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 3i8g_1_V DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRGH GKE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.774 174.600 0.290 0.000 1.055 4 S CA 0.000 58.287 58.200 0.145 0.000 1.107 4 S CB 0.000 63.252 63.200 0.086 0.000 0.593 5 L N 1.439 122.823 121.223 0.269 0.000 2.358 5 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 5 L C -0.464 176.408 176.870 0.003 0.000 1.032 5 L CA -0.347 54.587 54.840 0.157 0.000 0.805 5 L CB 1.470 43.492 42.059 -0.061 0.000 1.253 5 L HN 0.963 nan 8.230 nan 0.000 0.452 6 K N 1.608 121.953 120.400 -0.092 0.000 3.003 6 K HA 0.245 4.565 4.320 -0.000 0.000 0.213 6 K C -0.601 175.931 176.600 -0.113 0.000 1.785 6 K CA 0.117 56.364 56.287 -0.067 0.000 1.275 6 K CB 0.138 32.626 32.500 -0.019 0.000 2.112 6 K HN 0.328 nan 8.250 nan 0.000 0.542 7 K N 1.752 122.070 120.400 -0.136 0.000 2.347 7 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 7 K C -0.291 176.177 176.600 -0.220 0.000 1.052 7 K CA -0.094 56.112 56.287 -0.134 0.000 0.946 7 K CB 1.205 33.661 32.500 -0.073 0.000 1.220 7 K HN 0.517 nan 8.250 nan 0.000 0.450 8 G N 2.521 111.193 108.800 -0.213 0.000 2.417 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.291 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.291 8 G C 0.458 175.133 174.900 -0.375 0.000 1.094 8 G CA -0.211 44.751 45.100 -0.230 0.000 1.146 8 G HN 0.445 nan 8.290 nan 0.000 0.519 9 V N -1.159 118.527 119.914 -0.379 0.000 2.024 9 V HA -0.329 3.791 4.120 -0.000 0.000 0.181 9 V C 1.640 177.325 176.094 -0.683 0.000 1.236 9 V CA 2.710 64.769 62.300 -0.402 0.000 2.022 9 V CB -0.618 31.115 31.823 -0.150 0.000 1.043 9 V HN 1.257 nan 8.190 nan 0.000 0.356 10 F N -2.901 117.049 119.950 -0.001 0.000 3.146 10 F HA 0.341 4.868 4.527 0.000 0.000 0.395 10 F C 0.380 176.180 175.800 0.000 0.000 1.103 10 F CA 0.295 58.296 58.000 0.003 0.000 0.950 10 F CB 0.097 39.102 39.000 0.008 0.000 1.495 10 F HN 0.312 nan 8.300 nan 0.000 0.521 11 V N 1.918 121.918 119.914 0.142 0.000 3.061 11 V HA 0.029 4.149 4.120 -0.000 0.000 0.306 11 V C 0.275 176.392 176.094 0.039 0.000 1.118 11 V CA 0.408 62.753 62.300 0.074 0.000 1.231 11 V CB 0.491 32.332 31.823 0.031 0.000 0.956 11 V HN 0.062 nan 8.190 nan 0.000 0.499 12 D N 3.333 123.726 120.400 -0.012 0.000 2.329 12 D HA 0.263 4.903 4.640 -0.000 0.000 0.246 12 D C 0.688 176.911 176.300 -0.128 0.000 1.111 12 D CA -0.229 53.722 54.000 -0.083 0.000 0.941 12 D CB 1.177 41.869 40.800 -0.180 0.000 1.169 12 D HN 0.662 nan 8.370 nan 0.000 0.441 13 D N -0.577 119.749 120.400 -0.124 0.000 2.144 13 D HA -0.126 4.514 4.640 -0.000 0.000 0.207 13 D C 1.786 178.044 176.300 -0.070 0.000 0.970 13 D CA 0.755 54.715 54.000 -0.066 0.000 0.853 13 D CB -0.254 40.550 40.800 0.007 0.000 1.007 13 D HN 0.615 nan 8.370 nan 0.000 0.469 14 H N 0.968 120.067 119.070 0.048 0.000 2.518 14 H HA -0.051 4.505 4.556 0.000 0.000 0.292 14 H C 2.050 177.412 175.328 0.056 0.000 1.068 14 H CA 0.329 56.406 56.048 0.049 0.000 1.275 14 H CB -0.133 29.661 29.762 0.053 0.000 1.375 14 H HN 0.099 nan 8.280 nan 0.000 0.563 15 L N 0.875 121.961 121.223 -0.228 0.000 2.034 15 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 15 L C 2.294 179.166 176.870 0.003 0.000 1.074 15 L CA 0.946 55.753 54.840 -0.055 0.000 0.748 15 L CB -0.752 41.229 42.059 -0.129 0.000 0.905 15 L HN 0.231 nan 8.230 nan 0.000 0.439 16 L N 0.783 121.992 121.223 -0.023 0.000 2.043 16 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 16 L C 2.597 179.482 176.870 0.025 0.000 1.075 16 L CA 1.809 56.652 54.840 0.005 0.000 0.752 16 L CB -0.917 41.139 42.059 -0.006 0.000 0.891 16 L HN 0.400 nan 8.230 nan 0.000 0.432 17 E N -0.038 120.181 120.200 0.032 0.000 2.045 17 E HA -0.373 3.977 4.350 -0.000 0.000 0.212 17 E C 2.243 178.871 176.600 0.046 0.000 1.039 17 E CA 2.045 58.473 56.400 0.046 0.000 0.860 17 E CB -0.073 29.670 29.700 0.072 0.000 0.776 17 E HN 0.208 nan 8.360 nan 0.000 0.467 18 K N 0.088 120.524 120.400 0.061 0.000 2.113 18 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 18 K C 1.963 178.583 176.600 0.033 0.000 1.047 18 K CA 1.405 57.721 56.287 0.049 0.000 0.928 18 K CB -0.513 32.029 32.500 0.070 0.000 0.716 18 K HN 0.124 nan 8.250 nan 0.000 0.446 19 V N 0.495 120.437 119.914 0.048 0.000 2.237 19 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 19 V C 2.290 178.427 176.094 0.072 0.000 1.046 19 V CA 1.589 63.932 62.300 0.072 0.000 1.007 19 V CB -0.416 31.450 31.823 0.070 0.000 0.638 19 V HN 0.334 nan 8.190 nan 0.000 0.445 20 L N 0.709 121.961 121.223 0.048 0.000 1.994 20 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 20 L C 2.735 179.624 176.870 0.032 0.000 1.071 20 L CA 2.424 57.289 54.840 0.042 0.000 0.745 20 L CB -1.378 40.697 42.059 0.027 0.000 0.892 20 L HN 0.631 nan 8.230 nan 0.000 0.431 21 E N -0.918 119.295 120.200 0.021 0.000 2.455 21 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 21 E C 1.712 178.310 176.600 -0.003 0.000 1.045 21 E CA 0.482 56.888 56.400 0.010 0.000 0.872 21 E CB -0.231 29.474 29.700 0.009 0.000 0.792 21 E HN 0.300 nan 8.360 nan 0.000 0.542 22 L N 1.677 122.895 121.223 -0.009 0.000 2.592 22 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 22 L C 1.559 178.416 176.870 -0.021 0.000 1.127 22 L CA 0.805 55.610 54.840 -0.059 0.000 0.884 22 L CB -0.538 41.428 42.059 -0.155 0.000 1.065 22 L HN 0.242 nan 8.230 nan 0.000 0.457 23 N N 0.876 119.597 118.700 0.035 0.000 2.402 23 N HA -0.042 4.698 4.740 -0.000 0.000 0.174 23 N C 1.074 176.602 175.510 0.030 0.000 1.027 23 N CA 0.759 53.844 53.050 0.059 0.000 0.891 23 N CB -0.049 38.475 38.487 0.061 0.000 1.016 23 N HN 0.062 nan 8.380 nan 0.000 0.439 24 A N 1.165 123.995 122.820 0.015 0.000 2.802 24 A HA -0.034 4.286 4.320 -0.000 0.000 0.291 24 A C 0.419 178.008 177.584 0.008 0.000 1.609 24 A CA 0.923 52.966 52.037 0.009 0.000 1.132 24 A CB -1.451 17.551 19.000 0.003 0.000 0.930 24 A HN 0.569 nan 8.150 nan 0.000 0.583 25 K N -0.507 119.901 120.400 0.012 0.000 3.547 25 K HA -0.171 4.149 4.320 -0.000 0.000 0.309 25 K C 0.675 177.285 176.600 0.016 0.000 1.324 25 K CA 1.312 57.606 56.287 0.012 0.000 0.988 25 K CB -2.166 30.338 32.500 0.007 0.000 1.261 25 K HN 2.526 nan 8.250 nan 0.000 0.444 26 G N 0.821 109.633 108.800 0.020 0.000 3.421 26 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.656 26 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.656 26 G C -0.468 174.433 174.900 0.001 0.000 1.007 26 G CA 0.119 45.235 45.100 0.027 0.000 0.811 26 G HN 0.113 nan 8.290 nan 0.000 0.433 27 E N 1.222 121.404 120.200 -0.031 0.000 2.754 27 E HA 0.687 5.037 4.350 -0.000 0.000 0.224 27 E C 0.988 177.549 176.600 -0.065 0.000 0.851 27 E CA -0.823 55.551 56.400 -0.044 0.000 1.047 27 E CB 0.424 30.093 29.700 -0.052 0.000 1.584 27 E HN 0.424 nan 8.360 nan 0.000 0.429 28 K N 1.121 121.483 120.400 -0.064 0.000 2.143 28 K HA 0.236 4.556 4.320 -0.000 0.000 0.239 28 K C 0.325 176.855 176.600 -0.116 0.000 1.048 28 K CA -0.091 56.160 56.287 -0.061 0.000 0.867 28 K CB 0.146 32.621 32.500 -0.042 0.000 1.088 28 K HN 0.526 nan 8.250 nan 0.000 0.510 29 R N 0.078 120.528 120.500 -0.083 0.000 2.807 29 R HA 0.619 4.959 4.340 -0.000 0.000 0.276 29 R C -1.156 175.110 176.300 -0.057 0.000 0.979 29 R CA -0.803 55.233 56.100 -0.105 0.000 0.928 29 R CB 1.315 31.596 30.300 -0.032 0.000 1.191 29 R HN 0.408 nan 8.270 nan 0.000 0.471 30 L N 3.332 124.520 121.223 -0.060 0.000 5.542 30 L HA 0.228 4.568 4.340 -0.000 0.000 0.238 30 L C -2.101 174.734 176.870 -0.058 0.000 1.193 30 L CA -0.192 54.620 54.840 -0.047 0.000 0.868 30 L CB 0.461 42.495 42.059 -0.042 0.000 1.555 30 L HN 0.983 nan 8.230 nan 0.000 0.335 31 I N 4.589 125.122 120.570 -0.062 0.000 2.610 31 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 31 I C -0.804 175.231 176.117 -0.135 0.000 1.163 31 I CA -0.547 60.713 61.300 -0.065 0.000 1.044 31 I CB 1.691 39.680 38.000 -0.018 0.000 1.251 31 I HN 0.653 nan 8.210 nan 0.000 0.424 32 K N 6.207 126.474 120.400 -0.222 0.000 2.357 32 K HA 0.280 4.600 4.320 -0.000 0.000 0.251 32 K C -0.050 176.306 176.600 -0.408 0.000 1.069 32 K CA -0.376 55.584 56.287 -0.546 0.000 0.994 32 K CB 1.389 33.350 32.500 -0.897 0.000 1.411 32 K HN 0.611 nan 8.250 nan 0.000 0.450 33 T N 0.075 114.513 114.554 -0.193 0.000 2.793 33 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 33 T C 0.173 174.899 174.700 0.044 0.000 1.038 33 T CA -0.180 61.971 62.100 0.086 0.000 0.948 33 T CB 0.520 69.480 68.868 0.153 0.000 1.231 33 T HN 0.721 nan 8.240 nan 0.000 0.538 34 W N -0.316 121.127 121.300 0.238 0.000 1.904 34 W HA 0.189 4.849 4.660 0.000 0.000 0.179 34 W C 0.237 176.881 176.519 0.208 0.000 0.832 34 W CA -0.098 57.391 57.345 0.241 0.000 0.958 34 W CB -0.428 29.123 29.460 0.151 0.000 0.765 34 W HN 0.731 nan 8.180 nan 0.000 0.616 35 S N 2.432 118.388 115.700 0.426 0.000 2.415 35 S HA 0.315 4.785 4.470 -0.000 0.000 0.313 35 S C 0.921 175.639 174.600 0.198 0.000 1.067 35 S CA -0.553 57.823 58.200 0.292 0.000 1.099 35 S CB 1.062 64.444 63.200 0.304 0.000 0.991 35 S HN 0.288 nan 8.310 nan 0.000 0.491 36 R N 3.098 123.697 120.500 0.165 0.000 2.189 36 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 36 R C 1.224 177.587 176.300 0.106 0.000 1.012 36 R CA 0.055 56.233 56.100 0.129 0.000 1.015 36 R CB -0.404 29.968 30.300 0.120 0.000 0.938 36 R HN 0.502 nan 8.270 nan 0.000 0.472 37 R N 2.169 122.726 120.500 0.094 0.000 2.185 37 R HA -0.106 4.234 4.340 -0.000 0.000 0.247 37 R C 0.986 177.333 176.300 0.078 0.000 1.159 37 R CA 1.345 57.487 56.100 0.070 0.000 0.988 37 R CB -0.782 29.550 30.300 0.053 0.000 0.871 37 R HN 0.386 nan 8.270 nan 0.000 0.458 38 S N 0.758 116.503 115.700 0.075 0.000 2.558 38 S HA 0.006 4.476 4.470 -0.000 0.000 0.293 38 S C 0.420 175.067 174.600 0.078 0.000 1.292 38 S CA -0.398 57.840 58.200 0.063 0.000 1.063 38 S CB 0.730 63.946 63.200 0.026 0.000 0.831 38 S HN 0.206 nan 8.310 nan 0.000 0.499 39 T N 2.352 116.954 114.554 0.079 0.000 2.773 39 T HA 0.368 4.718 4.350 -0.000 0.000 0.337 39 T C 0.293 175.023 174.700 0.050 0.000 1.086 39 T CA -0.516 61.631 62.100 0.078 0.000 0.998 39 T CB 0.054 68.964 68.868 0.069 0.000 1.281 39 T HN 0.737 nan 8.240 nan 0.000 0.525 40 I N 1.337 121.928 120.570 0.034 0.000 2.476 40 I HA 0.368 4.538 4.170 -0.000 0.000 0.281 40 I C -0.766 175.330 176.117 -0.035 0.000 1.040 40 I CA -0.704 60.594 61.300 -0.002 0.000 1.094 40 I CB 0.712 38.713 38.000 0.002 0.000 1.219 40 I HN 0.346 nan 8.210 nan 0.000 0.450 41 V N 8.229 128.115 119.914 -0.047 0.000 3.170 41 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 41 V C -1.750 174.285 176.094 -0.097 0.000 1.071 41 V CA -1.120 61.144 62.300 -0.061 0.000 1.063 41 V CB 0.520 32.314 31.823 -0.047 0.000 1.123 41 V HN 0.529 nan 8.190 nan 0.000 0.464 42 P HA -0.016 nan 4.420 nan 0.000 0.231 42 P C 1.007 178.204 177.300 -0.171 0.000 1.257 42 P CA 0.915 63.939 63.100 -0.127 0.000 0.656 42 P CB 0.222 31.869 31.700 -0.090 0.000 0.993 43 E N -0.078 120.037 120.200 -0.142 0.000 3.805 43 E HA -0.321 4.029 4.350 -0.000 0.000 0.265 43 E C 1.582 178.005 176.600 -0.296 0.000 1.259 43 E CA 3.282 59.608 56.400 -0.124 0.000 1.978 43 E CB -2.236 27.441 29.700 -0.038 0.000 1.780 43 E HN 0.436 nan 8.360 nan 0.000 0.278 44 M N 0.505 119.994 119.600 -0.186 0.000 2.629 44 M HA 0.100 4.580 4.480 -0.000 0.000 0.257 44 M C 1.021 177.031 176.300 -0.483 0.000 1.071 44 M CA 1.122 56.318 55.300 -0.173 0.000 1.077 44 M CB -1.047 31.559 32.600 0.010 0.000 1.423 44 M HN 0.146 nan 8.290 nan 0.000 0.508 45 V N -0.961 118.676 119.914 -0.462 0.000 3.376 45 V HA 0.623 4.743 4.120 -0.000 0.000 0.303 45 V C 1.389 177.158 176.094 -0.541 0.000 1.100 45 V CA -0.402 61.653 62.300 -0.408 0.000 1.126 45 V CB -0.415 31.238 31.823 -0.283 0.000 1.085 45 V HN 0.763 nan 8.190 nan 0.000 0.480 46 G N 0.487 109.026 108.800 -0.435 0.000 2.379 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.297 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.297 46 G C 0.356 175.168 174.900 -0.146 0.000 1.004 46 G CA 1.094 45.975 45.100 -0.365 0.000 0.921 46 G HN 1.134 nan 8.290 nan 0.000 0.511 47 H N -0.690 118.267 119.070 -0.188 0.000 2.373 47 H HA 0.231 4.787 4.556 -0.000 0.000 0.290 47 H C 1.762 177.065 175.328 -0.042 0.000 0.989 47 H CA 2.316 58.315 56.048 -0.082 0.000 1.250 47 H CB 0.373 30.094 29.762 -0.068 0.000 1.477 47 H HN 1.217 nan 8.280 nan 0.000 0.551 48 T N -1.057 113.526 114.554 0.049 0.000 3.898 48 T HA -0.083 4.267 4.350 -0.000 0.000 0.379 48 T C -0.358 174.365 174.700 0.038 0.000 0.760 48 T CA -0.158 61.977 62.100 0.058 0.000 2.054 48 T CB -2.593 66.363 68.868 0.146 0.000 1.796 48 T HN 0.022 nan 8.240 nan 0.000 0.877 49 I N 1.012 121.589 120.570 0.011 0.000 3.269 49 I HA 0.668 4.838 4.170 -0.000 0.000 0.287 49 I C 1.240 177.362 176.117 0.007 0.000 1.152 49 I CA 0.202 61.507 61.300 0.007 0.000 1.263 49 I CB 0.463 38.468 38.000 0.009 0.000 1.439 49 I HN 0.968 nan 8.210 nan 0.000 0.637 50 A N 2.677 125.489 122.820 -0.014 0.000 2.763 50 A HA 0.585 4.905 4.320 -0.000 0.000 0.325 50 A C -0.861 176.747 177.584 0.041 0.000 1.209 50 A CA -0.520 51.515 52.037 -0.003 0.000 0.764 50 A CB 0.030 18.983 19.000 -0.077 0.000 1.120 50 A HN 0.368 nan 8.150 nan 0.000 0.463 51 V N 3.288 123.249 119.914 0.079 0.000 2.403 51 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 51 V C 0.318 176.483 176.094 0.118 0.000 1.034 51 V CA -0.046 62.316 62.300 0.103 0.000 1.036 51 V CB -0.672 31.213 31.823 0.104 0.000 1.032 51 V HN 0.693 nan 8.190 nan 0.000 0.478 52 Y N 6.267 126.529 120.300 -0.063 0.000 2.712 52 Y HA 0.030 4.580 4.550 -0.000 0.000 0.333 52 Y C 1.378 177.209 175.900 -0.115 0.000 1.225 52 Y CA -0.281 57.656 58.100 -0.272 0.000 1.499 52 Y CB 0.610 38.653 38.460 -0.694 0.000 1.288 52 Y HN 0.822 nan 8.280 nan 0.000 0.575 53 N N 2.154 120.526 118.700 -0.546 0.000 2.236 53 N HA 0.242 4.982 4.740 -0.000 0.000 0.196 53 N C 0.980 176.151 175.510 -0.565 0.000 1.114 53 N CA 0.504 53.311 53.050 -0.406 0.000 0.859 53 N CB 0.827 39.167 38.487 -0.245 0.000 0.982 53 N HN 0.875 nan 8.380 nan 0.000 0.493 54 G N -0.055 107.992 108.800 -1.256 0.000 2.316 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.203 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.203 54 G C 0.702 175.194 174.900 -0.679 0.000 0.999 54 G CA 0.259 44.898 45.100 -0.767 0.000 0.649 54 G HN 0.442 nan 8.290 nan 0.000 0.489 55 K N 0.163 120.109 120.400 -0.757 0.000 2.550 55 K HA 0.275 4.595 4.320 -0.000 0.000 0.205 55 K C 0.412 177.013 176.600 0.003 0.000 1.429 55 K CA 0.904 57.075 56.287 -0.193 0.000 0.997 55 K CB 0.448 32.881 32.500 -0.111 0.000 1.328 55 K HN 0.571 nan 8.250 nan 0.000 0.546 56 Q N 0.157 119.847 119.800 -0.183 0.000 2.320 56 Q HA 0.245 4.585 4.340 -0.000 0.000 0.272 56 Q C -1.462 174.555 176.000 0.027 0.000 1.023 56 Q CA -0.935 54.897 55.803 0.049 0.000 0.855 56 Q CB 0.945 29.701 28.738 0.031 0.000 1.367 56 Q HN 0.035 nan 8.270 nan 0.000 0.406 57 H N 2.026 121.214 119.070 0.198 0.000 3.145 57 H HA 0.123 4.679 4.556 0.000 0.000 0.263 57 H C 0.186 175.522 175.328 0.013 0.000 1.057 57 H CA 0.307 56.389 56.048 0.056 0.000 1.477 57 H CB 0.537 30.254 29.762 -0.075 0.000 1.529 57 H HN 0.502 nan 8.280 nan 0.000 0.508 58 V N 3.911 123.890 119.914 0.109 0.000 2.427 58 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 58 V C -2.201 173.940 176.094 0.077 0.000 1.046 58 V CA -2.024 60.320 62.300 0.073 0.000 0.970 58 V CB 1.041 32.893 31.823 0.049 0.000 1.001 58 V HN 0.456 nan 8.190 nan 0.000 0.476 59 P HA 0.122 nan 4.420 nan 0.000 0.269 59 P C -0.482 176.863 177.300 0.075 0.000 1.252 59 P CA 0.361 63.496 63.100 0.059 0.000 0.780 59 P CB 1.412 33.142 31.700 0.050 0.000 0.829 60 V N 6.828 126.786 119.914 0.074 0.000 2.350 60 V HA 0.263 4.383 4.120 -0.000 0.000 0.285 60 V C -0.517 175.621 176.094 0.073 0.000 1.014 60 V CA -1.056 61.293 62.300 0.082 0.000 0.831 60 V CB 0.510 32.379 31.823 0.076 0.000 1.000 60 V HN 0.401 nan 8.190 nan 0.000 0.433 61 Y N 6.871 127.153 120.300 -0.029 0.000 2.385 61 Y HA 0.524 5.074 4.550 -0.000 0.000 0.346 61 Y C -0.222 175.617 175.900 -0.102 0.000 1.270 61 Y CA -0.191 57.884 58.100 -0.041 0.000 1.472 61 Y CB 1.236 39.679 38.460 -0.028 0.000 1.354 61 Y HN 0.675 nan 8.280 nan 0.000 0.611 62 I N 3.419 123.459 120.570 -0.882 0.000 2.499 62 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 62 I C -1.080 174.573 176.117 -0.772 0.000 1.048 62 I CA -0.080 60.816 61.300 -0.673 0.000 1.062 62 I CB 1.737 39.476 38.000 -0.436 0.000 1.238 62 I HN 0.693 nan 8.210 nan 0.000 0.426 63 T N 4.651 118.950 114.554 -0.425 0.000 2.885 63 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 63 T C 1.073 175.684 174.700 -0.149 0.000 1.019 63 T CA 0.144 62.112 62.100 -0.220 0.000 1.010 63 T CB 1.097 69.952 68.868 -0.022 0.000 1.022 63 T HN 0.787 nan 8.240 nan 0.000 0.466 64 E N 3.333 123.473 120.200 -0.100 0.000 2.136 64 E HA -0.360 3.990 4.350 -0.000 0.000 0.208 64 E C 1.242 177.823 176.600 -0.031 0.000 1.035 64 E CA 2.352 58.712 56.400 -0.068 0.000 0.838 64 E CB -0.512 29.164 29.700 -0.041 0.000 0.748 64 E HN 0.697 nan 8.360 nan 0.000 0.459 65 N N 0.888 119.592 118.700 0.007 0.000 2.149 65 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 65 N C 1.724 177.313 175.510 0.131 0.000 1.019 65 N CA 1.909 54.998 53.050 0.065 0.000 0.857 65 N CB -0.304 38.243 38.487 0.099 0.000 0.997 65 N HN 0.279 nan 8.380 nan 0.000 0.426 66 M N 0.149 119.808 119.600 0.098 0.000 2.623 66 M HA -0.095 4.385 4.480 -0.000 0.000 0.258 66 M C 1.284 177.668 176.300 0.140 0.000 1.067 66 M CA 0.400 55.807 55.300 0.177 0.000 1.068 66 M CB -0.342 32.088 32.600 -0.283 0.000 1.409 66 M HN 0.017 nan 8.290 nan 0.000 0.504 67 V N 0.877 120.802 119.914 0.020 0.000 2.220 67 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 67 V C 2.260 178.321 176.094 -0.055 0.000 1.056 67 V CA 2.374 64.657 62.300 -0.028 0.000 1.016 67 V CB -1.471 30.323 31.823 -0.049 0.000 0.639 67 V HN 0.640 nan 8.190 nan 0.000 0.446 68 G N -0.017 108.675 108.800 -0.181 0.000 3.135 68 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.208 68 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.208 68 G C 0.306 174.976 174.900 -0.383 0.000 1.212 68 G CA 0.077 45.014 45.100 -0.271 0.000 0.928 68 G HN 0.627 nan 8.290 nan 0.000 0.500 69 H N 0.114 119.260 119.070 0.127 0.000 2.667 69 H HA 0.305 4.861 4.556 -0.000 0.000 0.353 69 H C 0.065 175.522 175.328 0.215 0.000 1.072 69 H CA -0.913 55.251 56.048 0.194 0.000 1.214 69 H CB 1.839 31.816 29.762 0.359 0.000 1.600 69 H HN -0.049 nan 8.280 nan 0.000 0.527 70 K N 1.637 122.207 120.400 0.282 0.000 2.343 70 K HA 0.089 4.409 4.320 -0.000 0.000 0.250 70 K C 1.588 178.367 176.600 0.298 0.000 1.087 70 K CA -0.387 56.028 56.287 0.214 0.000 0.853 70 K CB 0.669 33.256 32.500 0.145 0.000 1.133 70 K HN 0.454 nan 8.250 nan 0.000 0.509 71 L N 0.025 121.380 121.223 0.220 0.000 2.121 71 L HA 0.011 4.351 4.340 -0.000 0.000 0.200 71 L C 2.317 179.345 176.870 0.263 0.000 1.077 71 L CA 1.314 56.305 54.840 0.251 0.000 0.766 71 L CB -0.885 41.262 42.059 0.148 0.000 0.931 71 L HN 0.862 nan 8.230 nan 0.000 0.452 72 G N -0.257 108.634 108.800 0.150 0.000 2.581 72 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.223 72 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.223 72 G C 1.298 176.214 174.900 0.028 0.000 1.094 72 G CA 0.844 45.996 45.100 0.087 0.000 0.736 72 G HN 0.440 nan 8.290 nan 0.000 0.588 73 E N -0.859 119.341 120.200 0.000 0.000 2.338 73 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 73 E C 1.007 177.277 176.600 -0.551 0.000 1.007 73 E CA 0.388 56.618 56.400 -0.283 0.000 0.849 73 E CB -0.078 29.380 29.700 -0.403 0.000 0.774 73 E HN 0.660 nan 8.360 nan 0.000 0.506 74 F N -0.790 119.159 119.950 -0.002 0.000 2.682 74 F HA 0.311 4.838 4.527 -0.000 0.000 0.308 74 F C 0.588 176.391 175.800 0.004 0.000 1.093 74 F CA -0.347 57.652 58.000 -0.001 0.000 1.244 74 F CB 1.061 40.067 39.000 0.009 0.000 1.052 74 F HN -0.185 nan 8.300 nan 0.000 0.573 75 A N 2.254 125.139 122.820 0.107 0.000 2.786 75 A HA 0.457 4.777 4.320 -0.000 0.000 0.346 75 A C -2.538 175.046 177.584 -0.001 0.000 1.265 75 A CA -1.328 50.744 52.037 0.058 0.000 0.858 75 A CB -0.479 18.555 19.000 0.058 0.000 1.118 75 A HN -0.093 nan 8.150 nan 0.000 0.482 76 P HA 0.081 nan 4.420 nan 0.000 0.273 76 P C 0.778 178.059 177.300 -0.033 0.000 1.428 76 P CA 0.192 63.274 63.100 -0.030 0.000 0.995 76 P CB 0.702 32.387 31.700 -0.025 0.000 1.286 77 T N 1.439 115.964 114.554 -0.049 0.000 3.148 77 T HA -0.056 4.294 4.350 -0.000 0.000 0.253 77 T C 1.659 176.333 174.700 -0.043 0.000 1.134 77 T CA -0.115 61.945 62.100 -0.067 0.000 1.051 77 T CB -0.328 68.484 68.868 -0.093 0.000 0.959 77 T HN 0.298 nan 8.240 nan 0.000 0.525 78 R N 2.170 122.655 120.500 -0.025 0.000 2.122 78 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 78 R C 1.044 177.357 176.300 0.022 0.000 1.129 78 R CA 1.787 57.884 56.100 -0.005 0.000 0.925 78 R CB -2.411 27.891 30.300 0.004 0.000 0.850 78 R HN 0.723 nan 8.270 nan 0.000 0.431 79 T N -2.247 112.329 114.554 0.038 0.000 2.553 79 T HA -0.224 4.126 4.350 -0.000 0.000 0.502 79 T C -0.310 174.453 174.700 0.105 0.000 0.809 79 T CA 1.062 63.189 62.100 0.045 0.000 2.657 79 T CB -1.804 67.070 68.868 0.010 0.000 1.692 79 T HN 0.709 nan 8.240 nan 0.000 0.515 80 Y N 3.971 124.261 120.300 -0.018 0.000 2.886 80 Y HA 0.426 4.976 4.550 -0.000 0.000 0.244 80 Y C 1.931 177.840 175.900 0.014 0.000 1.017 80 Y CA 1.351 59.445 58.100 -0.010 0.000 1.389 80 Y CB -0.162 38.295 38.460 -0.005 0.000 1.477 80 Y HN 0.956 nan 8.280 nan 0.000 0.466 81 R N 0.138 120.308 120.500 -0.549 0.000 1.190 81 R HA -0.116 4.224 4.340 -0.000 0.000 0.010 81 R C 0.189 175.896 176.300 -0.989 0.000 0.961 81 R CA 2.041 57.797 56.100 -0.573 0.000 1.986 81 R CB -1.953 28.155 30.300 -0.320 0.000 0.118 81 R HN 1.310 nan 8.270 nan 0.000 0.732 82 G N 0.316 108.463 108.800 -1.089 0.000 2.823 82 G HA2 0.154 4.114 3.960 -0.000 0.000 0.235 82 G HA3 0.154 4.114 3.960 -0.000 0.000 0.235 82 G C -0.765 174.065 174.900 -0.118 0.000 3.696 82 G CA -0.200 44.530 45.100 -0.617 0.000 0.652 82 G HN 0.928 nan 8.290 nan 0.000 0.431 83 H N 0.283 119.294 119.070 -0.098 0.000 3.058 83 H HA 0.346 4.902 4.556 0.000 0.000 0.347 83 H C 1.471 176.802 175.328 0.005 0.000 1.087 83 H CA 0.900 56.942 56.048 -0.010 0.000 1.375 83 H CB 0.620 30.418 29.762 0.060 0.000 1.312 83 H HN 1.777 nan 8.280 nan 0.000 0.607 84 G N 2.387 111.181 108.800 -0.010 0.000 2.454 84 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.225 84 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.225 84 G C 0.561 175.429 174.900 -0.053 0.000 1.138 84 G CA 0.318 45.376 45.100 -0.070 0.000 0.667 84 G HN 0.634 nan 8.290 nan 0.000 0.512 85 K N 1.464 121.825 120.400 -0.064 0.000 3.006 85 K HA 0.483 4.803 4.320 -0.000 0.000 0.262 85 K C 0.075 176.649 176.600 -0.042 0.000 1.289 85 K CA 0.216 56.471 56.287 -0.054 0.000 1.245 85 K CB 0.202 32.662 32.500 -0.066 0.000 1.614 85 K HN 0.350 nan 8.250 nan 0.000 0.322 86 E N 0.000 120.184 120.200 -0.027 0.000 2.725 86 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 86 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 86 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 86 E HN 0.000 nan 8.360 nan 0.000 0.440