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 2f5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.046 176.094 -0.080 0.000 1.182 1 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 1 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 2 I N 3.748 124.263 120.570 -0.091 0.000 2.312 2 I HA 0.566 4.734 4.170 -0.004 0.000 0.290 2 I C 0.106 176.214 176.117 -0.016 0.000 1.008 2 I CA -0.122 61.147 61.300 -0.052 0.000 1.226 2 I CB 1.406 39.359 38.000 -0.078 0.000 1.371 2 I HN 0.946 nan 8.210 nan 0.000 0.468 3 N N 3.416 122.106 118.700 -0.016 0.000 2.361 3 N HA 0.014 4.751 4.740 -0.004 0.000 0.253 3 N C -0.306 175.170 175.510 -0.055 0.000 1.413 3 N CA -0.435 52.616 53.050 0.003 0.000 0.821 3 N CB 0.164 38.603 38.487 -0.079 0.000 1.380 3 N HN 0.510 nan 8.380 nan 0.000 0.493 4 T N -3.458 111.067 114.554 -0.047 0.000 2.952 4 T HA 0.507 4.855 4.350 -0.004 0.000 0.286 4 T C 0.868 175.542 174.700 -0.043 0.000 1.024 4 T CA -0.574 61.472 62.100 -0.090 0.000 1.029 4 T CB 0.677 69.541 68.868 -0.007 0.000 1.094 4 T HN -0.149 nan 8.240 nan 0.000 0.515 5 F N 0.643 120.624 119.950 0.052 0.000 2.126 5 F HA -0.037 4.488 4.527 -0.004 0.000 0.299 5 F C 2.403 178.234 175.800 0.052 0.000 1.096 5 F CA 1.465 59.498 58.000 0.055 0.000 1.255 5 F CB -0.503 38.522 39.000 0.042 0.000 0.997 5 F HN 0.624 nan 8.300 nan 0.000 0.479 6 D N -0.479 120.058 120.400 0.228 0.000 2.103 6 D HA -0.080 4.557 4.640 -0.004 0.000 0.199 6 D C 2.525 178.892 176.300 0.111 0.000 0.978 6 D CA 1.435 55.520 54.000 0.142 0.000 0.829 6 D CB -0.803 40.060 40.800 0.105 0.000 0.981 6 D HN 0.331 nan 8.370 nan 0.000 0.464 7 G N 1.059 109.919 108.800 0.099 0.000 2.446 7 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.217 7 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.217 7 G C 1.854 176.827 174.900 0.121 0.000 1.168 7 G CA 0.802 45.961 45.100 0.098 0.000 0.771 7 G HN 0.218 nan 8.290 nan 0.000 0.551 8 V N 1.286 121.258 119.914 0.097 0.000 2.548 8 V HA -0.004 4.114 4.120 -0.004 0.000 0.249 8 V C 3.239 179.387 176.094 0.090 0.000 1.055 8 V CA 1.728 64.073 62.300 0.076 0.000 1.065 8 V CB -0.525 31.317 31.823 0.032 0.000 0.681 8 V HN 0.486 nan 8.190 nan 0.000 0.462 9 A N -0.007 122.882 122.820 0.116 0.000 1.898 9 A HA -0.217 4.101 4.320 -0.004 0.000 0.216 9 A C 1.996 179.616 177.584 0.061 0.000 1.181 9 A CA 1.918 54.021 52.037 0.109 0.000 0.620 9 A CB -0.521 18.560 19.000 0.135 0.000 0.819 9 A HN 0.510 nan 8.150 nan 0.000 0.442 10 D N -1.740 118.697 120.400 0.062 0.000 2.117 10 D HA -0.125 4.513 4.640 -0.004 0.000 0.198 10 D C 1.661 177.937 176.300 -0.040 0.000 0.982 10 D CA 1.234 55.234 54.000 -0.001 0.000 0.828 10 D CB -0.442 40.367 40.800 0.017 0.000 0.967 10 D HN 0.561 nan 8.370 nan 0.000 0.464 11 Y N 1.354 121.628 120.300 -0.044 0.000 2.128 11 Y HA -0.185 4.362 4.550 -0.004 0.000 0.284 11 Y C 2.270 178.097 175.900 -0.122 0.000 1.154 11 Y CA 1.322 59.428 58.100 0.010 0.000 1.149 11 Y CB -0.335 38.156 38.460 0.052 0.000 0.976 11 Y HN -0.087 nan 8.280 nan 0.000 0.505 12 L N -0.337 120.896 121.223 0.017 0.000 2.017 12 L HA -0.295 4.042 4.340 -0.004 0.000 0.208 12 L C 2.499 179.059 176.870 -0.516 0.000 1.073 12 L CA 1.770 56.503 54.840 -0.178 0.000 0.745 12 L CB -0.618 41.364 42.059 -0.129 0.000 0.894 12 L HN 0.266 nan 8.230 nan 0.000 0.432 13 Q N -1.078 118.489 119.800 -0.389 0.000 2.224 13 Q HA -0.139 4.198 4.340 -0.004 0.000 0.203 13 Q C 2.026 177.577 176.000 -0.749 0.000 0.970 13 Q CA 1.748 57.258 55.803 -0.489 0.000 0.865 13 Q CB 0.003 28.631 28.738 -0.185 0.000 0.922 13 Q HN 0.552 nan 8.270 nan 0.000 0.445 14 T N -0.756 113.300 114.554 -0.830 0.000 2.866 14 T HA -0.039 4.309 4.350 -0.004 0.000 0.250 14 T C 0.959 174.771 174.700 -1.481 0.000 1.033 14 T CA 0.853 62.291 62.100 -1.103 0.000 1.145 14 T CB -0.124 67.990 68.868 -1.257 0.000 0.866 14 T HN 0.245 nan 8.240 nan 0.000 0.434 15 Y N 0.200 119.944 120.300 -0.927 0.000 2.478 15 Y HA 0.273 4.821 4.550 -0.004 0.000 0.261 15 Y C 0.627 176.176 175.900 -0.585 0.000 1.127 15 Y CA -0.722 56.933 58.100 -0.743 0.000 1.288 15 Y CB -0.527 37.504 38.460 -0.716 0.000 1.084 15 Y HN 0.435 nan 8.280 nan 0.000 0.530 16 H N -0.168 118.658 119.070 -0.408 0.000 2.862 16 H HA -0.191 4.364 4.556 -0.003 0.000 0.290 16 H C -0.105 175.236 175.328 0.023 0.000 1.211 16 H CA 0.780 56.528 56.048 -0.501 0.000 1.140 16 H CB -1.664 27.913 29.762 -0.308 0.000 1.341 16 H HN 0.425 nan 8.280 nan 0.000 0.392 17 K N -0.665 119.808 120.400 0.122 0.000 2.579 17 K HA 0.574 4.892 4.320 -0.004 0.000 0.284 17 K C -1.054 175.652 176.600 0.176 0.000 0.990 17 K CA -1.144 55.260 56.287 0.195 0.000 0.880 17 K CB 1.789 34.413 32.500 0.205 0.000 1.488 17 K HN 0.005 nan 8.250 nan 0.000 0.425 18 L N 1.273 122.529 121.223 0.056 0.000 2.436 18 L HA 0.345 4.683 4.340 -0.004 0.000 0.265 18 L C -2.041 174.772 176.870 -0.095 0.000 1.168 18 L CA -1.945 52.833 54.840 -0.104 0.000 0.815 18 L CB 0.303 42.208 42.059 -0.256 0.000 1.109 18 L HN 0.520 nan 8.230 nan 0.000 0.462 19 P HA -0.034 nan 4.420 nan 0.000 0.270 19 P C -0.273 176.981 177.300 -0.077 0.000 1.227 19 P CA -0.127 62.648 63.100 -0.541 0.000 0.788 19 P CB 0.425 31.808 31.700 -0.529 0.000 0.926 20 D N 0.418 120.758 120.400 -0.101 0.000 2.371 20 D HA -0.094 4.543 4.640 -0.004 0.000 0.221 20 D C 0.948 177.224 176.300 -0.040 0.000 0.986 20 D CA 0.751 54.733 54.000 -0.030 0.000 0.899 20 D CB -0.372 40.406 40.800 -0.037 0.000 0.902 20 D HN 0.495 nan 8.370 nan 0.000 0.530 21 N N -0.014 118.631 118.700 -0.092 0.000 2.370 21 N HA -0.124 4.614 4.740 -0.004 0.000 0.198 21 N C -0.350 174.962 175.510 -0.330 0.000 1.156 21 N CA -0.061 52.867 53.050 -0.204 0.000 0.839 21 N CB -0.116 38.205 38.487 -0.276 0.000 0.989 21 N HN 0.135 nan 8.380 nan 0.000 0.468 22 Y N 1.271 121.523 120.300 -0.079 0.000 2.377 22 Y HA 0.552 5.100 4.550 -0.003 0.000 0.339 22 Y C 0.523 176.392 175.900 -0.051 0.000 1.011 22 Y CA -1.092 56.968 58.100 -0.066 0.000 1.093 22 Y CB 1.569 40.002 38.460 -0.046 0.000 1.201 22 Y HN -0.019 nan 8.280 nan 0.000 0.455 23 I N -0.829 119.791 120.570 0.083 0.000 2.865 23 I HA 0.702 4.870 4.170 -0.004 0.000 0.302 23 I C -0.281 175.855 176.117 0.032 0.000 1.140 23 I CA -1.111 60.211 61.300 0.036 0.000 1.021 23 I CB 2.286 40.267 38.000 -0.030 0.000 1.233 23 I HN 0.550 nan 8.210 nan 0.000 0.427 24 T N 0.067 114.648 114.554 0.045 0.000 2.816 24 T HA 0.328 4.676 4.350 -0.004 0.000 0.282 24 T C 0.804 175.517 174.700 0.022 0.000 0.993 24 T CA -0.536 61.595 62.100 0.053 0.000 0.994 24 T CB 1.385 70.298 68.868 0.075 0.000 1.025 24 T HN 0.776 nan 8.240 nan 0.000 0.529 25 K N 0.302 120.736 120.400 0.057 0.000 2.103 25 K HA -0.117 4.200 4.320 -0.004 0.000 0.207 25 K C 2.692 179.407 176.600 0.191 0.000 1.048 25 K CA 1.592 57.959 56.287 0.133 0.000 0.930 25 K CB -0.351 32.289 32.500 0.233 0.000 0.716 25 K HN 0.540 nan 8.250 nan 0.000 0.444 26 S N 1.050 116.830 115.700 0.134 0.000 2.355 26 S HA -0.135 4.333 4.470 -0.004 0.000 0.222 26 S C 1.690 176.355 174.600 0.109 0.000 1.031 26 S CA 1.175 59.448 58.200 0.121 0.000 0.993 26 S CB -0.137 63.116 63.200 0.088 0.000 0.859 26 S HN 0.345 nan 8.310 nan 0.000 0.453 27 E N 1.552 121.800 120.200 0.080 0.000 2.058 27 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 27 E C 2.392 179.034 176.600 0.069 0.000 0.997 27 E CA 1.171 57.608 56.400 0.060 0.000 0.801 27 E CB -0.319 29.404 29.700 0.039 0.000 0.746 27 E HN 0.507 nan 8.360 nan 0.000 0.450 28 A N 1.349 124.207 122.820 0.062 0.000 1.877 28 A HA -0.281 4.037 4.320 -0.004 0.000 0.216 28 A C 2.099 179.847 177.584 0.274 0.000 1.186 28 A CA 1.689 53.772 52.037 0.077 0.000 0.620 28 A CB -0.585 18.315 19.000 -0.167 0.000 0.822 28 A HN 0.188 nan 8.150 nan 0.000 0.443 29 Q N -0.729 119.277 119.800 0.344 0.000 2.170 29 Q HA -0.092 4.246 4.340 -0.004 0.000 0.203 29 Q C 2.313 178.407 176.000 0.158 0.000 0.976 29 Q CA 1.309 57.281 55.803 0.280 0.000 0.858 29 Q CB -0.407 28.460 28.738 0.214 0.000 0.907 29 Q HN 0.701 nan 8.270 nan 0.000 0.433 30 A N 0.517 123.412 122.820 0.125 0.000 2.019 30 A HA -0.126 4.192 4.320 -0.004 0.000 0.219 30 A C 1.815 179.445 177.584 0.077 0.000 1.164 30 A CA 1.021 53.108 52.037 0.083 0.000 0.644 30 A CB -0.357 18.683 19.000 0.067 0.000 0.805 30 A HN 0.316 nan 8.150 nan 0.000 0.449 31 L N -1.667 119.613 121.223 0.095 0.000 2.591 31 L HA 0.236 4.573 4.340 -0.004 0.000 0.228 31 L C 1.531 178.457 176.870 0.093 0.000 1.133 31 L CA 0.546 55.433 54.840 0.080 0.000 0.880 31 L CB 0.037 42.137 42.059 0.068 0.000 1.033 31 L HN 0.566 nan 8.230 nan 0.000 0.450 32 G N -1.173 107.697 108.800 0.115 0.000 2.148 32 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.203 32 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.203 32 G C -0.215 174.776 174.900 0.152 0.000 0.993 32 G CA -0.437 44.722 45.100 0.099 0.000 0.661 32 G HN 0.272 nan 8.290 nan 0.000 0.518 33 W N 1.467 122.767 121.300 -0.001 0.000 2.308 33 W HA 0.501 5.158 4.660 -0.004 0.000 0.324 33 W C -0.129 176.390 176.519 -0.001 0.000 1.387 33 W CA -0.403 56.938 57.345 -0.006 0.000 1.250 33 W CB 0.801 30.256 29.460 -0.008 0.000 1.257 33 W HN 0.308 nan 8.180 nan 0.000 0.554 34 V N 9.372 129.030 119.914 -0.427 0.000 2.304 34 V HA 0.302 4.419 4.120 -0.004 0.000 0.278 34 V C 1.090 176.726 176.094 -0.764 0.000 1.018 34 V CA -0.122 61.863 62.300 -0.526 0.000 0.814 34 V CB 0.278 31.968 31.823 -0.221 0.000 1.021 34 V HN 0.859 nan 8.190 nan 0.000 0.440 35 A N 3.577 125.732 122.820 -1.108 0.000 1.917 35 A HA -0.146 4.171 4.320 -0.004 0.000 0.219 35 A C 2.261 179.772 177.584 -0.122 0.000 1.182 35 A CA 2.515 54.118 52.037 -0.723 0.000 0.633 35 A CB -0.342 18.291 19.000 -0.611 0.000 0.819 35 A HN 0.688 nan 8.150 nan 0.000 0.448 36 S N -0.862 114.780 115.700 -0.097 0.000 2.469 36 S HA -0.076 4.392 4.470 -0.004 0.000 0.238 36 S C 1.712 176.427 174.600 0.191 0.000 0.998 36 S CA 1.444 59.710 58.200 0.110 0.000 0.957 36 S CB -0.115 63.096 63.200 0.018 0.000 0.764 36 S HN 0.643 nan 8.310 nan 0.000 0.514 37 K N -0.040 120.343 120.400 -0.028 0.000 2.352 37 K HA 0.194 4.511 4.320 -0.004 0.000 0.194 37 K C 1.057 177.390 176.600 -0.445 0.000 1.038 37 K CA 0.400 56.624 56.287 -0.106 0.000 1.023 37 K CB 0.321 32.768 32.500 -0.089 0.000 0.840 37 K HN 0.318 nan 8.250 nan 0.000 0.519 38 G N 3.457 111.886 108.800 -0.619 0.000 2.295 38 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.287 38 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.287 38 G C 0.027 174.787 174.900 -0.233 0.000 1.055 38 G CA 0.662 45.291 45.100 -0.785 0.000 0.922 38 G HN 0.495 nan 8.290 nan 0.000 0.503 39 N N -0.488 118.211 118.700 -0.003 0.000 2.238 39 N HA 0.217 4.955 4.740 -0.004 0.000 0.222 39 N C 1.628 177.257 175.510 0.197 0.000 1.133 39 N CA 0.179 53.272 53.050 0.072 0.000 0.854 39 N CB 0.213 38.726 38.487 0.044 0.000 1.041 39 N HN 0.435 nan 8.380 nan 0.000 0.510 40 L N 0.948 122.347 121.223 0.292 0.000 2.046 40 L HA 0.080 4.417 4.340 -0.004 0.000 0.208 40 L C 2.220 179.147 176.870 0.094 0.000 1.077 40 L CA 1.784 56.707 54.840 0.138 0.000 0.747 40 L CB -0.822 41.115 42.059 -0.203 0.000 0.896 40 L HN 0.259 nan 8.230 nan 0.000 0.432 41 A N -1.105 121.798 122.820 0.138 0.000 2.070 41 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 41 A C 1.913 179.514 177.584 0.028 0.000 1.159 41 A CA 1.796 53.870 52.037 0.061 0.000 0.656 41 A CB -0.659 18.340 19.000 -0.002 0.000 0.800 41 A HN 0.563 nan 8.150 nan 0.000 0.453 42 D N -0.481 119.944 120.400 0.042 0.000 2.137 42 D HA -0.078 4.560 4.640 -0.004 0.000 0.202 42 D C 2.245 178.565 176.300 0.033 0.000 0.970 42 D CA 1.826 55.843 54.000 0.028 0.000 0.837 42 D CB -0.312 40.505 40.800 0.028 0.000 0.981 42 D HN 0.462 nan 8.370 nan 0.000 0.475 43 V N -1.258 118.690 119.914 0.056 0.000 2.649 43 V HA 0.347 4.465 4.120 -0.004 0.000 0.248 43 V C 0.953 177.063 176.094 0.028 0.000 1.054 43 V CA 1.036 63.367 62.300 0.052 0.000 1.073 43 V CB -0.240 31.636 31.823 0.089 0.000 0.699 43 V HN 0.079 nan 8.190 nan 0.000 0.463 44 A N 1.412 124.240 122.820 0.013 0.000 3.082 44 A HA 0.759 5.077 4.320 -0.004 0.000 0.328 44 A C -2.887 174.684 177.584 -0.022 0.000 1.089 44 A CA -1.361 50.668 52.037 -0.013 0.000 0.802 44 A CB 0.119 19.097 19.000 -0.037 0.000 1.138 44 A HN 0.412 nan 8.150 nan 0.000 0.474 45 P HA 0.324 nan 4.420 nan 0.000 0.265 45 P C 1.224 178.498 177.300 -0.044 0.000 1.193 45 P CA 1.964 65.048 63.100 -0.027 0.000 0.765 45 P CB 0.944 32.628 31.700 -0.026 0.000 0.823 46 G N 1.297 110.065 108.800 -0.054 0.000 2.241 46 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.244 46 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.244 46 G C 0.166 175.000 174.900 -0.110 0.000 0.998 46 G CA -0.160 44.892 45.100 -0.080 0.000 0.621 46 G HN 0.507 nan 8.290 nan 0.000 0.519 47 K N 0.813 121.154 120.400 -0.099 0.000 2.087 47 K HA 0.762 5.080 4.320 -0.004 0.000 0.255 47 K C -0.122 176.369 176.600 -0.181 0.000 0.988 47 K CA -0.224 55.963 56.287 -0.166 0.000 0.915 47 K CB 1.591 34.004 32.500 -0.146 0.000 1.043 47 K HN 0.165 nan 8.250 nan 0.000 0.457 48 S N 0.897 116.386 115.700 -0.352 0.000 2.568 48 S HA 0.495 4.963 4.470 -0.004 0.000 0.293 48 S C -0.193 174.226 174.600 -0.301 0.000 1.089 48 S CA -0.822 57.147 58.200 -0.385 0.000 0.945 48 S CB 1.156 64.028 63.200 -0.546 0.000 1.077 48 S HN 0.300 nan 8.310 nan 0.000 0.485 49 I N 2.425 122.818 120.570 -0.294 0.000 2.529 49 I HA 0.571 4.739 4.170 -0.004 0.000 0.284 49 I C 0.901 177.117 176.117 0.165 0.000 1.082 49 I CA 0.471 61.682 61.300 -0.147 0.000 1.406 49 I CB 0.095 37.923 38.000 -0.285 0.000 1.405 49 I HN 0.815 nan 8.210 nan 0.000 0.548 50 G N 2.554 111.482 108.800 0.213 0.000 2.519 50 G HA2 0.511 4.468 3.960 -0.004 0.000 0.292 50 G HA3 0.511 4.468 3.960 -0.004 0.000 0.292 50 G C -0.086 174.899 174.900 0.143 0.000 1.507 50 G CA 0.135 45.350 45.100 0.191 0.000 0.806 50 G HN 0.954 nan 8.290 nan 0.000 0.523 51 G N -0.407 108.487 108.800 0.156 0.000 2.211 51 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.201 51 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.201 51 G C -0.108 174.875 174.900 0.139 0.000 0.997 51 G CA 0.319 45.529 45.100 0.184 0.000 0.652 51 G HN 0.782 nan 8.290 nan 0.000 0.500 52 D N 0.529 121.005 120.400 0.126 0.000 2.304 52 D HA 0.396 5.034 4.640 -0.004 0.000 0.247 52 D C 0.961 177.317 176.300 0.094 0.000 1.089 52 D CA -0.171 53.893 54.000 0.107 0.000 0.910 52 D CB 1.368 42.242 40.800 0.124 0.000 1.199 52 D HN 0.236 nan 8.370 nan 0.000 0.426 53 I N 1.577 122.188 120.570 0.070 0.000 2.648 53 I HA -0.059 4.109 4.170 -0.004 0.000 0.284 53 I C 0.144 176.330 176.117 0.115 0.000 1.153 53 I CA 0.165 61.502 61.300 0.061 0.000 1.426 53 I CB 0.269 38.282 38.000 0.022 0.000 1.381 53 I HN 0.181 nan 8.210 nan 0.000 0.571 54 F N 5.887 125.830 119.950 -0.012 0.000 2.411 54 F HA 0.218 4.742 4.527 -0.004 0.000 0.352 54 F C 1.273 177.048 175.800 -0.042 0.000 1.123 54 F CA -0.619 57.361 58.000 -0.034 0.000 1.044 54 F CB 1.413 40.405 39.000 -0.013 0.000 1.135 54 F HN 0.527 nan 8.300 nan 0.000 0.461 55 S N 3.197 118.485 115.700 -0.685 0.000 2.522 55 S HA -0.075 4.393 4.470 -0.004 0.000 0.227 55 S C 0.911 175.216 174.600 -0.491 0.000 0.986 55 S CA 0.742 58.675 58.200 -0.444 0.000 0.929 55 S CB -0.664 62.322 63.200 -0.357 0.000 0.769 55 S HN 0.855 nan 8.310 nan 0.000 0.529 56 N N 1.594 119.756 118.700 -0.896 0.000 2.725 56 N HA -0.212 4.525 4.740 -0.004 0.000 0.251 56 N C 0.688 176.023 175.510 -0.291 0.000 1.031 56 N CA 0.804 53.587 53.050 -0.444 0.000 0.720 56 N CB -1.460 36.871 38.487 -0.261 0.000 0.930 56 N HN 0.620 nan 8.380 nan 0.000 0.543 57 R N -0.100 120.202 120.500 -0.330 0.000 2.091 57 R HA -0.137 4.201 4.340 -0.004 0.000 0.238 57 R C 0.552 176.785 176.300 -0.112 0.000 1.136 57 R CA 1.528 57.511 56.100 -0.196 0.000 0.959 57 R CB 0.017 30.197 30.300 -0.200 0.000 0.856 57 R HN 0.268 nan 8.270 nan 0.000 0.437 58 E N -0.792 119.364 120.200 -0.074 0.000 2.502 58 E HA 0.069 4.416 4.350 -0.004 0.000 0.194 58 E C 0.644 177.225 176.600 -0.031 0.000 1.062 58 E CA 0.593 56.981 56.400 -0.020 0.000 0.867 58 E CB 0.109 29.837 29.700 0.047 0.000 0.888 58 E HN 0.566 nan 8.360 nan 0.000 0.510 59 G N 1.350 110.105 108.800 -0.075 0.000 2.258 59 G HA2 -0.413 3.545 3.960 -0.004 0.000 0.274 59 G HA3 -0.413 3.545 3.960 -0.004 0.000 0.274 59 G C 0.995 175.827 174.900 -0.113 0.000 1.021 59 G CA 0.949 45.994 45.100 -0.092 0.000 0.798 59 G HN 0.345 nan 8.290 nan 0.000 0.507 60 K N -1.167 119.160 120.400 -0.122 0.000 2.296 60 K HA 0.196 4.513 4.320 -0.004 0.000 0.200 60 K C 1.265 177.638 176.600 -0.378 0.000 1.048 60 K CA 0.386 56.605 56.287 -0.113 0.000 0.966 60 K CB 0.132 32.711 32.500 0.132 0.000 0.754 60 K HN 0.451 nan 8.250 nan 0.000 0.466 61 L N 2.649 123.485 121.223 -0.644 0.000 2.343 61 L HA 0.260 4.598 4.340 -0.004 0.000 0.275 61 L C -2.209 174.370 176.870 -0.485 0.000 1.056 61 L CA -2.416 51.832 54.840 -0.987 0.000 0.804 61 L CB 0.916 41.870 42.059 -1.840 0.000 1.203 61 L HN -0.100 nan 8.230 nan 0.000 0.440 62 P HA 0.082 nan 4.420 nan 0.000 0.271 62 P C -0.262 177.156 177.300 0.197 0.000 1.226 62 P CA -0.132 62.981 63.100 0.022 0.000 0.765 62 P CB 0.811 32.578 31.700 0.112 0.000 0.835 63 G N 2.751 111.621 108.800 0.117 0.000 2.420 63 G HA2 0.513 4.470 3.960 -0.004 0.000 0.284 63 G HA3 0.513 4.470 3.960 -0.004 0.000 0.284 63 G C -0.781 174.166 174.900 0.077 0.000 1.177 63 G CA -0.387 44.792 45.100 0.132 0.000 0.841 63 G HN 0.592 nan 8.290 nan 0.000 0.527 64 K N 0.252 120.678 120.400 0.043 0.000 2.533 64 K HA 0.459 4.777 4.320 -0.004 0.000 0.272 64 K C -0.487 176.098 176.600 -0.025 0.000 0.985 64 K CA -0.655 55.632 56.287 0.000 0.000 0.876 64 K CB 1.967 34.454 32.500 -0.021 0.000 1.452 64 K HN 0.459 nan 8.250 nan 0.000 0.439 65 S N 0.303 115.986 115.700 -0.029 0.000 2.537 65 S HA 0.311 4.778 4.470 -0.004 0.000 0.286 65 S C 0.939 175.503 174.600 -0.059 0.000 1.299 65 S CA 1.637 59.816 58.200 -0.036 0.000 1.067 65 S CB 0.178 63.361 63.200 -0.029 0.000 0.864 65 S HN 0.893 nan 8.310 nan 0.000 0.494 66 G N 3.583 112.346 108.800 -0.062 0.000 2.184 66 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.264 66 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.264 66 G C 0.192 175.016 174.900 -0.127 0.000 0.975 66 G CA 0.493 45.544 45.100 -0.082 0.000 0.642 66 G HN 0.754 nan 8.290 nan 0.000 0.536 67 R N 1.485 121.898 120.500 -0.145 0.000 2.298 67 R HA 0.497 4.834 4.340 -0.004 0.000 0.310 67 R C 0.397 176.542 176.300 -0.257 0.000 1.068 67 R CA 0.650 56.596 56.100 -0.257 0.000 0.957 67 R CB 0.303 30.434 30.300 -0.281 0.000 1.003 67 R HN 0.357 nan 8.270 nan 0.000 0.454 68 T N 0.787 115.129 114.554 -0.353 0.000 2.885 68 T HA 0.481 4.829 4.350 -0.004 0.000 0.285 68 T C -0.794 173.634 174.700 -0.453 0.000 1.019 68 T CA -0.798 61.147 62.100 -0.259 0.000 1.010 68 T CB 1.062 69.832 68.868 -0.163 0.000 1.022 68 T HN 0.566 nan 8.240 nan 0.000 0.466 69 W N 0.852 122.062 121.300 -0.150 0.000 2.606 69 W HA 0.733 5.391 4.660 -0.004 0.000 0.332 69 W C 0.618 177.013 176.519 -0.207 0.000 1.052 69 W CA -0.940 56.302 57.345 -0.172 0.000 1.223 69 W CB 1.807 31.238 29.460 -0.049 0.000 1.383 69 W HN 0.572 nan 8.180 nan 0.000 0.524 70 R N 1.094 121.474 120.500 -0.201 0.000 2.888 70 R HA 0.544 4.882 4.340 -0.004 0.000 0.264 70 R C -0.842 175.298 176.300 -0.266 0.000 1.045 70 R CA -1.187 54.721 56.100 -0.321 0.000 0.962 70 R CB 2.601 32.533 30.300 -0.615 0.000 1.210 70 R HN 0.636 nan 8.270 nan 0.000 0.479 71 E N 0.042 120.237 120.200 -0.007 0.000 2.416 71 E HA 0.810 5.157 4.350 -0.004 0.000 0.273 71 E C -1.737 175.005 176.600 0.237 0.000 0.935 71 E CA -1.230 55.269 56.400 0.165 0.000 0.784 71 E CB 2.312 32.150 29.700 0.230 0.000 1.301 71 E HN 0.574 nan 8.360 nan 0.000 0.454 72 A N 1.706 124.658 122.820 0.221 0.000 2.547 72 A HA 0.468 4.785 4.320 -0.004 0.000 0.297 72 A C -1.625 176.053 177.584 0.156 0.000 1.056 72 A CA -0.943 51.167 52.037 0.122 0.000 0.688 72 A CB 1.459 20.352 19.000 -0.180 0.000 1.282 72 A HN 0.620 nan 8.150 nan 0.000 0.400 73 D N 1.261 121.791 120.400 0.216 0.000 2.382 73 D HA 0.471 5.109 4.640 -0.004 0.000 0.245 73 D C 0.050 176.437 176.300 0.145 0.000 1.120 73 D CA 0.497 54.575 54.000 0.131 0.000 0.890 73 D CB 0.696 41.523 40.800 0.044 0.000 1.201 73 D HN 0.312 nan 8.370 nan 0.000 0.433 74 I N 2.175 122.731 120.570 -0.023 0.000 2.646 74 I HA 0.196 4.364 4.170 -0.004 0.000 0.299 74 I C 0.477 176.491 176.117 -0.171 0.000 1.036 74 I CA -0.556 60.628 61.300 -0.192 0.000 1.074 74 I CB 1.590 39.188 38.000 -0.670 0.000 1.258 74 I HN 0.351 nan 8.210 nan 0.000 0.430 75 N N 2.338 120.942 118.700 -0.161 0.000 2.800 75 N HA -0.286 4.452 4.740 -0.004 0.000 0.250 75 N C -0.515 174.979 175.510 -0.027 0.000 1.078 75 N CA 0.785 53.768 53.050 -0.111 0.000 0.804 75 N CB -1.710 36.695 38.487 -0.137 0.000 1.135 75 N HN 0.662 nan 8.380 nan 0.000 0.565 76 Y N 1.091 121.323 120.300 -0.112 0.000 2.304 76 Y HA 0.452 4.999 4.550 -0.004 0.000 0.328 76 Y C 1.782 177.621 175.900 -0.101 0.000 1.123 76 Y CA 0.992 59.038 58.100 -0.090 0.000 1.218 76 Y CB 0.845 39.250 38.460 -0.091 0.000 1.207 76 Y HN 0.171 nan 8.280 nan 0.000 0.495 77 T N -0.365 113.692 114.554 -0.828 0.000 3.075 77 T HA 0.310 4.657 4.350 -0.004 0.000 0.251 77 T C 0.143 174.292 174.700 -0.918 0.000 0.979 77 T CA 0.432 62.129 62.100 -0.672 0.000 1.033 77 T CB -0.275 68.389 68.868 -0.340 0.000 1.104 77 T HN 0.648 nan 8.240 nan 0.000 0.473 78 S N -0.593 114.498 115.700 -1.015 0.000 2.611 78 S HA 0.691 5.158 4.470 -0.004 0.000 0.268 78 S C 0.137 174.580 174.600 -0.261 0.000 1.156 78 S CA -0.030 57.842 58.200 -0.546 0.000 0.817 78 S CB 1.244 64.300 63.200 -0.239 0.000 1.122 78 S HN 1.760 nan 8.310 nan 0.000 0.466 79 G N 0.365 109.169 108.800 0.008 0.000 2.587 79 G HA2 0.032 3.989 3.960 -0.004 0.000 0.212 79 G HA3 0.032 3.989 3.960 -0.004 0.000 0.212 79 G C -0.710 174.296 174.900 0.177 0.000 1.327 79 G CA -0.423 44.711 45.100 0.057 0.000 0.898 79 G HN 1.113 nan 8.290 nan 0.000 0.551 80 F N 1.581 121.686 119.950 0.258 0.000 2.490 80 F HA 0.478 5.003 4.527 -0.004 0.000 0.336 80 F C 1.880 177.876 175.800 0.327 0.000 1.178 80 F CA 0.151 58.313 58.000 0.269 0.000 1.301 80 F CB 0.482 39.592 39.000 0.184 0.000 1.175 80 F HN 0.455 nan 8.300 nan 0.000 0.593 81 R N 1.803 122.574 120.500 0.451 0.000 2.623 81 R HA 0.038 4.375 4.340 -0.004 0.000 0.271 81 R C 0.195 176.679 176.300 0.307 0.000 1.043 81 R CA -0.374 55.898 56.100 0.287 0.000 1.083 81 R CB 0.105 30.523 30.300 0.197 0.000 0.974 81 R HN 0.689 nan 8.270 nan 0.000 0.436 82 N N -0.068 118.769 118.700 0.228 0.000 2.460 82 N HA -0.010 4.727 4.740 -0.004 0.000 0.296 82 N C 0.337 175.798 175.510 -0.081 0.000 1.319 82 N CA -0.311 52.816 53.050 0.129 0.000 0.945 82 N CB 0.093 38.643 38.487 0.105 0.000 1.096 82 N HN 0.456 nan 8.380 nan 0.000 0.538 83 S N -3.240 112.316 115.700 -0.240 0.000 2.554 83 S HA 0.215 4.682 4.470 -0.004 0.000 0.226 83 S C -0.776 173.559 174.600 -0.442 0.000 0.980 83 S CA -0.600 57.170 58.200 -0.716 0.000 0.939 83 S CB -0.450 62.450 63.200 -0.500 0.000 0.832 83 S HN 0.446 nan 8.310 nan 0.000 0.486 84 D N 2.689 122.966 120.400 -0.206 0.000 2.232 84 D HA 0.505 5.143 4.640 -0.004 0.000 0.242 84 D C 0.029 176.288 176.300 -0.068 0.000 1.093 84 D CA -0.153 53.811 54.000 -0.060 0.000 0.845 84 D CB 0.910 41.697 40.800 -0.021 0.000 1.124 84 D HN 0.163 nan 8.370 nan 0.000 0.467 85 R N 1.622 122.137 120.500 0.026 0.000 2.698 85 R HA 0.529 4.867 4.340 -0.004 0.000 0.275 85 R C -0.637 175.841 176.300 0.297 0.000 1.001 85 R CA -0.861 55.279 56.100 0.067 0.000 0.896 85 R CB 2.252 32.503 30.300 -0.082 0.000 1.218 85 R HN 0.432 nan 8.270 nan 0.000 0.462 86 I N 2.503 123.247 120.570 0.290 0.000 2.392 86 I HA 0.303 4.471 4.170 -0.004 0.000 0.295 86 I C -0.850 175.474 176.117 0.346 0.000 0.985 86 I CA -0.840 60.685 61.300 0.376 0.000 1.221 86 I CB 0.873 39.090 38.000 0.360 0.000 1.366 86 I HN 0.228 nan 8.210 nan 0.000 0.467 87 L N 8.682 130.118 121.223 0.356 0.000 2.325 87 L HA 0.435 4.773 4.340 -0.004 0.000 0.281 87 L C -1.073 176.141 176.870 0.575 0.000 1.004 87 L CA -0.655 54.366 54.840 0.301 0.000 0.823 87 L CB 1.097 43.152 42.059 -0.006 0.000 1.236 87 L HN 0.560 nan 8.230 nan 0.000 0.415 88 Y N 0.631 121.191 120.300 0.434 0.000 2.442 88 Y HA 0.717 5.265 4.550 -0.004 0.000 0.344 88 Y C -0.003 175.887 175.900 -0.017 0.000 0.976 88 Y CA -1.306 56.978 58.100 0.307 0.000 1.040 88 Y CB 1.342 39.971 38.460 0.281 0.000 1.228 88 Y HN 0.552 nan 8.280 nan 0.000 0.451 89 S N 0.506 115.947 115.700 -0.431 0.000 2.713 89 S HA 0.333 4.801 4.470 -0.004 0.000 0.283 89 S C 0.867 174.926 174.600 -0.902 0.000 1.161 89 S CA -0.160 57.394 58.200 -1.077 0.000 0.999 89 S CB 1.272 63.460 63.200 -1.686 0.000 1.039 89 S HN 1.097 nan 8.310 nan 0.000 0.548 90 S N -0.143 115.023 115.700 -0.890 0.000 2.474 90 S HA -0.109 4.358 4.470 -0.004 0.000 0.235 90 S C 0.656 174.620 174.600 -1.061 0.000 0.997 90 S CA 0.904 58.562 58.200 -0.903 0.000 0.949 90 S CB -0.758 62.123 63.200 -0.533 0.000 0.766 90 S HN 0.883 nan 8.310 nan 0.000 0.517 91 D N -0.861 119.044 120.400 -0.824 0.000 2.501 91 D HA 0.084 4.721 4.640 -0.004 0.000 0.226 91 D C -0.375 175.749 176.300 -0.293 0.000 1.198 91 D CA -0.824 52.851 54.000 -0.541 0.000 0.830 91 D CB -1.451 39.191 40.800 -0.263 0.000 1.014 91 D HN 0.607 nan 8.370 nan 0.000 0.496 92 W N 0.257 121.534 121.300 -0.038 0.000 4.706 92 W HA -0.232 4.426 4.660 -0.003 0.000 0.366 92 W C -0.418 176.140 176.519 0.065 0.000 1.382 92 W CA -0.531 56.842 57.345 0.046 0.000 0.832 92 W CB -2.313 27.189 29.460 0.069 0.000 2.504 92 W HN 0.081 nan 8.180 nan 0.000 1.403 93 L N 2.050 123.360 121.223 0.145 0.000 2.410 93 L HA 0.287 4.625 4.340 -0.004 0.000 0.273 93 L C 0.882 178.001 176.870 0.415 0.000 1.152 93 L CA -0.362 54.635 54.840 0.262 0.000 0.855 93 L CB 0.217 42.473 42.059 0.329 0.000 1.129 93 L HN -0.072 nan 8.230 nan 0.000 0.463 94 I N 3.617 124.423 120.570 0.394 0.000 2.436 94 I HA 0.356 4.524 4.170 -0.004 0.000 0.289 94 I C -0.590 175.720 176.117 0.322 0.000 1.010 94 I CA -0.538 61.014 61.300 0.419 0.000 1.098 94 I CB 1.329 39.502 38.000 0.288 0.000 1.266 94 I HN 0.386 nan 8.210 nan 0.000 0.434 95 Y N 4.449 124.903 120.300 0.257 0.000 2.562 95 Y HA 0.569 5.116 4.550 -0.004 0.000 0.343 95 Y C 0.186 176.173 175.900 0.146 0.000 1.025 95 Y CA -0.898 57.291 58.100 0.148 0.000 1.082 95 Y CB 2.149 40.639 38.460 0.049 0.000 1.264 95 Y HN 0.490 nan 8.280 nan 0.000 0.478 96 K N -0.536 119.979 120.400 0.192 0.000 2.385 96 K HA 0.803 5.120 4.320 -0.004 0.000 0.248 96 K C -1.265 175.371 176.600 0.060 0.000 0.955 96 K CA -0.859 55.453 56.287 0.042 0.000 0.816 96 K CB 2.368 34.537 32.500 -0.553 0.000 1.250 96 K HN 0.538 nan 8.250 nan 0.000 0.434 97 T N 0.087 114.658 114.554 0.029 0.000 2.893 97 T HA 0.348 4.695 4.350 -0.004 0.000 0.293 97 T C -0.106 174.532 174.700 -0.102 0.000 1.027 97 T CA -0.421 61.581 62.100 -0.163 0.000 0.988 97 T CB 1.453 70.069 68.868 -0.420 0.000 1.043 97 T HN 0.790 nan 8.240 nan 0.000 0.461 98 T N -0.244 114.230 114.554 -0.134 0.000 3.145 98 T HA 0.263 4.611 4.350 -0.004 0.000 0.281 98 T C -0.024 174.601 174.700 -0.124 0.000 1.003 98 T CA -0.177 61.886 62.100 -0.061 0.000 0.901 98 T CB -0.120 68.748 68.868 -0.001 0.000 1.112 98 T HN 0.631 nan 8.240 nan 0.000 0.535 99 D N -0.247 120.043 120.400 -0.183 0.000 2.945 99 D HA 0.162 4.800 4.640 -0.004 0.000 0.366 99 D C -0.262 176.001 176.300 -0.062 0.000 1.352 99 D CA -0.806 53.130 54.000 -0.107 0.000 0.810 99 D CB -1.273 39.481 40.800 -0.076 0.000 1.170 99 D HN 0.383 nan 8.370 nan 0.000 0.461 100 H N -0.116 118.837 119.070 -0.195 0.000 2.677 100 H HA -0.255 4.298 4.556 -0.004 0.000 0.321 100 H C -0.450 174.839 175.328 -0.065 0.000 1.171 100 H CA 1.025 56.955 56.048 -0.198 0.000 1.139 100 H CB -2.073 27.707 29.762 0.030 0.000 1.515 100 H HN 0.367 nan 8.280 nan 0.000 0.423 101 Y N -3.884 116.338 120.300 -0.130 0.000 4.729 101 Y HA -0.411 4.137 4.550 -0.004 0.000 0.239 101 Y C 1.726 177.439 175.900 -0.310 0.000 1.043 101 Y CA 1.115 59.065 58.100 -0.251 0.000 2.045 101 Y CB -1.923 36.660 38.460 0.204 0.000 1.599 101 Y HN 0.583 nan 8.280 nan 0.000 0.655 102 Q N 0.216 119.918 119.800 -0.165 0.000 2.123 102 Q HA 0.024 4.362 4.340 -0.004 0.000 0.196 102 Q C 1.136 176.996 176.000 -0.232 0.000 0.958 102 Q CA 1.540 57.283 55.803 -0.100 0.000 0.841 102 Q CB 0.339 29.058 28.738 -0.031 0.000 0.915 102 Q HN 0.598 nan 8.270 nan 0.000 0.455 103 T N -2.214 112.085 114.554 -0.425 0.000 2.906 103 T HA 0.654 5.001 4.350 -0.004 0.000 0.295 103 T C -0.902 173.421 174.700 -0.628 0.000 1.075 103 T CA -0.829 61.058 62.100 -0.355 0.000 1.005 103 T CB 1.388 70.181 68.868 -0.124 0.000 1.136 103 T HN -0.034 nan 8.240 nan 0.000 0.498 104 F N -0.177 119.789 119.950 0.027 0.000 2.576 104 F HA 0.681 5.206 4.527 -0.002 0.000 0.313 104 F C 0.182 176.054 175.800 0.121 0.000 1.078 104 F CA -0.770 57.270 58.000 0.068 0.000 0.921 104 F CB 2.901 41.941 39.000 0.065 0.000 1.232 104 F HN 0.641 nan 8.300 nan 0.000 0.459 105 T N 1.489 116.203 114.554 0.266 0.000 2.848 105 T HA 0.268 4.616 4.350 -0.004 0.000 0.285 105 T C -0.751 173.850 174.700 -0.166 0.000 0.995 105 T CA -0.968 61.163 62.100 0.052 0.000 0.970 105 T CB 1.641 70.473 68.868 -0.060 0.000 0.976 105 T HN 0.500 nan 8.240 nan 0.000 0.441 106 K N 3.188 123.307 120.400 -0.468 0.000 2.368 106 K HA 0.294 4.611 4.320 -0.004 0.000 0.282 106 K C 0.776 177.147 176.600 -0.382 0.000 1.035 106 K CA -0.136 55.619 56.287 -0.888 0.000 0.973 106 K CB 0.195 32.239 32.500 -0.760 0.000 0.957 106 K HN 0.738 nan 8.250 nan 0.000 0.474 107 I N 0.140 120.547 120.570 -0.272 0.000 4.439 107 I HA 0.308 4.475 4.170 -0.004 0.000 0.331 107 I C 0.014 176.100 176.117 -0.051 0.000 1.345 107 I CA -0.682 60.544 61.300 -0.124 0.000 1.193 107 I CB 0.433 38.383 38.000 -0.084 0.000 1.221 107 I HN 0.305 nan 8.210 nan 0.000 0.429 108 R N 0.000 120.481 120.500 -0.031 0.000 2.786 108 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 108 R CA 0.000 56.117 56.100 0.029 0.000 0.921 108 R CB 0.000 30.349 30.300 0.082 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535