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 3k8b_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.938 176.094 -0.260 0.000 1.182 1 V CA 0.000 62.138 62.300 -0.270 0.000 1.235 1 V CB 0.000 31.546 31.823 -0.462 0.000 1.184 2 H N 4.970 123.834 119.070 -0.343 0.000 2.476 2 H HA 0.622 5.161 4.556 -0.029 0.000 0.328 2 H C -1.009 174.126 175.328 -0.322 0.000 1.073 2 H CA -0.119 55.791 56.048 -0.230 0.000 1.229 2 H CB 0.991 30.680 29.762 -0.122 0.000 1.432 2 H HN 0.672 nan 8.280 nan 0.000 0.477 3 W N 3.319 124.382 121.300 -0.395 0.000 2.381 3 W HA 0.335 4.977 4.660 -0.030 0.000 0.329 3 W C 0.294 176.680 176.519 -0.221 0.000 1.157 3 W CA -0.706 56.489 57.345 -0.250 0.000 1.240 3 W CB 1.383 30.699 29.460 -0.239 0.000 1.199 3 W HN 0.508 nan 8.180 nan 0.000 0.579 4 S N 1.607 117.419 115.700 0.188 0.000 2.610 4 S HA 0.515 4.968 4.470 -0.029 0.000 0.273 4 S C 0.946 175.590 174.600 0.074 0.000 1.274 4 S CA 0.017 58.285 58.200 0.113 0.000 1.023 4 S CB 1.424 64.678 63.200 0.090 0.000 0.962 4 S HN 0.607 nan 8.310 nan 0.000 0.523 5 A N 2.884 125.729 122.820 0.042 0.000 1.929 5 A HA 0.057 4.360 4.320 -0.029 0.000 0.216 5 A C 1.862 179.447 177.584 0.001 0.000 1.176 5 A CA 1.532 53.575 52.037 0.010 0.000 0.628 5 A CB -0.960 18.048 19.000 0.014 0.000 0.816 5 A HN 0.888 nan 8.150 nan 0.000 0.444 6 E N 0.250 120.458 120.200 0.014 0.000 2.106 6 E HA -0.141 4.192 4.350 -0.029 0.000 0.192 6 E C 1.943 178.542 176.600 -0.001 0.000 0.984 6 E CA 1.445 57.849 56.400 0.006 0.000 0.806 6 E CB -0.178 29.529 29.700 0.011 0.000 0.750 6 E HN 0.741 nan 8.360 nan 0.000 0.458 7 E N 0.510 120.724 120.200 0.023 0.000 2.047 7 E HA -0.172 4.160 4.350 -0.029 0.000 0.191 7 E C 1.918 178.472 176.600 -0.077 0.000 0.987 7 E CA 1.074 57.492 56.400 0.031 0.000 0.799 7 E CB -0.042 29.767 29.700 0.183 0.000 0.752 7 E HN 0.168 nan 8.360 nan 0.000 0.449 8 K N 1.009 121.346 120.400 -0.106 0.000 2.009 8 K HA -0.218 4.085 4.320 -0.029 0.000 0.210 8 K C 2.337 178.842 176.600 -0.158 0.000 1.049 8 K CA 1.632 57.783 56.287 -0.226 0.000 0.929 8 K CB -0.249 32.130 32.500 -0.202 0.000 0.714 8 K HN 0.162 nan 8.250 nan 0.000 0.440 9 Q N 1.338 121.089 119.800 -0.083 0.000 2.500 9 Q HA -0.106 4.217 4.340 -0.029 0.000 0.213 9 Q C 1.639 177.627 176.000 -0.020 0.000 0.974 9 Q CA 0.979 56.757 55.803 -0.042 0.000 0.918 9 Q CB -0.002 28.723 28.738 -0.022 0.000 0.980 9 Q HN 0.344 nan 8.270 nan 0.000 0.505 10 L N -0.156 121.046 121.223 -0.036 0.000 2.249 10 L HA 0.015 4.337 4.340 -0.029 0.000 0.207 10 L C 2.187 179.081 176.870 0.040 0.000 1.090 10 L CA 0.411 55.248 54.840 -0.003 0.000 0.802 10 L CB -0.076 41.971 42.059 -0.021 0.000 0.947 10 L HN 0.163 nan 8.230 nan 0.000 0.453 11 I N -0.730 119.748 120.570 -0.154 0.000 2.162 11 I HA -0.226 3.927 4.170 -0.029 0.000 0.238 11 I C 2.497 178.650 176.117 0.060 0.000 1.076 11 I CA 1.349 62.453 61.300 -0.327 0.000 1.353 11 I CB -0.554 36.985 38.000 -0.769 0.000 1.063 11 I HN 0.143 nan 8.210 nan 0.000 0.408 12 T N 0.689 115.218 114.554 -0.041 0.000 2.620 12 T HA -0.240 4.093 4.350 -0.029 0.000 0.267 12 T C 1.882 176.690 174.700 0.180 0.000 1.044 12 T CA 1.919 64.056 62.100 0.061 0.000 1.161 12 T CB -1.009 67.846 68.868 -0.021 0.000 0.862 12 T HN 0.623 nan 8.240 nan 0.000 0.438 13 G N 1.135 110.013 108.800 0.130 0.000 2.440 13 G HA2 -0.146 3.796 3.960 -0.029 0.000 0.218 13 G HA3 -0.146 3.796 3.960 -0.029 0.000 0.218 13 G C 1.477 176.483 174.900 0.177 0.000 1.154 13 G CA 0.357 45.535 45.100 0.130 0.000 0.767 13 G HN 0.391 nan 8.290 nan 0.000 0.552 14 L N -0.358 121.002 121.223 0.229 0.000 2.156 14 L HA 0.059 4.381 4.340 -0.029 0.000 0.208 14 L C 2.412 179.450 176.870 0.280 0.000 1.095 14 L CA 1.158 56.071 54.840 0.122 0.000 0.770 14 L CB -0.613 41.550 42.059 0.175 0.000 0.914 14 L HN 0.561 nan 8.230 nan 0.000 0.439 15 W N 1.142 122.627 121.300 0.307 0.000 2.355 15 W HA -0.166 4.477 4.660 -0.029 0.000 0.309 15 W C 1.653 178.281 176.519 0.183 0.000 1.206 15 W CA 1.373 58.898 57.345 0.299 0.000 1.284 15 W CB -0.429 29.226 29.460 0.325 0.000 1.145 15 W HN 0.278 nan 8.180 nan 0.000 0.502 16 G N 0.736 109.645 108.800 0.180 0.000 2.843 16 G HA2 -0.231 3.712 3.960 -0.029 0.000 0.205 16 G HA3 -0.231 3.712 3.960 -0.029 0.000 0.205 16 G C 1.321 176.205 174.900 -0.027 0.000 1.160 16 G CA 0.573 45.692 45.100 0.032 0.000 0.819 16 G HN 0.318 nan 8.290 nan 0.000 0.516 17 K N -0.709 119.690 120.400 -0.002 0.000 2.554 17 K HA 0.236 4.538 4.320 -0.029 0.000 0.211 17 K C -0.052 176.448 176.600 -0.167 0.000 1.226 17 K CA -0.144 56.155 56.287 0.020 0.000 1.025 17 K CB 1.080 33.739 32.500 0.264 0.000 1.021 17 K HN 0.073 nan 8.250 nan 0.000 0.600 18 V N 2.231 122.016 119.914 -0.215 0.000 2.546 18 V HA 0.111 4.213 4.120 -0.029 0.000 0.284 18 V C 0.253 176.039 176.094 -0.512 0.000 1.050 18 V CA -0.767 61.270 62.300 -0.438 0.000 0.981 18 V CB 1.348 32.939 31.823 -0.387 0.000 0.990 18 V HN 0.229 nan 8.190 nan 0.000 0.474 19 N N 2.930 121.291 118.700 -0.565 0.000 2.448 19 N HA 0.038 4.761 4.740 -0.029 0.000 0.250 19 N C 1.065 176.394 175.510 -0.301 0.000 1.136 19 N CA -0.024 52.801 53.050 -0.375 0.000 0.953 19 N CB 1.569 39.870 38.487 -0.311 0.000 1.251 19 N HN 0.716 nan 8.380 nan 0.000 0.502 20 V N 3.165 122.905 119.914 -0.290 0.000 2.594 20 V HA -0.149 3.953 4.120 -0.029 0.000 0.253 20 V C 1.804 177.842 176.094 -0.094 0.000 1.069 20 V CA 2.083 64.257 62.300 -0.209 0.000 1.082 20 V CB -0.456 31.261 31.823 -0.177 0.000 0.680 20 V HN 0.569 nan 8.190 nan 0.000 0.469 21 A N 0.439 123.204 122.820 -0.092 0.000 1.843 21 A HA -0.080 4.223 4.320 -0.029 0.000 0.213 21 A C 1.968 179.520 177.584 -0.052 0.000 1.202 21 A CA 1.625 53.629 52.037 -0.055 0.000 0.607 21 A CB -0.871 18.097 19.000 -0.053 0.000 0.847 21 A HN 0.562 nan 8.150 nan 0.000 0.445 22 D N -0.206 120.155 120.400 -0.065 0.000 2.077 22 D HA -0.133 4.490 4.640 -0.029 0.000 0.193 22 D C 2.010 178.290 176.300 -0.032 0.000 0.989 22 D CA 1.577 55.554 54.000 -0.038 0.000 0.831 22 D CB -0.912 39.884 40.800 -0.007 0.000 0.979 22 D HN 0.375 nan 8.370 nan 0.000 0.449 23 C N 0.933 120.197 119.300 -0.060 0.000 2.409 23 C HA -0.038 4.404 4.460 -0.029 0.000 0.284 23 C C 2.590 177.554 174.990 -0.043 0.000 1.354 23 C CA 0.879 59.861 59.018 -0.061 0.000 1.787 23 C CB -1.293 26.355 27.740 -0.153 0.000 1.900 23 C HN 0.458 nan 8.230 nan 0.000 0.520 24 G N 0.046 108.827 108.800 -0.031 0.000 2.425 24 G HA2 0.091 4.033 3.960 -0.029 0.000 0.213 24 G HA3 0.091 4.033 3.960 -0.029 0.000 0.213 24 G C 1.900 176.804 174.900 0.007 0.000 1.201 24 G CA 0.783 45.890 45.100 0.011 0.000 0.799 24 G HN 0.547 nan 8.290 nan 0.000 0.534 25 A N 0.826 123.641 122.820 -0.008 0.000 1.986 25 A HA -0.117 4.186 4.320 -0.029 0.000 0.220 25 A C 2.132 179.710 177.584 -0.010 0.000 1.171 25 A CA 2.272 54.303 52.037 -0.010 0.000 0.640 25 A CB -0.418 18.570 19.000 -0.020 0.000 0.811 25 A HN 0.530 nan 8.150 nan 0.000 0.451 26 E N -0.590 119.601 120.200 -0.015 0.000 2.299 26 E HA 0.163 4.496 4.350 -0.029 0.000 0.193 26 E C 1.817 178.411 176.600 -0.011 0.000 0.998 26 E CA 0.750 57.138 56.400 -0.020 0.000 0.851 26 E CB -0.210 29.471 29.700 -0.033 0.000 0.795 26 E HN 0.495 nan 8.360 nan 0.000 0.492 27 A N 0.294 123.114 122.820 0.000 0.000 2.066 27 A HA -0.006 4.296 4.320 -0.029 0.000 0.218 27 A C 1.944 179.554 177.584 0.043 0.000 1.157 27 A CA 0.634 52.684 52.037 0.021 0.000 0.670 27 A CB -0.204 18.812 19.000 0.027 0.000 0.804 27 A HN 0.368 nan 8.150 nan 0.000 0.453 28 L N -1.369 119.869 121.223 0.025 0.000 2.253 28 L HA 0.233 4.556 4.340 -0.029 0.000 0.205 28 L C 2.719 179.584 176.870 -0.009 0.000 1.078 28 L CA 1.218 56.062 54.840 0.006 0.000 0.805 28 L CB -0.372 41.678 42.059 -0.016 0.000 0.963 28 L HN 0.304 nan 8.230 nan 0.000 0.459 29 A N 0.020 122.836 122.820 -0.006 0.000 1.915 29 A HA -0.311 3.991 4.320 -0.029 0.000 0.220 29 A C 2.404 179.981 177.584 -0.011 0.000 1.198 29 A CA 2.382 54.413 52.037 -0.010 0.000 0.647 29 A CB -0.559 18.432 19.000 -0.015 0.000 0.825 29 A HN 0.449 nan 8.150 nan 0.000 0.456 30 R N -1.581 118.918 120.500 -0.003 0.000 2.080 30 R HA 0.064 4.387 4.340 -0.029 0.000 0.222 30 R C 2.150 178.467 176.300 0.029 0.000 1.107 30 R CA 0.946 57.042 56.100 -0.006 0.000 0.980 30 R CB -0.465 29.836 30.300 0.001 0.000 0.879 30 R HN 0.516 nan 8.270 nan 0.000 0.439 31 L N 0.867 122.143 121.223 0.088 0.000 2.137 31 L HA -0.175 4.147 4.340 -0.029 0.000 0.213 31 L C 1.469 178.404 176.870 0.108 0.000 1.085 31 L CA 1.805 56.748 54.840 0.172 0.000 0.760 31 L CB -0.152 41.990 42.059 0.139 0.000 0.893 31 L HN 0.094 nan 8.230 nan 0.000 0.434 32 L N -1.516 119.724 121.223 0.027 0.000 2.529 32 L HA 0.159 4.482 4.340 -0.029 0.000 0.223 32 L C 1.891 178.738 176.870 -0.039 0.000 1.113 32 L CA 0.982 55.821 54.840 -0.001 0.000 0.861 32 L CB 0.063 42.125 42.059 0.004 0.000 1.012 32 L HN 0.239 nan 8.230 nan 0.000 0.461 33 I N -2.819 117.712 120.570 -0.065 0.000 3.883 33 I HA -0.011 4.142 4.170 -0.029 0.000 0.305 33 I C 1.817 177.843 176.117 -0.152 0.000 1.247 33 I CA 0.187 61.439 61.300 -0.080 0.000 1.350 33 I CB 0.380 38.343 38.000 -0.061 0.000 1.194 33 I HN -0.158 nan 8.210 nan 0.000 0.441 34 V N -0.012 119.748 119.914 -0.257 0.000 2.591 34 V HA -0.129 3.974 4.120 -0.029 0.000 0.249 34 V C 0.033 175.617 176.094 -0.850 0.000 1.053 34 V CA 1.240 63.209 62.300 -0.553 0.000 1.068 34 V CB -0.685 30.681 31.823 -0.761 0.000 0.689 34 V HN 0.343 nan 8.190 nan 0.000 0.462 35 Y N -0.778 119.343 120.300 -0.298 0.000 2.705 35 Y HA 0.429 4.962 4.550 -0.028 0.000 0.355 35 Y C -2.240 173.169 175.900 -0.818 0.000 1.039 35 Y CA -2.308 55.328 58.100 -0.774 0.000 1.233 35 Y CB 0.695 38.514 38.460 -1.068 0.000 1.103 35 Y HN 0.104 nan 8.280 nan 0.000 0.624 36 P HA -0.091 nan 4.420 nan 0.000 0.237 36 P C 1.038 178.365 177.300 0.045 0.000 1.178 36 P CA 0.873 63.931 63.100 -0.069 0.000 0.766 36 P CB -0.103 31.620 31.700 0.039 0.000 0.876 37 W N 0.366 121.769 121.300 0.172 0.000 2.425 37 W HA -0.089 4.556 4.660 -0.026 0.000 0.277 37 W C 1.484 178.109 176.519 0.177 0.000 1.231 37 W CA 1.478 58.906 57.345 0.138 0.000 1.248 37 W CB -2.443 27.091 29.460 0.123 0.000 1.117 37 W HN -0.060 nan 8.180 nan 0.000 0.568 38 T N -1.513 113.034 114.554 -0.013 0.000 3.113 38 T HA -0.097 4.235 4.350 -0.029 0.000 0.263 38 T C 1.473 176.430 174.700 0.429 0.000 1.143 38 T CA 1.196 63.482 62.100 0.309 0.000 1.090 38 T CB -0.498 68.489 68.868 0.198 0.000 0.922 38 T HN 0.458 nan 8.240 nan 0.000 0.521 39 Q N 0.353 120.311 119.800 0.265 0.000 2.364 39 Q HA 0.029 4.352 4.340 -0.029 0.000 0.209 39 Q C 2.362 178.443 176.000 0.134 0.000 0.977 39 Q CA 0.725 56.688 55.803 0.266 0.000 0.885 39 Q CB -0.203 28.627 28.738 0.153 0.000 0.941 39 Q HN 0.538 nan 8.270 nan 0.000 0.464 40 R N -0.130 120.367 120.500 -0.006 0.000 2.189 40 R HA -0.069 4.253 4.340 -0.029 0.000 0.218 40 R C 1.008 177.080 176.300 -0.380 0.000 1.074 40 R CA 0.843 56.814 56.100 -0.214 0.000 0.991 40 R CB 0.125 30.226 30.300 -0.332 0.000 0.883 40 R HN 0.200 nan 8.270 nan 0.000 0.457 41 F N -1.356 118.443 119.950 -0.252 0.000 2.780 41 F HA 0.107 4.614 4.527 -0.034 0.000 0.299 41 F C 0.248 175.505 175.800 -0.905 0.000 1.146 41 F CA 0.343 57.996 58.000 -0.578 0.000 1.428 41 F CB 0.450 39.001 39.000 -0.748 0.000 1.115 41 F HN -0.078 nan 8.300 nan 0.000 0.583 42 F N -1.180 118.695 119.950 -0.125 0.000 2.818 42 F HA 0.423 4.936 4.527 -0.024 0.000 0.369 42 F C 1.300 176.941 175.800 -0.265 0.000 1.327 42 F CA -0.440 57.296 58.000 -0.440 0.000 1.211 42 F CB -0.097 38.597 39.000 -0.509 0.000 1.036 42 F HN -0.085 nan 8.300 nan 0.000 0.510 43 A N -0.085 122.710 122.820 -0.043 0.000 1.968 43 A HA -0.107 4.196 4.320 -0.029 0.000 0.217 43 A C 2.271 179.898 177.584 0.072 0.000 1.169 43 A CA 1.770 53.820 52.037 0.021 0.000 0.638 43 A CB -0.593 18.401 19.000 -0.009 0.000 0.812 43 A HN 0.414 nan 8.150 nan 0.000 0.446 44 S N 0.161 115.900 115.700 0.065 0.000 2.370 44 S HA -0.204 4.249 4.470 -0.029 0.000 0.226 44 S C 1.747 176.559 174.600 0.353 0.000 1.033 44 S CA 1.409 59.714 58.200 0.174 0.000 1.011 44 S CB -1.131 62.175 63.200 0.177 0.000 0.852 44 S HN 0.592 nan 8.310 nan 0.000 0.457 45 F N 2.781 122.783 119.950 0.088 0.000 2.236 45 F HA 0.040 4.552 4.527 -0.025 0.000 0.302 45 F C 2.368 178.199 175.800 0.052 0.000 1.073 45 F CA 0.266 58.307 58.000 0.069 0.000 1.336 45 F CB -0.672 38.379 39.000 0.085 0.000 1.040 45 F HN 0.602 nan 8.300 nan 0.000 0.507 46 G N 0.373 109.323 108.800 0.251 0.000 2.848 46 G HA2 -0.311 3.631 3.960 -0.029 0.000 0.246 46 G HA3 -0.311 3.631 3.960 -0.029 0.000 0.246 46 G C -0.260 174.713 174.900 0.121 0.000 1.374 46 G CA -0.150 45.036 45.100 0.144 0.000 0.982 46 G HN 0.226 nan 8.290 nan 0.000 0.563 47 N N 2.197 120.954 118.700 0.094 0.000 2.406 47 N HA 0.376 5.099 4.740 -0.029 0.000 0.274 47 N C 0.749 176.309 175.510 0.083 0.000 1.249 47 N CA 0.300 53.394 53.050 0.072 0.000 0.951 47 N CB -0.291 38.226 38.487 0.050 0.000 1.241 47 N HN 0.535 nan 8.380 nan 0.000 0.485 48 L N 1.969 123.242 121.223 0.083 0.000 3.289 48 L HA 0.168 4.491 4.340 -0.029 0.000 0.291 48 L C 1.274 178.179 176.870 0.058 0.000 1.279 48 L CA -0.174 54.714 54.840 0.080 0.000 1.025 48 L CB 0.126 42.249 42.059 0.106 0.000 1.413 48 L HN 0.415 nan 8.230 nan 0.000 0.593 49 S N -1.267 114.462 115.700 0.048 0.000 2.605 49 S HA 0.160 4.613 4.470 -0.029 0.000 0.217 49 S C 0.588 175.205 174.600 0.029 0.000 0.958 49 S CA 0.122 58.346 58.200 0.039 0.000 0.919 49 S CB 0.030 63.251 63.200 0.035 0.000 0.780 49 S HN 0.433 nan 8.310 nan 0.000 0.507 50 S N -0.818 114.898 115.700 0.026 0.000 2.547 50 S HA 0.583 5.035 4.470 -0.029 0.000 0.270 50 S C -2.901 171.706 174.600 0.011 0.000 1.150 50 S CA -1.080 57.129 58.200 0.016 0.000 0.850 50 S CB 1.250 64.458 63.200 0.012 0.000 1.118 50 S HN -0.071 nan 8.310 nan 0.000 0.461 51 P HA -0.112 nan 4.420 nan 0.000 0.215 51 P C 1.529 178.826 177.300 -0.004 0.000 1.163 51 P CA 2.297 65.393 63.100 -0.006 0.000 0.894 51 P CB -0.386 31.306 31.700 -0.013 0.000 0.791 52 T N -0.328 114.223 114.554 -0.004 0.000 2.624 52 T HA -0.261 4.071 4.350 -0.029 0.000 0.268 52 T C 1.861 176.561 174.700 0.001 0.000 1.041 52 T CA 2.073 64.170 62.100 -0.005 0.000 1.159 52 T CB -1.174 67.692 68.868 -0.004 0.000 0.863 52 T HN 0.099 nan 8.240 nan 0.000 0.434 53 A N 1.106 123.931 122.820 0.008 0.000 1.851 53 A HA -0.097 4.205 4.320 -0.029 0.000 0.216 53 A C 2.291 179.887 177.584 0.020 0.000 1.195 53 A CA 1.752 53.799 52.037 0.016 0.000 0.622 53 A CB -0.998 18.017 19.000 0.025 0.000 0.831 53 A HN 0.487 nan 8.150 nan 0.000 0.444 54 I N -0.443 120.141 120.570 0.024 0.000 2.185 54 I HA -0.278 3.874 4.170 -0.029 0.000 0.246 54 I C 2.257 178.380 176.117 0.010 0.000 1.088 54 I CA 1.017 62.332 61.300 0.026 0.000 1.347 54 I CB -0.323 37.688 38.000 0.019 0.000 1.041 54 I HN 0.227 nan 8.210 nan 0.000 0.415 55 L N 0.109 121.331 121.223 -0.001 0.000 2.056 55 L HA -0.063 4.260 4.340 -0.029 0.000 0.207 55 L C 2.486 179.348 176.870 -0.013 0.000 1.078 55 L CA 2.181 57.015 54.840 -0.011 0.000 0.749 55 L CB -2.044 40.005 42.059 -0.017 0.000 0.901 55 L HN 0.325 nan 8.230 nan 0.000 0.433 56 G N -1.284 107.510 108.800 -0.010 0.000 2.551 56 G HA2 -0.163 3.779 3.960 -0.029 0.000 0.216 56 G HA3 -0.163 3.779 3.960 -0.029 0.000 0.216 56 G C 0.921 175.811 174.900 -0.017 0.000 1.137 56 G CA -0.279 44.813 45.100 -0.014 0.000 0.798 56 G HN 0.364 nan 8.290 nan 0.000 0.536 57 N N 1.183 119.877 118.700 -0.010 0.000 2.223 57 N HA -0.036 4.686 4.740 -0.029 0.000 0.271 57 N C -1.477 174.002 175.510 -0.051 0.000 1.315 57 N CA -0.525 52.515 53.050 -0.016 0.000 0.835 57 N CB 1.529 40.023 38.487 0.013 0.000 1.066 57 N HN -0.044 nan 8.380 nan 0.000 0.486 58 P HA -0.073 nan 4.420 nan 0.000 0.215 58 P C 1.579 178.789 177.300 -0.149 0.000 1.157 58 P CA 1.419 64.470 63.100 -0.082 0.000 0.863 58 P CB 0.212 31.871 31.700 -0.068 0.000 0.787 59 M N -1.532 117.924 119.600 -0.239 0.000 2.200 59 M HA -0.107 4.356 4.480 -0.029 0.000 0.265 59 M C 1.943 177.810 176.300 -0.722 0.000 1.066 59 M CA 1.424 56.414 55.300 -0.517 0.000 1.127 59 M CB -0.708 31.471 32.600 -0.700 0.000 1.379 59 M HN -0.204 nan 8.290 nan 0.000 0.420 60 V N 0.359 120.008 119.914 -0.442 0.000 2.295 60 V HA -0.277 3.825 4.120 -0.029 0.000 0.246 60 V C 2.329 178.389 176.094 -0.056 0.000 1.049 60 V CA 1.776 64.000 62.300 -0.126 0.000 1.024 60 V CB -0.744 31.110 31.823 0.051 0.000 0.648 60 V HN 0.441 nan 8.190 nan 0.000 0.447 61 R N 0.034 120.489 120.500 -0.074 0.000 2.091 61 R HA -0.176 4.147 4.340 -0.029 0.000 0.238 61 R C 2.325 178.604 176.300 -0.035 0.000 1.136 61 R CA 1.639 57.712 56.100 -0.045 0.000 0.959 61 R CB -0.571 29.701 30.300 -0.048 0.000 0.856 61 R HN 0.555 nan 8.270 nan 0.000 0.437 62 A N -0.095 122.686 122.820 -0.065 0.000 2.016 62 A HA -0.148 4.154 4.320 -0.029 0.000 0.217 62 A C 1.803 179.413 177.584 0.044 0.000 1.162 62 A CA 1.173 53.190 52.037 -0.033 0.000 0.662 62 A CB -0.409 18.548 19.000 -0.072 0.000 0.812 62 A HN 0.293 nan 8.150 nan 0.000 0.450 63 H N -0.088 118.928 119.070 -0.091 0.000 2.284 63 H HA 0.038 4.576 4.556 -0.030 0.000 0.304 63 H C 2.281 177.662 175.328 0.089 0.000 1.069 63 H CA 1.734 57.811 56.048 0.047 0.000 1.327 63 H CB -0.802 29.071 29.762 0.184 0.000 1.387 63 H HN 0.294 nan 8.280 nan 0.000 0.498 64 G N 0.734 109.540 108.800 0.010 0.000 2.503 64 G HA2 -0.403 3.540 3.960 -0.029 0.000 0.221 64 G HA3 -0.403 3.540 3.960 -0.029 0.000 0.221 64 G C 1.780 176.687 174.900 0.011 0.000 1.131 64 G CA 1.211 46.297 45.100 -0.022 0.000 0.756 64 G HN 0.479 nan 8.290 nan 0.000 0.572 65 K N 0.501 120.913 120.400 0.020 0.000 2.001 65 K HA -0.146 4.157 4.320 -0.029 0.000 0.214 65 K C 2.526 179.166 176.600 0.067 0.000 1.050 65 K CA 1.763 58.072 56.287 0.036 0.000 0.934 65 K CB -0.196 32.317 32.500 0.022 0.000 0.718 65 K HN 0.269 nan 8.250 nan 0.000 0.443 66 K N 0.000 120.435 120.400 0.059 0.000 2.147 66 K HA -0.083 4.220 4.320 -0.029 0.000 0.205 66 K C 1.953 178.585 176.600 0.054 0.000 1.049 66 K CA 1.226 57.557 56.287 0.073 0.000 0.936 66 K CB 0.034 32.605 32.500 0.119 0.000 0.722 66 K HN -0.002 nan 8.250 nan 0.000 0.446 67 V N 1.505 121.408 119.914 -0.018 0.000 2.427 67 V HA -0.207 3.896 4.120 -0.029 0.000 0.248 67 V C 2.104 178.336 176.094 0.229 0.000 1.051 67 V CA 1.479 63.792 62.300 0.023 0.000 1.048 67 V CB -0.291 31.514 31.823 -0.030 0.000 0.666 67 V HN 0.307 nan 8.190 nan 0.000 0.456 68 L N -0.542 120.859 121.223 0.297 0.000 2.095 68 L HA -0.110 4.212 4.340 -0.029 0.000 0.204 68 L C 2.619 179.828 176.870 0.564 0.000 1.080 68 L CA 1.551 56.692 54.840 0.501 0.000 0.759 68 L CB -0.560 41.690 42.059 0.319 0.000 0.914 68 L HN 0.353 nan 8.230 nan 0.000 0.439 69 T N -1.138 113.631 114.554 0.359 0.000 2.792 69 T HA -0.245 4.088 4.350 -0.029 0.000 0.268 69 T C 2.053 176.904 174.700 0.251 0.000 1.059 69 T CA 1.801 64.100 62.100 0.332 0.000 1.136 69 T CB -0.143 68.829 68.868 0.173 0.000 0.846 69 T HN 0.237 nan 8.240 nan 0.000 0.489 70 S N -0.177 115.634 115.700 0.185 0.000 2.362 70 S HA 0.070 4.522 4.470 -0.029 0.000 0.221 70 S C 1.617 176.301 174.600 0.139 0.000 1.032 70 S CA 0.469 58.686 58.200 0.029 0.000 0.973 70 S CB -0.420 62.754 63.200 -0.043 0.000 0.849 70 S HN 0.508 nan 8.310 nan 0.000 0.465 71 F N 1.678 121.788 119.950 0.268 0.000 2.192 71 F HA -0.093 4.417 4.527 -0.029 0.000 0.301 71 F C 2.465 178.135 175.800 -0.216 0.000 1.079 71 F CA 1.065 59.164 58.000 0.165 0.000 1.303 71 F CB -0.611 38.554 39.000 0.275 0.000 1.024 71 F HN 0.356 nan 8.300 nan 0.000 0.494 72 G N -1.106 107.523 108.800 -0.286 0.000 2.534 72 G HA2 -0.168 3.775 3.960 -0.029 0.000 0.217 72 G HA3 -0.168 3.775 3.960 -0.029 0.000 0.217 72 G C 1.062 175.719 174.900 -0.404 0.000 1.128 72 G CA 0.662 45.177 45.100 -0.976 0.000 0.784 72 G HN 0.217 nan 8.290 nan 0.000 0.542 73 D N 0.488 120.789 120.400 -0.165 0.000 2.317 73 D HA 0.145 4.768 4.640 -0.029 0.000 0.211 73 D C 2.500 178.733 176.300 -0.111 0.000 0.966 73 D CA 0.831 54.744 54.000 -0.145 0.000 0.876 73 D CB 0.174 40.851 40.800 -0.204 0.000 0.927 73 D HN 0.324 nan 8.370 nan 0.000 0.519 74 A N 0.052 122.837 122.820 -0.058 0.000 1.887 74 A HA -0.003 4.300 4.320 -0.029 0.000 0.212 74 A C 2.355 179.786 177.584 -0.254 0.000 1.198 74 A CA 0.390 52.408 52.037 -0.032 0.000 0.628 74 A CB -0.584 18.471 19.000 0.091 0.000 0.847 74 A HN 0.071 nan 8.150 nan 0.000 0.449 75 V N 0.639 120.308 119.914 -0.409 0.000 2.277 75 V HA -0.380 3.723 4.120 -0.029 0.000 0.253 75 V C 2.521 178.365 176.094 -0.416 0.000 1.067 75 V CA 2.693 64.666 62.300 -0.544 0.000 1.047 75 V CB -0.764 30.572 31.823 -0.811 0.000 0.649 75 V HN 0.557 nan 8.190 nan 0.000 0.447 76 K N 0.194 120.393 120.400 -0.335 0.000 2.025 76 K HA -0.088 4.215 4.320 -0.029 0.000 0.207 76 K C 0.455 176.944 176.600 -0.186 0.000 1.049 76 K CA 1.562 57.720 56.287 -0.215 0.000 0.933 76 K CB -0.120 32.289 32.500 -0.151 0.000 0.714 76 K HN 0.615 nan 8.250 nan 0.000 0.438 77 N N 0.563 119.160 118.700 -0.170 0.000 2.851 77 N HA 0.166 4.888 4.740 -0.029 0.000 0.248 77 N C -0.452 174.979 175.510 -0.130 0.000 1.221 77 N CA -0.134 52.839 53.050 -0.128 0.000 0.847 77 N CB 1.047 39.487 38.487 -0.077 0.000 1.150 77 N HN -0.086 nan 8.380 nan 0.000 0.507 78 L N -0.412 120.676 121.223 -0.225 0.000 2.395 78 L HA 0.050 4.373 4.340 -0.029 0.000 0.218 78 L C 0.914 177.806 176.870 0.037 0.000 1.130 78 L CA 1.052 55.741 54.840 -0.251 0.000 0.826 78 L CB 0.072 41.605 42.059 -0.876 0.000 0.941 78 L HN 0.425 nan 8.230 nan 0.000 0.451 79 D N -0.560 119.845 120.400 0.008 0.000 2.395 79 D HA 0.052 4.675 4.640 -0.029 0.000 0.226 79 D C 0.504 176.830 176.300 0.043 0.000 1.146 79 D CA 0.304 54.341 54.000 0.062 0.000 0.830 79 D CB 0.353 41.170 40.800 0.027 0.000 0.958 79 D HN 0.220 nan 8.370 nan 0.000 0.501 80 N N -0.320 118.405 118.700 0.041 0.000 1.958 80 N HA 0.105 4.827 4.740 -0.029 0.000 0.223 80 N C 1.319 176.865 175.510 0.061 0.000 1.395 80 N CA -0.102 52.969 53.050 0.035 0.000 0.737 80 N CB 0.418 38.907 38.487 0.004 0.000 1.155 80 N HN -0.065 nan 8.380 nan 0.000 0.529 81 I N 1.291 121.916 120.570 0.092 0.000 2.143 81 I HA -0.396 3.756 4.170 -0.029 0.000 0.245 81 I C 2.306 178.546 176.117 0.204 0.000 1.068 81 I CA 1.765 63.158 61.300 0.155 0.000 1.326 81 I CB -0.073 38.008 38.000 0.135 0.000 1.028 81 I HN 0.324 nan 8.210 nan 0.000 0.412 82 K N 0.504 120.983 120.400 0.131 0.000 2.103 82 K HA -0.133 4.170 4.320 -0.029 0.000 0.204 82 K C 1.717 178.376 176.600 0.098 0.000 1.052 82 K CA 1.766 58.123 56.287 0.116 0.000 0.945 82 K CB -0.319 32.234 32.500 0.089 0.000 0.722 82 K HN 0.175 nan 8.250 nan 0.000 0.443 83 N N 0.461 119.201 118.700 0.068 0.000 2.244 83 N HA -0.073 4.650 4.740 -0.029 0.000 0.183 83 N C 1.314 176.831 175.510 0.012 0.000 1.016 83 N CA 1.690 54.758 53.050 0.031 0.000 0.866 83 N CB -0.303 38.193 38.487 0.015 0.000 0.980 83 N HN 0.285 nan 8.380 nan 0.000 0.430 84 T N -0.786 113.786 114.554 0.030 0.000 2.857 84 T HA 0.018 4.350 4.350 -0.029 0.000 0.266 84 T C 0.842 175.419 174.700 -0.206 0.000 1.048 84 T CA 0.856 62.905 62.100 -0.084 0.000 1.139 84 T CB -0.181 68.644 68.868 -0.071 0.000 0.874 84 T HN 0.168 nan 8.240 nan 0.000 0.455 85 F N 0.686 120.587 119.950 -0.081 0.000 2.641 85 F HA 0.355 4.864 4.527 -0.030 0.000 0.302 85 F C 2.203 177.949 175.800 -0.090 0.000 1.098 85 F CA -0.427 57.508 58.000 -0.109 0.000 1.318 85 F CB -0.009 38.898 39.000 -0.154 0.000 1.035 85 F HN 0.060 nan 8.300 nan 0.000 0.551 86 S N 0.045 115.778 115.700 0.055 0.000 2.368 86 S HA -0.237 4.216 4.470 -0.029 0.000 0.225 86 S C 2.104 176.704 174.600 -0.001 0.000 1.030 86 S CA 1.641 59.853 58.200 0.020 0.000 0.999 86 S CB -0.131 63.071 63.200 0.003 0.000 0.844 86 S HN 0.537 nan 8.310 nan 0.000 0.459 87 Q N -0.344 119.442 119.800 -0.022 0.000 2.230 87 Q HA 0.099 4.421 4.340 -0.029 0.000 0.202 87 Q C 1.946 177.938 176.000 -0.014 0.000 0.963 87 Q CA 1.013 56.799 55.803 -0.028 0.000 0.866 87 Q CB -0.054 28.656 28.738 -0.047 0.000 0.931 87 Q HN 0.550 nan 8.270 nan 0.000 0.452 88 L N -0.673 120.552 121.223 0.003 0.000 2.418 88 L HA -0.030 4.293 4.340 -0.029 0.000 0.218 88 L C 2.301 179.243 176.870 0.120 0.000 1.125 88 L CA 0.263 55.152 54.840 0.082 0.000 0.835 88 L CB -0.009 42.102 42.059 0.087 0.000 0.953 88 L HN 0.105 nan 8.230 nan 0.000 0.454 89 S N -0.210 115.513 115.700 0.039 0.000 2.371 89 S HA -0.144 4.309 4.470 -0.029 0.000 0.224 89 S C 1.828 176.415 174.600 -0.020 0.000 1.029 89 S CA 1.058 59.255 58.200 -0.005 0.000 0.978 89 S CB 0.045 63.235 63.200 -0.016 0.000 0.833 89 S HN 0.419 nan 8.310 nan 0.000 0.466 90 E N 0.493 120.681 120.200 -0.020 0.000 2.097 90 E HA -0.205 4.127 4.350 -0.029 0.000 0.196 90 E C 2.031 178.600 176.600 -0.052 0.000 1.000 90 E CA 1.463 57.842 56.400 -0.035 0.000 0.804 90 E CB -0.252 29.432 29.700 -0.027 0.000 0.740 90 E HN 0.372 nan 8.360 nan 0.000 0.454 91 L N 0.196 121.395 121.223 -0.042 0.000 2.005 91 L HA -0.152 4.171 4.340 -0.029 0.000 0.207 91 L C 1.971 178.751 176.870 -0.149 0.000 1.072 91 L CA 2.021 56.798 54.840 -0.104 0.000 0.744 91 L CB -0.384 41.602 42.059 -0.121 0.000 0.895 91 L HN 0.060 nan 8.230 nan 0.000 0.433 92 H N -1.960 117.053 119.070 -0.094 0.000 2.462 92 H HA -0.040 4.498 4.556 -0.031 0.000 0.292 92 H C 2.120 177.407 175.328 -0.068 0.000 1.049 92 H CA 1.717 57.726 56.048 -0.065 0.000 1.334 92 H CB -0.145 29.580 29.762 -0.062 0.000 1.404 92 H HN 0.414 nan 8.280 nan 0.000 0.544 93 C N -0.560 118.693 119.300 -0.078 0.000 2.513 93 C HA 0.050 4.492 4.460 -0.029 0.000 0.292 93 C C 1.974 176.846 174.990 -0.197 0.000 1.359 93 C CA 0.113 58.886 59.018 -0.408 0.000 1.778 93 C CB 0.228 27.498 27.740 -0.784 0.000 2.180 93 C HN 0.559 nan 8.230 nan 0.000 0.509 94 D N 0.835 121.164 120.400 -0.120 0.000 2.201 94 D HA -0.025 4.598 4.640 -0.029 0.000 0.209 94 D C 1.991 178.200 176.300 -0.152 0.000 0.961 94 D CA 1.126 55.109 54.000 -0.028 0.000 0.861 94 D CB -0.149 40.642 40.800 -0.015 0.000 0.997 94 D HN 0.279 nan 8.370 nan 0.000 0.486 95 K N -0.649 119.631 120.400 -0.201 0.000 2.354 95 K HA 0.172 4.474 4.320 -0.029 0.000 0.194 95 K C 1.152 177.559 176.600 -0.323 0.000 1.045 95 K CA 0.160 56.303 56.287 -0.241 0.000 1.026 95 K CB 0.537 32.950 32.500 -0.145 0.000 0.866 95 K HN -0.084 nan 8.250 nan 0.000 0.530 96 L N -0.432 120.619 121.223 -0.286 0.000 2.642 96 L HA 0.205 4.527 4.340 -0.029 0.000 0.233 96 L C -0.627 176.282 176.870 0.065 0.000 1.077 96 L CA 0.611 55.367 54.840 -0.140 0.000 0.879 96 L CB -0.331 41.631 42.059 -0.162 0.000 1.151 96 L HN 0.283 nan 8.230 nan 0.000 0.495 97 H N -1.269 117.883 119.070 0.137 0.000 2.592 97 H HA -0.108 4.447 4.556 -0.002 0.000 0.323 97 H C -0.322 175.205 175.328 0.331 0.000 1.117 97 H CA -0.132 56.065 56.048 0.247 0.000 1.120 97 H CB -1.488 28.422 29.762 0.246 0.000 1.561 97 H HN -0.019 nan 8.280 nan 0.000 0.409 98 V N 0.974 121.019 119.914 0.219 0.000 2.383 98 V HA 0.047 4.150 4.120 -0.029 0.000 0.275 98 V C 0.895 177.044 176.094 0.092 0.000 1.036 98 V CA -0.539 61.736 62.300 -0.040 0.000 0.889 98 V CB 1.603 33.344 31.823 -0.138 0.000 0.985 98 V HN 0.462 nan 8.190 nan 0.000 0.459 99 D N 6.492 126.948 120.400 0.093 0.000 2.425 99 D HA 0.095 4.718 4.640 -0.029 0.000 0.247 99 D C -1.644 174.426 176.300 -0.384 0.000 1.147 99 D CA -1.309 52.683 54.000 -0.013 0.000 0.879 99 D CB 2.201 43.003 40.800 0.004 0.000 1.179 99 D HN 0.253 nan 8.370 nan 0.000 0.456 100 P HA -0.130 nan 4.420 nan 0.000 0.221 100 P C 0.916 177.858 177.300 -0.596 0.000 1.145 100 P CA 0.772 63.291 63.100 -0.967 0.000 0.795 100 P CB 0.267 31.808 31.700 -0.265 0.000 0.775 101 E N 0.782 120.812 120.200 -0.284 0.000 2.160 101 E HA -0.219 4.114 4.350 -0.029 0.000 0.195 101 E C 1.375 177.924 176.600 -0.085 0.000 0.991 101 E CA 1.724 58.052 56.400 -0.119 0.000 0.810 101 E CB -1.065 28.605 29.700 -0.050 0.000 0.742 101 E HN 0.270 nan 8.360 nan 0.000 0.466 102 N N -0.821 117.802 118.700 -0.129 0.000 2.331 102 N HA -0.061 4.662 4.740 -0.029 0.000 0.180 102 N C 1.058 176.649 175.510 0.134 0.000 1.019 102 N CA 1.043 54.099 53.050 0.010 0.000 0.881 102 N CB -0.164 38.370 38.487 0.078 0.000 0.972 102 N HN 0.140 nan 8.380 nan 0.000 0.435 103 F N 1.224 121.190 119.950 0.028 0.000 2.102 103 F HA -0.011 4.500 4.527 -0.027 0.000 0.298 103 F C 2.471 178.303 175.800 0.053 0.000 1.105 103 F CA 0.711 58.721 58.000 0.016 0.000 1.239 103 F CB -0.936 38.049 39.000 -0.025 0.000 0.991 103 F HN 0.031 nan 8.300 nan 0.000 0.474 104 R N 1.341 121.962 120.500 0.203 0.000 2.091 104 R HA -0.162 4.161 4.340 -0.029 0.000 0.238 104 R C 2.130 178.485 176.300 0.091 0.000 1.136 104 R CA 1.386 57.567 56.100 0.135 0.000 0.959 104 R CB -0.839 29.510 30.300 0.080 0.000 0.856 104 R HN 0.342 nan 8.270 nan 0.000 0.437 105 L N 0.671 121.906 121.223 0.021 0.000 2.141 105 L HA -0.175 4.147 4.340 -0.029 0.000 0.209 105 L C 2.492 179.365 176.870 0.004 0.000 1.094 105 L CA 0.449 55.222 54.840 -0.111 0.000 0.763 105 L CB -0.377 41.451 42.059 -0.385 0.000 0.908 105 L HN 0.184 nan 8.230 nan 0.000 0.437 106 L N 0.003 121.293 121.223 0.113 0.000 2.109 106 L HA 0.013 4.336 4.340 -0.029 0.000 0.207 106 L C 2.304 179.277 176.870 0.173 0.000 1.086 106 L CA 1.804 56.749 54.840 0.175 0.000 0.760 106 L CB -0.902 41.306 42.059 0.248 0.000 0.910 106 L HN 0.087 nan 8.230 nan 0.000 0.437 107 G N -0.999 107.917 108.800 0.194 0.000 2.453 107 G HA2 -0.306 3.637 3.960 -0.029 0.000 0.215 107 G HA3 -0.306 3.637 3.960 -0.029 0.000 0.215 107 G C 1.237 176.197 174.900 0.100 0.000 1.201 107 G CA 0.859 46.050 45.100 0.152 0.000 0.784 107 G HN 0.385 nan 8.290 nan 0.000 0.545 108 D N 0.207 120.676 120.400 0.114 0.000 2.172 108 D HA -0.106 4.517 4.640 -0.029 0.000 0.196 108 D C 2.383 178.747 176.300 0.105 0.000 0.999 108 D CA 0.528 54.597 54.000 0.114 0.000 0.856 108 D CB -0.083 40.789 40.800 0.120 0.000 0.934 108 D HN 0.312 nan 8.370 nan 0.000 0.453 109 I N -0.207 120.430 120.570 0.112 0.000 2.286 109 I HA -0.169 3.984 4.170 -0.029 0.000 0.245 109 I C 2.145 178.271 176.117 0.015 0.000 1.104 109 I CA 0.343 61.700 61.300 0.094 0.000 1.397 109 I CB -0.148 37.942 38.000 0.150 0.000 1.072 109 I HN 0.097 nan 8.210 nan 0.000 0.417 110 L N 1.405 122.617 121.223 -0.018 0.000 2.012 110 L HA -0.237 4.086 4.340 -0.029 0.000 0.210 110 L C 2.357 179.135 176.870 -0.153 0.000 1.073 110 L CA 1.966 56.733 54.840 -0.122 0.000 0.748 110 L CB -0.711 41.186 42.059 -0.270 0.000 0.891 110 L HN 0.079 nan 8.230 nan 0.000 0.431 111 I N -0.253 120.273 120.570 -0.073 0.000 2.194 111 I HA -0.331 3.821 4.170 -0.029 0.000 0.246 111 I C 2.646 178.675 176.117 -0.147 0.000 1.093 111 I CA 1.773 63.043 61.300 -0.050 0.000 1.355 111 I CB -1.091 36.991 38.000 0.138 0.000 1.046 111 I HN 0.311 nan 8.210 nan 0.000 0.413 112 I N -0.085 120.446 120.570 -0.065 0.000 2.315 112 I HA -0.205 3.947 4.170 -0.029 0.000 0.248 112 I C 2.524 178.565 176.117 -0.127 0.000 1.117 112 I CA 0.727 61.987 61.300 -0.068 0.000 1.404 112 I CB -0.313 37.683 38.000 -0.007 0.000 1.071 112 I HN -0.048 nan 8.210 nan 0.000 0.419 113 V N 0.995 120.833 119.914 -0.126 0.000 2.343 113 V HA -0.263 3.839 4.120 -0.029 0.000 0.247 113 V C 2.326 178.306 176.094 -0.190 0.000 1.051 113 V CA 1.749 63.971 62.300 -0.131 0.000 1.036 113 V CB -0.536 31.229 31.823 -0.096 0.000 0.654 113 V HN 0.368 nan 8.190 nan 0.000 0.451 114 L N 0.028 121.055 121.223 -0.326 0.000 2.072 114 L HA -0.049 4.274 4.340 -0.029 0.000 0.205 114 L C 2.767 179.250 176.870 -0.646 0.000 1.079 114 L CA 1.299 55.860 54.840 -0.464 0.000 0.752 114 L CB -0.911 40.675 42.059 -0.787 0.000 0.906 114 L HN 0.312 nan 8.230 nan 0.000 0.436 115 A N 0.589 122.917 122.820 -0.820 0.000 1.892 115 A HA -0.272 4.030 4.320 -0.029 0.000 0.218 115 A C 2.587 180.079 177.584 -0.153 0.000 1.188 115 A CA 2.118 53.901 52.037 -0.424 0.000 0.631 115 A CB -0.889 18.028 19.000 -0.139 0.000 0.822 115 A HN 0.402 nan 8.150 nan 0.000 0.447 116 A N -1.260 121.463 122.820 -0.163 0.000 1.892 116 A HA -0.265 4.037 4.320 -0.029 0.000 0.218 116 A C 2.050 179.518 177.584 -0.193 0.000 1.188 116 A CA 2.272 54.219 52.037 -0.151 0.000 0.631 116 A CB -0.959 17.941 19.000 -0.167 0.000 0.822 116 A HN 0.762 nan 8.150 nan 0.000 0.447 117 H N -2.460 116.477 119.070 -0.222 0.000 2.326 117 H HA -0.020 4.518 4.556 -0.029 0.000 0.301 117 H C 1.518 176.604 175.328 -0.403 0.000 1.081 117 H CA 2.370 58.190 56.048 -0.379 0.000 1.334 117 H CB -0.057 29.328 29.762 -0.628 0.000 1.385 117 H HN 0.553 nan 8.280 nan 0.000 0.504 118 F N -0.069 119.887 119.950 0.011 0.000 2.582 118 F HA 0.084 4.593 4.527 -0.029 0.000 0.290 118 F C 1.452 177.277 175.800 0.041 0.000 1.115 118 F CA 0.279 58.306 58.000 0.044 0.000 1.445 118 F CB 0.090 39.137 39.000 0.078 0.000 1.126 118 F HN 0.124 nan 8.300 nan 0.000 0.574 119 S N 0.865 116.684 115.700 0.199 0.000 2.991 119 S HA -0.406 4.047 4.470 -0.029 0.000 0.630 119 S C 1.123 175.843 174.600 0.200 0.000 3.057 119 S CA 0.634 58.922 58.200 0.147 0.000 3.520 119 S CB -1.058 62.184 63.200 0.070 0.000 0.309 119 S HN 0.424 nan 8.310 nan 0.000 1.629 120 K N 0.925 121.406 120.400 0.136 0.000 2.370 120 K HA -0.302 4.001 4.320 -0.029 0.000 0.204 120 K C 1.389 178.065 176.600 0.128 0.000 1.038 120 K CA 2.122 58.480 56.287 0.118 0.000 0.936 120 K CB -0.740 31.807 32.500 0.079 0.000 0.737 120 K HN 0.528 nan 8.250 nan 0.000 0.493 121 D N -0.315 120.190 120.400 0.174 0.000 2.264 121 D HA -0.069 4.554 4.640 -0.029 0.000 0.208 121 D C 0.006 176.391 176.300 0.141 0.000 0.966 121 D CA 0.612 54.709 54.000 0.161 0.000 0.864 121 D CB -0.038 40.911 40.800 0.249 0.000 0.933 121 D HN 0.048 nan 8.370 nan 0.000 0.499 122 F N 1.710 121.675 119.950 0.024 0.000 2.406 122 F HA 0.188 4.697 4.527 -0.029 0.000 0.358 122 F C 0.552 176.359 175.800 0.011 0.000 1.161 122 F CA -0.633 57.350 58.000 -0.028 0.000 1.185 122 F CB -0.102 38.895 39.000 -0.004 0.000 1.421 122 F HN -0.276 nan 8.300 nan 0.000 0.576 123 T N 2.871 117.321 114.554 -0.173 0.000 2.902 123 T HA 0.364 4.697 4.350 -0.029 0.000 0.280 123 T C -1.862 172.732 174.700 -0.175 0.000 0.992 123 T CA -1.982 60.055 62.100 -0.105 0.000 1.015 123 T CB 1.559 70.387 68.868 -0.067 0.000 1.044 123 T HN 0.178 nan 8.240 nan 0.000 0.520 124 P HA -0.173 nan 4.420 nan 0.000 0.216 124 P C 1.615 178.862 177.300 -0.088 0.000 1.153 124 P CA 1.147 64.209 63.100 -0.064 0.000 0.858 124 P CB 0.046 31.733 31.700 -0.021 0.000 0.789 125 E N -1.018 119.133 120.200 -0.082 0.000 2.110 125 E HA -0.175 4.157 4.350 -0.029 0.000 0.193 125 E C 2.259 178.798 176.600 -0.100 0.000 0.988 125 E CA 1.018 57.378 56.400 -0.067 0.000 0.804 125 E CB -1.683 27.991 29.700 -0.044 0.000 0.745 125 E HN 0.266 nan 8.360 nan 0.000 0.458 126 C N 1.258 120.442 119.300 -0.193 0.000 2.486 126 C HA -0.056 4.387 4.460 -0.029 0.000 0.279 126 C C 2.964 177.737 174.990 -0.360 0.000 1.302 126 C CA 1.118 59.987 59.018 -0.249 0.000 1.720 126 C CB -0.758 26.756 27.740 -0.376 0.000 2.030 126 C HN 0.566 nan 8.230 nan 0.000 0.490 127 Q N 0.714 120.128 119.800 -0.643 0.000 2.045 127 Q HA -0.193 4.130 4.340 -0.029 0.000 0.206 127 Q C 2.255 178.247 176.000 -0.013 0.000 0.991 127 Q CA 2.405 57.974 55.803 -0.391 0.000 0.851 127 Q CB -0.379 28.247 28.738 -0.187 0.000 0.911 127 Q HN 0.684 nan 8.270 nan 0.000 0.418 128 A N 0.709 123.512 122.820 -0.028 0.000 1.917 128 A HA -0.187 4.116 4.320 -0.029 0.000 0.219 128 A C 2.277 179.894 177.584 0.054 0.000 1.182 128 A CA 2.022 54.072 52.037 0.023 0.000 0.633 128 A CB -1.052 17.947 19.000 -0.001 0.000 0.819 128 A HN 0.623 nan 8.150 nan 0.000 0.448 129 A N -2.270 120.577 122.820 0.046 0.000 1.929 129 A HA -0.062 4.240 4.320 -0.029 0.000 0.216 129 A C 1.912 179.534 177.584 0.063 0.000 1.176 129 A CA 1.112 53.183 52.037 0.056 0.000 0.628 129 A CB -0.706 18.285 19.000 -0.015 0.000 0.816 129 A HN 0.731 nan 8.150 nan 0.000 0.444 130 W N -0.476 120.860 121.300 0.061 0.000 2.770 130 W HA 0.017 4.659 4.660 -0.030 0.000 0.256 130 W C 2.447 179.045 176.519 0.132 0.000 1.291 130 W CA 0.734 58.150 57.345 0.118 0.000 1.396 130 W CB 0.312 29.888 29.460 0.194 0.000 1.114 130 W HN 0.288 nan 8.180 nan 0.000 0.637 131 Q N 0.649 120.634 119.800 0.308 0.000 2.083 131 Q HA -0.156 4.166 4.340 -0.029 0.000 0.198 131 Q C 2.055 178.154 176.000 0.165 0.000 0.969 131 Q CA 1.318 57.251 55.803 0.217 0.000 0.838 131 Q CB -0.394 28.436 28.738 0.153 0.000 0.900 131 Q HN 0.322 nan 8.270 nan 0.000 0.436 132 K N 0.285 120.763 120.400 0.129 0.000 2.026 132 K HA -0.169 4.134 4.320 -0.029 0.000 0.208 132 K C 2.210 178.907 176.600 0.161 0.000 1.048 132 K CA 1.137 57.461 56.287 0.063 0.000 0.929 132 K CB -0.266 32.220 32.500 -0.023 0.000 0.713 132 K HN 0.109 nan 8.250 nan 0.000 0.439 133 L N 0.877 122.289 121.223 0.316 0.000 2.042 133 L HA -0.175 4.148 4.340 -0.029 0.000 0.210 133 L C 2.126 179.141 176.870 0.242 0.000 1.076 133 L CA 1.379 56.416 54.840 0.329 0.000 0.749 133 L CB -0.423 41.599 42.059 -0.061 0.000 0.893 133 L HN 0.049 nan 8.230 nan 0.000 0.432 134 V N -0.494 119.574 119.914 0.257 0.000 2.343 134 V HA -0.311 3.792 4.120 -0.029 0.000 0.247 134 V C 2.849 179.074 176.094 0.218 0.000 1.051 134 V CA 1.933 64.410 62.300 0.295 0.000 1.036 134 V CB -0.422 31.549 31.823 0.247 0.000 0.654 134 V HN 0.463 nan 8.190 nan 0.000 0.451 135 R N 0.151 120.747 120.500 0.159 0.000 2.091 135 R HA -0.149 4.173 4.340 -0.029 0.000 0.238 135 R C 2.133 178.493 176.300 0.101 0.000 1.136 135 R CA 1.921 58.091 56.100 0.116 0.000 0.959 135 R CB -0.993 29.343 30.300 0.060 0.000 0.856 135 R HN 0.619 nan 8.270 nan 0.000 0.437 136 V N -2.535 117.425 119.914 0.077 0.000 2.667 136 V HA -0.063 4.040 4.120 -0.029 0.000 0.252 136 V C 1.905 178.005 176.094 0.010 0.000 1.065 136 V CA 1.292 63.622 62.300 0.050 0.000 1.083 136 V CB -0.494 31.373 31.823 0.074 0.000 0.692 136 V HN 0.017 nan 8.190 nan 0.000 0.468 137 V N 1.243 121.117 119.914 -0.067 0.000 2.323 137 V HA -0.056 4.046 4.120 -0.029 0.000 0.244 137 V C 3.147 178.999 176.094 -0.403 0.000 1.041 137 V CA 2.015 64.056 62.300 -0.432 0.000 1.025 137 V CB -1.193 30.317 31.823 -0.523 0.000 0.656 137 V HN 0.608 nan 8.190 nan 0.000 0.451 138 A N -0.610 122.138 122.820 -0.120 0.000 1.986 138 A HA -0.325 3.977 4.320 -0.029 0.000 0.220 138 A C 2.075 179.728 177.584 0.115 0.000 1.171 138 A CA 2.514 54.566 52.037 0.023 0.000 0.640 138 A CB -0.802 18.326 19.000 0.212 0.000 0.811 138 A HN 0.799 nan 8.150 nan 0.000 0.451 139 H N -1.154 117.916 119.070 0.001 0.000 2.415 139 H HA 0.323 4.863 4.556 -0.027 0.000 0.297 139 H C 2.058 177.388 175.328 0.003 0.000 1.048 139 H CA 1.142 57.214 56.048 0.040 0.000 1.365 139 H CB -0.058 29.718 29.762 0.024 0.000 1.421 139 H HN 0.380 nan 8.280 nan 0.000 0.533 140 A N 0.726 123.578 122.820 0.053 0.000 2.119 140 A HA -0.023 4.279 4.320 -0.029 0.000 0.217 140 A C 2.185 179.726 177.584 -0.071 0.000 1.153 140 A CA 0.761 52.800 52.037 0.002 0.000 0.692 140 A CB -0.464 18.532 19.000 -0.006 0.000 0.799 140 A HN 0.530 nan 8.150 nan 0.000 0.458 141 L N -1.482 119.626 121.223 -0.191 0.000 2.307 141 L HA 0.101 4.424 4.340 -0.029 0.000 0.211 141 L C 2.359 179.168 176.870 -0.101 0.000 1.099 141 L CA 1.343 56.001 54.840 -0.304 0.000 0.816 141 L CB -0.336 41.251 42.059 -0.787 0.000 0.952 141 L HN 0.409 nan 8.230 nan 0.000 0.455 142 A N 0.037 122.927 122.820 0.117 0.000 2.275 142 A HA -0.051 4.252 4.320 -0.029 0.000 0.212 142 A C 2.128 179.769 177.584 0.095 0.000 1.201 142 A CA 0.237 52.451 52.037 0.295 0.000 0.843 142 A CB -0.368 18.841 19.000 0.348 0.000 0.873 142 A HN 0.502 nan 8.150 nan 0.000 0.492 143 R N 0.411 120.889 120.500 -0.038 0.000 2.113 143 R HA -0.243 4.080 4.340 -0.029 0.000 0.244 143 R C 1.742 177.995 176.300 -0.078 0.000 1.142 143 R CA 2.124 58.170 56.100 -0.091 0.000 0.953 143 R CB -0.472 29.782 30.300 -0.078 0.000 0.860 143 R HN 0.223 nan 8.270 nan 0.000 0.438 144 K N -0.443 119.936 120.400 -0.036 0.000 2.113 144 K HA -0.176 4.127 4.320 -0.029 0.000 0.208 144 K C 1.843 178.534 176.600 0.151 0.000 1.047 144 K CA 1.628 57.904 56.287 -0.019 0.000 0.928 144 K CB -0.349 32.128 32.500 -0.039 0.000 0.716 144 K HN 0.232 nan 8.250 nan 0.000 0.446 145 Y N 1.293 121.670 120.300 0.129 0.000 2.062 145 Y HA -0.209 4.322 4.550 -0.032 0.000 0.272 145 Y C 1.284 177.362 175.900 0.296 0.000 1.117 145 Y CA 1.516 59.717 58.100 0.170 0.000 1.095 145 Y CB -1.238 37.290 38.460 0.114 0.000 0.985 145 Y HN 0.400 nan 8.280 nan 0.000 0.479 146 H N 0.000 119.175 119.070 0.175 0.000 2.539 146 H HA 0.000 4.538 4.556 -0.029 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.787 29.762 0.042 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496