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 2b7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG YTXXXXXXXX XXXSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.802 176.300 -0.831 0.000 1.140 1 M CA 0.000 54.834 55.300 -0.777 0.000 0.988 1 M CB 0.000 31.846 32.600 -1.256 0.000 1.302 2 N N 3.065 121.426 118.700 -0.565 0.000 2.647 2 N HA 0.530 5.271 4.740 0.001 0.000 0.266 2 N C 0.168 175.611 175.510 -0.112 0.000 1.373 2 N CA -0.684 52.243 53.050 -0.205 0.000 0.807 2 N CB 0.465 38.972 38.487 0.034 0.000 1.513 2 N HN 0.615 nan 8.380 nan 0.000 0.505 3 I N 0.012 120.615 120.570 0.054 0.000 2.151 3 I HA -0.130 4.040 4.170 0.001 0.000 0.243 3 I C 1.230 177.279 176.117 -0.114 0.000 1.080 3 I CA 1.553 62.821 61.300 -0.054 0.000 1.339 3 I CB -0.529 37.368 38.000 -0.170 0.000 1.039 3 I HN 0.589 nan 8.210 nan 0.000 0.409 4 F N 1.146 121.102 119.950 0.009 0.000 2.025 4 F HA -0.258 4.270 4.527 0.000 0.000 0.297 4 F C 2.595 178.480 175.800 0.141 0.000 1.132 4 F CA 2.342 60.431 58.000 0.149 0.000 1.191 4 F CB -1.097 38.005 39.000 0.171 0.000 0.963 4 F HN 0.087 nan 8.300 nan 0.000 0.481 5 E N 0.009 120.328 120.200 0.197 0.000 2.086 5 E HA -0.335 4.016 4.350 0.001 0.000 0.200 5 E C 2.147 178.768 176.600 0.035 0.000 1.012 5 E CA 1.928 58.361 56.400 0.056 0.000 0.812 5 E CB -0.344 29.320 29.700 -0.060 0.000 0.743 5 E HN 0.414 nan 8.360 nan 0.000 0.453 6 M N 0.525 120.093 119.600 -0.054 0.000 2.255 6 M HA -0.291 4.189 4.480 0.001 0.000 0.260 6 M C 2.141 178.485 176.300 0.073 0.000 1.069 6 M CA 1.876 57.124 55.300 -0.087 0.000 1.089 6 M CB -0.309 32.137 32.600 -0.256 0.000 1.269 6 M HN 0.143 nan 8.290 nan 0.000 0.434 7 L N -0.117 121.104 121.223 -0.003 0.000 2.129 7 L HA -0.231 4.110 4.340 0.001 0.000 0.212 7 L C 2.667 179.566 176.870 0.048 0.000 1.087 7 L CA 1.641 56.445 54.840 -0.060 0.000 0.757 7 L CB -0.802 41.064 42.059 -0.322 0.000 0.896 7 L HN 0.427 nan 8.230 nan 0.000 0.434 8 R N 0.659 121.210 120.500 0.085 0.000 2.152 8 R HA -0.120 4.221 4.340 0.001 0.000 0.232 8 R C 1.918 178.211 176.300 -0.013 0.000 1.117 8 R CA 1.331 57.392 56.100 -0.065 0.000 0.981 8 R CB -0.227 29.995 30.300 -0.131 0.000 0.870 8 R HN 0.247 nan 8.270 nan 0.000 0.451 9 I N 0.423 121.031 120.570 0.064 0.000 2.761 9 I HA -0.067 4.103 4.170 0.001 0.000 0.261 9 I C 0.598 176.755 176.117 0.066 0.000 1.198 9 I CA 1.071 62.422 61.300 0.084 0.000 1.482 9 I CB -0.601 37.524 38.000 0.207 0.000 1.100 9 I HN 0.125 nan 8.210 nan 0.000 0.445 10 D N 0.303 120.751 120.400 0.080 0.000 2.388 10 D HA -0.007 4.633 4.640 0.001 0.000 0.208 10 D C 1.321 177.640 176.300 0.031 0.000 1.035 10 D CA 0.539 54.576 54.000 0.061 0.000 0.875 10 D CB 0.334 41.194 40.800 0.100 0.000 0.984 10 D HN 0.164 nan 8.370 nan 0.000 0.508 11 E N 0.362 120.573 120.200 0.018 0.000 2.569 11 E HA 0.282 4.632 4.350 0.001 0.000 0.205 11 E C 1.254 177.854 176.600 0.000 0.000 1.006 11 E CA -0.100 56.322 56.400 0.037 0.000 0.985 11 E CB 0.584 30.342 29.700 0.097 0.000 1.060 11 E HN 0.141 nan 8.360 nan 0.000 0.460 12 G N 2.268 111.052 108.800 -0.026 0.000 2.672 12 G HA2 -0.289 3.672 3.960 0.001 0.000 0.324 12 G HA3 -0.289 3.672 3.960 0.001 0.000 0.324 12 G C -0.191 174.673 174.900 -0.060 0.000 1.286 12 G CA 0.693 45.762 45.100 -0.051 0.000 1.004 12 G HN 0.379 nan 8.290 nan 0.000 0.548 13 L N -1.074 120.112 121.223 -0.062 0.000 3.729 13 L HA 0.600 4.940 4.340 0.001 0.000 0.263 13 L C -0.874 175.972 176.870 -0.041 0.000 0.992 13 L CA -0.296 54.512 54.840 -0.054 0.000 1.118 13 L CB 1.036 43.055 42.059 -0.067 0.000 1.885 13 L HN 0.945 nan 8.230 nan 0.000 0.531 14 R N 5.162 125.656 120.500 -0.010 0.000 2.575 14 R HA 0.647 4.987 4.340 0.001 0.000 0.293 14 R C 0.173 176.498 176.300 0.042 0.000 0.983 14 R CA -0.767 55.349 56.100 0.027 0.000 0.887 14 R CB 1.877 32.209 30.300 0.054 0.000 1.184 14 R HN 0.729 nan 8.270 nan 0.000 0.445 15 L N 0.673 121.926 121.223 0.050 0.000 2.463 15 L HA 0.273 4.613 4.340 0.001 0.000 0.219 15 L C 0.818 177.719 176.870 0.051 0.000 1.088 15 L CA 0.640 55.502 54.840 0.036 0.000 0.849 15 L CB 0.024 42.099 42.059 0.027 0.000 1.012 15 L HN 0.345 nan 8.230 nan 0.000 0.468 16 K N 0.787 121.242 120.400 0.092 0.000 2.208 16 K HA 0.464 4.785 4.320 0.001 0.000 0.247 16 K C -0.163 176.534 176.600 0.163 0.000 0.953 16 K CA -0.828 55.519 56.287 0.100 0.000 0.837 16 K CB 2.091 34.646 32.500 0.092 0.000 1.131 16 K HN -0.150 nan 8.250 nan 0.000 0.431 17 I N 1.990 122.641 120.570 0.136 0.000 3.045 17 I HA -0.136 4.034 4.170 0.001 0.000 0.288 17 I C -0.484 175.815 176.117 0.303 0.000 1.238 17 I CA 0.694 62.112 61.300 0.197 0.000 1.396 17 I CB 0.102 38.182 38.000 0.133 0.000 1.355 17 I HN 0.523 nan 8.210 nan 0.000 0.601 18 Y N 4.336 124.745 120.300 0.182 0.000 2.332 18 Y HA 0.184 4.734 4.550 0.000 0.000 0.325 18 Y C -0.170 175.853 175.900 0.205 0.000 1.054 18 Y CA -1.175 57.022 58.100 0.162 0.000 1.119 18 Y CB 1.099 39.626 38.460 0.113 0.000 1.168 18 Y HN 0.392 nan 8.280 nan 0.000 0.439 19 K N 2.397 122.944 120.400 0.245 0.000 2.237 19 K HA 0.268 4.588 4.320 0.001 0.000 0.270 19 K C -0.957 175.678 176.600 0.058 0.000 1.015 19 K CA -0.021 56.229 56.287 -0.062 0.000 0.949 19 K CB 1.674 34.059 32.500 -0.193 0.000 0.976 19 K HN 0.677 nan 8.250 nan 0.000 0.472 20 D N 0.665 121.056 120.400 -0.014 0.000 2.668 20 D HA 0.314 4.954 4.640 0.001 0.000 0.249 20 D C 0.504 176.760 176.300 -0.073 0.000 1.150 20 D CA -0.475 53.557 54.000 0.054 0.000 1.090 20 D CB 1.214 42.094 40.800 0.133 0.000 1.244 20 D HN 0.487 nan 8.370 nan 0.000 0.636 21 T N -0.318 114.180 114.554 -0.093 0.000 2.770 21 T HA -0.105 4.245 4.350 0.001 0.000 0.263 21 T C 1.243 175.809 174.700 -0.223 0.000 1.039 21 T CA 1.046 63.067 62.100 -0.132 0.000 1.142 21 T CB -0.099 68.709 68.868 -0.099 0.000 0.868 21 T HN 0.283 nan 8.240 nan 0.000 0.435 22 E N 0.520 120.470 120.200 -0.416 0.000 2.482 22 E HA 0.084 4.434 4.350 0.001 0.000 0.196 22 E C 1.516 177.901 176.600 -0.359 0.000 1.047 22 E CA 0.561 56.644 56.400 -0.528 0.000 0.869 22 E CB -0.479 28.540 29.700 -1.136 0.000 0.836 22 E HN 0.598 nan 8.360 nan 0.000 0.520 23 G N -0.405 108.231 108.800 -0.273 0.000 2.184 23 G HA2 -0.257 3.704 3.960 0.001 0.000 0.206 23 G HA3 -0.257 3.704 3.960 0.001 0.000 0.206 23 G C 0.116 174.913 174.900 -0.172 0.000 0.995 23 G CA -0.011 44.963 45.100 -0.209 0.000 0.651 23 G HN 0.332 nan 8.290 nan 0.000 0.511 24 Y N -0.023 120.158 120.300 -0.199 0.000 2.497 24 Y HA 0.467 5.018 4.550 0.000 0.000 0.334 24 Y C 0.364 176.133 175.900 -0.218 0.000 1.199 24 Y CA -0.944 57.093 58.100 -0.106 0.000 1.425 24 Y CB 0.245 38.707 38.460 0.003 0.000 1.291 24 Y HN 0.161 nan 8.280 nan 0.000 0.562 25 Y N 1.318 121.762 120.300 0.240 0.000 2.326 25 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 25 Y C 0.125 176.147 175.900 0.204 0.000 0.962 25 Y CA -1.550 56.676 58.100 0.209 0.000 1.167 25 Y CB 1.472 40.024 38.460 0.154 0.000 1.148 25 Y HN 0.621 nan 8.280 nan 0.000 0.463 26 T N 1.017 115.781 114.554 0.350 0.000 2.924 26 T HA 0.947 5.297 4.350 0.001 0.000 0.291 26 T C -0.785 174.070 174.700 0.258 0.000 1.045 26 T CA -0.630 61.646 62.100 0.294 0.000 1.015 26 T CB 1.783 70.787 68.868 0.226 0.000 1.103 26 T HN 0.343 nan 8.240 nan 0.000 0.496 27 I N -0.425 120.278 120.570 0.221 0.000 3.093 27 I HA 0.732 4.903 4.170 0.001 0.000 0.308 27 I C 1.133 177.305 176.117 0.092 0.000 1.303 27 I CA -0.222 61.150 61.300 0.121 0.000 0.975 27 I CB 1.165 39.184 38.000 0.032 0.000 1.286 27 I HN 1.127 nan 8.210 nan 0.000 0.459 28 G N 2.368 111.196 108.800 0.046 0.000 2.660 28 G HA2 -0.235 3.725 3.960 0.001 0.000 0.321 28 G HA3 -0.235 3.725 3.960 0.001 0.000 0.321 28 G C -0.118 174.824 174.900 0.070 0.000 1.246 28 G CA 0.639 45.761 45.100 0.037 0.000 1.000 28 G HN 0.754 nan 8.290 nan 0.000 0.550 29 I N 2.065 122.719 120.570 0.140 0.000 2.530 29 I HA 0.505 4.676 4.170 0.001 0.000 0.297 29 I C 1.330 177.707 176.117 0.433 0.000 1.011 29 I CA -0.177 61.226 61.300 0.171 0.000 1.107 29 I CB 1.478 39.425 38.000 -0.090 0.000 1.285 29 I HN 1.352 nan 8.210 nan 0.000 0.436 30 G N 5.088 114.123 108.800 0.392 0.000 2.088 30 G HA2 -0.289 3.672 3.960 0.001 0.000 0.236 30 G HA3 -0.289 3.672 3.960 0.001 0.000 0.236 30 G C -0.844 174.344 174.900 0.480 0.000 0.582 30 G CA 0.640 46.040 45.100 0.500 0.000 1.030 30 G HN 0.637 nan 8.290 nan 0.000 0.395 31 Y N 1.159 121.576 120.300 0.194 0.000 2.421 31 Y HA 0.566 5.117 4.550 0.000 0.000 0.339 31 Y C 0.495 176.424 175.900 0.049 0.000 0.996 31 Y CA -0.642 57.521 58.100 0.106 0.000 1.046 31 Y CB 1.788 40.319 38.460 0.118 0.000 1.226 31 Y HN 0.337 nan 8.280 nan 0.000 0.445 45 L N 4.269 125.320 121.223 -0.286 0.000 2.191 45 L HA 0.115 4.455 4.340 0.001 0.000 0.212 45 L C 1.712 178.367 176.870 -0.359 0.000 1.103 45 L CA 2.020 56.456 54.840 -0.674 0.000 0.769 45 L CB -0.387 41.435 42.059 -0.396 0.000 0.908 45 L HN 0.638 nan 8.230 nan 0.000 0.438 46 N N 0.307 118.900 118.700 -0.178 0.000 2.216 46 N HA -0.057 4.684 4.740 0.001 0.000 0.183 46 N C 1.844 177.296 175.510 -0.097 0.000 1.017 46 N CA 1.343 54.325 53.050 -0.112 0.000 0.861 46 N CB -0.393 38.058 38.487 -0.060 0.000 0.986 46 N HN 0.497 nan 8.380 nan 0.000 0.428 47 A N 0.899 123.668 122.820 -0.085 0.000 2.070 47 A HA 0.065 4.385 4.320 0.001 0.000 0.220 47 A C 2.289 179.845 177.584 -0.047 0.000 1.159 47 A CA 1.631 53.643 52.037 -0.042 0.000 0.656 47 A CB -0.436 18.560 19.000 -0.006 0.000 0.800 47 A HN 0.326 nan 8.150 nan 0.000 0.453 48 A N 1.051 123.798 122.820 -0.121 0.000 1.843 48 A HA -0.053 4.268 4.320 0.001 0.000 0.213 48 A C 1.695 179.243 177.584 -0.059 0.000 1.202 48 A CA 1.302 53.284 52.037 -0.092 0.000 0.607 48 A CB -0.427 18.427 19.000 -0.243 0.000 0.847 48 A HN 0.585 nan 8.150 nan 0.000 0.445 49 K N -0.298 120.049 120.400 -0.089 0.000 3.322 49 K HA 0.310 4.630 4.320 0.001 0.000 0.291 49 K C 0.129 176.705 176.600 -0.039 0.000 1.131 49 K CA 0.785 57.039 56.287 -0.055 0.000 1.185 49 K CB 0.022 32.487 32.500 -0.058 0.000 1.338 49 K HN 0.125 nan 8.250 nan 0.000 0.380 50 S N -0.206 115.478 115.700 -0.028 0.000 2.822 50 S HA 0.091 4.562 4.470 0.001 0.000 0.251 50 S C 0.282 174.880 174.600 -0.002 0.000 0.946 50 S CA -0.414 57.776 58.200 -0.017 0.000 1.377 50 S CB 0.338 63.526 63.200 -0.020 0.000 1.230 50 S HN 0.452 nan 8.310 nan 0.000 0.671 51 E N 0.234 120.437 120.200 0.005 0.000 2.441 51 E HA 0.240 4.591 4.350 0.001 0.000 0.207 51 E C 1.401 178.010 176.600 0.016 0.000 0.803 51 E CA 0.111 56.527 56.400 0.027 0.000 1.240 51 E CB -0.168 29.567 29.700 0.059 0.000 1.233 51 E HN 0.335 nan 8.360 nan 0.000 0.590 52 L N 2.259 123.477 121.223 -0.008 0.000 2.127 52 L HA -0.182 4.159 4.340 0.001 0.000 0.211 52 L C 1.559 178.409 176.870 -0.033 0.000 1.089 52 L CA 1.605 56.416 54.840 -0.048 0.000 0.757 52 L CB -0.108 41.916 42.059 -0.057 0.000 0.899 52 L HN -0.017 nan 8.230 nan 0.000 0.434 53 D N -0.481 119.907 120.400 -0.019 0.000 2.144 53 D HA -0.192 4.448 4.640 0.001 0.000 0.200 53 D C 2.116 178.411 176.300 -0.008 0.000 0.978 53 D CA 1.562 55.553 54.000 -0.015 0.000 0.833 53 D CB 0.033 40.825 40.800 -0.012 0.000 0.961 53 D HN 0.530 nan 8.370 nan 0.000 0.470 54 K N 0.743 121.143 120.400 -0.001 0.000 2.076 54 K HA 0.157 4.477 4.320 0.001 0.000 0.204 54 K C 2.048 178.654 176.600 0.010 0.000 1.051 54 K CA 1.153 57.444 56.287 0.007 0.000 0.949 54 K CB -0.351 32.157 32.500 0.014 0.000 0.726 54 K HN -0.022 nan 8.250 nan 0.000 0.443 55 A N 2.165 124.991 122.820 0.010 0.000 1.829 55 A HA -0.121 4.199 4.320 0.001 0.000 0.216 55 A C 2.222 179.801 177.584 -0.008 0.000 1.207 55 A CA 1.700 53.744 52.037 0.011 0.000 0.622 55 A CB -0.820 18.169 19.000 -0.019 0.000 0.846 55 A HN 0.256 nan 8.150 nan 0.000 0.447 56 I N -0.855 119.695 120.570 -0.034 0.000 2.087 56 I HA -0.149 4.021 4.170 0.001 0.000 0.240 56 I C 1.859 177.970 176.117 -0.010 0.000 1.054 56 I CA 2.282 63.567 61.300 -0.026 0.000 1.311 56 I CB -1.842 36.135 38.000 -0.037 0.000 1.024 56 I HN 0.806 nan 8.210 nan 0.000 0.402 57 G N 1.202 109.997 108.800 -0.010 0.000 2.263 57 G HA2 -0.021 3.939 3.960 0.001 0.000 0.207 57 G HA3 -0.021 3.939 3.960 0.001 0.000 0.207 57 G C 0.191 175.087 174.900 -0.006 0.000 1.072 57 G CA -0.005 45.092 45.100 -0.005 0.000 0.800 57 G HN 0.634 nan 8.290 nan 0.000 0.491 58 R N -2.049 118.446 120.500 -0.009 0.000 3.000 58 R HA 0.369 4.710 4.340 0.001 0.000 0.280 58 R C -1.880 174.413 176.300 -0.012 0.000 0.950 58 R CA -0.995 55.100 56.100 -0.009 0.000 0.822 58 R CB -0.211 30.084 30.300 -0.009 0.000 1.445 58 R HN 0.144 nan 8.270 nan 0.000 0.492 59 N N -0.346 118.348 118.700 -0.011 0.000 2.422 59 N HA 0.258 4.999 4.740 0.001 0.000 0.266 59 N C -0.760 174.742 175.510 -0.013 0.000 1.007 59 N CA 0.127 53.169 53.050 -0.012 0.000 0.941 59 N CB 1.704 40.185 38.487 -0.010 0.000 1.115 59 N HN 0.616 nan 8.380 nan 0.000 0.492 60 T N 2.289 116.834 114.554 -0.016 0.000 3.209 60 T HA 0.189 4.539 4.350 0.001 0.000 0.295 60 T C -0.019 174.673 174.700 -0.014 0.000 0.977 60 T CA -0.265 61.826 62.100 -0.015 0.000 0.922 60 T CB -0.623 68.234 68.868 -0.018 0.000 1.152 60 T HN 0.715 nan 8.240 nan 0.000 0.527 61 N N 1.002 119.692 118.700 -0.015 0.000 2.710 61 N HA -0.209 4.532 4.740 0.001 0.000 0.249 61 N C 0.938 176.440 175.510 -0.012 0.000 1.059 61 N CA 1.635 54.676 53.050 -0.015 0.000 0.720 61 N CB -1.248 37.233 38.487 -0.012 0.000 0.983 61 N HN 0.797 nan 8.380 nan 0.000 0.544 62 G N -3.707 105.085 108.800 -0.014 0.000 2.195 62 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 62 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 62 G C 0.039 174.942 174.900 0.005 0.000 0.984 62 G CA 0.182 45.279 45.100 -0.005 0.000 0.633 62 G HN 0.524 nan 8.290 nan 0.000 0.525 63 V N 2.415 122.329 119.914 0.000 0.000 2.630 63 V HA 0.840 4.961 4.120 0.001 0.000 0.305 63 V C 0.671 176.760 176.094 -0.008 0.000 1.046 63 V CA -0.186 62.116 62.300 0.004 0.000 0.934 63 V CB 1.670 33.497 31.823 0.007 0.000 1.003 63 V HN 0.742 nan 8.190 nan 0.000 0.451 64 I N 0.182 120.747 120.570 -0.009 0.000 3.279 64 I HA 0.789 4.960 4.170 0.001 0.000 0.315 64 I C 0.009 176.120 176.117 -0.011 0.000 1.187 64 I CA -0.762 60.528 61.300 -0.017 0.000 0.953 64 I CB 2.386 40.365 38.000 -0.034 0.000 1.279 64 I HN 0.631 nan 8.210 nan 0.000 0.465 65 T N -0.924 113.623 114.554 -0.012 0.000 2.881 65 T HA 0.311 4.662 4.350 0.001 0.000 0.278 65 T C 0.850 175.543 174.700 -0.012 0.000 0.982 65 T CA -0.098 61.996 62.100 -0.010 0.000 0.989 65 T CB 1.511 70.374 68.868 -0.009 0.000 1.058 65 T HN 0.916 nan 8.240 nan 0.000 0.529 66 K N 0.518 120.909 120.400 -0.014 0.000 2.160 66 K HA -0.169 4.151 4.320 0.001 0.000 0.206 66 K C 1.287 177.879 176.600 -0.014 0.000 1.047 66 K CA 1.980 58.254 56.287 -0.021 0.000 0.930 66 K CB -0.767 31.717 32.500 -0.027 0.000 0.720 66 K HN 0.601 nan 8.250 nan 0.000 0.450 67 D N 0.925 121.320 120.400 -0.008 0.000 2.077 67 D HA -0.121 4.519 4.640 0.001 0.000 0.193 67 D C 1.780 178.087 176.300 0.011 0.000 0.989 67 D CA 1.700 55.700 54.000 0.000 0.000 0.831 67 D CB -0.155 40.644 40.800 -0.002 0.000 0.979 67 D HN 0.468 nan 8.370 nan 0.000 0.449 68 E N 0.240 120.441 120.200 0.002 0.000 2.153 68 E HA -0.148 4.203 4.350 0.001 0.000 0.194 68 E C 2.023 178.625 176.600 0.003 0.000 0.988 68 E CA 0.901 57.301 56.400 -0.001 0.000 0.811 68 E CB -0.096 29.595 29.700 -0.016 0.000 0.746 68 E HN 0.233 nan 8.360 nan 0.000 0.466 69 A N 1.634 124.454 122.820 -0.000 0.000 1.858 69 A HA -0.251 4.069 4.320 0.001 0.000 0.216 69 A C 1.984 179.612 177.584 0.073 0.000 1.190 69 A CA 1.560 53.603 52.037 0.008 0.000 0.617 69 A CB -0.374 18.620 19.000 -0.010 0.000 0.827 69 A HN 0.152 nan 8.150 nan 0.000 0.443 70 E N -0.648 119.589 120.200 0.062 0.000 2.107 70 E HA -0.162 4.188 4.350 0.001 0.000 0.191 70 E C 2.068 178.795 176.600 0.211 0.000 0.982 70 E CA 1.043 57.526 56.400 0.139 0.000 0.809 70 E CB -0.162 29.574 29.700 0.059 0.000 0.756 70 E HN 0.656 nan 8.360 nan 0.000 0.459 71 K N 1.409 121.881 120.400 0.121 0.000 2.089 71 K HA -0.220 4.101 4.320 0.001 0.000 0.210 71 K C 2.099 178.794 176.600 0.159 0.000 1.048 71 K CA 1.271 57.626 56.287 0.114 0.000 0.926 71 K CB -0.179 32.360 32.500 0.064 0.000 0.714 71 K HN 0.054 nan 8.250 nan 0.000 0.448 72 L N -0.088 121.231 121.223 0.161 0.000 2.042 72 L HA -0.188 4.153 4.340 0.001 0.000 0.210 72 L C 2.401 179.474 176.870 0.338 0.000 1.076 72 L CA 1.229 56.193 54.840 0.207 0.000 0.749 72 L CB -0.555 41.583 42.059 0.132 0.000 0.893 72 L HN 0.198 nan 8.230 nan 0.000 0.432 73 F N 1.404 121.486 119.950 0.220 0.000 2.043 73 F HA -0.312 4.216 4.527 0.001 0.000 0.297 73 F C 2.449 178.442 175.800 0.321 0.000 1.121 73 F CA 2.038 60.223 58.000 0.309 0.000 1.199 73 F CB -0.590 38.578 39.000 0.280 0.000 0.968 73 F HN 0.104 nan 8.300 nan 0.000 0.478 74 N N 0.089 119.020 118.700 0.386 0.000 2.091 74 N HA -0.224 4.516 4.740 0.001 0.000 0.193 74 N C 1.848 177.459 175.510 0.170 0.000 1.021 74 N CA 1.808 55.033 53.050 0.293 0.000 0.862 74 N CB -0.296 38.315 38.487 0.205 0.000 1.018 74 N HN 0.507 nan 8.380 nan 0.000 0.429 75 Q N -0.050 119.836 119.800 0.143 0.000 1.948 75 Q HA -0.159 4.182 4.340 0.001 0.000 0.205 75 Q C 1.339 177.348 176.000 0.016 0.000 0.992 75 Q CA 1.534 57.386 55.803 0.083 0.000 0.849 75 Q CB -0.341 28.460 28.738 0.105 0.000 0.918 75 Q HN 0.508 nan 8.270 nan 0.000 0.421 76 D N 0.512 120.907 120.400 -0.009 0.000 2.156 76 D HA -0.176 4.465 4.640 0.001 0.000 0.190 76 D C 2.165 178.333 176.300 -0.220 0.000 0.998 76 D CA 1.492 55.368 54.000 -0.207 0.000 0.842 76 D CB -0.759 39.810 40.800 -0.385 0.000 0.974 76 D HN 0.047 nan 8.370 nan 0.000 0.447 77 V N 1.898 121.724 119.914 -0.147 0.000 2.233 77 V HA -0.318 3.803 4.120 0.001 0.000 0.256 77 V C 2.232 178.259 176.094 -0.112 0.000 1.069 77 V CA 2.333 64.549 62.300 -0.140 0.000 1.054 77 V CB -0.634 30.963 31.823 -0.377 0.000 0.664 77 V HN 0.154 nan 8.190 nan 0.000 0.453 78 D N -0.448 119.930 120.400 -0.037 0.000 2.158 78 D HA -0.175 4.465 4.640 0.001 0.000 0.197 78 D C 2.160 178.424 176.300 -0.061 0.000 0.995 78 D CA 1.695 55.686 54.000 -0.015 0.000 0.846 78 D CB -0.140 40.679 40.800 0.031 0.000 0.941 78 D HN 0.495 nan 8.370 nan 0.000 0.456 79 A N 0.983 123.750 122.820 -0.089 0.000 1.858 79 A HA -0.073 4.247 4.320 0.001 0.000 0.216 79 A C 2.393 179.893 177.584 -0.139 0.000 1.190 79 A CA 2.440 54.407 52.037 -0.117 0.000 0.617 79 A CB -0.888 18.023 19.000 -0.149 0.000 0.827 79 A HN 0.256 nan 8.150 nan 0.000 0.443 80 A N -0.357 122.365 122.820 -0.163 0.000 1.859 80 A HA -0.092 4.228 4.320 0.001 0.000 0.217 80 A C 2.210 179.718 177.584 -0.126 0.000 1.198 80 A CA 2.183 54.135 52.037 -0.141 0.000 0.629 80 A CB -1.363 17.589 19.000 -0.080 0.000 0.830 80 A HN 0.504 nan 8.150 nan 0.000 0.446 81 V N -0.214 119.629 119.914 -0.119 0.000 2.225 81 V HA -0.414 3.706 4.120 0.001 0.000 0.252 81 V C 2.602 178.602 176.094 -0.157 0.000 1.055 81 V CA 2.854 65.070 62.300 -0.140 0.000 1.032 81 V CB -0.890 30.873 31.823 -0.099 0.000 0.655 81 V HN 0.675 nan 8.190 nan 0.000 0.458 82 R N 0.162 120.590 120.500 -0.119 0.000 2.133 82 R HA -0.179 4.162 4.340 0.001 0.000 0.247 82 R C 2.167 178.398 176.300 -0.116 0.000 1.151 82 R CA 1.714 57.748 56.100 -0.109 0.000 0.971 82 R CB -0.852 29.399 30.300 -0.082 0.000 0.866 82 R HN 0.660 nan 8.270 nan 0.000 0.447 83 G N -0.624 108.105 108.800 -0.119 0.000 2.776 83 G HA2 -0.124 3.837 3.960 0.001 0.000 0.209 83 G HA3 -0.124 3.837 3.960 0.001 0.000 0.209 83 G C 1.185 176.015 174.900 -0.117 0.000 1.145 83 G CA 0.236 45.269 45.100 -0.112 0.000 0.791 83 G HN 0.283 nan 8.290 nan 0.000 0.530 84 I N -0.724 119.758 120.570 -0.145 0.000 2.867 84 I HA 0.080 4.250 4.170 0.001 0.000 0.265 84 I C 1.957 177.980 176.117 -0.157 0.000 1.162 84 I CA 0.330 61.531 61.300 -0.165 0.000 1.471 84 I CB 0.259 38.110 38.000 -0.248 0.000 1.123 84 I HN 0.076 nan 8.210 nan 0.000 0.440 85 L N -0.275 120.854 121.223 -0.157 0.000 2.408 85 L HA 0.125 4.466 4.340 0.001 0.000 0.215 85 L C 2.196 179.020 176.870 -0.077 0.000 1.081 85 L CA 0.908 55.674 54.840 -0.123 0.000 0.840 85 L CB -0.488 41.490 42.059 -0.134 0.000 1.002 85 L HN -0.045 nan 8.230 nan 0.000 0.468 86 R N -0.031 120.424 120.500 -0.075 0.000 2.328 86 R HA -0.038 4.302 4.340 0.001 0.000 0.207 86 R C 0.633 176.903 176.300 -0.050 0.000 1.056 86 R CA 0.206 56.273 56.100 -0.057 0.000 1.016 86 R CB -0.248 30.016 30.300 -0.059 0.000 0.872 86 R HN 0.301 nan 8.270 nan 0.000 0.471 87 N N -0.556 118.111 118.700 -0.056 0.000 2.456 87 N HA 0.160 4.900 4.740 0.001 0.000 0.296 87 N C -0.248 175.243 175.510 -0.033 0.000 1.102 87 N CA 0.076 53.098 53.050 -0.046 0.000 0.924 87 N CB 1.876 40.329 38.487 -0.056 0.000 1.186 87 N HN -0.031 nan 8.380 nan 0.000 0.492 88 A N 2.977 125.784 122.820 -0.023 0.000 2.197 88 A HA 0.101 4.421 4.320 0.001 0.000 0.210 88 A C 1.809 179.390 177.584 -0.006 0.000 1.180 88 A CA 0.431 52.461 52.037 -0.012 0.000 0.846 88 A CB 0.038 19.031 19.000 -0.010 0.000 0.884 88 A HN 0.752 nan 8.150 nan 0.000 0.487 89 K N -0.587 119.807 120.400 -0.011 0.000 2.314 89 K HA 0.266 4.587 4.320 0.001 0.000 0.198 89 K C 1.377 177.976 176.600 -0.001 0.000 1.045 89 K CA 0.462 56.745 56.287 -0.006 0.000 0.988 89 K CB -0.018 32.476 32.500 -0.010 0.000 0.783 89 K HN 0.462 nan 8.250 nan 0.000 0.484 90 L N -0.226 120.993 121.223 -0.007 0.000 2.356 90 L HA 0.064 4.404 4.340 0.001 0.000 0.193 90 L C 2.273 179.171 176.870 0.047 0.000 1.087 90 L CA 0.346 55.190 54.840 0.006 0.000 0.817 90 L CB -0.426 41.614 42.059 -0.030 0.000 1.035 90 L HN 0.010 nan 8.230 nan 0.000 0.482 91 K N 0.791 121.200 120.400 0.014 0.000 2.071 91 K HA -0.227 4.093 4.320 0.001 0.000 0.217 91 K C -0.622 176.044 176.600 0.111 0.000 1.054 91 K CA 2.347 58.662 56.287 0.046 0.000 0.937 91 K CB -1.033 31.470 32.500 0.006 0.000 0.719 91 K HN 0.149 nan 8.250 nan 0.000 0.454 92 P HA -0.193 nan 4.420 nan 0.000 0.211 92 P C 1.623 178.975 177.300 0.086 0.000 1.181 92 P CA 1.700 64.838 63.100 0.064 0.000 0.929 92 P CB -0.258 31.463 31.700 0.034 0.000 0.789 93 V N -1.001 118.961 119.914 0.080 0.000 2.392 93 V HA -0.273 3.847 4.120 0.001 0.000 0.249 93 V C 2.655 178.827 176.094 0.130 0.000 1.059 93 V CA 1.916 64.265 62.300 0.082 0.000 1.051 93 V CB -1.758 30.102 31.823 0.062 0.000 0.658 93 V HN -0.021 nan 8.190 nan 0.000 0.455 94 Y N 2.207 122.527 120.300 0.034 0.000 2.014 94 Y HA -0.328 4.223 4.550 0.002 0.000 0.270 94 Y C 2.496 178.423 175.900 0.045 0.000 1.145 94 Y CA 2.319 60.444 58.100 0.042 0.000 1.106 94 Y CB -0.638 37.835 38.460 0.022 0.000 0.968 94 Y HN 0.347 nan 8.280 nan 0.000 0.484 95 D N -0.423 120.054 120.400 0.129 0.000 2.239 95 D HA -0.183 4.457 4.640 0.001 0.000 0.202 95 D C 2.077 178.349 176.300 -0.047 0.000 0.993 95 D CA 1.724 55.736 54.000 0.020 0.000 0.874 95 D CB -0.614 40.244 40.800 0.097 0.000 0.922 95 D HN 0.523 nan 8.370 nan 0.000 0.464 96 S N -0.639 115.054 115.700 -0.012 0.000 2.575 96 S HA 0.136 4.606 4.470 0.001 0.000 0.215 96 S C 0.908 175.520 174.600 0.021 0.000 0.966 96 S CA -0.326 57.875 58.200 0.003 0.000 0.911 96 S CB 0.083 63.292 63.200 0.016 0.000 0.780 96 S HN 0.087 nan 8.310 nan 0.000 0.514 97 L N 2.406 123.608 121.223 -0.035 0.000 2.375 97 L HA 0.528 4.869 4.340 0.001 0.000 0.268 97 L C 0.234 177.041 176.870 -0.105 0.000 1.058 97 L CA -1.011 53.825 54.840 -0.007 0.000 0.803 97 L CB 0.921 42.977 42.059 -0.006 0.000 1.212 97 L HN 0.207 nan 8.230 nan 0.000 0.451 98 D N 0.708 121.072 120.400 -0.059 0.000 2.506 98 D HA 0.355 4.995 4.640 0.001 0.000 0.272 98 D C 0.888 177.103 176.300 -0.142 0.000 1.214 98 D CA -0.079 53.868 54.000 -0.089 0.000 1.067 98 D CB 0.784 41.553 40.800 -0.052 0.000 1.117 98 D HN 0.489 nan 8.370 nan 0.000 0.578 99 A N -0.308 122.447 122.820 -0.109 0.000 1.865 99 A HA -0.141 4.179 4.320 0.001 0.000 0.217 99 A C 2.293 179.772 177.584 -0.175 0.000 1.191 99 A CA 2.131 54.119 52.037 -0.082 0.000 0.623 99 A CB -1.211 17.791 19.000 0.005 0.000 0.826 99 A HN 0.376 nan 8.150 nan 0.000 0.444 100 V N -0.080 119.638 119.914 -0.325 0.000 2.307 100 V HA -0.234 3.886 4.120 0.001 0.000 0.245 100 V C 2.707 178.446 176.094 -0.591 0.000 1.045 100 V CA 2.227 64.096 62.300 -0.718 0.000 1.024 100 V CB -0.753 30.530 31.823 -0.900 0.000 0.651 100 V HN 0.529 nan 8.190 nan 0.000 0.449 101 R N 0.006 120.259 120.500 -0.411 0.000 2.075 101 R HA -0.100 4.240 4.340 0.001 0.000 0.232 101 R C 2.456 178.630 176.300 -0.209 0.000 1.126 101 R CA 1.310 57.211 56.100 -0.333 0.000 0.963 101 R CB -0.401 29.793 30.300 -0.176 0.000 0.858 101 R HN 0.554 nan 8.270 nan 0.000 0.435 102 R N 0.783 121.192 120.500 -0.152 0.000 2.091 102 R HA -0.052 4.289 4.340 0.001 0.000 0.238 102 R C 2.272 178.556 176.300 -0.026 0.000 1.136 102 R CA 1.478 57.540 56.100 -0.064 0.000 0.959 102 R CB -0.656 29.510 30.300 -0.223 0.000 0.856 102 R HN 0.161 nan 8.270 nan 0.000 0.437 103 A N 2.051 124.802 122.820 -0.115 0.000 1.902 103 A HA -0.037 4.283 4.320 0.001 0.000 0.217 103 A C 2.534 180.004 177.584 -0.191 0.000 1.181 103 A CA 1.660 53.639 52.037 -0.096 0.000 0.623 103 A CB -0.606 18.380 19.000 -0.024 0.000 0.818 103 A HN 0.431 nan 8.150 nan 0.000 0.443 104 A N -0.730 121.847 122.820 -0.405 0.000 2.019 104 A HA -0.008 4.312 4.320 0.001 0.000 0.219 104 A C 2.103 179.465 177.584 -0.370 0.000 1.164 104 A CA 1.600 53.304 52.037 -0.554 0.000 0.644 104 A CB -0.515 17.853 19.000 -1.054 0.000 0.805 104 A HN 0.631 nan 8.150 nan 0.000 0.449 105 L N -0.688 120.460 121.223 -0.126 0.000 2.056 105 L HA -0.075 4.265 4.340 0.001 0.000 0.207 105 L C 2.115 179.025 176.870 0.067 0.000 1.078 105 L CA 1.651 56.633 54.840 0.236 0.000 0.749 105 L CB -0.340 41.927 42.059 0.346 0.000 0.901 105 L HN 0.300 nan 8.230 nan 0.000 0.433 106 I N 0.213 120.798 120.570 0.026 0.000 2.286 106 I HA -0.318 3.853 4.170 0.001 0.000 0.248 106 I C 2.324 178.440 176.117 -0.002 0.000 1.115 106 I CA 1.718 63.017 61.300 -0.001 0.000 1.392 106 I CB -0.810 37.173 38.000 -0.028 0.000 1.065 106 I HN 0.499 nan 8.210 nan 0.000 0.418 107 N N 0.091 118.766 118.700 -0.042 0.000 2.309 107 N HA -0.177 4.563 4.740 0.001 0.000 0.182 107 N C 1.947 177.486 175.510 0.049 0.000 1.018 107 N CA 0.739 53.770 53.050 -0.031 0.000 0.876 107 N CB 0.053 38.512 38.487 -0.047 0.000 0.972 107 N HN 0.289 nan 8.380 nan 0.000 0.434 108 M N 0.183 119.787 119.600 0.007 0.000 2.073 108 M HA -0.109 4.371 4.480 0.001 0.000 0.259 108 M C 2.217 178.466 176.300 -0.085 0.000 1.079 108 M CA 1.127 56.380 55.300 -0.078 0.000 1.131 108 M CB -0.256 32.252 32.600 -0.153 0.000 1.316 108 M HN 0.024 nan 8.290 nan 0.000 0.415 109 V N 0.360 120.231 119.914 -0.072 0.000 2.392 109 V HA -0.291 3.829 4.120 0.001 0.000 0.249 109 V C 2.173 178.240 176.094 -0.046 0.000 1.059 109 V CA 1.885 64.127 62.300 -0.095 0.000 1.051 109 V CB -0.941 30.826 31.823 -0.093 0.000 0.658 109 V HN 0.365 nan 8.190 nan 0.000 0.455 110 F N 0.844 120.716 119.950 -0.131 0.000 2.087 110 F HA -0.324 4.204 4.527 0.003 0.000 0.299 110 F C 2.547 178.292 175.800 -0.092 0.000 1.100 110 F CA 2.602 60.529 58.000 -0.122 0.000 1.226 110 F CB -0.255 38.674 39.000 -0.118 0.000 0.983 110 F HN 0.202 nan 8.300 nan 0.000 0.479 111 Q N -0.602 119.356 119.800 0.264 0.000 2.061 111 Q HA -0.084 4.256 4.340 0.001 0.000 0.195 111 Q C 1.812 177.850 176.000 0.064 0.000 0.967 111 Q CA 1.642 57.588 55.803 0.239 0.000 0.829 111 Q CB -0.000 28.881 28.738 0.239 0.000 0.900 111 Q HN 0.506 nan 8.270 nan 0.000 0.450 112 M N -0.764 118.817 119.600 -0.031 0.000 2.331 112 M HA 0.313 4.794 4.480 0.001 0.000 0.266 112 M C 0.218 176.448 176.300 -0.117 0.000 1.055 112 M CA 0.390 55.646 55.300 -0.074 0.000 1.048 112 M CB 1.935 34.450 32.600 -0.141 0.000 1.460 112 M HN 0.296 nan 8.290 nan 0.000 0.519 113 G N 1.943 110.659 108.800 -0.140 0.000 2.705 113 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 113 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 113 G C 0.188 174.995 174.900 -0.155 0.000 1.285 113 G CA -0.099 44.912 45.100 -0.148 0.000 0.800 113 G HN 0.550 nan 8.290 nan 0.000 0.611 114 E N -0.067 120.049 120.200 -0.139 0.000 2.086 114 E HA -0.190 4.160 4.350 0.001 0.000 0.200 114 E C 2.358 178.885 176.600 -0.122 0.000 1.012 114 E CA 2.794 59.116 56.400 -0.130 0.000 0.812 114 E CB -0.808 28.827 29.700 -0.109 0.000 0.743 114 E HN 0.718 nan 8.360 nan 0.000 0.453 115 T N -0.023 114.472 114.554 -0.098 0.000 2.746 115 T HA -0.093 4.258 4.350 0.001 0.000 0.267 115 T C 2.075 176.730 174.700 -0.076 0.000 1.039 115 T CA 1.243 63.301 62.100 -0.070 0.000 1.142 115 T CB -0.929 67.909 68.868 -0.050 0.000 0.866 115 T HN 0.459 nan 8.240 nan 0.000 0.444 116 G N 1.097 109.836 108.800 -0.103 0.000 2.422 116 G HA2 -0.125 3.835 3.960 0.001 0.000 0.218 116 G HA3 -0.125 3.835 3.960 0.001 0.000 0.218 116 G C 1.631 176.371 174.900 -0.268 0.000 1.146 116 G CA 0.843 45.879 45.100 -0.107 0.000 0.769 116 G HN 0.482 nan 8.290 nan 0.000 0.547 117 V N 1.251 120.931 119.914 -0.390 0.000 2.591 117 V HA 0.058 4.178 4.120 0.001 0.000 0.249 117 V C 3.152 179.045 176.094 -0.336 0.000 1.053 117 V CA 1.319 63.237 62.300 -0.637 0.000 1.068 117 V CB -0.595 30.938 31.823 -0.482 0.000 0.689 117 V HN 0.410 nan 8.190 nan 0.000 0.462 118 A N 0.932 123.652 122.820 -0.166 0.000 2.234 118 A HA -0.068 4.252 4.320 0.001 0.000 0.216 118 A C 2.206 179.803 177.584 0.022 0.000 1.167 118 A CA 1.619 53.619 52.037 -0.062 0.000 0.698 118 A CB -0.809 18.162 19.000 -0.047 0.000 0.779 118 A HN 0.555 nan 8.150 nan 0.000 0.475 119 G N -1.656 107.199 108.800 0.092 0.000 2.603 119 G HA2 0.127 4.087 3.960 0.001 0.000 0.214 119 G HA3 0.127 4.087 3.960 0.001 0.000 0.214 119 G C 0.687 175.836 174.900 0.415 0.000 1.140 119 G CA -0.112 45.142 45.100 0.256 0.000 0.800 119 G HN 0.540 nan 8.290 nan 0.000 0.533 120 F N 3.003 122.927 119.950 -0.043 0.000 2.833 120 F HA 0.101 4.629 4.527 0.000 0.000 0.327 120 F C 2.259 178.033 175.800 -0.043 0.000 1.184 120 F CA -0.268 57.706 58.000 -0.043 0.000 1.328 120 F CB -0.171 38.789 39.000 -0.067 0.000 1.440 120 F HN 0.077 nan 8.300 nan 0.000 0.569 121 T N -2.942 111.691 114.554 0.132 0.000 2.665 121 T HA -0.288 4.062 4.350 0.001 0.000 0.268 121 T C 1.959 176.681 174.700 0.038 0.000 1.035 121 T CA 1.466 63.602 62.100 0.061 0.000 1.151 121 T CB -0.185 68.704 68.868 0.036 0.000 0.862 121 T HN 0.314 nan 8.240 nan 0.000 0.438 122 N N 1.326 120.042 118.700 0.026 0.000 2.039 122 N HA -0.068 4.672 4.740 0.001 0.000 0.193 122 N C 2.252 177.768 175.510 0.009 0.000 1.044 122 N CA 1.673 54.725 53.050 0.004 0.000 0.847 122 N CB -0.679 37.798 38.487 -0.016 0.000 1.030 122 N HN 0.419 nan 8.380 nan 0.000 0.422 123 S N 0.986 116.702 115.700 0.027 0.000 2.407 123 S HA -0.109 4.362 4.470 0.001 0.000 0.235 123 S C 2.069 176.670 174.600 0.002 0.000 1.036 123 S CA 0.856 59.074 58.200 0.031 0.000 1.013 123 S CB -0.174 63.086 63.200 0.099 0.000 0.820 123 S HN 0.274 nan 8.310 nan 0.000 0.476 124 L N 0.935 122.167 121.223 0.015 0.000 2.049 124 L HA 0.024 4.365 4.340 0.001 0.000 0.203 124 L C 2.688 179.552 176.870 -0.011 0.000 1.074 124 L CA 1.116 55.949 54.840 -0.012 0.000 0.749 124 L CB -0.592 41.468 42.059 0.002 0.000 0.907 124 L HN 0.228 nan 8.230 nan 0.000 0.439 125 R N 0.828 121.324 120.500 -0.006 0.000 2.154 125 R HA -0.225 4.116 4.340 0.001 0.000 0.248 125 R C 1.998 178.279 176.300 -0.031 0.000 1.155 125 R CA 1.827 57.917 56.100 -0.017 0.000 0.979 125 R CB -0.347 29.944 30.300 -0.014 0.000 0.869 125 R HN 0.366 nan 8.270 nan 0.000 0.452 126 M N 0.283 119.869 119.600 -0.025 0.000 2.476 126 M HA -0.034 4.446 4.480 0.001 0.000 0.262 126 M C 1.710 177.990 176.300 -0.034 0.000 1.079 126 M CA 0.911 56.192 55.300 -0.032 0.000 1.104 126 M CB 0.221 32.815 32.600 -0.009 0.000 1.409 126 M HN 0.213 nan 8.290 nan 0.000 0.467 127 L N -1.038 120.178 121.223 -0.012 0.000 2.585 127 L HA -0.007 4.333 4.340 0.001 0.000 0.226 127 L C 2.182 179.067 176.870 0.025 0.000 1.113 127 L CA 0.252 55.132 54.840 0.066 0.000 0.876 127 L CB 0.056 42.124 42.059 0.015 0.000 1.072 127 L HN 0.317 nan 8.230 nan 0.000 0.468 128 Q N -0.804 118.969 119.800 -0.045 0.000 2.304 128 Q HA -0.029 4.311 4.340 0.001 0.000 0.204 128 Q C 1.618 177.538 176.000 -0.133 0.000 0.936 128 Q CA 0.552 56.321 55.803 -0.057 0.000 0.878 128 Q CB 0.380 29.101 28.738 -0.029 0.000 0.983 128 Q HN 0.432 nan 8.270 nan 0.000 0.516 129 Q N 0.773 120.481 119.800 -0.153 0.000 2.488 129 Q HA -0.036 4.305 4.340 0.001 0.000 0.211 129 Q C -0.283 175.526 176.000 -0.318 0.000 0.967 129 Q CA 0.519 56.215 55.803 -0.179 0.000 0.926 129 Q CB 0.269 28.928 28.738 -0.132 0.000 0.992 129 Q HN 0.288 nan 8.270 nan 0.000 0.506 130 K N -0.128 119.979 120.400 -0.488 0.000 3.161 130 K HA -0.180 4.141 4.320 0.001 0.000 0.270 130 K C -0.082 176.015 176.600 -0.839 0.000 1.115 130 K CA 0.324 55.969 56.287 -1.070 0.000 0.789 130 K CB -1.483 30.420 32.500 -0.996 0.000 1.256 130 K HN 0.192 nan 8.250 nan 0.000 0.492 131 R N 0.210 120.461 120.500 -0.415 0.000 2.823 131 R HA 0.024 4.364 4.340 0.001 0.000 0.250 131 R C 1.122 177.418 176.300 -0.008 0.000 1.332 131 R CA 0.151 56.135 56.100 -0.194 0.000 1.259 131 R CB -0.309 29.934 30.300 -0.094 0.000 1.225 131 R HN 0.346 nan 8.270 nan 0.000 0.545 132 W N 0.837 122.138 121.300 0.001 0.000 2.320 132 W HA -0.479 4.181 4.660 0.000 0.000 0.359 132 W C 1.774 178.305 176.519 0.021 0.000 1.556 132 W CA 0.991 58.347 57.345 0.018 0.000 1.501 132 W CB -0.531 28.947 29.460 0.031 0.000 1.013 132 W HN 0.304 nan 8.180 nan 0.000 0.473 133 D N -0.212 120.367 120.400 0.299 0.000 2.137 133 D HA -0.218 4.422 4.640 0.001 0.000 0.189 133 D C 1.751 178.119 176.300 0.113 0.000 0.998 133 D CA 2.311 56.410 54.000 0.166 0.000 0.839 133 D CB -0.664 40.205 40.800 0.114 0.000 0.962 133 D HN 0.406 nan 8.370 nan 0.000 0.446 134 E N 0.317 120.564 120.200 0.079 0.000 2.130 134 E HA -0.183 4.168 4.350 0.001 0.000 0.196 134 E C 1.944 178.575 176.600 0.051 0.000 0.998 134 E CA 1.097 57.523 56.400 0.044 0.000 0.806 134 E CB -0.049 29.660 29.700 0.015 0.000 0.738 134 E HN 0.230 nan 8.360 nan 0.000 0.459 135 A N 0.641 123.512 122.820 0.085 0.000 2.072 135 A HA 0.161 4.481 4.320 0.001 0.000 0.216 135 A C 2.194 179.835 177.584 0.096 0.000 1.156 135 A CA 0.974 53.055 52.037 0.073 0.000 0.701 135 A CB -0.104 18.943 19.000 0.080 0.000 0.816 135 A HN 0.262 nan 8.150 nan 0.000 0.458 136 A N -1.081 121.816 122.820 0.128 0.000 2.119 136 A HA 0.193 4.514 4.320 0.001 0.000 0.216 136 A C 1.929 179.562 177.584 0.082 0.000 1.152 136 A CA 1.461 53.580 52.037 0.136 0.000 0.708 136 A CB -0.294 18.788 19.000 0.138 0.000 0.805 136 A HN 0.528 nan 8.150 nan 0.000 0.460 137 V N -0.552 119.388 119.914 0.044 0.000 3.565 137 V HA 0.019 4.139 4.120 0.001 0.000 0.260 137 V C 1.839 177.915 176.094 -0.030 0.000 1.231 137 V CA 1.301 63.595 62.300 -0.011 0.000 1.100 137 V CB -0.150 31.666 31.823 -0.012 0.000 0.807 137 V HN 0.584 nan 8.190 nan 0.000 0.454 138 N N 0.221 118.920 118.700 -0.002 0.000 2.220 138 N HA 0.039 4.780 4.740 0.001 0.000 0.182 138 N C 1.660 177.160 175.510 -0.017 0.000 1.023 138 N CA 1.454 54.490 53.050 -0.024 0.000 0.856 138 N CB -0.210 38.267 38.487 -0.017 0.000 0.997 138 N HN 0.401 nan 8.380 nan 0.000 0.429 139 L N 0.143 121.412 121.223 0.077 0.000 2.127 139 L HA -0.096 4.244 4.340 0.001 0.000 0.211 139 L C 2.121 179.136 176.870 0.243 0.000 1.089 139 L CA 1.215 56.197 54.840 0.237 0.000 0.757 139 L CB -0.411 41.887 42.059 0.398 0.000 0.899 139 L HN 0.176 nan 8.230 nan 0.000 0.434 140 A N 0.454 123.300 122.820 0.043 0.000 2.067 140 A HA -0.102 4.218 4.320 0.001 0.000 0.217 140 A C 1.199 178.507 177.584 -0.460 0.000 1.156 140 A CA 0.576 52.453 52.037 -0.266 0.000 0.683 140 A CB -0.268 18.525 19.000 -0.344 0.000 0.808 140 A HN 0.447 nan 8.150 nan 0.000 0.455 141 K N 0.905 121.179 120.400 -0.210 0.000 2.291 141 K HA 0.443 4.763 4.320 0.001 0.000 0.242 141 K C -0.705 175.849 176.600 -0.076 0.000 1.098 141 K CA 0.165 56.355 56.287 -0.161 0.000 1.036 141 K CB 0.169 32.592 32.500 -0.129 0.000 1.655 141 K HN 0.223 nan 8.250 nan 0.000 0.432 142 S N 0.886 116.594 115.700 0.013 0.000 2.537 142 S HA 0.210 4.681 4.470 0.001 0.000 0.271 142 S C 0.569 175.278 174.600 0.182 0.000 1.148 142 S CA -1.118 57.128 58.200 0.077 0.000 0.868 142 S CB 1.877 65.145 63.200 0.113 0.000 1.115 142 S HN 0.594 nan 8.310 nan 0.000 0.461 143 R N 0.473 121.070 120.500 0.161 0.000 2.139 143 R HA -0.154 4.186 4.340 0.001 0.000 0.243 143 R C 1.450 177.921 176.300 0.286 0.000 1.145 143 R CA 2.147 58.357 56.100 0.183 0.000 0.976 143 R CB -0.758 29.633 30.300 0.152 0.000 0.866 143 R HN 0.818 nan 8.270 nan 0.000 0.449 144 W N 0.938 122.356 121.300 0.196 0.000 2.282 144 W HA -0.309 4.351 4.660 0.001 0.000 0.325 144 W C 2.099 178.747 176.519 0.215 0.000 1.211 144 W CA 1.994 59.484 57.345 0.242 0.000 1.209 144 W CB -1.571 28.115 29.460 0.377 0.000 1.185 144 W HN 0.161 nan 8.180 nan 0.000 0.454 145 Y N 2.212 122.434 120.300 -0.130 0.000 2.096 145 Y HA -0.474 4.076 4.550 0.000 0.000 0.276 145 Y C 2.145 177.907 175.900 -0.229 0.000 1.209 145 Y CA 3.126 60.983 58.100 -0.405 0.000 1.137 145 Y CB -1.008 37.348 38.460 -0.173 0.000 0.956 145 Y HN 0.263 nan 8.280 nan 0.000 0.506 146 N N -0.505 118.265 118.700 0.117 0.000 2.223 146 N HA -0.198 4.543 4.740 0.001 0.000 0.185 146 N C 1.633 177.101 175.510 -0.069 0.000 1.016 146 N CA 1.253 54.338 53.050 0.058 0.000 0.863 146 N CB -0.342 38.210 38.487 0.108 0.000 0.983 146 N HN 0.408 nan 8.380 nan 0.000 0.429 147 Q N -0.023 119.733 119.800 -0.073 0.000 2.269 147 Q HA 0.086 4.426 4.340 0.001 0.000 0.201 147 Q C 0.261 176.183 176.000 -0.129 0.000 0.946 147 Q CA 0.796 56.562 55.803 -0.062 0.000 0.877 147 Q CB 0.466 29.213 28.738 0.015 0.000 0.963 147 Q HN 0.243 nan 8.270 nan 0.000 0.472 148 T N -0.189 114.209 114.554 -0.260 0.000 3.839 148 T HA 0.311 4.661 4.350 0.001 0.000 0.230 148 T C -2.512 171.912 174.700 -0.460 0.000 1.095 148 T CA -1.450 60.481 62.100 -0.281 0.000 1.470 148 T CB 0.401 69.156 68.868 -0.187 0.000 0.881 148 T HN 0.043 nan 8.240 nan 0.000 0.637 149 P HA 0.045 nan 4.420 nan 0.000 0.230 149 P C 1.027 178.030 177.300 -0.496 0.000 1.158 149 P CA 0.638 63.263 63.100 -0.791 0.000 0.769 149 P CB 0.283 31.607 31.700 -0.627 0.000 0.807 150 N N -0.224 118.290 118.700 -0.309 0.000 2.251 150 N HA -0.076 4.664 4.740 0.001 0.000 0.181 150 N C 1.905 177.307 175.510 -0.179 0.000 1.019 150 N CA 0.847 53.776 53.050 -0.202 0.000 0.862 150 N CB -0.381 38.017 38.487 -0.148 0.000 0.992 150 N HN 0.086 nan 8.380 nan 0.000 0.429 151 R N 0.069 120.468 120.500 -0.169 0.000 2.156 151 R HA 0.240 4.580 4.340 0.001 0.000 0.207 151 R C 1.822 178.082 176.300 -0.066 0.000 1.040 151 R CA 0.783 56.837 56.100 -0.076 0.000 1.013 151 R CB -0.131 30.173 30.300 0.006 0.000 0.931 151 R HN 0.076 nan 8.270 nan 0.000 0.465 152 A N 2.045 124.668 122.820 -0.328 0.000 1.892 152 A HA -0.205 4.115 4.320 0.001 0.000 0.218 152 A C 1.995 179.463 177.584 -0.194 0.000 1.188 152 A CA 1.777 53.436 52.037 -0.630 0.000 0.631 152 A CB -0.410 17.945 19.000 -1.076 0.000 0.822 152 A HN 0.366 nan 8.150 nan 0.000 0.447 153 K N -0.969 119.332 120.400 -0.164 0.000 2.097 153 K HA -0.081 4.239 4.320 0.001 0.000 0.205 153 K C 2.399 179.020 176.600 0.035 0.000 1.050 153 K CA 1.193 57.480 56.287 -0.000 0.000 0.938 153 K CB -0.147 32.332 32.500 -0.036 0.000 0.718 153 K HN 0.426 nan 8.250 nan 0.000 0.442 154 R N 0.409 120.904 120.500 -0.009 0.000 2.075 154 R HA -0.105 4.236 4.340 0.001 0.000 0.230 154 R C 2.334 178.736 176.300 0.170 0.000 1.140 154 R CA 1.398 57.497 56.100 -0.002 0.000 0.928 154 R CB -0.894 29.283 30.300 -0.205 0.000 0.834 154 R HN 0.065 nan 8.270 nan 0.000 0.429 155 V N 1.626 121.681 119.914 0.236 0.000 2.660 155 V HA -0.207 3.914 4.120 0.001 0.000 0.257 155 V C 1.807 178.024 176.094 0.204 0.000 1.088 155 V CA 1.624 64.049 62.300 0.208 0.000 1.106 155 V CB -0.334 31.660 31.823 0.286 0.000 0.686 155 V HN 0.307 nan 8.190 nan 0.000 0.481 156 I N -0.658 120.082 120.570 0.284 0.000 2.400 156 I HA -0.128 4.043 4.170 0.001 0.000 0.248 156 I C 2.502 178.738 176.117 0.198 0.000 1.109 156 I CA 1.597 63.100 61.300 0.338 0.000 1.425 156 I CB -0.632 37.569 38.000 0.336 0.000 1.094 156 I HN 0.247 nan 8.210 nan 0.000 0.425 157 T N 0.685 115.311 114.554 0.120 0.000 2.759 157 T HA -0.175 4.176 4.350 0.001 0.000 0.269 157 T C 1.830 176.524 174.700 -0.011 0.000 1.042 157 T CA 2.165 64.298 62.100 0.056 0.000 1.140 157 T CB -0.248 68.647 68.868 0.044 0.000 0.864 157 T HN 0.409 nan 8.240 nan 0.000 0.455 158 T N 1.541 116.073 114.554 -0.036 0.000 2.674 158 T HA -0.049 4.301 4.350 0.001 0.000 0.265 158 T C 1.565 176.089 174.700 -0.294 0.000 1.039 158 T CA 0.956 62.931 62.100 -0.209 0.000 1.150 158 T CB -0.608 68.087 68.868 -0.289 0.000 0.864 158 T HN 0.246 nan 8.240 nan 0.000 0.427 159 F N 1.453 121.297 119.950 -0.177 0.000 2.236 159 F HA -0.017 4.510 4.527 0.000 0.000 0.302 159 F C 2.509 178.038 175.800 -0.451 0.000 1.073 159 F CA 0.769 58.615 58.000 -0.256 0.000 1.336 159 F CB -0.337 38.630 39.000 -0.054 0.000 1.040 159 F HN 0.028 nan 8.300 nan 0.000 0.507 160 R N -0.516 119.906 120.500 -0.130 0.000 2.265 160 R HA -0.013 4.327 4.340 0.001 0.000 0.194 160 R C 1.724 177.833 176.300 -0.318 0.000 0.931 160 R CA 1.422 57.414 56.100 -0.181 0.000 1.032 160 R CB 0.004 30.316 30.300 0.019 0.000 0.980 160 R HN 0.381 nan 8.270 nan 0.000 0.497 161 T N -4.928 109.433 114.554 -0.322 0.000 2.999 161 T HA 0.216 4.566 4.350 0.001 0.000 0.247 161 T C 1.179 175.701 174.700 -0.296 0.000 1.012 161 T CA 0.506 62.464 62.100 -0.237 0.000 1.048 161 T CB 0.722 69.509 68.868 -0.135 0.000 1.020 161 T HN 0.197 nan 8.240 nan 0.000 0.478 162 G N 1.846 110.402 108.800 -0.406 0.000 2.182 162 G HA2 -0.069 3.891 3.960 0.001 0.000 0.248 162 G HA3 -0.069 3.891 3.960 0.001 0.000 0.248 162 G C 0.143 174.855 174.900 -0.314 0.000 1.042 162 G CA 0.712 45.590 45.100 -0.371 0.000 0.775 162 G HN 1.457 nan 8.290 nan 0.000 0.501 163 T N -4.226 110.131 114.554 -0.328 0.000 2.821 163 T HA 0.532 4.882 4.350 0.001 0.000 0.306 163 T C 0.158 174.705 174.700 -0.256 0.000 1.313 163 T CA -0.334 61.603 62.100 -0.272 0.000 1.012 163 T CB 0.926 69.750 68.868 -0.073 0.000 1.298 163 T HN 0.546 nan 8.240 nan 0.000 0.502 164 W N 0.604 121.894 121.300 -0.016 0.000 3.438 164 W HA 0.323 4.983 4.660 0.000 0.000 0.322 164 W C 1.160 177.740 176.519 0.102 0.000 1.261 164 W CA -0.593 56.774 57.345 0.036 0.000 1.788 164 W CB -0.167 29.291 29.460 -0.003 0.000 1.065 164 W HN 0.693 nan 8.180 nan 0.000 0.715 165 D N 0.901 121.437 120.400 0.227 0.000 2.411 165 D HA -0.099 4.541 4.640 0.001 0.000 0.226 165 D C 1.775 178.154 176.300 0.131 0.000 0.988 165 D CA 0.828 54.919 54.000 0.151 0.000 0.938 165 D CB 0.205 41.052 40.800 0.079 0.000 0.883 165 D HN 0.297 nan 8.370 nan 0.000 0.525 166 A N -0.375 122.567 122.820 0.203 0.000 2.275 166 A HA 0.012 4.333 4.320 0.001 0.000 0.212 166 A C 0.115 177.664 177.584 -0.058 0.000 1.201 166 A CA 0.019 52.108 52.037 0.087 0.000 0.843 166 A CB 0.081 19.156 19.000 0.125 0.000 0.873 166 A HN 0.138 nan 8.150 nan 0.000 0.492 167 Y N 0.279 120.643 120.300 0.105 0.000 2.555 167 Y HA 0.355 4.905 4.550 0.000 0.000 0.317 167 Y C -0.027 175.901 175.900 0.046 0.000 0.928 167 Y CA -0.732 57.418 58.100 0.083 0.000 1.116 167 Y CB 0.411 38.951 38.460 0.133 0.000 1.169 167 Y HN 0.438 nan 8.280 nan 0.000 0.627 168 K N 0.000 120.461 120.400 0.101 0.000 2.780 168 K HA 0.000 4.320 4.320 0.001 0.000 0.191 168 K CA 0.000 56.324 56.287 0.062 0.000 0.838 168 K CB 0.000 32.544 32.500 0.074 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543