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 3hm4_1_B DATA FIRST_RESID 6 DATA SEQUENCE IEIAKPFVTA TTNVLSTXAG IQPIPGQPYV KKNNVAKGDV SAVVGITGHK DATA SEQUENCE NGSISVTFTK QCAIAVVKAX LGDDIQDIIQ DTKDAVGEVT NXISGQARAA DATA SEQUENCE LSEXGXTFQG ATPSVIXGDG HTISHVTKSP VIAIPFKTNH GEFTVEFCLE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.173 176.117 0.094 0.000 1.063 6 I CA 0.000 61.343 61.300 0.072 0.000 1.566 6 I CB 0.000 38.047 38.000 0.079 0.000 1.214 7 E N 4.055 124.304 120.200 0.081 0.000 2.085 7 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 7 E C 1.718 178.375 176.600 0.095 0.000 0.994 7 E CA 1.982 58.425 56.400 0.072 0.000 0.801 7 E CB 0.165 29.898 29.700 0.055 0.000 0.743 7 E HN 0.674 nan 8.360 nan 0.000 0.453 8 I N 0.089 120.747 120.570 0.146 0.000 2.756 8 I HA -0.067 4.103 4.170 -0.000 0.000 0.262 8 I C 1.834 178.093 176.117 0.237 0.000 1.225 8 I CA 1.172 62.583 61.300 0.186 0.000 1.472 8 I CB -0.418 37.740 38.000 0.264 0.000 1.094 8 I HN 0.193 nan 8.210 nan 0.000 0.454 9 A N -0.131 122.872 122.820 0.304 0.000 2.014 9 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 9 A C 2.276 179.987 177.584 0.211 0.000 1.163 9 A CA 1.261 53.508 52.037 0.351 0.000 0.652 9 A CB -0.483 18.714 19.000 0.329 0.000 0.808 9 A HN 0.420 nan 8.150 nan 0.000 0.449 10 K N -0.309 120.151 120.400 0.100 0.000 2.063 10 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 10 K C -0.830 175.748 176.600 -0.038 0.000 1.048 10 K CA 1.751 58.060 56.287 0.038 0.000 0.928 10 K CB -1.008 31.502 32.500 0.017 0.000 0.713 10 K HN 0.364 nan 8.250 nan 0.000 0.442 11 P HA -0.135 nan 4.420 nan 0.000 0.218 11 P C 0.891 177.955 177.300 -0.393 0.000 1.149 11 P CA 1.264 64.154 63.100 -0.349 0.000 0.817 11 P CB -0.014 31.332 31.700 -0.591 0.000 0.785 12 F N -1.166 118.682 119.950 -0.169 0.000 2.206 12 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 12 F C 2.338 178.161 175.800 0.039 0.000 1.090 12 F CA 0.853 58.776 58.000 -0.127 0.000 1.323 12 F CB -1.562 37.286 39.000 -0.253 0.000 1.028 12 F HN -0.284 nan 8.300 nan 0.000 0.492 13 V N -0.586 119.479 119.914 0.251 0.000 2.307 13 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 13 V C 2.294 178.507 176.094 0.199 0.000 1.045 13 V CA 2.360 64.845 62.300 0.309 0.000 1.024 13 V CB -1.138 30.817 31.823 0.219 0.000 0.651 13 V HN 0.352 nan 8.190 nan 0.000 0.449 14 T N 0.543 115.150 114.554 0.089 0.000 2.684 14 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 14 T C 2.063 176.781 174.700 0.029 0.000 1.036 14 T CA 1.834 63.960 62.100 0.043 0.000 1.148 14 T CB -0.454 68.408 68.868 -0.010 0.000 0.863 14 T HN 0.575 nan 8.240 nan 0.000 0.436 15 A N 1.121 123.940 122.820 -0.001 0.000 1.902 15 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 15 A C 2.572 180.167 177.584 0.018 0.000 1.181 15 A CA 2.084 54.113 52.037 -0.012 0.000 0.623 15 A CB -1.221 17.748 19.000 -0.052 0.000 0.818 15 A HN 0.480 nan 8.150 nan 0.000 0.443 16 T N 0.329 114.912 114.554 0.048 0.000 2.674 16 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 16 T C 2.234 176.931 174.700 -0.006 0.000 1.039 16 T CA 2.399 64.497 62.100 -0.003 0.000 1.150 16 T CB -0.812 68.008 68.868 -0.081 0.000 0.864 16 T HN 0.822 nan 8.240 nan 0.000 0.427 17 T N 0.818 115.408 114.554 0.060 0.000 2.746 17 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 17 T C 1.926 176.660 174.700 0.056 0.000 1.039 17 T CA 1.593 63.746 62.100 0.088 0.000 1.142 17 T CB -0.567 68.391 68.868 0.149 0.000 0.866 17 T HN 0.276 nan 8.240 nan 0.000 0.444 18 N N 0.957 119.681 118.700 0.040 0.000 2.106 18 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 18 N C 1.818 177.336 175.510 0.014 0.000 1.029 18 N CA 1.285 54.350 53.050 0.024 0.000 0.848 18 N CB -0.580 37.914 38.487 0.012 0.000 1.007 18 N HN 0.304 nan 8.380 nan 0.000 0.423 19 V N 0.863 120.781 119.914 0.006 0.000 2.295 19 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 19 V C 2.318 178.409 176.094 -0.005 0.000 1.049 19 V CA 1.055 63.353 62.300 -0.003 0.000 1.024 19 V CB -0.527 31.290 31.823 -0.009 0.000 0.648 19 V HN 0.373 nan 8.190 nan 0.000 0.447 20 L N -0.095 121.127 121.223 -0.002 0.000 2.046 20 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 20 L C 2.675 179.556 176.870 0.018 0.000 1.077 20 L CA 2.361 57.201 54.840 0.000 0.000 0.747 20 L CB -1.329 40.741 42.059 0.019 0.000 0.896 20 L HN 0.477 nan 8.230 nan 0.000 0.432 21 S N -0.713 115.006 115.700 0.031 0.000 2.355 21 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 21 S C 1.332 175.944 174.600 0.019 0.000 1.031 21 S CA 1.192 59.412 58.200 0.034 0.000 0.993 21 S CB -0.229 62.995 63.200 0.040 0.000 0.859 21 S HN 0.656 nan 8.310 nan 0.000 0.453 25 G N -0.099 108.705 108.800 0.007 0.000 2.225 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.267 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.267 25 G C 0.012 174.944 174.900 0.053 0.000 1.024 25 G CA 0.888 46.003 45.100 0.026 0.000 0.784 25 G HN 0.911 nan 8.290 nan 0.000 0.507 26 I N -0.347 120.259 120.570 0.060 0.000 2.509 26 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 26 I C 0.172 176.353 176.117 0.107 0.000 1.020 26 I CA -0.724 60.638 61.300 0.104 0.000 1.088 26 I CB 1.944 40.014 38.000 0.117 0.000 1.267 26 I HN 0.041 nan 8.210 nan 0.000 0.430 27 Q N 6.984 126.857 119.800 0.121 0.000 2.466 27 Q HA 0.350 4.690 4.340 -0.000 0.000 0.242 27 Q C -2.421 173.676 176.000 0.162 0.000 1.046 27 Q CA -1.841 54.033 55.803 0.119 0.000 0.841 27 Q CB 1.036 29.827 28.738 0.089 0.000 1.193 27 Q HN 0.277 nan 8.270 nan 0.000 0.508 28 P HA 0.186 nan 4.420 nan 0.000 0.280 28 P C -0.613 176.852 177.300 0.275 0.000 1.244 28 P CA -0.162 63.107 63.100 0.282 0.000 0.784 28 P CB 0.878 32.763 31.700 0.308 0.000 0.913 29 I N 5.173 125.879 120.570 0.225 0.000 2.306 29 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 29 I C -2.073 174.089 176.117 0.075 0.000 1.036 29 I CA -2.434 58.946 61.300 0.133 0.000 1.221 29 I CB 1.202 39.243 38.000 0.068 0.000 1.385 29 I HN 0.133 nan 8.210 nan 0.000 0.472 30 P HA 0.184 nan 4.420 nan 0.000 0.276 30 P C 0.161 177.303 177.300 -0.264 0.000 1.230 30 P CA -0.049 62.850 63.100 -0.334 0.000 0.776 30 P CB 1.098 32.675 31.700 -0.206 0.000 0.888 31 G N 2.106 110.692 108.800 -0.357 0.000 2.568 31 G HA2 0.237 4.197 3.960 -0.000 0.000 0.293 31 G HA3 0.237 4.197 3.960 -0.000 0.000 0.293 31 G C -0.580 174.222 174.900 -0.164 0.000 1.347 31 G CA -0.492 44.491 45.100 -0.195 0.000 1.039 31 G HN 0.396 nan 8.290 nan 0.000 0.523 32 Q N 0.531 120.285 119.800 -0.076 0.000 2.304 32 Q HA 0.197 4.537 4.340 -0.000 0.000 0.260 32 Q C -2.107 173.906 176.000 0.021 0.000 0.965 32 Q CA -1.196 54.590 55.803 -0.028 0.000 0.898 32 Q CB 1.364 30.099 28.738 -0.005 0.000 1.196 32 Q HN 0.178 nan 8.270 nan 0.000 0.402 33 P HA 0.010 nan 4.420 nan 0.000 0.269 33 P C -1.213 176.122 177.300 0.057 0.000 1.209 33 P CA 0.310 63.394 63.100 -0.026 0.000 0.776 33 P CB 0.227 31.918 31.700 -0.014 0.000 0.876 34 Y N -1.151 119.095 120.300 -0.089 0.000 2.588 34 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 34 Y C -1.135 174.697 175.900 -0.113 0.000 1.065 34 Y CA -1.730 56.318 58.100 -0.086 0.000 1.038 34 Y CB 0.484 38.898 38.460 -0.078 0.000 1.297 34 Y HN -0.014 nan 8.280 nan 0.000 0.467 35 V N 3.163 123.104 119.914 0.044 0.000 2.488 35 V HA 0.187 4.307 4.120 -0.000 0.000 0.277 35 V C 0.088 176.224 176.094 0.070 0.000 1.046 35 V CA -0.917 61.354 62.300 -0.048 0.000 0.986 35 V CB 0.638 32.442 31.823 -0.030 0.000 0.989 35 V HN 0.694 nan 8.190 nan 0.000 0.475 36 K N 3.083 123.458 120.400 -0.042 0.000 2.448 36 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 36 K C 0.805 177.440 176.600 0.058 0.000 1.009 36 K CA -0.146 56.178 56.287 0.062 0.000 0.995 36 K CB 0.796 33.282 32.500 -0.024 0.000 0.917 36 K HN 0.476 nan 8.250 nan 0.000 0.481 37 K N 1.138 121.587 120.400 0.081 0.000 2.354 37 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 37 K C 0.342 176.957 176.600 0.027 0.000 1.045 37 K CA 0.170 56.479 56.287 0.037 0.000 1.026 37 K CB -0.026 32.488 32.500 0.023 0.000 0.866 37 K HN 0.565 nan 8.250 nan 0.000 0.530 38 N N 1.959 120.682 118.700 0.038 0.000 2.482 38 N HA 0.142 4.882 4.740 -0.000 0.000 0.279 38 N C 0.434 175.959 175.510 0.026 0.000 1.182 38 N CA -0.347 52.720 53.050 0.029 0.000 0.969 38 N CB 0.821 39.328 38.487 0.034 0.000 1.201 38 N HN 0.229 nan 8.380 nan 0.000 0.523 39 N N -1.226 117.486 118.700 0.021 0.000 2.336 39 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 39 N C -0.185 175.339 175.510 0.024 0.000 1.113 39 N CA -0.085 52.977 53.050 0.020 0.000 0.858 39 N CB 0.003 38.499 38.487 0.014 0.000 0.970 39 N HN 0.280 nan 8.380 nan 0.000 0.471 40 V N -4.677 115.253 119.914 0.027 0.000 3.114 40 V HA 0.949 5.069 4.120 -0.000 0.000 0.308 40 V C -1.129 174.985 176.094 0.033 0.000 1.168 40 V CA -1.444 60.872 62.300 0.026 0.000 1.015 40 V CB 1.334 33.169 31.823 0.020 0.000 1.050 40 V HN 0.154 nan 8.190 nan 0.000 0.433 41 A N 2.084 124.924 122.820 0.032 0.000 2.331 41 A HA 0.815 5.135 4.320 -0.000 0.000 0.320 41 A C -0.425 177.157 177.584 -0.004 0.000 1.138 41 A CA -0.730 51.324 52.037 0.029 0.000 0.790 41 A CB 1.364 20.390 19.000 0.043 0.000 1.206 41 A HN 1.023 nan 8.150 nan 0.000 0.470 42 K N 2.046 122.430 120.400 -0.027 0.000 2.182 42 K HA 0.685 5.005 4.320 -0.000 0.000 0.262 42 K C 0.140 176.661 176.600 -0.132 0.000 0.957 42 K CA 0.057 56.291 56.287 -0.088 0.000 0.842 42 K CB 1.512 33.982 32.500 -0.050 0.000 1.099 42 K HN 1.053 nan 8.250 nan 0.000 0.438 43 G N 1.719 110.333 108.800 -0.310 0.000 2.490 43 G HA2 0.104 4.064 3.960 -0.000 0.000 0.308 43 G HA3 0.104 4.064 3.960 -0.000 0.000 0.308 43 G C -0.901 173.765 174.900 -0.390 0.000 1.286 43 G CA -0.454 44.499 45.100 -0.244 0.000 0.825 43 G HN 0.575 nan 8.290 nan 0.000 0.479 44 D N -1.323 119.021 120.400 -0.094 0.000 2.470 44 D HA 0.245 4.885 4.640 -0.000 0.000 0.238 44 D C 0.378 176.840 176.300 0.271 0.000 1.054 44 D CA 0.725 54.762 54.000 0.063 0.000 0.896 44 D CB 1.817 42.662 40.800 0.074 0.000 1.118 44 D HN 0.179 nan 8.370 nan 0.000 0.497 45 V N 0.958 121.061 119.914 0.315 0.000 2.623 45 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 45 V C -0.453 175.899 176.094 0.430 0.000 1.054 45 V CA -0.565 61.945 62.300 0.351 0.000 0.882 45 V CB 2.176 34.105 31.823 0.176 0.000 1.002 45 V HN -0.111 nan 8.190 nan 0.000 0.424 46 S N 2.293 118.215 115.700 0.370 0.000 2.634 46 S HA 0.974 5.444 4.470 -0.000 0.000 0.296 46 S C -0.325 174.374 174.600 0.165 0.000 1.104 46 S CA -0.384 57.983 58.200 0.279 0.000 0.920 46 S CB 2.172 65.562 63.200 0.316 0.000 1.111 46 S HN 1.191 nan 8.310 nan 0.000 0.493 47 A N 0.673 123.571 122.820 0.130 0.000 2.539 47 A HA 0.900 5.220 4.320 -0.000 0.000 0.296 47 A C -1.452 176.171 177.584 0.064 0.000 1.073 47 A CA -0.789 51.299 52.037 0.085 0.000 0.700 47 A CB 1.669 20.730 19.000 0.101 0.000 1.296 47 A HN 0.838 nan 8.150 nan 0.000 0.405 48 V N 1.144 121.087 119.914 0.047 0.000 2.932 48 V HA 0.787 4.907 4.120 -0.000 0.000 0.307 48 V C -1.644 174.482 176.094 0.054 0.000 1.147 48 V CA -0.388 61.944 62.300 0.054 0.000 0.951 48 V CB 1.878 33.710 31.823 0.015 0.000 1.031 48 V HN 1.658 nan 8.190 nan 0.000 0.426 49 V N 5.746 125.705 119.914 0.074 0.000 2.711 49 V HA 0.869 4.989 4.120 -0.000 0.000 0.304 49 V C 0.312 176.454 176.094 0.080 0.000 1.097 49 V CA 0.429 62.769 62.300 0.066 0.000 0.906 49 V CB 1.797 33.655 31.823 0.058 0.000 1.015 49 V HN 1.263 nan 8.190 nan 0.000 0.427 50 G N 6.107 114.951 108.800 0.074 0.000 2.503 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.257 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.257 50 G C -0.495 174.459 174.900 0.091 0.000 1.214 50 G CA -0.202 44.950 45.100 0.086 0.000 0.839 50 G HN 1.344 nan 8.290 nan 0.000 0.559 51 I N -1.014 119.624 120.570 0.112 0.000 2.730 51 I HA 0.893 5.063 4.170 -0.000 0.000 0.298 51 I C -0.170 176.088 176.117 0.235 0.000 1.089 51 I CA -0.911 60.482 61.300 0.155 0.000 1.041 51 I CB 2.712 40.755 38.000 0.073 0.000 1.235 51 I HN 0.660 nan 8.210 nan 0.000 0.423 52 T N 0.763 115.489 114.554 0.288 0.000 2.838 52 T HA 0.936 5.286 4.350 -0.000 0.000 0.292 52 T C 0.200 175.027 174.700 0.212 0.000 1.113 52 T CA -0.124 62.116 62.100 0.233 0.000 1.008 52 T CB 1.468 70.412 68.868 0.125 0.000 1.259 52 T HN 1.952 nan 8.240 nan 0.000 0.520 53 G N 1.103 109.935 108.800 0.053 0.000 2.955 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.230 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.230 53 G C 0.615 175.389 174.900 -0.210 0.000 1.587 53 G CA 1.167 46.217 45.100 -0.083 0.000 1.216 53 G HN 1.267 nan 8.290 nan 0.000 0.527 54 H N 1.825 120.517 119.070 -0.631 0.000 2.353 54 H HA 0.201 4.757 4.556 -0.000 0.000 0.298 54 H C 1.075 176.240 175.328 -0.272 0.000 1.103 54 H CA 2.511 58.226 56.048 -0.554 0.000 1.293 54 H CB -0.003 29.236 29.762 -0.872 0.000 1.372 54 H HN 0.460 nan 8.280 nan 0.000 0.501 55 K N -0.072 120.239 120.400 -0.149 0.000 2.509 55 K HA 0.264 4.584 4.320 -0.000 0.000 0.266 55 K C -1.096 175.655 176.600 0.252 0.000 0.987 55 K CA -1.090 55.257 56.287 0.100 0.000 0.868 55 K CB 1.797 34.443 32.500 0.242 0.000 1.421 55 K HN 0.084 nan 8.250 nan 0.000 0.444 56 N N 0.155 118.959 118.700 0.173 0.000 2.473 56 N HA 0.585 5.325 4.740 -0.000 0.000 0.291 56 N C -0.238 175.380 175.510 0.180 0.000 1.083 56 N CA -0.117 53.037 53.050 0.174 0.000 0.951 56 N CB 1.821 40.368 38.487 0.101 0.000 1.164 56 N HN 0.835 nan 8.380 nan 0.000 0.480 57 G N -0.844 108.057 108.800 0.169 0.000 2.435 57 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 57 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 57 G C -1.637 173.330 174.900 0.111 0.000 1.240 57 G CA -0.271 44.906 45.100 0.128 0.000 0.872 57 G HN 0.544 nan 8.290 nan 0.000 0.480 58 S N -1.466 114.282 115.700 0.079 0.000 2.552 58 S HA 0.690 5.160 4.470 -0.000 0.000 0.272 58 S C -1.774 172.858 174.600 0.055 0.000 1.150 58 S CA -0.640 57.627 58.200 0.112 0.000 0.849 58 S CB 1.237 64.584 63.200 0.245 0.000 1.113 58 S HN 0.757 nan 8.310 nan 0.000 0.458 59 I N 3.287 123.919 120.570 0.103 0.000 2.436 59 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 59 I C -0.147 176.059 176.117 0.147 0.000 1.010 59 I CA -0.500 60.848 61.300 0.079 0.000 1.098 59 I CB 2.142 40.202 38.000 0.100 0.000 1.266 59 I HN 0.664 nan 8.210 nan 0.000 0.434 60 S N 5.152 120.952 115.700 0.166 0.000 2.599 60 S HA 0.886 5.356 4.470 -0.000 0.000 0.294 60 S C -0.893 173.760 174.600 0.088 0.000 1.094 60 S CA -0.713 57.580 58.200 0.154 0.000 0.931 60 S CB 2.386 65.720 63.200 0.223 0.000 1.093 60 S HN 0.296 nan 8.310 nan 0.000 0.488 61 V N 1.160 121.092 119.914 0.029 0.000 2.686 61 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 61 V C -0.636 175.371 176.094 -0.144 0.000 1.065 61 V CA -0.512 61.725 62.300 -0.104 0.000 0.894 61 V CB 1.821 33.492 31.823 -0.252 0.000 1.004 61 V HN 1.041 nan 8.190 nan 0.000 0.424 62 T N 5.169 119.627 114.554 -0.159 0.000 2.809 62 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 62 T C -0.862 173.781 174.700 -0.095 0.000 0.992 62 T CA -0.122 61.950 62.100 -0.048 0.000 0.957 62 T CB 0.629 69.516 68.868 0.032 0.000 0.942 62 T HN 0.314 nan 8.240 nan 0.000 0.439 63 F N 1.988 122.010 119.950 0.120 0.000 2.492 63 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 63 F C 1.415 177.264 175.800 0.082 0.000 1.079 63 F CA -1.003 57.070 58.000 0.121 0.000 0.967 63 F CB 1.313 40.331 39.000 0.030 0.000 1.169 63 F HN 0.489 nan 8.300 nan 0.000 0.472 64 T N -1.510 113.230 114.554 0.309 0.000 2.856 64 T HA 0.152 4.502 4.350 -0.000 0.000 0.306 64 T C 1.071 175.868 174.700 0.163 0.000 1.062 64 T CA -0.629 61.583 62.100 0.187 0.000 1.083 64 T CB 0.860 69.826 68.868 0.164 0.000 0.984 64 T HN 0.826 nan 8.240 nan 0.000 0.542 65 K N 0.897 121.355 120.400 0.096 0.000 2.097 65 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 65 K C 2.249 178.865 176.600 0.028 0.000 1.049 65 K CA 1.264 57.583 56.287 0.053 0.000 0.933 65 K CB -0.315 32.208 32.500 0.038 0.000 0.717 65 K HN 0.724 nan 8.250 nan 0.000 0.442 66 Q N 0.813 120.648 119.800 0.058 0.000 2.061 66 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 66 Q C 2.250 178.275 176.000 0.042 0.000 0.984 66 Q CA 2.057 57.896 55.803 0.059 0.000 0.846 66 Q CB -0.229 28.571 28.738 0.103 0.000 0.902 66 Q HN 0.551 nan 8.270 nan 0.000 0.421 67 C N -0.189 119.170 119.300 0.098 0.000 2.466 67 C HA 0.059 4.519 4.460 -0.000 0.000 0.278 67 C C 2.833 177.705 174.990 -0.196 0.000 1.288 67 C CA 0.948 60.017 59.018 0.086 0.000 1.722 67 C CB -1.183 26.752 27.740 0.325 0.000 2.017 67 C HN 0.676 nan 8.230 nan 0.000 0.488 68 A N 0.410 123.064 122.820 -0.276 0.000 1.902 68 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 68 A C 2.053 179.430 177.584 -0.345 0.000 1.181 68 A CA 1.979 53.694 52.037 -0.538 0.000 0.623 68 A CB -0.717 18.078 19.000 -0.342 0.000 0.818 68 A HN 0.658 nan 8.150 nan 0.000 0.443 69 I N -0.317 120.130 120.570 -0.205 0.000 2.226 69 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 69 I C 2.943 178.930 176.117 -0.217 0.000 1.100 69 I CA 1.056 62.255 61.300 -0.169 0.000 1.374 69 I CB -0.279 37.660 38.000 -0.102 0.000 1.057 69 I HN 0.369 nan 8.210 nan 0.000 0.413 70 A N 0.241 122.888 122.820 -0.288 0.000 1.930 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 70 A C 2.415 179.807 177.584 -0.319 0.000 1.175 70 A CA 1.549 53.331 52.037 -0.425 0.000 0.627 70 A CB -0.856 17.619 19.000 -0.875 0.000 0.815 70 A HN 0.237 nan 8.150 nan 0.000 0.443 71 V N -0.375 119.349 119.914 -0.317 0.000 2.295 71 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 71 V C 2.569 178.528 176.094 -0.226 0.000 1.049 71 V CA 1.996 64.126 62.300 -0.284 0.000 1.024 71 V CB -0.744 30.820 31.823 -0.432 0.000 0.648 71 V HN 0.373 nan 8.190 nan 0.000 0.447 72 V N -0.317 119.457 119.914 -0.233 0.000 2.358 72 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 72 V C 2.417 178.435 176.094 -0.128 0.000 1.047 72 V CA 1.955 64.155 62.300 -0.167 0.000 1.035 72 V CB -0.719 31.011 31.823 -0.155 0.000 0.658 72 V HN 0.521 nan 8.190 nan 0.000 0.452 73 K N 0.411 120.730 120.400 -0.135 0.000 2.063 73 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 73 K C 1.301 177.847 176.600 -0.090 0.000 1.048 73 K CA 1.125 57.349 56.287 -0.104 0.000 0.928 73 K CB -0.334 32.101 32.500 -0.109 0.000 0.713 73 K HN 0.511 nan 8.250 nan 0.000 0.442 77 G N 1.180 109.958 108.800 -0.037 0.000 2.273 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 77 G C 0.698 175.581 174.900 -0.028 0.000 1.047 77 G CA 1.582 46.665 45.100 -0.028 0.000 0.869 77 G HN 1.038 nan 8.290 nan 0.000 0.502 78 D N -1.570 118.809 120.400 -0.035 0.000 3.059 78 D HA -0.193 4.447 4.640 -0.000 0.000 0.213 78 D C 0.616 176.899 176.300 -0.030 0.000 1.144 78 D CA 2.164 56.144 54.000 -0.034 0.000 0.975 78 D CB -2.163 38.622 40.800 -0.025 0.000 1.125 78 D HN 1.900 nan 8.370 nan 0.000 0.412 79 D N -0.872 119.511 120.400 -0.029 0.000 2.781 79 D HA 0.485 5.125 4.640 -0.000 0.000 0.254 79 D C 0.120 176.403 176.300 -0.028 0.000 1.213 79 D CA -0.652 53.333 54.000 -0.025 0.000 0.994 79 D CB 0.054 40.842 40.800 -0.020 0.000 1.019 79 D HN 0.671 nan 8.370 nan 0.000 0.514 80 I N 1.591 122.142 120.570 -0.032 0.000 2.436 80 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 80 I C 1.158 177.258 176.117 -0.027 0.000 1.083 80 I CA 0.064 61.343 61.300 -0.035 0.000 1.372 80 I CB 1.192 39.167 38.000 -0.041 0.000 1.408 80 I HN 0.363 nan 8.210 nan 0.000 0.516 81 Q N 3.325 123.110 119.800 -0.025 0.000 2.392 81 Q HA 0.089 4.429 4.340 -0.000 0.000 0.219 81 Q C -0.275 175.714 176.000 -0.020 0.000 0.895 81 Q CA 0.399 56.190 55.803 -0.020 0.000 0.929 81 Q CB 0.885 29.612 28.738 -0.018 0.000 1.077 81 Q HN 0.572 nan 8.270 nan 0.000 0.532 82 D N -0.009 120.377 120.400 -0.023 0.000 2.452 82 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 82 D C -0.067 176.217 176.300 -0.026 0.000 1.366 82 D CA -0.318 53.669 54.000 -0.021 0.000 0.986 82 D CB 1.143 41.931 40.800 -0.019 0.000 1.420 82 D HN -0.067 nan 8.370 nan 0.000 0.583 83 I N 4.415 124.969 120.570 -0.027 0.000 2.335 83 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 83 I C 1.557 177.655 176.117 -0.032 0.000 1.129 83 I CA 1.216 62.496 61.300 -0.033 0.000 1.402 83 I CB 0.009 37.991 38.000 -0.030 0.000 1.069 83 I HN 0.530 nan 8.210 nan 0.000 0.424 84 I N -0.195 120.361 120.570 -0.025 0.000 2.162 84 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 84 I C 2.464 178.566 176.117 -0.026 0.000 1.076 84 I CA 1.305 62.591 61.300 -0.023 0.000 1.353 84 I CB -1.655 36.334 38.000 -0.018 0.000 1.063 84 I HN 0.294 nan 8.210 nan 0.000 0.408 85 Q N 1.360 121.145 119.800 -0.024 0.000 2.096 85 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 85 Q C 1.727 177.709 176.000 -0.030 0.000 0.982 85 Q CA 1.909 57.698 55.803 -0.024 0.000 0.850 85 Q CB -0.179 28.546 28.738 -0.021 0.000 0.901 85 Q HN 0.408 nan 8.270 nan 0.000 0.422 86 D N -1.144 119.235 120.400 -0.035 0.000 2.144 86 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 86 D C 1.664 177.930 176.300 -0.056 0.000 0.978 86 D CA 1.645 55.619 54.000 -0.044 0.000 0.833 86 D CB -0.317 40.455 40.800 -0.047 0.000 0.961 86 D HN 0.298 nan 8.370 nan 0.000 0.470 87 T N 0.882 115.401 114.554 -0.057 0.000 2.737 87 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 87 T C 1.838 176.505 174.700 -0.054 0.000 1.038 87 T CA 1.163 63.221 62.100 -0.070 0.000 1.144 87 T CB -0.004 68.826 68.868 -0.063 0.000 0.866 87 T HN 0.169 nan 8.240 nan 0.000 0.434 88 K N 0.869 121.247 120.400 -0.037 0.000 2.020 88 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 88 K C 1.810 178.394 176.600 -0.027 0.000 1.050 88 K CA 2.047 58.318 56.287 -0.027 0.000 0.929 88 K CB -0.179 32.308 32.500 -0.022 0.000 0.714 88 K HN 0.190 nan 8.250 nan 0.000 0.443 89 D N -0.000 120.381 120.400 -0.031 0.000 2.097 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 89 D C 1.843 178.121 176.300 -0.036 0.000 0.984 89 D CA 1.509 55.492 54.000 -0.029 0.000 0.826 89 D CB -0.290 40.493 40.800 -0.029 0.000 0.973 89 D HN 0.401 nan 8.370 nan 0.000 0.460 90 A N 0.616 123.404 122.820 -0.052 0.000 1.854 90 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 90 A C 2.526 180.068 177.584 -0.070 0.000 1.192 90 A CA 1.097 53.094 52.037 -0.067 0.000 0.611 90 A CB -0.755 18.190 19.000 -0.092 0.000 0.832 90 A HN 0.125 nan 8.150 nan 0.000 0.442 91 V N 0.179 120.046 119.914 -0.078 0.000 2.427 91 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 91 V C 2.787 178.880 176.094 -0.001 0.000 1.051 91 V CA 1.779 64.049 62.300 -0.050 0.000 1.048 91 V CB -1.453 30.341 31.823 -0.048 0.000 0.666 91 V HN 0.615 nan 8.190 nan 0.000 0.456 92 G N -0.139 108.656 108.800 -0.008 0.000 2.446 92 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 92 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 92 G C 1.515 176.416 174.900 0.001 0.000 1.168 92 G CA 1.156 46.258 45.100 0.002 0.000 0.771 92 G HN 0.531 nan 8.290 nan 0.000 0.551 93 E N 0.232 120.426 120.200 -0.010 0.000 2.072 93 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 93 E C 2.639 179.235 176.600 -0.008 0.000 0.985 93 E CA 0.859 57.252 56.400 -0.010 0.000 0.801 93 E CB -0.485 29.204 29.700 -0.018 0.000 0.750 93 E HN 0.170 nan 8.360 nan 0.000 0.452 94 V N 0.458 120.365 119.914 -0.012 0.000 2.324 94 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 94 V C 2.283 178.385 176.094 0.013 0.000 1.060 94 V CA 2.309 64.606 62.300 -0.006 0.000 1.042 94 V CB -0.889 30.927 31.823 -0.010 0.000 0.650 94 V HN 0.389 nan 8.190 nan 0.000 0.450 95 T N -0.727 113.843 114.554 0.027 0.000 2.737 95 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 95 T C 1.143 175.860 174.700 0.027 0.000 1.038 95 T CA 0.617 62.739 62.100 0.037 0.000 1.144 95 T CB -0.310 68.588 68.868 0.049 0.000 0.866 95 T HN 0.391 nan 8.240 nan 0.000 0.434 99 S N 1.350 117.058 115.700 0.014 0.000 2.359 99 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 99 S C 1.944 176.529 174.600 -0.025 0.000 1.035 99 S CA 2.418 60.622 58.200 0.006 0.000 1.018 99 S CB -0.526 62.688 63.200 0.024 0.000 0.876 99 S HN 0.546 nan 8.310 nan 0.000 0.448 100 G N 0.292 109.083 108.800 -0.016 0.000 2.421 100 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 100 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 100 G C 1.500 176.375 174.900 -0.042 0.000 1.171 100 G CA 0.805 45.893 45.100 -0.019 0.000 0.775 100 G HN 0.624 nan 8.290 nan 0.000 0.543 101 Q N 0.045 119.815 119.800 -0.050 0.000 2.123 101 Q HA 0.118 4.458 4.340 -0.000 0.000 0.199 101 Q C 3.008 178.934 176.000 -0.124 0.000 0.966 101 Q CA 0.923 56.686 55.803 -0.067 0.000 0.845 101 Q CB -0.177 28.532 28.738 -0.049 0.000 0.907 101 Q HN 0.471 nan 8.270 nan 0.000 0.439 102 A N 1.428 124.144 122.820 -0.173 0.000 1.902 102 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 102 A C 2.002 179.368 177.584 -0.364 0.000 1.181 102 A CA 1.220 53.036 52.037 -0.368 0.000 0.623 102 A CB -0.331 18.365 19.000 -0.506 0.000 0.818 102 A HN 0.191 nan 8.150 nan 0.000 0.443 103 R N -0.587 119.782 120.500 -0.218 0.000 2.115 103 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 103 R C 2.438 178.703 176.300 -0.058 0.000 1.111 103 R CA 0.981 57.012 56.100 -0.114 0.000 0.976 103 R CB -0.407 29.884 30.300 -0.014 0.000 0.870 103 R HN 0.511 nan 8.270 nan 0.000 0.445 104 A N 1.375 124.153 122.820 -0.069 0.000 1.902 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 104 A C 2.358 179.900 177.584 -0.070 0.000 1.181 104 A CA 1.722 53.729 52.037 -0.051 0.000 0.623 104 A CB -0.567 18.405 19.000 -0.045 0.000 0.818 104 A HN 0.381 nan 8.150 nan 0.000 0.443 105 A N -0.474 122.276 122.820 -0.116 0.000 1.930 105 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 105 A C 2.143 179.649 177.584 -0.130 0.000 1.175 105 A CA 1.344 53.304 52.037 -0.128 0.000 0.627 105 A CB -0.542 18.356 19.000 -0.169 0.000 0.815 105 A HN 0.455 nan 8.150 nan 0.000 0.443 106 L N -0.734 120.394 121.223 -0.157 0.000 2.083 106 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 106 L C 2.884 179.741 176.870 -0.021 0.000 1.083 106 L CA 1.479 56.270 54.840 -0.082 0.000 0.752 106 L CB -0.364 41.680 42.059 -0.024 0.000 0.899 106 L HN 0.471 nan 8.230 nan 0.000 0.433 107 S N -0.789 114.906 115.700 -0.009 0.000 2.399 107 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 107 S C 0.981 175.560 174.600 -0.036 0.000 1.022 107 S CA 0.679 58.870 58.200 -0.016 0.000 0.983 107 S CB -0.119 63.078 63.200 -0.005 0.000 0.803 107 S HN 0.372 nan 8.310 nan 0.000 0.480 113 F N 2.036 122.001 119.950 0.025 0.000 2.551 113 F HA 0.639 5.166 4.527 -0.000 0.000 0.316 113 F C 0.259 176.076 175.800 0.028 0.000 1.089 113 F CA -1.025 57.002 58.000 0.043 0.000 0.915 113 F CB 1.886 40.914 39.000 0.047 0.000 1.186 113 F HN 0.239 nan 8.300 nan 0.000 0.456 114 Q N 1.118 121.060 119.800 0.236 0.000 2.205 114 Q HA 0.633 4.973 4.340 -0.000 0.000 0.249 114 Q C -0.087 176.002 176.000 0.148 0.000 0.948 114 Q CA -0.695 55.195 55.803 0.145 0.000 0.895 114 Q CB 1.941 30.736 28.738 0.095 0.000 1.249 114 Q HN 0.874 nan 8.270 nan 0.000 0.458 115 G N -0.387 108.471 108.800 0.096 0.000 2.461 115 G HA2 0.648 4.608 3.960 -0.000 0.000 0.323 115 G HA3 0.648 4.608 3.960 -0.000 0.000 0.323 115 G C -0.783 174.154 174.900 0.061 0.000 1.229 115 G CA -0.262 44.884 45.100 0.076 0.000 0.941 115 G HN 0.622 nan 8.290 nan 0.000 0.477 116 A N 1.300 124.156 122.820 0.060 0.000 2.250 116 A HA 0.804 5.124 4.320 -0.000 0.000 0.283 116 A C 1.075 178.681 177.584 0.038 0.000 1.206 116 A CA 0.111 52.176 52.037 0.047 0.000 0.840 116 A CB 0.042 19.072 19.000 0.050 0.000 1.220 116 A HN 1.293 nan 8.150 nan 0.000 0.505 117 T N -0.322 114.250 114.554 0.030 0.000 2.889 117 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 117 T C -2.587 172.128 174.700 0.024 0.000 0.995 117 T CA -1.302 60.812 62.100 0.024 0.000 1.092 117 T CB 0.620 69.498 68.868 0.017 0.000 0.954 117 T HN 0.387 nan 8.240 nan 0.000 0.506 118 P HA 0.455 nan 4.420 nan 0.000 0.274 118 P C -0.701 176.608 177.300 0.015 0.000 1.246 118 P CA -0.669 62.445 63.100 0.025 0.000 0.795 118 P CB 0.633 32.349 31.700 0.026 0.000 1.006 119 S N -0.279 115.429 115.700 0.013 0.000 2.526 119 S HA 0.534 5.004 4.470 -0.000 0.000 0.293 119 S C -0.770 173.831 174.600 0.003 0.000 1.092 119 S CA -0.609 57.592 58.200 0.001 0.000 0.980 119 S CB 1.300 64.494 63.200 -0.009 0.000 1.048 119 S HN 0.110 nan 8.310 nan 0.000 0.483 120 V N 3.701 123.612 119.914 -0.006 0.000 2.459 120 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 120 V C -0.530 175.540 176.094 -0.039 0.000 1.029 120 V CA -0.489 61.809 62.300 -0.003 0.000 0.874 120 V CB 1.248 33.073 31.823 0.002 0.000 0.985 120 V HN 0.724 nan 8.190 nan 0.000 0.438 124 D N 0.852 121.324 120.400 0.120 0.000 2.458 124 D HA 0.430 5.070 4.640 -0.000 0.000 0.243 124 D C 1.468 177.802 176.300 0.057 0.000 1.146 124 D CA 1.619 55.667 54.000 0.080 0.000 0.877 124 D CB 1.250 42.079 40.800 0.048 0.000 1.176 124 D HN 1.446 nan 8.370 nan 0.000 0.461 125 G N 2.147 110.940 108.800 -0.011 0.000 2.198 125 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 125 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 125 G C 0.469 175.352 174.900 -0.030 0.000 1.025 125 G CA 0.628 45.702 45.100 -0.044 0.000 0.769 125 G HN 0.875 nan 8.290 nan 0.000 0.507 126 H N -0.638 118.448 119.070 0.026 0.000 2.660 126 H HA 0.627 5.183 4.556 0.000 0.000 0.374 126 H C 0.454 175.793 175.328 0.018 0.000 1.291 126 H CA 0.532 56.591 56.048 0.018 0.000 1.437 126 H CB 0.830 30.602 29.762 0.017 0.000 1.509 126 H HN 0.506 nan 8.280 nan 0.000 0.614 127 T N -0.329 114.325 114.554 0.167 0.000 2.887 127 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 127 T C -0.181 174.623 174.700 0.174 0.000 1.021 127 T CA -1.026 61.136 62.100 0.105 0.000 1.000 127 T CB 1.666 70.562 68.868 0.047 0.000 1.034 127 T HN 0.669 nan 8.240 nan 0.000 0.467 128 I N 1.189 121.822 120.570 0.106 0.000 2.545 128 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 128 I C -1.072 175.023 176.117 -0.037 0.000 1.040 128 I CA -0.516 60.800 61.300 0.025 0.000 1.068 128 I CB 1.965 39.974 38.000 0.014 0.000 1.251 128 I HN 0.797 nan 8.210 nan 0.000 0.424 129 S N 5.488 121.135 115.700 -0.088 0.000 2.557 129 S HA 0.508 4.978 4.470 -0.000 0.000 0.291 129 S C -0.923 173.586 174.600 -0.153 0.000 1.116 129 S CA -0.586 57.573 58.200 -0.068 0.000 0.992 129 S CB 1.033 64.222 63.200 -0.018 0.000 1.028 129 S HN 0.519 nan 8.310 nan 0.000 0.484 130 H N 1.430 120.493 119.070 -0.012 0.000 2.646 130 H HA 0.260 4.816 4.556 0.000 0.000 0.325 130 H C -0.505 174.815 175.328 -0.013 0.000 1.075 130 H CA -0.048 55.990 56.048 -0.017 0.000 1.421 130 H CB 0.988 30.726 29.762 -0.039 0.000 1.461 130 H HN 0.252 nan 8.280 nan 0.000 0.525 131 V N 4.445 124.415 119.914 0.092 0.000 2.304 131 V HA 0.216 4.336 4.120 -0.000 0.000 0.269 131 V C 0.544 176.674 176.094 0.059 0.000 1.036 131 V CA -0.054 62.278 62.300 0.054 0.000 0.840 131 V CB 0.934 32.775 31.823 0.030 0.000 1.036 131 V HN 0.825 nan 8.190 nan 0.000 0.466 132 T N 3.353 117.934 114.554 0.045 0.000 2.886 132 T HA 0.298 4.648 4.350 -0.000 0.000 0.330 132 T C 0.342 175.051 174.700 0.015 0.000 1.488 132 T CA -0.615 61.503 62.100 0.031 0.000 1.054 132 T CB 1.866 70.750 68.868 0.027 0.000 1.348 132 T HN 0.547 nan 8.240 nan 0.000 0.489 133 K N 1.061 121.468 120.400 0.011 0.000 2.400 133 K HA 0.230 4.550 4.320 -0.000 0.000 0.194 133 K C 0.727 177.324 176.600 -0.004 0.000 1.033 133 K CA 0.046 56.335 56.287 0.004 0.000 1.021 133 K CB 0.216 32.720 32.500 0.006 0.000 0.808 133 K HN 0.413 nan 8.250 nan 0.000 0.505 134 S N 2.093 117.788 115.700 -0.008 0.000 2.600 134 S HA 0.172 4.642 4.470 -0.000 0.000 0.265 134 S C -2.311 172.259 174.600 -0.050 0.000 1.325 134 S CA -1.083 57.103 58.200 -0.022 0.000 1.002 134 S CB 0.630 63.818 63.200 -0.020 0.000 0.921 134 S HN -0.007 nan 8.310 nan 0.000 0.554 135 P HA 0.215 nan 4.420 nan 0.000 0.272 135 P C -1.210 175.979 177.300 -0.186 0.000 1.223 135 P CA -0.341 62.698 63.100 -0.102 0.000 0.784 135 P CB 0.360 32.003 31.700 -0.095 0.000 0.923 136 V N 4.145 123.928 119.914 -0.218 0.000 2.427 136 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 136 V C 0.279 176.098 176.094 -0.459 0.000 1.034 136 V CA -0.545 61.544 62.300 -0.353 0.000 0.893 136 V CB 1.083 32.755 31.823 -0.251 0.000 0.982 136 V HN 0.356 nan 8.190 nan 0.000 0.452 137 I N 4.057 124.170 120.570 -0.761 0.000 2.359 137 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 137 I C 0.446 176.112 176.117 -0.752 0.000 0.987 137 I CA -0.340 60.473 61.300 -0.812 0.000 1.225 137 I CB 1.333 38.650 38.000 -1.137 0.000 1.366 137 I HN 0.703 nan 8.210 nan 0.000 0.466 138 A N 7.467 129.836 122.820 -0.752 0.000 2.350 138 A HA 0.887 5.207 4.320 -0.000 0.000 0.324 138 A C -0.668 176.553 177.584 -0.605 0.000 1.118 138 A CA -0.477 51.130 52.037 -0.718 0.000 0.783 138 A CB 1.064 19.472 19.000 -0.985 0.000 1.236 138 A HN 0.573 nan 8.150 nan 0.000 0.457 139 I N 3.522 123.930 120.570 -0.270 0.000 2.439 139 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 139 I C -2.390 173.576 176.117 -0.250 0.000 1.021 139 I CA -1.894 59.270 61.300 -0.226 0.000 1.091 139 I CB 2.449 40.362 38.000 -0.146 0.000 1.242 139 I HN 0.409 nan 8.210 nan 0.000 0.439 140 P HA 0.395 nan 4.420 nan 0.000 0.284 140 P C -1.177 175.785 177.300 -0.564 0.000 1.253 140 P CA -0.251 62.723 63.100 -0.210 0.000 0.800 140 P CB 0.821 32.500 31.700 -0.035 0.000 0.961 141 F N 0.892 120.607 119.950 -0.391 0.000 2.565 141 F HA 0.466 4.993 4.527 0.000 0.000 0.313 141 F C 0.774 176.379 175.800 -0.325 0.000 1.091 141 F CA -0.715 57.002 58.000 -0.470 0.000 0.915 141 F CB 2.430 40.805 39.000 -1.042 0.000 1.208 141 F HN 0.003 nan 8.300 nan 0.000 0.453 142 K N 1.182 121.595 120.400 0.020 0.000 2.164 142 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 142 K C -0.311 176.368 176.600 0.132 0.000 0.951 142 K CA -0.732 55.591 56.287 0.060 0.000 0.844 142 K CB 2.129 34.648 32.500 0.032 0.000 1.099 142 K HN 0.790 nan 8.250 nan 0.000 0.435 143 T N -1.921 112.729 114.554 0.160 0.000 2.838 143 T HA 0.242 4.592 4.350 -0.000 0.000 0.292 143 T C 0.441 175.190 174.700 0.081 0.000 1.113 143 T CA -0.904 61.304 62.100 0.181 0.000 1.008 143 T CB 0.997 70.058 68.868 0.320 0.000 1.259 143 T HN 0.344 nan 8.240 nan 0.000 0.520 144 N N 0.323 119.020 118.700 -0.005 0.000 2.520 144 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 144 N C 0.563 175.841 175.510 -0.387 0.000 1.068 144 N CA 0.788 53.713 53.050 -0.208 0.000 0.911 144 N CB -0.317 37.983 38.487 -0.311 0.000 0.961 144 N HN 0.587 nan 8.380 nan 0.000 0.446 145 H N -0.911 118.216 119.070 0.094 0.000 2.567 145 H HA 0.391 4.947 4.556 0.000 0.000 0.267 145 H C 1.152 176.549 175.328 0.115 0.000 1.148 145 H CA 0.332 56.431 56.048 0.085 0.000 1.031 145 H CB 0.467 30.270 29.762 0.069 0.000 1.691 145 H HN 0.141 nan 8.280 nan 0.000 0.588 146 G N 1.240 110.153 108.800 0.188 0.000 2.631 146 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.504 146 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.504 146 G C -0.753 174.293 174.900 0.245 0.000 1.306 146 G CA -0.948 44.262 45.100 0.183 0.000 0.897 146 G HN 0.255 nan 8.290 nan 0.000 0.520 147 E N -0.637 119.693 120.200 0.217 0.000 2.283 147 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 147 E C -0.140 176.664 176.600 0.341 0.000 1.031 147 E CA -0.217 56.306 56.400 0.205 0.000 0.868 147 E CB 1.299 31.065 29.700 0.110 0.000 1.094 147 E HN 0.797 nan 8.360 nan 0.000 0.401 148 F N -1.817 118.229 119.950 0.160 0.000 2.685 148 F HA 0.669 5.196 4.527 0.000 0.000 0.315 148 F C -1.054 174.812 175.800 0.110 0.000 1.126 148 F CA -0.805 57.227 58.000 0.053 0.000 0.950 148 F CB 1.606 40.535 39.000 -0.119 0.000 1.360 148 F HN 0.136 nan 8.300 nan 0.000 0.469 149 T N 1.759 116.415 114.554 0.170 0.000 2.886 149 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 149 T C -1.301 173.511 174.700 0.187 0.000 1.012 149 T CA -0.635 61.548 62.100 0.138 0.000 0.982 149 T CB 1.914 70.830 68.868 0.079 0.000 1.018 149 T HN 0.610 nan 8.240 nan 0.000 0.451 150 V N 3.316 123.386 119.914 0.260 0.000 2.427 150 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 150 V C -0.038 176.105 176.094 0.082 0.000 1.034 150 V CA -0.634 61.787 62.300 0.203 0.000 0.893 150 V CB 1.562 33.583 31.823 0.330 0.000 0.982 150 V HN 0.851 nan 8.190 nan 0.000 0.452 151 E N 4.048 124.264 120.200 0.027 0.000 2.312 151 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 151 E C -1.416 175.076 176.600 -0.179 0.000 0.894 151 E CA -0.555 55.766 56.400 -0.133 0.000 0.773 151 E CB 2.919 32.559 29.700 -0.100 0.000 1.241 151 E HN 0.588 nan 8.360 nan 0.000 0.432 152 F N -0.649 118.986 119.950 -0.526 0.000 2.645 152 F HA 0.766 5.293 4.527 -0.000 0.000 0.310 152 F C -1.029 174.437 175.800 -0.556 0.000 1.102 152 F CA -1.200 56.416 58.000 -0.641 0.000 0.952 152 F CB 0.858 39.274 39.000 -0.973 0.000 1.326 152 F HN 0.646 nan 8.300 nan 0.000 0.456 153 C N 1.222 120.325 119.300 -0.328 0.000 3.090 153 C HA 0.943 5.403 4.460 -0.000 0.000 0.305 153 C C -1.487 173.511 174.990 0.014 0.000 1.292 153 C CA -1.236 57.642 59.018 -0.232 0.000 1.482 153 C CB 1.240 28.826 27.740 -0.256 0.000 1.897 153 C HN 1.113 nan 8.230 nan 0.000 0.469 154 L N 1.846 123.106 121.223 0.060 0.000 2.493 154 L HA 0.750 5.090 4.340 -0.000 0.000 0.265 154 L C -0.377 176.555 176.870 0.104 0.000 0.954 154 L CA -0.201 54.731 54.840 0.153 0.000 0.844 154 L CB 2.032 44.249 42.059 0.263 0.000 1.302 154 L HN 1.040 nan 8.230 nan 0.000 0.405 155 E N 0.000 120.262 120.200 0.104 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.437 56.400 0.061 0.000 0.976 155 E CB 0.000 29.726 29.700 0.043 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440