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 1c39_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.028 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.708 29.700 0.013 0.000 0.812 4 K N 0.464 120.882 120.400 0.029 0.000 2.306 4 K HA 0.850 5.170 4.320 -0.001 0.000 0.236 4 K C -0.279 176.325 176.600 0.005 0.000 1.013 4 K CA -0.818 55.512 56.287 0.072 0.000 0.857 4 K CB 1.845 34.453 32.500 0.180 0.000 1.214 4 K HN 0.753 nan 8.250 nan 0.000 0.449 5 T N -1.294 113.293 114.554 0.055 0.000 2.661 5 T HA 0.229 4.579 4.350 -0.001 0.000 0.305 5 T C -0.930 173.820 174.700 0.083 0.000 1.441 5 T CA -0.479 61.569 62.100 -0.086 0.000 0.999 5 T CB 0.330 69.187 68.868 -0.018 0.000 1.650 5 T HN 0.555 nan 8.240 nan 0.000 0.489 6 c N 2.454 121.055 118.600 0.000 0.000 2.642 6 c HA 0.488 5.057 4.570 -0.001 0.000 0.420 6 c C 0.259 174.445 174.090 0.161 0.000 1.349 6 c CA 0.156 56.585 56.329 0.168 0.000 1.821 6 c CB -0.673 41.916 42.510 0.131 0.000 2.637 6 c HN 0.808 nan 8.230 nan 0.000 0.605 7 D N 1.896 122.396 120.400 0.168 0.000 2.278 7 D HA 0.600 5.239 4.640 -0.001 0.000 0.245 7 D C -0.593 175.774 176.300 0.111 0.000 1.052 7 D CA -0.235 53.831 54.000 0.111 0.000 0.834 7 D CB 0.769 41.612 40.800 0.072 0.000 1.194 7 D HN 0.394 nan 8.370 nan 0.000 0.481 8 L N 2.147 123.427 121.223 0.095 0.000 2.387 8 L HA 0.476 4.815 4.340 -0.001 0.000 0.266 8 L C 0.382 177.296 176.870 0.073 0.000 1.059 8 L CA -1.453 53.443 54.840 0.093 0.000 0.801 8 L CB 1.535 43.648 42.059 0.089 0.000 1.223 8 L HN 0.153 nan 8.230 nan 0.000 0.456 9 V N 1.440 121.397 119.914 0.072 0.000 2.655 9 V HA 0.552 4.672 4.120 -0.001 0.000 0.300 9 V C 0.454 176.575 176.094 0.045 0.000 1.044 9 V CA 1.060 63.394 62.300 0.056 0.000 1.095 9 V CB 0.342 32.199 31.823 0.056 0.000 0.952 9 V HN 0.957 nan 8.190 nan 0.000 0.485 10 G N 4.931 113.753 108.800 0.037 0.000 2.650 10 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.686 10 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.686 10 G C -0.708 174.210 174.900 0.029 0.000 1.205 10 G CA -0.331 44.788 45.100 0.030 0.000 0.781 10 G HN 0.915 nan 8.290 nan 0.000 0.648 11 E N 0.457 120.671 120.200 0.024 0.000 2.392 11 E HA 0.382 4.731 4.350 -0.001 0.000 0.259 11 E C 0.255 176.870 176.600 0.024 0.000 1.108 11 E CA -0.388 56.026 56.400 0.022 0.000 0.916 11 E CB 0.519 30.230 29.700 0.018 0.000 0.989 11 E HN 0.419 nan 8.360 nan 0.000 0.432 12 K N 0.587 121.001 120.400 0.024 0.000 2.451 12 K HA 0.164 4.483 4.320 -0.001 0.000 0.280 12 K C 0.774 177.387 176.600 0.021 0.000 1.020 12 K CA 1.230 57.532 56.287 0.025 0.000 1.008 12 K CB 0.362 32.877 32.500 0.024 0.000 0.917 12 K HN 0.773 nan 8.250 nan 0.000 0.478 13 G N 2.502 111.315 108.800 0.022 0.000 2.284 13 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 13 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 13 G C 0.218 175.129 174.900 0.018 0.000 1.009 13 G CA 0.263 45.374 45.100 0.018 0.000 0.625 13 G HN 0.568 nan 8.290 nan 0.000 0.501 14 K N 0.784 121.196 120.400 0.020 0.000 2.758 14 K HA 0.555 4.875 4.320 -0.001 0.000 0.208 14 K C -0.072 176.542 176.600 0.024 0.000 1.091 14 K CA -0.373 55.926 56.287 0.019 0.000 1.059 14 K CB 0.644 33.154 32.500 0.017 0.000 0.801 14 K HN 0.379 nan 8.250 nan 0.000 0.470 15 E N 1.173 121.390 120.200 0.028 0.000 2.283 15 E HA 0.104 4.453 4.350 -0.001 0.000 0.267 15 E C -0.762 175.859 176.600 0.034 0.000 1.045 15 E CA -0.806 55.615 56.400 0.035 0.000 0.884 15 E CB 1.538 31.264 29.700 0.042 0.000 1.106 15 E HN 0.167 nan 8.360 nan 0.000 0.408 16 S N 1.601 117.324 115.700 0.039 0.000 2.498 16 S HA -0.042 4.427 4.470 -0.001 0.000 0.281 16 S C 0.974 175.596 174.600 0.037 0.000 1.265 16 S CA -0.322 57.900 58.200 0.036 0.000 1.071 16 S CB 0.276 63.501 63.200 0.042 0.000 0.894 16 S HN 0.405 nan 8.310 nan 0.000 0.491 17 E N 4.290 124.506 120.200 0.027 0.000 2.204 17 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 17 E C 1.606 178.222 176.600 0.027 0.000 0.990 17 E CA 0.923 57.338 56.400 0.025 0.000 0.821 17 E CB -0.080 29.630 29.700 0.017 0.000 0.750 17 E HN 0.618 nan 8.360 nan 0.000 0.477 18 K N 1.318 121.734 120.400 0.027 0.000 2.002 18 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 18 K C 1.981 178.607 176.600 0.044 0.000 1.048 18 K CA 1.335 57.639 56.287 0.029 0.000 0.930 18 K CB 0.002 32.518 32.500 0.028 0.000 0.714 18 K HN 0.091 nan 8.250 nan 0.000 0.438 19 E N 0.088 120.324 120.200 0.060 0.000 2.051 19 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 19 E C 2.083 178.727 176.600 0.073 0.000 0.991 19 E CA 1.146 57.593 56.400 0.079 0.000 0.799 19 E CB -0.148 29.608 29.700 0.093 0.000 0.748 19 E HN 0.214 nan 8.360 nan 0.000 0.449 20 L N 0.661 121.922 121.223 0.063 0.000 2.043 20 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 20 L C 2.577 179.478 176.870 0.052 0.000 1.075 20 L CA 1.237 56.114 54.840 0.061 0.000 0.752 20 L CB -0.446 41.642 42.059 0.048 0.000 0.891 20 L HN 0.168 nan 8.230 nan 0.000 0.432 21 A N -0.513 122.329 122.820 0.037 0.000 1.930 21 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 21 A C 2.246 179.844 177.584 0.023 0.000 1.175 21 A CA 1.225 53.276 52.037 0.022 0.000 0.627 21 A CB -0.581 18.426 19.000 0.012 0.000 0.815 21 A HN 0.365 nan 8.150 nan 0.000 0.443 22 L N -0.515 120.729 121.223 0.035 0.000 2.093 22 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 22 L C 2.518 179.423 176.870 0.059 0.000 1.085 22 L CA 0.934 55.795 54.840 0.035 0.000 0.755 22 L CB -0.327 41.756 42.059 0.040 0.000 0.904 22 L HN 0.415 nan 8.230 nan 0.000 0.435 23 L N -0.560 120.719 121.223 0.094 0.000 2.017 23 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 23 L C 2.583 179.522 176.870 0.115 0.000 1.073 23 L CA 1.464 56.404 54.840 0.166 0.000 0.745 23 L CB -0.529 41.648 42.059 0.197 0.000 0.894 23 L HN 0.216 nan 8.230 nan 0.000 0.432 24 K N -0.201 120.224 120.400 0.042 0.000 2.103 24 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 24 K C 2.238 178.780 176.600 -0.095 0.000 1.048 24 K CA 1.244 57.504 56.287 -0.044 0.000 0.930 24 K CB -0.200 32.285 32.500 -0.025 0.000 0.716 24 K HN 0.183 nan 8.250 nan 0.000 0.444 25 R N 1.085 121.557 120.500 -0.046 0.000 2.120 25 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 25 R C 1.682 177.940 176.300 -0.069 0.000 1.123 25 R CA 1.003 57.072 56.100 -0.051 0.000 0.975 25 R CB -0.011 30.274 30.300 -0.024 0.000 0.866 25 R HN 0.158 nan 8.270 nan 0.000 0.446 26 L N 0.039 121.232 121.223 -0.049 0.000 2.592 26 L HA 0.055 4.395 4.340 -0.001 0.000 0.227 26 L C 1.590 178.293 176.870 -0.278 0.000 1.127 26 L CA 0.112 54.939 54.840 -0.022 0.000 0.884 26 L CB 0.046 42.201 42.059 0.161 0.000 1.065 26 L HN 0.192 nan 8.230 nan 0.000 0.457 27 T N 0.833 115.010 114.554 -0.628 0.000 2.685 27 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 27 T C -0.428 173.847 174.700 -0.707 0.000 1.034 27 T CA 1.603 62.965 62.100 -1.230 0.000 1.149 27 T CB -1.011 67.429 68.868 -0.713 0.000 0.860 27 T HN 0.254 nan 8.240 nan 0.000 0.449 28 P HA 0.005 nan 4.420 nan 0.000 0.218 28 P C 1.215 178.482 177.300 -0.056 0.000 1.146 28 P CA 0.885 63.896 63.100 -0.149 0.000 0.813 28 P CB -0.226 31.424 31.700 -0.083 0.000 0.778 29 L N -3.513 117.714 121.223 0.008 0.000 2.509 29 L HA 0.020 4.360 4.340 -0.001 0.000 0.222 29 L C 1.859 178.862 176.870 0.222 0.000 1.123 29 L CA 0.228 55.157 54.840 0.149 0.000 0.856 29 L CB -0.741 41.450 42.059 0.220 0.000 0.985 29 L HN -0.086 nan 8.230 nan 0.000 0.456 30 F N 1.700 121.606 119.950 -0.073 0.000 2.154 30 F HA -0.279 4.248 4.527 -0.001 0.000 0.301 30 F C 2.605 178.314 175.800 -0.151 0.000 1.087 30 F CA 1.330 59.256 58.000 -0.123 0.000 1.274 30 F CB -0.986 37.948 39.000 -0.111 0.000 1.009 30 F HN 0.375 nan 8.300 nan 0.000 0.485 31 Q N 0.351 120.192 119.800 0.069 0.000 2.365 31 Q HA 0.057 4.397 4.340 -0.001 0.000 0.203 31 Q C 0.031 175.959 176.000 -0.119 0.000 0.929 31 Q CA 0.279 56.061 55.803 -0.036 0.000 0.948 31 Q CB -0.066 28.654 28.738 -0.031 0.000 1.043 31 Q HN 0.228 nan 8.270 nan 0.000 0.505 32 K N 0.700 121.001 120.400 -0.165 0.000 2.123 32 K HA 0.473 4.792 4.320 -0.001 0.000 0.248 32 K C -0.887 175.389 176.600 -0.539 0.000 0.969 32 K CA -0.582 55.486 56.287 -0.365 0.000 0.882 32 K CB 1.915 34.156 32.500 -0.431 0.000 1.080 32 K HN -0.057 nan 8.250 nan 0.000 0.441 33 S N 1.362 116.641 115.700 -0.701 0.000 2.521 33 S HA 0.670 5.139 4.470 -0.001 0.000 0.295 33 S C -1.553 172.562 174.600 -0.809 0.000 1.098 33 S CA -0.738 57.108 58.200 -0.589 0.000 0.999 33 S CB 0.376 63.391 63.200 -0.308 0.000 1.034 33 S HN 0.399 nan 8.310 nan 0.000 0.483 34 F N 2.349 122.171 119.950 -0.213 0.000 2.520 34 F HA 0.659 5.186 4.527 -0.000 0.000 0.322 34 F C 0.340 176.052 175.800 -0.147 0.000 1.103 34 F CA -0.658 57.221 58.000 -0.203 0.000 0.926 34 F CB 1.796 40.538 39.000 -0.429 0.000 1.154 34 F HN 0.431 nan 8.300 nan 0.000 0.453 35 E N 1.375 121.747 120.200 0.286 0.000 2.383 35 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 35 E C -1.777 175.137 176.600 0.524 0.000 0.918 35 E CA -0.473 56.144 56.400 0.362 0.000 0.764 35 E CB 2.484 32.301 29.700 0.195 0.000 1.252 35 E HN 0.554 nan 8.360 nan 0.000 0.449 36 S N 1.410 117.424 115.700 0.524 0.000 2.584 36 S HA 0.430 4.900 4.470 -0.001 0.000 0.280 36 S C -1.558 173.252 174.600 0.350 0.000 1.162 36 S CA -0.444 57.993 58.200 0.396 0.000 0.951 36 S CB 1.189 64.589 63.200 0.334 0.000 1.108 36 S HN 0.371 nan 8.310 nan 0.000 0.464 37 T N 4.118 118.813 114.554 0.235 0.000 2.771 37 T HA 0.710 5.059 4.350 -0.001 0.000 0.281 37 T C -0.051 174.750 174.700 0.169 0.000 0.982 37 T CA -0.465 61.748 62.100 0.188 0.000 0.978 37 T CB 1.061 69.999 68.868 0.118 0.000 0.930 37 T HN 0.990 nan 8.240 nan 0.000 0.447 38 V N -0.214 119.814 119.914 0.190 0.000 3.182 38 V HA 1.070 5.189 4.120 -0.001 0.000 0.308 38 V C 0.196 176.344 176.094 0.090 0.000 1.240 38 V CA -0.354 62.037 62.300 0.152 0.000 1.063 38 V CB 1.121 33.067 31.823 0.206 0.000 1.076 38 V HN 1.354 nan 8.190 nan 0.000 0.446 39 G N 0.758 109.588 108.800 0.050 0.000 2.757 39 G HA2 0.033 3.992 3.960 -0.001 0.000 0.638 39 G HA3 0.033 3.992 3.960 -0.001 0.000 0.638 39 G C -1.058 173.809 174.900 -0.055 0.000 1.344 39 G CA -0.028 45.060 45.100 -0.019 0.000 0.855 39 G HN 1.175 nan 8.290 nan 0.000 0.537 40 Q N -0.483 119.269 119.800 -0.080 0.000 2.394 40 Q HA 0.625 4.964 4.340 -0.001 0.000 0.273 40 Q C 0.085 176.024 176.000 -0.101 0.000 1.089 40 Q CA -0.701 55.061 55.803 -0.069 0.000 0.812 40 Q CB 2.022 30.735 28.738 -0.042 0.000 1.353 40 Q HN 0.748 nan 8.270 nan 0.000 0.438 41 S N 2.938 118.587 115.700 -0.084 0.000 2.561 41 S HA -0.008 4.462 4.470 -0.001 0.000 0.294 41 S C -1.445 173.113 174.600 -0.071 0.000 1.294 41 S CA -0.469 57.680 58.200 -0.086 0.000 1.055 41 S CB 0.129 63.297 63.200 -0.053 0.000 0.819 41 S HN 0.560 nan 8.310 nan 0.000 0.503 42 P HA 0.176 nan 4.420 nan 0.000 0.257 42 P C -0.529 176.671 177.300 -0.166 0.000 1.281 42 P CA 0.213 63.264 63.100 -0.083 0.000 0.826 42 P CB 0.196 31.875 31.700 -0.036 0.000 1.237 43 D N 0.400 120.653 120.400 -0.245 0.000 2.706 43 D HA 0.129 4.768 4.640 -0.001 0.000 0.236 43 D C 0.318 176.078 176.300 -0.900 0.000 1.231 43 D CA 0.008 53.679 54.000 -0.547 0.000 0.828 43 D CB -0.110 40.524 40.800 -0.276 0.000 1.015 43 D HN 0.266 nan 8.370 nan 0.000 0.484 44 M N 0.997 120.247 119.600 -0.583 0.000 2.146 44 M HA 0.248 4.728 4.480 -0.001 0.000 0.357 44 M C -1.313 174.730 176.300 -0.429 0.000 1.261 44 M CA -0.128 54.934 55.300 -0.398 0.000 1.106 44 M CB 0.494 32.993 32.600 -0.168 0.000 1.612 44 M HN -0.060 nan 8.290 nan 0.000 0.470 45 Y N 1.614 121.887 120.300 -0.044 0.000 2.536 45 Y HA 0.468 5.017 4.550 -0.001 0.000 0.347 45 Y C -0.193 175.603 175.900 -0.172 0.000 1.000 45 Y CA -1.089 56.906 58.100 -0.175 0.000 1.051 45 Y CB 2.177 40.406 38.460 -0.385 0.000 1.259 45 Y HN 0.559 nan 8.280 nan 0.000 0.468 46 S N 1.760 117.445 115.700 -0.025 0.000 2.456 46 S HA 0.513 4.983 4.470 -0.001 0.000 0.316 46 S C -1.672 172.908 174.600 -0.033 0.000 1.089 46 S CA -0.458 57.763 58.200 0.034 0.000 1.101 46 S CB 0.036 63.271 63.200 0.058 0.000 0.995 46 S HN 0.514 nan 8.310 nan 0.000 0.468 47 Y N 3.360 123.831 120.300 0.284 0.000 2.328 47 Y HA 0.521 5.070 4.550 -0.001 0.000 0.337 47 Y C 0.016 176.101 175.900 0.308 0.000 1.008 47 Y CA -0.766 57.522 58.100 0.314 0.000 1.129 47 Y CB 1.552 40.308 38.460 0.494 0.000 1.185 47 Y HN 0.348 nan 8.280 nan 0.000 0.476 48 V N 5.355 125.450 119.914 0.303 0.000 2.409 48 V HA 0.311 4.431 4.120 -0.001 0.000 0.291 48 V C -0.875 175.287 176.094 0.113 0.000 1.020 48 V CA -0.921 61.472 62.300 0.156 0.000 0.848 48 V CB 1.280 33.143 31.823 0.066 0.000 0.990 48 V HN 0.526 nan 8.190 nan 0.000 0.430 49 F N 5.932 125.732 119.950 -0.249 0.000 2.495 49 F HA 0.816 5.343 4.527 -0.001 0.000 0.327 49 F C -0.217 175.530 175.800 -0.088 0.000 1.103 49 F CA -0.872 56.957 58.000 -0.285 0.000 0.949 49 F CB 1.427 39.939 39.000 -0.812 0.000 1.142 49 F HN 0.339 nan 8.300 nan 0.000 0.457 50 R N 4.425 124.574 120.500 -0.586 0.000 2.651 50 R HA 0.500 4.839 4.340 -0.001 0.000 0.278 50 R C -1.801 174.107 176.300 -0.653 0.000 1.010 50 R CA -1.006 54.741 56.100 -0.589 0.000 0.896 50 R CB 2.190 32.291 30.300 -0.333 0.000 1.211 50 R HN 0.486 nan 8.270 nan 0.000 0.456 51 V N 2.350 121.937 119.914 -0.545 0.000 2.353 51 V HA 0.070 4.189 4.120 -0.001 0.000 0.264 51 V C 0.617 176.362 176.094 -0.583 0.000 1.049 51 V CA -0.446 61.654 62.300 -0.333 0.000 0.896 51 V CB 0.582 32.351 31.823 -0.091 0.000 1.025 51 V HN 1.023 nan 8.190 nan 0.000 0.475 52 c N 4.612 122.882 118.600 -0.550 0.000 4.397 52 c HA -0.129 4.441 4.570 -0.001 0.000 0.291 52 c C 0.811 174.098 174.090 -1.339 0.000 1.408 52 c CA 0.382 56.130 56.329 -0.969 0.000 1.971 52 c CB -2.567 39.252 42.510 -1.151 0.000 1.258 52 c HN 0.879 nan 8.230 nan 0.000 0.795 53 R N -0.094 119.687 120.500 -1.198 0.000 2.740 53 R HA 0.530 4.870 4.340 -0.001 0.000 0.273 53 R C -0.385 175.561 176.300 -0.591 0.000 0.998 53 R CA -0.801 54.763 56.100 -0.894 0.000 0.900 53 R CB 0.802 30.809 30.300 -0.488 0.000 1.223 53 R HN 0.323 nan 8.270 nan 0.000 0.466 54 E N 0.980 121.043 120.200 -0.228 0.000 2.415 54 E HA 0.125 4.475 4.350 -0.001 0.000 0.260 54 E C 0.185 176.752 176.600 -0.054 0.000 1.016 54 E CA 0.411 56.837 56.400 0.045 0.000 0.924 54 E CB 0.802 30.538 29.700 0.060 0.000 0.961 54 E HN 0.640 nan 8.360 nan 0.000 0.459 55 A N 3.896 126.703 122.820 -0.022 0.000 2.252 55 A HA 0.351 4.670 4.320 -0.001 0.000 0.213 55 A C 1.001 178.561 177.584 -0.040 0.000 1.188 55 A CA 0.471 52.478 52.037 -0.050 0.000 0.863 55 A CB 0.178 19.163 19.000 -0.025 0.000 0.893 55 A HN 0.592 nan 8.150 nan 0.000 0.495 56 G N -0.516 108.265 108.800 -0.031 0.000 2.488 56 G HA2 0.461 4.420 3.960 -0.001 0.000 0.318 56 G HA3 0.461 4.420 3.960 -0.001 0.000 0.318 56 G C 0.120 174.952 174.900 -0.114 0.000 1.188 56 G CA -0.198 44.864 45.100 -0.064 0.000 0.944 56 G HN 0.366 nan 8.290 nan 0.000 0.495 57 Q N -0.648 119.005 119.800 -0.245 0.000 2.268 57 Q HA 0.277 4.616 4.340 -0.001 0.000 0.289 57 Q C -0.568 175.145 176.000 -0.477 0.000 0.893 57 Q CA -0.421 55.189 55.803 -0.322 0.000 1.057 57 Q CB 0.240 28.774 28.738 -0.341 0.000 1.173 57 Q HN 0.594 nan 8.270 nan 0.000 0.449 58 H N -0.246 118.814 119.070 -0.017 0.000 3.394 58 H HA 0.191 4.747 4.556 -0.001 0.000 0.256 58 H C -0.187 175.127 175.328 -0.024 0.000 1.180 58 H CA -0.372 55.664 56.048 -0.020 0.000 1.064 58 H CB 1.088 30.836 29.762 -0.022 0.000 1.854 58 H HN 0.263 nan 8.280 nan 0.000 0.731 59 S N 0.641 116.380 115.700 0.065 0.000 3.614 59 S HA -0.169 4.300 4.470 -0.001 0.000 0.360 59 S C 1.296 175.899 174.600 0.005 0.000 1.023 59 S CA 0.920 59.138 58.200 0.031 0.000 1.114 59 S CB -1.326 61.889 63.200 0.025 0.000 0.907 59 S HN 0.468 nan 8.310 nan 0.000 0.470 60 S N -0.175 115.526 115.700 0.001 0.000 2.593 60 S HA 0.379 4.848 4.470 -0.001 0.000 0.217 60 S C 1.603 176.120 174.600 -0.138 0.000 0.966 60 S CA 0.408 58.580 58.200 -0.047 0.000 0.914 60 S CB 0.382 63.568 63.200 -0.024 0.000 0.776 60 S HN 1.669 nan 8.310 nan 0.000 0.523 61 G N 1.539 110.244 108.800 -0.158 0.000 2.182 61 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.248 61 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.248 61 G C 0.044 174.649 174.900 -0.492 0.000 1.042 61 G CA -0.113 44.727 45.100 -0.432 0.000 0.775 61 G HN 0.840 nan 8.290 nan 0.000 0.501 62 A N -0.255 122.476 122.820 -0.147 0.000 2.366 62 A HA 0.731 5.050 4.320 -0.001 0.000 0.272 62 A C 1.505 179.112 177.584 0.038 0.000 1.135 62 A CA 1.007 52.989 52.037 -0.093 0.000 0.804 62 A CB 0.960 19.935 19.000 -0.041 0.000 1.064 62 A HN 1.453 nan 8.150 nan 0.000 0.499 63 G N 1.068 109.804 108.800 -0.106 0.000 2.744 63 G HA2 0.397 4.356 3.960 -0.001 0.000 0.211 63 G HA3 0.397 4.356 3.960 -0.001 0.000 0.211 63 G C 0.127 175.100 174.900 0.120 0.000 1.146 63 G CA 0.290 45.282 45.100 -0.181 0.000 0.787 63 G HN 0.648 nan 8.290 nan 0.000 0.534 64 L N 1.004 122.299 121.223 0.120 0.000 2.543 64 L HA 0.562 4.902 4.340 -0.001 0.000 0.265 64 L C -1.010 175.904 176.870 0.073 0.000 0.945 64 L CA -1.040 53.900 54.840 0.165 0.000 0.869 64 L CB 2.367 44.537 42.059 0.184 0.000 1.294 64 L HN 0.001 nan 8.230 nan 0.000 0.405 65 V N 1.274 121.236 119.914 0.080 0.000 3.001 65 V HA 0.646 4.765 4.120 -0.001 0.000 0.314 65 V C -1.068 175.064 176.094 0.063 0.000 1.099 65 V CA -0.646 61.678 62.300 0.038 0.000 0.989 65 V CB 1.813 33.642 31.823 0.009 0.000 1.040 65 V HN 0.884 nan 8.190 nan 0.000 0.434 66 Q N 1.989 121.758 119.800 -0.051 0.000 2.327 66 Q HA 0.625 4.964 4.340 -0.001 0.000 0.270 66 Q C -1.694 174.210 176.000 -0.159 0.000 1.022 66 Q CA -0.632 55.032 55.803 -0.233 0.000 0.773 66 Q CB 1.875 30.393 28.738 -0.367 0.000 1.251 66 Q HN 0.883 nan 8.270 nan 0.000 0.457 67 I N 3.497 123.998 120.570 -0.116 0.000 2.321 67 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 67 I C -0.050 176.103 176.117 0.060 0.000 0.998 67 I CA -0.570 60.721 61.300 -0.016 0.000 1.227 67 I CB 1.766 39.765 38.000 -0.001 0.000 1.368 67 I HN 0.584 nan 8.210 nan 0.000 0.466 68 Q N 6.131 125.996 119.800 0.110 0.000 2.344 68 Q HA 0.090 4.430 4.340 -0.001 0.000 0.253 68 Q C 0.763 176.808 176.000 0.075 0.000 1.050 68 Q CA -0.476 55.436 55.803 0.181 0.000 0.912 68 Q CB 0.731 29.577 28.738 0.180 0.000 1.258 68 Q HN 0.402 nan 8.270 nan 0.000 0.443 69 K N 1.218 121.641 120.400 0.039 0.000 2.218 69 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 69 K C 1.733 178.336 176.600 0.006 0.000 1.046 69 K CA 1.661 57.955 56.287 0.011 0.000 0.933 69 K CB -0.210 32.284 32.500 -0.011 0.000 0.728 69 K HN 0.671 nan 8.250 nan 0.000 0.454 70 S N 1.879 117.580 115.700 0.002 0.000 2.357 70 S HA -0.115 4.355 4.470 -0.001 0.000 0.221 70 S C 1.400 176.010 174.600 0.016 0.000 1.031 70 S CA 1.195 59.397 58.200 0.004 0.000 0.982 70 S CB -0.351 62.848 63.200 -0.003 0.000 0.853 70 S HN 0.414 nan 8.310 nan 0.000 0.458 71 N N 0.547 119.263 118.700 0.028 0.000 2.184 71 N HA 0.255 4.995 4.740 -0.001 0.000 0.206 71 N C 1.130 176.662 175.510 0.035 0.000 1.151 71 N CA 0.490 53.558 53.050 0.030 0.000 0.878 71 N CB -0.230 38.277 38.487 0.034 0.000 1.014 71 N HN 0.626 nan 8.380 nan 0.000 0.512 72 G N 0.952 109.774 108.800 0.037 0.000 2.166 72 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.260 72 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.260 72 G C -0.089 174.842 174.900 0.052 0.000 0.986 72 G CA 0.601 45.724 45.100 0.039 0.000 0.683 72 G HN 0.686 nan 8.290 nan 0.000 0.527 73 K N 0.899 121.332 120.400 0.055 0.000 2.412 73 K HA 0.298 4.618 4.320 -0.001 0.000 0.284 73 K C 0.278 176.909 176.600 0.053 0.000 1.046 73 K CA -0.151 56.170 56.287 0.057 0.000 0.999 73 K CB 0.261 32.793 32.500 0.053 0.000 0.941 73 K HN 0.403 nan 8.250 nan 0.000 0.474 74 E N 3.444 123.685 120.200 0.069 0.000 2.174 74 E HA 0.137 4.486 4.350 -0.001 0.000 0.282 74 E C -1.213 175.405 176.600 0.030 0.000 0.992 74 E CA -0.540 55.891 56.400 0.051 0.000 0.803 74 E CB 1.193 30.946 29.700 0.088 0.000 1.090 74 E HN 0.515 nan 8.360 nan 0.000 0.396 75 T N 3.285 117.827 114.554 -0.021 0.000 2.807 75 T HA 0.262 4.612 4.350 -0.001 0.000 0.279 75 T C -0.543 174.117 174.700 -0.067 0.000 0.993 75 T CA -0.624 61.446 62.100 -0.051 0.000 0.970 75 T CB 1.420 70.233 68.868 -0.091 0.000 0.950 75 T HN 0.241 nan 8.240 nan 0.000 0.441 76 V N 4.460 124.338 119.914 -0.059 0.000 2.427 76 V HA 0.088 4.207 4.120 -0.001 0.000 0.268 76 V C 1.271 177.308 176.094 -0.094 0.000 1.046 76 V CA -0.008 62.256 62.300 -0.060 0.000 0.970 76 V CB 0.987 32.779 31.823 -0.052 0.000 1.001 76 V HN 0.856 nan 8.190 nan 0.000 0.476 77 V N 4.072 123.927 119.914 -0.097 0.000 2.599 77 V HA 0.326 4.446 4.120 -0.001 0.000 0.245 77 V C 1.092 177.189 176.094 0.005 0.000 1.046 77 V CA 1.424 63.639 62.300 -0.142 0.000 1.065 77 V CB -0.112 31.586 31.823 -0.210 0.000 0.703 77 V HN 0.958 nan 8.190 nan 0.000 0.464 78 G N -0.373 108.452 108.800 0.042 0.000 2.732 78 G HA2 0.582 4.542 3.960 -0.001 0.000 0.296 78 G HA3 0.582 4.542 3.960 -0.001 0.000 0.296 78 G C -1.348 173.518 174.900 -0.056 0.000 1.448 78 G CA -0.851 44.308 45.100 0.097 0.000 0.911 78 G HN 0.055 nan 8.290 nan 0.000 0.528 79 R N 0.599 121.029 120.500 -0.116 0.000 2.460 79 R HA 0.357 4.696 4.340 -0.001 0.000 0.303 79 R C 0.746 176.802 176.300 -0.406 0.000 0.968 79 R CA -0.873 55.035 56.100 -0.319 0.000 0.889 79 R CB 1.280 31.412 30.300 -0.280 0.000 1.123 79 R HN 0.619 nan 8.270 nan 0.000 0.455 80 F N 1.138 120.760 119.950 -0.547 0.000 2.771 80 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 80 F C 1.294 177.020 175.800 -0.124 0.000 1.177 80 F CA -0.051 57.669 58.000 -0.468 0.000 1.450 80 F CB -0.248 38.442 39.000 -0.516 0.000 1.114 80 F HN 0.405 nan 8.300 nan 0.000 0.587 81 N N 0.937 119.453 118.700 -0.306 0.000 2.398 81 N HA -0.073 4.667 4.740 -0.001 0.000 0.188 81 N C -0.335 175.163 175.510 -0.020 0.000 1.122 81 N CA 0.296 53.263 53.050 -0.139 0.000 0.866 81 N CB -0.484 37.860 38.487 -0.238 0.000 0.970 81 N HN 0.589 nan 8.380 nan 0.000 0.462 82 E N 0.224 120.438 120.200 0.023 0.000 3.651 82 E HA 0.215 4.565 4.350 -0.001 0.000 0.220 82 E C -0.983 175.732 176.600 0.191 0.000 1.222 82 E CA -0.275 56.177 56.400 0.085 0.000 1.114 82 E CB 0.806 30.540 29.700 0.057 0.000 1.278 82 E HN 0.070 nan 8.360 nan 0.000 0.412 83 T N 1.261 115.947 114.554 0.219 0.000 2.902 83 T HA 0.349 4.698 4.350 -0.001 0.000 0.283 83 T C -0.475 174.336 174.700 0.184 0.000 1.009 83 T CA -0.472 61.794 62.100 0.277 0.000 1.051 83 T CB 1.887 70.951 68.868 0.327 0.000 0.999 83 T HN 0.221 nan 8.240 nan 0.000 0.474 84 Q N 2.179 122.076 119.800 0.161 0.000 2.372 84 Q HA 0.778 5.118 4.340 -0.001 0.000 0.273 84 Q C -1.840 174.241 176.000 0.136 0.000 1.078 84 Q CA -0.804 55.099 55.803 0.166 0.000 0.806 84 Q CB 2.108 30.963 28.738 0.195 0.000 1.332 84 Q HN 0.721 nan 8.270 nan 0.000 0.435 85 I N 4.232 124.910 120.570 0.180 0.000 2.710 85 I HA 0.585 4.755 4.170 -0.001 0.000 0.290 85 I C -1.912 174.334 176.117 0.215 0.000 1.318 85 I CA -0.684 60.670 61.300 0.089 0.000 1.045 85 I CB 1.375 39.408 38.000 0.055 0.000 1.307 85 I HN 0.761 nan 8.210 nan 0.000 0.424 86 F N 4.791 124.770 119.950 0.049 0.000 2.711 86 F HA 0.713 5.240 4.527 -0.001 0.000 0.313 86 F C -1.521 174.243 175.800 -0.059 0.000 1.141 86 F CA -0.668 57.337 58.000 0.008 0.000 0.941 86 F CB 1.240 40.260 39.000 0.034 0.000 1.349 86 F HN 0.536 nan 8.300 nan 0.000 0.464 87 Q N 1.057 120.837 119.800 -0.034 0.000 2.495 87 Q HA 0.850 5.189 4.340 -0.001 0.000 0.287 87 Q C -1.245 174.240 176.000 -0.858 0.000 1.078 87 Q CA -1.036 54.475 55.803 -0.488 0.000 0.793 87 Q CB 2.615 31.161 28.738 -0.320 0.000 1.459 87 Q HN 1.126 nan 8.270 nan 0.000 0.422 88 G N 0.259 108.034 108.800 -1.709 0.000 3.122 88 G HA2 0.352 4.311 3.960 -0.001 0.000 0.180 88 G HA3 0.352 4.311 3.960 -0.001 0.000 0.180 88 G C 0.109 174.540 174.900 -0.781 0.000 1.279 88 G CA -0.224 44.046 45.100 -1.383 0.000 0.987 88 G HN 0.569 nan 8.290 nan 0.000 0.589 89 S N 1.009 116.455 115.700 -0.424 0.000 2.348 89 S HA -0.117 4.353 4.470 -0.001 0.000 0.221 89 S C 1.378 175.884 174.600 -0.156 0.000 1.033 89 S CA 1.680 59.771 58.200 -0.182 0.000 1.010 89 S CB -0.216 62.970 63.200 -0.023 0.000 0.891 89 S HN 0.754 nan 8.310 nan 0.000 0.442 90 N N 0.054 118.706 118.700 -0.080 0.000 2.517 90 N HA 0.130 4.869 4.740 -0.001 0.000 0.285 90 N C -0.697 174.893 175.510 0.134 0.000 1.528 90 N CA -0.590 52.470 53.050 0.017 0.000 0.892 90 N CB -0.269 38.262 38.487 0.073 0.000 1.356 90 N HN 0.668 nan 8.380 nan 0.000 0.495 91 W N -0.331 120.958 121.300 -0.018 0.000 3.137 91 W HA 0.660 5.320 4.660 -0.001 0.000 0.324 91 W C -2.050 174.438 176.519 -0.053 0.000 1.253 91 W CA -1.009 56.314 57.345 -0.037 0.000 1.183 91 W CB 0.592 30.029 29.460 -0.039 0.000 1.424 91 W HN -0.273 nan 8.180 nan 0.000 0.566 92 I N 3.000 123.718 120.570 0.246 0.000 2.569 92 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 92 I C -0.639 175.535 176.117 0.095 0.000 1.088 92 I CA -1.019 60.319 61.300 0.063 0.000 1.047 92 I CB 2.542 40.530 38.000 -0.019 0.000 1.237 92 I HN 0.428 nan 8.210 nan 0.000 0.421 93 M N 6.982 126.517 119.600 -0.109 0.000 2.227 93 M HA 0.551 5.031 4.480 -0.001 0.000 0.335 93 M C -1.942 174.134 176.300 -0.373 0.000 1.053 93 M CA -0.776 54.343 55.300 -0.301 0.000 0.973 93 M CB 1.882 34.154 32.600 -0.546 0.000 1.623 93 M HN 0.514 nan 8.290 nan 0.000 0.434 94 L N 6.876 127.959 121.223 -0.233 0.000 2.341 94 L HA 0.726 5.065 4.340 -0.001 0.000 0.278 94 L C -1.718 175.017 176.870 -0.226 0.000 1.005 94 L CA -0.242 54.472 54.840 -0.209 0.000 0.818 94 L CB 1.641 43.590 42.059 -0.184 0.000 1.259 94 L HN 0.743 nan 8.230 nan 0.000 0.418 95 I N 5.135 125.609 120.570 -0.160 0.000 2.498 95 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 95 I C -1.311 174.819 176.117 0.022 0.000 1.032 95 I CA -0.496 60.764 61.300 -0.066 0.000 1.073 95 I CB 1.804 39.833 38.000 0.047 0.000 1.251 95 I HN 0.527 nan 8.210 nan 0.000 0.426 96 Y N 5.370 125.739 120.300 0.115 0.000 2.328 96 Y HA 0.471 5.021 4.550 -0.001 0.000 0.336 96 Y C 0.173 176.134 175.900 0.101 0.000 0.960 96 Y CA -0.922 57.246 58.100 0.113 0.000 1.134 96 Y CB 1.859 40.394 38.460 0.125 0.000 1.166 96 Y HN 0.468 nan 8.280 nan 0.000 0.464 97 K N 0.571 121.118 120.400 0.244 0.000 2.450 97 K HA 0.599 4.918 4.320 -0.001 0.000 0.248 97 K C 0.512 177.174 176.600 0.103 0.000 1.056 97 K CA -0.432 55.953 56.287 0.164 0.000 0.974 97 K CB 1.194 33.774 32.500 0.134 0.000 1.334 97 K HN 0.818 nan 8.250 nan 0.000 0.516 98 G N 0.157 109.001 108.800 0.074 0.000 2.176 98 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.252 98 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.252 98 G C 0.339 175.240 174.900 0.002 0.000 1.024 98 G CA 0.111 45.227 45.100 0.027 0.000 0.755 98 G HN 0.752 nan 8.290 nan 0.000 0.507 99 G N -0.921 107.893 108.800 0.022 0.000 2.588 99 G HA2 0.489 4.449 3.960 -0.001 0.000 0.278 99 G HA3 0.489 4.449 3.960 -0.001 0.000 0.278 99 G C -0.087 174.793 174.900 -0.035 0.000 1.307 99 G CA -0.145 44.946 45.100 -0.016 0.000 1.016 99 G HN 0.228 nan 8.290 nan 0.000 0.503 100 D N 0.392 120.753 120.400 -0.066 0.000 2.399 100 D HA 0.140 4.779 4.640 -0.001 0.000 0.241 100 D C 0.612 176.861 176.300 -0.085 0.000 1.133 100 D CA 0.498 54.459 54.000 -0.065 0.000 0.890 100 D CB 0.823 41.580 40.800 -0.072 0.000 1.201 100 D HN 0.334 nan 8.370 nan 0.000 0.432 101 E N 0.746 120.926 120.200 -0.032 0.000 2.373 101 E HA 0.059 4.408 4.350 -0.001 0.000 0.267 101 E C -0.317 176.293 176.600 0.017 0.000 1.032 101 E CA -0.131 56.278 56.400 0.015 0.000 0.889 101 E CB 0.483 30.218 29.700 0.058 0.000 0.984 101 E HN 0.320 nan 8.360 nan 0.000 0.425 102 Y N 1.355 121.708 120.300 0.089 0.000 2.357 102 Y HA -0.033 4.516 4.550 -0.001 0.000 0.340 102 Y C 1.209 177.167 175.900 0.095 0.000 1.260 102 Y CA 0.331 58.495 58.100 0.106 0.000 1.425 102 Y CB 0.646 39.182 38.460 0.128 0.000 1.326 102 Y HN 0.551 nan 8.280 nan 0.000 0.580 103 D N 0.059 120.634 120.400 0.291 0.000 2.463 103 D HA 0.016 4.656 4.640 -0.001 0.000 0.237 103 D C 0.148 176.534 176.300 0.143 0.000 1.013 103 D CA 0.836 54.940 54.000 0.174 0.000 0.910 103 D CB 0.135 41.013 40.800 0.130 0.000 1.080 103 D HN 0.572 nan 8.370 nan 0.000 0.498 104 N N -0.695 118.111 118.700 0.177 0.000 2.365 104 N HA 0.166 4.906 4.740 -0.001 0.000 0.257 104 N C -0.923 174.480 175.510 -0.179 0.000 1.287 104 N CA -0.100 52.954 53.050 0.008 0.000 0.882 104 N CB 0.823 39.286 38.487 -0.039 0.000 1.250 104 N HN 0.050 nan 8.380 nan 0.000 0.507 105 H N -2.150 116.903 119.070 -0.028 0.000 3.008 105 H HA 0.320 4.876 4.556 -0.001 0.000 0.354 105 H C -0.065 175.104 175.328 -0.266 0.000 1.252 105 H CA -1.000 54.925 56.048 -0.205 0.000 1.117 105 H CB 1.252 30.760 29.762 -0.424 0.000 1.857 105 H HN -0.029 nan 8.280 nan 0.000 0.547 106 c N 1.682 120.188 118.600 -0.158 0.000 4.185 106 c HA -0.110 4.459 4.570 -0.001 0.000 0.297 106 c C 1.694 175.780 174.090 -0.006 0.000 1.463 106 c CA 1.281 57.529 56.329 -0.134 0.000 2.032 106 c CB -2.530 39.800 42.510 -0.299 0.000 1.282 106 c HN 1.475 nan 8.230 nan 0.000 0.770 107 G N 0.063 108.866 108.800 0.005 0.000 2.225 107 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.267 107 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.267 107 G C 0.559 175.503 174.900 0.074 0.000 1.024 107 G CA 0.796 45.916 45.100 0.033 0.000 0.784 107 G HN 1.180 nan 8.290 nan 0.000 0.507 108 R N -1.660 118.909 120.500 0.114 0.000 3.875 108 R HA -0.226 4.113 4.340 -0.001 0.000 0.321 108 R C 1.088 177.499 176.300 0.186 0.000 1.196 108 R CA 1.675 57.874 56.100 0.165 0.000 0.868 108 R CB -1.870 28.494 30.300 0.106 0.000 1.333 108 R HN 1.009 nan 8.270 nan 0.000 0.522 109 E N 0.945 121.274 120.200 0.214 0.000 2.391 109 E HA 0.122 4.471 4.350 -0.001 0.000 0.255 109 E C -0.376 176.368 176.600 0.241 0.000 1.187 109 E CA -0.635 55.885 56.400 0.200 0.000 0.941 109 E CB 0.515 30.324 29.700 0.183 0.000 1.010 109 E HN 0.132 nan 8.360 nan 0.000 0.458 110 Q N 0.869 120.766 119.800 0.160 0.000 2.352 110 Q HA 0.157 4.497 4.340 -0.001 0.000 0.260 110 Q C -0.204 175.880 176.000 0.139 0.000 0.976 110 Q CA -0.128 55.739 55.803 0.106 0.000 0.881 110 Q CB 0.878 29.662 28.738 0.076 0.000 1.235 110 Q HN 0.330 nan 8.270 nan 0.000 0.419 111 R N 1.432 121.947 120.500 0.026 0.000 2.774 111 R HA 0.288 4.627 4.340 -0.001 0.000 0.269 111 R C 0.124 176.537 176.300 0.188 0.000 1.068 111 R CA 0.060 56.212 56.100 0.087 0.000 1.180 111 R CB 0.470 30.727 30.300 -0.072 0.000 1.077 111 R HN 0.643 nan 8.270 nan 0.000 0.513 112 R N -0.551 120.137 120.500 0.314 0.000 2.668 112 R HA 0.631 4.971 4.340 -0.001 0.000 0.272 112 R C -1.998 174.533 176.300 0.385 0.000 1.019 112 R CA -0.872 55.407 56.100 0.299 0.000 0.894 112 R CB 1.850 32.315 30.300 0.276 0.000 1.228 112 R HN 0.606 nan 8.270 nan 0.000 0.460 113 A N 2.403 125.418 122.820 0.325 0.000 2.318 113 A HA 0.625 4.944 4.320 -0.001 0.000 0.324 113 A C -0.970 176.749 177.584 0.226 0.000 1.170 113 A CA -0.764 51.484 52.037 0.353 0.000 0.810 113 A CB 1.840 21.000 19.000 0.266 0.000 1.198 113 A HN 0.397 nan 8.150 nan 0.000 0.484 114 V N 3.347 123.418 119.914 0.261 0.000 2.409 114 V HA 0.439 4.559 4.120 -0.001 0.000 0.291 114 V C -0.548 175.590 176.094 0.073 0.000 1.020 114 V CA -0.436 61.915 62.300 0.086 0.000 0.848 114 V CB 1.539 33.373 31.823 0.018 0.000 0.990 114 V HN 0.646 nan 8.190 nan 0.000 0.430 115 V N 6.081 125.946 119.914 -0.082 0.000 2.378 115 V HA 0.466 4.585 4.120 -0.001 0.000 0.288 115 V C -0.111 175.912 176.094 -0.118 0.000 1.016 115 V CA -0.543 61.679 62.300 -0.130 0.000 0.840 115 V CB 1.558 33.154 31.823 -0.379 0.000 0.994 115 V HN 0.877 nan 8.190 nan 0.000 0.431 116 M N 7.347 126.895 119.600 -0.086 0.000 2.080 116 M HA 0.558 5.037 4.480 -0.001 0.000 0.350 116 M C -0.933 175.346 176.300 -0.034 0.000 1.173 116 M CA -0.005 55.247 55.300 -0.080 0.000 1.052 116 M CB 0.382 32.911 32.600 -0.119 0.000 1.577 116 M HN 0.523 nan 8.290 nan 0.000 0.455 117 I N 4.141 124.720 120.570 0.014 0.000 2.328 117 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 117 I C -0.151 176.016 176.117 0.083 0.000 1.012 117 I CA -0.416 60.904 61.300 0.034 0.000 1.195 117 I CB 1.166 39.186 38.000 0.033 0.000 1.350 117 I HN 0.617 nan 8.210 nan 0.000 0.464 118 S N 4.633 120.368 115.700 0.059 0.000 2.578 118 S HA 0.219 4.688 4.470 -0.001 0.000 0.283 118 S C -0.218 174.413 174.600 0.052 0.000 1.195 118 S CA -0.608 57.638 58.200 0.077 0.000 1.050 118 S CB 1.579 64.804 63.200 0.042 0.000 1.012 118 S HN 0.789 nan 8.310 nan 0.000 0.511 119 c N 4.014 122.647 118.600 0.054 0.000 2.648 119 c HA 0.462 5.032 4.570 -0.001 0.000 0.419 119 c C 0.019 174.099 174.090 -0.016 0.000 1.352 119 c CA -0.277 56.062 56.329 0.016 0.000 1.816 119 c CB -1.145 41.372 42.510 0.012 0.000 2.598 119 c HN 0.842 nan 8.230 nan 0.000 0.598 120 N N 4.267 122.945 118.700 -0.035 0.000 2.664 120 N HA 0.252 4.992 4.740 -0.001 0.000 0.268 120 N C 0.533 175.986 175.510 -0.094 0.000 1.222 120 N CA -0.439 52.557 53.050 -0.089 0.000 0.805 120 N CB 0.540 39.001 38.487 -0.043 0.000 1.399 120 N HN 0.812 nan 8.380 nan 0.000 0.547 121 R N 0.592 120.997 120.500 -0.159 0.000 2.341 121 R HA -0.052 4.287 4.340 -0.001 0.000 0.213 121 R C 0.325 176.669 176.300 0.073 0.000 1.082 121 R CA 0.910 56.974 56.100 -0.061 0.000 1.017 121 R CB 0.013 30.286 30.300 -0.045 0.000 0.860 121 R HN 0.514 nan 8.270 nan 0.000 0.473 122 H N -1.332 117.754 119.070 0.027 0.000 2.551 122 H HA 0.138 4.694 4.556 -0.000 0.000 0.266 122 H C 0.381 175.729 175.328 0.034 0.000 0.964 122 H CA 0.495 56.560 56.048 0.028 0.000 1.180 122 H CB 0.539 30.318 29.762 0.028 0.000 1.408 122 H HN -0.052 nan 8.280 nan 0.000 0.563 123 T N -0.311 114.325 114.554 0.137 0.000 2.923 123 T HA 0.247 4.597 4.350 -0.001 0.000 0.311 123 T C 0.580 175.331 174.700 0.085 0.000 1.183 123 T CA -0.643 61.522 62.100 0.108 0.000 1.020 123 T CB 1.395 70.332 68.868 0.115 0.000 1.165 123 T HN -0.001 nan 8.240 nan 0.000 0.482 124 L N 3.747 125.021 121.223 0.086 0.000 2.179 124 L HA 0.674 5.013 4.340 -0.001 0.000 0.208 124 L C 0.596 177.533 176.870 0.112 0.000 1.096 124 L CA 1.592 56.480 54.840 0.081 0.000 0.779 124 L CB -0.239 41.863 42.059 0.071 0.000 0.922 124 L HN 0.825 nan 8.230 nan 0.000 0.443 125 A N -0.974 121.938 122.820 0.152 0.000 2.518 125 A HA 0.582 4.901 4.320 -0.001 0.000 0.295 125 A C -1.575 176.162 177.584 0.256 0.000 1.052 125 A CA -0.471 51.693 52.037 0.212 0.000 0.824 125 A CB 0.643 19.882 19.000 0.398 0.000 1.325 125 A HN 0.125 nan 8.150 nan 0.000 0.394 126 D N 0.933 121.443 120.400 0.183 0.000 2.710 126 D HA 0.467 5.106 4.640 -0.001 0.000 0.276 126 D C -0.464 175.928 176.300 0.154 0.000 1.267 126 D CA 0.153 54.276 54.000 0.204 0.000 0.772 126 D CB 0.801 41.696 40.800 0.158 0.000 1.299 126 D HN 0.495 nan 8.370 nan 0.000 0.421 127 N N 0.616 119.423 118.700 0.179 0.000 2.756 127 N HA -0.238 4.502 4.740 -0.001 0.000 0.248 127 N C -0.783 174.812 175.510 0.143 0.000 1.062 127 N CA 0.442 53.575 53.050 0.139 0.000 0.696 127 N CB -1.694 36.841 38.487 0.081 0.000 0.946 127 N HN 0.396 nan 8.380 nan 0.000 0.548 128 F N 1.644 121.634 119.950 0.067 0.000 2.543 128 F HA 0.178 4.705 4.527 -0.001 0.000 0.375 128 F C 0.619 176.477 175.800 0.097 0.000 1.075 128 F CA -0.031 57.991 58.000 0.037 0.000 1.225 128 F CB 0.421 39.484 39.000 0.105 0.000 1.099 128 F HN 0.145 nan 8.300 nan 0.000 0.561 129 N N 7.464 125.837 118.700 -0.545 0.000 2.478 129 N HA 0.333 5.073 4.740 -0.001 0.000 0.291 129 N C -3.163 172.074 175.510 -0.456 0.000 1.090 129 N CA -1.897 50.901 53.050 -0.420 0.000 0.911 129 N CB 2.529 40.915 38.487 -0.169 0.000 1.546 129 N HN 0.197 nan 8.380 nan 0.000 0.500 130 P HA 0.086 nan 4.420 nan 0.000 0.275 130 P C 0.650 177.704 177.300 -0.411 0.000 1.276 130 P CA -0.264 62.512 63.100 -0.540 0.000 0.782 130 P CB 1.334 32.810 31.700 -0.372 0.000 0.851 131 V N 2.233 121.871 119.914 -0.460 0.000 2.379 131 V HA -0.007 4.112 4.120 -0.001 0.000 0.243 131 V C 1.054 176.990 176.094 -0.264 0.000 1.035 131 V CA 1.935 64.062 62.300 -0.287 0.000 1.035 131 V CB -0.359 31.328 31.823 -0.226 0.000 0.673 131 V HN 0.754 nan 8.190 nan 0.000 0.457 132 S N -1.396 114.094 115.700 -0.349 0.000 2.643 132 S HA 0.447 4.916 4.470 -0.001 0.000 0.266 132 S C -1.248 173.109 174.600 -0.405 0.000 1.130 132 S CA -0.823 57.198 58.200 -0.299 0.000 0.817 132 S CB 2.381 65.438 63.200 -0.239 0.000 1.107 132 S HN 0.343 nan 8.310 nan 0.000 0.471 133 E N 0.168 120.118 120.200 -0.416 0.000 2.241 133 E HA 0.451 4.800 4.350 -0.001 0.000 0.263 133 E C -1.552 174.693 176.600 -0.591 0.000 0.882 133 E CA -0.303 55.727 56.400 -0.618 0.000 0.769 133 E CB 1.651 30.946 29.700 -0.676 0.000 1.185 133 E HN 0.595 nan 8.360 nan 0.000 0.415 134 E N 4.364 124.086 120.200 -0.795 0.000 2.046 134 E HA 0.144 4.493 4.350 -0.001 0.000 0.279 134 E C -0.155 176.143 176.600 -0.502 0.000 0.989 134 E CA -0.220 55.785 56.400 -0.659 0.000 0.798 134 E CB 0.385 29.518 29.700 -0.946 0.000 1.086 134 E HN 0.578 nan 8.360 nan 0.000 0.399 135 R N 2.607 122.874 120.500 -0.389 0.000 2.600 135 R HA 0.351 4.690 4.340 -0.001 0.000 0.392 135 R C 0.598 176.775 176.300 -0.206 0.000 1.032 135 R CA -0.090 55.767 56.100 -0.404 0.000 1.139 135 R CB 0.433 30.398 30.300 -0.559 0.000 1.400 135 R HN 0.380 nan 8.270 nan 0.000 0.566 136 G N 0.963 109.672 108.800 -0.153 0.000 3.605 136 G HA2 0.193 4.153 3.960 -0.001 0.000 0.277 136 G HA3 0.193 4.153 3.960 -0.001 0.000 0.277 136 G C -0.408 174.452 174.900 -0.067 0.000 1.093 136 G CA -0.355 44.701 45.100 -0.073 0.000 0.821 136 G HN 0.086 nan 8.290 nan 0.000 0.532 137 K N -0.391 119.961 120.400 -0.079 0.000 2.238 137 K HA 0.389 4.708 4.320 -0.001 0.000 0.239 137 K C 1.314 177.889 176.600 -0.042 0.000 0.987 137 K CA -0.754 55.507 56.287 -0.044 0.000 0.857 137 K CB 2.493 34.984 32.500 -0.016 0.000 1.154 137 K HN -0.075 nan 8.250 nan 0.000 0.439 138 V N -1.539 118.363 119.914 -0.020 0.000 2.970 138 V HA -0.113 4.006 4.120 -0.001 0.000 0.260 138 V C 0.264 176.358 176.094 0.001 0.000 1.100 138 V CA 0.960 63.251 62.300 -0.015 0.000 1.122 138 V CB -1.305 30.514 31.823 -0.007 0.000 0.721 138 V HN 0.894 nan 8.190 nan 0.000 0.483 139 Q N -2.461 117.347 119.800 0.014 0.000 2.804 139 Q HA 0.310 4.649 4.340 -0.001 0.000 0.302 139 Q C -1.098 174.944 176.000 0.069 0.000 0.885 139 Q CA -0.366 55.463 55.803 0.044 0.000 0.759 139 Q CB 0.330 29.096 28.738 0.047 0.000 1.465 139 Q HN 0.057 nan 8.270 nan 0.000 0.432 140 D N -0.786 119.678 120.400 0.107 0.000 2.746 140 D HA -0.145 4.495 4.640 -0.001 0.000 0.236 140 D C -0.550 175.902 176.300 0.254 0.000 1.129 140 D CA 0.824 54.917 54.000 0.155 0.000 0.691 140 D CB -1.849 39.020 40.800 0.114 0.000 1.077 140 D HN 0.618 nan 8.370 nan 0.000 0.432 141 c N 0.196 118.922 118.600 0.211 0.000 2.470 141 c HA 0.783 5.352 4.570 -0.001 0.000 0.350 141 c C 0.534 174.854 174.090 0.383 0.000 1.341 141 c CA -0.368 56.053 56.329 0.154 0.000 2.440 141 c CB 0.085 42.573 42.510 -0.037 0.000 2.295 141 c HN 0.417 nan 8.230 nan 0.000 0.645 142 F N -1.959 118.021 119.950 0.050 0.000 2.829 142 F HA 0.536 5.062 4.527 -0.001 0.000 0.319 142 F C -1.935 173.870 175.800 0.008 0.000 1.153 142 F CA -1.505 56.568 58.000 0.121 0.000 0.912 142 F CB 0.321 39.377 39.000 0.094 0.000 1.292 142 F HN 0.451 nan 8.300 nan 0.000 0.447 143 Y N 2.397 122.793 120.300 0.160 0.000 2.341 143 Y HA 0.665 5.215 4.550 -0.001 0.000 0.337 143 Y C -0.397 175.481 175.900 -0.038 0.000 1.014 143 Y CA -0.949 57.097 58.100 -0.091 0.000 1.111 143 Y CB 1.827 40.297 38.460 0.016 0.000 1.194 143 Y HN 0.729 nan 8.280 nan 0.000 0.462 144 L N 4.767 125.862 121.223 -0.213 0.000 2.322 144 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 144 L C -1.633 174.864 176.870 -0.622 0.000 1.014 144 L CA -0.559 54.193 54.840 -0.147 0.000 0.815 144 L CB 0.918 42.981 42.059 0.006 0.000 1.247 144 L HN 0.571 nan 8.230 nan 0.000 0.421 145 F N 1.919 121.773 119.950 -0.159 0.000 2.588 145 F HA 0.525 5.051 4.527 -0.001 0.000 0.314 145 F C -0.109 175.542 175.800 -0.247 0.000 1.069 145 F CA -0.706 57.117 58.000 -0.295 0.000 0.931 145 F CB 2.009 40.800 39.000 -0.348 0.000 1.260 145 F HN 0.350 nan 8.300 nan 0.000 0.465 146 E N 1.897 122.041 120.200 -0.093 0.000 2.312 146 E HA 0.724 5.073 4.350 -0.001 0.000 0.267 146 E C -1.298 175.275 176.600 -0.045 0.000 0.894 146 E CA -1.077 55.277 56.400 -0.075 0.000 0.773 146 E CB 3.330 32.977 29.700 -0.089 0.000 1.241 146 E HN 0.625 nan 8.360 nan 0.000 0.432 147 M N 1.407 120.999 119.600 -0.014 0.000 2.534 147 M HA 0.292 4.772 4.480 -0.001 0.000 0.280 147 M C -2.157 174.147 176.300 0.007 0.000 1.217 147 M CA -0.648 54.659 55.300 0.011 0.000 0.893 147 M CB 2.254 34.855 32.600 0.002 0.000 1.730 147 M HN 0.363 nan 8.290 nan 0.000 0.483 148 D N 1.881 122.293 120.400 0.020 0.000 2.181 148 D HA 0.682 5.321 4.640 -0.001 0.000 0.248 148 D C -1.328 174.992 176.300 0.033 0.000 1.020 148 D CA 0.178 54.194 54.000 0.027 0.000 0.891 148 D CB 2.131 42.954 40.800 0.037 0.000 1.187 148 D HN 0.537 nan 8.370 nan 0.000 0.443 149 S N -0.530 115.189 115.700 0.032 0.000 2.560 149 S HA 0.156 4.626 4.470 -0.001 0.000 0.283 149 S C 0.746 175.362 174.600 0.027 0.000 1.141 149 S CA -0.410 57.814 58.200 0.040 0.000 0.902 149 S CB 0.918 64.142 63.200 0.041 0.000 1.104 149 S HN 0.297 nan 8.310 nan 0.000 0.454 150 S N 4.156 119.874 115.700 0.029 0.000 2.423 150 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 150 S C 1.767 176.371 174.600 0.008 0.000 1.014 150 S CA 0.817 59.026 58.200 0.015 0.000 0.965 150 S CB -0.718 62.497 63.200 0.026 0.000 0.785 150 S HN 0.711 nan 8.310 nan 0.000 0.495 151 L N 0.974 122.205 121.223 0.013 0.000 2.265 151 L HA 0.020 4.359 4.340 -0.001 0.000 0.215 151 L C 2.795 179.661 176.870 -0.006 0.000 1.117 151 L CA 1.006 55.847 54.840 0.002 0.000 0.782 151 L CB -0.648 41.416 42.059 0.008 0.000 0.914 151 L HN 0.483 nan 8.230 nan 0.000 0.441 152 A N -1.359 121.461 122.820 0.001 0.000 2.238 152 A HA 0.034 4.353 4.320 -0.001 0.000 0.208 152 A C 0.881 178.454 177.584 -0.020 0.000 1.177 152 A CA -0.146 51.888 52.037 -0.006 0.000 0.804 152 A CB -0.619 18.398 19.000 0.028 0.000 0.823 152 A HN 0.425 nan 8.150 nan 0.000 0.482 153 c N 1.046 119.635 118.600 -0.017 0.000 2.499 153 c HA 0.595 5.164 4.570 -0.001 0.000 0.386 153 c C 0.949 175.020 174.090 -0.032 0.000 1.293 153 c CA -0.505 55.811 56.329 -0.022 0.000 1.884 153 c CB -0.115 42.385 42.510 -0.017 0.000 2.509 153 c HN 0.487 nan 8.230 nan 0.000 0.566 154 S N 0.000 115.676 115.700 -0.040 0.000 2.498 154 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 154 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 154 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517