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 3ijt_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMKFSFEL AVNTKKEDAW TYYSQVNQWF VWEGDLEQIS LEGEFTTGQK DATA SEQUENCE GKMKMEDMPE LAFTLVEVRE NQCFSDLTAT PFGNVLFEHE ILENPDGTIS DATA SEQUENCE LRHSVSLTDS DTTEEALAFL KQIFADVPES VGKLKQILET 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.301 176.300 0.001 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 -2 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 -1 G N 0.045 108.850 108.800 0.007 0.000 3.690 -1 G HA2 0.144 4.104 3.960 0.000 0.000 0.283 -1 G HA3 0.144 4.104 3.960 0.000 0.000 0.283 -1 G C -0.322 174.584 174.900 0.010 0.000 1.057 -1 G CA -0.078 45.029 45.100 0.012 0.000 0.821 -1 G HN 0.275 nan 8.290 nan 0.000 0.526 0 S N 1.234 116.933 115.700 -0.003 0.000 2.562 0 S HA 0.529 4.999 4.470 0.000 0.000 0.281 0 S C 0.210 174.790 174.600 -0.034 0.000 1.333 0 S CA 0.125 58.317 58.200 -0.014 0.000 1.052 0 S CB 0.618 63.803 63.200 -0.024 0.000 0.884 0 S HN 0.537 nan 8.310 nan 0.000 0.506 1 M N 1.996 121.572 119.600 -0.040 0.000 2.378 1 M HA 0.632 5.113 4.480 0.000 0.000 0.289 1 M C -1.292 174.945 176.300 -0.106 0.000 1.136 1 M CA -0.811 54.438 55.300 -0.085 0.000 0.917 1 M CB 2.106 34.669 32.600 -0.063 0.000 1.669 1 M HN 0.413 nan 8.290 nan 0.000 0.461 2 K N 2.941 123.217 120.400 -0.206 0.000 2.513 2 K HA 0.594 4.914 4.320 0.000 0.000 0.251 2 K C -2.311 174.043 176.600 -0.410 0.000 0.939 2 K CA -0.404 55.754 56.287 -0.215 0.000 0.793 2 K CB 2.233 34.631 32.500 -0.169 0.000 1.241 2 K HN 0.789 nan 8.250 nan 0.000 0.431 3 F N 1.291 120.958 119.950 -0.471 0.000 2.404 3 F HA 0.372 4.899 4.527 0.000 0.000 0.339 3 F C 0.353 175.746 175.800 -0.679 0.000 1.105 3 F CA -0.127 57.392 58.000 -0.801 0.000 1.087 3 F CB 2.112 40.160 39.000 -1.587 0.000 1.143 3 F HN 0.303 nan 8.300 nan 0.000 0.491 4 S N 3.097 118.619 115.700 -0.297 0.000 2.548 4 S HA 0.605 5.075 4.470 0.000 0.000 0.286 4 S C -1.716 173.117 174.600 0.389 0.000 1.098 4 S CA -0.593 57.627 58.200 0.033 0.000 0.930 4 S CB 1.831 65.027 63.200 -0.007 0.000 1.070 4 S HN 0.423 nan 8.310 nan 0.000 0.480 5 F N 2.339 122.494 119.950 0.342 0.000 2.518 5 F HA 0.543 5.070 4.527 0.000 0.000 0.323 5 F C -0.476 175.392 175.800 0.114 0.000 1.129 5 F CA -0.578 57.578 58.000 0.261 0.000 0.920 5 F CB 1.256 40.389 39.000 0.223 0.000 1.160 5 F HN 0.606 nan 8.300 nan 0.000 0.440 6 E N 6.228 126.052 120.200 -0.627 0.000 2.187 6 E HA 0.544 4.894 4.350 0.000 0.000 0.268 6 E C -2.214 173.913 176.600 -0.789 0.000 0.896 6 E CA -0.976 55.108 56.400 -0.526 0.000 0.766 6 E CB 1.879 31.434 29.700 -0.241 0.000 1.142 6 E HN 0.687 nan 8.360 nan 0.000 0.408 7 L N 3.674 124.579 121.223 -0.530 0.000 2.409 7 L HA 0.608 4.948 4.340 0.000 0.000 0.272 7 L C -1.116 175.651 176.870 -0.173 0.000 0.980 7 L CA -0.365 54.258 54.840 -0.363 0.000 0.826 7 L CB 1.617 43.531 42.059 -0.242 0.000 1.268 7 L HN 0.619 nan 8.230 nan 0.000 0.407 8 A N 4.487 127.233 122.820 -0.123 0.000 2.366 8 A HA 0.630 4.950 4.320 0.000 0.000 0.272 8 A C -0.594 176.959 177.584 -0.051 0.000 1.135 8 A CA 0.044 52.037 52.037 -0.072 0.000 0.804 8 A CB 0.748 19.714 19.000 -0.057 0.000 1.064 8 A HN 1.169 nan 8.150 nan 0.000 0.499 9 V N 2.297 122.188 119.914 -0.039 0.000 2.876 9 V HA 0.608 4.729 4.120 0.000 0.000 0.312 9 V C -0.514 175.570 176.094 -0.018 0.000 1.085 9 V CA -0.965 61.318 62.300 -0.029 0.000 0.945 9 V CB 2.129 33.931 31.823 -0.035 0.000 1.017 9 V HN 0.872 nan 8.190 nan 0.000 0.428 10 N N 3.758 122.451 118.700 -0.012 0.000 3.034 10 N HA 0.517 5.257 4.740 0.000 0.000 0.265 10 N C -0.311 175.199 175.510 -0.001 0.000 1.166 10 N CA 0.742 53.788 53.050 -0.006 0.000 1.081 10 N CB -0.197 38.288 38.487 -0.004 0.000 1.378 10 N HN 1.229 nan 8.380 nan 0.000 0.520 11 T N -1.511 113.043 114.554 0.001 0.000 2.653 11 T HA 0.457 4.807 4.350 0.000 0.000 0.306 11 T C -1.087 173.619 174.700 0.009 0.000 1.426 11 T CA -0.855 61.250 62.100 0.008 0.000 1.008 11 T CB 0.847 69.725 68.868 0.016 0.000 1.692 11 T HN 0.021 nan 8.240 nan 0.000 0.483 12 K N 1.384 121.794 120.400 0.016 0.000 2.130 12 K HA 0.429 4.749 4.320 0.000 0.000 0.268 12 K C 1.421 178.034 176.600 0.022 0.000 0.983 12 K CA -0.718 55.578 56.287 0.016 0.000 0.893 12 K CB 1.363 33.872 32.500 0.016 0.000 1.066 12 K HN 0.752 nan 8.250 nan 0.000 0.450 13 K N 1.244 121.657 120.400 0.023 0.000 2.152 13 K HA -0.234 4.086 4.320 0.000 0.000 0.206 13 K C 0.555 177.196 176.600 0.070 0.000 1.048 13 K CA 1.725 58.035 56.287 0.039 0.000 0.933 13 K CB 0.042 32.558 32.500 0.027 0.000 0.721 13 K HN 0.421 nan 8.250 nan 0.000 0.447 14 E N 1.378 121.609 120.200 0.052 0.000 2.106 14 E HA -0.135 4.215 4.350 0.000 0.000 0.192 14 E C 1.687 178.340 176.600 0.089 0.000 0.984 14 E CA 1.456 57.905 56.400 0.081 0.000 0.806 14 E CB -0.098 29.626 29.700 0.039 0.000 0.750 14 E HN 0.385 nan 8.360 nan 0.000 0.458 15 D N 0.200 120.626 120.400 0.045 0.000 2.123 15 D HA -0.065 4.575 4.640 0.000 0.000 0.200 15 D C 1.900 178.212 176.300 0.019 0.000 0.976 15 D CA 1.266 55.277 54.000 0.019 0.000 0.831 15 D CB -0.198 40.626 40.800 0.040 0.000 0.974 15 D HN 0.190 nan 8.370 nan 0.000 0.469 16 A N 1.347 124.179 122.820 0.020 0.000 1.908 16 A HA -0.196 4.124 4.320 0.000 0.000 0.218 16 A C 2.116 179.567 177.584 -0.222 0.000 1.181 16 A CA 1.118 53.099 52.037 -0.093 0.000 0.627 16 A CB -1.359 17.552 19.000 -0.147 0.000 0.818 16 A HN 0.460 nan 8.150 nan 0.000 0.445 17 W N 1.155 122.307 121.300 -0.247 0.000 2.364 17 W HA -0.177 4.483 4.660 0.000 0.000 0.281 17 W C 1.578 177.988 176.519 -0.182 0.000 1.219 17 W CA 1.907 59.142 57.345 -0.184 0.000 1.220 17 W CB -0.303 29.123 29.460 -0.057 0.000 1.127 17 W HN 0.386 nan 8.180 nan 0.000 0.556 18 T N 0.094 114.501 114.554 -0.246 0.000 2.746 18 T HA -0.250 4.100 4.350 0.000 0.000 0.267 18 T C 1.238 175.668 174.700 -0.450 0.000 1.039 18 T CA 1.786 63.646 62.100 -0.401 0.000 1.142 18 T CB -0.748 67.829 68.868 -0.485 0.000 0.866 18 T HN 0.209 nan 8.240 nan 0.000 0.444 19 Y N -0.574 119.633 120.300 -0.155 0.000 2.439 19 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 19 Y C 2.145 178.205 175.900 0.267 0.000 1.130 19 Y CA 0.382 58.525 58.100 0.071 0.000 1.254 19 Y CB -0.162 38.312 38.460 0.024 0.000 1.000 19 Y HN 0.204 nan 8.280 nan 0.000 0.554 20 Y N -0.525 119.663 120.300 -0.185 0.000 2.201 20 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 20 Y C 2.653 177.968 175.900 -0.976 0.000 1.119 20 Y CA 0.700 58.537 58.100 -0.438 0.000 1.127 20 Y CB -1.165 36.903 38.460 -0.653 0.000 1.019 20 Y HN 0.084 nan 8.280 nan 0.000 0.514 21 S N -0.676 114.235 115.700 -1.315 0.000 2.561 21 S HA -0.006 4.464 4.470 0.000 0.000 0.225 21 S C 0.554 174.521 174.600 -1.054 0.000 0.977 21 S CA 0.181 57.245 58.200 -1.894 0.000 0.926 21 S CB -0.162 62.200 63.200 -1.398 0.000 0.769 21 S HN 0.188 nan 8.310 nan 0.000 0.533 22 Q N 1.408 120.872 119.800 -0.560 0.000 2.509 22 Q HA 0.394 4.734 4.340 0.000 0.000 0.236 22 Q C 0.867 176.684 176.000 -0.306 0.000 1.073 22 Q CA -0.215 55.398 55.803 -0.318 0.000 0.867 22 Q CB 1.447 30.072 28.738 -0.188 0.000 1.181 22 Q HN 0.178 nan 8.270 nan 0.000 0.526 23 V N 2.523 122.122 119.914 -0.525 0.000 2.380 23 V HA -0.321 3.799 4.120 0.000 0.000 0.251 23 V C 1.803 177.529 176.094 -0.613 0.000 1.063 23 V CA 2.311 63.990 62.300 -1.034 0.000 1.055 23 V CB -0.232 31.114 31.823 -0.795 0.000 0.657 23 V HN 0.712 nan 8.190 nan 0.000 0.455 24 N N 0.278 118.836 118.700 -0.236 0.000 2.519 24 N HA -0.197 4.543 4.740 0.000 0.000 0.186 24 N C 1.358 176.962 175.510 0.158 0.000 1.062 24 N CA 0.985 54.036 53.050 0.001 0.000 0.910 24 N CB -0.373 38.122 38.487 0.013 0.000 0.958 24 N HN 0.629 nan 8.380 nan 0.000 0.445 25 Q N -1.321 118.563 119.800 0.140 0.000 2.198 25 Q HA 0.118 4.458 4.340 0.000 0.000 0.209 25 Q C 0.249 176.488 176.000 0.398 0.000 0.848 25 Q CA -0.417 55.575 55.803 0.315 0.000 0.974 25 Q CB 0.024 28.960 28.738 0.331 0.000 1.115 25 Q HN 0.322 nan 8.270 nan 0.000 0.494 26 W N -0.457 120.733 121.300 -0.183 0.000 2.525 26 W HA -0.004 4.656 4.660 0.000 0.000 0.259 26 W C 1.122 177.193 176.519 -0.746 0.000 1.253 26 W CA 0.220 57.122 57.345 -0.739 0.000 1.262 26 W CB -0.456 28.504 29.460 -0.833 0.000 1.122 26 W HN 0.194 nan 8.180 nan 0.000 0.607 27 F N 0.263 120.175 119.950 -0.064 0.000 2.234 27 F HA -0.204 4.323 4.527 0.000 0.000 0.299 27 F C 2.421 178.186 175.800 -0.059 0.000 1.087 27 F CA 1.693 59.648 58.000 -0.074 0.000 1.340 27 F CB -1.252 37.734 39.000 -0.022 0.000 1.031 27 F HN -0.185 nan 8.300 nan 0.000 0.500 28 V N -1.052 118.971 119.914 0.182 0.000 2.626 28 V HA -0.185 3.935 4.120 0.000 0.000 0.252 28 V C 1.554 177.745 176.094 0.162 0.000 1.067 28 V CA 1.847 64.246 62.300 0.166 0.000 1.081 28 V CB -0.748 31.192 31.823 0.196 0.000 0.686 28 V HN 0.640 nan 8.190 nan 0.000 0.468 29 W N 0.019 121.329 121.300 0.018 0.000 2.835 29 W HA 0.470 5.130 4.660 0.000 0.000 0.278 29 W C 0.570 177.064 176.519 -0.042 0.000 1.075 29 W CA 0.184 57.512 57.345 -0.029 0.000 1.439 29 W CB -0.114 29.323 29.460 -0.039 0.000 0.927 29 W HN 0.296 nan 8.180 nan 0.000 0.604 30 E N 2.679 122.548 120.200 -0.552 0.000 2.003 30 E HA 0.373 4.723 4.350 0.000 0.000 0.279 30 E C 0.657 177.135 176.600 -0.203 0.000 1.132 30 E CA 0.006 56.115 56.400 -0.485 0.000 0.888 30 E CB 0.483 29.722 29.700 -0.767 0.000 1.056 30 E HN 0.183 nan 8.360 nan 0.000 0.399 31 G N 4.039 112.786 108.800 -0.088 0.000 2.353 31 G HA2 0.038 3.998 3.960 0.000 0.000 0.239 31 G HA3 0.038 3.998 3.960 0.000 0.000 0.239 31 G C -0.083 174.787 174.900 -0.051 0.000 1.295 31 G CA 0.038 45.112 45.100 -0.043 0.000 0.884 31 G HN 0.778 nan 8.290 nan 0.000 0.537 32 D N -1.356 119.036 120.400 -0.013 0.000 3.028 32 D HA -0.173 4.467 4.640 0.000 0.000 0.207 32 D C 0.638 176.940 176.300 0.004 0.000 1.100 32 D CA 0.740 54.741 54.000 0.002 0.000 0.995 32 D CB -1.120 39.674 40.800 -0.011 0.000 1.108 32 D HN 0.409 nan 8.370 nan 0.000 0.421 33 L N 1.337 122.540 121.223 -0.034 0.000 2.455 33 L HA 0.125 4.465 4.340 0.000 0.000 0.272 33 L C 1.479 178.438 176.870 0.149 0.000 1.174 33 L CA 1.112 55.889 54.840 -0.106 0.000 0.869 33 L CB 0.671 42.448 42.059 -0.470 0.000 1.130 33 L HN 0.077 nan 8.230 nan 0.000 0.474 34 E N 2.855 123.144 120.200 0.149 0.000 2.207 34 E HA 0.088 4.438 4.350 0.000 0.000 0.197 34 E C -0.389 176.440 176.600 0.380 0.000 0.914 34 E CA 0.152 56.708 56.400 0.261 0.000 0.914 34 E CB 0.417 30.191 29.700 0.123 0.000 0.893 34 E HN 0.789 nan 8.360 nan 0.000 0.479 35 Q N 0.385 120.318 119.800 0.221 0.000 2.416 35 Q HA 0.558 4.899 4.340 0.000 0.000 0.281 35 Q C -1.512 174.531 176.000 0.071 0.000 1.067 35 Q CA -0.918 55.027 55.803 0.235 0.000 0.809 35 Q CB 2.156 30.978 28.738 0.140 0.000 1.418 35 Q HN 0.133 nan 8.270 nan 0.000 0.411 36 I N 1.342 121.947 120.570 0.059 0.000 2.752 36 I HA 0.665 4.835 4.170 0.000 0.000 0.295 36 I C -1.772 174.327 176.117 -0.029 0.000 1.219 36 I CA 0.021 61.288 61.300 -0.054 0.000 1.030 36 I CB 2.597 40.422 38.000 -0.292 0.000 1.259 36 I HN 0.960 nan 8.210 nan 0.000 0.423 37 S N 6.275 121.959 115.700 -0.027 0.000 2.565 37 S HA 0.868 5.338 4.470 0.000 0.000 0.269 37 S C -1.958 172.588 174.600 -0.089 0.000 1.153 37 S CA -0.763 57.404 58.200 -0.056 0.000 0.835 37 S CB 1.746 64.925 63.200 -0.036 0.000 1.122 37 S HN 0.766 nan 8.310 nan 0.000 0.462 38 L N 0.853 122.013 121.223 -0.105 0.000 2.436 38 L HA 0.563 4.903 4.340 0.000 0.000 0.268 38 L C 0.180 176.986 176.870 -0.107 0.000 0.974 38 L CA -0.185 54.576 54.840 -0.131 0.000 0.826 38 L CB 1.997 44.008 42.059 -0.080 0.000 1.291 38 L HN 0.957 nan 8.230 nan 0.000 0.406 39 E N 2.984 123.106 120.200 -0.130 0.000 2.382 39 E HA 0.364 4.714 4.350 0.000 0.000 0.190 39 E C 0.420 176.983 176.600 -0.061 0.000 1.125 39 E CA 0.537 56.882 56.400 -0.092 0.000 0.929 39 E CB 0.132 29.771 29.700 -0.102 0.000 1.053 39 E HN 0.841 nan 8.360 nan 0.000 0.475 40 G N 0.136 108.908 108.800 -0.048 0.000 2.455 40 G HA2 -0.064 3.896 3.960 0.000 0.000 0.223 40 G HA3 -0.064 3.896 3.960 0.000 0.000 0.223 40 G C -1.269 173.633 174.900 0.004 0.000 1.226 40 G CA -0.939 44.148 45.100 -0.021 0.000 0.948 40 G HN -0.006 nan 8.290 nan 0.000 0.478 41 E N -0.180 120.033 120.200 0.023 0.000 2.390 41 E HA 0.285 4.635 4.350 0.000 0.000 0.261 41 E C -0.797 175.863 176.600 0.098 0.000 1.076 41 E CA -0.458 55.983 56.400 0.069 0.000 0.905 41 E CB 1.406 31.149 29.700 0.071 0.000 0.984 41 E HN 0.289 nan 8.360 nan 0.000 0.427 42 F N 2.891 122.845 119.950 0.008 0.000 2.613 42 F HA 0.035 4.562 4.527 0.000 0.000 0.341 42 F C 0.233 176.092 175.800 0.099 0.000 1.288 42 F CA 0.185 58.198 58.000 0.022 0.000 1.103 42 F CB -0.209 38.774 39.000 -0.028 0.000 1.423 42 F HN 0.184 nan 8.300 nan 0.000 0.651 43 T N 0.403 114.913 114.554 -0.073 0.000 2.868 43 T HA 0.305 4.655 4.350 0.000 0.000 0.306 43 T C -0.169 174.504 174.700 -0.045 0.000 1.224 43 T CA -1.023 61.084 62.100 0.012 0.000 1.012 43 T CB 1.172 70.078 68.868 0.064 0.000 1.221 43 T HN 0.091 nan 8.240 nan 0.000 0.499 44 T N 2.051 116.621 114.554 0.026 0.000 2.765 44 T HA 0.374 4.724 4.350 0.000 0.000 0.275 44 T C 1.637 176.346 174.700 0.015 0.000 1.007 44 T CA 1.667 63.788 62.100 0.036 0.000 1.175 44 T CB -0.549 68.358 68.868 0.064 0.000 0.993 44 T HN 1.788 nan 8.240 nan 0.000 0.510 45 G N 2.785 111.592 108.800 0.011 0.000 2.213 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 45 G C 0.119 175.004 174.900 -0.024 0.000 0.992 45 G CA 0.020 45.123 45.100 0.004 0.000 0.632 45 G HN 0.760 nan 8.290 nan 0.000 0.511 46 Q N 1.218 120.986 119.800 -0.053 0.000 2.364 46 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 46 Q C 0.376 176.298 176.000 -0.129 0.000 0.999 46 Q CA 0.365 56.116 55.803 -0.088 0.000 0.886 46 Q CB 0.578 29.251 28.738 -0.109 0.000 1.243 46 Q HN 0.522 nan 8.270 nan 0.000 0.415 47 K N 1.640 121.937 120.400 -0.172 0.000 2.138 47 K HA 0.761 5.081 4.320 0.000 0.000 0.263 47 K C -0.604 175.726 176.600 -0.449 0.000 0.965 47 K CA -0.428 55.688 56.287 -0.284 0.000 0.868 47 K CB 1.030 33.417 32.500 -0.188 0.000 1.083 47 K HN 0.734 nan 8.250 nan 0.000 0.443 48 G N 2.001 110.272 108.800 -0.883 0.000 2.866 48 G HA2 0.489 4.449 3.960 0.000 0.000 0.289 48 G HA3 0.489 4.449 3.960 0.000 0.000 0.289 48 G C -1.570 172.871 174.900 -0.765 0.000 1.396 48 G CA -0.683 43.874 45.100 -0.905 0.000 0.848 48 G HN 0.430 nan 8.290 nan 0.000 0.515 49 K N -0.055 120.171 120.400 -0.290 0.000 2.427 49 K HA 0.593 4.913 4.320 0.000 0.000 0.252 49 K C -1.095 175.641 176.600 0.225 0.000 0.931 49 K CA -0.591 55.700 56.287 0.005 0.000 0.793 49 K CB 2.556 35.047 32.500 -0.016 0.000 1.211 49 K HN 0.633 nan 8.250 nan 0.000 0.426 50 M N 1.528 121.296 119.600 0.280 0.000 2.501 50 M HA 0.406 4.886 4.480 0.000 0.000 0.293 50 M C -1.872 174.497 176.300 0.114 0.000 1.192 50 M CA -0.547 54.875 55.300 0.203 0.000 0.886 50 M CB 2.488 35.221 32.600 0.222 0.000 1.710 50 M HN 0.504 nan 8.290 nan 0.000 0.457 51 K N 4.773 125.209 120.400 0.060 0.000 2.553 51 K HA 0.447 4.767 4.320 0.000 0.000 0.250 51 K C -1.650 174.969 176.600 0.031 0.000 0.953 51 K CA -0.653 55.667 56.287 0.054 0.000 0.800 51 K CB 1.703 34.240 32.500 0.062 0.000 1.243 51 K HN 0.736 nan 8.250 nan 0.000 0.435 52 M N 2.115 121.731 119.600 0.027 0.000 2.359 52 M HA 0.287 4.767 4.480 0.000 0.000 0.322 52 M C 0.225 176.545 176.300 0.033 0.000 1.166 52 M CA -0.534 54.776 55.300 0.016 0.000 1.067 52 M CB 0.734 33.337 32.600 0.004 0.000 1.523 52 M HN 0.462 nan 8.290 nan 0.000 0.467 53 E N 1.817 122.037 120.200 0.034 0.000 2.529 53 E HA -0.041 4.309 4.350 0.000 0.000 0.259 53 E C -0.421 176.197 176.600 0.030 0.000 0.966 53 E CA 0.606 57.027 56.400 0.035 0.000 0.937 53 E CB 0.018 29.737 29.700 0.032 0.000 0.923 53 E HN 0.510 nan 8.360 nan 0.000 0.468 54 D N 1.496 121.915 120.400 0.031 0.000 2.870 54 D HA -0.181 4.459 4.640 0.000 0.000 0.228 54 D C -0.334 175.987 176.300 0.035 0.000 1.147 54 D CA 0.938 54.956 54.000 0.030 0.000 0.757 54 D CB -0.601 40.214 40.800 0.025 0.000 1.091 54 D HN 0.280 nan 8.370 nan 0.000 0.429 55 M N -1.233 118.391 119.600 0.040 0.000 2.470 55 M HA 0.358 4.838 4.480 0.000 0.000 0.285 55 M C -2.540 173.791 176.300 0.051 0.000 1.213 55 M CA -1.770 53.559 55.300 0.048 0.000 0.901 55 M CB 1.919 34.550 32.600 0.052 0.000 1.718 55 M HN -0.396 nan 8.290 nan 0.000 0.469 56 P HA 0.107 nan 4.420 nan 0.000 0.268 56 P C -0.627 176.712 177.300 0.065 0.000 1.205 56 P CA -0.094 63.039 63.100 0.056 0.000 0.771 56 P CB 0.215 31.950 31.700 0.058 0.000 0.858 57 E N 2.341 122.578 120.200 0.061 0.000 2.398 57 E HA 0.298 4.648 4.350 0.000 0.000 0.263 57 E C -1.057 175.595 176.600 0.087 0.000 1.046 57 E CA -0.503 55.941 56.400 0.073 0.000 0.908 57 E CB 0.310 30.047 29.700 0.062 0.000 0.963 57 E HN 0.127 nan 8.360 nan 0.000 0.431 58 L N 2.580 123.875 121.223 0.120 0.000 2.385 58 L HA 0.545 4.885 4.340 0.000 0.000 0.273 58 L C -0.799 176.183 176.870 0.186 0.000 0.990 58 L CA -0.700 54.228 54.840 0.146 0.000 0.821 58 L CB 1.532 43.690 42.059 0.165 0.000 1.279 58 L HN 0.821 nan 8.230 nan 0.000 0.412 59 A N 4.416 127.315 122.820 0.131 0.000 2.425 59 A HA 0.602 4.922 4.320 0.000 0.000 0.249 59 A C -0.720 176.984 177.584 0.200 0.000 1.084 59 A CA -0.036 52.050 52.037 0.081 0.000 0.781 59 A CB -0.243 18.768 19.000 0.018 0.000 1.019 59 A HN 0.702 nan 8.150 nan 0.000 0.490 60 F N -0.789 119.199 119.950 0.064 0.000 2.626 60 F HA 0.814 5.341 4.527 0.000 0.000 0.311 60 F C -0.433 175.409 175.800 0.070 0.000 1.088 60 F CA -0.744 57.310 58.000 0.089 0.000 0.949 60 F CB 1.481 40.560 39.000 0.133 0.000 1.322 60 F HN 0.350 nan 8.300 nan 0.000 0.461 61 T N 3.053 117.766 114.554 0.264 0.000 2.861 61 T HA 0.491 4.841 4.350 0.000 0.000 0.287 61 T C -0.587 174.270 174.700 0.262 0.000 1.003 61 T CA -0.621 61.559 62.100 0.134 0.000 0.977 61 T CB 1.542 70.456 68.868 0.076 0.000 0.996 61 T HN 0.627 nan 8.240 nan 0.000 0.448 62 L N 3.606 124.937 121.223 0.180 0.000 2.418 62 L HA 0.208 4.548 4.340 0.000 0.000 0.274 62 L C 1.244 178.191 176.870 0.129 0.000 1.135 62 L CA -0.261 54.681 54.840 0.169 0.000 0.870 62 L CB 0.666 42.705 42.059 -0.035 0.000 1.154 62 L HN 0.544 nan 8.230 nan 0.000 0.462 63 V N 2.325 122.341 119.914 0.170 0.000 2.575 63 V HA -0.005 4.115 4.120 0.000 0.000 0.242 63 V C 0.973 177.139 176.094 0.120 0.000 1.045 63 V CA 1.049 63.426 62.300 0.129 0.000 1.065 63 V CB 0.087 31.985 31.823 0.124 0.000 0.717 63 V HN 0.858 nan 8.190 nan 0.000 0.467 64 E N 0.466 120.761 120.200 0.159 0.000 3.191 64 E HA 0.202 4.552 4.350 0.000 0.000 0.303 64 E C -1.440 175.300 176.600 0.234 0.000 1.197 64 E CA -0.154 56.340 56.400 0.157 0.000 0.901 64 E CB 1.342 31.118 29.700 0.126 0.000 1.446 64 E HN 0.193 nan 8.360 nan 0.000 0.385 65 V N 3.392 123.453 119.914 0.246 0.000 2.439 65 V HA 0.278 4.398 4.120 0.000 0.000 0.271 65 V C 0.380 176.662 176.094 0.313 0.000 1.040 65 V CA 0.266 62.800 62.300 0.389 0.000 1.002 65 V CB 0.548 32.556 31.823 0.309 0.000 1.000 65 V HN 0.403 nan 8.190 nan 0.000 0.477 66 R N 3.710 124.399 120.500 0.316 0.000 2.473 66 R HA 0.306 4.646 4.340 0.000 0.000 0.303 66 R C -0.201 175.949 176.300 -0.249 0.000 1.002 66 R CA -0.655 55.490 56.100 0.075 0.000 0.884 66 R CB 2.051 32.386 30.300 0.058 0.000 1.173 66 R HN 0.854 nan 8.270 nan 0.000 0.464 67 E N 2.525 122.496 120.200 -0.382 0.000 2.529 67 E HA -0.153 4.197 4.350 0.000 0.000 0.259 67 E C -0.301 175.609 176.600 -1.150 0.000 0.966 67 E CA 0.741 56.515 56.400 -1.044 0.000 0.937 67 E CB 0.212 29.631 29.700 -0.469 0.000 0.923 67 E HN 0.701 nan 8.360 nan 0.000 0.468 68 N N 2.213 119.788 118.700 -1.875 0.000 2.936 68 N HA -0.259 4.482 4.740 0.000 0.000 0.236 68 N C 0.386 175.749 175.510 -0.244 0.000 0.930 68 N CA 1.329 53.973 53.050 -0.677 0.000 0.966 68 N CB -0.521 37.735 38.487 -0.384 0.000 1.090 68 N HN 0.633 nan 8.380 nan 0.000 0.592 69 Q N -1.353 118.301 119.800 -0.243 0.000 2.589 69 Q HA 0.326 4.666 4.340 0.000 0.000 0.216 69 Q C 0.004 176.165 176.000 0.269 0.000 0.774 69 Q CA 1.207 57.031 55.803 0.035 0.000 0.909 69 Q CB 1.476 30.201 28.738 -0.021 0.000 1.283 69 Q HN 0.517 nan 8.270 nan 0.000 0.597 70 C N -0.838 118.692 119.300 0.383 0.000 3.307 70 C HA 0.830 5.290 4.460 0.000 0.000 0.333 70 C C -1.571 173.853 174.990 0.722 0.000 1.291 70 C CA -1.344 57.973 59.018 0.499 0.000 1.273 70 C CB 0.708 28.602 27.740 0.257 0.000 1.580 70 C HN 0.444 nan 8.230 nan 0.000 0.481 71 F N 0.405 120.614 119.950 0.430 0.000 2.619 71 F HA 0.861 5.388 4.527 0.000 0.000 0.308 71 F C -0.789 175.195 175.800 0.306 0.000 1.097 71 F CA -0.496 57.728 58.000 0.374 0.000 0.953 71 F CB 1.386 40.672 39.000 0.478 0.000 1.287 71 F HN 0.741 nan 8.300 nan 0.000 0.446 72 S N 1.365 117.173 115.700 0.180 0.000 2.542 72 S HA 0.619 5.089 4.470 0.000 0.000 0.293 72 S C -1.717 173.034 174.600 0.250 0.000 1.089 72 S CA -0.752 57.488 58.200 0.067 0.000 0.961 72 S CB 1.896 65.143 63.200 0.078 0.000 1.062 72 S HN 0.839 nan 8.310 nan 0.000 0.483 73 D N 0.068 120.609 120.400 0.235 0.000 2.575 73 D HA 0.626 5.266 4.640 0.000 0.000 0.236 73 D C -1.243 175.211 176.300 0.256 0.000 1.075 73 D CA -0.754 53.435 54.000 0.316 0.000 0.860 73 D CB 0.954 41.959 40.800 0.342 0.000 1.475 73 D HN 0.236 nan 8.370 nan 0.000 0.474 74 L N 1.777 123.162 121.223 0.270 0.000 2.333 74 L HA 0.688 5.028 4.340 0.000 0.000 0.280 74 L C -0.731 176.287 176.870 0.246 0.000 1.004 74 L CA 0.000 54.969 54.840 0.214 0.000 0.820 74 L CB 1.778 43.936 42.059 0.166 0.000 1.247 74 L HN 0.832 nan 8.230 nan 0.000 0.416 75 T N 2.017 116.703 114.554 0.220 0.000 2.876 75 T HA 0.884 5.234 4.350 0.000 0.000 0.289 75 T C -0.298 174.513 174.700 0.185 0.000 1.014 75 T CA -0.567 61.666 62.100 0.220 0.000 0.986 75 T CB 1.590 70.597 68.868 0.231 0.000 1.021 75 T HN 0.823 nan 8.240 nan 0.000 0.458 76 A N 2.607 125.524 122.820 0.162 0.000 2.363 76 A HA 0.744 5.064 4.320 0.000 0.000 0.270 76 A C 0.781 178.465 177.584 0.166 0.000 1.121 76 A CA -0.270 51.852 52.037 0.141 0.000 0.800 76 A CB -0.067 18.993 19.000 0.101 0.000 1.052 76 A HN 1.439 nan 8.150 nan 0.000 0.493 77 T N -0.604 114.058 114.554 0.180 0.000 2.838 77 T HA 0.639 4.989 4.350 0.000 0.000 0.292 77 T C -2.298 172.457 174.700 0.092 0.000 1.113 77 T CA -1.395 60.833 62.100 0.213 0.000 1.008 77 T CB 1.136 70.263 68.868 0.432 0.000 1.259 77 T HN 0.183 nan 8.240 nan 0.000 0.520 78 P HA -0.020 nan 4.420 nan 0.000 0.217 78 P C 0.473 177.543 177.300 -0.382 0.000 1.151 78 P CA 1.272 64.224 63.100 -0.246 0.000 0.849 78 P CB -0.166 31.297 31.700 -0.396 0.000 0.787 79 F N -1.371 118.453 119.950 -0.209 0.000 2.660 79 F HA 0.428 4.955 4.527 0.000 0.000 0.297 79 F C 1.712 177.513 175.800 0.001 0.000 1.132 79 F CA 0.425 58.356 58.000 -0.116 0.000 1.372 79 F CB -0.458 38.458 39.000 -0.140 0.000 1.003 79 F HN -0.023 nan 8.300 nan 0.000 0.524 80 G N 0.737 109.609 108.800 0.119 0.000 2.587 80 G HA2 -0.251 3.710 3.960 0.000 0.000 0.212 80 G HA3 -0.251 3.710 3.960 0.000 0.000 0.212 80 G C -0.529 174.461 174.900 0.150 0.000 1.327 80 G CA -0.987 44.178 45.100 0.108 0.000 0.898 80 G HN 0.308 nan 8.290 nan 0.000 0.551 81 N N -0.261 118.514 118.700 0.125 0.000 2.442 81 N HA 0.395 5.135 4.740 0.000 0.000 0.265 81 N C -0.024 175.572 175.510 0.143 0.000 1.138 81 N CA -0.393 52.736 53.050 0.131 0.000 0.956 81 N CB 1.518 40.066 38.487 0.102 0.000 1.067 81 N HN 0.475 nan 8.380 nan 0.000 0.474 82 V N 3.746 123.761 119.914 0.167 0.000 2.432 82 V HA 0.171 4.291 4.120 0.000 0.000 0.275 82 V C -0.035 176.129 176.094 0.118 0.000 1.043 82 V CA -0.553 61.830 62.300 0.138 0.000 0.925 82 V CB 1.022 32.938 31.823 0.155 0.000 0.985 82 V HN 0.449 nan 8.190 nan 0.000 0.466 83 L N 6.556 127.819 121.223 0.066 0.000 2.272 83 L HA 0.535 4.875 4.340 0.000 0.000 0.289 83 L C -0.863 176.017 176.870 0.016 0.000 1.032 83 L CA 0.161 55.039 54.840 0.063 0.000 0.810 83 L CB 0.757 42.836 42.059 0.034 0.000 1.205 83 L HN 0.534 nan 8.230 nan 0.000 0.422 84 F N 4.210 124.113 119.950 -0.077 0.000 2.427 84 F HA 0.482 5.009 4.527 0.000 0.000 0.346 84 F C 0.058 175.606 175.800 -0.420 0.000 1.120 84 F CA -0.463 57.406 58.000 -0.219 0.000 1.033 84 F CB 1.055 39.946 39.000 -0.182 0.000 1.126 84 F HN 0.532 nan 8.300 nan 0.000 0.462 85 E N 4.531 124.625 120.200 -0.177 0.000 2.212 85 E HA 0.337 4.687 4.350 0.000 0.000 0.268 85 E C -1.334 174.865 176.600 -0.667 0.000 0.902 85 E CA -0.894 55.303 56.400 -0.338 0.000 0.779 85 E CB 1.667 31.269 29.700 -0.164 0.000 1.172 85 E HN 0.562 nan 8.360 nan 0.000 0.409 86 H N 1.994 120.799 119.070 -0.443 0.000 2.823 86 H HA 0.331 4.887 4.556 0.000 0.000 0.332 86 H C -0.916 174.353 175.328 -0.099 0.000 0.980 86 H CA -0.556 55.180 56.048 -0.520 0.000 1.286 86 H CB 1.472 30.422 29.762 -1.354 0.000 1.541 86 H HN 0.463 nan 8.280 nan 0.000 0.521 87 E N 3.257 123.595 120.200 0.230 0.000 2.222 87 E HA 0.418 4.768 4.350 0.000 0.000 0.267 87 E C -0.421 176.367 176.600 0.313 0.000 0.884 87 E CA -0.758 55.797 56.400 0.258 0.000 0.764 87 E CB 2.741 32.528 29.700 0.145 0.000 1.169 87 E HN 0.436 nan 8.360 nan 0.000 0.413 88 I N 3.749 124.504 120.570 0.307 0.000 2.312 88 I HA 0.200 4.370 4.170 0.000 0.000 0.290 88 I C -0.780 175.409 176.117 0.120 0.000 1.008 88 I CA -0.701 60.725 61.300 0.212 0.000 1.226 88 I CB 0.357 38.487 38.000 0.216 0.000 1.371 88 I HN 0.197 nan 8.210 nan 0.000 0.468 89 L N 6.106 127.376 121.223 0.078 0.000 2.331 89 L HA 0.507 4.847 4.340 0.000 0.000 0.275 89 L C 0.196 177.080 176.870 0.024 0.000 1.022 89 L CA -0.638 54.228 54.840 0.043 0.000 0.812 89 L CB 1.261 43.335 42.059 0.026 0.000 1.257 89 L HN 0.582 nan 8.230 nan 0.000 0.435 90 E N 1.808 122.017 120.200 0.015 0.000 2.174 90 E HA 0.311 4.662 4.350 0.000 0.000 0.282 90 E C -0.777 175.822 176.600 -0.000 0.000 0.992 90 E CA -0.408 55.995 56.400 0.006 0.000 0.803 90 E CB 1.335 31.038 29.700 0.004 0.000 1.090 90 E HN 0.528 nan 8.360 nan 0.000 0.396 91 N N 3.271 121.968 118.700 -0.005 0.000 2.456 91 N HA 0.157 4.897 4.740 0.000 0.000 0.296 91 N C -1.962 173.544 175.510 -0.007 0.000 1.102 91 N CA -1.544 51.501 53.050 -0.009 0.000 0.924 91 N CB 1.277 39.755 38.487 -0.014 0.000 1.186 91 N HN 0.199 nan 8.380 nan 0.000 0.492 92 P HA -0.177 nan 4.420 nan 0.000 0.219 92 P C 0.401 177.697 177.300 -0.006 0.000 1.146 92 P CA 1.156 64.252 63.100 -0.007 0.000 0.808 92 P CB 0.058 31.754 31.700 -0.007 0.000 0.779 93 D N -1.956 118.440 120.400 -0.008 0.000 2.349 93 D HA 0.060 4.700 4.640 0.000 0.000 0.224 93 D C 1.466 177.762 176.300 -0.006 0.000 1.029 93 D CA 0.722 54.718 54.000 -0.007 0.000 0.879 93 D CB -0.672 40.123 40.800 -0.008 0.000 0.906 93 D HN 0.253 nan 8.370 nan 0.000 0.528 94 G N -0.007 108.789 108.800 -0.005 0.000 2.279 94 G HA2 -0.276 3.684 3.960 0.000 0.000 0.223 94 G HA3 -0.276 3.684 3.960 0.000 0.000 0.223 94 G C 0.621 175.519 174.900 -0.004 0.000 1.015 94 G CA 0.343 45.441 45.100 -0.004 0.000 0.621 94 G HN 0.790 nan 8.290 nan 0.000 0.506 95 T N 0.388 114.938 114.554 -0.007 0.000 2.748 95 T HA 0.586 4.936 4.350 0.000 0.000 0.304 95 T C 0.990 175.686 174.700 -0.007 0.000 1.041 95 T CA 0.171 62.266 62.100 -0.008 0.000 1.033 95 T CB 1.277 70.137 68.868 -0.013 0.000 0.995 95 T HN 1.400 nan 8.240 nan 0.000 0.536 96 I N -1.829 118.737 120.570 -0.006 0.000 2.822 96 I HA 0.743 4.913 4.170 0.000 0.000 0.312 96 I C -0.279 175.830 176.117 -0.013 0.000 1.011 96 I CA -1.077 60.221 61.300 -0.002 0.000 1.105 96 I CB 2.046 40.051 38.000 0.008 0.000 1.291 96 I HN 0.509 nan 8.210 nan 0.000 0.474 97 S N 3.304 118.999 115.700 -0.009 0.000 2.532 97 S HA 0.665 5.135 4.470 0.000 0.000 0.301 97 S C -0.521 174.080 174.600 0.001 0.000 1.083 97 S CA -0.721 57.462 58.200 -0.028 0.000 1.025 97 S CB 1.590 64.765 63.200 -0.041 0.000 1.056 97 S HN 0.438 nan 8.310 nan 0.000 0.494 98 L N 3.079 124.287 121.223 -0.025 0.000 2.287 98 L HA 0.584 4.924 4.340 0.000 0.000 0.287 98 L C 0.126 177.000 176.870 0.006 0.000 1.022 98 L CA -0.483 54.378 54.840 0.034 0.000 0.814 98 L CB 1.155 43.199 42.059 -0.025 0.000 1.217 98 L HN 0.446 nan 8.230 nan 0.000 0.420 99 R N 2.853 123.433 120.500 0.135 0.000 2.360 99 R HA 0.415 4.755 4.340 0.000 0.000 0.318 99 R C -0.994 175.503 176.300 0.328 0.000 0.950 99 R CA -0.482 55.695 56.100 0.129 0.000 0.837 99 R CB 0.778 31.117 30.300 0.064 0.000 1.165 99 R HN 0.637 nan 8.270 nan 0.000 0.458 100 H N 1.707 120.854 119.070 0.129 0.000 2.459 100 H HA 0.384 4.940 4.556 0.000 0.000 0.332 100 H C -0.650 174.734 175.328 0.094 0.000 1.094 100 H CA -0.968 55.158 56.048 0.130 0.000 1.224 100 H CB 2.094 32.029 29.762 0.289 0.000 1.449 100 H HN 0.477 nan 8.280 nan 0.000 0.484 101 S N 2.268 117.945 115.700 -0.040 0.000 2.536 101 S HA 0.356 4.826 4.470 0.000 0.000 0.287 101 S C -0.465 173.795 174.600 -0.566 0.000 1.101 101 S CA -0.891 57.194 58.200 -0.191 0.000 0.950 101 S CB 2.022 65.141 63.200 -0.135 0.000 1.056 101 S HN 0.494 nan 8.310 nan 0.000 0.481 102 V N 0.498 120.110 119.914 -0.504 0.000 2.540 102 V HA 0.994 5.114 4.120 0.000 0.000 0.302 102 V C -0.365 175.576 176.094 -0.254 0.000 1.035 102 V CA -0.682 61.286 62.300 -0.553 0.000 0.873 102 V CB 1.109 32.591 31.823 -0.569 0.000 0.992 102 V HN 0.939 nan 8.190 nan 0.000 0.428 103 S N 4.177 119.772 115.700 -0.176 0.000 2.564 103 S HA 0.798 5.268 4.470 0.000 0.000 0.274 103 S C -1.013 173.577 174.600 -0.018 0.000 1.124 103 S CA -0.897 57.256 58.200 -0.079 0.000 0.869 103 S CB 1.823 64.975 63.200 -0.079 0.000 1.105 103 S HN 0.811 nan 8.310 nan 0.000 0.472 104 L N 2.777 124.013 121.223 0.022 0.000 2.259 104 L HA 0.340 4.680 4.340 0.000 0.000 0.288 104 L C 1.372 178.276 176.870 0.058 0.000 1.051 104 L CA -0.476 54.409 54.840 0.075 0.000 0.824 104 L CB 0.877 43.004 42.059 0.113 0.000 1.206 104 L HN 0.961 nan 8.230 nan 0.000 0.429 105 T N 1.336 115.927 114.554 0.061 0.000 2.771 105 T HA -0.234 4.116 4.350 0.000 0.000 0.262 105 T C 0.126 174.851 174.700 0.042 0.000 1.027 105 T CA 2.148 64.276 62.100 0.047 0.000 1.159 105 T CB -0.413 68.490 68.868 0.058 0.000 0.844 105 T HN 0.880 nan 8.240 nan 0.000 0.478 106 D N -2.274 118.160 120.400 0.057 0.000 2.742 106 D HA 0.537 5.177 4.640 0.000 0.000 0.262 106 D C -1.208 175.134 176.300 0.070 0.000 1.240 106 D CA -0.582 53.448 54.000 0.049 0.000 0.752 106 D CB 0.847 41.670 40.800 0.039 0.000 1.290 106 D HN 0.065 nan 8.370 nan 0.000 0.420 107 S N -0.259 115.476 115.700 0.058 0.000 2.931 107 S HA 0.178 4.649 4.470 0.000 0.000 0.276 107 S C -2.041 172.591 174.600 0.054 0.000 0.709 107 S CA -0.786 57.456 58.200 0.071 0.000 0.744 107 S CB 0.356 63.629 63.200 0.122 0.000 0.942 107 S HN 0.457 nan 8.310 nan 0.000 0.570 108 D N 3.551 123.977 120.400 0.044 0.000 2.482 108 D HA 0.237 4.877 4.640 0.000 0.000 0.244 108 D C 0.612 176.936 176.300 0.040 0.000 1.242 108 D CA 1.027 55.047 54.000 0.033 0.000 1.097 108 D CB -0.367 40.448 40.800 0.024 0.000 1.109 108 D HN 0.685 nan 8.370 nan 0.000 0.510 109 T N 0.572 115.149 114.554 0.039 0.000 3.107 109 T HA -0.218 4.132 4.350 0.000 0.000 0.431 109 T C 0.453 175.184 174.700 0.053 0.000 0.773 109 T CA 0.425 62.549 62.100 0.039 0.000 2.334 109 T CB -1.609 67.272 68.868 0.021 0.000 1.592 109 T HN 0.281 nan 8.240 nan 0.000 0.542 110 T N 2.484 117.086 114.554 0.080 0.000 2.916 110 T HA 0.186 4.536 4.350 0.000 0.000 0.303 110 T C 1.782 176.535 174.700 0.089 0.000 1.025 110 T CA -0.512 61.647 62.100 0.098 0.000 1.142 110 T CB 1.042 70.010 68.868 0.167 0.000 0.947 110 T HN 0.604 nan 8.240 nan 0.000 0.544 111 E N 2.953 123.199 120.200 0.077 0.000 2.160 111 E HA -0.242 4.108 4.350 0.000 0.000 0.195 111 E C 1.122 177.767 176.600 0.076 0.000 0.991 111 E CA 1.494 57.934 56.400 0.066 0.000 0.810 111 E CB -0.151 29.582 29.700 0.055 0.000 0.742 111 E HN 0.854 nan 8.360 nan 0.000 0.466 112 E N 0.389 120.661 120.200 0.120 0.000 2.340 112 E HA 0.166 4.516 4.350 0.000 0.000 0.194 112 E C 1.983 178.584 176.600 0.002 0.000 0.996 112 E CA 0.485 56.970 56.400 0.141 0.000 0.869 112 E CB 0.147 30.013 29.700 0.276 0.000 0.835 112 E HN 0.377 nan 8.360 nan 0.000 0.493 113 A N 1.701 124.559 122.820 0.062 0.000 1.841 113 A HA -0.172 4.148 4.320 0.000 0.000 0.214 113 A C 2.152 179.687 177.584 -0.082 0.000 1.195 113 A CA 0.980 52.957 52.037 -0.101 0.000 0.611 113 A CB -0.647 18.431 19.000 0.129 0.000 0.835 113 A HN 0.217 nan 8.150 nan 0.000 0.443 114 L N 0.022 121.256 121.223 0.018 0.000 2.013 114 L HA -0.155 4.185 4.340 0.000 0.000 0.212 114 L C 2.690 179.572 176.870 0.020 0.000 1.073 114 L CA 2.417 57.294 54.840 0.061 0.000 0.753 114 L CB -0.993 41.114 42.059 0.081 0.000 0.890 114 L HN 0.386 nan 8.230 nan 0.000 0.432 115 A N -1.559 121.263 122.820 0.003 0.000 2.019 115 A HA -0.249 4.072 4.320 0.000 0.000 0.219 115 A C 2.205 179.766 177.584 -0.039 0.000 1.164 115 A CA 1.705 53.737 52.037 -0.009 0.000 0.644 115 A CB -1.002 18.011 19.000 0.021 0.000 0.805 115 A HN 0.523 nan 8.150 nan 0.000 0.449 116 F N 0.263 120.029 119.950 -0.308 0.000 2.098 116 F HA -0.041 4.486 4.527 0.000 0.000 0.294 116 F C 1.962 177.595 175.800 -0.278 0.000 1.107 116 F CA 1.245 59.005 58.000 -0.400 0.000 1.234 116 F CB -0.474 37.977 39.000 -0.916 0.000 1.002 116 F HN 0.128 nan 8.300 nan 0.000 0.472 117 L N 0.158 121.219 121.223 -0.269 0.000 2.012 117 L HA -0.297 4.043 4.340 0.000 0.000 0.210 117 L C 2.516 179.096 176.870 -0.483 0.000 1.073 117 L CA 1.763 56.403 54.840 -0.335 0.000 0.748 117 L CB -0.644 41.360 42.059 -0.091 0.000 0.891 117 L HN 0.145 nan 8.230 nan 0.000 0.431 118 K N -0.699 119.425 120.400 -0.460 0.000 2.074 118 K HA -0.285 4.035 4.320 0.000 0.000 0.209 118 K C 2.115 178.526 176.600 -0.316 0.000 1.048 118 K CA 1.681 57.670 56.287 -0.497 0.000 0.926 118 K CB -0.101 32.247 32.500 -0.253 0.000 0.713 118 K HN 0.138 nan 8.250 nan 0.000 0.444 119 Q N 1.167 120.806 119.800 -0.269 0.000 2.079 119 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 119 Q C 1.766 177.622 176.000 -0.240 0.000 0.974 119 Q CA 1.366 57.040 55.803 -0.215 0.000 0.840 119 Q CB -0.102 28.538 28.738 -0.163 0.000 0.898 119 Q HN 0.310 nan 8.270 nan 0.000 0.430 120 I N -0.377 119.991 120.570 -0.337 0.000 2.226 120 I HA -0.222 3.948 4.170 0.000 0.000 0.245 120 I C 1.783 177.815 176.117 -0.141 0.000 1.100 120 I CA 1.012 62.157 61.300 -0.258 0.000 1.374 120 I CB -0.281 37.513 38.000 -0.342 0.000 1.057 120 I HN 0.185 nan 8.210 nan 0.000 0.413 121 F N 1.571 121.297 119.950 -0.374 0.000 2.661 121 F HA 0.056 4.584 4.527 0.000 0.000 0.298 121 F C 2.280 177.924 175.800 -0.260 0.000 1.137 121 F CA 0.528 58.320 58.000 -0.347 0.000 1.454 121 F CB -0.244 38.414 39.000 -0.571 0.000 1.103 121 F HN -0.035 nan 8.300 nan 0.000 0.577 122 A N -0.206 122.428 122.820 -0.309 0.000 1.972 122 A HA -0.169 4.151 4.320 0.000 0.000 0.219 122 A C 1.890 179.269 177.584 -0.341 0.000 1.169 122 A CA 1.942 53.785 52.037 -0.322 0.000 0.635 122 A CB -0.650 18.230 19.000 -0.199 0.000 0.810 122 A HN 0.450 nan 8.150 nan 0.000 0.446 123 D N -0.516 119.725 120.400 -0.266 0.000 2.348 123 D HA 0.042 4.682 4.640 0.000 0.000 0.211 123 D C 1.835 178.007 176.300 -0.214 0.000 0.998 123 D CA 0.554 54.436 54.000 -0.196 0.000 0.873 123 D CB 0.101 40.840 40.800 -0.103 0.000 0.925 123 D HN 0.255 nan 8.370 nan 0.000 0.524 124 V N 2.101 121.823 119.914 -0.320 0.000 2.287 124 V HA -0.196 3.925 4.120 0.000 0.000 0.248 124 V C -0.583 175.316 176.094 -0.325 0.000 1.053 124 V CA 1.858 64.026 62.300 -0.219 0.000 1.027 124 V CB -1.474 30.185 31.823 -0.273 0.000 0.646 124 V HN 0.123 nan 8.190 nan 0.000 0.447 125 P HA -0.172 nan 4.420 nan 0.000 0.218 125 P C 1.655 178.683 177.300 -0.453 0.000 1.148 125 P CA 1.472 63.948 63.100 -1.041 0.000 0.822 125 P CB 0.053 30.981 31.700 -1.287 0.000 0.784 126 E N -0.613 119.412 120.200 -0.292 0.000 2.047 126 E HA -0.165 4.185 4.350 0.000 0.000 0.191 126 E C 2.137 178.709 176.600 -0.048 0.000 0.987 126 E CA 1.252 57.567 56.400 -0.141 0.000 0.799 126 E CB -0.426 29.205 29.700 -0.116 0.000 0.752 126 E HN 0.039 nan 8.360 nan 0.000 0.449 127 S N -0.282 115.416 115.700 -0.004 0.000 2.370 127 S HA -0.141 4.330 4.470 0.000 0.000 0.226 127 S C 2.033 176.698 174.600 0.109 0.000 1.033 127 S CA 1.399 59.677 58.200 0.130 0.000 1.011 127 S CB -0.201 63.147 63.200 0.246 0.000 0.852 127 S HN 0.216 nan 8.310 nan 0.000 0.457 128 V N 1.419 121.343 119.914 0.018 0.000 2.427 128 V HA -0.025 4.095 4.120 0.000 0.000 0.248 128 V C 2.726 178.828 176.094 0.014 0.000 1.051 128 V CA 1.652 63.919 62.300 -0.055 0.000 1.048 128 V CB -1.525 30.322 31.823 0.040 0.000 0.666 128 V HN 0.620 nan 8.190 nan 0.000 0.456 129 G N 0.024 108.850 108.800 0.043 0.000 2.440 129 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 129 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 129 G C 1.675 176.576 174.900 0.002 0.000 1.154 129 G CA 0.871 45.989 45.100 0.030 0.000 0.767 129 G HN 0.479 nan 8.290 nan 0.000 0.552 130 K N -0.222 120.184 120.400 0.009 0.000 2.057 130 K HA 0.131 4.451 4.320 0.000 0.000 0.206 130 K C 2.512 179.090 176.600 -0.038 0.000 1.050 130 K CA 0.519 56.810 56.287 0.007 0.000 0.935 130 K CB -0.299 32.232 32.500 0.052 0.000 0.715 130 K HN 0.232 nan 8.250 nan 0.000 0.439 131 L N 1.472 122.661 121.223 -0.057 0.000 2.013 131 L HA -0.277 4.063 4.340 0.000 0.000 0.212 131 L C 2.674 179.455 176.870 -0.147 0.000 1.073 131 L CA 1.550 56.283 54.840 -0.178 0.000 0.753 131 L CB -0.372 41.552 42.059 -0.226 0.000 0.890 131 L HN 0.210 nan 8.230 nan 0.000 0.432 132 K N 0.160 120.508 120.400 -0.086 0.000 2.032 132 K HA -0.275 4.045 4.320 0.000 0.000 0.209 132 K C 2.153 178.725 176.600 -0.045 0.000 1.048 132 K CA 1.996 58.249 56.287 -0.057 0.000 0.927 132 K CB -0.116 32.366 32.500 -0.029 0.000 0.712 132 K HN 0.502 nan 8.250 nan 0.000 0.441 133 Q N 0.271 120.047 119.800 -0.039 0.000 2.172 133 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 133 Q C 1.978 177.957 176.000 -0.035 0.000 0.964 133 Q CA 1.405 57.192 55.803 -0.027 0.000 0.855 133 Q CB -0.243 28.485 28.738 -0.016 0.000 0.918 133 Q HN 0.399 nan 8.270 nan 0.000 0.444 134 I N 0.750 121.277 120.570 -0.072 0.000 2.286 134 I HA -0.218 3.952 4.170 0.000 0.000 0.245 134 I C 2.201 178.289 176.117 -0.048 0.000 1.104 134 I CA 0.898 62.144 61.300 -0.090 0.000 1.397 134 I CB -0.155 37.705 38.000 -0.233 0.000 1.072 134 I HN 0.207 nan 8.210 nan 0.000 0.417 135 L N 0.242 121.428 121.223 -0.062 0.000 2.217 135 L HA -0.121 4.219 4.340 0.000 0.000 0.211 135 L C 1.884 178.766 176.870 0.019 0.000 1.107 135 L CA 1.145 55.993 54.840 0.012 0.000 0.783 135 L CB -0.315 41.740 42.059 -0.005 0.000 0.919 135 L HN 0.240 nan 8.230 nan 0.000 0.442 136 E N -1.061 119.140 120.200 0.001 0.000 2.479 136 E HA 0.041 4.391 4.350 0.000 0.000 0.193 136 E C 0.590 177.197 176.600 0.011 0.000 1.049 136 E CA -0.179 56.224 56.400 0.005 0.000 0.870 136 E CB 0.325 30.023 29.700 -0.003 0.000 0.944 136 E HN 0.304 nan 8.360 nan 0.000 0.492 137 T N 0.000 114.564 114.554 0.017 0.000 3.816 137 T HA 0.000 4.350 4.350 0.000 0.000 0.228 137 T CA 0.000 62.113 62.100 0.022 0.000 1.349 137 T CB 0.000 68.885 68.868 0.028 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658