899 174 L HN 0.299 nan 8.230 nan 0.000 0.433 175 I N -0.507 120.111 120.570 0.079 0.000 2.335 175 I HA -0.304 3.854 4.170 -0.020 0.000 0.251 175 I C 2.642 178.782 176.117 0.039 0.000 1.129 175 I CA 1.371 62.722 61.300 0.084 0.000 1.402 175 I CB -0.273 37.759 38.000 0.052 0.000 1.069 175 I HN 0.272 nan 8.210 nan 0.000 0.424 176 R N 0.177 120.690 120.500 0.022 0.000 2.090 176 R HA -0.010 4.318 4.340 -0.020 0.000 0.219 176 R C 2.057 178.364 176.300 0.012 0.000 1.100 176 R CA 0.834 56.941 56.100 0.012 0.000 0.991 176 R CB 0.039 30.340 30.300 0.003 0.000 0.893 176 R HN 0.383 nan 8.270 nan 0.000 0.443 177 E N 0.488 120.697 120.200 0.015 0.000 2.099 177 E HA -0.017 4.321 4.350 -0.020 0.000 0.191 177 E C 0.020 176.630 176.600 0.015 0.000 0.962 177 E CA -0.214 56.194 56.400 0.012 0.000 0.826 177 E CB 0.122 29.828 29.700 0.010 0.000 0.788 177 E HN -0.059 nan 8.360 nan 0.000 0.461 178 L N 3.095 124.334 121.223 0.026 0.000 2.640 178 L HA -0.078 4.250 4.340 -0.020 0.000 0.280 178 L C 0.007 176.880 176.870 0.005 0.000 1.229 178 L CA 0.513 55.366 54.840 0.022 0.000 0.919 178 L CB 0.175 42.258 42.059 0.041 0.000 1.168 178 L HN -0.043 nan 8.230 nan 0.000 0.496 179 D N 4.827 125.226 120.400 -0.001 0.000 2.412 179 D HA -0.106 4.523 4.640 -0.020 0.000 0.257 179 D C 1.453 177.743 176.300 -0.017 0.000 1.217 179 D CA 0.261 54.257 54.000 -0.007 0.000 0.897 179 D CB 0.488 41.284 40.800 -0.007 0.000 1.132 179 D HN 0.722 nan 8.370 nan 0.000 0.493 180 I N 3.810 124.369 120.570 -0.018 0.000 2.502 180 I HA -0.334 3.824 4.170 -0.020 0.000 0.258 180 I C 1.873 177.973 176.117 -0.030 0.000 1.172 180 I CA 1.231 62.513 61.300 -0.030 0.000 1.430 180 I CB 0.204 38.189 38.000 -0.024 0.000 1.086 180 I HN 0.486 nan 8.210 nan 0.000 0.440 181 A N -0.469 122.339 122.820 -0.021 0.000 2.172 181 A HA -0.167 4.141 4.320 -0.020 0.000 0.216 181 A C 1.626 179.195 177.584 -0.025 0.000 1.154 181 A CA 1.456 53.482 52.037 -0.018 0.000 0.701 181 A CB -0.365 18.627 19.000 -0.013 0.000 0.789 181 A HN 0.451 nan 8.150 nan 0.000 0.465 182 D N -0.451 119.930 120.400 -0.032 0.000 2.339 182 D HA 0.140 4.768 4.640 -0.020 0.000 0.217 182 D C -0.088 176.170 176.300 -0.070 0.000 1.050 182 D CA 0.219 54.195 54.000 -0.040 0.000 0.856 182 D CB 0.376 41.157 40.800 -0.030 0.000 0.922 182 D HN 0.142 nan 8.370 nan 0.000 0.518 183 V N 2.946 122.811 119.914 -0.081 0.000 2.455 183 V HA 0.129 4.237 4.120 -0.020 0.000 0.273 183 V C -2.031 174.018 176.094 -0.075 0.000 1.045 183 V CA -1.538 60.685 62.300 -0.128 0.000 0.976 183 V CB 0.934 32.667 31.823 -0.149 0.000 0.993 183 V HN -0.114 nan 8.190 nan 0.000 0.475 184 P HA 0.092 nan 4.420 nan 0.000 0.259 184 P C 0.946 178.236 177.300 -0.016 0.000 1.163 184 P CA 1.665 64.722 63.100 -0.071 0.000 0.760 184 P CB 0.276 31.906 31.700 -0.116 0.000 0.762 185 G N 2.718 111.492 108.800 -0.043 0.000 2.176 185 G HA2 -0.168 3.780 3.960 -0.020 0.000 0.232 185 G HA3 -0.168 3.780 3.960 -0.020 0.000 0.232 185 G C -0.070 174.813 174.900 -0.027 0.000 0.986 185 G CA -0.574 44.482 45.100 -0.073 0.000 0.643 185 G HN 0.470 nan 8.290 nan 0.000 0.522 186 I N 2.070 122.639 120.570 -0.001 0.000 2.390 186 I HA 0.565 4.723 4.170 -0.020 0.000 0.283 186 I C 1.028 177.139 176.117 -0.011 0.000 1.016 186 I CA -0.463 60.840 61.300 0.005 0.000 1.151 186 I CB 0.485 38.495 38.000 0.017 0.000 1.293 186 I HN 0.149 nan 8.210 nan 0.000 0.458 187 G N 4.498 113.290 108.800 -0.014 0.000 2.557 187 G HA2 0.281 4.229 3.960 -0.020 0.000 0.302 187 G HA3 0.281 4.229 3.960 -0.020 0.000 0.302 187 G C 0.695 175.588 174.900 -0.012 0.000 1.311 187 G CA -0.549 44.542 45.100 -0.015 0.000 1.030 187 G HN 0.638 nan 8.290 nan 0.000 0.509 188 N N -0.811 117.882 118.700 -0.011 0.000 2.037 188 N HA -0.191 4.537 4.740 -0.020 0.000 0.196 188 N C 2.222 177.726 175.510 -0.010 0.000 1.034 188 N CA 1.198 54.242 53.050 -0.010 0.000 0.861 188 N CB -0.155 38.327 38.487 -0.009 0.000 1.039 188 N HN 0.431 nan 8.380 nan 0.000 0.427 189 I N 0.989 121.552 120.570 -0.011 0.000 2.118 189 I HA -0.293 3.865 4.170 -0.020 0.000 0.241 189 I C 2.183 178.293 176.117 -0.012 0.000 1.070 189 I CA 1.341 62.633 61.300 -0.012 0.000 1.327 189 I CB -0.630 37.361 38.000 -0.015 0.000 1.034 189 I HN 0.219 nan 8.210 nan 0.000 0.405 190 T N 0.630 115.177 114.554 -0.011 0.000 2.821 190 T HA -0.082 4.256 4.350 -0.020 0.000 0.267 190 T C 2.021 176.718 174.700 -0.005 0.000 1.046 190 T CA 1.192 63.287 62.100 -0.007 0.000 1.139 190 T CB -0.301 68.565 68.868 -0.003 0.000 0.871 190 T HN 0.476 nan 8.240 nan 0.000 0.454 191 A N 1.969 124.786 122.820 -0.006 0.000 1.877 191 A HA -0.137 4.171 4.320 -0.020 0.000 0.216 191 A C 2.345 179.925 177.584 -0.007 0.000 1.186 191 A CA 1.254 53.288 52.037 -0.006 0.000 0.620 191 A CB -0.396 18.600 19.000 -0.007 0.000 0.822 191 A HN 0.315 nan 8.150 nan 0.000 0.443 192 E N 0.256 120.451 120.200 -0.008 0.000 2.110 192 E HA -0.165 4.173 4.350 -0.020 0.000 0.193 192 E C 1.853 178.448 176.600 -0.009 0.000 0.988 192 E CA 1.223 57.618 56.400 -0.008 0.000 0.804 192 E CB -0.345 29.350 29.700 -0.008 0.000 0.745 192 E HN 0.647 nan 8.360 nan 0.000 0.458 193 K N 0.369 120.763 120.400 -0.010 0.000 2.360 193 K HA -0.051 4.257 4.320 -0.020 0.000 0.201 193 K C 2.173 178.767 176.600 -0.011 0.000 1.046 193 K CA 0.534 56.814 56.287 -0.012 0.000 0.945 193 K CB 0.020 32.511 32.500 -0.015 0.000 0.750 193 K HN 0.107 nan 8.250 nan 0.000 0.464 194 L N 0.313 121.531 121.223 -0.008 0.000 2.145 194 L HA -0.073 4.256 4.340 -0.020 0.000 0.201 194 L C 2.095 178.962 176.870 -0.006 0.000 1.075 194 L CA 0.843 55.679 54.840 -0.006 0.000 0.773 194 L CB -0.234 41.823 42.059 -0.004 0.000 0.936 194 L HN 0.014 nan 8.230 nan 0.000 0.451 195 K N 0.612 121.008 120.400 -0.006 0.000 2.074 195 K HA -0.268 4.040 4.320 -0.020 0.000 0.209 195 K C 2.068 178.664 176.600 -0.006 0.000 1.048 195 K CA 1.572 57.856 56.287 -0.005 0.000 0.926 195 K CB -0.153 32.344 32.500 -0.005 0.000 0.713 195 K HN 0.125 nan 8.250 nan 0.000 0.444 196 K N 0.966 121.362 120.400 -0.007 0.000 2.362 196 K HA -0.063 4.246 4.320 -0.020 0.000 0.200 196 K C 1.515 178.110 176.600 -0.008 0.000 1.046 196 K CA 0.706 56.988 56.287 -0.008 0.000 0.952 196 K CB 0.172 32.666 32.500 -0.009 0.000 0.753 196 K HN 0.130 nan 8.250 nan 0.000 0.466 197 L N -0.321 120.898 121.223 -0.008 0.000 2.640 197 L HA 0.180 4.508 4.340 -0.020 0.000 0.230 197 L C 0.384 177.251 176.870 -0.004 0.000 1.123 197 L CA 0.431 55.266 54.840 -0.008 0.000 0.900 197 L CB 0.498 42.550 42.059 -0.011 0.000 1.146 197 L HN 0.492 nan 8.230 nan 0.000 0.484 198 G N 1.599 110.397 108.800 -0.003 0.000 2.225 198 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.264 198 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.264 198 G C -0.079 174.821 174.900 0.000 0.000 1.060 198 G CA 0.005 45.104 45.100 -0.001 0.000 0.833 198 G HN 0.317 nan 8.290 nan 0.000 0.498 199 I N -0.018 120.552 120.570 -0.001 0.000 2.448 199 I HA 0.314 4.472 4.170 -0.020 0.000 0.281 199 I C 0.207 176.323 176.117 -0.002 0.000 1.027 199 I CA -0.882 60.418 61.300 0.000 0.000 1.111 199 I CB 1.553 39.554 38.000 0.002 0.000 1.236 199 I HN 0.086 nan 8.210 nan 0.000 0.452 200 N N 4.201 122.900 118.700 -0.002 0.000 2.159 200 N HA 0.172 4.900 4.740 -0.020 0.000 0.217 200 N C -0.528 174.979 175.510 -0.004 0.000 1.223 200 N CA -0.144 52.904 53.050 -0.003 0.000 0.896 200 N CB 0.678 39.163 38.487 -0.002 0.000 1.064 200 N HN 0.295 nan 8.380 nan 0.000 0.518 201 K N 0.180 120.578 120.400 -0.003 0.000 2.477 201 K HA 0.341 4.649 4.320 -0.020 0.000 0.255 201 K C 0.532 177.130 176.600 -0.004 0.000 0.952 201 K CA -0.602 55.684 56.287 -0.002 0.000 0.826 201 K CB 1.918 34.420 32.500 0.003 0.000 1.331 201 K HN -0.137 nan 8.250 nan 0.000 0.437 202 L N 1.170 122.389 121.223 -0.006 0.000 2.081 202 L HA -0.252 4.076 4.340 -0.020 0.000 0.212 202 L C 2.285 179.155 176.870 0.000 0.000 1.080 202 L CA 1.633 56.465 54.840 -0.013 0.000 0.754 202 L CB -0.675 41.382 42.059 -0.003 0.000 0.893 202 L HN 0.555 nan 8.230 nan 0.000 0.433 203 V N -2.934 116.985 119.914 0.008 0.000 2.332 203 V HA -0.273 3.835 4.120 -0.020 0.000 0.248 203 V C 1.839 177.939 176.094 0.009 0.000 1.055 203 V CA 2.038 64.344 62.300 0.009 0.000 1.038 203 V CB -0.910 30.918 31.823 0.008 0.000 0.651 203 V HN 0.390 nan 8.190 nan 0.000 0.450 204 D N 1.479 121.883 120.400 0.008 0.000 2.357 204 D HA -0.151 4.477 4.640 -0.020 0.000 0.216 204 D C 2.281 178.590 176.300 0.015 0.000 0.973 204 D CA 2.045 56.050 54.000 0.009 0.000 0.912 204 D CB -0.411 40.392 40.800 0.006 0.000 0.900 204 D HN 0.824 nan 8.370 nan 0.000 0.501 205 T N -2.009 112.556 114.554 0.017 0.000 3.088 205 T HA 0.040 4.378 4.350 -0.020 0.000 0.259 205 T C 1.962 176.688 174.700 0.043 0.000 1.122 205 T CA 0.124 62.243 62.100 0.032 0.000 1.095 205 T CB -0.240 68.646 68.868 0.031 0.000 0.930 205 T HN 0.155 nan 8.240 nan 0.000 0.508 206 L N 1.696 122.937 121.223 0.030 0.000 2.558 206 L HA 0.244 4.572 4.340 -0.020 0.000 0.225 206 L C 2.345 179.232 176.870 0.027 0.000 1.128 206 L CA 0.570 55.427 54.840 0.028 0.000 0.868 206 L CB -0.154 41.915 42.059 0.017 0.000 1.006 206 L HN 0.385 nan 8.230 nan 0.000 0.454 207 S N -1.028 114.687 115.700 0.026 0.000 2.554 207 S HA 0.284 4.742 4.470 -0.020 0.000 0.226 207 S C 0.298 174.914 174.600 0.026 0.000 0.980 207 S CA -0.431 57.782 58.200 0.022 0.000 0.939 207 S CB 0.162 63.371 63.200 0.015 0.000 0.832 207 S HN 0.252 nan 8.310 nan 0.000 0.486 208 I N 1.438 122.030 120.570 0.036 0.000 2.545 208 I HA 0.607 4.765 4.170 -0.020 0.000 0.292 208 I C -0.083 176.070 176.117 0.061 0.000 1.040 208 I CA -0.601 60.722 61.300 0.037 0.000 1.068 208 I CB 1.814 39.830 38.000 0.027 0.000 1.251 208 I HN 0.251 nan 8.210 nan 0.000 0.424 209 E N 5.602 125.835 120.200 0.055 0.000 2.529 209 E HA -0.117 4.221 4.350 -0.020 0.000 0.259 209 E C 0.324 176.995 176.600 0.120 0.000 0.966 209 E CA 0.130 56.580 56.400 0.083 0.000 0.937 209 E CB 0.072 29.805 29.700 0.056 0.000 0.923 209 E HN 0.607 nan 8.360 nan 0.000 0.468 210 F N 2.555 122.508 119.950 0.005 0.000 2.045 210 F HA -0.252 4.263 4.527 -0.020 0.000 0.297 210 F C 1.658 177.462 175.800 0.007 0.000 1.114 210 F CA 2.958 60.962 58.000 0.007 0.000 1.207 210 F CB -0.506 38.499 39.000 0.008 0.000 0.964 210 F HN 0.670 nan 8.300 nan 0.000 0.486 211 D N -0.004 120.332 120.400 -0.106 0.000 2.203 211 D HA -0.202 4.426 4.640 -0.020 0.000 0.199 211 D C 2.381 178.568 176.300 -0.190 0.000 0.997 211 D CA 2.364 56.233 54.000 -0.219 0.000 0.863 211 D CB -0.348 40.420 40.800 -0.053 0.000 0.928 211 D HN 0.468 nan 8.370 nan 0.000 0.458 212 K N 0.263 120.600 120.400 -0.105 0.000 2.097 212 K HA -0.053 4.255 4.320 -0.020 0.000 0.206 212 K C 1.889 178.426 176.600 -0.104 0.000 1.049 212 K CA 1.231 57.471 56.287 -0.077 0.000 0.933 212 K CB -0.952 31.529 32.500 -0.032 0.000 0.717 212 K HN 0.167 nan 8.250 nan 0.000 0.442 213 L N 0.601 121.741 121.223 -0.138 0.000 2.084 213 L HA 0.099 4.427 4.340 -0.020 0.000 0.202 213 L C 2.474 179.216 176.870 -0.213 0.000 1.074 213 L CA 2.422 57.184 54.840 -0.131 0.000 0.757 213 L CB -0.262 41.754 42.059 -0.072 0.000 0.918 213 L HN 0.429 nan 8.230 nan 0.000 0.444 214 K N -0.324 119.810 120.400 -0.443 0.000 2.442 214 K HA -0.031 4.277 4.320 -0.020 0.000 0.199 214 K C 1.521 177.960 176.600 -0.267 0.000 1.044 214 K CA 1.669 57.665 56.287 -0.485 0.000 0.941 214 K CB -0.707 31.172 32.500 -1.036 0.000 0.759 214 K HN 0.346 nan 8.250 nan 0.000 0.472 215 G N -0.754 107.922 108.800 -0.207 0.000 2.833 215 G HA2 0.037 3.985 3.960 -0.020 0.000 0.210 215 G HA3 0.037 3.985 3.960 -0.020 0.000 0.210 215 G C 1.278 176.126 174.900 -0.087 0.000 1.139 215 G CA -0.106 44.918 45.100 -0.126 0.000 0.771 215 G HN 0.185 nan 8.290 nan 0.000 0.535 216 M N 0.488 120.036 119.600 -0.087 0.000 2.556 216 M HA 0.331 4.799 4.480 -0.020 0.000 0.264 216 M C 2.161 178.432 176.300 -0.048 0.000 1.163 216 M CA 0.900 56.165 55.300 -0.057 0.000 1.186 216 M CB 0.063 32.635 32.600 -0.048 0.000 1.321 216 M HN 0.401 nan 8.290 nan 0.000 0.485 217 I N -2.963 117.575 120.570 -0.053 0.000 4.154 217 I HA 0.492 4.650 4.170 -0.020 0.000 0.334 217 I C 0.485 176.581 176.117 -0.036 0.000 1.371 217 I CA 0.012 61.291 61.300 -0.034 0.000 1.110 217 I CB 0.211 38.203 38.000 -0.014 0.000 1.085 217 I HN 0.274 nan 8.210 nan 0.000 0.398 218 G N 2.325 111.089 108.800 -0.061 0.000 2.675 218 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.686 218 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.686 218 G C 0.088 174.959 174.900 -0.048 0.000 1.215 218 G CA 0.118 45.185 45.100 -0.054 0.000 0.777 218 G HN 0.463 nan 8.290 nan 0.000 0.638 219 E N 0.561 120.740 120.200 -0.035 0.000 2.058 219 E HA -0.112 4.226 4.350 -0.020 0.000 0.194 219 E C 2.809 179.479 176.600 0.117 0.000 0.997 219 E CA 2.341 58.764 56.400 0.037 0.000 0.801 219 E CB -0.209 29.538 29.700 0.079 0.000 0.746 219 E HN 1.174 nan 8.360 nan 0.000 0.450 220 A N 1.103 123.968 122.820 0.074 0.000 1.865 220 A HA -0.235 4.073 4.320 -0.020 0.000 0.217 220 A C 2.123 179.779 177.584 0.120 0.000 1.191 220 A CA 1.965 54.051 52.037 0.081 0.000 0.623 220 A CB -0.507 18.507 19.000 0.023 0.000 0.826 220 A HN 0.170 nan 8.150 nan 0.000 0.444 221 K N -0.626 119.826 120.400 0.087 0.000 2.283 221 K HA 0.030 4.338 4.320 -0.020 0.000 0.202 221 K C 2.126 178.849 176.600 0.205 0.000 1.048 221 K CA 0.805 57.178 56.287 0.144 0.000 0.948 221 K CB -0.226 32.316 32.500 0.071 0.000 0.742 221 K HN 0.487 nan 8.250 nan 0.000 0.458 222 A N 1.631 124.547 122.820 0.160 0.000 1.832 222 A HA -0.161 4.148 4.320 -0.020 0.000 0.214 222 A C 1.720 179.477 177.584 0.287 0.000 1.204 222 A CA 1.377 53.530 52.037 0.194 0.000 0.606 222 A CB -0.304 18.775 19.000 0.131 0.000 0.849 222 A HN 0.151 nan 8.150 nan 0.000 0.445 223 K N -1.482 119.119 120.400 0.334 0.000 2.218 223 K HA -0.202 4.106 4.320 -0.020 0.000 0.205 223 K C 1.877 178.611 176.600 0.223 0.000 1.046 223 K CA 1.706 58.139 56.287 0.242 0.000 0.933 223 K CB -0.380 32.237 32.500 0.195 0.000 0.728 223 K HN 0.651 nan 8.250 nan 0.000 0.454 224 Y N 1.770 122.135 120.300 0.109 0.000 2.130 224 Y HA -0.145 4.393 4.550 -0.019 0.000 0.287 224 Y C 1.851 177.787 175.900 0.060 0.000 1.124 224 Y CA 1.237 59.395 58.100 0.096 0.000 1.118 224 Y CB -0.412 38.079 38.460 0.052 0.000 0.994 224 Y HN -0.132 nan 8.280 nan 0.000 0.497 225 L N -0.291 120.865 121.223 -0.113 0.000 2.017 225 L HA -0.223 4.105 4.340 -0.020 0.000 0.208 225 L C 2.521 179.324 176.870 -0.113 0.000 1.073 225 L CA 1.564 56.265 54.840 -0.231 0.000 0.745 225 L CB -0.681 41.342 42.059 -0.061 0.000 0.894 225 L HN 0.259 nan 8.230 nan 0.000 0.432 226 I N -0.004 120.569 120.570 0.005 0.000 2.118 226 I HA -0.362 3.797 4.170 -0.020 0.000 0.241 226 I C 2.877 178.999 176.117 0.009 0.000 1.070 226 I CA 1.826 63.142 61.300 0.027 0.000 1.327 226 I CB -0.462 37.579 38.000 0.068 0.000 1.034 226 I HN 0.395 nan 8.210 nan 0.000 0.405 227 S N 1.246 116.962 115.700 0.026 0.000 2.383 227 S HA -0.198 4.261 4.470 -0.020 0.000 0.229 227 S C 2.017 176.656 174.600 0.066 0.000 1.030 227 S CA 1.201 59.438 58.200 0.061 0.000 1.002 227 S CB -0.952 62.328 63.200 0.133 0.000 0.829 227 S HN 0.416 nan 8.310 nan 0.000 0.467 228 L N 1.279 122.482 121.223 -0.033 0.000 2.056 228 L HA -0.011 4.318 4.340 -0.020 0.000 0.207 228 L C 3.232 180.130 176.870 0.046 0.000 1.078 228 L CA 1.181 55.996 54.840 -0.042 0.000 0.749 228 L CB -0.839 41.017 42.059 -0.338 0.000 0.901 228 L HN 0.488 nan 8.230 nan 0.000 0.433 229 A N 0.067 122.886 122.820 -0.003 0.000 1.902 229 A HA -0.206 4.102 4.320 -0.020 0.000 0.217 229 A C 2.258 179.859 177.584 0.029 0.000 1.181 229 A CA 1.478 53.527 52.037 0.020 0.000 0.623 229 A CB -0.480 18.522 19.000 0.003 0.000 0.818 229 A HN 0.344 nan 8.150 nan 0.000 0.443 230 R N -0.882 119.634 120.500 0.026 0.000 2.323 230 R HA -0.008 4.320 4.340 -0.020 0.000 0.198 230 R C -0.093 176.225 176.300 0.029 0.000 0.988 230 R CA 0.565 56.678 56.100 0.020 0.000 1.041 230 R CB -0.097 30.211 30.300 0.013 0.000 0.926 230 R HN 0.479 nan 8.270 nan 0.000 0.476 231 D N 1.241 121.674 120.400 0.055 0.000 2.705 231 D HA -0.172 4.456 4.640 -0.020 0.000 0.240 231 D C -0.329 176.013 176.300 0.070 0.000 1.137 231 D CA 0.944 54.983 54.000 0.064 0.000 0.677 231 D CB -0.890 39.915 40.800 0.008 0.000 1.049 231 D HN 0.505 nan 8.370 nan 0.000 0.427 232 E N -0.766 119.490 120.200 0.094 0.000 2.601 232 E HA 0.008 4.346 4.350 -0.020 0.000 0.219 232 E C 0.175 176.833 176.600 0.097 0.000 0.964 232 E CA -0.536 55.906 56.400 0.070 0.000 1.050 232 E CB 0.559 30.280 29.700 0.035 0.000 1.068 232 E HN 0.424 nan 8.360 nan 0.000 0.496 233 Y N 3.257 123.577 120.300 0.034 0.000 2.632 233 Y HA -0.046 4.491 4.550 -0.021 0.000 0.329 233 Y C 0.574 176.503 175.900 0.047 0.000 1.174 233 Y CA 0.782 58.904 58.100 0.037 0.000 1.469 233 Y CB 0.140 38.621 38.460 0.034 0.000 1.242 233 Y HN 0.072 nan 8.280 nan 0.000 0.540 234 N N 2.403 120.841 118.700 -0.437 0.000 2.381 234 N HA 0.049 4.777 4.740 -0.020 0.000 0.257 234 N C -1.321 173.975 175.510 -0.357 0.000 1.409 234 N CA -0.521 52.373 53.050 -0.259 0.000 0.836 234 N CB 0.227 38.648 38.487 -0.110 0.000 1.384 234 N HN 0.358 nan 8.380 nan 0.000 0.490 235 E N 3.227 123.008 120.200 -0.698 0.000 2.558 235 E HA 0.056 4.394 4.350 -0.020 0.000 0.255 235 E C -1.886 174.603 176.600 -0.185 0.000 0.968 235 E CA -0.862 55.297 56.400 -0.402 0.000 0.939 235 E CB 0.495 29.963 29.700 -0.387 0.000 0.921 235 E HN 0.423 nan 8.360 nan 0.000 0.477 236 P HA 0.130 nan 4.420 nan 0.000 0.272 236 P C -0.074 177.200 177.300 -0.043 0.000 1.230 236 P CA -0.537 62.529 63.100 -0.058 0.000 0.788 236 P CB 0.704 32.378 31.700 -0.043 0.000 0.949 237 I N 2.331 122.897 120.570 -0.006 0.000 2.379 237 I HA 0.142 4.300 4.170 -0.020 0.000 0.290 237 I C 1.214 177.344 176.117 0.022 0.000 1.063 237 I CA 0.277 61.587 61.300 0.018 0.000 1.351 237 I CB -0.359 37.685 38.000 0.074 0.000 1.410 237 I HN 0.170 nan 8.210 nan 0.000 0.505 238 R N 3.355 123.866 120.500 0.019 0.000 2.445 238 R HA 0.358 4.686 4.340 -0.020 0.000 0.308 238 R C -0.046 176.279 176.300 0.042 0.000 0.961 238 R CA -0.770 55.344 56.100 0.023 0.000 0.862 238 R CB 1.535 31.839 30.300 0.007 0.000 1.144 238 R HN 0.572 nan 8.270 nan 0.000 0.447 239 T N 2.325 116.904 114.554 0.042 0.000 2.829 239 T HA 0.006 4.344 4.350 -0.020 0.000 0.293 239 T C 0.242 174.970 174.700 0.047 0.000 0.970 239 T CA -0.222 61.907 62.100 0.048 0.000 1.168 239 T CB 0.124 69.017 68.868 0.041 0.000 0.911 239 T HN 0.374 nan 8.240 nan 0.000 0.535 240 R N 3.824 124.358 120.500 0.056 0.000 2.491 240 R HA 0.403 4.731 4.340 -0.020 0.000 0.283 240 R C -1.149 175.184 176.300 0.056 0.000 1.072 240 R CA -0.126 56.007 56.100 0.056 0.000 1.048 240 R CB 0.391 30.730 30.300 0.065 0.000 0.983 240 R HN 0.506 nan 8.270 nan 0.000 0.450 241 V N 6.061 126.010 119.914 0.058 0.000 2.409 241 V HA 0.356 4.464 4.120 -0.020 0.000 0.290 241 V C -0.158 175.991 176.094 0.092 0.000 1.017 241 V CA -0.971 61.373 62.300 0.073 0.000 0.841 241 V CB 1.301 33.165 31.823 0.068 0.000 1.003 241 V HN 0.695 nan 8.190 nan 0.000 0.426 242 R N 3.288 123.861 120.500 0.122 0.000 2.502 242 R HA 0.098 4.426 4.340 -0.020 0.000 0.292 242 R C 1.025 177.451 176.300 0.211 0.000 0.998 242 R CA 0.722 56.919 56.100 0.162 0.000 1.056 242 R CB 0.236 30.648 30.300 0.185 0.000 0.939 242 R HN 0.630 nan 8.270 nan 0.000 0.411 243 K N 0.544 120.996 120.400 0.087 0.000 2.348 243 K HA 0.125 4.434 4.320 -0.020 0.000 0.194 243 K C -0.068 176.353 176.600 -0.298 0.000 1.052 243 K CA 0.494 56.718 56.287 -0.105 0.000 1.004 243 K CB 0.584 33.026 32.500 -0.097 0.000 0.873 243 K HN 0.693 nan 8.250 nan 0.000 0.523 244 S N 0.029 115.720 115.700 -0.015 0.000 2.550 244 S HA 0.616 5.074 4.470 -0.020 0.000 0.270 244 S C -1.045 173.707 174.600 0.253 0.000 1.145 244 S CA -0.958 57.272 58.200 0.049 0.000 0.852 244 S CB 1.645 64.837 63.200 -0.014 0.000 1.119 244 S HN 0.049 nan 8.310 nan 0.000 0.465 245 I N 1.254 122.027 120.570 0.338 0.000 2.571 245 I HA 0.698 4.856 4.170 -0.020 0.000 0.289 245 I C 0.289 176.578 176.117 0.288 0.000 1.115 245 I CA -0.386 61.079 61.300 0.276 0.000 1.045 245 I CB 2.163 40.312 38.000 0.248 0.000 1.238 245 I HN 1.053 nan 8.210 nan 0.000 0.424 246 G N 3.954 112.880 108.800 0.209 0.000 2.870 246 G HA2 0.847 4.796 3.960 -0.020 0.000 0.299 246 G HA3 0.847 4.796 3.960 -0.020 0.000 0.299 246 G C -1.851 173.150 174.900 0.168 0.000 1.324 246 G CA -0.622 44.601 45.100 0.206 0.000 0.808 246 G HN 0.483 nan 8.290 nan 0.000 0.535 247 R N -1.080 119.507 120.500 0.145 0.000 2.563 247 R HA 0.622 4.950 4.340 -0.020 0.000 0.262 247 R C -2.142 174.214 176.300 0.092 0.000 1.128 247 R CA -0.558 55.616 56.100 0.124 0.000 0.969 247 R CB 1.212 31.604 30.300 0.153 0.000 1.251 247 R HN 0.772 nan 8.270 nan 0.000 0.442 248 I N 4.812 125.425 120.570 0.071 0.000 2.730 248 I HA 0.791 4.949 4.170 -0.020 0.000 0.298 248 I C -1.174 174.972 176.117 0.048 0.000 1.089 248 I CA -0.994 60.335 61.300 0.048 0.000 1.041 248 I CB 2.107 40.123 38.000 0.027 0.000 1.235 248 I HN 0.600 nan 8.210 nan 0.000 0.423 249 V N 1.944 121.881 119.914 0.038 0.000 3.078 249 V HA 0.655 4.763 4.120 -0.020 0.000 0.311 249 V C -0.476 175.600 176.094 -0.030 0.000 1.138 249 V CA -0.425 61.900 62.300 0.041 0.000 1.007 249 V CB 1.651 33.548 31.823 0.123 0.000 1.045 249 V HN 0.721 nan 8.190 nan 0.000 0.432 250 T N 4.586 119.117 114.554 -0.038 0.000 2.845 250 T HA 0.584 4.922 4.350 -0.020 0.000 0.288 250 T C -0.008 174.566 174.700 -0.209 0.000 0.980 250 T CA -0.264 61.771 62.100 -0.107 0.000 1.071 250 T CB 0.946 69.774 68.868 -0.067 0.000 0.941 250 T HN 0.708 nan 8.240 nan 0.000 0.487 251 M N 2.366 121.728 119.600 -0.398 0.000 2.288 251 M HA 0.319 4.787 4.480 -0.020 0.000 0.334 251 M C 1.531 177.691 176.300 -0.233 0.000 1.150 251 M CA -0.605 54.279 55.300 -0.695 0.000 1.118 251 M CB 1.144 33.199 32.600 -0.908 0.000 1.501 251 M HN 0.584 nan 8.290 nan 0.000 0.462 252 K N 0.996 121.372 120.400 -0.041 0.000 2.152 252 K HA -0.144 4.164 4.320 -0.020 0.000 0.206 252 K C 0.341 176.946 176.600 0.007 0.000 1.048 252 K CA 1.360 57.672 56.287 0.040 0.000 0.933 252 K CB -0.022 32.554 32.500 0.126 0.000 0.721 252 K HN 0.606 nan 8.250 nan 0.000 0.447 253 R N -0.027 120.460 120.500 -0.021 0.000 2.668 253 R HA 0.250 4.578 4.340 -0.020 0.000 0.272 253 R C -1.482 174.788 176.300 -0.050 0.000 1.019 253 R CA -0.785 55.308 56.100 -0.012 0.000 0.894 253 R CB 0.773 31.087 30.300 0.023 0.000 1.228 253 R HN -0.096 nan 8.270 nan 0.000 0.460 254 N N 0.660 119.338 118.700 -0.037 0.000 2.416 254 N HA 0.153 4.881 4.740 -0.020 0.000 0.246 254 N C -0.580 174.909 175.510 -0.035 0.000 1.260 254 N CA 0.630 53.651 53.050 -0.048 0.000 0.897 254 N CB 0.835 39.306 38.487 -0.028 0.000 1.110 254 N HN 0.617 nan 8.380 nan 0.000 0.439 255 S N -0.474 115.201 115.700 -0.041 0.000 2.636 255 S HA 0.399 4.857 4.470 -0.020 0.000 0.266 255 S C -1.279 173.308 174.600 -0.022 0.000 1.147 255 S CA -0.943 57.244 58.200 -0.021 0.000 0.815 255 S CB 1.147 64.340 63.200 -0.010 0.000 1.119 255 S HN 0.800 nan 8.310 nan 0.000 0.470 256 R N 1.337 121.831 120.500 -0.010 0.000 2.534 256 R HA 0.292 4.620 4.340 -0.020 0.000 0.438 256 R C -0.715 175.585 176.300 -0.001 0.000 0.913 256 R CA -0.582 55.512 56.100 -0.009 0.000 1.130 256 R CB -0.586 29.710 30.300 -0.008 0.000 1.611 256 R HN 0.377 nan 8.270 nan 0.000 0.571 257 N N 2.275 120.978 118.700 0.005 0.000 2.420 257 N HA 0.038 4.766 4.740 -0.020 0.000 0.249 257 N C 0.941 176.458 175.510 0.012 0.000 1.033 257 N CA -0.478 52.580 53.050 0.013 0.000 0.944 257 N CB 1.140 39.640 38.487 0.020 0.000 1.113 257 N HN 0.233 nan 8.380 nan 0.000 0.502 258 L N 2.946 124.176 121.223 0.010 0.000 2.051 258 L HA -0.151 4.177 4.340 -0.020 0.000 0.214 258 L C 1.182 178.054 176.870 0.004 0.000 1.076 258 L CA 1.906 56.748 54.840 0.005 0.000 0.758 258 L CB -0.295 41.774 42.059 0.017 0.000 0.890 258 L HN 0.610 nan 8.230 nan 0.000 0.433 259 E N -0.499 119.715 120.200 0.022 0.000 2.274 259 E HA -0.215 4.123 4.350 -0.020 0.000 0.194 259 E C 1.889 178.507 176.600 0.030 0.000 0.996 259 E CA 0.734 57.153 56.400 0.031 0.000 0.840 259 E CB 0.043 29.768 29.700 0.042 0.000 0.772 259 E HN 0.643 nan 8.360 nan 0.000 0.491 260 E N 0.340 120.563 120.200 0.040 0.000 2.250 260 E HA -0.009 4.329 4.350 -0.020 0.000 0.192 260 E C 1.926 178.605 176.600 0.133 0.000 0.986 260 E CA 0.146 56.591 56.400 0.075 0.000 0.849 260 E CB 0.197 29.941 29.700 0.075 0.000 0.797 260 E HN 0.171 nan 8.360 nan 0.000 0.482 261 I N 0.509 121.121 120.570 0.070 0.000 2.480 261 I HA -0.138 4.021 4.170 -0.020 0.000 0.251 261 I C 2.285 178.396 176.117 -0.010 0.000 1.124 261 I CA 0.409 61.755 61.300 0.077 0.000 1.444 261 I CB -0.083 37.909 38.000 -0.014 0.000 1.098 261 I HN -0.027 nan 8.210 nan 0.000 0.428 262 K N 1.055 121.354 120.400 -0.167 0.000 2.052 262 K HA -0.221 4.087 4.320 -0.020 0.000 0.215 262 K C -0.410 175.816 176.600 -0.624 0.000 1.053 262 K CA 2.154 58.111 56.287 -0.548 0.000 0.934 262 K CB -1.351 30.904 32.500 -0.409 0.000 0.717 262 K HN 0.229 nan 8.250 nan 0.000 0.450 263 P HA -0.182 nan 4.420 nan 0.000 0.216 263 P C 0.826 178.009 177.300 -0.194 0.000 1.150 263 P CA 1.435 64.440 63.100 -0.158 0.000 0.843 263 P CB -0.044 31.527 31.700 -0.214 0.000 0.787 264 Y N -1.456 118.779 120.300 -0.108 0.000 2.263 264 Y HA -0.083 4.455 4.550 -0.021 0.000 0.292 264 Y C 2.264 178.111 175.900 -0.089 0.000 1.130 264 Y CA 0.644 58.703 58.100 -0.069 0.000 1.179 264 Y CB -1.174 37.248 38.460 -0.063 0.000 0.998 264 Y HN -0.122 nan 8.280 nan 0.000 0.532 265 L N -0.968 120.223 121.223 -0.053 0.000 2.027 265 L HA -0.168 4.160 4.340 -0.020 0.000 0.206 265 L C 1.888 178.725 176.870 -0.054 0.000 1.074 265 L CA 1.758 56.526 54.840 -0.119 0.000 0.745 265 L CB -0.930 40.959 42.059 -0.284 0.000 0.898 265 L HN 0.050 nan 8.230 nan 0.000 0.433 266 F N 0.152 120.062 119.950 -0.067 0.000 2.171 266 F HA -0.127 4.387 4.527 -0.022 0.000 0.300 266 F C 2.808 178.567 175.800 -0.068 0.000 1.090 266 F CA 1.449 59.331 58.000 -0.198 0.000 1.293 266 F CB -1.175 37.791 39.000 -0.057 0.000 1.013 266 F HN 0.137 nan 8.300 nan 0.000 0.486 267 R N 0.409 121.008 120.500 0.165 0.000 2.073 267 R HA -0.145 4.183 4.340 -0.020 0.000 0.234 267 R C 2.367 178.746 176.300 0.131 0.000 1.134 267 R CA 1.385 57.559 56.100 0.122 0.000 0.952 267 R CB -0.489 29.851 30.300 0.067 0.000 0.850 267 R HN 0.228 nan 8.270 nan 0.000 0.433 268 A N 0.890 123.788 122.820 0.130 0.000 1.940 268 A HA -0.153 4.155 4.320 -0.020 0.000 0.219 268 A C 2.121 179.837 177.584 0.220 0.000 1.176 268 A CA 1.392 53.522 52.037 0.154 0.000 0.631 268 A CB -0.478 18.598 19.000 0.127 0.000 0.814 268 A HN 0.357 nan 8.150 nan 0.000 0.446 269 I N -0.552 120.145 120.570 0.212 0.000 2.179 269 I HA -0.210 3.948 4.170 -0.020 0.000 0.242 269 I C 2.515 178.809 176.117 0.296 0.000 1.088 269 I CA 1.244 62.728 61.300 0.307 0.000 1.357 269 I CB -0.416 37.628 38.000 0.074 0.000 1.051 269 I HN 0.282 nan 8.210 nan 0.000 0.409 270 E N 0.965 121.285 120.200 0.199 0.000 2.070 270 E HA -0.258 4.081 4.350 -0.020 0.000 0.197 270 E C 2.048 178.785 176.600 0.228 0.000 1.004 270 E CA 1.484 58.004 56.400 0.201 0.000 0.805 270 E CB -0.315 29.477 29.700 0.154 0.000 0.744 270 E HN 0.561 nan 8.360 nan 0.000 0.451 271 E N 0.372 120.694 120.200 0.203 0.000 2.077 271 E HA -0.098 4.240 4.350 -0.020 0.000 0.193 271 E C 2.244 178.997 176.600 0.256 0.000 0.989 271 E CA 1.018 57.547 56.400 0.216 0.000 0.800 271 E CB 0.001 29.800 29.700 0.165 0.000 0.746 271 E HN 0.044 nan 8.360 nan 0.000 0.452 272 S N 0.154 116.009 115.700 0.259 0.000 2.356 272 S HA -0.162 4.296 4.470 -0.020 0.000 0.223 272 S C 1.745 176.372 174.600 0.044 0.000 1.032 272 S CA 1.035 59.366 58.200 0.219 0.000 1.005 272 S CB -0.339 63.113 63.200 0.421 0.000 0.867 272 S HN 0.318 nan 8.310 nan 0.000 0.449 273 Y N -0.101 120.184 120.300 -0.024 0.000 2.274 273 Y HA -0.172 4.366 4.550 -0.019 0.000 0.290 273 Y C 2.310 178.209 175.900 -0.003 0.000 1.145 273 Y CA 1.535 59.577 58.100 -0.097 0.000 1.203 273 Y CB -0.366 38.044 38.460 -0.083 0.000 0.984 273 Y HN 0.370 nan 8.280 nan 0.000 0.533 274 Y N 0.994 121.346 120.300 0.086 0.000 2.224 274 Y HA -0.192 4.365 4.550 0.012 0.000 0.289 274 Y C 1.877 177.772 175.900 -0.008 0.000 1.146 274 Y CA 1.547 59.671 58.100 0.039 0.000 1.182 274 Y CB -0.285 38.204 38.460 0.048 0.000 0.983 274 Y HN -0.075 nan 8.280 nan 0.000 0.524 275 K N -0.102 120.236 120.400 -0.103 0.000 2.366 275 K HA 0.005 4.313 4.320 -0.020 0.000 0.198 275 K C 1.928 178.396 176.600 -0.221 0.000 1.044 275 K CA 0.767 56.933 56.287 -0.202 0.000 0.973 275 K CB -0.043 32.442 32.500 -0.024 0.000 0.767 275 K HN 0.366 nan 8.250 nan 0.000 0.475 276 L N 0.920 121.991 121.223 -0.254 0.000 2.141 276 L HA -0.113 4.216 4.340 -0.020 0.000 0.209 276 L C 0.146 176.815 176.870 -0.335 0.000 1.094 276 L CA 0.355 54.975 54.840 -0.367 0.000 0.763 276 L CB -0.582 41.154 42.059 -0.540 0.000 0.908 276 L HN 0.290 nan 8.230 nan 0.000 0.437 277 D N 0.682 120.921 120.400 -0.268 0.000 4.055 277 D HA -0.255 4.373 4.640 -0.020 0.000 0.198 277 D C 0.941 177.124 176.300 -0.195 0.000 1.089 277 D CA 1.314 55.185 54.000 -0.215 0.000 1.033 277 D CB 0.017 40.677 40.800 -0.234 0.000 0.876 277 D HN 0.356 nan 8.370 nan 0.000 0.468 278 K N 1.786 122.095 120.400 -0.153 0.000 3.443 278 K HA -0.349 3.959 4.320 -0.020 0.000 0.323 278 K C 1.032 177.526 176.600 -0.176 0.000 0.757 278 K CA 1.757 57.966 56.287 -0.130 0.000 1.417 278 K CB -1.871 30.566 32.500 -0.106 0.000 1.338 278 K HN 0.741 nan 8.250 nan 0.000 0.459 279 R N 0.694 121.021 120.500 -0.289 0.000 2.449 279 R HA 0.371 4.699 4.340 -0.020 0.000 0.296 279 R C 0.068 176.147 176.300 -0.368 0.000 1.047 279 R CA -0.074 55.775 56.100 -0.418 0.000 1.018 279 R CB 0.291 30.096 30.300 -0.825 0.000 0.962 279 R HN 0.483 nan 8.270 nan 0.000 0.428 280 I N 6.664 127.124 120.570 -0.183 0.000 2.307 280 I HA 0.241 4.399 4.170 -0.020 0.000 0.289 280 I C -1.941 174.239 176.117 0.105 0.000 1.021 280 I CA -3.073 58.192 61.300 -0.058 0.000 1.224 280 I CB 0.952 38.961 38.000 0.014 0.000 1.376 280 I HN 0.353 nan 8.210 nan 0.000 0.470 281 P HA 0.303 nan 4.420 nan 0.000 0.282 281 P C -0.188 177.253 177.300 0.236 0.000 1.249 281 P CA -0.458 62.873 63.100 0.383 0.000 0.806 281 P CB 1.770 33.724 31.700 0.422 0.000 0.984 282 K N 0.420 120.945 120.400 0.209 0.000 2.380 282 K HA 0.381 4.689 4.320 -0.020 0.000 0.198 282 K C 0.468 177.174 176.600 0.177 0.000 1.070 282 K CA -0.015 56.356 56.287 0.140 0.000 1.040 282 K CB 0.982 33.545 32.500 0.105 0.000 0.903 282 K HN 0.492 nan 8.250 nan 0.000 0.549 283 A N 1.706 124.632 122.820 0.176 0.000 2.371 283 A HA 0.651 4.959 4.320 -0.020 0.000 0.311 283 A C -1.296 176.341 177.584 0.090 0.000 1.068 283 A CA -0.679 51.419 52.037 0.102 0.000 0.744 283 A CB 1.167 20.192 19.000 0.040 0.000 1.239 283 A HN 0.221 nan 8.150 nan 0.000 0.435 284 I N 1.758 122.273 120.570 -0.091 0.000 2.689 284 I HA 0.622 4.780 4.170 -0.020 0.000 0.299 284 I C -1.371 174.441 176.117 -0.508 0.000 1.059 284 I CA -0.567 60.576 61.300 -0.262 0.000 1.055 284 I CB 1.721 39.670 38.000 -0.085 0.000 1.243 284 I HN 0.741 nan 8.210 nan 0.000 0.425 285 H N 5.836 124.760 119.070 -0.243 0.000 2.877 285 H HA 0.362 4.905 4.556 -0.021 0.000 0.347 285 H C -1.262 173.968 175.328 -0.163 0.000 1.042 285 H CA -0.501 55.457 56.048 -0.150 0.000 1.276 285 H CB 2.376 32.068 29.762 -0.118 0.000 1.681 285 H HN 0.274 nan 8.280 nan 0.000 0.521 286 V N 4.049 123.960 119.914 -0.005 0.000 2.439 286 V HA 0.228 4.336 4.120 -0.020 0.000 0.282 286 V C 0.070 176.163 176.094 -0.001 0.000 1.039 286 V CA -0.573 61.713 62.300 -0.023 0.000 0.913 286 V CB 1.714 33.525 31.823 -0.019 0.000 0.983 286 V HN 0.431 nan 8.190 nan 0.000 0.460 287 V N 4.410 124.316 119.914 -0.012 0.000 2.487 287 V HA 0.816 4.924 4.120 -0.020 0.000 0.298 287 V C 0.132 176.214 176.094 -0.020 0.000 1.028 287 V CA -0.506 61.786 62.300 -0.013 0.000 0.860 287 V CB 1.663 33.477 31.823 -0.016 0.000 0.991 287 V HN 0.966 nan 8.190 nan 0.000 0.427 288 A N 4.447 127.253 122.820 -0.022 0.000 2.355 288 A HA 0.871 5.180 4.320 -0.020 0.000 0.317 288 A C -0.897 176.669 177.584 -0.029 0.000 1.094 288 A CA -0.586 51.433 52.037 -0.030 0.000 0.764 288 A CB 1.798 20.780 19.000 -0.031 0.000 1.230 288 A HN 0.650 nan 8.150 nan 0.000 0.448 289 V N 3.244 123.136 119.914 -0.036 0.000 2.328 289 V HA 0.390 4.498 4.120 -0.020 0.000 0.278 289 V C 0.939 177.011 176.094 -0.036 0.000 1.021 289 V CA -0.036 62.245 62.300 -0.032 0.000 0.838 289 V CB 1.001 32.805 31.823 -0.031 0.000 0.999 289 V HN 1.124 nan 8.190 nan 0.000 0.447 290 T N 1.284 115.821 114.554 -0.029 0.000 2.701 290 T HA 0.105 4.444 4.350 -0.020 0.000 0.303 290 T C 1.303 175.988 174.700 -0.025 0.000 1.030 290 T CA 0.230 62.314 62.100 -0.027 0.000 1.010 290 T CB 0.577 69.433 68.868 -0.021 0.000 1.007 290 T HN 0.827 nan 8.240 nan 0.000 0.532 291 E N 0.416 120.603 120.200 -0.022 0.000 2.209 291 E HA -0.197 4.141 4.350 -0.020 0.000 0.196 291 E C 0.617 177.211 176.600 -0.010 0.000 0.993 291 E CA 1.558 57.949 56.400 -0.016 0.000 0.819 291 E CB -0.554 29.138 29.700 -0.012 0.000 0.745 291 E HN 0.887 nan 8.360 nan 0.000 0.477 292 D N 0.857 121.251 120.400 -0.010 0.000 2.395 292 D HA 0.138 4.766 4.640 -0.020 0.000 0.226 292 D C 0.567 176.862 176.300 -0.008 0.000 1.146 292 D CA -0.266 53.729 54.000 -0.007 0.000 0.830 292 D CB -0.104 40.692 40.800 -0.007 0.000 0.958 292 D HN 0.239 nan 8.370 nan 0.000 0.501 293 L N -1.396 119.821 121.223 -0.011 0.000 4.429 293 L HA -0.250 4.078 4.340 -0.020 0.000 0.422 293 L C -0.354 176.508 176.870 -0.013 0.000 1.149 293 L CA 0.417 55.250 54.840 -0.012 0.000 0.972 293 L CB -1.884 40.170 42.059 -0.008 0.000 2.059 293 L HN 0.171 nan 8.230 nan 0.000 0.870 294 D N 0.125 120.516 120.400 -0.014 0.000 2.344 294 D HA 0.615 5.244 4.640 -0.020 0.000 0.244 294 D C 0.287 176.577 176.300 -0.018 0.000 1.134 294 D CA 0.001 53.992 54.000 -0.015 0.000 0.930 294 D CB 0.875 41.667 40.800 -0.014 0.000 1.175 294 D HN 0.121 nan 8.370 nan 0.000 0.437 295 I N 1.286 121.844 120.570 -0.018 0.000 2.404 295 I HA 0.379 4.537 4.170 -0.020 0.000 0.293 295 I C -0.731 175.374 176.117 -0.020 0.000 0.992 295 I CA -0.776 60.512 61.300 -0.021 0.000 1.149 295 I CB 1.674 39.660 38.000 -0.022 0.000 1.315 295 I HN -0.053 nan 8.210 nan 0.000 0.446 296 V N 4.414 124.316 119.914 -0.020 0.000 2.789 296 V HA 0.710 4.818 4.120 -0.020 0.000 0.311 296 V C -0.407 175.679 176.094 -0.014 0.000 1.073 296 V CA -0.469 61.821 62.300 -0.016 0.000 0.921 296 V CB 2.189 34.003 31.823 -0.015 0.000 1.009 296 V HN 0.891 nan 8.190 nan 0.000 0.426 297 S N 3.922 119.618 115.700 -0.007 0.000 2.570 297 S HA 0.879 5.337 4.470 -0.020 0.000 0.270 297 S C -1.452 173.161 174.600 0.022 0.000 1.149 297 S CA -1.108 57.095 58.200 0.005 0.000 0.837 297 S CB 2.821 66.022 63.200 0.001 0.000 1.124 297 S HN 0.581 nan 8.310 nan 0.000 0.465 298 R N 0.441 120.963 120.500 0.037 0.000 2.522 298 R HA 0.742 5.070 4.340 -0.020 0.000 0.283 298 R C -0.162 176.158 176.300 0.033 0.000 1.074 298 R CA -0.301 55.819 56.100 0.033 0.000 0.925 298 R CB 1.605 31.909 30.300 0.006 0.000 1.205 298 R HN 1.089 nan 8.270 nan 0.000 0.436 299 G N 0.755 109.567 108.800 0.019 0.000 2.949 299 G HA2 0.783 4.731 3.960 -0.020 0.000 0.285 299 G HA3 0.783 4.731 3.960 -0.020 0.000 0.285 299 G C -1.344 173.407 174.900 -0.248 0.000 1.395 299 G CA -0.578 44.396 45.100 -0.210 0.000 0.901 299 G HN 0.381 nan 8.290 nan 0.000 0.519 300 R N -1.108 119.169 120.500 -0.372 0.000 2.629 300 R HA 0.569 4.897 4.340 -0.020 0.000 0.266 300 R C -1.700 174.429 176.300 -0.286 0.000 1.051 300 R CA -0.485 55.432 56.100 -0.305 0.000 0.895 300 R CB 1.896 31.993 30.300 -0.340 0.000 1.246 300 R HN 0.547 nan 8.270 nan 0.000 0.459 301 T N 3.817 118.211 114.554 -0.266 0.000 2.786 301 T HA 0.478 4.816 4.350 -0.020 0.000 0.283 301 T C -0.929 173.655 174.700 -0.194 0.000 0.992 301 T CA -0.260 61.762 62.100 -0.129 0.000 0.954 301 T CB 0.275 69.102 68.868 -0.068 0.000 0.934 301 T HN 0.239 nan 8.240 nan 0.000 0.440 302 F N 3.943 123.817 119.950 -0.126 0.000 2.408 302 F HA 0.430 4.945 4.527 -0.019 0.000 0.325 302 F C -1.262 174.453 175.800 -0.141 0.000 1.082 302 F CA -2.361 55.525 58.000 -0.191 0.000 1.032 302 F CB 0.991 39.686 39.000 -0.508 0.000 1.259 302 F HN 0.323 nan 8.300 nan 0.000 0.503 303 P HA 0.058 nan 4.420 nan 0.000 0.249 303 P C -0.954 176.481 177.300 0.225 0.000 1.544 303 P CA 0.603 63.797 63.100 0.157 0.000 0.932 303 P CB -0.228 31.573 31.700 0.168 0.000 1.524 304 H N -3.491 115.684 119.070 0.174 0.000 2.948 304 H HA 0.464 5.008 4.556 -0.020 0.000 0.315 304 H C -0.670 174.716 175.328 0.098 0.000 1.360 304 H CA -0.896 55.218 56.048 0.111 0.000 1.125 304 H CB 0.607 30.416 29.762 0.079 0.000 1.844 304 H HN -0.093 nan 8.280 nan 0.000 0.529 305 G N 0.687 109.604 108.800 0.196 0.000 2.442 305 G HA2 0.409 4.357 3.960 -0.020 0.000 0.249 305 G HA3 0.409 4.357 3.960 -0.020 0.000 0.249 305 G C -0.019 174.942 174.900 0.102 0.000 1.263 305 G CA -0.675 44.497 45.100 0.121 0.000 0.846 305 G HN 0.499 nan 8.290 nan 0.000 0.555 306 I N 2.261 122.853 120.570 0.036 0.000 2.312 306 I HA 0.138 4.296 4.170 -0.020 0.000 0.291 306 I C 1.144 177.336 176.117 0.125 0.000 1.031 306 I CA -0.402 60.895 61.300 -0.006 0.000 1.293 306 I CB 0.948 38.988 38.000 0.068 0.000 1.403 306 I HN 0.559 nan 8.210 nan 0.000 0.484 307 S N 5.668 121.409 115.700 0.068 0.000 2.617 307 S HA 0.149 4.607 4.470 -0.020 0.000 0.259 307 S C 1.123 175.706 174.600 -0.028 0.000 1.301 307 S CA -0.478 57.753 58.200 0.052 0.000 0.984 307 S CB 1.382 64.580 63.200 -0.003 0.000 0.954 307 S HN 0.745 nan 8.310 nan 0.000 0.572 308 K N 0.249 120.513 120.400 -0.227 0.000 2.057 308 K HA -0.123 4.185 4.320 -0.020 0.000 0.206 308 K C 1.793 178.327 176.600 -0.110 0.000 1.050 308 K CA 1.395 57.381 56.287 -0.500 0.000 0.935 308 K CB -0.261 31.908 32.500 -0.552 0.000 0.715 308 K HN 0.627 nan 8.250 nan 0.000 0.439 309 E N 0.226 120.367 120.200 -0.099 0.000 2.085 309 E HA -0.145 4.193 4.350 -0.020 0.000 0.194 309 E C 1.998 178.617 176.600 0.031 0.000 0.994 309 E CA 1.509 57.871 56.400 -0.063 0.000 0.801 309 E CB -0.525 29.114 29.700 -0.101 0.000 0.743 309 E HN 0.350 nan 8.360 nan 0.000 0.453 310 T N 1.093 115.652 114.554 0.010 0.000 2.867 310 T HA -0.055 4.283 4.350 -0.020 0.000 0.268 310 T C 1.875 176.629 174.700 0.091 0.000 1.057 310 T CA 1.189 63.296 62.100 0.011 0.000 1.136 310 T CB -0.117 68.688 68.868 -0.106 0.000 0.874 310 T HN 0.272 nan 8.240 nan 0.000 0.466 311 A N 0.303 123.208 122.820 0.142 0.000 1.873 311 A HA -0.041 4.268 4.320 -0.020 0.000 0.215 311 A C 1.993 179.717 177.584 0.234 0.000 1.186 311 A CA 1.201 53.401 52.037 0.272 0.000 0.616 311 A CB -0.999 18.205 19.000 0.341 0.000 0.823 311 A HN 0.518 nan 8.150 nan 0.000 0.442 312 Y N 1.172 121.509 120.300 0.062 0.000 2.070 312 Y HA -0.277 4.259 4.550 -0.022 0.000 0.280 312 Y C 3.305 179.280 175.900 0.126 0.000 1.148 312 Y CA 2.420 60.545 58.100 0.043 0.000 1.125 312 Y CB -0.275 38.066 38.460 -0.199 0.000 0.975 312 Y HN 0.492 nan 8.280 nan 0.000 0.492 313 S N -0.593 115.253 115.700 0.243 0.000 2.402 313 S HA -0.200 4.258 4.470 -0.020 0.000 0.229 313 S C 1.837 176.553 174.600 0.194 0.000 1.021 313 S CA 1.415 59.731 58.200 0.193 0.000 0.974 313 S CB -0.322 62.955 63.200 0.130 0.000 0.800 313 S HN 0.458 nan 8.310 nan 0.000 0.484 314 E N 2.291 122.614 120.200 0.205 0.000 2.158 314 E HA -0.062 4.276 4.350 -0.020 0.000 0.191 314 E C 2.121 178.826 176.600 0.174 0.000 0.982 314 E CA 1.318 57.850 56.400 0.221 0.000 0.823 314 E CB -0.466 29.427 29.700 0.322 0.000 0.766 314 E HN 0.729 nan 8.360 nan 0.000 0.468 315 S N -0.754 115.052 115.700 0.177 0.000 2.383 315 S HA -0.118 4.341 4.470 -0.020 0.000 0.227 315 S C 2.087 176.755 174.600 0.113 0.000 1.026 315 S CA 1.125 59.399 58.200 0.123 0.000 0.981 315 S CB -0.613 62.663 63.200 0.128 0.000 0.818 315 S HN 0.121 nan 8.310 nan 0.000 0.472 316 V N 2.364 122.382 119.914 0.174 0.000 2.343 316 V HA -0.153 3.955 4.120 -0.020 0.000 0.247 316 V C 2.672 178.825 176.094 0.098 0.000 1.051 316 V CA 2.035 64.423 62.300 0.147 0.000 1.036 316 V CB -0.710 31.247 31.823 0.224 0.000 0.654 316 V HN 0.509 nan 8.190 nan 0.000 0.451 317 K N -0.108 120.355 120.400 0.106 0.000 2.057 317 K HA -0.092 4.217 4.320 -0.020 0.000 0.207 317 K C 2.061 178.692 176.600 0.051 0.000 1.049 317 K CA 1.295 57.628 56.287 0.077 0.000 0.931 317 K CB -0.287 32.266 32.500 0.088 0.000 0.714 317 K HN 0.365 nan 8.250 nan 0.000 0.440 318 L N 0.605 121.857 121.223 0.049 0.000 2.141 318 L HA -0.147 4.181 4.340 -0.020 0.000 0.209 318 L C 2.342 179.220 176.870 0.014 0.000 1.094 318 L CA 0.353 55.206 54.840 0.022 0.000 0.763 318 L CB -0.350 41.717 42.059 0.012 0.000 0.908 318 L HN 0.152 nan 8.230 nan 0.000 0.437 319 L N -0.366 120.868 121.223 0.017 0.000 2.072 319 L HA -0.178 4.150 4.340 -0.020 0.000 0.205 319 L C 2.505 179.378 176.870 0.006 0.000 1.079 319 L CA 1.681 56.522 54.840 0.001 0.000 0.752 319 L CB -0.515 41.536 42.059 -0.013 0.000 0.906 319 L HN 0.214 nan 8.230 nan 0.000 0.436 320 Q N -0.409 119.402 119.800 0.019 0.000 2.084 320 Q HA -0.278 4.050 4.340 -0.020 0.000 0.202 320 Q C 2.265 178.273 176.000 0.013 0.000 0.978 320 Q CA 2.024 57.839 55.803 0.019 0.000 0.844 320 Q CB -0.220 28.536 28.738 0.031 0.000 0.898 320 Q HN 0.508 nan 8.270 nan 0.000 0.426 321 K N 0.879 121.287 120.400 0.013 0.000 2.032 321 K HA -0.182 4.126 4.320 -0.020 0.000 0.209 321 K C 1.936 178.537 176.600 0.003 0.000 1.048 321 K CA 1.290 57.582 56.287 0.007 0.000 0.927 321 K CB -0.108 32.395 32.500 0.005 0.000 0.712 321 K HN 0.159 nan 8.250 nan 0.000 0.441 322 I N 0.823 121.393 120.570 0.001 0.000 2.179 322 I HA -0.290 3.868 4.170 -0.020 0.000 0.242 322 I C 2.089 178.203 176.117 -0.004 0.000 1.088 322 I CA 0.648 61.946 61.300 -0.004 0.000 1.357 322 I CB -0.253 37.742 38.000 -0.007 0.000 1.051 322 I HN 0.182 nan 8.210 nan 0.000 0.409 323 L N 0.741 121.962 121.223 -0.003 0.000 2.042 323 L HA -0.214 4.114 4.340 -0.020 0.000 0.210 323 L C 2.483 179.353 176.870 -0.000 0.000 1.076 323 L CA 1.849 56.687 54.840 -0.003 0.000 0.749 323 L CB -1.082 40.976 42.059 -0.000 0.000 0.893 323 L HN 0.297 nan 8.230 nan 0.000 0.432 324 E N -0.779 119.423 120.200 0.002 0.000 2.106 324 E HA -0.205 4.133 4.350 -0.020 0.000 0.192 324 E C 1.816 178.417 176.600 0.001 0.000 0.984 324 E CA 1.227 57.629 56.400 0.003 0.000 0.806 324 E CB -0.104 29.599 29.700 0.005 0.000 0.750 324 E HN 0.561 nan 8.360 nan 0.000 0.458 325 E N 0.166 120.366 120.200 -0.001 0.000 2.442 325 E HA -0.003 4.336 4.350 -0.020 0.000 0.195 325 E C -0.056 176.542 176.600 -0.004 0.000 1.030 325 E CA 0.135 56.533 56.400 -0.002 0.000 0.869 325 E CB 0.465 30.163 29.700 -0.003 0.000 0.857 325 E HN 0.011 nan 8.360 nan 0.000 0.505 326 D N -0.848 119.550 120.400 -0.005 0.000 2.863 326 D HA 0.130 4.758 4.640 -0.020 0.000 0.245 326 D C 0.094 176.390 176.300 -0.006 0.000 1.211 326 D CA 0.080 54.076 54.000 -0.006 0.000 0.888 326 D CB 1.458 42.253 40.800 -0.009 0.000 1.483 326 D HN 0.017 nan 8.370 nan 0.000 0.533 327 E N 3.182 123.379 120.200 -0.006 0.000 2.478 327 E HA 0.048 4.386 4.350 -0.020 0.000 0.194 327 E C 0.905 177.501 176.600 -0.007 0.000 1.045 327 E CA 0.218 56.615 56.400 -0.005 0.000 0.868 327 E CB -0.072 29.626 29.700 -0.004 0.000 0.885 327 E HN 0.406 nan 8.360 nan 0.000 0.505 328 R N 0.582 121.077 120.500 -0.009 0.000 2.679 328 R HA 0.363 4.691 4.340 -0.020 0.000 0.269 328 R C 0.040 176.332 176.300 -0.013 0.000 1.076 328 R CA -0.320 55.773 56.100 -0.010 0.000 1.160 328 R CB 0.680 30.973 30.300 -0.012 0.000 1.054 328 R HN 0.156 nan 8.270 nan 0.000 0.507 329 K N 1.441 121.832 120.400 -0.015 0.000 2.202 329 K HA 0.209 4.517 4.320 -0.020 0.000 0.264 329 K C 0.031 176.614 176.600 -0.029 0.000 1.010 329 K CA -0.413 55.862 56.287 -0.020 0.000 0.940 329 K CB 0.532 33.022 32.500 -0.017 0.000 0.983 329 K HN 0.241 nan 8.250 nan 0.000 0.475 330 I N 2.260 122.806 120.570 -0.040 0.000 2.428 330 I HA 0.180 4.338 4.170 -0.020 0.000 0.296 330 I C 1.310 177.381 176.117 -0.077 0.000 0.985 330 I CA 0.087 61.353 61.300 -0.056 0.000 1.260 330 I CB 1.354 39.315 38.000 -0.064 0.000 1.389 330 I HN 0.756 nan 8.210 nan 0.000 0.484 331 R N 4.312 124.764 120.500 -0.079 0.000 2.225 331 R HA 0.275 4.603 4.340 -0.020 0.000 0.194 331 R C 0.004 176.226 176.300 -0.131 0.000 0.949 331 R CA 0.212 56.256 56.100 -0.093 0.000 1.088 331 R CB 0.820 31.086 30.300 -0.058 0.000 1.106 331 R HN 0.560 nan 8.270 nan 0.000 0.566 332 R N 0.546 120.982 120.500 -0.106 0.000 2.628 332 R HA 0.397 4.725 4.340 -0.020 0.000 0.288 332 R C -1.459 174.788 176.300 -0.088 0.000 0.980 332 R CA -0.857 55.179 56.100 -0.106 0.000 0.891 332 R CB 2.213 32.475 30.300 -0.063 0.000 1.188 332 R HN 0.009 nan 8.270 nan 0.000 0.450 333 I N 0.183 120.702 120.570 -0.086 0.000 2.730 333 I HA 0.749 4.907 4.170 -0.020 0.000 0.298 333 I C -0.687 175.423 176.117 -0.011 0.000 1.089 333 I CA -0.223 61.047 61.300 -0.051 0.000 1.041 333 I CB 2.418 40.382 38.000 -0.060 0.000 1.235 333 I HN 0.777 nan 8.210 nan 0.000 0.423 334 G N 4.448 113.246 108.800 -0.004 0.000 2.600 334 G HA2 0.618 4.566 3.960 -0.020 0.000 0.293 334 G HA3 0.618 4.566 3.960 -0.020 0.000 0.293 334 G C -2.260 172.642 174.900 0.003 0.000 1.408 334 G CA -0.401 44.711 45.100 0.019 0.000 0.782 334 G HN 0.858 nan 8.290 nan 0.000 0.482 335 V N -0.500 119.422 119.914 0.013 0.000 2.888 335 V HA 0.913 5.021 4.120 -0.020 0.000 0.309 335 V C -0.944 175.099 176.094 -0.086 0.000 1.114 335 V CA -0.967 61.289 62.300 -0.072 0.000 0.940 335 V CB 2.059 33.829 31.823 -0.089 0.000 1.021 335 V HN 1.074 nan 8.190 nan 0.000 0.426 336 R N 4.494 124.877 120.500 -0.195 0.000 2.561 336 R HA 0.676 5.004 4.340 -0.020 0.000 0.297 336 R C -2.102 174.059 176.300 -0.231 0.000 0.969 336 R CA -0.411 55.637 56.100 -0.087 0.000 0.879 336 R CB 1.689 31.986 30.300 -0.005 0.000 1.178 336 R HN 0.587 nan 8.270 nan 0.000 0.445 337 F N 2.434 122.481 119.950 0.160 0.000 2.469 337 F HA 0.539 5.056 4.527 -0.017 0.000 0.332 337 F C 0.428 176.310 175.800 0.137 0.000 1.103 337 F CA -0.159 57.946 58.000 0.175 0.000 0.979 337 F CB 2.269 41.366 39.000 0.161 0.000 1.137 337 F HN 0.734 nan 8.300 nan 0.000 0.463 338 S N 0.411 116.211 115.700 0.166 0.000 2.903 338 S HA 0.601 5.059 4.470 -0.020 0.000 0.314 338 S C -1.031 173.366 174.600 -0.340 0.000 1.177 338 S CA -1.309 56.717 58.200 -0.290 0.000 0.859 338 S CB 1.266 64.369 63.200 -0.162 0.000 1.265 338 S HN 0.577 nan 8.310 nan 0.000 0.584 339 K N 0.603 120.735 120.400 -0.448 0.000 4.007 339 K HA -0.133 4.175 4.320 -0.020 0.000 0.279 339 K C -1.210 175.348 176.600 -0.069 0.000 0.919 339 K CA 0.269 56.427 56.287 -0.214 0.000 0.800 339 K CB -1.848 30.623 32.500 -0.049 0.000 1.572 339 K HN 0.384 nan 8.250 nan 0.000 0.443 340 F N 1.560 121.537 119.950 0.045 0.000 2.418 340 F HA 0.226 4.748 4.527 -0.008 0.000 0.341 340 F C 1.828 177.643 175.800 0.026 0.000 1.120 340 F CA -1.238 56.779 58.000 0.028 0.000 1.232 340 F CB 0.214 39.221 39.000 0.012 0.000 1.175 340 F HN 0.053 nan 8.300 nan 0.000 0.569 341 I N 0.000 120.707 120.570 0.229 0.000 2.984 341 I HA 0.000 4.158 4.170 -0.020 0.000 0.288 341 I CA 0.000 61.379 61.300 0.131 0.000 1.566 341 I CB 0.000 38.056 38.000 0.092 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494