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 2w9b_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 KARYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 4.629 125.240 120.570 0.068 0.000 2.586 2 I HA 0.612 4.784 4.170 0.003 0.000 0.288 2 I C -1.615 174.578 176.117 0.127 0.000 1.147 2 I CA -0.281 61.082 61.300 0.105 0.000 1.047 2 I CB 2.196 40.248 38.000 0.087 0.000 1.244 2 I HN 0.494 nan 8.210 nan 0.000 0.429 3 V N 7.075 127.089 119.914 0.167 0.000 2.459 3 V HA 0.587 4.709 4.120 0.003 0.000 0.295 3 V C -0.509 175.723 176.094 0.229 0.000 1.029 3 V CA -0.781 61.635 62.300 0.194 0.000 0.874 3 V CB 1.453 33.398 31.823 0.204 0.000 0.985 3 V HN 0.594 nan 8.190 nan 0.000 0.438 4 L N 5.265 126.617 121.223 0.215 0.000 2.313 4 L HA 0.715 5.057 4.340 0.003 0.000 0.283 4 L C -0.835 176.174 176.870 0.232 0.000 1.013 4 L CA -0.243 54.712 54.840 0.192 0.000 0.816 4 L CB 1.371 43.492 42.059 0.104 0.000 1.236 4 L HN 0.695 nan 8.230 nan 0.000 0.419 5 F N 5.552 125.528 119.950 0.043 0.000 2.538 5 F HA 0.851 5.380 4.527 0.003 0.000 0.325 5 F C -1.401 174.328 175.800 -0.118 0.000 1.066 5 F CA -0.689 57.263 58.000 -0.081 0.000 0.946 5 F CB 1.761 40.690 39.000 -0.118 0.000 1.199 5 F HN 0.142 nan 8.300 nan 0.000 0.473 6 V N 4.000 123.331 119.914 -0.971 0.000 2.623 6 V HA 0.322 4.444 4.120 0.003 0.000 0.304 6 V C -1.202 174.292 176.094 -1.000 0.000 1.054 6 V CA -0.605 61.271 62.300 -0.707 0.000 0.882 6 V CB 1.648 33.284 31.823 -0.312 0.000 1.002 6 V HN 0.873 nan 8.190 nan 0.000 0.424 7 D N 3.156 123.166 120.400 -0.650 0.000 2.392 7 D HA 0.597 5.239 4.640 0.003 0.000 0.246 7 D C -1.422 174.866 176.300 -0.021 0.000 1.013 7 D CA -0.426 53.311 54.000 -0.438 0.000 0.993 7 D CB 1.780 42.483 40.800 -0.161 0.000 1.219 7 D HN 0.147 nan 8.370 nan 0.000 0.538 8 F N 1.076 120.889 119.950 -0.229 0.000 2.496 8 F HA 0.267 4.795 4.527 0.003 0.000 0.341 8 F C -0.440 175.298 175.800 -0.103 0.000 1.134 8 F CA -1.190 56.702 58.000 -0.180 0.000 0.968 8 F CB 1.361 40.177 39.000 -0.307 0.000 1.205 8 F HN 0.207 nan 8.300 nan 0.000 0.436 9 D N 4.509 124.932 120.400 0.039 0.000 2.417 9 D HA -0.002 4.640 4.640 0.003 0.000 0.250 9 D C 0.338 176.404 176.300 -0.389 0.000 1.166 9 D CA 0.251 54.274 54.000 0.038 0.000 0.881 9 D CB 0.199 41.091 40.800 0.154 0.000 1.164 9 D HN 0.632 nan 8.370 nan 0.000 0.467 10 Y N 0.327 120.712 120.300 0.141 0.000 2.980 10 Y HA -0.359 4.193 4.550 0.003 0.000 0.214 10 Y C 0.862 176.796 175.900 0.057 0.000 1.147 10 Y CA -0.595 57.538 58.100 0.054 0.000 0.827 10 Y CB -2.267 36.216 38.460 0.038 0.000 1.149 10 Y HN 0.260 nan 8.280 nan 0.000 0.449 11 F N 1.881 121.667 119.950 -0.273 0.000 2.280 11 F HA -0.422 4.107 4.527 0.003 0.000 0.302 11 F C 2.302 177.940 175.800 -0.270 0.000 1.247 11 F CA 2.172 60.010 58.000 -0.271 0.000 1.277 11 F CB -1.198 37.682 39.000 -0.200 0.000 0.903 11 F HN 0.384 nan 8.300 nan 0.000 0.576 12 Y N 0.311 120.366 120.300 -0.407 0.000 2.170 12 Y HA -0.361 4.191 4.550 0.004 0.000 0.274 12 Y C 2.593 178.183 175.900 -0.515 0.000 1.253 12 Y CA 1.281 58.876 58.100 -0.840 0.000 1.133 12 Y CB -2.121 35.975 38.460 -0.605 0.000 0.941 12 Y HN 0.287 nan 8.280 nan 0.000 0.518 13 A N -0.432 122.392 122.820 0.007 0.000 1.902 13 A HA -0.234 4.088 4.320 0.003 0.000 0.217 13 A C 2.280 179.896 177.584 0.054 0.000 1.181 13 A CA 1.821 53.938 52.037 0.132 0.000 0.623 13 A CB -0.676 18.591 19.000 0.446 0.000 0.818 13 A HN 0.570 nan 8.150 nan 0.000 0.443 14 Q N -0.651 119.077 119.800 -0.120 0.000 1.994 14 Q HA -0.084 4.258 4.340 0.003 0.000 0.198 14 Q C 2.252 178.137 176.000 -0.192 0.000 0.976 14 Q CA 1.473 57.160 55.803 -0.192 0.000 0.828 14 Q CB -0.386 28.092 28.738 -0.434 0.000 0.894 14 Q HN 0.439 nan 8.270 nan 0.000 0.432 15 V N 2.039 121.749 119.914 -0.339 0.000 2.222 15 V HA -0.333 3.789 4.120 0.003 0.000 0.252 15 V C 2.103 178.167 176.094 -0.050 0.000 1.060 15 V CA 2.149 64.312 62.300 -0.229 0.000 1.027 15 V CB -0.655 31.056 31.823 -0.186 0.000 0.644 15 V HN 0.435 nan 8.190 nan 0.000 0.448 16 E N -0.364 119.842 120.200 0.009 0.000 2.284 16 E HA -0.266 4.086 4.350 0.003 0.000 0.200 16 E C 1.851 178.466 176.600 0.026 0.000 1.008 16 E CA 1.352 57.786 56.400 0.057 0.000 0.829 16 E CB -0.241 29.515 29.700 0.094 0.000 0.744 16 E HN 0.731 nan 8.360 nan 0.000 0.491 17 E N -0.053 120.153 120.200 0.009 0.000 2.465 17 E HA 0.026 4.378 4.350 0.003 0.000 0.191 17 E C 1.431 178.033 176.600 0.004 0.000 1.053 17 E CA -0.137 56.276 56.400 0.022 0.000 0.869 17 E CB 0.668 30.399 29.700 0.052 0.000 0.977 17 E HN 0.009 nan 8.360 nan 0.000 0.483 18 V N 0.146 120.053 119.914 -0.012 0.000 3.212 18 V HA -0.067 4.055 4.120 0.003 0.000 0.244 18 V C 1.546 177.638 176.094 -0.004 0.000 1.151 18 V CA 0.514 62.804 62.300 -0.016 0.000 1.119 18 V CB 0.252 32.053 31.823 -0.037 0.000 0.838 18 V HN 0.195 nan 8.190 nan 0.000 0.470 19 L N 0.604 121.830 121.223 0.005 0.000 2.313 19 L HA 0.169 4.511 4.340 0.003 0.000 0.214 19 L C 0.958 177.835 176.870 0.012 0.000 1.119 19 L CA 1.339 56.186 54.840 0.010 0.000 0.809 19 L CB -0.370 41.700 42.059 0.018 0.000 0.933 19 L HN 0.370 nan 8.230 nan 0.000 0.449 20 N N -1.071 117.637 118.700 0.015 0.000 2.685 20 N HA 0.202 4.944 4.740 0.003 0.000 0.252 20 N C -2.394 173.125 175.510 0.016 0.000 1.261 20 N CA -1.379 51.680 53.050 0.015 0.000 0.768 20 N CB 1.346 39.844 38.487 0.019 0.000 1.304 20 N HN -0.208 nan 8.380 nan 0.000 0.536 21 P HA -0.030 nan 4.420 nan 0.000 0.239 21 P C 1.201 178.511 177.300 0.017 0.000 1.184 21 P CA 0.640 63.748 63.100 0.015 0.000 0.760 21 P CB 0.234 31.941 31.700 0.011 0.000 0.884 22 S N -0.610 115.099 115.700 0.015 0.000 2.474 22 S HA -0.084 4.388 4.470 0.003 0.000 0.235 22 S C 1.752 176.362 174.600 0.017 0.000 0.997 22 S CA 0.642 58.850 58.200 0.015 0.000 0.949 22 S CB -1.293 61.914 63.200 0.013 0.000 0.766 22 S HN 0.100 nan 8.310 nan 0.000 0.517 23 L N 0.283 121.518 121.223 0.021 0.000 2.141 23 L HA 0.070 4.412 4.340 0.003 0.000 0.209 23 L C 1.620 178.508 176.870 0.031 0.000 1.094 23 L CA 0.849 55.703 54.840 0.024 0.000 0.763 23 L CB -0.675 41.402 42.059 0.029 0.000 0.908 23 L HN 0.319 nan 8.230 nan 0.000 0.437 24 K N 0.045 120.466 120.400 0.035 0.000 2.355 24 K HA 0.224 4.546 4.320 0.003 0.000 0.270 24 K C 1.110 177.731 176.600 0.035 0.000 1.003 24 K CA 0.905 57.218 56.287 0.043 0.000 0.957 24 K CB 0.718 33.241 32.500 0.039 0.000 0.939 24 K HN 0.187 nan 8.250 nan 0.000 0.482 25 G N 2.715 111.539 108.800 0.040 0.000 2.417 25 G HA2 -0.341 3.621 3.960 0.003 0.000 0.233 25 G HA3 -0.341 3.621 3.960 0.003 0.000 0.233 25 G C -0.224 174.697 174.900 0.036 0.000 1.103 25 G CA 0.760 45.880 45.100 0.034 0.000 0.647 25 G HN 0.728 nan 8.290 nan 0.000 0.512 26 K N 1.011 121.427 120.400 0.028 0.000 2.211 26 K HA 0.709 5.031 4.320 0.003 0.000 0.237 26 K C -3.039 173.564 176.600 0.005 0.000 1.002 26 K CA -2.117 54.179 56.287 0.015 0.000 0.885 26 K CB 1.884 34.386 32.500 0.002 0.000 1.136 26 K HN 0.055 nan 8.250 nan 0.000 0.448 27 P HA -0.022 nan 4.420 nan 0.000 0.264 27 P C -1.246 176.004 177.300 -0.084 0.000 1.193 27 P CA -0.141 62.926 63.100 -0.054 0.000 0.763 27 P CB 0.634 32.269 31.700 -0.109 0.000 0.810 28 V N 3.971 123.834 119.914 -0.085 0.000 2.733 28 V HA 0.417 4.539 4.120 0.003 0.000 0.306 28 V C -0.162 175.860 176.094 -0.121 0.000 1.084 28 V CA -0.808 61.434 62.300 -0.097 0.000 0.905 28 V CB 2.393 34.210 31.823 -0.010 0.000 1.010 28 V HN 0.377 nan 8.190 nan 0.000 0.424 29 V N 2.222 122.019 119.914 -0.196 0.000 2.380 29 V HA 0.603 4.725 4.120 0.003 0.000 0.272 29 V C -0.410 175.671 176.094 -0.022 0.000 1.011 29 V CA -0.604 61.600 62.300 -0.160 0.000 0.826 29 V CB 1.182 32.786 31.823 -0.365 0.000 1.040 29 V HN 0.526 nan 8.190 nan 0.000 0.441 30 V N 4.826 124.767 119.914 0.045 0.000 2.479 30 V HA 0.372 4.494 4.120 0.003 0.000 0.281 30 V C 0.747 176.892 176.094 0.085 0.000 1.031 30 V CA 0.175 62.532 62.300 0.096 0.000 1.038 30 V CB 0.070 31.950 31.823 0.094 0.000 0.981 30 V HN 1.098 nan 8.190 nan 0.000 0.478 31 C N 3.994 123.352 119.300 0.096 0.000 2.973 31 C HA 0.851 5.313 4.460 0.003 0.000 0.329 31 C C -0.134 174.820 174.990 -0.060 0.000 1.327 31 C CA -1.022 57.961 59.018 -0.058 0.000 1.632 31 C CB 1.358 28.914 27.740 -0.307 0.000 2.098 31 C HN 0.572 nan 8.230 nan 0.000 0.469 32 V N 0.571 120.386 119.914 -0.165 0.000 2.313 32 V HA 0.409 4.531 4.120 0.003 0.000 0.278 32 V C -0.908 175.064 176.094 -0.203 0.000 1.017 32 V CA -0.073 62.180 62.300 -0.078 0.000 0.823 32 V CB -0.238 31.565 31.823 -0.033 0.000 1.010 32 V HN 0.671 nan 8.190 nan 0.000 0.443 33 F N 2.140 122.086 119.950 -0.008 0.000 2.420 33 F HA 0.498 5.026 4.527 0.002 0.000 0.352 33 F C 1.299 177.062 175.800 -0.062 0.000 1.108 33 F CA 0.478 58.455 58.000 -0.039 0.000 1.162 33 F CB 1.389 40.377 39.000 -0.021 0.000 1.118 33 F HN 0.492 nan 8.300 nan 0.000 0.510 34 S N 1.448 117.151 115.700 0.005 0.000 2.546 34 S HA 0.468 4.940 4.470 0.003 0.000 0.265 34 S C 1.280 175.854 174.600 -0.042 0.000 1.190 34 S CA -0.032 58.132 58.200 -0.060 0.000 1.014 34 S CB 0.785 63.883 63.200 -0.170 0.000 1.087 34 S HN 0.844 nan 8.310 nan 0.000 0.525 35 G N -0.694 108.057 108.800 -0.082 0.000 2.739 35 G HA2 0.076 4.037 3.960 0.003 0.000 0.200 35 G HA3 0.076 4.037 3.960 0.003 0.000 0.200 35 G C 1.033 175.884 174.900 -0.083 0.000 1.069 35 G CA -0.173 44.899 45.100 -0.046 0.000 0.768 35 G HN 0.363 nan 8.290 nan 0.000 0.565 36 R N 0.592 121.008 120.500 -0.140 0.000 2.487 36 R HA -0.222 4.120 4.340 0.003 0.000 0.192 36 R C 0.755 177.014 176.300 -0.067 0.000 0.995 36 R CA 1.935 57.949 56.100 -0.144 0.000 0.645 36 R CB -1.587 28.533 30.300 -0.301 0.000 0.840 36 R HN 0.485 nan 8.270 nan 0.000 0.351 37 F N 0.249 120.213 119.950 0.022 0.000 2.507 37 F HA 0.443 4.971 4.527 0.002 0.000 0.327 37 F C 0.154 175.977 175.800 0.039 0.000 1.068 37 F CA -1.883 56.131 58.000 0.023 0.000 0.965 37 F CB 0.443 39.451 39.000 0.012 0.000 1.192 37 F HN 0.011 nan 8.300 nan 0.000 0.476 38 E N 1.712 122.041 120.200 0.215 0.000 2.900 38 E HA -0.103 4.249 4.350 0.003 0.000 0.259 38 E C -0.253 176.466 176.600 0.198 0.000 0.918 38 E CA 1.002 57.490 56.400 0.147 0.000 0.960 38 E CB -0.455 29.311 29.700 0.109 0.000 0.908 38 E HN 0.628 nan 8.360 nan 0.000 0.511 39 D N 2.438 122.948 120.400 0.183 0.000 2.737 39 D HA -0.202 4.439 4.640 0.003 0.000 0.238 39 D C -1.135 175.257 176.300 0.154 0.000 1.157 39 D CA 1.084 55.254 54.000 0.283 0.000 0.694 39 D CB -0.965 39.956 40.800 0.202 0.000 1.021 39 D HN 0.277 nan 8.370 nan 0.000 0.420 40 S N -0.468 115.201 115.700 -0.052 0.000 2.475 40 S HA 0.779 5.251 4.470 0.003 0.000 0.298 40 S C 0.349 174.770 174.600 -0.297 0.000 1.119 40 S CA 0.585 58.480 58.200 -0.508 0.000 1.085 40 S CB 1.976 64.609 63.200 -0.945 0.000 1.028 40 S HN 0.731 nan 8.310 nan 0.000 0.489 41 G N 1.779 110.409 108.800 -0.283 0.000 2.352 41 G HA2 0.520 4.482 3.960 0.003 0.000 0.283 41 G HA3 0.520 4.482 3.960 0.003 0.000 0.283 41 G C -1.343 173.442 174.900 -0.192 0.000 1.308 41 G CA -0.129 44.818 45.100 -0.256 0.000 0.892 41 G HN 1.329 nan 8.290 nan 0.000 0.504 42 A N -0.998 121.707 122.820 -0.191 0.000 2.435 42 A HA 0.854 5.176 4.320 0.003 0.000 0.304 42 A C 0.049 177.568 177.584 -0.108 0.000 1.064 42 A CA -0.326 51.645 52.037 -0.110 0.000 0.727 42 A CB 1.699 20.661 19.000 -0.063 0.000 1.284 42 A HN 1.825 nan 8.150 nan 0.000 0.415 43 V N 0.849 120.733 119.914 -0.050 0.000 3.032 43 V HA 0.293 4.415 4.120 0.003 0.000 0.307 43 V C 1.378 177.476 176.094 0.006 0.000 1.097 43 V CA 1.295 63.586 62.300 -0.015 0.000 1.191 43 V CB 1.203 33.036 31.823 0.018 0.000 0.964 43 V HN 1.286 nan 8.190 nan 0.000 0.494 44 A N 2.651 125.498 122.820 0.045 0.000 2.066 44 A HA 0.480 4.802 4.320 0.003 0.000 0.198 44 A C 0.708 178.405 177.584 0.187 0.000 1.405 44 A CA 0.492 52.601 52.037 0.120 0.000 0.973 44 A CB 0.661 19.747 19.000 0.143 0.000 1.026 44 A HN 0.761 nan 8.150 nan 0.000 0.474 45 T N -0.749 113.900 114.554 0.158 0.000 2.957 45 T HA 0.618 4.970 4.350 0.003 0.000 0.336 45 T C -1.194 173.547 174.700 0.069 0.000 1.462 45 T CA 0.173 62.348 62.100 0.125 0.000 1.073 45 T CB 1.649 70.639 68.868 0.202 0.000 1.319 45 T HN 1.044 nan 8.240 nan 0.000 0.485 46 A N 2.430 125.258 122.820 0.014 0.000 2.515 46 A HA 0.829 5.151 4.320 0.003 0.000 0.298 46 A C -0.262 177.252 177.584 -0.117 0.000 1.059 46 A CA -1.071 50.946 52.037 -0.034 0.000 0.698 46 A CB 1.071 20.031 19.000 -0.066 0.000 1.289 46 A HN 0.917 nan 8.150 nan 0.000 0.404 47 N N -0.058 118.564 118.700 -0.129 0.000 2.327 47 N HA 0.250 4.992 4.740 0.003 0.000 0.257 47 N C 0.346 175.643 175.510 -0.355 0.000 1.281 47 N CA 0.011 52.822 53.050 -0.399 0.000 0.942 47 N CB -0.105 38.268 38.487 -0.190 0.000 1.199 47 N HN 0.595 nan 8.380 nan 0.000 0.532 48 Y N -1.176 118.862 120.300 -0.437 0.000 2.352 48 Y HA -0.101 4.451 4.550 0.003 0.000 0.292 48 Y C 1.806 177.661 175.900 -0.074 0.000 1.136 48 Y CA 0.759 58.732 58.100 -0.212 0.000 1.227 48 Y CB -0.132 38.210 38.460 -0.198 0.000 0.991 48 Y HN 0.503 nan 8.280 nan 0.000 0.545 49 E N 0.274 120.540 120.200 0.110 0.000 2.331 49 E HA -0.178 4.174 4.350 0.003 0.000 0.199 49 E C 1.857 178.579 176.600 0.203 0.000 1.008 49 E CA 1.088 57.588 56.400 0.168 0.000 0.843 49 E CB -0.465 29.293 29.700 0.097 0.000 0.761 49 E HN 0.562 nan 8.360 nan 0.000 0.507 50 A N 1.145 124.009 122.820 0.074 0.000 1.969 50 A HA 0.093 4.415 4.320 0.003 0.000 0.205 50 A C 2.162 179.778 177.584 0.053 0.000 1.364 50 A CA 0.214 52.283 52.037 0.053 0.000 0.756 50 A CB -0.014 18.954 19.000 -0.053 0.000 0.988 50 A HN 0.019 nan 8.150 nan 0.000 0.490 51 R N 1.012 121.462 120.500 -0.082 0.000 2.096 51 R HA -0.201 4.141 4.340 0.003 0.000 0.240 51 R C 2.119 178.396 176.300 -0.037 0.000 1.139 51 R CA 1.815 57.840 56.100 -0.124 0.000 0.952 51 R CB -0.630 29.470 30.300 -0.334 0.000 0.854 51 R HN 0.727 nan 8.270 nan 0.000 0.436 52 K N 0.141 120.532 120.400 -0.016 0.000 2.442 52 K HA -0.141 4.181 4.320 0.003 0.000 0.200 52 K C 0.698 177.192 176.600 -0.177 0.000 1.045 52 K CA 1.532 57.766 56.287 -0.087 0.000 0.937 52 K CB -0.104 32.315 32.500 -0.135 0.000 0.757 52 K HN 0.156 nan 8.250 nan 0.000 0.474 53 F N -0.550 119.388 119.950 -0.021 0.000 2.688 53 F HA 0.361 4.890 4.527 0.003 0.000 0.310 53 F C 1.271 177.065 175.800 -0.008 0.000 1.098 53 F CA -0.050 57.945 58.000 -0.008 0.000 1.228 53 F CB 1.773 40.773 39.000 -0.000 0.000 1.042 53 F HN 0.260 nan 8.300 nan 0.000 0.557 54 G N -0.069 108.808 108.800 0.129 0.000 2.229 54 G HA2 -0.190 3.772 3.960 0.003 0.000 0.189 54 G HA3 -0.190 3.772 3.960 0.003 0.000 0.189 54 G C -0.235 174.694 174.900 0.048 0.000 1.000 54 G CA -0.307 44.832 45.100 0.066 0.000 0.663 54 G HN 0.023 nan 8.290 nan 0.000 0.493 55 V N 2.171 122.120 119.914 0.058 0.000 2.427 55 V HA 0.588 4.710 4.120 0.003 0.000 0.268 55 V C 0.405 176.493 176.094 -0.009 0.000 1.046 55 V CA 0.664 62.983 62.300 0.033 0.000 0.970 55 V CB 0.826 32.673 31.823 0.041 0.000 1.001 55 V HN 0.653 nan 8.190 nan 0.000 0.476 56 K N 3.862 124.257 120.400 -0.008 0.000 2.509 56 K HA 0.874 5.196 4.320 0.003 0.000 0.266 56 K C -0.616 175.977 176.600 -0.010 0.000 0.987 56 K CA -0.895 55.375 56.287 -0.028 0.000 0.868 56 K CB 1.633 34.110 32.500 -0.038 0.000 1.421 56 K HN 0.552 nan 8.250 nan 0.000 0.444 57 A N 0.564 123.378 122.820 -0.010 0.000 2.548 57 A HA 0.433 4.755 4.320 0.003 0.000 0.247 57 A C 1.125 178.713 177.584 0.007 0.000 1.067 57 A CA 1.239 53.282 52.037 0.011 0.000 0.757 57 A CB -1.283 17.728 19.000 0.018 0.000 0.996 57 A HN 1.199 nan 8.150 nan 0.000 0.504 58 G N 1.770 110.575 108.800 0.009 0.000 3.180 58 G HA2 -0.112 3.850 3.960 0.003 0.000 0.197 58 G HA3 -0.112 3.850 3.960 0.003 0.000 0.197 58 G C 0.352 175.252 174.900 0.000 0.000 1.149 58 G CA -0.001 45.101 45.100 0.004 0.000 0.847 58 G HN 1.817 nan 8.290 nan 0.000 0.469 59 I N 1.308 121.880 120.570 0.004 0.000 2.662 59 I HA 0.696 4.868 4.170 0.003 0.000 0.291 59 I C -2.406 173.713 176.117 0.004 0.000 1.046 59 I CA -2.248 59.057 61.300 0.008 0.000 1.361 59 I CB 0.860 38.870 38.000 0.017 0.000 1.429 59 I HN -0.024 nan 8.210 nan 0.000 0.558 60 P HA 0.181 nan 4.420 nan 0.000 0.269 60 P C 0.447 177.751 177.300 0.006 0.000 1.209 60 P CA 0.113 63.219 63.100 0.010 0.000 0.776 60 P CB 0.672 32.398 31.700 0.042 0.000 0.876 61 I N 2.360 122.911 120.570 -0.032 0.000 2.315 61 I HA -0.206 3.966 4.170 0.003 0.000 0.248 61 I C 2.108 178.215 176.117 -0.017 0.000 1.117 61 I CA 1.394 62.664 61.300 -0.049 0.000 1.404 61 I CB -0.365 37.509 38.000 -0.210 0.000 1.071 61 I HN 0.223 nan 8.210 nan 0.000 0.419 62 V N -1.948 117.980 119.914 0.025 0.000 2.427 62 V HA -0.146 3.976 4.120 0.003 0.000 0.248 62 V C 1.903 178.007 176.094 0.017 0.000 1.051 62 V CA 1.431 63.748 62.300 0.029 0.000 1.048 62 V CB -0.769 31.109 31.823 0.090 0.000 0.666 62 V HN 0.226 nan 8.190 nan 0.000 0.456 63 E N 0.681 120.899 120.200 0.029 0.000 2.485 63 E HA 0.312 4.664 4.350 0.003 0.000 0.194 63 E C 1.713 178.339 176.600 0.042 0.000 1.098 63 E CA 0.807 57.223 56.400 0.027 0.000 0.878 63 E CB -0.035 29.680 29.700 0.026 0.000 0.939 63 E HN 0.774 nan 8.360 nan 0.000 0.503 64 A N -0.059 122.795 122.820 0.057 0.000 1.944 64 A HA 0.059 4.381 4.320 0.003 0.000 0.207 64 A C 1.799 179.451 177.584 0.112 0.000 1.265 64 A CA 0.348 52.451 52.037 0.111 0.000 0.712 64 A CB 0.058 19.178 19.000 0.200 0.000 0.915 64 A HN 0.053 nan 8.150 nan 0.000 0.470 65 K N -0.057 120.358 120.400 0.024 0.000 2.360 65 K HA -0.123 4.199 4.320 0.003 0.000 0.201 65 K C 1.836 178.436 176.600 0.001 0.000 1.046 65 K CA 1.308 57.561 56.287 -0.057 0.000 0.940 65 K CB -0.034 32.330 32.500 -0.227 0.000 0.748 65 K HN 0.309 nan 8.250 nan 0.000 0.465 66 K N 0.714 121.123 120.400 0.014 0.000 2.025 66 K HA -0.033 4.289 4.320 0.003 0.000 0.207 66 K C 1.668 178.285 176.600 0.027 0.000 1.049 66 K CA 1.220 57.517 56.287 0.016 0.000 0.933 66 K CB 0.087 32.597 32.500 0.017 0.000 0.714 66 K HN 0.076 nan 8.250 nan 0.000 0.438 67 I N -0.572 120.025 120.570 0.044 0.000 2.333 67 I HA -0.085 4.087 4.170 0.003 0.000 0.246 67 I C 0.510 176.636 176.117 0.014 0.000 1.106 67 I CA 0.755 62.082 61.300 0.045 0.000 1.411 67 I CB 0.180 38.221 38.000 0.068 0.000 1.082 67 I HN -0.027 nan 8.210 nan 0.000 0.420 68 L N 2.206 123.447 121.223 0.030 0.000 2.490 68 L HA 0.275 4.617 4.340 0.003 0.000 0.256 68 L C -1.737 175.194 176.870 0.101 0.000 1.089 68 L CA -1.112 53.718 54.840 -0.018 0.000 0.916 68 L CB 2.025 44.036 42.059 -0.079 0.000 1.188 68 L HN -0.155 nan 8.230 nan 0.000 0.476 69 P HA -0.084 nan 4.420 nan 0.000 0.221 69 P C 0.415 177.797 177.300 0.137 0.000 1.150 69 P CA 0.977 64.131 63.100 0.090 0.000 0.800 69 P CB 0.351 32.067 31.700 0.027 0.000 0.787 70 N N -0.045 118.706 118.700 0.085 0.000 2.295 70 N HA 0.188 4.930 4.740 0.003 0.000 0.221 70 N C 0.589 176.140 175.510 0.069 0.000 1.129 70 N CA -0.053 53.042 53.050 0.074 0.000 0.836 70 N CB 0.294 38.790 38.487 0.015 0.000 1.040 70 N HN 0.133 nan 8.380 nan 0.000 0.494 71 A N 0.188 123.077 122.820 0.115 0.000 2.327 71 A HA 0.362 4.684 4.320 0.003 0.000 0.255 71 A C 0.399 177.917 177.584 -0.111 0.000 1.099 71 A CA -0.230 51.749 52.037 -0.096 0.000 0.801 71 A CB 0.595 19.413 19.000 -0.303 0.000 1.062 71 A HN 0.019 nan 8.150 nan 0.000 0.496 72 V N 1.089 120.880 119.914 -0.206 0.000 2.385 72 V HA 0.190 4.312 4.120 0.003 0.000 0.269 72 V C -1.047 174.915 176.094 -0.221 0.000 1.043 72 V CA -0.027 62.223 62.300 -0.083 0.000 0.906 72 V CB -0.135 31.669 31.823 -0.031 0.000 0.995 72 V HN 0.628 nan 8.190 nan 0.000 0.467 73 Y N 5.948 126.305 120.300 0.095 0.000 2.425 73 Y HA 0.584 5.136 4.550 0.004 0.000 0.347 73 Y C 0.130 176.143 175.900 0.188 0.000 0.976 73 Y CA -0.356 57.846 58.100 0.170 0.000 1.190 73 Y CB 0.785 39.387 38.460 0.237 0.000 1.136 73 Y HN 0.475 nan 8.280 nan 0.000 0.517 74 L N 6.688 128.072 121.223 0.268 0.000 2.341 74 L HA 0.566 4.908 4.340 0.003 0.000 0.278 74 L C -2.406 174.656 176.870 0.321 0.000 1.005 74 L CA -2.424 52.557 54.840 0.235 0.000 0.818 74 L CB 1.961 44.102 42.059 0.138 0.000 1.259 74 L HN 0.363 nan 8.230 nan 0.000 0.418 75 P HA 0.016 nan 4.420 nan 0.000 0.272 75 P C -0.491 176.923 177.300 0.191 0.000 1.223 75 P CA -0.636 62.650 63.100 0.310 0.000 0.784 75 P CB 1.049 32.840 31.700 0.150 0.000 0.923 76 M N 3.749 123.448 119.600 0.165 0.000 2.474 76 M HA -0.019 4.463 4.480 0.003 0.000 0.352 76 M C 0.233 176.546 176.300 0.023 0.000 1.690 76 M CA 1.075 56.429 55.300 0.091 0.000 1.112 76 M CB -0.582 32.048 32.600 0.051 0.000 2.062 76 M HN 0.166 nan 8.290 nan 0.000 0.461 77 R N 4.071 124.543 120.500 -0.047 0.000 2.666 77 R HA 0.116 4.458 4.340 0.003 0.000 0.275 77 R C 0.697 176.403 176.300 -0.989 0.000 1.266 77 R CA -0.607 55.249 56.100 -0.408 0.000 1.401 77 R CB 0.493 30.573 30.300 -0.366 0.000 1.145 77 R HN 0.607 nan 8.270 nan 0.000 0.581 78 K N 2.077 122.227 120.400 -0.416 0.000 1.985 78 K HA -0.162 4.160 4.320 0.003 0.000 0.210 78 K C 1.050 177.510 176.600 -0.233 0.000 1.047 78 K CA 1.857 58.010 56.287 -0.223 0.000 0.932 78 K CB 0.229 32.708 32.500 -0.035 0.000 0.716 78 K HN 0.280 nan 8.250 nan 0.000 0.439 79 E N 0.029 120.127 120.200 -0.170 0.000 2.097 79 E HA -0.134 4.218 4.350 0.003 0.000 0.196 79 E C 1.999 178.527 176.600 -0.120 0.000 1.000 79 E CA 1.353 57.706 56.400 -0.080 0.000 0.804 79 E CB -0.510 29.168 29.700 -0.037 0.000 0.740 79 E HN 0.116 nan 8.360 nan 0.000 0.454 80 V N 0.487 120.217 119.914 -0.306 0.000 2.343 80 V HA -0.269 3.853 4.120 0.003 0.000 0.247 80 V C 1.759 177.748 176.094 -0.175 0.000 1.051 80 V CA 1.885 64.015 62.300 -0.283 0.000 1.036 80 V CB -0.799 30.782 31.823 -0.404 0.000 0.654 80 V HN 0.301 nan 8.190 nan 0.000 0.451 81 Y N -0.018 120.310 120.300 0.046 0.000 2.516 81 Y HA 0.007 4.559 4.550 0.003 0.000 0.291 81 Y C 2.456 178.576 175.900 0.368 0.000 1.131 81 Y CA 0.586 58.776 58.100 0.150 0.000 1.281 81 Y CB -0.868 37.698 38.460 0.177 0.000 1.013 81 Y HN 0.245 nan 8.280 nan 0.000 0.554 82 Q N 0.965 120.963 119.800 0.331 0.000 2.079 82 Q HA -0.180 4.162 4.340 0.003 0.000 0.200 82 Q C 2.115 178.256 176.000 0.235 0.000 0.974 82 Q CA 1.794 57.768 55.803 0.286 0.000 0.840 82 Q CB -0.185 28.648 28.738 0.159 0.000 0.898 82 Q HN 0.562 nan 8.270 nan 0.000 0.430 83 Q N -1.042 118.856 119.800 0.162 0.000 2.050 83 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 83 Q C 2.058 178.153 176.000 0.160 0.000 0.980 83 Q CA 1.800 57.676 55.803 0.122 0.000 0.840 83 Q CB 0.007 28.788 28.738 0.073 0.000 0.898 83 Q HN 0.299 nan 8.270 nan 0.000 0.424 84 V N 0.105 120.138 119.914 0.198 0.000 2.282 84 V HA -0.308 3.814 4.120 0.003 0.000 0.249 84 V C 2.271 178.558 176.094 0.322 0.000 1.057 84 V CA 2.011 64.445 62.300 0.223 0.000 1.032 84 V CB -0.863 31.117 31.823 0.262 0.000 0.645 84 V HN 0.396 nan 8.190 nan 0.000 0.447 85 S N -0.298 115.702 115.700 0.500 0.000 2.383 85 S HA -0.213 4.259 4.470 0.003 0.000 0.229 85 S C 2.122 176.869 174.600 0.245 0.000 1.030 85 S CA 2.126 60.589 58.200 0.439 0.000 1.002 85 S CB -0.278 63.096 63.200 0.290 0.000 0.829 85 S HN 0.679 nan 8.310 nan 0.000 0.467 86 S N 0.905 116.713 115.700 0.180 0.000 2.395 86 S HA 0.105 4.577 4.470 0.003 0.000 0.225 86 S C 1.865 176.525 174.600 0.100 0.000 1.027 86 S CA 0.306 58.574 58.200 0.113 0.000 0.965 86 S CB -0.306 62.946 63.200 0.087 0.000 0.812 86 S HN 0.473 nan 8.310 nan 0.000 0.482 87 R N 0.920 121.482 120.500 0.103 0.000 2.113 87 R HA -0.097 4.245 4.340 0.003 0.000 0.244 87 R C 1.944 178.293 176.300 0.083 0.000 1.142 87 R CA 1.604 57.752 56.100 0.080 0.000 0.953 87 R CB -0.472 29.873 30.300 0.074 0.000 0.860 87 R HN 0.427 nan 8.270 nan 0.000 0.438 88 I N 0.092 120.725 120.570 0.106 0.000 2.928 88 I HA -0.193 3.979 4.170 0.003 0.000 0.266 88 I C 2.066 178.258 176.117 0.126 0.000 1.234 88 I CA 0.375 61.736 61.300 0.103 0.000 1.483 88 I CB -0.208 37.842 38.000 0.082 0.000 1.097 88 I HN 0.179 nan 8.210 nan 0.000 0.455 89 M N 1.100 120.769 119.600 0.116 0.000 2.086 89 M HA -0.151 4.331 4.480 0.003 0.000 0.261 89 M C 2.031 178.375 176.300 0.073 0.000 1.067 89 M CA 1.701 57.047 55.300 0.077 0.000 1.116 89 M CB -1.323 31.302 32.600 0.042 0.000 1.348 89 M HN 0.366 nan 8.290 nan 0.000 0.407 90 N N 0.530 119.272 118.700 0.070 0.000 2.188 90 N HA -0.128 4.614 4.740 0.003 0.000 0.184 90 N C 1.906 177.466 175.510 0.083 0.000 1.018 90 N CA 0.894 53.983 53.050 0.066 0.000 0.858 90 N CB -0.486 38.032 38.487 0.051 0.000 0.989 90 N HN 0.343 nan 8.380 nan 0.000 0.426 91 L N 1.691 122.969 121.223 0.092 0.000 2.079 91 L HA -0.118 4.224 4.340 0.003 0.000 0.210 91 L C 2.053 179.058 176.870 0.225 0.000 1.081 91 L CA 1.208 56.127 54.840 0.130 0.000 0.752 91 L CB -0.453 41.670 42.059 0.107 0.000 0.896 91 L HN 0.148 nan 8.230 nan 0.000 0.433 92 L N -0.141 121.176 121.223 0.156 0.000 1.976 92 L HA -0.254 4.088 4.340 0.003 0.000 0.209 92 L C 2.692 179.692 176.870 0.217 0.000 1.071 92 L CA 1.578 56.501 54.840 0.138 0.000 0.746 92 L CB -0.572 41.517 42.059 0.050 0.000 0.890 92 L HN 0.277 nan 8.230 nan 0.000 0.432 93 R N 0.702 121.287 120.500 0.142 0.000 2.397 93 R HA -0.208 4.134 4.340 0.003 0.000 0.213 93 R C 1.547 177.925 176.300 0.129 0.000 1.102 93 R CA 0.740 56.912 56.100 0.121 0.000 1.040 93 R CB -0.139 30.206 30.300 0.076 0.000 0.844 93 R HN 0.317 nan 8.270 nan 0.000 0.478 94 E N -1.138 119.167 120.200 0.175 0.000 2.335 94 E HA -0.126 4.226 4.350 0.003 0.000 0.191 94 E C -0.388 176.067 176.600 -0.241 0.000 1.150 94 E CA 0.394 56.798 56.400 0.008 0.000 1.001 94 E CB 0.199 29.892 29.700 -0.012 0.000 1.127 94 E HN 0.468 nan 8.360 nan 0.000 0.462 95 Y N -2.403 117.906 120.300 0.014 0.000 3.032 95 Y HA 0.215 4.767 4.550 0.003 0.000 0.232 95 Y C 0.406 176.318 175.900 0.019 0.000 1.107 95 Y CA -0.398 57.711 58.100 0.015 0.000 1.355 95 Y CB 0.709 39.178 38.460 0.015 0.000 1.413 95 Y HN -0.102 nan 8.280 nan 0.000 0.447 96 S N 0.363 116.189 115.700 0.210 0.000 2.482 96 S HA 0.327 4.799 4.470 0.003 0.000 0.303 96 S C 0.228 174.878 174.600 0.083 0.000 1.091 96 S CA -0.402 57.872 58.200 0.123 0.000 1.057 96 S CB 1.610 64.878 63.200 0.114 0.000 1.031 96 S HN 0.177 nan 8.310 nan 0.000 0.485 97 E N 2.139 122.376 120.200 0.062 0.000 2.102 97 E HA 0.138 4.490 4.350 0.003 0.000 0.190 97 E C -0.131 176.497 176.600 0.047 0.000 0.971 97 E CA 0.988 57.416 56.400 0.047 0.000 0.821 97 E CB 0.108 29.829 29.700 0.035 0.000 0.777 97 E HN 0.320 nan 8.360 nan 0.000 0.460 98 K N 0.722 121.152 120.400 0.049 0.000 2.180 98 K HA 0.234 4.556 4.320 0.003 0.000 0.250 98 K C -0.691 175.947 176.600 0.065 0.000 1.135 98 K CA -0.206 56.110 56.287 0.049 0.000 1.037 98 K CB 0.269 32.793 32.500 0.040 0.000 1.624 98 K HN -0.013 nan 8.250 nan 0.000 0.382 99 I N 1.057 121.666 120.570 0.065 0.000 2.428 99 I HA 0.160 4.332 4.170 0.003 0.000 0.296 99 I C -0.472 175.693 176.117 0.080 0.000 0.985 99 I CA -0.528 60.817 61.300 0.075 0.000 1.260 99 I CB 1.175 39.212 38.000 0.061 0.000 1.389 99 I HN 0.411 nan 8.210 nan 0.000 0.484 100 E N 6.880 127.151 120.200 0.118 0.000 2.155 100 E HA 0.413 4.765 4.350 0.003 0.000 0.264 100 E C -1.160 175.519 176.600 0.131 0.000 0.886 100 E CA -0.526 55.957 56.400 0.139 0.000 0.752 100 E CB 0.881 30.704 29.700 0.205 0.000 1.133 100 E HN 0.530 nan 8.360 nan 0.000 0.414 101 I N 4.894 125.505 120.570 0.068 0.000 2.256 101 I HA 0.158 4.330 4.170 0.003 0.000 0.294 101 I C 1.132 177.263 176.117 0.023 0.000 1.127 101 I CA -0.012 61.291 61.300 0.005 0.000 1.247 101 I CB 1.074 39.064 38.000 -0.016 0.000 1.460 101 I HN 0.660 nan 8.210 nan 0.000 0.511 102 A N 4.425 127.271 122.820 0.043 0.000 1.969 102 A HA 0.013 4.334 4.320 0.003 0.000 0.218 102 A C 1.012 178.596 177.584 0.001 0.000 1.169 102 A CA 1.434 53.524 52.037 0.089 0.000 0.635 102 A CB -0.147 18.970 19.000 0.196 0.000 0.810 102 A HN 0.677 nan 8.150 nan 0.000 0.445 103 S N -3.338 112.307 115.700 -0.092 0.000 2.611 103 S HA 0.355 4.827 4.470 0.003 0.000 0.270 103 S C 0.534 175.008 174.600 -0.210 0.000 1.131 103 S CA -0.020 58.117 58.200 -0.104 0.000 0.826 103 S CB 0.017 63.161 63.200 -0.094 0.000 1.095 103 S HN 0.726 nan 8.310 nan 0.000 0.461 104 I N 0.871 121.352 120.570 -0.148 0.000 2.231 104 I HA -0.306 3.866 4.170 0.003 0.000 0.251 104 I C 1.451 177.229 176.117 -0.565 0.000 1.076 104 I CA 2.864 64.043 61.300 -0.201 0.000 1.347 104 I CB -0.124 37.885 38.000 0.015 0.000 1.038 104 I HN 0.923 nan 8.210 nan 0.000 0.429 105 D N -0.654 119.371 120.400 -0.624 0.000 2.395 105 D HA 0.075 4.717 4.640 0.003 0.000 0.213 105 D C -0.105 175.549 176.300 -1.075 0.000 1.110 105 D CA -0.021 53.363 54.000 -1.026 0.000 0.835 105 D CB 0.259 40.730 40.800 -0.548 0.000 0.965 105 D HN 0.455 nan 8.370 nan 0.000 0.505 106 E N -0.319 119.419 120.200 -0.771 0.000 2.331 106 E HA 0.766 5.117 4.350 0.003 0.000 0.275 106 E C -1.376 174.912 176.600 -0.519 0.000 0.895 106 E CA -0.883 55.132 56.400 -0.641 0.000 0.753 106 E CB 2.523 32.130 29.700 -0.155 0.000 1.216 106 E HN 0.234 nan 8.360 nan 0.000 0.434 107 A N 1.501 123.933 122.820 -0.647 0.000 2.583 107 A HA 0.611 4.933 4.320 0.003 0.000 0.298 107 A C -1.978 175.443 177.584 -0.272 0.000 1.055 107 A CA -0.815 51.012 52.037 -0.350 0.000 0.714 107 A CB 0.504 19.359 19.000 -0.242 0.000 1.277 107 A HN 0.464 nan 8.150 nan 0.000 0.406 108 Y N 0.160 120.515 120.300 0.091 0.000 2.534 108 Y HA 0.832 5.384 4.550 0.003 0.000 0.329 108 Y C -0.081 175.863 175.900 0.073 0.000 1.154 108 Y CA -1.028 57.160 58.100 0.146 0.000 1.192 108 Y CB 1.512 40.085 38.460 0.187 0.000 1.275 108 Y HN 0.571 nan 8.280 nan 0.000 0.491 109 L N 1.275 122.649 121.223 0.252 0.000 2.424 109 L HA 0.407 4.749 4.340 0.003 0.000 0.258 109 L C -1.546 175.409 176.870 0.142 0.000 0.995 109 L CA -0.930 53.999 54.840 0.148 0.000 0.821 109 L CB 2.095 44.206 42.059 0.087 0.000 1.383 109 L HN 0.583 nan 8.230 nan 0.000 0.410 110 D N 1.541 122.005 120.400 0.107 0.000 2.473 110 D HA 0.267 4.909 4.640 0.003 0.000 0.226 110 D C 0.743 177.092 176.300 0.081 0.000 1.089 110 D CA -0.443 53.612 54.000 0.091 0.000 0.883 110 D CB 0.521 41.363 40.800 0.070 0.000 1.029 110 D HN 0.547 nan 8.370 nan 0.000 0.517 111 I N -0.838 119.782 120.570 0.083 0.000 3.616 111 I HA -0.060 4.112 4.170 0.003 0.000 0.306 111 I C 1.607 177.756 176.117 0.053 0.000 1.232 111 I CA -0.321 61.022 61.300 0.071 0.000 1.182 111 I CB -0.613 37.428 38.000 0.069 0.000 1.007 111 I HN 0.195 nan 8.210 nan 0.000 0.479 112 S N 2.938 118.668 115.700 0.049 0.000 2.426 112 S HA -0.309 4.162 4.470 0.003 0.000 0.220 112 S C 1.734 176.346 174.600 0.020 0.000 1.040 112 S CA 1.687 59.906 58.200 0.031 0.000 1.094 112 S CB -1.037 62.182 63.200 0.033 0.000 1.072 112 S HN 0.722 nan 8.310 nan 0.000 0.415 113 D N 1.344 121.757 120.400 0.022 0.000 2.403 113 D HA -0.051 4.590 4.640 0.003 0.000 0.227 113 D C 1.246 177.559 176.300 0.021 0.000 0.995 113 D CA 0.786 54.796 54.000 0.017 0.000 0.928 113 D CB -0.190 40.620 40.800 0.016 0.000 0.887 113 D HN 0.445 nan 8.370 nan 0.000 0.529 114 K N 0.066 120.484 120.400 0.030 0.000 2.159 114 K HA 0.206 4.528 4.320 0.003 0.000 0.210 114 K C 0.571 177.189 176.600 0.031 0.000 1.026 114 K CA 0.251 56.562 56.287 0.040 0.000 0.959 114 K CB -0.046 32.491 32.500 0.063 0.000 0.890 114 K HN -0.046 nan 8.250 nan 0.000 0.459 115 V N 2.498 122.429 119.914 0.029 0.000 2.370 115 V HA 0.355 4.477 4.120 0.003 0.000 0.283 115 V C -0.474 175.602 176.094 -0.030 0.000 1.023 115 V CA -0.810 61.494 62.300 0.007 0.000 0.857 115 V CB 1.388 33.224 31.823 0.021 0.000 0.985 115 V HN 0.201 nan 8.190 nan 0.000 0.443 116 R N 3.825 124.297 120.500 -0.046 0.000 2.247 116 R HA 0.505 4.847 4.340 0.003 0.000 0.329 116 R C -1.293 174.932 176.300 -0.125 0.000 1.014 116 R CA -0.122 55.925 56.100 -0.088 0.000 0.907 116 R CB 0.390 30.654 30.300 -0.059 0.000 1.146 116 R HN 0.885 nan 8.270 nan 0.000 0.499 117 D N 1.930 122.185 120.400 -0.242 0.000 10.688 117 D HA -0.144 4.497 4.640 0.003 0.000 0.296 117 D C -0.399 175.741 176.300 -0.267 0.000 3.122 117 D CA -0.182 53.627 54.000 -0.320 0.000 2.889 117 D CB -0.019 40.696 40.800 -0.143 0.000 1.387 117 D HN 0.389 nan 8.370 nan 0.000 0.952 118 Y N 1.001 121.329 120.300 0.048 0.000 2.632 118 Y HA 0.056 4.608 4.550 0.003 0.000 0.301 118 Y C 2.338 178.283 175.900 0.075 0.000 1.172 118 Y CA 0.805 58.944 58.100 0.065 0.000 1.328 118 Y CB -0.088 38.402 38.460 0.050 0.000 1.016 118 Y HN 0.256 nan 8.280 nan 0.000 0.529 119 R N 0.607 121.182 120.500 0.126 0.000 2.055 119 R HA -0.050 4.292 4.340 0.003 0.000 0.221 119 R C 0.639 177.013 176.300 0.123 0.000 1.154 119 R CA 1.033 57.194 56.100 0.102 0.000 0.975 119 R CB 0.035 30.366 30.300 0.052 0.000 0.869 119 R HN 0.059 nan 8.270 nan 0.000 0.437 120 E N -0.268 119.980 120.200 0.079 0.000 2.311 120 E HA 0.165 4.517 4.350 0.003 0.000 0.198 120 E C -0.201 176.446 176.600 0.079 0.000 1.115 120 E CA 0.033 56.474 56.400 0.068 0.000 1.140 120 E CB 1.069 30.787 29.700 0.030 0.000 1.204 120 E HN 0.442 nan 8.360 nan 0.000 0.446 121 A N -0.731 122.171 122.820 0.136 0.000 1.948 121 A HA 0.043 4.365 4.320 0.003 0.000 0.197 121 A C 1.596 179.277 177.584 0.162 0.000 1.911 121 A CA -0.142 51.988 52.037 0.155 0.000 1.011 121 A CB -0.800 18.349 19.000 0.247 0.000 1.119 121 A HN 0.346 nan 8.150 nan 0.000 0.621 122 Y N 2.278 122.639 120.300 0.100 0.000 2.228 122 Y HA -0.311 4.241 4.550 0.003 0.000 0.285 122 Y C 2.169 178.097 175.900 0.048 0.000 1.178 122 Y CA 2.226 60.368 58.100 0.070 0.000 1.202 122 Y CB -0.131 38.371 38.460 0.069 0.000 0.974 122 Y HN 0.372 nan 8.280 nan 0.000 0.527 123 N N 0.399 119.214 118.700 0.191 0.000 2.025 123 N HA -0.210 4.531 4.740 0.003 0.000 0.194 123 N C 1.852 177.381 175.510 0.032 0.000 1.069 123 N CA 1.729 54.848 53.050 0.115 0.000 0.855 123 N CB -1.125 37.429 38.487 0.112 0.000 1.054 123 N HN 0.461 nan 8.380 nan 0.000 0.427 124 L N 0.818 122.064 121.223 0.037 0.000 2.265 124 L HA 0.090 4.432 4.340 0.003 0.000 0.215 124 L C 1.736 178.575 176.870 -0.052 0.000 1.117 124 L CA 1.649 56.500 54.840 0.018 0.000 0.782 124 L CB -0.938 41.149 42.059 0.046 0.000 0.914 124 L HN 0.155 nan 8.230 nan 0.000 0.441 125 G N 0.188 108.946 108.800 -0.070 0.000 2.637 125 G HA2 -0.250 3.712 3.960 0.003 0.000 0.215 125 G HA3 -0.250 3.712 3.960 0.003 0.000 0.215 125 G C 1.500 176.305 174.900 -0.158 0.000 1.289 125 G CA 0.950 45.979 45.100 -0.119 0.000 0.816 125 G HN 0.382 nan 8.290 nan 0.000 0.580 126 L N 0.194 121.291 121.223 -0.209 0.000 2.082 126 L HA -0.282 4.060 4.340 0.003 0.000 0.223 126 L C 2.873 179.682 176.870 -0.101 0.000 1.086 126 L CA 2.032 56.762 54.840 -0.184 0.000 0.793 126 L CB -0.410 41.520 42.059 -0.215 0.000 0.896 126 L HN 0.389 nan 8.230 nan 0.000 0.441 127 E N 0.846 121.007 120.200 -0.065 0.000 2.054 127 E HA -0.296 4.056 4.350 0.003 0.000 0.225 127 E C 1.944 178.511 176.600 -0.055 0.000 1.048 127 E CA 2.645 59.034 56.400 -0.018 0.000 0.899 127 E CB -0.471 29.247 29.700 0.030 0.000 0.801 127 E HN 0.522 nan 8.360 nan 0.000 0.495 128 I N 1.570 122.038 120.570 -0.171 0.000 2.315 128 I HA -0.280 3.892 4.170 0.003 0.000 0.251 128 I C 2.560 178.596 176.117 -0.136 0.000 1.125 128 I CA 1.918 63.072 61.300 -0.242 0.000 1.392 128 I CB -0.530 37.182 38.000 -0.480 0.000 1.065 128 I HN 0.234 nan 8.210 nan 0.000 0.424 129 K N 0.677 121.002 120.400 -0.124 0.000 2.365 129 K HA -0.151 4.171 4.320 0.003 0.000 0.199 129 K C 1.771 178.328 176.600 -0.072 0.000 1.045 129 K CA 1.373 57.598 56.287 -0.103 0.000 0.962 129 K CB -0.172 32.261 32.500 -0.112 0.000 0.759 129 K HN 0.214 nan 8.250 nan 0.000 0.469 130 N N 1.312 119.980 118.700 -0.053 0.000 2.405 130 N HA -0.048 4.694 4.740 0.003 0.000 0.175 130 N C 1.382 176.882 175.510 -0.017 0.000 1.051 130 N CA 0.683 53.714 53.050 -0.031 0.000 0.899 130 N CB 0.249 38.725 38.487 -0.018 0.000 1.000 130 N HN 0.290 nan 8.380 nan 0.000 0.451 131 K N -0.002 120.394 120.400 -0.007 0.000 2.228 131 K HA 0.182 4.504 4.320 0.003 0.000 0.202 131 K C 1.687 178.287 176.600 0.000 0.000 1.051 131 K CA 0.575 56.875 56.287 0.020 0.000 0.960 131 K CB 0.083 32.631 32.500 0.079 0.000 0.743 131 K HN 0.122 nan 8.250 nan 0.000 0.458 132 I N 0.708 121.256 120.570 -0.035 0.000 2.252 132 I HA -0.236 3.936 4.170 0.003 0.000 0.245 132 I C 2.067 178.143 176.117 -0.069 0.000 1.102 132 I CA 0.451 61.714 61.300 -0.062 0.000 1.385 132 I CB -0.295 37.639 38.000 -0.111 0.000 1.064 132 I HN 0.233 nan 8.210 nan 0.000 0.414 133 L N 1.575 122.759 121.223 -0.066 0.000 1.943 133 L HA -0.261 4.081 4.340 0.003 0.000 0.215 133 L C 2.569 179.418 176.870 -0.034 0.000 1.074 133 L CA 2.418 57.225 54.840 -0.055 0.000 0.759 133 L CB -1.273 40.758 42.059 -0.046 0.000 0.888 133 L HN 0.382 nan 8.230 nan 0.000 0.433 134 E N 0.027 120.215 120.200 -0.020 0.000 2.048 134 E HA -0.348 4.004 4.350 0.003 0.000 0.202 134 E C 2.075 178.671 176.600 -0.007 0.000 1.021 134 E CA 2.237 58.631 56.400 -0.009 0.000 0.825 134 E CB -0.467 29.233 29.700 0.000 0.000 0.756 134 E HN 0.413 nan 8.360 nan 0.000 0.454 135 K N -0.687 119.711 120.400 -0.003 0.000 2.569 135 K HA -0.085 4.237 4.320 0.003 0.000 0.193 135 K C 0.747 177.342 176.600 -0.008 0.000 1.026 135 K CA 1.039 57.326 56.287 0.001 0.000 1.093 135 K CB 0.322 32.830 32.500 0.014 0.000 0.849 135 K HN 0.127 nan 8.250 nan 0.000 0.509 136 E N -0.530 119.657 120.200 -0.021 0.000 2.318 136 E HA 0.046 4.398 4.350 0.003 0.000 0.180 136 E C -0.498 176.077 176.600 -0.043 0.000 0.931 136 E CA 0.131 56.513 56.400 -0.031 0.000 1.396 136 E CB 0.400 30.073 29.700 -0.044 0.000 2.229 136 E HN 0.143 nan 8.360 nan 0.000 0.855 137 K N -0.122 120.252 120.400 -0.043 0.000 3.553 137 K HA -0.167 4.155 4.320 0.003 0.000 0.303 137 K C -0.069 176.491 176.600 -0.066 0.000 1.327 137 K CA 0.893 57.154 56.287 -0.043 0.000 0.983 137 K CB -1.697 30.784 32.500 -0.031 0.000 1.275 137 K HN 0.259 nan 8.250 nan 0.000 0.453 138 I N 1.965 122.477 120.570 -0.096 0.000 2.392 138 I HA 0.174 4.346 4.170 0.003 0.000 0.295 138 I C 1.001 177.022 176.117 -0.159 0.000 0.985 138 I CA -0.057 61.155 61.300 -0.146 0.000 1.221 138 I CB 1.772 39.654 38.000 -0.196 0.000 1.366 138 I HN 0.141 nan 8.210 nan 0.000 0.467 139 T N 5.634 120.097 114.554 -0.151 0.000 2.918 139 T HA 0.775 5.127 4.350 0.003 0.000 0.286 139 T C -0.212 174.426 174.700 -0.102 0.000 1.026 139 T CA -0.437 61.599 62.100 -0.107 0.000 1.031 139 T CB 1.780 70.615 68.868 -0.055 0.000 1.046 139 T HN 0.454 nan 8.240 nan 0.000 0.479 140 V N 0.428 120.303 119.914 -0.065 0.000 3.426 140 V HA 0.982 5.104 4.120 0.003 0.000 0.305 140 V C -0.780 175.306 176.094 -0.013 0.000 1.350 140 V CA -0.943 61.343 62.300 -0.023 0.000 1.013 140 V CB 1.399 33.209 31.823 -0.020 0.000 1.191 140 V HN 1.096 nan 8.190 nan 0.000 0.479 141 T N 0.032 114.574 114.554 -0.020 0.000 3.291 141 T HA 0.647 4.999 4.350 0.003 0.000 0.344 141 T C -1.103 173.568 174.700 -0.048 0.000 1.293 141 T CA -0.369 61.723 62.100 -0.013 0.000 1.108 141 T CB 1.402 70.289 68.868 0.032 0.000 1.231 141 T HN 0.850 nan 8.240 nan 0.000 0.474 142 V N 1.421 121.309 119.914 -0.042 0.000 2.715 142 V HA 1.005 5.127 4.120 0.003 0.000 0.310 142 V C 0.467 176.582 176.094 0.035 0.000 1.054 142 V CA -0.595 61.679 62.300 -0.044 0.000 0.928 142 V CB 2.060 33.836 31.823 -0.079 0.000 1.007 142 V HN 1.194 nan 8.190 nan 0.000 0.437 143 G N 2.928 111.794 108.800 0.110 0.000 2.696 143 G HA2 0.742 4.704 3.960 0.003 0.000 0.295 143 G HA3 0.742 4.704 3.960 0.003 0.000 0.295 143 G C -1.380 173.618 174.900 0.164 0.000 1.398 143 G CA -0.649 44.535 45.100 0.140 0.000 0.920 143 G HN 0.584 nan 8.290 nan 0.000 0.492 144 I N 0.205 120.857 120.570 0.137 0.000 2.406 144 I HA 0.806 4.978 4.170 0.003 0.000 0.290 144 I C -0.092 176.092 176.117 0.112 0.000 0.999 144 I CA -0.871 60.522 61.300 0.155 0.000 1.124 144 I CB 0.937 39.040 38.000 0.172 0.000 1.289 144 I HN 0.553 nan 8.210 nan 0.000 0.441 145 S N 3.594 119.404 115.700 0.183 0.000 2.752 145 S HA 0.036 4.508 4.470 0.003 0.000 0.279 145 S C 0.565 175.289 174.600 0.205 0.000 0.949 145 S CA -0.514 57.788 58.200 0.169 0.000 0.916 145 S CB 1.005 64.226 63.200 0.035 0.000 1.157 145 S HN 0.901 nan 8.310 nan 0.000 0.459 146 K N 1.301 121.807 120.400 0.178 0.000 2.270 146 K HA -0.297 4.025 4.320 0.003 0.000 0.208 146 K C 0.365 177.083 176.600 0.198 0.000 1.041 146 K CA 2.754 59.136 56.287 0.158 0.000 0.935 146 K CB -0.646 31.908 32.500 0.090 0.000 0.731 146 K HN 0.663 nan 8.250 nan 0.000 0.482 147 N N -2.628 116.228 118.700 0.260 0.000 2.774 147 N HA 0.170 4.912 4.740 0.003 0.000 0.264 147 N C -0.299 175.334 175.510 0.206 0.000 1.415 147 N CA -0.987 52.249 53.050 0.310 0.000 0.815 147 N CB 1.018 39.876 38.487 0.618 0.000 1.514 147 N HN -0.312 nan 8.380 nan 0.000 0.523 148 K N -0.021 120.446 120.400 0.110 0.000 1.975 148 K HA -0.145 4.177 4.320 0.003 0.000 0.225 148 K C 1.652 178.206 176.600 -0.076 0.000 1.050 148 K CA 1.901 58.065 56.287 -0.205 0.000 0.992 148 K CB -1.142 31.105 32.500 -0.421 0.000 0.738 148 K HN 0.374 nan 8.250 nan 0.000 0.446 149 V N 1.153 120.905 119.914 -0.270 0.000 2.250 149 V HA -0.256 3.866 4.120 0.003 0.000 0.250 149 V C 2.364 178.248 176.094 -0.349 0.000 1.060 149 V CA 1.982 64.042 62.300 -0.400 0.000 1.030 149 V CB -0.636 30.778 31.823 -0.683 0.000 0.643 149 V HN 0.176 nan 8.190 nan 0.000 0.445 150 F N 0.233 120.083 119.950 -0.166 0.000 2.449 150 F HA -0.091 4.438 4.527 0.003 0.000 0.299 150 F C 2.064 177.837 175.800 -0.045 0.000 1.092 150 F CA 0.964 58.909 58.000 -0.092 0.000 1.446 150 F CB -0.696 38.269 39.000 -0.058 0.000 1.084 150 F HN 0.113 nan 8.300 nan 0.000 0.567 151 A N 0.146 123.037 122.820 0.117 0.000 1.844 151 A HA -0.088 4.234 4.320 0.003 0.000 0.212 151 A C 2.244 179.810 177.584 -0.029 0.000 1.221 151 A CA 0.752 52.867 52.037 0.131 0.000 0.607 151 A CB -0.441 18.718 19.000 0.264 0.000 0.878 151 A HN 0.192 nan 8.150 nan 0.000 0.451 152 K N 0.168 120.349 120.400 -0.365 0.000 2.184 152 K HA -0.252 4.070 4.320 0.003 0.000 0.210 152 K C 1.751 178.235 176.600 -0.193 0.000 1.048 152 K CA 1.988 57.944 56.287 -0.551 0.000 0.931 152 K CB -0.800 31.339 32.500 -0.602 0.000 0.718 152 K HN 0.699 nan 8.250 nan 0.000 0.465 153 I N -0.014 120.480 120.570 -0.126 0.000 2.333 153 I HA -0.135 4.037 4.170 0.003 0.000 0.246 153 I C 2.643 178.770 176.117 0.015 0.000 1.106 153 I CA 0.814 62.078 61.300 -0.059 0.000 1.411 153 I CB -0.894 37.060 38.000 -0.076 0.000 1.082 153 I HN 0.036 nan 8.210 nan 0.000 0.420 154 A N 2.051 124.901 122.820 0.050 0.000 1.852 154 A HA -0.267 4.055 4.320 0.003 0.000 0.217 154 A C 2.663 180.298 177.584 0.086 0.000 1.215 154 A CA 2.900 54.983 52.037 0.075 0.000 0.641 154 A CB -1.227 17.833 19.000 0.100 0.000 0.838 154 A HN 0.460 nan 8.150 nan 0.000 0.450 155 A N -0.369 122.530 122.820 0.132 0.000 1.859 155 A HA -0.280 4.042 4.320 0.003 0.000 0.217 155 A C 1.787 179.441 177.584 0.117 0.000 1.198 155 A CA 2.223 54.361 52.037 0.169 0.000 0.629 155 A CB -1.037 18.198 19.000 0.392 0.000 0.830 155 A HN 0.538 nan 8.150 nan 0.000 0.446 156 D N -0.094 120.354 120.400 0.080 0.000 2.172 156 D HA -0.221 4.421 4.640 0.003 0.000 0.196 156 D C 1.913 178.244 176.300 0.053 0.000 0.999 156 D CA 2.154 56.187 54.000 0.054 0.000 0.856 156 D CB -0.388 40.415 40.800 0.004 0.000 0.934 156 D HN 0.789 nan 8.370 nan 0.000 0.453 157 M N -2.379 117.248 119.600 0.045 0.000 2.428 157 M HA 0.452 4.934 4.480 0.003 0.000 0.239 157 M C 1.532 177.858 176.300 0.044 0.000 1.121 157 M CA 0.418 55.741 55.300 0.038 0.000 1.019 157 M CB 0.966 33.582 32.600 0.026 0.000 1.485 157 M HN -0.107 nan 8.290 nan 0.000 0.484 158 A N 1.491 124.343 122.820 0.055 0.000 2.108 158 A HA 0.206 4.528 4.320 0.003 0.000 0.206 158 A C 1.044 178.661 177.584 0.054 0.000 1.212 158 A CA -0.199 51.869 52.037 0.052 0.000 0.843 158 A CB -0.080 18.954 19.000 0.056 0.000 0.902 158 A HN 0.552 nan 8.150 nan 0.000 0.477 159 K N 0.933 121.379 120.400 0.077 0.000 2.508 159 K HA 0.133 4.455 4.320 0.003 0.000 0.273 159 K C -2.591 174.061 176.600 0.086 0.000 0.964 159 K CA -0.539 55.804 56.287 0.094 0.000 0.948 159 K CB -0.151 32.435 32.500 0.143 0.000 0.917 159 K HN 0.095 nan 8.250 nan 0.000 0.512 160 P HA 0.122 nan 4.420 nan 0.000 0.321 160 P C -0.754 176.541 177.300 -0.009 0.000 1.304 160 P CA -0.644 62.493 63.100 0.062 0.000 0.759 160 P CB 0.048 31.777 31.700 0.049 0.000 1.385 161 N N -2.052 116.649 118.700 0.002 0.000 2.685 161 N HA -0.167 4.575 4.740 0.003 0.000 0.251 161 N C -0.171 175.327 175.510 -0.021 0.000 1.020 161 N CA 1.094 54.133 53.050 -0.019 0.000 0.762 161 N CB -1.234 37.232 38.487 -0.037 0.000 0.958 161 N HN 0.677 nan 8.380 nan 0.000 0.539 162 G N -0.392 108.403 108.800 -0.008 0.000 2.498 162 G HA2 0.652 4.614 3.960 0.003 0.000 0.312 162 G HA3 0.652 4.614 3.960 0.003 0.000 0.312 162 G C -0.848 174.043 174.900 -0.015 0.000 1.230 162 G CA -0.750 44.349 45.100 -0.002 0.000 0.968 162 G HN 0.440 nan 8.290 nan 0.000 0.481 163 I N 0.514 121.077 120.570 -0.011 0.000 2.448 163 I HA 0.612 4.784 4.170 0.003 0.000 0.281 163 I C -0.920 175.227 176.117 0.050 0.000 1.027 163 I CA -0.999 60.270 61.300 -0.052 0.000 1.111 163 I CB 1.484 39.319 38.000 -0.276 0.000 1.236 163 I HN 0.245 nan 8.210 nan 0.000 0.452 164 K N 7.251 127.687 120.400 0.061 0.000 2.211 164 K HA 0.490 4.812 4.320 0.003 0.000 0.275 164 K C -0.934 175.736 176.600 0.117 0.000 1.024 164 K CA -0.549 55.798 56.287 0.101 0.000 0.887 164 K CB 1.383 33.931 32.500 0.081 0.000 1.084 164 K HN 0.483 nan 8.250 nan 0.000 0.463 165 V N 2.967 122.967 119.914 0.144 0.000 2.439 165 V HA 0.589 4.710 4.120 0.003 0.000 0.282 165 V C 0.025 176.077 176.094 -0.071 0.000 1.039 165 V CA -0.520 61.821 62.300 0.068 0.000 0.913 165 V CB 0.854 32.758 31.823 0.135 0.000 0.983 165 V HN 0.688 nan 8.190 nan 0.000 0.460 166 I N 3.242 123.687 120.570 -0.208 0.000 2.796 166 I HA 0.277 4.449 4.170 0.003 0.000 0.279 166 I C -0.697 175.168 176.117 -0.419 0.000 1.289 166 I CA -0.598 60.561 61.300 -0.234 0.000 1.021 166 I CB 0.984 38.933 38.000 -0.085 0.000 1.414 166 I HN 0.738 nan 8.210 nan 0.000 0.562 167 D N 2.671 122.801 120.400 -0.450 0.000 3.277 167 D HA -0.204 4.438 4.640 0.003 0.000 0.203 167 D C 0.931 177.096 176.300 -0.225 0.000 1.057 167 D CA 0.671 54.465 54.000 -0.342 0.000 0.751 167 D CB 0.627 41.341 40.800 -0.142 0.000 1.155 167 D HN 0.381 nan 8.370 nan 0.000 0.536 168 D N 1.089 121.426 120.400 -0.105 0.000 2.407 168 D HA -0.145 4.497 4.640 0.003 0.000 0.234 168 D C 1.421 177.674 176.300 -0.079 0.000 1.029 168 D CA 0.392 54.350 54.000 -0.070 0.000 0.937 168 D CB 0.229 41.060 40.800 0.050 0.000 0.882 168 D HN 0.513 nan 8.370 nan 0.000 0.531 169 E N 0.426 120.583 120.200 -0.073 0.000 2.140 169 E HA -0.086 4.266 4.350 0.003 0.000 0.191 169 E C 1.390 177.938 176.600 -0.086 0.000 0.973 169 E CA 0.483 56.846 56.400 -0.061 0.000 0.829 169 E CB 0.070 29.747 29.700 -0.038 0.000 0.781 169 E HN 0.312 nan 8.360 nan 0.000 0.466 170 E N 0.319 120.454 120.200 -0.107 0.000 2.478 170 E HA 0.001 4.353 4.350 0.003 0.000 0.194 170 E C 1.904 178.420 176.600 -0.140 0.000 1.045 170 E CA -0.046 56.296 56.400 -0.097 0.000 0.868 170 E CB 0.460 30.112 29.700 -0.080 0.000 0.885 170 E HN 0.061 nan 8.360 nan 0.000 0.505 171 V N 1.581 121.337 119.914 -0.265 0.000 2.287 171 V HA -0.308 3.814 4.120 0.003 0.000 0.248 171 V C 2.040 177.933 176.094 -0.335 0.000 1.053 171 V CA 1.820 63.777 62.300 -0.572 0.000 1.027 171 V CB -0.294 31.151 31.823 -0.630 0.000 0.646 171 V HN 0.247 nan 8.190 nan 0.000 0.447 172 K N 0.101 120.390 120.400 -0.186 0.000 1.984 172 K HA -0.188 4.134 4.320 0.003 0.000 0.219 172 K C 2.127 178.706 176.600 -0.034 0.000 1.033 172 K CA 1.405 57.646 56.287 -0.078 0.000 0.983 172 K CB -0.530 31.934 32.500 -0.061 0.000 0.762 172 K HN 0.141 nan 8.250 nan 0.000 0.445 173 R N 1.685 122.164 120.500 -0.034 0.000 2.445 173 R HA -0.235 4.107 4.340 0.003 0.000 0.259 173 R C 1.795 178.095 176.300 -0.001 0.000 1.064 173 R CA 1.586 57.675 56.100 -0.019 0.000 0.969 173 R CB -1.096 29.188 30.300 -0.027 0.000 0.865 173 R HN 0.372 nan 8.270 nan 0.000 0.486 174 L N -0.836 120.398 121.223 0.017 0.000 1.961 174 L HA -0.187 4.155 4.340 0.003 0.000 0.209 174 L C 2.127 179.029 176.870 0.052 0.000 1.075 174 L CA 1.516 56.394 54.840 0.062 0.000 0.749 174 L CB -0.581 41.584 42.059 0.175 0.000 0.890 174 L HN 0.174 nan 8.230 nan 0.000 0.433 175 I N 0.572 121.187 120.570 0.074 0.000 2.253 175 I HA -0.339 3.833 4.170 0.003 0.000 0.234 175 I C 1.388 177.513 176.117 0.013 0.000 0.978 175 I CA 1.560 62.891 61.300 0.051 0.000 1.271 175 I CB -1.499 36.529 38.000 0.046 0.000 0.978 175 I HN 0.429 nan 8.210 nan 0.000 0.394 176 R N 2.298 122.803 120.500 0.008 0.000 2.387 176 R HA 0.193 4.535 4.340 0.003 0.000 0.321 176 R C 0.388 176.687 176.300 -0.001 0.000 1.174 176 R CA 0.222 56.321 56.100 -0.002 0.000 1.002 176 R CB 0.762 31.060 30.300 -0.003 0.000 1.028 176 R HN 0.319 nan 8.270 nan 0.000 0.482 177 E N 0.577 120.775 120.200 -0.005 0.000 2.926 177 E HA -0.106 4.246 4.350 0.003 0.000 0.177 177 E C -0.753 175.843 176.600 -0.007 0.000 0.574 177 E CA 0.486 56.883 56.400 -0.005 0.000 2.516 177 E CB -0.677 29.022 29.700 -0.000 0.000 2.782 177 E HN 0.502 nan 8.360 nan 0.000 0.716 178 L N 2.811 124.031 121.223 -0.005 0.000 2.357 178 L HA 0.454 4.796 4.340 0.003 0.000 0.273 178 L C -0.122 176.731 176.870 -0.028 0.000 1.080 178 L CA -0.333 54.499 54.840 -0.012 0.000 0.803 178 L CB 0.927 42.982 42.059 -0.007 0.000 1.174 178 L HN -0.120 nan 8.230 nan 0.000 0.443 179 D N 3.372 123.753 120.400 -0.031 0.000 2.382 179 D HA 0.065 4.707 4.640 0.003 0.000 0.245 179 D C 0.732 176.998 176.300 -0.057 0.000 1.120 179 D CA 0.342 54.319 54.000 -0.040 0.000 0.890 179 D CB 1.924 42.704 40.800 -0.033 0.000 1.201 179 D HN 0.603 nan 8.370 nan 0.000 0.433 180 I N 1.780 122.312 120.570 -0.064 0.000 3.603 180 I HA -0.014 4.158 4.170 0.003 0.000 0.297 180 I C 1.904 177.970 176.117 -0.086 0.000 1.269 180 I CA 0.421 61.668 61.300 -0.088 0.000 1.361 180 I CB 0.271 38.217 38.000 -0.091 0.000 1.063 180 I HN 0.436 nan 8.210 nan 0.000 0.448 181 A N -0.620 122.162 122.820 -0.064 0.000 2.209 181 A HA -0.053 4.269 4.320 0.003 0.000 0.212 181 A C 1.028 178.577 177.584 -0.057 0.000 1.158 181 A CA 0.959 52.963 52.037 -0.055 0.000 0.742 181 A CB -0.418 18.558 19.000 -0.041 0.000 0.790 181 A HN 0.376 nan 8.150 nan 0.000 0.472 182 D N 0.187 120.546 120.400 -0.068 0.000 3.058 182 D HA 0.298 4.940 4.640 0.003 0.000 0.272 182 D C -0.959 175.281 176.300 -0.101 0.000 1.350 182 D CA 0.245 54.203 54.000 -0.070 0.000 0.863 182 D CB 0.763 41.528 40.800 -0.058 0.000 1.064 182 D HN 0.027 nan 8.370 nan 0.000 0.488 183 V N 1.875 121.727 119.914 -0.103 0.000 2.409 183 V HA 0.251 4.373 4.120 0.003 0.000 0.291 183 V C -2.208 173.840 176.094 -0.076 0.000 1.020 183 V CA -2.115 60.104 62.300 -0.134 0.000 0.848 183 V CB 2.438 34.141 31.823 -0.199 0.000 0.990 183 V HN -0.031 nan 8.190 nan 0.000 0.430 184 P HA 0.083 nan 4.420 nan 0.000 0.261 184 P C 1.005 178.323 177.300 0.030 0.000 1.165 184 P CA 1.895 64.962 63.100 -0.055 0.000 0.759 184 P CB 0.384 32.023 31.700 -0.101 0.000 0.772 185 G N 3.017 111.824 108.800 0.012 0.000 2.268 185 G HA2 -0.254 3.707 3.960 0.003 0.000 0.240 185 G HA3 -0.254 3.707 3.960 0.003 0.000 0.240 185 G C 0.219 175.143 174.900 0.039 0.000 1.010 185 G CA -0.337 44.788 45.100 0.041 0.000 0.618 185 G HN 0.520 nan 8.290 nan 0.000 0.516 186 I N 2.592 123.171 120.570 0.014 0.000 2.301 186 I HA 0.509 4.681 4.170 0.003 0.000 0.292 186 I C 1.283 177.387 176.117 -0.021 0.000 1.046 186 I CA 0.145 61.438 61.300 -0.012 0.000 1.282 186 I CB 0.987 38.958 38.000 -0.048 0.000 1.409 186 I HN 0.221 nan 8.210 nan 0.000 0.484 187 G N 4.314 113.104 108.800 -0.016 0.000 2.583 187 G HA2 0.153 4.115 3.960 0.003 0.000 0.280 187 G HA3 0.153 4.115 3.960 0.003 0.000 0.280 187 G C 0.665 175.552 174.900 -0.021 0.000 1.376 187 G CA -0.359 44.730 45.100 -0.018 0.000 1.043 187 G HN 0.512 nan 8.290 nan 0.000 0.538 188 N N -0.071 118.618 118.700 -0.018 0.000 2.023 188 N HA -0.184 4.557 4.740 0.003 0.000 0.200 188 N C 2.267 177.767 175.510 -0.018 0.000 1.048 188 N CA 1.457 54.496 53.050 -0.018 0.000 0.872 188 N CB -0.398 38.081 38.487 -0.014 0.000 1.070 188 N HN 0.360 nan 8.380 nan 0.000 0.441 189 I N 0.616 121.178 120.570 -0.015 0.000 2.229 189 I HA -0.276 3.896 4.170 0.003 0.000 0.250 189 I C 1.853 177.961 176.117 -0.016 0.000 1.096 189 I CA 1.622 62.914 61.300 -0.014 0.000 1.358 189 I CB -1.665 36.328 38.000 -0.011 0.000 1.047 189 I HN 0.205 nan 8.210 nan 0.000 0.422 190 T N 0.673 115.215 114.554 -0.019 0.000 2.901 190 T HA 0.176 4.528 4.350 0.003 0.000 0.252 190 T C 2.055 176.736 174.700 -0.032 0.000 1.035 190 T CA 0.962 63.048 62.100 -0.023 0.000 1.142 190 T CB -0.137 68.719 68.868 -0.021 0.000 0.869 190 T HN 0.415 nan 8.240 nan 0.000 0.442 191 A N 2.515 125.315 122.820 -0.033 0.000 1.862 191 A HA -0.259 4.063 4.320 0.003 0.000 0.217 191 A C 2.090 179.655 177.584 -0.032 0.000 1.251 191 A CA 1.960 53.975 52.037 -0.037 0.000 0.673 191 A CB -0.978 18.001 19.000 -0.034 0.000 0.843 191 A HN 0.405 nan 8.150 nan 0.000 0.458 192 E N -0.114 120.071 120.200 -0.025 0.000 2.241 192 E HA -0.302 4.050 4.350 0.003 0.000 0.244 192 E C 1.690 178.276 176.600 -0.023 0.000 1.070 192 E CA 2.177 58.565 56.400 -0.021 0.000 0.998 192 E CB -0.798 28.891 29.700 -0.017 0.000 0.879 192 E HN 0.735 nan 8.360 nan 0.000 0.501 193 K N 0.357 120.744 120.400 -0.023 0.000 2.520 193 K HA -0.082 4.240 4.320 0.003 0.000 0.197 193 K C 2.121 178.704 176.600 -0.029 0.000 1.044 193 K CA 0.499 56.773 56.287 -0.023 0.000 0.938 193 K CB -0.113 32.374 32.500 -0.020 0.000 0.767 193 K HN 0.176 nan 8.250 nan 0.000 0.481 194 L N 0.454 121.657 121.223 -0.035 0.000 2.463 194 L HA -0.020 4.322 4.340 0.003 0.000 0.219 194 L C 1.639 178.485 176.870 -0.039 0.000 1.088 194 L CA 0.333 55.148 54.840 -0.043 0.000 0.849 194 L CB 0.084 42.109 42.059 -0.056 0.000 1.012 194 L HN 0.084 nan 8.230 nan 0.000 0.468 195 K N 0.153 120.534 120.400 -0.032 0.000 2.361 195 K HA -0.077 4.245 4.320 0.003 0.000 0.196 195 K C 1.611 178.197 176.600 -0.023 0.000 1.039 195 K CA 0.470 56.740 56.287 -0.028 0.000 1.001 195 K CB -0.104 32.381 32.500 -0.024 0.000 0.795 195 K HN 0.140 nan 8.250 nan 0.000 0.495 196 K N 1.020 121.406 120.400 -0.022 0.000 2.432 196 K HA 0.050 4.372 4.320 0.003 0.000 0.196 196 K C 1.008 177.597 176.600 -0.019 0.000 1.038 196 K CA 0.232 56.508 56.287 -0.018 0.000 0.986 196 K CB 0.259 32.749 32.500 -0.015 0.000 0.782 196 K HN -0.006 nan 8.250 nan 0.000 0.485 197 L N -0.028 121.180 121.223 -0.025 0.000 2.640 197 L HA 0.156 4.498 4.340 0.003 0.000 0.230 197 L C 1.111 177.965 176.870 -0.027 0.000 1.123 197 L CA 1.304 56.128 54.840 -0.026 0.000 0.900 197 L CB 0.041 42.079 42.059 -0.035 0.000 1.146 197 L HN 0.547 nan 8.230 nan 0.000 0.484 198 G N 0.578 109.362 108.800 -0.025 0.000 2.299 198 G HA2 -0.272 3.690 3.960 0.003 0.000 0.237 198 G HA3 -0.272 3.690 3.960 0.003 0.000 0.237 198 G C 0.622 175.504 174.900 -0.030 0.000 1.027 198 G CA 0.099 45.184 45.100 -0.024 0.000 0.619 198 G HN 0.302 nan 8.290 nan 0.000 0.513 199 I N 1.844 122.390 120.570 -0.039 0.000 2.587 199 I HA 0.166 4.338 4.170 0.003 0.000 0.284 199 I C 1.012 177.102 176.117 -0.046 0.000 1.134 199 I CA 0.148 61.420 61.300 -0.047 0.000 1.410 199 I CB 0.491 38.452 38.000 -0.064 0.000 1.392 199 I HN 0.107 nan 8.210 nan 0.000 0.545 200 N N 5.247 123.922 118.700 -0.042 0.000 2.273 200 N HA 0.082 4.823 4.740 0.003 0.000 0.192 200 N C 0.238 175.720 175.510 -0.046 0.000 1.132 200 N CA 0.300 53.326 53.050 -0.040 0.000 0.887 200 N CB 0.926 39.395 38.487 -0.031 0.000 1.048 200 N HN 0.616 nan 8.380 nan 0.000 0.490 201 K N -0.272 120.098 120.400 -0.049 0.000 2.092 201 K HA 0.326 4.648 4.320 0.003 0.000 0.252 201 K C 0.981 177.540 176.600 -0.069 0.000 0.988 201 K CA -0.624 55.631 56.287 -0.055 0.000 0.837 201 K CB 0.600 33.078 32.500 -0.038 0.000 1.493 201 K HN -0.227 nan 8.250 nan 0.000 0.449 202 L N 0.648 121.834 121.223 -0.061 0.000 2.084 202 L HA -0.004 4.338 4.340 0.003 0.000 0.202 202 L C 2.453 179.289 176.870 -0.056 0.000 1.074 202 L CA 0.646 55.441 54.840 -0.076 0.000 0.757 202 L CB -0.162 41.866 42.059 -0.052 0.000 0.918 202 L HN 0.453 nan 8.230 nan 0.000 0.444 203 V N 0.349 120.244 119.914 -0.030 0.000 2.380 203 V HA -0.317 3.805 4.120 0.003 0.000 0.251 203 V C 1.345 177.421 176.094 -0.029 0.000 1.063 203 V CA 2.156 64.444 62.300 -0.021 0.000 1.055 203 V CB -0.416 31.401 31.823 -0.011 0.000 0.657 203 V HN 0.471 nan 8.190 nan 0.000 0.455 204 D N -0.027 120.351 120.400 -0.037 0.000 2.390 204 D HA -0.063 4.579 4.640 0.003 0.000 0.235 204 D C 1.911 178.181 176.300 -0.051 0.000 1.040 204 D CA 1.226 55.203 54.000 -0.038 0.000 0.923 204 D CB -0.140 40.637 40.800 -0.039 0.000 0.886 204 D HN 0.760 nan 8.370 nan 0.000 0.532 205 T N -3.129 111.387 114.554 -0.064 0.000 3.044 205 T HA 0.106 4.458 4.350 0.003 0.000 0.250 205 T C 1.716 176.373 174.700 -0.071 0.000 1.081 205 T CA -0.036 62.010 62.100 -0.091 0.000 1.040 205 T CB -0.082 68.707 68.868 -0.132 0.000 0.962 205 T HN 0.120 nan 8.240 nan 0.000 0.506 206 L N 1.655 122.855 121.223 -0.038 0.000 2.529 206 L HA 0.182 4.524 4.340 0.003 0.000 0.223 206 L C 2.538 179.409 176.870 0.001 0.000 1.113 206 L CA 0.192 55.026 54.840 -0.009 0.000 0.861 206 L CB -0.354 41.706 42.059 0.001 0.000 1.012 206 L HN 0.323 nan 8.230 nan 0.000 0.461 207 S N 0.079 115.773 115.700 -0.010 0.000 2.321 207 S HA 0.048 4.519 4.470 0.003 0.000 0.188 207 S C 0.934 175.536 174.600 0.003 0.000 1.080 207 S CA -0.403 57.795 58.200 -0.003 0.000 1.198 207 S CB -0.352 62.843 63.200 -0.009 0.000 0.926 207 S HN -0.034 nan 8.310 nan 0.000 0.426 208 I N 3.545 124.111 120.570 -0.007 0.000 3.384 208 I HA -0.112 4.060 4.170 0.003 0.000 0.361 208 I C 0.472 176.600 176.117 0.018 0.000 1.146 208 I CA 0.089 61.386 61.300 -0.004 0.000 1.572 208 I CB -1.111 36.873 38.000 -0.028 0.000 1.239 208 I HN 0.436 nan 8.210 nan 0.000 0.473 209 E N 6.132 126.355 120.200 0.039 0.000 2.485 209 E HA -0.161 4.190 4.350 0.003 0.000 0.266 209 E C 0.651 177.317 176.600 0.110 0.000 1.090 209 E CA 0.304 56.754 56.400 0.084 0.000 0.987 209 E CB 0.253 29.995 29.700 0.070 0.000 0.974 209 E HN 0.640 nan 8.360 nan 0.000 0.455 210 F N 0.158 120.107 119.950 -0.001 0.000 2.712 210 F HA 0.060 4.589 4.527 0.003 0.000 0.297 210 F C 0.857 176.659 175.800 0.002 0.000 1.114 210 F CA -0.125 57.875 58.000 0.001 0.000 1.305 210 F CB 0.812 39.813 39.000 0.003 0.000 1.086 210 F HN 0.176 nan 8.300 nan 0.000 0.599 211 D N 0.528 121.124 120.400 0.327 0.000 2.354 211 D HA -0.038 4.604 4.640 0.003 0.000 0.209 211 D C 1.697 178.074 176.300 0.129 0.000 1.015 211 D CA 0.485 54.609 54.000 0.206 0.000 0.867 211 D CB 0.075 40.930 40.800 0.091 0.000 0.933 211 D HN 0.308 nan 8.370 nan 0.000 0.520 212 K N 0.524 120.986 120.400 0.103 0.000 2.186 212 K HA 0.094 4.415 4.320 0.003 0.000 0.202 212 K C 2.039 178.657 176.600 0.029 0.000 1.052 212 K CA 0.152 56.470 56.287 0.052 0.000 0.965 212 K CB 0.201 32.723 32.500 0.037 0.000 0.746 212 K HN -0.006 nan 8.250 nan 0.000 0.457 213 L N 1.043 122.277 121.223 0.019 0.000 2.027 213 L HA -0.187 4.155 4.340 0.003 0.000 0.206 213 L C 2.361 179.224 176.870 -0.011 0.000 1.074 213 L CA 1.320 56.127 54.840 -0.055 0.000 0.745 213 L CB -0.370 41.561 42.059 -0.212 0.000 0.898 213 L HN 0.188 nan 8.230 nan 0.000 0.433 214 K N 0.017 120.461 120.400 0.073 0.000 1.974 214 K HA -0.255 4.067 4.320 0.003 0.000 0.232 214 K C 1.708 178.339 176.600 0.051 0.000 1.027 214 K CA 2.017 58.366 56.287 0.103 0.000 1.049 214 K CB -0.821 31.774 32.500 0.158 0.000 0.732 214 K HN 0.353 nan 8.250 nan 0.000 0.452 215 G N 0.061 108.889 108.800 0.046 0.000 2.601 215 G HA2 -0.235 3.727 3.960 0.003 0.000 0.214 215 G HA3 -0.235 3.727 3.960 0.003 0.000 0.214 215 G C 1.180 176.088 174.900 0.013 0.000 1.132 215 G CA 0.899 46.015 45.100 0.027 0.000 0.761 215 G HN 0.285 nan 8.290 nan 0.000 0.550 216 M N 0.066 119.670 119.600 0.006 0.000 2.486 216 M HA 0.320 4.802 4.480 0.003 0.000 0.264 216 M C 1.948 178.241 176.300 -0.011 0.000 1.125 216 M CA 0.781 56.077 55.300 -0.006 0.000 1.144 216 M CB 0.103 32.693 32.600 -0.016 0.000 1.353 216 M HN 0.422 nan 8.290 nan 0.000 0.466 217 I N -5.360 115.204 120.570 -0.010 0.000 4.738 217 I HA 0.612 4.784 4.170 0.003 0.000 0.315 217 I C 0.822 176.943 176.117 0.007 0.000 1.214 217 I CA 0.059 61.353 61.300 -0.010 0.000 1.337 217 I CB 0.165 38.148 38.000 -0.029 0.000 1.433 217 I HN 0.143 nan 8.210 nan 0.000 0.472 218 G N 2.339 111.148 108.800 0.016 0.000 2.629 218 G HA2 -0.132 3.830 3.960 0.003 0.000 0.686 218 G HA3 -0.132 3.830 3.960 0.003 0.000 0.686 218 G C -0.243 174.689 174.900 0.053 0.000 1.232 218 G CA 0.012 45.136 45.100 0.040 0.000 0.803 218 G HN 0.387 nan 8.290 nan 0.000 0.638 219 E N 0.827 121.084 120.200 0.095 0.000 2.150 219 E HA 0.226 4.578 4.350 0.003 0.000 0.193 219 E C 2.826 179.499 176.600 0.121 0.000 0.985 219 E CA 1.862 58.355 56.400 0.155 0.000 0.814 219 E CB -0.228 29.580 29.700 0.180 0.000 0.752 219 E HN 1.472 nan 8.360 nan 0.000 0.466 220 A N 1.937 124.810 122.820 0.089 0.000 2.714 220 A HA -0.461 3.861 4.320 0.003 0.000 0.243 220 A C 1.927 179.586 177.584 0.126 0.000 1.409 220 A CA 2.619 54.702 52.037 0.077 0.000 1.062 220 A CB -1.041 17.990 19.000 0.051 0.000 0.547 220 A HN 0.164 nan 8.150 nan 0.000 0.459 221 K N -0.663 119.815 120.400 0.131 0.000 2.034 221 K HA -0.132 4.190 4.320 0.003 0.000 0.214 221 K C 2.276 178.928 176.600 0.088 0.000 1.051 221 K CA 2.112 58.513 56.287 0.191 0.000 0.931 221 K CB -1.086 31.460 32.500 0.076 0.000 0.715 221 K HN 0.729 nan 8.250 nan 0.000 0.446 222 A N 1.102 123.913 122.820 -0.014 0.000 1.877 222 A HA -0.360 3.962 4.320 0.003 0.000 0.218 222 A C 2.134 179.623 177.584 -0.160 0.000 1.301 222 A CA 2.784 54.711 52.037 -0.184 0.000 0.699 222 A CB -0.954 17.917 19.000 -0.215 0.000 0.844 222 A HN 0.394 nan 8.150 nan 0.000 0.464 223 R N -2.322 118.189 120.500 0.018 0.000 2.103 223 R HA -0.196 4.146 4.340 0.003 0.000 0.242 223 R C 2.248 178.637 176.300 0.148 0.000 1.142 223 R CA 1.782 57.961 56.100 0.132 0.000 0.960 223 R CB -0.718 29.708 30.300 0.209 0.000 0.858 223 R HN 0.744 nan 8.270 nan 0.000 0.439 224 Y N 1.790 122.108 120.300 0.029 0.000 2.081 224 Y HA -0.222 4.330 4.550 0.003 0.000 0.280 224 Y C 1.871 177.778 175.900 0.013 0.000 1.163 224 Y CA 1.377 59.505 58.100 0.047 0.000 1.135 224 Y CB -0.611 37.863 38.460 0.023 0.000 0.970 224 Y HN -0.016 nan 8.280 nan 0.000 0.498 225 L N -0.575 120.460 121.223 -0.314 0.000 2.141 225 L HA -0.201 4.141 4.340 0.003 0.000 0.209 225 L C 2.556 179.281 176.870 -0.242 0.000 1.094 225 L CA 1.251 55.798 54.840 -0.489 0.000 0.763 225 L CB -0.514 41.321 42.059 -0.374 0.000 0.908 225 L HN 0.285 nan 8.230 nan 0.000 0.437 226 I N -0.323 120.169 120.570 -0.131 0.000 2.163 226 I HA -0.290 3.882 4.170 0.003 0.000 0.240 226 I C 2.683 178.821 176.117 0.035 0.000 1.081 226 I CA 1.562 62.831 61.300 -0.051 0.000 1.353 226 I CB -0.135 37.834 38.000 -0.051 0.000 1.054 226 I HN 0.282 nan 8.210 nan 0.000 0.407 227 S N 1.080 116.838 115.700 0.097 0.000 2.400 227 S HA -0.169 4.303 4.470 0.003 0.000 0.232 227 S C 1.879 176.588 174.600 0.180 0.000 1.025 227 S CA 1.158 59.454 58.200 0.160 0.000 0.993 227 S CB -0.803 62.542 63.200 0.242 0.000 0.808 227 S HN 0.404 nan 8.310 nan 0.000 0.478 228 L N 0.798 122.102 121.223 0.136 0.000 2.478 228 L HA 0.195 4.537 4.340 0.003 0.000 0.223 228 L C 2.394 179.343 176.870 0.131 0.000 1.140 228 L CA 0.636 55.575 54.840 0.164 0.000 0.842 228 L CB -0.467 41.598 42.059 0.009 0.000 0.953 228 L HN 0.418 nan 8.230 nan 0.000 0.452 229 A N -0.230 122.622 122.820 0.054 0.000 2.302 229 A HA 0.076 4.398 4.320 0.003 0.000 0.219 229 A C 1.987 179.599 177.584 0.047 0.000 1.243 229 A CA 0.204 52.264 52.037 0.038 0.000 0.856 229 A CB -0.304 18.695 19.000 -0.001 0.000 0.893 229 A HN 0.326 nan 8.150 nan 0.000 0.491 230 R N -1.563 118.979 120.500 0.070 0.000 2.221 230 R HA 0.128 4.470 4.340 0.003 0.000 0.195 230 R C 0.771 177.098 176.300 0.046 0.000 0.956 230 R CA 0.633 56.768 56.100 0.058 0.000 1.064 230 R CB 0.405 30.748 30.300 0.071 0.000 1.049 230 R HN 0.463 nan 8.270 nan 0.000 0.534 231 D N -0.526 119.909 120.400 0.058 0.000 2.578 231 D HA -0.176 4.466 4.640 0.003 0.000 0.179 231 D C 0.755 177.091 176.300 0.060 0.000 0.893 231 D CA 1.108 55.111 54.000 0.004 0.000 0.986 231 D CB -0.832 39.945 40.800 -0.038 0.000 1.035 231 D HN 0.321 nan 8.370 nan 0.000 0.473 232 E N 0.178 120.443 120.200 0.109 0.000 2.044 232 E HA -0.067 4.285 4.350 0.003 0.000 0.209 232 E C 1.598 178.351 176.600 0.254 0.000 0.917 232 E CA 1.486 57.962 56.400 0.128 0.000 0.963 232 E CB -0.437 29.316 29.700 0.087 0.000 0.919 232 E HN 0.345 nan 8.360 nan 0.000 0.528 233 Y N 1.317 121.682 120.300 0.108 0.000 2.765 233 Y HA -0.434 4.118 4.550 0.003 0.000 0.475 233 Y C 0.288 176.233 175.900 0.076 0.000 1.123 233 Y CA 2.835 61.009 58.100 0.123 0.000 2.832 233 Y CB -1.792 36.784 38.460 0.192 0.000 1.104 233 Y HN 0.652 nan 8.280 nan 0.000 0.602 234 N N 2.284 120.974 118.700 -0.016 0.000 2.580 234 N HA -0.204 4.538 4.740 0.003 0.000 0.301 234 N C -0.890 174.425 175.510 -0.326 0.000 1.276 234 N CA 1.581 54.577 53.050 -0.089 0.000 0.711 234 N CB -0.497 37.979 38.487 -0.017 0.000 0.978 234 N HN 0.682 nan 8.380 nan 0.000 0.538 235 E N 2.388 122.327 120.200 -0.434 0.000 2.308 235 E HA 0.458 4.810 4.350 0.003 0.000 0.275 235 E C -2.839 173.641 176.600 -0.200 0.000 0.890 235 E CA -1.768 54.372 56.400 -0.435 0.000 0.754 235 E CB 2.181 31.394 29.700 -0.812 0.000 1.207 235 E HN 0.225 nan 8.360 nan 0.000 0.426 236 P HA 0.331 nan 4.420 nan 0.000 0.294 236 P C 0.353 177.618 177.300 -0.058 0.000 1.294 236 P CA -0.474 62.585 63.100 -0.069 0.000 0.827 236 P CB 0.693 32.362 31.700 -0.052 0.000 0.992 237 I N 2.130 122.681 120.570 -0.032 0.000 4.004 237 I HA -0.184 3.988 4.170 0.003 0.000 0.336 237 I C 1.690 177.806 176.117 -0.002 0.000 1.124 237 I CA 0.498 61.791 61.300 -0.011 0.000 2.515 237 I CB -0.773 37.249 38.000 0.037 0.000 1.847 237 I HN 0.373 nan 8.210 nan 0.000 1.217 238 R N 2.908 123.396 120.500 -0.020 0.000 2.950 238 R HA -0.073 4.269 4.340 0.003 0.000 0.277 238 R C 1.122 177.431 176.300 0.016 0.000 0.984 238 R CA 1.164 57.259 56.100 -0.008 0.000 1.163 238 R CB 0.393 30.682 30.300 -0.018 0.000 1.094 238 R HN 0.462 nan 8.270 nan 0.000 0.482 239 T N 0.852 115.417 114.554 0.018 0.000 2.818 239 T HA 0.097 4.449 4.350 0.003 0.000 0.246 239 T C 0.252 174.973 174.700 0.035 0.000 1.036 239 T CA 0.404 62.521 62.100 0.029 0.000 1.160 239 T CB -0.188 68.695 68.868 0.026 0.000 0.869 239 T HN 0.690 nan 8.240 nan 0.000 0.419 240 R N 0.443 120.960 120.500 0.029 0.000 1.008 240 R HA -0.051 4.291 4.340 0.003 0.000 0.429 240 R C -1.532 174.793 176.300 0.042 0.000 1.364 240 R CA 0.298 56.418 56.100 0.033 0.000 1.225 240 R CB -0.809 29.513 30.300 0.037 0.000 3.501 240 R HN 0.533 nan 8.270 nan 0.000 0.510 241 V N 1.131 121.074 119.914 0.048 0.000 3.000 241 V HA 0.662 4.784 4.120 0.003 0.000 0.300 241 V C -0.467 175.680 176.094 0.088 0.000 1.251 241 V CA -1.144 61.196 62.300 0.066 0.000 0.972 241 V CB 1.756 33.621 31.823 0.071 0.000 1.065 241 V HN 0.878 nan 8.190 nan 0.000 0.431 242 R N 3.252 123.820 120.500 0.113 0.000 2.583 242 R HA 0.337 4.679 4.340 0.003 0.000 0.274 242 R C 0.985 177.414 176.300 0.215 0.000 0.998 242 R CA 0.427 56.618 56.100 0.152 0.000 1.081 242 R CB 0.565 30.972 30.300 0.177 0.000 0.940 242 R HN 0.832 nan 8.270 nan 0.000 0.413 243 K N 0.769 121.237 120.400 0.113 0.000 2.244 243 K HA 0.127 4.449 4.320 0.003 0.000 0.200 243 K C 0.244 176.731 176.600 -0.189 0.000 1.052 243 K CA 0.791 57.057 56.287 -0.035 0.000 0.980 243 K CB 0.163 32.632 32.500 -0.052 0.000 0.838 243 K HN 0.651 nan 8.250 nan 0.000 0.481 244 S N 0.493 116.203 115.700 0.017 0.000 2.549 244 S HA 0.637 5.109 4.470 0.003 0.000 0.280 244 S C -0.736 173.996 174.600 0.221 0.000 1.109 244 S CA -0.885 57.350 58.200 0.057 0.000 0.905 244 S CB 1.868 65.067 63.200 -0.000 0.000 1.081 244 S HN -0.045 nan 8.310 nan 0.000 0.477 245 I N 2.085 122.849 120.570 0.322 0.000 2.478 245 I HA 0.713 4.885 4.170 0.003 0.000 0.287 245 I C 0.449 176.708 176.117 0.237 0.000 1.042 245 I CA -0.077 61.387 61.300 0.274 0.000 1.067 245 I CB 1.255 39.427 38.000 0.286 0.000 1.233 245 I HN 1.086 nan 8.210 nan 0.000 0.431 246 G N 5.210 114.096 108.800 0.143 0.000 2.680 246 G HA2 0.801 4.763 3.960 0.003 0.000 0.290 246 G HA3 0.801 4.763 3.960 0.003 0.000 0.290 246 G C -1.432 173.524 174.900 0.093 0.000 1.355 246 G CA -0.754 44.394 45.100 0.080 0.000 0.903 246 G HN 0.510 nan 8.290 nan 0.000 0.474 247 R N -0.381 120.164 120.500 0.074 0.000 2.515 247 R HA 0.518 4.860 4.340 0.003 0.000 0.278 247 R C -1.333 175.004 176.300 0.063 0.000 1.107 247 R CA -0.648 55.504 56.100 0.086 0.000 0.945 247 R CB 0.981 31.358 30.300 0.129 0.000 1.219 247 R HN 0.761 nan 8.270 nan 0.000 0.434 248 I N 3.216 123.814 120.570 0.047 0.000 2.436 248 I HA 0.743 4.915 4.170 0.003 0.000 0.289 248 I C -0.265 175.864 176.117 0.020 0.000 1.010 248 I CA -1.273 60.043 61.300 0.028 0.000 1.098 248 I CB 1.822 39.827 38.000 0.009 0.000 1.266 248 I HN 0.474 nan 8.210 nan 0.000 0.434 249 V N 2.077 121.998 119.914 0.012 0.000 3.158 249 V HA 0.821 4.942 4.120 0.003 0.000 0.315 249 V C -0.267 175.765 176.094 -0.103 0.000 1.148 249 V CA -0.330 61.958 62.300 -0.020 0.000 1.042 249 V CB 2.038 33.877 31.823 0.025 0.000 1.101 249 V HN 0.847 nan 8.190 nan 0.000 0.448 250 T N 2.664 117.106 114.554 -0.187 0.000 2.881 250 T HA 0.662 5.013 4.350 0.003 0.000 0.290 250 T C -0.508 173.902 174.700 -0.484 0.000 1.000 250 T CA -0.404 61.539 62.100 -0.262 0.000 0.978 250 T CB 1.419 70.188 68.868 -0.165 0.000 0.997 250 T HN 0.769 nan 8.240 nan 0.000 0.443 251 M N 2.094 121.340 119.600 -0.590 0.000 2.472 251 M HA 0.449 4.931 4.480 0.003 0.000 0.331 251 M C 1.167 177.244 176.300 -0.372 0.000 1.170 251 M CA -1.015 53.713 55.300 -0.954 0.000 1.009 251 M CB 1.730 33.936 32.600 -0.656 0.000 1.672 251 M HN 0.406 nan 8.290 nan 0.000 0.453 252 K N 1.250 121.553 120.400 -0.161 0.000 2.519 252 K HA 0.000 4.322 4.320 0.003 0.000 0.196 252 K C -0.139 176.461 176.600 -0.001 0.000 1.041 252 K CA 0.930 57.209 56.287 -0.014 0.000 0.954 252 K CB 0.028 32.587 32.500 0.097 0.000 0.774 252 K HN 0.594 nan 8.250 nan 0.000 0.480 253 R N 0.462 120.954 120.500 -0.013 0.000 2.594 253 R HA 0.204 4.546 4.340 0.003 0.000 0.265 253 R C -0.851 175.442 176.300 -0.010 0.000 1.070 253 R CA -0.726 55.379 56.100 0.008 0.000 0.909 253 R CB 1.193 31.517 30.300 0.041 0.000 1.243 253 R HN 0.017 nan 8.270 nan 0.000 0.455 254 N N 0.852 119.548 118.700 -0.007 0.000 2.374 254 N HA 0.083 4.825 4.740 0.003 0.000 0.241 254 N C -0.478 175.036 175.510 0.006 0.000 1.262 254 N CA 0.634 53.679 53.050 -0.009 0.000 0.880 254 N CB 1.253 39.740 38.487 -0.001 0.000 1.105 254 N HN 0.377 nan 8.380 nan 0.000 0.438 255 S N -0.547 115.157 115.700 0.007 0.000 2.587 255 S HA 0.392 4.864 4.470 0.003 0.000 0.269 255 S C -0.142 174.464 174.600 0.009 0.000 1.154 255 S CA -0.663 57.547 58.200 0.016 0.000 0.824 255 S CB 1.419 64.639 63.200 0.034 0.000 1.118 255 S HN 0.617 nan 8.310 nan 0.000 0.462 256 R N 0.749 121.254 120.500 0.008 0.000 2.531 256 R HA 0.258 4.600 4.340 0.003 0.000 0.316 256 R C -0.105 176.195 176.300 -0.000 0.000 0.955 256 R CA -0.264 55.838 56.100 0.003 0.000 1.120 256 R CB 0.393 30.694 30.300 0.002 0.000 1.361 256 R HN 0.502 nan 8.270 nan 0.000 0.534 257 N N 1.159 119.860 118.700 0.001 0.000 2.479 257 N HA 0.054 4.796 4.740 0.003 0.000 0.285 257 N C 0.864 176.363 175.510 -0.018 0.000 1.075 257 N CA -0.087 52.959 53.050 -0.006 0.000 0.967 257 N CB 1.250 39.735 38.487 -0.003 0.000 1.137 257 N HN -0.036 nan 8.380 nan 0.000 0.472 258 L N 2.162 123.367 121.223 -0.031 0.000 2.156 258 L HA 0.008 4.350 4.340 0.003 0.000 0.208 258 L C 1.385 178.201 176.870 -0.090 0.000 1.095 258 L CA 1.271 56.075 54.840 -0.059 0.000 0.770 258 L CB -0.582 41.446 42.059 -0.052 0.000 0.914 258 L HN 0.615 nan 8.230 nan 0.000 0.439 259 E N -0.392 119.768 120.200 -0.066 0.000 2.489 259 E HA -0.059 4.293 4.350 0.003 0.000 0.193 259 E C 1.435 177.989 176.600 -0.077 0.000 1.057 259 E CA 0.239 56.592 56.400 -0.077 0.000 0.866 259 E CB 0.399 30.072 29.700 -0.045 0.000 0.916 259 E HN 0.540 nan 8.360 nan 0.000 0.500 260 E N -0.311 119.857 120.200 -0.053 0.000 2.330 260 E HA 0.179 4.531 4.350 0.003 0.000 0.200 260 E C 1.822 178.420 176.600 -0.002 0.000 0.922 260 E CA -0.019 56.367 56.400 -0.023 0.000 0.935 260 E CB 0.468 30.176 29.700 0.014 0.000 0.917 260 E HN 0.118 nan 8.360 nan 0.000 0.491 261 I N 0.989 121.547 120.570 -0.019 0.000 2.716 261 I HA -0.124 4.048 4.170 0.003 0.000 0.259 261 I C 1.874 177.924 176.117 -0.112 0.000 1.172 261 I CA 0.673 61.977 61.300 0.006 0.000 1.478 261 I CB -0.077 37.913 38.000 -0.017 0.000 1.104 261 I HN -0.018 nan 8.210 nan 0.000 0.439 262 K N 1.212 121.459 120.400 -0.255 0.000 2.032 262 K HA -0.142 4.180 4.320 0.003 0.000 0.209 262 K C -0.477 175.808 176.600 -0.525 0.000 1.048 262 K CA 1.611 57.564 56.287 -0.557 0.000 0.927 262 K CB -1.230 30.826 32.500 -0.740 0.000 0.712 262 K HN 0.308 nan 8.250 nan 0.000 0.441 263 P HA -0.193 nan 4.420 nan 0.000 0.214 263 P C 1.075 178.264 177.300 -0.186 0.000 1.163 263 P CA 1.587 64.539 63.100 -0.247 0.000 0.883 263 P CB -0.159 31.341 31.700 -0.333 0.000 0.788 264 Y N -0.164 120.112 120.300 -0.039 0.000 2.081 264 Y HA -0.197 4.354 4.550 0.002 0.000 0.280 264 Y C 2.703 178.604 175.900 0.002 0.000 1.163 264 Y CA 0.995 59.089 58.100 -0.010 0.000 1.135 264 Y CB -1.818 36.629 38.460 -0.022 0.000 0.970 264 Y HN -0.133 nan 8.280 nan 0.000 0.498 265 L N -0.797 120.480 121.223 0.090 0.000 1.932 265 L HA -0.234 4.108 4.340 0.003 0.000 0.217 265 L C 2.196 179.146 176.870 0.134 0.000 1.077 265 L CA 1.748 56.612 54.840 0.040 0.000 0.765 265 L CB -1.395 40.596 42.059 -0.113 0.000 0.888 265 L HN 0.103 nan 8.230 nan 0.000 0.433 266 F N 0.611 120.500 119.950 -0.102 0.000 2.106 266 F HA -0.314 4.216 4.527 0.004 0.000 0.299 266 F C 2.687 178.478 175.800 -0.015 0.000 1.082 266 F CA 1.773 59.651 58.000 -0.203 0.000 1.244 266 F CB -1.297 37.511 39.000 -0.321 0.000 0.997 266 F HN 0.238 nan 8.300 nan 0.000 0.486 267 R N 0.075 120.704 120.500 0.214 0.000 2.097 267 R HA -0.191 4.151 4.340 0.003 0.000 0.236 267 R C 2.431 178.859 176.300 0.212 0.000 1.135 267 R CA 1.598 57.812 56.100 0.189 0.000 0.934 267 R CB -1.196 29.203 30.300 0.165 0.000 0.846 267 R HN 0.280 nan 8.270 nan 0.000 0.431 268 A N 1.867 124.806 122.820 0.198 0.000 1.929 268 A HA -0.247 4.075 4.320 0.003 0.000 0.221 268 A C 2.253 179.992 177.584 0.259 0.000 1.211 268 A CA 2.046 54.196 52.037 0.189 0.000 0.657 268 A CB -0.879 18.203 19.000 0.137 0.000 0.827 268 A HN 0.302 nan 8.150 nan 0.000 0.462 269 I N -1.325 119.431 120.570 0.311 0.000 2.163 269 I HA -0.266 3.906 4.170 0.003 0.000 0.243 269 I C 2.538 178.954 176.117 0.499 0.000 1.085 269 I CA 1.913 63.499 61.300 0.478 0.000 1.347 269 I CB -0.777 37.550 38.000 0.545 0.000 1.044 269 I HN 0.309 nan 8.210 nan 0.000 0.408 270 E N 1.268 121.698 120.200 0.383 0.000 2.021 270 E HA -0.270 4.082 4.350 0.003 0.000 0.200 270 E C 1.988 178.785 176.600 0.330 0.000 1.015 270 E CA 1.773 58.356 56.400 0.307 0.000 0.824 270 E CB -0.195 29.635 29.700 0.217 0.000 0.762 270 E HN 0.363 nan 8.360 nan 0.000 0.454 271 E N -0.366 120.009 120.200 0.290 0.000 2.035 271 E HA -0.243 4.109 4.350 0.003 0.000 0.204 271 E C 2.021 178.807 176.600 0.310 0.000 1.025 271 E CA 2.256 58.832 56.400 0.294 0.000 0.835 271 E CB -0.159 29.675 29.700 0.224 0.000 0.764 271 E HN 0.258 nan 8.360 nan 0.000 0.457 272 S N -0.236 115.649 115.700 0.308 0.000 2.378 272 S HA -0.289 4.183 4.470 0.003 0.000 0.229 272 S C 1.967 176.735 174.600 0.279 0.000 1.052 272 S CA 1.772 60.172 58.200 0.333 0.000 1.084 272 S CB -0.932 62.581 63.200 0.523 0.000 0.950 272 S HN 0.402 nan 8.310 nan 0.000 0.440 273 Y N 0.412 120.853 120.300 0.237 0.000 2.421 273 Y HA -0.126 4.426 4.550 0.003 0.000 0.292 273 Y C 2.403 178.350 175.900 0.079 0.000 1.136 273 Y CA 1.133 59.272 58.100 0.064 0.000 1.255 273 Y CB -0.132 38.357 38.460 0.048 0.000 0.991 273 Y HN 0.414 nan 8.280 nan 0.000 0.552 274 Y N 0.621 121.043 120.300 0.205 0.000 2.420 274 Y HA -0.009 4.543 4.550 0.003 0.000 0.292 274 Y C 1.559 177.498 175.900 0.065 0.000 1.119 274 Y CA 1.068 59.235 58.100 0.112 0.000 1.229 274 Y CB -0.249 38.265 38.460 0.090 0.000 1.026 274 Y HN -0.103 nan 8.280 nan 0.000 0.554 275 K N 0.101 120.412 120.400 -0.149 0.000 2.418 275 K HA 0.052 4.374 4.320 0.003 0.000 0.195 275 K C 1.867 178.354 176.600 -0.188 0.000 1.035 275 K CA 0.506 56.628 56.287 -0.276 0.000 1.003 275 K CB 0.150 32.576 32.500 -0.122 0.000 0.793 275 K HN 0.357 nan 8.250 nan 0.000 0.494 276 L N 1.197 122.328 121.223 -0.154 0.000 2.044 276 L HA -0.103 4.239 4.340 0.003 0.000 0.205 276 L C 0.299 177.042 176.870 -0.213 0.000 1.075 276 L CA 0.499 55.189 54.840 -0.249 0.000 0.747 276 L CB -0.614 41.207 42.059 -0.396 0.000 0.903 276 L HN 0.307 nan 8.230 nan 0.000 0.435 277 D N 1.651 121.989 120.400 -0.104 0.000 7.675 277 D HA -0.276 4.366 4.640 0.003 0.000 0.092 277 D C 0.279 176.518 176.300 -0.102 0.000 0.970 277 D CA 0.741 54.706 54.000 -0.058 0.000 0.840 277 D CB 0.204 40.982 40.800 -0.038 0.000 1.604 277 D HN 0.265 nan 8.370 nan 0.000 0.906 278 K N 0.526 120.879 120.400 -0.078 0.000 3.379 278 K HA -0.205 4.117 4.320 0.003 0.000 0.300 278 K C -0.119 176.396 176.600 -0.143 0.000 1.302 278 K CA 0.908 57.142 56.287 -0.087 0.000 0.877 278 K CB -1.563 30.894 32.500 -0.072 0.000 1.343 278 K HN 0.717 nan 8.250 nan 0.000 0.488 279 R N -0.154 120.216 120.500 -0.216 0.000 2.621 279 R HA 0.574 4.916 4.340 0.003 0.000 0.284 279 R C -0.411 175.741 176.300 -0.246 0.000 0.998 279 R CA -0.789 55.118 56.100 -0.321 0.000 0.895 279 R CB 1.441 31.302 30.300 -0.732 0.000 1.195 279 R HN -0.013 nan 8.270 nan 0.000 0.450 280 I N 3.561 124.074 120.570 -0.095 0.000 2.382 280 I HA 0.312 4.484 4.170 0.003 0.000 0.285 280 I C -2.226 173.981 176.117 0.150 0.000 1.007 280 I CA -2.310 58.988 61.300 -0.003 0.000 1.142 280 I CB 1.844 39.864 38.000 0.034 0.000 1.289 280 I HN 0.219 nan 8.210 nan 0.000 0.453 281 P HA 0.168 nan 4.420 nan 0.000 0.276 281 P C -0.192 177.183 177.300 0.126 0.000 1.253 281 P CA -0.300 62.969 63.100 0.282 0.000 0.766 281 P CB 0.939 32.734 31.700 0.157 0.000 0.845 282 K N 1.558 122.027 120.400 0.114 0.000 2.393 282 K HA 0.337 4.659 4.320 0.003 0.000 0.193 282 K C 0.534 177.220 176.600 0.145 0.000 1.026 282 K CA 0.240 56.571 56.287 0.072 0.000 1.064 282 K CB 0.482 33.016 32.500 0.057 0.000 0.833 282 K HN 0.518 nan 8.250 nan 0.000 0.521 283 A N 1.010 123.936 122.820 0.177 0.000 2.574 283 A HA 0.578 4.900 4.320 0.003 0.000 0.297 283 A C -1.510 176.228 177.584 0.257 0.000 1.062 283 A CA -0.759 51.417 52.037 0.231 0.000 0.686 283 A CB 1.209 20.293 19.000 0.140 0.000 1.285 283 A HN 0.139 nan 8.150 nan 0.000 0.403 284 I N -0.098 120.598 120.570 0.210 0.000 3.264 284 I HA 0.843 5.015 4.170 0.003 0.000 0.309 284 I C -1.120 174.916 176.117 -0.135 0.000 1.099 284 I CA -1.005 60.369 61.300 0.123 0.000 0.989 284 I CB 2.328 40.439 38.000 0.184 0.000 1.250 284 I HN 0.884 nan 8.210 nan 0.000 0.478 285 H N 1.255 120.292 119.070 -0.055 0.000 3.155 285 H HA 0.413 4.971 4.556 0.003 0.000 0.328 285 H C -1.471 173.811 175.328 -0.076 0.000 1.059 285 H CA -0.360 55.660 56.048 -0.045 0.000 1.378 285 H CB 1.905 31.631 29.762 -0.059 0.000 1.998 285 H HN 0.227 nan 8.280 nan 0.000 0.480 286 V N 3.878 123.825 119.914 0.056 0.000 2.532 286 V HA 0.465 4.587 4.120 0.003 0.000 0.295 286 V C -0.346 175.778 176.094 0.049 0.000 1.041 286 V CA -0.753 61.566 62.300 0.030 0.000 0.926 286 V CB 1.767 33.603 31.823 0.022 0.000 0.992 286 V HN 0.502 nan 8.190 nan 0.000 0.457 287 V N 3.523 123.451 119.914 0.023 0.000 2.357 287 V HA 0.721 4.843 4.120 0.003 0.000 0.281 287 V C 0.291 176.386 176.094 0.002 0.000 1.015 287 V CA -0.486 61.822 62.300 0.014 0.000 0.827 287 V CB 1.110 32.930 31.823 -0.004 0.000 1.018 287 V HN 0.996 nan 8.190 nan 0.000 0.432 288 A N 4.004 126.826 122.820 0.003 0.000 2.295 288 A HA 0.854 5.176 4.320 0.003 0.000 0.318 288 A C -0.457 177.122 177.584 -0.008 0.000 1.134 288 A CA -0.591 51.443 52.037 -0.005 0.000 0.827 288 A CB 1.648 20.645 19.000 -0.004 0.000 1.136 288 A HN 0.615 nan 8.150 nan 0.000 0.493 289 V N 3.136 123.041 119.914 -0.014 0.000 2.293 289 V HA 0.276 4.398 4.120 0.003 0.000 0.275 289 V C 0.848 176.933 176.094 -0.014 0.000 1.021 289 V CA 0.105 62.395 62.300 -0.015 0.000 0.815 289 V CB 0.692 32.503 31.823 -0.020 0.000 1.025 289 V HN 1.204 nan 8.190 nan 0.000 0.448 290 T N 1.283 115.831 114.554 -0.010 0.000 2.816 290 T HA -0.130 4.222 4.350 0.003 0.000 0.342 290 T C 1.224 175.919 174.700 -0.009 0.000 1.066 290 T CA 0.539 62.634 62.100 -0.008 0.000 1.130 290 T CB 0.704 69.569 68.868 -0.005 0.000 1.074 290 T HN 0.672 nan 8.240 nan 0.000 0.525 291 E N 2.020 122.216 120.200 -0.007 0.000 2.013 291 E HA -0.219 4.133 4.350 0.003 0.000 0.202 291 E C 1.520 178.118 176.600 -0.003 0.000 1.018 291 E CA 2.275 58.672 56.400 -0.005 0.000 0.834 291 E CB -0.812 28.887 29.700 -0.002 0.000 0.770 291 E HN 1.017 nan 8.360 nan 0.000 0.459 292 D N 1.267 121.666 120.400 -0.001 0.000 2.404 292 D HA -0.133 4.509 4.640 0.003 0.000 0.256 292 D C 1.107 177.406 176.300 -0.001 0.000 1.189 292 D CA 0.155 54.154 54.000 -0.000 0.000 0.965 292 D CB -0.178 40.622 40.800 -0.000 0.000 0.901 292 D HN 0.202 nan 8.370 nan 0.000 0.517 293 L N -0.622 120.599 121.223 -0.003 0.000 4.351 293 L HA -0.198 4.144 4.340 0.003 0.000 0.410 293 L C -0.895 175.971 176.870 -0.006 0.000 1.150 293 L CA 0.809 55.646 54.840 -0.005 0.000 0.961 293 L CB -1.683 40.375 42.059 -0.002 0.000 2.130 293 L HN 0.391 nan 8.230 nan 0.000 0.787 294 D N 0.286 120.682 120.400 -0.006 0.000 2.228 294 D HA 0.481 5.123 4.640 0.003 0.000 0.247 294 D C 0.199 176.494 176.300 -0.008 0.000 0.995 294 D CA -0.415 53.581 54.000 -0.006 0.000 0.903 294 D CB 1.732 42.529 40.800 -0.005 0.000 1.205 294 D HN 0.315 nan 8.370 nan 0.000 0.459 295 I N 2.258 122.823 120.570 -0.008 0.000 2.474 295 I HA 0.413 4.585 4.170 0.003 0.000 0.287 295 I C -1.001 175.113 176.117 -0.005 0.000 1.048 295 I CA -0.415 60.880 61.300 -0.009 0.000 1.383 295 I CB 1.080 39.072 38.000 -0.014 0.000 1.412 295 I HN 0.121 nan 8.210 nan 0.000 0.531 296 V N 7.786 127.699 119.914 -0.002 0.000 2.516 296 V HA 0.461 4.583 4.120 0.003 0.000 0.271 296 V C -0.207 175.896 176.094 0.015 0.000 0.992 296 V CA 0.373 62.675 62.300 0.005 0.000 0.857 296 V CB 1.037 32.863 31.823 0.004 0.000 1.047 296 V HN 0.992 nan 8.190 nan 0.000 0.455 297 S N 6.533 122.248 115.700 0.025 0.000 2.718 297 S HA 0.821 5.293 4.470 0.003 0.000 0.292 297 S C -0.229 174.425 174.600 0.091 0.000 1.125 297 S CA -0.879 57.355 58.200 0.057 0.000 1.013 297 S CB 2.098 65.335 63.200 0.062 0.000 1.192 297 S HN 0.759 nan 8.310 nan 0.000 0.535 298 R N 0.176 120.768 120.500 0.153 0.000 3.119 298 R HA 0.304 4.646 4.340 0.003 0.000 0.294 298 R C -0.241 176.061 176.300 0.003 0.000 1.267 298 R CA -0.068 56.083 56.100 0.085 0.000 1.078 298 R CB 0.992 31.310 30.300 0.031 0.000 1.320 298 R HN 0.976 nan 8.270 nan 0.000 0.380 299 G N 1.123 109.849 108.800 -0.124 0.000 2.531 299 G HA2 0.694 4.656 3.960 0.003 0.000 0.313 299 G HA3 0.694 4.656 3.960 0.003 0.000 0.313 299 G C -0.793 173.814 174.900 -0.489 0.000 1.238 299 G CA -0.169 44.314 45.100 -1.028 0.000 0.994 299 G HN 0.324 nan 8.290 nan 0.000 0.493 300 R N -1.216 119.012 120.500 -0.453 0.000 2.633 300 R HA 0.435 4.777 4.340 0.003 0.000 0.256 300 R C -1.141 175.073 176.300 -0.144 0.000 1.131 300 R CA -0.383 55.563 56.100 -0.258 0.000 0.994 300 R CB 0.738 30.916 30.300 -0.203 0.000 1.261 300 R HN 0.609 nan 8.270 nan 0.000 0.446 301 T N 4.287 118.712 114.554 -0.214 0.000 2.925 301 T HA 0.801 5.153 4.350 0.003 0.000 0.285 301 T C -1.038 173.546 174.700 -0.193 0.000 1.021 301 T CA -0.061 62.026 62.100 -0.022 0.000 1.042 301 T CB 0.468 69.318 68.868 -0.031 0.000 1.037 301 T HN 0.296 nan 8.240 nan 0.000 0.481 302 F N 1.325 121.190 119.950 -0.142 0.000 2.626 302 F HA 0.423 4.952 4.527 0.003 0.000 0.311 302 F C -1.934 173.691 175.800 -0.291 0.000 1.088 302 F CA -2.523 55.327 58.000 -0.251 0.000 0.949 302 F CB 1.119 39.835 39.000 -0.473 0.000 1.322 302 F HN 0.273 nan 8.300 nan 0.000 0.461 303 P HA 0.054 nan 4.420 nan 0.000 0.269 303 P C -0.910 176.438 177.300 0.080 0.000 1.461 303 P CA 0.939 64.059 63.100 0.033 0.000 0.809 303 P CB -0.603 31.162 31.700 0.109 0.000 1.503 304 H N -4.231 114.914 119.070 0.124 0.000 2.916 304 H HA 0.614 5.172 4.556 0.003 0.000 0.260 304 H C -0.483 174.874 175.328 0.048 0.000 1.502 304 H CA -1.011 55.079 56.048 0.071 0.000 1.171 304 H CB -0.134 29.658 29.762 0.050 0.000 1.885 304 H HN -0.066 nan 8.280 nan 0.000 0.641 305 G N -0.311 108.633 108.800 0.239 0.000 2.462 305 G HA2 0.558 4.520 3.960 0.003 0.000 0.319 305 G HA3 0.558 4.520 3.960 0.003 0.000 0.319 305 G C -0.818 174.181 174.900 0.164 0.000 1.171 305 G CA -1.007 44.170 45.100 0.128 0.000 0.920 305 G HN 0.595 nan 8.290 nan 0.000 0.499 306 I N 1.667 122.252 120.570 0.025 0.000 2.312 306 I HA 0.194 4.366 4.170 0.003 0.000 0.290 306 I C 0.706 176.871 176.117 0.080 0.000 1.008 306 I CA -0.394 60.893 61.300 -0.021 0.000 1.226 306 I CB 1.478 39.424 38.000 -0.090 0.000 1.371 306 I HN 0.466 nan 8.210 nan 0.000 0.468 307 S N 4.296 120.018 115.700 0.036 0.000 2.584 307 S HA 0.185 4.656 4.470 0.003 0.000 0.273 307 S C 1.042 175.624 174.600 -0.030 0.000 1.311 307 S CA -0.837 57.365 58.200 0.004 0.000 1.034 307 S CB 1.608 64.773 63.200 -0.059 0.000 0.939 307 S HN 0.694 nan 8.310 nan 0.000 0.513 308 K N 1.321 121.544 120.400 -0.295 0.000 2.242 308 K HA -0.246 4.076 4.320 0.003 0.000 0.206 308 K C 1.423 177.873 176.600 -0.249 0.000 1.045 308 K CA 2.104 58.121 56.287 -0.448 0.000 0.930 308 K CB -0.337 31.621 32.500 -0.903 0.000 0.726 308 K HN 0.748 nan 8.250 nan 0.000 0.462 309 E N -0.798 119.275 120.200 -0.212 0.000 2.046 309 E HA -0.072 4.279 4.350 0.003 0.000 0.190 309 E C 1.970 178.581 176.600 0.019 0.000 0.982 309 E CA 1.763 58.082 56.400 -0.135 0.000 0.800 309 E CB -0.461 29.169 29.700 -0.117 0.000 0.756 309 E HN 0.291 nan 8.360 nan 0.000 0.449 310 T N 0.975 115.543 114.554 0.024 0.000 2.595 310 T HA -0.261 4.091 4.350 0.003 0.000 0.264 310 T C 1.971 176.765 174.700 0.157 0.000 1.058 310 T CA 1.775 63.915 62.100 0.066 0.000 1.166 310 T CB -0.724 68.135 68.868 -0.015 0.000 0.863 310 T HN 0.300 nan 8.240 nan 0.000 0.415 311 A N 0.578 123.526 122.820 0.214 0.000 1.909 311 A HA -0.259 4.063 4.320 0.003 0.000 0.221 311 A C 2.053 179.896 177.584 0.432 0.000 1.223 311 A CA 2.252 54.531 52.037 0.403 0.000 0.658 311 A CB -1.457 17.893 19.000 0.582 0.000 0.831 311 A HN 0.682 nan 8.150 nan 0.000 0.462 312 Y N -0.249 120.126 120.300 0.126 0.000 2.049 312 Y HA -0.260 4.292 4.550 0.004 0.000 0.277 312 Y C 3.257 179.268 175.900 0.183 0.000 1.143 312 Y CA 1.631 59.767 58.100 0.061 0.000 1.115 312 Y CB -0.371 37.972 38.460 -0.194 0.000 0.975 312 Y HN 0.494 nan 8.280 nan 0.000 0.487 313 S N 0.230 116.102 115.700 0.287 0.000 2.389 313 S HA -0.351 4.121 4.470 0.003 0.000 0.229 313 S C 1.948 176.674 174.600 0.211 0.000 1.048 313 S CA 2.108 60.441 58.200 0.221 0.000 1.117 313 S CB -0.544 62.758 63.200 0.170 0.000 1.020 313 S HN 0.449 nan 8.310 nan 0.000 0.430 314 E N 0.661 120.998 120.200 0.229 0.000 2.265 314 E HA -0.007 4.345 4.350 0.003 0.000 0.196 314 E C 2.196 178.914 176.600 0.197 0.000 0.996 314 E CA 0.981 57.522 56.400 0.235 0.000 0.832 314 E CB -0.719 29.179 29.700 0.329 0.000 0.756 314 E HN 0.503 nan 8.360 nan 0.000 0.491 315 S N -1.242 114.590 115.700 0.220 0.000 2.383 315 S HA -0.091 4.381 4.470 0.003 0.000 0.227 315 S C 1.864 176.536 174.600 0.120 0.000 1.026 315 S CA 1.086 59.393 58.200 0.179 0.000 0.981 315 S CB -0.107 63.227 63.200 0.224 0.000 0.818 315 S HN 0.181 nan 8.310 nan 0.000 0.472 316 V N 2.231 122.225 119.914 0.133 0.000 2.295 316 V HA -0.184 3.938 4.120 0.003 0.000 0.246 316 V C 2.390 178.517 176.094 0.055 0.000 1.049 316 V CA 1.746 64.083 62.300 0.061 0.000 1.024 316 V CB -0.782 31.082 31.823 0.068 0.000 0.648 316 V HN 0.429 nan 8.190 nan 0.000 0.447 317 K N 0.333 120.781 120.400 0.080 0.000 2.000 317 K HA -0.210 4.112 4.320 0.003 0.000 0.218 317 K C 2.161 178.788 176.600 0.045 0.000 1.053 317 K CA 2.022 58.347 56.287 0.064 0.000 0.946 317 K CB -0.691 31.860 32.500 0.084 0.000 0.723 317 K HN 0.345 nan 8.250 nan 0.000 0.446 318 L N 0.848 122.102 121.223 0.053 0.000 2.051 318 L HA -0.255 4.087 4.340 0.003 0.000 0.214 318 L C 2.648 179.530 176.870 0.021 0.000 1.076 318 L CA 0.950 55.807 54.840 0.028 0.000 0.758 318 L CB -0.713 41.361 42.059 0.024 0.000 0.890 318 L HN 0.234 nan 8.230 nan 0.000 0.433 319 L N -0.353 120.882 121.223 0.021 0.000 2.017 319 L HA -0.219 4.123 4.340 0.003 0.000 0.208 319 L C 2.649 179.520 176.870 0.001 0.000 1.073 319 L CA 1.658 56.501 54.840 0.005 0.000 0.745 319 L CB -0.536 41.517 42.059 -0.011 0.000 0.894 319 L HN 0.224 nan 8.230 nan 0.000 0.432 320 Q N -0.242 119.561 119.800 0.004 0.000 2.045 320 Q HA -0.307 4.035 4.340 0.003 0.000 0.206 320 Q C 2.350 178.353 176.000 0.005 0.000 0.991 320 Q CA 2.172 57.977 55.803 0.003 0.000 0.851 320 Q CB -0.384 28.359 28.738 0.008 0.000 0.911 320 Q HN 0.503 nan 8.270 nan 0.000 0.418 321 K N 0.550 120.955 120.400 0.008 0.000 2.160 321 K HA -0.159 4.163 4.320 0.003 0.000 0.206 321 K C 1.878 178.481 176.600 0.004 0.000 1.047 321 K CA 0.997 57.287 56.287 0.005 0.000 0.930 321 K CB -0.023 32.480 32.500 0.004 0.000 0.720 321 K HN 0.234 nan 8.250 nan 0.000 0.450 322 I N 0.498 121.072 120.570 0.005 0.000 2.617 322 I HA -0.178 3.994 4.170 0.003 0.000 0.256 322 I C 1.243 177.361 176.117 0.003 0.000 1.167 322 I CA 0.644 61.948 61.300 0.005 0.000 1.469 322 I CB 0.106 38.110 38.000 0.007 0.000 1.098 322 I HN 0.117 nan 8.210 nan 0.000 0.436 323 L N 0.532 121.755 121.223 0.001 0.000 2.718 323 L HA 0.009 4.351 4.340 0.003 0.000 0.242 323 L C 1.435 178.306 176.870 0.001 0.000 1.203 323 L CA 0.505 55.345 54.840 0.000 0.000 1.011 323 L CB -0.289 41.769 42.059 -0.002 0.000 1.250 323 L HN 0.228 nan 8.230 nan 0.000 0.437 324 E N -0.597 119.604 120.200 0.002 0.000 3.161 324 E HA 0.021 4.373 4.350 0.003 0.000 0.197 324 E C 0.901 177.502 176.600 0.002 0.000 1.204 324 E CA -0.102 56.299 56.400 0.002 0.000 1.180 324 E CB 0.206 29.907 29.700 0.002 0.000 2.346 324 E HN 0.377 nan 8.360 nan 0.000 0.537 325 E N 1.200 121.401 120.200 0.002 0.000 2.526 325 E HA -0.071 4.281 4.350 0.003 0.000 0.205 325 E C -0.578 176.023 176.600 0.002 0.000 1.104 325 E CA 0.646 57.047 56.400 0.002 0.000 0.899 325 E CB -0.051 29.650 29.700 0.002 0.000 0.838 325 E HN 0.112 nan 8.360 nan 0.000 0.564 326 D N -0.973 119.428 120.400 0.002 0.000 2.615 326 D HA 0.148 4.790 4.640 0.003 0.000 0.267 326 D C -0.796 175.504 176.300 0.001 0.000 1.236 326 D CA -0.607 53.394 54.000 0.001 0.000 0.839 326 D CB 1.257 42.058 40.800 0.001 0.000 1.380 326 D HN -0.016 nan 8.370 nan 0.000 0.433 327 E N -0.296 119.905 120.200 0.001 0.000 2.866 327 E HA 0.219 4.571 4.350 0.003 0.000 0.149 327 E C 0.215 176.816 176.600 0.001 0.000 0.884 327 E CA -0.283 56.117 56.400 0.001 0.000 1.393 327 E CB -0.276 29.425 29.700 0.001 0.000 0.986 327 E HN 0.088 nan 8.360 nan 0.000 0.440 328 R N 1.751 122.251 120.500 0.000 0.000 1.240 328 R HA 0.416 4.758 4.340 0.003 0.000 0.091 328 R C -0.100 176.200 176.300 0.000 0.000 0.586 328 R CA 0.692 56.792 56.100 0.000 0.000 1.956 328 R CB -0.006 30.294 30.300 -0.001 0.000 0.524 328 R HN 0.040 nan 8.270 nan 0.000 0.749 329 K N -0.509 119.890 120.400 -0.001 0.000 2.579 329 K HA 0.302 4.624 4.320 0.003 0.000 0.257 329 K C -1.426 175.171 176.600 -0.005 0.000 0.950 329 K CA -0.200 56.087 56.287 -0.001 0.000 0.862 329 K CB 1.734 34.234 32.500 0.001 0.000 1.317 329 K HN 0.127 nan 8.250 nan 0.000 0.436 330 I N 3.519 124.085 120.570 -0.007 0.000 2.396 330 I HA 0.224 4.396 4.170 0.003 0.000 0.289 330 I C 1.368 177.470 176.117 -0.024 0.000 1.056 330 I CA -0.211 61.081 61.300 -0.013 0.000 1.365 330 I CB 0.923 38.917 38.000 -0.010 0.000 1.407 330 I HN 0.632 nan 8.210 nan 0.000 0.509 331 R N 6.817 127.297 120.500 -0.033 0.000 1.950 331 R HA 0.281 4.622 4.340 0.003 0.000 0.197 331 R C 0.291 176.539 176.300 -0.087 0.000 1.471 331 R CA -0.172 55.895 56.100 -0.054 0.000 1.156 331 R CB 0.131 30.406 30.300 -0.042 0.000 0.905 331 R HN 0.494 nan 8.270 nan 0.000 0.489 332 R N 0.716 121.168 120.500 -0.079 0.000 2.537 332 R HA 0.211 4.553 4.340 0.003 0.000 0.280 332 R C -0.573 175.695 176.300 -0.054 0.000 1.058 332 R CA -0.141 55.909 56.100 -0.083 0.000 1.057 332 R CB 0.381 30.645 30.300 -0.061 0.000 0.973 332 R HN 0.309 nan 8.270 nan 0.000 0.438 333 I N 0.510 121.054 120.570 -0.045 0.000 2.722 333 I HA 0.648 4.820 4.170 0.003 0.000 0.295 333 I C -0.405 175.718 176.117 0.009 0.000 1.161 333 I CA -0.480 60.813 61.300 -0.011 0.000 1.032 333 I CB 2.167 40.168 38.000 0.002 0.000 1.244 333 I HN 0.792 nan 8.210 nan 0.000 0.421 334 G N 4.854 113.661 108.800 0.011 0.000 2.634 334 G HA2 0.718 4.680 3.960 0.003 0.000 0.309 334 G HA3 0.718 4.680 3.960 0.003 0.000 0.309 334 G C -1.779 173.116 174.900 -0.009 0.000 1.299 334 G CA 0.013 45.123 45.100 0.016 0.000 0.798 334 G HN 1.446 nan 8.290 nan 0.000 0.490 335 V N -1.991 117.897 119.914 -0.043 0.000 3.000 335 V HA 0.876 4.997 4.120 0.003 0.000 0.300 335 V C -1.420 174.525 176.094 -0.248 0.000 1.251 335 V CA -1.102 61.099 62.300 -0.165 0.000 0.972 335 V CB 2.072 33.720 31.823 -0.291 0.000 1.065 335 V HN 0.923 nan 8.190 nan 0.000 0.431 336 R N 3.113 123.451 120.500 -0.270 0.000 2.828 336 R HA 0.779 5.121 4.340 0.003 0.000 0.264 336 R C -1.833 174.273 176.300 -0.324 0.000 1.022 336 R CA -0.554 55.439 56.100 -0.179 0.000 1.021 336 R CB 2.056 32.328 30.300 -0.048 0.000 1.163 336 R HN 0.743 nan 8.270 nan 0.000 0.494 337 F N -0.366 119.651 119.950 0.112 0.000 2.605 337 F HA 0.300 4.829 4.527 0.003 0.000 0.320 337 F C -0.303 175.504 175.800 0.012 0.000 1.159 337 F CA -0.534 57.534 58.000 0.114 0.000 0.999 337 F CB 1.973 41.050 39.000 0.128 0.000 1.258 337 F HN 0.545 nan 8.300 nan 0.000 0.464 338 S N 1.098 116.834 115.700 0.061 0.000 2.671 338 S HA 0.617 5.089 4.470 0.003 0.000 0.277 338 S C -1.103 173.294 174.600 -0.338 0.000 1.165 338 S CA -1.437 56.549 58.200 -0.355 0.000 0.822 338 S CB 2.294 65.400 63.200 -0.156 0.000 1.150 338 S HN 0.556 nan 8.310 nan 0.000 0.479 339 K N 0.212 120.366 120.400 -0.411 0.000 3.278 339 K HA -0.160 4.162 4.320 0.003 0.000 0.270 339 K C -1.166 175.416 176.600 -0.030 0.000 0.955 339 K CA 0.405 56.578 56.287 -0.190 0.000 0.723 339 K CB -2.076 30.392 32.500 -0.054 0.000 1.382 339 K HN 0.446 nan 8.250 nan 0.000 0.461 340 F N 0.671 120.637 119.950 0.026 0.000 2.578 340 F HA 0.019 4.547 4.527 0.003 0.000 0.376 340 F C 2.185 177.990 175.800 0.009 0.000 1.085 340 F CA -0.758 57.244 58.000 0.005 0.000 1.260 340 F CB 0.010 39.009 39.000 -0.001 0.000 1.095 340 F HN 0.097 nan 8.300 nan 0.000 0.573 341 I N 1.261 121.956 120.570 0.209 0.000 2.614 341 I HA -0.069 4.103 4.170 0.003 0.000 0.258 341 I C 1.147 177.324 176.117 0.100 0.000 1.189 341 I CA 1.373 62.746 61.300 0.121 0.000 1.462 341 I CB -0.502 37.547 38.000 0.081 0.000 1.092 341 I HN 0.777 nan 8.210 nan 0.000 0.442 342 E N 0.000 120.255 120.200 0.092 0.000 2.725 342 E HA 0.000 4.352 4.350 0.003 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440