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 3edo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKKTLILYYS WSGETKKXAE KINSEIKDSE LKEVKVSEGT FDADXYKTSD DATA SEQUENCE IALDQIQGNK DFPEIQLDNI DYNNYDLILI GSPVWSGYPA TPIKTLLDQX DATA SEQUENCE KNYRGEVASF FTSAGTNHKA YVSHFNEWAD GLNVIGVARD DSEVDKWSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 K N 1.687 122.134 120.400 0.078 0.000 2.379 3 K HA 0.191 4.511 4.320 0.001 0.000 0.284 3 K C -0.397 176.277 176.600 0.123 0.000 1.044 3 K CA 0.043 56.390 56.287 0.101 0.000 0.974 3 K CB 0.589 33.159 32.500 0.118 0.000 0.962 3 K HN 0.523 nan 8.250 nan 0.000 0.474 4 K N 2.459 122.940 120.400 0.135 0.000 2.419 4 K HA 0.022 4.342 4.320 0.001 0.000 0.282 4 K C -0.342 176.447 176.600 0.315 0.000 1.056 4 K CA 0.442 56.839 56.287 0.183 0.000 1.035 4 K CB 0.373 32.936 32.500 0.106 0.000 0.921 4 K HN 0.450 nan 8.250 nan 0.000 0.472 5 T N 3.594 118.327 114.554 0.298 0.000 2.824 5 T HA 0.339 4.689 4.350 0.001 0.000 0.282 5 T C -1.011 173.744 174.700 0.091 0.000 0.993 5 T CA -0.743 61.482 62.100 0.209 0.000 0.967 5 T CB 1.030 69.980 68.868 0.136 0.000 0.960 5 T HN 0.269 nan 8.240 nan 0.000 0.441 6 L N 4.271 125.392 121.223 -0.170 0.000 2.322 6 L HA 0.710 5.050 4.340 0.001 0.000 0.281 6 L C -1.313 175.485 176.870 -0.121 0.000 1.014 6 L CA -0.612 53.980 54.840 -0.413 0.000 0.815 6 L CB 0.903 42.354 42.059 -1.012 0.000 1.247 6 L HN 0.637 nan 8.230 nan 0.000 0.421 7 I N 6.181 126.742 120.570 -0.015 0.000 2.355 7 I HA 0.385 4.555 4.170 0.001 0.000 0.288 7 I C -0.761 175.467 176.117 0.184 0.000 0.999 7 I CA -0.288 61.099 61.300 0.144 0.000 1.163 7 I CB 1.367 39.468 38.000 0.169 0.000 1.316 7 I HN 0.466 nan 8.210 nan 0.000 0.454 8 L N 7.452 128.791 121.223 0.193 0.000 2.334 8 L HA 0.608 4.948 4.340 0.001 0.000 0.276 8 L C -1.074 175.938 176.870 0.236 0.000 1.014 8 L CA -0.834 54.093 54.840 0.144 0.000 0.815 8 L CB 1.629 43.724 42.059 0.060 0.000 1.268 8 L HN 0.514 nan 8.230 nan 0.000 0.428 9 Y N 1.436 121.787 120.300 0.086 0.000 2.581 9 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 9 Y C -1.755 174.217 175.900 0.120 0.000 1.108 9 Y CA -1.489 56.643 58.100 0.054 0.000 1.033 9 Y CB 0.993 39.500 38.460 0.077 0.000 1.318 9 Y HN 0.436 nan 8.280 nan 0.000 0.459 10 Y N 1.723 122.057 120.300 0.057 0.000 2.393 10 Y HA 0.733 5.283 4.550 0.001 0.000 0.341 10 Y C -1.018 175.005 175.900 0.206 0.000 0.988 10 Y CA -0.883 57.249 58.100 0.053 0.000 1.078 10 Y CB 2.144 40.617 38.460 0.022 0.000 1.203 10 Y HN 0.846 nan 8.280 nan 0.000 0.453 11 S N 6.137 121.458 115.700 -0.630 0.000 2.733 11 S HA 0.141 4.611 4.470 0.001 0.000 0.294 11 S C -0.467 173.863 174.600 -0.450 0.000 1.149 11 S CA -0.675 57.326 58.200 -0.331 0.000 1.034 11 S CB 0.187 63.421 63.200 0.056 0.000 1.015 11 S HN 0.963 nan 8.310 nan 0.000 0.486 12 W N 4.474 125.549 121.300 -0.375 0.000 2.481 12 W HA 0.102 4.763 4.660 0.001 0.000 0.293 12 W C 1.582 178.121 176.519 0.033 0.000 1.201 12 W CA 1.250 58.570 57.345 -0.042 0.000 1.328 12 W CB 0.091 29.758 29.460 0.346 0.000 1.112 12 W HN 0.736 nan 8.180 nan 0.000 0.546 13 S N -1.180 114.595 115.700 0.124 0.000 2.663 13 S HA 0.465 4.935 4.470 0.001 0.000 0.243 13 S C 1.138 175.732 174.600 -0.011 0.000 1.009 13 S CA 0.197 58.366 58.200 -0.051 0.000 0.988 13 S CB 0.155 63.419 63.200 0.107 0.000 0.896 13 S HN 0.750 nan 8.310 nan 0.000 0.502 14 G N 1.793 110.592 108.800 -0.002 0.000 2.241 14 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 14 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 14 G C 0.882 175.785 174.900 0.005 0.000 0.998 14 G CA 0.382 45.480 45.100 -0.003 0.000 0.621 14 G HN 0.434 nan 8.290 nan 0.000 0.519 15 E N 0.575 120.796 120.200 0.036 0.000 2.047 15 E HA -0.051 4.300 4.350 0.001 0.000 0.191 15 E C 2.534 179.145 176.600 0.018 0.000 0.987 15 E CA 1.730 58.149 56.400 0.033 0.000 0.799 15 E CB -0.726 29.014 29.700 0.067 0.000 0.752 15 E HN 0.519 nan 8.360 nan 0.000 0.449 16 T N 1.568 116.145 114.554 0.037 0.000 2.867 16 T HA -0.123 4.227 4.350 0.001 0.000 0.268 16 T C 1.876 176.518 174.700 -0.096 0.000 1.057 16 T CA 1.420 63.546 62.100 0.044 0.000 1.136 16 T CB -0.007 68.903 68.868 0.071 0.000 0.874 16 T HN 0.146 nan 8.240 nan 0.000 0.466 17 K N 1.388 121.682 120.400 -0.177 0.000 2.032 17 K HA -0.082 4.239 4.320 0.001 0.000 0.209 17 K C 0.973 177.380 176.600 -0.323 0.000 1.048 17 K CA 1.118 57.125 56.287 -0.466 0.000 0.927 17 K CB -0.003 32.423 32.500 -0.124 0.000 0.712 17 K HN 0.249 nan 8.250 nan 0.000 0.441 21 E N 0.781 120.861 120.200 -0.199 0.000 2.072 21 E HA -0.162 4.188 4.350 0.001 0.000 0.191 21 E C 1.862 178.394 176.600 -0.114 0.000 0.985 21 E CA 1.462 57.788 56.400 -0.124 0.000 0.801 21 E CB -0.082 29.554 29.700 -0.107 0.000 0.750 21 E HN 0.609 nan 8.360 nan 0.000 0.452 22 K N 1.064 121.382 120.400 -0.136 0.000 2.026 22 K HA -0.158 4.163 4.320 0.001 0.000 0.208 22 K C 2.040 178.548 176.600 -0.154 0.000 1.048 22 K CA 1.240 57.448 56.287 -0.131 0.000 0.929 22 K CB -0.076 32.341 32.500 -0.138 0.000 0.713 22 K HN 0.056 nan 8.250 nan 0.000 0.439 23 I N 1.387 121.823 120.570 -0.224 0.000 2.226 23 I HA -0.282 3.888 4.170 0.001 0.000 0.245 23 I C 2.286 178.320 176.117 -0.139 0.000 1.100 23 I CA 1.146 62.302 61.300 -0.240 0.000 1.374 23 I CB -0.509 37.227 38.000 -0.439 0.000 1.057 23 I HN 0.337 nan 8.210 nan 0.000 0.413 24 N N 1.004 119.641 118.700 -0.106 0.000 2.094 24 N HA -0.237 4.503 4.740 0.001 0.000 0.191 24 N C 1.995 177.483 175.510 -0.037 0.000 1.023 24 N CA 2.159 55.182 53.050 -0.044 0.000 0.857 24 N CB -0.206 38.269 38.487 -0.021 0.000 1.013 24 N HN 0.410 nan 8.380 nan 0.000 0.426 25 S N -0.751 114.918 115.700 -0.052 0.000 2.423 25 S HA -0.049 4.421 4.470 0.001 0.000 0.231 25 S C 1.661 176.235 174.600 -0.044 0.000 1.014 25 S CA 0.921 59.096 58.200 -0.042 0.000 0.965 25 S CB -0.373 62.798 63.200 -0.048 0.000 0.785 25 S HN 0.437 nan 8.310 nan 0.000 0.495 26 E N 0.520 120.683 120.200 -0.061 0.000 2.216 26 E HA 0.198 4.548 4.350 0.001 0.000 0.192 26 E C -0.004 176.573 176.600 -0.039 0.000 0.988 26 E CA 0.536 56.900 56.400 -0.061 0.000 0.834 26 E CB 0.011 29.656 29.700 -0.091 0.000 0.772 26 E HN 0.598 nan 8.360 nan 0.000 0.479 27 I N 1.752 122.306 120.570 -0.027 0.000 2.359 27 I HA 0.163 4.333 4.170 0.001 0.000 0.284 27 I C 0.212 176.337 176.117 0.013 0.000 1.018 27 I CA -0.661 60.639 61.300 0.000 0.000 1.173 27 I CB 1.106 39.116 38.000 0.016 0.000 1.326 27 I HN -0.109 nan 8.210 nan 0.000 0.462 28 K N 4.032 124.441 120.400 0.015 0.000 2.511 28 K HA 0.007 4.327 4.320 0.001 0.000 0.280 28 K C 0.691 177.313 176.600 0.036 0.000 1.008 28 K CA 0.183 56.482 56.287 0.020 0.000 1.050 28 K CB -0.209 32.301 32.500 0.017 0.000 0.889 28 K HN 0.786 nan 8.250 nan 0.000 0.484 29 D N -0.318 120.104 120.400 0.037 0.000 3.079 29 D HA -0.162 4.478 4.640 0.001 0.000 0.214 29 D C 0.264 176.611 176.300 0.077 0.000 1.145 29 D CA 1.658 55.690 54.000 0.052 0.000 0.958 29 D CB -2.054 38.777 40.800 0.051 0.000 1.117 29 D HN 1.016 nan 8.370 nan 0.000 0.416 30 S N -0.173 115.568 115.700 0.069 0.000 2.576 30 S HA 0.354 4.824 4.470 0.001 0.000 0.276 30 S C 0.150 174.799 174.600 0.082 0.000 1.339 30 S CA -0.510 57.740 58.200 0.083 0.000 1.039 30 S CB 2.619 65.853 63.200 0.056 0.000 0.902 30 S HN 0.186 nan 8.310 nan 0.000 0.516 31 E N 0.612 120.866 120.200 0.091 0.000 2.191 31 E HA 0.558 4.908 4.350 0.001 0.000 0.278 31 E C -1.373 175.250 176.600 0.038 0.000 0.972 31 E CA -0.755 55.690 56.400 0.075 0.000 0.804 31 E CB 1.189 30.957 29.700 0.114 0.000 1.110 31 E HN 0.613 nan 8.360 nan 0.000 0.394 32 L N 4.387 125.649 121.223 0.065 0.000 2.325 32 L HA 0.567 4.907 4.340 0.001 0.000 0.281 32 L C -1.502 175.437 176.870 0.115 0.000 1.004 32 L CA -0.378 54.530 54.840 0.112 0.000 0.823 32 L CB 1.086 43.221 42.059 0.127 0.000 1.236 32 L HN 0.374 nan 8.230 nan 0.000 0.415 33 K N 4.075 124.543 120.400 0.112 0.000 2.427 33 K HA 0.398 4.718 4.320 0.001 0.000 0.252 33 K C -1.205 175.343 176.600 -0.085 0.000 0.931 33 K CA -0.566 55.740 56.287 0.031 0.000 0.793 33 K CB 2.417 34.908 32.500 -0.015 0.000 1.211 33 K HN 0.669 nan 8.250 nan 0.000 0.426 34 E N 1.783 121.860 120.200 -0.206 0.000 2.231 34 E HA 0.324 4.674 4.350 0.001 0.000 0.277 34 E C -0.935 175.490 176.600 -0.291 0.000 0.999 34 E CA -0.753 55.303 56.400 -0.573 0.000 0.827 34 E CB 1.318 30.782 29.700 -0.394 0.000 1.101 34 E HN 0.153 nan 8.360 nan 0.000 0.393 35 V N 4.722 124.467 119.914 -0.282 0.000 2.394 35 V HA 0.357 4.477 4.120 0.001 0.000 0.282 35 V C -0.030 176.124 176.094 0.100 0.000 1.031 35 V CA -0.515 61.762 62.300 -0.039 0.000 0.881 35 V CB 1.310 33.151 31.823 0.029 0.000 0.982 35 V HN 0.662 nan 8.190 nan 0.000 0.451 36 K N 2.688 123.158 120.400 0.117 0.000 2.352 36 K HA 0.857 5.177 4.320 0.001 0.000 0.240 36 K C -0.993 175.713 176.600 0.176 0.000 1.017 36 K CA -0.817 55.592 56.287 0.203 0.000 0.851 36 K CB 2.597 35.165 32.500 0.114 0.000 1.261 36 K HN 0.569 nan 8.250 nan 0.000 0.451 37 V N -1.911 118.138 119.914 0.225 0.000 2.960 37 V HA 0.504 4.624 4.120 0.001 0.000 0.315 37 V C -0.099 176.044 176.094 0.083 0.000 1.087 37 V CA -0.916 61.444 62.300 0.100 0.000 0.982 37 V CB 1.793 33.640 31.823 0.039 0.000 1.039 37 V HN 0.689 nan 8.190 nan 0.000 0.437 38 S N 0.900 116.610 115.700 0.017 0.000 2.579 38 S HA 0.185 4.656 4.470 0.001 0.000 0.275 38 S C 0.288 174.903 174.600 0.026 0.000 1.345 38 S CA 0.176 58.386 58.200 0.016 0.000 1.031 38 S CB 0.768 63.962 63.200 -0.010 0.000 0.892 38 S HN 1.115 nan 8.310 nan 0.000 0.529 39 E N 0.805 121.027 120.200 0.037 0.000 2.452 39 E HA 0.332 4.682 4.350 0.001 0.000 0.261 39 E C 1.321 177.934 176.600 0.022 0.000 0.987 39 E CA 0.581 57.008 56.400 0.044 0.000 0.926 39 E CB 0.038 29.760 29.700 0.037 0.000 0.934 39 E HN 1.265 nan 8.360 nan 0.000 0.452 40 G N 3.001 111.820 108.800 0.032 0.000 2.175 40 G HA2 -0.310 3.650 3.960 0.001 0.000 0.244 40 G HA3 -0.310 3.650 3.960 0.001 0.000 0.244 40 G C 1.112 175.986 174.900 -0.043 0.000 0.982 40 G CA 0.717 45.822 45.100 0.008 0.000 0.641 40 G HN 0.712 nan 8.290 nan 0.000 0.527 41 T N -0.030 114.464 114.554 -0.099 0.000 2.770 41 T HA 0.370 4.720 4.350 0.001 0.000 0.258 41 T C 1.377 175.836 174.700 -0.401 0.000 1.039 41 T CA 1.582 63.484 62.100 -0.331 0.000 1.143 41 T CB -0.071 68.493 68.868 -0.507 0.000 0.866 41 T HN 0.283 nan 8.240 nan 0.000 0.428 42 F N 0.149 120.197 119.950 0.164 0.000 3.022 42 F HA 0.579 5.106 4.527 0.000 0.000 0.193 42 F C 0.355 176.261 175.800 0.176 0.000 1.462 42 F CA -1.236 56.872 58.000 0.180 0.000 0.914 42 F CB 0.230 39.419 39.000 0.315 0.000 2.028 42 F HN -0.095 nan 8.300 nan 0.000 0.451 43 D N -1.618 119.081 120.400 0.499 0.000 2.623 43 D HA 0.398 5.039 4.640 0.001 0.000 0.241 43 D C 0.224 176.771 176.300 0.411 0.000 1.241 43 D CA -0.117 54.081 54.000 0.329 0.000 0.788 43 D CB 2.429 43.363 40.800 0.224 0.000 1.413 43 D HN 0.432 nan 8.370 nan 0.000 0.429 44 A N 2.050 125.015 122.820 0.243 0.000 2.019 44 A HA -0.058 4.262 4.320 0.001 0.000 0.219 44 A C 0.911 178.674 177.584 0.298 0.000 1.164 44 A CA 1.533 53.670 52.037 0.167 0.000 0.644 44 A CB -0.290 18.750 19.000 0.066 0.000 0.805 44 A HN 0.636 nan 8.150 nan 0.000 0.449 48 K N 0.747 121.172 120.400 0.042 0.000 2.057 48 K HA -0.021 4.299 4.320 0.001 0.000 0.207 48 K C 1.632 178.196 176.600 -0.060 0.000 1.049 48 K CA 1.845 58.143 56.287 0.018 0.000 0.931 48 K CB -0.793 31.750 32.500 0.071 0.000 0.714 48 K HN 0.338 nan 8.250 nan 0.000 0.440 49 T N 1.126 115.579 114.554 -0.169 0.000 2.684 49 T HA -0.154 4.197 4.350 0.001 0.000 0.267 49 T C 2.045 176.398 174.700 -0.578 0.000 1.036 49 T CA 1.898 63.774 62.100 -0.375 0.000 1.148 49 T CB -0.333 68.089 68.868 -0.745 0.000 0.863 49 T HN 0.311 nan 8.240 nan 0.000 0.436 50 S N 0.901 116.232 115.700 -0.615 0.000 2.359 50 S HA -0.195 4.275 4.470 0.001 0.000 0.224 50 S C 1.753 176.186 174.600 -0.278 0.000 1.035 50 S CA 1.697 59.582 58.200 -0.524 0.000 1.018 50 S CB -0.605 62.361 63.200 -0.390 0.000 0.876 50 S HN 0.392 nan 8.310 nan 0.000 0.448 51 D N 1.014 121.314 120.400 -0.167 0.000 2.117 51 D HA -0.024 4.616 4.640 0.001 0.000 0.197 51 D C 1.882 178.137 176.300 -0.075 0.000 0.987 51 D CA 1.104 55.051 54.000 -0.090 0.000 0.829 51 D CB -0.410 40.365 40.800 -0.042 0.000 0.961 51 D HN 0.479 nan 8.370 nan 0.000 0.460 52 I N 1.069 121.609 120.570 -0.050 0.000 2.179 52 I HA -0.242 3.928 4.170 0.001 0.000 0.242 52 I C 2.459 178.579 176.117 0.006 0.000 1.088 52 I CA 1.043 62.355 61.300 0.020 0.000 1.357 52 I CB -0.200 37.896 38.000 0.160 0.000 1.051 52 I HN -0.076 nan 8.210 nan 0.000 0.409 53 A N 0.611 123.412 122.820 -0.033 0.000 1.902 53 A HA -0.220 4.100 4.320 0.001 0.000 0.217 53 A C 2.252 179.764 177.584 -0.120 0.000 1.181 53 A CA 1.523 53.543 52.037 -0.029 0.000 0.623 53 A CB -0.822 18.129 19.000 -0.081 0.000 0.818 53 A HN 0.379 nan 8.150 nan 0.000 0.443 54 L N 0.113 121.257 121.223 -0.132 0.000 2.042 54 L HA -0.185 4.155 4.340 0.001 0.000 0.210 54 L C 1.665 178.452 176.870 -0.139 0.000 1.076 54 L CA 2.457 57.218 54.840 -0.132 0.000 0.749 54 L CB -0.661 41.339 42.059 -0.097 0.000 0.893 54 L HN 0.338 nan 8.230 nan 0.000 0.432 55 D N -1.029 119.298 120.400 -0.122 0.000 2.178 55 D HA -0.180 4.460 4.640 0.001 0.000 0.201 55 D C 2.159 178.345 176.300 -0.190 0.000 0.980 55 D CA 1.025 54.952 54.000 -0.122 0.000 0.842 55 D CB 0.110 40.855 40.800 -0.091 0.000 0.948 55 D HN 0.562 nan 8.370 nan 0.000 0.472 56 Q N -0.150 119.473 119.800 -0.295 0.000 2.049 56 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 56 Q C 2.233 177.868 176.000 -0.608 0.000 0.971 56 Q CA 0.559 56.003 55.803 -0.598 0.000 0.833 56 Q CB 0.181 28.398 28.738 -0.868 0.000 0.896 56 Q HN 0.225 nan 8.270 nan 0.000 0.434 57 I N 1.164 121.490 120.570 -0.407 0.000 2.208 57 I HA -0.278 3.893 4.170 0.001 0.000 0.245 57 I C 1.960 178.018 176.117 -0.098 0.000 1.097 57 I CA 1.695 62.866 61.300 -0.215 0.000 1.363 57 I CB -0.956 36.807 38.000 -0.395 0.000 1.051 57 I HN 0.337 nan 8.210 nan 0.000 0.413 58 Q N -0.094 119.639 119.800 -0.112 0.000 2.472 58 Q HA 0.078 4.418 4.340 0.001 0.000 0.208 58 Q C 1.409 177.394 176.000 -0.026 0.000 0.958 58 Q CA 0.661 56.434 55.803 -0.050 0.000 0.932 58 Q CB 0.108 28.814 28.738 -0.053 0.000 1.007 58 Q HN 0.687 nan 8.270 nan 0.000 0.508 59 G N 0.880 109.657 108.800 -0.039 0.000 2.143 59 G HA2 -0.252 3.708 3.960 0.001 0.000 0.249 59 G HA3 -0.252 3.708 3.960 0.001 0.000 0.249 59 G C 0.563 175.445 174.900 -0.030 0.000 0.981 59 G CA 0.401 45.497 45.100 -0.007 0.000 0.665 59 G HN 0.296 nan 8.290 nan 0.000 0.528 60 N N -0.189 118.476 118.700 -0.058 0.000 2.376 60 N HA 0.070 4.811 4.740 0.001 0.000 0.177 60 N C 0.798 176.273 175.510 -0.059 0.000 1.024 60 N CA 0.997 54.016 53.050 -0.051 0.000 0.893 60 N CB 0.141 38.597 38.487 -0.051 0.000 0.980 60 N HN 0.411 nan 8.380 nan 0.000 0.439 61 K N 0.863 121.207 120.400 -0.092 0.000 2.477 61 K HA 0.265 4.585 4.320 0.001 0.000 0.255 61 K C -1.114 175.414 176.600 -0.120 0.000 0.952 61 K CA -0.674 55.557 56.287 -0.094 0.000 0.826 61 K CB 1.752 34.192 32.500 -0.101 0.000 1.331 61 K HN -0.149 nan 8.250 nan 0.000 0.437 62 D N 1.019 121.373 120.400 -0.076 0.000 2.399 62 D HA 0.105 4.745 4.640 0.001 0.000 0.241 62 D C 0.240 176.490 176.300 -0.083 0.000 1.133 62 D CA 0.282 54.263 54.000 -0.033 0.000 0.890 62 D CB 0.285 41.078 40.800 -0.012 0.000 1.201 62 D HN 0.147 nan 8.370 nan 0.000 0.432 63 F N 1.975 121.857 119.950 -0.114 0.000 2.545 63 F HA 0.111 4.638 4.527 0.001 0.000 0.348 63 F C -1.151 174.578 175.800 -0.119 0.000 1.163 63 F CA -0.914 57.008 58.000 -0.130 0.000 1.331 63 F CB -0.164 38.708 39.000 -0.215 0.000 1.138 63 F HN 0.123 nan 8.300 nan 0.000 0.602 64 P HA 0.099 nan 4.420 nan 0.000 0.277 64 P C -0.973 176.302 177.300 -0.042 0.000 1.240 64 P CA -0.405 62.658 63.100 -0.061 0.000 0.798 64 P CB 0.621 32.232 31.700 -0.148 0.000 0.979 65 E N 1.022 121.185 120.200 -0.062 0.000 2.404 65 E HA 0.264 4.615 4.350 0.001 0.000 0.261 65 E C 0.284 176.856 176.600 -0.047 0.000 1.074 65 E CA -0.257 56.115 56.400 -0.047 0.000 0.917 65 E CB 0.344 30.019 29.700 -0.042 0.000 0.965 65 E HN 0.444 nan 8.360 nan 0.000 0.433 66 I N -1.470 119.083 120.570 -0.029 0.000 2.892 66 I HA 0.467 4.637 4.170 0.001 0.000 0.306 66 I C -1.069 175.048 176.117 0.001 0.000 1.078 66 I CA -1.248 60.044 61.300 -0.014 0.000 1.032 66 I CB 1.896 39.887 38.000 -0.015 0.000 1.229 66 I HN 0.227 nan 8.210 nan 0.000 0.435 67 Q N 5.018 124.827 119.800 0.015 0.000 2.330 67 Q HA 0.839 5.179 4.340 0.001 0.000 0.269 67 Q C -1.076 174.932 176.000 0.013 0.000 1.022 67 Q CA -0.457 55.355 55.803 0.015 0.000 0.796 67 Q CB 2.452 31.201 28.738 0.019 0.000 1.271 67 Q HN 0.720 nan 8.270 nan 0.000 0.450 68 L N -2.117 119.110 121.223 0.007 0.000 2.775 68 L HA 0.694 5.034 4.340 0.001 0.000 0.263 68 L C -1.310 175.555 176.870 -0.008 0.000 1.017 68 L CA -1.345 53.493 54.840 -0.003 0.000 0.891 68 L CB 1.837 43.898 42.059 0.005 0.000 1.482 68 L HN 0.237 nan 8.230 nan 0.000 0.410 69 D N 1.692 122.081 120.400 -0.018 0.000 2.362 69 D HA 0.040 4.680 4.640 0.001 0.000 0.238 69 D C 0.011 176.282 176.300 -0.047 0.000 1.212 69 D CA 0.201 54.186 54.000 -0.025 0.000 0.902 69 D CB 0.536 41.322 40.800 -0.023 0.000 1.180 69 D HN 0.643 nan 8.370 nan 0.000 0.445 70 N N 1.199 119.870 118.700 -0.048 0.000 2.447 70 N HA 0.023 4.763 4.740 0.001 0.000 0.263 70 N C -0.945 174.492 175.510 -0.122 0.000 1.226 70 N CA 0.302 53.306 53.050 -0.076 0.000 0.906 70 N CB 0.294 38.752 38.487 -0.048 0.000 1.060 70 N HN 0.290 nan 8.380 nan 0.000 0.468 71 I N 1.913 122.333 120.570 -0.249 0.000 2.533 71 I HA 0.069 4.239 4.170 0.001 0.000 0.290 71 I C -0.600 175.258 176.117 -0.433 0.000 1.056 71 I CA -0.870 60.221 61.300 -0.350 0.000 1.057 71 I CB 1.962 39.626 38.000 -0.559 0.000 1.240 71 I HN 0.410 nan 8.210 nan 0.000 0.423 72 D N 5.483 125.784 120.400 -0.164 0.000 2.517 72 D HA 0.124 4.764 4.640 0.001 0.000 0.220 72 D C 0.715 177.054 176.300 0.065 0.000 1.158 72 D CA 0.022 53.981 54.000 -0.068 0.000 0.992 72 D CB 0.275 41.058 40.800 -0.029 0.000 1.058 72 D HN 0.293 nan 8.370 nan 0.000 0.516 73 Y N 1.441 121.847 120.300 0.176 0.000 2.151 73 Y HA -0.185 4.366 4.550 0.000 0.000 0.284 73 Y C 2.040 178.158 175.900 0.365 0.000 1.166 73 Y CA 1.036 59.254 58.100 0.197 0.000 1.163 73 Y CB -0.381 38.115 38.460 0.061 0.000 0.974 73 Y HN 0.401 nan 8.280 nan 0.000 0.511 74 N N 0.237 119.207 118.700 0.450 0.000 2.515 74 N HA -0.122 4.618 4.740 0.001 0.000 0.191 74 N C 1.168 176.788 175.510 0.184 0.000 1.182 74 N CA 0.300 53.563 53.050 0.354 0.000 0.879 74 N CB -0.509 38.110 38.487 0.221 0.000 0.984 74 N HN 0.571 nan 8.380 nan 0.000 0.453 75 N N -0.166 118.582 118.700 0.081 0.000 2.463 75 N HA -0.081 4.660 4.740 0.001 0.000 0.181 75 N C -0.566 174.786 175.510 -0.263 0.000 1.078 75 N CA 0.237 53.194 53.050 -0.155 0.000 0.902 75 N CB 0.287 38.576 38.487 -0.331 0.000 0.970 75 N HN 0.070 nan 8.380 nan 0.000 0.451 76 Y N 0.487 120.900 120.300 0.189 0.000 2.387 76 Y HA 0.230 4.781 4.550 0.001 0.000 0.330 76 Y C 0.948 177.008 175.900 0.266 0.000 1.133 76 Y CA -0.820 57.394 58.100 0.190 0.000 1.152 76 Y CB 1.284 39.833 38.460 0.148 0.000 1.215 76 Y HN -0.104 nan 8.280 nan 0.000 0.466 77 D N 1.056 121.658 120.400 0.336 0.000 2.271 77 D HA 0.037 4.677 4.640 0.001 0.000 0.206 77 D C -0.404 176.072 176.300 0.294 0.000 0.967 77 D CA 0.983 55.133 54.000 0.250 0.000 0.867 77 D CB 0.625 41.519 40.800 0.157 0.000 0.960 77 D HN 0.217 nan 8.370 nan 0.000 0.509 78 L N 0.802 122.213 121.223 0.313 0.000 2.436 78 L HA 0.429 4.769 4.340 0.001 0.000 0.268 78 L C -1.669 175.304 176.870 0.172 0.000 0.974 78 L CA -0.530 54.452 54.840 0.237 0.000 0.826 78 L CB 2.226 44.385 42.059 0.165 0.000 1.291 78 L HN -0.225 nan 8.230 nan 0.000 0.406 79 I N 5.991 126.622 120.570 0.101 0.000 2.418 79 I HA 0.395 4.566 4.170 0.001 0.000 0.287 79 I C -0.893 175.222 176.117 -0.004 0.000 1.008 79 I CA -0.572 60.700 61.300 -0.047 0.000 1.104 79 I CB 1.715 39.549 38.000 -0.278 0.000 1.264 79 I HN 0.431 nan 8.210 nan 0.000 0.438 80 L N 7.190 128.445 121.223 0.053 0.000 2.282 80 L HA 0.573 4.913 4.340 0.001 0.000 0.288 80 L C -0.454 176.535 176.870 0.198 0.000 1.033 80 L CA -0.556 54.374 54.840 0.149 0.000 0.807 80 L CB 1.561 43.804 42.059 0.306 0.000 1.209 80 L HN 0.473 nan 8.230 nan 0.000 0.423 81 I N 2.551 123.157 120.570 0.060 0.000 2.362 81 I HA 0.401 4.571 4.170 0.001 0.000 0.289 81 I C 0.547 176.389 176.117 -0.459 0.000 0.994 81 I CA -0.331 60.940 61.300 -0.048 0.000 1.158 81 I CB 1.839 39.887 38.000 0.079 0.000 1.315 81 I HN 0.607 nan 8.210 nan 0.000 0.451 82 G N 3.425 111.790 108.800 -0.724 0.000 2.371 82 G HA2 0.587 4.548 3.960 0.001 0.000 0.326 82 G HA3 0.587 4.548 3.960 0.001 0.000 0.326 82 G C -0.922 173.780 174.900 -0.330 0.000 1.127 82 G CA -0.278 44.057 45.100 -1.274 0.000 0.885 82 G HN 0.508 nan 8.290 nan 0.000 0.477 83 S N 1.820 117.394 115.700 -0.209 0.000 2.570 83 S HA 0.768 5.238 4.470 0.001 0.000 0.270 83 S C -2.901 171.714 174.600 0.025 0.000 1.149 83 S CA -1.070 57.146 58.200 0.026 0.000 0.837 83 S CB 2.413 65.720 63.200 0.179 0.000 1.124 83 S HN 0.437 nan 8.310 nan 0.000 0.465 84 P HA 0.222 nan 4.420 nan 0.000 0.272 84 P C -0.753 176.590 177.300 0.072 0.000 1.240 84 P CA -0.336 62.799 63.100 0.059 0.000 0.791 84 P CB 0.351 32.113 31.700 0.103 0.000 0.978 85 V N 1.924 121.919 119.914 0.134 0.000 2.432 85 V HA 0.073 4.193 4.120 0.001 0.000 0.271 85 V C -0.211 176.130 176.094 0.411 0.000 1.046 85 V CA 0.095 62.522 62.300 0.211 0.000 0.945 85 V CB -0.295 31.575 31.823 0.079 0.000 0.992 85 V HN 0.526 nan 8.190 nan 0.000 0.471 86 W N 2.930 124.313 121.300 0.139 0.000 2.347 86 W HA 0.455 5.115 4.660 0.000 0.000 0.321 86 W C 0.973 177.559 176.519 0.111 0.000 0.971 86 W CA -1.478 55.904 57.345 0.061 0.000 1.508 86 W CB 0.415 29.885 29.460 0.016 0.000 1.299 86 W HN 0.762 nan 8.180 nan 0.000 0.399 87 S N 1.526 117.380 115.700 0.256 0.000 3.559 87 S HA -0.085 4.385 4.470 0.001 0.000 0.369 87 S C 1.277 176.032 174.600 0.258 0.000 0.987 87 S CA 1.686 60.006 58.200 0.200 0.000 1.187 87 S CB -1.360 61.929 63.200 0.148 0.000 0.914 87 S HN 1.413 nan 8.310 nan 0.000 0.480 88 G N -1.508 107.416 108.800 0.206 0.000 2.159 88 G HA2 -0.318 3.642 3.960 0.001 0.000 0.256 88 G HA3 -0.318 3.642 3.960 0.001 0.000 0.256 88 G C -0.211 174.690 174.900 0.002 0.000 0.977 88 G CA 0.467 45.630 45.100 0.105 0.000 0.652 88 G HN 0.702 nan 8.290 nan 0.000 0.531 89 Y N 0.098 120.446 120.300 0.079 0.000 2.562 89 Y HA 0.610 5.160 4.550 0.000 0.000 0.343 89 Y C -2.073 173.744 175.900 -0.138 0.000 1.025 89 Y CA -2.477 55.516 58.100 -0.179 0.000 1.082 89 Y CB 1.742 40.081 38.460 -0.202 0.000 1.264 89 Y HN -0.055 nan 8.280 nan 0.000 0.478 90 P HA 0.140 nan 4.420 nan 0.000 0.272 90 P C -0.959 176.395 177.300 0.091 0.000 1.240 90 P CA -0.357 62.719 63.100 -0.039 0.000 0.791 90 P CB 0.436 32.076 31.700 -0.099 0.000 0.978 91 A N 1.074 123.789 122.820 -0.176 0.000 2.483 91 A HA 0.170 4.490 4.320 0.001 0.000 0.238 91 A C 1.652 179.221 177.584 -0.024 0.000 1.070 91 A CA 0.633 52.273 52.037 -0.661 0.000 0.770 91 A CB -0.855 17.381 19.000 -1.273 0.000 1.008 91 A HN 0.705 nan 8.150 nan 0.000 0.497 92 T N -0.705 113.921 114.554 0.120 0.000 2.881 92 T HA -0.058 4.292 4.350 0.001 0.000 0.270 92 T C -0.849 173.951 174.700 0.167 0.000 1.068 92 T CA 1.497 63.800 62.100 0.338 0.000 1.131 92 T CB -1.242 67.822 68.868 0.326 0.000 0.871 92 T HN 0.512 nan 8.240 nan 0.000 0.479 93 P HA 0.037 nan 4.420 nan 0.000 0.219 93 P C 1.420 178.679 177.300 -0.069 0.000 1.146 93 P CA 0.529 63.552 63.100 -0.128 0.000 0.808 93 P CB -0.213 31.219 31.700 -0.447 0.000 0.779 94 I N -0.331 120.251 120.570 0.020 0.000 2.394 94 I HA -0.192 3.978 4.170 0.001 0.000 0.251 94 I C 2.214 178.331 176.117 -0.001 0.000 1.136 94 I CA 1.389 62.757 61.300 0.113 0.000 1.425 94 I CB -1.271 36.908 38.000 0.299 0.000 1.079 94 I HN 0.048 nan 8.210 nan 0.000 0.425 95 K N 1.250 121.497 120.400 -0.255 0.000 2.009 95 K HA -0.178 4.142 4.320 0.001 0.000 0.210 95 K C 1.973 178.274 176.600 -0.498 0.000 1.049 95 K CA 2.097 57.917 56.287 -0.778 0.000 0.929 95 K CB -0.344 31.129 32.500 -1.712 0.000 0.714 95 K HN 0.254 nan 8.250 nan 0.000 0.440 96 T N 2.531 116.885 114.554 -0.332 0.000 2.746 96 T HA -0.177 4.173 4.350 0.001 0.000 0.267 96 T C 1.832 176.440 174.700 -0.153 0.000 1.039 96 T CA 1.337 63.310 62.100 -0.210 0.000 1.142 96 T CB -0.280 68.522 68.868 -0.110 0.000 0.866 96 T HN 0.184 nan 8.240 nan 0.000 0.444 97 L N 1.031 122.186 121.223 -0.114 0.000 1.989 97 L HA -0.013 4.327 4.340 0.001 0.000 0.211 97 L C 2.192 178.980 176.870 -0.137 0.000 1.071 97 L CA 1.664 56.456 54.840 -0.081 0.000 0.749 97 L CB -0.777 41.264 42.059 -0.029 0.000 0.890 97 L HN 0.237 nan 8.230 nan 0.000 0.431 98 L N -0.573 120.560 121.223 -0.151 0.000 2.083 98 L HA -0.226 4.114 4.340 0.001 0.000 0.209 98 L C 2.252 179.009 176.870 -0.189 0.000 1.083 98 L CA 1.304 56.038 54.840 -0.177 0.000 0.752 98 L CB -0.850 41.094 42.059 -0.192 0.000 0.899 98 L HN 0.314 nan 8.230 nan 0.000 0.433 99 D N -0.435 119.842 120.400 -0.205 0.000 2.117 99 D HA -0.113 4.528 4.640 0.001 0.000 0.197 99 D C 1.308 177.530 176.300 -0.129 0.000 0.987 99 D CA 0.813 54.707 54.000 -0.176 0.000 0.829 99 D CB -0.086 40.594 40.800 -0.200 0.000 0.961 99 D HN 0.408 nan 8.370 nan 0.000 0.460 103 N N 0.490 119.208 118.700 0.030 0.000 2.322 103 N HA 0.214 4.955 4.740 0.001 0.000 0.194 103 N C -0.267 175.308 175.510 0.110 0.000 1.126 103 N CA -0.551 52.534 53.050 0.059 0.000 0.845 103 N CB -0.053 38.477 38.487 0.072 0.000 0.976 103 N HN 0.531 nan 8.380 nan 0.000 0.475 104 Y N 1.198 121.485 120.300 -0.021 0.000 2.402 104 Y HA 0.223 4.774 4.550 0.001 0.000 0.333 104 Y C 0.658 176.564 175.900 0.010 0.000 1.076 104 Y CA -0.282 57.824 58.100 0.010 0.000 1.299 104 Y CB 0.662 39.091 38.460 -0.053 0.000 1.197 104 Y HN -0.053 nan 8.280 nan 0.000 0.517 105 R N 4.011 124.185 120.500 -0.542 0.000 2.362 105 R HA 0.253 4.593 4.340 0.001 0.000 0.227 105 R C 0.798 176.729 176.300 -0.616 0.000 0.905 105 R CA 0.453 56.290 56.100 -0.438 0.000 1.067 105 R CB -0.107 30.074 30.300 -0.198 0.000 1.078 105 R HN 0.833 nan 8.270 nan 0.000 0.516 106 G N 0.452 108.463 108.800 -1.316 0.000 2.543 106 G HA2 0.244 4.204 3.960 0.001 0.000 0.267 106 G HA3 0.244 4.204 3.960 0.001 0.000 0.267 106 G C -0.613 174.076 174.900 -0.351 0.000 1.406 106 G CA -0.519 44.160 45.100 -0.702 0.000 1.048 106 G HN 0.016 nan 8.290 nan 0.000 0.548 107 E N -1.270 118.951 120.200 0.036 0.000 2.301 107 E HA 0.444 4.795 4.350 0.001 0.000 0.275 107 E C -0.845 175.901 176.600 0.244 0.000 1.030 107 E CA -0.336 56.126 56.400 0.103 0.000 0.852 107 E CB 2.059 31.799 29.700 0.068 0.000 1.060 107 E HN 0.071 nan 8.360 nan 0.000 0.401 108 V N 1.581 121.579 119.914 0.140 0.000 2.604 108 V HA 0.722 4.842 4.120 0.001 0.000 0.305 108 V C -0.425 175.606 176.094 -0.105 0.000 1.043 108 V CA -0.631 61.729 62.300 0.100 0.000 0.888 108 V CB 1.635 33.573 31.823 0.192 0.000 0.995 108 V HN 0.803 nan 8.190 nan 0.000 0.429 109 A N 2.727 125.377 122.820 -0.283 0.000 2.498 109 A HA 0.900 5.221 4.320 0.001 0.000 0.298 109 A C -0.688 176.564 177.584 -0.554 0.000 1.075 109 A CA -0.592 51.033 52.037 -0.687 0.000 0.714 109 A CB 2.215 20.173 19.000 -1.736 0.000 1.299 109 A HN 0.768 nan 8.150 nan 0.000 0.407 110 S N 0.385 115.706 115.700 -0.631 0.000 2.502 110 S HA 0.762 5.232 4.470 0.001 0.000 0.304 110 S C -0.891 173.706 174.600 -0.004 0.000 1.097 110 S CA -0.564 57.344 58.200 -0.487 0.000 1.045 110 S CB 0.221 62.712 63.200 -1.183 0.000 1.019 110 S HN 1.165 nan 8.310 nan 0.000 0.481 111 F N 3.899 123.865 119.950 0.027 0.000 2.421 111 F HA 0.840 5.367 4.527 0.000 0.000 0.337 111 F C -0.752 175.009 175.800 -0.066 0.000 1.105 111 F CA -1.605 56.408 58.000 0.022 0.000 1.049 111 F CB 0.297 39.333 39.000 0.060 0.000 1.139 111 F HN 0.455 nan 8.300 nan 0.000 0.479 112 F N 0.369 120.210 119.950 -0.180 0.000 2.561 112 F HA 0.884 5.412 4.527 0.000 0.000 0.321 112 F C -0.390 175.287 175.800 -0.206 0.000 1.065 112 F CA -1.060 56.699 58.000 -0.403 0.000 0.934 112 F CB 1.452 39.837 39.000 -1.025 0.000 1.215 112 F HN 0.736 nan 8.300 nan 0.000 0.471 113 T N -0.439 114.160 114.554 0.075 0.000 2.918 113 T HA 0.822 5.172 4.350 0.001 0.000 0.286 113 T C -0.538 174.268 174.700 0.177 0.000 1.026 113 T CA -0.088 62.064 62.100 0.087 0.000 1.031 113 T CB 1.429 70.341 68.868 0.074 0.000 1.046 113 T HN 1.430 nan 8.240 nan 0.000 0.479 114 S N 0.294 116.105 115.700 0.186 0.000 2.643 114 S HA 0.681 5.152 4.470 0.001 0.000 0.270 114 S C 0.176 174.894 174.600 0.197 0.000 1.166 114 S CA -0.561 57.775 58.200 0.228 0.000 0.815 114 S CB 0.935 64.344 63.200 0.349 0.000 1.139 114 S HN 1.478 nan 8.310 nan 0.000 0.472 115 A N -0.309 122.620 122.820 0.181 0.000 2.462 115 A HA 0.669 4.989 4.320 0.001 0.000 0.261 115 A C 1.447 179.108 177.584 0.129 0.000 1.323 115 A CA 0.336 52.453 52.037 0.134 0.000 0.913 115 A CB -1.507 17.553 19.000 0.101 0.000 1.028 115 A HN 2.523 nan 8.150 nan 0.000 0.511 116 G N -0.963 107.967 108.800 0.217 0.000 2.176 116 G HA2 -0.159 3.801 3.960 0.001 0.000 0.232 116 G HA3 -0.159 3.801 3.960 0.001 0.000 0.232 116 G C 0.402 175.168 174.900 -0.222 0.000 0.986 116 G CA 0.651 45.817 45.100 0.110 0.000 0.643 116 G HN 1.647 nan 8.290 nan 0.000 0.522 117 T N -2.747 111.716 114.554 -0.151 0.000 2.916 117 T HA 0.598 4.948 4.350 0.001 0.000 0.292 117 T C 0.385 175.005 174.700 -0.134 0.000 1.055 117 T CA 0.276 62.244 62.100 -0.220 0.000 1.009 117 T CB 1.811 70.636 68.868 -0.072 0.000 1.118 117 T HN 0.765 nan 8.240 nan 0.000 0.497 118 N N 0.262 118.887 118.700 -0.126 0.000 2.776 118 N HA -0.184 4.556 4.740 0.001 0.000 0.249 118 N C 0.594 176.112 175.510 0.013 0.000 1.111 118 N CA 1.150 54.181 53.050 -0.031 0.000 0.711 118 N CB -1.958 36.545 38.487 0.027 0.000 1.065 118 N HN 0.901 nan 8.380 nan 0.000 0.556 119 H N 0.381 119.380 119.070 -0.117 0.000 2.357 119 H HA 0.023 4.579 4.556 0.000 0.000 0.301 119 H C 1.794 177.032 175.328 -0.150 0.000 1.082 119 H CA 1.085 56.992 56.048 -0.235 0.000 1.342 119 H CB 0.286 30.015 29.762 -0.055 0.000 1.389 119 H HN 0.267 nan 8.280 nan 0.000 0.511 120 K N 0.785 121.211 120.400 0.044 0.000 2.097 120 K HA -0.098 4.222 4.320 0.001 0.000 0.206 120 K C 2.502 179.033 176.600 -0.115 0.000 1.049 120 K CA 0.895 57.174 56.287 -0.012 0.000 0.933 120 K CB -0.043 32.444 32.500 -0.021 0.000 0.717 120 K HN 0.199 nan 8.250 nan 0.000 0.442 121 A N 0.838 123.564 122.820 -0.156 0.000 1.902 121 A HA -0.214 4.107 4.320 0.001 0.000 0.217 121 A C 2.061 179.428 177.584 -0.363 0.000 1.181 121 A CA 1.321 53.156 52.037 -0.336 0.000 0.623 121 A CB -0.792 18.083 19.000 -0.208 0.000 0.818 121 A HN 0.419 nan 8.150 nan 0.000 0.443 122 Y N 0.805 120.923 120.300 -0.304 0.000 2.128 122 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 122 Y C 2.355 178.111 175.900 -0.240 0.000 1.154 122 Y CA 2.089 60.001 58.100 -0.313 0.000 1.149 122 Y CB -0.464 37.687 38.460 -0.514 0.000 0.976 122 Y HN 0.070 nan 8.280 nan 0.000 0.505 123 V N -0.741 119.194 119.914 0.034 0.000 2.287 123 V HA -0.324 3.797 4.120 0.001 0.000 0.248 123 V C 2.655 178.707 176.094 -0.070 0.000 1.053 123 V CA 2.168 64.512 62.300 0.073 0.000 1.027 123 V CB -1.257 30.629 31.823 0.106 0.000 0.646 123 V HN 0.526 nan 8.190 nan 0.000 0.447 124 S N -0.965 114.606 115.700 -0.216 0.000 2.356 124 S HA -0.257 4.213 4.470 0.001 0.000 0.223 124 S C 1.906 176.306 174.600 -0.334 0.000 1.032 124 S CA 2.122 60.151 58.200 -0.284 0.000 1.005 124 S CB -0.405 62.550 63.200 -0.408 0.000 0.867 124 S HN 0.804 nan 8.310 nan 0.000 0.449 125 H N -1.372 117.448 119.070 -0.417 0.000 2.395 125 H HA 0.044 4.600 4.556 0.001 0.000 0.299 125 H C 1.826 176.715 175.328 -0.732 0.000 1.070 125 H CA 1.399 57.057 56.048 -0.651 0.000 1.356 125 H CB -0.208 28.941 29.762 -1.021 0.000 1.401 125 H HN 0.492 nan 8.280 nan 0.000 0.524 126 F N 1.859 121.441 119.950 -0.614 0.000 2.102 126 F HA -0.229 4.298 4.527 0.001 0.000 0.298 126 F C 2.076 177.770 175.800 -0.177 0.000 1.105 126 F CA 1.264 58.988 58.000 -0.459 0.000 1.239 126 F CB -0.196 38.546 39.000 -0.430 0.000 0.991 126 F HN 0.091 nan 8.300 nan 0.000 0.474 127 N N 0.583 119.261 118.700 -0.038 0.000 2.166 127 N HA -0.189 4.552 4.740 0.001 0.000 0.186 127 N C 1.748 177.201 175.510 -0.094 0.000 1.019 127 N CA 1.744 54.773 53.050 -0.034 0.000 0.856 127 N CB -0.334 38.175 38.487 0.036 0.000 0.993 127 N HN 0.533 nan 8.380 nan 0.000 0.426 128 E N -0.238 119.915 120.200 -0.079 0.000 2.051 128 E HA -0.172 4.178 4.350 0.001 0.000 0.192 128 E C 1.731 178.385 176.600 0.091 0.000 0.991 128 E CA 0.886 57.296 56.400 0.017 0.000 0.799 128 E CB -0.133 29.616 29.700 0.082 0.000 0.748 128 E HN 0.411 nan 8.360 nan 0.000 0.449 129 W N 0.398 121.561 121.300 -0.227 0.000 2.392 129 W HA 0.004 4.664 4.660 0.000 0.000 0.279 129 W C 2.193 178.489 176.519 -0.372 0.000 1.225 129 W CA 0.816 57.977 57.345 -0.306 0.000 1.233 129 W CB -0.675 28.576 29.460 -0.347 0.000 1.122 129 W HN 0.064 nan 8.180 nan 0.000 0.561 130 A N -0.428 122.242 122.820 -0.249 0.000 2.251 130 A HA -0.010 4.310 4.320 0.001 0.000 0.209 130 A C 0.417 177.922 177.584 -0.131 0.000 1.187 130 A CA 0.215 52.085 52.037 -0.278 0.000 0.823 130 A CB -0.758 17.987 19.000 -0.426 0.000 0.846 130 A HN 0.018 nan 8.150 nan 0.000 0.486 131 D N -0.575 119.774 120.400 -0.086 0.000 2.658 131 D HA 0.292 4.933 4.640 0.001 0.000 0.230 131 D C 1.371 177.642 176.300 -0.048 0.000 1.118 131 D CA 2.128 56.098 54.000 -0.049 0.000 0.848 131 D CB 0.088 40.871 40.800 -0.028 0.000 1.160 131 D HN 0.501 nan 8.370 nan 0.000 0.497 132 G N 2.489 111.268 108.800 -0.035 0.000 2.284 132 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 132 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 132 G C 0.309 175.192 174.900 -0.029 0.000 1.009 132 G CA 0.078 45.158 45.100 -0.032 0.000 0.625 132 G HN 0.532 nan 8.290 nan 0.000 0.501 133 L N 0.841 122.048 121.223 -0.026 0.000 2.399 133 L HA 0.506 4.847 4.340 0.001 0.000 0.265 133 L C 0.469 177.341 176.870 0.003 0.000 1.089 133 L CA -0.976 53.861 54.840 -0.004 0.000 0.802 133 L CB 1.031 43.106 42.059 0.027 0.000 1.180 133 L HN 0.151 nan 8.230 nan 0.000 0.454 134 N N 1.477 120.177 118.700 -0.001 0.000 2.605 134 N HA 0.138 4.878 4.740 0.001 0.000 0.258 134 N C -1.050 174.480 175.510 0.033 0.000 1.156 134 N CA -0.199 52.851 53.050 0.000 0.000 1.008 134 N CB 0.316 38.783 38.487 -0.034 0.000 1.354 134 N HN 0.260 nan 8.380 nan 0.000 0.509 135 V N 5.903 125.846 119.914 0.048 0.000 2.408 135 V HA 0.133 4.253 4.120 0.001 0.000 0.267 135 V C 1.736 177.844 176.094 0.024 0.000 1.047 135 V CA -0.437 61.905 62.300 0.070 0.000 0.937 135 V CB 0.538 32.453 31.823 0.152 0.000 0.999 135 V HN 0.624 nan 8.190 nan 0.000 0.472 136 I N 1.938 122.481 120.570 -0.044 0.000 3.603 136 I HA 0.649 4.819 4.170 0.001 0.000 0.297 136 I C 0.804 176.907 176.117 -0.023 0.000 1.269 136 I CA 0.477 61.755 61.300 -0.037 0.000 1.361 136 I CB 0.333 38.305 38.000 -0.047 0.000 1.063 136 I HN 0.639 nan 8.210 nan 0.000 0.448 137 G N 0.299 109.031 108.800 -0.113 0.000 2.387 137 G HA2 0.507 4.467 3.960 0.001 0.000 0.294 137 G HA3 0.507 4.467 3.960 0.001 0.000 0.294 137 G C -1.817 173.081 174.900 -0.003 0.000 1.509 137 G CA -0.435 44.713 45.100 0.080 0.000 0.806 137 G HN -0.062 nan 8.290 nan 0.000 0.546 138 V N -0.167 119.894 119.914 0.244 0.000 2.733 138 V HA 0.920 5.040 4.120 0.001 0.000 0.306 138 V C 0.171 176.500 176.094 0.391 0.000 1.084 138 V CA 0.084 62.534 62.300 0.249 0.000 0.905 138 V CB 1.121 33.060 31.823 0.194 0.000 1.010 138 V HN 2.114 nan 8.190 nan 0.000 0.424 139 A N 3.984 127.006 122.820 0.336 0.000 2.610 139 A HA 0.829 5.149 4.320 0.001 0.000 0.291 139 A C -0.872 176.292 177.584 -0.700 0.000 1.086 139 A CA -0.863 51.159 52.037 -0.024 0.000 0.677 139 A CB 1.658 20.634 19.000 -0.042 0.000 1.278 139 A HN 0.772 nan 8.150 nan 0.000 0.414 140 R N 0.824 120.694 120.500 -1.050 0.000 2.438 140 R HA 0.376 4.717 4.340 0.001 0.000 0.287 140 R C -0.205 175.732 176.300 -0.604 0.000 1.077 140 R CA 0.533 55.837 56.100 -1.327 0.000 1.034 140 R CB 0.105 29.877 30.300 -0.879 0.000 0.993 140 R HN 0.859 nan 8.270 nan 0.000 0.459 141 D N 1.230 121.366 120.400 -0.440 0.000 3.321 141 D HA -0.272 4.368 4.640 0.001 0.000 0.178 141 D C 0.181 176.328 176.300 -0.255 0.000 1.208 141 D CA 1.875 55.738 54.000 -0.228 0.000 1.074 141 D CB -0.465 40.211 40.800 -0.205 0.000 0.560 141 D HN 0.848 nan 8.370 nan 0.000 0.618 142 D N -0.513 119.718 120.400 -0.283 0.000 2.427 142 D HA 0.109 4.749 4.640 0.001 0.000 0.224 142 D C 1.117 177.195 176.300 -0.369 0.000 1.157 142 D CA 0.814 54.610 54.000 -0.339 0.000 0.828 142 D CB -0.471 40.156 40.800 -0.287 0.000 0.974 142 D HN 0.276 nan 8.370 nan 0.000 0.498 143 S N 0.140 115.619 115.700 -0.368 0.000 2.442 143 S HA -0.130 4.340 4.470 0.001 0.000 0.236 143 S C 1.148 175.490 174.600 -0.431 0.000 1.007 143 S CA 0.610 58.608 58.200 -0.336 0.000 0.965 143 S CB -0.106 62.930 63.200 -0.273 0.000 0.773 143 S HN 0.148 nan 8.310 nan 0.000 0.504 144 E N 0.258 120.026 120.200 -0.720 0.000 2.714 144 E HA 0.306 4.657 4.350 0.001 0.000 0.219 144 E C 1.358 177.189 176.600 -1.283 0.000 0.979 144 E CA -0.033 55.783 56.400 -0.973 0.000 1.092 144 E CB 0.512 29.573 29.700 -1.066 0.000 1.049 144 E HN 0.347 nan 8.360 nan 0.000 0.487 145 V N 2.684 122.077 119.914 -0.868 0.000 2.332 145 V HA -0.303 3.817 4.120 0.001 0.000 0.248 145 V C 2.319 178.276 176.094 -0.229 0.000 1.055 145 V CA 2.494 64.520 62.300 -0.455 0.000 1.038 145 V CB -0.467 31.188 31.823 -0.279 0.000 0.651 145 V HN 0.359 nan 8.190 nan 0.000 0.450 146 D N 0.460 120.721 120.400 -0.232 0.000 2.104 146 D HA -0.273 4.367 4.640 0.001 0.000 0.194 146 D C 1.957 178.206 176.300 -0.084 0.000 0.994 146 D CA 1.742 55.666 54.000 -0.126 0.000 0.830 146 D CB -0.475 40.252 40.800 -0.123 0.000 0.959 146 D HN 0.399 nan 8.370 nan 0.000 0.452 147 K N -0.552 119.757 120.400 -0.152 0.000 2.026 147 K HA -0.097 4.223 4.320 0.001 0.000 0.208 147 K C 2.270 178.942 176.600 0.120 0.000 1.048 147 K CA 1.212 57.469 56.287 -0.050 0.000 0.929 147 K CB -0.233 32.211 32.500 -0.093 0.000 0.713 147 K HN 0.237 nan 8.250 nan 0.000 0.439 148 W N 1.034 122.334 121.300 0.001 0.000 2.374 148 W HA -0.031 4.629 4.660 0.000 0.000 0.288 148 W C 2.194 178.728 176.519 0.024 0.000 1.218 148 W CA 0.463 57.819 57.345 0.018 0.000 1.245 148 W CB -1.064 28.408 29.460 0.019 0.000 1.126 148 W HN 0.006 nan 8.180 nan 0.000 0.545 149 S N -0.476 115.358 115.700 0.224 0.000 2.436 149 S HA -0.067 4.403 4.470 0.001 0.000 0.228 149 S C 1.221 175.882 174.600 0.102 0.000 1.014 149 S CA 0.461 58.745 58.200 0.141 0.000 0.950 149 S CB 0.072 63.322 63.200 0.085 0.000 0.784 149 S HN 0.166 nan 8.310 nan 0.000 0.504 150 K N 0.000 120.453 120.400 0.089 0.000 2.780 150 K HA 0.000 4.320 4.320 0.001 0.000 0.191 150 K CA 0.000 56.325 56.287 0.064 0.000 0.838 150 K CB 0.000 32.531 32.500 0.051 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543