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 2fds_1_B DATA FIRST_RESID 1 DATA SEQUENCE HFKTKLKNRR NEVNTCLCIG LDPDEDDIKN FMRNEEKNGY KNVKNNMNSN DATA SEQUENCE NNRIENVIKI GKEILLTDEE NIENLSEEDK FFYFFNHFCF YIINNTKEYA DATA SEQUENCE LIYKMNFAFY IPYGSVGINA LKNVFDYLNS MNIPTMLDMK INDIGNTVKN DATA SEQUENCE YRKFIFEYLK SDSCTINVYM GTSMLKDICF DYEKNKYYSA YVLIKTTNKD DATA SEQUENCE SFIFQNELSI NDKQAYIVMA EETQKMATDL KIDQNNEFIG FVVGSNAFEE DATA SEQUENCE MKIIRNKFPD SYILSPGIXX XXXDLYKTLK NGYNKDYEKL LINVGRAITK DATA SEQUENCE SPNPKKSSES YYNQIIQIFK DIEN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.436 175.328 0.180 0.000 0.993 1 H CA 0.000 56.108 56.048 0.100 0.000 1.023 1 H CB 0.000 29.787 29.762 0.042 0.000 1.292 2 F N 2.079 122.115 119.950 0.144 0.000 2.186 2 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 2 F C 1.985 177.882 175.800 0.162 0.000 1.090 2 F CA 1.182 59.251 58.000 0.115 0.000 1.307 2 F CB 0.173 39.193 39.000 0.032 0.000 1.019 2 F HN 0.430 nan 8.300 nan 0.000 0.489 3 K N -0.438 120.020 120.400 0.097 0.000 2.063 3 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 3 K C 1.845 178.458 176.600 0.022 0.000 1.048 3 K CA 2.046 58.352 56.287 0.031 0.000 0.928 3 K CB -0.450 32.106 32.500 0.094 0.000 0.713 3 K HN 0.235 nan 8.250 nan 0.000 0.442 4 T N 0.930 115.525 114.554 0.068 0.000 2.812 4 T HA -0.113 4.237 4.350 -0.001 0.000 0.264 4 T C 1.779 176.505 174.700 0.043 0.000 1.042 4 T CA 1.097 63.231 62.100 0.057 0.000 1.140 4 T CB -0.008 68.909 68.868 0.082 0.000 0.870 4 T HN 0.246 nan 8.240 nan 0.000 0.445 5 K N 0.449 120.893 120.400 0.074 0.000 2.026 5 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 5 K C 2.202 178.819 176.600 0.027 0.000 1.048 5 K CA 1.022 57.368 56.287 0.098 0.000 0.929 5 K CB -0.277 32.371 32.500 0.246 0.000 0.713 5 K HN 0.108 nan 8.250 nan 0.000 0.439 6 L N 1.909 123.049 121.223 -0.139 0.000 2.046 6 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 6 L C 2.307 179.150 176.870 -0.046 0.000 1.077 6 L CA 1.781 56.514 54.840 -0.178 0.000 0.747 6 L CB -0.560 41.230 42.059 -0.448 0.000 0.896 6 L HN 0.148 nan 8.230 nan 0.000 0.432 7 K N -0.756 119.624 120.400 -0.033 0.000 2.020 7 K HA -0.230 4.090 4.320 -0.001 0.000 0.212 7 K C 1.941 178.536 176.600 -0.009 0.000 1.050 7 K CA 1.847 58.121 56.287 -0.021 0.000 0.929 7 K CB -0.092 32.399 32.500 -0.016 0.000 0.714 7 K HN 0.349 nan 8.250 nan 0.000 0.443 8 N N 0.635 119.339 118.700 0.007 0.000 2.120 8 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 8 N C 1.834 177.362 175.510 0.030 0.000 1.024 8 N CA 1.137 54.197 53.050 0.017 0.000 0.852 8 N CB -0.319 38.183 38.487 0.026 0.000 1.003 8 N HN 0.169 nan 8.380 nan 0.000 0.424 9 R N 1.673 122.199 120.500 0.044 0.000 2.081 9 R HA 0.023 4.363 4.340 -0.001 0.000 0.235 9 R C 2.069 178.410 176.300 0.069 0.000 1.131 9 R CA 1.095 57.234 56.100 0.064 0.000 0.960 9 R CB -0.336 30.017 30.300 0.089 0.000 0.856 9 R HN 0.096 nan 8.270 nan 0.000 0.436 10 R N 0.422 120.955 120.500 0.056 0.000 2.152 10 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 10 R C 0.832 177.161 176.300 0.050 0.000 1.117 10 R CA 1.657 57.797 56.100 0.066 0.000 0.981 10 R CB -0.482 29.837 30.300 0.030 0.000 0.870 10 R HN 0.298 nan 8.270 nan 0.000 0.451 11 N N 1.083 119.795 118.700 0.019 0.000 2.216 11 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 11 N C 1.602 177.138 175.510 0.044 0.000 1.017 11 N CA 1.207 54.264 53.050 0.011 0.000 0.861 11 N CB -0.176 38.306 38.487 -0.008 0.000 0.986 11 N HN 0.485 nan 8.380 nan 0.000 0.428 12 E N 0.626 120.858 120.200 0.053 0.000 2.046 12 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 12 E C 1.538 178.190 176.600 0.086 0.000 0.982 12 E CA 1.104 57.538 56.400 0.056 0.000 0.800 12 E CB 0.305 30.032 29.700 0.043 0.000 0.756 12 E HN 0.203 nan 8.360 nan 0.000 0.449 13 V N -1.745 118.242 119.914 0.121 0.000 3.590 13 V HA 0.117 4.237 4.120 -0.001 0.000 0.265 13 V C 0.848 177.142 176.094 0.333 0.000 1.239 13 V CA 0.714 63.129 62.300 0.193 0.000 1.117 13 V CB -0.488 31.440 31.823 0.174 0.000 0.818 13 V HN 0.494 nan 8.190 nan 0.000 0.451 14 N N 0.226 119.077 118.700 0.251 0.000 2.740 14 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 14 N C -0.059 175.627 175.510 0.292 0.000 1.062 14 N CA 0.930 54.139 53.050 0.265 0.000 0.704 14 N CB -0.853 37.786 38.487 0.253 0.000 0.968 14 N HN 0.780 nan 8.380 nan 0.000 0.547 15 T N -1.457 113.286 114.554 0.316 0.000 2.769 15 T HA 0.417 4.766 4.350 -0.001 0.000 0.306 15 T C 0.661 175.516 174.700 0.259 0.000 1.400 15 T CA -0.001 62.249 62.100 0.250 0.000 1.007 15 T CB 0.843 69.861 68.868 0.249 0.000 1.392 15 T HN 0.338 nan 8.240 nan 0.000 0.500 16 C N 2.323 121.744 119.300 0.202 0.000 3.000 16 C HA 0.650 5.110 4.460 -0.001 0.000 0.286 16 C C 0.531 175.578 174.990 0.095 0.000 1.343 16 C CA -0.666 58.451 59.018 0.164 0.000 1.742 16 C CB -1.875 25.974 27.740 0.183 0.000 2.200 16 C HN 0.661 nan 8.230 nan 0.000 0.621 17 L N 2.365 123.646 121.223 0.097 0.000 2.477 17 L HA 0.330 4.669 4.340 -0.001 0.000 0.272 17 L C 0.113 176.976 176.870 -0.011 0.000 1.157 17 L CA 0.001 54.868 54.840 0.045 0.000 0.889 17 L CB 0.033 42.155 42.059 0.105 0.000 1.158 17 L HN 0.604 nan 8.230 nan 0.000 0.473 18 C N 7.361 126.626 119.300 -0.059 0.000 2.264 18 C HA 0.506 4.965 4.460 -0.001 0.000 0.324 18 C C 0.193 175.077 174.990 -0.177 0.000 1.267 18 C CA -1.060 57.897 59.018 -0.102 0.000 1.618 18 C CB -0.936 26.771 27.740 -0.055 0.000 2.278 18 C HN 0.704 nan 8.230 nan 0.000 0.499 19 I N 6.226 126.603 120.570 -0.321 0.000 2.325 19 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 19 I C 1.197 177.223 176.117 -0.151 0.000 1.019 19 I CA 0.269 61.379 61.300 -0.316 0.000 1.302 19 I CB 0.862 38.563 38.000 -0.498 0.000 1.401 19 I HN 0.884 nan 8.210 nan 0.000 0.485 20 G N 6.963 115.708 108.800 -0.092 0.000 2.333 20 G HA2 0.432 4.391 3.960 -0.001 0.000 0.290 20 G HA3 0.432 4.391 3.960 -0.001 0.000 0.290 20 G C -0.790 174.099 174.900 -0.017 0.000 1.150 20 G CA -0.326 44.752 45.100 -0.036 0.000 0.895 20 G HN 0.441 nan 8.290 nan 0.000 0.444 21 L N 2.576 123.825 121.223 0.044 0.000 2.387 21 L HA 0.488 4.828 4.340 -0.001 0.000 0.259 21 L C -1.018 175.860 176.870 0.013 0.000 1.050 21 L CA -0.858 54.006 54.840 0.041 0.000 0.922 21 L CB 1.179 43.299 42.059 0.101 0.000 1.280 21 L HN 0.285 nan 8.230 nan 0.000 0.449 22 D N 5.820 126.071 120.400 -0.249 0.000 2.517 22 D HA 0.318 4.957 4.640 -0.001 0.000 0.301 22 D C -2.570 173.318 176.300 -0.687 0.000 1.202 22 D CA -1.152 52.388 54.000 -0.767 0.000 0.910 22 D CB 0.998 40.917 40.800 -1.469 0.000 1.021 22 D HN 0.318 nan 8.370 nan 0.000 0.499 23 P HA 0.135 nan 4.420 nan 0.000 0.276 23 P C -0.351 176.873 177.300 -0.126 0.000 1.235 23 P CA -0.237 62.673 63.100 -0.317 0.000 0.772 23 P CB 1.286 32.614 31.700 -0.620 0.000 0.871 24 D N 0.407 120.762 120.400 -0.074 0.000 2.506 24 D HA 0.174 4.814 4.640 -0.001 0.000 0.254 24 D C 0.961 177.304 176.300 0.072 0.000 1.089 24 D CA -0.815 53.279 54.000 0.157 0.000 1.050 24 D CB 0.524 41.460 40.800 0.227 0.000 1.221 24 D HN 0.221 nan 8.370 nan 0.000 0.589 25 E N -0.712 119.605 120.200 0.195 0.000 2.130 25 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 25 E C 0.973 177.602 176.600 0.048 0.000 0.998 25 E CA 1.655 58.163 56.400 0.179 0.000 0.806 25 E CB -0.031 29.780 29.700 0.185 0.000 0.738 25 E HN 0.622 nan 8.360 nan 0.000 0.459 26 D N 0.665 121.069 120.400 0.007 0.000 2.104 26 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 26 D C 1.508 177.734 176.300 -0.122 0.000 0.994 26 D CA 1.565 55.544 54.000 -0.035 0.000 0.830 26 D CB -0.004 40.786 40.800 -0.016 0.000 0.959 26 D HN 0.034 nan 8.370 nan 0.000 0.452 27 D N -0.233 120.023 120.400 -0.239 0.000 2.104 27 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 27 D C 2.281 178.205 176.300 -0.628 0.000 0.994 27 D CA 0.899 54.579 54.000 -0.534 0.000 0.830 27 D CB -0.262 39.972 40.800 -0.943 0.000 0.959 27 D HN 0.414 nan 8.370 nan 0.000 0.452 28 I N 0.787 121.058 120.570 -0.498 0.000 2.286 28 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 28 I C 2.463 178.526 176.117 -0.089 0.000 1.104 28 I CA 0.781 61.895 61.300 -0.309 0.000 1.397 28 I CB -0.173 37.673 38.000 -0.256 0.000 1.072 28 I HN -0.080 nan 8.210 nan 0.000 0.417 29 K N 1.309 121.674 120.400 -0.058 0.000 2.009 29 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 29 K C 2.012 178.548 176.600 -0.107 0.000 1.049 29 K CA 1.993 58.246 56.287 -0.057 0.000 0.929 29 K CB -0.088 32.398 32.500 -0.023 0.000 0.714 29 K HN 0.218 nan 8.250 nan 0.000 0.440 30 N N 0.354 119.000 118.700 -0.089 0.000 2.043 30 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 30 N C 1.656 177.122 175.510 -0.073 0.000 1.037 30 N CA 1.347 54.353 53.050 -0.073 0.000 0.851 30 N CB -0.610 37.857 38.487 -0.033 0.000 1.027 30 N HN 0.199 nan 8.380 nan 0.000 0.422 31 F N 1.716 121.558 119.950 -0.179 0.000 2.091 31 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 31 F C 2.536 178.196 175.800 -0.233 0.000 1.103 31 F CA 1.403 59.333 58.000 -0.117 0.000 1.228 31 F CB -0.440 38.578 39.000 0.029 0.000 0.984 31 F HN -0.008 nan 8.300 nan 0.000 0.477 32 M N 0.175 119.535 119.600 -0.400 0.000 2.065 32 M HA -0.260 4.219 4.480 -0.001 0.000 0.259 32 M C 2.589 178.482 176.300 -0.679 0.000 1.069 32 M CA 2.204 56.914 55.300 -0.984 0.000 1.110 32 M CB -0.501 31.470 32.600 -1.049 0.000 1.328 32 M HN 0.238 nan 8.290 nan 0.000 0.405 33 R N 0.274 120.527 120.500 -0.412 0.000 2.094 33 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 33 R C 1.704 177.813 176.300 -0.319 0.000 1.137 33 R CA 2.440 58.361 56.100 -0.297 0.000 0.943 33 R CB -0.588 29.599 30.300 -0.188 0.000 0.850 33 R HN 0.480 nan 8.270 nan 0.000 0.433 34 N N 0.586 119.092 118.700 -0.322 0.000 2.069 34 N HA -0.155 4.585 4.740 -0.001 0.000 0.191 34 N C 1.643 176.897 175.510 -0.426 0.000 1.031 34 N CA 1.401 54.267 53.050 -0.308 0.000 0.852 34 N CB -0.319 38.016 38.487 -0.254 0.000 1.018 34 N HN 0.324 nan 8.380 nan 0.000 0.423 35 E N 1.159 120.979 120.200 -0.633 0.000 2.077 35 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 35 E C 1.575 177.638 176.600 -0.895 0.000 0.989 35 E CA 0.695 56.638 56.400 -0.763 0.000 0.800 35 E CB -0.266 28.941 29.700 -0.823 0.000 0.746 35 E HN 0.550 nan 8.360 nan 0.000 0.452 36 E N 0.350 120.108 120.200 -0.736 0.000 2.401 36 E HA -0.154 4.196 4.350 -0.001 0.000 0.199 36 E C 1.868 178.285 176.600 -0.305 0.000 1.023 36 E CA 0.763 56.844 56.400 -0.532 0.000 0.859 36 E CB 0.077 29.596 29.700 -0.301 0.000 0.780 36 E HN 0.058 nan 8.360 nan 0.000 0.523 37 K N 0.629 120.854 120.400 -0.291 0.000 2.435 37 K HA -0.006 4.314 4.320 -0.001 0.000 0.199 37 K C 0.958 177.473 176.600 -0.142 0.000 1.153 37 K CA 0.387 56.570 56.287 -0.174 0.000 0.974 37 K CB 0.524 32.932 32.500 -0.154 0.000 0.997 37 K HN 0.018 nan 8.250 nan 0.000 0.547 38 N N -0.065 118.525 118.700 -0.184 0.000 2.279 38 N HA 0.110 4.849 4.740 -0.001 0.000 0.226 38 N C 0.359 175.819 175.510 -0.083 0.000 1.126 38 N CA 0.471 53.447 53.050 -0.123 0.000 0.846 38 N CB 0.728 39.134 38.487 -0.136 0.000 1.050 38 N HN 0.209 nan 8.380 nan 0.000 0.502 39 G N 0.286 109.045 108.800 -0.068 0.000 2.246 39 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.273 39 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.273 39 G C -0.244 174.743 174.900 0.146 0.000 1.055 39 G CA 0.090 45.221 45.100 0.052 0.000 0.851 39 G HN 0.407 nan 8.290 nan 0.000 0.500 40 Y N -2.075 118.193 120.300 -0.052 0.000 3.491 40 Y HA -0.357 4.193 4.550 -0.001 0.000 0.215 40 Y C 2.211 178.078 175.900 -0.054 0.000 1.219 40 Y CA 1.909 59.976 58.100 -0.055 0.000 1.485 40 Y CB -1.730 36.724 38.460 -0.009 0.000 1.450 40 Y HN 0.771 nan 8.280 nan 0.000 0.603 41 K N -0.779 119.627 120.400 0.010 0.000 2.063 41 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 41 K C 1.430 178.059 176.600 0.049 0.000 1.048 41 K CA 1.925 58.229 56.287 0.028 0.000 0.928 41 K CB -0.207 32.297 32.500 0.007 0.000 0.713 41 K HN 0.374 nan 8.250 nan 0.000 0.442 42 N N 1.117 119.817 118.700 0.001 0.000 2.207 42 N HA -0.076 4.664 4.740 -0.001 0.000 0.182 42 N C 2.082 177.699 175.510 0.179 0.000 1.020 42 N CA 1.254 54.356 53.050 0.086 0.000 0.858 42 N CB -0.342 38.092 38.487 -0.088 0.000 0.991 42 N HN 0.030 nan 8.380 nan 0.000 0.427 43 V N 2.098 122.094 119.914 0.137 0.000 2.282 43 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 43 V C 2.250 178.382 176.094 0.064 0.000 1.057 43 V CA 1.642 63.972 62.300 0.050 0.000 1.032 43 V CB -0.444 31.371 31.823 -0.013 0.000 0.645 43 V HN 0.295 nan 8.190 nan 0.000 0.447 44 K N 0.043 120.498 120.400 0.093 0.000 2.057 44 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 44 K C 2.078 178.733 176.600 0.091 0.000 1.049 44 K CA 1.821 58.156 56.287 0.080 0.000 0.931 44 K CB -0.332 32.215 32.500 0.078 0.000 0.714 44 K HN 0.473 nan 8.250 nan 0.000 0.440 45 N N 1.163 119.930 118.700 0.112 0.000 2.120 45 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 45 N C 1.396 176.988 175.510 0.136 0.000 1.024 45 N CA 1.439 54.562 53.050 0.121 0.000 0.852 45 N CB -0.058 38.517 38.487 0.146 0.000 1.003 45 N HN 0.115 nan 8.380 nan 0.000 0.424 46 N N -0.127 118.682 118.700 0.181 0.000 2.205 46 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 46 N C 1.392 176.992 175.510 0.149 0.000 1.015 46 N CA 1.138 54.309 53.050 0.202 0.000 0.862 46 N CB -0.168 38.533 38.487 0.356 0.000 0.986 46 N HN 0.503 nan 8.380 nan 0.000 0.429 47 M N -0.492 119.187 119.600 0.132 0.000 2.357 47 M HA 0.088 4.568 4.480 -0.001 0.000 0.266 47 M C 0.106 176.446 176.300 0.067 0.000 1.095 47 M CA 0.879 56.239 55.300 0.101 0.000 1.156 47 M CB -0.038 32.618 32.600 0.093 0.000 1.365 47 M HN 0.019 nan 8.290 nan 0.000 0.447 48 N N -0.088 118.650 118.700 0.063 0.000 2.291 48 N HA 0.202 4.942 4.740 -0.001 0.000 0.244 48 N C 0.381 175.914 175.510 0.040 0.000 1.216 48 N CA 0.082 53.160 53.050 0.046 0.000 0.879 48 N CB 1.012 39.525 38.487 0.043 0.000 1.167 48 N HN 0.074 nan 8.380 nan 0.000 0.515 49 S N 0.849 116.574 115.700 0.043 0.000 2.860 49 S HA 0.145 4.614 4.470 -0.001 0.000 0.181 49 S C 0.558 175.167 174.600 0.015 0.000 0.763 49 S CA 0.038 58.259 58.200 0.034 0.000 0.829 49 S CB 0.509 63.738 63.200 0.048 0.000 0.793 49 S HN 0.234 nan 8.310 nan 0.000 0.614 50 N N 1.027 119.730 118.700 0.005 0.000 3.031 50 N HA -0.142 4.597 4.740 -0.001 0.000 0.232 50 N C -0.245 175.257 175.510 -0.012 0.000 0.958 50 N CA 0.811 53.865 53.050 0.007 0.000 0.964 50 N CB -1.943 36.573 38.487 0.048 0.000 1.086 50 N HN 0.566 nan 8.380 nan 0.000 0.558 51 N N -0.682 118.005 118.700 -0.020 0.000 2.895 51 N HA -0.309 4.430 4.740 -0.001 0.000 0.237 51 N C -0.768 174.726 175.510 -0.027 0.000 0.934 51 N CA 1.169 54.198 53.050 -0.034 0.000 0.984 51 N CB -1.235 37.213 38.487 -0.066 0.000 1.089 51 N HN 0.709 nan 8.380 nan 0.000 0.604 52 N N -0.852 117.841 118.700 -0.012 0.000 2.735 52 N HA -0.215 4.525 4.740 -0.001 0.000 0.248 52 N C 0.839 176.334 175.510 -0.025 0.000 1.083 52 N CA 1.021 54.067 53.050 -0.006 0.000 0.703 52 N CB -0.879 37.607 38.487 -0.002 0.000 1.005 52 N HN 0.456 nan 8.380 nan 0.000 0.550 53 R N 0.494 120.968 120.500 -0.043 0.000 2.094 53 R HA -0.101 4.238 4.340 -0.001 0.000 0.239 53 R C 1.890 178.157 176.300 -0.054 0.000 1.137 53 R CA 1.999 58.045 56.100 -0.090 0.000 0.943 53 R CB -0.209 29.981 30.300 -0.184 0.000 0.850 53 R HN 0.435 nan 8.270 nan 0.000 0.433 54 I N 0.478 121.029 120.570 -0.032 0.000 2.091 54 I HA -0.341 3.828 4.170 -0.001 0.000 0.239 54 I C 2.569 178.673 176.117 -0.021 0.000 1.061 54 I CA 1.544 62.797 61.300 -0.079 0.000 1.317 54 I CB -0.450 37.491 38.000 -0.099 0.000 1.031 54 I HN 0.336 nan 8.210 nan 0.000 0.401 55 E N 0.745 120.944 120.200 -0.000 0.000 2.153 55 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 55 E C 1.803 178.405 176.600 0.003 0.000 0.988 55 E CA 1.013 57.420 56.400 0.013 0.000 0.811 55 E CB 0.017 29.728 29.700 0.019 0.000 0.746 55 E HN 0.510 nan 8.360 nan 0.000 0.466 56 N N -0.371 118.320 118.700 -0.015 0.000 2.333 56 N HA -0.073 4.667 4.740 -0.001 0.000 0.178 56 N C 1.686 177.181 175.510 -0.025 0.000 1.018 56 N CA 0.736 53.772 53.050 -0.022 0.000 0.882 56 N CB 0.571 39.035 38.487 -0.037 0.000 0.984 56 N HN 0.059 nan 8.380 nan 0.000 0.434 57 V N 0.929 120.825 119.914 -0.031 0.000 3.048 57 V HA 0.149 4.268 4.120 -0.001 0.000 0.241 57 V C 0.775 176.875 176.094 0.010 0.000 1.129 57 V CA 0.275 62.558 62.300 -0.029 0.000 1.128 57 V CB 0.645 32.425 31.823 -0.071 0.000 0.849 57 V HN 0.057 nan 8.190 nan 0.000 0.475 58 I N 1.579 122.165 120.570 0.027 0.000 2.471 58 I HA 0.185 4.355 4.170 -0.001 0.000 0.286 58 I C 0.994 177.157 176.117 0.076 0.000 1.079 58 I CA 0.654 61.996 61.300 0.071 0.000 1.398 58 I CB 0.810 38.866 38.000 0.092 0.000 1.403 58 I HN 0.256 nan 8.210 nan 0.000 0.530 59 K N 5.580 126.032 120.400 0.087 0.000 2.373 59 K HA 0.402 4.721 4.320 -0.001 0.000 0.200 59 K C -0.035 176.625 176.600 0.100 0.000 1.054 59 K CA 0.292 56.625 56.287 0.077 0.000 1.065 59 K CB 0.860 33.394 32.500 0.056 0.000 0.886 59 K HN 0.449 nan 8.250 nan 0.000 0.546 60 I N 0.617 121.276 120.570 0.147 0.000 2.439 60 I HA 0.215 4.385 4.170 -0.001 0.000 0.285 60 I C 0.440 176.695 176.117 0.231 0.000 1.021 60 I CA -0.507 60.891 61.300 0.163 0.000 1.091 60 I CB 1.934 40.058 38.000 0.206 0.000 1.242 60 I HN 0.242 nan 8.210 nan 0.000 0.439 61 G N 4.741 113.608 108.800 0.111 0.000 2.160 61 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.251 61 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.251 61 G C 1.116 176.164 174.900 0.246 0.000 1.008 61 G CA 0.692 45.865 45.100 0.123 0.000 0.724 61 G HN 0.758 nan 8.290 nan 0.000 0.514 62 K N -0.136 120.368 120.400 0.173 0.000 2.044 62 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 62 K C 2.166 178.854 176.600 0.147 0.000 1.049 62 K CA 1.765 58.142 56.287 0.150 0.000 0.927 62 K CB -0.123 32.437 32.500 0.100 0.000 0.713 62 K HN 0.419 nan 8.250 nan 0.000 0.443 63 E N 0.591 120.863 120.200 0.120 0.000 2.150 63 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 63 E C 2.088 178.778 176.600 0.150 0.000 0.985 63 E CA 0.806 57.273 56.400 0.110 0.000 0.814 63 E CB -0.170 29.573 29.700 0.073 0.000 0.752 63 E HN 0.432 nan 8.360 nan 0.000 0.466 64 I N 0.994 121.673 120.570 0.183 0.000 2.163 64 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 64 I C 2.394 178.754 176.117 0.405 0.000 1.085 64 I CA 1.067 62.527 61.300 0.266 0.000 1.347 64 I CB -0.327 37.858 38.000 0.308 0.000 1.044 64 I HN 0.049 nan 8.210 nan 0.000 0.408 65 L N 0.070 121.500 121.223 0.345 0.000 2.191 65 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 65 L C 2.122 179.210 176.870 0.363 0.000 1.103 65 L CA 1.069 56.066 54.840 0.261 0.000 0.769 65 L CB -0.394 41.701 42.059 0.061 0.000 0.908 65 L HN 0.331 nan 8.230 nan 0.000 0.438 66 L N -1.185 120.197 121.223 0.265 0.000 2.592 66 L HA 0.078 4.417 4.340 -0.001 0.000 0.227 66 L C 0.738 177.712 176.870 0.173 0.000 1.127 66 L CA -0.303 54.656 54.840 0.198 0.000 0.884 66 L CB -0.398 41.737 42.059 0.127 0.000 1.065 66 L HN 0.066 nan 8.230 nan 0.000 0.457 67 T N 1.353 116.033 114.554 0.209 0.000 2.867 67 T HA -0.090 4.260 4.350 -0.001 0.000 0.290 67 T C 0.196 174.908 174.700 0.020 0.000 1.025 67 T CA 0.160 62.315 62.100 0.091 0.000 1.146 67 T CB 0.040 68.923 68.868 0.026 0.000 1.024 67 T HN 0.108 nan 8.240 nan 0.000 0.519 68 D N 2.557 122.947 120.400 -0.017 0.000 2.423 68 D HA -0.004 4.636 4.640 -0.001 0.000 0.238 68 D C 1.307 177.529 176.300 -0.129 0.000 1.142 68 D CA -0.129 53.838 54.000 -0.054 0.000 0.884 68 D CB 0.599 41.376 40.800 -0.038 0.000 1.199 68 D HN 0.692 nan 8.370 nan 0.000 0.438 69 E N 1.140 121.237 120.200 -0.172 0.000 2.085 69 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 69 E C 1.547 178.014 176.600 -0.221 0.000 0.994 69 E CA 1.062 57.279 56.400 -0.304 0.000 0.801 69 E CB 0.185 29.697 29.700 -0.314 0.000 0.743 69 E HN 0.516 nan 8.360 nan 0.000 0.453 70 E N 0.295 120.421 120.200 -0.124 0.000 2.265 70 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 70 E C 1.085 177.641 176.600 -0.073 0.000 0.996 70 E CA 0.960 57.315 56.400 -0.076 0.000 0.832 70 E CB -0.273 29.399 29.700 -0.046 0.000 0.756 70 E HN 0.272 nan 8.360 nan 0.000 0.491 71 N N 0.585 119.228 118.700 -0.095 0.000 2.353 71 N HA 0.144 4.883 4.740 -0.001 0.000 0.185 71 N C 1.904 177.347 175.510 -0.112 0.000 1.098 71 N CA 0.138 53.140 53.050 -0.080 0.000 0.872 71 N CB 0.123 38.574 38.487 -0.060 0.000 0.970 71 N HN 0.284 nan 8.380 nan 0.000 0.467 72 I N 1.522 121.986 120.570 -0.177 0.000 2.179 72 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 72 I C 1.949 178.023 176.117 -0.071 0.000 1.088 72 I CA 1.138 62.302 61.300 -0.227 0.000 1.357 72 I CB -0.220 37.592 38.000 -0.313 0.000 1.051 72 I HN 0.101 nan 8.210 nan 0.000 0.409 73 E N 0.918 121.106 120.200 -0.020 0.000 2.208 73 E HA -0.264 4.085 4.350 -0.001 0.000 0.202 73 E C 1.240 177.847 176.600 0.012 0.000 1.014 73 E CA 1.499 57.910 56.400 0.018 0.000 0.819 73 E CB -0.257 29.451 29.700 0.014 0.000 0.735 73 E HN 0.526 nan 8.360 nan 0.000 0.469 74 N N -0.236 118.460 118.700 -0.007 0.000 2.280 74 N HA 0.106 4.846 4.740 -0.001 0.000 0.192 74 N C -0.064 175.448 175.510 0.004 0.000 1.109 74 N CA 0.109 53.159 53.050 -0.001 0.000 0.855 74 N CB 0.307 38.789 38.487 -0.008 0.000 0.974 74 N HN 0.030 nan 8.380 nan 0.000 0.482 75 L N 1.187 122.411 121.223 0.001 0.000 2.456 75 L HA 0.112 4.451 4.340 -0.001 0.000 0.272 75 L C 0.980 177.881 176.870 0.051 0.000 1.189 75 L CA -0.464 54.389 54.840 0.022 0.000 0.846 75 L CB 0.370 42.439 42.059 0.016 0.000 1.111 75 L HN 0.161 nan 8.230 nan 0.000 0.475 76 S N 1.515 117.248 115.700 0.054 0.000 2.560 76 S HA -0.020 4.449 4.470 -0.001 0.000 0.276 76 S C 0.997 175.656 174.600 0.097 0.000 1.350 76 S CA -0.558 57.679 58.200 0.062 0.000 1.024 76 S CB 0.760 63.991 63.200 0.051 0.000 0.864 76 S HN 0.616 nan 8.310 nan 0.000 0.536 77 E N 1.025 121.280 120.200 0.091 0.000 2.118 77 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 77 E C 1.884 178.586 176.600 0.169 0.000 0.992 77 E CA 1.589 58.061 56.400 0.119 0.000 0.804 77 E CB -0.387 29.357 29.700 0.074 0.000 0.741 77 E HN 0.939 nan 8.360 nan 0.000 0.458 78 E N 0.747 121.029 120.200 0.137 0.000 2.047 78 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 78 E C 1.393 178.148 176.600 0.260 0.000 0.987 78 E CA 1.206 57.711 56.400 0.176 0.000 0.799 78 E CB 0.129 29.890 29.700 0.102 0.000 0.752 78 E HN 0.062 nan 8.360 nan 0.000 0.449 79 D N 0.409 120.925 120.400 0.194 0.000 2.144 79 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 79 D C 1.781 178.275 176.300 0.323 0.000 0.978 79 D CA 0.847 54.980 54.000 0.223 0.000 0.833 79 D CB -0.133 40.742 40.800 0.126 0.000 0.961 79 D HN 0.136 nan 8.370 nan 0.000 0.470 80 K N -0.414 120.160 120.400 0.290 0.000 2.057 80 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 80 K C 2.108 179.028 176.600 0.534 0.000 1.049 80 K CA 0.694 57.199 56.287 0.364 0.000 0.931 80 K CB -0.243 32.458 32.500 0.336 0.000 0.714 80 K HN 0.094 nan 8.250 nan 0.000 0.440 81 F N 0.358 120.498 119.950 0.317 0.000 2.102 81 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 81 F C 1.949 177.931 175.800 0.302 0.000 1.105 81 F CA 1.392 59.559 58.000 0.278 0.000 1.239 81 F CB -0.297 38.778 39.000 0.125 0.000 0.991 81 F HN 0.050 nan 8.300 nan 0.000 0.474 82 F N -0.288 119.754 119.950 0.153 0.000 2.095 82 F HA -0.281 4.246 4.527 -0.001 0.000 0.298 82 F C 2.296 178.112 175.800 0.027 0.000 1.104 82 F CA 2.041 60.050 58.000 0.015 0.000 1.232 82 F CB -0.981 38.062 39.000 0.071 0.000 0.987 82 F HN 0.145 nan 8.300 nan 0.000 0.475 83 Y N -0.072 120.273 120.300 0.075 0.000 2.053 83 Y HA -0.333 4.217 4.550 -0.001 0.000 0.277 83 Y C 2.049 177.834 175.900 -0.191 0.000 1.159 83 Y CA 2.414 60.456 58.100 -0.096 0.000 1.125 83 Y CB -0.858 37.501 38.460 -0.169 0.000 0.969 83 Y HN 0.096 nan 8.280 nan 0.000 0.492 84 F N -1.920 118.201 119.950 0.285 0.000 2.325 84 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 84 F C 2.070 177.827 175.800 -0.072 0.000 1.090 84 F CA 0.817 58.962 58.000 0.242 0.000 1.392 84 F CB -0.632 38.563 39.000 0.325 0.000 1.053 84 F HN 0.106 nan 8.300 nan 0.000 0.521 85 F N 1.363 121.108 119.950 -0.343 0.000 2.075 85 F HA -0.220 4.307 4.527 -0.001 0.000 0.297 85 F C 2.310 177.779 175.800 -0.553 0.000 1.113 85 F CA 1.743 59.411 58.000 -0.553 0.000 1.218 85 F CB -0.704 37.787 39.000 -0.850 0.000 0.984 85 F HN -0.113 nan 8.300 nan 0.000 0.472 86 N N -0.728 117.698 118.700 -0.457 0.000 2.058 86 N HA -0.221 4.519 4.740 -0.001 0.000 0.191 86 N C 1.891 176.627 175.510 -1.291 0.000 1.037 86 N CA 1.517 53.975 53.050 -0.987 0.000 0.848 86 N CB -0.678 37.096 38.487 -1.188 0.000 1.021 86 N HN 0.406 nan 8.380 nan 0.000 0.422 87 H N -0.128 118.490 119.070 -0.753 0.000 2.421 87 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 87 H C 1.911 176.894 175.328 -0.576 0.000 1.087 87 H CA 0.758 56.522 56.048 -0.473 0.000 1.330 87 H CB -0.436 29.212 29.762 -0.190 0.000 1.388 87 H HN 0.270 nan 8.280 nan 0.000 0.526 88 F N 0.828 120.246 119.950 -0.887 0.000 2.102 88 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 88 F C 2.575 177.998 175.800 -0.627 0.000 1.105 88 F CA 1.289 58.566 58.000 -1.206 0.000 1.239 88 F CB -0.561 37.850 39.000 -0.982 0.000 0.991 88 F HN 0.072 nan 8.300 nan 0.000 0.474 89 C N 0.740 119.649 119.300 -0.651 0.000 2.413 89 C HA -0.210 4.250 4.460 -0.001 0.000 0.276 89 C C 2.694 177.393 174.990 -0.484 0.000 1.236 89 C CA 1.341 60.007 59.018 -0.587 0.000 1.735 89 C CB -1.712 25.756 27.740 -0.454 0.000 2.031 89 C HN 0.563 nan 8.230 nan 0.000 0.474 90 F N -0.620 119.030 119.950 -0.500 0.000 2.134 90 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 90 F C 2.483 178.110 175.800 -0.289 0.000 1.097 90 F CA 1.734 59.406 58.000 -0.547 0.000 1.264 90 F CB -0.793 37.831 39.000 -0.628 0.000 1.001 90 F HN 0.324 nan 8.300 nan 0.000 0.479 91 Y N 1.206 121.385 120.300 -0.201 0.000 2.128 91 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 91 Y C 2.312 178.073 175.900 -0.233 0.000 1.154 91 Y CA 1.367 59.367 58.100 -0.167 0.000 1.149 91 Y CB -0.300 38.038 38.460 -0.203 0.000 0.976 91 Y HN -0.108 nan 8.280 nan 0.000 0.505 92 I N 0.828 120.936 120.570 -0.771 0.000 2.179 92 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 92 I C 2.484 178.390 176.117 -0.351 0.000 1.088 92 I CA 1.584 62.441 61.300 -0.739 0.000 1.357 92 I CB -1.219 36.352 38.000 -0.715 0.000 1.051 92 I HN 0.419 nan 8.210 nan 0.000 0.409 93 I N 0.985 121.388 120.570 -0.278 0.000 2.127 93 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 93 I C 2.222 178.306 176.117 -0.054 0.000 1.075 93 I CA 1.355 62.534 61.300 -0.202 0.000 1.334 93 I CB -0.536 37.316 38.000 -0.247 0.000 1.040 93 I HN 0.264 nan 8.210 nan 0.000 0.405 94 N N 0.961 119.647 118.700 -0.024 0.000 2.149 94 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 94 N C 1.443 176.940 175.510 -0.022 0.000 1.019 94 N CA 1.238 54.301 53.050 0.021 0.000 0.857 94 N CB -0.593 37.943 38.487 0.081 0.000 0.997 94 N HN 0.444 nan 8.380 nan 0.000 0.426 95 N N -0.238 118.406 118.700 -0.093 0.000 2.446 95 N HA -0.025 4.715 4.740 -0.001 0.000 0.179 95 N C 1.040 176.530 175.510 -0.034 0.000 1.054 95 N CA 1.205 54.201 53.050 -0.090 0.000 0.905 95 N CB 0.300 38.653 38.487 -0.223 0.000 0.973 95 N HN 0.448 nan 8.380 nan 0.000 0.448 96 T N -2.362 112.192 114.554 0.001 0.000 2.975 96 T HA 0.103 4.453 4.350 -0.001 0.000 0.261 96 T C 1.639 176.403 174.700 0.106 0.000 0.984 96 T CA -0.326 61.830 62.100 0.094 0.000 0.911 96 T CB 0.247 69.175 68.868 0.100 0.000 1.127 96 T HN 0.149 nan 8.240 nan 0.000 0.514 97 K N 2.431 122.902 120.400 0.117 0.000 2.147 97 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 97 K C 2.013 178.598 176.600 -0.026 0.000 1.049 97 K CA 1.778 58.158 56.287 0.156 0.000 0.936 97 K CB -0.531 32.045 32.500 0.127 0.000 0.722 97 K HN 0.672 nan 8.250 nan 0.000 0.446 98 E N 0.522 120.599 120.200 -0.206 0.000 2.267 98 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 98 E C 0.779 177.067 176.600 -0.520 0.000 0.998 98 E CA 1.164 57.315 56.400 -0.415 0.000 0.830 98 E CB -0.434 28.892 29.700 -0.623 0.000 0.751 98 E HN 0.654 nan 8.360 nan 0.000 0.491 99 Y N 0.423 120.639 120.300 -0.141 0.000 2.507 99 Y HA 0.453 5.003 4.550 -0.001 0.000 0.254 99 Y C 0.577 176.478 175.900 0.002 0.000 1.171 99 Y CA -0.407 57.585 58.100 -0.181 0.000 1.238 99 Y CB 0.962 39.302 38.460 -0.199 0.000 1.148 99 Y HN 0.078 nan 8.280 nan 0.000 0.525 100 A N 0.645 123.506 122.820 0.069 0.000 2.287 100 A HA 0.387 4.707 4.320 -0.001 0.000 0.317 100 A C 0.561 178.158 177.584 0.022 0.000 1.220 100 A CA -0.444 51.566 52.037 -0.044 0.000 0.835 100 A CB 0.769 19.571 19.000 -0.330 0.000 1.180 100 A HN 0.353 nan 8.150 nan 0.000 0.500 101 L N 3.268 124.519 121.223 0.047 0.000 2.093 101 L HA 0.343 4.683 4.340 -0.001 0.000 0.208 101 L C 0.539 177.464 176.870 0.092 0.000 1.085 101 L CA 1.873 56.767 54.840 0.091 0.000 0.755 101 L CB -0.267 41.859 42.059 0.111 0.000 0.904 101 L HN 0.721 nan 8.230 nan 0.000 0.435 102 I N -2.595 117.983 120.570 0.014 0.000 2.882 102 I HA 0.246 4.416 4.170 -0.001 0.000 0.298 102 I C -1.754 174.294 176.117 -0.116 0.000 1.462 102 I CA -0.892 60.461 61.300 0.088 0.000 1.000 102 I CB 1.690 39.813 38.000 0.205 0.000 1.340 102 I HN -0.177 nan 8.210 nan 0.000 0.462 103 Y N 4.874 125.200 120.300 0.043 0.000 2.360 103 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 103 Y C -0.267 175.628 175.900 -0.008 0.000 1.039 103 Y CA -0.344 57.746 58.100 -0.016 0.000 1.109 103 Y CB 1.690 40.099 38.460 -0.085 0.000 1.201 103 Y HN 0.312 nan 8.280 nan 0.000 0.458 104 K N 3.724 124.193 120.400 0.116 0.000 2.394 104 K HA 0.524 4.844 4.320 -0.001 0.000 0.260 104 K C -1.551 175.129 176.600 0.133 0.000 0.967 104 K CA -0.787 55.569 56.287 0.115 0.000 0.855 104 K CB 0.599 33.143 32.500 0.074 0.000 1.101 104 K HN 0.601 nan 8.250 nan 0.000 0.433 105 M N 3.540 123.239 119.600 0.164 0.000 2.088 105 M HA 0.235 4.715 4.480 -0.001 0.000 0.346 105 M C -0.282 176.230 176.300 0.353 0.000 1.111 105 M CA -0.609 54.835 55.300 0.239 0.000 1.017 105 M CB 1.083 33.752 32.600 0.115 0.000 1.568 105 M HN 0.381 nan 8.290 nan 0.000 0.445 106 N N 2.351 121.314 118.700 0.438 0.000 2.408 106 N HA 0.053 4.793 4.740 -0.001 0.000 0.257 106 N C 0.551 176.492 175.510 0.719 0.000 1.064 106 N CA 0.079 53.441 53.050 0.520 0.000 0.952 106 N CB 0.383 39.190 38.487 0.534 0.000 1.093 106 N HN 0.701 nan 8.380 nan 0.000 0.490 107 F N 4.412 124.612 119.950 0.418 0.000 2.192 107 F HA -0.249 4.277 4.527 -0.001 0.000 0.301 107 F C 2.032 178.078 175.800 0.410 0.000 1.079 107 F CA 1.815 60.058 58.000 0.405 0.000 1.303 107 F CB 0.130 39.276 39.000 0.244 0.000 1.024 107 F HN 0.670 nan 8.300 nan 0.000 0.494 108 A N -0.002 123.001 122.820 0.304 0.000 1.948 108 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 108 A C 1.940 179.405 177.584 -0.198 0.000 1.177 108 A CA 1.870 53.894 52.037 -0.021 0.000 0.636 108 A CB -1.495 17.439 19.000 -0.110 0.000 0.815 108 A HN 0.470 nan 8.150 nan 0.000 0.449 109 F N -2.286 117.703 119.950 0.065 0.000 2.407 109 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 109 F C 1.741 177.491 175.800 -0.084 0.000 1.097 109 F CA 0.996 58.972 58.000 -0.039 0.000 1.422 109 F CB -0.309 38.626 39.000 -0.109 0.000 1.067 109 F HN 0.307 nan 8.300 nan 0.000 0.539 110 Y N -2.120 118.264 120.300 0.141 0.000 2.481 110 Y HA 0.122 4.672 4.550 -0.001 0.000 0.258 110 Y C 1.965 177.773 175.900 -0.154 0.000 1.103 110 Y CA -0.153 58.001 58.100 0.090 0.000 1.287 110 Y CB -0.151 38.371 38.460 0.104 0.000 1.108 110 Y HN -0.033 nan 8.280 nan 0.000 0.529 111 I N 1.514 121.898 120.570 -0.309 0.000 3.030 111 I HA 0.055 4.224 4.170 -0.001 0.000 0.270 111 I C -0.976 174.982 176.117 -0.266 0.000 1.211 111 I CA -0.326 60.767 61.300 -0.344 0.000 1.479 111 I CB -0.949 36.722 38.000 -0.549 0.000 1.105 111 I HN -0.094 nan 8.210 nan 0.000 0.447 112 P HA -0.138 nan 4.420 nan 0.000 0.230 112 P C 0.552 177.526 177.300 -0.543 0.000 1.158 112 P CA 1.455 64.221 63.100 -0.556 0.000 0.769 112 P CB -0.340 30.907 31.700 -0.755 0.000 0.807 113 Y N -0.701 119.589 120.300 -0.016 0.000 2.571 113 Y HA 0.420 4.970 4.550 -0.001 0.000 0.275 113 Y C 1.913 177.813 175.900 -0.000 0.000 1.179 113 Y CA -0.037 58.058 58.100 -0.008 0.000 1.242 113 Y CB -0.526 37.968 38.460 0.056 0.000 1.126 113 Y HN 0.013 nan 8.280 nan 0.000 0.524 114 G N 1.289 110.118 108.800 0.050 0.000 2.596 114 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.295 114 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.295 114 G C 1.483 176.434 174.900 0.085 0.000 1.240 114 G CA 1.036 46.164 45.100 0.047 0.000 0.985 114 G HN 0.577 nan 8.290 nan 0.000 0.555 115 S N -0.376 115.368 115.700 0.074 0.000 2.400 115 S HA -0.107 4.362 4.470 -0.001 0.000 0.232 115 S C 2.512 177.187 174.600 0.125 0.000 1.025 115 S CA 2.785 61.035 58.200 0.083 0.000 0.993 115 S CB -0.498 62.730 63.200 0.048 0.000 0.808 115 S HN 2.017 nan 8.310 nan 0.000 0.478 116 V N 2.391 122.392 119.914 0.145 0.000 2.407 116 V HA 0.044 4.164 4.120 -0.001 0.000 0.248 116 V C 2.284 178.485 176.094 0.178 0.000 1.055 116 V CA 2.217 64.637 62.300 0.200 0.000 1.049 116 V CB -1.238 30.727 31.823 0.236 0.000 0.662 116 V HN 0.588 nan 8.190 nan 0.000 0.455 117 G N -0.290 108.598 108.800 0.147 0.000 2.430 117 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.216 117 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.216 117 G C 1.421 176.429 174.900 0.179 0.000 1.146 117 G CA 0.821 45.944 45.100 0.037 0.000 0.793 117 G HN 0.463 nan 8.290 nan 0.000 0.537 118 I N 1.831 122.524 120.570 0.205 0.000 2.353 118 I HA -0.077 4.093 4.170 -0.001 0.000 0.248 118 I C 2.238 178.537 176.117 0.303 0.000 1.119 118 I CA 0.596 62.062 61.300 0.277 0.000 1.417 118 I CB -1.116 37.034 38.000 0.249 0.000 1.078 118 I HN 0.073 nan 8.210 nan 0.000 0.421 119 N N 1.653 120.518 118.700 0.275 0.000 2.069 119 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 119 N C 1.970 177.671 175.510 0.318 0.000 1.031 119 N CA 1.831 55.076 53.050 0.325 0.000 0.852 119 N CB -0.356 38.333 38.487 0.336 0.000 1.018 119 N HN 0.364 nan 8.380 nan 0.000 0.423 120 A N 1.017 123.974 122.820 0.227 0.000 1.908 120 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 120 A C 2.242 179.937 177.584 0.186 0.000 1.181 120 A CA 1.106 53.171 52.037 0.048 0.000 0.627 120 A CB -0.756 18.100 19.000 -0.240 0.000 0.818 120 A HN 0.245 nan 8.150 nan 0.000 0.445 121 L N -0.239 121.126 121.223 0.237 0.000 2.017 121 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 121 L C 2.272 179.278 176.870 0.225 0.000 1.073 121 L CA 2.738 57.642 54.840 0.106 0.000 0.745 121 L CB -0.686 41.404 42.059 0.052 0.000 0.894 121 L HN 0.357 nan 8.230 nan 0.000 0.432 122 K N 0.124 120.656 120.400 0.219 0.000 2.044 122 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 122 K C 1.920 178.611 176.600 0.152 0.000 1.049 122 K CA 1.904 58.272 56.287 0.135 0.000 0.927 122 K CB -0.546 32.032 32.500 0.130 0.000 0.713 122 K HN 0.377 nan 8.250 nan 0.000 0.443 123 N N 0.058 118.867 118.700 0.182 0.000 2.094 123 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 123 N C 1.764 177.425 175.510 0.251 0.000 1.023 123 N CA 1.537 54.714 53.050 0.212 0.000 0.857 123 N CB -0.527 38.088 38.487 0.213 0.000 1.013 123 N HN 0.045 nan 8.380 nan 0.000 0.426 124 V N 0.510 120.537 119.914 0.189 0.000 2.295 124 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 124 V C 1.904 178.008 176.094 0.016 0.000 1.049 124 V CA 1.376 63.739 62.300 0.105 0.000 1.024 124 V CB -0.620 31.198 31.823 -0.009 0.000 0.648 124 V HN 0.130 nan 8.190 nan 0.000 0.447 125 F N 0.555 120.500 119.950 -0.009 0.000 2.134 125 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 125 F C 2.306 178.085 175.800 -0.035 0.000 1.097 125 F CA 1.885 59.853 58.000 -0.054 0.000 1.264 125 F CB -0.528 38.390 39.000 -0.136 0.000 1.001 125 F HN 0.206 nan 8.300 nan 0.000 0.479 126 D N -1.017 119.472 120.400 0.149 0.000 2.104 126 D HA -0.255 4.385 4.640 -0.001 0.000 0.194 126 D C 2.006 178.339 176.300 0.054 0.000 0.994 126 D CA 1.415 55.458 54.000 0.071 0.000 0.830 126 D CB -0.811 40.025 40.800 0.059 0.000 0.959 126 D HN 0.311 nan 8.370 nan 0.000 0.452 127 Y N 0.989 121.256 120.300 -0.056 0.000 2.114 127 Y HA -0.176 4.373 4.550 -0.001 0.000 0.284 127 Y C 2.335 178.150 175.900 -0.143 0.000 1.143 127 Y CA 1.351 59.367 58.100 -0.140 0.000 1.135 127 Y CB -0.241 38.127 38.460 -0.153 0.000 0.980 127 Y HN -0.087 nan 8.280 nan 0.000 0.499 128 L N 0.031 121.235 121.223 -0.033 0.000 2.042 128 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 128 L C 2.149 178.962 176.870 -0.094 0.000 1.076 128 L CA 1.344 56.107 54.840 -0.128 0.000 0.749 128 L CB -0.674 41.273 42.059 -0.187 0.000 0.893 128 L HN 0.302 nan 8.230 nan 0.000 0.432 129 N N -0.233 118.440 118.700 -0.045 0.000 2.223 129 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 129 N C 2.088 177.562 175.510 -0.059 0.000 1.016 129 N CA 1.649 54.689 53.050 -0.017 0.000 0.863 129 N CB -0.205 38.294 38.487 0.020 0.000 0.983 129 N HN 0.385 nan 8.380 nan 0.000 0.429 130 S N -0.175 115.455 115.700 -0.117 0.000 2.442 130 S HA -0.022 4.448 4.470 -0.001 0.000 0.236 130 S C 1.658 176.161 174.600 -0.162 0.000 1.007 130 S CA 0.694 58.804 58.200 -0.150 0.000 0.965 130 S CB -0.138 62.933 63.200 -0.214 0.000 0.773 130 S HN 0.257 nan 8.310 nan 0.000 0.504 131 M N 0.660 120.156 119.600 -0.174 0.000 2.371 131 M HA 0.321 4.801 4.480 -0.001 0.000 0.246 131 M C 0.475 176.741 176.300 -0.057 0.000 1.103 131 M CA -0.064 55.155 55.300 -0.136 0.000 1.010 131 M CB -0.162 32.328 32.600 -0.183 0.000 1.457 131 M HN 0.274 nan 8.290 nan 0.000 0.486 132 N N 1.647 120.328 118.700 -0.031 0.000 2.714 132 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 132 N C -0.813 174.736 175.510 0.065 0.000 1.117 132 N CA 0.508 53.572 53.050 0.023 0.000 0.719 132 N CB -1.163 37.340 38.487 0.026 0.000 1.081 132 N HN 0.425 nan 8.380 nan 0.000 0.557 133 I N 0.641 121.245 120.570 0.057 0.000 2.496 133 I HA 0.189 4.359 4.170 -0.001 0.000 0.285 133 I C -1.639 174.585 176.117 0.177 0.000 1.080 133 I CA -1.742 59.630 61.300 0.120 0.000 1.404 133 I CB 0.694 38.768 38.000 0.124 0.000 1.403 133 I HN -0.002 nan 8.210 nan 0.000 0.539 134 P HA 0.022 nan 4.420 nan 0.000 0.266 134 P C -0.630 176.842 177.300 0.286 0.000 1.195 134 P CA 0.062 63.386 63.100 0.373 0.000 0.768 134 P CB 0.454 32.448 31.700 0.489 0.000 0.838 135 T N 0.249 114.937 114.554 0.223 0.000 2.916 135 T HA 0.792 5.142 4.350 -0.001 0.000 0.292 135 T C -0.750 174.070 174.700 0.200 0.000 1.055 135 T CA -0.890 61.303 62.100 0.154 0.000 1.009 135 T CB 1.449 70.357 68.868 0.067 0.000 1.118 135 T HN 0.360 nan 8.240 nan 0.000 0.497 136 M N 2.527 122.259 119.600 0.220 0.000 2.378 136 M HA 0.597 5.077 4.480 -0.001 0.000 0.289 136 M C -2.242 174.234 176.300 0.294 0.000 1.136 136 M CA -1.163 54.281 55.300 0.240 0.000 0.917 136 M CB 2.228 34.970 32.600 0.237 0.000 1.669 136 M HN 0.752 nan 8.290 nan 0.000 0.461 137 L N 4.362 125.718 121.223 0.222 0.000 2.265 137 L HA 0.445 4.785 4.340 -0.001 0.000 0.289 137 L C -0.935 176.025 176.870 0.150 0.000 1.033 137 L CA 0.126 55.090 54.840 0.207 0.000 0.814 137 L CB 1.022 43.063 42.059 -0.031 0.000 1.203 137 L HN 0.578 nan 8.230 nan 0.000 0.423 138 D N 5.192 125.719 120.400 0.212 0.000 2.411 138 D HA 0.176 4.816 4.640 -0.001 0.000 0.225 138 D C 0.230 176.657 176.300 0.212 0.000 1.156 138 D CA 0.169 54.283 54.000 0.189 0.000 0.874 138 D CB 0.847 41.763 40.800 0.193 0.000 1.034 138 D HN 0.716 nan 8.370 nan 0.000 0.502 139 M N 2.163 121.832 119.600 0.115 0.000 2.249 139 M HA 0.128 4.607 4.480 -0.001 0.000 0.318 139 M C -0.088 176.200 176.300 -0.019 0.000 0.930 139 M CA -0.129 55.204 55.300 0.055 0.000 1.080 139 M CB 0.279 32.798 32.600 -0.135 0.000 1.797 139 M HN 0.168 nan 8.290 nan 0.000 0.619 140 K N 2.334 122.741 120.400 0.011 0.000 3.148 140 K HA -0.163 4.157 4.320 -0.001 0.000 0.267 140 K C -0.228 176.332 176.600 -0.067 0.000 0.996 140 K CA 0.663 56.959 56.287 0.014 0.000 0.737 140 K CB -2.305 30.224 32.500 0.049 0.000 1.308 140 K HN 0.693 nan 8.250 nan 0.000 0.470 141 I N -0.740 119.735 120.570 -0.158 0.000 2.754 141 I HA 0.166 4.336 4.170 -0.001 0.000 0.285 141 I C 0.323 176.362 176.117 -0.130 0.000 1.166 141 I CA 0.075 61.175 61.300 -0.332 0.000 1.417 141 I CB 0.616 38.296 38.000 -0.533 0.000 1.382 141 I HN 0.365 nan 8.210 nan 0.000 0.588 142 N N 2.652 121.294 118.700 -0.096 0.000 2.446 142 N HA 0.596 5.336 4.740 -0.001 0.000 0.272 142 N C -1.640 173.949 175.510 0.131 0.000 1.127 142 N CA -0.921 52.156 53.050 0.045 0.000 0.896 142 N CB 2.429 40.950 38.487 0.058 0.000 1.658 142 N HN 0.795 nan 8.380 nan 0.000 0.483 143 D N 0.126 120.612 120.400 0.143 0.000 2.809 143 D HA 0.237 4.876 4.640 -0.001 0.000 0.336 143 D C -0.878 175.470 176.300 0.080 0.000 1.367 143 D CA -0.565 53.510 54.000 0.125 0.000 0.815 143 D CB 1.559 42.459 40.800 0.167 0.000 1.381 143 D HN 0.613 nan 8.370 nan 0.000 0.471 144 I N -0.852 119.748 120.570 0.050 0.000 2.938 144 I HA 0.420 4.589 4.170 -0.001 0.000 0.285 144 I C 1.541 177.677 176.117 0.033 0.000 1.182 144 I CA 0.110 61.428 61.300 0.030 0.000 1.388 144 I CB 0.603 38.611 38.000 0.012 0.000 1.390 144 I HN 0.422 nan 8.210 nan 0.000 0.600 145 G N 3.412 112.228 108.800 0.027 0.000 2.553 145 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 145 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 145 G C 1.224 176.136 174.900 0.020 0.000 1.195 145 G CA 1.036 46.155 45.100 0.032 0.000 0.779 145 G HN 0.837 nan 8.290 nan 0.000 0.577 146 N N 0.161 118.862 118.700 0.002 0.000 2.223 146 N HA -0.081 4.659 4.740 -0.001 0.000 0.185 146 N C 2.341 177.833 175.510 -0.030 0.000 1.016 146 N CA 1.584 54.626 53.050 -0.014 0.000 0.863 146 N CB -0.515 37.960 38.487 -0.020 0.000 0.983 146 N HN 0.273 nan 8.380 nan 0.000 0.429 147 T N 1.162 115.697 114.554 -0.031 0.000 2.812 147 T HA -0.064 4.286 4.350 -0.001 0.000 0.264 147 T C 2.163 176.807 174.700 -0.094 0.000 1.042 147 T CA 1.212 63.270 62.100 -0.070 0.000 1.140 147 T CB -0.283 68.553 68.868 -0.054 0.000 0.870 147 T HN 0.233 nan 8.240 nan 0.000 0.445 148 V N 0.593 120.512 119.914 0.008 0.000 2.867 148 V HA -0.086 4.034 4.120 -0.001 0.000 0.260 148 V C 1.992 178.126 176.094 0.066 0.000 1.099 148 V CA 1.261 63.623 62.300 0.104 0.000 1.122 148 V CB -0.881 31.059 31.823 0.194 0.000 0.708 148 V HN 0.395 nan 8.190 nan 0.000 0.490 149 K N 0.971 121.379 120.400 0.014 0.000 2.218 149 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 149 K C 2.037 178.624 176.600 -0.022 0.000 1.046 149 K CA 1.666 57.961 56.287 0.012 0.000 0.933 149 K CB -0.410 32.084 32.500 -0.010 0.000 0.728 149 K HN 0.582 nan 8.250 nan 0.000 0.454 150 N N 0.390 119.016 118.700 -0.122 0.000 2.120 150 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 150 N C 1.809 177.241 175.510 -0.131 0.000 1.024 150 N CA 1.399 54.333 53.050 -0.193 0.000 0.852 150 N CB -0.308 37.963 38.487 -0.359 0.000 1.003 150 N HN 0.354 nan 8.380 nan 0.000 0.424 151 Y N 1.319 121.616 120.300 -0.005 0.000 2.200 151 Y HA -0.072 4.478 4.550 -0.001 0.000 0.290 151 Y C 2.789 178.690 175.900 0.001 0.000 1.137 151 Y CA 0.679 58.781 58.100 0.002 0.000 1.163 151 Y CB -0.130 38.313 38.460 -0.028 0.000 0.988 151 Y HN 0.001 nan 8.280 nan 0.000 0.518 152 R N 1.287 121.904 120.500 0.195 0.000 2.096 152 R HA -0.260 4.080 4.340 -0.001 0.000 0.240 152 R C 2.312 178.658 176.300 0.077 0.000 1.139 152 R CA 2.189 58.409 56.100 0.200 0.000 0.952 152 R CB -0.266 30.149 30.300 0.193 0.000 0.854 152 R HN 0.278 nan 8.270 nan 0.000 0.436 153 K N -0.334 120.099 120.400 0.056 0.000 2.002 153 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 153 K C 2.036 178.665 176.600 0.048 0.000 1.048 153 K CA 1.838 58.147 56.287 0.037 0.000 0.930 153 K CB -0.400 32.120 32.500 0.032 0.000 0.714 153 K HN 0.217 nan 8.250 nan 0.000 0.438 154 F N 1.416 121.315 119.950 -0.085 0.000 2.043 154 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 154 F C 1.873 177.572 175.800 -0.169 0.000 1.121 154 F CA 1.782 59.730 58.000 -0.086 0.000 1.199 154 F CB -0.084 38.855 39.000 -0.100 0.000 0.968 154 F HN 0.005 nan 8.300 nan 0.000 0.478 155 I N -0.850 119.381 120.570 -0.565 0.000 2.193 155 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 155 I C 1.865 177.382 176.117 -1.000 0.000 1.084 155 I CA 1.504 62.190 61.300 -1.023 0.000 1.365 155 I CB -0.512 36.803 38.000 -1.141 0.000 1.064 155 I HN 0.102 nan 8.210 nan 0.000 0.410 156 F N 0.041 119.695 119.950 -0.493 0.000 2.656 156 F HA 0.093 4.620 4.527 -0.001 0.000 0.291 156 F C 2.297 177.859 175.800 -0.398 0.000 1.122 156 F CA 0.235 57.866 58.000 -0.614 0.000 1.427 156 F CB 0.115 38.318 39.000 -1.329 0.000 1.125 156 F HN -0.048 nan 8.300 nan 0.000 0.583 157 E N -1.147 118.977 120.200 -0.127 0.000 2.206 157 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 157 E C 1.380 177.962 176.600 -0.031 0.000 0.935 157 E CA 0.372 56.752 56.400 -0.033 0.000 0.875 157 E CB -0.106 29.609 29.700 0.025 0.000 0.841 157 E HN 0.413 nan 8.360 nan 0.000 0.477 158 Y N 1.645 121.839 120.300 -0.176 0.000 2.159 158 Y HA -0.036 4.513 4.550 -0.000 0.000 0.285 158 Y C 2.041 177.785 175.900 -0.260 0.000 1.106 158 Y CA 1.191 59.197 58.100 -0.157 0.000 1.095 158 Y CB -0.020 38.406 38.460 -0.057 0.000 1.015 158 Y HN -0.131 nan 8.280 nan 0.000 0.491 159 L N 0.530 121.401 121.223 -0.587 0.000 2.201 159 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 159 L C 0.722 177.274 176.870 -0.530 0.000 1.105 159 L CA 1.343 55.718 54.840 -0.776 0.000 0.775 159 L CB -0.559 40.700 42.059 -1.334 0.000 0.913 159 L HN 0.257 nan 8.230 nan 0.000 0.440 160 K N 0.421 120.579 120.400 -0.404 0.000 3.096 160 K HA -0.129 4.190 4.320 -0.001 0.000 0.266 160 K C 0.104 176.633 176.600 -0.119 0.000 1.043 160 K CA 0.141 56.314 56.287 -0.191 0.000 0.758 160 K CB -1.807 30.635 32.500 -0.097 0.000 1.260 160 K HN 0.301 nan 8.250 nan 0.000 0.481 161 S N 0.659 116.176 115.700 -0.304 0.000 2.584 161 S HA 0.037 4.507 4.470 -0.001 0.000 0.270 161 S C 1.113 175.714 174.600 0.000 0.000 1.346 161 S CA -0.746 57.400 58.200 -0.089 0.000 1.018 161 S CB 0.692 63.680 63.200 -0.353 0.000 0.899 161 S HN 0.160 nan 8.310 nan 0.000 0.542 162 D N 0.491 120.852 120.400 -0.064 0.000 2.249 162 D HA 0.070 4.710 4.640 -0.001 0.000 0.205 162 D C 0.750 176.827 176.300 -0.371 0.000 0.962 162 D CA 0.786 54.533 54.000 -0.422 0.000 0.860 162 D CB 0.211 40.370 40.800 -1.069 0.000 0.955 162 D HN 0.592 nan 8.370 nan 0.000 0.505 163 S N -0.732 114.933 115.700 -0.058 0.000 2.615 163 S HA 0.607 5.076 4.470 -0.001 0.000 0.269 163 S C -0.592 174.092 174.600 0.139 0.000 1.161 163 S CA -1.004 57.279 58.200 0.138 0.000 0.817 163 S CB 2.234 65.523 63.200 0.150 0.000 1.131 163 S HN 0.318 nan 8.310 nan 0.000 0.467 164 C N -0.283 119.156 119.300 0.230 0.000 3.332 164 C HA 0.952 5.411 4.460 -0.001 0.000 0.329 164 C C -0.065 175.065 174.990 0.233 0.000 1.434 164 C CA -0.064 59.033 59.018 0.132 0.000 1.314 164 C CB 0.752 28.451 27.740 -0.068 0.000 1.664 164 C HN 1.373 nan 8.230 nan 0.000 0.457 165 T N -0.213 114.445 114.554 0.173 0.000 2.929 165 T HA 0.805 5.155 4.350 -0.001 0.000 0.284 165 T C -0.646 174.128 174.700 0.123 0.000 1.014 165 T CA -0.466 61.750 62.100 0.193 0.000 1.051 165 T CB 0.950 69.918 68.868 0.167 0.000 1.028 165 T HN 0.811 nan 8.240 nan 0.000 0.485 166 I N 1.984 122.639 120.570 0.141 0.000 2.722 166 I HA 0.393 4.563 4.170 -0.001 0.000 0.295 166 I C -0.780 175.406 176.117 0.114 0.000 1.161 166 I CA -1.060 60.300 61.300 0.102 0.000 1.032 166 I CB 2.429 40.498 38.000 0.116 0.000 1.244 166 I HN 0.628 nan 8.210 nan 0.000 0.421 167 N N 4.692 123.445 118.700 0.089 0.000 2.469 167 N HA 0.239 4.978 4.740 -0.001 0.000 0.253 167 N C -0.019 175.565 175.510 0.123 0.000 0.970 167 N CA -0.382 52.735 53.050 0.111 0.000 0.940 167 N CB 1.969 40.511 38.487 0.091 0.000 1.128 167 N HN 0.513 nan 8.380 nan 0.000 0.503 168 V N 2.982 122.981 119.914 0.142 0.000 3.331 168 V HA 0.150 4.269 4.120 -0.001 0.000 0.332 168 V C 1.534 177.698 176.094 0.118 0.000 1.341 168 V CA -0.142 62.229 62.300 0.119 0.000 1.218 168 V CB -1.478 30.411 31.823 0.110 0.000 1.152 168 V HN 0.618 nan 8.190 nan 0.000 0.445 169 Y N 1.176 121.496 120.300 0.034 0.000 2.256 169 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 169 Y C 2.312 178.212 175.900 0.001 0.000 1.155 169 Y CA 2.325 60.431 58.100 0.009 0.000 1.203 169 Y CB -0.021 38.427 38.460 -0.019 0.000 0.980 169 Y HN 0.288 nan 8.280 nan 0.000 0.530 170 M N -0.221 119.318 119.600 -0.101 0.000 2.279 170 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 170 M C 0.834 177.035 176.300 -0.164 0.000 1.062 170 M CA 1.381 56.586 55.300 -0.158 0.000 1.099 170 M CB -0.274 32.309 32.600 -0.027 0.000 1.394 170 M HN 0.411 nan 8.290 nan 0.000 0.426 171 G N -1.203 107.536 108.800 -0.101 0.000 2.337 171 G HA2 0.019 3.979 3.960 -0.001 0.000 0.310 171 G HA3 0.019 3.979 3.960 -0.001 0.000 0.310 171 G C 0.061 174.962 174.900 0.001 0.000 1.534 171 G CA -0.217 44.849 45.100 -0.056 0.000 0.982 171 G HN 0.138 nan 8.290 nan 0.000 0.672 172 T N -1.910 112.653 114.554 0.016 0.000 3.081 172 T HA 0.116 4.465 4.350 -0.001 0.000 0.255 172 T C 2.591 177.316 174.700 0.042 0.000 1.113 172 T CA 1.776 63.901 62.100 0.041 0.000 1.082 172 T CB -0.059 68.838 68.868 0.048 0.000 0.939 172 T HN 1.606 nan 8.240 nan 0.000 0.506 173 S N 3.398 119.115 115.700 0.029 0.000 2.400 173 S HA -0.253 4.217 4.470 -0.001 0.000 0.232 173 S C 2.233 176.861 174.600 0.048 0.000 1.025 173 S CA 1.382 59.602 58.200 0.033 0.000 0.993 173 S CB -1.045 62.167 63.200 0.021 0.000 0.808 173 S HN 0.803 nan 8.310 nan 0.000 0.478 174 M N 0.870 120.501 119.600 0.050 0.000 2.260 174 M HA -0.016 4.463 4.480 -0.001 0.000 0.261 174 M C 1.946 178.297 176.300 0.084 0.000 1.066 174 M CA 1.547 56.888 55.300 0.068 0.000 1.082 174 M CB -0.989 31.656 32.600 0.074 0.000 1.388 174 M HN 0.229 nan 8.290 nan 0.000 0.419 175 L N 1.408 122.679 121.223 0.080 0.000 2.127 175 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 175 L C 2.839 179.769 176.870 0.099 0.000 1.089 175 L CA 1.935 56.827 54.840 0.087 0.000 0.757 175 L CB -0.902 41.200 42.059 0.072 0.000 0.899 175 L HN 0.537 nan 8.230 nan 0.000 0.434 176 K N -0.816 119.643 120.400 0.100 0.000 2.283 176 K HA -0.142 4.178 4.320 -0.001 0.000 0.202 176 K C 0.757 177.450 176.600 0.154 0.000 1.048 176 K CA 1.491 57.861 56.287 0.139 0.000 0.948 176 K CB -0.032 32.543 32.500 0.124 0.000 0.742 176 K HN 0.239 nan 8.250 nan 0.000 0.458 177 D N 0.140 120.607 120.400 0.111 0.000 2.363 177 D HA 0.180 4.819 4.640 -0.001 0.000 0.214 177 D C 1.352 177.719 176.300 0.112 0.000 1.093 177 D CA 0.237 54.290 54.000 0.089 0.000 0.837 177 D CB 0.456 41.295 40.800 0.066 0.000 0.948 177 D HN 0.332 nan 8.370 nan 0.000 0.507 178 I N -0.763 119.890 120.570 0.139 0.000 3.443 178 I HA -0.025 4.144 4.170 -0.001 0.000 0.277 178 I C 1.622 177.840 176.117 0.169 0.000 1.169 178 I CA 0.330 61.743 61.300 0.189 0.000 1.419 178 I CB 0.512 38.633 38.000 0.202 0.000 1.331 178 I HN -0.076 nan 8.210 nan 0.000 0.458 179 C N 0.577 119.945 119.300 0.114 0.000 2.626 179 C HA 0.214 4.673 4.460 -0.001 0.000 0.266 179 C C 0.500 175.517 174.990 0.044 0.000 1.317 179 C CA -0.209 58.836 59.018 0.044 0.000 1.716 179 C CB -1.443 26.313 27.740 0.026 0.000 1.819 179 C HN 0.349 nan 8.230 nan 0.000 0.578 180 F N 0.798 120.651 119.950 -0.161 0.000 2.591 180 F HA 0.478 5.004 4.527 -0.001 0.000 0.309 180 F C -1.530 174.135 175.800 -0.227 0.000 1.098 180 F CA -0.611 57.151 58.000 -0.397 0.000 0.937 180 F CB 1.087 39.866 39.000 -0.369 0.000 1.250 180 F HN -0.129 nan 8.300 nan 0.000 0.447 181 D N 4.631 124.418 120.400 -1.020 0.000 2.469 181 D HA 0.095 4.734 4.640 -0.001 0.000 0.251 181 D C 0.081 175.680 176.300 -1.170 0.000 1.173 181 D CA -0.247 53.289 54.000 -0.773 0.000 0.882 181 D CB 0.912 41.531 40.800 -0.301 0.000 1.129 181 D HN 0.654 nan 8.370 nan 0.000 0.549 182 Y N 3.786 123.361 120.300 -1.209 0.000 2.128 182 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 182 Y C 1.486 177.165 175.900 -0.369 0.000 1.154 182 Y CA 1.962 59.590 58.100 -0.788 0.000 1.149 182 Y CB 0.382 38.651 38.460 -0.319 0.000 0.976 182 Y HN 0.382 nan 8.280 nan 0.000 0.505 183 E N 0.410 120.518 120.200 -0.153 0.000 2.118 183 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 183 E C 1.798 178.281 176.600 -0.195 0.000 0.992 183 E CA 1.855 58.193 56.400 -0.103 0.000 0.804 183 E CB -0.154 29.532 29.700 -0.022 0.000 0.741 183 E HN 0.479 nan 8.360 nan 0.000 0.458 184 K N -0.077 120.185 120.400 -0.229 0.000 2.393 184 K HA 0.081 4.401 4.320 -0.001 0.000 0.193 184 K C 0.145 176.614 176.600 -0.218 0.000 1.026 184 K CA 0.208 56.387 56.287 -0.180 0.000 1.064 184 K CB 0.128 32.557 32.500 -0.119 0.000 0.833 184 K HN -0.003 nan 8.250 nan 0.000 0.521 185 N N 2.277 120.774 118.700 -0.337 0.000 2.705 185 N HA -0.186 4.554 4.740 -0.001 0.000 0.255 185 N C -1.505 173.913 175.510 -0.153 0.000 1.008 185 N CA 0.893 53.798 53.050 -0.241 0.000 0.742 185 N CB -0.779 37.627 38.487 -0.134 0.000 0.906 185 N HN 0.187 nan 8.380 nan 0.000 0.541 186 K N 0.895 121.075 120.400 -0.366 0.000 2.318 186 K HA 0.413 4.732 4.320 -0.001 0.000 0.249 186 K C -0.962 175.211 176.600 -0.712 0.000 0.942 186 K CA -0.628 55.420 56.287 -0.399 0.000 0.808 186 K CB 1.313 33.553 32.500 -0.434 0.000 1.189 186 K HN 0.075 nan 8.250 nan 0.000 0.428 187 Y N 0.656 120.635 120.300 -0.535 0.000 2.429 187 Y HA 0.411 4.961 4.550 -0.001 0.000 0.342 187 Y C -0.674 174.745 175.900 -0.803 0.000 1.004 187 Y CA -0.628 57.163 58.100 -0.515 0.000 1.075 187 Y CB 1.481 39.801 38.460 -0.233 0.000 1.214 187 Y HN 0.426 nan 8.280 nan 0.000 0.455 188 Y N -0.170 119.972 120.300 -0.263 0.000 2.512 188 Y HA 0.531 5.080 4.550 -0.001 0.000 0.348 188 Y C -0.049 175.521 175.900 -0.550 0.000 0.990 188 Y CA -1.188 56.512 58.100 -0.666 0.000 1.033 188 Y CB 2.229 39.708 38.460 -1.635 0.000 1.259 188 Y HN 0.441 nan 8.280 nan 0.000 0.461 189 S N 1.348 116.815 115.700 -0.389 0.000 2.616 189 S HA 0.878 5.348 4.470 -0.001 0.000 0.277 189 S C -0.497 173.889 174.600 -0.356 0.000 1.234 189 S CA -0.514 57.321 58.200 -0.608 0.000 1.028 189 S CB 1.374 63.925 63.200 -1.081 0.000 0.988 189 S HN 0.758 nan 8.310 nan 0.000 0.522 190 A N 1.366 123.930 122.820 -0.426 0.000 2.599 190 A HA 0.728 5.047 4.320 -0.001 0.000 0.290 190 A C -2.318 175.180 177.584 -0.143 0.000 1.101 190 A CA -0.700 51.291 52.037 -0.076 0.000 0.674 190 A CB 0.856 19.903 19.000 0.077 0.000 1.277 190 A HN 0.688 nan 8.150 nan 0.000 0.419 191 Y N -0.145 120.260 120.300 0.175 0.000 2.350 191 Y HA 0.534 5.084 4.550 -0.001 0.000 0.338 191 Y C 0.085 176.087 175.900 0.171 0.000 0.961 191 Y CA -0.651 57.567 58.100 0.197 0.000 1.100 191 Y CB 2.226 40.828 38.460 0.236 0.000 1.179 191 Y HN 0.464 nan 8.280 nan 0.000 0.454 192 V N 4.756 124.860 119.914 0.317 0.000 2.539 192 V HA 0.264 4.383 4.120 -0.001 0.000 0.292 192 V C 0.110 176.385 176.094 0.301 0.000 1.045 192 V CA -1.035 61.431 62.300 0.275 0.000 0.945 192 V CB 1.449 33.426 31.823 0.257 0.000 0.993 192 V HN 0.591 nan 8.190 nan 0.000 0.464 193 L N 5.261 126.621 121.223 0.227 0.000 2.534 193 L HA 0.107 4.447 4.340 -0.001 0.000 0.271 193 L C 0.635 177.626 176.870 0.201 0.000 1.178 193 L CA 0.130 55.087 54.840 0.195 0.000 0.907 193 L CB 0.111 42.258 42.059 0.147 0.000 1.164 193 L HN 0.583 nan 8.230 nan 0.000 0.482 194 I N 1.730 122.418 120.570 0.197 0.000 3.345 194 I HA 0.149 4.319 4.170 -0.001 0.000 0.258 194 I C 0.529 176.728 176.117 0.136 0.000 1.134 194 I CA 0.761 62.167 61.300 0.177 0.000 1.457 194 I CB -0.004 38.083 38.000 0.145 0.000 1.425 194 I HN 0.466 nan 8.210 nan 0.000 0.461 195 K N 1.847 122.289 120.400 0.071 0.000 2.613 195 K HA 0.341 4.661 4.320 -0.001 0.000 0.248 195 K C -0.422 176.174 176.600 -0.006 0.000 0.959 195 K CA -0.225 56.047 56.287 -0.024 0.000 0.855 195 K CB 0.982 33.380 32.500 -0.171 0.000 1.143 195 K HN 0.278 nan 8.250 nan 0.000 0.437 196 T N -0.483 114.072 114.554 0.002 0.000 2.881 196 T HA 0.235 4.585 4.350 -0.001 0.000 0.278 196 T C 1.144 175.832 174.700 -0.019 0.000 0.982 196 T CA -0.018 62.086 62.100 0.006 0.000 0.989 196 T CB 1.219 70.103 68.868 0.026 0.000 1.058 196 T HN 0.565 nan 8.240 nan 0.000 0.529 197 T N -1.720 112.827 114.554 -0.011 0.000 3.081 197 T HA 0.051 4.401 4.350 -0.001 0.000 0.255 197 T C 0.839 175.529 174.700 -0.017 0.000 1.113 197 T CA -0.384 61.701 62.100 -0.024 0.000 1.082 197 T CB -0.633 68.226 68.868 -0.014 0.000 0.939 197 T HN 0.790 nan 8.240 nan 0.000 0.506 198 N N 1.854 120.546 118.700 -0.012 0.000 2.479 198 N HA 0.025 4.764 4.740 -0.001 0.000 0.257 198 N C 0.867 176.366 175.510 -0.019 0.000 1.232 198 N CA -0.256 52.785 53.050 -0.015 0.000 0.920 198 N CB 1.767 40.240 38.487 -0.024 0.000 1.105 198 N HN 0.248 nan 8.380 nan 0.000 0.444 199 K N 0.525 120.924 120.400 -0.001 0.000 2.074 199 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 199 K C 0.696 177.324 176.600 0.047 0.000 1.048 199 K CA 1.929 58.243 56.287 0.046 0.000 0.926 199 K CB -0.119 32.412 32.500 0.052 0.000 0.713 199 K HN 0.754 nan 8.250 nan 0.000 0.444 200 D N 0.146 120.461 120.400 -0.143 0.000 2.325 200 D HA -0.059 4.580 4.640 -0.001 0.000 0.234 200 D C 1.097 176.967 176.300 -0.717 0.000 1.122 200 D CA 0.580 54.246 54.000 -0.556 0.000 0.850 200 D CB 0.231 40.756 40.800 -0.457 0.000 0.921 200 D HN 0.247 nan 8.370 nan 0.000 0.513 201 S N 0.169 115.669 115.700 -0.333 0.000 2.507 201 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 201 S C 1.721 176.195 174.600 -0.210 0.000 0.988 201 S CA 0.197 58.268 58.200 -0.214 0.000 0.944 201 S CB -1.307 61.849 63.200 -0.072 0.000 0.762 201 S HN 0.432 nan 8.310 nan 0.000 0.526 202 F N 0.734 120.632 119.950 -0.087 0.000 2.407 202 F HA 0.264 4.791 4.527 -0.001 0.000 0.299 202 F C 1.863 177.594 175.800 -0.115 0.000 1.097 202 F CA -0.074 57.881 58.000 -0.076 0.000 1.422 202 F CB -0.629 38.331 39.000 -0.067 0.000 1.067 202 F HN 0.222 nan 8.300 nan 0.000 0.539 203 I N -0.176 119.944 120.570 -0.751 0.000 2.194 203 I HA -0.311 3.858 4.170 -0.001 0.000 0.246 203 I C 1.679 177.446 176.117 -0.583 0.000 1.093 203 I CA 1.992 62.863 61.300 -0.714 0.000 1.355 203 I CB -0.123 37.214 38.000 -1.104 0.000 1.046 203 I HN 0.188 nan 8.210 nan 0.000 0.413 204 F N -0.736 119.162 119.950 -0.086 0.000 2.553 204 F HA 0.085 4.612 4.527 -0.001 0.000 0.282 204 F C 2.462 178.284 175.800 0.036 0.000 1.089 204 F CA -0.123 57.854 58.000 -0.038 0.000 1.411 204 F CB -0.274 38.650 39.000 -0.126 0.000 1.125 204 F HN -0.137 nan 8.300 nan 0.000 0.610 205 Q N 0.496 120.411 119.800 0.193 0.000 2.172 205 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 205 Q C 1.413 177.587 176.000 0.291 0.000 0.964 205 Q CA 1.222 57.159 55.803 0.223 0.000 0.855 205 Q CB -0.034 28.796 28.738 0.153 0.000 0.918 205 Q HN 0.449 nan 8.270 nan 0.000 0.444 206 N N -0.550 118.289 118.700 0.232 0.000 2.516 206 N HA 0.003 4.742 4.740 -0.001 0.000 0.197 206 N C 1.204 176.834 175.510 0.200 0.000 1.064 206 N CA 0.303 53.505 53.050 0.253 0.000 0.866 206 N CB 0.380 38.996 38.487 0.215 0.000 1.255 206 N HN 0.198 nan 8.380 nan 0.000 0.447 207 E N 1.063 121.370 120.200 0.179 0.000 2.152 207 E HA 0.063 4.413 4.350 -0.001 0.000 0.192 207 E C 0.411 177.092 176.600 0.136 0.000 0.983 207 E CA 0.343 56.829 56.400 0.144 0.000 0.818 207 E CB 0.268 30.047 29.700 0.131 0.000 0.758 207 E HN 0.223 nan 8.360 nan 0.000 0.467 208 L N 1.287 122.609 121.223 0.165 0.000 2.417 208 L HA 0.108 4.447 4.340 -0.001 0.000 0.268 208 L C 0.442 177.388 176.870 0.127 0.000 1.158 208 L CA -0.245 54.690 54.840 0.158 0.000 0.819 208 L CB 0.911 43.092 42.059 0.203 0.000 1.112 208 L HN 0.042 nan 8.230 nan 0.000 0.458 209 S N 2.198 117.957 115.700 0.099 0.000 2.615 209 S HA 0.731 5.200 4.470 -0.001 0.000 0.269 209 S C -1.058 173.575 174.600 0.055 0.000 1.161 209 S CA -0.916 57.325 58.200 0.069 0.000 0.817 209 S CB 1.679 64.914 63.200 0.058 0.000 1.131 209 S HN 0.413 nan 8.310 nan 0.000 0.467 210 I N 1.591 122.183 120.570 0.037 0.000 2.512 210 I HA 0.407 4.576 4.170 -0.001 0.000 0.287 210 I C -0.912 175.216 176.117 0.019 0.000 1.069 210 I CA -0.749 60.568 61.300 0.029 0.000 1.056 210 I CB 1.786 39.801 38.000 0.026 0.000 1.229 210 I HN 0.793 nan 8.210 nan 0.000 0.429 211 N N 4.795 123.507 118.700 0.019 0.000 2.669 211 N HA -0.227 4.512 4.740 -0.001 0.000 0.266 211 N C 0.100 175.616 175.510 0.010 0.000 1.024 211 N CA 1.540 54.599 53.050 0.014 0.000 0.766 211 N CB -0.962 37.531 38.487 0.010 0.000 0.898 211 N HN 1.068 nan 8.380 nan 0.000 0.548 212 D N -3.054 117.355 120.400 0.015 0.000 2.792 212 D HA -0.284 4.356 4.640 -0.001 0.000 0.231 212 D C -0.292 176.010 176.300 0.004 0.000 1.160 212 D CA 1.754 55.762 54.000 0.014 0.000 0.697 212 D CB -1.136 39.672 40.800 0.013 0.000 1.070 212 D HN 0.751 nan 8.370 nan 0.000 0.426 213 K N 0.372 120.770 120.400 -0.004 0.000 2.394 213 K HA 0.261 4.581 4.320 -0.001 0.000 0.260 213 K C -0.018 176.562 176.600 -0.033 0.000 0.967 213 K CA -0.710 55.556 56.287 -0.033 0.000 0.855 213 K CB 0.894 33.370 32.500 -0.040 0.000 1.101 213 K HN 0.210 nan 8.250 nan 0.000 0.433 214 Q N 1.702 121.470 119.800 -0.055 0.000 2.432 214 Q HA 0.011 4.350 4.340 -0.001 0.000 0.264 214 Q C 1.203 177.174 176.000 -0.048 0.000 1.035 214 Q CA 0.281 56.081 55.803 -0.005 0.000 0.908 214 Q CB 0.914 29.713 28.738 0.101 0.000 1.280 214 Q HN 0.844 nan 8.270 nan 0.000 0.455 215 A N 2.398 125.267 122.820 0.082 0.000 1.927 215 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 215 A C 1.815 179.452 177.584 0.088 0.000 1.185 215 A CA 2.313 54.416 52.037 0.109 0.000 0.639 215 A CB -1.056 18.057 19.000 0.189 0.000 0.820 215 A HN 0.923 nan 8.150 nan 0.000 0.451 216 Y N -0.786 119.560 120.300 0.077 0.000 2.274 216 Y HA -0.076 4.473 4.550 -0.001 0.000 0.290 216 Y C 1.819 177.731 175.900 0.021 0.000 1.145 216 Y CA 1.224 59.355 58.100 0.051 0.000 1.203 216 Y CB -0.668 37.820 38.460 0.046 0.000 0.984 216 Y HN 0.245 nan 8.280 nan 0.000 0.533 217 I N 0.087 120.225 120.570 -0.720 0.000 2.202 217 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 217 I C 2.351 178.389 176.117 -0.133 0.000 1.091 217 I CA 1.133 62.161 61.300 -0.453 0.000 1.368 217 I CB -0.570 37.118 38.000 -0.520 0.000 1.058 217 I HN 0.149 nan 8.210 nan 0.000 0.410 218 V N 0.655 120.514 119.914 -0.092 0.000 2.332 218 V HA -0.354 3.765 4.120 -0.001 0.000 0.248 218 V C 2.466 178.576 176.094 0.028 0.000 1.055 218 V CA 2.268 64.565 62.300 -0.005 0.000 1.038 218 V CB -0.539 31.292 31.823 0.013 0.000 0.651 218 V HN 0.474 nan 8.190 nan 0.000 0.450 219 M N -0.281 119.339 119.600 0.033 0.000 2.175 219 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 219 M C 2.122 178.442 176.300 0.033 0.000 1.063 219 M CA 1.929 57.269 55.300 0.065 0.000 1.119 219 M CB -0.231 32.438 32.600 0.115 0.000 1.377 219 M HN 0.348 nan 8.290 nan 0.000 0.415 220 A N 0.338 123.109 122.820 -0.082 0.000 1.873 220 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 220 A C 1.822 179.317 177.584 -0.149 0.000 1.186 220 A CA 1.911 53.732 52.037 -0.359 0.000 0.616 220 A CB -0.800 17.746 19.000 -0.757 0.000 0.823 220 A HN 0.645 nan 8.150 nan 0.000 0.442 221 E N -0.316 119.952 120.200 0.113 0.000 2.058 221 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 221 E C 2.032 178.722 176.600 0.150 0.000 0.997 221 E CA 1.305 57.856 56.400 0.251 0.000 0.801 221 E CB -0.168 29.659 29.700 0.210 0.000 0.746 221 E HN 0.526 nan 8.360 nan 0.000 0.450 222 E N 0.214 120.474 120.200 0.100 0.000 2.077 222 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 222 E C 2.258 178.913 176.600 0.091 0.000 0.989 222 E CA 1.159 57.610 56.400 0.084 0.000 0.800 222 E CB -0.431 29.308 29.700 0.064 0.000 0.746 222 E HN 0.238 nan 8.360 nan 0.000 0.452 223 T N 1.383 116.005 114.554 0.113 0.000 2.652 223 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 223 T C 1.976 176.740 174.700 0.107 0.000 1.039 223 T CA 1.897 64.078 62.100 0.134 0.000 1.153 223 T CB -0.244 68.768 68.868 0.240 0.000 0.863 223 T HN 0.126 nan 8.240 nan 0.000 0.428 224 Q N 1.282 121.153 119.800 0.119 0.000 2.096 224 Q HA -0.097 4.243 4.340 -0.001 0.000 0.204 224 Q C 2.192 178.256 176.000 0.105 0.000 0.982 224 Q CA 1.745 57.612 55.803 0.108 0.000 0.850 224 Q CB -0.217 28.628 28.738 0.179 0.000 0.901 224 Q HN 0.459 nan 8.270 nan 0.000 0.422 225 K N -0.628 119.839 120.400 0.112 0.000 2.044 225 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 225 K C 2.002 178.635 176.600 0.055 0.000 1.049 225 K CA 1.867 58.203 56.287 0.082 0.000 0.927 225 K CB -0.233 32.312 32.500 0.076 0.000 0.713 225 K HN 0.293 nan 8.250 nan 0.000 0.443 226 M N 0.629 120.260 119.600 0.053 0.000 2.159 226 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 226 M C 1.846 178.161 176.300 0.025 0.000 1.063 226 M CA 1.782 57.105 55.300 0.039 0.000 1.110 226 M CB -0.358 32.270 32.600 0.046 0.000 1.374 226 M HN 0.240 nan 8.290 nan 0.000 0.411 227 A N -1.242 121.593 122.820 0.025 0.000 1.902 227 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 227 A C 2.189 179.769 177.584 -0.007 0.000 1.181 227 A CA 2.295 54.334 52.037 0.003 0.000 0.623 227 A CB -1.360 17.637 19.000 -0.005 0.000 0.818 227 A HN 0.558 nan 8.150 nan 0.000 0.443 228 T N 0.307 114.867 114.554 0.011 0.000 2.737 228 T HA -0.117 4.233 4.350 -0.001 0.000 0.265 228 T C 1.500 176.191 174.700 -0.014 0.000 1.038 228 T CA 1.461 63.563 62.100 0.003 0.000 1.144 228 T CB -0.438 68.448 68.868 0.030 0.000 0.866 228 T HN 0.462 nan 8.240 nan 0.000 0.434 229 D N 1.323 121.720 120.400 -0.004 0.000 2.123 229 D HA -0.032 4.608 4.640 -0.001 0.000 0.196 229 D C 2.004 178.280 176.300 -0.040 0.000 0.992 229 D CA 0.798 54.790 54.000 -0.014 0.000 0.833 229 D CB -0.385 40.415 40.800 0.001 0.000 0.954 229 D HN 0.316 nan 8.370 nan 0.000 0.455 230 L N 0.191 121.388 121.223 -0.043 0.000 2.376 230 L HA -0.055 4.285 4.340 -0.001 0.000 0.219 230 L C 0.429 177.234 176.870 -0.108 0.000 1.133 230 L CA 0.386 55.179 54.840 -0.078 0.000 0.816 230 L CB -0.139 41.903 42.059 -0.027 0.000 0.933 230 L HN -0.053 nan 8.230 nan 0.000 0.449 231 K N -0.684 119.650 120.400 -0.109 0.000 3.129 231 K HA -0.239 4.081 4.320 -0.001 0.000 0.273 231 K C 0.827 177.259 176.600 -0.279 0.000 1.123 231 K CA 0.708 56.895 56.287 -0.166 0.000 0.800 231 K CB -2.375 30.019 32.500 -0.177 0.000 1.238 231 K HN 0.376 nan 8.250 nan 0.000 0.492 232 I N 0.504 120.952 120.570 -0.203 0.000 2.315 232 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 232 I C 2.112 178.053 176.117 -0.293 0.000 1.117 232 I CA 1.962 63.100 61.300 -0.269 0.000 1.404 232 I CB 0.036 37.984 38.000 -0.087 0.000 1.071 232 I HN 0.273 nan 8.210 nan 0.000 0.419 233 D N 0.116 120.411 120.400 -0.175 0.000 2.144 233 D HA -0.266 4.373 4.640 -0.001 0.000 0.199 233 D C 2.150 178.340 176.300 -0.183 0.000 0.984 233 D CA 1.342 55.268 54.000 -0.124 0.000 0.834 233 D CB 0.031 40.800 40.800 -0.052 0.000 0.955 233 D HN 0.430 nan 8.370 nan 0.000 0.465 234 Q N -0.539 119.122 119.800 -0.231 0.000 2.291 234 Q HA -0.024 4.316 4.340 -0.001 0.000 0.206 234 Q C 0.860 176.656 176.000 -0.339 0.000 0.976 234 Q CA 0.696 56.356 55.803 -0.239 0.000 0.875 234 Q CB 0.108 28.713 28.738 -0.221 0.000 0.927 234 Q HN 0.381 nan 8.270 nan 0.000 0.450 235 N N 0.348 118.749 118.700 -0.499 0.000 2.251 235 N HA 0.028 4.767 4.740 -0.001 0.000 0.217 235 N C -0.481 174.629 175.510 -0.666 0.000 1.124 235 N CA 0.020 52.670 53.050 -0.667 0.000 0.843 235 N CB 0.594 38.446 38.487 -1.058 0.000 1.024 235 N HN 0.159 nan 8.380 nan 0.000 0.501 236 N N 1.190 119.650 118.700 -0.399 0.000 2.747 236 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 236 N C -1.052 174.390 175.510 -0.113 0.000 1.107 236 N CA 0.950 53.865 53.050 -0.224 0.000 0.707 236 N CB -0.317 38.033 38.487 -0.228 0.000 1.054 236 N HN 0.322 nan 8.380 nan 0.000 0.555 237 E N -0.709 119.398 120.200 -0.156 0.000 2.404 237 E HA 0.709 5.059 4.350 -0.001 0.000 0.264 237 E C -0.349 176.172 176.600 -0.131 0.000 0.946 237 E CA -0.558 55.753 56.400 -0.147 0.000 0.806 237 E CB 1.184 30.778 29.700 -0.177 0.000 1.334 237 E HN 0.182 nan 8.360 nan 0.000 0.429 238 F N -1.765 118.040 119.950 -0.240 0.000 2.668 238 F HA 0.647 5.173 4.527 -0.001 0.000 0.309 238 F C -1.096 174.532 175.800 -0.286 0.000 1.117 238 F CA -1.132 56.683 58.000 -0.309 0.000 0.951 238 F CB 0.995 39.662 39.000 -0.556 0.000 1.323 238 F HN 0.203 nan 8.300 nan 0.000 0.451 239 I N 2.227 122.770 120.570 -0.045 0.000 2.382 239 I HA 0.630 4.800 4.170 -0.001 0.000 0.285 239 I C 0.285 176.278 176.117 -0.207 0.000 1.007 239 I CA -0.557 60.670 61.300 -0.121 0.000 1.142 239 I CB 1.208 39.153 38.000 -0.092 0.000 1.289 239 I HN 0.981 nan 8.210 nan 0.000 0.453 240 G N 5.422 114.079 108.800 -0.238 0.000 2.990 240 G HA2 0.760 4.720 3.960 -0.001 0.000 0.208 240 G HA3 0.760 4.720 3.960 -0.001 0.000 0.208 240 G C -1.088 173.584 174.900 -0.379 0.000 1.334 240 G CA -0.516 44.278 45.100 -0.511 0.000 1.024 240 G HN 0.392 nan 8.290 nan 0.000 0.574 241 F N -0.894 119.264 119.950 0.345 0.000 2.556 241 F HA 0.473 4.999 4.527 -0.001 0.000 0.314 241 F C -0.244 175.754 175.800 0.330 0.000 1.106 241 F CA -1.073 57.092 58.000 0.274 0.000 0.911 241 F CB 2.756 41.851 39.000 0.158 0.000 1.190 241 F HN 0.107 nan 8.300 nan 0.000 0.448 242 V N 4.047 124.224 119.914 0.438 0.000 2.364 242 V HA 0.416 4.535 4.120 -0.001 0.000 0.272 242 V C -0.432 175.782 176.094 0.199 0.000 1.036 242 V CA -0.554 61.899 62.300 0.255 0.000 0.880 242 V CB 1.171 33.109 31.823 0.192 0.000 0.991 242 V HN 0.519 nan 8.190 nan 0.000 0.460 243 V N 4.257 124.260 119.914 0.149 0.000 2.482 243 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 243 V C 0.785 176.893 176.094 0.022 0.000 1.026 243 V CA -0.590 61.758 62.300 0.081 0.000 0.856 243 V CB 1.708 33.595 31.823 0.107 0.000 1.001 243 V HN 0.913 nan 8.190 nan 0.000 0.424 244 G N 2.695 111.479 108.800 -0.026 0.000 2.414 244 G HA2 0.240 4.200 3.960 -0.001 0.000 0.236 244 G HA3 0.240 4.200 3.960 -0.001 0.000 0.236 244 G C 1.038 175.875 174.900 -0.106 0.000 1.293 244 G CA 0.216 45.280 45.100 -0.061 0.000 0.869 244 G HN 0.751 nan 8.290 nan 0.000 0.556 245 S N 1.447 117.091 115.700 -0.093 0.000 2.400 245 S HA -0.177 4.293 4.470 -0.001 0.000 0.232 245 S C 2.195 176.590 174.600 -0.342 0.000 1.025 245 S CA 1.519 59.659 58.200 -0.099 0.000 0.993 245 S CB -0.164 63.021 63.200 -0.025 0.000 0.808 245 S HN 0.854 nan 8.310 nan 0.000 0.478 246 N N 1.554 120.007 118.700 -0.412 0.000 2.398 246 N HA 0.147 4.887 4.740 -0.001 0.000 0.188 246 N C 0.240 175.245 175.510 -0.843 0.000 1.122 246 N CA 0.503 53.136 53.050 -0.694 0.000 0.866 246 N CB -0.203 38.101 38.487 -0.305 0.000 0.970 246 N HN 0.281 nan 8.380 nan 0.000 0.462 247 A N 0.115 122.596 122.820 -0.566 0.000 3.245 247 A HA 0.426 4.746 4.320 -0.001 0.000 0.282 247 A C 0.316 177.751 177.584 -0.248 0.000 1.417 247 A CA -0.852 50.971 52.037 -0.357 0.000 1.149 247 A CB -1.156 17.704 19.000 -0.234 0.000 1.155 247 A HN 0.174 nan 8.150 nan 0.000 0.602 248 F N 0.248 120.194 119.950 -0.008 0.000 2.095 248 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 248 F C 2.255 178.062 175.800 0.012 0.000 1.104 248 F CA 1.387 59.390 58.000 0.006 0.000 1.232 248 F CB -0.035 38.972 39.000 0.011 0.000 0.987 248 F HN 0.351 nan 8.300 nan 0.000 0.475 249 E N 0.769 121.084 120.200 0.191 0.000 2.077 249 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 249 E C 1.991 178.655 176.600 0.106 0.000 0.989 249 E CA 1.404 57.882 56.400 0.130 0.000 0.800 249 E CB -0.529 29.233 29.700 0.104 0.000 0.746 249 E HN 0.477 nan 8.360 nan 0.000 0.452 250 E N 0.555 120.763 120.200 0.013 0.000 2.077 250 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 250 E C 1.926 178.587 176.600 0.102 0.000 0.989 250 E CA 1.070 57.456 56.400 -0.023 0.000 0.800 250 E CB -0.245 29.173 29.700 -0.469 0.000 0.746 250 E HN 0.087 nan 8.360 nan 0.000 0.452 251 M N 1.113 120.758 119.600 0.074 0.000 2.080 251 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 251 M C 2.001 178.390 176.300 0.148 0.000 1.068 251 M CA 1.795 57.167 55.300 0.121 0.000 1.109 251 M CB -0.117 32.553 32.600 0.117 0.000 1.342 251 M HN -0.063 nan 8.290 nan 0.000 0.405 252 K N -0.161 120.323 120.400 0.140 0.000 2.032 252 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 252 K C 1.934 178.609 176.600 0.125 0.000 1.048 252 K CA 2.067 58.428 56.287 0.124 0.000 0.927 252 K CB -0.409 32.156 32.500 0.108 0.000 0.712 252 K HN 0.460 nan 8.250 nan 0.000 0.441 253 I N 1.251 121.909 120.570 0.146 0.000 2.163 253 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 253 I C 2.231 178.437 176.117 0.147 0.000 1.085 253 I CA 0.921 62.307 61.300 0.143 0.000 1.347 253 I CB -0.187 37.935 38.000 0.202 0.000 1.044 253 I HN 0.236 nan 8.210 nan 0.000 0.408 254 I N 0.337 121.041 120.570 0.224 0.000 2.202 254 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 254 I C 2.667 178.974 176.117 0.315 0.000 1.091 254 I CA 1.325 62.797 61.300 0.287 0.000 1.368 254 I CB -1.259 36.885 38.000 0.240 0.000 1.058 254 I HN 0.253 nan 8.210 nan 0.000 0.410 255 R N 2.158 122.799 120.500 0.235 0.000 2.091 255 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 255 R C 1.840 178.224 176.300 0.139 0.000 1.136 255 R CA 1.781 58.001 56.100 0.200 0.000 0.959 255 R CB -0.554 29.842 30.300 0.160 0.000 0.856 255 R HN 0.340 nan 8.270 nan 0.000 0.437 256 N N 0.396 119.150 118.700 0.090 0.000 2.188 256 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 256 N C 1.428 176.909 175.510 -0.049 0.000 1.018 256 N CA 1.373 54.441 53.050 0.030 0.000 0.858 256 N CB -0.221 38.280 38.487 0.024 0.000 0.989 256 N HN 0.308 nan 8.380 nan 0.000 0.426 257 K N -0.476 119.844 120.400 -0.133 0.000 2.155 257 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 257 K C -0.376 175.840 176.600 -0.640 0.000 1.052 257 K CA 0.812 56.825 56.287 -0.457 0.000 0.948 257 K CB 0.136 32.230 32.500 -0.677 0.000 0.728 257 K HN 0.040 nan 8.250 nan 0.000 0.448 258 F N 0.596 120.612 119.950 0.110 0.000 2.531 258 F HA 0.297 4.824 4.527 -0.001 0.000 0.333 258 F C -1.975 173.899 175.800 0.123 0.000 1.292 258 F CA -2.125 55.972 58.000 0.162 0.000 1.184 258 F CB 1.614 40.819 39.000 0.342 0.000 1.426 258 F HN -0.048 nan 8.300 nan 0.000 0.559 259 P HA -0.135 nan 4.420 nan 0.000 0.222 259 P C 0.508 177.842 177.300 0.057 0.000 1.147 259 P CA 1.437 64.593 63.100 0.094 0.000 0.790 259 P CB 0.402 32.130 31.700 0.048 0.000 0.780 260 D N -0.814 119.631 120.400 0.074 0.000 2.369 260 D HA 0.025 4.664 4.640 -0.001 0.000 0.211 260 D C 0.730 177.002 176.300 -0.046 0.000 1.077 260 D CA 0.270 54.264 54.000 -0.011 0.000 0.842 260 D CB 0.096 40.903 40.800 0.011 0.000 0.947 260 D HN 0.227 nan 8.370 nan 0.000 0.509 261 S N 0.026 115.761 115.700 0.059 0.000 2.585 261 S HA 0.166 4.636 4.470 -0.001 0.000 0.273 261 S C -0.143 174.377 174.600 -0.133 0.000 1.339 261 S CA -0.468 57.747 58.200 0.026 0.000 1.028 261 S CB 0.661 63.989 63.200 0.212 0.000 0.906 261 S HN -0.014 nan 8.310 nan 0.000 0.528 262 Y N 1.097 121.210 120.300 -0.310 0.000 2.327 262 Y HA 0.557 5.107 4.550 -0.001 0.000 0.336 262 Y C 0.283 176.204 175.900 0.034 0.000 1.035 262 Y CA -0.677 57.230 58.100 -0.321 0.000 1.165 262 Y CB 0.735 38.578 38.460 -1.030 0.000 1.181 262 Y HN 0.538 nan 8.280 nan 0.000 0.494 263 I N 4.652 125.401 120.570 0.299 0.000 2.509 263 I HA 0.293 4.463 4.170 -0.001 0.000 0.293 263 I C -1.214 175.053 176.117 0.250 0.000 1.020 263 I CA -1.146 60.368 61.300 0.357 0.000 1.088 263 I CB 2.002 40.158 38.000 0.261 0.000 1.267 263 I HN 0.337 nan 8.210 nan 0.000 0.430 264 L N 5.215 126.494 121.223 0.093 0.000 2.296 264 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 264 L C -0.332 176.526 176.870 -0.020 0.000 1.023 264 L CA 0.317 55.053 54.840 -0.173 0.000 0.812 264 L CB 1.649 43.364 42.059 -0.573 0.000 1.223 264 L HN 0.533 nan 8.230 nan 0.000 0.421 265 S N 6.834 122.523 115.700 -0.019 0.000 2.532 265 S HA 0.664 5.133 4.470 -0.001 0.000 0.256 265 S C -2.636 171.952 174.600 -0.020 0.000 1.298 265 S CA -1.294 56.907 58.200 0.001 0.000 1.166 265 S CB 0.455 63.667 63.200 0.021 0.000 1.022 265 S HN 0.553 nan 8.310 nan 0.000 0.480 266 P HA 0.550 nan 4.420 nan 0.000 0.278 266 P C 0.832 178.118 177.300 -0.023 0.000 1.258 266 P CA 0.204 63.291 63.100 -0.022 0.000 0.811 266 P CB 0.819 32.518 31.700 -0.002 0.000 1.063 267 G N -0.537 108.249 108.800 -0.024 0.000 2.211 267 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.201 267 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.201 267 G C 0.211 175.106 174.900 -0.009 0.000 0.997 267 G CA -0.443 44.646 45.100 -0.018 0.000 0.652 267 G HN 0.422 nan 8.290 nan 0.000 0.500 275 L N 5.027 126.351 121.223 0.168 0.000 2.095 275 L HA 0.046 4.385 4.340 -0.001 0.000 0.204 275 L C 2.033 178.937 176.870 0.057 0.000 1.080 275 L CA 1.517 56.419 54.840 0.105 0.000 0.759 275 L CB -0.993 41.114 42.059 0.079 0.000 0.914 275 L HN 0.664 nan 8.230 nan 0.000 0.439 276 Y N 0.602 120.881 120.300 -0.034 0.000 2.128 276 Y HA -0.277 4.272 4.550 -0.001 0.000 0.284 276 Y C 2.385 178.250 175.900 -0.059 0.000 1.154 276 Y CA 2.217 60.273 58.100 -0.073 0.000 1.149 276 Y CB -0.116 38.288 38.460 -0.093 0.000 0.976 276 Y HN 0.163 nan 8.280 nan 0.000 0.505 277 K N -0.833 119.508 120.400 -0.098 0.000 2.097 277 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 277 K C 1.975 178.557 176.600 -0.030 0.000 1.050 277 K CA 1.728 57.873 56.287 -0.237 0.000 0.938 277 K CB -0.327 31.763 32.500 -0.683 0.000 0.718 277 K HN 0.291 nan 8.250 nan 0.000 0.442 278 T N 2.218 116.875 114.554 0.172 0.000 2.652 278 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 278 T C 1.899 176.630 174.700 0.052 0.000 1.039 278 T CA 1.184 63.396 62.100 0.188 0.000 1.153 278 T CB -0.285 68.679 68.868 0.159 0.000 0.863 278 T HN 0.100 nan 8.240 nan 0.000 0.428 279 L N 0.390 121.583 121.223 -0.050 0.000 2.046 279 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 279 L C 2.695 179.559 176.870 -0.011 0.000 1.077 279 L CA 1.268 56.078 54.840 -0.050 0.000 0.747 279 L CB -0.412 41.525 42.059 -0.203 0.000 0.896 279 L HN 0.178 nan 8.230 nan 0.000 0.432 280 K N 0.692 120.943 120.400 -0.247 0.000 2.032 280 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 280 K C 1.724 178.308 176.600 -0.026 0.000 1.048 280 K CA 1.818 57.967 56.287 -0.230 0.000 0.927 280 K CB -0.225 31.973 32.500 -0.505 0.000 0.712 280 K HN 0.323 nan 8.250 nan 0.000 0.441 281 N N -1.342 117.358 118.700 -0.001 0.000 2.188 281 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 281 N C 1.274 176.857 175.510 0.121 0.000 1.018 281 N CA 1.064 54.158 53.050 0.074 0.000 0.858 281 N CB -0.016 38.539 38.487 0.114 0.000 0.989 281 N HN 0.353 nan 8.380 nan 0.000 0.426 282 G N -0.526 108.354 108.800 0.133 0.000 3.233 282 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.234 282 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.234 282 G C -0.062 174.931 174.900 0.154 0.000 1.137 282 G CA -0.485 44.701 45.100 0.143 0.000 0.763 282 G HN 0.238 nan 8.290 nan 0.000 0.549 283 Y N 2.036 122.377 120.300 0.069 0.000 2.895 283 Y HA 0.072 4.622 4.550 -0.001 0.000 0.334 283 Y C 0.027 175.971 175.900 0.074 0.000 1.261 283 Y CA 0.236 58.395 58.100 0.098 0.000 1.560 283 Y CB 0.350 38.861 38.460 0.086 0.000 1.253 283 Y HN 0.142 nan 8.280 nan 0.000 0.582 284 N N 4.966 123.227 118.700 -0.732 0.000 2.310 284 N HA 0.104 4.844 4.740 -0.001 0.000 0.292 284 N C 0.184 175.120 175.510 -0.956 0.000 1.049 284 N CA -0.430 52.219 53.050 -0.667 0.000 0.849 284 N CB 1.627 39.914 38.487 -0.334 0.000 1.532 284 N HN 0.838 nan 8.380 nan 0.000 0.479 285 K N 1.063 121.056 120.400 -0.678 0.000 2.211 285 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 285 K C -0.468 175.840 176.600 -0.488 0.000 1.047 285 K CA 1.076 57.105 56.287 -0.431 0.000 0.935 285 K CB 0.060 32.473 32.500 -0.145 0.000 0.728 285 K HN 0.331 nan 8.250 nan 0.000 0.452 286 D N 1.345 121.506 120.400 -0.399 0.000 2.453 286 D HA 0.021 4.660 4.640 -0.001 0.000 0.223 286 D C 0.413 176.547 176.300 -0.278 0.000 1.183 286 D CA -0.225 53.555 54.000 -0.366 0.000 0.933 286 D CB 0.404 41.021 40.800 -0.306 0.000 1.038 286 D HN 0.130 nan 8.370 nan 0.000 0.513 287 Y N 1.628 121.741 120.300 -0.313 0.000 2.193 287 Y HA -0.230 4.320 4.550 -0.001 0.000 0.285 287 Y C 2.385 178.213 175.900 -0.121 0.000 1.166 287 Y CA 0.756 58.711 58.100 -0.242 0.000 1.181 287 Y CB -0.503 37.845 38.460 -0.186 0.000 0.976 287 Y HN 0.438 nan 8.280 nan 0.000 0.520 288 E N 1.300 121.519 120.200 0.032 0.000 2.331 288 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 288 E C 1.006 177.584 176.600 -0.036 0.000 1.008 288 E CA 1.175 57.594 56.400 0.032 0.000 0.843 288 E CB -0.483 29.236 29.700 0.032 0.000 0.761 288 E HN 0.455 nan 8.360 nan 0.000 0.507 289 K N 0.254 120.513 120.400 -0.236 0.000 2.487 289 K HA 0.098 4.417 4.320 -0.001 0.000 0.192 289 K C 0.143 176.671 176.600 -0.119 0.000 1.027 289 K CA -0.032 56.004 56.287 -0.417 0.000 1.054 289 K CB 0.177 32.267 32.500 -0.684 0.000 0.824 289 K HN 0.016 nan 8.250 nan 0.000 0.510 290 L N 1.320 122.538 121.223 -0.008 0.000 2.529 290 L HA 0.290 4.630 4.340 -0.001 0.000 0.258 290 L C -1.244 175.671 176.870 0.075 0.000 1.032 290 L CA -0.454 54.420 54.840 0.057 0.000 0.899 290 L CB 0.893 42.989 42.059 0.062 0.000 1.174 290 L HN -0.073 nan 8.230 nan 0.000 0.458 291 L N 4.869 126.131 121.223 0.065 0.000 2.360 291 L HA 0.370 4.710 4.340 -0.001 0.000 0.276 291 L C -0.119 176.754 176.870 0.005 0.000 1.121 291 L CA -0.225 54.636 54.840 0.037 0.000 0.845 291 L CB 0.825 42.883 42.059 -0.002 0.000 1.143 291 L HN 0.395 nan 8.230 nan 0.000 0.452 292 I N 3.934 124.504 120.570 -0.001 0.000 2.306 292 I HA 0.132 4.302 4.170 -0.001 0.000 0.288 292 I C 0.256 176.335 176.117 -0.062 0.000 1.036 292 I CA -0.050 61.234 61.300 -0.027 0.000 1.221 292 I CB 0.809 38.791 38.000 -0.030 0.000 1.385 292 I HN 0.675 nan 8.210 nan 0.000 0.472 293 N N 6.280 124.937 118.700 -0.072 0.000 2.458 293 N HA 0.281 5.020 4.740 -0.001 0.000 0.270 293 N C -1.269 174.152 175.510 -0.150 0.000 1.102 293 N CA -0.068 52.924 53.050 -0.097 0.000 0.967 293 N CB 1.450 39.895 38.487 -0.069 0.000 1.078 293 N HN 0.263 nan 8.380 nan 0.000 0.471 294 V N 2.980 122.768 119.914 -0.209 0.000 2.482 294 V HA 0.435 4.554 4.120 -0.001 0.000 0.295 294 V C 0.884 176.842 176.094 -0.226 0.000 1.026 294 V CA -0.566 61.545 62.300 -0.315 0.000 0.856 294 V CB 1.240 32.678 31.823 -0.641 0.000 1.001 294 V HN 0.884 nan 8.190 nan 0.000 0.424 295 G N 3.383 112.082 108.800 -0.168 0.000 2.495 295 G HA2 0.111 4.071 3.960 -0.001 0.000 0.219 295 G HA3 0.111 4.071 3.960 -0.001 0.000 0.219 295 G C 1.106 175.947 174.900 -0.097 0.000 1.875 295 G CA -0.130 44.896 45.100 -0.122 0.000 0.757 295 G HN 0.526 nan 8.290 nan 0.000 0.682 296 R N 0.703 121.158 120.500 -0.075 0.000 2.133 296 R HA -0.089 4.251 4.340 -0.001 0.000 0.247 296 R C 2.788 179.086 176.300 -0.004 0.000 1.151 296 R CA 1.509 57.591 56.100 -0.031 0.000 0.971 296 R CB -0.404 29.890 30.300 -0.010 0.000 0.866 296 R HN 0.348 nan 8.270 nan 0.000 0.447 297 A N 0.388 123.195 122.820 -0.021 0.000 2.019 297 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 297 A C 2.004 179.622 177.584 0.056 0.000 1.164 297 A CA 1.265 53.325 52.037 0.037 0.000 0.644 297 A CB -0.311 18.725 19.000 0.060 0.000 0.805 297 A HN 0.238 nan 8.150 nan 0.000 0.449 298 I N -0.935 119.627 120.570 -0.012 0.000 2.556 298 I HA -0.105 4.065 4.170 -0.001 0.000 0.251 298 I C 2.679 178.805 176.117 0.015 0.000 1.105 298 I CA 1.436 62.738 61.300 0.003 0.000 1.436 298 I CB -0.329 37.641 38.000 -0.050 0.000 1.139 298 I HN 0.424 nan 8.210 nan 0.000 0.438 299 T N -1.600 112.961 114.554 0.012 0.000 2.995 299 T HA -0.061 4.289 4.350 -0.001 0.000 0.269 299 T C 1.579 176.389 174.700 0.185 0.000 1.091 299 T CA 0.857 63.003 62.100 0.076 0.000 1.128 299 T CB -0.222 68.700 68.868 0.090 0.000 0.891 299 T HN 0.205 nan 8.240 nan 0.000 0.492 300 K N 1.334 121.802 120.400 0.113 0.000 2.387 300 K HA 0.287 4.606 4.320 -0.001 0.000 0.198 300 K C 0.718 177.383 176.600 0.109 0.000 1.022 300 K CA -0.240 56.114 56.287 0.112 0.000 1.128 300 K CB 0.468 33.009 32.500 0.068 0.000 0.853 300 K HN 0.273 nan 8.250 nan 0.000 0.523 301 S N 1.856 117.622 115.700 0.110 0.000 2.565 301 S HA 0.126 4.595 4.470 -0.001 0.000 0.276 301 S C -1.389 173.286 174.600 0.125 0.000 1.326 301 S CA -1.579 56.682 58.200 0.102 0.000 1.045 301 S CB 0.753 64.007 63.200 0.091 0.000 0.918 301 S HN 0.016 nan 8.310 nan 0.000 0.505 302 P HA -0.089 nan 4.420 nan 0.000 0.218 302 P C -0.000 177.380 177.300 0.134 0.000 1.146 302 P CA 1.049 64.216 63.100 0.112 0.000 0.813 302 P CB -0.097 31.648 31.700 0.075 0.000 0.778 303 N N -0.857 117.911 118.700 0.113 0.000 2.727 303 N HA 0.145 4.885 4.740 -0.001 0.000 0.252 303 N C -2.083 173.475 175.510 0.080 0.000 1.283 303 N CA -2.206 50.910 53.050 0.110 0.000 0.782 303 N CB 0.904 39.442 38.487 0.085 0.000 1.199 303 N HN -0.159 nan 8.380 nan 0.000 0.520 304 P HA -0.166 nan 4.420 nan 0.000 0.219 304 P C 1.220 178.530 177.300 0.017 0.000 1.146 304 P CA 1.040 64.140 63.100 0.000 0.000 0.808 304 P CB 0.681 32.307 31.700 -0.122 0.000 0.779 305 K N 0.799 121.219 120.400 0.033 0.000 2.026 305 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 305 K C 2.049 178.715 176.600 0.110 0.000 1.048 305 K CA 1.553 57.904 56.287 0.108 0.000 0.929 305 K CB -0.145 32.421 32.500 0.109 0.000 0.713 305 K HN -0.013 nan 8.250 nan 0.000 0.439 306 K N -0.116 120.323 120.400 0.065 0.000 2.217 306 K HA -0.005 4.314 4.320 -0.001 0.000 0.202 306 K C 2.129 178.726 176.600 -0.005 0.000 1.051 306 K CA 1.125 57.425 56.287 0.021 0.000 0.952 306 K CB 0.144 32.662 32.500 0.030 0.000 0.736 306 K HN 0.062 nan 8.250 nan 0.000 0.453 307 S N 0.829 116.552 115.700 0.038 0.000 2.387 307 S HA -0.124 4.345 4.470 -0.001 0.000 0.226 307 S C 2.141 176.823 174.600 0.137 0.000 1.026 307 S CA 1.544 59.796 58.200 0.087 0.000 0.972 307 S CB -0.125 63.150 63.200 0.125 0.000 0.814 307 S HN 0.442 nan 8.310 nan 0.000 0.477 308 S N 1.856 117.595 115.700 0.065 0.000 2.355 308 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 308 S C 1.815 176.272 174.600 -0.237 0.000 1.031 308 S CA 1.249 59.471 58.200 0.036 0.000 0.993 308 S CB -0.588 62.675 63.200 0.104 0.000 0.859 308 S HN 0.582 nan 8.310 nan 0.000 0.453 309 E N 0.994 120.847 120.200 -0.577 0.000 2.097 309 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 309 E C 2.120 178.526 176.600 -0.324 0.000 1.000 309 E CA 1.337 57.176 56.400 -0.935 0.000 0.804 309 E CB -0.406 28.937 29.700 -0.595 0.000 0.740 309 E HN 0.614 nan 8.360 nan 0.000 0.454 310 S N -0.937 114.652 115.700 -0.185 0.000 2.348 310 S HA -0.184 4.286 4.470 -0.001 0.000 0.221 310 S C 1.814 176.285 174.600 -0.216 0.000 1.033 310 S CA 1.338 59.427 58.200 -0.184 0.000 1.010 310 S CB -0.431 62.638 63.200 -0.218 0.000 0.891 310 S HN 0.434 nan 8.310 nan 0.000 0.442 311 Y N 0.040 120.292 120.300 -0.080 0.000 2.181 311 Y HA -0.115 4.435 4.550 -0.001 0.000 0.288 311 Y C 2.299 178.169 175.900 -0.050 0.000 1.146 311 Y CA 1.769 59.832 58.100 -0.062 0.000 1.164 311 Y CB -0.911 37.520 38.460 -0.048 0.000 0.982 311 Y HN 0.455 nan 8.280 nan 0.000 0.515 312 Y N 1.258 121.527 120.300 -0.051 0.000 2.128 312 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 312 Y C 2.065 177.928 175.900 -0.063 0.000 1.154 312 Y CA 1.916 59.975 58.100 -0.070 0.000 1.149 312 Y CB -0.458 37.880 38.460 -0.202 0.000 0.976 312 Y HN 0.089 nan 8.280 nan 0.000 0.505 313 N N 0.115 118.821 118.700 0.010 0.000 2.216 313 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 313 N C 1.724 177.168 175.510 -0.110 0.000 1.017 313 N CA 1.576 54.596 53.050 -0.050 0.000 0.861 313 N CB -0.440 38.039 38.487 -0.012 0.000 0.986 313 N HN 0.579 nan 8.380 nan 0.000 0.428 314 Q N 0.542 120.266 119.800 -0.127 0.000 2.061 314 Q HA -0.040 4.300 4.340 -0.001 0.000 0.204 314 Q C 2.114 178.010 176.000 -0.173 0.000 0.984 314 Q CA 1.024 56.744 55.803 -0.139 0.000 0.846 314 Q CB -0.156 28.488 28.738 -0.157 0.000 0.902 314 Q HN 0.387 nan 8.270 nan 0.000 0.421 315 I N 0.515 120.955 120.570 -0.216 0.000 2.163 315 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 315 I C 2.224 178.100 176.117 -0.402 0.000 1.085 315 I CA 1.189 62.253 61.300 -0.392 0.000 1.347 315 I CB -0.319 37.466 38.000 -0.359 0.000 1.044 315 I HN 0.202 nan 8.210 nan 0.000 0.408 316 I N 0.234 120.657 120.570 -0.246 0.000 2.151 316 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 316 I C 2.713 178.806 176.117 -0.040 0.000 1.080 316 I CA 1.485 62.727 61.300 -0.096 0.000 1.339 316 I CB -0.354 37.579 38.000 -0.112 0.000 1.039 316 I HN 0.283 nan 8.210 nan 0.000 0.409 317 Q N 1.198 120.953 119.800 -0.074 0.000 2.050 317 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 317 Q C 2.025 178.007 176.000 -0.030 0.000 0.980 317 Q CA 1.886 57.665 55.803 -0.039 0.000 0.840 317 Q CB -0.366 28.340 28.738 -0.053 0.000 0.898 317 Q HN 0.521 nan 8.270 nan 0.000 0.424 318 I N -0.571 119.941 120.570 -0.097 0.000 2.226 318 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 318 I C 1.855 177.952 176.117 -0.033 0.000 1.100 318 I CA 1.228 62.487 61.300 -0.068 0.000 1.374 318 I CB -0.307 37.594 38.000 -0.165 0.000 1.057 318 I HN 0.205 nan 8.210 nan 0.000 0.413 319 F N 0.759 120.684 119.950 -0.041 0.000 2.186 319 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 319 F C 2.632 178.440 175.800 0.014 0.000 1.090 319 F CA 0.900 58.884 58.000 -0.026 0.000 1.307 319 F CB -0.212 38.727 39.000 -0.101 0.000 1.019 319 F HN -0.080 nan 8.300 nan 0.000 0.489 320 K N 0.597 121.113 120.400 0.193 0.000 2.020 320 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 320 K C 1.629 178.279 176.600 0.084 0.000 1.050 320 K CA 2.071 58.427 56.287 0.115 0.000 0.929 320 K CB -0.177 32.365 32.500 0.070 0.000 0.714 320 K HN 0.094 nan 8.250 nan 0.000 0.443 321 D N 0.513 120.960 120.400 0.078 0.000 2.092 321 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 321 D C 1.940 178.290 176.300 0.083 0.000 0.994 321 D CA 1.262 55.307 54.000 0.075 0.000 0.828 321 D CB -0.279 40.575 40.800 0.090 0.000 0.963 321 D HN 0.254 nan 8.370 nan 0.000 0.450 322 I N 0.909 121.534 120.570 0.092 0.000 2.163 322 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 322 I C 1.767 177.830 176.117 -0.090 0.000 1.085 322 I CA 1.315 62.602 61.300 -0.023 0.000 1.347 322 I CB -0.248 37.684 38.000 -0.115 0.000 1.044 322 I HN -0.008 nan 8.210 nan 0.000 0.408 323 E N 0.890 121.076 120.200 -0.024 0.000 2.489 323 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 323 E C 0.352 176.952 176.600 0.001 0.000 1.057 323 E CA -0.254 56.131 56.400 -0.024 0.000 0.866 323 E CB -0.252 29.484 29.700 0.059 0.000 0.916 323 E HN 0.596 nan 8.360 nan 0.000 0.500 324 N N 0.000 118.705 118.700 0.008 0.000 1.763 324 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 324 N CA 0.000 53.057 53.050 0.012 0.000 0.885 324 N CB 0.000 38.492 38.487 0.009 0.000 1.341 324 N HN 0.000 nan 8.380 nan 0.000 0.667