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 2r47_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMEKLKEFR GIKEHLGVFR EAVKDAERIG FAGVPGVXTP FAQLFAYAVR DATA SEQUENCE DKDNIFIPNT DFSKARKLEV TEYGVELGEI SPGNVDVLVL LGGLSMPGIG DATA SEQUENCE SDIEDVKKLV EDALEEGGEL MGLCYMDMFA RAGWYELLDF DCVINADIDG DATA SEQUENCE YVLRG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.949 174.900 0.082 0.000 0.946 -1 G CA 0.000 45.136 45.100 0.061 0.000 0.502 0 H N 0.785 119.865 119.070 0.017 0.000 3.004 0 H HA 0.457 5.014 4.556 0.001 0.000 0.316 0 H C 0.324 175.626 175.328 -0.044 0.000 1.014 0 H CA 0.290 56.347 56.048 0.016 0.000 1.454 0 H CB 0.384 30.156 29.762 0.017 0.000 1.472 0 H HN 0.271 nan 8.280 nan 0.000 0.571 1 M N 4.460 123.636 119.600 -0.707 0.000 2.205 1 M HA 0.194 4.674 4.480 0.001 0.000 0.344 1 M C -0.072 175.803 176.300 -0.708 0.000 1.085 1 M CA -0.331 54.576 55.300 -0.654 0.000 1.001 1 M CB 1.081 33.223 32.600 -0.763 0.000 1.626 1 M HN 0.731 nan 8.290 nan 0.000 0.442 2 E N 3.050 123.005 120.200 -0.409 0.000 2.156 2 E HA 0.239 4.589 4.350 0.001 0.000 0.279 2 E C -0.830 175.715 176.600 -0.092 0.000 0.965 2 E CA -0.512 55.779 56.400 -0.181 0.000 0.789 2 E CB 1.309 30.985 29.700 -0.040 0.000 1.098 2 E HN 0.481 nan 8.360 nan 0.000 0.397 3 K N 4.110 124.486 120.400 -0.041 0.000 2.436 3 K HA -0.014 4.306 4.320 0.001 0.000 0.282 3 K C 0.747 177.348 176.600 0.002 0.000 1.044 3 K CA -0.194 56.086 56.287 -0.013 0.000 1.028 3 K CB 0.809 33.312 32.500 0.005 0.000 0.919 3 K HN 0.470 nan 8.250 nan 0.000 0.474 4 L N 4.764 125.992 121.223 0.009 0.000 2.121 4 L HA 0.034 4.375 4.340 0.001 0.000 0.200 4 L C 0.076 176.968 176.870 0.036 0.000 1.077 4 L CA 1.550 56.403 54.840 0.021 0.000 0.766 4 L CB 0.027 42.100 42.059 0.023 0.000 0.931 4 L HN 0.668 nan 8.230 nan 0.000 0.452 5 K N -1.277 119.156 120.400 0.056 0.000 2.607 5 K HA 0.410 4.731 4.320 0.001 0.000 0.287 5 K C -1.290 175.362 176.600 0.087 0.000 0.996 5 K CA -0.760 55.568 56.287 0.069 0.000 0.876 5 K CB 1.292 33.844 32.500 0.087 0.000 1.496 5 K HN -0.027 nan 8.250 nan 0.000 0.415 6 E N 0.582 120.819 120.200 0.062 0.000 2.232 6 E HA 0.589 4.940 4.350 0.001 0.000 0.265 6 E C -1.018 175.645 176.600 0.106 0.000 1.001 6 E CA -0.948 55.449 56.400 -0.005 0.000 0.870 6 E CB 1.188 30.847 29.700 -0.069 0.000 1.175 6 E HN 0.460 nan 8.360 nan 0.000 0.407 7 F N -1.386 118.569 119.950 0.008 0.000 2.643 7 F HA 0.651 5.178 4.527 0.001 0.000 0.314 7 F C -1.058 174.750 175.800 0.012 0.000 1.096 7 F CA -1.235 56.780 58.000 0.024 0.000 0.953 7 F CB 1.442 40.473 39.000 0.052 0.000 1.345 7 F HN 0.213 nan 8.300 nan 0.000 0.468 8 R N 1.750 122.392 120.500 0.238 0.000 2.574 8 R HA 0.619 4.960 4.340 0.001 0.000 0.288 8 R C -0.310 176.129 176.300 0.231 0.000 1.004 8 R CA -0.073 56.107 56.100 0.134 0.000 0.895 8 R CB 1.656 31.998 30.300 0.070 0.000 1.191 8 R HN 1.830 nan 8.270 nan 0.000 0.444 9 G N 3.531 112.463 108.800 0.219 0.000 2.781 9 G HA2 -0.190 3.771 3.960 0.001 0.000 0.683 9 G HA3 -0.190 3.771 3.960 0.001 0.000 0.683 9 G C 0.475 175.538 174.900 0.272 0.000 1.390 9 G CA -0.384 44.840 45.100 0.208 0.000 0.850 9 G HN 0.478 nan 8.290 nan 0.000 0.557 10 I N 0.503 121.200 120.570 0.211 0.000 2.315 10 I HA -0.093 4.078 4.170 0.001 0.000 0.248 10 I C 2.772 178.968 176.117 0.131 0.000 1.117 10 I CA 2.037 63.457 61.300 0.200 0.000 1.404 10 I CB -0.958 37.115 38.000 0.121 0.000 1.071 10 I HN 0.680 nan 8.210 nan 0.000 0.419 11 K N 0.907 121.370 120.400 0.105 0.000 2.032 11 K HA -0.200 4.121 4.320 0.001 0.000 0.209 11 K C 1.962 178.610 176.600 0.080 0.000 1.048 11 K CA 1.526 57.857 56.287 0.072 0.000 0.927 11 K CB -0.135 32.404 32.500 0.066 0.000 0.712 11 K HN 0.389 nan 8.250 nan 0.000 0.441 12 E N -0.420 119.854 120.200 0.124 0.000 2.150 12 E HA -0.194 4.157 4.350 0.001 0.000 0.193 12 E C 2.018 178.594 176.600 -0.041 0.000 0.985 12 E CA 0.780 57.244 56.400 0.106 0.000 0.814 12 E CB -0.115 29.716 29.700 0.220 0.000 0.752 12 E HN 0.444 nan 8.360 nan 0.000 0.466 13 H N 0.748 119.723 119.070 -0.158 0.000 2.321 13 H HA -0.089 4.468 4.556 0.001 0.000 0.300 13 H C 2.189 177.467 175.328 -0.083 0.000 1.087 13 H CA 0.988 56.786 56.048 -0.416 0.000 1.319 13 H CB 0.145 29.945 29.762 0.064 0.000 1.379 13 H HN 0.081 nan 8.280 nan 0.000 0.501 14 L N -0.321 120.899 121.223 -0.005 0.000 2.093 14 L HA -0.088 4.253 4.340 0.001 0.000 0.208 14 L C 2.961 179.901 176.870 0.117 0.000 1.085 14 L CA 0.890 55.713 54.840 -0.029 0.000 0.755 14 L CB -0.633 41.342 42.059 -0.141 0.000 0.904 14 L HN 0.395 nan 8.230 nan 0.000 0.435 15 G N 0.556 109.389 108.800 0.054 0.000 2.446 15 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 15 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 15 G C 1.653 176.583 174.900 0.049 0.000 1.168 15 G CA 1.261 46.392 45.100 0.051 0.000 0.771 15 G HN 0.339 nan 8.290 nan 0.000 0.551 16 V N -1.937 117.977 119.914 0.001 0.000 2.594 16 V HA -0.020 4.101 4.120 0.001 0.000 0.253 16 V C 2.370 178.512 176.094 0.081 0.000 1.069 16 V CA 1.832 64.132 62.300 -0.001 0.000 1.082 16 V CB -0.743 31.020 31.823 -0.100 0.000 0.680 16 V HN 0.207 nan 8.190 nan 0.000 0.469 17 F N 1.736 121.704 119.950 0.030 0.000 2.128 17 F HA 0.064 4.592 4.527 0.001 0.000 0.295 17 F C 2.618 178.472 175.800 0.089 0.000 1.100 17 F CA 1.735 59.792 58.000 0.096 0.000 1.260 17 F CB -0.300 38.869 39.000 0.283 0.000 1.009 17 F HN -0.024 nan 8.300 nan 0.000 0.476 18 R N 0.429 120.980 120.500 0.086 0.000 2.103 18 R HA -0.208 4.132 4.340 0.001 0.000 0.242 18 R C 2.123 178.357 176.300 -0.109 0.000 1.142 18 R CA 2.101 58.180 56.100 -0.036 0.000 0.960 18 R CB -0.668 29.655 30.300 0.038 0.000 0.858 18 R HN 0.442 nan 8.270 nan 0.000 0.439 19 E N 0.353 120.515 120.200 -0.063 0.000 2.051 19 E HA -0.187 4.164 4.350 0.001 0.000 0.192 19 E C 2.106 178.642 176.600 -0.106 0.000 0.991 19 E CA 1.220 57.583 56.400 -0.062 0.000 0.799 19 E CB -0.167 29.519 29.700 -0.023 0.000 0.748 19 E HN 0.372 nan 8.360 nan 0.000 0.449 20 A N 1.121 123.856 122.820 -0.142 0.000 1.908 20 A HA -0.157 4.164 4.320 0.001 0.000 0.218 20 A C 2.297 179.741 177.584 -0.233 0.000 1.181 20 A CA 1.765 53.702 52.037 -0.166 0.000 0.627 20 A CB -0.576 18.336 19.000 -0.146 0.000 0.818 20 A HN 0.246 nan 8.150 nan 0.000 0.445 21 V N -1.565 118.127 119.914 -0.371 0.000 3.249 21 V HA 0.131 4.251 4.120 0.001 0.000 0.338 21 V C 1.476 177.456 176.094 -0.191 0.000 1.363 21 V CA 0.588 62.690 62.300 -0.328 0.000 1.205 21 V CB -0.894 30.624 31.823 -0.508 0.000 1.164 21 V HN 0.692 nan 8.190 nan 0.000 0.458 22 K N 0.136 120.451 120.400 -0.142 0.000 2.152 22 K HA -0.161 4.160 4.320 0.001 0.000 0.206 22 K C 0.920 177.481 176.600 -0.064 0.000 1.048 22 K CA 2.022 58.257 56.287 -0.087 0.000 0.933 22 K CB -0.255 32.206 32.500 -0.064 0.000 0.721 22 K HN 0.450 nan 8.250 nan 0.000 0.447 23 D N 0.837 121.197 120.400 -0.066 0.000 2.349 23 D HA 0.170 4.811 4.640 0.001 0.000 0.214 23 D C 0.038 176.311 176.300 -0.046 0.000 1.063 23 D CA 0.125 54.096 54.000 -0.047 0.000 0.847 23 D CB 0.645 41.420 40.800 -0.042 0.000 0.933 23 D HN 0.364 nan 8.370 nan 0.000 0.513 24 A N 0.533 123.318 122.820 -0.059 0.000 2.322 24 A HA 0.290 4.611 4.320 0.001 0.000 0.269 24 A C 0.981 178.550 177.584 -0.024 0.000 1.094 24 A CA -0.224 51.784 52.037 -0.049 0.000 0.807 24 A CB 1.063 20.019 19.000 -0.073 0.000 1.047 24 A HN -0.051 nan 8.150 nan 0.000 0.487 25 E N 0.086 120.280 120.200 -0.011 0.000 2.256 25 E HA 0.097 4.448 4.350 0.001 0.000 0.198 25 E C 0.606 177.222 176.600 0.026 0.000 0.908 25 E CA 0.205 56.610 56.400 0.007 0.000 0.915 25 E CB 0.414 30.119 29.700 0.009 0.000 0.890 25 E HN 0.612 nan 8.360 nan 0.000 0.484 26 R N 1.258 121.772 120.500 0.023 0.000 2.513 26 R HA 0.459 4.800 4.340 0.001 0.000 0.301 26 R C -1.472 174.846 176.300 0.029 0.000 0.968 26 R CA -0.289 55.839 56.100 0.046 0.000 0.872 26 R CB 0.977 31.308 30.300 0.051 0.000 1.177 26 R HN -0.054 nan 8.270 nan 0.000 0.444 27 I N 2.786 123.386 120.570 0.050 0.000 2.509 27 I HA 0.463 4.634 4.170 0.001 0.000 0.293 27 I C 0.322 176.429 176.117 -0.016 0.000 1.020 27 I CA -1.050 60.227 61.300 -0.038 0.000 1.088 27 I CB 2.303 40.260 38.000 -0.073 0.000 1.267 27 I HN 0.713 nan 8.210 nan 0.000 0.430 28 G N 5.016 113.757 108.800 -0.097 0.000 2.415 28 G HA2 0.707 4.668 3.960 0.001 0.000 0.327 28 G HA3 0.707 4.668 3.960 0.001 0.000 0.327 28 G C -1.335 173.497 174.900 -0.114 0.000 1.182 28 G CA -0.298 44.816 45.100 0.023 0.000 0.924 28 G HN 0.344 nan 8.290 nan 0.000 0.470 29 F N 1.403 121.487 119.950 0.223 0.000 2.426 29 F HA 0.611 5.138 4.527 0.001 0.000 0.348 29 F C 0.565 176.483 175.800 0.197 0.000 1.124 29 F CA -0.676 57.480 58.000 0.258 0.000 1.008 29 F CB 2.495 41.707 39.000 0.352 0.000 1.139 29 F HN 0.595 nan 8.300 nan 0.000 0.452 30 A N 2.695 125.691 122.820 0.293 0.000 2.303 30 A HA 0.914 5.234 4.320 0.001 0.000 0.320 30 A C -0.063 177.672 177.584 0.251 0.000 1.192 30 A CA -0.202 51.914 52.037 0.132 0.000 0.821 30 A CB 0.764 19.826 19.000 0.103 0.000 1.188 30 A HN 0.957 nan 8.150 nan 0.000 0.492 31 G N -0.198 108.731 108.800 0.214 0.000 2.600 31 G HA2 0.511 4.471 3.960 0.001 0.000 0.293 31 G HA3 0.511 4.471 3.960 0.001 0.000 0.293 31 G C -1.368 173.718 174.900 0.310 0.000 1.408 31 G CA -0.501 44.799 45.100 0.334 0.000 0.782 31 G HN 0.863 nan 8.290 nan 0.000 0.482 32 V N 2.137 122.216 119.914 0.275 0.000 2.470 32 V HA 0.246 4.366 4.120 0.001 0.000 0.276 32 V C -1.745 174.515 176.094 0.276 0.000 1.040 32 V CA -0.764 61.669 62.300 0.222 0.000 1.008 32 V CB 1.111 33.025 31.823 0.153 0.000 0.990 32 V HN 0.491 nan 8.190 nan 0.000 0.477 33 P HA 0.209 nan 4.420 nan 0.000 0.265 33 P C 0.996 178.368 177.300 0.120 0.000 1.187 33 P CA 1.644 64.892 63.100 0.247 0.000 0.766 33 P CB 0.591 32.414 31.700 0.205 0.000 0.820 34 G N 1.027 109.856 108.800 0.048 0.000 4.165 34 G HA2 -0.260 3.701 3.960 0.001 0.000 0.211 34 G HA3 -0.260 3.701 3.960 0.001 0.000 0.211 34 G C 0.362 175.250 174.900 -0.020 0.000 1.469 34 G CA 0.170 45.268 45.100 -0.003 0.000 0.964 34 G HN 0.720 nan 8.290 nan 0.000 0.613 38 P HA 0.066 nan 4.420 nan 0.000 0.218 38 P C 0.890 177.924 177.300 -0.444 0.000 1.149 38 P CA 1.006 63.825 63.100 -0.470 0.000 0.817 38 P CB -0.245 31.089 31.700 -0.611 0.000 0.785 39 F N 0.148 120.080 119.950 -0.029 0.000 2.146 39 F HA -0.046 4.482 4.527 0.001 0.000 0.298 39 F C 2.485 178.285 175.800 -0.001 0.000 1.096 39 F CA 1.036 59.091 58.000 0.091 0.000 1.275 39 F CB -1.730 37.380 39.000 0.182 0.000 1.008 39 F HN -0.123 nan 8.300 nan 0.000 0.480 40 A N -0.193 122.639 122.820 0.021 0.000 1.917 40 A HA -0.277 4.044 4.320 0.001 0.000 0.219 40 A C 2.156 179.443 177.584 -0.496 0.000 1.182 40 A CA 2.024 53.857 52.037 -0.340 0.000 0.633 40 A CB -0.897 18.038 19.000 -0.109 0.000 0.819 40 A HN 0.483 nan 8.150 nan 0.000 0.448 41 Q N -1.422 118.195 119.800 -0.306 0.000 2.123 41 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 41 Q C 2.087 177.986 176.000 -0.167 0.000 0.966 41 Q CA 1.203 56.866 55.803 -0.233 0.000 0.845 41 Q CB -0.233 28.373 28.738 -0.220 0.000 0.907 41 Q HN 0.606 nan 8.270 nan 0.000 0.439 42 L N -0.464 120.660 121.223 -0.165 0.000 2.027 42 L HA -0.098 4.243 4.340 0.001 0.000 0.206 42 L C 1.655 178.364 176.870 -0.269 0.000 1.074 42 L CA 1.752 56.476 54.840 -0.193 0.000 0.745 42 L CB -0.329 41.604 42.059 -0.210 0.000 0.898 42 L HN 0.084 nan 8.230 nan 0.000 0.433 43 F N -0.377 119.416 119.950 -0.262 0.000 2.367 43 F HA 0.049 4.577 4.527 0.001 0.000 0.298 43 F C 2.449 178.182 175.800 -0.111 0.000 1.094 43 F CA 0.925 58.741 58.000 -0.307 0.000 1.409 43 F CB -0.880 37.718 39.000 -0.670 0.000 1.064 43 F HN 0.173 nan 8.300 nan 0.000 0.528 44 A N -0.710 122.008 122.820 -0.169 0.000 1.902 44 A HA -0.269 4.051 4.320 0.001 0.000 0.217 44 A C 2.027 179.681 177.584 0.116 0.000 1.181 44 A CA 1.493 53.559 52.037 0.049 0.000 0.623 44 A CB -1.393 17.562 19.000 -0.074 0.000 0.818 44 A HN 0.471 nan 8.150 nan 0.000 0.443 45 Y N 0.684 120.957 120.300 -0.046 0.000 2.165 45 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 45 Y C 2.643 178.543 175.900 0.000 0.000 1.155 45 Y CA 1.203 59.283 58.100 -0.033 0.000 1.164 45 Y CB -0.489 37.919 38.460 -0.085 0.000 0.978 45 Y HN 0.316 nan 8.280 nan 0.000 0.513 46 A N -0.363 122.474 122.820 0.028 0.000 2.024 46 A HA -0.131 4.190 4.320 0.001 0.000 0.220 46 A C 1.493 179.111 177.584 0.058 0.000 1.164 46 A CA 1.952 54.002 52.037 0.022 0.000 0.643 46 A CB -1.170 17.868 19.000 0.064 0.000 0.806 46 A HN 0.548 nan 8.150 nan 0.000 0.451 47 V N -2.219 117.781 119.914 0.143 0.000 2.804 47 V HA 0.282 4.402 4.120 0.001 0.000 0.360 47 V C 1.011 177.152 176.094 0.078 0.000 1.282 47 V CA 0.055 62.440 62.300 0.142 0.000 1.274 47 V CB -0.611 31.374 31.823 0.270 0.000 1.415 47 V HN 0.612 nan 8.190 nan 0.000 0.610 48 R N 0.635 121.105 120.500 -0.051 0.000 2.328 48 R HA -0.081 4.260 4.340 0.001 0.000 0.207 48 R C 1.217 177.503 176.300 -0.022 0.000 1.056 48 R CA 1.453 57.515 56.100 -0.063 0.000 1.016 48 R CB -0.526 29.634 30.300 -0.233 0.000 0.872 48 R HN 0.694 nan 8.270 nan 0.000 0.471 49 D N 0.852 121.241 120.400 -0.017 0.000 2.312 49 D HA -0.073 4.568 4.640 0.001 0.000 0.211 49 D C 0.017 176.333 176.300 0.026 0.000 0.964 49 D CA 0.602 54.600 54.000 -0.002 0.000 0.877 49 D CB 0.089 40.883 40.800 -0.010 0.000 0.924 49 D HN 0.103 nan 8.370 nan 0.000 0.515 50 K N 0.892 121.325 120.400 0.055 0.000 2.127 50 K HA 0.231 4.552 4.320 0.001 0.000 0.240 50 K C -0.198 176.456 176.600 0.090 0.000 1.024 50 K CA -0.539 55.791 56.287 0.072 0.000 0.918 50 K CB 0.512 33.072 32.500 0.099 0.000 1.108 50 K HN -0.084 nan 8.250 nan 0.000 0.485 51 D N 1.872 122.327 120.400 0.091 0.000 2.396 51 D HA 0.223 4.864 4.640 0.001 0.000 0.225 51 D C -0.582 175.808 176.300 0.149 0.000 1.121 51 D CA -0.205 53.858 54.000 0.104 0.000 0.853 51 D CB 0.457 41.303 40.800 0.078 0.000 1.043 51 D HN 0.184 nan 8.370 nan 0.000 0.500 52 N N 2.219 121.037 118.700 0.196 0.000 2.405 52 N HA 0.514 5.254 4.740 0.001 0.000 0.299 52 N C 0.064 175.749 175.510 0.290 0.000 1.075 52 N CA -0.468 52.765 53.050 0.305 0.000 0.884 52 N CB 2.304 41.039 38.487 0.413 0.000 1.194 52 N HN 0.421 nan 8.380 nan 0.000 0.491 53 I N -2.413 118.365 120.570 0.347 0.000 2.934 53 I HA 0.655 4.825 4.170 0.001 0.000 0.306 53 I C -1.339 175.061 176.117 0.471 0.000 1.110 53 I CA -1.050 60.446 61.300 0.326 0.000 1.019 53 I CB 2.300 40.439 38.000 0.231 0.000 1.227 53 I HN 0.207 nan 8.210 nan 0.000 0.434 54 F N 4.823 124.918 119.950 0.242 0.000 2.467 54 F HA 0.684 5.212 4.527 0.001 0.000 0.336 54 F C -1.158 174.761 175.800 0.199 0.000 1.123 54 F CA -1.030 57.114 58.000 0.240 0.000 0.964 54 F CB 1.336 40.431 39.000 0.159 0.000 1.136 54 F HN 0.313 nan 8.300 nan 0.000 0.447 55 I N 8.811 129.090 120.570 -0.484 0.000 2.330 55 I HA 0.324 4.494 4.170 0.001 0.000 0.289 55 I C -2.215 173.404 176.117 -0.830 0.000 1.001 55 I CA -2.109 58.950 61.300 -0.402 0.000 1.193 55 I CB 1.479 39.443 38.000 -0.059 0.000 1.345 55 I HN 0.406 nan 8.210 nan 0.000 0.461 56 P HA 0.140 nan 4.420 nan 0.000 0.276 56 P C -0.235 177.001 177.300 -0.108 0.000 1.235 56 P CA 0.201 63.093 63.100 -0.347 0.000 0.772 56 P CB 0.945 32.621 31.700 -0.041 0.000 0.871 57 N N 2.069 120.760 118.700 -0.016 0.000 1.241 57 N HA -0.207 4.533 4.740 0.001 0.000 0.135 57 N C 0.805 176.344 175.510 0.048 0.000 0.723 57 N CA 2.376 55.461 53.050 0.058 0.000 0.950 57 N CB -1.962 36.567 38.487 0.070 0.000 1.215 57 N HN 0.641 nan 8.380 nan 0.000 0.520 58 T N -2.191 112.397 114.554 0.057 0.000 3.228 58 T HA 0.210 4.560 4.350 0.001 0.000 0.278 58 T C -0.282 174.458 174.700 0.066 0.000 1.014 58 T CA -0.205 61.928 62.100 0.055 0.000 0.904 58 T CB 0.111 69.010 68.868 0.053 0.000 1.110 58 T HN 0.324 nan 8.240 nan 0.000 0.541 59 D N 1.190 121.623 120.400 0.056 0.000 2.494 59 D HA 0.206 4.847 4.640 0.001 0.000 0.217 59 D C 0.495 176.860 176.300 0.108 0.000 1.153 59 D CA -1.213 52.830 54.000 0.071 0.000 0.954 59 D CB -0.099 40.725 40.800 0.039 0.000 1.034 59 D HN 0.149 nan 8.370 nan 0.000 0.518 60 F N 2.678 122.613 119.950 -0.026 0.000 2.216 60 F HA -0.183 4.345 4.527 0.002 0.000 0.300 60 F C 2.309 178.102 175.800 -0.012 0.000 1.085 60 F CA 1.565 59.551 58.000 -0.023 0.000 1.326 60 F CB -0.369 38.620 39.000 -0.017 0.000 1.027 60 F HN 0.344 nan 8.300 nan 0.000 0.497 61 S N -0.687 114.962 115.700 -0.084 0.000 2.469 61 S HA -0.156 4.315 4.470 0.001 0.000 0.238 61 S C 1.629 176.152 174.600 -0.128 0.000 0.998 61 S CA 0.905 59.002 58.200 -0.172 0.000 0.957 61 S CB -0.640 62.519 63.200 -0.070 0.000 0.764 61 S HN 0.515 nan 8.310 nan 0.000 0.514 62 K N 1.322 121.681 120.400 -0.068 0.000 2.387 62 K HA 0.419 4.740 4.320 0.001 0.000 0.198 62 K C 0.387 176.970 176.600 -0.029 0.000 1.022 62 K CA 0.123 56.389 56.287 -0.035 0.000 1.128 62 K CB 0.375 32.874 32.500 -0.001 0.000 0.853 62 K HN 0.460 nan 8.250 nan 0.000 0.523 63 A N 2.016 124.796 122.820 -0.067 0.000 2.511 63 A HA 0.137 4.458 4.320 0.001 0.000 0.242 63 A C -0.128 177.470 177.584 0.024 0.000 1.069 63 A CA 0.314 52.343 52.037 -0.015 0.000 0.763 63 A CB 0.200 19.191 19.000 -0.014 0.000 1.001 63 A HN 0.265 nan 8.150 nan 0.000 0.498 64 R N 1.467 122.032 120.500 0.108 0.000 2.750 64 R HA 0.316 4.656 4.340 0.001 0.000 0.281 64 R C -0.697 175.695 176.300 0.152 0.000 0.972 64 R CA -0.942 55.227 56.100 0.114 0.000 0.912 64 R CB 1.992 32.370 30.300 0.131 0.000 1.187 64 R HN 0.775 nan 8.270 nan 0.000 0.464 65 K N 2.105 122.574 120.400 0.115 0.000 2.524 65 K HA 0.007 4.328 4.320 0.001 0.000 0.279 65 K C -0.259 176.423 176.600 0.137 0.000 0.993 65 K CA 0.451 56.812 56.287 0.124 0.000 1.030 65 K CB 0.370 32.923 32.500 0.088 0.000 0.891 65 K HN 0.313 nan 8.250 nan 0.000 0.488 66 L N 4.564 125.881 121.223 0.158 0.000 2.270 66 L HA 0.144 4.485 4.340 0.001 0.000 0.286 66 L C 0.389 177.324 176.870 0.108 0.000 1.059 66 L CA -0.218 54.700 54.840 0.130 0.000 0.839 66 L CB 0.323 42.475 42.059 0.154 0.000 1.221 66 L HN 0.676 nan 8.230 nan 0.000 0.431 67 E N 2.998 123.249 120.200 0.085 0.000 2.227 67 E HA 0.558 4.909 4.350 0.001 0.000 0.268 67 E C -1.083 175.569 176.600 0.086 0.000 0.907 67 E CA -1.005 55.443 56.400 0.081 0.000 0.786 67 E CB 2.497 32.238 29.700 0.068 0.000 1.191 67 E HN 0.102 nan 8.360 nan 0.000 0.411 68 V N 2.313 122.282 119.914 0.092 0.000 2.498 68 V HA 0.292 4.413 4.120 0.001 0.000 0.279 68 V C 0.475 176.627 176.094 0.097 0.000 1.048 68 V CA 0.143 62.513 62.300 0.118 0.000 0.967 68 V CB 0.886 32.785 31.823 0.127 0.000 0.988 68 V HN 0.950 nan 8.190 nan 0.000 0.473 69 T N 0.598 115.215 114.554 0.105 0.000 2.773 69 T HA 0.385 4.735 4.350 0.001 0.000 0.278 69 T C 0.916 175.665 174.700 0.082 0.000 1.011 69 T CA -0.052 62.109 62.100 0.101 0.000 1.014 69 T CB 1.589 70.538 68.868 0.135 0.000 1.293 69 T HN 0.725 nan 8.240 nan 0.000 0.554 70 E N -0.493 119.737 120.200 0.050 0.000 2.409 70 E HA -0.127 4.223 4.350 0.001 0.000 0.198 70 E C 0.690 177.170 176.600 -0.200 0.000 1.024 70 E CA 1.040 57.392 56.400 -0.080 0.000 0.861 70 E CB -0.501 29.110 29.700 -0.147 0.000 0.788 70 E HN 0.743 nan 8.360 nan 0.000 0.521 71 Y N 0.397 120.683 120.300 -0.024 0.000 2.478 71 Y HA 0.308 4.858 4.550 0.001 0.000 0.261 71 Y C 1.309 177.160 175.900 -0.082 0.000 1.127 71 Y CA 0.481 58.550 58.100 -0.050 0.000 1.288 71 Y CB 1.301 39.733 38.460 -0.047 0.000 1.084 71 Y HN 0.306 nan 8.280 nan 0.000 0.530 72 G N -0.404 108.429 108.800 0.056 0.000 2.295 72 G HA2 -0.128 3.833 3.960 0.001 0.000 0.195 72 G HA3 -0.128 3.833 3.960 0.001 0.000 0.195 72 G C -1.437 173.496 174.900 0.055 0.000 1.269 72 G CA -0.723 44.358 45.100 -0.031 0.000 1.170 72 G HN -0.166 nan 8.290 nan 0.000 0.511 73 V N 2.012 121.945 119.914 0.032 0.000 2.488 73 V HA 0.528 4.649 4.120 0.001 0.000 0.277 73 V C 0.437 176.533 176.094 0.004 0.000 1.046 73 V CA 0.318 62.653 62.300 0.058 0.000 0.986 73 V CB 0.930 32.788 31.823 0.059 0.000 0.989 73 V HN 0.649 nan 8.190 nan 0.000 0.475 74 E N 3.646 123.859 120.200 0.021 0.000 2.378 74 E HA 0.578 4.929 4.350 0.001 0.000 0.265 74 E C -1.192 175.416 176.600 0.012 0.000 0.932 74 E CA -1.051 55.347 56.400 -0.004 0.000 0.795 74 E CB 2.532 32.233 29.700 0.003 0.000 1.296 74 E HN 0.450 nan 8.360 nan 0.000 0.438 75 L N 1.359 122.585 121.223 0.005 0.000 2.331 75 L HA 0.386 4.726 4.340 0.001 0.000 0.278 75 L C 0.694 177.590 176.870 0.043 0.000 1.106 75 L CA -0.071 54.794 54.840 0.042 0.000 0.824 75 L CB 0.838 42.926 42.059 0.048 0.000 1.142 75 L HN 0.666 nan 8.230 nan 0.000 0.443 76 G N 2.223 111.058 108.800 0.059 0.000 3.194 76 G HA2 0.304 4.264 3.960 0.001 0.000 0.160 76 G HA3 0.304 4.264 3.960 0.001 0.000 0.160 76 G C -0.522 174.406 174.900 0.046 0.000 1.267 76 G CA -0.382 44.747 45.100 0.048 0.000 0.962 76 G HN 0.660 nan 8.290 nan 0.000 0.612 77 E N -0.299 119.924 120.200 0.039 0.000 2.392 77 E HA 0.234 4.585 4.350 0.001 0.000 0.256 77 E C -0.170 176.448 176.600 0.029 0.000 1.145 77 E CA -0.648 55.769 56.400 0.029 0.000 0.929 77 E CB 0.812 30.525 29.700 0.021 0.000 0.998 77 E HN 0.120 nan 8.360 nan 0.000 0.442 78 I N 2.316 122.893 120.570 0.012 0.000 2.668 78 I HA -0.076 4.095 4.170 0.001 0.000 0.285 78 I C 0.362 176.468 176.117 -0.019 0.000 1.168 78 I CA 0.787 62.083 61.300 -0.007 0.000 1.424 78 I CB 0.202 38.187 38.000 -0.025 0.000 1.377 78 I HN 0.658 nan 8.210 nan 0.000 0.560 79 S N 8.181 123.864 115.700 -0.027 0.000 2.317 79 S HA 0.377 4.848 4.470 0.001 0.000 0.144 79 S C -2.345 172.202 174.600 -0.088 0.000 1.660 79 S CA -0.920 57.260 58.200 -0.034 0.000 1.273 79 S CB 1.005 64.214 63.200 0.016 0.000 1.330 79 S HN 0.449 nan 8.310 nan 0.000 0.395 80 P HA 0.308 nan 4.420 nan 0.000 0.218 80 P C 0.760 177.866 177.300 -0.324 0.000 1.793 80 P CA 0.124 62.909 63.100 -0.526 0.000 0.941 80 P CB -0.127 30.982 31.700 -0.985 0.000 1.919 81 G N 1.428 110.211 108.800 -0.028 0.000 2.572 81 G HA2 0.100 4.061 3.960 0.001 0.000 0.261 81 G HA3 0.100 4.061 3.960 0.001 0.000 0.261 81 G C 0.137 175.220 174.900 0.305 0.000 1.197 81 G CA -0.420 44.754 45.100 0.123 0.000 0.870 81 G HN 0.168 nan 8.290 nan 0.000 0.548 82 N N -1.148 117.698 118.700 0.242 0.000 2.292 82 N HA 0.171 4.911 4.740 0.001 0.000 0.242 82 N C 0.423 175.996 175.510 0.104 0.000 1.243 82 N CA 0.194 53.337 53.050 0.155 0.000 0.851 82 N CB 1.134 39.666 38.487 0.075 0.000 1.093 82 N HN 0.524 nan 8.380 nan 0.000 0.450 83 V N -1.291 118.649 119.914 0.044 0.000 3.001 83 V HA 0.524 4.645 4.120 0.001 0.000 0.314 83 V C 0.648 176.733 176.094 -0.015 0.000 1.099 83 V CA -0.738 61.576 62.300 0.023 0.000 0.989 83 V CB 2.237 34.071 31.823 0.018 0.000 1.040 83 V HN 0.739 nan 8.190 nan 0.000 0.434 84 D N 0.657 121.046 120.400 -0.018 0.000 2.389 84 D HA 0.073 4.714 4.640 0.001 0.000 0.206 84 D C 0.110 176.379 176.300 -0.052 0.000 1.055 84 D CA 0.324 54.304 54.000 -0.034 0.000 0.856 84 D CB 1.243 42.028 40.800 -0.026 0.000 0.957 84 D HN 0.403 nan 8.370 nan 0.000 0.509 85 V N 1.720 121.596 119.914 -0.063 0.000 2.569 85 V HA 0.294 4.415 4.120 0.001 0.000 0.301 85 V C -0.983 175.052 176.094 -0.099 0.000 1.044 85 V CA -1.014 61.237 62.300 -0.082 0.000 0.874 85 V CB 2.080 33.841 31.823 -0.104 0.000 1.002 85 V HN 0.094 nan 8.190 nan 0.000 0.424 86 L N 6.732 127.906 121.223 -0.082 0.000 2.272 86 L HA 0.682 5.022 4.340 0.001 0.000 0.289 86 L C -0.468 176.380 176.870 -0.038 0.000 1.032 86 L CA 0.021 54.815 54.840 -0.078 0.000 0.810 86 L CB 1.617 43.627 42.059 -0.081 0.000 1.205 86 L HN 0.453 nan 8.230 nan 0.000 0.422 87 V N 6.824 126.699 119.914 -0.066 0.000 2.328 87 V HA 0.360 4.480 4.120 0.001 0.000 0.278 87 V C 0.165 176.368 176.094 0.181 0.000 1.021 87 V CA -0.617 61.706 62.300 0.037 0.000 0.838 87 V CB 1.152 32.917 31.823 -0.096 0.000 0.999 87 V HN 0.582 nan 8.190 nan 0.000 0.447 88 L N 6.083 127.469 121.223 0.271 0.000 2.331 88 L HA 0.482 4.823 4.340 0.001 0.000 0.278 88 L C -0.203 176.998 176.870 0.552 0.000 1.106 88 L CA -0.216 54.868 54.840 0.406 0.000 0.824 88 L CB 0.729 43.055 42.059 0.445 0.000 1.142 88 L HN 0.410 nan 8.230 nan 0.000 0.443 89 L N 1.933 123.449 121.223 0.488 0.000 2.357 89 L HA 0.354 4.695 4.340 0.001 0.000 0.273 89 L C 1.589 178.582 176.870 0.205 0.000 1.080 89 L CA -0.309 54.742 54.840 0.351 0.000 0.803 89 L CB 1.326 43.578 42.059 0.322 0.000 1.174 89 L HN 0.762 nan 8.230 nan 0.000 0.443 90 G N 1.457 110.119 108.800 -0.230 0.000 2.485 90 G HA2 -0.220 3.740 3.960 0.001 0.000 0.221 90 G HA3 -0.220 3.740 3.960 0.001 0.000 0.221 90 G C 1.360 176.000 174.900 -0.435 0.000 1.115 90 G CA 0.886 45.509 45.100 -0.795 0.000 0.751 90 G HN 0.926 nan 8.290 nan 0.000 0.567 91 G N 0.802 109.520 108.800 -0.136 0.000 2.448 91 G HA2 -0.104 3.857 3.960 0.001 0.000 0.219 91 G HA3 -0.104 3.857 3.960 0.001 0.000 0.219 91 G C 1.688 176.568 174.900 -0.034 0.000 1.127 91 G CA 0.511 45.575 45.100 -0.060 0.000 0.766 91 G HN 0.458 nan 8.290 nan 0.000 0.552 92 L N 1.595 122.845 121.223 0.045 0.000 2.265 92 L HA -0.071 4.270 4.340 0.001 0.000 0.215 92 L C 2.855 179.719 176.870 -0.011 0.000 1.117 92 L CA 1.329 56.260 54.840 0.153 0.000 0.782 92 L CB -0.229 42.065 42.059 0.392 0.000 0.914 92 L HN 0.417 nan 8.230 nan 0.000 0.441 93 S N -1.749 113.672 115.700 -0.465 0.000 2.575 93 S HA 0.178 4.649 4.470 0.001 0.000 0.215 93 S C 0.772 175.149 174.600 -0.372 0.000 0.966 93 S CA -0.342 57.320 58.200 -0.895 0.000 0.911 93 S CB -0.049 62.246 63.200 -1.507 0.000 0.780 93 S HN 0.194 nan 8.310 nan 0.000 0.514 94 M N 1.859 121.336 119.600 -0.205 0.000 2.235 94 M HA 0.322 4.802 4.480 0.001 0.000 0.351 94 M C -1.733 174.548 176.300 -0.032 0.000 1.178 94 M CA -2.194 53.033 55.300 -0.122 0.000 1.143 94 M CB 0.734 33.271 32.600 -0.104 0.000 1.530 94 M HN -0.078 nan 8.290 nan 0.000 0.461 95 P HA -0.164 nan 4.420 nan 0.000 0.215 95 P C 1.181 178.499 177.300 0.030 0.000 1.163 95 P CA 1.706 64.817 63.100 0.019 0.000 0.894 95 P CB 0.036 31.741 31.700 0.009 0.000 0.791 96 G N -0.333 108.477 108.800 0.018 0.000 2.408 96 G HA2 -0.127 3.834 3.960 0.001 0.000 0.213 96 G HA3 -0.127 3.834 3.960 0.001 0.000 0.213 96 G C 1.404 176.325 174.900 0.035 0.000 1.177 96 G CA 0.677 45.791 45.100 0.025 0.000 0.802 96 G HN 0.393 nan 8.290 nan 0.000 0.533 97 I N -0.468 120.121 120.570 0.033 0.000 3.226 97 I HA 0.355 4.525 4.170 0.001 0.000 0.277 97 I C 1.475 177.632 176.117 0.067 0.000 1.243 97 I CA -0.003 61.325 61.300 0.046 0.000 1.459 97 I CB -0.243 37.781 38.000 0.040 0.000 1.093 97 I HN 0.045 nan 8.210 nan 0.000 0.453 98 G N 0.725 109.566 108.800 0.069 0.000 2.588 98 G HA2 0.479 4.440 3.960 0.001 0.000 0.281 98 G HA3 0.479 4.440 3.960 0.001 0.000 0.281 98 G C -0.716 174.278 174.900 0.157 0.000 1.236 98 G CA -0.399 44.767 45.100 0.110 0.000 0.969 98 G HN 0.244 nan 8.290 nan 0.000 0.504 99 S N -0.155 115.689 115.700 0.240 0.000 2.549 99 S HA 0.305 4.775 4.470 0.001 0.000 0.297 99 S C -0.162 174.579 174.600 0.236 0.000 1.115 99 S CA -0.601 57.728 58.200 0.215 0.000 1.059 99 S CB 1.557 64.885 63.200 0.213 0.000 1.046 99 S HN 0.776 nan 8.310 nan 0.000 0.506 100 D N 1.212 121.695 120.400 0.138 0.000 2.443 100 D HA -0.031 4.610 4.640 0.001 0.000 0.239 100 D C 1.026 177.345 176.300 0.032 0.000 1.136 100 D CA -0.348 53.710 54.000 0.098 0.000 0.879 100 D CB 0.544 41.379 40.800 0.058 0.000 1.195 100 D HN 0.359 nan 8.370 nan 0.000 0.443 101 I N 2.441 122.988 120.570 -0.037 0.000 2.454 101 I HA -0.226 3.945 4.170 0.001 0.000 0.254 101 I C 1.905 177.903 176.117 -0.198 0.000 1.156 101 I CA 1.256 62.413 61.300 -0.239 0.000 1.433 101 I CB -0.099 37.699 38.000 -0.336 0.000 1.082 101 I HN 0.382 nan 8.210 nan 0.000 0.432 102 E N 0.404 120.537 120.200 -0.110 0.000 2.106 102 E HA -0.179 4.172 4.350 0.001 0.000 0.192 102 E C 1.815 178.367 176.600 -0.079 0.000 0.984 102 E CA 1.084 57.427 56.400 -0.095 0.000 0.806 102 E CB -0.488 29.176 29.700 -0.061 0.000 0.750 102 E HN 0.537 nan 8.360 nan 0.000 0.458 103 D N 0.514 120.886 120.400 -0.047 0.000 2.144 103 D HA -0.106 4.534 4.640 0.001 0.000 0.199 103 D C 2.112 178.384 176.300 -0.046 0.000 0.984 103 D CA 0.704 54.689 54.000 -0.024 0.000 0.834 103 D CB -0.109 40.701 40.800 0.016 0.000 0.955 103 D HN 0.023 nan 8.370 nan 0.000 0.465 104 V N 1.097 120.966 119.914 -0.074 0.000 2.307 104 V HA -0.231 3.890 4.120 0.001 0.000 0.245 104 V C 2.326 178.320 176.094 -0.167 0.000 1.045 104 V CA 1.542 63.776 62.300 -0.110 0.000 1.024 104 V CB -0.366 31.337 31.823 -0.201 0.000 0.651 104 V HN 0.152 nan 8.190 nan 0.000 0.449 105 K N 0.253 120.534 120.400 -0.197 0.000 2.057 105 K HA -0.243 4.077 4.320 0.001 0.000 0.207 105 K C 2.238 178.750 176.600 -0.146 0.000 1.049 105 K CA 1.658 57.831 56.287 -0.190 0.000 0.931 105 K CB -0.223 32.166 32.500 -0.185 0.000 0.714 105 K HN 0.237 nan 8.250 nan 0.000 0.440 106 K N 1.482 121.814 120.400 -0.113 0.000 2.057 106 K HA -0.131 4.190 4.320 0.001 0.000 0.206 106 K C 1.901 178.434 176.600 -0.113 0.000 1.050 106 K CA 0.915 57.147 56.287 -0.091 0.000 0.935 106 K CB -0.410 32.056 32.500 -0.057 0.000 0.715 106 K HN 0.020 nan 8.250 nan 0.000 0.439 107 L N 0.240 121.394 121.223 -0.115 0.000 2.012 107 L HA -0.132 4.209 4.340 0.001 0.000 0.210 107 L C 1.938 178.666 176.870 -0.236 0.000 1.073 107 L CA 1.618 56.359 54.840 -0.165 0.000 0.748 107 L CB -0.619 41.379 42.059 -0.103 0.000 0.891 107 L HN 0.079 nan 8.230 nan 0.000 0.431 108 V N -0.501 119.297 119.914 -0.192 0.000 2.343 108 V HA -0.262 3.858 4.120 0.001 0.000 0.247 108 V C 2.637 178.614 176.094 -0.195 0.000 1.051 108 V CA 1.848 64.029 62.300 -0.198 0.000 1.036 108 V CB -0.659 31.046 31.823 -0.197 0.000 0.654 108 V HN 0.468 nan 8.190 nan 0.000 0.451 109 E N 0.282 120.381 120.200 -0.168 0.000 2.106 109 E HA -0.189 4.162 4.350 0.001 0.000 0.192 109 E C 1.838 178.344 176.600 -0.157 0.000 0.984 109 E CA 1.365 57.681 56.400 -0.140 0.000 0.806 109 E CB -0.240 29.397 29.700 -0.106 0.000 0.750 109 E HN 0.593 nan 8.360 nan 0.000 0.458 110 D N -0.970 119.305 120.400 -0.207 0.000 2.137 110 D HA -0.013 4.628 4.640 0.001 0.000 0.202 110 D C 1.496 177.523 176.300 -0.455 0.000 0.970 110 D CA 1.512 55.367 54.000 -0.242 0.000 0.837 110 D CB -0.128 40.550 40.800 -0.203 0.000 0.981 110 D HN 0.258 nan 8.370 nan 0.000 0.475 111 A N -0.176 122.227 122.820 -0.695 0.000 2.063 111 A HA 0.145 4.466 4.320 0.001 0.000 0.211 111 A C 0.883 178.256 177.584 -0.352 0.000 1.177 111 A CA -0.138 51.361 52.037 -0.898 0.000 0.759 111 A CB 0.044 18.350 19.000 -1.156 0.000 0.857 111 A HN 0.170 nan 8.150 nan 0.000 0.468 112 L N 1.794 122.865 121.223 -0.253 0.000 2.278 112 L HA 0.327 4.668 4.340 0.001 0.000 0.287 112 L C -0.016 176.791 176.870 -0.106 0.000 1.072 112 L CA -0.382 54.367 54.840 -0.151 0.000 0.819 112 L CB 0.392 42.366 42.059 -0.141 0.000 1.176 112 L HN 0.337 nan 8.230 nan 0.000 0.435 113 E N 2.971 123.129 120.200 -0.069 0.000 2.438 113 E HA -0.038 4.312 4.350 0.001 0.000 0.261 113 E C -0.265 176.305 176.600 -0.050 0.000 1.103 113 E CA 0.123 56.496 56.400 -0.045 0.000 0.959 113 E CB 0.389 30.073 29.700 -0.027 0.000 0.958 113 E HN 0.553 nan 8.360 nan 0.000 0.447 114 E N -0.011 120.165 120.200 -0.041 0.000 2.465 114 E HA -0.010 4.340 4.350 0.001 0.000 0.260 114 E C 0.662 177.240 176.600 -0.038 0.000 0.980 114 E CA 0.863 57.239 56.400 -0.040 0.000 0.927 114 E CB 0.169 29.850 29.700 -0.032 0.000 0.934 114 E HN 0.727 nan 8.360 nan 0.000 0.459 115 G N 2.800 111.575 108.800 -0.042 0.000 2.179 115 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 115 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 115 G C 0.514 175.388 174.900 -0.042 0.000 0.977 115 G CA -0.040 45.037 45.100 -0.039 0.000 0.641 115 G HN 0.835 nan 8.290 nan 0.000 0.533 116 G N -0.599 108.171 108.800 -0.049 0.000 2.634 116 G HA2 0.515 4.475 3.960 0.001 0.000 0.255 116 G HA3 0.515 4.475 3.960 0.001 0.000 0.255 116 G C -0.156 174.710 174.900 -0.056 0.000 1.205 116 G CA -0.204 44.864 45.100 -0.053 0.000 0.884 116 G HN 0.422 nan 8.290 nan 0.000 0.549 117 E N -0.862 119.305 120.200 -0.055 0.000 2.179 117 E HA 0.320 4.670 4.350 0.001 0.000 0.275 117 E C -1.069 175.506 176.600 -0.041 0.000 0.945 117 E CA -0.737 55.635 56.400 -0.047 0.000 0.792 117 E CB 2.358 32.031 29.700 -0.045 0.000 1.125 117 E HN 0.199 nan 8.360 nan 0.000 0.397 118 L N 4.053 125.259 121.223 -0.028 0.000 2.272 118 L HA 0.422 4.763 4.340 0.001 0.000 0.289 118 L C -0.989 175.960 176.870 0.132 0.000 1.032 118 L CA 0.198 55.036 54.840 -0.005 0.000 0.810 118 L CB 0.636 42.632 42.059 -0.106 0.000 1.205 118 L HN 0.576 nan 8.230 nan 0.000 0.422 119 M N 3.288 122.991 119.600 0.172 0.000 2.716 119 M HA 0.717 5.197 4.480 0.001 0.000 0.307 119 M C -0.031 176.423 176.300 0.258 0.000 1.223 119 M CA -0.731 54.692 55.300 0.206 0.000 0.871 119 M CB 2.333 35.001 32.600 0.115 0.000 1.739 119 M HN 0.701 nan 8.290 nan 0.000 0.475 120 G N 1.262 110.049 108.800 -0.022 0.000 2.617 120 G HA2 0.707 4.668 3.960 0.001 0.000 0.306 120 G HA3 0.707 4.668 3.960 0.001 0.000 0.306 120 G C -2.327 172.636 174.900 0.104 0.000 1.360 120 G CA -0.368 44.710 45.100 -0.036 0.000 0.983 120 G HN 0.477 nan 8.290 nan 0.000 0.496 121 L N 2.589 123.942 121.223 0.218 0.000 2.372 121 L HA 0.753 5.093 4.340 0.001 0.000 0.274 121 L C 0.158 176.956 176.870 -0.120 0.000 0.988 121 L CA -0.786 54.019 54.840 -0.059 0.000 0.833 121 L CB 0.778 42.681 42.059 -0.259 0.000 1.236 121 L HN 0.887 nan 8.230 nan 0.000 0.410 122 C N 1.350 120.481 119.300 -0.282 0.000 3.318 122 C HA 0.748 5.209 4.460 0.001 0.000 0.329 122 C C -0.990 173.632 174.990 -0.614 0.000 1.449 122 C CA -1.294 57.457 59.018 -0.445 0.000 1.397 122 C CB 1.457 28.831 27.740 -0.610 0.000 1.810 122 C HN 0.668 nan 8.230 nan 0.000 0.449 123 Y N 0.559 120.677 120.300 -0.302 0.000 2.524 123 Y HA 0.633 5.184 4.550 0.001 0.000 0.344 123 Y C 0.775 176.550 175.900 -0.209 0.000 1.012 123 Y CA -0.996 56.970 58.100 -0.223 0.000 1.068 123 Y CB 1.313 39.633 38.460 -0.234 0.000 1.249 123 Y HN 0.732 nan 8.280 nan 0.000 0.468 124 M N 1.407 120.999 119.600 -0.014 0.000 2.576 124 M HA -0.291 4.190 4.480 0.001 0.000 0.200 124 M C -0.053 176.185 176.300 -0.104 0.000 0.487 124 M CA 1.155 56.421 55.300 -0.056 0.000 0.553 124 M CB -2.305 30.266 32.600 -0.048 0.000 2.042 124 M HN 0.939 nan 8.290 nan 0.000 0.758 125 D N -1.719 118.606 120.400 -0.125 0.000 2.870 125 D HA -0.211 4.430 4.640 0.001 0.000 0.228 125 D C 0.771 176.953 176.300 -0.197 0.000 1.147 125 D CA 1.286 55.205 54.000 -0.135 0.000 0.757 125 D CB -0.434 40.303 40.800 -0.104 0.000 1.091 125 D HN 0.536 nan 8.370 nan 0.000 0.429 126 M N -0.907 118.529 119.600 -0.273 0.000 2.080 126 M HA -0.084 4.396 4.480 0.001 0.000 0.260 126 M C 1.577 177.655 176.300 -0.370 0.000 1.068 126 M CA 1.749 56.829 55.300 -0.366 0.000 1.109 126 M CB -0.404 31.879 32.600 -0.529 0.000 1.342 126 M HN 0.223 nan 8.290 nan 0.000 0.405 127 F N -0.367 119.426 119.950 -0.262 0.000 2.113 127 F HA -0.019 4.508 4.527 0.001 0.000 0.297 127 F C 2.455 178.030 175.800 -0.375 0.000 1.103 127 F CA 1.269 59.128 58.000 -0.236 0.000 1.248 127 F CB -1.612 37.379 39.000 -0.015 0.000 0.999 127 F HN 0.221 nan 8.300 nan 0.000 0.475 128 A N 0.255 122.755 122.820 -0.533 0.000 1.877 128 A HA -0.206 4.115 4.320 0.001 0.000 0.216 128 A C 2.317 179.727 177.584 -0.290 0.000 1.186 128 A CA 1.730 53.286 52.037 -0.802 0.000 0.620 128 A CB -0.742 17.820 19.000 -0.729 0.000 0.822 128 A HN 0.322 nan 8.150 nan 0.000 0.443 129 R N -0.500 119.875 120.500 -0.208 0.000 2.120 129 R HA -0.051 4.290 4.340 0.001 0.000 0.234 129 R C 2.174 178.429 176.300 -0.076 0.000 1.123 129 R CA 1.095 57.122 56.100 -0.121 0.000 0.975 129 R CB -0.410 29.816 30.300 -0.122 0.000 0.866 129 R HN 0.500 nan 8.270 nan 0.000 0.446 130 A N -0.036 122.728 122.820 -0.094 0.000 2.209 130 A HA 0.150 4.470 4.320 0.001 0.000 0.212 130 A C 1.572 179.276 177.584 0.200 0.000 1.158 130 A CA 0.952 52.971 52.037 -0.030 0.000 0.742 130 A CB -0.219 18.584 19.000 -0.329 0.000 0.790 130 A HN 0.467 nan 8.150 nan 0.000 0.472 131 G N -3.084 105.823 108.800 0.178 0.000 2.157 131 G HA2 -0.280 3.681 3.960 0.001 0.000 0.248 131 G HA3 -0.280 3.681 3.960 0.001 0.000 0.248 131 G C 0.498 175.627 174.900 0.381 0.000 0.979 131 G CA 0.481 45.721 45.100 0.233 0.000 0.650 131 G HN 0.442 nan 8.290 nan 0.000 0.529 132 W N 0.092 121.475 121.300 0.138 0.000 2.465 132 W HA 0.237 4.897 4.660 0.001 0.000 0.268 132 W C 2.039 178.782 176.519 0.373 0.000 1.242 132 W CA 1.102 58.591 57.345 0.240 0.000 1.248 132 W CB -0.553 29.128 29.460 0.368 0.000 1.118 132 W HN 0.413 nan 8.180 nan 0.000 0.587 133 Y N 0.321 120.861 120.300 0.399 0.000 2.352 133 Y HA -0.138 4.413 4.550 0.001 0.000 0.292 133 Y C 2.048 178.044 175.900 0.159 0.000 1.136 133 Y CA 0.705 58.977 58.100 0.287 0.000 1.227 133 Y CB -1.132 37.449 38.460 0.202 0.000 0.991 133 Y HN 0.196 nan 8.280 nan 0.000 0.545 134 E N -0.624 119.749 120.200 0.288 0.000 2.250 134 E HA 0.005 4.355 4.350 0.001 0.000 0.192 134 E C 1.953 178.589 176.600 0.060 0.000 0.986 134 E CA 0.332 56.824 56.400 0.153 0.000 0.849 134 E CB 0.009 29.788 29.700 0.132 0.000 0.797 134 E HN 0.393 nan 8.360 nan 0.000 0.482 135 L N 0.410 121.649 121.223 0.026 0.000 2.307 135 L HA 0.151 4.492 4.340 0.001 0.000 0.211 135 L C 0.967 177.702 176.870 -0.225 0.000 1.099 135 L CA 0.460 55.226 54.840 -0.123 0.000 0.816 135 L CB 0.117 42.033 42.059 -0.238 0.000 0.952 135 L HN -0.002 nan 8.230 nan 0.000 0.455 136 L N -1.011 120.073 121.223 -0.232 0.000 2.309 136 L HA 0.365 4.706 4.340 0.001 0.000 0.261 136 L C -0.821 175.870 176.870 -0.300 0.000 1.021 136 L CA -0.693 53.908 54.840 -0.398 0.000 0.823 136 L CB 2.135 43.723 42.059 -0.786 0.000 1.366 136 L HN -0.249 nan 8.230 nan 0.000 0.423 137 D N 1.162 121.372 120.400 -0.317 0.000 2.557 137 D HA 0.265 4.905 4.640 0.001 0.000 0.236 137 D C -0.564 175.618 176.300 -0.197 0.000 1.154 137 D CA -0.268 53.621 54.000 -0.186 0.000 0.985 137 D CB -0.143 40.574 40.800 -0.138 0.000 1.010 137 D HN 0.095 nan 8.370 nan 0.000 0.516 138 F N 1.099 120.973 119.950 -0.126 0.000 2.529 138 F HA 0.062 4.589 4.527 0.001 0.000 0.365 138 F C 1.873 177.591 175.800 -0.138 0.000 1.102 138 F CA -0.050 57.862 58.000 -0.146 0.000 1.271 138 F CB 0.935 39.821 39.000 -0.190 0.000 1.120 138 F HN 0.204 nan 8.300 nan 0.000 0.579 139 D N 1.237 121.699 120.400 0.104 0.000 2.213 139 D HA -0.025 4.616 4.640 0.001 0.000 0.205 139 D C 0.083 176.383 176.300 -0.000 0.000 0.961 139 D CA 0.989 55.002 54.000 0.022 0.000 0.853 139 D CB 0.401 41.200 40.800 -0.001 0.000 0.967 139 D HN 0.363 nan 8.370 nan 0.000 0.496 140 C N 0.607 119.916 119.300 0.015 0.000 2.891 140 C HA 0.540 5.000 4.460 0.001 0.000 0.342 140 C C -1.419 173.510 174.990 -0.101 0.000 1.126 140 C CA -0.527 58.465 59.018 -0.043 0.000 1.322 140 C CB 0.883 28.610 27.740 -0.022 0.000 1.763 140 C HN -0.079 nan 8.230 nan 0.000 0.491 141 V N 6.310 126.126 119.914 -0.163 0.000 2.656 141 V HA 0.586 4.707 4.120 0.001 0.000 0.307 141 V C -0.409 175.662 176.094 -0.038 0.000 1.051 141 V CA -0.345 61.839 62.300 -0.193 0.000 0.893 141 V CB 1.898 33.523 31.823 -0.330 0.000 0.999 141 V HN 0.775 nan 8.190 nan 0.000 0.426 142 I N 3.971 124.548 120.570 0.011 0.000 2.389 142 I HA 0.457 4.628 4.170 0.001 0.000 0.288 142 I C -0.479 175.664 176.117 0.043 0.000 0.999 142 I CA -0.344 61.011 61.300 0.091 0.000 1.129 142 I CB 1.797 39.861 38.000 0.106 0.000 1.288 142 I HN 0.650 nan 8.210 nan 0.000 0.444 143 N N 5.204 123.942 118.700 0.063 0.000 2.314 143 N HA 0.755 5.496 4.740 0.001 0.000 0.294 143 N C -1.292 174.137 175.510 -0.136 0.000 1.029 143 N CA -0.355 52.647 53.050 -0.081 0.000 0.845 143 N CB 1.895 40.352 38.487 -0.050 0.000 1.321 143 N HN 0.690 nan 8.380 nan 0.000 0.481 144 A N 2.231 124.864 122.820 -0.313 0.000 2.355 144 A HA 0.597 4.917 4.320 0.001 0.000 0.324 144 A C -1.229 176.286 177.584 -0.115 0.000 1.117 144 A CA -0.738 51.122 52.037 -0.294 0.000 0.785 144 A CB 0.825 19.573 19.000 -0.420 0.000 1.254 144 A HN 0.713 nan 8.150 nan 0.000 0.453 145 D N 1.047 121.386 120.400 -0.102 0.000 2.198 145 D HA 0.569 5.210 4.640 0.001 0.000 0.247 145 D C -0.520 175.787 176.300 0.012 0.000 1.010 145 D CA 0.016 53.998 54.000 -0.029 0.000 0.880 145 D CB 1.605 42.356 40.800 -0.081 0.000 1.209 145 D HN 0.252 nan 8.370 nan 0.000 0.451 146 I N 1.484 122.066 120.570 0.019 0.000 2.465 146 I HA 0.361 4.531 4.170 0.001 0.000 0.291 146 I C -0.567 175.514 176.117 -0.060 0.000 1.014 146 I CA -0.579 60.721 61.300 -0.001 0.000 1.093 146 I CB 1.658 39.653 38.000 -0.007 0.000 1.267 146 I HN 0.240 nan 8.210 nan 0.000 0.431 147 D N 2.811 123.149 120.400 -0.104 0.000 2.596 147 D HA 0.822 5.463 4.640 0.001 0.000 0.234 147 D C -0.073 176.026 176.300 -0.334 0.000 1.181 147 D CA -0.356 53.536 54.000 -0.180 0.000 0.856 147 D CB 2.646 43.350 40.800 -0.160 0.000 1.498 147 D HN 0.796 nan 8.370 nan 0.000 0.446 148 G N -0.608 107.894 108.800 -0.497 0.000 2.561 148 G HA2 0.580 4.541 3.960 0.001 0.000 0.310 148 G HA3 0.580 4.541 3.960 0.001 0.000 0.310 148 G C -2.055 172.304 174.900 -0.903 0.000 1.292 148 G CA -0.711 43.860 45.100 -0.881 0.000 0.811 148 G HN 0.368 nan 8.290 nan 0.000 0.482 149 Y N -1.624 118.677 120.300 0.001 0.000 2.562 149 Y HA 0.673 5.224 4.550 0.001 0.000 0.345 149 Y C -0.274 175.625 175.900 -0.002 0.000 1.045 149 Y CA -1.324 56.775 58.100 -0.001 0.000 1.028 149 Y CB 2.132 40.592 38.460 -0.000 0.000 1.297 149 Y HN 0.350 nan 8.280 nan 0.000 0.463 150 V N 3.588 123.585 119.914 0.138 0.000 2.513 150 V HA 0.576 4.697 4.120 0.001 0.000 0.299 150 V C -0.592 175.549 176.094 0.078 0.000 1.035 150 V CA -0.672 61.677 62.300 0.082 0.000 0.889 150 V CB 1.453 33.301 31.823 0.042 0.000 0.988 150 V HN 0.561 nan 8.190 nan 0.000 0.440 151 L N 4.865 126.122 121.223 0.056 0.000 2.341 151 L HA 0.705 5.046 4.340 0.001 0.000 0.267 151 L C -0.055 176.827 176.870 0.020 0.000 1.009 151 L CA -0.506 54.354 54.840 0.033 0.000 0.819 151 L CB 1.998 44.071 42.059 0.023 0.000 1.323 151 L HN 0.489 nan 8.230 nan 0.000 0.425 152 R N 0.147 120.654 120.500 0.012 0.000 2.599 152 R HA 0.771 5.112 4.340 0.001 0.000 0.295 152 R C -0.329 175.973 176.300 0.003 0.000 0.963 152 R CA -0.754 55.350 56.100 0.007 0.000 0.883 152 R CB 2.135 32.439 30.300 0.006 0.000 1.171 152 R HN 0.844 nan 8.270 nan 0.000 0.450 153 G N 0.000 108.801 108.800 0.002 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925