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 3gfq_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGLGGI NALNNMRTVM RGVYANVIPK QLVLDPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.291 176.300 -0.016 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 3 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 4 L N 4.877 126.084 121.223 -0.028 0.000 2.341 4 L HA 0.853 5.194 4.340 0.002 0.000 0.278 4 L C -1.722 175.126 176.870 -0.036 0.000 1.005 4 L CA -0.428 54.391 54.840 -0.035 0.000 0.818 4 L CB 2.108 44.137 42.059 -0.050 0.000 1.259 4 L HN 0.516 nan 8.230 nan 0.000 0.418 5 V N 6.215 126.108 119.914 -0.035 0.000 2.459 5 V HA 0.522 4.643 4.120 0.002 0.000 0.295 5 V C -0.035 176.037 176.094 -0.037 0.000 1.029 5 V CA -0.451 61.829 62.300 -0.033 0.000 0.874 5 V CB 1.647 33.456 31.823 -0.024 0.000 0.985 5 V HN 0.602 nan 8.190 nan 0.000 0.438 6 I N 3.796 124.347 120.570 -0.032 0.000 2.389 6 I HA 0.369 4.540 4.170 0.002 0.000 0.288 6 I C -0.296 175.804 176.117 -0.029 0.000 0.999 6 I CA -0.609 60.669 61.300 -0.037 0.000 1.129 6 I CB 1.824 39.807 38.000 -0.028 0.000 1.288 6 I HN 0.562 nan 8.210 nan 0.000 0.444 7 N N 4.368 123.054 118.700 -0.024 0.000 2.430 7 N HA 0.217 4.957 4.740 0.002 0.000 0.265 7 N C 0.878 176.373 175.510 -0.025 0.000 1.100 7 N CA 0.036 53.074 53.050 -0.019 0.000 0.961 7 N CB 1.739 40.225 38.487 -0.002 0.000 1.075 7 N HN 0.744 nan 8.380 nan 0.000 0.478 8 G N 1.830 110.598 108.800 -0.052 0.000 2.453 8 G HA2 -0.102 3.859 3.960 0.002 0.000 0.215 8 G HA3 -0.102 3.859 3.960 0.002 0.000 0.215 8 G C 0.564 175.408 174.900 -0.095 0.000 1.147 8 G CA 0.274 45.328 45.100 -0.077 0.000 0.802 8 G HN 0.578 nan 8.290 nan 0.000 0.535 9 T N 1.784 116.279 114.554 -0.099 0.000 2.834 9 T HA 0.373 4.724 4.350 0.002 0.000 0.298 9 T C -1.486 173.212 174.700 -0.003 0.000 0.966 9 T CA -1.253 60.798 62.100 -0.081 0.000 1.141 9 T CB 1.652 70.474 68.868 -0.077 0.000 0.905 9 T HN -0.047 nan 8.240 nan 0.000 0.535 10 P HA 0.123 nan 4.420 nan 0.000 0.245 10 P C -0.048 177.276 177.300 0.041 0.000 1.206 10 P CA 0.196 63.337 63.100 0.068 0.000 0.781 10 P CB 0.213 31.978 31.700 0.108 0.000 0.994 11 R N 1.029 121.519 120.500 -0.016 0.000 2.288 11 R HA 0.145 4.486 4.340 0.002 0.000 0.330 11 R C 1.017 177.240 176.300 -0.128 0.000 1.069 11 R CA 0.021 56.018 56.100 -0.171 0.000 0.941 11 R CB 0.353 30.383 30.300 -0.450 0.000 0.998 11 R HN 0.167 nan 8.270 nan 0.000 0.452 12 K N 1.667 122.081 120.400 0.024 0.000 2.152 12 K HA -0.158 4.163 4.320 0.002 0.000 0.206 12 K C 1.367 178.026 176.600 0.098 0.000 1.048 12 K CA 1.337 57.676 56.287 0.088 0.000 0.933 12 K CB -0.026 32.559 32.500 0.142 0.000 0.721 12 K HN 0.680 nan 8.250 nan 0.000 0.447 13 H N -0.865 118.228 119.070 0.039 0.000 2.538 13 H HA 0.214 4.771 4.556 0.001 0.000 0.286 13 H C 0.487 175.838 175.328 0.038 0.000 1.035 13 H CA -0.092 55.976 56.048 0.034 0.000 1.169 13 H CB -0.598 29.180 29.762 0.028 0.000 1.417 13 H HN 0.003 nan 8.280 nan 0.000 0.567 14 G N 0.977 109.663 108.800 -0.190 0.000 2.503 14 G HA2 0.157 4.118 3.960 0.002 0.000 0.257 14 G HA3 0.157 4.118 3.960 0.002 0.000 0.257 14 G C 0.730 175.606 174.900 -0.040 0.000 1.214 14 G CA -0.712 44.303 45.100 -0.142 0.000 0.839 14 G HN 0.279 nan 8.290 nan 0.000 0.559 15 R N 0.108 120.593 120.500 -0.025 0.000 2.075 15 R HA -0.045 4.296 4.340 0.002 0.000 0.226 15 R C 2.807 179.100 176.300 -0.011 0.000 1.114 15 R CA 1.469 57.565 56.100 -0.007 0.000 0.972 15 R CB -0.509 29.788 30.300 -0.004 0.000 0.869 15 R HN 0.557 nan 8.270 nan 0.000 0.437 16 T N 1.018 115.555 114.554 -0.029 0.000 2.778 16 T HA -0.208 4.142 4.350 0.002 0.000 0.269 16 T C 1.720 176.411 174.700 -0.015 0.000 1.050 16 T CA 1.357 63.436 62.100 -0.035 0.000 1.137 16 T CB -0.194 68.630 68.868 -0.074 0.000 0.860 16 T HN 0.281 nan 8.240 nan 0.000 0.468 17 R N 0.349 120.843 120.500 -0.011 0.000 2.081 17 R HA -0.000 4.341 4.340 0.002 0.000 0.235 17 R C 2.355 178.672 176.300 0.029 0.000 1.131 17 R CA 1.154 57.259 56.100 0.008 0.000 0.960 17 R CB -0.320 29.985 30.300 0.008 0.000 0.856 17 R HN 0.402 nan 8.270 nan 0.000 0.436 18 I N 0.514 121.102 120.570 0.030 0.000 2.163 18 I HA -0.246 3.925 4.170 0.002 0.000 0.240 18 I C 2.590 178.753 176.117 0.077 0.000 1.081 18 I CA 1.287 62.617 61.300 0.049 0.000 1.353 18 I CB -0.502 37.519 38.000 0.034 0.000 1.054 18 I HN 0.273 nan 8.210 nan 0.000 0.407 19 A N 0.912 123.765 122.820 0.054 0.000 1.892 19 A HA -0.266 4.055 4.320 0.002 0.000 0.218 19 A C 2.542 180.201 177.584 0.124 0.000 1.188 19 A CA 2.248 54.332 52.037 0.079 0.000 0.631 19 A CB -0.986 18.034 19.000 0.032 0.000 0.822 19 A HN 0.475 nan 8.150 nan 0.000 0.447 20 A N -0.529 122.332 122.820 0.068 0.000 1.865 20 A HA -0.136 4.184 4.320 0.002 0.000 0.217 20 A C 2.475 180.098 177.584 0.065 0.000 1.191 20 A CA 2.354 54.422 52.037 0.051 0.000 0.623 20 A CB -1.131 17.881 19.000 0.021 0.000 0.826 20 A HN 0.502 nan 8.150 nan 0.000 0.444 21 S N -1.554 114.188 115.700 0.070 0.000 2.359 21 S HA -0.222 4.249 4.470 0.002 0.000 0.224 21 S C 1.824 176.468 174.600 0.072 0.000 1.035 21 S CA 1.657 59.894 58.200 0.062 0.000 1.018 21 S CB -0.691 62.547 63.200 0.065 0.000 0.876 21 S HN 0.686 nan 8.310 nan 0.000 0.448 22 Y N 2.347 122.651 120.300 0.008 0.000 2.081 22 Y HA -0.235 4.316 4.550 0.001 0.000 0.280 22 Y C 1.956 177.872 175.900 0.026 0.000 1.163 22 Y CA 1.497 59.602 58.100 0.008 0.000 1.135 22 Y CB -0.603 37.866 38.460 0.015 0.000 0.970 22 Y HN 0.179 nan 8.280 nan 0.000 0.498 23 I N 0.344 120.951 120.570 0.061 0.000 2.118 23 I HA -0.390 3.781 4.170 0.002 0.000 0.241 23 I C 2.699 178.800 176.117 -0.025 0.000 1.070 23 I CA 1.547 62.857 61.300 0.017 0.000 1.327 23 I CB -0.951 37.092 38.000 0.072 0.000 1.034 23 I HN 0.393 nan 8.210 nan 0.000 0.405 24 A N 0.423 123.228 122.820 -0.026 0.000 2.019 24 A HA -0.102 4.219 4.320 0.002 0.000 0.219 24 A C 2.437 179.966 177.584 -0.092 0.000 1.164 24 A CA 1.869 53.888 52.037 -0.029 0.000 0.644 24 A CB -0.608 18.386 19.000 -0.010 0.000 0.805 24 A HN 0.490 nan 8.150 nan 0.000 0.449 25 A N -0.769 121.949 122.820 -0.169 0.000 1.878 25 A HA 0.187 4.508 4.320 0.002 0.000 0.213 25 A C 2.009 179.258 177.584 -0.558 0.000 1.192 25 A CA 1.261 53.138 52.037 -0.268 0.000 0.619 25 A CB -0.552 18.340 19.000 -0.179 0.000 0.837 25 A HN 0.621 nan 8.150 nan 0.000 0.446 26 L N -1.499 119.384 121.223 -0.567 0.000 2.083 26 L HA -0.091 4.250 4.340 0.002 0.000 0.209 26 L C 1.410 177.799 176.870 -0.802 0.000 1.083 26 L CA 1.883 56.291 54.840 -0.720 0.000 0.752 26 L CB -0.613 40.931 42.059 -0.857 0.000 0.899 26 L HN 0.476 nan 8.230 nan 0.000 0.433 27 Y N -1.160 118.895 120.300 -0.410 0.000 2.584 27 Y HA 0.264 4.815 4.550 0.002 0.000 0.254 27 Y C 0.249 176.088 175.900 -0.102 0.000 1.177 27 Y CA -0.750 57.228 58.100 -0.203 0.000 1.216 27 Y CB -0.341 38.053 38.460 -0.109 0.000 1.172 27 Y HN 0.206 nan 8.280 nan 0.000 0.529 28 H N 0.436 119.519 119.070 0.022 0.000 2.527 28 H HA -0.158 4.399 4.556 0.002 0.000 0.321 28 H C 0.622 175.967 175.328 0.029 0.000 1.092 28 H CA 1.101 57.154 56.048 0.008 0.000 1.118 28 H CB -1.666 28.090 29.762 -0.010 0.000 1.536 28 H HN 0.426 nan 8.280 nan 0.000 0.407 29 T N -2.945 111.661 114.554 0.086 0.000 2.884 29 T HA 0.357 4.708 4.350 0.002 0.000 0.277 29 T C 0.426 175.146 174.700 0.033 0.000 0.976 29 T CA -0.897 61.237 62.100 0.058 0.000 0.956 29 T CB 2.783 71.668 68.868 0.029 0.000 1.113 29 T HN 0.172 nan 8.240 nan 0.000 0.554 30 D N -0.414 119.994 120.400 0.014 0.000 2.357 30 D HA 0.433 5.074 4.640 0.002 0.000 0.242 30 D C -0.976 175.316 176.300 -0.014 0.000 1.153 30 D CA -0.421 53.578 54.000 -0.002 0.000 0.918 30 D CB 0.741 41.531 40.800 -0.016 0.000 1.181 30 D HN 0.515 nan 8.370 nan 0.000 0.435 31 L N 3.218 124.429 121.223 -0.020 0.000 2.470 31 L HA 0.494 4.835 4.340 0.002 0.000 0.268 31 L C -1.525 175.314 176.870 -0.051 0.000 0.964 31 L CA -0.413 54.411 54.840 -0.026 0.000 0.839 31 L CB 1.532 43.589 42.059 -0.004 0.000 1.276 31 L HN 0.421 nan 8.230 nan 0.000 0.403 32 I N 4.254 124.771 120.570 -0.088 0.000 2.354 32 I HA 0.311 4.482 4.170 0.002 0.000 0.286 32 I C -0.904 175.169 176.117 -0.073 0.000 1.007 32 I CA -0.466 60.740 61.300 -0.156 0.000 1.167 32 I CB 1.619 39.426 38.000 -0.320 0.000 1.320 32 I HN 0.551 nan 8.210 nan 0.000 0.458 33 D N 7.429 127.834 120.400 0.008 0.000 2.473 33 D HA 0.228 4.869 4.640 0.002 0.000 0.226 33 D C 0.998 177.364 176.300 0.111 0.000 1.089 33 D CA -0.300 53.731 54.000 0.052 0.000 0.883 33 D CB 1.188 42.027 40.800 0.064 0.000 1.029 33 D HN 0.454 nan 8.370 nan 0.000 0.517 34 L N 2.398 123.673 121.223 0.086 0.000 2.261 34 L HA -0.161 4.180 4.340 0.002 0.000 0.216 34 L C 2.238 179.182 176.870 0.123 0.000 1.114 34 L CA 0.836 55.756 54.840 0.133 0.000 0.777 34 L CB -0.329 41.785 42.059 0.092 0.000 0.910 34 L HN 0.345 nan 8.230 nan 0.000 0.440 35 S N -0.570 115.182 115.700 0.087 0.000 2.423 35 S HA -0.145 4.326 4.470 0.002 0.000 0.231 35 S C 1.694 176.345 174.600 0.084 0.000 1.014 35 S CA 1.151 59.395 58.200 0.074 0.000 0.965 35 S CB 0.109 63.339 63.200 0.050 0.000 0.785 35 S HN 0.477 nan 8.310 nan 0.000 0.495 36 E N -0.691 119.573 120.200 0.106 0.000 2.306 36 E HA 0.158 4.509 4.350 0.002 0.000 0.201 36 E C -0.082 176.582 176.600 0.106 0.000 0.874 36 E CA -0.108 56.349 56.400 0.095 0.000 0.972 36 E CB -0.187 29.572 29.700 0.097 0.000 0.957 36 E HN 0.588 nan 8.360 nan 0.000 0.492 37 F N 3.377 123.336 119.950 0.014 0.000 2.678 37 F HA 0.070 4.598 4.527 0.002 0.000 0.358 37 F C -0.099 175.707 175.800 0.010 0.000 1.256 37 F CA -0.226 57.778 58.000 0.005 0.000 1.278 37 F CB -0.012 38.989 39.000 0.001 0.000 1.681 37 F HN -0.334 nan 8.300 nan 0.000 0.661 38 V N 6.223 126.116 119.914 -0.035 0.000 2.405 38 V HA 0.080 4.201 4.120 0.002 0.000 0.264 38 V C 0.513 176.573 176.094 -0.057 0.000 1.048 38 V CA -0.306 61.996 62.300 0.004 0.000 0.966 38 V CB 0.443 32.266 31.823 -0.001 0.000 1.015 38 V HN 0.419 nan 8.190 nan 0.000 0.477 39 L N 6.985 128.238 121.223 0.050 0.000 2.431 39 L HA 0.548 4.889 4.340 0.002 0.000 0.260 39 L C -1.878 175.054 176.870 0.104 0.000 1.098 39 L CA -1.715 53.143 54.840 0.029 0.000 0.800 39 L CB 1.154 43.264 42.059 0.085 0.000 1.210 39 L HN 0.458 nan 8.230 nan 0.000 0.465 40 P HA 0.176 nan 4.420 nan 0.000 0.276 40 P C -1.019 176.476 177.300 0.325 0.000 1.261 40 P CA -0.529 62.681 63.100 0.184 0.000 0.800 40 P CB 0.612 32.406 31.700 0.156 0.000 1.066 41 V N 2.179 122.227 119.914 0.223 0.000 2.521 41 V HA -0.012 4.109 4.120 0.002 0.000 0.286 41 V C 0.696 176.911 176.094 0.201 0.000 1.034 41 V CA -0.103 62.321 62.300 0.208 0.000 1.045 41 V CB -0.987 30.910 31.823 0.122 0.000 0.974 41 V HN 0.441 nan 8.190 nan 0.000 0.480 42 F N 6.381 126.279 119.950 -0.087 0.000 2.613 42 F HA -0.058 4.469 4.527 0.001 0.000 0.373 42 F C 1.172 176.899 175.800 -0.121 0.000 1.085 42 F CA 0.991 58.773 58.000 -0.365 0.000 1.309 42 F CB 0.457 39.066 39.000 -0.651 0.000 0.986 42 F HN 0.775 nan 8.300 nan 0.000 0.592 43 N N 2.491 120.660 118.700 -0.886 0.000 2.142 43 N HA 0.130 4.871 4.740 0.002 0.000 0.233 43 N C 0.643 175.697 175.510 -0.760 0.000 1.335 43 N CA 0.241 52.936 53.050 -0.592 0.000 0.837 43 N CB 0.069 38.411 38.487 -0.242 0.000 1.238 43 N HN 1.020 nan 8.380 nan 0.000 0.501 44 G N 0.388 108.240 108.800 -1.580 0.000 2.258 44 G HA2 -0.306 3.655 3.960 0.002 0.000 0.274 44 G HA3 -0.306 3.655 3.960 0.002 0.000 0.274 44 G C -0.674 174.038 174.900 -0.313 0.000 1.021 44 G CA 0.662 45.282 45.100 -0.798 0.000 0.798 44 G HN 0.580 nan 8.290 nan 0.000 0.507 45 E N -0.854 119.174 120.200 -0.286 0.000 2.195 45 E HA 0.626 4.977 4.350 0.002 0.000 0.271 45 E C 1.333 177.903 176.600 -0.050 0.000 0.923 45 E CA -0.327 56.000 56.400 -0.121 0.000 0.790 45 E CB 1.476 31.114 29.700 -0.103 0.000 1.155 45 E HN 0.270 nan 8.360 nan 0.000 0.402 46 A N 3.155 125.966 122.820 -0.015 0.000 1.908 46 A HA -0.265 4.056 4.320 0.002 0.000 0.218 46 A C 1.720 179.316 177.584 0.021 0.000 1.181 46 A CA 1.743 53.788 52.037 0.015 0.000 0.627 46 A CB -0.423 18.585 19.000 0.014 0.000 0.818 46 A HN 0.633 nan 8.150 nan 0.000 0.445 47 E N 0.040 120.245 120.200 0.007 0.000 2.070 47 E HA -0.243 4.107 4.350 0.002 0.000 0.197 47 E C 2.140 178.753 176.600 0.022 0.000 1.004 47 E CA 1.638 58.044 56.400 0.010 0.000 0.805 47 E CB -0.415 29.285 29.700 0.000 0.000 0.744 47 E HN 0.731 nan 8.360 nan 0.000 0.451 48 Q N 0.009 119.827 119.800 0.031 0.000 2.112 48 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 48 Q C 2.363 178.418 176.000 0.093 0.000 0.987 48 Q CA 1.577 57.425 55.803 0.075 0.000 0.858 48 Q CB -0.291 28.525 28.738 0.130 0.000 0.905 48 Q HN 0.216 nan 8.270 nan 0.000 0.420 49 S N 0.383 116.146 115.700 0.106 0.000 2.387 49 S HA -0.164 4.307 4.470 0.002 0.000 0.230 49 S C 1.365 176.000 174.600 0.059 0.000 1.035 49 S CA 1.166 59.434 58.200 0.114 0.000 1.014 49 S CB -0.054 63.210 63.200 0.107 0.000 0.836 49 S HN 0.355 nan 8.310 nan 0.000 0.466 50 E N 0.423 120.645 120.200 0.037 0.000 2.502 50 E HA 0.101 4.452 4.350 0.002 0.000 0.194 50 E C 0.041 176.642 176.600 0.003 0.000 1.062 50 E CA -0.128 56.283 56.400 0.019 0.000 0.867 50 E CB 0.002 29.711 29.700 0.015 0.000 0.888 50 E HN 0.504 nan 8.360 nan 0.000 0.510 51 L N 1.222 122.442 121.223 -0.006 0.000 2.483 51 L HA -0.077 4.264 4.340 0.002 0.000 0.276 51 L C 1.522 178.370 176.870 -0.037 0.000 1.213 51 L CA -0.317 54.504 54.840 -0.032 0.000 0.843 51 L CB 0.407 42.431 42.059 -0.059 0.000 1.107 51 L HN 0.132 nan 8.230 nan 0.000 0.487 52 L N 2.655 123.851 121.223 -0.045 0.000 2.109 52 L HA -0.110 4.231 4.340 0.002 0.000 0.207 52 L C 2.256 179.112 176.870 -0.023 0.000 1.086 52 L CA 1.771 56.593 54.840 -0.031 0.000 0.760 52 L CB -0.486 41.552 42.059 -0.036 0.000 0.910 52 L HN 0.538 nan 8.230 nan 0.000 0.437 53 K N -1.457 118.891 120.400 -0.086 0.000 2.148 53 K HA -0.077 4.244 4.320 0.002 0.000 0.204 53 K C 1.913 178.572 176.600 0.097 0.000 1.050 53 K CA 1.240 57.480 56.287 -0.078 0.000 0.942 53 K CB -0.100 32.151 32.500 -0.416 0.000 0.724 53 K HN 0.208 nan 8.250 nan 0.000 0.446 54 V N 1.681 121.559 119.914 -0.061 0.000 2.358 54 V HA -0.247 3.874 4.120 0.002 0.000 0.246 54 V C 2.153 178.246 176.094 -0.001 0.000 1.047 54 V CA 1.638 63.874 62.300 -0.106 0.000 1.035 54 V CB -0.441 31.280 31.823 -0.170 0.000 0.658 54 V HN 0.339 nan 8.190 nan 0.000 0.452 55 Q N -0.219 119.590 119.800 0.014 0.000 2.084 55 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 55 Q C 2.276 178.295 176.000 0.032 0.000 0.978 55 Q CA 1.770 57.587 55.803 0.023 0.000 0.844 55 Q CB -0.206 28.542 28.738 0.018 0.000 0.898 55 Q HN 0.685 nan 8.270 nan 0.000 0.426 56 E N 0.547 120.788 120.200 0.069 0.000 2.077 56 E HA -0.203 4.147 4.350 0.002 0.000 0.193 56 E C 1.995 178.610 176.600 0.024 0.000 0.989 56 E CA 0.788 57.237 56.400 0.082 0.000 0.800 56 E CB -0.102 29.710 29.700 0.187 0.000 0.746 56 E HN 0.157 nan 8.360 nan 0.000 0.452 57 L N 1.881 123.129 121.223 0.041 0.000 1.970 57 L HA -0.246 4.095 4.340 0.002 0.000 0.212 57 L C 1.902 178.727 176.870 -0.075 0.000 1.071 57 L CA 1.972 56.762 54.840 -0.083 0.000 0.751 57 L CB -0.273 41.771 42.059 -0.026 0.000 0.889 57 L HN -0.078 nan 8.230 nan 0.000 0.432 58 K N -0.856 119.527 120.400 -0.029 0.000 2.032 58 K HA -0.270 4.051 4.320 0.002 0.000 0.209 58 K C 2.135 178.693 176.600 -0.069 0.000 1.048 58 K CA 1.982 58.243 56.287 -0.042 0.000 0.927 58 K CB -0.381 32.119 32.500 -0.000 0.000 0.712 58 K HN 0.575 nan 8.250 nan 0.000 0.441 59 Q N 1.360 121.134 119.800 -0.044 0.000 2.020 59 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 59 Q C 2.087 178.048 176.000 -0.065 0.000 0.982 59 Q CA 1.514 57.291 55.803 -0.044 0.000 0.838 59 Q CB 0.046 28.772 28.738 -0.020 0.000 0.899 59 Q HN 0.229 nan 8.270 nan 0.000 0.423 60 R N -0.407 120.048 120.500 -0.075 0.000 2.120 60 R HA -0.083 4.258 4.340 0.002 0.000 0.234 60 R C 2.310 178.540 176.300 -0.116 0.000 1.123 60 R CA 1.311 57.358 56.100 -0.089 0.000 0.975 60 R CB -0.087 30.148 30.300 -0.108 0.000 0.866 60 R HN 0.180 nan 8.270 nan 0.000 0.446 61 V N 0.221 120.042 119.914 -0.156 0.000 2.407 61 V HA -0.170 3.951 4.120 0.002 0.000 0.245 61 V C 2.012 177.968 176.094 -0.230 0.000 1.041 61 V CA 1.965 64.129 62.300 -0.227 0.000 1.040 61 V CB -0.312 31.305 31.823 -0.343 0.000 0.671 61 V HN 0.365 nan 8.190 nan 0.000 0.455 62 T N 0.396 114.840 114.554 -0.183 0.000 2.821 62 T HA -0.198 4.153 4.350 0.002 0.000 0.267 62 T C 1.749 176.395 174.700 -0.091 0.000 1.046 62 T CA 1.678 63.694 62.100 -0.140 0.000 1.139 62 T CB -0.205 68.605 68.868 -0.098 0.000 0.871 62 T HN 0.631 nan 8.240 nan 0.000 0.454 63 K N 1.358 121.712 120.400 -0.076 0.000 2.444 63 K HA 0.380 4.701 4.320 0.002 0.000 0.193 63 K C 0.625 177.199 176.600 -0.043 0.000 1.024 63 K CA -0.113 56.145 56.287 -0.048 0.000 1.077 63 K CB 0.142 32.620 32.500 -0.037 0.000 0.833 63 K HN 0.208 nan 8.250 nan 0.000 0.517 64 A N 2.558 125.342 122.820 -0.061 0.000 2.401 64 A HA 0.099 4.420 4.320 0.002 0.000 0.259 64 A C 0.311 177.880 177.584 -0.025 0.000 1.103 64 A CA -0.355 51.655 52.037 -0.045 0.000 0.789 64 A CB 0.424 19.387 19.000 -0.062 0.000 1.035 64 A HN 0.523 nan 8.150 nan 0.000 0.491 65 D N 0.928 121.324 120.400 -0.007 0.000 2.305 65 D HA 0.336 4.977 4.640 0.002 0.000 0.206 65 D C 0.436 176.750 176.300 0.023 0.000 0.974 65 D CA 1.079 55.087 54.000 0.012 0.000 0.871 65 D CB 0.027 40.838 40.800 0.018 0.000 0.947 65 D HN 0.751 nan 8.370 nan 0.000 0.516 66 A N -0.320 122.505 122.820 0.009 0.000 2.605 66 A HA 0.649 4.970 4.320 0.002 0.000 0.294 66 A C -1.687 175.893 177.584 -0.007 0.000 1.062 66 A CA -0.847 51.196 52.037 0.010 0.000 0.682 66 A CB 1.153 20.157 19.000 0.008 0.000 1.278 66 A HN 0.095 nan 8.150 nan 0.000 0.410 67 I N 1.321 121.890 120.570 -0.002 0.000 2.512 67 I HA 0.365 4.536 4.170 0.002 0.000 0.287 67 I C -0.892 175.213 176.117 -0.020 0.000 1.069 67 I CA -0.960 60.339 61.300 -0.001 0.000 1.056 67 I CB 2.131 40.158 38.000 0.046 0.000 1.229 67 I HN 0.333 nan 8.210 nan 0.000 0.429 68 V N 6.828 126.719 119.914 -0.038 0.000 2.385 68 V HA 0.254 4.375 4.120 0.002 0.000 0.269 68 V C -0.165 175.908 176.094 -0.035 0.000 1.043 68 V CA -0.412 61.857 62.300 -0.052 0.000 0.906 68 V CB 1.434 33.216 31.823 -0.069 0.000 0.995 68 V HN 0.383 nan 8.190 nan 0.000 0.467 69 L N 7.168 128.368 121.223 -0.038 0.000 2.262 69 L HA 0.566 4.906 4.340 0.002 0.000 0.288 69 L C -0.598 176.243 176.870 -0.049 0.000 1.035 69 L CA 0.171 54.990 54.840 -0.036 0.000 0.820 69 L CB 1.071 43.106 42.059 -0.040 0.000 1.204 69 L HN 0.482 nan 8.230 nan 0.000 0.424 70 L N 3.673 124.869 121.223 -0.046 0.000 2.329 70 L HA 0.754 5.095 4.340 0.002 0.000 0.279 70 L C 0.026 176.850 176.870 -0.077 0.000 1.014 70 L CA -0.043 54.765 54.840 -0.055 0.000 0.814 70 L CB 1.883 43.919 42.059 -0.039 0.000 1.257 70 L HN 0.527 nan 8.230 nan 0.000 0.424 71 S N 3.002 118.641 115.700 -0.102 0.000 2.546 71 S HA 0.707 5.178 4.470 0.002 0.000 0.272 71 S C -2.903 171.579 174.600 -0.197 0.000 1.140 71 S CA -1.161 56.945 58.200 -0.157 0.000 0.920 71 S CB 2.017 65.126 63.200 -0.152 0.000 1.083 71 S HN 0.315 nan 8.310 nan 0.000 0.476 72 P HA 0.200 nan 4.420 nan 0.000 0.274 72 P C -0.957 176.120 177.300 -0.372 0.000 1.231 72 P CA -0.271 62.630 63.100 -0.332 0.000 0.790 72 P CB 0.435 31.845 31.700 -0.484 0.000 0.951 73 E N 2.198 122.294 120.200 -0.173 0.000 2.166 73 E HA 0.101 4.452 4.350 0.002 0.000 0.279 73 E C -1.067 175.572 176.600 0.065 0.000 1.095 73 E CA -0.224 56.129 56.400 -0.079 0.000 0.888 73 E CB -0.117 29.571 29.700 -0.021 0.000 1.041 73 E HN 0.411 nan 8.360 nan 0.000 0.414 74 Y N 4.328 124.563 120.300 -0.108 0.000 2.402 74 Y HA 0.155 4.706 4.550 0.002 0.000 0.332 74 Y C -0.123 175.679 175.900 -0.163 0.000 0.960 74 Y CA -1.461 56.503 58.100 -0.226 0.000 1.228 74 Y CB 0.882 39.234 38.460 -0.181 0.000 1.120 74 Y HN 0.677 nan 8.280 nan 0.000 0.491 75 H N 1.138 120.292 119.070 0.139 0.000 2.692 75 H HA -0.184 4.373 4.556 0.002 0.000 0.316 75 H C 0.589 175.949 175.328 0.053 0.000 1.176 75 H CA 0.619 56.707 56.048 0.066 0.000 1.142 75 H CB -1.753 28.036 29.762 0.045 0.000 1.475 75 H HN 0.831 nan 8.280 nan 0.000 0.423 76 S N -2.189 113.579 115.700 0.113 0.000 3.641 76 S HA -0.123 4.348 4.470 0.002 0.000 0.346 76 S C 1.042 175.674 174.600 0.053 0.000 1.074 76 S CA 1.099 59.339 58.200 0.066 0.000 1.026 76 S CB -0.971 62.264 63.200 0.057 0.000 0.908 76 S HN 1.255 nan 8.310 nan 0.000 0.479 77 G N 0.047 108.881 108.800 0.056 0.000 2.660 77 G HA2 0.655 4.616 3.960 0.002 0.000 0.290 77 G HA3 0.655 4.616 3.960 0.002 0.000 0.290 77 G C -0.378 174.520 174.900 -0.003 0.000 1.432 77 G CA -0.540 44.578 45.100 0.030 0.000 0.807 77 G HN 0.501 nan 8.290 nan 0.000 0.485 78 M N 0.549 120.128 119.600 -0.036 0.000 2.167 78 M HA 0.505 4.985 4.480 0.002 0.000 0.300 78 M C 0.822 177.076 176.300 -0.075 0.000 1.171 78 M CA -0.205 55.043 55.300 -0.086 0.000 1.171 78 M CB 0.551 33.102 32.600 -0.083 0.000 1.396 78 M HN 0.715 nan 8.290 nan 0.000 0.466 79 S N 1.016 116.611 115.700 -0.175 0.000 2.568 79 S HA 0.237 4.708 4.470 0.002 0.000 0.282 79 S C 1.073 175.698 174.600 0.040 0.000 1.338 79 S CA -0.370 57.767 58.200 -0.106 0.000 1.045 79 S CB 0.684 63.734 63.200 -0.250 0.000 0.873 79 S HN 0.912 nan 8.310 nan 0.000 0.516 80 G N 1.215 110.098 108.800 0.140 0.000 2.422 80 G HA2 0.086 4.047 3.960 0.002 0.000 0.218 80 G HA3 0.086 4.047 3.960 0.002 0.000 0.218 80 G C 1.485 176.443 174.900 0.097 0.000 1.140 80 G CA 0.519 45.684 45.100 0.109 0.000 0.775 80 G HN 1.074 nan 8.290 nan 0.000 0.545 81 A N 0.575 123.462 122.820 0.111 0.000 1.877 81 A HA 0.050 4.371 4.320 0.002 0.000 0.216 81 A C 2.319 179.960 177.584 0.095 0.000 1.186 81 A CA 1.656 53.761 52.037 0.113 0.000 0.620 81 A CB -0.440 18.627 19.000 0.111 0.000 0.822 81 A HN 0.423 nan 8.150 nan 0.000 0.443 82 L N -0.363 120.887 121.223 0.045 0.000 2.027 82 L HA -0.083 4.258 4.340 0.002 0.000 0.206 82 L C 2.234 179.121 176.870 0.028 0.000 1.074 82 L CA 2.685 57.541 54.840 0.026 0.000 0.745 82 L CB -0.646 41.395 42.059 -0.029 0.000 0.898 82 L HN 0.300 nan 8.230 nan 0.000 0.433 83 K N 0.160 120.565 120.400 0.008 0.000 2.057 83 K HA -0.225 4.096 4.320 0.002 0.000 0.207 83 K C 2.065 178.657 176.600 -0.014 0.000 1.049 83 K CA 1.780 58.055 56.287 -0.020 0.000 0.931 83 K CB -0.714 31.770 32.500 -0.027 0.000 0.714 83 K HN 0.466 nan 8.250 nan 0.000 0.440 84 N N 0.041 118.763 118.700 0.037 0.000 2.104 84 N HA -0.147 4.594 4.740 0.002 0.000 0.190 84 N C 1.463 177.069 175.510 0.159 0.000 1.024 84 N CA 1.877 54.962 53.050 0.059 0.000 0.853 84 N CB -0.450 38.126 38.487 0.147 0.000 1.008 84 N HN 0.276 nan 8.380 nan 0.000 0.424 85 A N 0.515 123.489 122.820 0.257 0.000 1.908 85 A HA -0.082 4.239 4.320 0.002 0.000 0.218 85 A C 2.316 180.079 177.584 0.297 0.000 1.181 85 A CA 1.178 53.442 52.037 0.380 0.000 0.627 85 A CB -0.848 18.287 19.000 0.226 0.000 0.818 85 A HN 0.389 nan 8.150 nan 0.000 0.445 86 L N -0.475 120.824 121.223 0.126 0.000 2.131 86 L HA -0.182 4.159 4.340 0.002 0.000 0.210 86 L C 1.762 178.619 176.870 -0.021 0.000 1.092 86 L CA 1.269 56.148 54.840 0.066 0.000 0.759 86 L CB -0.718 41.309 42.059 -0.053 0.000 0.903 86 L HN 0.298 nan 8.230 nan 0.000 0.435 87 D N -0.084 120.208 120.400 -0.180 0.000 2.263 87 D HA -0.153 4.488 4.640 0.002 0.000 0.208 87 D C 2.013 177.971 176.300 -0.570 0.000 0.971 87 D CA 1.234 54.917 54.000 -0.529 0.000 0.867 87 D CB -0.132 40.164 40.800 -0.840 0.000 0.929 87 D HN 0.278 nan 8.370 nan 0.000 0.492 88 F N 0.310 120.211 119.950 -0.082 0.000 2.325 88 F HA 0.035 4.562 4.527 0.001 0.000 0.299 88 F C 1.423 177.275 175.800 0.086 0.000 1.090 88 F CA 0.322 58.384 58.000 0.104 0.000 1.392 88 F CB 0.064 39.167 39.000 0.173 0.000 1.053 88 F HN -0.147 nan 8.300 nan 0.000 0.521 89 L N -1.449 119.914 121.223 0.234 0.000 2.492 89 L HA 0.555 4.896 4.340 0.002 0.000 0.263 89 L C 0.358 177.332 176.870 0.174 0.000 1.062 89 L CA -0.655 54.317 54.840 0.220 0.000 0.817 89 L CB 1.250 43.501 42.059 0.320 0.000 1.441 89 L HN -0.077 nan 8.230 nan 0.000 0.493 90 S N -2.348 113.484 115.700 0.219 0.000 2.757 90 S HA 0.142 4.613 4.470 0.002 0.000 0.285 90 S C 0.390 175.146 174.600 0.260 0.000 1.196 90 S CA 0.019 58.328 58.200 0.181 0.000 0.856 90 S CB 0.854 64.117 63.200 0.105 0.000 1.212 90 S HN 0.635 nan 8.310 nan 0.000 0.516 91 S N -0.401 115.416 115.700 0.195 0.000 2.500 91 S HA -0.130 4.341 4.470 0.002 0.000 0.239 91 S C 1.317 175.961 174.600 0.073 0.000 0.989 91 S CA 1.475 59.791 58.200 0.193 0.000 0.951 91 S CB -0.773 62.546 63.200 0.198 0.000 0.759 91 S HN 0.792 nan 8.310 nan 0.000 0.523 92 E N 0.593 120.823 120.200 0.050 0.000 2.268 92 E HA -0.141 4.210 4.350 0.002 0.000 0.195 92 E C 1.643 178.221 176.600 -0.036 0.000 0.995 92 E CA 0.997 57.394 56.400 -0.005 0.000 0.836 92 E CB -0.021 29.683 29.700 0.007 0.000 0.763 92 E HN 0.648 nan 8.360 nan 0.000 0.491 93 Q N -1.627 118.139 119.800 -0.057 0.000 2.317 93 Q HA 0.185 4.526 4.340 0.002 0.000 0.220 93 Q C 0.560 176.352 176.000 -0.347 0.000 0.873 93 Q CA 0.281 55.947 55.803 -0.228 0.000 0.936 93 Q CB 0.439 28.964 28.738 -0.355 0.000 1.105 93 Q HN 0.255 nan 8.270 nan 0.000 0.520 94 F N 0.126 120.065 119.950 -0.019 0.000 2.724 94 F HA 0.257 4.785 4.527 0.001 0.000 0.306 94 F C 0.552 176.331 175.800 -0.034 0.000 1.100 94 F CA -0.539 57.453 58.000 -0.014 0.000 1.255 94 F CB 0.723 39.721 39.000 -0.005 0.000 1.072 94 F HN -0.242 nan 8.300 nan 0.000 0.589 95 K N 1.182 121.605 120.400 0.038 0.000 2.437 95 K HA -0.153 4.168 4.320 0.002 0.000 0.277 95 K C -0.518 175.968 176.600 -0.190 0.000 1.073 95 K CA 0.521 56.661 56.287 -0.245 0.000 1.105 95 K CB -0.268 31.952 32.500 -0.468 0.000 0.881 95 K HN 0.229 nan 8.250 nan 0.000 0.475 96 Y N -0.379 120.008 120.300 0.144 0.000 4.798 96 Y HA -0.274 4.278 4.550 0.002 0.000 0.237 96 Y C 0.026 175.993 175.900 0.111 0.000 1.017 96 Y CA 0.583 58.752 58.100 0.115 0.000 2.010 96 Y CB -2.092 36.416 38.460 0.080 0.000 1.582 96 Y HN 0.537 nan 8.280 nan 0.000 0.621 97 K N 2.811 123.345 120.400 0.225 0.000 2.378 97 K HA 0.284 4.605 4.320 0.002 0.000 0.288 97 K C -2.584 174.107 176.600 0.151 0.000 1.057 97 K CA -1.824 54.566 56.287 0.173 0.000 0.971 97 K CB 0.504 33.111 32.500 0.179 0.000 0.975 97 K HN -0.096 nan 8.250 nan 0.000 0.475 98 P HA -0.025 nan 4.420 nan 0.000 0.261 98 P C -1.121 176.182 177.300 0.005 0.000 1.203 98 P CA -0.052 63.088 63.100 0.066 0.000 0.767 98 P CB 0.639 32.401 31.700 0.103 0.000 0.785 99 V N 3.596 123.478 119.914 -0.053 0.000 2.656 99 V HA 0.716 4.837 4.120 0.002 0.000 0.307 99 V C 0.051 176.068 176.094 -0.129 0.000 1.051 99 V CA -0.849 61.419 62.300 -0.052 0.000 0.893 99 V CB 2.059 33.880 31.823 -0.004 0.000 0.999 99 V HN 0.522 nan 8.190 nan 0.000 0.426 100 A N 5.337 128.090 122.820 -0.112 0.000 2.337 100 A HA 0.932 5.253 4.320 0.002 0.000 0.329 100 A C -0.956 176.571 177.584 -0.095 0.000 1.146 100 A CA -0.577 51.384 52.037 -0.128 0.000 0.800 100 A CB 0.998 19.921 19.000 -0.127 0.000 1.220 100 A HN 0.782 nan 8.150 nan 0.000 0.472 101 L N 1.758 122.925 121.223 -0.093 0.000 2.325 101 L HA 0.681 5.022 4.340 0.002 0.000 0.278 101 L C -0.877 175.954 176.870 -0.065 0.000 1.023 101 L CA -0.508 54.286 54.840 -0.078 0.000 0.811 101 L CB 1.588 43.598 42.059 -0.080 0.000 1.249 101 L HN 0.620 nan 8.230 nan 0.000 0.431 102 L N 2.368 123.556 121.223 -0.059 0.000 2.493 102 L HA 0.720 5.061 4.340 0.002 0.000 0.265 102 L C -0.853 175.984 176.870 -0.055 0.000 0.954 102 L CA -0.287 54.523 54.840 -0.049 0.000 0.844 102 L CB 2.266 44.302 42.059 -0.039 0.000 1.302 102 L HN 0.715 nan 8.230 nan 0.000 0.405 103 A N 3.383 126.173 122.820 -0.049 0.000 2.335 103 A HA 0.760 5.081 4.320 0.002 0.000 0.304 103 A C -0.970 176.586 177.584 -0.046 0.000 1.118 103 A CA -0.501 51.501 52.037 -0.059 0.000 0.757 103 A CB 1.571 20.537 19.000 -0.056 0.000 1.188 103 A HN 0.333 nan 8.150 nan 0.000 0.460 104 V N 2.129 122.007 119.914 -0.059 0.000 2.408 104 V HA 0.630 4.751 4.120 0.002 0.000 0.267 104 V C 0.540 176.612 176.094 -0.037 0.000 1.047 104 V CA 0.660 62.936 62.300 -0.040 0.000 0.937 104 V CB 0.424 32.221 31.823 -0.044 0.000 0.999 104 V HN 1.284 nan 8.190 nan 0.000 0.472 105 A N 4.112 126.922 122.820 -0.017 0.000 2.606 105 A HA 0.933 5.253 4.320 0.002 0.000 0.293 105 A C -0.105 177.475 177.584 -0.007 0.000 1.082 105 A CA -0.062 51.970 52.037 -0.009 0.000 0.685 105 A CB 1.785 20.779 19.000 -0.010 0.000 1.284 105 A HN 0.946 nan 8.150 nan 0.000 0.408 106 G N -0.852 107.944 108.800 -0.006 0.000 2.820 106 G HA2 0.713 4.674 3.960 0.002 0.000 0.291 106 G HA3 0.713 4.674 3.960 0.002 0.000 0.291 106 G C 0.536 175.430 174.900 -0.010 0.000 1.323 106 G CA -0.215 44.875 45.100 -0.016 0.000 1.055 106 G HN 2.396 nan 8.290 nan 0.000 0.520 107 G N -1.507 107.283 108.800 -0.016 0.000 3.265 107 G HA2 0.239 4.200 3.960 0.002 0.000 0.488 107 G HA3 0.239 4.200 3.960 0.002 0.000 0.488 107 G C 1.332 176.230 174.900 -0.004 0.000 0.742 107 G CA 0.330 45.424 45.100 -0.009 0.000 0.841 107 G HN 1.833 nan 8.290 nan 0.000 0.457 108 G N 1.666 110.465 108.800 -0.002 0.000 2.661 108 G HA2 -0.310 3.651 3.960 0.002 0.000 0.224 108 G HA3 -0.310 3.651 3.960 0.002 0.000 0.224 108 G C 1.845 176.748 174.900 0.005 0.000 1.114 108 G CA 1.726 46.829 45.100 0.004 0.000 0.751 108 G HN 1.458 nan 8.290 nan 0.000 0.609 109 L N 0.616 121.841 121.223 0.004 0.000 2.093 109 L HA 0.237 4.577 4.340 0.002 0.000 0.208 109 L C 1.914 178.787 176.870 0.004 0.000 1.085 109 L CA 0.868 55.711 54.840 0.004 0.000 0.755 109 L CB -0.536 41.526 42.059 0.005 0.000 0.904 109 L HN 0.266 nan 8.230 nan 0.000 0.435 110 G N -2.064 106.739 108.800 0.005 0.000 2.572 110 G HA2 0.406 4.367 3.960 0.002 0.000 0.261 110 G HA3 0.406 4.367 3.960 0.002 0.000 0.261 110 G C 0.686 175.586 174.900 0.000 0.000 1.197 110 G CA 0.108 45.211 45.100 0.005 0.000 0.870 110 G HN 0.534 nan 8.290 nan 0.000 0.548 111 G N -0.274 108.524 108.800 -0.004 0.000 2.436 111 G HA2 -0.252 3.709 3.960 0.002 0.000 0.204 111 G HA3 -0.252 3.709 3.960 0.002 0.000 0.204 111 G C 1.273 176.163 174.900 -0.017 0.000 1.026 111 G CA 0.402 45.494 45.100 -0.012 0.000 0.658 111 G HN 0.517 nan 8.290 nan 0.000 0.499 112 I N 2.056 122.619 120.570 -0.011 0.000 2.315 112 I HA -0.052 4.119 4.170 0.002 0.000 0.248 112 I C 2.380 178.487 176.117 -0.017 0.000 1.117 112 I CA 1.589 62.880 61.300 -0.014 0.000 1.404 112 I CB -1.142 36.852 38.000 -0.010 0.000 1.071 112 I HN 0.222 nan 8.210 nan 0.000 0.419 113 N N 1.458 120.151 118.700 -0.011 0.000 2.188 113 N HA -0.081 4.660 4.740 0.002 0.000 0.184 113 N C 1.951 177.450 175.510 -0.017 0.000 1.018 113 N CA 1.570 54.614 53.050 -0.009 0.000 0.858 113 N CB -0.133 38.357 38.487 0.004 0.000 0.989 113 N HN 0.344 nan 8.380 nan 0.000 0.426 114 A N 1.009 123.816 122.820 -0.022 0.000 1.930 114 A HA 0.007 4.328 4.320 0.002 0.000 0.217 114 A C 2.371 179.925 177.584 -0.050 0.000 1.175 114 A CA 0.734 52.748 52.037 -0.038 0.000 0.627 114 A CB -0.550 18.418 19.000 -0.052 0.000 0.815 114 A HN 0.184 nan 8.150 nan 0.000 0.443 115 L N -0.374 120.821 121.223 -0.046 0.000 2.109 115 L HA -0.149 4.192 4.340 0.002 0.000 0.207 115 L C 2.089 178.926 176.870 -0.054 0.000 1.086 115 L CA 0.978 55.787 54.840 -0.052 0.000 0.760 115 L CB -0.551 41.481 42.059 -0.045 0.000 0.910 115 L HN 0.337 nan 8.230 nan 0.000 0.437 116 N N 0.024 118.698 118.700 -0.044 0.000 2.223 116 N HA -0.209 4.532 4.740 0.002 0.000 0.185 116 N C 1.511 176.989 175.510 -0.053 0.000 1.016 116 N CA 1.147 54.171 53.050 -0.045 0.000 0.863 116 N CB -0.483 37.984 38.487 -0.033 0.000 0.983 116 N HN 0.419 nan 8.380 nan 0.000 0.429 117 N N 0.211 118.880 118.700 -0.052 0.000 2.171 117 N HA -0.018 4.723 4.740 0.002 0.000 0.184 117 N C 1.542 177.004 175.510 -0.080 0.000 1.021 117 N CA 0.597 53.612 53.050 -0.059 0.000 0.854 117 N CB 0.087 38.546 38.487 -0.046 0.000 0.994 117 N HN 0.125 nan 8.380 nan 0.000 0.426 118 M N 0.222 119.772 119.600 -0.083 0.000 2.175 118 M HA -0.085 4.396 4.480 0.002 0.000 0.264 118 M C 2.380 178.610 176.300 -0.116 0.000 1.063 118 M CA 1.114 56.352 55.300 -0.103 0.000 1.119 118 M CB -0.113 32.430 32.600 -0.095 0.000 1.377 118 M HN 0.107 nan 8.290 nan 0.000 0.415 119 R N -0.200 120.241 120.500 -0.098 0.000 2.090 119 R HA -0.081 4.260 4.340 0.002 0.000 0.228 119 R C 1.926 178.161 176.300 -0.109 0.000 1.110 119 R CA 1.621 57.662 56.100 -0.099 0.000 0.973 119 R CB -0.121 30.133 30.300 -0.077 0.000 0.869 119 R HN 0.235 nan 8.270 nan 0.000 0.440 120 T N 0.249 114.743 114.554 -0.101 0.000 2.777 120 T HA -0.079 4.272 4.350 0.002 0.000 0.266 120 T C 1.766 176.384 174.700 -0.137 0.000 1.040 120 T CA 1.424 63.460 62.100 -0.106 0.000 1.141 120 T CB -0.056 68.761 68.868 -0.085 0.000 0.868 120 T HN 0.022 nan 8.240 nan 0.000 0.444 121 V N 1.576 121.404 119.914 -0.144 0.000 2.358 121 V HA -0.112 4.009 4.120 0.002 0.000 0.246 121 V C 2.584 178.537 176.094 -0.235 0.000 1.047 121 V CA 1.207 63.402 62.300 -0.175 0.000 1.035 121 V CB -0.516 31.208 31.823 -0.165 0.000 0.658 121 V HN 0.412 nan 8.190 nan 0.000 0.452 122 M N -0.518 118.937 119.600 -0.242 0.000 2.213 122 M HA -0.133 4.348 4.480 0.002 0.000 0.263 122 M C 2.251 178.404 176.300 -0.245 0.000 1.062 122 M CA 1.554 56.675 55.300 -0.299 0.000 1.105 122 M CB -1.208 31.249 32.600 -0.239 0.000 1.385 122 M HN 0.249 nan 8.290 nan 0.000 0.417 123 R N -0.442 119.934 120.500 -0.207 0.000 2.193 123 R HA -0.018 4.322 4.340 0.002 0.000 0.213 123 R C 2.053 178.148 176.300 -0.342 0.000 1.055 123 R CA 1.021 56.989 56.100 -0.219 0.000 0.995 123 R CB -0.254 29.945 30.300 -0.167 0.000 0.893 123 R HN 0.432 nan 8.270 nan 0.000 0.459 124 G N -0.240 108.384 108.800 -0.293 0.000 2.534 124 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 124 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 124 G C 0.913 175.634 174.900 -0.297 0.000 1.128 124 G CA 0.889 45.807 45.100 -0.303 0.000 0.784 124 G HN 0.305 nan 8.290 nan 0.000 0.542 125 V N -4.724 115.042 119.914 -0.246 0.000 3.085 125 V HA 0.427 4.548 4.120 0.002 0.000 0.345 125 V C 0.608 176.782 176.094 0.133 0.000 1.397 125 V CA -1.228 61.052 62.300 -0.033 0.000 1.165 125 V CB -1.526 30.237 31.823 -0.100 0.000 1.153 125 V HN 0.350 nan 8.190 nan 0.000 0.495 126 Y N -0.606 119.653 120.300 -0.069 0.000 3.825 126 Y HA -0.206 4.345 4.550 0.001 0.000 0.221 126 Y C 1.173 177.061 175.900 -0.021 0.000 1.195 126 Y CA 0.381 58.447 58.100 -0.056 0.000 1.699 126 Y CB -1.962 36.422 38.460 -0.126 0.000 1.531 126 Y HN 0.701 nan 8.280 nan 0.000 0.640 127 A N 0.551 123.415 122.820 0.073 0.000 2.371 127 A HA 0.456 4.777 4.320 0.002 0.000 0.257 127 A C 0.631 178.274 177.584 0.099 0.000 1.089 127 A CA -0.125 51.978 52.037 0.109 0.000 0.794 127 A CB 0.324 19.347 19.000 0.039 0.000 1.029 127 A HN 0.367 nan 8.150 nan 0.000 0.488 128 N N 2.053 120.836 118.700 0.139 0.000 2.968 128 N HA 0.219 4.960 4.740 0.002 0.000 0.271 128 N C -0.752 174.758 175.510 -0.000 0.000 1.174 128 N CA -0.140 52.987 53.050 0.129 0.000 1.096 128 N CB -0.248 38.369 38.487 0.217 0.000 1.403 128 N HN 0.275 nan 8.380 nan 0.000 0.522 129 V N 5.230 125.119 119.914 -0.040 0.000 2.421 129 V HA 0.066 4.187 4.120 0.002 0.000 0.271 129 V C 1.402 177.371 176.094 -0.209 0.000 1.031 129 V CA -0.666 61.561 62.300 -0.123 0.000 1.032 129 V CB -0.650 31.115 31.823 -0.097 0.000 1.009 129 V HN 0.460 nan 8.190 nan 0.000 0.477 130 I N 4.357 124.674 120.570 -0.422 0.000 2.993 130 I HA 0.172 4.342 4.170 0.002 0.000 0.286 130 I C -1.377 174.587 176.117 -0.254 0.000 1.215 130 I CA -1.117 59.803 61.300 -0.634 0.000 1.393 130 I CB 0.156 37.606 38.000 -0.916 0.000 1.371 130 I HN 0.338 nan 8.210 nan 0.000 0.602 131 P HA -0.091 nan 4.420 nan 0.000 0.217 131 P C -0.081 177.189 177.300 -0.051 0.000 1.150 131 P CA 1.262 64.340 63.100 -0.036 0.000 0.832 131 P CB 0.042 31.765 31.700 0.038 0.000 0.787 132 K N 1.295 121.657 120.400 -0.064 0.000 2.412 132 K HA 0.059 4.380 4.320 0.002 0.000 0.284 132 K C 0.146 176.703 176.600 -0.072 0.000 1.046 132 K CA 0.216 56.471 56.287 -0.053 0.000 0.999 132 K CB -0.186 32.288 32.500 -0.043 0.000 0.941 132 K HN 0.164 nan 8.250 nan 0.000 0.474 133 Q N 3.745 123.514 119.800 -0.053 0.000 2.379 133 Q HA 0.509 4.850 4.340 0.002 0.000 0.278 133 Q C -1.242 174.734 176.000 -0.040 0.000 1.068 133 Q CA -1.035 54.735 55.803 -0.055 0.000 0.816 133 Q CB 1.496 30.199 28.738 -0.057 0.000 1.387 133 Q HN 0.363 nan 8.270 nan 0.000 0.413 134 L N 1.034 122.234 121.223 -0.038 0.000 2.319 134 L HA 0.780 5.121 4.340 0.002 0.000 0.267 134 L C -0.902 175.955 176.870 -0.023 0.000 1.011 134 L CA -1.375 53.449 54.840 -0.028 0.000 0.818 134 L CB 2.518 44.561 42.059 -0.026 0.000 1.316 134 L HN 0.504 nan 8.230 nan 0.000 0.432 135 V N 2.928 122.835 119.914 -0.012 0.000 2.482 135 V HA 0.387 4.508 4.120 0.002 0.000 0.295 135 V C -0.338 175.769 176.094 0.021 0.000 1.026 135 V CA -0.455 61.844 62.300 -0.002 0.000 0.856 135 V CB 1.704 33.528 31.823 0.001 0.000 1.001 135 V HN 0.448 nan 8.190 nan 0.000 0.424 136 L N 3.819 125.056 121.223 0.023 0.000 2.272 136 L HA 0.543 4.884 4.340 0.002 0.000 0.289 136 L C 0.069 176.981 176.870 0.070 0.000 1.032 136 L CA -0.258 54.619 54.840 0.061 0.000 0.810 136 L CB 1.312 43.390 42.059 0.031 0.000 1.205 136 L HN 0.583 nan 8.230 nan 0.000 0.422 137 D N 4.710 125.193 120.400 0.138 0.000 2.256 137 D HA 0.164 4.805 4.640 0.002 0.000 0.250 137 D C -1.657 174.603 176.300 -0.066 0.000 1.093 137 D CA -1.523 52.477 54.000 0.001 0.000 0.882 137 D CB 2.575 43.319 40.800 -0.093 0.000 1.185 137 D HN 0.258 nan 8.370 nan 0.000 0.437 138 P HA -0.168 nan 4.420 nan 0.000 0.217 138 P C 1.504 178.745 177.300 -0.097 0.000 1.148 138 P CA 0.446 63.511 63.100 -0.057 0.000 0.834 138 P CB 0.306 31.981 31.700 -0.042 0.000 0.783 139 V N -0.612 119.182 119.914 -0.201 0.000 2.490 139 V HA -0.235 3.886 4.120 0.002 0.000 0.250 139 V C 1.405 177.367 176.094 -0.221 0.000 1.061 139 V CA 1.987 64.138 62.300 -0.248 0.000 1.064 139 V CB -1.140 30.469 31.823 -0.357 0.000 0.670 139 V HN 0.282 nan 8.190 nan 0.000 0.461 140 H N -0.832 118.221 119.070 -0.029 0.000 2.538 140 H HA 0.405 4.962 4.556 0.002 0.000 0.286 140 H C -0.024 175.270 175.328 -0.057 0.000 1.035 140 H CA -0.152 55.870 56.048 -0.043 0.000 1.169 140 H CB 0.062 29.796 29.762 -0.047 0.000 1.417 140 H HN 0.333 nan 8.280 nan 0.000 0.567 141 I N 1.148 121.734 120.570 0.027 0.000 2.468 141 I HA 0.079 4.250 4.170 0.002 0.000 0.284 141 I C -0.840 175.275 176.117 -0.004 0.000 1.038 141 I CA -0.813 60.488 61.300 0.002 0.000 1.083 141 I CB 1.843 39.843 38.000 -0.000 0.000 1.223 141 I HN 0.046 nan 8.210 nan 0.000 0.443 142 D N 5.856 126.253 120.400 -0.005 0.000 2.380 142 D HA 0.110 4.750 4.640 0.002 0.000 0.230 142 D C 0.606 176.912 176.300 0.009 0.000 1.154 142 D CA 0.068 54.069 54.000 0.001 0.000 0.859 142 D CB 1.900 42.700 40.800 0.000 0.000 1.045 142 D HN 0.326 nan 8.370 nan 0.000 0.495 143 V N 4.360 124.283 119.914 0.015 0.000 2.407 143 V HA -0.136 3.985 4.120 0.002 0.000 0.245 143 V C 1.795 177.907 176.094 0.030 0.000 1.041 143 V CA 1.666 63.982 62.300 0.027 0.000 1.040 143 V CB -0.121 31.724 31.823 0.036 0.000 0.671 143 V HN 0.534 nan 8.190 nan 0.000 0.455 144 E N 0.418 120.633 120.200 0.025 0.000 2.077 144 E HA -0.196 4.155 4.350 0.002 0.000 0.193 144 E C 1.682 178.296 176.600 0.023 0.000 0.989 144 E CA 1.603 58.018 56.400 0.024 0.000 0.800 144 E CB -0.169 29.542 29.700 0.018 0.000 0.746 144 E HN 0.581 nan 8.360 nan 0.000 0.452 145 N N -0.098 118.614 118.700 0.020 0.000 2.412 145 N HA 0.101 4.842 4.740 0.002 0.000 0.184 145 N C -0.187 175.339 175.510 0.026 0.000 1.101 145 N CA 0.789 53.852 53.050 0.021 0.000 0.881 145 N CB 0.664 39.160 38.487 0.015 0.000 0.969 145 N HN 0.107 nan 8.380 nan 0.000 0.459 146 A N -0.047 122.789 122.820 0.028 0.000 2.303 146 A HA -0.140 4.181 4.320 0.002 0.000 0.286 146 A C 0.357 177.964 177.584 0.038 0.000 1.429 146 A CA 1.340 53.399 52.037 0.036 0.000 0.738 146 A CB -2.002 17.024 19.000 0.043 0.000 1.149 146 A HN 0.320 nan 8.150 nan 0.000 0.364 147 T N -1.425 113.139 114.554 0.016 0.000 2.749 147 T HA 0.641 4.992 4.350 0.002 0.000 0.310 147 T C -0.307 174.349 174.700 -0.073 0.000 1.496 147 T CA 0.361 62.453 62.100 -0.013 0.000 1.006 147 T CB 1.332 70.198 68.868 -0.003 0.000 1.457 147 T HN 1.971 nan 8.240 nan 0.000 0.497 148 V N 1.046 120.845 119.914 -0.191 0.000 2.732 148 V HA 1.005 5.126 4.120 0.002 0.000 0.310 148 V C 0.581 176.574 176.094 -0.167 0.000 1.053 148 V CA -0.440 61.738 62.300 -0.203 0.000 0.957 148 V CB 0.859 32.471 31.823 -0.350 0.000 1.018 148 V HN 1.304 nan 8.190 nan 0.000 0.452 149 A N 2.159 124.931 122.820 -0.079 0.000 2.492 149 A HA 0.268 4.589 4.320 0.002 0.000 0.236 149 A C 1.140 178.663 177.584 -0.102 0.000 1.078 149 A CA 0.167 52.175 52.037 -0.048 0.000 0.773 149 A CB -0.089 18.932 19.000 0.035 0.000 1.023 149 A HN 1.004 nan 8.150 nan 0.000 0.504 150 E N 1.112 121.273 120.200 -0.065 0.000 2.204 150 E HA -0.161 4.190 4.350 0.002 0.000 0.194 150 E C 1.428 177.984 176.600 -0.073 0.000 0.989 150 E CA 1.324 57.689 56.400 -0.058 0.000 0.824 150 E CB -0.280 29.403 29.700 -0.028 0.000 0.756 150 E HN 0.755 nan 8.360 nan 0.000 0.477 151 N N 1.322 119.962 118.700 -0.100 0.000 2.069 151 N HA -0.143 4.598 4.740 0.002 0.000 0.191 151 N C 2.033 177.445 175.510 -0.163 0.000 1.031 151 N CA 0.897 53.861 53.050 -0.143 0.000 0.852 151 N CB -0.546 37.798 38.487 -0.239 0.000 1.018 151 N HN 0.197 nan 8.380 nan 0.000 0.423 152 I N 0.939 121.389 120.570 -0.200 0.000 2.315 152 I HA -0.213 3.958 4.170 0.002 0.000 0.248 152 I C 1.914 177.976 176.117 -0.091 0.000 1.117 152 I CA 1.015 62.214 61.300 -0.168 0.000 1.404 152 I CB -0.083 37.816 38.000 -0.168 0.000 1.071 152 I HN 0.153 nan 8.210 nan 0.000 0.419 153 K N 0.348 120.694 120.400 -0.091 0.000 2.044 153 K HA -0.234 4.087 4.320 0.002 0.000 0.210 153 K C 2.043 178.686 176.600 0.073 0.000 1.049 153 K CA 1.367 57.664 56.287 0.018 0.000 0.927 153 K CB -0.195 32.327 32.500 0.036 0.000 0.713 153 K HN 0.255 nan 8.250 nan 0.000 0.443 154 E N 0.786 121.001 120.200 0.025 0.000 2.049 154 E HA -0.174 4.177 4.350 0.002 0.000 0.198 154 E C 2.226 178.845 176.600 0.031 0.000 1.007 154 E CA 1.442 57.861 56.400 0.031 0.000 0.809 154 E CB -0.180 29.522 29.700 0.004 0.000 0.749 154 E HN 0.196 nan 8.360 nan 0.000 0.450 155 S N 1.011 116.712 115.700 0.001 0.000 2.365 155 S HA -0.165 4.306 4.470 0.002 0.000 0.225 155 S C 2.168 176.780 174.600 0.019 0.000 1.039 155 S CA 1.155 59.353 58.200 -0.004 0.000 1.033 155 S CB -0.321 62.858 63.200 -0.035 0.000 0.887 155 S HN 0.248 nan 8.310 nan 0.000 0.447 156 I N 1.648 122.246 120.570 0.046 0.000 2.226 156 I HA -0.223 3.948 4.170 0.002 0.000 0.245 156 I C 2.609 178.779 176.117 0.089 0.000 1.100 156 I CA 1.264 62.611 61.300 0.078 0.000 1.374 156 I CB -0.439 37.666 38.000 0.175 0.000 1.057 156 I HN 0.322 nan 8.210 nan 0.000 0.413 157 K N 1.767 122.261 120.400 0.156 0.000 2.020 157 K HA -0.251 4.070 4.320 0.002 0.000 0.212 157 K C 1.868 178.522 176.600 0.090 0.000 1.050 157 K CA 2.065 58.468 56.287 0.194 0.000 0.929 157 K CB -0.174 32.434 32.500 0.181 0.000 0.714 157 K HN 0.366 nan 8.250 nan 0.000 0.443 158 E N 0.619 120.854 120.200 0.058 0.000 2.118 158 E HA -0.223 4.128 4.350 0.002 0.000 0.195 158 E C 2.118 178.723 176.600 0.010 0.000 0.992 158 E CA 1.225 57.645 56.400 0.034 0.000 0.804 158 E CB -0.184 29.531 29.700 0.025 0.000 0.741 158 E HN 0.265 nan 8.360 nan 0.000 0.458 159 L N 0.701 121.917 121.223 -0.012 0.000 2.005 159 L HA -0.149 4.192 4.340 0.002 0.000 0.207 159 L C 2.272 179.091 176.870 -0.084 0.000 1.072 159 L CA 1.335 56.148 54.840 -0.046 0.000 0.744 159 L CB -0.261 41.766 42.059 -0.053 0.000 0.895 159 L HN -0.072 nan 8.230 nan 0.000 0.433 160 V N -0.152 119.674 119.914 -0.146 0.000 2.343 160 V HA -0.274 3.847 4.120 0.002 0.000 0.247 160 V C 2.471 178.474 176.094 -0.152 0.000 1.051 160 V CA 2.091 64.226 62.300 -0.275 0.000 1.036 160 V CB -0.812 30.573 31.823 -0.729 0.000 0.654 160 V HN 0.503 nan 8.190 nan 0.000 0.451 161 E N -0.028 120.139 120.200 -0.055 0.000 2.106 161 E HA -0.261 4.090 4.350 0.002 0.000 0.192 161 E C 2.262 178.888 176.600 0.043 0.000 0.984 161 E CA 1.298 57.711 56.400 0.022 0.000 0.806 161 E CB -0.123 29.614 29.700 0.062 0.000 0.750 161 E HN 0.718 nan 8.360 nan 0.000 0.458 162 E N 0.734 120.959 120.200 0.042 0.000 2.150 162 E HA -0.188 4.163 4.350 0.002 0.000 0.193 162 E C 2.046 178.735 176.600 0.149 0.000 0.985 162 E CA 0.427 56.889 56.400 0.103 0.000 0.814 162 E CB 0.105 29.852 29.700 0.078 0.000 0.752 162 E HN 0.109 nan 8.360 nan 0.000 0.466 163 L N 0.772 122.012 121.223 0.028 0.000 2.109 163 L HA -0.095 4.246 4.340 0.002 0.000 0.207 163 L C 2.295 179.215 176.870 0.084 0.000 1.086 163 L CA 2.137 56.976 54.840 -0.002 0.000 0.760 163 L CB -0.572 41.434 42.059 -0.088 0.000 0.910 163 L HN 0.186 nan 8.230 nan 0.000 0.437 164 S N -0.995 114.737 115.700 0.053 0.000 2.402 164 S HA -0.268 4.203 4.470 0.002 0.000 0.229 164 S C 2.083 176.741 174.600 0.096 0.000 1.021 164 S CA 1.347 59.584 58.200 0.061 0.000 0.974 164 S CB -0.898 62.326 63.200 0.039 0.000 0.800 164 S HN 0.598 nan 8.310 nan 0.000 0.484 165 M N 0.377 120.051 119.600 0.125 0.000 2.080 165 M HA -0.098 4.383 4.480 0.002 0.000 0.260 165 M C 1.703 178.059 176.300 0.093 0.000 1.068 165 M CA 1.783 57.141 55.300 0.096 0.000 1.109 165 M CB -0.397 32.261 32.600 0.096 0.000 1.342 165 M HN 0.315 nan 8.290 nan 0.000 0.405 166 F N 0.797 120.747 119.950 -0.001 0.000 2.095 166 F HA -0.157 4.371 4.527 0.002 0.000 0.298 166 F C 2.767 178.571 175.800 0.006 0.000 1.104 166 F CA 1.738 59.740 58.000 0.004 0.000 1.232 166 F CB -1.283 37.722 39.000 0.008 0.000 0.987 166 F HN 0.293 nan 8.300 nan 0.000 0.475 167 A N 0.220 123.164 122.820 0.206 0.000 1.884 167 A HA -0.308 4.013 4.320 0.002 0.000 0.219 167 A C 2.249 179.874 177.584 0.068 0.000 1.197 167 A CA 2.435 54.540 52.037 0.113 0.000 0.637 167 A CB -0.849 18.198 19.000 0.079 0.000 0.827 167 A HN 0.400 nan 8.150 nan 0.000 0.450 168 K N -0.082 120.348 120.400 0.049 0.000 2.002 168 K HA 0.075 4.396 4.320 0.002 0.000 0.209 168 K C 1.472 178.070 176.600 -0.003 0.000 1.048 168 K CA 0.573 56.871 56.287 0.019 0.000 0.930 168 K CB -0.748 31.759 32.500 0.013 0.000 0.714 168 K HN 0.552 nan 8.250 nan 0.000 0.438 169 A N 0.000 122.803 122.820 -0.028 0.000 2.254 169 A HA 0.000 4.321 4.320 0.002 0.000 0.244 169 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 169 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486