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 3ist_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKQAIGF IDSGVGGLTV VREVLKQLPH EQVYYLGDTA RCPYGPRDKE DATA SEQUENCE EVAKFTWEXT NFLVDRGIKX LVIACNTATA AALYDIREKL DIPVIGVIQP DATA SEQUENCE GSRAALKATR NNKIGVLGTL GTVESXAYPT ALKGLNRRVE VDSLACPKFV DATA SEQUENCE SVVESGEYKS AIAKKVVAES LLPLKSTKID TVILGCTHYP LLKPIIENFX DATA SEQUENCE GDGVAVINSG EETASEVSAL LDYHNLLDAT DEEIEHRFFT TGSTQIFKDI DATA SEQUENCE AKDWLNXPDX TVEHIKLG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.611 174.600 0.019 0.000 1.055 -2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 -1 N N 0.732 119.448 118.700 0.027 0.000 2.203 -1 N HA 0.281 5.037 4.740 0.027 0.000 0.207 -1 N C 0.640 176.167 175.510 0.029 0.000 1.130 -1 N CA 0.316 53.385 53.050 0.032 0.000 0.861 -1 N CB 0.500 39.020 38.487 0.054 0.000 1.005 -1 N HN 0.752 nan 8.380 nan 0.000 0.507 3 Q N 0.986 120.753 119.800 -0.055 0.000 2.309 3 Q HA 0.646 5.002 4.340 0.027 0.000 0.264 3 Q C -0.501 175.402 176.000 -0.162 0.000 1.008 3 Q CA -0.824 54.918 55.803 -0.102 0.000 0.853 3 Q CB 2.235 30.932 28.738 -0.068 0.000 1.314 3 Q HN 0.672 nan 8.270 nan 0.000 0.448 4 A N 2.482 125.099 122.820 -0.340 0.000 2.322 4 A HA 0.464 4.800 4.320 0.027 0.000 0.269 4 A C -0.262 177.202 177.584 -0.199 0.000 1.094 4 A CA -0.467 51.325 52.037 -0.408 0.000 0.807 4 A CB 0.252 18.547 19.000 -1.174 0.000 1.047 4 A HN 0.730 nan 8.150 nan 0.000 0.487 5 I N 1.722 122.250 120.570 -0.071 0.000 2.371 5 I HA 0.351 4.537 4.170 0.027 0.000 0.290 5 I C 1.098 177.188 176.117 -0.045 0.000 1.028 5 I CA 0.059 61.314 61.300 -0.074 0.000 1.345 5 I CB 1.144 39.138 38.000 -0.011 0.000 1.407 5 I HN 0.681 nan 8.210 nan 0.000 0.501 6 G N 6.035 114.736 108.800 -0.166 0.000 2.395 6 G HA2 0.615 4.591 3.960 0.027 0.000 0.283 6 G HA3 0.615 4.591 3.960 0.027 0.000 0.283 6 G C -1.019 173.684 174.900 -0.329 0.000 1.178 6 G CA -0.243 44.825 45.100 -0.053 0.000 0.837 6 G HN 0.421 nan 8.290 nan 0.000 0.518 7 F N 1.159 121.127 119.950 0.030 0.000 2.556 7 F HA 0.529 5.073 4.527 0.029 0.000 0.314 7 F C 0.356 176.023 175.800 -0.222 0.000 1.106 7 F CA -1.009 56.967 58.000 -0.040 0.000 0.911 7 F CB 2.355 41.418 39.000 0.105 0.000 1.190 7 F HN 0.494 nan 8.300 nan 0.000 0.448 8 I N -0.134 120.401 120.570 -0.059 0.000 2.608 8 I HA 0.893 5.079 4.170 0.027 0.000 0.295 8 I C -1.795 174.243 176.117 -0.131 0.000 1.049 8 I CA -0.491 60.718 61.300 -0.152 0.000 1.063 8 I CB 2.309 40.261 38.000 -0.079 0.000 1.248 8 I HN 0.575 nan 8.210 nan 0.000 0.424 9 D N 2.315 122.609 120.400 -0.177 0.000 2.671 9 D HA 0.264 4.920 4.640 0.027 0.000 0.273 9 D C 0.424 176.599 176.300 -0.209 0.000 1.264 9 D CA 0.061 53.983 54.000 -0.130 0.000 0.788 9 D CB 2.142 42.919 40.800 -0.038 0.000 1.324 9 D HN 0.617 nan 8.370 nan 0.000 0.424 10 S N -0.187 115.306 115.700 -0.345 0.000 2.481 10 S HA 0.407 4.893 4.470 0.027 0.000 0.231 10 S C 1.120 175.665 174.600 -0.092 0.000 0.996 10 S CA 1.077 58.953 58.200 -0.540 0.000 0.942 10 S CB 0.081 62.773 63.200 -0.847 0.000 0.768 10 S HN 0.699 nan 8.310 nan 0.000 0.520 11 G N 0.796 109.639 108.800 0.072 0.000 2.818 11 G HA2 0.284 4.260 3.960 0.027 0.000 0.109 11 G HA3 0.284 4.260 3.960 0.027 0.000 0.109 11 G C 0.446 175.466 174.900 0.202 0.000 1.206 11 G CA 0.012 45.236 45.100 0.206 0.000 1.243 11 G HN 0.746 nan 8.290 nan 0.000 0.609 12 V N 0.102 119.977 119.914 -0.066 0.000 3.406 12 V HA 0.365 4.501 4.120 0.027 0.000 0.263 12 V C 2.387 178.172 176.094 -0.515 0.000 1.172 12 V CA 1.988 64.106 62.300 -0.303 0.000 1.140 12 V CB -0.307 31.250 31.823 -0.443 0.000 0.784 12 V HN 1.050 nan 8.190 nan 0.000 0.467 13 G N 1.638 109.877 108.800 -0.935 0.000 2.469 13 G HA2 -0.170 3.806 3.960 0.027 0.000 0.219 13 G HA3 -0.170 3.806 3.960 0.027 0.000 0.219 13 G C 1.535 176.267 174.900 -0.280 0.000 1.150 13 G CA 0.900 45.523 45.100 -0.795 0.000 0.763 13 G HN 0.743 nan 8.290 nan 0.000 0.561 14 G N 0.750 109.545 108.800 -0.007 0.000 2.501 14 G HA2 -0.126 3.850 3.960 0.027 0.000 0.220 14 G HA3 -0.126 3.850 3.960 0.027 0.000 0.220 14 G C 1.691 176.698 174.900 0.179 0.000 1.114 14 G CA 0.633 45.873 45.100 0.232 0.000 0.757 14 G HN 0.464 nan 8.290 nan 0.000 0.559 15 L N 1.224 122.394 121.223 -0.088 0.000 2.265 15 L HA -0.079 4.277 4.340 0.027 0.000 0.215 15 L C 3.227 180.107 176.870 0.016 0.000 1.117 15 L CA 1.510 56.234 54.840 -0.192 0.000 0.782 15 L CB -0.810 41.041 42.059 -0.345 0.000 0.914 15 L HN 0.403 nan 8.230 nan 0.000 0.441 16 T N -3.616 110.889 114.554 -0.082 0.000 2.915 16 T HA -0.077 4.289 4.350 0.027 0.000 0.269 16 T C 1.713 176.518 174.700 0.174 0.000 1.071 16 T CA 1.005 63.190 62.100 0.142 0.000 1.132 16 T CB -0.385 68.429 68.868 -0.090 0.000 0.878 16 T HN 0.123 nan 8.240 nan 0.000 0.479 17 V N 0.977 120.960 119.914 0.114 0.000 2.407 17 V HA -0.035 4.101 4.120 0.027 0.000 0.245 17 V C 2.908 179.034 176.094 0.054 0.000 1.041 17 V CA 0.876 63.263 62.300 0.144 0.000 1.040 17 V CB -0.541 31.434 31.823 0.253 0.000 0.671 17 V HN 0.359 nan 8.190 nan 0.000 0.455 18 V N 0.449 120.288 119.914 -0.125 0.000 2.282 18 V HA -0.340 3.796 4.120 0.027 0.000 0.249 18 V C 2.607 178.631 176.094 -0.116 0.000 1.057 18 V CA 2.635 64.737 62.300 -0.329 0.000 1.032 18 V CB -0.798 30.804 31.823 -0.367 0.000 0.645 18 V HN 0.515 nan 8.190 nan 0.000 0.447 19 R N -0.020 120.478 120.500 -0.004 0.000 2.103 19 R HA -0.194 4.162 4.340 0.027 0.000 0.242 19 R C 2.232 178.511 176.300 -0.035 0.000 1.142 19 R CA 1.812 57.889 56.100 -0.038 0.000 0.960 19 R CB -0.136 30.136 30.300 -0.048 0.000 0.858 19 R HN 0.526 nan 8.270 nan 0.000 0.439 20 E N -0.181 120.033 120.200 0.023 0.000 2.158 20 E HA -0.081 4.285 4.350 0.027 0.000 0.191 20 E C 2.090 178.716 176.600 0.044 0.000 0.982 20 E CA 0.808 57.228 56.400 0.033 0.000 0.823 20 E CB -0.126 29.613 29.700 0.066 0.000 0.766 20 E HN 0.221 nan 8.360 nan 0.000 0.468 21 V N 1.791 121.742 119.914 0.062 0.000 2.343 21 V HA -0.228 3.908 4.120 0.027 0.000 0.247 21 V C 2.504 178.627 176.094 0.047 0.000 1.051 21 V CA 1.301 63.657 62.300 0.094 0.000 1.036 21 V CB -0.597 31.350 31.823 0.207 0.000 0.654 21 V HN 0.194 nan 8.190 nan 0.000 0.451 22 L N -0.141 121.078 121.223 -0.008 0.000 2.127 22 L HA -0.209 4.147 4.340 0.027 0.000 0.211 22 L C 2.650 179.513 176.870 -0.013 0.000 1.089 22 L CA 1.699 56.530 54.840 -0.014 0.000 0.757 22 L CB -0.620 41.406 42.059 -0.055 0.000 0.899 22 L HN 0.312 nan 8.230 nan 0.000 0.434 23 K N 0.211 120.600 120.400 -0.018 0.000 2.021 23 K HA -0.127 4.209 4.320 0.027 0.000 0.205 23 K C 1.994 178.589 176.600 -0.008 0.000 1.047 23 K CA 1.338 57.611 56.287 -0.023 0.000 0.943 23 K CB 0.058 32.540 32.500 -0.029 0.000 0.725 23 K HN 0.387 nan 8.250 nan 0.000 0.439 24 Q N -0.291 119.518 119.800 0.014 0.000 2.269 24 Q HA 0.083 4.439 4.340 0.027 0.000 0.201 24 Q C 0.383 176.404 176.000 0.035 0.000 0.946 24 Q CA 0.537 56.356 55.803 0.027 0.000 0.877 24 Q CB 0.504 29.268 28.738 0.044 0.000 0.963 24 Q HN 0.185 nan 8.270 nan 0.000 0.472 25 L N 1.652 122.900 121.223 0.042 0.000 2.594 25 L HA 0.235 4.591 4.340 0.027 0.000 0.245 25 L C -1.902 174.986 176.870 0.031 0.000 1.460 25 L CA -1.139 53.737 54.840 0.059 0.000 0.865 25 L CB 1.269 43.388 42.059 0.100 0.000 1.131 25 L HN -0.058 nan 8.230 nan 0.000 0.506 26 P HA -0.144 nan 4.420 nan 0.000 0.226 26 P C 0.891 178.094 177.300 -0.161 0.000 1.153 26 P CA 1.195 64.216 63.100 -0.132 0.000 0.777 26 P CB 0.122 31.676 31.700 -0.242 0.000 0.794 27 H N -0.801 118.308 119.070 0.066 0.000 2.539 27 H HA 0.183 4.755 4.556 0.027 0.000 0.267 27 H C 0.507 175.874 175.328 0.064 0.000 0.982 27 H CA 0.414 56.494 56.048 0.053 0.000 1.146 27 H CB 0.303 30.086 29.762 0.035 0.000 1.382 27 H HN 0.246 nan 8.280 nan 0.000 0.577 28 E N 1.594 121.901 120.200 0.178 0.000 2.216 28 E HA 0.137 4.503 4.350 0.027 0.000 0.279 28 E C 0.012 176.743 176.600 0.219 0.000 0.997 28 E CA -0.425 56.074 56.400 0.165 0.000 0.817 28 E CB 2.146 31.941 29.700 0.157 0.000 1.096 28 E HN 0.323 nan 8.360 nan 0.000 0.393 29 Q N 1.484 121.375 119.800 0.151 0.000 2.259 29 Q HA 0.328 4.684 4.340 0.027 0.000 0.249 29 Q C -1.038 175.117 176.000 0.258 0.000 0.914 29 Q CA -0.517 55.399 55.803 0.188 0.000 0.904 29 Q CB 1.119 29.859 28.738 0.003 0.000 1.213 29 Q HN 0.229 nan 8.270 nan 0.000 0.428 30 V N 4.872 125.079 119.914 0.488 0.000 2.398 30 V HA 0.301 4.438 4.120 0.027 0.000 0.286 30 V C -1.092 175.215 176.094 0.355 0.000 1.026 30 V CA -0.635 61.849 62.300 0.306 0.000 0.868 30 V CB 1.058 32.842 31.823 -0.065 0.000 0.982 30 V HN 0.675 nan 8.190 nan 0.000 0.443 31 Y N 4.410 124.846 120.300 0.227 0.000 2.335 31 Y HA 0.530 5.095 4.550 0.026 0.000 0.338 31 Y C -0.469 175.611 175.900 0.300 0.000 0.977 31 Y CA -1.700 56.528 58.100 0.214 0.000 1.114 31 Y CB 1.453 40.076 38.460 0.272 0.000 1.182 31 Y HN 0.655 nan 8.280 nan 0.000 0.463 32 Y N 4.545 124.978 120.300 0.223 0.000 2.409 32 Y HA 0.642 5.210 4.550 0.030 0.000 0.343 32 Y C -1.856 174.237 175.900 0.323 0.000 0.973 32 Y CA -1.259 56.979 58.100 0.231 0.000 1.064 32 Y CB 1.490 39.980 38.460 0.051 0.000 1.207 32 Y HN 0.485 nan 8.280 nan 0.000 0.452 33 L N 5.953 127.056 121.223 -0.199 0.000 2.372 33 L HA 0.805 5.161 4.340 0.027 0.000 0.274 33 L C -0.779 175.923 176.870 -0.281 0.000 0.988 33 L CA -0.337 54.450 54.840 -0.089 0.000 0.833 33 L CB 1.560 43.574 42.059 -0.074 0.000 1.236 33 L HN 0.754 nan 8.230 nan 0.000 0.410 34 G N 2.163 110.959 108.800 -0.007 0.000 2.368 34 G HA2 0.336 4.312 3.960 0.027 0.000 0.320 34 G HA3 0.336 4.312 3.960 0.027 0.000 0.320 34 G C -0.641 174.268 174.900 0.015 0.000 1.158 34 G CA -0.382 44.776 45.100 0.097 0.000 0.912 34 G HN 0.626 nan 8.290 nan 0.000 0.456 35 D N 2.170 122.548 120.400 -0.036 0.000 3.085 35 D HA 0.111 4.767 4.640 0.027 0.000 0.243 35 D C 1.867 178.179 176.300 0.019 0.000 1.232 35 D CA -0.197 53.783 54.000 -0.033 0.000 0.913 35 D CB -0.029 40.780 40.800 0.014 0.000 1.108 35 D HN 0.230 nan 8.370 nan 0.000 0.468 36 T N -0.447 114.144 114.554 0.061 0.000 2.737 36 T HA -0.227 4.140 4.350 0.027 0.000 0.269 36 T C 1.932 176.686 174.700 0.091 0.000 1.040 36 T CA 1.437 63.602 62.100 0.108 0.000 1.142 36 T CB -0.087 68.876 68.868 0.159 0.000 0.861 36 T HN 0.417 nan 8.240 nan 0.000 0.456 37 A N 1.511 124.367 122.820 0.061 0.000 2.019 37 A HA -0.085 4.251 4.320 0.027 0.000 0.219 37 A C 2.234 179.853 177.584 0.058 0.000 1.164 37 A CA 1.137 53.206 52.037 0.053 0.000 0.644 37 A CB -0.300 18.714 19.000 0.023 0.000 0.805 37 A HN 0.470 nan 8.150 nan 0.000 0.449 38 R N -1.847 118.701 120.500 0.079 0.000 2.432 38 R HA 0.159 4.515 4.340 0.027 0.000 0.260 38 R C 0.039 176.529 176.300 0.317 0.000 0.935 38 R CA -0.188 56.006 56.100 0.157 0.000 1.080 38 R CB -0.169 30.146 30.300 0.024 0.000 1.155 38 R HN 0.453 nan 8.270 nan 0.000 0.531 39 C N 3.609 123.034 119.300 0.209 0.000 2.637 39 C HA 0.318 4.794 4.460 0.027 0.000 0.418 39 C C -1.844 173.239 174.990 0.154 0.000 1.319 39 C CA -1.507 57.614 59.018 0.173 0.000 1.949 39 C CB 0.132 27.926 27.740 0.091 0.000 2.639 39 C HN 0.278 nan 8.230 nan 0.000 0.594 40 P HA 0.240 nan 4.420 nan 0.000 0.288 40 P C -0.513 176.982 177.300 0.324 0.000 1.267 40 P CA -0.233 62.962 63.100 0.159 0.000 0.815 40 P CB 0.693 32.444 31.700 0.086 0.000 0.989 41 Y N 1.187 121.533 120.300 0.076 0.000 2.475 41 Y HA 0.035 4.603 4.550 0.029 0.000 0.289 41 Y C 2.615 178.534 175.900 0.032 0.000 1.121 41 Y CA 1.040 59.189 58.100 0.081 0.000 1.257 41 Y CB -1.415 37.099 38.460 0.090 0.000 1.026 41 Y HN 0.496 nan 8.280 nan 0.000 0.555 42 G N 1.551 110.454 108.800 0.171 0.000 2.556 42 G HA2 -0.266 3.710 3.960 0.027 0.000 0.220 42 G HA3 -0.266 3.710 3.960 0.027 0.000 0.220 42 G C -0.693 174.240 174.900 0.056 0.000 1.156 42 G CA 1.152 46.304 45.100 0.086 0.000 0.766 42 G HN 0.328 nan 8.290 nan 0.000 0.583 43 P HA 0.204 nan 4.420 nan 0.000 0.266 43 P C 0.373 177.676 177.300 0.005 0.000 1.381 43 P CA -0.212 62.903 63.100 0.025 0.000 0.940 43 P CB 0.373 32.090 31.700 0.028 0.000 1.435 44 R N 0.625 121.122 120.500 -0.006 0.000 2.528 44 R HA 0.267 4.624 4.340 0.027 0.000 0.271 44 R C 0.352 176.597 176.300 -0.091 0.000 1.056 44 R CA -0.322 55.736 56.100 -0.070 0.000 1.117 44 R CB 0.467 30.678 30.300 -0.149 0.000 1.085 44 R HN 0.076 nan 8.270 nan 0.000 0.530 45 D N 0.428 120.755 120.400 -0.121 0.000 2.372 45 D HA 0.001 4.657 4.640 0.027 0.000 0.243 45 D C 1.034 177.250 176.300 -0.141 0.000 1.121 45 D CA -0.496 53.438 54.000 -0.110 0.000 0.898 45 D CB 1.502 42.242 40.800 -0.099 0.000 1.202 45 D HN 0.659 nan 8.370 nan 0.000 0.428 46 K N 0.536 120.877 120.400 -0.097 0.000 2.059 46 K HA -0.337 3.999 4.320 0.027 0.000 0.212 46 K C 2.218 178.749 176.600 -0.115 0.000 1.050 46 K CA 2.223 58.455 56.287 -0.091 0.000 0.927 46 K CB -0.330 32.138 32.500 -0.054 0.000 0.714 46 K HN 0.749 nan 8.250 nan 0.000 0.447 47 E N 0.536 120.673 120.200 -0.106 0.000 2.058 47 E HA -0.278 4.088 4.350 0.027 0.000 0.194 47 E C 2.010 178.501 176.600 -0.181 0.000 0.997 47 E CA 1.708 58.046 56.400 -0.102 0.000 0.801 47 E CB -0.097 29.555 29.700 -0.079 0.000 0.746 47 E HN 0.452 nan 8.360 nan 0.000 0.450 48 E N -0.103 119.925 120.200 -0.287 0.000 2.051 48 E HA -0.165 4.201 4.350 0.027 0.000 0.192 48 E C 2.189 178.307 176.600 -0.804 0.000 0.991 48 E CA 1.392 57.453 56.400 -0.566 0.000 0.799 48 E CB 0.107 29.439 29.700 -0.614 0.000 0.748 48 E HN 0.218 nan 8.360 nan 0.000 0.449 49 V N 1.381 120.955 119.914 -0.567 0.000 2.332 49 V HA -0.313 3.823 4.120 0.027 0.000 0.248 49 V C 2.469 178.429 176.094 -0.223 0.000 1.055 49 V CA 1.948 63.969 62.300 -0.464 0.000 1.038 49 V CB -0.861 30.818 31.823 -0.240 0.000 0.651 49 V HN 0.448 nan 8.190 nan 0.000 0.450 50 A N -0.366 122.374 122.820 -0.132 0.000 1.902 50 A HA -0.256 4.080 4.320 0.027 0.000 0.217 50 A C 2.354 180.013 177.584 0.124 0.000 1.181 50 A CA 2.110 54.153 52.037 0.009 0.000 0.623 50 A CB -0.491 18.545 19.000 0.060 0.000 0.818 50 A HN 0.537 nan 8.150 nan 0.000 0.443 51 K N -1.338 119.084 120.400 0.037 0.000 2.032 51 K HA -0.162 4.175 4.320 0.027 0.000 0.209 51 K C 1.670 178.455 176.600 0.309 0.000 1.048 51 K CA 1.739 58.112 56.287 0.143 0.000 0.927 51 K CB -0.314 32.197 32.500 0.020 0.000 0.712 51 K HN 0.352 nan 8.250 nan 0.000 0.441 52 F N 1.383 121.339 119.950 0.010 0.000 2.146 52 F HA -0.108 4.438 4.527 0.031 0.000 0.298 52 F C 2.517 178.373 175.800 0.094 0.000 1.096 52 F CA 1.176 59.185 58.000 0.015 0.000 1.275 52 F CB -1.323 37.594 39.000 -0.139 0.000 1.008 52 F HN 0.071 nan 8.300 nan 0.000 0.480 53 T N -1.091 113.627 114.554 0.272 0.000 2.720 53 T HA -0.261 4.105 4.350 0.027 0.000 0.268 53 T C 1.838 176.579 174.700 0.067 0.000 1.037 53 T CA 1.573 63.754 62.100 0.134 0.000 1.144 53 T CB -0.708 68.169 68.868 0.014 0.000 0.864 53 T HN 0.321 nan 8.240 nan 0.000 0.444 54 W N 1.742 123.091 121.300 0.082 0.000 2.363 54 W HA 0.021 4.681 4.660 -0.001 0.000 0.296 54 W C 1.547 178.107 176.519 0.068 0.000 1.212 54 W CA 0.218 57.598 57.345 0.059 0.000 1.260 54 W CB -0.110 29.376 29.460 0.042 0.000 1.131 54 W HN 0.302 nan 8.180 nan 0.000 0.530 58 N N 1.574 120.411 118.700 0.228 0.000 2.149 58 N HA 0.001 4.757 4.740 0.027 0.000 0.188 58 N C 1.452 177.030 175.510 0.112 0.000 1.019 58 N CA 1.346 54.508 53.050 0.187 0.000 0.857 58 N CB -0.424 38.178 38.487 0.192 0.000 0.997 58 N HN 0.408 nan 8.380 nan 0.000 0.426 59 F N 1.614 121.554 119.950 -0.017 0.000 2.095 59 F HA -0.082 4.460 4.527 0.024 0.000 0.298 59 F C 2.073 177.801 175.800 -0.119 0.000 1.104 59 F CA 1.226 59.166 58.000 -0.099 0.000 1.232 59 F CB -0.188 38.718 39.000 -0.157 0.000 0.987 59 F HN -0.062 nan 8.300 nan 0.000 0.475 60 L N -0.836 120.424 121.223 0.062 0.000 2.109 60 L HA -0.148 4.209 4.340 0.027 0.000 0.207 60 L C 2.336 179.189 176.870 -0.029 0.000 1.086 60 L CA 0.555 55.392 54.840 -0.005 0.000 0.760 60 L CB -0.738 41.388 42.059 0.111 0.000 0.910 60 L HN 0.019 nan 8.230 nan 0.000 0.437 61 V N -0.004 119.905 119.914 -0.008 0.000 2.407 61 V HA -0.288 3.848 4.120 0.027 0.000 0.248 61 V C 1.984 178.054 176.094 -0.041 0.000 1.055 61 V CA 1.845 64.142 62.300 -0.005 0.000 1.049 61 V CB -0.497 31.348 31.823 0.037 0.000 0.662 61 V HN 0.422 nan 8.190 nan 0.000 0.455 62 D N 0.021 120.365 120.400 -0.093 0.000 2.218 62 D HA -0.107 4.549 4.640 0.027 0.000 0.204 62 D C 2.151 178.357 176.300 -0.157 0.000 0.976 62 D CA 0.920 54.840 54.000 -0.133 0.000 0.853 62 D CB -0.204 40.480 40.800 -0.194 0.000 0.939 62 D HN 0.415 nan 8.370 nan 0.000 0.481 63 R N -0.490 119.898 120.500 -0.187 0.000 2.334 63 R HA 0.263 4.619 4.340 0.027 0.000 0.220 63 R C 0.941 177.289 176.300 0.081 0.000 0.917 63 R CA 0.500 56.551 56.100 -0.081 0.000 1.073 63 R CB 0.531 30.728 30.300 -0.171 0.000 1.056 63 R HN 0.098 nan 8.270 nan 0.000 0.506 64 G N 2.413 111.227 108.800 0.023 0.000 2.130 64 G HA2 -0.229 3.748 3.960 0.027 0.000 0.216 64 G HA3 -0.229 3.748 3.960 0.027 0.000 0.216 64 G C 0.278 175.170 174.900 -0.012 0.000 0.999 64 G CA 0.062 45.171 45.100 0.014 0.000 0.686 64 G HN 0.432 nan 8.290 nan 0.000 0.515 65 I N -1.265 119.297 120.570 -0.013 0.000 2.836 65 I HA 0.608 4.794 4.170 0.027 0.000 0.285 65 I C 0.755 176.835 176.117 -0.062 0.000 1.174 65 I CA -0.560 60.702 61.300 -0.062 0.000 1.405 65 I CB 0.642 38.617 38.000 -0.041 0.000 1.385 65 I HN 0.319 nan 8.210 nan 0.000 0.594 69 V N 6.080 125.768 119.914 -0.378 0.000 2.370 69 V HA 0.474 4.610 4.120 0.027 0.000 0.283 69 V C 0.427 176.426 176.094 -0.159 0.000 1.023 69 V CA -0.341 61.784 62.300 -0.292 0.000 0.857 69 V CB 1.481 33.048 31.823 -0.427 0.000 0.985 69 V HN 0.604 nan 8.190 nan 0.000 0.443 70 I N 4.576 125.079 120.570 -0.112 0.000 2.260 70 I HA 0.267 4.453 4.170 0.027 0.000 0.297 70 I C 1.079 177.184 176.117 -0.020 0.000 1.143 70 I CA 0.073 61.326 61.300 -0.079 0.000 1.271 70 I CB 0.812 38.744 38.000 -0.113 0.000 1.461 70 I HN 0.714 nan 8.210 nan 0.000 0.530 71 A N 5.541 128.383 122.820 0.036 0.000 3.105 71 A HA 0.339 4.676 4.320 0.027 0.000 0.272 71 A C -0.080 177.534 177.584 0.050 0.000 1.466 71 A CA -0.216 51.882 52.037 0.101 0.000 1.101 71 A CB -0.195 18.955 19.000 0.249 0.000 1.065 71 A HN 0.722 nan 8.150 nan 0.000 0.643 72 C N -0.007 119.304 119.300 0.017 0.000 2.871 72 C HA 0.368 4.844 4.460 0.027 0.000 0.378 72 C C 0.957 175.950 174.990 0.005 0.000 1.052 72 C CA -0.802 58.222 59.018 0.010 0.000 1.250 72 C CB 0.337 28.076 27.740 -0.002 0.000 1.689 72 C HN 0.698 nan 8.230 nan 0.000 0.506 73 N N 1.596 120.303 118.700 0.012 0.000 2.135 73 N HA -0.119 4.637 4.740 0.027 0.000 0.186 73 N C 1.653 177.159 175.510 -0.006 0.000 1.027 73 N CA 1.902 54.955 53.050 0.005 0.000 0.849 73 N CB 0.045 38.564 38.487 0.054 0.000 1.002 73 N HN 0.846 nan 8.380 nan 0.000 0.425 74 T N 0.817 115.392 114.554 0.034 0.000 2.867 74 T HA 0.034 4.400 4.350 0.027 0.000 0.268 74 T C 1.888 176.609 174.700 0.035 0.000 1.057 74 T CA 1.160 63.285 62.100 0.041 0.000 1.136 74 T CB -0.102 68.817 68.868 0.084 0.000 0.874 74 T HN 0.259 nan 8.240 nan 0.000 0.466 75 A N 0.449 123.316 122.820 0.078 0.000 1.933 75 A HA -0.060 4.277 4.320 0.027 0.000 0.218 75 A C 2.558 180.106 177.584 -0.060 0.000 1.175 75 A CA 2.319 54.383 52.037 0.045 0.000 0.628 75 A CB -1.253 17.802 19.000 0.091 0.000 0.814 75 A HN 0.541 nan 8.150 nan 0.000 0.444 76 T N 0.262 114.766 114.554 -0.084 0.000 2.708 76 T HA -0.041 4.325 4.350 0.027 0.000 0.266 76 T C 2.248 176.821 174.700 -0.210 0.000 1.037 76 T CA 1.712 63.716 62.100 -0.160 0.000 1.146 76 T CB -0.470 68.305 68.868 -0.155 0.000 0.865 76 T HN 0.600 nan 8.240 nan 0.000 0.435 77 A N 1.255 123.976 122.820 -0.165 0.000 1.902 77 A HA 0.165 4.501 4.320 0.027 0.000 0.217 77 A C 2.577 180.078 177.584 -0.138 0.000 1.181 77 A CA 1.841 53.777 52.037 -0.168 0.000 0.623 77 A CB -0.968 17.965 19.000 -0.112 0.000 0.818 77 A HN 0.512 nan 8.150 nan 0.000 0.443 78 A N -1.407 121.354 122.820 -0.100 0.000 1.968 78 A HA 0.409 4.745 4.320 0.027 0.000 0.217 78 A C 1.947 179.489 177.584 -0.070 0.000 1.169 78 A CA 1.897 53.891 52.037 -0.072 0.000 0.638 78 A CB -0.315 18.649 19.000 -0.060 0.000 0.812 78 A HN 1.285 nan 8.150 nan 0.000 0.446 79 A N -2.115 120.636 122.820 -0.116 0.000 2.701 79 A HA 0.428 4.764 4.320 0.027 0.000 0.241 79 A C 1.399 178.873 177.584 -0.183 0.000 1.231 79 A CA 0.483 52.447 52.037 -0.120 0.000 1.003 79 A CB -0.324 18.576 19.000 -0.168 0.000 1.281 79 A HN 0.476 nan 8.150 nan 0.000 0.600 80 L N -0.384 120.690 121.223 -0.248 0.000 1.989 80 L HA -0.143 4.213 4.340 0.027 0.000 0.211 80 L C 2.070 178.858 176.870 -0.136 0.000 1.071 80 L CA 2.498 57.178 54.840 -0.267 0.000 0.749 80 L CB -0.936 40.890 42.059 -0.388 0.000 0.890 80 L HN 0.453 nan 8.230 nan 0.000 0.431 81 Y N -0.105 120.162 120.300 -0.054 0.000 2.181 81 Y HA -0.206 4.350 4.550 0.010 0.000 0.288 81 Y C 2.588 178.489 175.900 0.002 0.000 1.146 81 Y CA 1.347 59.431 58.100 -0.028 0.000 1.164 81 Y CB -1.155 37.295 38.460 -0.017 0.000 0.982 81 Y HN 0.394 nan 8.280 nan 0.000 0.515 82 D N 0.044 120.555 120.400 0.185 0.000 2.097 82 D HA -0.161 4.495 4.640 0.027 0.000 0.195 82 D C 2.001 178.431 176.300 0.217 0.000 0.989 82 D CA 1.417 55.547 54.000 0.216 0.000 0.827 82 D CB -0.283 40.689 40.800 0.286 0.000 0.966 82 D HN 0.317 nan 8.370 nan 0.000 0.456 83 I N -0.304 120.254 120.570 -0.020 0.000 2.353 83 I HA -0.125 4.061 4.170 0.027 0.000 0.248 83 I C 2.617 178.695 176.117 -0.065 0.000 1.119 83 I CA 0.500 61.657 61.300 -0.238 0.000 1.417 83 I CB -0.289 37.311 38.000 -0.665 0.000 1.078 83 I HN -0.002 nan 8.210 nan 0.000 0.421 84 R N 1.322 121.805 120.500 -0.029 0.000 2.083 84 R HA -0.253 4.104 4.340 0.027 0.000 0.237 84 R C 2.213 178.541 176.300 0.046 0.000 1.137 84 R CA 2.050 58.155 56.100 0.008 0.000 0.951 84 R CB -0.212 30.120 30.300 0.053 0.000 0.851 84 R HN 0.363 nan 8.270 nan 0.000 0.434 85 E N 0.284 120.535 120.200 0.084 0.000 2.051 85 E HA -0.203 4.163 4.350 0.027 0.000 0.192 85 E C 1.752 178.410 176.600 0.096 0.000 0.991 85 E CA 1.474 57.923 56.400 0.081 0.000 0.799 85 E CB 0.155 29.908 29.700 0.088 0.000 0.748 85 E HN 0.315 nan 8.360 nan 0.000 0.449 86 K N -0.170 120.331 120.400 0.168 0.000 2.167 86 K HA 0.048 4.384 4.320 0.027 0.000 0.203 86 K C 0.779 177.480 176.600 0.167 0.000 1.052 86 K CA 0.271 56.675 56.287 0.195 0.000 0.956 86 K CB 0.119 32.824 32.500 0.342 0.000 0.735 86 K HN 0.129 nan 8.250 nan 0.000 0.451 87 L N 1.142 122.454 121.223 0.149 0.000 2.456 87 L HA 0.030 4.386 4.340 0.027 0.000 0.257 87 L C 0.823 177.712 176.870 0.032 0.000 1.162 87 L CA -0.260 54.633 54.840 0.088 0.000 0.808 87 L CB 0.627 42.711 42.059 0.041 0.000 1.136 87 L HN 0.090 nan 8.230 nan 0.000 0.466 88 D N 0.468 120.874 120.400 0.011 0.000 2.338 88 D HA 0.114 4.771 4.640 0.027 0.000 0.208 88 D C 0.710 176.978 176.300 -0.053 0.000 0.997 88 D CA 0.356 54.346 54.000 -0.017 0.000 0.880 88 D CB 0.419 41.212 40.800 -0.010 0.000 0.980 88 D HN 0.420 nan 8.370 nan 0.000 0.509 89 I N -0.329 120.209 120.570 -0.053 0.000 3.004 89 I HA 0.291 4.477 4.170 0.027 0.000 0.287 89 I C -2.332 173.720 176.117 -0.107 0.000 1.144 89 I CA -1.851 59.399 61.300 -0.084 0.000 1.353 89 I CB -0.187 37.773 38.000 -0.066 0.000 1.417 89 I HN -0.354 nan 8.210 nan 0.000 0.602 90 P HA 0.232 nan 4.420 nan 0.000 0.268 90 P C -1.049 176.195 177.300 -0.092 0.000 1.205 90 P CA -0.105 62.925 63.100 -0.116 0.000 0.771 90 P CB 0.932 32.580 31.700 -0.087 0.000 0.858 91 V N 4.312 124.178 119.914 -0.080 0.000 2.569 91 V HA 0.500 4.636 4.120 0.027 0.000 0.301 91 V C 0.172 176.219 176.094 -0.079 0.000 1.044 91 V CA -0.525 61.716 62.300 -0.098 0.000 0.874 91 V CB 1.436 33.193 31.823 -0.109 0.000 1.002 91 V HN 0.466 nan 8.190 nan 0.000 0.424 92 I N 1.530 122.045 120.570 -0.093 0.000 3.002 92 I HA 1.081 5.268 4.170 0.027 0.000 0.310 92 I C 0.262 176.324 176.117 -0.091 0.000 1.087 92 I CA -0.564 60.692 61.300 -0.074 0.000 1.017 92 I CB 2.479 40.453 38.000 -0.044 0.000 1.226 92 I HN 0.624 nan 8.210 nan 0.000 0.443 93 G N 1.058 109.807 108.800 -0.086 0.000 3.016 93 G HA2 0.528 4.504 3.960 0.027 0.000 0.270 93 G HA3 0.528 4.504 3.960 0.027 0.000 0.270 93 G C 0.189 175.061 174.900 -0.047 0.000 1.352 93 G CA -0.100 44.948 45.100 -0.087 0.000 1.060 93 G HN 1.077 nan 8.290 nan 0.000 0.538 94 V N -2.307 117.583 119.914 -0.040 0.000 3.528 94 V HA 0.367 4.503 4.120 0.027 0.000 0.294 94 V C 1.899 177.998 176.094 0.008 0.000 1.404 94 V CA 0.247 62.554 62.300 0.011 0.000 1.065 94 V CB -0.538 31.312 31.823 0.044 0.000 0.904 94 V HN 0.586 nan 8.190 nan 0.000 0.435 95 I N 0.263 120.773 120.570 -0.101 0.000 2.277 95 I HA -0.122 4.064 4.170 0.027 0.000 0.243 95 I C 2.642 178.678 176.117 -0.135 0.000 1.094 95 I CA 1.732 62.873 61.300 -0.266 0.000 1.393 95 I CB -0.181 37.509 38.000 -0.517 0.000 1.078 95 I HN 0.355 nan 8.210 nan 0.000 0.417 96 Q N 1.239 120.984 119.800 -0.092 0.000 2.084 96 Q HA -0.146 4.210 4.340 0.027 0.000 0.202 96 Q C -0.672 175.344 176.000 0.027 0.000 0.978 96 Q CA 2.087 57.875 55.803 -0.025 0.000 0.844 96 Q CB -1.101 27.625 28.738 -0.020 0.000 0.898 96 Q HN 0.269 nan 8.270 nan 0.000 0.426 97 P HA -0.087 nan 4.420 nan 0.000 0.215 97 P C 0.989 178.341 177.300 0.087 0.000 1.153 97 P CA 1.941 65.076 63.100 0.057 0.000 0.853 97 P CB -0.369 31.365 31.700 0.056 0.000 0.788 98 G N -0.957 107.922 108.800 0.131 0.000 2.421 98 G HA2 -0.186 3.791 3.960 0.027 0.000 0.217 98 G HA3 -0.186 3.791 3.960 0.027 0.000 0.217 98 G C 1.626 176.635 174.900 0.180 0.000 1.143 98 G CA 0.674 45.877 45.100 0.171 0.000 0.784 98 G HN 0.187 nan 8.290 nan 0.000 0.541 99 S N 0.316 116.139 115.700 0.205 0.000 2.356 99 S HA -0.072 4.414 4.470 0.027 0.000 0.223 99 S C 2.405 177.063 174.600 0.097 0.000 1.032 99 S CA 0.907 59.205 58.200 0.164 0.000 1.005 99 S CB -0.178 63.099 63.200 0.130 0.000 0.867 99 S HN 0.382 nan 8.310 nan 0.000 0.449 100 R N 1.117 121.662 120.500 0.075 0.000 2.081 100 R HA 0.001 4.357 4.340 0.027 0.000 0.235 100 R C 2.619 178.953 176.300 0.055 0.000 1.131 100 R CA 1.244 57.378 56.100 0.056 0.000 0.960 100 R CB -0.536 29.791 30.300 0.046 0.000 0.856 100 R HN 0.409 nan 8.270 nan 0.000 0.436 101 A N 1.311 124.168 122.820 0.062 0.000 1.902 101 A HA -0.124 4.212 4.320 0.027 0.000 0.217 101 A C 2.376 179.990 177.584 0.050 0.000 1.181 101 A CA 1.715 53.785 52.037 0.055 0.000 0.623 101 A CB -0.601 18.435 19.000 0.060 0.000 0.818 101 A HN 0.404 nan 8.150 nan 0.000 0.443 102 A N -0.319 122.535 122.820 0.057 0.000 1.902 102 A HA -0.040 4.296 4.320 0.027 0.000 0.217 102 A C 2.149 179.757 177.584 0.041 0.000 1.181 102 A CA 1.508 53.572 52.037 0.046 0.000 0.623 102 A CB -0.613 18.415 19.000 0.046 0.000 0.818 102 A HN 0.465 nan 8.150 nan 0.000 0.443 103 L N -0.809 120.442 121.223 0.046 0.000 2.131 103 L HA -0.168 4.188 4.340 0.027 0.000 0.210 103 L C 2.475 179.364 176.870 0.032 0.000 1.092 103 L CA 1.426 56.288 54.840 0.038 0.000 0.759 103 L CB -0.289 41.794 42.059 0.040 0.000 0.903 103 L HN 0.346 nan 8.230 nan 0.000 0.435 104 K N -0.319 120.101 120.400 0.033 0.000 2.217 104 K HA -0.040 4.296 4.320 0.027 0.000 0.202 104 K C 2.079 178.695 176.600 0.026 0.000 1.051 104 K CA 1.098 57.402 56.287 0.029 0.000 0.952 104 K CB -0.052 32.466 32.500 0.030 0.000 0.736 104 K HN 0.278 nan 8.250 nan 0.000 0.453 105 A N 0.757 123.593 122.820 0.028 0.000 2.030 105 A HA -0.012 4.324 4.320 0.027 0.000 0.215 105 A C 1.267 178.864 177.584 0.022 0.000 1.164 105 A CA 0.460 52.513 52.037 0.025 0.000 0.697 105 A CB -0.030 18.987 19.000 0.028 0.000 0.827 105 A HN 0.189 nan 8.150 nan 0.000 0.457 106 T N -0.838 113.730 114.554 0.022 0.000 2.930 106 T HA 0.296 4.662 4.350 0.027 0.000 0.306 106 T C 1.061 175.771 174.700 0.017 0.000 1.045 106 T CA 0.047 62.158 62.100 0.020 0.000 1.134 106 T CB 0.549 69.430 68.868 0.021 0.000 0.961 106 T HN 0.347 nan 8.240 nan 0.000 0.545 107 R N 2.218 122.727 120.500 0.014 0.000 2.225 107 R HA 0.205 4.562 4.340 0.027 0.000 0.194 107 R C 1.547 177.854 176.300 0.011 0.000 0.957 107 R CA 0.512 56.619 56.100 0.012 0.000 1.042 107 R CB 0.123 30.429 30.300 0.010 0.000 1.004 107 R HN 0.697 nan 8.270 nan 0.000 0.509 108 N N -0.567 118.140 118.700 0.011 0.000 2.187 108 N HA 0.046 4.802 4.740 0.027 0.000 0.212 108 N C -0.716 174.802 175.510 0.013 0.000 1.152 108 N CA -0.183 52.873 53.050 0.011 0.000 0.872 108 N CB -0.184 38.309 38.487 0.009 0.000 1.025 108 N HN 0.041 nan 8.380 nan 0.000 0.514 109 N N -0.134 118.575 118.700 0.015 0.000 2.721 109 N HA -0.195 4.561 4.740 0.027 0.000 0.249 109 N C -1.353 174.168 175.510 0.018 0.000 1.072 109 N CA 0.708 53.769 53.050 0.018 0.000 0.710 109 N CB -0.785 37.713 38.487 0.018 0.000 0.993 109 N HN 0.444 nan 8.380 nan 0.000 0.547 110 K N 0.935 121.345 120.400 0.016 0.000 2.464 110 K HA 0.458 4.794 4.320 0.027 0.000 0.252 110 K C -0.580 176.030 176.600 0.016 0.000 1.000 110 K CA -0.296 56.000 56.287 0.015 0.000 0.951 110 K CB 1.354 33.862 32.500 0.013 0.000 1.183 110 K HN 0.140 nan 8.250 nan 0.000 0.445 111 I N 1.597 122.178 120.570 0.017 0.000 2.404 111 I HA 0.335 4.521 4.170 0.027 0.000 0.293 111 I C 0.509 176.630 176.117 0.007 0.000 0.992 111 I CA -0.790 60.518 61.300 0.014 0.000 1.149 111 I CB 2.034 40.046 38.000 0.019 0.000 1.315 111 I HN 0.575 nan 8.210 nan 0.000 0.446 112 G N 4.963 113.763 108.800 0.000 0.000 2.389 112 G HA2 0.634 4.610 3.960 0.027 0.000 0.328 112 G HA3 0.634 4.610 3.960 0.027 0.000 0.328 112 G C -1.053 173.821 174.900 -0.042 0.000 1.133 112 G CA -0.362 44.735 45.100 -0.006 0.000 0.891 112 G HN 0.339 nan 8.290 nan 0.000 0.485 113 V N 2.331 122.208 119.914 -0.062 0.000 2.531 113 V HA 0.422 4.558 4.120 0.027 0.000 0.301 113 V C -0.152 175.897 176.094 -0.074 0.000 1.034 113 V CA -0.600 61.610 62.300 -0.150 0.000 0.865 113 V CB 1.501 33.187 31.823 -0.229 0.000 0.995 113 V HN 0.593 nan 8.190 nan 0.000 0.424 114 L N 4.463 125.669 121.223 -0.029 0.000 2.295 114 L HA 0.967 5.323 4.340 0.027 0.000 0.285 114 L C 0.666 177.618 176.870 0.138 0.000 1.035 114 L CA -0.041 54.858 54.840 0.098 0.000 0.806 114 L CB 1.552 43.753 42.059 0.236 0.000 1.214 114 L HN 0.826 nan 8.230 nan 0.000 0.426 115 G N 0.592 109.478 108.800 0.144 0.000 2.619 115 G HA2 0.497 4.474 3.960 0.027 0.000 0.305 115 G HA3 0.497 4.474 3.960 0.027 0.000 0.305 115 G C -0.768 174.190 174.900 0.096 0.000 1.330 115 G CA -0.226 44.916 45.100 0.072 0.000 0.789 115 G HN 0.522 nan 8.290 nan 0.000 0.487 116 T N -1.107 113.470 114.554 0.037 0.000 2.788 116 T HA 0.387 4.753 4.350 0.027 0.000 0.287 116 T C 1.748 176.463 174.700 0.026 0.000 1.007 116 T CA -0.351 61.773 62.100 0.041 0.000 1.005 116 T CB 0.885 69.771 68.868 0.029 0.000 1.012 116 T HN 0.354 nan 8.240 nan 0.000 0.530 117 L N 0.970 122.203 121.223 0.016 0.000 2.043 117 L HA 0.000 4.356 4.340 0.027 0.000 0.212 117 L C 3.004 179.883 176.870 0.015 0.000 1.075 117 L CA 1.881 56.727 54.840 0.010 0.000 0.752 117 L CB -1.092 40.970 42.059 0.005 0.000 0.891 117 L HN 1.000 nan 8.230 nan 0.000 0.432 118 G N -1.608 107.204 108.800 0.020 0.000 2.421 118 G HA2 -0.169 3.807 3.960 0.027 0.000 0.217 118 G HA3 -0.169 3.807 3.960 0.027 0.000 0.217 118 G C 1.581 176.494 174.900 0.021 0.000 1.143 118 G CA 1.018 46.127 45.100 0.015 0.000 0.784 118 G HN 0.269 nan 8.290 nan 0.000 0.541 119 T N 0.891 115.466 114.554 0.036 0.000 2.737 119 T HA -0.090 4.277 4.350 0.027 0.000 0.265 119 T C 2.586 177.329 174.700 0.072 0.000 1.038 119 T CA 1.185 63.320 62.100 0.059 0.000 1.144 119 T CB -0.255 68.666 68.868 0.088 0.000 0.866 119 T HN 0.039 nan 8.240 nan 0.000 0.434 120 V N 1.461 121.410 119.914 0.059 0.000 2.287 120 V HA -0.162 3.974 4.120 0.027 0.000 0.248 120 V C 2.616 178.732 176.094 0.038 0.000 1.053 120 V CA 1.882 64.213 62.300 0.052 0.000 1.027 120 V CB -0.570 31.271 31.823 0.030 0.000 0.646 120 V HN 0.382 nan 8.190 nan 0.000 0.447 121 E N 1.058 121.272 120.200 0.024 0.000 2.150 121 E HA -0.086 4.281 4.350 0.027 0.000 0.193 121 E C 1.578 178.186 176.600 0.013 0.000 0.985 121 E CA 0.816 57.225 56.400 0.015 0.000 0.814 121 E CB -0.322 29.382 29.700 0.006 0.000 0.752 121 E HN 0.795 nan 8.360 nan 0.000 0.466 125 Y N 1.590 121.889 120.300 -0.000 0.000 2.133 125 Y HA -0.069 4.500 4.550 0.031 0.000 0.287 125 Y C -0.323 175.584 175.900 0.012 0.000 1.134 125 Y CA 2.665 60.768 58.100 0.006 0.000 1.133 125 Y CB -0.770 37.694 38.460 0.007 0.000 0.987 125 Y HN 0.325 nan 8.280 nan 0.000 0.502 126 P HA -0.132 nan 4.420 nan 0.000 0.216 126 P C 1.380 178.718 177.300 0.063 0.000 1.150 126 P CA 1.962 65.121 63.100 0.098 0.000 0.837 126 P CB -0.204 31.540 31.700 0.073 0.000 0.786 127 T N -0.095 114.486 114.554 0.044 0.000 2.746 127 T HA -0.100 4.266 4.350 0.027 0.000 0.267 127 T C 1.999 176.713 174.700 0.024 0.000 1.039 127 T CA 1.808 63.924 62.100 0.027 0.000 1.142 127 T CB -0.797 68.080 68.868 0.016 0.000 0.866 127 T HN 0.085 nan 8.240 nan 0.000 0.444 128 A N 1.026 123.851 122.820 0.009 0.000 1.873 128 A HA 0.062 4.398 4.320 0.027 0.000 0.215 128 A C 2.309 179.916 177.584 0.039 0.000 1.186 128 A CA 1.111 53.152 52.037 0.007 0.000 0.616 128 A CB -0.848 18.126 19.000 -0.044 0.000 0.823 128 A HN 0.443 nan 8.150 nan 0.000 0.442 129 L N -0.542 120.722 121.223 0.068 0.000 2.012 129 L HA -0.214 4.142 4.340 0.027 0.000 0.210 129 L C 2.520 179.421 176.870 0.051 0.000 1.073 129 L CA 1.874 56.758 54.840 0.075 0.000 0.748 129 L CB -0.381 41.737 42.059 0.099 0.000 0.891 129 L HN 0.324 nan 8.230 nan 0.000 0.431 130 K N -0.299 120.128 120.400 0.045 0.000 2.288 130 K HA -0.053 4.283 4.320 0.027 0.000 0.201 130 K C 2.045 178.662 176.600 0.028 0.000 1.048 130 K CA 0.901 57.208 56.287 0.034 0.000 0.956 130 K CB -0.306 32.213 32.500 0.032 0.000 0.746 130 K HN 0.401 nan 8.250 nan 0.000 0.461 131 G N 1.059 109.876 108.800 0.028 0.000 2.443 131 G HA2 -0.165 3.812 3.960 0.027 0.000 0.219 131 G HA3 -0.165 3.812 3.960 0.027 0.000 0.219 131 G C 1.393 176.306 174.900 0.021 0.000 1.131 131 G CA 0.371 45.484 45.100 0.023 0.000 0.775 131 G HN 0.095 nan 8.290 nan 0.000 0.547 132 L N -0.781 120.457 121.223 0.026 0.000 2.202 132 L HA 0.235 4.591 4.340 0.027 0.000 0.205 132 L C 0.598 177.482 176.870 0.023 0.000 1.083 132 L CA 0.328 55.183 54.840 0.025 0.000 0.790 132 L CB 0.233 42.310 42.059 0.030 0.000 0.942 132 L HN 0.119 nan 8.230 nan 0.000 0.452 133 N N -0.125 118.590 118.700 0.026 0.000 2.621 133 N HA 0.079 4.835 4.740 0.027 0.000 0.271 133 N C 0.589 176.113 175.510 0.023 0.000 1.181 133 N CA -0.305 52.759 53.050 0.023 0.000 0.805 133 N CB 1.126 39.628 38.487 0.025 0.000 1.351 133 N HN 0.101 nan 8.380 nan 0.000 0.539 134 R N 2.010 122.522 120.500 0.019 0.000 2.293 134 R HA 0.014 4.370 4.340 0.027 0.000 0.219 134 R C 0.442 176.753 176.300 0.018 0.000 1.091 134 R CA 0.885 56.996 56.100 0.019 0.000 1.004 134 R CB 0.038 30.347 30.300 0.015 0.000 0.865 134 R HN 0.315 nan 8.270 nan 0.000 0.469 135 R N 0.833 121.344 120.500 0.018 0.000 2.300 135 R HA 0.169 4.526 4.340 0.027 0.000 0.199 135 R C 0.579 176.890 176.300 0.019 0.000 0.920 135 R CA -0.016 56.094 56.100 0.017 0.000 1.046 135 R CB 0.469 30.778 30.300 0.015 0.000 0.984 135 R HN 0.007 nan 8.270 nan 0.000 0.493 136 V N 2.191 122.119 119.914 0.023 0.000 2.843 136 V HA -0.013 4.123 4.120 0.027 0.000 0.305 136 V C -0.101 176.008 176.094 0.025 0.000 1.065 136 V CA 0.046 62.361 62.300 0.025 0.000 1.116 136 V CB 1.041 32.883 31.823 0.031 0.000 0.968 136 V HN 0.217 nan 8.190 nan 0.000 0.487 137 E N 4.560 124.774 120.200 0.023 0.000 2.191 137 E HA 0.601 4.967 4.350 0.027 0.000 0.278 137 E C -1.333 175.282 176.600 0.026 0.000 0.972 137 E CA -0.604 55.809 56.400 0.023 0.000 0.804 137 E CB 2.141 31.852 29.700 0.018 0.000 1.110 137 E HN 0.508 nan 8.360 nan 0.000 0.394 138 V N 2.721 122.652 119.914 0.028 0.000 2.569 138 V HA 0.279 4.415 4.120 0.027 0.000 0.301 138 V C -1.203 174.908 176.094 0.027 0.000 1.044 138 V CA -0.926 61.393 62.300 0.032 0.000 0.874 138 V CB 1.959 33.812 31.823 0.049 0.000 1.002 138 V HN 0.668 nan 8.190 nan 0.000 0.424 139 D N 2.125 122.537 120.400 0.019 0.000 2.649 139 D HA 0.714 5.370 4.640 0.027 0.000 0.249 139 D C -0.659 175.647 176.300 0.009 0.000 1.112 139 D CA -0.132 53.878 54.000 0.016 0.000 0.850 139 D CB 2.137 42.945 40.800 0.014 0.000 1.399 139 D HN 0.504 nan 8.370 nan 0.000 0.503 140 S N 1.171 116.878 115.700 0.011 0.000 2.568 140 S HA 0.738 5.224 4.470 0.027 0.000 0.302 140 S C -1.313 173.286 174.600 -0.002 0.000 1.082 140 S CA -0.713 57.489 58.200 0.003 0.000 1.009 140 S CB 1.429 64.641 63.200 0.020 0.000 1.069 140 S HN 0.359 nan 8.310 nan 0.000 0.500 141 L N 2.296 123.511 121.223 -0.013 0.000 2.439 141 L HA 0.764 5.120 4.340 0.027 0.000 0.270 141 L C -0.415 176.423 176.870 -0.053 0.000 0.972 141 L CA -0.434 54.386 54.840 -0.032 0.000 0.836 141 L CB 1.204 43.241 42.059 -0.037 0.000 1.255 141 L HN 0.784 nan 8.230 nan 0.000 0.404 142 A N 3.720 126.504 122.820 -0.060 0.000 2.363 142 A HA 0.513 4.849 4.320 0.027 0.000 0.270 142 A C -0.111 177.367 177.584 -0.176 0.000 1.121 142 A CA -0.236 51.758 52.037 -0.072 0.000 0.800 142 A CB 0.117 19.091 19.000 -0.043 0.000 1.052 142 A HN 0.853 nan 8.150 nan 0.000 0.493 143 C N 4.774 123.926 119.300 -0.246 0.000 3.276 143 C HA 0.316 4.792 4.460 0.027 0.000 0.226 143 C C -1.190 173.581 174.990 -0.365 0.000 1.502 143 C CA -0.616 58.045 59.018 -0.594 0.000 1.488 143 C CB 0.070 26.961 27.740 -1.414 0.000 2.014 143 C HN 0.796 nan 8.230 nan 0.000 0.492 144 P HA -0.135 nan 4.420 nan 0.000 0.222 144 P C 1.095 178.383 177.300 -0.020 0.000 1.147 144 P CA 1.354 64.420 63.100 -0.055 0.000 0.790 144 P CB 0.282 31.959 31.700 -0.037 0.000 0.780 145 K N -1.673 118.708 120.400 -0.032 0.000 2.296 145 K HA 0.003 4.339 4.320 0.027 0.000 0.200 145 K C 1.874 178.590 176.600 0.193 0.000 1.048 145 K CA 0.648 56.978 56.287 0.072 0.000 0.966 145 K CB -0.331 32.222 32.500 0.088 0.000 0.754 145 K HN 0.027 nan 8.250 nan 0.000 0.466 146 F N 0.735 120.618 119.950 -0.111 0.000 2.113 146 F HA -0.150 4.393 4.527 0.027 0.000 0.297 146 F C 2.249 178.025 175.800 -0.039 0.000 1.103 146 F CA 0.496 58.396 58.000 -0.167 0.000 1.248 146 F CB -0.993 37.683 39.000 -0.539 0.000 0.999 146 F HN -0.262 nan 8.300 nan 0.000 0.475 147 V N -0.957 119.080 119.914 0.204 0.000 2.407 147 V HA -0.283 3.853 4.120 0.027 0.000 0.248 147 V C 2.620 178.722 176.094 0.013 0.000 1.055 147 V CA 1.955 64.248 62.300 -0.012 0.000 1.049 147 V CB -0.915 30.782 31.823 -0.210 0.000 0.662 147 V HN 0.383 nan 8.190 nan 0.000 0.455 148 S N -0.462 115.265 115.700 0.045 0.000 2.359 148 S HA -0.183 4.303 4.470 0.027 0.000 0.224 148 S C 1.958 176.593 174.600 0.059 0.000 1.035 148 S CA 1.964 60.193 58.200 0.048 0.000 1.018 148 S CB -0.177 63.050 63.200 0.046 0.000 0.876 148 S HN 0.357 nan 8.310 nan 0.000 0.448 149 V N 1.163 121.115 119.914 0.064 0.000 2.427 149 V HA -0.083 4.053 4.120 0.027 0.000 0.248 149 V C 2.385 178.543 176.094 0.107 0.000 1.051 149 V CA 1.556 63.887 62.300 0.052 0.000 1.048 149 V CB -0.512 31.316 31.823 0.007 0.000 0.666 149 V HN 0.396 nan 8.190 nan 0.000 0.456 150 V N -0.394 119.594 119.914 0.123 0.000 2.270 150 V HA -0.168 3.968 4.120 0.027 0.000 0.245 150 V C 2.547 178.755 176.094 0.191 0.000 1.043 150 V CA 1.709 64.115 62.300 0.177 0.000 1.014 150 V CB -0.597 31.292 31.823 0.110 0.000 0.645 150 V HN 0.518 nan 8.190 nan 0.000 0.447 151 E N 0.365 120.658 120.200 0.154 0.000 2.153 151 E HA -0.148 4.218 4.350 0.027 0.000 0.194 151 E C 2.361 179.024 176.600 0.106 0.000 0.988 151 E CA 1.408 57.889 56.400 0.135 0.000 0.811 151 E CB -0.275 29.500 29.700 0.124 0.000 0.746 151 E HN 0.537 nan 8.360 nan 0.000 0.466 152 S N -0.666 115.088 115.700 0.090 0.000 2.515 152 S HA 0.044 4.530 4.470 0.027 0.000 0.231 152 S C 1.408 176.034 174.600 0.045 0.000 0.987 152 S CA 0.718 58.953 58.200 0.058 0.000 0.936 152 S CB 0.143 63.366 63.200 0.037 0.000 0.766 152 S HN 0.500 nan 8.310 nan 0.000 0.528 153 G N 1.631 110.487 108.800 0.094 0.000 2.147 153 G HA2 -0.258 3.719 3.960 0.027 0.000 0.244 153 G HA3 -0.258 3.719 3.960 0.027 0.000 0.244 153 G C 0.179 174.963 174.900 -0.193 0.000 1.005 153 G CA 0.310 45.423 45.100 0.021 0.000 0.713 153 G HN 0.593 nan 8.290 nan 0.000 0.515 154 E N -0.736 119.408 120.200 -0.094 0.000 2.444 154 E HA 0.198 4.564 4.350 0.027 0.000 0.191 154 E C 1.495 177.999 176.600 -0.161 0.000 1.041 154 E CA 0.073 56.389 56.400 -0.141 0.000 0.883 154 E CB -0.116 29.550 29.700 -0.057 0.000 1.024 154 E HN 0.873 nan 8.360 nan 0.000 0.470 155 Y N -0.179 120.083 120.300 -0.065 0.000 2.616 155 Y HA 0.126 4.693 4.550 0.028 0.000 0.296 155 Y C 1.297 177.150 175.900 -0.079 0.000 1.154 155 Y CA 0.228 58.273 58.100 -0.091 0.000 1.325 155 Y CB -0.111 38.292 38.460 -0.095 0.000 1.007 155 Y HN -0.178 nan 8.280 nan 0.000 0.542 156 K N 0.691 120.951 120.400 -0.234 0.000 2.374 156 K HA 0.174 4.510 4.320 0.027 0.000 0.202 156 K C 0.591 177.128 176.600 -0.105 0.000 1.040 156 K CA 0.320 56.536 56.287 -0.119 0.000 1.085 156 K CB 0.450 32.856 32.500 -0.158 0.000 0.873 156 K HN 0.352 nan 8.250 nan 0.000 0.539 157 S N -0.237 115.392 115.700 -0.119 0.000 2.681 157 S HA 0.391 4.878 4.470 0.027 0.000 0.270 157 S C 1.428 175.986 174.600 -0.069 0.000 1.209 157 S CA -0.331 57.814 58.200 -0.091 0.000 0.988 157 S CB 1.552 64.696 63.200 -0.094 0.000 1.006 157 S HN 0.099 nan 8.310 nan 0.000 0.558 158 A N 0.536 123.322 122.820 -0.056 0.000 1.940 158 A HA -0.047 4.290 4.320 0.027 0.000 0.219 158 A C 2.387 179.939 177.584 -0.052 0.000 1.176 158 A CA 1.544 53.553 52.037 -0.047 0.000 0.631 158 A CB -1.243 17.735 19.000 -0.036 0.000 0.814 158 A HN 1.088 nan 8.150 nan 0.000 0.446 159 I N -0.351 120.187 120.570 -0.053 0.000 2.226 159 I HA -0.129 4.057 4.170 0.027 0.000 0.245 159 I C 2.786 178.861 176.117 -0.070 0.000 1.100 159 I CA 1.454 62.723 61.300 -0.052 0.000 1.374 159 I CB -1.160 36.815 38.000 -0.042 0.000 1.057 159 I HN 0.592 nan 8.210 nan 0.000 0.413 160 A N -0.058 122.712 122.820 -0.084 0.000 1.902 160 A HA -0.284 4.052 4.320 0.027 0.000 0.217 160 A C 2.411 179.903 177.584 -0.153 0.000 1.181 160 A CA 2.134 54.097 52.037 -0.123 0.000 0.623 160 A CB -0.851 18.085 19.000 -0.107 0.000 0.818 160 A HN 0.672 nan 8.150 nan 0.000 0.443 161 K N -0.168 120.165 120.400 -0.113 0.000 2.057 161 K HA -0.186 4.150 4.320 0.027 0.000 0.207 161 K C 2.172 178.693 176.600 -0.132 0.000 1.049 161 K CA 1.810 58.031 56.287 -0.111 0.000 0.931 161 K CB -0.184 32.279 32.500 -0.061 0.000 0.714 161 K HN 0.442 nan 8.250 nan 0.000 0.440 162 K N 0.237 120.578 120.400 -0.099 0.000 2.026 162 K HA -0.100 4.236 4.320 0.027 0.000 0.208 162 K C 1.864 178.399 176.600 -0.108 0.000 1.048 162 K CA 1.351 57.583 56.287 -0.091 0.000 0.929 162 K CB 0.059 32.525 32.500 -0.055 0.000 0.713 162 K HN -0.001 nan 8.250 nan 0.000 0.439 163 V N 0.645 120.506 119.914 -0.090 0.000 2.407 163 V HA -0.214 3.922 4.120 0.027 0.000 0.248 163 V C 2.267 178.351 176.094 -0.017 0.000 1.055 163 V CA 1.418 63.699 62.300 -0.032 0.000 1.049 163 V CB -0.084 31.739 31.823 -0.000 0.000 0.662 163 V HN 0.167 nan 8.190 nan 0.000 0.455 164 V N 0.333 120.135 119.914 -0.186 0.000 2.261 164 V HA -0.255 3.881 4.120 0.027 0.000 0.246 164 V C 2.731 178.567 176.094 -0.430 0.000 1.047 164 V CA 2.075 64.222 62.300 -0.254 0.000 1.015 164 V CB -1.141 30.448 31.823 -0.391 0.000 0.642 164 V HN 0.557 nan 8.190 nan 0.000 0.446 165 A N -0.401 122.041 122.820 -0.630 0.000 1.908 165 A HA -0.268 4.068 4.320 0.027 0.000 0.218 165 A C 2.161 179.434 177.584 -0.518 0.000 1.181 165 A CA 2.085 53.485 52.037 -1.062 0.000 0.627 165 A CB -0.473 18.207 19.000 -0.534 0.000 0.818 165 A HN 0.658 nan 8.150 nan 0.000 0.445 166 E N -0.237 119.820 120.200 -0.237 0.000 2.107 166 E HA -0.074 4.292 4.350 0.027 0.000 0.191 166 E C 2.209 178.768 176.600 -0.068 0.000 0.982 166 E CA 1.204 57.544 56.400 -0.099 0.000 0.809 166 E CB -0.078 29.588 29.700 -0.056 0.000 0.756 166 E HN 0.611 nan 8.360 nan 0.000 0.459 167 S N 0.768 116.434 115.700 -0.057 0.000 2.436 167 S HA 0.030 4.516 4.470 0.027 0.000 0.228 167 S C 1.828 176.410 174.600 -0.030 0.000 1.014 167 S CA 0.587 58.754 58.200 -0.054 0.000 0.950 167 S CB 0.114 63.266 63.200 -0.080 0.000 0.784 167 S HN 0.180 nan 8.310 nan 0.000 0.504 168 L N 0.853 122.063 121.223 -0.021 0.000 2.585 168 L HA 0.234 4.590 4.340 0.027 0.000 0.226 168 L C 1.926 178.968 176.870 0.287 0.000 1.113 168 L CA 0.035 54.947 54.840 0.120 0.000 0.876 168 L CB -0.344 41.827 42.059 0.188 0.000 1.072 168 L HN 0.237 nan 8.230 nan 0.000 0.468 169 L N 1.956 123.329 121.223 0.250 0.000 2.051 169 L HA -0.145 4.211 4.340 0.027 0.000 0.214 169 L C -0.456 176.516 176.870 0.171 0.000 1.076 169 L CA 2.337 57.363 54.840 0.310 0.000 0.758 169 L CB -1.375 40.805 42.059 0.202 0.000 0.890 169 L HN 0.103 nan 8.230 nan 0.000 0.433 170 P HA -0.196 nan 4.420 nan 0.000 0.216 170 P C 2.120 179.458 177.300 0.063 0.000 1.150 170 P CA 1.440 64.579 63.100 0.065 0.000 0.843 170 P CB -0.112 31.612 31.700 0.039 0.000 0.787 171 L N -0.689 120.584 121.223 0.084 0.000 2.187 171 L HA -0.188 4.168 4.340 0.027 0.000 0.213 171 L C 2.128 179.023 176.870 0.042 0.000 1.100 171 L CA 1.487 56.367 54.840 0.066 0.000 0.765 171 L CB -0.689 41.424 42.059 0.090 0.000 0.904 171 L HN 0.011 nan 8.230 nan 0.000 0.437 172 K N -0.733 119.692 120.400 0.042 0.000 2.442 172 K HA -0.038 4.298 4.320 0.027 0.000 0.198 172 K C 1.861 178.460 176.600 -0.002 0.000 1.042 172 K CA 0.690 56.973 56.287 -0.008 0.000 0.958 172 K CB 0.032 32.504 32.500 -0.047 0.000 0.766 172 K HN 0.175 nan 8.250 nan 0.000 0.474 173 S N 0.646 116.355 115.700 0.015 0.000 2.593 173 S HA -0.030 4.456 4.470 0.027 0.000 0.217 173 S C 0.832 175.437 174.600 0.008 0.000 0.966 173 S CA 0.390 58.597 58.200 0.011 0.000 0.914 173 S CB 0.119 63.329 63.200 0.017 0.000 0.776 173 S HN 0.482 nan 8.310 nan 0.000 0.523 174 T N -0.610 113.949 114.554 0.009 0.000 2.922 174 T HA 0.462 4.828 4.350 0.027 0.000 0.281 174 T C 0.157 174.859 174.700 0.003 0.000 1.005 174 T CA -0.844 61.261 62.100 0.008 0.000 0.982 174 T CB 1.223 70.099 68.868 0.013 0.000 1.158 174 T HN -0.092 nan 8.240 nan 0.000 0.566 175 K N 0.083 120.486 120.400 0.004 0.000 2.440 175 K HA 0.359 4.695 4.320 0.027 0.000 0.206 175 K C 0.012 176.615 176.600 0.005 0.000 1.025 175 K CA -0.254 56.034 56.287 0.002 0.000 1.135 175 K CB -0.118 32.384 32.500 0.003 0.000 0.856 175 K HN 0.534 nan 8.250 nan 0.000 0.502 176 I N 3.029 123.604 120.570 0.008 0.000 2.775 176 I HA -0.149 4.037 4.170 0.027 0.000 0.290 176 I C 1.058 177.181 176.117 0.010 0.000 1.203 176 I CA 0.507 61.813 61.300 0.011 0.000 1.433 176 I CB 0.460 38.469 38.000 0.015 0.000 1.354 176 I HN 0.267 nan 8.210 nan 0.000 0.579 177 D N 2.505 122.912 120.400 0.011 0.000 2.469 177 D HA 0.073 4.729 4.640 0.027 0.000 0.213 177 D C -0.069 176.240 176.300 0.015 0.000 1.135 177 D CA 0.015 54.021 54.000 0.010 0.000 0.834 177 D CB 0.587 41.393 40.800 0.008 0.000 1.009 177 D HN 0.374 nan 8.370 nan 0.000 0.507 178 T N -0.060 114.505 114.554 0.017 0.000 3.032 178 T HA 0.463 4.829 4.350 0.027 0.000 0.312 178 T C -1.217 173.494 174.700 0.018 0.000 1.078 178 T CA -0.564 61.548 62.100 0.020 0.000 1.028 178 T CB 2.424 71.303 68.868 0.019 0.000 1.091 178 T HN -0.143 nan 8.240 nan 0.000 0.457 179 V N 4.336 124.263 119.914 0.023 0.000 2.483 179 V HA 0.497 4.634 4.120 0.027 0.000 0.297 179 V C -0.152 175.947 176.094 0.009 0.000 1.027 179 V CA -0.843 61.469 62.300 0.019 0.000 0.855 179 V CB 1.558 33.409 31.823 0.047 0.000 0.995 179 V HN 0.812 nan 8.190 nan 0.000 0.424 180 I N 5.356 125.901 120.570 -0.043 0.000 2.416 180 I HA 0.245 4.431 4.170 0.027 0.000 0.288 180 I C 0.061 176.139 176.117 -0.065 0.000 1.051 180 I CA -0.260 60.990 61.300 -0.083 0.000 1.375 180 I CB 1.005 38.859 38.000 -0.242 0.000 1.407 180 I HN 0.403 nan 8.210 nan 0.000 0.516 181 L N 6.888 128.116 121.223 0.010 0.000 2.404 181 L HA 0.206 4.562 4.340 0.027 0.000 0.277 181 L C 1.301 178.147 176.870 -0.040 0.000 1.184 181 L CA -0.127 54.766 54.840 0.089 0.000 1.013 181 L CB 0.090 42.239 42.059 0.151 0.000 1.318 181 L HN 0.814 nan 8.230 nan 0.000 0.435 182 G N 1.562 110.278 108.800 -0.140 0.000 3.327 182 G HA2 0.114 4.090 3.960 0.027 0.000 0.240 182 G HA3 0.114 4.090 3.960 0.027 0.000 0.240 182 G C -0.012 174.789 174.900 -0.166 0.000 1.222 182 G CA -0.072 44.911 45.100 -0.195 0.000 0.871 182 G HN 0.588 nan 8.290 nan 0.000 0.525 183 C N 0.427 119.460 119.300 -0.445 0.000 2.535 183 C HA 0.571 5.047 4.460 0.027 0.000 0.319 183 C C 1.846 176.624 174.990 -0.353 0.000 1.171 183 C CA 0.140 58.820 59.018 -0.563 0.000 1.394 183 C CB 0.960 27.901 27.740 -1.332 0.000 1.990 183 C HN 0.383 nan 8.230 nan 0.000 0.466 184 T N 0.650 115.129 114.554 -0.125 0.000 3.072 184 T HA -0.099 4.267 4.350 0.027 0.000 0.266 184 T C 1.082 175.705 174.700 -0.129 0.000 1.127 184 T CA 1.584 63.633 62.100 -0.084 0.000 1.107 184 T CB -0.501 68.337 68.868 -0.049 0.000 0.910 184 T HN 0.904 nan 8.240 nan 0.000 0.513 185 H N -0.122 118.844 119.070 -0.173 0.000 2.462 185 H HA 0.110 4.681 4.556 0.026 0.000 0.292 185 H C 1.474 176.790 175.328 -0.020 0.000 1.049 185 H CA 1.251 57.228 56.048 -0.117 0.000 1.334 185 H CB -0.341 29.433 29.762 0.020 0.000 1.404 185 H HN 0.360 nan 8.280 nan 0.000 0.544 186 Y N -0.279 120.031 120.300 0.017 0.000 2.352 186 Y HA -0.016 4.551 4.550 0.029 0.000 0.292 186 Y C -0.733 175.109 175.900 -0.097 0.000 1.136 186 Y CA -0.341 57.758 58.100 -0.001 0.000 1.227 186 Y CB -1.572 36.959 38.460 0.120 0.000 0.991 186 Y HN 0.297 nan 8.280 nan 0.000 0.545 187 P HA -0.097 nan 4.420 nan 0.000 0.225 187 P C 1.452 178.635 177.300 -0.194 0.000 1.148 187 P CA 0.941 64.016 63.100 -0.043 0.000 0.779 187 P CB -0.049 31.644 31.700 -0.011 0.000 0.780 188 L N -1.706 119.224 121.223 -0.488 0.000 2.353 188 L HA -0.106 4.250 4.340 0.027 0.000 0.220 188 L C 1.928 178.686 176.870 -0.187 0.000 1.133 188 L CA 1.593 56.090 54.840 -0.572 0.000 0.798 188 L CB -1.038 40.387 42.059 -1.056 0.000 0.922 188 L HN -0.005 nan 8.230 nan 0.000 0.445 189 L N -1.500 119.644 121.223 -0.131 0.000 2.667 189 L HA 0.055 4.411 4.340 0.027 0.000 0.232 189 L C 2.126 178.964 176.870 -0.053 0.000 1.138 189 L CA 0.009 54.782 54.840 -0.112 0.000 0.921 189 L CB -0.218 41.653 42.059 -0.314 0.000 1.180 189 L HN 0.154 nan 8.230 nan 0.000 0.487 190 K N 1.322 121.733 120.400 0.018 0.000 2.097 190 K HA -0.131 4.205 4.320 0.027 0.000 0.206 190 K C -0.643 175.989 176.600 0.053 0.000 1.049 190 K CA 1.270 57.589 56.287 0.053 0.000 0.933 190 K CB -0.417 32.143 32.500 0.101 0.000 0.717 190 K HN 0.148 nan 8.250 nan 0.000 0.442 191 P HA -0.139 nan 4.420 nan 0.000 0.216 191 P C 1.099 178.423 177.300 0.040 0.000 1.153 191 P CA 1.245 64.377 63.100 0.055 0.000 0.848 191 P CB 0.059 31.797 31.700 0.064 0.000 0.787 192 I N -1.357 119.223 120.570 0.017 0.000 2.202 192 I HA -0.193 3.993 4.170 0.027 0.000 0.242 192 I C 2.282 178.416 176.117 0.030 0.000 1.091 192 I CA 1.272 62.572 61.300 -0.000 0.000 1.368 192 I CB -0.570 37.391 38.000 -0.064 0.000 1.058 192 I HN -0.138 nan 8.210 nan 0.000 0.410 193 I N 0.799 121.373 120.570 0.006 0.000 2.163 193 I HA -0.305 3.882 4.170 0.027 0.000 0.243 193 I C 2.462 178.656 176.117 0.128 0.000 1.085 193 I CA 1.645 62.987 61.300 0.070 0.000 1.347 193 I CB -0.466 37.560 38.000 0.043 0.000 1.044 193 I HN 0.264 nan 8.210 nan 0.000 0.408 194 E N 0.559 120.809 120.200 0.085 0.000 2.077 194 E HA -0.244 4.123 4.350 0.027 0.000 0.193 194 E C 1.974 178.615 176.600 0.068 0.000 0.989 194 E CA 1.199 57.641 56.400 0.070 0.000 0.800 194 E CB -0.293 29.439 29.700 0.053 0.000 0.746 194 E HN 0.492 nan 8.360 nan 0.000 0.452 195 N N 0.117 118.863 118.700 0.077 0.000 2.166 195 N HA -0.140 4.616 4.740 0.027 0.000 0.186 195 N C 0.770 176.342 175.510 0.103 0.000 1.019 195 N CA 0.239 53.332 53.050 0.073 0.000 0.856 195 N CB 0.003 38.532 38.487 0.070 0.000 0.993 195 N HN -0.049 nan 8.380 nan 0.000 0.426 199 D N -0.766 119.624 120.400 -0.017 0.000 2.348 199 D HA 0.099 4.755 4.640 0.027 0.000 0.216 199 D C 2.207 178.504 176.300 -0.006 0.000 0.970 199 D CA 1.190 55.186 54.000 -0.007 0.000 0.889 199 D CB 0.404 41.200 40.800 -0.007 0.000 0.912 199 D HN 0.772 nan 8.370 nan 0.000 0.524 200 G N -0.182 108.611 108.800 -0.013 0.000 2.920 200 G HA2 0.173 4.149 3.960 0.027 0.000 0.208 200 G HA3 0.173 4.149 3.960 0.027 0.000 0.208 200 G C 0.425 175.323 174.900 -0.003 0.000 1.159 200 G CA 0.143 45.237 45.100 -0.010 0.000 0.784 200 G HN 0.369 nan 8.290 nan 0.000 0.535 201 V N 1.007 120.922 119.914 0.001 0.000 2.444 201 V HA 0.665 4.801 4.120 0.027 0.000 0.294 201 V C 0.075 176.181 176.094 0.020 0.000 1.022 201 V CA -1.258 61.048 62.300 0.011 0.000 0.850 201 V CB 1.324 33.155 31.823 0.013 0.000 0.992 201 V HN 0.274 nan 8.190 nan 0.000 0.426 202 A N 5.159 127.993 122.820 0.022 0.000 2.347 202 A HA 0.649 4.985 4.320 0.027 0.000 0.287 202 A C -0.279 177.326 177.584 0.035 0.000 1.199 202 A CA -0.243 51.810 52.037 0.027 0.000 0.851 202 A CB 0.416 19.431 19.000 0.025 0.000 1.118 202 A HN 0.693 nan 8.150 nan 0.000 0.525 203 V N 5.062 125.002 119.914 0.043 0.000 2.383 203 V HA 0.230 4.366 4.120 0.027 0.000 0.275 203 V C -0.230 175.898 176.094 0.056 0.000 1.036 203 V CA -0.481 61.852 62.300 0.055 0.000 0.889 203 V CB 1.036 32.899 31.823 0.066 0.000 0.985 203 V HN 0.665 nan 8.190 nan 0.000 0.459 204 I N 4.768 125.369 120.570 0.053 0.000 2.312 204 I HA 0.325 4.511 4.170 0.027 0.000 0.290 204 I C 0.200 176.356 176.117 0.065 0.000 1.008 204 I CA -0.506 60.826 61.300 0.053 0.000 1.226 204 I CB 1.106 39.131 38.000 0.042 0.000 1.371 204 I HN 0.571 nan 8.210 nan 0.000 0.468 205 N N 4.181 122.927 118.700 0.077 0.000 2.426 205 N HA 0.086 4.842 4.740 0.027 0.000 0.257 205 N C 0.795 176.356 175.510 0.085 0.000 1.002 205 N CA -0.165 52.939 53.050 0.090 0.000 0.942 205 N CB 1.145 39.703 38.487 0.118 0.000 1.112 205 N HN 0.525 nan 8.380 nan 0.000 0.499 206 S N 1.408 117.158 115.700 0.084 0.000 2.603 206 S HA 0.069 4.555 4.470 0.027 0.000 0.220 206 S C 1.745 176.401 174.600 0.093 0.000 0.967 206 S CA 0.205 58.458 58.200 0.088 0.000 0.920 206 S CB -0.226 63.035 63.200 0.102 0.000 0.773 206 S HN 0.562 nan 8.310 nan 0.000 0.529 207 G N 1.974 110.835 108.800 0.101 0.000 2.418 207 G HA2 -0.224 3.752 3.960 0.027 0.000 0.217 207 G HA3 -0.224 3.752 3.960 0.027 0.000 0.217 207 G C 1.265 176.226 174.900 0.102 0.000 1.158 207 G CA 0.859 46.027 45.100 0.113 0.000 0.771 207 G HN 0.625 nan 8.290 nan 0.000 0.545 208 E N 0.078 120.329 120.200 0.086 0.000 2.051 208 E HA -0.179 4.187 4.350 0.027 0.000 0.192 208 E C 2.306 178.948 176.600 0.069 0.000 0.991 208 E CA 1.385 57.827 56.400 0.070 0.000 0.799 208 E CB -0.099 29.635 29.700 0.056 0.000 0.748 208 E HN 0.466 nan 8.360 nan 0.000 0.449 209 E N -0.356 119.885 120.200 0.069 0.000 2.106 209 E HA -0.123 4.243 4.350 0.027 0.000 0.192 209 E C 1.868 178.509 176.600 0.067 0.000 0.984 209 E CA 1.843 58.281 56.400 0.063 0.000 0.806 209 E CB -0.165 29.572 29.700 0.061 0.000 0.750 209 E HN 0.183 nan 8.360 nan 0.000 0.458 210 T N 0.101 114.703 114.554 0.080 0.000 2.708 210 T HA -0.135 4.231 4.350 0.027 0.000 0.266 210 T C 1.857 176.616 174.700 0.098 0.000 1.037 210 T CA 1.472 63.623 62.100 0.086 0.000 1.146 210 T CB -0.511 68.420 68.868 0.105 0.000 0.865 210 T HN 0.343 nan 8.240 nan 0.000 0.435 211 A N 0.955 123.843 122.820 0.114 0.000 1.933 211 A HA -0.077 4.259 4.320 0.027 0.000 0.218 211 A C 2.558 180.196 177.584 0.091 0.000 1.175 211 A CA 1.974 54.084 52.037 0.123 0.000 0.628 211 A CB -0.996 18.075 19.000 0.117 0.000 0.814 211 A HN 0.436 nan 8.150 nan 0.000 0.444 212 S N -0.729 115.015 115.700 0.073 0.000 2.370 212 S HA -0.227 4.259 4.470 0.027 0.000 0.226 212 S C 2.024 176.659 174.600 0.057 0.000 1.033 212 S CA 1.776 60.013 58.200 0.060 0.000 1.011 212 S CB -0.295 62.936 63.200 0.051 0.000 0.852 212 S HN 0.707 nan 8.310 nan 0.000 0.457 213 E N -0.126 120.106 120.200 0.054 0.000 2.106 213 E HA -0.095 4.272 4.350 0.027 0.000 0.192 213 E C 1.953 178.582 176.600 0.048 0.000 0.984 213 E CA 1.245 57.671 56.400 0.044 0.000 0.806 213 E CB -0.049 29.671 29.700 0.034 0.000 0.750 213 E HN 0.414 nan 8.360 nan 0.000 0.458 214 V N 0.572 120.519 119.914 0.056 0.000 2.255 214 V HA -0.285 3.851 4.120 0.027 0.000 0.247 214 V C 2.469 178.604 176.094 0.068 0.000 1.051 214 V CA 1.995 64.328 62.300 0.054 0.000 1.018 214 V CB -0.778 31.089 31.823 0.074 0.000 0.641 214 V HN 0.319 nan 8.190 nan 0.000 0.445 215 S N -0.263 115.481 115.700 0.074 0.000 2.359 215 S HA -0.207 4.279 4.470 0.027 0.000 0.224 215 S C 2.132 176.775 174.600 0.071 0.000 1.035 215 S CA 1.744 59.988 58.200 0.073 0.000 1.018 215 S CB -0.398 62.843 63.200 0.068 0.000 0.876 215 S HN 0.622 nan 8.310 nan 0.000 0.448 216 A N 1.160 124.020 122.820 0.066 0.000 1.902 216 A HA 0.043 4.379 4.320 0.027 0.000 0.217 216 A C 2.252 179.889 177.584 0.090 0.000 1.181 216 A CA 1.484 53.563 52.037 0.070 0.000 0.623 216 A CB -0.773 18.258 19.000 0.052 0.000 0.818 216 A HN 0.578 nan 8.150 nan 0.000 0.443 217 L N -0.765 120.510 121.223 0.088 0.000 2.109 217 L HA -0.108 4.248 4.340 0.027 0.000 0.207 217 L C 2.518 179.506 176.870 0.197 0.000 1.086 217 L CA 0.751 55.675 54.840 0.140 0.000 0.760 217 L CB -0.410 41.738 42.059 0.149 0.000 0.910 217 L HN 0.370 nan 8.230 nan 0.000 0.437 218 L N -0.292 121.012 121.223 0.136 0.000 2.046 218 L HA -0.252 4.104 4.340 0.027 0.000 0.208 218 L C 2.220 179.152 176.870 0.103 0.000 1.077 218 L CA 1.583 56.497 54.840 0.122 0.000 0.747 218 L CB -0.548 41.562 42.059 0.084 0.000 0.896 218 L HN 0.325 nan 8.230 nan 0.000 0.432 219 D N -0.827 119.620 120.400 0.079 0.000 2.117 219 D HA -0.271 4.385 4.640 0.027 0.000 0.198 219 D C 2.148 178.445 176.300 -0.004 0.000 0.982 219 D CA 1.085 55.108 54.000 0.039 0.000 0.828 219 D CB -0.122 40.697 40.800 0.032 0.000 0.967 219 D HN 0.282 nan 8.370 nan 0.000 0.464 220 Y N 0.020 120.253 120.300 -0.112 0.000 2.165 220 Y HA -0.188 4.379 4.550 0.029 0.000 0.286 220 Y C 1.729 177.444 175.900 -0.309 0.000 1.155 220 Y CA 1.857 59.806 58.100 -0.252 0.000 1.164 220 Y CB -0.016 38.205 38.460 -0.398 0.000 0.978 220 Y HN 0.219 nan 8.280 nan 0.000 0.513 221 H N -0.454 118.729 119.070 0.188 0.000 2.526 221 H HA 0.121 4.694 4.556 0.028 0.000 0.274 221 H C 0.345 175.696 175.328 0.038 0.000 0.999 221 H CA 0.518 56.637 56.048 0.119 0.000 1.157 221 H CB -0.546 29.287 29.762 0.118 0.000 1.407 221 H HN 0.369 nan 8.280 nan 0.000 0.568 222 N N 0.502 119.249 118.700 0.078 0.000 2.738 222 N HA -0.172 4.584 4.740 0.027 0.000 0.249 222 N C 0.073 175.616 175.510 0.055 0.000 1.047 222 N CA 0.138 53.212 53.050 0.040 0.000 0.707 222 N CB -1.076 37.421 38.487 0.016 0.000 0.937 222 N HN 0.328 nan 8.380 nan 0.000 0.545 223 L N -0.688 120.578 121.223 0.071 0.000 2.966 223 L HA 0.302 4.659 4.340 0.027 0.000 0.262 223 L C 0.348 177.244 176.870 0.044 0.000 1.165 223 L CA -0.346 54.529 54.840 0.058 0.000 0.978 223 L CB 0.214 42.319 42.059 0.076 0.000 1.337 223 L HN 0.178 nan 8.230 nan 0.000 0.563 224 L N 0.726 121.975 121.223 0.043 0.000 2.456 224 L HA 0.003 4.360 4.340 0.027 0.000 0.272 224 L C 0.377 177.264 176.870 0.028 0.000 1.189 224 L CA 0.030 54.896 54.840 0.043 0.000 0.846 224 L CB 0.322 42.407 42.059 0.044 0.000 1.111 224 L HN 0.041 nan 8.230 nan 0.000 0.475 225 D N 1.646 122.068 120.400 0.036 0.000 2.414 225 D HA 0.287 4.943 4.640 0.027 0.000 0.242 225 D C 0.191 176.481 176.300 -0.017 0.000 1.129 225 D CA 0.273 54.283 54.000 0.017 0.000 0.885 225 D CB 1.246 42.069 40.800 0.038 0.000 1.198 225 D HN 0.569 nan 8.370 nan 0.000 0.437 226 A N 2.697 125.495 122.820 -0.036 0.000 2.609 226 A HA 0.283 4.619 4.320 0.027 0.000 0.286 226 A C 0.386 177.925 177.584 -0.076 0.000 1.138 226 A CA -0.088 51.910 52.037 -0.066 0.000 0.960 226 A CB -0.198 18.777 19.000 -0.042 0.000 1.208 226 A HN 0.573 nan 8.150 nan 0.000 0.541 227 T N -2.662 111.853 114.554 -0.066 0.000 2.950 227 T HA 0.462 4.828 4.350 0.027 0.000 0.288 227 T C 0.155 174.821 174.700 -0.057 0.000 1.035 227 T CA 0.140 62.210 62.100 -0.051 0.000 1.028 227 T CB 1.600 70.454 68.868 -0.024 0.000 1.109 227 T HN 0.137 nan 8.240 nan 0.000 0.514 228 D N -0.777 119.601 120.400 -0.036 0.000 2.325 228 D HA 0.070 4.726 4.640 0.027 0.000 0.225 228 D C 0.204 176.506 176.300 0.003 0.000 1.096 228 D CA -0.283 53.707 54.000 -0.017 0.000 0.844 228 D CB -0.303 40.489 40.800 -0.013 0.000 0.925 228 D HN 0.715 nan 8.370 nan 0.000 0.513 229 E N 0.940 121.141 120.200 0.002 0.000 2.398 229 E HA 0.014 4.380 4.350 0.027 0.000 0.263 229 E C -0.021 176.586 176.600 0.011 0.000 1.046 229 E CA -0.164 56.240 56.400 0.007 0.000 0.908 229 E CB 0.878 30.581 29.700 0.006 0.000 0.963 229 E HN 0.264 nan 8.360 nan 0.000 0.431 230 E N 2.534 122.739 120.200 0.009 0.000 2.415 230 E HA -0.016 4.350 4.350 0.027 0.000 0.263 230 E C -0.494 176.097 176.600 -0.016 0.000 0.995 230 E CA -0.214 56.188 56.400 0.003 0.000 0.915 230 E CB 0.462 30.165 29.700 0.005 0.000 0.951 230 E HN 0.335 nan 8.360 nan 0.000 0.449 231 I N 4.662 125.205 120.570 -0.045 0.000 2.533 231 I HA -0.022 4.164 4.170 0.027 0.000 0.284 231 I C 0.269 176.279 176.117 -0.177 0.000 1.109 231 I CA 0.764 61.984 61.300 -0.133 0.000 1.412 231 I CB 0.446 38.320 38.000 -0.209 0.000 1.396 231 I HN 0.534 nan 8.210 nan 0.000 0.543 232 E N 6.059 126.174 120.200 -0.142 0.000 2.795 232 E HA 0.251 4.617 4.350 0.027 0.000 0.226 232 E C -0.867 175.763 176.600 0.049 0.000 1.088 232 E CA -0.594 55.785 56.400 -0.035 0.000 0.812 232 E CB 0.676 30.407 29.700 0.052 0.000 1.328 232 E HN 0.498 nan 8.360 nan 0.000 0.410 233 H N 1.687 120.847 119.070 0.149 0.000 2.690 233 H HA 0.327 4.899 4.556 0.027 0.000 0.365 233 H C 0.313 175.671 175.328 0.050 0.000 1.142 233 H CA 0.086 56.209 56.048 0.124 0.000 1.417 233 H CB 0.743 30.574 29.762 0.114 0.000 1.446 233 H HN 0.181 nan 8.280 nan 0.000 0.599 234 R N 2.017 122.523 120.500 0.010 0.000 2.574 234 R HA 0.308 4.664 4.340 0.027 0.000 0.288 234 R C -1.125 174.802 176.300 -0.621 0.000 1.004 234 R CA -0.680 55.236 56.100 -0.306 0.000 0.895 234 R CB 1.161 31.150 30.300 -0.517 0.000 1.191 234 R HN 0.378 nan 8.270 nan 0.000 0.444 235 F N 2.636 122.358 119.950 -0.380 0.000 2.469 235 F HA 0.577 5.120 4.527 0.027 0.000 0.332 235 F C -0.150 175.255 175.800 -0.659 0.000 1.103 235 F CA -0.675 57.162 58.000 -0.272 0.000 0.979 235 F CB 1.359 40.305 39.000 -0.090 0.000 1.137 235 F HN 0.281 nan 8.300 nan 0.000 0.463 236 F N 0.555 120.510 119.950 0.009 0.000 2.556 236 F HA 0.617 5.161 4.527 0.029 0.000 0.314 236 F C 0.038 175.668 175.800 -0.283 0.000 1.106 236 F CA -0.851 57.064 58.000 -0.142 0.000 0.911 236 F CB 2.391 41.309 39.000 -0.137 0.000 1.190 236 F HN 0.319 nan 8.300 nan 0.000 0.448 237 T N -0.578 113.883 114.554 -0.155 0.000 2.909 237 T HA 0.370 4.736 4.350 0.027 0.000 0.299 237 T C 0.507 175.103 174.700 -0.174 0.000 1.073 237 T CA -0.243 61.744 62.100 -0.189 0.000 0.999 237 T CB 1.436 70.144 68.868 -0.267 0.000 1.098 237 T HN 0.770 nan 8.240 nan 0.000 0.477 238 T N 0.642 115.110 114.554 -0.143 0.000 3.107 238 T HA 0.377 4.743 4.350 0.027 0.000 0.249 238 T C 1.087 175.821 174.700 0.057 0.000 1.096 238 T CA 0.284 62.272 62.100 -0.187 0.000 1.012 238 T CB 0.011 68.782 68.868 -0.162 0.000 0.977 238 T HN 0.663 nan 8.240 nan 0.000 0.527 239 G N 1.111 109.994 108.800 0.138 0.000 2.890 239 G HA2 0.485 4.461 3.960 0.027 0.000 0.189 239 G HA3 0.485 4.461 3.960 0.027 0.000 0.189 239 G C -0.593 174.449 174.900 0.237 0.000 1.342 239 G CA -0.554 44.663 45.100 0.196 0.000 1.026 239 G HN 0.329 nan 8.290 nan 0.000 0.579 240 S N -0.894 114.889 115.700 0.137 0.000 2.528 240 S HA 0.284 4.770 4.470 0.027 0.000 0.277 240 S C 1.792 176.464 174.600 0.120 0.000 1.297 240 S CA 0.511 58.762 58.200 0.086 0.000 1.052 240 S CB 0.910 64.146 63.200 0.059 0.000 0.917 240 S HN 0.869 nan 8.310 nan 0.000 0.492 241 T N 2.526 117.134 114.554 0.090 0.000 2.904 241 T HA -0.108 4.258 4.350 0.027 0.000 0.267 241 T C 1.653 176.425 174.700 0.121 0.000 1.059 241 T CA 1.214 63.372 62.100 0.097 0.000 1.137 241 T CB -0.400 68.503 68.868 0.059 0.000 0.879 241 T HN 0.600 nan 8.240 nan 0.000 0.467 242 Q N 0.800 120.648 119.800 0.080 0.000 2.046 242 Q HA 0.056 4.412 4.340 0.027 0.000 0.200 242 Q C 2.098 178.145 176.000 0.077 0.000 0.975 242 Q CA 1.245 57.086 55.803 0.063 0.000 0.836 242 Q CB -0.740 28.018 28.738 0.034 0.000 0.896 242 Q HN 0.563 nan 8.270 nan 0.000 0.428 243 I N -0.119 120.505 120.570 0.090 0.000 2.315 243 I HA -0.133 4.053 4.170 0.027 0.000 0.248 243 I C 1.861 178.041 176.117 0.104 0.000 1.117 243 I CA 1.030 62.379 61.300 0.082 0.000 1.404 243 I CB -0.644 37.404 38.000 0.080 0.000 1.071 243 I HN 0.332 nan 8.210 nan 0.000 0.419 244 F N 1.558 121.515 119.950 0.011 0.000 2.091 244 F HA -0.291 4.251 4.527 0.026 0.000 0.299 244 F C 2.467 178.229 175.800 -0.063 0.000 1.103 244 F CA 2.145 60.138 58.000 -0.012 0.000 1.228 244 F CB -0.311 38.695 39.000 0.011 0.000 0.984 244 F HN -0.018 nan 8.300 nan 0.000 0.477 245 K N -0.123 120.391 120.400 0.189 0.000 2.097 245 K HA -0.193 4.143 4.320 0.027 0.000 0.206 245 K C 1.710 178.279 176.600 -0.052 0.000 1.049 245 K CA 1.632 57.945 56.287 0.044 0.000 0.933 245 K CB -0.326 32.204 32.500 0.050 0.000 0.717 245 K HN 0.274 nan 8.250 nan 0.000 0.442 246 D N 0.723 121.109 120.400 -0.024 0.000 2.144 246 D HA -0.131 4.525 4.640 0.027 0.000 0.199 246 D C 1.840 178.117 176.300 -0.038 0.000 0.984 246 D CA 1.078 55.062 54.000 -0.027 0.000 0.834 246 D CB -0.075 40.719 40.800 -0.009 0.000 0.955 246 D HN 0.203 nan 8.370 nan 0.000 0.465 247 I N 0.750 121.273 120.570 -0.079 0.000 2.277 247 I HA -0.140 4.046 4.170 0.027 0.000 0.243 247 I C 2.448 178.475 176.117 -0.151 0.000 1.094 247 I CA 0.779 62.043 61.300 -0.060 0.000 1.393 247 I CB -0.153 37.777 38.000 -0.116 0.000 1.078 247 I HN -0.101 nan 8.210 nan 0.000 0.417 248 A N 0.864 123.469 122.820 -0.358 0.000 1.902 248 A HA -0.213 4.123 4.320 0.027 0.000 0.217 248 A C 2.285 179.739 177.584 -0.216 0.000 1.181 248 A CA 1.607 53.404 52.037 -0.401 0.000 0.623 248 A CB -0.451 18.142 19.000 -0.677 0.000 0.818 248 A HN 0.301 nan 8.150 nan 0.000 0.443 249 K N -0.700 119.601 120.400 -0.165 0.000 2.148 249 K HA -0.162 4.174 4.320 0.027 0.000 0.204 249 K C 1.717 178.286 176.600 -0.053 0.000 1.050 249 K CA 1.375 57.599 56.287 -0.105 0.000 0.942 249 K CB -0.165 32.287 32.500 -0.079 0.000 0.724 249 K HN 0.583 nan 8.250 nan 0.000 0.446 250 D N 0.273 120.672 120.400 -0.003 0.000 2.084 250 D HA -0.198 4.458 4.640 0.027 0.000 0.196 250 D C 1.565 177.919 176.300 0.089 0.000 0.985 250 D CA 0.942 54.979 54.000 0.061 0.000 0.826 250 D CB -0.024 40.865 40.800 0.149 0.000 0.978 250 D HN 0.313 nan 8.370 nan 0.000 0.456 251 W N 0.571 121.804 121.300 -0.111 0.000 2.409 251 W HA -0.048 4.628 4.660 0.027 0.000 0.299 251 W C 1.451 177.885 176.519 -0.142 0.000 1.203 251 W CA 0.655 57.915 57.345 -0.141 0.000 1.298 251 W CB -0.023 29.301 29.460 -0.225 0.000 1.127 251 W HN 0.048 nan 8.180 nan 0.000 0.528 252 L N 0.705 121.844 121.223 -0.140 0.000 2.416 252 L HA -0.031 4.325 4.340 0.027 0.000 0.216 252 L C 0.906 177.668 176.870 -0.179 0.000 1.098 252 L CA 0.525 55.236 54.840 -0.213 0.000 0.840 252 L CB -0.933 41.033 42.059 -0.154 0.000 0.981 252 L HN 0.074 nan 8.230 nan 0.000 0.462 259 V N 3.899 123.822 119.914 0.015 0.000 2.525 259 V HA 0.675 4.811 4.120 0.027 0.000 0.299 259 V C -0.154 175.903 176.094 -0.062 0.000 1.034 259 V CA -0.789 61.491 62.300 -0.034 0.000 0.863 259 V CB 1.797 33.623 31.823 0.006 0.000 0.999 259 V HN 0.941 nan 8.190 nan 0.000 0.423 260 E N 3.000 123.128 120.200 -0.120 0.000 2.336 260 E HA 0.603 4.969 4.350 0.027 0.000 0.267 260 E C -1.195 175.438 176.600 0.056 0.000 0.906 260 E CA -0.955 55.444 56.400 -0.003 0.000 0.781 260 E CB 2.412 32.133 29.700 0.034 0.000 1.261 260 E HN 0.739 nan 8.360 nan 0.000 0.436 261 H N 1.639 120.716 119.070 0.012 0.000 2.502 261 H HA 0.524 5.096 4.556 0.028 0.000 0.327 261 H C -0.403 174.944 175.328 0.033 0.000 1.099 261 H CA -0.420 55.631 56.048 0.005 0.000 1.323 261 H CB 0.854 30.616 29.762 0.000 0.000 1.450 261 H HN 0.589 nan 8.280 nan 0.000 0.502 262 I N 0.875 121.097 120.570 -0.580 0.000 3.042 262 I HA 0.519 4.705 4.170 0.027 0.000 0.310 262 I C -1.304 174.451 176.117 -0.603 0.000 1.117 262 I CA -1.301 59.732 61.300 -0.445 0.000 1.003 262 I CB 2.253 40.013 38.000 -0.400 0.000 1.228 262 I HN 0.486 nan 8.210 nan 0.000 0.443 263 K N 3.579 123.794 120.400 -0.309 0.000 2.244 263 K HA 0.704 5.040 4.320 0.027 0.000 0.260 263 K C -1.612 174.880 176.600 -0.181 0.000 0.951 263 K CA -0.617 55.544 56.287 -0.210 0.000 0.826 263 K CB 1.490 33.948 32.500 -0.070 0.000 1.108 263 K HN 0.715 nan 8.250 nan 0.000 0.433 264 L N 2.257 123.369 121.223 -0.185 0.000 2.304 264 L HA 0.664 5.020 4.340 0.027 0.000 0.268 264 L C 0.482 177.291 176.870 -0.101 0.000 1.010 264 L CA -0.498 54.260 54.840 -0.138 0.000 0.813 264 L CB 1.762 43.715 42.059 -0.178 0.000 1.315 264 L HN 0.991 nan 8.230 nan 0.000 0.445 265 G N 0.000 108.764 108.800 -0.059 0.000 5.446 265 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 265 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 265 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925