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 2jej_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.629 32.600 0.047 0.000 1.302 2 I N 4.522 125.142 120.570 0.084 0.000 2.389 2 I HA 0.584 4.755 4.170 0.002 0.000 0.288 2 I C -0.924 175.302 176.117 0.180 0.000 0.999 2 I CA -1.015 60.378 61.300 0.155 0.000 1.129 2 I CB 1.963 40.028 38.000 0.108 0.000 1.288 2 I HN 0.359 nan 8.210 nan 0.000 0.444 3 V N 7.152 127.205 119.914 0.231 0.000 2.459 3 V HA 0.437 4.558 4.120 0.002 0.000 0.295 3 V C -0.346 175.896 176.094 0.247 0.000 1.029 3 V CA -0.655 61.788 62.300 0.239 0.000 0.874 3 V CB 2.291 34.275 31.823 0.268 0.000 0.985 3 V HN 0.511 nan 8.190 nan 0.000 0.438 4 L N 5.559 126.917 121.223 0.224 0.000 2.316 4 L HA 0.632 4.973 4.340 0.002 0.000 0.280 4 L C -1.285 175.690 176.870 0.176 0.000 1.006 4 L CA -0.461 54.481 54.840 0.170 0.000 0.836 4 L CB 1.125 43.245 42.059 0.102 0.000 1.221 4 L HN 0.653 nan 8.230 nan 0.000 0.418 5 F N 5.915 125.843 119.950 -0.036 0.000 2.443 5 F HA 0.680 5.209 4.527 0.003 0.000 0.335 5 F C -1.072 174.607 175.800 -0.201 0.000 1.104 5 F CA -0.526 57.346 58.000 -0.215 0.000 1.013 5 F CB 1.578 40.399 39.000 -0.298 0.000 1.136 5 F HN 0.103 nan 8.300 nan 0.000 0.470 6 V N 5.733 125.065 119.914 -0.970 0.000 2.487 6 V HA 0.345 4.466 4.120 0.002 0.000 0.298 6 V C -1.083 174.319 176.094 -1.154 0.000 1.028 6 V CA -0.785 61.059 62.300 -0.759 0.000 0.860 6 V CB 1.597 33.210 31.823 -0.350 0.000 0.991 6 V HN 0.750 nan 8.190 nan 0.000 0.427 7 D N 3.926 123.851 120.400 -0.793 0.000 2.696 7 D HA 0.374 5.015 4.640 0.002 0.000 0.251 7 D C -1.042 175.120 176.300 -0.231 0.000 1.188 7 D CA -0.383 53.221 54.000 -0.661 0.000 0.876 7 D CB 1.576 42.140 40.800 -0.393 0.000 1.334 7 D HN 0.171 nan 8.370 nan 0.000 0.540 8 F N 1.649 121.420 119.950 -0.298 0.000 2.471 8 F HA 0.199 4.727 4.527 0.002 0.000 0.353 8 F C 1.183 176.950 175.800 -0.054 0.000 1.113 8 F CA -0.685 57.192 58.000 -0.205 0.000 1.262 8 F CB 0.167 38.953 39.000 -0.355 0.000 1.146 8 F HN 0.136 nan 8.300 nan 0.000 0.578 9 D N 1.909 122.412 120.400 0.171 0.000 2.350 9 D HA 0.042 4.683 4.640 0.002 0.000 0.249 9 D C 0.319 176.669 176.300 0.084 0.000 1.119 9 D CA -0.036 54.083 54.000 0.198 0.000 0.886 9 D CB 0.089 41.013 40.800 0.207 0.000 1.195 9 D HN 0.617 nan 8.370 nan 0.000 0.437 10 Y N 0.064 120.538 120.300 0.290 0.000 2.952 10 Y HA -0.363 4.187 4.550 0.001 0.000 0.219 10 Y C 0.875 176.870 175.900 0.160 0.000 1.085 10 Y CA -0.443 57.769 58.100 0.187 0.000 0.872 10 Y CB -2.187 36.397 38.460 0.206 0.000 1.114 10 Y HN 0.282 nan 8.280 nan 0.000 0.482 11 F N 1.396 121.299 119.950 -0.080 0.000 2.037 11 F HA -0.370 4.158 4.527 0.002 0.000 0.296 11 F C 2.190 177.949 175.800 -0.068 0.000 1.132 11 F CA 2.263 60.224 58.000 -0.064 0.000 1.211 11 F CB -0.851 38.212 39.000 0.105 0.000 0.951 11 F HN 0.380 nan 8.300 nan 0.000 0.503 12 Y N 0.100 120.064 120.300 -0.560 0.000 2.128 12 Y HA -0.159 4.392 4.550 0.002 0.000 0.284 12 Y C 2.651 178.100 175.900 -0.752 0.000 1.154 12 Y CA 0.920 58.363 58.100 -1.094 0.000 1.149 12 Y CB -1.782 36.198 38.460 -0.800 0.000 0.976 12 Y HN 0.185 nan 8.280 nan 0.000 0.505 13 A N -0.429 122.307 122.820 -0.140 0.000 1.930 13 A HA -0.223 4.097 4.320 0.002 0.000 0.217 13 A C 2.284 179.858 177.584 -0.017 0.000 1.175 13 A CA 1.574 53.614 52.037 0.004 0.000 0.627 13 A CB -0.762 18.356 19.000 0.197 0.000 0.815 13 A HN 0.526 nan 8.150 nan 0.000 0.443 14 Q N -0.269 119.390 119.800 -0.235 0.000 2.119 14 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 14 Q C 1.866 177.720 176.000 -0.243 0.000 0.972 14 Q CA 1.650 57.233 55.803 -0.366 0.000 0.847 14 Q CB -0.156 28.058 28.738 -0.873 0.000 0.903 14 Q HN 0.410 nan 8.270 nan 0.000 0.433 15 V N 1.365 121.057 119.914 -0.370 0.000 2.407 15 V HA -0.217 3.904 4.120 0.002 0.000 0.248 15 V C 2.148 178.180 176.094 -0.103 0.000 1.055 15 V CA 1.772 63.905 62.300 -0.278 0.000 1.049 15 V CB -0.430 31.134 31.823 -0.431 0.000 0.662 15 V HN 0.367 nan 8.190 nan 0.000 0.455 16 E N -0.001 120.152 120.200 -0.080 0.000 2.150 16 E HA -0.206 4.145 4.350 0.002 0.000 0.193 16 E C 2.180 178.790 176.600 0.017 0.000 0.985 16 E CA 1.041 57.453 56.400 0.019 0.000 0.814 16 E CB -0.115 29.613 29.700 0.047 0.000 0.752 16 E HN 0.706 nan 8.360 nan 0.000 0.466 17 E N 0.283 120.491 120.200 0.014 0.000 2.107 17 E HA -0.088 4.263 4.350 0.002 0.000 0.191 17 E C 2.197 178.806 176.600 0.016 0.000 0.982 17 E CA 0.631 57.053 56.400 0.037 0.000 0.809 17 E CB 0.136 29.887 29.700 0.084 0.000 0.756 17 E HN 0.005 nan 8.360 nan 0.000 0.459 18 V N 1.063 120.971 119.914 -0.011 0.000 2.343 18 V HA -0.226 3.895 4.120 0.002 0.000 0.247 18 V C 2.006 178.098 176.094 -0.003 0.000 1.051 18 V CA 1.288 63.579 62.300 -0.014 0.000 1.036 18 V CB -0.208 31.593 31.823 -0.036 0.000 0.654 18 V HN 0.212 nan 8.190 nan 0.000 0.451 19 L N -0.006 121.217 121.223 0.001 0.000 2.313 19 L HA 0.114 4.455 4.340 0.002 0.000 0.214 19 L C 1.066 177.944 176.870 0.014 0.000 1.119 19 L CA 1.288 56.133 54.840 0.009 0.000 0.809 19 L CB -0.565 41.504 42.059 0.016 0.000 0.933 19 L HN 0.392 nan 8.230 nan 0.000 0.449 20 N N -0.592 118.119 118.700 0.018 0.000 2.725 20 N HA 0.166 4.907 4.740 0.002 0.000 0.248 20 N C -2.124 173.400 175.510 0.023 0.000 1.402 20 N CA -1.527 51.535 53.050 0.021 0.000 0.766 20 N CB 1.105 39.608 38.487 0.026 0.000 1.223 20 N HN -0.154 nan 8.380 nan 0.000 0.515 21 P HA -0.146 nan 4.420 nan 0.000 0.222 21 P C 0.991 178.305 177.300 0.024 0.000 1.142 21 P CA 0.954 64.068 63.100 0.023 0.000 0.788 21 P CB 0.129 31.840 31.700 0.017 0.000 0.767 22 S N -0.858 114.855 115.700 0.022 0.000 2.507 22 S HA -0.049 4.422 4.470 0.002 0.000 0.235 22 S C 1.905 176.519 174.600 0.024 0.000 0.988 22 S CA 0.474 58.686 58.200 0.021 0.000 0.944 22 S CB -1.402 61.809 63.200 0.019 0.000 0.762 22 S HN 0.140 nan 8.310 nan 0.000 0.526 23 L N -0.017 121.223 121.223 0.028 0.000 2.313 23 L HA 0.166 4.507 4.340 0.002 0.000 0.214 23 L C 1.405 178.297 176.870 0.035 0.000 1.119 23 L CA 0.281 55.140 54.840 0.031 0.000 0.809 23 L CB -0.318 41.763 42.059 0.036 0.000 0.933 23 L HN 0.135 nan 8.230 nan 0.000 0.449 24 K N 0.958 121.383 120.400 0.041 0.000 2.524 24 K HA 0.019 4.340 4.320 0.002 0.000 0.279 24 K C 1.117 177.737 176.600 0.032 0.000 0.993 24 K CA 1.107 57.422 56.287 0.047 0.000 1.030 24 K CB 0.457 32.984 32.500 0.045 0.000 0.891 24 K HN 0.309 nan 8.250 nan 0.000 0.488 25 G N 2.890 111.707 108.800 0.028 0.000 2.225 25 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 25 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 25 G C -0.017 174.896 174.900 0.022 0.000 0.988 25 G CA 0.505 45.618 45.100 0.020 0.000 0.625 25 G HN 0.545 nan 8.290 nan 0.000 0.527 26 K N 0.710 121.121 120.400 0.019 0.000 2.166 26 K HA 0.540 4.861 4.320 0.002 0.000 0.245 26 K C -2.890 173.712 176.600 0.003 0.000 0.967 26 K CA -2.190 54.105 56.287 0.015 0.000 0.863 26 K CB 1.821 34.327 32.500 0.009 0.000 1.107 26 K HN -0.065 nan 8.250 nan 0.000 0.436 27 P HA 0.075 nan 4.420 nan 0.000 0.271 27 P C -1.090 176.160 177.300 -0.084 0.000 1.220 27 P CA -0.206 62.878 63.100 -0.026 0.000 0.768 27 P CB 0.634 32.326 31.700 -0.015 0.000 0.848 28 V N 4.979 124.843 119.914 -0.084 0.000 2.531 28 V HA 0.356 4.477 4.120 0.002 0.000 0.301 28 V C -0.194 175.826 176.094 -0.122 0.000 1.034 28 V CA -0.613 61.631 62.300 -0.093 0.000 0.865 28 V CB 2.354 34.174 31.823 -0.004 0.000 0.995 28 V HN 0.176 nan 8.190 nan 0.000 0.424 29 V N 5.328 125.117 119.914 -0.209 0.000 2.407 29 V HA 0.443 4.564 4.120 0.002 0.000 0.291 29 V C -0.221 175.857 176.094 -0.026 0.000 1.018 29 V CA -0.685 61.515 62.300 -0.166 0.000 0.842 29 V CB 1.942 33.546 31.823 -0.365 0.000 0.996 29 V HN 0.594 nan 8.190 nan 0.000 0.426 30 V N 4.189 124.124 119.914 0.035 0.000 2.406 30 V HA 0.362 4.483 4.120 0.002 0.000 0.272 30 V C 0.134 176.276 176.094 0.079 0.000 1.043 30 V CA -0.194 62.172 62.300 0.110 0.000 0.915 30 V CB 1.141 33.058 31.823 0.157 0.000 0.988 30 V HN 1.012 nan 8.190 nan 0.000 0.466 31 C N 4.380 123.712 119.300 0.054 0.000 2.454 31 C HA 0.692 5.153 4.460 0.002 0.000 0.336 31 C C 0.227 175.097 174.990 -0.200 0.000 1.189 31 C CA -0.822 58.080 59.018 -0.193 0.000 1.877 31 C CB 1.633 28.989 27.740 -0.640 0.000 2.348 31 C HN 0.589 nan 8.230 nan 0.000 0.508 32 V N 2.490 122.239 119.914 -0.277 0.000 2.275 32 V HA 0.284 4.405 4.120 0.002 0.000 0.272 32 V C -0.675 175.284 176.094 -0.225 0.000 1.028 32 V CA -0.065 62.164 62.300 -0.119 0.000 0.810 32 V CB -0.376 31.428 31.823 -0.031 0.000 1.043 32 V HN 0.688 nan 8.190 nan 0.000 0.453 33 F N 2.866 122.827 119.950 0.017 0.000 2.445 33 F HA 0.215 4.743 4.527 0.002 0.000 0.359 33 F C 1.709 177.482 175.800 -0.044 0.000 1.101 33 F CA 0.056 58.040 58.000 -0.026 0.000 1.177 33 F CB 1.564 40.554 39.000 -0.016 0.000 1.110 33 F HN 0.556 nan 8.300 nan 0.000 0.522 34 S N 1.365 117.089 115.700 0.041 0.000 2.528 34 S HA 0.236 4.707 4.470 0.002 0.000 0.219 34 S C 1.710 176.300 174.600 -0.017 0.000 0.985 34 S CA 0.267 58.459 58.200 -0.013 0.000 0.914 34 S CB -0.027 63.121 63.200 -0.086 0.000 0.776 34 S HN 1.186 nan 8.310 nan 0.000 0.526 35 G N 1.835 110.625 108.800 -0.018 0.000 2.179 35 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 35 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 35 G C 0.966 175.843 174.900 -0.037 0.000 0.977 35 G CA 0.400 45.493 45.100 -0.011 0.000 0.641 35 G HN 0.541 nan 8.290 nan 0.000 0.533 36 R N -0.705 119.715 120.500 -0.134 0.000 2.119 36 R HA 0.356 4.697 4.340 0.002 0.000 0.222 36 R C 0.877 177.237 176.300 0.099 0.000 1.088 36 R CA 1.557 57.630 56.100 -0.045 0.000 0.984 36 R CB -0.047 30.219 30.300 -0.057 0.000 0.884 36 R HN 0.866 nan 8.270 nan 0.000 0.447 37 F N -3.509 116.468 119.950 0.045 0.000 2.719 37 F HA 0.291 4.819 4.527 0.001 0.000 0.309 37 F C 0.753 176.583 175.800 0.050 0.000 1.138 37 F CA -1.590 56.432 58.000 0.037 0.000 0.943 37 F CB 1.016 40.030 39.000 0.024 0.000 1.304 37 F HN -0.280 nan 8.300 nan 0.000 0.445 38 E N 0.746 121.107 120.200 0.269 0.000 2.786 38 E HA -0.320 4.031 4.350 0.002 0.000 0.237 38 E C 0.428 177.106 176.600 0.131 0.000 0.950 38 E CA 2.916 59.414 56.400 0.164 0.000 1.380 38 E CB -0.387 29.420 29.700 0.178 0.000 1.351 38 E HN 0.778 nan 8.360 nan 0.000 0.484 39 D N -0.386 120.130 120.400 0.193 0.000 2.643 39 D HA 0.125 4.766 4.640 0.002 0.000 0.244 39 D C -0.659 175.652 176.300 0.019 0.000 1.257 39 D CA 0.544 54.665 54.000 0.202 0.000 0.831 39 D CB 0.039 40.936 40.800 0.161 0.000 1.043 39 D HN 0.243 nan 8.370 nan 0.000 0.488 40 S N -0.188 115.289 115.700 -0.372 0.000 2.568 40 S HA 0.538 5.009 4.470 0.002 0.000 0.282 40 S C 0.777 175.202 174.600 -0.292 0.000 1.338 40 S CA 0.249 57.999 58.200 -0.750 0.000 1.045 40 S CB 1.774 64.097 63.200 -1.463 0.000 0.873 40 S HN 0.362 nan 8.310 nan 0.000 0.516 41 G N 0.444 109.106 108.800 -0.230 0.000 2.347 41 G HA2 0.539 4.500 3.960 0.002 0.000 0.341 41 G HA3 0.539 4.500 3.960 0.002 0.000 0.341 41 G C -0.829 173.981 174.900 -0.150 0.000 1.287 41 G CA -0.313 44.678 45.100 -0.181 0.000 0.984 41 G HN 1.748 nan 8.290 nan 0.000 0.526 42 A N -1.405 121.326 122.820 -0.148 0.000 2.479 42 A HA 0.909 5.230 4.320 0.002 0.000 0.296 42 A C -0.327 177.188 177.584 -0.115 0.000 1.121 42 A CA -0.250 51.727 52.037 -0.101 0.000 0.743 42 A CB 1.754 20.720 19.000 -0.057 0.000 1.323 42 A HN 1.876 nan 8.150 nan 0.000 0.415 43 V N 1.378 121.253 119.914 -0.065 0.000 2.530 43 V HA 0.410 4.531 4.120 0.002 0.000 0.282 43 V C 1.390 177.466 176.094 -0.030 0.000 1.048 43 V CA 0.618 62.892 62.300 -0.043 0.000 0.997 43 V CB 0.873 32.689 31.823 -0.012 0.000 0.987 43 V HN 1.186 nan 8.190 nan 0.000 0.477 44 A N 3.909 126.726 122.820 -0.005 0.000 1.903 44 A HA 0.266 4.587 4.320 0.002 0.000 0.213 44 A C 1.064 178.605 177.584 -0.071 0.000 1.185 44 A CA 1.455 53.492 52.037 -0.000 0.000 0.628 44 A CB 0.202 19.277 19.000 0.126 0.000 0.830 44 A HN 0.791 nan 8.150 nan 0.000 0.446 45 T N -3.488 111.037 114.554 -0.048 0.000 2.722 45 T HA 0.537 4.888 4.350 0.002 0.000 0.314 45 T C -1.814 172.865 174.700 -0.036 0.000 1.675 45 T CA 0.140 62.197 62.100 -0.072 0.000 1.003 45 T CB 1.054 69.847 68.868 -0.124 0.000 1.602 45 T HN 1.240 nan 8.240 nan 0.000 0.496 46 A N 2.183 124.972 122.820 -0.051 0.000 2.556 46 A HA 0.817 5.138 4.320 0.002 0.000 0.294 46 A C -0.541 177.005 177.584 -0.064 0.000 1.091 46 A CA -0.829 51.177 52.037 -0.052 0.000 0.704 46 A CB 1.320 20.272 19.000 -0.080 0.000 1.300 46 A HN 1.000 nan 8.150 nan 0.000 0.406 47 N N -0.377 118.285 118.700 -0.063 0.000 2.381 47 N HA 0.155 4.896 4.740 0.002 0.000 0.254 47 N C 0.219 175.551 175.510 -0.298 0.000 1.264 47 N CA -0.034 52.878 53.050 -0.230 0.000 0.942 47 N CB -0.137 38.211 38.487 -0.232 0.000 1.190 47 N HN 0.551 nan 8.380 nan 0.000 0.495 48 Y N -0.706 119.293 120.300 -0.501 0.000 2.333 48 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 48 Y C 1.897 177.675 175.900 -0.203 0.000 1.144 48 Y CA 1.284 59.206 58.100 -0.295 0.000 1.228 48 Y CB -0.255 38.027 38.460 -0.296 0.000 0.985 48 Y HN 0.578 nan 8.280 nan 0.000 0.542 49 E N -0.044 120.123 120.200 -0.055 0.000 2.031 49 E HA -0.193 4.158 4.350 0.002 0.000 0.193 49 E C 2.437 179.064 176.600 0.045 0.000 0.994 49 E CA 1.433 57.831 56.400 -0.003 0.000 0.800 49 E CB -0.647 29.065 29.700 0.021 0.000 0.752 49 E HN 0.376 nan 8.360 nan 0.000 0.447 50 A N 0.588 123.420 122.820 0.020 0.000 1.930 50 A HA -0.154 4.167 4.320 0.002 0.000 0.217 50 A C 2.030 179.632 177.584 0.030 0.000 1.175 50 A CA 1.483 53.565 52.037 0.076 0.000 0.627 50 A CB -0.369 18.620 19.000 -0.019 0.000 0.815 50 A HN 0.080 nan 8.150 nan 0.000 0.443 51 R N -0.199 120.235 120.500 -0.109 0.000 2.189 51 R HA -0.030 4.311 4.340 0.002 0.000 0.223 51 R C 1.949 178.144 176.300 -0.176 0.000 1.092 51 R CA 1.243 57.245 56.100 -0.164 0.000 0.989 51 R CB -0.176 29.930 30.300 -0.323 0.000 0.876 51 R HN 0.484 nan 8.270 nan 0.000 0.457 52 K N -0.290 119.953 120.400 -0.262 0.000 2.209 52 K HA -0.116 4.205 4.320 0.002 0.000 0.204 52 K C 0.721 176.981 176.600 -0.566 0.000 1.048 52 K CA 1.170 57.181 56.287 -0.460 0.000 0.940 52 K CB 0.042 32.130 32.500 -0.686 0.000 0.729 52 K HN 0.186 nan 8.250 nan 0.000 0.451 53 F N -0.519 119.413 119.950 -0.030 0.000 2.660 53 F HA 0.208 4.736 4.527 0.002 0.000 0.302 53 F C 1.273 177.062 175.800 -0.018 0.000 1.103 53 F CA 0.118 58.107 58.000 -0.018 0.000 1.340 53 F CB 0.967 39.961 39.000 -0.010 0.000 1.048 53 F HN 0.112 nan 8.300 nan 0.000 0.551 54 G N 0.174 109.008 108.800 0.056 0.000 2.175 54 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 54 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 54 G C -0.092 174.826 174.900 0.030 0.000 0.982 54 G CA -0.118 45.002 45.100 0.033 0.000 0.641 54 G HN 0.107 nan 8.290 nan 0.000 0.527 55 V N 3.154 123.094 119.914 0.044 0.000 2.385 55 V HA 0.662 4.783 4.120 0.002 0.000 0.269 55 V C 0.463 176.541 176.094 -0.027 0.000 1.043 55 V CA 0.474 62.792 62.300 0.030 0.000 0.906 55 V CB 1.176 33.034 31.823 0.058 0.000 0.995 55 V HN 0.726 nan 8.190 nan 0.000 0.467 56 K N 4.247 124.628 120.400 -0.032 0.000 2.556 56 K HA 0.695 5.016 4.320 0.002 0.000 0.289 56 K C -0.540 176.030 176.600 -0.050 0.000 1.040 56 K CA -0.506 55.741 56.287 -0.066 0.000 0.894 56 K CB 1.314 33.758 32.500 -0.093 0.000 1.547 56 K HN 0.584 nan 8.250 nan 0.000 0.417 57 A N -0.055 122.726 122.820 -0.065 0.000 2.584 57 A HA 0.384 4.705 4.320 0.002 0.000 0.239 57 A C 1.382 178.941 177.584 -0.042 0.000 1.043 57 A CA 1.843 53.846 52.037 -0.057 0.000 0.756 57 A CB -1.492 17.463 19.000 -0.074 0.000 0.963 57 A HN 1.820 nan 8.150 nan 0.000 0.511 58 G N 1.255 110.035 108.800 -0.034 0.000 2.299 58 G HA2 -0.249 3.712 3.960 0.002 0.000 0.237 58 G HA3 -0.249 3.712 3.960 0.002 0.000 0.237 58 G C 0.487 175.375 174.900 -0.019 0.000 1.027 58 G CA 0.355 45.439 45.100 -0.026 0.000 0.619 58 G HN 2.056 nan 8.290 nan 0.000 0.513 59 I N 0.195 120.756 120.570 -0.014 0.000 2.720 59 I HA 0.647 4.818 4.170 0.002 0.000 0.287 59 I C -2.227 173.888 176.117 -0.003 0.000 1.090 59 I CA -2.268 59.030 61.300 -0.003 0.000 1.384 59 I CB 0.950 38.955 38.000 0.008 0.000 1.420 59 I HN -0.083 nan 8.210 nan 0.000 0.575 60 P HA 0.180 nan 4.420 nan 0.000 0.268 60 P C 0.668 177.969 177.300 0.002 0.000 1.205 60 P CA 0.047 63.149 63.100 0.002 0.000 0.771 60 P CB 0.699 32.417 31.700 0.030 0.000 0.858 61 I N 2.359 122.908 120.570 -0.036 0.000 2.208 61 I HA -0.255 3.916 4.170 0.002 0.000 0.245 61 I C 2.022 178.124 176.117 -0.027 0.000 1.097 61 I CA 1.478 62.751 61.300 -0.046 0.000 1.363 61 I CB -0.409 37.498 38.000 -0.155 0.000 1.051 61 I HN 0.190 nan 8.210 nan 0.000 0.413 62 V N 0.518 120.439 119.914 0.011 0.000 2.490 62 V HA -0.227 3.894 4.120 0.002 0.000 0.250 62 V C 2.446 178.553 176.094 0.021 0.000 1.061 62 V CA 1.659 63.975 62.300 0.028 0.000 1.064 62 V CB -0.614 31.270 31.823 0.101 0.000 0.670 62 V HN 0.413 nan 8.190 nan 0.000 0.461 63 E N 0.225 120.445 120.200 0.032 0.000 2.152 63 E HA -0.072 4.279 4.350 0.002 0.000 0.192 63 E C 2.356 178.987 176.600 0.051 0.000 0.983 63 E CA 1.287 57.708 56.400 0.035 0.000 0.818 63 E CB -0.353 29.367 29.700 0.033 0.000 0.758 63 E HN 0.580 nan 8.360 nan 0.000 0.467 64 A N 1.668 124.532 122.820 0.073 0.000 1.930 64 A HA -0.159 4.162 4.320 0.002 0.000 0.217 64 A C 2.047 179.734 177.584 0.172 0.000 1.175 64 A CA 1.269 53.393 52.037 0.146 0.000 0.627 64 A CB -0.261 18.884 19.000 0.242 0.000 0.815 64 A HN 0.080 nan 8.150 nan 0.000 0.443 65 K N -0.150 120.282 120.400 0.053 0.000 2.211 65 K HA -0.083 4.238 4.320 0.002 0.000 0.203 65 K C 1.872 178.484 176.600 0.019 0.000 1.050 65 K CA 1.252 57.527 56.287 -0.021 0.000 0.945 65 K CB -0.092 32.274 32.500 -0.224 0.000 0.732 65 K HN 0.440 nan 8.250 nan 0.000 0.451 66 K N 0.595 121.007 120.400 0.021 0.000 2.097 66 K HA -0.043 4.278 4.320 0.002 0.000 0.205 66 K C 2.028 178.640 176.600 0.020 0.000 1.050 66 K CA 1.036 57.332 56.287 0.015 0.000 0.938 66 K CB -0.002 32.507 32.500 0.015 0.000 0.718 66 K HN 0.101 nan 8.250 nan 0.000 0.442 67 I N 0.596 121.189 120.570 0.038 0.000 2.277 67 I HA -0.152 4.019 4.170 0.002 0.000 0.243 67 I C 0.886 176.996 176.117 -0.011 0.000 1.094 67 I CA 0.974 62.290 61.300 0.027 0.000 1.393 67 I CB 0.168 38.207 38.000 0.065 0.000 1.078 67 I HN 0.006 nan 8.210 nan 0.000 0.417 68 L N 2.281 123.531 121.223 0.045 0.000 2.556 68 L HA 0.263 4.604 4.340 0.002 0.000 0.243 68 L C -1.637 175.316 176.870 0.138 0.000 1.331 68 L CA -1.146 53.711 54.840 0.028 0.000 0.927 68 L CB 0.842 42.918 42.059 0.028 0.000 1.219 68 L HN -0.071 nan 8.230 nan 0.000 0.490 69 P HA -0.142 nan 4.420 nan 0.000 0.219 69 P C 0.446 177.831 177.300 0.141 0.000 1.146 69 P CA 1.308 64.462 63.100 0.091 0.000 0.808 69 P CB 0.249 31.966 31.700 0.028 0.000 0.779 70 N N -0.715 118.046 118.700 0.101 0.000 2.235 70 N HA 0.246 4.987 4.740 0.002 0.000 0.209 70 N C 0.605 176.166 175.510 0.086 0.000 1.122 70 N CA -0.322 52.781 53.050 0.089 0.000 0.845 70 N CB 0.147 38.651 38.487 0.029 0.000 1.004 70 N HN 0.124 nan 8.380 nan 0.000 0.499 71 A N 0.268 123.151 122.820 0.106 0.000 2.327 71 A HA 0.358 4.679 4.320 0.002 0.000 0.255 71 A C 0.169 177.692 177.584 -0.102 0.000 1.099 71 A CA -0.239 51.751 52.037 -0.078 0.000 0.801 71 A CB 0.420 19.252 19.000 -0.281 0.000 1.062 71 A HN 0.039 nan 8.150 nan 0.000 0.496 72 V N 1.013 120.811 119.914 -0.192 0.000 2.364 72 V HA 0.247 4.368 4.120 0.002 0.000 0.272 72 V C -1.116 174.833 176.094 -0.241 0.000 1.036 72 V CA 0.075 62.323 62.300 -0.087 0.000 0.880 72 V CB -0.017 31.788 31.823 -0.029 0.000 0.991 72 V HN 0.629 nan 8.190 nan 0.000 0.460 73 Y N 5.745 126.105 120.300 0.100 0.000 2.335 73 Y HA 0.650 5.201 4.550 0.001 0.000 0.339 73 Y C 0.086 176.098 175.900 0.187 0.000 0.987 73 Y CA -0.498 57.689 58.100 0.146 0.000 1.140 73 Y CB 1.242 39.816 38.460 0.191 0.000 1.173 73 Y HN 0.424 nan 8.280 nan 0.000 0.486 74 L N 6.343 127.729 121.223 0.270 0.000 2.362 74 L HA 0.588 4.928 4.340 0.002 0.000 0.271 74 L C -2.490 174.588 176.870 0.347 0.000 1.002 74 L CA -2.386 52.611 54.840 0.260 0.000 0.818 74 L CB 2.527 44.687 42.059 0.168 0.000 1.298 74 L HN 0.372 nan 8.230 nan 0.000 0.420 75 P HA 0.079 nan 4.420 nan 0.000 0.279 75 P C -0.682 176.774 177.300 0.261 0.000 1.239 75 P CA -0.568 62.779 63.100 0.411 0.000 0.789 75 P CB 1.153 33.049 31.700 0.326 0.000 0.933 76 M N 4.215 123.964 119.600 0.249 0.000 2.269 76 M HA 0.019 4.500 4.480 0.002 0.000 0.350 76 M C 0.147 176.477 176.300 0.049 0.000 1.429 76 M CA 0.679 56.131 55.300 0.253 0.000 1.063 76 M CB -0.041 32.725 32.600 0.278 0.000 1.841 76 M HN 0.248 nan 8.290 nan 0.000 0.455 77 R N 4.607 124.969 120.500 -0.230 0.000 2.860 77 R HA 0.150 4.491 4.340 0.002 0.000 0.282 77 R C 0.614 176.247 176.300 -1.112 0.000 1.408 77 R CA -0.309 55.470 56.100 -0.535 0.000 1.636 77 R CB 0.449 30.470 30.300 -0.464 0.000 1.187 77 R HN 0.790 nan 8.270 nan 0.000 0.611 78 K N 1.293 121.321 120.400 -0.620 0.000 2.113 78 K HA -0.197 4.124 4.320 0.002 0.000 0.208 78 K C 1.212 177.592 176.600 -0.367 0.000 1.047 78 K CA 1.415 57.411 56.287 -0.485 0.000 0.928 78 K CB 0.373 32.810 32.500 -0.106 0.000 0.716 78 K HN 0.328 nan 8.250 nan 0.000 0.446 79 E N 0.126 120.165 120.200 -0.267 0.000 2.110 79 E HA -0.164 4.187 4.350 0.002 0.000 0.193 79 E C 2.077 178.574 176.600 -0.171 0.000 0.988 79 E CA 1.133 57.448 56.400 -0.141 0.000 0.804 79 E CB -0.138 29.517 29.700 -0.076 0.000 0.745 79 E HN 0.165 nan 8.360 nan 0.000 0.458 80 V N 1.072 120.788 119.914 -0.329 0.000 2.307 80 V HA -0.254 3.867 4.120 0.002 0.000 0.245 80 V C 2.175 178.195 176.094 -0.123 0.000 1.045 80 V CA 1.686 63.839 62.300 -0.246 0.000 1.024 80 V CB -0.782 30.850 31.823 -0.318 0.000 0.651 80 V HN 0.169 nan 8.190 nan 0.000 0.449 81 Y N 0.397 120.601 120.300 -0.160 0.000 2.274 81 Y HA -0.202 4.349 4.550 0.002 0.000 0.290 81 Y C 2.576 178.559 175.900 0.138 0.000 1.145 81 Y CA 1.210 59.218 58.100 -0.154 0.000 1.203 81 Y CB -1.168 37.022 38.460 -0.450 0.000 0.984 81 Y HN 0.287 nan 8.280 nan 0.000 0.533 82 Q N 0.705 120.618 119.800 0.187 0.000 2.079 82 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 82 Q C 1.956 178.054 176.000 0.163 0.000 0.974 82 Q CA 1.822 57.743 55.803 0.196 0.000 0.840 82 Q CB -0.256 28.546 28.738 0.106 0.000 0.898 82 Q HN 0.574 nan 8.270 nan 0.000 0.430 83 Q N -0.901 118.960 119.800 0.101 0.000 2.119 83 Q HA -0.080 4.261 4.340 0.002 0.000 0.201 83 Q C 2.115 178.182 176.000 0.111 0.000 0.972 83 Q CA 1.532 57.384 55.803 0.081 0.000 0.847 83 Q CB 0.049 28.811 28.738 0.040 0.000 0.903 83 Q HN 0.266 nan 8.270 nan 0.000 0.433 84 V N 0.710 120.715 119.914 0.151 0.000 2.358 84 V HA -0.252 3.869 4.120 0.002 0.000 0.246 84 V C 2.432 178.659 176.094 0.221 0.000 1.047 84 V CA 1.886 64.286 62.300 0.167 0.000 1.035 84 V CB -0.595 31.334 31.823 0.178 0.000 0.658 84 V HN 0.368 nan 8.190 nan 0.000 0.452 85 S N -0.073 115.848 115.700 0.367 0.000 2.353 85 S HA -0.234 4.237 4.470 0.002 0.000 0.222 85 S C 2.258 176.967 174.600 0.182 0.000 1.035 85 S CA 2.215 60.605 58.200 0.316 0.000 1.025 85 S CB -0.387 63.024 63.200 0.352 0.000 0.902 85 S HN 0.609 nan 8.310 nan 0.000 0.440 86 S N 1.578 117.367 115.700 0.148 0.000 2.374 86 S HA -0.109 4.362 4.470 0.002 0.000 0.227 86 S C 2.002 176.647 174.600 0.075 0.000 1.037 86 S CA 1.308 59.568 58.200 0.099 0.000 1.024 86 S CB -0.434 62.813 63.200 0.079 0.000 0.861 86 S HN 0.533 nan 8.310 nan 0.000 0.456 87 R N 0.532 121.070 120.500 0.064 0.000 2.091 87 R HA -0.019 4.322 4.340 0.002 0.000 0.238 87 R C 2.252 178.564 176.300 0.021 0.000 1.136 87 R CA 1.383 57.506 56.100 0.037 0.000 0.959 87 R CB -0.598 29.718 30.300 0.027 0.000 0.856 87 R HN 0.434 nan 8.270 nan 0.000 0.437 88 I N 0.515 121.083 120.570 -0.004 0.000 2.252 88 I HA -0.267 3.904 4.170 0.002 0.000 0.245 88 I C 2.299 178.439 176.117 0.038 0.000 1.102 88 I CA 0.984 62.246 61.300 -0.062 0.000 1.385 88 I CB -0.236 37.579 38.000 -0.309 0.000 1.064 88 I HN 0.123 nan 8.210 nan 0.000 0.414 89 M N 0.357 120.015 119.600 0.097 0.000 2.213 89 M HA -0.168 4.313 4.480 0.002 0.000 0.263 89 M C 1.851 178.198 176.300 0.077 0.000 1.062 89 M CA 1.545 56.906 55.300 0.101 0.000 1.105 89 M CB -1.521 31.135 32.600 0.094 0.000 1.385 89 M HN 0.267 nan 8.290 nan 0.000 0.417 90 N N 0.414 119.153 118.700 0.064 0.000 2.381 90 N HA -0.009 4.732 4.740 0.002 0.000 0.182 90 N C 1.847 177.399 175.510 0.071 0.000 1.025 90 N CA 0.856 53.941 53.050 0.058 0.000 0.888 90 N CB -0.160 38.353 38.487 0.044 0.000 0.965 90 N HN 0.401 nan 8.380 nan 0.000 0.438 91 L N 0.314 121.583 121.223 0.076 0.000 2.044 91 L HA -0.025 4.315 4.340 0.002 0.000 0.205 91 L C 2.106 179.105 176.870 0.214 0.000 1.075 91 L CA 0.709 55.620 54.840 0.118 0.000 0.747 91 L CB -0.453 41.656 42.059 0.083 0.000 0.903 91 L HN 0.085 nan 8.230 nan 0.000 0.435 92 L N -0.399 120.915 121.223 0.152 0.000 2.131 92 L HA -0.188 4.153 4.340 0.002 0.000 0.210 92 L C 2.702 179.698 176.870 0.209 0.000 1.092 92 L CA 1.002 55.943 54.840 0.168 0.000 0.759 92 L CB -0.550 41.549 42.059 0.067 0.000 0.903 92 L HN 0.247 nan 8.230 nan 0.000 0.435 93 R N 0.491 121.075 120.500 0.139 0.000 2.249 93 R HA -0.209 4.132 4.340 0.002 0.000 0.230 93 R C 2.101 178.457 176.300 0.094 0.000 1.121 93 R CA 1.196 57.359 56.100 0.104 0.000 0.997 93 R CB -0.035 30.308 30.300 0.072 0.000 0.867 93 R HN 0.430 nan 8.270 nan 0.000 0.465 94 E N -0.745 119.523 120.200 0.112 0.000 2.371 94 E HA -0.154 4.197 4.350 0.002 0.000 0.194 94 E C 0.410 176.939 176.600 -0.117 0.000 1.012 94 E CA 0.655 57.046 56.400 -0.015 0.000 0.860 94 E CB 0.185 29.847 29.700 -0.064 0.000 0.811 94 E HN 0.442 nan 8.360 nan 0.000 0.502 95 Y N -0.195 120.116 120.300 0.019 0.000 2.457 95 Y HA 0.311 4.862 4.550 0.002 0.000 0.263 95 Y C 0.247 176.165 175.900 0.029 0.000 1.164 95 Y CA 0.003 58.116 58.100 0.022 0.000 1.274 95 Y CB 1.124 39.596 38.460 0.020 0.000 1.097 95 Y HN -0.143 nan 8.280 nan 0.000 0.523 96 S N -0.797 114.988 115.700 0.143 0.000 2.606 96 S HA 0.178 4.649 4.470 0.002 0.000 0.290 96 S C 0.039 174.685 174.600 0.077 0.000 1.103 96 S CA -0.689 57.573 58.200 0.104 0.000 0.870 96 S CB 0.750 64.023 63.200 0.123 0.000 1.077 96 S HN 0.129 nan 8.310 nan 0.000 0.448 97 E N 2.508 122.742 120.200 0.058 0.000 2.112 97 E HA 0.057 4.408 4.350 0.002 0.000 0.190 97 E C -0.081 176.551 176.600 0.053 0.000 0.979 97 E CA 0.807 57.234 56.400 0.046 0.000 0.814 97 E CB -0.074 29.646 29.700 0.034 0.000 0.762 97 E HN 0.512 nan 8.360 nan 0.000 0.460 98 K N 1.278 121.714 120.400 0.060 0.000 2.219 98 K HA 0.383 4.704 4.320 0.002 0.000 0.280 98 K C -0.221 176.430 176.600 0.086 0.000 1.104 98 K CA -0.082 56.244 56.287 0.064 0.000 0.925 98 K CB 0.752 33.288 32.500 0.060 0.000 1.261 98 K HN 0.035 nan 8.250 nan 0.000 0.445 99 I N 1.450 122.071 120.570 0.085 0.000 2.619 99 I HA 0.187 4.357 4.170 0.002 0.000 0.292 99 I C -1.368 174.813 176.117 0.107 0.000 1.100 99 I CA -0.608 60.755 61.300 0.106 0.000 1.043 99 I CB 2.009 40.066 38.000 0.095 0.000 1.239 99 I HN 0.551 nan 8.210 nan 0.000 0.420 100 E N 8.187 128.478 120.200 0.151 0.000 2.186 100 E HA 0.392 4.743 4.350 0.002 0.000 0.255 100 E C -1.310 175.398 176.600 0.180 0.000 0.881 100 E CA -0.646 55.847 56.400 0.155 0.000 0.752 100 E CB 1.223 31.019 29.700 0.160 0.000 1.176 100 E HN 0.578 nan 8.360 nan 0.000 0.421 101 I N 4.685 125.322 120.570 0.112 0.000 2.329 101 I HA 0.111 4.282 4.170 0.002 0.000 0.295 101 I C 1.094 177.267 176.117 0.093 0.000 1.109 101 I CA 0.004 61.349 61.300 0.075 0.000 1.297 101 I CB 1.075 39.105 38.000 0.050 0.000 1.433 101 I HN 0.658 nan 8.210 nan 0.000 0.509 102 A N 4.890 127.787 122.820 0.128 0.000 2.169 102 A HA 0.178 4.499 4.320 0.002 0.000 0.212 102 A C 0.841 178.469 177.584 0.072 0.000 1.153 102 A CA 0.851 52.982 52.037 0.156 0.000 0.756 102 A CB -0.149 19.052 19.000 0.336 0.000 0.813 102 A HN 0.757 nan 8.150 nan 0.000 0.471 103 S N -2.832 112.873 115.700 0.008 0.000 2.655 103 S HA 0.192 4.663 4.470 0.002 0.000 0.263 103 S C 0.414 174.985 174.600 -0.049 0.000 1.091 103 S CA 0.011 58.208 58.200 -0.005 0.000 0.865 103 S CB -0.298 62.897 63.200 -0.009 0.000 1.146 103 S HN 0.358 nan 8.310 nan 0.000 0.482 104 I N 1.341 121.916 120.570 0.008 0.000 2.530 104 I HA -0.111 4.060 4.170 0.002 0.000 0.257 104 I C 0.796 176.808 176.117 -0.174 0.000 1.179 104 I CA 2.358 63.690 61.300 0.053 0.000 1.440 104 I CB -0.113 38.048 38.000 0.268 0.000 1.087 104 I HN 0.783 nan 8.210 nan 0.000 0.440 105 D N -0.592 119.555 120.400 -0.423 0.000 2.712 105 D HA 0.149 4.790 4.640 0.002 0.000 0.300 105 D C -0.217 175.264 176.300 -1.365 0.000 1.521 105 D CA -0.214 53.111 54.000 -1.125 0.000 0.790 105 D CB 0.028 40.298 40.800 -0.884 0.000 1.155 105 D HN 0.294 nan 8.370 nan 0.000 0.456 106 E N -0.172 119.532 120.200 -0.828 0.000 2.314 106 E HA 0.745 5.096 4.350 0.002 0.000 0.272 106 E C -1.569 174.757 176.600 -0.456 0.000 0.884 106 E CA -1.038 54.952 56.400 -0.683 0.000 0.753 106 E CB 2.443 31.992 29.700 -0.252 0.000 1.213 106 E HN 0.257 nan 8.360 nan 0.000 0.432 107 A N 2.307 124.807 122.820 -0.532 0.000 2.589 107 A HA 0.626 4.947 4.320 0.002 0.000 0.296 107 A C -2.092 175.373 177.584 -0.197 0.000 1.062 107 A CA -0.578 51.332 52.037 -0.211 0.000 0.686 107 A CB 0.811 19.730 19.000 -0.136 0.000 1.282 107 A HN 0.525 nan 8.150 nan 0.000 0.404 108 Y N 0.460 120.829 120.300 0.115 0.000 2.377 108 Y HA 0.671 5.222 4.550 0.001 0.000 0.339 108 Y C -0.457 175.506 175.900 0.106 0.000 1.011 108 Y CA -0.643 57.564 58.100 0.178 0.000 1.093 108 Y CB 1.983 40.559 38.460 0.193 0.000 1.201 108 Y HN 0.501 nan 8.280 nan 0.000 0.455 109 L N 3.477 124.850 121.223 0.251 0.000 2.381 109 L HA 0.324 4.665 4.340 0.002 0.000 0.274 109 L C -0.654 176.320 176.870 0.173 0.000 0.988 109 L CA -0.626 54.318 54.840 0.173 0.000 0.824 109 L CB 1.557 43.690 42.059 0.123 0.000 1.263 109 L HN 0.542 nan 8.230 nan 0.000 0.410 110 D N 4.059 124.544 120.400 0.141 0.000 2.365 110 D HA 0.207 4.848 4.640 0.002 0.000 0.237 110 D C 0.573 176.937 176.300 0.106 0.000 1.190 110 D CA -0.148 53.923 54.000 0.119 0.000 0.867 110 D CB 0.885 41.737 40.800 0.088 0.000 1.050 110 D HN 0.559 nan 8.370 nan 0.000 0.491 111 I N 0.715 121.352 120.570 0.111 0.000 3.889 111 I HA 0.159 4.330 4.170 0.002 0.000 0.332 111 I C 1.147 177.310 176.117 0.076 0.000 1.493 111 I CA -0.588 60.772 61.300 0.100 0.000 1.158 111 I CB 0.333 38.403 38.000 0.116 0.000 1.117 111 I HN -0.016 nan 8.210 nan 0.000 0.411 112 S N 2.668 118.406 115.700 0.064 0.000 2.365 112 S HA -0.216 4.255 4.470 0.002 0.000 0.225 112 S C 1.597 176.212 174.600 0.024 0.000 1.039 112 S CA 2.429 60.651 58.200 0.037 0.000 1.033 112 S CB -0.350 62.869 63.200 0.032 0.000 0.887 112 S HN 0.824 nan 8.310 nan 0.000 0.447 113 D N 1.348 121.766 120.400 0.030 0.000 2.355 113 D HA -0.072 4.569 4.640 0.002 0.000 0.218 113 D C 1.096 177.411 176.300 0.025 0.000 1.004 113 D CA 0.432 54.446 54.000 0.022 0.000 0.880 113 D CB -0.268 40.545 40.800 0.020 0.000 0.911 113 D HN 0.575 nan 8.370 nan 0.000 0.528 114 K N -0.184 120.238 120.400 0.037 0.000 2.387 114 K HA 0.387 4.708 4.320 0.002 0.000 0.203 114 K C -0.312 176.315 176.600 0.046 0.000 1.030 114 K CA -0.386 55.925 56.287 0.040 0.000 1.099 114 K CB 1.192 33.723 32.500 0.051 0.000 0.863 114 K HN -0.041 nan 8.250 nan 0.000 0.529 115 V N 1.282 121.220 119.914 0.039 0.000 2.969 115 V HA 0.334 4.454 4.120 0.002 0.000 0.304 115 V C -1.310 174.789 176.094 0.008 0.000 1.192 115 V CA -0.968 61.355 62.300 0.038 0.000 0.962 115 V CB 2.476 34.337 31.823 0.064 0.000 1.045 115 V HN 0.275 nan 8.190 nan 0.000 0.428 116 R N 2.560 123.060 120.500 0.000 0.000 2.664 116 R HA 0.605 4.946 4.340 0.002 0.000 0.286 116 R C -0.744 175.527 176.300 -0.048 0.000 0.967 116 R CA 0.128 56.209 56.100 -0.031 0.000 0.933 116 R CB 1.550 31.839 30.300 -0.018 0.000 1.146 116 R HN 1.071 nan 8.270 nan 0.000 0.468 117 D N 0.870 121.200 120.400 -0.116 0.000 9.405 117 D HA -0.314 4.327 4.640 0.002 0.000 0.351 117 D C -0.337 175.890 176.300 -0.123 0.000 2.893 117 D CA 0.992 54.897 54.000 -0.159 0.000 2.102 117 D CB -0.484 40.285 40.800 -0.052 0.000 1.141 117 D HN 0.571 nan 8.370 nan 0.000 1.146 118 Y N -1.180 119.149 120.300 0.048 0.000 2.544 118 Y HA 0.141 4.692 4.550 0.001 0.000 0.286 118 Y C 2.622 178.577 175.900 0.091 0.000 1.141 118 Y CA 0.837 58.981 58.100 0.073 0.000 1.299 118 Y CB -0.412 38.087 38.460 0.066 0.000 1.030 118 Y HN 0.473 nan 8.280 nan 0.000 0.543 119 R N 0.938 121.546 120.500 0.181 0.000 2.061 119 R HA -0.166 4.175 4.340 0.002 0.000 0.230 119 R C 1.732 178.129 176.300 0.163 0.000 1.140 119 R CA 2.064 58.239 56.100 0.125 0.000 0.940 119 R CB -0.131 30.206 30.300 0.062 0.000 0.839 119 R HN 0.347 nan 8.270 nan 0.000 0.429 120 E N 0.140 120.415 120.200 0.125 0.000 2.110 120 E HA -0.180 4.171 4.350 0.002 0.000 0.193 120 E C 1.992 178.684 176.600 0.153 0.000 0.988 120 E CA 1.035 57.506 56.400 0.119 0.000 0.804 120 E CB -0.136 29.611 29.700 0.078 0.000 0.745 120 E HN 0.492 nan 8.360 nan 0.000 0.458 121 A N 1.172 124.102 122.820 0.184 0.000 1.865 121 A HA -0.250 4.071 4.320 0.002 0.000 0.217 121 A C 2.062 179.768 177.584 0.203 0.000 1.191 121 A CA 1.596 53.757 52.037 0.207 0.000 0.623 121 A CB -0.979 18.211 19.000 0.316 0.000 0.826 121 A HN 0.400 nan 8.150 nan 0.000 0.444 122 Y N 1.058 121.425 120.300 0.112 0.000 2.128 122 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 122 Y C 2.288 178.218 175.900 0.049 0.000 1.154 122 Y CA 2.326 60.468 58.100 0.069 0.000 1.149 122 Y CB -0.471 38.027 38.460 0.063 0.000 0.976 122 Y HN 0.476 nan 8.280 nan 0.000 0.505 123 N N -0.320 118.546 118.700 0.276 0.000 2.120 123 N HA -0.218 4.523 4.740 0.002 0.000 0.188 123 N C 1.647 177.205 175.510 0.079 0.000 1.024 123 N CA 1.051 54.205 53.050 0.172 0.000 0.852 123 N CB -0.286 38.294 38.487 0.156 0.000 1.003 123 N HN 0.265 nan 8.380 nan 0.000 0.424 124 L N 1.128 122.402 121.223 0.085 0.000 2.131 124 L HA 0.015 4.356 4.340 0.002 0.000 0.210 124 L C 2.123 178.970 176.870 -0.038 0.000 1.092 124 L CA 1.375 56.259 54.840 0.073 0.000 0.759 124 L CB -0.941 41.185 42.059 0.112 0.000 0.903 124 L HN 0.084 nan 8.230 nan 0.000 0.435 125 G N -0.498 108.255 108.800 -0.077 0.000 2.421 125 G HA2 -0.233 3.728 3.960 0.002 0.000 0.216 125 G HA3 -0.233 3.728 3.960 0.002 0.000 0.216 125 G C 1.593 176.375 174.900 -0.197 0.000 1.171 125 G CA 1.021 46.018 45.100 -0.171 0.000 0.775 125 G HN 0.421 nan 8.290 nan 0.000 0.543 126 L N 0.242 121.356 121.223 -0.182 0.000 2.046 126 L HA -0.059 4.282 4.340 0.002 0.000 0.208 126 L C 2.950 179.772 176.870 -0.079 0.000 1.077 126 L CA 1.020 55.781 54.840 -0.131 0.000 0.747 126 L CB -0.329 41.690 42.059 -0.066 0.000 0.896 126 L HN 0.151 nan 8.230 nan 0.000 0.432 127 E N 0.235 120.411 120.200 -0.041 0.000 2.110 127 E HA -0.167 4.184 4.350 0.002 0.000 0.193 127 E C 2.250 178.802 176.600 -0.080 0.000 0.988 127 E CA 1.149 57.555 56.400 0.009 0.000 0.804 127 E CB -0.139 29.636 29.700 0.125 0.000 0.745 127 E HN 0.543 nan 8.360 nan 0.000 0.458 128 I N 0.951 121.360 120.570 -0.268 0.000 2.163 128 I HA -0.272 3.899 4.170 0.002 0.000 0.240 128 I C 2.375 178.347 176.117 -0.242 0.000 1.081 128 I CA 1.137 62.157 61.300 -0.466 0.000 1.353 128 I CB -0.198 37.469 38.000 -0.556 0.000 1.054 128 I HN 0.026 nan 8.210 nan 0.000 0.407 129 K N 0.753 121.042 120.400 -0.185 0.000 2.001 129 K HA -0.199 4.122 4.320 0.002 0.000 0.214 129 K C 1.963 178.504 176.600 -0.098 0.000 1.050 129 K CA 1.760 57.967 56.287 -0.134 0.000 0.934 129 K CB -0.318 32.109 32.500 -0.122 0.000 0.718 129 K HN 0.290 nan 8.250 nan 0.000 0.443 130 N N 1.080 119.737 118.700 -0.072 0.000 2.104 130 N HA -0.192 4.549 4.740 0.002 0.000 0.190 130 N C 1.729 177.223 175.510 -0.027 0.000 1.024 130 N CA 1.212 54.239 53.050 -0.039 0.000 0.853 130 N CB -0.181 38.297 38.487 -0.015 0.000 1.008 130 N HN 0.074 nan 8.380 nan 0.000 0.424 131 K N 1.573 121.962 120.400 -0.019 0.000 2.026 131 K HA 0.037 4.358 4.320 0.002 0.000 0.208 131 K C 1.987 178.574 176.600 -0.021 0.000 1.048 131 K CA 0.920 57.216 56.287 0.015 0.000 0.929 131 K CB -0.460 32.094 32.500 0.089 0.000 0.713 131 K HN 0.168 nan 8.250 nan 0.000 0.439 132 I N 0.216 120.744 120.570 -0.069 0.000 2.252 132 I HA -0.228 3.943 4.170 0.002 0.000 0.245 132 I C 2.125 178.186 176.117 -0.092 0.000 1.102 132 I CA 0.658 61.896 61.300 -0.104 0.000 1.385 132 I CB -0.280 37.618 38.000 -0.170 0.000 1.064 132 I HN 0.153 nan 8.210 nan 0.000 0.414 133 L N 1.443 122.620 121.223 -0.077 0.000 2.056 133 L HA -0.219 4.122 4.340 0.002 0.000 0.207 133 L C 2.585 179.431 176.870 -0.040 0.000 1.078 133 L CA 2.007 56.811 54.840 -0.059 0.000 0.749 133 L CB -0.715 41.316 42.059 -0.047 0.000 0.901 133 L HN 0.400 nan 8.230 nan 0.000 0.433 134 E N -1.399 118.784 120.200 -0.028 0.000 2.072 134 E HA -0.206 4.145 4.350 0.002 0.000 0.191 134 E C 1.778 178.368 176.600 -0.015 0.000 0.985 134 E CA 0.937 57.328 56.400 -0.015 0.000 0.801 134 E CB -0.299 29.398 29.700 -0.005 0.000 0.750 134 E HN 0.322 nan 8.360 nan 0.000 0.452 135 K N 0.165 120.553 120.400 -0.019 0.000 2.076 135 K HA 0.020 4.341 4.320 0.002 0.000 0.204 135 K C 1.599 178.183 176.600 -0.027 0.000 1.051 135 K CA 0.906 57.183 56.287 -0.017 0.000 0.949 135 K CB 0.236 32.730 32.500 -0.010 0.000 0.726 135 K HN 0.183 nan 8.250 nan 0.000 0.443 136 E N 0.248 120.421 120.200 -0.046 0.000 2.562 136 E HA 0.061 4.412 4.350 0.002 0.000 0.214 136 E C -0.354 176.214 176.600 -0.053 0.000 0.979 136 E CA -0.047 56.321 56.400 -0.052 0.000 1.002 136 E CB 0.691 30.343 29.700 -0.080 0.000 1.048 136 E HN 0.030 nan 8.360 nan 0.000 0.488 137 K N 0.594 120.965 120.400 -0.049 0.000 3.129 137 K HA -0.172 4.149 4.320 0.002 0.000 0.273 137 K C -0.075 176.489 176.600 -0.059 0.000 1.123 137 K CA 0.551 56.812 56.287 -0.042 0.000 0.800 137 K CB -1.759 30.724 32.500 -0.027 0.000 1.238 137 K HN 0.169 nan 8.250 nan 0.000 0.492 138 I N 1.642 122.158 120.570 -0.089 0.000 2.406 138 I HA 0.132 4.303 4.170 0.002 0.000 0.290 138 I C 1.106 177.153 176.117 -0.118 0.000 0.999 138 I CA -0.387 60.842 61.300 -0.118 0.000 1.124 138 I CB 1.752 39.651 38.000 -0.169 0.000 1.289 138 I HN 0.140 nan 8.210 nan 0.000 0.441 139 T N 4.618 119.120 114.554 -0.086 0.000 2.889 139 T HA 0.710 5.061 4.350 0.002 0.000 0.291 139 T C -0.042 174.630 174.700 -0.046 0.000 0.995 139 T CA -0.527 61.539 62.100 -0.057 0.000 1.092 139 T CB 1.716 70.577 68.868 -0.011 0.000 0.954 139 T HN 0.484 nan 8.240 nan 0.000 0.506 140 V N -0.468 119.423 119.914 -0.039 0.000 3.167 140 V HA 0.893 5.014 4.120 0.002 0.000 0.310 140 V C -0.571 175.507 176.094 -0.027 0.000 1.207 140 V CA -0.931 61.373 62.300 0.006 0.000 1.059 140 V CB 1.820 33.665 31.823 0.036 0.000 1.079 140 V HN 1.013 nan 8.190 nan 0.000 0.446 141 T N 1.374 115.908 114.554 -0.034 0.000 2.824 141 T HA 0.709 5.060 4.350 0.002 0.000 0.282 141 T C -0.714 173.931 174.700 -0.091 0.000 0.993 141 T CA -0.330 61.740 62.100 -0.049 0.000 0.967 141 T CB 1.510 70.373 68.868 -0.008 0.000 0.960 141 T HN 0.766 nan 8.240 nan 0.000 0.441 142 V N 2.361 122.224 119.914 -0.085 0.000 2.513 142 V HA 0.834 4.955 4.120 0.002 0.000 0.299 142 V C 0.539 176.629 176.094 -0.006 0.000 1.035 142 V CA -0.618 61.630 62.300 -0.086 0.000 0.889 142 V CB 1.889 33.635 31.823 -0.128 0.000 0.988 142 V HN 1.031 nan 8.190 nan 0.000 0.440 143 G N 4.261 113.111 108.800 0.083 0.000 2.530 143 G HA2 0.787 4.748 3.960 0.002 0.000 0.316 143 G HA3 0.787 4.748 3.960 0.002 0.000 0.316 143 G C -1.281 173.698 174.900 0.131 0.000 1.298 143 G CA -0.459 44.718 45.100 0.128 0.000 0.948 143 G HN 0.579 nan 8.290 nan 0.000 0.486 144 I N 1.330 121.950 120.570 0.083 0.000 2.533 144 I HA 0.638 4.809 4.170 0.002 0.000 0.290 144 I C 0.032 176.163 176.117 0.024 0.000 1.056 144 I CA -0.455 60.902 61.300 0.094 0.000 1.057 144 I CB 2.329 40.386 38.000 0.094 0.000 1.240 144 I HN 0.577 nan 8.210 nan 0.000 0.423 145 S N 3.223 119.001 115.700 0.130 0.000 2.755 145 S HA 0.310 4.781 4.470 0.002 0.000 0.286 145 S C 0.248 175.020 174.600 0.286 0.000 1.207 145 S CA -0.650 57.619 58.200 0.116 0.000 0.892 145 S CB 1.293 64.587 63.200 0.156 0.000 1.240 145 S HN 0.728 nan 8.310 nan 0.000 0.525 146 K N 0.349 120.908 120.400 0.266 0.000 2.366 146 K HA 0.092 4.413 4.320 0.002 0.000 0.198 146 K C 0.162 176.900 176.600 0.230 0.000 1.044 146 K CA 0.873 57.309 56.287 0.248 0.000 0.973 146 K CB -0.492 32.116 32.500 0.180 0.000 0.767 146 K HN 0.499 nan 8.250 nan 0.000 0.475 147 N N -0.623 118.248 118.700 0.284 0.000 2.732 147 N HA 0.151 4.892 4.740 0.002 0.000 0.259 147 N C -0.357 175.328 175.510 0.292 0.000 1.402 147 N CA -1.060 52.171 53.050 0.302 0.000 0.829 147 N CB 1.258 40.007 38.487 0.436 0.000 1.495 147 N HN -0.256 nan 8.380 nan 0.000 0.511 148 K N -0.416 120.135 120.400 0.251 0.000 2.074 148 K HA -0.115 4.206 4.320 0.002 0.000 0.209 148 K C 1.325 177.984 176.600 0.098 0.000 1.048 148 K CA 1.823 58.196 56.287 0.144 0.000 0.926 148 K CB -0.427 31.919 32.500 -0.255 0.000 0.713 148 K HN 0.361 nan 8.250 nan 0.000 0.444 149 V N 0.629 120.518 119.914 -0.040 0.000 2.295 149 V HA -0.226 3.895 4.120 0.002 0.000 0.246 149 V C 1.955 177.834 176.094 -0.358 0.000 1.049 149 V CA 1.778 63.885 62.300 -0.321 0.000 1.024 149 V CB -0.509 30.904 31.823 -0.684 0.000 0.648 149 V HN 0.187 nan 8.190 nan 0.000 0.447 150 F N 0.345 120.266 119.950 -0.049 0.000 2.407 150 F HA 0.039 4.566 4.527 0.001 0.000 0.299 150 F C 2.315 178.103 175.800 -0.021 0.000 1.097 150 F CA 0.922 58.899 58.000 -0.038 0.000 1.422 150 F CB -0.527 38.464 39.000 -0.015 0.000 1.067 150 F HN 0.080 nan 8.300 nan 0.000 0.539 151 A N 0.084 122.989 122.820 0.141 0.000 1.930 151 A HA -0.192 4.129 4.320 0.002 0.000 0.217 151 A C 2.241 179.804 177.584 -0.036 0.000 1.175 151 A CA 1.624 53.736 52.037 0.125 0.000 0.627 151 A CB -0.561 18.580 19.000 0.235 0.000 0.815 151 A HN 0.336 nan 8.150 nan 0.000 0.443 152 K N -0.146 120.067 120.400 -0.312 0.000 2.057 152 K HA -0.045 4.276 4.320 0.002 0.000 0.206 152 K C 1.796 178.261 176.600 -0.226 0.000 1.050 152 K CA 1.441 57.336 56.287 -0.654 0.000 0.935 152 K CB -0.312 31.744 32.500 -0.740 0.000 0.715 152 K HN 0.461 nan 8.250 nan 0.000 0.439 153 I N 1.327 121.798 120.570 -0.165 0.000 2.226 153 I HA -0.271 3.900 4.170 0.002 0.000 0.245 153 I C 2.538 178.657 176.117 0.003 0.000 1.100 153 I CA 1.177 62.426 61.300 -0.085 0.000 1.374 153 I CB -0.424 37.513 38.000 -0.105 0.000 1.057 153 I HN 0.288 nan 8.210 nan 0.000 0.413 154 A N 0.860 123.704 122.820 0.041 0.000 1.883 154 A HA -0.230 4.091 4.320 0.002 0.000 0.217 154 A C 2.553 180.178 177.584 0.069 0.000 1.186 154 A CA 2.129 54.204 52.037 0.063 0.000 0.624 154 A CB -0.911 18.132 19.000 0.072 0.000 0.822 154 A HN 0.447 nan 8.150 nan 0.000 0.444 155 A N -0.192 122.693 122.820 0.108 0.000 1.902 155 A HA -0.170 4.151 4.320 0.002 0.000 0.217 155 A C 1.751 179.395 177.584 0.100 0.000 1.181 155 A CA 1.850 53.971 52.037 0.140 0.000 0.623 155 A CB -0.600 18.593 19.000 0.322 0.000 0.818 155 A HN 0.466 nan 8.150 nan 0.000 0.443 156 D N -0.197 120.249 120.400 0.077 0.000 2.149 156 D HA -0.144 4.497 4.640 0.002 0.000 0.198 156 D C 1.935 178.264 176.300 0.047 0.000 0.990 156 D CA 1.410 55.444 54.000 0.056 0.000 0.839 156 D CB -0.335 40.475 40.800 0.017 0.000 0.948 156 D HN 0.532 nan 8.370 nan 0.000 0.460 157 M N -0.157 119.467 119.600 0.040 0.000 2.349 157 M HA 0.040 4.521 4.480 0.002 0.000 0.266 157 M C 1.911 178.232 176.300 0.035 0.000 1.076 157 M CA 0.775 56.095 55.300 0.035 0.000 1.126 157 M CB 0.186 32.805 32.600 0.033 0.000 1.392 157 M HN -0.067 nan 8.290 nan 0.000 0.440 158 A N 0.077 122.920 122.820 0.038 0.000 2.238 158 A HA 0.091 4.412 4.320 0.002 0.000 0.210 158 A C 0.925 178.520 177.584 0.017 0.000 1.179 158 A CA -0.078 51.974 52.037 0.027 0.000 0.827 158 A CB -0.124 18.890 19.000 0.024 0.000 0.856 158 A HN 0.286 nan 8.150 nan 0.000 0.488 159 K N 1.646 122.068 120.400 0.037 0.000 2.436 159 K HA 0.231 4.552 4.320 0.002 0.000 0.275 159 K C -2.338 174.259 176.600 -0.005 0.000 0.999 159 K CA -1.011 55.299 56.287 0.038 0.000 0.980 159 K CB 0.497 33.064 32.500 0.112 0.000 0.919 159 K HN 0.223 nan 8.250 nan 0.000 0.484 160 P HA 0.192 nan 4.420 nan 0.000 0.287 160 P C -1.202 176.020 177.300 -0.130 0.000 1.290 160 P CA -0.548 62.438 63.100 -0.189 0.000 0.889 160 P CB 0.830 32.142 31.700 -0.646 0.000 1.190 161 N N -1.110 117.544 118.700 -0.077 0.000 2.714 161 N HA -0.139 4.601 4.740 0.002 0.000 0.252 161 N C -0.089 175.388 175.510 -0.055 0.000 1.014 161 N CA 1.301 54.317 53.050 -0.057 0.000 0.735 161 N CB -1.346 37.105 38.487 -0.060 0.000 0.924 161 N HN 0.784 nan 8.380 nan 0.000 0.540 162 G N -0.427 108.344 108.800 -0.048 0.000 3.108 162 G HA2 0.814 4.775 3.960 0.002 0.000 0.268 162 G HA3 0.814 4.775 3.960 0.002 0.000 0.268 162 G C -0.853 174.010 174.900 -0.063 0.000 1.361 162 G CA -0.398 44.677 45.100 -0.042 0.000 1.047 162 G HN 0.529 nan 8.290 nan 0.000 0.540 163 I N -0.786 119.747 120.570 -0.061 0.000 2.731 163 I HA 0.626 4.797 4.170 0.002 0.000 0.289 163 I C -1.649 174.452 176.117 -0.027 0.000 1.399 163 I CA -0.770 60.462 61.300 -0.113 0.000 1.048 163 I CB 2.066 39.882 38.000 -0.306 0.000 1.345 163 I HN 0.567 nan 8.210 nan 0.000 0.425 164 K N 6.028 126.431 120.400 0.005 0.000 2.527 164 K HA 0.712 5.033 4.320 0.002 0.000 0.260 164 K C -2.162 174.469 176.600 0.051 0.000 0.937 164 K CA -0.620 55.707 56.287 0.067 0.000 0.826 164 K CB 2.547 35.077 32.500 0.050 0.000 1.359 164 K HN 0.394 nan 8.250 nan 0.000 0.434 165 V N 4.785 124.728 119.914 0.048 0.000 2.555 165 V HA 0.491 4.612 4.120 0.002 0.000 0.302 165 V C -0.346 175.661 176.094 -0.144 0.000 1.038 165 V CA -0.740 61.508 62.300 -0.087 0.000 0.887 165 V CB 1.619 33.371 31.823 -0.119 0.000 0.991 165 V HN 0.657 nan 8.190 nan 0.000 0.434 166 I N 4.579 125.024 120.570 -0.208 0.000 2.428 166 I HA 0.284 4.455 4.170 0.002 0.000 0.279 166 I C -0.141 175.805 176.117 -0.285 0.000 1.040 166 I CA -0.592 60.612 61.300 -0.159 0.000 1.171 166 I CB 1.310 39.289 38.000 -0.034 0.000 1.312 166 I HN 0.789 nan 8.210 nan 0.000 0.470 167 D N 3.574 123.813 120.400 -0.269 0.000 2.384 167 D HA 0.018 4.659 4.640 0.002 0.000 0.244 167 D C 0.743 177.017 176.300 -0.043 0.000 1.251 167 D CA -0.333 53.572 54.000 -0.158 0.000 0.961 167 D CB 0.848 41.641 40.800 -0.010 0.000 1.116 167 D HN 0.284 nan 8.370 nan 0.000 0.484 168 D N -0.328 120.121 120.400 0.080 0.000 2.190 168 D HA -0.153 4.488 4.640 0.002 0.000 0.200 168 D C 1.464 177.734 176.300 -0.050 0.000 0.992 168 D CA 1.188 55.192 54.000 0.007 0.000 0.854 168 D CB -0.052 40.776 40.800 0.046 0.000 0.936 168 D HN 0.464 nan 8.370 nan 0.000 0.462 169 E N 0.506 120.687 120.200 -0.031 0.000 2.112 169 E HA -0.099 4.252 4.350 0.002 0.000 0.190 169 E C 1.898 178.457 176.600 -0.069 0.000 0.979 169 E CA 0.589 56.964 56.400 -0.042 0.000 0.814 169 E CB -0.147 29.541 29.700 -0.020 0.000 0.762 169 E HN 0.423 nan 8.360 nan 0.000 0.460 170 E N 0.131 120.281 120.200 -0.084 0.000 2.208 170 E HA -0.106 4.245 4.350 0.002 0.000 0.193 170 E C 1.732 178.239 176.600 -0.155 0.000 0.988 170 E CA 0.620 56.965 56.400 -0.092 0.000 0.828 170 E CB 0.181 29.834 29.700 -0.078 0.000 0.763 170 E HN 0.030 nan 8.360 nan 0.000 0.478 171 V N 1.482 121.238 119.914 -0.263 0.000 2.287 171 V HA -0.294 3.827 4.120 0.002 0.000 0.248 171 V C 2.220 178.123 176.094 -0.318 0.000 1.053 171 V CA 2.197 64.184 62.300 -0.522 0.000 1.027 171 V CB -0.422 31.021 31.823 -0.633 0.000 0.646 171 V HN 0.273 nan 8.190 nan 0.000 0.447 172 K N -0.385 119.903 120.400 -0.187 0.000 2.063 172 K HA -0.230 4.091 4.320 0.002 0.000 0.208 172 K C 2.411 178.970 176.600 -0.068 0.000 1.048 172 K CA 1.684 57.908 56.287 -0.105 0.000 0.928 172 K CB -0.286 32.172 32.500 -0.070 0.000 0.713 172 K HN 0.311 nan 8.250 nan 0.000 0.442 173 R N 1.274 121.736 120.500 -0.063 0.000 2.066 173 R HA -0.085 4.256 4.340 0.002 0.000 0.232 173 R C 2.290 178.582 176.300 -0.013 0.000 1.131 173 R CA 1.134 57.215 56.100 -0.032 0.000 0.955 173 R CB -0.272 30.011 30.300 -0.028 0.000 0.851 173 R HN 0.150 nan 8.270 nan 0.000 0.432 174 L N 0.683 121.900 121.223 -0.010 0.000 2.079 174 L HA -0.206 4.135 4.340 0.002 0.000 0.210 174 L C 2.458 179.377 176.870 0.082 0.000 1.081 174 L CA 1.212 56.089 54.840 0.060 0.000 0.752 174 L CB -0.341 41.810 42.059 0.154 0.000 0.896 174 L HN 0.293 nan 8.230 nan 0.000 0.433 175 I N -0.637 119.967 120.570 0.057 0.000 2.335 175 I HA -0.320 3.851 4.170 0.002 0.000 0.251 175 I C 2.638 178.775 176.117 0.033 0.000 1.129 175 I CA 1.340 62.680 61.300 0.066 0.000 1.402 175 I CB -0.237 37.781 38.000 0.029 0.000 1.069 175 I HN 0.264 nan 8.210 nan 0.000 0.424 176 R N -0.177 120.333 120.500 0.017 0.000 2.128 176 R HA -0.006 4.335 4.340 0.002 0.000 0.211 176 R C 1.985 178.291 176.300 0.011 0.000 1.067 176 R CA 0.593 56.699 56.100 0.009 0.000 1.010 176 R CB 0.097 30.398 30.300 0.001 0.000 0.922 176 R HN 0.254 nan 8.270 nan 0.000 0.457 177 E N 0.620 120.828 120.200 0.014 0.000 2.216 177 E HA -0.008 4.343 4.350 0.002 0.000 0.192 177 E C 0.312 176.922 176.600 0.015 0.000 0.973 177 E CA 0.023 56.431 56.400 0.012 0.000 0.851 177 E CB -0.008 29.699 29.700 0.011 0.000 0.804 177 E HN 0.019 nan 8.360 nan 0.000 0.477 178 L N 3.459 124.698 121.223 0.027 0.000 2.477 178 L HA 0.016 4.357 4.340 0.002 0.000 0.272 178 L C 0.205 177.077 176.870 0.004 0.000 1.157 178 L CA 0.048 54.901 54.840 0.021 0.000 0.889 178 L CB 0.259 42.343 42.059 0.041 0.000 1.158 178 L HN -0.153 nan 8.230 nan 0.000 0.473 179 D N 4.245 124.643 120.400 -0.003 0.000 2.487 179 D HA -0.141 4.500 4.640 0.002 0.000 0.243 179 D C 1.314 177.603 176.300 -0.018 0.000 1.154 179 D CA 0.408 54.403 54.000 -0.009 0.000 0.876 179 D CB 0.658 41.452 40.800 -0.010 0.000 1.161 179 D HN 0.717 nan 8.370 nan 0.000 0.478 180 I N 3.618 124.177 120.570 -0.019 0.000 2.567 180 I HA -0.258 3.913 4.170 0.002 0.000 0.257 180 I C 1.983 178.083 176.117 -0.029 0.000 1.184 180 I CA 0.976 62.259 61.300 -0.029 0.000 1.451 180 I CB 0.134 38.120 38.000 -0.023 0.000 1.089 180 I HN 0.518 nan 8.210 nan 0.000 0.441 181 A N -0.283 122.524 122.820 -0.022 0.000 2.067 181 A HA -0.190 4.131 4.320 0.002 0.000 0.219 181 A C 1.602 179.169 177.584 -0.029 0.000 1.158 181 A CA 1.603 53.627 52.037 -0.021 0.000 0.661 181 A CB -0.427 18.563 19.000 -0.017 0.000 0.801 181 A HN 0.408 nan 8.150 nan 0.000 0.452 182 D N -0.695 119.684 120.400 -0.035 0.000 2.349 182 D HA 0.134 4.775 4.640 0.002 0.000 0.224 182 D C 0.146 176.402 176.300 -0.073 0.000 1.029 182 D CA 0.221 54.194 54.000 -0.044 0.000 0.879 182 D CB 0.098 40.877 40.800 -0.035 0.000 0.906 182 D HN 0.166 nan 8.370 nan 0.000 0.528 183 V N 2.083 121.949 119.914 -0.080 0.000 2.530 183 V HA 0.185 4.306 4.120 0.002 0.000 0.282 183 V C -2.001 174.052 176.094 -0.068 0.000 1.048 183 V CA -1.707 60.521 62.300 -0.120 0.000 0.997 183 V CB 1.245 32.989 31.823 -0.133 0.000 0.987 183 V HN -0.072 nan 8.190 nan 0.000 0.477 184 P HA 0.199 nan 4.420 nan 0.000 0.264 184 P C 0.921 178.222 177.300 0.002 0.000 1.183 184 P CA 1.429 64.495 63.100 -0.056 0.000 0.763 184 P CB 0.523 32.165 31.700 -0.096 0.000 0.807 185 G N 2.722 111.497 108.800 -0.042 0.000 2.195 185 G HA2 -0.188 3.773 3.960 0.002 0.000 0.246 185 G HA3 -0.188 3.773 3.960 0.002 0.000 0.246 185 G C 0.047 174.937 174.900 -0.016 0.000 0.984 185 G CA -0.496 44.563 45.100 -0.067 0.000 0.633 185 G HN 0.476 nan 8.290 nan 0.000 0.525 186 I N 2.703 123.277 120.570 0.007 0.000 2.307 186 I HA 0.519 4.690 4.170 0.002 0.000 0.287 186 I C 1.269 177.378 176.117 -0.013 0.000 1.054 186 I CA -0.308 60.996 61.300 0.007 0.000 1.218 186 I CB 0.075 38.083 38.000 0.012 0.000 1.398 186 I HN 0.159 nan 8.210 nan 0.000 0.475 187 G N 4.594 113.383 108.800 -0.017 0.000 2.531 187 G HA2 0.051 4.012 3.960 0.002 0.000 0.281 187 G HA3 0.051 4.012 3.960 0.002 0.000 0.281 187 G C 0.948 175.838 174.900 -0.017 0.000 1.382 187 G CA -0.352 44.736 45.100 -0.021 0.000 1.045 187 G HN 0.585 nan 8.290 nan 0.000 0.533 188 N N -0.828 117.861 118.700 -0.018 0.000 2.120 188 N HA -0.154 4.587 4.740 0.002 0.000 0.188 188 N C 2.063 177.564 175.510 -0.015 0.000 1.024 188 N CA 1.013 54.054 53.050 -0.016 0.000 0.852 188 N CB -0.120 38.358 38.487 -0.016 0.000 1.003 188 N HN 0.307 nan 8.380 nan 0.000 0.424 189 I N 1.259 121.819 120.570 -0.016 0.000 2.179 189 I HA -0.188 3.983 4.170 0.002 0.000 0.242 189 I C 2.114 178.222 176.117 -0.015 0.000 1.088 189 I CA 1.216 62.507 61.300 -0.016 0.000 1.357 189 I CB -1.619 36.370 38.000 -0.018 0.000 1.051 189 I HN 0.185 nan 8.210 nan 0.000 0.409 190 T N 1.254 115.799 114.554 -0.014 0.000 2.812 190 T HA -0.027 4.324 4.350 0.002 0.000 0.264 190 T C 2.080 176.775 174.700 -0.008 0.000 1.042 190 T CA 1.287 63.382 62.100 -0.010 0.000 1.140 190 T CB -0.288 68.577 68.868 -0.004 0.000 0.870 190 T HN 0.423 nan 8.240 nan 0.000 0.445 191 A N 1.897 124.712 122.820 -0.009 0.000 1.940 191 A HA -0.160 4.161 4.320 0.002 0.000 0.219 191 A C 2.320 179.898 177.584 -0.010 0.000 1.176 191 A CA 1.341 53.373 52.037 -0.010 0.000 0.631 191 A CB -0.370 18.623 19.000 -0.012 0.000 0.814 191 A HN 0.334 nan 8.150 nan 0.000 0.446 192 E N 0.158 120.351 120.200 -0.011 0.000 2.072 192 E HA -0.142 4.209 4.350 0.002 0.000 0.191 192 E C 1.962 178.555 176.600 -0.012 0.000 0.985 192 E CA 1.212 57.605 56.400 -0.011 0.000 0.801 192 E CB -0.338 29.355 29.700 -0.012 0.000 0.750 192 E HN 0.672 nan 8.360 nan 0.000 0.452 193 K N 0.606 120.998 120.400 -0.013 0.000 2.063 193 K HA -0.087 4.233 4.320 0.002 0.000 0.208 193 K C 2.368 178.959 176.600 -0.014 0.000 1.048 193 K CA 0.965 57.243 56.287 -0.015 0.000 0.928 193 K CB -0.204 32.286 32.500 -0.017 0.000 0.713 193 K HN 0.062 nan 8.250 nan 0.000 0.442 194 L N 1.031 122.247 121.223 -0.012 0.000 2.056 194 L HA -0.188 4.153 4.340 0.002 0.000 0.207 194 L C 2.292 179.156 176.870 -0.010 0.000 1.078 194 L CA 1.300 56.134 54.840 -0.010 0.000 0.749 194 L CB -0.367 41.688 42.059 -0.007 0.000 0.901 194 L HN 0.129 nan 8.230 nan 0.000 0.433 195 K N 0.441 120.836 120.400 -0.009 0.000 2.032 195 K HA -0.213 4.108 4.320 0.002 0.000 0.209 195 K C 2.126 178.720 176.600 -0.009 0.000 1.048 195 K CA 1.500 57.782 56.287 -0.009 0.000 0.927 195 K CB -0.141 32.353 32.500 -0.009 0.000 0.712 195 K HN 0.268 nan 8.250 nan 0.000 0.441 196 K N 0.741 121.135 120.400 -0.010 0.000 2.152 196 K HA -0.099 4.222 4.320 0.002 0.000 0.206 196 K C 1.848 178.442 176.600 -0.011 0.000 1.048 196 K CA 1.010 57.290 56.287 -0.011 0.000 0.933 196 K CB -0.075 32.417 32.500 -0.012 0.000 0.721 196 K HN 0.134 nan 8.250 nan 0.000 0.447 197 L N -0.340 120.876 121.223 -0.012 0.000 2.599 197 L HA 0.073 4.414 4.340 0.002 0.000 0.230 197 L C 1.088 177.953 176.870 -0.008 0.000 1.141 197 L CA 0.374 55.207 54.840 -0.012 0.000 0.877 197 L CB -0.087 41.963 42.059 -0.015 0.000 1.009 197 L HN 0.441 nan 8.230 nan 0.000 0.447 198 G N 0.869 109.665 108.800 -0.007 0.000 2.136 198 G HA2 -0.273 3.688 3.960 0.002 0.000 0.242 198 G HA3 -0.273 3.688 3.960 0.002 0.000 0.242 198 G C 0.180 175.078 174.900 -0.003 0.000 0.989 198 G CA -0.312 44.786 45.100 -0.005 0.000 0.682 198 G HN 0.297 nan 8.290 nan 0.000 0.522 199 I N 1.376 121.944 120.570 -0.004 0.000 2.291 199 I HA 0.241 4.412 4.170 0.002 0.000 0.292 199 I C 0.768 176.882 176.117 -0.005 0.000 1.064 199 I CA -0.594 60.704 61.300 -0.003 0.000 1.269 199 I CB 0.738 38.736 38.000 -0.003 0.000 1.418 199 I HN 0.045 nan 8.210 nan 0.000 0.485 200 N N 5.158 123.855 118.700 -0.004 0.000 2.348 200 N HA 0.143 4.884 4.740 0.002 0.000 0.183 200 N C 0.071 175.578 175.510 -0.005 0.000 1.094 200 N CA 0.270 53.317 53.050 -0.005 0.000 0.885 200 N CB 0.895 39.380 38.487 -0.004 0.000 1.065 200 N HN 0.475 nan 8.380 nan 0.000 0.472 201 K N 0.393 120.791 120.400 -0.004 0.000 2.482 201 K HA 0.350 4.671 4.320 0.002 0.000 0.257 201 K C 1.071 177.668 176.600 -0.005 0.000 0.969 201 K CA -0.636 55.650 56.287 -0.003 0.000 0.842 201 K CB 1.785 34.286 32.500 0.002 0.000 1.359 201 K HN -0.195 nan 8.250 nan 0.000 0.441 202 L N 1.156 122.375 121.223 -0.006 0.000 2.043 202 L HA -0.248 4.093 4.340 0.002 0.000 0.212 202 L C 2.150 179.020 176.870 -0.000 0.000 1.075 202 L CA 1.401 56.234 54.840 -0.011 0.000 0.752 202 L CB -0.473 41.585 42.059 -0.002 0.000 0.891 202 L HN 0.377 nan 8.230 nan 0.000 0.432 203 V N -0.344 119.575 119.914 0.007 0.000 2.324 203 V HA -0.347 3.774 4.120 0.002 0.000 0.250 203 V C 2.059 178.157 176.094 0.008 0.000 1.060 203 V CA 2.081 64.386 62.300 0.008 0.000 1.042 203 V CB -0.740 31.087 31.823 0.006 0.000 0.650 203 V HN 0.494 nan 8.190 nan 0.000 0.450 204 D N 0.724 121.128 120.400 0.005 0.000 2.228 204 D HA -0.173 4.468 4.640 0.002 0.000 0.203 204 D C 2.289 178.596 176.300 0.011 0.000 0.988 204 D CA 2.029 56.033 54.000 0.006 0.000 0.864 204 D CB -0.406 40.396 40.800 0.003 0.000 0.928 204 D HN 0.696 nan 8.370 nan 0.000 0.469 205 T N -1.532 113.029 114.554 0.012 0.000 3.051 205 T HA -0.024 4.327 4.350 0.002 0.000 0.269 205 T C 2.039 176.762 174.700 0.038 0.000 1.127 205 T CA 0.332 62.446 62.100 0.024 0.000 1.107 205 T CB -0.312 68.568 68.868 0.021 0.000 0.898 205 T HN 0.168 nan 8.240 nan 0.000 0.517 206 L N 1.431 122.671 121.223 0.028 0.000 2.446 206 L HA 0.183 4.524 4.340 0.002 0.000 0.219 206 L C 2.432 179.320 176.870 0.030 0.000 1.116 206 L CA 0.820 55.678 54.840 0.031 0.000 0.844 206 L CB -0.191 41.880 42.059 0.020 0.000 0.970 206 L HN 0.407 nan 8.230 nan 0.000 0.457 207 S N -0.962 114.753 115.700 0.025 0.000 2.572 207 S HA 0.261 4.732 4.470 0.002 0.000 0.228 207 S C 0.261 174.876 174.600 0.025 0.000 0.963 207 S CA -0.474 57.739 58.200 0.022 0.000 0.939 207 S CB -0.083 63.125 63.200 0.014 0.000 0.804 207 S HN 0.253 nan 8.310 nan 0.000 0.480 208 I N 2.300 122.890 120.570 0.033 0.000 2.493 208 I HA 0.333 4.503 4.170 0.002 0.000 0.298 208 I C -0.380 175.768 176.117 0.052 0.000 0.998 208 I CA -0.949 60.369 61.300 0.031 0.000 1.137 208 I CB 1.645 39.658 38.000 0.020 0.000 1.310 208 I HN 0.262 nan 8.210 nan 0.000 0.445 209 E N 6.021 126.248 120.200 0.044 0.000 2.415 209 E HA -0.106 4.245 4.350 0.002 0.000 0.263 209 E C 0.247 176.899 176.600 0.087 0.000 0.995 209 E CA -0.179 56.263 56.400 0.070 0.000 0.915 209 E CB 0.733 30.460 29.700 0.044 0.000 0.951 209 E HN 0.706 nan 8.360 nan 0.000 0.449 210 F N 4.161 124.114 119.950 0.005 0.000 2.091 210 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 210 F C 1.177 176.982 175.800 0.007 0.000 1.103 210 F CA 2.276 60.281 58.000 0.008 0.000 1.228 210 F CB -0.136 38.869 39.000 0.009 0.000 0.984 210 F HN 0.462 nan 8.300 nan 0.000 0.477 211 D N -0.041 120.290 120.400 -0.114 0.000 2.221 211 D HA -0.199 4.442 4.640 0.002 0.000 0.204 211 D C 2.179 178.349 176.300 -0.216 0.000 0.982 211 D CA 1.406 55.279 54.000 -0.211 0.000 0.857 211 D CB -0.239 40.548 40.800 -0.020 0.000 0.934 211 D HN 0.355 nan 8.370 nan 0.000 0.475 212 K N 0.230 120.546 120.400 -0.141 0.000 2.031 212 K HA -0.035 4.286 4.320 0.002 0.000 0.205 212 K C 2.047 178.561 176.600 -0.143 0.000 1.049 212 K CA 0.452 56.676 56.287 -0.105 0.000 0.939 212 K CB -0.117 32.352 32.500 -0.052 0.000 0.717 212 K HN 0.125 nan 8.250 nan 0.000 0.438 213 L N 1.480 122.598 121.223 -0.174 0.000 1.989 213 L HA -0.239 4.101 4.340 0.002 0.000 0.211 213 L C 2.704 179.428 176.870 -0.243 0.000 1.071 213 L CA 1.765 56.505 54.840 -0.166 0.000 0.749 213 L CB -0.440 41.545 42.059 -0.123 0.000 0.890 213 L HN 0.303 nan 8.230 nan 0.000 0.431 214 K N -0.317 119.796 120.400 -0.479 0.000 2.074 214 K HA -0.205 4.116 4.320 0.002 0.000 0.209 214 K C 1.855 178.317 176.600 -0.230 0.000 1.048 214 K CA 1.717 57.736 56.287 -0.447 0.000 0.926 214 K CB -0.425 31.623 32.500 -0.753 0.000 0.713 214 K HN 0.424 nan 8.250 nan 0.000 0.444 215 G N 0.808 109.488 108.800 -0.200 0.000 2.450 215 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 215 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 215 G C 1.425 176.273 174.900 -0.086 0.000 1.130 215 G CA 0.656 45.686 45.100 -0.117 0.000 0.760 215 G HN 0.201 nan 8.290 nan 0.000 0.557 216 M N 0.223 119.770 119.600 -0.088 0.000 2.325 216 M HA 0.246 4.726 4.480 0.002 0.000 0.265 216 M C 2.449 178.718 176.300 -0.051 0.000 1.094 216 M CA 0.887 56.151 55.300 -0.060 0.000 1.161 216 M CB -0.288 32.280 32.600 -0.052 0.000 1.358 216 M HN 0.487 nan 8.290 nan 0.000 0.446 217 I N -3.025 117.510 120.570 -0.058 0.000 4.082 217 I HA 0.520 4.690 4.170 0.002 0.000 0.337 217 I C 0.467 176.564 176.117 -0.033 0.000 1.352 217 I CA -0.035 61.243 61.300 -0.036 0.000 1.097 217 I CB 0.071 38.061 38.000 -0.018 0.000 1.048 217 I HN 0.276 nan 8.210 nan 0.000 0.393 218 G N 2.153 110.920 108.800 -0.055 0.000 2.675 218 G HA2 -0.209 3.752 3.960 0.002 0.000 0.686 218 G HA3 -0.209 3.752 3.960 0.002 0.000 0.686 218 G C 0.052 174.935 174.900 -0.029 0.000 1.215 218 G CA 0.112 45.188 45.100 -0.039 0.000 0.777 218 G HN 0.440 nan 8.290 nan 0.000 0.638 219 E N 0.549 120.749 120.200 -0.001 0.000 2.058 219 E HA -0.094 4.257 4.350 0.002 0.000 0.194 219 E C 2.859 179.550 176.600 0.152 0.000 0.997 219 E CA 2.162 58.616 56.400 0.089 0.000 0.801 219 E CB -0.199 29.581 29.700 0.133 0.000 0.746 219 E HN 1.122 nan 8.360 nan 0.000 0.450 220 A N 1.172 124.050 122.820 0.096 0.000 1.865 220 A HA -0.261 4.060 4.320 0.002 0.000 0.217 220 A C 2.136 179.796 177.584 0.126 0.000 1.191 220 A CA 2.162 54.255 52.037 0.093 0.000 0.623 220 A CB -0.563 18.457 19.000 0.034 0.000 0.826 220 A HN 0.154 nan 8.150 nan 0.000 0.444 221 K N -0.204 120.252 120.400 0.093 0.000 2.097 221 K HA 0.022 4.343 4.320 0.002 0.000 0.206 221 K C 1.996 178.716 176.600 0.199 0.000 1.049 221 K CA 1.461 57.830 56.287 0.137 0.000 0.933 221 K CB -0.454 32.087 32.500 0.069 0.000 0.717 221 K HN 0.377 nan 8.250 nan 0.000 0.442 222 A N 0.906 123.819 122.820 0.155 0.000 1.855 222 A HA -0.174 4.147 4.320 0.002 0.000 0.215 222 A C 1.916 179.674 177.584 0.289 0.000 1.191 222 A CA 1.832 53.980 52.037 0.185 0.000 0.613 222 A CB -0.461 18.598 19.000 0.098 0.000 0.829 222 A HN 0.318 nan 8.150 nan 0.000 0.442 223 K N -1.634 118.970 120.400 0.339 0.000 2.103 223 K HA -0.185 4.136 4.320 0.002 0.000 0.207 223 K C 1.971 178.703 176.600 0.220 0.000 1.048 223 K CA 1.705 58.138 56.287 0.244 0.000 0.930 223 K CB -0.416 32.194 32.500 0.184 0.000 0.716 223 K HN 0.616 nan 8.250 nan 0.000 0.444 224 Y N 1.899 122.266 120.300 0.112 0.000 2.070 224 Y HA -0.225 4.327 4.550 0.003 0.000 0.280 224 Y C 1.793 177.737 175.900 0.074 0.000 1.148 224 Y CA 1.451 59.615 58.100 0.106 0.000 1.125 224 Y CB -0.485 38.011 38.460 0.060 0.000 0.975 224 Y HN -0.087 nan 8.280 nan 0.000 0.492 225 L N -0.290 120.887 121.223 -0.077 0.000 2.046 225 L HA -0.245 4.096 4.340 0.002 0.000 0.208 225 L C 2.518 179.331 176.870 -0.095 0.000 1.077 225 L CA 1.609 56.329 54.840 -0.199 0.000 0.747 225 L CB -0.593 41.441 42.059 -0.041 0.000 0.896 225 L HN 0.306 nan 8.230 nan 0.000 0.432 226 I N -0.374 120.206 120.570 0.017 0.000 2.252 226 I HA -0.277 3.894 4.170 0.002 0.000 0.245 226 I C 2.821 178.950 176.117 0.020 0.000 1.102 226 I CA 1.488 62.809 61.300 0.036 0.000 1.385 226 I CB -0.386 37.663 38.000 0.082 0.000 1.064 226 I HN 0.354 nan 8.210 nan 0.000 0.414 227 S N 1.404 117.126 115.700 0.037 0.000 2.383 227 S HA -0.161 4.310 4.470 0.002 0.000 0.229 227 S C 2.007 176.656 174.600 0.081 0.000 1.030 227 S CA 1.038 59.281 58.200 0.073 0.000 1.002 227 S CB -0.844 62.443 63.200 0.146 0.000 0.829 227 S HN 0.406 nan 8.310 nan 0.000 0.467 228 L N 1.274 122.491 121.223 -0.011 0.000 2.027 228 L HA 0.039 4.380 4.340 0.002 0.000 0.206 228 L C 3.213 180.114 176.870 0.051 0.000 1.074 228 L CA 1.144 55.977 54.840 -0.011 0.000 0.745 228 L CB -0.805 41.083 42.059 -0.286 0.000 0.898 228 L HN 0.476 nan 8.230 nan 0.000 0.433 229 A N -0.142 122.678 122.820 0.001 0.000 2.019 229 A HA -0.182 4.139 4.320 0.002 0.000 0.219 229 A C 2.262 179.861 177.584 0.025 0.000 1.164 229 A CA 1.350 53.398 52.037 0.018 0.000 0.644 229 A CB -0.436 18.567 19.000 0.004 0.000 0.805 229 A HN 0.345 nan 8.150 nan 0.000 0.449 230 R N -1.224 119.294 120.500 0.029 0.000 2.310 230 R HA 0.020 4.361 4.340 0.002 0.000 0.202 230 R C -0.071 176.245 176.300 0.028 0.000 0.933 230 R CA 0.513 56.627 56.100 0.023 0.000 1.054 230 R CB 0.105 30.416 30.300 0.020 0.000 0.985 230 R HN 0.421 nan 8.270 nan 0.000 0.489 231 D N 1.086 121.515 120.400 0.048 0.000 2.746 231 D HA -0.170 4.471 4.640 0.002 0.000 0.236 231 D C -0.344 175.994 176.300 0.063 0.000 1.129 231 D CA 0.995 55.023 54.000 0.046 0.000 0.691 231 D CB -0.917 39.879 40.800 -0.007 0.000 1.077 231 D HN 0.489 nan 8.370 nan 0.000 0.432 232 E N -0.951 119.303 120.200 0.091 0.000 2.641 232 E HA 0.025 4.376 4.350 0.002 0.000 0.224 232 E C 0.170 176.828 176.600 0.097 0.000 0.951 232 E CA -0.517 55.926 56.400 0.071 0.000 1.102 232 E CB 0.594 30.316 29.700 0.037 0.000 1.091 232 E HN 0.419 nan 8.360 nan 0.000 0.507 233 Y N 2.199 122.521 120.300 0.038 0.000 2.544 233 Y HA 0.096 4.646 4.550 0.001 0.000 0.330 233 Y C 0.033 175.966 175.900 0.054 0.000 1.136 233 Y CA 0.410 58.536 58.100 0.043 0.000 1.417 233 Y CB 0.408 38.890 38.460 0.038 0.000 1.229 233 Y HN -0.134 nan 8.280 nan 0.000 0.532 234 N N 5.328 123.716 118.700 -0.521 0.000 2.732 234 N HA 0.031 4.772 4.740 0.002 0.000 0.230 234 N C -1.700 173.557 175.510 -0.422 0.000 1.487 234 N CA -0.300 52.547 53.050 -0.337 0.000 0.765 234 N CB 0.295 38.709 38.487 -0.120 0.000 1.384 234 N HN 0.704 nan 8.380 nan 0.000 0.530 235 E N 2.072 121.874 120.200 -0.663 0.000 2.259 235 E HA 0.326 4.677 4.350 0.002 0.000 0.281 235 E C -2.052 174.437 176.600 -0.186 0.000 1.037 235 E CA -1.584 54.587 56.400 -0.383 0.000 0.854 235 E CB 0.922 30.411 29.700 -0.352 0.000 1.051 235 E HN 0.310 nan 8.360 nan 0.000 0.409 236 P HA 0.054 nan 4.420 nan 0.000 0.272 236 P C -0.564 176.701 177.300 -0.059 0.000 1.223 236 P CA -0.321 62.739 63.100 -0.067 0.000 0.784 236 P CB 0.670 32.340 31.700 -0.050 0.000 0.923 237 I N 3.376 123.933 120.570 -0.023 0.000 2.337 237 I HA 0.246 4.417 4.170 0.002 0.000 0.291 237 I C 1.049 177.173 176.117 0.012 0.000 1.046 237 I CA 0.388 61.687 61.300 -0.002 0.000 1.324 237 I CB -0.276 37.759 38.000 0.058 0.000 1.409 237 I HN 0.179 nan 8.210 nan 0.000 0.494 238 R N 3.174 123.679 120.500 0.009 0.000 2.774 238 R HA 0.474 4.815 4.340 0.002 0.000 0.272 238 R C -0.732 175.587 176.300 0.031 0.000 1.000 238 R CA -0.946 55.164 56.100 0.017 0.000 0.906 238 R CB 1.624 31.925 30.300 0.002 0.000 1.227 238 R HN 0.398 nan 8.270 nan 0.000 0.468 239 T N 2.846 117.420 114.554 0.034 0.000 2.902 239 T HA 0.137 4.488 4.350 0.002 0.000 0.301 239 T C 0.438 175.160 174.700 0.037 0.000 1.012 239 T CA 0.268 62.392 62.100 0.041 0.000 1.151 239 T CB 0.276 69.167 68.868 0.037 0.000 0.946 239 T HN 0.096 nan 8.240 nan 0.000 0.542 240 R N 1.712 122.239 120.500 0.045 0.000 2.346 240 R HA 0.561 4.902 4.340 0.002 0.000 0.311 240 R C -0.365 175.963 176.300 0.047 0.000 0.983 240 R CA -0.811 55.313 56.100 0.042 0.000 0.880 240 R CB 1.365 31.694 30.300 0.048 0.000 1.100 240 R HN 0.527 nan 8.270 nan 0.000 0.453 241 V N 0.316 120.258 119.914 0.047 0.000 2.459 241 V HA 0.487 4.608 4.120 0.002 0.000 0.295 241 V C 0.274 176.415 176.094 0.079 0.000 1.029 241 V CA -1.262 61.077 62.300 0.065 0.000 0.874 241 V CB 1.682 33.545 31.823 0.067 0.000 0.985 241 V HN 0.617 nan 8.190 nan 0.000 0.438 242 R N 3.161 123.727 120.500 0.111 0.000 2.502 242 R HA 0.187 4.527 4.340 0.002 0.000 0.292 242 R C 0.587 176.993 176.300 0.176 0.000 0.998 242 R CA 0.334 56.521 56.100 0.144 0.000 1.056 242 R CB 0.756 31.165 30.300 0.183 0.000 0.939 242 R HN 0.810 nan 8.270 nan 0.000 0.411 243 K N 0.312 120.738 120.400 0.043 0.000 2.354 243 K HA 0.048 4.369 4.320 0.002 0.000 0.194 243 K C 0.287 176.631 176.600 -0.428 0.000 1.045 243 K CA 0.292 56.480 56.287 -0.164 0.000 1.026 243 K CB 0.617 33.037 32.500 -0.133 0.000 0.866 243 K HN 0.650 nan 8.250 nan 0.000 0.530 244 S N 0.009 115.637 115.700 -0.121 0.000 2.570 244 S HA 0.585 5.056 4.470 0.002 0.000 0.270 244 S C -1.233 173.503 174.600 0.227 0.000 1.149 244 S CA -1.029 57.143 58.200 -0.048 0.000 0.837 244 S CB 1.808 64.960 63.200 -0.081 0.000 1.124 244 S HN -0.092 nan 8.310 nan 0.000 0.465 245 I N 1.189 121.957 120.570 0.330 0.000 2.607 245 I HA 0.833 5.003 4.170 0.002 0.000 0.290 245 I C 0.431 176.699 176.117 0.251 0.000 1.129 245 I CA -0.134 61.331 61.300 0.276 0.000 1.042 245 I CB 1.423 39.588 38.000 0.275 0.000 1.242 245 I HN 1.183 nan 8.210 nan 0.000 0.421 246 G N 5.791 114.696 108.800 0.175 0.000 2.600 246 G HA2 0.772 4.733 3.960 0.002 0.000 0.293 246 G HA3 0.772 4.733 3.960 0.002 0.000 0.293 246 G C -1.551 173.426 174.900 0.128 0.000 1.408 246 G CA -0.595 44.593 45.100 0.146 0.000 0.782 246 G HN 0.325 nan 8.290 nan 0.000 0.482 247 R N -0.682 119.885 120.500 0.112 0.000 2.535 247 R HA 0.517 4.858 4.340 0.002 0.000 0.274 247 R C -1.756 174.592 176.300 0.079 0.000 1.090 247 R CA -0.595 55.569 56.100 0.106 0.000 0.930 247 R CB 1.844 32.228 30.300 0.140 0.000 1.223 247 R HN 0.713 nan 8.270 nan 0.000 0.441 248 I N 1.615 122.222 120.570 0.062 0.000 2.533 248 I HA 0.524 4.695 4.170 0.002 0.000 0.290 248 I C -1.125 175.017 176.117 0.042 0.000 1.056 248 I CA -0.906 60.418 61.300 0.040 0.000 1.057 248 I CB 2.039 40.050 38.000 0.017 0.000 1.240 248 I HN 0.346 nan 8.210 nan 0.000 0.423 249 V N 5.982 125.918 119.914 0.037 0.000 2.864 249 V HA 0.585 4.706 4.120 0.002 0.000 0.314 249 V C -0.189 175.877 176.094 -0.047 0.000 1.073 249 V CA -0.155 62.168 62.300 0.038 0.000 0.956 249 V CB 2.496 34.392 31.823 0.122 0.000 1.023 249 V HN 0.830 nan 8.190 nan 0.000 0.435 250 T N 7.068 121.589 114.554 -0.055 0.000 2.806 250 T HA 0.473 4.824 4.350 0.002 0.000 0.290 250 T C -0.051 174.490 174.700 -0.265 0.000 0.966 250 T CA -0.121 61.900 62.100 -0.132 0.000 1.060 250 T CB 0.668 69.490 68.868 -0.077 0.000 0.927 250 T HN 0.599 nan 8.240 nan 0.000 0.485 251 M N 2.822 122.145 119.600 -0.462 0.000 2.274 251 M HA 0.298 4.779 4.480 0.002 0.000 0.344 251 M C 1.445 177.598 176.300 -0.245 0.000 1.161 251 M CA -0.777 54.050 55.300 -0.787 0.000 1.126 251 M CB 1.052 33.108 32.600 -0.906 0.000 1.522 251 M HN 0.446 nan 8.290 nan 0.000 0.461 252 K N 1.694 122.078 120.400 -0.026 0.000 2.059 252 K HA -0.146 4.175 4.320 0.002 0.000 0.212 252 K C 0.401 177.018 176.600 0.028 0.000 1.050 252 K CA 1.660 57.985 56.287 0.063 0.000 0.927 252 K CB 0.090 32.677 32.500 0.144 0.000 0.714 252 K HN 0.701 nan 8.250 nan 0.000 0.447 253 R N -0.497 120.008 120.500 0.008 0.000 2.771 253 R HA 0.365 4.706 4.340 0.002 0.000 0.274 253 R C -0.997 175.285 176.300 -0.031 0.000 0.987 253 R CA -0.977 55.128 56.100 0.008 0.000 0.908 253 R CB 0.782 31.102 30.300 0.035 0.000 1.213 253 R HN -0.214 nan 8.270 nan 0.000 0.468 254 N N 0.604 119.290 118.700 -0.024 0.000 2.381 254 N HA 0.177 4.918 4.740 0.002 0.000 0.241 254 N C -0.618 174.877 175.510 -0.025 0.000 1.279 254 N CA 0.110 53.138 53.050 -0.038 0.000 0.896 254 N CB 1.112 39.586 38.487 -0.022 0.000 1.118 254 N HN 0.652 nan 8.380 nan 0.000 0.438 255 S N -0.636 115.046 115.700 -0.030 0.000 2.611 255 S HA 0.509 4.980 4.470 0.002 0.000 0.268 255 S C -0.590 174.001 174.600 -0.015 0.000 1.156 255 S CA -0.711 57.481 58.200 -0.014 0.000 0.817 255 S CB 1.017 64.216 63.200 -0.001 0.000 1.122 255 S HN 0.603 nan 8.310 nan 0.000 0.466 256 R N 0.729 121.225 120.500 -0.006 0.000 2.538 256 R HA 0.251 4.592 4.340 0.002 0.000 0.372 256 R C -0.366 175.933 176.300 -0.001 0.000 0.950 256 R CA -0.300 55.796 56.100 -0.006 0.000 1.168 256 R CB 0.391 30.688 30.300 -0.004 0.000 1.542 256 R HN 0.529 nan 8.270 nan 0.000 0.536 257 N N 2.142 120.844 118.700 0.003 0.000 2.415 257 N HA -0.006 4.735 4.740 0.002 0.000 0.246 257 N C 1.002 176.515 175.510 0.004 0.000 1.078 257 N CA -0.005 53.049 53.050 0.008 0.000 0.942 257 N CB 1.264 39.760 38.487 0.014 0.000 1.140 257 N HN 0.057 nan 8.380 nan 0.000 0.501 258 L N 4.343 125.567 121.223 0.000 0.000 2.021 258 L HA -0.180 4.161 4.340 0.002 0.000 0.215 258 L C 1.824 178.682 176.870 -0.021 0.000 1.074 258 L CA 1.921 56.755 54.840 -0.010 0.000 0.760 258 L CB -0.270 41.791 42.059 0.002 0.000 0.889 258 L HN 0.554 nan 8.230 nan 0.000 0.433 259 E N -0.579 119.619 120.200 -0.002 0.000 2.268 259 E HA -0.227 4.124 4.350 0.002 0.000 0.195 259 E C 2.060 178.658 176.600 -0.004 0.000 0.995 259 E CA 0.989 57.388 56.400 -0.002 0.000 0.836 259 E CB -0.036 29.673 29.700 0.016 0.000 0.763 259 E HN 0.694 nan 8.360 nan 0.000 0.491 260 E N 0.010 120.218 120.200 0.015 0.000 2.190 260 E HA -0.001 4.350 4.350 0.002 0.000 0.191 260 E C 1.981 178.644 176.600 0.104 0.000 0.978 260 E CA 0.150 56.581 56.400 0.052 0.000 0.839 260 E CB 0.225 29.961 29.700 0.060 0.000 0.787 260 E HN 0.184 nan 8.360 nan 0.000 0.473 261 I N 0.607 121.209 120.570 0.054 0.000 2.480 261 I HA -0.159 4.012 4.170 0.002 0.000 0.251 261 I C 2.233 178.332 176.117 -0.031 0.000 1.124 261 I CA 0.483 61.827 61.300 0.072 0.000 1.444 261 I CB -0.085 37.909 38.000 -0.009 0.000 1.098 261 I HN -0.035 nan 8.210 nan 0.000 0.428 262 K N 1.157 121.434 120.400 -0.205 0.000 2.052 262 K HA -0.206 4.115 4.320 0.002 0.000 0.215 262 K C -0.484 175.714 176.600 -0.670 0.000 1.053 262 K CA 2.080 58.007 56.287 -0.599 0.000 0.934 262 K CB -1.443 30.701 32.500 -0.593 0.000 0.717 262 K HN 0.302 nan 8.250 nan 0.000 0.450 263 P HA -0.201 nan 4.420 nan 0.000 0.216 263 P C 1.087 178.281 177.300 -0.176 0.000 1.150 263 P CA 1.665 64.647 63.100 -0.198 0.000 0.843 263 P CB -0.119 31.449 31.700 -0.219 0.000 0.787 264 Y N -0.331 119.909 120.300 -0.100 0.000 2.163 264 Y HA -0.109 4.443 4.550 0.002 0.000 0.288 264 Y C 2.663 178.526 175.900 -0.061 0.000 1.136 264 Y CA 0.754 58.822 58.100 -0.053 0.000 1.147 264 Y CB -1.447 36.982 38.460 -0.052 0.000 0.987 264 Y HN -0.156 nan 8.280 nan 0.000 0.509 265 L N -0.887 120.342 121.223 0.010 0.000 2.042 265 L HA -0.216 4.125 4.340 0.002 0.000 0.210 265 L C 1.901 178.793 176.870 0.035 0.000 1.076 265 L CA 1.797 56.609 54.840 -0.047 0.000 0.749 265 L CB -0.946 40.995 42.059 -0.196 0.000 0.893 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N 0.091 119.989 119.950 -0.087 0.000 2.186 266 F HA -0.086 4.442 4.527 0.002 0.000 0.299 266 F C 2.648 178.410 175.800 -0.062 0.000 1.090 266 F CA 1.113 58.982 58.000 -0.219 0.000 1.307 266 F CB -1.055 37.876 39.000 -0.115 0.000 1.019 266 F HN 0.095 nan 8.300 nan 0.000 0.489 267 R N 0.037 120.650 120.500 0.188 0.000 2.092 267 R HA -0.060 4.281 4.340 0.002 0.000 0.231 267 R C 2.436 178.831 176.300 0.157 0.000 1.119 267 R CA 1.200 57.389 56.100 0.148 0.000 0.970 267 R CB -0.683 29.674 30.300 0.095 0.000 0.864 267 R HN 0.216 nan 8.270 nan 0.000 0.440 268 A N 0.802 123.715 122.820 0.155 0.000 1.933 268 A HA -0.131 4.190 4.320 0.002 0.000 0.218 268 A C 2.100 179.822 177.584 0.230 0.000 1.175 268 A CA 1.201 53.337 52.037 0.165 0.000 0.628 268 A CB -0.449 18.629 19.000 0.130 0.000 0.814 268 A HN 0.200 nan 8.150 nan 0.000 0.444 269 I N -0.521 120.188 120.570 0.231 0.000 2.202 269 I HA -0.192 3.979 4.170 0.002 0.000 0.242 269 I C 2.481 178.836 176.117 0.396 0.000 1.091 269 I CA 1.122 62.637 61.300 0.359 0.000 1.368 269 I CB -0.362 37.727 38.000 0.147 0.000 1.058 269 I HN 0.295 nan 8.210 nan 0.000 0.410 270 E N 1.002 121.365 120.200 0.272 0.000 2.058 270 E HA -0.246 4.105 4.350 0.002 0.000 0.194 270 E C 2.039 178.803 176.600 0.275 0.000 0.997 270 E CA 1.435 57.990 56.400 0.258 0.000 0.801 270 E CB -0.296 29.518 29.700 0.190 0.000 0.746 270 E HN 0.570 nan 8.360 nan 0.000 0.450 271 E N 0.522 120.864 120.200 0.237 0.000 2.110 271 E HA -0.097 4.254 4.350 0.002 0.000 0.193 271 E C 2.238 179.012 176.600 0.290 0.000 0.988 271 E CA 0.971 57.515 56.400 0.241 0.000 0.804 271 E CB -0.026 29.783 29.700 0.182 0.000 0.745 271 E HN 0.039 nan 8.360 nan 0.000 0.458 272 S N 0.212 116.096 115.700 0.306 0.000 2.368 272 S HA -0.153 4.318 4.470 0.002 0.000 0.225 272 S C 1.709 176.386 174.600 0.129 0.000 1.030 272 S CA 1.003 59.376 58.200 0.289 0.000 0.999 272 S CB -0.273 63.233 63.200 0.509 0.000 0.844 272 S HN 0.298 nan 8.310 nan 0.000 0.459 273 Y N -0.050 120.305 120.300 0.091 0.000 2.242 273 Y HA -0.100 4.451 4.550 0.002 0.000 0.291 273 Y C 2.254 178.173 175.900 0.033 0.000 1.137 273 Y CA 1.069 59.152 58.100 -0.029 0.000 1.181 273 Y CB -0.573 37.867 38.460 -0.034 0.000 0.989 273 Y HN 0.345 nan 8.280 nan 0.000 0.527 274 Y N 1.071 121.445 120.300 0.124 0.000 2.181 274 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 274 Y C 2.132 178.041 175.900 0.015 0.000 1.146 274 Y CA 1.592 59.730 58.100 0.063 0.000 1.164 274 Y CB -0.245 38.255 38.460 0.067 0.000 0.982 274 Y HN -0.157 nan 8.280 nan 0.000 0.515 275 K N 0.403 120.780 120.400 -0.038 0.000 2.057 275 K HA -0.124 4.197 4.320 0.002 0.000 0.206 275 K C 2.222 178.708 176.600 -0.191 0.000 1.050 275 K CA 1.405 57.608 56.287 -0.141 0.000 0.935 275 K CB -0.770 31.744 32.500 0.022 0.000 0.715 275 K HN 0.426 nan 8.250 nan 0.000 0.439 276 L N 0.713 121.814 121.223 -0.204 0.000 2.079 276 L HA -0.273 4.068 4.340 0.002 0.000 0.210 276 L C 1.403 178.094 176.870 -0.299 0.000 1.081 276 L CA 1.228 55.876 54.840 -0.319 0.000 0.752 276 L CB -0.428 41.343 42.059 -0.479 0.000 0.896 276 L HN 0.326 nan 8.230 nan 0.000 0.433 277 D N -0.507 119.747 120.400 -0.244 0.000 4.344 277 D HA -0.331 4.310 4.640 0.002 0.000 0.144 277 D C 1.267 177.469 176.300 -0.163 0.000 0.730 277 D CA 2.416 56.293 54.000 -0.206 0.000 1.156 277 D CB -0.755 39.916 40.800 -0.214 0.000 0.570 277 D HN 0.203 nan 8.370 nan 0.000 0.533 278 K N 0.272 120.572 120.400 -0.168 0.000 2.361 278 K HA 0.204 4.525 4.320 0.002 0.000 0.194 278 K C 0.629 177.121 176.600 -0.180 0.000 1.032 278 K CA -0.069 56.136 56.287 -0.136 0.000 1.048 278 K CB 0.367 32.806 32.500 -0.102 0.000 0.842 278 K HN 0.169 nan 8.250 nan 0.000 0.526 279 R N 1.450 121.775 120.500 -0.293 0.000 2.491 279 R HA 0.154 4.495 4.340 0.002 0.000 0.283 279 R C -0.259 175.825 176.300 -0.361 0.000 1.072 279 R CA 0.109 55.956 56.100 -0.421 0.000 1.048 279 R CB 0.517 30.310 30.300 -0.846 0.000 0.983 279 R HN -0.040 nan 8.270 nan 0.000 0.450 280 I N 5.521 125.967 120.570 -0.206 0.000 2.382 280 I HA 0.292 4.463 4.170 0.002 0.000 0.286 280 I C -2.124 174.040 176.117 0.078 0.000 1.002 280 I CA -3.006 58.245 61.300 -0.080 0.000 1.135 280 I CB 1.377 39.374 38.000 -0.006 0.000 1.288 280 I HN 0.406 nan 8.210 nan 0.000 0.448 281 P HA 0.364 nan 4.420 nan 0.000 0.286 281 P C -0.244 177.200 177.300 0.241 0.000 1.261 281 P CA -0.529 62.783 63.100 0.354 0.000 0.821 281 P CB 1.903 33.871 31.700 0.448 0.000 1.013 282 K N 0.442 120.983 120.400 0.234 0.000 2.355 282 K HA 0.379 4.700 4.320 0.002 0.000 0.198 282 K C 0.589 177.347 176.600 0.264 0.000 1.039 282 K CA 0.017 56.422 56.287 0.196 0.000 1.075 282 K CB 0.826 33.413 32.500 0.145 0.000 0.870 282 K HN 0.500 nan 8.250 nan 0.000 0.540 283 A N 1.577 124.557 122.820 0.266 0.000 2.401 283 A HA 0.705 5.026 4.320 0.002 0.000 0.310 283 A C -1.355 176.399 177.584 0.282 0.000 1.075 283 A CA -0.686 51.497 52.037 0.243 0.000 0.746 283 A CB 1.267 20.369 19.000 0.169 0.000 1.277 283 A HN 0.222 nan 8.150 nan 0.000 0.425 284 I N 1.166 121.831 120.570 0.157 0.000 2.569 284 I HA 0.617 4.788 4.170 0.002 0.000 0.290 284 I C -1.660 174.353 176.117 -0.174 0.000 1.088 284 I CA -0.471 60.837 61.300 0.014 0.000 1.047 284 I CB 1.764 39.852 38.000 0.148 0.000 1.237 284 I HN 0.858 nan 8.210 nan 0.000 0.421 285 H N 4.880 123.858 119.070 -0.154 0.000 2.600 285 H HA 0.540 5.097 4.556 0.002 0.000 0.357 285 H C -1.027 174.226 175.328 -0.124 0.000 1.106 285 H CA -0.408 55.580 56.048 -0.100 0.000 1.193 285 H CB 2.400 32.110 29.762 -0.087 0.000 1.594 285 H HN 0.254 nan 8.280 nan 0.000 0.526 286 V N 4.381 124.308 119.914 0.022 0.000 2.427 286 V HA 0.319 4.439 4.120 0.002 0.000 0.286 286 V C -0.411 175.693 176.094 0.017 0.000 1.034 286 V CA -0.576 61.723 62.300 -0.002 0.000 0.893 286 V CB 1.462 33.286 31.823 0.000 0.000 0.982 286 V HN 0.493 nan 8.190 nan 0.000 0.452 287 V N 4.220 124.133 119.914 -0.001 0.000 2.495 287 V HA 0.862 4.983 4.120 0.002 0.000 0.298 287 V C 0.167 176.252 176.094 -0.014 0.000 1.031 287 V CA -0.507 61.790 62.300 -0.004 0.000 0.871 287 V CB 1.655 33.469 31.823 -0.014 0.000 0.988 287 V HN 0.974 nan 8.190 nan 0.000 0.432 288 A N 4.094 126.904 122.820 -0.016 0.000 2.386 288 A HA 0.880 5.201 4.320 0.002 0.000 0.311 288 A C -1.035 176.533 177.584 -0.026 0.000 1.068 288 A CA -0.600 51.422 52.037 -0.025 0.000 0.743 288 A CB 1.930 20.916 19.000 -0.024 0.000 1.258 288 A HN 0.641 nan 8.150 nan 0.000 0.429 289 V N 2.869 122.762 119.914 -0.034 0.000 2.357 289 V HA 0.448 4.569 4.120 0.002 0.000 0.284 289 V C 0.816 176.889 176.094 -0.034 0.000 1.018 289 V CA -0.064 62.217 62.300 -0.031 0.000 0.841 289 V CB 1.370 33.173 31.823 -0.033 0.000 0.991 289 V HN 1.124 nan 8.190 nan 0.000 0.437 290 T N 1.073 115.611 114.554 -0.026 0.000 2.766 290 T HA 0.167 4.518 4.350 0.002 0.000 0.295 290 T C 1.296 175.983 174.700 -0.022 0.000 1.024 290 T CA 0.126 62.212 62.100 -0.024 0.000 1.018 290 T CB 0.752 69.609 68.868 -0.018 0.000 1.002 290 T HN 0.840 nan 8.240 nan 0.000 0.532 291 E N 0.802 120.990 120.200 -0.019 0.000 2.171 291 E HA -0.232 4.119 4.350 0.002 0.000 0.197 291 E C 0.883 177.478 176.600 -0.008 0.000 0.997 291 E CA 1.523 57.915 56.400 -0.013 0.000 0.810 291 E CB -0.424 29.270 29.700 -0.010 0.000 0.738 291 E HN 0.837 nan 8.360 nan 0.000 0.467 292 D N 1.697 122.092 120.400 -0.009 0.000 2.434 292 D HA 0.006 4.647 4.640 0.002 0.000 0.232 292 D C 0.615 176.910 176.300 -0.008 0.000 1.166 292 D CA -0.259 53.737 54.000 -0.006 0.000 0.830 292 D CB -0.301 40.495 40.800 -0.006 0.000 0.960 292 D HN 0.315 nan 8.370 nan 0.000 0.497 293 L N -0.579 120.638 121.223 -0.010 0.000 3.839 293 L HA -0.237 4.104 4.340 0.002 0.000 0.416 293 L C 0.137 176.999 176.870 -0.014 0.000 1.195 293 L CA 0.604 55.436 54.840 -0.012 0.000 0.946 293 L CB -1.446 40.608 42.059 -0.009 0.000 1.891 293 L HN 0.215 nan 8.230 nan 0.000 0.963 294 D N 0.362 120.754 120.400 -0.014 0.000 2.348 294 D HA 0.622 5.263 4.640 0.002 0.000 0.249 294 D C 0.049 176.339 176.300 -0.017 0.000 1.110 294 D CA -0.209 53.782 54.000 -0.015 0.000 0.967 294 D CB 1.144 41.936 40.800 -0.013 0.000 1.139 294 D HN 0.149 nan 8.370 nan 0.000 0.466 295 I N 1.521 122.081 120.570 -0.017 0.000 2.436 295 I HA 0.311 4.482 4.170 0.002 0.000 0.289 295 I C -0.594 175.513 176.117 -0.016 0.000 1.010 295 I CA -0.871 60.417 61.300 -0.019 0.000 1.098 295 I CB 1.985 39.972 38.000 -0.021 0.000 1.266 295 I HN -0.003 nan 8.210 nan 0.000 0.434 296 V N 4.434 124.340 119.914 -0.014 0.000 2.789 296 V HA 0.709 4.830 4.120 0.002 0.000 0.311 296 V C -0.320 175.774 176.094 -0.001 0.000 1.073 296 V CA -0.460 61.836 62.300 -0.008 0.000 0.921 296 V CB 2.190 34.009 31.823 -0.008 0.000 1.009 296 V HN 0.887 nan 8.190 nan 0.000 0.426 297 S N 4.148 119.855 115.700 0.011 0.000 2.579 297 S HA 0.867 5.338 4.470 0.002 0.000 0.272 297 S C -1.413 173.220 174.600 0.055 0.000 1.141 297 S CA -1.083 57.138 58.200 0.034 0.000 0.843 297 S CB 2.828 66.054 63.200 0.043 0.000 1.122 297 S HN 0.589 nan 8.310 nan 0.000 0.468 298 R N 0.426 120.964 120.500 0.064 0.000 2.548 298 R HA 0.734 5.075 4.340 0.002 0.000 0.280 298 R C -0.131 176.153 176.300 -0.026 0.000 1.061 298 R CA -0.348 55.771 56.100 0.031 0.000 0.915 298 R CB 1.690 31.991 30.300 0.001 0.000 1.210 298 R HN 1.064 nan 8.270 nan 0.000 0.442 299 G N 0.696 109.401 108.800 -0.158 0.000 2.949 299 G HA2 0.764 4.725 3.960 0.002 0.000 0.285 299 G HA3 0.764 4.725 3.960 0.002 0.000 0.285 299 G C -1.372 173.290 174.900 -0.397 0.000 1.395 299 G CA -0.600 44.164 45.100 -0.559 0.000 0.901 299 G HN 0.374 nan 8.290 nan 0.000 0.519 300 R N -0.789 119.461 120.500 -0.415 0.000 2.561 300 R HA 0.507 4.847 4.340 0.002 0.000 0.266 300 R C -1.649 174.511 176.300 -0.233 0.000 1.091 300 R CA -0.438 55.478 56.100 -0.306 0.000 0.927 300 R CB 1.778 31.881 30.300 -0.327 0.000 1.240 300 R HN 0.553 nan 8.270 nan 0.000 0.449 301 T N 4.518 118.931 114.554 -0.234 0.000 2.771 301 T HA 0.479 4.830 4.350 0.002 0.000 0.281 301 T C -0.802 173.775 174.700 -0.205 0.000 0.982 301 T CA -0.158 61.891 62.100 -0.086 0.000 0.978 301 T CB 0.291 69.135 68.868 -0.041 0.000 0.930 301 T HN 0.234 nan 8.240 nan 0.000 0.447 302 F N 3.957 123.845 119.950 -0.103 0.000 2.403 302 F HA 0.397 4.925 4.527 0.002 0.000 0.326 302 F C -1.062 174.613 175.800 -0.208 0.000 1.081 302 F CA -2.329 55.540 58.000 -0.218 0.000 1.041 302 F CB 0.987 39.734 39.000 -0.421 0.000 1.234 302 F HN 0.349 nan 8.300 nan 0.000 0.503 303 P HA -0.026 nan 4.420 nan 0.000 0.245 303 P C -0.581 176.781 177.300 0.103 0.000 1.212 303 P CA 1.063 64.192 63.100 0.048 0.000 0.774 303 P CB -0.061 31.701 31.700 0.103 0.000 0.999 304 H N -3.074 116.104 119.070 0.180 0.000 2.942 304 H HA 0.546 5.103 4.556 0.002 0.000 0.316 304 H C -0.246 175.146 175.328 0.108 0.000 1.323 304 H CA -0.995 55.124 56.048 0.118 0.000 1.144 304 H CB 0.548 30.361 29.762 0.085 0.000 1.866 304 H HN -0.153 nan 8.280 nan 0.000 0.545 305 G N 0.299 109.247 108.800 0.247 0.000 2.544 305 G HA2 0.385 4.346 3.960 0.002 0.000 0.242 305 G HA3 0.385 4.346 3.960 0.002 0.000 0.242 305 G C -0.145 174.838 174.900 0.139 0.000 1.247 305 G CA -0.656 44.537 45.100 0.155 0.000 0.840 305 G HN 0.497 nan 8.290 nan 0.000 0.578 306 I N 1.771 122.372 120.570 0.052 0.000 2.304 306 I HA 0.168 4.339 4.170 0.002 0.000 0.291 306 I C 0.969 177.129 176.117 0.072 0.000 1.018 306 I CA -0.454 60.835 61.300 -0.018 0.000 1.260 306 I CB 1.239 39.249 38.000 0.018 0.000 1.390 306 I HN 0.552 nan 8.210 nan 0.000 0.475 307 S N 5.388 121.095 115.700 0.013 0.000 2.614 307 S HA 0.176 4.647 4.470 0.002 0.000 0.265 307 S C 1.076 175.612 174.600 -0.105 0.000 1.303 307 S CA -0.543 57.647 58.200 -0.016 0.000 1.000 307 S CB 1.572 64.739 63.200 -0.056 0.000 0.935 307 S HN 0.737 nan 8.310 nan 0.000 0.551 308 K N 0.393 120.603 120.400 -0.317 0.000 2.097 308 K HA -0.151 4.170 4.320 0.002 0.000 0.206 308 K C 1.652 178.131 176.600 -0.201 0.000 1.049 308 K CA 1.719 57.663 56.287 -0.572 0.000 0.933 308 K CB -0.280 31.823 32.500 -0.662 0.000 0.717 308 K HN 0.691 nan 8.250 nan 0.000 0.442 309 E N -0.176 119.911 120.200 -0.189 0.000 2.077 309 E HA -0.127 4.224 4.350 0.002 0.000 0.193 309 E C 1.925 178.511 176.600 -0.023 0.000 0.989 309 E CA 1.709 58.021 56.400 -0.148 0.000 0.800 309 E CB -0.503 29.108 29.700 -0.149 0.000 0.746 309 E HN 0.258 nan 8.360 nan 0.000 0.452 310 T N 0.512 115.049 114.554 -0.029 0.000 2.746 310 T HA -0.149 4.202 4.350 0.002 0.000 0.267 310 T C 1.907 176.651 174.700 0.073 0.000 1.039 310 T CA 1.363 63.457 62.100 -0.010 0.000 1.142 310 T CB -0.383 68.415 68.868 -0.116 0.000 0.866 310 T HN 0.300 nan 8.240 nan 0.000 0.444 311 A N 0.280 123.177 122.820 0.129 0.000 1.902 311 A HA -0.101 4.220 4.320 0.002 0.000 0.217 311 A C 2.046 179.791 177.584 0.269 0.000 1.181 311 A CA 1.421 53.634 52.037 0.292 0.000 0.623 311 A CB -1.095 18.172 19.000 0.445 0.000 0.818 311 A HN 0.586 nan 8.150 nan 0.000 0.443 312 Y N -0.172 120.147 120.300 0.032 0.000 2.128 312 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 312 Y C 3.260 179.218 175.900 0.096 0.000 1.154 312 Y CA 1.846 59.939 58.100 -0.011 0.000 1.149 312 Y CB -0.202 38.091 38.460 -0.278 0.000 0.976 312 Y HN 0.405 nan 8.280 nan 0.000 0.505 313 S N -0.229 115.608 115.700 0.229 0.000 2.348 313 S HA -0.252 4.219 4.470 0.002 0.000 0.221 313 S C 2.023 176.739 174.600 0.193 0.000 1.033 313 S CA 1.741 60.051 58.200 0.183 0.000 1.010 313 S CB -0.356 62.922 63.200 0.129 0.000 0.891 313 S HN 0.469 nan 8.310 nan 0.000 0.442 314 E N 1.287 121.613 120.200 0.209 0.000 2.106 314 E HA -0.085 4.266 4.350 0.002 0.000 0.192 314 E C 2.190 178.899 176.600 0.183 0.000 0.984 314 E CA 1.650 58.188 56.400 0.230 0.000 0.806 314 E CB -0.517 29.391 29.700 0.346 0.000 0.750 314 E HN 0.659 nan 8.360 nan 0.000 0.458 315 S N -0.827 114.987 115.700 0.190 0.000 2.368 315 S HA -0.145 4.326 4.470 0.002 0.000 0.225 315 S C 2.145 176.823 174.600 0.130 0.000 1.030 315 S CA 1.284 59.572 58.200 0.147 0.000 0.999 315 S CB -0.751 62.547 63.200 0.163 0.000 0.844 315 S HN 0.126 nan 8.310 nan 0.000 0.459 316 V N 2.439 122.462 119.914 0.180 0.000 2.343 316 V HA -0.162 3.958 4.120 0.002 0.000 0.247 316 V C 2.718 178.869 176.094 0.096 0.000 1.051 316 V CA 2.100 64.486 62.300 0.144 0.000 1.036 316 V CB -0.705 31.242 31.823 0.207 0.000 0.654 316 V HN 0.529 nan 8.190 nan 0.000 0.451 317 K N -0.250 120.211 120.400 0.103 0.000 2.057 317 K HA -0.096 4.225 4.320 0.002 0.000 0.207 317 K C 2.091 178.721 176.600 0.050 0.000 1.049 317 K CA 1.279 57.611 56.287 0.074 0.000 0.931 317 K CB -0.282 32.267 32.500 0.082 0.000 0.714 317 K HN 0.359 nan 8.250 nan 0.000 0.440 318 L N 0.695 121.949 121.223 0.051 0.000 2.093 318 L HA -0.169 4.172 4.340 0.002 0.000 0.208 318 L C 2.398 179.279 176.870 0.018 0.000 1.085 318 L CA 0.413 55.268 54.840 0.025 0.000 0.755 318 L CB -0.393 41.676 42.059 0.018 0.000 0.904 318 L HN 0.160 nan 8.230 nan 0.000 0.435 319 L N -0.195 121.042 121.223 0.022 0.000 2.046 319 L HA -0.230 4.111 4.340 0.002 0.000 0.208 319 L C 2.510 179.384 176.870 0.008 0.000 1.077 319 L CA 1.768 56.612 54.840 0.007 0.000 0.747 319 L CB -0.603 41.455 42.059 -0.003 0.000 0.896 319 L HN 0.254 nan 8.230 nan 0.000 0.432 320 Q N -0.524 119.286 119.800 0.018 0.000 2.170 320 Q HA -0.263 4.078 4.340 0.002 0.000 0.203 320 Q C 2.250 178.257 176.000 0.012 0.000 0.976 320 Q CA 1.811 57.624 55.803 0.017 0.000 0.858 320 Q CB -0.216 28.538 28.738 0.027 0.000 0.907 320 Q HN 0.544 nan 8.270 nan 0.000 0.433 321 K N 1.030 121.437 120.400 0.011 0.000 2.026 321 K HA -0.136 4.185 4.320 0.002 0.000 0.208 321 K C 1.964 178.565 176.600 0.003 0.000 1.048 321 K CA 1.010 57.301 56.287 0.006 0.000 0.929 321 K CB -0.029 32.473 32.500 0.003 0.000 0.713 321 K HN 0.123 nan 8.250 nan 0.000 0.439 322 I N 1.146 121.718 120.570 0.002 0.000 2.163 322 I HA -0.322 3.849 4.170 0.002 0.000 0.243 322 I C 2.191 178.306 176.117 -0.002 0.000 1.085 322 I CA 1.244 62.543 61.300 -0.001 0.000 1.347 322 I CB -0.253 37.745 38.000 -0.003 0.000 1.044 322 I HN 0.195 nan 8.210 nan 0.000 0.408 323 L N 0.308 121.530 121.223 -0.002 0.000 2.131 323 L HA -0.217 4.124 4.340 0.002 0.000 0.210 323 L C 2.555 179.424 176.870 -0.000 0.000 1.092 323 L CA 1.241 56.080 54.840 -0.002 0.000 0.759 323 L CB -0.490 41.568 42.059 -0.001 0.000 0.903 323 L HN 0.264 nan 8.230 nan 0.000 0.435 324 E N 0.670 120.871 120.200 0.002 0.000 2.216 324 E HA -0.177 4.174 4.350 0.002 0.000 0.192 324 E C 1.588 178.188 176.600 0.001 0.000 0.988 324 E CA 1.190 57.592 56.400 0.002 0.000 0.834 324 E CB 0.131 29.833 29.700 0.004 0.000 0.772 324 E HN 0.464 nan 8.360 nan 0.000 0.479 325 E N -0.365 119.834 120.200 -0.001 0.000 2.481 325 E HA 0.092 4.443 4.350 0.002 0.000 0.198 325 E C -0.409 176.189 176.600 -0.003 0.000 1.027 325 E CA 0.004 56.403 56.400 -0.002 0.000 0.900 325 E CB 0.596 30.294 29.700 -0.002 0.000 0.993 325 E HN 0.070 nan 8.360 nan 0.000 0.482 326 D N 0.594 120.991 120.400 -0.003 0.000 2.736 326 D HA 0.063 4.704 4.640 0.002 0.000 0.243 326 D C 0.094 176.391 176.300 -0.005 0.000 1.304 326 D CA -0.097 53.900 54.000 -0.005 0.000 0.934 326 D CB 1.344 42.140 40.800 -0.006 0.000 1.382 326 D HN -0.083 nan 8.370 nan 0.000 0.571 327 E N 1.572 121.769 120.200 -0.005 0.000 2.338 327 E HA -0.039 4.312 4.350 0.002 0.000 0.197 327 E C 0.401 176.998 176.600 -0.006 0.000 1.007 327 E CA 0.448 56.845 56.400 -0.004 0.000 0.849 327 E CB 0.459 30.157 29.700 -0.003 0.000 0.774 327 E HN 0.221 nan 8.360 nan 0.000 0.506 328 R N 1.597 122.093 120.500 -0.007 0.000 2.738 328 R HA 0.150 4.490 4.340 0.002 0.000 0.268 328 R C 0.292 176.585 176.300 -0.011 0.000 1.062 328 R CA 0.060 56.154 56.100 -0.009 0.000 1.158 328 R CB 0.524 30.817 30.300 -0.010 0.000 1.046 328 R HN -0.076 nan 8.270 nan 0.000 0.493 329 K N 1.344 121.737 120.400 -0.012 0.000 2.202 329 K HA 0.224 4.545 4.320 0.002 0.000 0.264 329 K C 0.044 176.630 176.600 -0.024 0.000 1.010 329 K CA -0.148 56.129 56.287 -0.016 0.000 0.940 329 K CB 0.673 33.165 32.500 -0.014 0.000 0.983 329 K HN 0.360 nan 8.250 nan 0.000 0.475 330 I N 2.106 122.656 120.570 -0.034 0.000 2.385 330 I HA 0.185 4.356 4.170 0.002 0.000 0.294 330 I C 1.359 177.435 176.117 -0.069 0.000 0.988 330 I CA -0.105 61.166 61.300 -0.048 0.000 1.265 330 I CB 1.564 39.533 38.000 -0.052 0.000 1.388 330 I HN 0.686 nan 8.210 nan 0.000 0.480 331 R N 4.705 125.161 120.500 -0.072 0.000 2.164 331 R HA 0.303 4.644 4.340 0.002 0.000 0.198 331 R C 0.187 176.408 176.300 -0.132 0.000 1.028 331 R CA 0.185 56.231 56.100 -0.090 0.000 1.083 331 R CB 0.619 30.886 30.300 -0.055 0.000 1.026 331 R HN 0.546 nan 8.270 nan 0.000 0.514 332 R N 0.207 120.643 120.500 -0.106 0.000 2.686 332 R HA 0.432 4.773 4.340 0.002 0.000 0.286 332 R C -1.559 174.686 176.300 -0.091 0.000 0.969 332 R CA -0.879 55.154 56.100 -0.111 0.000 0.898 332 R CB 2.297 32.557 30.300 -0.067 0.000 1.183 332 R HN 0.029 nan 8.270 nan 0.000 0.456 333 I N 0.436 120.953 120.570 -0.089 0.000 2.686 333 I HA 0.749 4.920 4.170 0.002 0.000 0.295 333 I C -0.640 175.471 176.117 -0.011 0.000 1.114 333 I CA -0.122 61.149 61.300 -0.050 0.000 1.038 333 I CB 2.335 40.301 38.000 -0.056 0.000 1.238 333 I HN 0.758 nan 8.210 nan 0.000 0.420 334 G N 4.987 113.785 108.800 -0.004 0.000 2.554 334 G HA2 0.676 4.637 3.960 0.002 0.000 0.306 334 G HA3 0.676 4.637 3.960 0.002 0.000 0.306 334 G C -1.776 173.119 174.900 -0.008 0.000 1.320 334 G CA 0.007 45.115 45.100 0.014 0.000 0.800 334 G HN 1.246 nan 8.290 nan 0.000 0.481 335 V N -2.755 117.147 119.914 -0.021 0.000 3.114 335 V HA 0.961 5.082 4.120 0.002 0.000 0.308 335 V C -0.811 175.181 176.094 -0.170 0.000 1.168 335 V CA -1.231 60.993 62.300 -0.127 0.000 1.015 335 V CB 1.962 33.669 31.823 -0.194 0.000 1.050 335 V HN 1.141 nan 8.190 nan 0.000 0.433 336 R N 1.250 121.570 120.500 -0.299 0.000 2.564 336 R HA 0.732 5.073 4.340 0.002 0.000 0.284 336 R C -2.237 173.858 176.300 -0.341 0.000 1.031 336 R CA -0.463 55.517 56.100 -0.199 0.000 0.904 336 R CB 1.903 32.157 30.300 -0.077 0.000 1.199 336 R HN 0.712 nan 8.270 nan 0.000 0.443 337 F N 2.250 122.278 119.950 0.130 0.000 2.469 337 F HA 0.593 5.121 4.527 0.002 0.000 0.332 337 F C 0.393 176.256 175.800 0.106 0.000 1.103 337 F CA -0.071 58.024 58.000 0.158 0.000 0.979 337 F CB 2.272 41.359 39.000 0.144 0.000 1.137 337 F HN 0.706 nan 8.300 nan 0.000 0.463 338 S N 0.310 116.110 115.700 0.167 0.000 2.819 338 S HA 0.577 5.048 4.470 0.002 0.000 0.299 338 S C -0.989 173.478 174.600 -0.223 0.000 1.192 338 S CA -1.332 56.699 58.200 -0.281 0.000 0.847 338 S CB 1.508 64.602 63.200 -0.178 0.000 1.224 338 S HN 0.588 nan 8.310 nan 0.000 0.537 339 K N 0.449 120.647 120.400 -0.336 0.000 3.419 339 K HA -0.126 4.195 4.320 0.002 0.000 0.272 339 K C -1.169 175.452 176.600 0.035 0.000 0.973 339 K CA 0.262 56.479 56.287 -0.116 0.000 0.749 339 K CB -1.880 30.625 32.500 0.009 0.000 1.403 339 K HN 0.406 nan 8.250 nan 0.000 0.456 340 F N 0.862 120.843 119.950 0.051 0.000 2.506 340 F HA 0.170 4.699 4.527 0.002 0.000 0.351 340 F C 1.677 177.495 175.800 0.031 0.000 1.136 340 F CA -0.975 57.045 58.000 0.034 0.000 1.298 340 F CB 0.232 39.242 39.000 0.017 0.000 1.145 340 F HN 0.045 nan 8.300 nan 0.000 0.593 341 I N 2.111 122.822 120.570 0.236 0.000 2.496 341 I HA 0.475 4.646 4.170 0.002 0.000 0.285 341 I C 0.323 176.507 176.117 0.111 0.000 1.080 341 I CA 0.558 61.939 61.300 0.135 0.000 1.404 341 I CB 0.195 38.253 38.000 0.096 0.000 1.403 341 I HN 0.816 nan 8.210 nan 0.000 0.539 342 E N 0.000 120.254 120.200 0.090 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440