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 3b9j_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADELVFFVNG KKVVEKNADP ETTLLAYLRR KLGLRGTKLG CGEGGCGACT DATA SEQUENCE VMLSKYDRLQ DKIIHFSANA CLAPICTLHH VAVTTVEGIG STKTRLHPVQ DATA SEQUENCE ERIAKSHGSQ CGFCTPGIVM SMYTLLRNQP EPTVEEIEDA FQGNLCRCTG DATA SEQUENCE YRPILQGFRT FA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 D N 1.464 121.859 120.400 -0.009 0.000 2.329 4 D HA 0.259 4.900 4.640 0.001 0.000 0.246 4 D C -0.006 176.299 176.300 0.009 0.000 1.111 4 D CA 0.183 54.175 54.000 -0.013 0.000 0.941 4 D CB 1.217 41.985 40.800 -0.053 0.000 1.169 4 D HN 0.614 nan 8.370 nan 0.000 0.441 5 E N 0.595 120.815 120.200 0.034 0.000 2.259 5 E HA 0.203 4.553 4.350 0.001 0.000 0.281 5 E C -0.527 176.158 176.600 0.142 0.000 1.027 5 E CA -0.685 55.762 56.400 0.078 0.000 0.838 5 E CB 1.329 31.082 29.700 0.089 0.000 1.066 5 E HN 0.108 nan 8.360 nan 0.000 0.401 6 L N 4.683 126.008 121.223 0.170 0.000 2.276 6 L HA 0.273 4.614 4.340 0.001 0.000 0.286 6 L C -1.177 175.882 176.870 0.315 0.000 1.061 6 L CA -0.355 54.676 54.840 0.318 0.000 0.807 6 L CB 1.230 43.423 42.059 0.222 0.000 1.177 6 L HN 0.215 nan 8.230 nan 0.000 0.429 7 V N 7.244 127.383 119.914 0.375 0.000 2.444 7 V HA 0.587 4.708 4.120 0.001 0.000 0.294 7 V C -0.327 175.842 176.094 0.126 0.000 1.022 7 V CA -0.383 61.964 62.300 0.079 0.000 0.850 7 V CB 0.981 32.817 31.823 0.022 0.000 0.992 7 V HN 0.749 nan 8.190 nan 0.000 0.426 8 F N 2.778 122.619 119.950 -0.182 0.000 2.726 8 F HA 0.903 5.430 4.527 0.001 0.000 0.324 8 F C -1.746 173.881 175.800 -0.288 0.000 1.140 8 F CA -1.413 56.537 58.000 -0.084 0.000 0.964 8 F CB 1.547 40.540 39.000 -0.011 0.000 1.399 8 F HN 0.234 nan 8.300 nan 0.000 0.491 9 F N 0.797 120.795 119.950 0.081 0.000 2.546 9 F HA 0.749 5.277 4.527 0.001 0.000 0.320 9 F C -0.723 175.118 175.800 0.068 0.000 1.076 9 F CA -1.232 56.750 58.000 -0.029 0.000 0.928 9 F CB 2.330 41.318 39.000 -0.020 0.000 1.189 9 F HN 0.361 nan 8.300 nan 0.000 0.465 10 V N 2.548 122.548 119.914 0.142 0.000 2.577 10 V HA 0.288 4.408 4.120 0.001 0.000 0.303 10 V C -0.541 175.608 176.094 0.092 0.000 1.042 10 V CA -1.479 60.901 62.300 0.133 0.000 0.872 10 V CB 1.591 33.478 31.823 0.105 0.000 0.998 10 V HN 0.801 nan 8.190 nan 0.000 0.423 11 N N 3.875 122.619 118.700 0.074 0.000 2.702 11 N HA -0.240 4.501 4.740 0.001 0.000 0.255 11 N C 1.249 176.795 175.510 0.061 0.000 0.983 11 N CA 1.591 54.666 53.050 0.041 0.000 0.768 11 N CB -0.897 37.595 38.487 0.009 0.000 0.918 11 N HN 1.612 nan 8.380 nan 0.000 0.540 12 G N -1.567 107.297 108.800 0.106 0.000 2.179 12 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 12 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 12 G C 0.052 175.092 174.900 0.232 0.000 0.977 12 G CA 0.717 45.891 45.100 0.123 0.000 0.641 12 G HN 0.547 nan 8.290 nan 0.000 0.533 13 K N 0.612 121.130 120.400 0.198 0.000 2.307 13 K HA 0.459 4.780 4.320 0.001 0.000 0.263 13 K C 0.416 176.960 176.600 -0.094 0.000 0.973 13 K CA -0.753 55.585 56.287 0.085 0.000 0.846 13 K CB 1.025 33.525 32.500 -0.000 0.000 1.100 13 K HN 0.195 nan 8.250 nan 0.000 0.438 14 K N 2.270 122.482 120.400 -0.313 0.000 2.489 14 K HA 0.048 4.369 4.320 0.001 0.000 0.278 14 K C -0.944 175.288 176.600 -0.613 0.000 1.000 14 K CA 0.016 55.738 56.287 -0.942 0.000 1.012 14 K CB 0.490 32.600 32.500 -0.650 0.000 0.903 14 K HN 0.216 nan 8.250 nan 0.000 0.485 15 V N 5.375 124.832 119.914 -0.760 0.000 2.444 15 V HA 0.259 4.379 4.120 0.001 0.000 0.294 15 V C -0.819 174.982 176.094 -0.488 0.000 1.022 15 V CA -0.958 60.971 62.300 -0.619 0.000 0.850 15 V CB 1.736 32.931 31.823 -1.047 0.000 0.992 15 V HN 0.524 nan 8.190 nan 0.000 0.426 16 V N 3.808 123.569 119.914 -0.255 0.000 2.334 16 V HA 0.465 4.586 4.120 0.001 0.000 0.281 16 V C -0.206 175.868 176.094 -0.034 0.000 1.016 16 V CA -0.589 61.638 62.300 -0.122 0.000 0.832 16 V CB 1.591 33.366 31.823 -0.079 0.000 0.999 16 V HN 0.913 nan 8.190 nan 0.000 0.439 17 E N 3.958 124.174 120.200 0.027 0.000 2.073 17 E HA 0.367 4.717 4.350 0.001 0.000 0.269 17 E C 0.578 177.231 176.600 0.087 0.000 0.917 17 E CA -0.262 56.200 56.400 0.103 0.000 0.757 17 E CB 1.331 31.127 29.700 0.160 0.000 1.111 17 E HN 0.534 nan 8.360 nan 0.000 0.410 18 K N 2.842 123.284 120.400 0.070 0.000 2.305 18 K HA 0.147 4.467 4.320 0.001 0.000 0.199 18 K C 0.005 176.637 176.600 0.053 0.000 1.047 18 K CA 0.473 56.792 56.287 0.053 0.000 0.976 18 K CB 0.335 32.857 32.500 0.037 0.000 0.765 18 K HN 0.318 nan 8.250 nan 0.000 0.474 19 N N 0.946 119.686 118.700 0.067 0.000 2.723 19 N HA 0.163 4.904 4.740 0.001 0.000 0.290 19 N C -1.307 174.251 175.510 0.080 0.000 1.882 19 N CA -0.148 52.938 53.050 0.061 0.000 0.851 19 N CB 1.429 39.946 38.487 0.051 0.000 1.234 19 N HN 0.042 nan 8.380 nan 0.000 0.491 20 A N 0.686 123.555 122.820 0.082 0.000 2.567 20 A HA -0.027 4.294 4.320 0.001 0.000 0.240 20 A C 0.354 177.975 177.584 0.060 0.000 1.053 20 A CA 0.463 52.548 52.037 0.081 0.000 0.755 20 A CB 0.249 19.282 19.000 0.055 0.000 0.978 20 A HN 0.322 nan 8.150 nan 0.000 0.507 21 D N 3.268 123.711 120.400 0.072 0.000 2.232 21 D HA 0.328 4.969 4.640 0.001 0.000 0.242 21 D C -1.652 174.670 176.300 0.036 0.000 1.093 21 D CA -1.788 52.243 54.000 0.051 0.000 0.845 21 D CB 1.514 42.350 40.800 0.060 0.000 1.124 21 D HN 0.162 nan 8.370 nan 0.000 0.467 22 P HA -0.132 nan 4.420 nan 0.000 0.216 22 P C 0.597 177.903 177.300 0.010 0.000 1.150 22 P CA 1.138 64.243 63.100 0.008 0.000 0.843 22 P CB 0.309 32.012 31.700 0.005 0.000 0.787 23 E N -1.470 118.743 120.200 0.020 0.000 2.478 23 E HA -0.020 4.330 4.350 0.001 0.000 0.198 23 E C 0.068 176.689 176.600 0.034 0.000 1.046 23 E CA 0.425 56.839 56.400 0.024 0.000 0.870 23 E CB -0.474 29.241 29.700 0.025 0.000 0.818 23 E HN 0.246 nan 8.360 nan 0.000 0.527 24 T N 2.404 116.986 114.554 0.046 0.000 2.799 24 T HA 0.060 4.410 4.350 0.001 0.000 0.296 24 T C 0.407 175.136 174.700 0.049 0.000 0.947 24 T CA -0.166 61.978 62.100 0.074 0.000 1.141 24 T CB 0.784 69.733 68.868 0.136 0.000 0.891 24 T HN 0.169 nan 8.240 nan 0.000 0.533 25 T N 1.714 116.301 114.554 0.055 0.000 2.828 25 T HA 0.230 4.581 4.350 0.001 0.000 0.290 25 T C 1.385 176.120 174.700 0.059 0.000 1.019 25 T CA -0.944 61.178 62.100 0.038 0.000 1.031 25 T CB 0.608 69.501 68.868 0.042 0.000 1.001 25 T HN 0.269 nan 8.240 nan 0.000 0.531 26 L N 1.262 122.496 121.223 0.018 0.000 2.093 26 L HA 0.109 4.449 4.340 0.001 0.000 0.208 26 L C 2.139 179.071 176.870 0.103 0.000 1.085 26 L CA 1.394 56.253 54.840 0.033 0.000 0.755 26 L CB -1.279 40.757 42.059 -0.038 0.000 0.904 26 L HN 0.773 nan 8.230 nan 0.000 0.435 27 L N 0.022 121.289 121.223 0.073 0.000 1.994 27 L HA -0.104 4.236 4.340 0.001 0.000 0.208 27 L C 2.561 179.483 176.870 0.087 0.000 1.071 27 L CA 2.156 57.039 54.840 0.071 0.000 0.745 27 L CB -1.196 40.894 42.059 0.052 0.000 0.892 27 L HN 0.275 nan 8.230 nan 0.000 0.431 28 A N -1.528 121.347 122.820 0.093 0.000 1.917 28 A HA -0.325 3.995 4.320 0.001 0.000 0.219 28 A C 2.337 179.988 177.584 0.111 0.000 1.182 28 A CA 2.156 54.246 52.037 0.088 0.000 0.633 28 A CB -1.266 17.786 19.000 0.086 0.000 0.819 28 A HN 0.647 nan 8.150 nan 0.000 0.448 29 Y N 0.031 120.362 120.300 0.051 0.000 2.220 29 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 29 Y C 2.051 177.999 175.900 0.080 0.000 1.129 29 Y CA 1.667 59.815 58.100 0.079 0.000 1.161 29 Y CB -0.139 38.396 38.460 0.126 0.000 0.997 29 Y HN 0.225 nan 8.280 nan 0.000 0.522 30 L N -0.334 121.039 121.223 0.250 0.000 2.017 30 L HA -0.236 4.105 4.340 0.001 0.000 0.208 30 L C 2.505 179.400 176.870 0.042 0.000 1.073 30 L CA 1.617 56.545 54.840 0.147 0.000 0.745 30 L CB -0.456 41.677 42.059 0.123 0.000 0.894 30 L HN 0.122 nan 8.230 nan 0.000 0.432 31 R N -0.564 119.955 120.500 0.031 0.000 2.093 31 R HA -0.024 4.316 4.340 0.001 0.000 0.224 31 R C 2.206 178.493 176.300 -0.022 0.000 1.101 31 R CA 0.988 57.091 56.100 0.006 0.000 0.979 31 R CB -0.047 30.263 30.300 0.017 0.000 0.877 31 R HN 0.308 nan 8.270 nan 0.000 0.441 32 R N -0.496 119.978 120.500 -0.043 0.000 2.316 32 R HA 0.131 4.472 4.340 0.001 0.000 0.201 32 R C 1.980 178.199 176.300 -0.135 0.000 0.888 32 R CA 0.050 56.111 56.100 -0.065 0.000 1.041 32 R CB 0.428 30.704 30.300 -0.040 0.000 1.115 32 R HN -0.088 nan 8.270 nan 0.000 0.559 33 K N 0.869 121.118 120.400 -0.252 0.000 2.214 33 K HA 0.140 4.461 4.320 0.001 0.000 0.201 33 K C 1.513 177.947 176.600 -0.276 0.000 1.049 33 K CA 0.765 56.822 56.287 -0.384 0.000 0.978 33 K CB 0.477 32.449 32.500 -0.881 0.000 0.842 33 K HN 0.116 nan 8.250 nan 0.000 0.474 34 L N -0.243 120.855 121.223 -0.209 0.000 2.554 34 L HA 0.189 4.529 4.340 0.001 0.000 0.225 34 L C 0.944 177.781 176.870 -0.054 0.000 1.104 34 L CA 0.549 55.332 54.840 -0.095 0.000 0.866 34 L CB 0.226 42.283 42.059 -0.003 0.000 1.047 34 L HN 0.426 nan 8.230 nan 0.000 0.468 35 G N 1.266 110.035 108.800 -0.053 0.000 2.160 35 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 35 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 35 G C 0.107 174.995 174.900 -0.020 0.000 1.008 35 G CA -0.126 44.954 45.100 -0.034 0.000 0.724 35 G HN 0.252 nan 8.290 nan 0.000 0.514 36 L N -0.106 121.111 121.223 -0.010 0.000 2.314 36 L HA 0.485 4.825 4.340 0.001 0.000 0.275 36 L C 1.409 178.273 176.870 -0.009 0.000 1.068 36 L CA -0.640 54.197 54.840 -0.006 0.000 0.894 36 L CB 0.978 43.042 42.059 0.009 0.000 1.275 36 L HN 0.111 nan 8.230 nan 0.000 0.432 37 R N 1.063 121.552 120.500 -0.019 0.000 2.393 37 R HA 0.132 4.473 4.340 0.001 0.000 0.244 37 R C 1.923 178.190 176.300 -0.055 0.000 0.920 37 R CA 0.180 56.265 56.100 -0.026 0.000 1.076 37 R CB 0.577 30.869 30.300 -0.013 0.000 1.119 37 R HN 0.737 nan 8.270 nan 0.000 0.524 38 G N 0.334 109.099 108.800 -0.059 0.000 2.422 38 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 38 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 38 G C 0.527 175.352 174.900 -0.124 0.000 1.140 38 G CA 0.502 45.549 45.100 -0.088 0.000 0.775 38 G HN 0.187 nan 8.290 nan 0.000 0.545 39 T N 2.590 117.090 114.554 -0.090 0.000 2.799 39 T HA 0.369 4.720 4.350 0.001 0.000 0.296 39 T C 0.007 174.635 174.700 -0.120 0.000 0.947 39 T CA -0.072 61.975 62.100 -0.089 0.000 1.141 39 T CB 1.193 70.040 68.868 -0.035 0.000 0.891 39 T HN -0.004 nan 8.240 nan 0.000 0.533 40 K N 2.205 122.489 120.400 -0.192 0.000 2.123 40 K HA 0.486 4.806 4.320 0.001 0.000 0.248 40 K C -0.447 176.130 176.600 -0.038 0.000 0.969 40 K CA -1.211 54.926 56.287 -0.249 0.000 0.882 40 K CB 1.542 33.569 32.500 -0.789 0.000 1.080 40 K HN 0.375 nan 8.250 nan 0.000 0.441 41 L N 0.982 122.260 121.223 0.091 0.000 2.257 41 L HA 0.403 4.744 4.340 0.001 0.000 0.290 41 L C 0.817 177.854 176.870 0.279 0.000 1.044 41 L CA 0.586 55.519 54.840 0.156 0.000 0.810 41 L CB 0.941 43.081 42.059 0.134 0.000 1.193 41 L HN 0.832 nan 8.230 nan 0.000 0.425 42 G N 2.279 111.206 108.800 0.212 0.000 2.944 42 G HA2 0.151 4.112 3.960 0.001 0.000 0.220 42 G HA3 0.151 4.112 3.960 0.001 0.000 0.220 42 G C 0.708 175.676 174.900 0.113 0.000 1.100 42 G CA 0.661 45.884 45.100 0.204 0.000 0.780 42 G HN 0.916 nan 8.290 nan 0.000 0.539 43 C N -4.388 114.966 119.300 0.091 0.000 5.148 43 C HA 0.483 4.944 4.460 0.001 0.000 0.459 43 C C 1.895 176.918 174.990 0.055 0.000 0.983 43 C CA 0.743 59.799 59.018 0.065 0.000 2.456 43 C CB -0.037 27.740 27.740 0.062 0.000 2.993 43 C HN 1.593 nan 8.230 nan 0.000 0.393 44 G N 2.733 111.568 108.800 0.059 0.000 2.153 44 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 44 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 44 G C 0.176 175.101 174.900 0.042 0.000 0.994 44 G CA 1.338 46.468 45.100 0.049 0.000 0.698 44 G HN 1.339 nan 8.290 nan 0.000 0.521 45 E N -2.063 118.163 120.200 0.044 0.000 2.789 45 E HA 0.452 4.803 4.350 0.001 0.000 0.217 45 E C 1.442 178.066 176.600 0.039 0.000 0.970 45 E CA 0.275 56.698 56.400 0.037 0.000 1.201 45 E CB 0.378 30.098 29.700 0.033 0.000 1.069 45 E HN 1.517 nan 8.360 nan 0.000 0.499 46 G N 0.499 109.326 108.800 0.045 0.000 2.195 46 G HA2 -0.322 3.638 3.960 0.001 0.000 0.246 46 G HA3 -0.322 3.638 3.960 0.001 0.000 0.246 46 G C 0.997 175.927 174.900 0.050 0.000 0.984 46 G CA 0.056 45.183 45.100 0.045 0.000 0.633 46 G HN 0.529 nan 8.290 nan 0.000 0.525 47 G N -0.024 108.808 108.800 0.053 0.000 2.453 47 G HA2 0.147 4.108 3.960 0.001 0.000 0.215 47 G HA3 0.147 4.108 3.960 0.001 0.000 0.215 47 G C 1.999 176.942 174.900 0.072 0.000 1.147 47 G CA 2.354 47.488 45.100 0.057 0.000 0.802 47 G HN 1.532 nan 8.290 nan 0.000 0.535 48 C N -1.698 117.651 119.300 0.081 0.000 2.611 48 C HA 0.563 5.023 4.460 0.001 0.000 0.282 48 C C 2.372 177.428 174.990 0.109 0.000 1.321 48 C CA 0.617 59.695 59.018 0.100 0.000 1.747 48 C CB -0.100 27.704 27.740 0.107 0.000 2.124 48 C HN 1.163 nan 8.230 nan 0.000 0.531 49 G N 0.794 109.651 108.800 0.095 0.000 2.179 49 G HA2 -0.178 3.783 3.960 0.001 0.000 0.260 49 G HA3 -0.178 3.783 3.960 0.001 0.000 0.260 49 G C 1.301 176.248 174.900 0.079 0.000 0.977 49 G CA 0.885 46.042 45.100 0.095 0.000 0.641 49 G HN 1.447 nan 8.290 nan 0.000 0.533 50 A N 0.035 122.902 122.820 0.077 0.000 2.024 50 A HA 0.011 4.332 4.320 0.001 0.000 0.220 50 A C 2.559 180.134 177.584 -0.014 0.000 1.164 50 A CA 2.562 54.620 52.037 0.036 0.000 0.643 50 A CB -0.985 18.068 19.000 0.088 0.000 0.806 50 A HN 1.894 nan 8.150 nan 0.000 0.451 51 C N -1.670 117.640 119.300 0.017 0.000 2.559 51 C HA 0.375 4.836 4.460 0.001 0.000 0.300 51 C C 0.804 175.803 174.990 0.015 0.000 1.288 51 C CA -0.412 58.611 59.018 0.008 0.000 1.699 51 C CB -2.226 25.531 27.740 0.029 0.000 1.819 51 C HN 0.334 nan 8.230 nan 0.000 0.600 52 T N 2.907 117.475 114.554 0.024 0.000 2.867 52 T HA 0.405 4.755 4.350 0.001 0.000 0.297 52 T C 0.404 175.110 174.700 0.011 0.000 0.989 52 T CA 0.606 62.725 62.100 0.033 0.000 1.159 52 T CB 0.667 69.572 68.868 0.061 0.000 0.928 52 T HN 0.777 nan 8.240 nan 0.000 0.538 53 V N 1.703 121.619 119.914 0.003 0.000 3.113 53 V HA 0.735 4.855 4.120 0.001 0.000 0.316 53 V C -0.292 175.783 176.094 -0.032 0.000 1.125 53 V CA -1.502 60.787 62.300 -0.018 0.000 1.026 53 V CB 2.127 33.939 31.823 -0.019 0.000 1.080 53 V HN 0.859 nan 8.190 nan 0.000 0.444 54 M N 2.093 121.667 119.600 -0.043 0.000 2.318 54 M HA 0.636 5.117 4.480 0.001 0.000 0.347 54 M C -1.579 174.619 176.300 -0.171 0.000 1.175 54 M CA -0.560 54.690 55.300 -0.083 0.000 1.075 54 M CB 1.248 33.856 32.600 0.014 0.000 1.614 54 M HN 0.723 nan 8.290 nan 0.000 0.456 55 L N 2.897 123.876 121.223 -0.406 0.000 2.346 55 L HA 0.619 4.960 4.340 0.001 0.000 0.274 55 L C -0.720 175.860 176.870 -0.484 0.000 1.007 55 L CA -0.628 53.918 54.840 -0.489 0.000 0.818 55 L CB 2.348 43.970 42.059 -0.728 0.000 1.284 55 L HN 0.699 nan 8.230 nan 0.000 0.424 56 S N 1.749 117.351 115.700 -0.163 0.000 2.548 56 S HA 0.773 5.243 4.470 0.001 0.000 0.286 56 S C -1.154 173.467 174.600 0.035 0.000 1.098 56 S CA -0.900 57.300 58.200 -0.001 0.000 0.930 56 S CB 2.383 65.692 63.200 0.183 0.000 1.070 56 S HN 0.659 nan 8.310 nan 0.000 0.480 57 K N 0.432 120.871 120.400 0.066 0.000 2.587 57 K HA 0.384 4.705 4.320 0.001 0.000 0.276 57 K C -1.985 174.671 176.600 0.093 0.000 0.956 57 K CA -0.950 55.406 56.287 0.115 0.000 0.857 57 K CB 0.853 33.455 32.500 0.171 0.000 1.431 57 K HN 0.510 nan 8.250 nan 0.000 0.420 58 Y N 2.331 122.644 120.300 0.021 0.000 2.436 58 Y HA 0.140 4.691 4.550 0.001 0.000 0.343 58 Y C -0.427 175.482 175.900 0.015 0.000 1.008 58 Y CA -0.092 58.010 58.100 0.003 0.000 1.241 58 Y CB 0.831 39.295 38.460 0.007 0.000 1.153 58 Y HN 0.666 nan 8.280 nan 0.000 0.521 59 D N 6.774 126.826 120.400 -0.581 0.000 2.339 59 D HA 0.084 4.724 4.640 0.001 0.000 0.241 59 D C 0.546 176.463 176.300 -0.638 0.000 1.183 59 D CA -0.133 53.605 54.000 -0.438 0.000 0.859 59 D CB 0.839 41.460 40.800 -0.298 0.000 1.067 59 D HN 0.726 nan 8.370 nan 0.000 0.484 60 R N 3.235 123.587 120.500 -0.247 0.000 2.193 60 R HA 0.010 4.351 4.340 0.001 0.000 0.213 60 R C 1.662 177.936 176.300 -0.042 0.000 1.055 60 R CA 0.393 56.486 56.100 -0.012 0.000 0.995 60 R CB 0.034 30.415 30.300 0.136 0.000 0.893 60 R HN 0.524 nan 8.270 nan 0.000 0.459 61 L N 0.719 121.888 121.223 -0.091 0.000 2.558 61 L HA 0.046 4.386 4.340 0.001 0.000 0.225 61 L C 1.078 177.893 176.870 -0.091 0.000 1.128 61 L CA 0.565 55.365 54.840 -0.066 0.000 0.868 61 L CB -0.001 42.023 42.059 -0.058 0.000 1.006 61 L HN -0.003 nan 8.230 nan 0.000 0.454 62 Q N -1.054 118.651 119.800 -0.158 0.000 2.093 62 Q HA 0.124 4.465 4.340 0.001 0.000 0.217 62 Q C -0.027 175.876 176.000 -0.162 0.000 0.785 62 Q CA -0.050 55.666 55.803 -0.146 0.000 1.038 62 Q CB 0.916 29.564 28.738 -0.150 0.000 1.190 62 Q HN 0.268 nan 8.270 nan 0.000 0.468 63 D N 1.935 122.228 120.400 -0.177 0.000 3.845 63 D HA -0.281 4.359 4.640 0.001 0.000 0.144 63 D C -0.618 175.442 176.300 -0.401 0.000 0.889 63 D CA 1.807 55.741 54.000 -0.110 0.000 1.096 63 D CB -0.229 40.594 40.800 0.038 0.000 0.515 63 D HN 0.179 nan 8.370 nan 0.000 0.525 64 K N -0.122 120.196 120.400 -0.137 0.000 6.362 64 K HA -0.146 4.174 4.320 0.001 0.000 0.680 64 K C -0.501 175.940 176.600 -0.265 0.000 2.319 64 K CA 0.948 57.135 56.287 -0.166 0.000 1.675 64 K CB -0.666 31.730 32.500 -0.173 0.000 1.858 64 K HN 0.326 nan 8.250 nan 0.000 0.286 65 I N 5.361 125.879 120.570 -0.087 0.000 2.496 65 I HA 0.139 4.309 4.170 0.001 0.000 0.285 65 I C 0.858 176.778 176.117 -0.328 0.000 1.080 65 I CA -0.239 60.980 61.300 -0.136 0.000 1.404 65 I CB 0.191 38.165 38.000 -0.044 0.000 1.403 65 I HN 0.393 nan 8.210 nan 0.000 0.539 66 I N 3.744 124.136 120.570 -0.296 0.000 2.460 66 I HA 0.492 4.663 4.170 0.001 0.000 0.298 66 I C -0.641 175.305 176.117 -0.285 0.000 0.989 66 I CA -0.533 60.610 61.300 -0.263 0.000 1.173 66 I CB 1.442 39.404 38.000 -0.063 0.000 1.338 66 I HN 0.396 nan 8.210 nan 0.000 0.456 67 H N 5.971 125.095 119.070 0.090 0.000 2.489 67 H HA 0.636 5.193 4.556 0.001 0.000 0.343 67 H C -1.071 174.332 175.328 0.126 0.000 1.086 67 H CA -0.511 55.549 56.048 0.021 0.000 1.198 67 H CB 1.669 31.400 29.762 -0.052 0.000 1.490 67 H HN 0.752 nan 8.280 nan 0.000 0.504 68 F N -0.544 119.452 119.950 0.076 0.000 2.662 68 F HA 0.550 5.078 4.527 0.001 0.000 0.312 68 F C -0.527 175.290 175.800 0.029 0.000 1.113 68 F CA -1.253 56.761 58.000 0.024 0.000 0.951 68 F CB 1.203 40.201 39.000 -0.004 0.000 1.344 68 F HN 0.371 nan 8.300 nan 0.000 0.462 69 S N 1.316 117.121 115.700 0.174 0.000 2.617 69 S HA 0.954 5.424 4.470 0.001 0.000 0.283 69 S C -0.623 174.073 174.600 0.160 0.000 1.189 69 S CA 0.011 58.257 58.200 0.077 0.000 1.036 69 S CB 1.420 64.658 63.200 0.062 0.000 1.014 69 S HN 1.661 nan 8.310 nan 0.000 0.522 70 A N 1.791 124.658 122.820 0.080 0.000 2.594 70 A HA 0.688 5.008 4.320 0.001 0.000 0.291 70 A C -1.142 176.477 177.584 0.059 0.000 1.105 70 A CA -1.081 51.017 52.037 0.102 0.000 0.694 70 A CB 0.973 20.046 19.000 0.121 0.000 1.291 70 A HN 0.769 nan 8.150 nan 0.000 0.410 71 N N 1.340 120.076 118.700 0.060 0.000 2.415 71 N HA 0.351 5.091 4.740 0.001 0.000 0.246 71 N C 1.121 176.653 175.510 0.036 0.000 1.078 71 N CA 0.588 53.667 53.050 0.048 0.000 0.942 71 N CB 1.561 40.079 38.487 0.051 0.000 1.140 71 N HN 0.749 nan 8.380 nan 0.000 0.501 72 A N 1.759 124.596 122.820 0.028 0.000 2.024 72 A HA -0.193 4.127 4.320 0.001 0.000 0.220 72 A C 2.242 179.843 177.584 0.029 0.000 1.164 72 A CA 1.374 53.425 52.037 0.023 0.000 0.643 72 A CB -0.643 18.372 19.000 0.025 0.000 0.806 72 A HN 0.866 nan 8.150 nan 0.000 0.451 73 C N -2.228 117.094 119.300 0.036 0.000 2.437 73 C HA 0.276 4.737 4.460 0.001 0.000 0.283 73 C C 1.954 176.964 174.990 0.034 0.000 1.424 73 C CA 0.767 59.808 59.018 0.039 0.000 1.782 73 C CB -1.397 26.371 27.740 0.046 0.000 1.833 73 C HN 0.448 nan 8.230 nan 0.000 0.532 74 L N 0.490 121.731 121.223 0.030 0.000 2.817 74 L HA 0.371 4.711 4.340 0.001 0.000 0.248 74 L C 1.479 178.358 176.870 0.016 0.000 1.133 74 L CA 0.209 55.064 54.840 0.025 0.000 0.935 74 L CB -0.147 41.929 42.059 0.028 0.000 1.266 74 L HN 0.216 nan 8.230 nan 0.000 0.535 75 A N 1.841 124.667 122.820 0.010 0.000 2.350 75 A HA 0.459 4.779 4.320 0.001 0.000 0.293 75 A C -2.360 175.203 177.584 -0.035 0.000 1.231 75 A CA -1.162 50.870 52.037 -0.008 0.000 0.883 75 A CB -0.510 18.481 19.000 -0.015 0.000 1.133 75 A HN -0.103 nan 8.150 nan 0.000 0.533 76 P HA 0.102 nan 4.420 nan 0.000 0.271 76 P C 1.108 178.337 177.300 -0.118 0.000 1.220 76 P CA -0.256 62.813 63.100 -0.052 0.000 0.768 76 P CB 0.421 32.101 31.700 -0.033 0.000 0.848 77 I N 0.317 120.784 120.570 -0.171 0.000 2.423 77 I HA -0.244 3.927 4.170 0.001 0.000 0.254 77 I C 1.320 177.270 176.117 -0.278 0.000 1.151 77 I CA 1.516 62.599 61.300 -0.363 0.000 1.421 77 I CB -1.049 36.683 38.000 -0.447 0.000 1.079 77 I HN 0.159 nan 8.210 nan 0.000 0.431 78 C N 1.872 121.092 119.300 -0.133 0.000 2.437 78 C HA -0.072 4.388 4.460 0.001 0.000 0.283 78 C C 2.959 177.920 174.990 -0.049 0.000 1.424 78 C CA 1.450 60.427 59.018 -0.069 0.000 1.782 78 C CB -1.735 25.981 27.740 -0.040 0.000 1.833 78 C HN 0.732 nan 8.230 nan 0.000 0.532 79 T N -1.637 112.880 114.554 -0.061 0.000 3.085 79 T HA 0.093 4.443 4.350 0.001 0.000 0.263 79 T C 1.069 175.760 174.700 -0.016 0.000 1.127 79 T CA 0.811 62.895 62.100 -0.026 0.000 1.103 79 T CB -0.336 68.522 68.868 -0.017 0.000 0.921 79 T HN 0.514 nan 8.240 nan 0.000 0.510 80 L N 0.604 121.768 121.223 -0.097 0.000 2.653 80 L HA 0.340 4.681 4.340 0.001 0.000 0.231 80 L C 0.688 177.584 176.870 0.043 0.000 1.153 80 L CA -0.588 54.179 54.840 -0.122 0.000 0.933 80 L CB -0.747 41.040 42.059 -0.454 0.000 1.175 80 L HN 0.305 nan 8.230 nan 0.000 0.473 81 H N 0.313 119.408 119.070 0.041 0.000 3.107 81 H HA -0.045 4.512 4.556 0.001 0.000 0.301 81 H C 0.384 175.889 175.328 0.296 0.000 0.981 81 H CA 0.618 56.767 56.048 0.169 0.000 1.443 81 H CB 0.053 29.857 29.762 0.070 0.000 1.479 81 H HN 0.182 nan 8.280 nan 0.000 0.564 82 H N 0.539 119.539 119.070 -0.118 0.000 3.109 82 H HA -0.171 4.386 4.556 0.001 0.000 0.245 82 H C -0.658 174.744 175.328 0.124 0.000 1.187 82 H CA 0.775 56.829 56.048 0.010 0.000 1.136 82 H CB -1.982 27.763 29.762 -0.028 0.000 1.243 82 H HN 0.287 nan 8.280 nan 0.000 0.328 83 V N -0.313 119.748 119.914 0.244 0.000 2.539 83 V HA 0.742 4.862 4.120 0.001 0.000 0.292 83 V C 0.825 177.061 176.094 0.237 0.000 1.045 83 V CA -0.298 62.110 62.300 0.180 0.000 0.945 83 V CB 1.952 33.840 31.823 0.108 0.000 0.993 83 V HN 0.474 nan 8.190 nan 0.000 0.464 84 A N 4.283 127.192 122.820 0.148 0.000 2.260 84 A HA 0.730 5.050 4.320 0.001 0.000 0.314 84 A C -0.518 177.129 177.584 0.106 0.000 1.257 84 A CA -0.424 51.710 52.037 0.161 0.000 0.871 84 A CB 0.736 19.765 19.000 0.049 0.000 1.166 84 A HN 0.651 nan 8.150 nan 0.000 0.522 85 V N 2.525 122.535 119.914 0.160 0.000 2.481 85 V HA 0.552 4.672 4.120 0.001 0.000 0.286 85 V C 0.254 176.387 176.094 0.064 0.000 1.042 85 V CA -0.221 62.134 62.300 0.092 0.000 0.928 85 V CB 1.628 33.540 31.823 0.149 0.000 0.986 85 V HN 0.896 nan 8.190 nan 0.000 0.462 86 T N 2.936 117.495 114.554 0.008 0.000 2.809 86 T HA 0.547 4.898 4.350 0.001 0.000 0.284 86 T C 0.111 174.773 174.700 -0.064 0.000 0.992 86 T CA -0.526 61.555 62.100 -0.031 0.000 0.957 86 T CB 1.482 70.321 68.868 -0.047 0.000 0.942 86 T HN 0.938 nan 8.240 nan 0.000 0.439 87 T N -0.807 113.705 114.554 -0.070 0.000 2.910 87 T HA 0.452 4.802 4.350 0.001 0.000 0.279 87 T C 1.545 176.163 174.700 -0.136 0.000 0.989 87 T CA -0.648 61.406 62.100 -0.076 0.000 0.968 87 T CB 1.148 69.996 68.868 -0.034 0.000 1.135 87 T HN 0.192 nan 8.240 nan 0.000 0.562 88 V N 1.416 121.259 119.914 -0.118 0.000 2.469 88 V HA -0.144 3.976 4.120 0.001 0.000 0.251 88 V C 2.580 178.603 176.094 -0.119 0.000 1.064 88 V CA 2.537 64.756 62.300 -0.134 0.000 1.066 88 V CB -1.019 30.748 31.823 -0.092 0.000 0.667 88 V HN 0.959 nan 8.190 nan 0.000 0.461 89 E N -0.055 120.094 120.200 -0.085 0.000 2.427 89 E HA -0.019 4.332 4.350 0.001 0.000 0.196 89 E C 2.047 178.606 176.600 -0.069 0.000 1.028 89 E CA 1.097 57.460 56.400 -0.062 0.000 0.864 89 E CB -0.611 29.066 29.700 -0.039 0.000 0.813 89 E HN 0.606 nan 8.360 nan 0.000 0.514 90 G N 2.128 110.868 108.800 -0.099 0.000 2.650 90 G HA2 0.001 3.961 3.960 0.001 0.000 0.214 90 G HA3 0.001 3.961 3.960 0.001 0.000 0.214 90 G C 1.636 176.449 174.900 -0.146 0.000 1.136 90 G CA 0.617 45.656 45.100 -0.102 0.000 0.789 90 G HN 0.449 nan 8.290 nan 0.000 0.536 91 I N -3.438 117.002 120.570 -0.217 0.000 3.939 91 I HA 0.600 4.771 4.170 0.001 0.000 0.313 91 I C 0.764 176.866 176.117 -0.026 0.000 1.274 91 I CA 0.404 61.556 61.300 -0.247 0.000 1.301 91 I CB 0.864 38.412 38.000 -0.754 0.000 1.105 91 I HN 0.091 nan 8.210 nan 0.000 0.427 92 G N 0.560 109.345 108.800 -0.027 0.000 2.316 92 G HA2 0.480 4.441 3.960 0.001 0.000 0.296 92 G HA3 0.480 4.441 3.960 0.001 0.000 0.296 92 G C -1.438 173.466 174.900 0.007 0.000 1.399 92 G CA -0.040 45.074 45.100 0.024 0.000 0.833 92 G HN 0.542 nan 8.290 nan 0.000 0.565 93 S N -2.209 113.500 115.700 0.015 0.000 2.565 93 S HA 0.643 5.114 4.470 0.001 0.000 0.269 93 S C 0.945 175.552 174.600 0.012 0.000 1.153 93 S CA 0.596 58.800 58.200 0.008 0.000 0.835 93 S CB 1.264 64.463 63.200 -0.001 0.000 1.122 93 S HN 1.967 nan 8.310 nan 0.000 0.462 94 T N -0.715 113.844 114.554 0.009 0.000 2.962 94 T HA 0.010 4.361 4.350 0.001 0.000 0.270 94 T C 1.184 175.888 174.700 0.006 0.000 1.088 94 T CA 0.899 63.004 62.100 0.009 0.000 1.127 94 T CB -0.548 68.324 68.868 0.007 0.000 0.883 94 T HN 0.657 nan 8.240 nan 0.000 0.493 95 K N 1.014 121.417 120.400 0.004 0.000 2.296 95 K HA 0.027 4.347 4.320 0.001 0.000 0.200 95 K C 2.250 178.852 176.600 0.003 0.000 1.048 95 K CA 1.505 57.794 56.287 0.003 0.000 0.966 95 K CB 0.007 32.508 32.500 0.001 0.000 0.754 95 K HN 0.696 nan 8.250 nan 0.000 0.466 96 T N -2.228 112.329 114.554 0.005 0.000 3.409 96 T HA 0.202 4.552 4.350 0.001 0.000 0.188 96 T C 0.065 174.770 174.700 0.008 0.000 0.929 96 T CA -0.564 61.540 62.100 0.006 0.000 1.184 96 T CB 0.300 69.171 68.868 0.006 0.000 1.570 96 T HN -0.043 nan 8.240 nan 0.000 0.367 97 R N 0.086 120.593 120.500 0.013 0.000 2.535 97 R HA 0.579 4.919 4.340 0.001 0.000 0.274 97 R C -1.620 174.697 176.300 0.028 0.000 1.090 97 R CA -0.699 55.410 56.100 0.015 0.000 0.930 97 R CB 1.626 31.932 30.300 0.010 0.000 1.223 97 R HN 0.418 nan 8.270 nan 0.000 0.441 98 L N 3.849 125.092 121.223 0.033 0.000 2.426 98 L HA 0.205 4.546 4.340 0.001 0.000 0.271 98 L C 0.864 177.783 176.870 0.081 0.000 1.169 98 L CA -0.319 54.557 54.840 0.060 0.000 0.836 98 L CB 0.575 42.669 42.059 0.059 0.000 1.112 98 L HN 0.549 nan 8.230 nan 0.000 0.465 99 H N 4.610 123.705 119.070 0.041 0.000 2.871 99 H HA 0.000 4.557 4.556 0.001 0.000 0.355 99 H C -1.715 173.693 175.328 0.133 0.000 1.092 99 H CA -0.967 55.127 56.048 0.077 0.000 1.420 99 H CB 1.545 31.343 29.762 0.059 0.000 1.400 99 H HN 0.366 nan 8.280 nan 0.000 0.604 100 P HA -0.203 nan 4.420 nan 0.000 0.217 100 P C 1.716 179.351 177.300 0.559 0.000 1.151 100 P CA 0.973 64.211 63.100 0.231 0.000 0.849 100 P CB 0.270 32.096 31.700 0.210 0.000 0.787 101 V N -0.413 119.918 119.914 0.695 0.000 2.255 101 V HA -0.315 3.805 4.120 0.001 0.000 0.247 101 V C 2.501 178.886 176.094 0.485 0.000 1.051 101 V CA 2.002 64.614 62.300 0.519 0.000 1.018 101 V CB -1.310 30.608 31.823 0.159 0.000 0.641 101 V HN 0.181 nan 8.190 nan 0.000 0.445 102 Q N -0.485 119.514 119.800 0.332 0.000 2.061 102 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 102 Q C 2.413 178.518 176.000 0.175 0.000 0.984 102 Q CA 1.970 57.899 55.803 0.211 0.000 0.846 102 Q CB -0.300 28.525 28.738 0.144 0.000 0.902 102 Q HN 0.669 nan 8.270 nan 0.000 0.421 103 E N 0.803 121.109 120.200 0.178 0.000 2.085 103 E HA -0.218 4.132 4.350 0.001 0.000 0.194 103 E C 2.066 178.725 176.600 0.098 0.000 0.994 103 E CA 0.915 57.382 56.400 0.111 0.000 0.801 103 E CB 0.156 29.911 29.700 0.092 0.000 0.743 103 E HN 0.257 nan 8.360 nan 0.000 0.453 104 R N 0.268 120.881 120.500 0.189 0.000 2.075 104 R HA -0.081 4.260 4.340 0.001 0.000 0.232 104 R C 2.575 178.893 176.300 0.029 0.000 1.126 104 R CA 0.987 57.173 56.100 0.143 0.000 0.963 104 R CB -0.562 29.930 30.300 0.320 0.000 0.858 104 R HN 0.328 nan 8.270 nan 0.000 0.435 105 I N 0.838 121.446 120.570 0.063 0.000 2.394 105 I HA -0.234 3.937 4.170 0.001 0.000 0.251 105 I C 2.237 178.287 176.117 -0.112 0.000 1.136 105 I CA 1.102 62.317 61.300 -0.142 0.000 1.425 105 I CB -0.083 37.866 38.000 -0.086 0.000 1.079 105 I HN 0.117 nan 8.210 nan 0.000 0.425 106 A N 0.493 123.283 122.820 -0.050 0.000 1.872 106 A HA -0.183 4.138 4.320 0.001 0.000 0.214 106 A C 2.233 179.723 177.584 -0.156 0.000 1.187 106 A CA 1.361 53.355 52.037 -0.072 0.000 0.614 106 A CB -0.413 18.572 19.000 -0.026 0.000 0.826 106 A HN 0.349 nan 8.150 nan 0.000 0.442 107 K N 0.188 120.496 120.400 -0.153 0.000 2.504 107 K HA 0.071 4.392 4.320 0.001 0.000 0.195 107 K C 1.291 177.640 176.600 -0.418 0.000 1.036 107 K CA 0.890 57.036 56.287 -0.236 0.000 0.984 107 K CB 0.049 32.473 32.500 -0.126 0.000 0.788 107 K HN 0.363 nan 8.250 nan 0.000 0.488 108 S N -0.468 115.018 115.700 -0.356 0.000 2.535 108 S HA 0.040 4.511 4.470 0.001 0.000 0.214 108 S C -0.311 174.140 174.600 -0.248 0.000 0.980 108 S CA -0.228 57.798 58.200 -0.291 0.000 0.907 108 S CB 0.096 63.192 63.200 -0.174 0.000 0.790 108 S HN 0.327 nan 8.310 nan 0.000 0.510 109 H N -1.408 117.624 119.070 -0.065 0.000 3.049 109 H HA -0.131 4.426 4.556 0.001 0.000 0.250 109 H C 1.243 176.518 175.328 -0.088 0.000 1.219 109 H CA 0.610 56.621 56.048 -0.062 0.000 1.117 109 H CB -1.751 27.982 29.762 -0.049 0.000 1.251 109 H HN 0.485 nan 8.280 nan 0.000 0.338 110 G N -0.050 108.698 108.800 -0.088 0.000 2.744 110 G HA2 0.077 4.037 3.960 0.001 0.000 0.211 110 G HA3 0.077 4.037 3.960 0.001 0.000 0.211 110 G C 0.633 175.470 174.900 -0.104 0.000 1.143 110 G CA 0.898 45.916 45.100 -0.136 0.000 0.788 110 G HN 0.348 nan 8.290 nan 0.000 0.534 111 S N -0.822 114.840 115.700 -0.062 0.000 2.605 111 S HA 0.489 4.959 4.470 0.001 0.000 0.308 111 S C 0.504 175.096 174.600 -0.012 0.000 1.113 111 S CA -0.666 57.512 58.200 -0.037 0.000 1.049 111 S CB 1.626 64.810 63.200 -0.026 0.000 1.001 111 S HN 0.361 nan 8.310 nan 0.000 0.480 112 Q N 1.856 121.647 119.800 -0.014 0.000 2.490 112 Q HA 0.078 4.418 4.340 0.001 0.000 0.190 112 Q C 2.257 178.262 176.000 0.009 0.000 0.969 112 Q CA 0.887 56.687 55.803 -0.004 0.000 0.844 112 Q CB -0.516 28.209 28.738 -0.021 0.000 1.050 112 Q HN 0.947 nan 8.270 nan 0.000 0.601 113 C N -0.542 118.766 119.300 0.014 0.000 2.464 113 C HA 0.404 4.864 4.460 0.001 0.000 0.278 113 C C 1.753 176.788 174.990 0.075 0.000 1.375 113 C CA 0.541 59.581 59.018 0.037 0.000 1.761 113 C CB -0.758 26.999 27.740 0.028 0.000 1.944 113 C HN 0.862 nan 8.230 nan 0.000 0.509 114 G N -0.555 108.287 108.800 0.070 0.000 2.195 114 G HA2 -0.333 3.628 3.960 0.001 0.000 0.246 114 G HA3 -0.333 3.628 3.960 0.001 0.000 0.246 114 G C 0.427 175.387 174.900 0.100 0.000 0.984 114 G CA 0.486 45.626 45.100 0.066 0.000 0.633 114 G HN 0.556 nan 8.290 nan 0.000 0.525 115 F N 1.440 121.384 119.950 -0.010 0.000 2.259 115 F HA 0.020 4.547 4.527 0.001 0.000 0.298 115 F C 2.841 178.645 175.800 0.006 0.000 1.088 115 F CA 2.310 60.310 58.000 -0.001 0.000 1.358 115 F CB -0.208 38.791 39.000 -0.001 0.000 1.040 115 F HN 0.593 nan 8.300 nan 0.000 0.505 116 C N -1.334 118.050 119.300 0.140 0.000 2.539 116 C HA 0.064 4.524 4.460 0.001 0.000 0.268 116 C C 2.385 177.383 174.990 0.014 0.000 1.395 116 C CA 0.778 59.837 59.018 0.069 0.000 1.757 116 C CB -1.709 26.080 27.740 0.081 0.000 1.851 116 C HN 0.385 nan 8.230 nan 0.000 0.545 117 T N 2.579 117.131 114.554 -0.004 0.000 2.777 117 T HA -0.021 4.329 4.350 0.001 0.000 0.266 117 T C -0.300 174.402 174.700 0.003 0.000 1.040 117 T CA 2.098 64.197 62.100 -0.001 0.000 1.141 117 T CB -1.259 67.607 68.868 -0.004 0.000 0.868 117 T HN 0.419 nan 8.240 nan 0.000 0.444 118 P HA -0.091 nan 4.420 nan 0.000 0.216 118 P C 1.751 179.045 177.300 -0.010 0.000 1.153 118 P CA 1.279 64.354 63.100 -0.043 0.000 0.858 118 P CB -0.468 31.172 31.700 -0.100 0.000 0.789 119 G N -0.827 107.974 108.800 0.000 0.000 2.402 119 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 119 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 119 G C 1.545 176.514 174.900 0.115 0.000 1.162 119 G CA 0.414 45.542 45.100 0.046 0.000 0.777 119 G HN 0.226 nan 8.290 nan 0.000 0.539 120 I N 0.314 120.957 120.570 0.123 0.000 2.179 120 I HA -0.152 4.019 4.170 0.001 0.000 0.242 120 I C 2.794 179.074 176.117 0.271 0.000 1.088 120 I CA 0.453 61.864 61.300 0.186 0.000 1.357 120 I CB -0.151 37.860 38.000 0.017 0.000 1.051 120 I HN 0.015 nan 8.210 nan 0.000 0.409 121 V N 0.400 120.427 119.914 0.189 0.000 2.324 121 V HA -0.331 3.790 4.120 0.001 0.000 0.250 121 V C 2.434 178.583 176.094 0.092 0.000 1.060 121 V CA 1.669 64.066 62.300 0.161 0.000 1.042 121 V CB -0.464 31.413 31.823 0.090 0.000 0.650 121 V HN 0.392 nan 8.190 nan 0.000 0.450 122 M N -1.077 118.566 119.600 0.072 0.000 2.288 122 M HA -0.018 4.462 4.480 0.001 0.000 0.266 122 M C 2.393 178.748 176.300 0.092 0.000 1.072 122 M CA 1.189 56.522 55.300 0.055 0.000 1.132 122 M CB -1.302 31.303 32.600 0.009 0.000 1.386 122 M HN 0.310 nan 8.290 nan 0.000 0.432 123 S N 0.766 116.546 115.700 0.133 0.000 2.359 123 S HA -0.168 4.302 4.470 0.001 0.000 0.224 123 S C 1.886 176.480 174.600 -0.008 0.000 1.035 123 S CA 1.523 59.785 58.200 0.104 0.000 1.018 123 S CB -0.242 63.113 63.200 0.258 0.000 0.876 123 S HN 0.374 nan 8.310 nan 0.000 0.448 124 M N 0.509 120.165 119.600 0.093 0.000 2.086 124 M HA -0.068 4.412 4.480 0.001 0.000 0.261 124 M C 1.767 177.897 176.300 -0.284 0.000 1.067 124 M CA 1.501 56.686 55.300 -0.192 0.000 1.116 124 M CB -0.950 31.391 32.600 -0.432 0.000 1.348 124 M HN 0.401 nan 8.290 nan 0.000 0.407 125 Y N 0.333 120.453 120.300 -0.301 0.000 2.151 125 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 125 Y C 2.025 177.770 175.900 -0.257 0.000 1.166 125 Y CA 2.584 60.486 58.100 -0.331 0.000 1.163 125 Y CB -0.853 37.406 38.460 -0.335 0.000 0.974 125 Y HN 0.322 nan 8.280 nan 0.000 0.511 126 T N 1.051 115.500 114.554 -0.174 0.000 2.777 126 T HA -0.189 4.161 4.350 0.001 0.000 0.266 126 T C 1.778 176.343 174.700 -0.225 0.000 1.040 126 T CA 1.318 63.303 62.100 -0.192 0.000 1.141 126 T CB -0.676 68.161 68.868 -0.052 0.000 0.868 126 T HN 0.313 nan 8.240 nan 0.000 0.444 127 L N 1.281 122.364 121.223 -0.233 0.000 1.989 127 L HA -0.023 4.318 4.340 0.001 0.000 0.211 127 L C 2.161 178.887 176.870 -0.240 0.000 1.071 127 L CA 1.709 56.414 54.840 -0.225 0.000 0.749 127 L CB -0.908 40.987 42.059 -0.273 0.000 0.890 127 L HN 0.247 nan 8.230 nan 0.000 0.431 128 L N -0.852 120.174 121.223 -0.328 0.000 2.191 128 L HA -0.166 4.174 4.340 0.001 0.000 0.212 128 L C 2.655 179.350 176.870 -0.292 0.000 1.103 128 L CA 0.621 55.273 54.840 -0.314 0.000 0.769 128 L CB -0.563 41.256 42.059 -0.400 0.000 0.908 128 L HN 0.256 nan 8.230 nan 0.000 0.438 129 R N -0.031 120.232 120.500 -0.394 0.000 2.148 129 R HA -0.049 4.291 4.340 0.001 0.000 0.227 129 R C 1.698 177.933 176.300 -0.109 0.000 1.103 129 R CA 0.852 56.755 56.100 -0.329 0.000 0.983 129 R CB -0.635 29.363 30.300 -0.504 0.000 0.874 129 R HN 0.501 nan 8.270 nan 0.000 0.451 130 N N 0.087 118.733 118.700 -0.090 0.000 2.402 130 N HA -0.061 4.679 4.740 0.001 0.000 0.174 130 N C 0.031 175.513 175.510 -0.047 0.000 1.027 130 N CA 0.416 53.449 53.050 -0.028 0.000 0.891 130 N CB 0.364 38.838 38.487 -0.021 0.000 1.016 130 N HN 0.038 nan 8.380 nan 0.000 0.439 131 Q N 0.262 120.015 119.800 -0.078 0.000 2.786 131 Q HA 0.339 4.679 4.340 0.001 0.000 0.240 131 Q C -2.530 173.428 176.000 -0.071 0.000 0.928 131 Q CA -1.539 54.227 55.803 -0.062 0.000 0.721 131 Q CB 1.947 30.648 28.738 -0.061 0.000 1.318 131 Q HN -0.096 nan 8.270 nan 0.000 0.474 132 P HA -0.034 nan 4.420 nan 0.000 0.230 132 P C -0.754 176.550 177.300 0.007 0.000 1.158 132 P CA 0.872 63.951 63.100 -0.034 0.000 0.769 132 P CB 0.404 32.094 31.700 -0.017 0.000 0.807 133 E N 0.266 120.469 120.200 0.006 0.000 3.303 133 E HA 0.210 4.560 4.350 0.001 0.000 0.215 133 E C -2.425 174.186 176.600 0.018 0.000 1.181 133 E CA -1.846 54.572 56.400 0.029 0.000 0.998 133 E CB 0.793 30.508 29.700 0.025 0.000 1.312 133 E HN 0.281 nan 8.360 nan 0.000 0.412 134 P HA 0.003 nan 4.420 nan 0.000 0.274 134 P C 0.228 177.542 177.300 0.024 0.000 1.256 134 P CA -0.173 62.926 63.100 -0.002 0.000 0.795 134 P CB 0.693 32.374 31.700 -0.031 0.000 1.038 135 T N -2.877 111.685 114.554 0.013 0.000 2.874 135 T HA 0.162 4.513 4.350 0.001 0.000 0.281 135 T C 1.469 176.193 174.700 0.040 0.000 0.994 135 T CA -0.703 61.413 62.100 0.026 0.000 1.015 135 T CB 0.170 69.047 68.868 0.015 0.000 1.028 135 T HN 0.073 nan 8.240 nan 0.000 0.523 136 V N 1.439 121.386 119.914 0.056 0.000 2.469 136 V HA -0.149 3.972 4.120 0.001 0.000 0.251 136 V C 2.644 178.776 176.094 0.063 0.000 1.064 136 V CA 2.075 64.421 62.300 0.077 0.000 1.066 136 V CB -1.037 30.831 31.823 0.074 0.000 0.667 136 V HN 0.874 nan 8.190 nan 0.000 0.461 137 E N -0.057 120.165 120.200 0.036 0.000 2.047 137 E HA -0.180 4.170 4.350 0.001 0.000 0.191 137 E C 2.233 178.833 176.600 -0.001 0.000 0.987 137 E CA 1.280 57.693 56.400 0.021 0.000 0.799 137 E CB -0.232 29.474 29.700 0.010 0.000 0.752 137 E HN 0.650 nan 8.360 nan 0.000 0.449 138 E N 0.142 120.333 120.200 -0.015 0.000 2.077 138 E HA -0.153 4.197 4.350 0.001 0.000 0.193 138 E C 2.096 178.638 176.600 -0.096 0.000 0.989 138 E CA 0.793 57.161 56.400 -0.054 0.000 0.800 138 E CB -0.133 29.534 29.700 -0.054 0.000 0.746 138 E HN 0.249 nan 8.360 nan 0.000 0.452 139 I N 1.074 121.616 120.570 -0.048 0.000 2.127 139 I HA -0.322 3.849 4.170 0.001 0.000 0.241 139 I C 2.673 178.769 176.117 -0.036 0.000 1.075 139 I CA 1.449 62.726 61.300 -0.039 0.000 1.334 139 I CB -0.306 37.778 38.000 0.139 0.000 1.040 139 I HN 0.161 nan 8.210 nan 0.000 0.405 140 E N 0.847 121.095 120.200 0.081 0.000 2.085 140 E HA -0.283 4.067 4.350 0.001 0.000 0.194 140 E C 1.579 178.199 176.600 0.034 0.000 0.994 140 E CA 1.620 58.104 56.400 0.139 0.000 0.801 140 E CB 0.057 29.825 29.700 0.113 0.000 0.743 140 E HN 0.357 nan 8.360 nan 0.000 0.453 141 D N -0.437 119.932 120.400 -0.051 0.000 2.312 141 D HA -0.019 4.622 4.640 0.001 0.000 0.211 141 D C 1.580 177.784 176.300 -0.161 0.000 0.964 141 D CA 0.829 54.785 54.000 -0.074 0.000 0.877 141 D CB -0.063 40.701 40.800 -0.060 0.000 0.924 141 D HN 0.295 nan 8.370 nan 0.000 0.515 142 A N -0.350 122.256 122.820 -0.357 0.000 2.024 142 A HA -0.137 4.183 4.320 0.001 0.000 0.220 142 A C 1.418 178.670 177.584 -0.553 0.000 1.164 142 A CA 0.895 52.580 52.037 -0.586 0.000 0.643 142 A CB -0.637 17.784 19.000 -0.965 0.000 0.806 142 A HN 0.279 nan 8.150 nan 0.000 0.451 143 F N -1.027 118.948 119.950 0.042 0.000 2.639 143 F HA 0.158 4.685 4.527 0.000 0.000 0.302 143 F C 1.965 177.781 175.800 0.027 0.000 1.097 143 F CA -0.352 57.683 58.000 0.058 0.000 1.294 143 F CB 0.128 39.190 39.000 0.103 0.000 1.027 143 F HN 0.139 nan 8.300 nan 0.000 0.550 144 Q N 0.763 120.624 119.800 0.102 0.000 2.173 144 Q HA -0.187 4.153 4.340 0.001 0.000 0.208 144 Q C 2.184 178.228 176.000 0.073 0.000 0.989 144 Q CA 1.708 57.545 55.803 0.057 0.000 0.872 144 Q CB -0.402 28.347 28.738 0.018 0.000 0.909 144 Q HN 0.581 nan 8.270 nan 0.000 0.420 145 G N 0.037 108.894 108.800 0.095 0.000 3.233 145 G HA2 0.011 3.972 3.960 0.001 0.000 0.227 145 G HA3 0.011 3.972 3.960 0.001 0.000 0.227 145 G C 0.143 175.120 174.900 0.128 0.000 1.175 145 G CA -0.248 44.908 45.100 0.095 0.000 0.781 145 G HN 0.105 nan 8.290 nan 0.000 0.542 146 N N 0.630 119.433 118.700 0.173 0.000 2.399 146 N HA 0.396 5.137 4.740 0.001 0.000 0.280 146 N C -0.951 174.690 175.510 0.218 0.000 1.008 146 N CA -0.297 52.871 53.050 0.196 0.000 0.894 146 N CB 2.444 41.086 38.487 0.258 0.000 1.273 146 N HN -0.017 nan 8.380 nan 0.000 0.486 147 L N 0.990 122.333 121.223 0.199 0.000 2.343 147 L HA 0.585 4.926 4.340 0.001 0.000 0.275 147 L C 0.097 177.084 176.870 0.195 0.000 1.056 147 L CA -0.754 54.233 54.840 0.245 0.000 0.804 147 L CB 1.709 43.873 42.059 0.176 0.000 1.203 147 L HN 0.473 nan 8.230 nan 0.000 0.440 148 C N 2.499 121.886 119.300 0.145 0.000 2.551 148 C HA 0.487 4.948 4.460 0.001 0.000 0.332 148 C C 0.742 175.605 174.990 -0.211 0.000 1.139 148 C CA -0.609 58.336 59.018 -0.121 0.000 1.328 148 C CB 1.675 29.218 27.740 -0.327 0.000 1.903 148 C HN 0.974 nan 8.230 nan 0.000 0.459 149 R N 2.619 123.051 120.500 -0.113 0.000 2.334 149 R HA 0.325 4.666 4.340 0.001 0.000 0.212 149 R C 1.203 177.438 176.300 -0.110 0.000 0.897 149 R CA 1.302 57.354 56.100 -0.080 0.000 1.056 149 R CB -0.620 29.663 30.300 -0.029 0.000 1.046 149 R HN 0.857 nan 8.270 nan 0.000 0.513 150 C N -1.646 117.567 119.300 -0.145 0.000 2.469 150 C HA 0.174 4.634 4.460 0.001 0.000 0.309 150 C C 2.235 177.144 174.990 -0.135 0.000 1.385 150 C CA 0.917 59.868 59.018 -0.111 0.000 1.890 150 C CB 0.198 27.889 27.740 -0.081 0.000 2.245 150 C HN 0.658 nan 8.230 nan 0.000 0.530 151 T N -2.498 111.928 114.554 -0.213 0.000 3.051 151 T HA 0.280 4.630 4.350 0.001 0.000 0.255 151 T C 1.619 176.213 174.700 -0.176 0.000 1.085 151 T CA 1.340 63.330 62.100 -0.184 0.000 1.109 151 T CB -0.211 68.537 68.868 -0.200 0.000 0.921 151 T HN 0.897 nan 8.240 nan 0.000 0.488 152 G N 0.915 109.555 108.800 -0.267 0.000 2.168 152 G HA2 -0.369 3.591 3.960 0.001 0.000 0.257 152 G HA3 -0.369 3.591 3.960 0.001 0.000 0.257 152 G C 0.597 175.532 174.900 0.058 0.000 0.997 152 G CA 0.654 45.694 45.100 -0.099 0.000 0.708 152 G HN 0.692 nan 8.290 nan 0.000 0.520 153 Y N -3.064 117.225 120.300 -0.019 0.000 3.035 153 Y HA -0.391 4.160 4.550 0.001 0.000 0.474 153 Y C 2.310 178.192 175.900 -0.030 0.000 1.222 153 Y CA 2.360 60.442 58.100 -0.030 0.000 2.575 153 Y CB -1.555 36.903 38.460 -0.003 0.000 0.874 153 Y HN 0.456 nan 8.280 nan 0.000 0.516 154 R N 1.280 121.854 120.500 0.123 0.000 2.133 154 R HA -0.195 4.145 4.340 0.001 0.000 0.245 154 R C -1.009 175.309 176.300 0.030 0.000 1.137 154 R CA 2.805 58.948 56.100 0.072 0.000 0.947 154 R CB -1.545 28.787 30.300 0.053 0.000 0.865 154 R HN 0.406 nan 8.270 nan 0.000 0.437 155 P HA -0.095 nan 4.420 nan 0.000 0.220 155 P C 1.621 178.856 177.300 -0.108 0.000 1.148 155 P CA 1.225 64.307 63.100 -0.029 0.000 0.803 155 P CB -0.149 31.543 31.700 -0.013 0.000 0.782 156 I N -0.782 119.700 120.570 -0.147 0.000 2.193 156 I HA -0.175 3.995 4.170 0.001 0.000 0.240 156 I C 2.628 178.570 176.117 -0.291 0.000 1.084 156 I CA 1.079 62.180 61.300 -0.332 0.000 1.365 156 I CB -0.656 37.173 38.000 -0.285 0.000 1.064 156 I HN -0.190 nan 8.210 nan 0.000 0.410 157 L N 0.113 121.317 121.223 -0.030 0.000 2.083 157 L HA -0.247 4.093 4.340 0.001 0.000 0.209 157 L C 2.670 179.619 176.870 0.131 0.000 1.083 157 L CA 1.401 56.330 54.840 0.147 0.000 0.752 157 L CB -0.528 41.632 42.059 0.169 0.000 0.899 157 L HN 0.374 nan 8.230 nan 0.000 0.433 158 Q N 0.033 119.862 119.800 0.047 0.000 2.079 158 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 158 Q C 2.188 178.210 176.000 0.036 0.000 0.974 158 Q CA 1.628 57.460 55.803 0.048 0.000 0.840 158 Q CB -0.246 28.508 28.738 0.027 0.000 0.898 158 Q HN 0.487 nan 8.270 nan 0.000 0.430 159 G N -0.145 108.623 108.800 -0.054 0.000 2.450 159 G HA2 -0.232 3.728 3.960 0.001 0.000 0.220 159 G HA3 -0.232 3.728 3.960 0.001 0.000 0.220 159 G C 0.896 175.887 174.900 0.152 0.000 1.130 159 G CA 0.598 45.658 45.100 -0.066 0.000 0.760 159 G HN 0.346 nan 8.290 nan 0.000 0.557 160 F N 0.544 120.612 119.950 0.197 0.000 2.743 160 F HA 0.300 4.827 4.527 0.001 0.000 0.297 160 F C 2.560 178.555 175.800 0.324 0.000 1.131 160 F CA -0.330 57.899 58.000 0.380 0.000 1.426 160 F CB -0.112 39.129 39.000 0.401 0.000 1.116 160 F HN 0.061 nan 8.300 nan 0.000 0.583 161 R N -0.929 119.780 120.500 0.348 0.000 2.237 161 R HA -0.101 4.240 4.340 0.001 0.000 0.219 161 R C 2.159 178.545 176.300 0.143 0.000 1.080 161 R CA 1.281 57.514 56.100 0.221 0.000 0.995 161 R CB -0.740 29.648 30.300 0.146 0.000 0.875 161 R HN 0.107 nan 8.270 nan 0.000 0.462 162 T N 0.210 114.810 114.554 0.076 0.000 2.849 162 T HA -0.124 4.226 4.350 0.001 0.000 0.270 162 T C 1.264 175.880 174.700 -0.140 0.000 1.066 162 T CA 1.243 63.296 62.100 -0.079 0.000 1.130 162 T CB -0.147 68.599 68.868 -0.203 0.000 0.864 162 T HN 0.186 nan 8.240 nan 0.000 0.481 163 F N 1.549 121.563 119.950 0.107 0.000 2.367 163 F HA 0.373 4.901 4.527 0.001 0.000 0.298 163 F C 1.807 177.632 175.800 0.041 0.000 1.094 163 F CA -0.039 57.999 58.000 0.064 0.000 1.409 163 F CB -0.586 38.440 39.000 0.043 0.000 1.064 163 F HN 0.146 nan 8.300 nan 0.000 0.528 164 A N 0.000 122.947 122.820 0.211 0.000 2.254 164 A HA 0.000 4.320 4.320 0.001 0.000 0.244 164 A CA 0.000 52.115 52.037 0.131 0.000 0.836 164 A CB 0.000 19.063 19.000 0.105 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486