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 3fjp_1_B DATA FIRST_RESID 2 DATA SEQUENCE FKNLIWLKEV DSTQERLKEW NVSYGTALVA DRQTKXXXXX XXXXXXQEGG DATA SEQUENCE LYFSFLLNPK EFENLLQLPL VLGLSVSEAL EEITEIPFSL KWPNDVYFQE DATA SEQUENCE KKVSGVLREL SKDKLIVGIG INVNQREIPE EIKDRATTLY EITGKDWDRK DATA SEQUENCE EVLLKVLKRI SENLKKFKEK SFKEFKGKIE SKMLYLGEEV KLLGEGKITG DATA SEQUENCE KLVGLSEKGG ALILTEEGIK EILSGEFSLR RS 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.783 175.800 -0.028 0.000 0.967 2 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 2 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 3 K N -0.562 119.957 120.400 0.197 0.000 3.095 3 K HA 0.120 4.442 4.320 0.003 0.000 0.220 3 K C -0.475 176.187 176.600 0.104 0.000 1.926 3 K CA -0.379 55.975 56.287 0.113 0.000 1.367 3 K CB 0.090 32.635 32.500 0.075 0.000 2.243 3 K HN 0.396 nan 8.250 nan 0.000 0.554 4 N N 2.352 121.119 118.700 0.112 0.000 2.475 4 N HA 0.167 4.909 4.740 0.003 0.000 0.267 4 N C -1.124 174.449 175.510 0.104 0.000 1.169 4 N CA 0.216 53.325 53.050 0.098 0.000 0.947 4 N CB 0.341 38.883 38.487 0.091 0.000 1.061 4 N HN 0.119 nan 8.380 nan 0.000 0.466 5 L N 4.233 125.518 121.223 0.103 0.000 2.307 5 L HA 0.504 4.846 4.340 0.003 0.000 0.284 5 L C -0.084 176.872 176.870 0.144 0.000 1.023 5 L CA -0.764 54.147 54.840 0.119 0.000 0.810 5 L CB 1.359 43.521 42.059 0.173 0.000 1.231 5 L HN 0.418 nan 8.230 nan 0.000 0.423 6 I N 2.677 123.331 120.570 0.140 0.000 2.354 6 I HA 0.242 4.414 4.170 0.003 0.000 0.286 6 I C -1.012 175.235 176.117 0.217 0.000 1.007 6 I CA -0.257 61.143 61.300 0.166 0.000 1.167 6 I CB 1.478 39.569 38.000 0.151 0.000 1.320 6 I HN 0.560 nan 8.210 nan 0.000 0.458 7 W N 8.326 129.668 121.300 0.069 0.000 2.411 7 W HA 0.461 5.123 4.660 0.003 0.000 0.317 7 W C -1.739 174.829 176.519 0.082 0.000 1.030 7 W CA -0.609 56.780 57.345 0.073 0.000 1.239 7 W CB 1.492 30.979 29.460 0.045 0.000 1.304 7 W HN 0.214 nan 8.180 nan 0.000 0.437 8 L N 5.965 127.451 121.223 0.438 0.000 2.334 8 L HA 0.356 4.698 4.340 0.003 0.000 0.270 8 L C 1.496 178.583 176.870 0.361 0.000 1.018 8 L CA -0.464 54.574 54.840 0.330 0.000 0.811 8 L CB 1.843 44.043 42.059 0.236 0.000 1.271 8 L HN 0.414 nan 8.230 nan 0.000 0.443 9 K N 0.636 121.180 120.400 0.240 0.000 2.116 9 K HA 0.007 4.329 4.320 0.003 0.000 0.203 9 K C 0.146 176.841 176.600 0.158 0.000 1.052 9 K CA 0.822 57.227 56.287 0.196 0.000 0.952 9 K CB 0.563 33.136 32.500 0.122 0.000 0.729 9 K HN 0.530 nan 8.250 nan 0.000 0.446 10 E N 0.490 120.764 120.200 0.122 0.000 2.354 10 E HA 0.243 4.595 4.350 0.003 0.000 0.283 10 E C -1.707 174.919 176.600 0.044 0.000 0.938 10 E CA -0.668 55.773 56.400 0.067 0.000 0.777 10 E CB 2.084 31.812 29.700 0.047 0.000 1.222 10 E HN -0.013 nan 8.360 nan 0.000 0.423 11 V N 0.743 120.652 119.914 -0.008 0.000 3.181 11 V HA 0.496 4.618 4.120 0.003 0.000 0.308 11 V C 0.415 176.455 176.094 -0.090 0.000 1.214 11 V CA -0.176 62.096 62.300 -0.046 0.000 1.053 11 V CB 1.562 33.346 31.823 -0.065 0.000 1.069 11 V HN 0.837 nan 8.190 nan 0.000 0.441 12 D N 2.325 122.660 120.400 -0.108 0.000 2.095 12 D HA 0.030 4.672 4.640 0.003 0.000 0.192 12 D C 0.930 177.143 176.300 -0.145 0.000 0.990 12 D CA 2.058 55.986 54.000 -0.120 0.000 0.836 12 D CB -0.372 40.354 40.800 -0.124 0.000 0.979 12 D HN 1.375 nan 8.370 nan 0.000 0.447 13 S N -2.748 112.858 115.700 -0.156 0.000 2.537 13 S HA 0.426 4.898 4.470 0.003 0.000 0.271 13 S C 0.695 175.203 174.600 -0.154 0.000 1.148 13 S CA -0.170 57.933 58.200 -0.161 0.000 0.868 13 S CB 1.296 64.405 63.200 -0.153 0.000 1.115 13 S HN 0.303 nan 8.310 nan 0.000 0.461 14 T N -0.076 114.402 114.554 -0.127 0.000 2.867 14 T HA -0.118 4.234 4.350 0.003 0.000 0.268 14 T C 1.560 176.189 174.700 -0.119 0.000 1.057 14 T CA 1.137 63.178 62.100 -0.098 0.000 1.136 14 T CB -0.483 68.354 68.868 -0.051 0.000 0.874 14 T HN 0.553 nan 8.240 nan 0.000 0.466 15 Q N 0.941 120.660 119.800 -0.136 0.000 2.002 15 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 15 Q C 2.430 178.346 176.000 -0.140 0.000 0.988 15 Q CA 1.884 57.605 55.803 -0.137 0.000 0.843 15 Q CB -0.663 27.991 28.738 -0.140 0.000 0.908 15 Q HN 0.516 nan 8.270 nan 0.000 0.420 16 E N 0.829 120.935 120.200 -0.156 0.000 2.065 16 E HA -0.191 4.161 4.350 0.003 0.000 0.201 16 E C 1.918 178.368 176.600 -0.250 0.000 1.016 16 E CA 1.382 57.673 56.400 -0.181 0.000 0.818 16 E CB -0.062 29.528 29.700 -0.182 0.000 0.749 16 E HN 0.198 nan 8.360 nan 0.000 0.453 17 R N -0.434 119.879 120.500 -0.310 0.000 2.120 17 R HA -0.116 4.226 4.340 0.003 0.000 0.234 17 R C 2.062 178.199 176.300 -0.271 0.000 1.123 17 R CA 0.693 56.498 56.100 -0.491 0.000 0.975 17 R CB -0.609 29.404 30.300 -0.478 0.000 0.866 17 R HN 0.214 nan 8.270 nan 0.000 0.446 18 L N 1.226 122.378 121.223 -0.120 0.000 2.552 18 L HA 0.017 4.359 4.340 0.003 0.000 0.227 18 L C 1.898 178.754 176.870 -0.023 0.000 1.146 18 L CA 1.313 56.143 54.840 -0.016 0.000 0.858 18 L CB -0.248 41.816 42.059 0.008 0.000 0.969 18 L HN 0.044 nan 8.230 nan 0.000 0.451 19 K N -0.728 119.624 120.400 -0.080 0.000 2.021 19 K HA -0.107 4.215 4.320 0.003 0.000 0.205 19 K C 1.866 178.438 176.600 -0.047 0.000 1.047 19 K CA 1.141 57.391 56.287 -0.061 0.000 0.943 19 K CB 0.158 32.607 32.500 -0.084 0.000 0.725 19 K HN 0.147 nan 8.250 nan 0.000 0.439 20 E N -0.225 119.905 120.200 -0.117 0.000 2.021 20 E HA -0.081 4.271 4.350 0.003 0.000 0.189 20 E C -0.135 176.540 176.600 0.125 0.000 0.980 20 E CA 0.731 57.087 56.400 -0.073 0.000 0.803 20 E CB 0.044 29.594 29.700 -0.249 0.000 0.766 20 E HN 0.166 nan 8.360 nan 0.000 0.449 21 W N 2.721 124.022 121.300 0.001 0.000 2.485 21 W HA 0.202 4.864 4.660 0.003 0.000 0.315 21 W C -0.412 176.109 176.519 0.003 0.000 1.304 21 W CA -1.031 56.317 57.345 0.005 0.000 1.345 21 W CB -1.192 28.274 29.460 0.010 0.000 1.368 21 W HN 0.008 nan 8.180 nan 0.000 0.497 22 N N 1.670 120.498 118.700 0.212 0.000 2.434 22 N HA 0.194 4.936 4.740 0.003 0.000 0.268 22 N C -0.202 175.362 175.510 0.090 0.000 1.256 22 N CA 0.198 53.313 53.050 0.108 0.000 0.914 22 N CB 0.756 39.279 38.487 0.060 0.000 1.088 22 N HN 0.006 nan 8.380 nan 0.000 0.478 23 V N 0.595 120.551 119.914 0.070 0.000 3.158 23 V HA 0.619 4.741 4.120 0.003 0.000 0.315 23 V C -0.065 176.015 176.094 -0.023 0.000 1.148 23 V CA -0.866 61.469 62.300 0.058 0.000 1.042 23 V CB 2.042 33.937 31.823 0.119 0.000 1.101 23 V HN 0.712 nan 8.190 nan 0.000 0.448 24 S N -0.722 114.965 115.700 -0.022 0.000 2.566 24 S HA 0.756 5.228 4.470 0.003 0.000 0.298 24 S C -0.949 173.643 174.600 -0.014 0.000 1.083 24 S CA -0.686 57.435 58.200 -0.132 0.000 0.978 24 S CB 1.120 64.278 63.200 -0.071 0.000 1.073 24 S HN 0.410 nan 8.310 nan 0.000 0.491 25 Y N 1.025 121.395 120.300 0.116 0.000 2.648 25 Y HA 0.322 4.873 4.550 0.001 0.000 0.353 25 Y C 2.113 178.067 175.900 0.089 0.000 1.271 25 Y CA 1.229 59.399 58.100 0.117 0.000 1.483 25 Y CB -0.630 37.866 38.460 0.059 0.000 1.359 25 Y HN 1.289 nan 8.280 nan 0.000 0.669 26 G N -0.271 108.657 108.800 0.214 0.000 2.257 26 G HA2 -0.308 3.654 3.960 0.003 0.000 0.267 26 G HA3 -0.308 3.654 3.960 0.003 0.000 0.267 26 G C 0.241 175.349 174.900 0.347 0.000 0.984 26 G CA 0.546 45.728 45.100 0.137 0.000 0.626 26 G HN 0.729 nan 8.290 nan 0.000 0.540 27 T N 1.177 115.937 114.554 0.344 0.000 2.837 27 T HA 0.685 5.037 4.350 0.003 0.000 0.285 27 T C 0.254 175.128 174.700 0.290 0.000 0.984 27 T CA 0.489 62.749 62.100 0.266 0.000 1.049 27 T CB 1.774 70.753 68.868 0.186 0.000 0.947 27 T HN 1.307 nan 8.240 nan 0.000 0.472 28 A N 3.335 126.245 122.820 0.150 0.000 2.318 28 A HA 0.737 5.059 4.320 0.003 0.000 0.324 28 A C -0.661 176.967 177.584 0.074 0.000 1.170 28 A CA -0.718 51.363 52.037 0.074 0.000 0.810 28 A CB 0.678 19.573 19.000 -0.175 0.000 1.198 28 A HN 0.861 nan 8.150 nan 0.000 0.484 29 L N 4.192 125.483 121.223 0.114 0.000 2.262 29 L HA 0.609 4.951 4.340 0.003 0.000 0.288 29 L C -1.018 175.866 176.870 0.022 0.000 1.035 29 L CA -0.367 54.527 54.840 0.089 0.000 0.820 29 L CB 1.009 43.147 42.059 0.132 0.000 1.204 29 L HN 0.478 nan 8.230 nan 0.000 0.424 30 V N 3.905 123.746 119.914 -0.122 0.000 2.732 30 V HA 0.918 5.039 4.120 0.003 0.000 0.310 30 V C 0.041 175.958 176.094 -0.295 0.000 1.053 30 V CA -0.443 61.632 62.300 -0.375 0.000 0.957 30 V CB 1.557 32.745 31.823 -1.059 0.000 1.018 30 V HN 0.854 nan 8.190 nan 0.000 0.452 31 A N 1.109 123.810 122.820 -0.198 0.000 2.520 31 A HA 0.627 4.949 4.320 0.003 0.000 0.298 31 A C 0.022 177.732 177.584 0.209 0.000 1.051 31 A CA -0.454 51.607 52.037 0.040 0.000 0.690 31 A CB 1.522 20.564 19.000 0.070 0.000 1.281 31 A HN 0.716 nan 8.150 nan 0.000 0.402 32 D N 0.255 120.852 120.400 0.329 0.000 2.224 32 D HA 0.043 4.685 4.640 0.003 0.000 0.205 32 D C 0.649 177.138 176.300 0.315 0.000 0.965 32 D CA 1.348 55.566 54.000 0.363 0.000 0.852 32 D CB 0.288 41.277 40.800 0.314 0.000 0.947 32 D HN 0.520 nan 8.370 nan 0.000 0.494 33 R N -0.440 120.166 120.500 0.176 0.000 2.680 33 R HA 0.273 4.615 4.340 0.003 0.000 0.269 33 R C -1.370 174.836 176.300 -0.156 0.000 1.026 33 R CA -0.533 55.570 56.100 0.005 0.000 0.889 33 R CB 1.763 32.082 30.300 0.031 0.000 1.241 33 R HN -0.141 nan 8.270 nan 0.000 0.463 34 Q N 0.483 120.077 119.800 -0.345 0.000 2.365 34 Q HA 0.257 4.599 4.340 0.003 0.000 0.269 34 Q C 0.230 176.105 176.000 -0.208 0.000 1.061 34 Q CA -0.558 55.066 55.803 -0.298 0.000 0.816 34 Q CB 2.599 31.073 28.738 -0.439 0.000 1.325 34 Q HN 0.827 nan 8.270 nan 0.000 0.446 35 T N -1.531 112.937 114.554 -0.143 0.000 3.044 35 T HA 0.152 4.504 4.350 0.003 0.000 0.255 35 T C 0.479 175.119 174.700 -0.100 0.000 1.073 35 T CA 0.522 62.560 62.100 -0.102 0.000 1.125 35 T CB 0.534 69.359 68.868 -0.072 0.000 0.908 35 T HN 0.459 nan 8.240 nan 0.000 0.480 49 E N 0.932 121.168 120.200 0.060 0.000 2.354 49 E HA 0.461 4.812 4.350 0.003 0.000 0.269 49 E C 0.816 177.458 176.600 0.071 0.000 1.036 49 E CA 1.596 58.043 56.400 0.078 0.000 0.876 49 E CB 0.633 30.363 29.700 0.050 0.000 1.009 49 E HN 0.571 nan 8.360 nan 0.000 0.416 50 G N 1.867 110.725 108.800 0.096 0.000 2.255 50 G HA2 -0.142 3.820 3.960 0.003 0.000 0.196 50 G HA3 -0.142 3.820 3.960 0.003 0.000 0.196 50 G C 0.591 175.528 174.900 0.062 0.000 0.998 50 G CA -0.256 44.884 45.100 0.066 0.000 0.656 50 G HN 0.812 nan 8.290 nan 0.000 0.490 51 G N -0.300 108.563 108.800 0.105 0.000 2.572 51 G HA2 0.660 4.622 3.960 0.003 0.000 0.261 51 G HA3 0.660 4.622 3.960 0.003 0.000 0.261 51 G C -0.577 174.156 174.900 -0.278 0.000 1.197 51 G CA 0.111 45.171 45.100 -0.067 0.000 0.870 51 G HN 1.153 nan 8.290 nan 0.000 0.548 52 L N 0.365 121.144 121.223 -0.740 0.000 2.385 52 L HA 0.750 5.092 4.340 0.003 0.000 0.273 52 L C -1.740 174.565 176.870 -0.940 0.000 0.990 52 L CA -1.094 53.424 54.840 -0.536 0.000 0.821 52 L CB 1.576 43.532 42.059 -0.171 0.000 1.279 52 L HN 0.516 nan 8.230 nan 0.000 0.412 53 Y N 5.520 125.824 120.300 0.007 0.000 2.421 53 Y HA 0.724 5.276 4.550 0.003 0.000 0.339 53 Y C -0.799 175.097 175.900 -0.008 0.000 0.996 53 Y CA -0.852 57.200 58.100 -0.080 0.000 1.046 53 Y CB 1.830 40.231 38.460 -0.099 0.000 1.226 53 Y HN 0.538 nan 8.280 nan 0.000 0.445 54 F N -1.122 118.782 119.950 -0.076 0.000 2.628 54 F HA 0.874 5.402 4.527 0.003 0.000 0.309 54 F C -1.008 174.720 175.800 -0.120 0.000 1.108 54 F CA -1.120 56.804 58.000 -0.126 0.000 0.971 54 F CB 1.401 40.286 39.000 -0.191 0.000 1.279 54 F HN 0.261 nan 8.300 nan 0.000 0.441 55 S N 1.952 117.671 115.700 0.031 0.000 2.648 55 S HA 0.915 5.386 4.470 0.003 0.000 0.305 55 S C -1.251 173.404 174.600 0.092 0.000 1.094 55 S CA -0.614 57.520 58.200 -0.111 0.000 0.983 55 S CB 1.929 65.054 63.200 -0.126 0.000 1.101 55 S HN 0.790 nan 8.310 nan 0.000 0.514 56 F N -1.029 118.965 119.950 0.073 0.000 2.741 56 F HA 0.684 5.212 4.527 0.003 0.000 0.313 56 F C -2.095 173.821 175.800 0.193 0.000 1.153 56 F CA -1.408 56.683 58.000 0.152 0.000 0.931 56 F CB 0.587 39.686 39.000 0.164 0.000 1.335 56 F HN 0.341 nan 8.300 nan 0.000 0.460 57 L N 2.804 124.409 121.223 0.637 0.000 2.317 57 L HA 0.642 4.984 4.340 0.003 0.000 0.281 57 L C -0.746 176.536 176.870 0.686 0.000 1.024 57 L CA -0.841 54.315 54.840 0.527 0.000 0.810 57 L CB 1.778 44.099 42.059 0.436 0.000 1.240 57 L HN 0.589 nan 8.230 nan 0.000 0.427 58 L N 2.186 123.699 121.223 0.484 0.000 2.341 58 L HA 0.400 4.741 4.340 0.003 0.000 0.267 58 L C -0.133 176.904 176.870 0.279 0.000 1.009 58 L CA -0.871 54.173 54.840 0.340 0.000 0.819 58 L CB 2.171 44.413 42.059 0.305 0.000 1.323 58 L HN 0.527 nan 8.230 nan 0.000 0.425 59 N N 3.449 122.165 118.700 0.026 0.000 2.400 59 N HA 0.088 4.830 4.740 0.003 0.000 0.267 59 N C -1.706 173.902 175.510 0.163 0.000 1.208 59 N CA -1.695 51.384 53.050 0.050 0.000 0.951 59 N CB 0.897 39.285 38.487 -0.165 0.000 1.227 59 N HN 0.248 nan 8.380 nan 0.000 0.488 60 P HA -0.253 nan 4.420 nan 0.000 0.216 60 P C 0.953 178.311 177.300 0.097 0.000 1.157 60 P CA 1.441 64.638 63.100 0.163 0.000 0.880 60 P CB 0.324 32.098 31.700 0.123 0.000 0.791 61 K N 0.770 121.193 120.400 0.039 0.000 2.015 61 K HA -0.211 4.111 4.320 0.003 0.000 0.220 61 K C 2.011 178.547 176.600 -0.108 0.000 1.055 61 K CA 2.154 58.428 56.287 -0.023 0.000 0.951 61 K CB -1.390 31.090 32.500 -0.033 0.000 0.725 61 K HN 0.507 nan 8.250 nan 0.000 0.449 62 E N -0.209 119.846 120.200 -0.241 0.000 2.396 62 E HA -0.131 4.221 4.350 0.003 0.000 0.200 62 E C -0.200 175.902 176.600 -0.831 0.000 1.023 62 E CA 0.638 56.704 56.400 -0.558 0.000 0.857 62 E CB -0.260 28.997 29.700 -0.739 0.000 0.775 62 E HN 0.173 nan 8.360 nan 0.000 0.525 63 F N 0.937 120.904 119.950 0.028 0.000 2.686 63 F HA 0.342 4.871 4.527 0.003 0.000 0.365 63 F C 0.493 176.333 175.800 0.067 0.000 1.196 63 F CA -0.789 57.263 58.000 0.086 0.000 1.198 63 F CB 1.291 40.369 39.000 0.130 0.000 1.454 63 F HN -0.135 nan 8.300 nan 0.000 0.539 64 E N -0.061 120.237 120.200 0.164 0.000 2.473 64 E HA 0.027 4.379 4.350 0.003 0.000 0.204 64 E C 0.347 177.009 176.600 0.104 0.000 0.994 64 E CA -0.022 56.441 56.400 0.104 0.000 0.945 64 E CB 0.445 30.172 29.700 0.046 0.000 0.990 64 E HN 0.193 nan 8.360 nan 0.000 0.493 65 N N 1.749 120.539 118.700 0.149 0.000 2.500 65 N HA 0.081 4.823 4.740 0.003 0.000 0.236 65 N C 0.385 175.951 175.510 0.094 0.000 1.022 65 N CA -0.003 53.113 53.050 0.111 0.000 0.935 65 N CB 0.712 39.272 38.487 0.121 0.000 1.147 65 N HN 0.112 nan 8.380 nan 0.000 0.512 66 L N 2.947 124.195 121.223 0.040 0.000 2.650 66 L HA -0.003 4.339 4.340 0.003 0.000 0.235 66 L C 1.546 178.378 176.870 -0.063 0.000 1.149 66 L CA 0.207 55.046 54.840 -0.003 0.000 0.887 66 L CB -0.030 42.022 42.059 -0.012 0.000 1.021 66 L HN 0.456 nan 8.230 nan 0.000 0.441 67 L N -1.032 120.149 121.223 -0.069 0.000 2.362 67 L HA 0.014 4.356 4.340 0.003 0.000 0.204 67 L C 2.303 179.064 176.870 -0.182 0.000 1.060 67 L CA 1.277 56.040 54.840 -0.128 0.000 0.827 67 L CB -0.033 41.983 42.059 -0.073 0.000 1.027 67 L HN 0.125 nan 8.230 nan 0.000 0.474 68 Q N -0.638 119.042 119.800 -0.200 0.000 2.187 68 Q HA -0.096 4.246 4.340 0.003 0.000 0.199 68 Q C 2.041 177.882 176.000 -0.266 0.000 0.957 68 Q CA 1.174 56.767 55.803 -0.349 0.000 0.857 68 Q CB -0.228 28.222 28.738 -0.481 0.000 0.929 68 Q HN 0.421 nan 8.270 nan 0.000 0.453 69 L N 2.024 123.150 121.223 -0.160 0.000 1.963 69 L HA -0.162 4.180 4.340 0.003 0.000 0.220 69 L C -0.926 175.810 176.870 -0.223 0.000 1.076 69 L CA 2.305 57.028 54.840 -0.195 0.000 0.772 69 L CB -1.373 40.628 42.059 -0.095 0.000 0.892 69 L HN 0.032 nan 8.230 nan 0.000 0.435 70 P HA -0.169 nan 4.420 nan 0.000 0.216 70 P C 2.217 179.420 177.300 -0.163 0.000 1.150 70 P CA 1.549 64.542 63.100 -0.178 0.000 0.837 70 P CB -0.099 31.485 31.700 -0.193 0.000 0.786 71 L N -1.317 119.817 121.223 -0.149 0.000 2.042 71 L HA -0.163 4.179 4.340 0.003 0.000 0.210 71 L C 2.305 179.121 176.870 -0.090 0.000 1.076 71 L CA 1.427 56.230 54.840 -0.062 0.000 0.749 71 L CB -0.982 41.118 42.059 0.068 0.000 0.893 71 L HN -0.104 nan 8.230 nan 0.000 0.432 72 V N -0.246 119.541 119.914 -0.211 0.000 2.453 72 V HA -0.219 3.903 4.120 0.003 0.000 0.247 72 V C 2.327 178.250 176.094 -0.284 0.000 1.048 72 V CA 1.202 63.263 62.300 -0.400 0.000 1.049 72 V CB -0.223 31.149 31.823 -0.752 0.000 0.672 72 V HN 0.315 nan 8.190 nan 0.000 0.457 73 L N 0.488 121.587 121.223 -0.205 0.000 1.994 73 L HA -0.086 4.256 4.340 0.003 0.000 0.208 73 L C 2.738 179.553 176.870 -0.092 0.000 1.071 73 L CA 1.949 56.721 54.840 -0.114 0.000 0.745 73 L CB -1.362 40.647 42.059 -0.085 0.000 0.892 73 L HN 0.446 nan 8.230 nan 0.000 0.431 74 G N 0.398 109.140 108.800 -0.097 0.000 2.476 74 G HA2 -0.332 3.630 3.960 0.003 0.000 0.218 74 G HA3 -0.332 3.630 3.960 0.003 0.000 0.218 74 G C 1.585 176.456 174.900 -0.049 0.000 1.164 74 G CA 1.133 46.192 45.100 -0.068 0.000 0.768 74 G HN 0.241 nan 8.290 nan 0.000 0.560 75 L N 1.412 122.603 121.223 -0.054 0.000 2.013 75 L HA -0.121 4.221 4.340 0.003 0.000 0.212 75 L C 2.972 179.823 176.870 -0.032 0.000 1.073 75 L CA 2.744 57.566 54.840 -0.030 0.000 0.753 75 L CB -0.808 41.220 42.059 -0.051 0.000 0.890 75 L HN 0.228 nan 8.230 nan 0.000 0.432 76 S N -0.999 114.664 115.700 -0.061 0.000 2.353 76 S HA -0.194 4.278 4.470 0.003 0.000 0.222 76 S C 1.995 176.576 174.600 -0.033 0.000 1.035 76 S CA 1.517 59.696 58.200 -0.035 0.000 1.025 76 S CB -0.824 62.356 63.200 -0.034 0.000 0.902 76 S HN 0.361 nan 8.310 nan 0.000 0.440 77 V N 2.637 122.522 119.914 -0.049 0.000 2.287 77 V HA -0.214 3.908 4.120 0.003 0.000 0.248 77 V C 2.863 178.879 176.094 -0.131 0.000 1.053 77 V CA 2.090 64.339 62.300 -0.085 0.000 1.027 77 V CB -1.213 30.547 31.823 -0.105 0.000 0.646 77 V HN 0.739 nan 8.190 nan 0.000 0.447 78 S N -0.417 115.229 115.700 -0.091 0.000 2.382 78 S HA -0.246 4.226 4.470 0.003 0.000 0.228 78 S C 1.798 176.406 174.600 0.015 0.000 1.027 78 S CA 1.730 59.894 58.200 -0.060 0.000 0.991 78 S CB -0.420 62.816 63.200 0.061 0.000 0.823 78 S HN 0.706 nan 8.310 nan 0.000 0.469 79 E N 1.743 121.952 120.200 0.015 0.000 2.017 79 E HA -0.038 4.314 4.350 0.003 0.000 0.193 79 E C 2.565 179.172 176.600 0.011 0.000 0.997 79 E CA 1.147 57.568 56.400 0.034 0.000 0.804 79 E CB -0.559 29.162 29.700 0.035 0.000 0.757 79 E HN 0.678 nan 8.360 nan 0.000 0.448 80 A N 1.109 123.915 122.820 -0.024 0.000 1.903 80 A HA -0.232 4.090 4.320 0.003 0.000 0.219 80 A C 2.216 179.749 177.584 -0.085 0.000 1.191 80 A CA 1.505 53.514 52.037 -0.048 0.000 0.638 80 A CB -0.838 18.126 19.000 -0.059 0.000 0.823 80 A HN 0.170 nan 8.150 nan 0.000 0.451 81 L N -1.238 119.894 121.223 -0.151 0.000 2.109 81 L HA -0.157 4.185 4.340 0.003 0.000 0.207 81 L C 2.658 179.535 176.870 0.011 0.000 1.086 81 L CA 1.647 56.343 54.840 -0.239 0.000 0.760 81 L CB -0.516 41.144 42.059 -0.665 0.000 0.910 81 L HN 0.622 nan 8.230 nan 0.000 0.437 82 E N 0.645 120.954 120.200 0.183 0.000 2.110 82 E HA -0.299 4.053 4.350 0.003 0.000 0.193 82 E C 2.048 178.691 176.600 0.072 0.000 0.988 82 E CA 1.434 57.969 56.400 0.225 0.000 0.804 82 E CB 0.123 29.952 29.700 0.215 0.000 0.745 82 E HN 0.499 nan 8.360 nan 0.000 0.458 83 E N 0.299 120.516 120.200 0.030 0.000 2.107 83 E HA -0.154 4.198 4.350 0.003 0.000 0.191 83 E C 2.005 178.595 176.600 -0.016 0.000 0.982 83 E CA 1.130 57.538 56.400 0.013 0.000 0.809 83 E CB -0.074 29.633 29.700 0.012 0.000 0.756 83 E HN 0.382 nan 8.360 nan 0.000 0.459 84 I N 0.748 121.266 120.570 -0.087 0.000 2.353 84 I HA -0.155 4.017 4.170 0.003 0.000 0.248 84 I C 2.284 178.235 176.117 -0.277 0.000 1.119 84 I CA 1.599 62.795 61.300 -0.172 0.000 1.417 84 I CB -0.137 37.675 38.000 -0.313 0.000 1.078 84 I HN 0.284 nan 8.210 nan 0.000 0.421 85 T N -3.843 110.551 114.554 -0.267 0.000 3.010 85 T HA 0.182 4.534 4.350 0.003 0.000 0.257 85 T C 0.723 175.424 174.700 0.003 0.000 1.020 85 T CA -0.144 61.810 62.100 -0.244 0.000 0.938 85 T CB 0.146 68.835 68.868 -0.298 0.000 1.049 85 T HN 0.366 nan 8.240 nan 0.000 0.522 86 E N 0.719 120.930 120.200 0.019 0.000 3.370 86 E HA -0.156 4.196 4.350 0.003 0.000 0.291 86 E C -0.363 176.238 176.600 0.002 0.000 0.916 86 E CA 0.592 57.011 56.400 0.032 0.000 0.981 86 E CB -1.660 28.072 29.700 0.053 0.000 1.498 86 E HN 0.628 nan 8.360 nan 0.000 0.452 87 I N 1.321 121.871 120.570 -0.034 0.000 2.354 87 I HA 0.300 4.472 4.170 0.003 0.000 0.292 87 I C -2.257 173.694 176.117 -0.277 0.000 0.989 87 I CA -2.202 58.992 61.300 -0.177 0.000 1.188 87 I CB 1.344 39.140 38.000 -0.339 0.000 1.342 87 I HN -0.240 nan 8.210 nan 0.000 0.457 88 P HA 0.398 nan 4.420 nan 0.000 0.281 88 P C -1.210 175.917 177.300 -0.288 0.000 1.249 88 P CA -0.217 62.815 63.100 -0.114 0.000 0.810 88 P CB 0.637 32.317 31.700 -0.033 0.000 1.008 89 F N -0.048 119.962 119.950 0.101 0.000 2.561 89 F HA 0.368 4.897 4.527 0.004 0.000 0.313 89 F C 0.803 176.642 175.800 0.066 0.000 1.126 89 F CA -0.380 57.690 58.000 0.117 0.000 0.918 89 F CB 1.866 40.916 39.000 0.083 0.000 1.199 89 F HN 0.233 nan 8.300 nan 0.000 0.444 90 S N 3.643 119.482 115.700 0.232 0.000 2.738 90 S HA 0.816 5.288 4.470 0.003 0.000 0.284 90 S C -0.951 173.727 174.600 0.130 0.000 1.146 90 S CA -0.680 57.585 58.200 0.108 0.000 0.997 90 S CB 1.281 64.477 63.200 -0.007 0.000 1.081 90 S HN 0.592 nan 8.310 nan 0.000 0.553 91 L N 1.004 122.256 121.223 0.047 0.000 2.341 91 L HA 0.540 4.882 4.340 0.003 0.000 0.278 91 L C -0.307 176.539 176.870 -0.040 0.000 1.005 91 L CA -0.671 54.197 54.840 0.045 0.000 0.818 91 L CB 1.975 44.068 42.059 0.058 0.000 1.259 91 L HN 0.805 nan 8.230 nan 0.000 0.418 92 K N 3.217 123.575 120.400 -0.070 0.000 2.281 92 K HA 0.160 4.482 4.320 0.003 0.000 0.272 92 K C -0.783 175.836 176.600 0.032 0.000 1.048 92 K CA -0.540 55.649 56.287 -0.164 0.000 0.898 92 K CB 0.797 32.976 32.500 -0.535 0.000 1.128 92 K HN 0.474 nan 8.250 nan 0.000 0.460 93 W N 7.741 129.007 121.300 -0.057 0.000 2.295 93 W HA 0.099 4.761 4.660 0.004 0.000 0.335 93 W C -1.908 174.619 176.519 0.013 0.000 1.351 93 W CA -1.312 56.030 57.345 -0.006 0.000 1.273 93 W CB 0.993 30.459 29.460 0.010 0.000 1.214 93 W HN 0.579 nan 8.180 nan 0.000 0.563 94 P HA 0.109 nan 4.420 nan 0.000 0.274 94 P C -0.519 176.506 177.300 -0.457 0.000 1.352 94 P CA 0.452 62.901 63.100 -1.085 0.000 0.947 94 P CB 0.482 31.258 31.700 -1.540 0.000 1.437 95 N N -1.917 116.642 118.700 -0.236 0.000 2.002 95 N HA 0.068 4.810 4.740 0.003 0.000 0.222 95 N C -0.865 174.608 175.510 -0.062 0.000 1.396 95 N CA -0.153 52.801 53.050 -0.158 0.000 0.725 95 N CB -0.258 38.117 38.487 -0.186 0.000 1.183 95 N HN -0.200 nan 8.380 nan 0.000 0.540 96 D N 0.088 120.496 120.400 0.013 0.000 2.423 96 D HA 0.495 5.137 4.640 0.003 0.000 0.235 96 D C -0.633 175.775 176.300 0.179 0.000 1.011 96 D CA -0.475 53.597 54.000 0.121 0.000 0.963 96 D CB 2.966 43.948 40.800 0.303 0.000 1.349 96 D HN -0.150 nan 8.370 nan 0.000 0.508 97 V N 1.754 121.779 119.914 0.185 0.000 2.384 97 V HA 0.331 4.453 4.120 0.003 0.000 0.287 97 V C -0.995 175.276 176.094 0.295 0.000 1.020 97 V CA -0.620 61.791 62.300 0.186 0.000 0.850 97 V CB 0.737 32.559 31.823 -0.002 0.000 0.987 97 V HN 0.391 nan 8.190 nan 0.000 0.436 98 Y N 3.493 123.868 120.300 0.124 0.000 2.509 98 Y HA 0.618 5.170 4.550 0.003 0.000 0.341 98 Y C -0.483 175.616 175.900 0.331 0.000 1.038 98 Y CA -1.483 56.717 58.100 0.167 0.000 1.089 98 Y CB 2.045 40.536 38.460 0.051 0.000 1.241 98 Y HN 0.615 nan 8.280 nan 0.000 0.468 99 F N 3.783 123.875 119.950 0.238 0.000 2.375 99 F HA 0.399 4.928 4.527 0.003 0.000 0.361 99 F C 0.250 176.108 175.800 0.096 0.000 1.117 99 F CA -0.540 57.528 58.000 0.114 0.000 1.037 99 F CB 0.189 39.213 39.000 0.040 0.000 1.192 99 F HN 0.825 nan 8.300 nan 0.000 0.452 100 Q N 2.143 121.634 119.800 -0.515 0.000 1.802 100 Q HA -0.299 4.043 4.340 0.003 0.000 0.387 100 Q C 0.526 176.536 176.000 0.017 0.000 0.822 100 Q CA 1.887 57.487 55.803 -0.338 0.000 0.840 100 Q CB -0.703 27.756 28.738 -0.465 0.000 3.553 100 Q HN 0.686 nan 8.270 nan 0.000 0.735 101 E N 1.420 121.676 120.200 0.093 0.000 2.476 101 E HA 0.088 4.439 4.350 0.003 0.000 0.191 101 E C -0.457 176.357 176.600 0.357 0.000 1.064 101 E CA 0.522 57.077 56.400 0.258 0.000 0.866 101 E CB 0.234 30.048 29.700 0.189 0.000 0.952 101 E HN 0.171 nan 8.360 nan 0.000 0.492 102 K N 1.199 121.723 120.400 0.207 0.000 2.270 102 K HA 0.264 4.586 4.320 0.003 0.000 0.255 102 K C -0.158 176.130 176.600 -0.519 0.000 0.936 102 K CA -0.622 55.640 56.287 -0.042 0.000 0.809 102 K CB 2.293 34.825 32.500 0.053 0.000 1.131 102 K HN -0.191 nan 8.250 nan 0.000 0.427 103 K N 2.284 122.119 120.400 -0.941 0.000 2.339 103 K HA 0.075 4.397 4.320 0.003 0.000 0.286 103 K C 0.299 176.676 176.600 -0.372 0.000 1.050 103 K CA -0.159 55.470 56.287 -1.096 0.000 0.956 103 K CB 1.043 33.059 32.500 -0.806 0.000 0.990 103 K HN 0.435 nan 8.250 nan 0.000 0.475 104 V N 2.321 122.099 119.914 -0.227 0.000 3.431 104 V HA 0.143 4.265 4.120 0.003 0.000 0.253 104 V C -0.269 175.742 176.094 -0.138 0.000 1.184 104 V CA 0.853 63.088 62.300 -0.110 0.000 1.104 104 V CB 0.748 32.550 31.823 -0.036 0.000 0.799 104 V HN 0.793 nan 8.190 nan 0.000 0.462 105 S N -1.339 114.281 115.700 -0.134 0.000 2.537 105 S HA 0.745 5.217 4.470 0.003 0.000 0.270 105 S C -0.512 174.037 174.600 -0.084 0.000 1.142 105 S CA 0.079 58.200 58.200 -0.132 0.000 0.870 105 S CB 1.622 64.718 63.200 -0.173 0.000 1.112 105 S HN 0.702 nan 8.310 nan 0.000 0.466 106 G N 1.467 110.207 108.800 -0.101 0.000 2.638 106 G HA2 0.639 4.601 3.960 0.003 0.000 0.302 106 G HA3 0.639 4.601 3.960 0.003 0.000 0.302 106 G C -1.716 173.104 174.900 -0.132 0.000 1.365 106 G CA -0.461 44.594 45.100 -0.077 0.000 0.987 106 G HN 0.808 nan 8.290 nan 0.000 0.495 107 V N 2.312 122.149 119.914 -0.128 0.000 2.495 107 V HA 0.615 4.737 4.120 0.003 0.000 0.298 107 V C -0.080 175.913 176.094 -0.168 0.000 1.031 107 V CA -0.568 61.629 62.300 -0.172 0.000 0.871 107 V CB 1.344 33.073 31.823 -0.157 0.000 0.988 107 V HN 0.628 nan 8.190 nan 0.000 0.432 108 L N 5.222 126.325 121.223 -0.200 0.000 2.301 108 L HA 0.870 5.212 4.340 0.003 0.000 0.264 108 L C -0.441 176.308 176.870 -0.201 0.000 1.016 108 L CA -0.931 53.800 54.840 -0.182 0.000 0.821 108 L CB 2.242 44.197 42.059 -0.173 0.000 1.346 108 L HN 0.684 nan 8.230 nan 0.000 0.429 109 R N 0.852 121.254 120.500 -0.163 0.000 2.561 109 R HA 0.580 4.922 4.340 0.003 0.000 0.266 109 R C -1.756 174.478 176.300 -0.109 0.000 1.091 109 R CA -0.689 55.322 56.100 -0.149 0.000 0.927 109 R CB 1.715 31.935 30.300 -0.134 0.000 1.240 109 R HN 0.744 nan 8.270 nan 0.000 0.449 110 E N 3.116 123.260 120.200 -0.093 0.000 2.340 110 E HA 0.446 4.798 4.350 0.003 0.000 0.273 110 E C -0.761 175.817 176.600 -0.036 0.000 0.891 110 E CA -0.996 55.365 56.400 -0.066 0.000 0.757 110 E CB 2.826 32.482 29.700 -0.073 0.000 1.231 110 E HN 0.414 nan 8.360 nan 0.000 0.439 111 L N 1.945 123.156 121.223 -0.021 0.000 2.264 111 L HA 0.435 4.777 4.340 0.003 0.000 0.289 111 L C -0.177 176.690 176.870 -0.006 0.000 1.044 111 L CA -0.381 54.460 54.840 0.000 0.000 0.807 111 L CB 1.339 43.403 42.059 0.007 0.000 1.192 111 L HN 0.349 nan 8.230 nan 0.000 0.425 112 S N 3.342 119.043 115.700 0.001 0.000 2.594 112 S HA 0.478 4.950 4.470 0.003 0.000 0.296 112 S C 0.075 174.680 174.600 0.008 0.000 1.124 112 S CA -0.608 57.589 58.200 -0.005 0.000 1.011 112 S CB 0.916 64.106 63.200 -0.017 0.000 1.016 112 S HN 0.635 nan 8.310 nan 0.000 0.485 113 K N 3.259 123.663 120.400 0.005 0.000 1.691 113 K HA -0.226 4.096 4.320 0.003 0.000 0.123 113 K C -0.297 176.317 176.600 0.023 0.000 1.045 113 K CA 2.385 58.679 56.287 0.012 0.000 0.330 113 K CB -1.488 31.020 32.500 0.014 0.000 0.652 113 K HN 0.796 nan 8.250 nan 0.000 0.869 114 D N 1.758 122.177 120.400 0.032 0.000 2.643 114 D HA 0.213 4.855 4.640 0.003 0.000 0.244 114 D C -0.415 175.926 176.300 0.069 0.000 1.257 114 D CA 0.072 54.100 54.000 0.046 0.000 0.831 114 D CB 0.297 41.123 40.800 0.044 0.000 1.043 114 D HN 0.172 nan 8.370 nan 0.000 0.488 115 K N 0.255 120.694 120.400 0.066 0.000 2.281 115 K HA 0.590 4.912 4.320 0.003 0.000 0.242 115 K C -1.057 175.598 176.600 0.091 0.000 0.971 115 K CA -1.161 55.183 56.287 0.095 0.000 0.834 115 K CB 2.178 34.725 32.500 0.078 0.000 1.181 115 K HN -0.121 nan 8.250 nan 0.000 0.435 116 L N 3.415 124.717 121.223 0.132 0.000 2.301 116 L HA 0.426 4.768 4.340 0.003 0.000 0.278 116 L C -1.316 175.591 176.870 0.062 0.000 1.022 116 L CA -0.259 54.640 54.840 0.098 0.000 0.854 116 L CB 0.403 42.548 42.059 0.145 0.000 1.226 116 L HN 0.510 nan 8.230 nan 0.000 0.429 117 I N 5.475 126.037 120.570 -0.013 0.000 2.315 117 I HA 0.337 4.509 4.170 0.003 0.000 0.291 117 I C -0.346 175.645 176.117 -0.210 0.000 1.006 117 I CA -0.783 60.466 61.300 -0.086 0.000 1.265 117 I CB 1.365 39.319 38.000 -0.077 0.000 1.387 117 I HN 0.175 nan 8.210 nan 0.000 0.475 118 V N 5.535 125.202 119.914 -0.411 0.000 2.394 118 V HA 0.616 4.738 4.120 0.003 0.000 0.282 118 V C 0.636 176.325 176.094 -0.676 0.000 1.031 118 V CA -0.329 61.592 62.300 -0.632 0.000 0.881 118 V CB 1.513 32.634 31.823 -1.170 0.000 0.982 118 V HN 0.923 nan 8.190 nan 0.000 0.451 119 G N 4.920 113.437 108.800 -0.472 0.000 2.448 119 G HA2 0.810 4.772 3.960 0.003 0.000 0.324 119 G HA3 0.810 4.772 3.960 0.003 0.000 0.324 119 G C -1.127 173.496 174.900 -0.461 0.000 1.203 119 G CA -0.499 44.345 45.100 -0.428 0.000 0.954 119 G HN 0.573 nan 8.290 nan 0.000 0.480 120 I N 0.460 120.658 120.570 -0.620 0.000 2.722 120 I HA 0.618 4.790 4.170 0.003 0.000 0.295 120 I C 0.043 175.796 176.117 -0.606 0.000 1.161 120 I CA -0.917 59.980 61.300 -0.671 0.000 1.032 120 I CB 2.835 40.261 38.000 -0.957 0.000 1.244 120 I HN 0.688 nan 8.210 nan 0.000 0.421 121 G N 6.188 114.769 108.800 -0.365 0.000 2.662 121 G HA2 0.792 4.754 3.960 0.003 0.000 0.302 121 G HA3 0.792 4.754 3.960 0.003 0.000 0.302 121 G C -1.332 173.400 174.900 -0.281 0.000 1.389 121 G CA -0.342 44.595 45.100 -0.271 0.000 0.998 121 G HN 0.424 nan 8.290 nan 0.000 0.502 122 I N 1.717 122.067 120.570 -0.367 0.000 2.499 122 I HA 0.244 4.416 4.170 0.003 0.000 0.288 122 I C -0.988 174.983 176.117 -0.242 0.000 1.048 122 I CA -1.157 59.992 61.300 -0.252 0.000 1.062 122 I CB 2.423 40.309 38.000 -0.189 0.000 1.238 122 I HN 0.271 nan 8.210 nan 0.000 0.426 123 N N 5.487 124.101 118.700 -0.143 0.000 2.482 123 N HA 0.162 4.904 4.740 0.003 0.000 0.242 123 N C 0.720 176.211 175.510 -0.032 0.000 1.100 123 N CA -0.073 52.934 53.050 -0.072 0.000 0.946 123 N CB 1.764 40.237 38.487 -0.023 0.000 1.227 123 N HN 0.372 nan 8.380 nan 0.000 0.508 124 V N 1.980 121.882 119.914 -0.021 0.000 2.326 124 V HA -0.022 4.100 4.120 0.003 0.000 0.237 124 V C 1.253 177.441 176.094 0.157 0.000 1.044 124 V CA 1.067 63.403 62.300 0.060 0.000 1.035 124 V CB -0.018 31.845 31.823 0.067 0.000 0.675 124 V HN 0.558 nan 8.190 nan 0.000 0.470 125 N N -0.670 118.093 118.700 0.105 0.000 2.177 125 N HA 0.141 4.883 4.740 0.003 0.000 0.218 125 N C 0.155 175.615 175.510 -0.082 0.000 1.182 125 N CA -0.119 52.963 53.050 0.054 0.000 0.882 125 N CB 0.301 38.803 38.487 0.024 0.000 1.052 125 N HN 0.490 nan 8.380 nan 0.000 0.519 126 Q N 0.544 120.340 119.800 -0.007 0.000 2.304 126 Q HA 0.003 4.345 4.340 0.003 0.000 0.315 126 Q C 1.074 177.028 176.000 -0.076 0.000 1.075 126 Q CA 0.562 56.350 55.803 -0.025 0.000 0.988 126 Q CB 0.870 29.627 28.738 0.030 0.000 1.146 126 Q HN -0.058 nan 8.270 nan 0.000 0.383 127 R N 1.406 121.837 120.500 -0.116 0.000 2.105 127 R HA 0.082 4.424 4.340 0.003 0.000 0.214 127 R C -0.174 176.123 176.300 -0.005 0.000 1.091 127 R CA 0.855 56.884 56.100 -0.117 0.000 1.007 127 R CB 0.556 30.765 30.300 -0.152 0.000 0.912 127 R HN 0.635 nan 8.270 nan 0.000 0.450 128 E N 0.953 121.152 120.200 -0.001 0.000 2.089 128 E HA 0.226 4.578 4.350 0.003 0.000 0.284 128 E C -0.646 175.973 176.600 0.031 0.000 1.023 128 E CA -0.108 56.304 56.400 0.020 0.000 0.819 128 E CB 1.161 30.868 29.700 0.012 0.000 1.076 128 E HN 0.165 nan 8.360 nan 0.000 0.396 129 I N 5.231 125.827 120.570 0.043 0.000 2.330 129 I HA 0.252 4.424 4.170 0.003 0.000 0.286 129 I C -2.106 174.034 176.117 0.037 0.000 1.025 129 I CA -2.327 58.999 61.300 0.043 0.000 1.197 129 I CB 0.635 38.667 38.000 0.055 0.000 1.358 129 I HN 0.179 nan 8.210 nan 0.000 0.467 130 P HA 0.030 nan 4.420 nan 0.000 0.266 130 P C 0.717 178.034 177.300 0.029 0.000 1.195 130 P CA -0.146 62.969 63.100 0.026 0.000 0.768 130 P CB 0.699 32.411 31.700 0.021 0.000 0.838 131 E N 2.145 122.361 120.200 0.027 0.000 2.160 131 E HA -0.215 4.137 4.350 0.003 0.000 0.195 131 E C 1.284 177.901 176.600 0.027 0.000 0.991 131 E CA 1.264 57.681 56.400 0.028 0.000 0.810 131 E CB -0.114 29.601 29.700 0.025 0.000 0.742 131 E HN 0.635 nan 8.360 nan 0.000 0.466 132 E N 0.333 120.547 120.200 0.024 0.000 2.273 132 E HA -0.180 4.172 4.350 0.003 0.000 0.198 132 E C 2.020 178.637 176.600 0.027 0.000 1.002 132 E CA 1.344 57.758 56.400 0.023 0.000 0.828 132 E CB -0.201 29.510 29.700 0.018 0.000 0.747 132 E HN 0.504 nan 8.360 nan 0.000 0.491 133 I N -3.086 117.503 120.570 0.031 0.000 4.665 133 I HA 0.108 4.280 4.170 0.003 0.000 0.360 133 I C 1.544 177.685 176.117 0.040 0.000 1.259 133 I CA -0.430 60.891 61.300 0.035 0.000 1.301 133 I CB 0.375 38.393 38.000 0.030 0.000 1.746 133 I HN -0.214 nan 8.210 nan 0.000 0.598 134 K N 1.185 121.610 120.400 0.041 0.000 2.360 134 K HA -0.144 4.178 4.320 0.003 0.000 0.201 134 K C 0.637 177.270 176.600 0.054 0.000 1.046 134 K CA 1.494 57.809 56.287 0.047 0.000 0.945 134 K CB -0.574 31.955 32.500 0.047 0.000 0.750 134 K HN 0.369 nan 8.250 nan 0.000 0.464 135 D N 1.537 121.970 120.400 0.055 0.000 2.347 135 D HA -0.065 4.577 4.640 0.003 0.000 0.215 135 D C 1.421 177.771 176.300 0.084 0.000 0.976 135 D CA 0.685 54.725 54.000 0.067 0.000 0.884 135 D CB 0.223 41.060 40.800 0.061 0.000 0.915 135 D HN 0.636 nan 8.370 nan 0.000 0.526 136 R N -1.023 119.521 120.500 0.074 0.000 2.538 136 R HA 0.568 4.910 4.340 0.003 0.000 0.372 136 R C -0.157 176.149 176.300 0.010 0.000 0.950 136 R CA -0.342 55.811 56.100 0.089 0.000 1.168 136 R CB 0.800 31.169 30.300 0.116 0.000 1.542 136 R HN -0.073 nan 8.270 nan 0.000 0.536 137 A N 0.407 123.229 122.820 0.004 0.000 2.539 137 A HA 0.773 5.095 4.320 0.003 0.000 0.296 137 A C -1.048 176.540 177.584 0.006 0.000 1.073 137 A CA -0.603 51.416 52.037 -0.030 0.000 0.700 137 A CB 2.452 21.448 19.000 -0.006 0.000 1.296 137 A HN 0.107 nan 8.150 nan 0.000 0.405 138 T N -0.368 114.187 114.554 0.001 0.000 2.749 138 T HA 0.740 5.092 4.350 0.003 0.000 0.310 138 T C -0.708 174.018 174.700 0.043 0.000 1.496 138 T CA 0.368 62.495 62.100 0.045 0.000 1.006 138 T CB 1.623 70.542 68.868 0.085 0.000 1.457 138 T HN 1.767 nan 8.240 nan 0.000 0.497 139 T N 0.351 114.950 114.554 0.074 0.000 2.930 139 T HA 0.579 4.931 4.350 0.003 0.000 0.290 139 T C 1.472 176.233 174.700 0.102 0.000 1.052 139 T CA -0.958 61.195 62.100 0.089 0.000 1.017 139 T CB 0.984 69.937 68.868 0.142 0.000 1.137 139 T HN 0.460 nan 8.240 nan 0.000 0.511 140 L N 0.092 121.378 121.223 0.105 0.000 2.191 140 L HA -0.000 4.342 4.340 0.003 0.000 0.212 140 L C 2.274 179.294 176.870 0.250 0.000 1.103 140 L CA 1.362 56.269 54.840 0.112 0.000 0.769 140 L CB -0.662 41.389 42.059 -0.014 0.000 0.908 140 L HN 0.789 nan 8.230 nan 0.000 0.438 141 Y N 0.878 121.281 120.300 0.170 0.000 2.314 141 Y HA -0.215 4.337 4.550 0.003 0.000 0.293 141 Y C 2.569 178.520 175.900 0.086 0.000 1.129 141 Y CA 1.679 59.876 58.100 0.162 0.000 1.201 141 Y CB 0.072 38.601 38.460 0.114 0.000 0.999 141 Y HN 0.183 nan 8.280 nan 0.000 0.541 142 E N 0.222 120.477 120.200 0.091 0.000 2.076 142 E HA -0.139 4.213 4.350 0.003 0.000 0.190 142 E C 2.054 178.593 176.600 -0.102 0.000 0.979 142 E CA 1.373 57.762 56.400 -0.019 0.000 0.807 142 E CB -0.218 29.532 29.700 0.083 0.000 0.761 142 E HN 0.600 nan 8.360 nan 0.000 0.454 143 I N 0.971 121.475 120.570 -0.110 0.000 2.127 143 I HA -0.263 3.909 4.170 0.003 0.000 0.241 143 I C 2.651 178.655 176.117 -0.188 0.000 1.075 143 I CA 1.863 63.008 61.300 -0.258 0.000 1.334 143 I CB -0.412 37.324 38.000 -0.440 0.000 1.040 143 I HN 0.274 nan 8.210 nan 0.000 0.405 144 T N -2.460 112.050 114.554 -0.073 0.000 3.060 144 T HA 0.309 4.661 4.350 0.003 0.000 0.249 144 T C 1.631 176.283 174.700 -0.081 0.000 1.079 144 T CA 0.407 62.517 62.100 0.017 0.000 1.013 144 T CB 0.511 69.578 68.868 0.333 0.000 0.975 144 T HN 0.554 nan 8.240 nan 0.000 0.518 145 G N 2.166 110.817 108.800 -0.247 0.000 2.196 145 G HA2 -0.315 3.647 3.960 0.003 0.000 0.268 145 G HA3 -0.315 3.647 3.960 0.003 0.000 0.268 145 G C -0.024 174.616 174.900 -0.434 0.000 0.975 145 G CA 0.861 45.716 45.100 -0.407 0.000 0.648 145 G HN 0.909 nan 8.290 nan 0.000 0.538 146 K N -0.398 119.824 120.400 -0.297 0.000 2.352 146 K HA 0.713 5.035 4.320 0.003 0.000 0.240 146 K C -1.163 175.383 176.600 -0.091 0.000 1.017 146 K CA -1.156 54.975 56.287 -0.261 0.000 0.851 146 K CB 1.597 33.857 32.500 -0.400 0.000 1.261 146 K HN -0.016 nan 8.250 nan 0.000 0.451 147 D N -0.252 120.116 120.400 -0.054 0.000 2.283 147 D HA 0.367 5.009 4.640 0.003 0.000 0.248 147 D C -1.466 174.659 176.300 -0.292 0.000 1.072 147 D CA 0.012 54.044 54.000 0.054 0.000 0.929 147 D CB 0.618 41.445 40.800 0.046 0.000 1.182 147 D HN 0.292 nan 8.370 nan 0.000 0.433 148 W N 0.703 122.058 121.300 0.090 0.000 2.915 148 W HA 0.224 4.886 4.660 0.003 0.000 0.337 148 W C -0.702 175.845 176.519 0.046 0.000 1.102 148 W CA -1.013 56.366 57.345 0.058 0.000 1.224 148 W CB 1.119 30.610 29.460 0.052 0.000 1.416 148 W HN 0.253 nan 8.180 nan 0.000 0.503 149 D N 2.253 122.815 120.400 0.269 0.000 2.382 149 D HA 0.074 4.715 4.640 0.003 0.000 0.259 149 D C 1.342 177.752 176.300 0.183 0.000 1.224 149 D CA 0.448 54.550 54.000 0.170 0.000 0.894 149 D CB 0.964 41.838 40.800 0.122 0.000 1.127 149 D HN 0.326 nan 8.370 nan 0.000 0.487 150 R N 3.431 124.035 120.500 0.175 0.000 2.096 150 R HA -0.145 4.197 4.340 0.003 0.000 0.235 150 R C 1.875 178.317 176.300 0.237 0.000 1.127 150 R CA 0.978 57.199 56.100 0.202 0.000 0.968 150 R CB -0.114 30.337 30.300 0.253 0.000 0.861 150 R HN 0.460 nan 8.270 nan 0.000 0.440 151 K N 1.341 121.903 120.400 0.270 0.000 2.097 151 K HA -0.197 4.125 4.320 0.003 0.000 0.205 151 K C 2.069 178.753 176.600 0.140 0.000 1.050 151 K CA 1.465 57.929 56.287 0.295 0.000 0.938 151 K CB 0.070 32.662 32.500 0.154 0.000 0.718 151 K HN 0.163 nan 8.250 nan 0.000 0.442 152 E N 0.226 120.490 120.200 0.108 0.000 2.051 152 E HA -0.171 4.181 4.350 0.003 0.000 0.192 152 E C 1.854 178.482 176.600 0.046 0.000 0.991 152 E CA 1.393 57.839 56.400 0.077 0.000 0.799 152 E CB 0.045 29.806 29.700 0.102 0.000 0.748 152 E HN 0.111 nan 8.360 nan 0.000 0.449 153 V N 1.454 121.400 119.914 0.054 0.000 2.287 153 V HA -0.279 3.843 4.120 0.003 0.000 0.248 153 V C 2.551 178.611 176.094 -0.057 0.000 1.053 153 V CA 1.839 64.134 62.300 -0.009 0.000 1.027 153 V CB -0.617 31.200 31.823 -0.011 0.000 0.646 153 V HN 0.389 nan 8.190 nan 0.000 0.447 154 L N -0.469 120.710 121.223 -0.074 0.000 2.017 154 L HA -0.161 4.181 4.340 0.003 0.000 0.208 154 L C 2.239 178.967 176.870 -0.238 0.000 1.073 154 L CA 1.890 56.580 54.840 -0.251 0.000 0.745 154 L CB -0.494 41.369 42.059 -0.326 0.000 0.894 154 L HN 0.196 nan 8.230 nan 0.000 0.432 155 L N -0.481 120.675 121.223 -0.111 0.000 1.990 155 L HA -0.265 4.077 4.340 0.003 0.000 0.213 155 L C 2.805 179.634 176.870 -0.067 0.000 1.072 155 L CA 1.638 56.432 54.840 -0.076 0.000 0.755 155 L CB -0.866 41.187 42.059 -0.010 0.000 0.889 155 L HN 0.288 nan 8.230 nan 0.000 0.432 156 K N -0.103 120.270 120.400 -0.045 0.000 2.020 156 K HA -0.178 4.144 4.320 0.003 0.000 0.212 156 K C 2.054 178.628 176.600 -0.045 0.000 1.050 156 K CA 1.496 57.764 56.287 -0.032 0.000 0.929 156 K CB -0.640 31.843 32.500 -0.028 0.000 0.714 156 K HN 0.163 nan 8.250 nan 0.000 0.443 157 V N 2.103 121.975 119.914 -0.070 0.000 2.332 157 V HA -0.244 3.878 4.120 0.003 0.000 0.248 157 V C 2.463 178.524 176.094 -0.054 0.000 1.055 157 V CA 1.578 63.850 62.300 -0.047 0.000 1.038 157 V CB -0.438 31.381 31.823 -0.005 0.000 0.651 157 V HN 0.263 nan 8.190 nan 0.000 0.450 158 L N -0.311 120.817 121.223 -0.159 0.000 2.131 158 L HA -0.196 4.146 4.340 0.003 0.000 0.210 158 L C 2.579 179.463 176.870 0.023 0.000 1.092 158 L CA 1.718 56.436 54.840 -0.202 0.000 0.759 158 L CB -0.552 41.283 42.059 -0.374 0.000 0.903 158 L HN 0.360 nan 8.230 nan 0.000 0.435 159 K N 0.093 120.502 120.400 0.015 0.000 1.984 159 K HA -0.168 4.154 4.320 0.003 0.000 0.209 159 K C 2.370 179.001 176.600 0.052 0.000 1.046 159 K CA 1.003 57.320 56.287 0.050 0.000 0.934 159 K CB 0.010 32.526 32.500 0.027 0.000 0.717 159 K HN 0.101 nan 8.250 nan 0.000 0.438 160 R N 0.766 121.286 120.500 0.033 0.000 2.096 160 R HA -0.159 4.183 4.340 0.003 0.000 0.240 160 R C 2.405 178.732 176.300 0.045 0.000 1.139 160 R CA 1.640 57.762 56.100 0.037 0.000 0.952 160 R CB -0.759 29.553 30.300 0.020 0.000 0.854 160 R HN 0.383 nan 8.270 nan 0.000 0.436 161 I N 0.221 120.819 120.570 0.047 0.000 2.118 161 I HA -0.350 3.822 4.170 0.003 0.000 0.241 161 I C 2.718 178.881 176.117 0.075 0.000 1.070 161 I CA 1.575 62.908 61.300 0.056 0.000 1.327 161 I CB -0.433 37.611 38.000 0.073 0.000 1.034 161 I HN 0.200 nan 8.210 nan 0.000 0.405 162 S N 0.399 116.172 115.700 0.122 0.000 2.359 162 S HA -0.284 4.188 4.470 0.003 0.000 0.223 162 S C 1.885 176.507 174.600 0.037 0.000 1.039 162 S CA 2.110 60.326 58.200 0.027 0.000 1.042 162 S CB -0.320 62.881 63.200 0.002 0.000 0.915 162 S HN 0.433 nan 8.310 nan 0.000 0.439 163 E N 0.700 120.936 120.200 0.060 0.000 2.023 163 E HA -0.159 4.193 4.350 0.003 0.000 0.196 163 E C 2.189 178.873 176.600 0.140 0.000 1.003 163 E CA 1.434 57.884 56.400 0.083 0.000 0.809 163 E CB -0.294 29.452 29.700 0.078 0.000 0.755 163 E HN 0.467 nan 8.360 nan 0.000 0.449 164 N N 0.586 119.366 118.700 0.134 0.000 2.205 164 N HA -0.144 4.598 4.740 0.003 0.000 0.186 164 N C 1.846 177.478 175.510 0.203 0.000 1.015 164 N CA 0.932 54.086 53.050 0.173 0.000 0.862 164 N CB -0.116 38.354 38.487 -0.027 0.000 0.986 164 N HN 0.170 nan 8.380 nan 0.000 0.429 165 L N 0.619 121.940 121.223 0.162 0.000 2.209 165 L HA -0.019 4.323 4.340 0.003 0.000 0.207 165 L C 2.239 179.333 176.870 0.373 0.000 1.094 165 L CA 0.672 55.687 54.840 0.291 0.000 0.790 165 L CB -0.144 42.023 42.059 0.180 0.000 0.932 165 L HN 0.068 nan 8.230 nan 0.000 0.447 166 K N 0.653 121.190 120.400 0.229 0.000 1.991 166 K HA -0.255 4.067 4.320 0.003 0.000 0.212 166 K C 2.156 178.882 176.600 0.210 0.000 1.049 166 K CA 1.710 58.096 56.287 0.164 0.000 0.932 166 K CB -0.124 32.432 32.500 0.094 0.000 0.717 166 K HN 0.091 nan 8.250 nan 0.000 0.441 167 K N 0.446 121.007 120.400 0.268 0.000 2.063 167 K HA -0.208 4.114 4.320 0.003 0.000 0.208 167 K C 2.040 178.882 176.600 0.404 0.000 1.048 167 K CA 1.464 57.917 56.287 0.277 0.000 0.928 167 K CB -0.289 32.381 32.500 0.283 0.000 0.713 167 K HN 0.035 nan 8.250 nan 0.000 0.442 168 F N 1.760 122.003 119.950 0.489 0.000 2.192 168 F HA -0.175 4.354 4.527 0.004 0.000 0.301 168 F C 1.877 177.862 175.800 0.307 0.000 1.079 168 F CA 1.656 59.990 58.000 0.555 0.000 1.303 168 F CB -0.050 39.223 39.000 0.456 0.000 1.024 168 F HN -0.001 nan 8.300 nan 0.000 0.494 169 K N -0.120 120.323 120.400 0.073 0.000 2.242 169 K HA -0.066 4.256 4.320 0.003 0.000 0.200 169 K C 2.014 178.549 176.600 -0.109 0.000 1.050 169 K CA 0.913 57.100 56.287 -0.168 0.000 0.981 169 K CB 0.031 32.450 32.500 -0.136 0.000 0.795 169 K HN 0.474 nan 8.250 nan 0.000 0.477 170 E N 0.023 120.214 120.200 -0.016 0.000 2.216 170 E HA -0.077 4.275 4.350 0.003 0.000 0.192 170 E C 0.857 177.445 176.600 -0.020 0.000 0.988 170 E CA 0.833 57.221 56.400 -0.020 0.000 0.834 170 E CB 0.279 29.982 29.700 0.006 0.000 0.772 170 E HN 0.062 nan 8.360 nan 0.000 0.479 171 K N 0.128 120.531 120.400 0.005 0.000 4.055 171 K HA 0.351 4.673 4.320 0.003 0.000 0.274 171 K C 0.323 176.936 176.600 0.022 0.000 0.996 171 K CA 0.084 56.376 56.287 0.008 0.000 1.764 171 K CB 0.848 33.349 32.500 0.001 0.000 3.206 171 K HN 0.138 nan 8.250 nan 0.000 0.889 172 S N -0.989 114.774 115.700 0.105 0.000 2.880 172 S HA 0.244 4.716 4.470 0.003 0.000 0.308 172 S C 0.281 175.225 174.600 0.573 0.000 1.195 172 S CA -0.722 57.611 58.200 0.222 0.000 0.866 172 S CB 0.228 63.530 63.200 0.169 0.000 1.254 172 S HN 0.393 nan 8.310 nan 0.000 0.571 173 F N 1.738 122.010 119.950 0.538 0.000 2.367 173 F HA 0.324 4.853 4.527 0.003 0.000 0.298 173 F C 1.935 177.923 175.800 0.313 0.000 1.094 173 F CA 1.114 59.467 58.000 0.589 0.000 1.409 173 F CB -0.410 38.872 39.000 0.469 0.000 1.064 173 F HN 0.524 nan 8.300 nan 0.000 0.528 174 K N 0.616 121.095 120.400 0.132 0.000 2.211 174 K HA -0.163 4.159 4.320 0.003 0.000 0.204 174 K C 1.816 178.293 176.600 -0.206 0.000 1.047 174 K CA 1.105 57.365 56.287 -0.045 0.000 0.935 174 K CB -0.321 32.191 32.500 0.020 0.000 0.728 174 K HN 0.127 nan 8.250 nan 0.000 0.452 175 E N -0.802 119.221 120.200 -0.295 0.000 2.331 175 E HA -0.150 4.202 4.350 0.003 0.000 0.199 175 E C 0.940 177.030 176.600 -0.851 0.000 1.008 175 E CA 1.131 57.155 56.400 -0.626 0.000 0.843 175 E CB 0.020 29.177 29.700 -0.904 0.000 0.761 175 E HN 0.425 nan 8.360 nan 0.000 0.507 176 F N -0.874 118.901 119.950 -0.291 0.000 2.819 176 F HA 0.216 4.745 4.527 0.003 0.000 0.325 176 F C 2.006 177.531 175.800 -0.457 0.000 1.041 176 F CA -0.452 57.340 58.000 -0.348 0.000 1.184 176 F CB 0.082 38.867 39.000 -0.358 0.000 1.019 176 F HN -0.176 nan 8.300 nan 0.000 0.590 177 K N 1.491 121.574 120.400 -0.528 0.000 2.015 177 K HA -0.178 4.144 4.320 0.003 0.000 0.216 177 K C 2.286 178.826 176.600 -0.100 0.000 1.052 177 K CA 2.139 58.202 56.287 -0.373 0.000 0.937 177 K CB -0.842 31.535 32.500 -0.205 0.000 0.719 177 K HN 0.318 nan 8.250 nan 0.000 0.446 178 G N 0.574 109.325 108.800 -0.081 0.000 2.448 178 G HA2 -0.259 3.703 3.960 0.003 0.000 0.219 178 G HA3 -0.259 3.703 3.960 0.003 0.000 0.219 178 G C 1.489 176.381 174.900 -0.014 0.000 1.127 178 G CA 0.941 46.022 45.100 -0.032 0.000 0.766 178 G HN 0.363 nan 8.290 nan 0.000 0.552 179 K N -0.321 120.070 120.400 -0.015 0.000 2.167 179 K HA 0.206 4.528 4.320 0.003 0.000 0.203 179 K C 2.346 178.969 176.600 0.038 0.000 1.052 179 K CA 0.321 56.619 56.287 0.019 0.000 0.956 179 K CB -0.120 32.407 32.500 0.044 0.000 0.735 179 K HN 0.334 nan 8.250 nan 0.000 0.451 180 I N 0.533 121.127 120.570 0.040 0.000 2.193 180 I HA -0.225 3.947 4.170 0.003 0.000 0.240 180 I C 2.340 178.503 176.117 0.077 0.000 1.084 180 I CA 1.191 62.534 61.300 0.073 0.000 1.365 180 I CB -0.276 37.793 38.000 0.115 0.000 1.064 180 I HN 0.281 nan 8.210 nan 0.000 0.410 181 E N 1.180 121.422 120.200 0.071 0.000 2.114 181 E HA -0.298 4.054 4.350 0.003 0.000 0.199 181 E C 2.185 178.803 176.600 0.030 0.000 1.008 181 E CA 2.349 58.782 56.400 0.055 0.000 0.810 181 E CB 0.023 29.748 29.700 0.042 0.000 0.739 181 E HN 0.557 nan 8.360 nan 0.000 0.456 182 S N 0.051 115.765 115.700 0.022 0.000 2.402 182 S HA -0.125 4.347 4.470 0.003 0.000 0.229 182 S C 1.755 176.360 174.600 0.010 0.000 1.021 182 S CA 1.088 59.295 58.200 0.012 0.000 0.974 182 S CB -0.133 63.073 63.200 0.010 0.000 0.800 182 S HN 0.180 nan 8.310 nan 0.000 0.484 183 K N 0.284 120.698 120.400 0.022 0.000 2.459 183 K HA 0.276 4.598 4.320 0.003 0.000 0.193 183 K C 0.223 176.824 176.600 0.003 0.000 1.030 183 K CA -0.039 56.261 56.287 0.022 0.000 1.026 183 K CB -0.141 32.388 32.500 0.048 0.000 0.809 183 K HN 0.434 nan 8.250 nan 0.000 0.504 184 M N 1.842 121.446 119.600 0.006 0.000 2.252 184 M HA -0.037 4.445 4.480 0.003 0.000 0.348 184 M C -0.114 176.127 176.300 -0.099 0.000 1.334 184 M CA -0.228 55.064 55.300 -0.013 0.000 1.071 184 M CB 0.319 32.934 32.600 0.026 0.000 1.763 184 M HN -0.043 nan 8.290 nan 0.000 0.452 185 L N 5.358 126.449 121.223 -0.220 0.000 2.439 185 L HA 0.046 4.388 4.340 0.003 0.000 0.269 185 L C -0.294 176.322 176.870 -0.424 0.000 1.179 185 L CA 0.831 55.366 54.840 -0.508 0.000 0.828 185 L CB -0.094 41.401 42.059 -0.939 0.000 1.106 185 L HN 0.705 nan 8.230 nan 0.000 0.467 186 Y N 0.883 121.152 120.300 -0.051 0.000 4.907 186 Y HA -0.249 4.303 4.550 0.003 0.000 0.246 186 Y C 0.196 176.065 175.900 -0.052 0.000 0.968 186 Y CA -0.153 57.915 58.100 -0.052 0.000 1.961 186 Y CB -2.518 35.907 38.460 -0.059 0.000 1.487 186 Y HN 0.371 nan 8.280 nan 0.000 0.575 187 L N 1.466 122.717 121.223 0.048 0.000 2.559 187 L HA 0.425 4.767 4.340 0.003 0.000 0.274 187 L C 1.415 178.295 176.870 0.016 0.000 1.205 187 L CA 1.655 56.504 54.840 0.014 0.000 0.907 187 L CB 0.462 42.515 42.059 -0.010 0.000 1.153 187 L HN 0.658 nan 8.230 nan 0.000 0.490 188 G N 2.755 111.556 108.800 0.001 0.000 2.143 188 G HA2 -0.221 3.741 3.960 0.003 0.000 0.249 188 G HA3 -0.221 3.741 3.960 0.003 0.000 0.249 188 G C 0.168 175.068 174.900 -0.000 0.000 0.981 188 G CA 0.401 45.498 45.100 -0.005 0.000 0.665 188 G HN 0.627 nan 8.290 nan 0.000 0.528 189 E N -0.037 120.170 120.200 0.011 0.000 2.320 189 E HA 0.502 4.854 4.350 0.003 0.000 0.264 189 E C -0.532 176.048 176.600 -0.034 0.000 0.923 189 E CA -1.118 55.283 56.400 0.001 0.000 0.796 189 E CB 1.225 30.947 29.700 0.037 0.000 1.262 189 E HN 0.163 nan 8.360 nan 0.000 0.428 190 E N 1.284 121.452 120.200 -0.054 0.000 2.384 190 E HA 0.207 4.559 4.350 0.003 0.000 0.266 190 E C -0.138 176.390 176.600 -0.120 0.000 1.012 190 E CA -0.018 56.337 56.400 -0.077 0.000 0.901 190 E CB 1.207 30.867 29.700 -0.068 0.000 0.967 190 E HN 0.364 nan 8.360 nan 0.000 0.435 191 V N -0.863 118.976 119.914 -0.124 0.000 3.181 191 V HA 0.722 4.844 4.120 0.003 0.000 0.308 191 V C -0.843 175.173 176.094 -0.130 0.000 1.214 191 V CA -1.207 60.997 62.300 -0.160 0.000 1.053 191 V CB 2.316 34.048 31.823 -0.151 0.000 1.069 191 V HN 0.699 nan 8.190 nan 0.000 0.441 192 K N 1.356 121.682 120.400 -0.123 0.000 2.464 192 K HA 0.794 5.116 4.320 0.003 0.000 0.253 192 K C -2.144 174.414 176.600 -0.070 0.000 0.933 192 K CA -0.793 55.439 56.287 -0.091 0.000 0.801 192 K CB 2.403 34.866 32.500 -0.060 0.000 1.271 192 K HN 0.522 nan 8.250 nan 0.000 0.430 193 L N 3.613 124.776 121.223 -0.100 0.000 2.276 193 L HA 0.394 4.736 4.340 0.003 0.000 0.286 193 L C -0.893 176.049 176.870 0.119 0.000 1.024 193 L CA -0.348 54.441 54.840 -0.086 0.000 0.826 193 L CB 1.238 42.976 42.059 -0.536 0.000 1.211 193 L HN 0.567 nan 8.230 nan 0.000 0.422 194 L N 3.553 124.939 121.223 0.271 0.000 2.287 194 L HA 0.810 5.152 4.340 0.003 0.000 0.287 194 L C 0.676 177.770 176.870 0.374 0.000 1.022 194 L CA -0.058 54.956 54.840 0.290 0.000 0.814 194 L CB 1.352 43.496 42.059 0.142 0.000 1.217 194 L HN 0.789 nan 8.230 nan 0.000 0.420 195 G N 2.109 111.068 108.800 0.265 0.000 3.326 195 G HA2 0.015 3.977 3.960 0.003 0.000 0.138 195 G HA3 0.015 3.977 3.960 0.003 0.000 0.138 195 G C -0.109 174.617 174.900 -0.290 0.000 1.172 195 G CA -0.294 44.694 45.100 -0.187 0.000 1.485 195 G HN 0.563 nan 8.290 nan 0.000 0.725 196 E N 1.140 120.962 120.200 -0.630 0.000 2.311 196 E HA 0.489 4.841 4.350 0.003 0.000 0.198 196 E C 0.745 177.322 176.600 -0.038 0.000 1.115 196 E CA 0.123 56.344 56.400 -0.298 0.000 1.140 196 E CB 0.486 29.959 29.700 -0.378 0.000 1.204 196 E HN 1.055 nan 8.360 nan 0.000 0.446 197 G N 0.945 109.799 108.800 0.091 0.000 2.340 197 G HA2 -0.015 3.947 3.960 0.003 0.000 0.282 197 G HA3 -0.015 3.947 3.960 0.003 0.000 0.282 197 G C -1.727 173.352 174.900 0.297 0.000 1.312 197 G CA -1.061 44.148 45.100 0.182 0.000 0.942 197 G HN 0.046 nan 8.290 nan 0.000 0.495 198 K N -0.382 120.132 120.400 0.189 0.000 2.324 198 K HA 0.773 5.095 4.320 0.003 0.000 0.253 198 K C -1.103 175.513 176.600 0.027 0.000 0.932 198 K CA -0.829 55.529 56.287 0.119 0.000 0.799 198 K CB 1.567 34.102 32.500 0.060 0.000 1.154 198 K HN 0.431 nan 8.250 nan 0.000 0.425 199 I N 2.803 123.318 120.570 -0.092 0.000 2.499 199 I HA 0.246 4.418 4.170 0.003 0.000 0.288 199 I C -0.212 175.823 176.117 -0.136 0.000 1.048 199 I CA -0.498 60.714 61.300 -0.147 0.000 1.062 199 I CB 2.292 40.122 38.000 -0.283 0.000 1.238 199 I HN 0.693 nan 8.210 nan 0.000 0.426 200 T N 1.630 116.125 114.554 -0.098 0.000 2.926 200 T HA 0.998 5.350 4.350 0.003 0.000 0.289 200 T C -0.061 174.584 174.700 -0.091 0.000 1.054 200 T CA -0.530 61.514 62.100 -0.093 0.000 1.015 200 T CB 2.323 71.151 68.868 -0.065 0.000 1.167 200 T HN 1.060 nan 8.240 nan 0.000 0.526 201 G N 0.319 109.066 108.800 -0.089 0.000 2.320 201 G HA2 0.303 4.265 3.960 0.003 0.000 0.274 201 G HA3 0.303 4.265 3.960 0.003 0.000 0.274 201 G C -1.686 173.164 174.900 -0.084 0.000 1.324 201 G CA -0.767 44.285 45.100 -0.080 0.000 0.957 201 G HN 0.859 nan 8.290 nan 0.000 0.481 202 K N -0.144 120.211 120.400 -0.076 0.000 2.183 202 K HA 0.653 4.975 4.320 0.003 0.000 0.274 202 K C -0.271 176.280 176.600 -0.082 0.000 1.009 202 K CA -0.761 55.484 56.287 -0.069 0.000 0.888 202 K CB 1.280 33.749 32.500 -0.051 0.000 1.078 202 K HN 0.633 nan 8.250 nan 0.000 0.459 203 L N 6.934 128.111 121.223 -0.077 0.000 2.385 203 L HA 0.108 4.450 4.340 0.003 0.000 0.281 203 L C 0.263 177.091 176.870 -0.070 0.000 1.106 203 L CA 0.358 55.143 54.840 -0.092 0.000 0.856 203 L CB 0.946 42.968 42.059 -0.062 0.000 1.186 203 L HN 0.688 nan 8.230 nan 0.000 0.453 204 V N 2.527 122.391 119.914 -0.084 0.000 3.379 204 V HA 0.796 4.918 4.120 0.003 0.000 0.249 204 V C 0.837 176.899 176.094 -0.053 0.000 1.184 204 V CA 0.738 63.003 62.300 -0.059 0.000 1.106 204 V CB -0.407 31.384 31.823 -0.054 0.000 0.826 204 V HN 0.880 nan 8.190 nan 0.000 0.465 205 G N 0.032 108.788 108.800 -0.073 0.000 2.393 205 G HA2 0.492 4.453 3.960 0.003 0.000 0.264 205 G HA3 0.492 4.453 3.960 0.003 0.000 0.264 205 G C -2.314 172.540 174.900 -0.076 0.000 1.221 205 G CA -0.143 44.925 45.100 -0.054 0.000 0.912 205 G HN 0.330 nan 8.290 nan 0.000 0.483 206 L N 1.303 122.515 121.223 -0.019 0.000 2.365 206 L HA 0.770 5.112 4.340 0.003 0.000 0.273 206 L C 0.742 177.651 176.870 0.066 0.000 1.000 206 L CA -0.307 54.545 54.840 0.021 0.000 0.819 206 L CB 1.913 44.039 42.059 0.112 0.000 1.284 206 L HN 1.002 nan 8.230 nan 0.000 0.418 207 S N 2.045 117.790 115.700 0.075 0.000 2.645 207 S HA 0.243 4.715 4.470 0.003 0.000 0.266 207 S C 0.988 175.703 174.600 0.191 0.000 1.258 207 S CA 0.246 58.503 58.200 0.095 0.000 0.990 207 S CB 0.804 64.039 63.200 0.058 0.000 0.967 207 S HN 0.812 nan 8.310 nan 0.000 0.556 208 E N 0.981 121.284 120.200 0.172 0.000 2.171 208 E HA -0.229 4.123 4.350 0.003 0.000 0.197 208 E C 1.391 178.164 176.600 0.288 0.000 0.997 208 E CA 1.348 57.893 56.400 0.242 0.000 0.810 208 E CB -0.400 29.396 29.700 0.160 0.000 0.738 208 E HN 0.723 nan 8.360 nan 0.000 0.467 209 K N -0.127 120.360 120.400 0.146 0.000 2.487 209 K HA 0.100 4.422 4.320 0.003 0.000 0.192 209 K C 1.007 177.532 176.600 -0.126 0.000 1.027 209 K CA 0.427 56.733 56.287 0.031 0.000 1.054 209 K CB 0.318 32.842 32.500 0.039 0.000 0.824 209 K HN 0.403 nan 8.250 nan 0.000 0.510 210 G N 1.031 109.831 108.800 -0.000 0.000 2.179 210 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 210 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 210 G C 0.367 175.423 174.900 0.259 0.000 0.977 210 G CA -0.123 44.994 45.100 0.028 0.000 0.641 210 G HN 0.485 nan 8.290 nan 0.000 0.533 211 G N 0.088 108.988 108.800 0.167 0.000 2.467 211 G HA2 0.686 4.648 3.960 0.003 0.000 0.257 211 G HA3 0.686 4.648 3.960 0.003 0.000 0.257 211 G C 0.491 175.331 174.900 -0.100 0.000 1.227 211 G CA 0.661 45.852 45.100 0.152 0.000 0.835 211 G HN 1.542 nan 8.290 nan 0.000 0.556 212 A N 1.437 123.941 122.820 -0.527 0.000 2.401 212 A HA 0.550 4.872 4.320 0.003 0.000 0.259 212 A C 0.184 177.511 177.584 -0.428 0.000 1.103 212 A CA -0.315 51.206 52.037 -0.860 0.000 0.789 212 A CB 0.275 18.295 19.000 -1.633 0.000 1.035 212 A HN 0.644 nan 8.150 nan 0.000 0.491 213 L N 4.073 125.113 121.223 -0.305 0.000 2.262 213 L HA 0.349 4.691 4.340 0.003 0.000 0.288 213 L C -0.751 176.007 176.870 -0.186 0.000 1.035 213 L CA -0.407 54.321 54.840 -0.188 0.000 0.820 213 L CB 0.740 42.732 42.059 -0.113 0.000 1.204 213 L HN 0.484 nan 8.230 nan 0.000 0.424 214 I N 4.782 125.246 120.570 -0.177 0.000 2.378 214 I HA 0.257 4.429 4.170 0.003 0.000 0.291 214 I C -0.189 175.862 176.117 -0.110 0.000 0.992 214 I CA -0.777 60.429 61.300 -0.157 0.000 1.154 214 I CB 1.790 39.676 38.000 -0.190 0.000 1.315 214 I HN 0.399 nan 8.210 nan 0.000 0.448 215 L N 8.042 129.211 121.223 -0.090 0.000 2.261 215 L HA 0.453 4.795 4.340 0.003 0.000 0.289 215 L C 0.602 177.433 176.870 -0.065 0.000 1.059 215 L CA 0.402 55.202 54.840 -0.068 0.000 0.816 215 L CB 0.661 42.687 42.059 -0.054 0.000 1.191 215 L HN 0.849 nan 8.230 nan 0.000 0.431 216 T N -0.093 114.425 114.554 -0.060 0.000 2.922 216 T HA 0.374 4.726 4.350 0.003 0.000 0.281 216 T C 0.838 175.513 174.700 -0.041 0.000 1.005 216 T CA -0.495 61.572 62.100 -0.055 0.000 0.982 216 T CB 0.804 69.636 68.868 -0.058 0.000 1.158 216 T HN 0.642 nan 8.240 nan 0.000 0.566 217 E N 0.303 120.481 120.200 -0.036 0.000 2.273 217 E HA -0.160 4.192 4.350 0.003 0.000 0.198 217 E C 0.849 177.434 176.600 -0.024 0.000 1.002 217 E CA 1.274 57.657 56.400 -0.027 0.000 0.828 217 E CB -0.049 29.637 29.700 -0.024 0.000 0.747 217 E HN 0.702 nan 8.360 nan 0.000 0.491 218 E N 0.057 120.241 120.200 -0.027 0.000 2.609 218 E HA 0.261 4.613 4.350 0.003 0.000 0.208 218 E C 0.404 176.989 176.600 -0.025 0.000 1.013 218 E CA -0.027 56.360 56.400 -0.022 0.000 1.093 218 E CB 0.902 30.590 29.700 -0.019 0.000 1.129 218 E HN 0.242 nan 8.360 nan 0.000 0.450 219 G N 1.637 110.419 108.800 -0.029 0.000 2.642 219 G HA2 -0.263 3.699 3.960 0.003 0.000 0.231 219 G HA3 -0.263 3.699 3.960 0.003 0.000 0.231 219 G C -0.257 174.619 174.900 -0.039 0.000 1.338 219 G CA -0.832 44.250 45.100 -0.030 0.000 0.883 219 G HN 0.169 nan 8.290 nan 0.000 0.570 220 I N 1.533 122.081 120.570 -0.038 0.000 2.517 220 I HA 0.197 4.369 4.170 0.003 0.000 0.285 220 I C 0.997 177.084 176.117 -0.049 0.000 1.106 220 I CA 0.534 61.805 61.300 -0.048 0.000 1.402 220 I CB 0.370 38.346 38.000 -0.041 0.000 1.399 220 I HN 0.367 nan 8.210 nan 0.000 0.535 221 K N 5.902 126.261 120.400 -0.068 0.000 2.182 221 K HA 0.367 4.689 4.320 0.003 0.000 0.262 221 K C -0.152 176.396 176.600 -0.087 0.000 0.957 221 K CA -0.672 55.574 56.287 -0.068 0.000 0.842 221 K CB 2.067 34.519 32.500 -0.081 0.000 1.099 221 K HN 0.463 nan 8.250 nan 0.000 0.438 222 E N 4.267 124.432 120.200 -0.060 0.000 2.081 222 E HA 0.143 4.495 4.350 0.003 0.000 0.276 222 E C -0.650 175.925 176.600 -0.041 0.000 0.950 222 E CA -0.766 55.597 56.400 -0.061 0.000 0.776 222 E CB 0.611 30.298 29.700 -0.022 0.000 1.094 222 E HN 0.342 nan 8.360 nan 0.000 0.402 223 I N 6.275 126.789 120.570 -0.093 0.000 2.352 223 I HA 0.098 4.270 4.170 0.003 0.000 0.290 223 I C 0.776 177.007 176.117 0.190 0.000 1.036 223 I CA -0.125 61.176 61.300 0.002 0.000 1.336 223 I CB 0.799 38.724 38.000 -0.126 0.000 1.407 223 I HN 0.774 nan 8.210 nan 0.000 0.497 224 L N 3.463 124.826 121.223 0.233 0.000 2.817 224 L HA 0.169 4.511 4.340 0.003 0.000 0.248 224 L C 1.016 178.023 176.870 0.229 0.000 1.133 224 L CA 0.224 55.200 54.840 0.227 0.000 0.935 224 L CB 0.386 42.523 42.059 0.130 0.000 1.266 224 L HN 0.619 nan 8.230 nan 0.000 0.535 225 S N 0.012 115.888 115.700 0.293 0.000 2.513 225 S HA 0.346 4.818 4.470 0.003 0.000 0.276 225 S C 1.172 175.882 174.600 0.184 0.000 1.254 225 S CA -0.248 58.074 58.200 0.204 0.000 1.053 225 S CB 1.543 64.850 63.200 0.177 0.000 0.958 225 S HN 0.279 nan 8.310 nan 0.000 0.491 226 G N 3.039 111.842 108.800 0.004 0.000 3.088 226 G HA2 0.107 4.069 3.960 0.003 0.000 0.212 226 G HA3 0.107 4.069 3.960 0.003 0.000 0.212 226 G C 0.568 175.413 174.900 -0.092 0.000 1.173 226 G CA -0.134 44.887 45.100 -0.132 0.000 0.779 226 G HN 0.708 nan 8.290 nan 0.000 0.540 227 E N -0.324 119.841 120.200 -0.058 0.000 2.463 227 E HA 0.265 4.617 4.350 0.003 0.000 0.193 227 E C -0.366 176.139 176.600 -0.158 0.000 1.041 227 E CA -0.416 55.906 56.400 -0.129 0.000 0.879 227 E CB 0.084 29.673 29.700 -0.185 0.000 0.997 227 E HN 0.321 nan 8.360 nan 0.000 0.478 228 F N 0.033 120.002 119.950 0.032 0.000 2.397 228 F HA 0.396 4.925 4.527 0.003 0.000 0.331 228 F C 0.690 176.539 175.800 0.081 0.000 1.090 228 F CA -0.968 57.085 58.000 0.087 0.000 1.065 228 F CB 1.614 40.730 39.000 0.193 0.000 1.184 228 F HN -0.346 nan 8.300 nan 0.000 0.499 229 S N 3.789 119.698 115.700 0.348 0.000 2.451 229 S HA 0.611 5.083 4.470 0.003 0.000 0.301 229 S C -1.142 173.598 174.600 0.233 0.000 1.116 229 S CA -0.632 57.703 58.200 0.225 0.000 1.093 229 S CB 0.566 63.853 63.200 0.145 0.000 1.017 229 S HN 0.632 nan 8.310 nan 0.000 0.482 230 L N 6.445 127.806 121.223 0.229 0.000 2.298 230 L HA 0.670 5.012 4.340 0.003 0.000 0.284 230 L C -0.513 176.413 176.870 0.094 0.000 1.013 230 L CA -0.374 54.574 54.840 0.180 0.000 0.824 230 L CB 0.651 42.892 42.059 0.304 0.000 1.221 230 L HN 0.729 nan 8.230 nan 0.000 0.418 231 R N 4.100 124.570 120.500 -0.050 0.000 2.744 231 R HA 0.465 4.807 4.340 0.003 0.000 0.279 231 R C -0.740 175.287 176.300 -0.454 0.000 0.977 231 R CA -1.137 54.842 56.100 -0.202 0.000 0.906 231 R CB 2.071 32.322 30.300 -0.080 0.000 1.197 231 R HN 0.583 nan 8.270 nan 0.000 0.463 232 R N 1.084 121.085 120.500 -0.832 0.000 2.523 232 R HA -0.028 4.314 4.340 0.003 0.000 0.281 232 R C 0.230 176.346 176.300 -0.307 0.000 0.969 232 R CA 0.608 56.292 56.100 -0.693 0.000 1.093 232 R CB 0.533 30.483 30.300 -0.583 0.000 0.917 232 R HN 0.496 nan 8.270 nan 0.000 0.408 233 S N 0.000 115.566 115.700 -0.224 0.000 2.498 233 S HA 0.000 4.472 4.470 0.003 0.000 0.327 233 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 233 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517