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 3nns_1_B DATA FIRST_RESID 3 DATA SEQUENCE WKIAVVDDDK NILKKVSEKL QQLGRVKTFL TGEDFLNDEE AFHVVVLDVX DATA SEQUENCE LPDYSGYEIC RXIKETRPET WVILLTLLSD DESVLKGFEA GADDYVTKPF DATA SEQUENCE NPEILLARVK RFLER 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 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.699 176.519 0.299 0.000 1.175 3 W CA 0.000 57.457 57.345 0.187 0.000 1.226 3 W CB 0.000 29.512 29.460 0.087 0.000 1.126 4 K N 1.836 122.685 120.400 0.748 0.000 2.263 4 K HA 0.679 4.999 4.320 -0.000 0.000 0.272 4 K C -0.798 176.166 176.600 0.606 0.000 1.033 4 K CA -0.429 56.150 56.287 0.486 0.000 0.884 4 K CB 0.884 33.494 32.500 0.182 0.000 1.107 4 K HN 0.296 nan 8.250 nan 0.000 0.460 5 I N 2.015 122.910 120.570 0.542 0.000 2.569 5 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 5 I C -0.496 175.763 176.117 0.237 0.000 1.028 5 I CA -0.993 60.535 61.300 0.381 0.000 1.082 5 I CB 2.113 40.255 38.000 0.236 0.000 1.264 5 I HN 0.550 nan 8.210 nan 0.000 0.429 6 A N 5.387 128.159 122.820 -0.080 0.000 2.365 6 A HA 0.859 5.178 4.320 -0.000 0.000 0.318 6 A C -1.070 176.418 177.584 -0.159 0.000 1.091 6 A CA -0.542 51.310 52.037 -0.308 0.000 0.763 6 A CB 1.679 20.078 19.000 -1.002 0.000 1.248 6 A HN 0.421 nan 8.150 nan 0.000 0.442 7 V N 2.402 122.288 119.914 -0.046 0.000 2.483 7 V HA 0.485 4.605 4.120 -0.000 0.000 0.297 7 V C -0.632 175.468 176.094 0.010 0.000 1.027 7 V CA -0.549 61.712 62.300 -0.065 0.000 0.855 7 V CB 1.450 33.242 31.823 -0.051 0.000 0.995 7 V HN 0.653 nan 8.190 nan 0.000 0.424 8 V N 3.710 123.566 119.914 -0.097 0.000 2.378 8 V HA 0.694 4.814 4.120 -0.000 0.000 0.288 8 V C -0.684 175.365 176.094 -0.075 0.000 1.016 8 V CA -0.223 62.038 62.300 -0.065 0.000 0.840 8 V CB 1.507 33.169 31.823 -0.268 0.000 0.994 8 V HN 0.951 nan 8.190 nan 0.000 0.431 9 D N 2.911 123.302 120.400 -0.016 0.000 2.812 9 D HA 0.088 4.727 4.640 -0.000 0.000 0.210 9 D C 0.110 176.413 176.300 0.005 0.000 1.260 9 D CA -0.259 53.725 54.000 -0.026 0.000 0.817 9 D CB 2.455 43.234 40.800 -0.035 0.000 1.694 9 D HN 0.676 nan 8.370 nan 0.000 0.530 10 D N 0.957 121.358 120.400 0.002 0.000 2.371 10 D HA -0.121 4.519 4.640 -0.000 0.000 0.221 10 D C 0.099 176.406 176.300 0.011 0.000 0.986 10 D CA 0.102 54.111 54.000 0.014 0.000 0.899 10 D CB 0.500 41.306 40.800 0.010 0.000 0.902 10 D HN 0.148 nan 8.370 nan 0.000 0.530 11 D N 1.644 122.048 120.400 0.007 0.000 2.396 11 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 11 D C 1.212 177.520 176.300 0.013 0.000 1.121 11 D CA -0.473 53.533 54.000 0.010 0.000 0.853 11 D CB 1.548 42.355 40.800 0.012 0.000 1.043 11 D HN -0.078 nan 8.370 nan 0.000 0.500 12 K N 3.829 124.235 120.400 0.010 0.000 2.089 12 K HA -0.237 4.082 4.320 -0.000 0.000 0.210 12 K C 0.947 177.553 176.600 0.011 0.000 1.048 12 K CA 1.224 57.516 56.287 0.008 0.000 0.926 12 K CB 0.130 32.633 32.500 0.005 0.000 0.714 12 K HN 0.367 nan 8.250 nan 0.000 0.448 13 N N 0.931 119.639 118.700 0.013 0.000 2.166 13 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 13 N C 1.838 177.371 175.510 0.038 0.000 1.019 13 N CA 1.110 54.170 53.050 0.016 0.000 0.856 13 N CB -0.146 38.345 38.487 0.007 0.000 0.993 13 N HN 0.239 nan 8.380 nan 0.000 0.426 14 I N 1.579 122.180 120.570 0.052 0.000 2.252 14 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 14 I C 2.315 178.474 176.117 0.070 0.000 1.102 14 I CA 0.664 62.023 61.300 0.098 0.000 1.385 14 I CB -1.042 37.007 38.000 0.082 0.000 1.064 14 I HN 0.084 nan 8.210 nan 0.000 0.414 15 L N 0.445 121.686 121.223 0.029 0.000 2.042 15 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 15 L C 2.639 179.518 176.870 0.015 0.000 1.076 15 L CA 1.548 56.393 54.840 0.008 0.000 0.749 15 L CB -0.632 41.422 42.059 -0.009 0.000 0.893 15 L HN 0.279 nan 8.230 nan 0.000 0.432 16 K N 0.496 120.909 120.400 0.022 0.000 2.031 16 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 16 K C 2.255 178.880 176.600 0.042 0.000 1.049 16 K CA 1.276 57.575 56.287 0.021 0.000 0.939 16 K CB 0.121 32.629 32.500 0.014 0.000 0.717 16 K HN -0.081 nan 8.250 nan 0.000 0.438 17 K N 0.668 121.108 120.400 0.066 0.000 2.002 17 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 17 K C 1.882 178.569 176.600 0.145 0.000 1.048 17 K CA 1.607 57.955 56.287 0.102 0.000 0.930 17 K CB -0.438 32.138 32.500 0.127 0.000 0.714 17 K HN 0.026 nan 8.250 nan 0.000 0.438 18 V N 0.942 120.951 119.914 0.158 0.000 2.295 18 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 18 V C 2.362 178.482 176.094 0.044 0.000 1.049 18 V CA 2.118 64.470 62.300 0.086 0.000 1.024 18 V CB -0.876 30.938 31.823 -0.015 0.000 0.648 18 V HN 0.575 nan 8.190 nan 0.000 0.447 19 S N 0.574 116.293 115.700 0.031 0.000 2.353 19 S HA -0.279 4.190 4.470 -0.000 0.000 0.222 19 S C 1.806 176.427 174.600 0.036 0.000 1.035 19 S CA 1.800 60.014 58.200 0.025 0.000 1.025 19 S CB -0.696 62.508 63.200 0.007 0.000 0.902 19 S HN 0.720 nan 8.310 nan 0.000 0.440 20 E N 0.949 121.171 120.200 0.037 0.000 2.265 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 20 E C 1.953 178.579 176.600 0.043 0.000 0.996 20 E CA 1.077 57.498 56.400 0.036 0.000 0.832 20 E CB -0.107 29.611 29.700 0.030 0.000 0.756 20 E HN 0.454 nan 8.360 nan 0.000 0.491 21 K N 1.023 121.456 120.400 0.055 0.000 2.128 21 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 21 K C 1.741 178.370 176.600 0.050 0.000 1.050 21 K CA 0.639 56.961 56.287 0.058 0.000 0.966 21 K CB 0.057 32.609 32.500 0.087 0.000 0.759 21 K HN 0.047 nan 8.250 nan 0.000 0.454 22 L N 0.570 121.821 121.223 0.047 0.000 2.492 22 L HA 0.078 4.417 4.340 -0.000 0.000 0.223 22 L C 2.322 179.235 176.870 0.072 0.000 1.132 22 L CA 0.406 55.277 54.840 0.052 0.000 0.850 22 L CB -0.287 41.798 42.059 0.044 0.000 0.966 22 L HN 0.317 nan 8.230 nan 0.000 0.454 23 Q N 1.155 120.993 119.800 0.064 0.000 2.173 23 Q HA -0.298 4.042 4.340 -0.000 0.000 0.208 23 Q C 2.254 178.297 176.000 0.072 0.000 0.989 23 Q CA 2.383 58.226 55.803 0.067 0.000 0.872 23 Q CB -0.035 28.733 28.738 0.050 0.000 0.909 23 Q HN 0.667 nan 8.270 nan 0.000 0.420 24 Q N -0.546 119.292 119.800 0.063 0.000 2.291 24 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 24 Q C 1.609 177.662 176.000 0.087 0.000 0.976 24 Q CA 1.187 57.027 55.803 0.062 0.000 0.875 24 Q CB -0.165 28.602 28.738 0.049 0.000 0.927 24 Q HN 0.450 nan 8.270 nan 0.000 0.450 25 L N -0.037 121.252 121.223 0.111 0.000 2.509 25 L HA 0.297 4.637 4.340 -0.000 0.000 0.222 25 L C 1.035 178.050 176.870 0.242 0.000 1.123 25 L CA 0.428 55.372 54.840 0.173 0.000 0.856 25 L CB 0.119 42.270 42.059 0.153 0.000 0.985 25 L HN 0.479 nan 8.230 nan 0.000 0.456 26 G N -0.262 108.644 108.800 0.178 0.000 2.350 26 G HA2 0.034 3.993 3.960 -0.000 0.000 0.282 26 G HA3 0.034 3.993 3.960 -0.000 0.000 0.282 26 G C -1.192 173.803 174.900 0.157 0.000 1.314 26 G CA -1.068 44.138 45.100 0.176 0.000 0.915 26 G HN -0.043 nan 8.290 nan 0.000 0.499 27 R N -0.435 120.164 120.500 0.165 0.000 2.421 27 R HA 0.420 4.759 4.340 -0.000 0.000 0.305 27 R C -0.457 175.962 176.300 0.200 0.000 1.039 27 R CA -0.033 56.160 56.100 0.155 0.000 1.003 27 R CB 0.858 31.245 30.300 0.145 0.000 0.959 27 R HN 0.292 nan 8.270 nan 0.000 0.427 28 V N 4.420 124.423 119.914 0.149 0.000 2.448 28 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 28 V C 0.022 176.172 176.094 0.094 0.000 1.025 28 V CA -0.772 61.612 62.300 0.139 0.000 0.859 28 V CB 1.750 33.623 31.823 0.084 0.000 0.988 28 V HN 0.641 nan 8.190 nan 0.000 0.431 29 K N 2.726 123.195 120.400 0.115 0.000 2.221 29 K HA 0.678 4.998 4.320 -0.000 0.000 0.258 29 K C -0.267 176.169 176.600 -0.274 0.000 0.944 29 K CA -0.500 55.752 56.287 -0.058 0.000 0.823 29 K CB 2.195 34.781 32.500 0.143 0.000 1.113 29 K HN 0.844 nan 8.250 nan 0.000 0.431 30 T N -0.231 114.028 114.554 -0.492 0.000 2.807 30 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 30 T C -0.498 173.799 174.700 -0.672 0.000 0.993 30 T CA -0.729 61.132 62.100 -0.399 0.000 0.970 30 T CB 0.337 69.094 68.868 -0.185 0.000 0.950 30 T HN 0.245 nan 8.240 nan 0.000 0.441 31 F N 1.237 121.187 119.950 0.000 0.000 2.551 31 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 31 F C 0.835 176.639 175.800 0.007 0.000 1.089 31 F CA -1.415 56.602 58.000 0.028 0.000 0.915 31 F CB 1.865 40.910 39.000 0.076 0.000 1.186 31 F HN 0.390 nan 8.300 nan 0.000 0.456 32 L N 0.672 122.005 121.223 0.183 0.000 2.477 32 L HA 0.143 4.483 4.340 -0.000 0.000 0.220 32 L C 0.686 177.619 176.870 0.106 0.000 1.106 32 L CA 0.539 55.442 54.840 0.105 0.000 0.851 32 L CB -0.072 42.030 42.059 0.071 0.000 0.994 32 L HN 0.804 nan 8.230 nan 0.000 0.462 33 T N -5.831 108.812 114.554 0.149 0.000 2.865 33 T HA 0.432 4.781 4.350 -0.000 0.000 0.294 33 T C 0.914 175.699 174.700 0.142 0.000 1.119 33 T CA -0.112 62.065 62.100 0.128 0.000 1.007 33 T CB 1.617 70.561 68.868 0.127 0.000 1.225 33 T HN -0.028 nan 8.240 nan 0.000 0.515 34 G N -0.384 108.511 108.800 0.159 0.000 2.422 34 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 34 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 34 G C 1.100 176.062 174.900 0.104 0.000 1.146 34 G CA 0.978 46.157 45.100 0.132 0.000 0.769 34 G HN 0.917 nan 8.290 nan 0.000 0.547 35 E N 0.456 120.784 120.200 0.213 0.000 2.077 35 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 35 E C 1.785 178.433 176.600 0.081 0.000 0.989 35 E CA 1.096 57.593 56.400 0.161 0.000 0.800 35 E CB -0.055 29.763 29.700 0.197 0.000 0.746 35 E HN 0.295 nan 8.360 nan 0.000 0.452 36 D N 0.056 120.539 120.400 0.139 0.000 2.123 36 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 36 D C 1.704 178.038 176.300 0.056 0.000 0.992 36 D CA 0.929 55.062 54.000 0.221 0.000 0.833 36 D CB -0.357 40.679 40.800 0.395 0.000 0.954 36 D HN 0.234 nan 8.370 nan 0.000 0.455 37 F N 1.516 121.210 119.950 -0.428 0.000 2.113 37 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 37 F C 2.211 177.685 175.800 -0.544 0.000 1.103 37 F CA 0.967 58.314 58.000 -1.089 0.000 1.248 37 F CB -0.456 38.028 39.000 -0.860 0.000 0.999 37 F HN -0.155 nan 8.300 nan 0.000 0.475 38 L N 0.369 121.296 121.223 -0.493 0.000 2.131 38 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 38 L C 1.654 178.318 176.870 -0.344 0.000 1.092 38 L CA 1.194 55.745 54.840 -0.481 0.000 0.759 38 L CB -0.839 41.035 42.059 -0.308 0.000 0.903 38 L HN 0.177 nan 8.230 nan 0.000 0.435 39 N N -0.582 117.993 118.700 -0.208 0.000 2.521 39 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 39 N C 0.400 175.856 175.510 -0.089 0.000 1.146 39 N CA 0.596 53.584 53.050 -0.103 0.000 0.893 39 N CB -0.140 38.339 38.487 -0.014 0.000 0.975 39 N HN 0.237 nan 8.380 nan 0.000 0.451 40 D N 1.383 121.678 120.400 -0.175 0.000 2.622 40 D HA -0.017 4.623 4.640 -0.000 0.000 0.262 40 D C -0.215 175.989 176.300 -0.161 0.000 1.189 40 D CA -0.272 53.696 54.000 -0.052 0.000 0.985 40 D CB 0.075 40.977 40.800 0.170 0.000 0.994 40 D HN 0.318 nan 8.370 nan 0.000 0.513 41 E N 1.486 121.594 120.200 -0.153 0.000 3.259 41 E HA -0.038 4.312 4.350 -0.000 0.000 0.307 41 E C 0.008 176.512 176.600 -0.161 0.000 1.375 41 E CA -0.004 56.292 56.400 -0.173 0.000 1.472 41 E CB -0.144 29.479 29.700 -0.129 0.000 1.174 41 E HN 0.413 nan 8.360 nan 0.000 0.473 42 E N 1.010 121.093 120.200 -0.195 0.000 2.202 42 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 42 E C -1.164 175.141 176.600 -0.492 0.000 0.951 42 E CA -0.963 55.222 56.400 -0.358 0.000 0.813 42 E CB 1.450 30.862 29.700 -0.481 0.000 1.151 42 E HN 0.356 nan 8.360 nan 0.000 0.398 43 A N 4.081 126.630 122.820 -0.453 0.000 2.276 43 A HA 0.493 4.812 4.320 -0.000 0.000 0.300 43 A C -1.221 176.074 177.584 -0.481 0.000 1.235 43 A CA -0.377 51.468 52.037 -0.321 0.000 0.867 43 A CB -0.141 18.734 19.000 -0.208 0.000 1.137 43 A HN 0.494 nan 8.150 nan 0.000 0.527 44 F N 0.903 120.830 119.950 -0.040 0.000 2.492 44 F HA 0.404 4.931 4.527 -0.000 0.000 0.327 44 F C 1.419 177.181 175.800 -0.063 0.000 1.079 44 F CA -0.544 57.449 58.000 -0.012 0.000 0.967 44 F CB 1.338 40.425 39.000 0.146 0.000 1.169 44 F HN 0.676 nan 8.300 nan 0.000 0.472 45 H N 0.849 120.136 119.070 0.361 0.000 2.403 45 H HA 0.178 4.734 4.556 -0.000 0.000 0.298 45 H C -0.040 175.451 175.328 0.273 0.000 1.059 45 H CA 1.051 57.268 56.048 0.281 0.000 1.363 45 H CB 0.364 30.301 29.762 0.292 0.000 1.410 45 H HN 0.144 nan 8.280 nan 0.000 0.528 46 V N 1.094 121.233 119.914 0.375 0.000 2.841 46 V HA 0.314 4.434 4.120 -0.000 0.000 0.310 46 V C -0.527 175.653 176.094 0.143 0.000 1.090 46 V CA -0.789 61.664 62.300 0.255 0.000 0.930 46 V CB 3.120 35.066 31.823 0.205 0.000 1.014 46 V HN -0.155 nan 8.190 nan 0.000 0.425 47 V N 4.102 124.035 119.914 0.033 0.000 2.482 47 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 47 V C -0.376 175.627 176.094 -0.153 0.000 1.026 47 V CA -0.631 61.588 62.300 -0.134 0.000 0.856 47 V CB 2.010 33.680 31.823 -0.255 0.000 1.001 47 V HN 0.606 nan 8.190 nan 0.000 0.424 48 V N 6.475 126.289 119.914 -0.168 0.000 2.408 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.267 48 V C -0.220 175.732 176.094 -0.237 0.000 1.047 48 V CA -0.238 61.954 62.300 -0.180 0.000 0.937 48 V CB 1.258 32.978 31.823 -0.171 0.000 0.999 48 V HN 0.623 nan 8.190 nan 0.000 0.472 49 L N 5.082 126.154 121.223 -0.252 0.000 2.356 49 L HA 0.648 4.988 4.340 -0.000 0.000 0.277 49 L C -0.349 176.364 176.870 -0.260 0.000 0.996 49 L CA -0.168 54.505 54.840 -0.279 0.000 0.822 49 L CB 1.734 43.609 42.059 -0.307 0.000 1.256 49 L HN 0.638 nan 8.230 nan 0.000 0.413 50 D N 2.813 123.078 120.400 -0.225 0.000 2.357 50 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 50 D C -0.258 175.896 176.300 -0.243 0.000 1.153 50 D CA 0.007 53.883 54.000 -0.205 0.000 0.918 50 D CB 1.341 42.059 40.800 -0.138 0.000 1.181 50 D HN 0.350 nan 8.370 nan 0.000 0.435 54 P HA -0.113 nan 4.420 nan 0.000 0.220 54 P C 0.027 177.323 177.300 -0.006 0.000 1.148 54 P CA 1.583 64.687 63.100 0.006 0.000 0.803 54 P CB 0.249 31.958 31.700 0.015 0.000 0.782 55 D N -1.341 119.065 120.400 0.009 0.000 3.161 55 D HA -0.022 4.618 4.640 -0.000 0.000 0.287 55 D C 0.418 176.640 176.300 -0.130 0.000 1.343 55 D CA 0.396 54.356 54.000 -0.066 0.000 1.070 55 D CB -0.971 39.813 40.800 -0.026 0.000 1.188 55 D HN 0.141 nan 8.370 nan 0.000 0.409 56 Y N 1.180 121.479 120.300 -0.002 0.000 2.387 56 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 56 Y C 1.041 176.924 175.900 -0.028 0.000 1.133 56 Y CA -1.041 57.057 58.100 -0.003 0.000 1.152 56 Y CB 1.733 40.196 38.460 0.005 0.000 1.215 56 Y HN 0.037 nan 8.280 nan 0.000 0.466 57 S N 0.296 116.074 115.700 0.131 0.000 2.617 57 S HA 0.280 4.750 4.470 -0.000 0.000 0.269 57 S C 1.317 175.892 174.600 -0.041 0.000 1.292 57 S CA -0.285 57.921 58.200 0.011 0.000 1.010 57 S CB 1.279 64.495 63.200 0.026 0.000 0.944 57 S HN 0.960 nan 8.310 nan 0.000 0.536 58 G N 0.229 108.902 108.800 -0.211 0.000 2.448 58 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 58 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 58 G C 0.838 175.656 174.900 -0.137 0.000 1.127 58 G CA 0.550 45.509 45.100 -0.235 0.000 0.766 58 G HN 0.773 nan 8.290 nan 0.000 0.552 59 Y N 1.055 121.354 120.300 -0.002 0.000 2.200 59 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 59 Y C 2.749 178.655 175.900 0.010 0.000 1.137 59 Y CA 0.988 59.091 58.100 0.006 0.000 1.163 59 Y CB -0.468 38.007 38.460 0.025 0.000 0.988 59 Y HN 0.332 nan 8.280 nan 0.000 0.518 60 E N -0.070 120.240 120.200 0.184 0.000 2.072 60 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 60 E C 2.171 178.809 176.600 0.063 0.000 0.985 60 E CA 1.270 57.751 56.400 0.135 0.000 0.801 60 E CB -0.295 29.516 29.700 0.185 0.000 0.750 60 E HN 0.438 nan 8.360 nan 0.000 0.452 61 I N 0.942 121.521 120.570 0.015 0.000 2.315 61 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 61 I C 2.763 178.858 176.117 -0.035 0.000 1.117 61 I CA 0.445 61.713 61.300 -0.053 0.000 1.404 61 I CB -0.279 37.648 38.000 -0.121 0.000 1.071 61 I HN 0.294 nan 8.210 nan 0.000 0.419 62 C N 1.191 120.474 119.300 -0.029 0.000 2.432 62 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 62 C C 2.259 177.252 174.990 0.006 0.000 1.249 62 C CA 0.392 59.397 59.018 -0.022 0.000 1.725 62 C CB -0.895 26.850 27.740 0.008 0.000 2.028 62 C HN 0.278 nan 8.230 nan 0.000 0.477 66 K N 1.963 122.354 120.400 -0.014 0.000 2.057 66 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 66 K C 1.612 178.193 176.600 -0.032 0.000 1.049 66 K CA 1.560 57.826 56.287 -0.036 0.000 0.931 66 K CB -0.160 32.321 32.500 -0.032 0.000 0.714 66 K HN 0.424 nan 8.250 nan 0.000 0.440 67 E N -0.015 120.174 120.200 -0.019 0.000 2.085 67 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 67 E C 1.793 178.378 176.600 -0.024 0.000 0.994 67 E CA 1.678 58.066 56.400 -0.019 0.000 0.801 67 E CB 0.026 29.720 29.700 -0.011 0.000 0.743 67 E HN 0.325 nan 8.360 nan 0.000 0.453 68 T N 0.380 114.920 114.554 -0.023 0.000 2.814 68 T HA 0.022 4.371 4.350 -0.000 0.000 0.254 68 T C 0.619 175.299 174.700 -0.034 0.000 1.037 68 T CA 0.748 62.831 62.100 -0.029 0.000 1.143 68 T CB 0.118 68.968 68.868 -0.030 0.000 0.866 68 T HN -0.069 nan 8.240 nan 0.000 0.431 69 R N 1.089 121.569 120.500 -0.033 0.000 2.513 69 R HA 0.361 4.701 4.340 -0.000 0.000 0.283 69 R C -2.471 173.782 176.300 -0.079 0.000 1.535 69 R CA -1.709 54.363 56.100 -0.048 0.000 1.315 69 R CB 1.115 31.395 30.300 -0.034 0.000 1.163 69 R HN 0.103 nan 8.270 nan 0.000 0.573 70 P HA -0.189 nan 4.420 nan 0.000 0.218 70 P C 0.330 177.496 177.300 -0.223 0.000 1.146 70 P CA 1.149 64.171 63.100 -0.130 0.000 0.813 70 P CB 0.429 32.066 31.700 -0.104 0.000 0.778 71 E N -1.486 118.584 120.200 -0.217 0.000 2.268 71 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 71 E C 0.440 176.756 176.600 -0.472 0.000 0.995 71 E CA 0.634 56.837 56.400 -0.327 0.000 0.836 71 E CB -1.197 28.397 29.700 -0.177 0.000 0.763 71 E HN 0.224 nan 8.360 nan 0.000 0.491 72 T N 0.955 115.338 114.554 -0.285 0.000 2.934 72 T HA -0.013 4.337 4.350 -0.000 0.000 0.306 72 T C -0.349 174.151 174.700 -0.333 0.000 1.042 72 T CA 0.088 62.067 62.100 -0.202 0.000 1.145 72 T CB 0.155 68.996 68.868 -0.046 0.000 0.982 72 T HN 0.150 nan 8.240 nan 0.000 0.544 73 W N 2.373 123.589 121.300 -0.140 0.000 2.332 73 W HA 0.507 5.167 4.660 -0.000 0.000 0.306 73 W C -0.645 175.750 176.519 -0.208 0.000 1.149 73 W CA -0.831 56.322 57.345 -0.319 0.000 1.271 73 W CB 0.722 29.886 29.460 -0.494 0.000 1.243 73 W HN 0.295 nan 8.180 nan 0.000 0.459 74 V N 6.300 126.218 119.914 0.007 0.000 2.357 74 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 74 V C -0.027 176.064 176.094 -0.005 0.000 1.018 74 V CA -0.893 61.393 62.300 -0.023 0.000 0.841 74 V CB 0.985 32.772 31.823 -0.059 0.000 0.991 74 V HN 0.344 nan 8.190 nan 0.000 0.437 75 I N 6.101 126.659 120.570 -0.020 0.000 2.354 75 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 75 I C -0.252 175.773 176.117 -0.155 0.000 1.007 75 I CA -0.363 60.921 61.300 -0.026 0.000 1.167 75 I CB 1.360 39.370 38.000 0.017 0.000 1.320 75 I HN 0.371 nan 8.210 nan 0.000 0.458 76 L N 6.643 127.733 121.223 -0.221 0.000 2.380 76 L HA 0.297 4.637 4.340 -0.000 0.000 0.273 76 L C -0.506 176.098 176.870 -0.444 0.000 1.138 76 L CA -0.327 54.301 54.840 -0.353 0.000 0.832 76 L CB 1.026 42.828 42.059 -0.428 0.000 1.124 76 L HN 0.434 nan 8.230 nan 0.000 0.454 77 L N 3.910 124.898 121.223 -0.392 0.000 2.406 77 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 77 L C -0.463 176.232 176.870 -0.292 0.000 0.982 77 L CA 0.355 54.988 54.840 -0.345 0.000 0.843 77 L CB 1.756 43.620 42.059 -0.324 0.000 1.225 77 L HN 0.620 nan 8.230 nan 0.000 0.412 78 T N 3.363 117.747 114.554 -0.282 0.000 2.821 78 T HA 0.395 4.745 4.350 -0.000 0.000 0.306 78 T C 0.712 175.375 174.700 -0.061 0.000 1.313 78 T CA -0.533 61.459 62.100 -0.179 0.000 1.012 78 T CB 0.955 69.679 68.868 -0.240 0.000 1.298 78 T HN 0.533 nan 8.240 nan 0.000 0.502 79 L N 1.604 122.816 121.223 -0.017 0.000 2.313 79 L HA 0.317 4.657 4.340 -0.000 0.000 0.214 79 L C 0.766 177.672 176.870 0.060 0.000 1.119 79 L CA 0.433 55.289 54.840 0.027 0.000 0.809 79 L CB -0.124 41.947 42.059 0.020 0.000 0.933 79 L HN 0.475 nan 8.230 nan 0.000 0.449 80 L N 0.034 121.303 121.223 0.076 0.000 2.562 80 L HA -0.017 4.323 4.340 -0.000 0.000 0.271 80 L C 0.986 177.992 176.870 0.226 0.000 1.167 80 L CA 0.037 54.964 54.840 0.145 0.000 0.917 80 L CB 0.566 42.737 42.059 0.186 0.000 1.187 80 L HN 0.044 nan 8.230 nan 0.000 0.482 81 S N -0.243 115.553 115.700 0.161 0.000 2.540 81 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 81 S C 0.310 174.968 174.600 0.097 0.000 1.008 81 S CA -0.547 57.748 58.200 0.158 0.000 0.939 81 S CB 0.022 63.289 63.200 0.112 0.000 0.865 81 S HN 0.809 nan 8.310 nan 0.000 0.499 82 D N 1.885 122.330 120.400 0.074 0.000 2.399 82 D HA 0.025 4.664 4.640 -0.000 0.000 0.241 82 D C -0.052 176.245 176.300 -0.005 0.000 1.133 82 D CA -0.160 53.862 54.000 0.036 0.000 0.890 82 D CB 0.748 41.570 40.800 0.037 0.000 1.201 82 D HN -0.171 nan 8.370 nan 0.000 0.432 83 D N 1.399 121.791 120.400 -0.013 0.000 2.133 83 D HA -0.182 4.457 4.640 -0.000 0.000 0.195 83 D C 1.606 177.873 176.300 -0.055 0.000 0.997 83 D CA 1.395 55.372 54.000 -0.037 0.000 0.840 83 D CB 0.011 40.801 40.800 -0.017 0.000 0.947 83 D HN 0.495 nan 8.370 nan 0.000 0.452 84 E N 0.112 120.294 120.200 -0.030 0.000 2.118 84 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 84 E C 2.180 178.754 176.600 -0.043 0.000 0.992 84 E CA 0.801 57.183 56.400 -0.030 0.000 0.804 84 E CB -0.340 29.355 29.700 -0.007 0.000 0.741 84 E HN 0.092 nan 8.360 nan 0.000 0.458 85 S N -0.389 115.299 115.700 -0.020 0.000 2.414 85 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 85 S C 2.049 176.543 174.600 -0.176 0.000 1.022 85 S CA 0.627 58.854 58.200 0.046 0.000 0.958 85 S CB -0.027 63.284 63.200 0.185 0.000 0.797 85 S HN 0.055 nan 8.310 nan 0.000 0.493 86 V N 2.047 121.680 119.914 -0.468 0.000 2.358 86 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 86 V C 2.139 178.061 176.094 -0.287 0.000 1.047 86 V CA 1.406 63.158 62.300 -0.914 0.000 1.035 86 V CB -0.637 30.851 31.823 -0.558 0.000 0.658 86 V HN 0.396 nan 8.190 nan 0.000 0.452 87 L N -0.525 120.637 121.223 -0.101 0.000 2.131 87 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 87 L C 2.558 179.412 176.870 -0.026 0.000 1.092 87 L CA 1.642 56.489 54.840 0.012 0.000 0.759 87 L CB -0.486 41.560 42.059 -0.021 0.000 0.903 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 K N -0.468 119.848 120.400 -0.140 0.000 2.155 88 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 88 K C 2.132 178.545 176.600 -0.311 0.000 1.052 88 K CA 1.054 57.151 56.287 -0.316 0.000 0.948 88 K CB -0.352 31.801 32.500 -0.578 0.000 0.728 88 K HN 0.391 nan 8.250 nan 0.000 0.448 89 G N 0.837 109.605 108.800 -0.052 0.000 2.433 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 89 G C 1.211 176.122 174.900 0.018 0.000 1.186 89 G CA 0.561 45.771 45.100 0.184 0.000 0.779 89 G HN 0.121 nan 8.290 nan 0.000 0.543 90 F N 0.925 120.928 119.950 0.088 0.000 2.234 90 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 90 F C 2.525 178.334 175.800 0.016 0.000 1.087 90 F CA 1.252 59.288 58.000 0.060 0.000 1.340 90 F CB -0.225 38.795 39.000 0.032 0.000 1.031 90 F HN 0.232 nan 8.300 nan 0.000 0.500 91 E N 0.186 120.469 120.200 0.138 0.000 2.153 91 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 91 E C 2.147 178.763 176.600 0.027 0.000 0.988 91 E CA 0.920 57.348 56.400 0.047 0.000 0.811 91 E CB -0.114 29.568 29.700 -0.030 0.000 0.746 91 E HN 0.320 nan 8.360 nan 0.000 0.466 92 A N -0.290 122.544 122.820 0.023 0.000 2.206 92 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 92 A C 1.640 179.257 177.584 0.054 0.000 1.158 92 A CA 1.012 53.074 52.037 0.041 0.000 0.761 92 A CB -0.141 18.918 19.000 0.098 0.000 0.801 92 A HN 0.450 nan 8.150 nan 0.000 0.473 93 G N -2.303 106.541 108.800 0.074 0.000 2.148 93 G HA2 0.176 4.136 3.960 -0.000 0.000 0.203 93 G HA3 0.176 4.136 3.960 -0.000 0.000 0.203 93 G C 0.344 175.285 174.900 0.067 0.000 0.993 93 G CA 0.083 45.223 45.100 0.066 0.000 0.661 93 G HN 1.477 nan 8.290 nan 0.000 0.518 94 A N 0.171 123.029 122.820 0.064 0.000 2.462 94 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 94 A C 1.065 178.724 177.584 0.126 0.000 1.076 94 A CA 0.787 52.826 52.037 0.004 0.000 0.773 94 A CB 0.297 19.213 19.000 -0.139 0.000 1.010 94 A HN 0.251 nan 8.150 nan 0.000 0.493 95 D N -0.069 120.409 120.400 0.130 0.000 2.354 95 D HA 0.073 4.713 4.640 -0.000 0.000 0.209 95 D C -0.443 176.147 176.300 0.484 0.000 1.015 95 D CA 0.844 55.014 54.000 0.283 0.000 0.867 95 D CB 0.467 41.331 40.800 0.107 0.000 0.933 95 D HN 0.587 nan 8.370 nan 0.000 0.520 96 D N -1.130 119.437 120.400 0.278 0.000 2.648 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.244 96 D C -1.902 174.388 176.300 -0.015 0.000 1.244 96 D CA -0.580 53.593 54.000 0.288 0.000 0.772 96 D CB 1.552 42.570 40.800 0.364 0.000 1.379 96 D HN -0.166 nan 8.370 nan 0.000 0.428 97 Y N 1.591 121.828 120.300 -0.105 0.000 2.333 97 Y HA 0.509 5.059 4.550 -0.000 0.000 0.324 97 Y C -1.416 174.469 175.900 -0.025 0.000 1.033 97 Y CA -0.437 57.565 58.100 -0.164 0.000 1.224 97 Y CB 1.154 39.443 38.460 -0.285 0.000 1.120 97 Y HN 0.125 nan 8.280 nan 0.000 0.457 98 V N 4.694 124.511 119.914 -0.162 0.000 2.513 98 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 98 V C -0.034 176.000 176.094 -0.102 0.000 1.035 98 V CA -0.667 61.598 62.300 -0.058 0.000 0.889 98 V CB 2.021 33.780 31.823 -0.107 0.000 0.988 98 V HN 0.809 nan 8.190 nan 0.000 0.440 99 T N 1.669 116.255 114.554 0.053 0.000 2.928 99 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 99 T C -0.486 174.281 174.700 0.111 0.000 1.008 99 T CA -0.915 61.229 62.100 0.074 0.000 1.057 99 T CB 1.355 70.306 68.868 0.138 0.000 1.018 99 T HN 0.556 nan 8.240 nan 0.000 0.493 100 K N 2.247 122.708 120.400 0.103 0.000 2.138 100 K HA 0.480 4.800 4.320 -0.000 0.000 0.263 100 K C -2.282 174.364 176.600 0.077 0.000 0.965 100 K CA -1.988 54.385 56.287 0.144 0.000 0.868 100 K CB 0.991 33.564 32.500 0.121 0.000 1.083 100 K HN 0.557 nan 8.250 nan 0.000 0.443 101 P HA 0.092 nan 4.420 nan 0.000 0.275 101 P C -1.031 176.295 177.300 0.043 0.000 1.228 101 P CA -0.245 62.849 63.100 -0.011 0.000 0.786 101 P CB 0.372 32.027 31.700 -0.074 0.000 0.927 102 F N -0.525 119.416 119.950 -0.015 0.000 2.575 102 F HA 0.544 5.071 4.527 -0.000 0.000 0.330 102 F C -0.328 175.463 175.800 -0.015 0.000 1.056 102 F CA -1.553 56.438 58.000 -0.015 0.000 0.964 102 F CB 1.127 40.111 39.000 -0.025 0.000 1.258 102 F HN 0.264 nan 8.300 nan 0.000 0.484 103 N N 2.008 120.826 118.700 0.197 0.000 2.426 103 N HA 0.352 5.092 4.740 -0.000 0.000 0.257 103 N C -2.165 173.516 175.510 0.285 0.000 1.002 103 N CA -1.921 51.186 53.050 0.095 0.000 0.942 103 N CB 1.446 39.973 38.487 0.067 0.000 1.112 103 N HN 0.310 nan 8.380 nan 0.000 0.499 104 P HA -0.169 nan 4.420 nan 0.000 0.218 104 P C 0.529 177.922 177.300 0.155 0.000 1.148 104 P CA 1.073 64.360 63.100 0.312 0.000 0.822 104 P CB 0.274 32.075 31.700 0.168 0.000 0.784 105 E N -0.608 119.645 120.200 0.088 0.000 2.106 105 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 105 E C 2.129 178.748 176.600 0.032 0.000 0.984 105 E CA 0.902 57.328 56.400 0.044 0.000 0.806 105 E CB -0.816 28.898 29.700 0.024 0.000 0.750 105 E HN 0.366 nan 8.360 nan 0.000 0.458 106 I N 0.544 121.145 120.570 0.052 0.000 2.353 106 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 106 I C 2.369 178.484 176.117 -0.004 0.000 1.119 106 I CA 0.377 61.690 61.300 0.023 0.000 1.417 106 I CB -0.102 37.924 38.000 0.044 0.000 1.078 106 I HN 0.057 nan 8.210 nan 0.000 0.421 107 L N 0.616 121.854 121.223 0.026 0.000 2.093 107 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 107 L C 2.243 179.073 176.870 -0.066 0.000 1.085 107 L CA 1.600 56.403 54.840 -0.062 0.000 0.755 107 L CB -0.501 41.470 42.059 -0.147 0.000 0.904 107 L HN 0.147 nan 8.230 nan 0.000 0.435 108 L N -0.104 121.105 121.223 -0.023 0.000 2.017 108 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 108 L C 2.530 179.358 176.870 -0.071 0.000 1.073 108 L CA 2.180 57.002 54.840 -0.030 0.000 0.745 108 L CB -1.106 40.953 42.059 -0.000 0.000 0.894 108 L HN 0.265 nan 8.230 nan 0.000 0.432 109 A N -0.371 122.404 122.820 -0.074 0.000 1.908 109 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 109 A C 2.415 179.881 177.584 -0.197 0.000 1.181 109 A CA 2.000 53.970 52.037 -0.112 0.000 0.627 109 A CB -0.612 18.335 19.000 -0.088 0.000 0.818 109 A HN 0.537 nan 8.150 nan 0.000 0.445 110 R N -0.800 119.572 120.500 -0.213 0.000 2.081 110 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 110 R C 2.070 178.097 176.300 -0.456 0.000 1.131 110 R CA 1.518 57.401 56.100 -0.362 0.000 0.960 110 R CB -0.619 29.528 30.300 -0.255 0.000 0.856 110 R HN 0.407 nan 8.270 nan 0.000 0.436 111 V N 1.599 121.374 119.914 -0.232 0.000 2.295 111 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 111 V C 2.280 178.243 176.094 -0.218 0.000 1.049 111 V CA 1.641 63.853 62.300 -0.146 0.000 1.024 111 V CB -0.431 31.356 31.823 -0.060 0.000 0.648 111 V HN 0.287 nan 8.190 nan 0.000 0.447 112 K N 0.652 120.935 120.400 -0.194 0.000 2.074 112 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 112 K C 2.248 178.699 176.600 -0.250 0.000 1.048 112 K CA 2.125 58.304 56.287 -0.179 0.000 0.926 112 K CB -0.360 32.069 32.500 -0.118 0.000 0.713 112 K HN 0.565 nan 8.250 nan 0.000 0.444 113 R N 0.011 120.307 120.500 -0.341 0.000 2.189 113 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 113 R C 1.838 177.862 176.300 -0.459 0.000 1.092 113 R CA 1.335 57.205 56.100 -0.383 0.000 0.989 113 R CB -0.757 29.282 30.300 -0.434 0.000 0.876 113 R HN 0.038 nan 8.270 nan 0.000 0.457 114 F N 0.796 120.387 119.950 -0.598 0.000 2.179 114 F HA 0.231 4.757 4.527 -0.000 0.000 0.292 114 F C 1.950 177.265 175.800 -0.808 0.000 1.089 114 F CA 0.101 57.434 58.000 -1.112 0.000 1.295 114 F CB -0.636 37.443 39.000 -1.536 0.000 1.041 114 F HN -0.096 nan 8.300 nan 0.000 0.487 115 L N -0.135 120.826 121.223 -0.437 0.000 2.127 115 L HA -0.219 4.120 4.340 -0.000 0.000 0.211 115 L C 1.960 178.586 176.870 -0.407 0.000 1.089 115 L CA 1.377 55.845 54.840 -0.619 0.000 0.757 115 L CB -0.670 40.930 42.059 -0.764 0.000 0.899 115 L HN 0.194 nan 8.230 nan 0.000 0.434 116 E N -0.546 119.520 120.200 -0.223 0.000 2.472 116 E HA -0.060 4.289 4.350 -0.000 0.000 0.200 116 E C 0.741 177.327 176.600 -0.023 0.000 1.046 116 E CA 0.191 56.541 56.400 -0.084 0.000 0.871 116 E CB 0.222 29.877 29.700 -0.075 0.000 0.806 116 E HN 0.340 nan 8.360 nan 0.000 0.533 117 R N 0.000 120.490 120.500 -0.017 0.000 2.786 117 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 117 R CA 0.000 56.178 56.100 0.130 0.000 0.921 117 R CB 0.000 30.464 30.300 0.273 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535