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 3kch_1_A DATA FIRST_RESID 3 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.047 176.094 -0.078 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 3 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 4 I N 6.693 127.207 120.570 -0.094 0.000 2.330 4 I HA 0.488 4.770 4.170 0.185 0.000 0.286 4 I C 0.238 176.337 176.117 -0.031 0.000 1.025 4 I CA -0.164 61.100 61.300 -0.060 0.000 1.197 4 I CB 1.172 39.120 38.000 -0.087 0.000 1.358 4 I HN 0.747 nan 8.210 nan 0.000 0.467 5 N N 3.445 122.124 118.700 -0.034 0.000 2.390 5 N HA 0.026 4.877 4.740 0.185 0.000 0.259 5 N C -0.234 175.234 175.510 -0.070 0.000 1.395 5 N CA -0.405 52.630 53.050 -0.024 0.000 0.852 5 N CB 0.273 38.702 38.487 -0.097 0.000 1.371 5 N HN 0.493 nan 8.380 nan 0.000 0.491 6 T N -3.032 111.490 114.554 -0.053 0.000 2.943 6 T HA 0.461 4.923 4.350 0.185 0.000 0.284 6 T C 1.010 175.673 174.700 -0.061 0.000 1.015 6 T CA -0.579 61.477 62.100 -0.072 0.000 1.042 6 T CB 0.734 69.610 68.868 0.013 0.000 1.055 6 T HN -0.131 nan 8.240 nan 0.000 0.500 7 F N 0.864 120.841 119.950 0.045 0.000 2.091 7 F HA -0.116 4.509 4.527 0.164 0.000 0.299 7 F C 2.397 178.221 175.800 0.039 0.000 1.103 7 F CA 1.804 59.831 58.000 0.044 0.000 1.228 7 F CB -0.497 38.524 39.000 0.034 0.000 0.984 7 F HN 0.631 nan 8.300 nan 0.000 0.477 8 D N -0.578 119.954 120.400 0.221 0.000 2.123 8 D HA -0.082 4.669 4.640 0.185 0.000 0.200 8 D C 2.502 178.860 176.300 0.096 0.000 0.976 8 D CA 1.425 55.504 54.000 0.131 0.000 0.831 8 D CB -0.769 40.089 40.800 0.096 0.000 0.974 8 D HN 0.362 nan 8.370 nan 0.000 0.469 9 G N 0.955 109.805 108.800 0.083 0.000 2.421 9 G HA2 -0.182 3.889 3.960 0.185 0.000 0.216 9 G HA3 -0.182 3.889 3.960 0.185 0.000 0.216 9 G C 1.876 176.833 174.900 0.096 0.000 1.171 9 G CA 0.590 45.737 45.100 0.079 0.000 0.775 9 G HN 0.201 nan 8.290 nan 0.000 0.543 10 V N 1.510 121.465 119.914 0.068 0.000 2.379 10 V HA -0.049 4.182 4.120 0.185 0.000 0.245 10 V C 3.304 179.433 176.094 0.058 0.000 1.044 10 V CA 1.755 64.079 62.300 0.041 0.000 1.036 10 V CB -0.795 31.020 31.823 -0.012 0.000 0.664 10 V HN 0.467 nan 8.190 nan 0.000 0.453 11 A N 0.185 123.057 122.820 0.087 0.000 1.892 11 A HA -0.289 4.142 4.320 0.185 0.000 0.218 11 A C 2.010 179.616 177.584 0.036 0.000 1.188 11 A CA 2.289 54.378 52.037 0.088 0.000 0.631 11 A CB -0.652 18.418 19.000 0.117 0.000 0.822 11 A HN 0.535 nan 8.150 nan 0.000 0.447 12 D N -2.294 118.122 120.400 0.027 0.000 2.224 12 D HA -0.079 4.672 4.640 0.185 0.000 0.205 12 D C 1.628 177.854 176.300 -0.123 0.000 0.965 12 D CA 1.023 54.993 54.000 -0.051 0.000 0.852 12 D CB -0.315 40.466 40.800 -0.033 0.000 0.947 12 D HN 0.598 nan 8.370 nan 0.000 0.494 13 Y N 1.387 121.612 120.300 -0.124 0.000 2.200 13 Y HA -0.124 4.524 4.550 0.162 0.000 0.290 13 Y C 2.225 177.990 175.900 -0.224 0.000 1.137 13 Y CA 1.169 59.216 58.100 -0.088 0.000 1.163 13 Y CB -0.268 38.219 38.460 0.045 0.000 0.988 13 Y HN -0.115 nan 8.280 nan 0.000 0.518 14 L N -0.264 120.944 121.223 -0.026 0.000 2.046 14 L HA -0.280 4.171 4.340 0.185 0.000 0.208 14 L C 2.457 178.969 176.870 -0.597 0.000 1.077 14 L CA 1.673 56.382 54.840 -0.218 0.000 0.747 14 L CB -0.555 41.455 42.059 -0.082 0.000 0.896 14 L HN 0.280 nan 8.230 nan 0.000 0.432 15 Q N -1.143 118.407 119.800 -0.417 0.000 2.230 15 Q HA -0.113 4.338 4.340 0.185 0.000 0.202 15 Q C 2.033 177.643 176.000 -0.651 0.000 0.963 15 Q CA 1.687 57.228 55.803 -0.436 0.000 0.866 15 Q CB 0.064 28.699 28.738 -0.170 0.000 0.931 15 Q HN 0.532 nan 8.270 nan 0.000 0.452 16 T N -0.746 113.303 114.554 -0.841 0.000 2.953 16 T HA -0.014 4.447 4.350 0.185 0.000 0.247 16 T C 1.237 175.061 174.700 -1.461 0.000 1.029 16 T CA 0.788 62.243 62.100 -1.075 0.000 1.144 16 T CB -0.133 67.980 68.868 -1.259 0.000 0.870 16 T HN 0.324 nan 8.240 nan 0.000 0.446 17 Y N -0.048 119.626 120.300 -1.044 0.000 2.481 17 Y HA 0.229 4.904 4.550 0.209 0.000 0.258 17 Y C 0.594 176.048 175.900 -0.742 0.000 1.103 17 Y CA -0.390 57.185 58.100 -0.875 0.000 1.287 17 Y CB -0.091 37.855 38.460 -0.857 0.000 1.108 17 Y HN 0.371 nan 8.280 nan 0.000 0.529 18 H N 0.280 119.039 119.070 -0.518 0.000 2.903 18 H HA -0.187 4.459 4.556 0.151 0.000 0.285 18 H C -0.384 174.926 175.328 -0.029 0.000 1.231 18 H CA 0.662 56.269 56.048 -0.735 0.000 1.135 18 H CB -1.904 27.626 29.762 -0.387 0.000 1.328 18 H HN 0.432 nan 8.280 nan 0.000 0.388 19 K N -0.682 119.778 120.400 0.100 0.000 2.579 19 K HA 0.616 5.047 4.320 0.185 0.000 0.284 19 K C -0.977 175.762 176.600 0.233 0.000 0.990 19 K CA -1.170 55.264 56.287 0.243 0.000 0.880 19 K CB 1.811 34.452 32.500 0.235 0.000 1.488 19 K HN 0.006 nan 8.250 nan 0.000 0.425 20 L N 1.603 122.890 121.223 0.107 0.000 2.452 20 L HA 0.318 4.769 4.340 0.185 0.000 0.267 20 L C -1.972 174.862 176.870 -0.059 0.000 1.188 20 L CA -1.829 52.974 54.840 -0.062 0.000 0.821 20 L CB 0.342 42.293 42.059 -0.181 0.000 1.102 20 L HN 0.549 nan 8.230 nan 0.000 0.470 21 P HA -0.005 nan 4.420 nan 0.000 0.271 21 P C -0.234 177.025 177.300 -0.068 0.000 1.233 21 P CA -0.239 62.532 63.100 -0.549 0.000 0.789 21 P CB 0.452 31.789 31.700 -0.604 0.000 0.951 22 D N 0.216 120.568 120.400 -0.080 0.000 2.350 22 D HA -0.110 4.641 4.640 0.185 0.000 0.216 22 D C 1.010 177.290 176.300 -0.033 0.000 0.968 22 D CA 0.911 54.901 54.000 -0.017 0.000 0.894 22 D CB -0.431 40.354 40.800 -0.024 0.000 0.909 22 D HN 0.494 nan 8.370 nan 0.000 0.520 23 N N -0.019 118.623 118.700 -0.096 0.000 2.370 23 N HA -0.128 4.724 4.740 0.185 0.000 0.198 23 N C -0.329 174.978 175.510 -0.338 0.000 1.156 23 N CA -0.048 52.875 53.050 -0.212 0.000 0.839 23 N CB -0.200 38.116 38.487 -0.286 0.000 0.989 23 N HN 0.146 nan 8.380 nan 0.000 0.468 24 Y N 1.379 121.634 120.300 -0.075 0.000 2.387 24 Y HA 0.527 5.198 4.550 0.203 0.000 0.336 24 Y C 0.618 176.491 175.900 -0.044 0.000 1.067 24 Y CA -1.088 56.976 58.100 -0.060 0.000 1.114 24 Y CB 1.473 39.908 38.460 -0.041 0.000 1.208 24 Y HN -0.013 nan 8.280 nan 0.000 0.458 25 I N -0.574 120.045 120.570 0.082 0.000 2.730 25 I HA 0.653 4.934 4.170 0.185 0.000 0.298 25 I C -0.144 175.996 176.117 0.039 0.000 1.089 25 I CA -1.093 60.232 61.300 0.041 0.000 1.041 25 I CB 2.187 40.172 38.000 -0.025 0.000 1.235 25 I HN 0.570 nan 8.210 nan 0.000 0.423 26 T N 0.777 115.364 114.554 0.056 0.000 2.766 26 T HA 0.265 4.726 4.350 0.185 0.000 0.295 26 T C 0.827 175.549 174.700 0.035 0.000 1.024 26 T CA -0.355 61.782 62.100 0.062 0.000 1.018 26 T CB 1.189 70.105 68.868 0.080 0.000 1.002 26 T HN 0.797 nan 8.240 nan 0.000 0.532 27 K N 0.332 120.776 120.400 0.074 0.000 2.063 27 K HA -0.103 4.329 4.320 0.185 0.000 0.208 27 K C 2.792 179.513 176.600 0.202 0.000 1.048 27 K CA 1.429 57.808 56.287 0.153 0.000 0.928 27 K CB -0.462 32.193 32.500 0.258 0.000 0.713 27 K HN 0.538 nan 8.250 nan 0.000 0.442 28 S N 1.134 116.920 115.700 0.143 0.000 2.359 28 S HA -0.172 4.409 4.470 0.185 0.000 0.224 28 S C 1.711 176.377 174.600 0.109 0.000 1.035 28 S CA 1.437 59.710 58.200 0.121 0.000 1.018 28 S CB -0.135 63.118 63.200 0.087 0.000 0.876 28 S HN 0.332 nan 8.310 nan 0.000 0.448 29 E N 0.963 121.213 120.200 0.084 0.000 2.072 29 E HA -0.088 4.374 4.350 0.185 0.000 0.191 29 E C 2.356 179.001 176.600 0.075 0.000 0.985 29 E CA 0.992 57.431 56.400 0.065 0.000 0.801 29 E CB -0.247 29.480 29.700 0.044 0.000 0.750 29 E HN 0.517 nan 8.360 nan 0.000 0.452 30 A N 1.530 124.395 122.820 0.076 0.000 1.902 30 A HA -0.248 4.184 4.320 0.185 0.000 0.217 30 A C 2.099 179.850 177.584 0.279 0.000 1.181 30 A CA 1.359 53.453 52.037 0.095 0.000 0.623 30 A CB -0.456 18.471 19.000 -0.121 0.000 0.818 30 A HN 0.167 nan 8.150 nan 0.000 0.443 31 Q N -0.758 119.243 119.800 0.335 0.000 2.170 31 Q HA -0.128 4.323 4.340 0.185 0.000 0.203 31 Q C 2.296 178.384 176.000 0.147 0.000 0.976 31 Q CA 1.288 57.248 55.803 0.260 0.000 0.858 31 Q CB -0.362 28.489 28.738 0.189 0.000 0.907 31 Q HN 0.699 nan 8.270 nan 0.000 0.433 32 A N 0.544 123.435 122.820 0.119 0.000 2.066 32 A HA -0.059 4.372 4.320 0.185 0.000 0.218 32 A C 1.789 179.417 177.584 0.073 0.000 1.157 32 A CA 0.740 52.824 52.037 0.079 0.000 0.670 32 A CB -0.225 18.813 19.000 0.064 0.000 0.804 32 A HN 0.273 nan 8.150 nan 0.000 0.453 33 L N -1.506 119.771 121.223 0.090 0.000 2.592 33 L HA 0.235 4.686 4.340 0.185 0.000 0.227 33 L C 1.499 178.424 176.870 0.091 0.000 1.127 33 L CA 0.556 55.442 54.840 0.077 0.000 0.884 33 L CB -0.078 42.019 42.059 0.065 0.000 1.065 33 L HN 0.551 nan 8.230 nan 0.000 0.457 34 G N -1.023 107.844 108.800 0.111 0.000 2.144 34 G HA2 -0.285 3.786 3.960 0.185 0.000 0.218 34 G HA3 -0.285 3.786 3.960 0.185 0.000 0.218 34 G C -0.197 174.788 174.900 0.142 0.000 0.988 34 G CA -0.445 44.711 45.100 0.093 0.000 0.659 34 G HN 0.307 nan 8.290 nan 0.000 0.522 35 W N 1.554 122.850 121.300 -0.008 0.000 2.397 35 W HA 0.469 5.243 4.660 0.190 0.000 0.327 35 W C -0.036 176.477 176.519 -0.011 0.000 1.421 35 W CA -0.223 57.113 57.345 -0.016 0.000 1.288 35 W CB 0.655 30.105 29.460 -0.018 0.000 1.312 35 W HN 0.322 nan 8.180 nan 0.000 0.559 36 V N 9.410 129.071 119.914 -0.423 0.000 2.304 36 V HA 0.310 4.542 4.120 0.185 0.000 0.278 36 V C 1.092 176.738 176.094 -0.748 0.000 1.018 36 V CA -0.145 61.834 62.300 -0.534 0.000 0.814 36 V CB 0.250 31.937 31.823 -0.228 0.000 1.021 36 V HN 0.834 nan 8.190 nan 0.000 0.440 37 A N 3.488 125.662 122.820 -1.076 0.000 1.917 37 A HA -0.135 4.297 4.320 0.185 0.000 0.219 37 A C 2.220 179.704 177.584 -0.167 0.000 1.182 37 A CA 2.421 54.012 52.037 -0.743 0.000 0.633 37 A CB -0.320 18.305 19.000 -0.626 0.000 0.819 37 A HN 0.676 nan 8.150 nan 0.000 0.448 38 S N -0.902 114.731 115.700 -0.112 0.000 2.547 38 S HA -0.026 4.556 4.470 0.185 0.000 0.235 38 S C 1.558 176.252 174.600 0.156 0.000 0.980 38 S CA 1.124 59.385 58.200 0.101 0.000 0.941 38 S CB -0.090 63.124 63.200 0.024 0.000 0.763 38 S HN 0.618 nan 8.310 nan 0.000 0.532 39 K N -0.160 120.202 120.400 -0.064 0.000 2.355 39 K HA 0.207 4.638 4.320 0.185 0.000 0.198 39 K C 1.047 177.397 176.600 -0.416 0.000 1.039 39 K CA 0.378 56.596 56.287 -0.116 0.000 1.075 39 K CB 0.587 33.033 32.500 -0.089 0.000 0.870 39 K HN 0.294 nan 8.250 nan 0.000 0.540 40 G N 3.597 111.976 108.800 -0.701 0.000 2.249 40 G HA2 -0.260 3.811 3.960 0.185 0.000 0.273 40 G HA3 -0.260 3.811 3.960 0.185 0.000 0.273 40 G C 0.120 174.877 174.900 -0.240 0.000 1.036 40 G CA 0.733 45.291 45.100 -0.903 0.000 0.824 40 G HN 0.497 nan 8.290 nan 0.000 0.504 41 N N -0.352 118.349 118.700 0.002 0.000 2.251 41 N HA 0.229 5.080 4.740 0.185 0.000 0.217 41 N C 1.650 177.280 175.510 0.202 0.000 1.124 41 N CA 0.188 53.285 53.050 0.077 0.000 0.843 41 N CB 0.166 38.681 38.487 0.046 0.000 1.024 41 N HN 0.404 nan 8.380 nan 0.000 0.501 42 L N 0.933 122.322 121.223 0.276 0.000 2.042 42 L HA 0.000 4.451 4.340 0.185 0.000 0.210 42 L C 2.206 179.114 176.870 0.063 0.000 1.076 42 L CA 1.854 56.736 54.840 0.072 0.000 0.749 42 L CB -0.854 41.017 42.059 -0.313 0.000 0.893 42 L HN 0.290 nan 8.230 nan 0.000 0.432 43 A N -1.137 121.751 122.820 0.113 0.000 2.015 43 A HA -0.177 4.254 4.320 0.185 0.000 0.219 43 A C 1.907 179.508 177.584 0.029 0.000 1.163 43 A CA 1.687 53.760 52.037 0.060 0.000 0.646 43 A CB -0.648 18.366 19.000 0.022 0.000 0.806 43 A HN 0.559 nan 8.150 nan 0.000 0.448 44 D N -0.328 120.096 120.400 0.040 0.000 2.149 44 D HA -0.090 4.661 4.640 0.185 0.000 0.201 44 D C 2.078 178.397 176.300 0.032 0.000 0.972 44 D CA 1.883 55.900 54.000 0.029 0.000 0.835 44 D CB -0.317 40.501 40.800 0.030 0.000 0.966 44 D HN 0.501 nan 8.370 nan 0.000 0.476 45 V N -2.210 117.735 119.914 0.051 0.000 3.506 45 V HA 0.526 4.758 4.120 0.185 0.000 0.263 45 V C 0.781 176.891 176.094 0.026 0.000 1.203 45 V CA 0.608 62.938 62.300 0.049 0.000 1.133 45 V CB -0.003 31.873 31.823 0.088 0.000 0.802 45 V HN 0.077 nan 8.190 nan 0.000 0.459 46 A N 1.625 124.449 122.820 0.007 0.000 3.307 46 A HA 0.660 5.091 4.320 0.185 0.000 0.289 46 A C -2.922 174.646 177.584 -0.027 0.000 1.138 46 A CA -0.996 51.028 52.037 -0.021 0.000 0.860 46 A CB 0.205 19.175 19.000 -0.051 0.000 1.318 46 A HN 0.351 nan 8.150 nan 0.000 0.551 47 P HA 0.289 nan 4.420 nan 0.000 0.268 47 P C 1.128 178.403 177.300 -0.043 0.000 1.204 47 P CA 1.913 64.999 63.100 -0.025 0.000 0.768 47 P CB 1.034 32.720 31.700 -0.024 0.000 0.842 48 G N 1.463 110.232 108.800 -0.052 0.000 2.205 48 G HA2 -0.204 3.868 3.960 0.185 0.000 0.261 48 G HA3 -0.204 3.868 3.960 0.185 0.000 0.261 48 G C 0.152 174.986 174.900 -0.110 0.000 0.980 48 G CA 0.071 45.124 45.100 -0.078 0.000 0.632 48 G HN 0.559 nan 8.290 nan 0.000 0.533 49 K N 0.633 120.973 120.400 -0.100 0.000 2.118 49 K HA 0.744 5.175 4.320 0.185 0.000 0.254 49 K C -0.199 176.291 176.600 -0.184 0.000 0.961 49 K CA -0.339 55.847 56.287 -0.169 0.000 0.876 49 K CB 1.768 34.181 32.500 -0.145 0.000 1.077 49 K HN 0.155 nan 8.250 nan 0.000 0.440 50 S N 1.159 116.650 115.700 -0.348 0.000 2.566 50 S HA 0.450 5.031 4.470 0.185 0.000 0.298 50 S C -0.025 174.415 174.600 -0.267 0.000 1.083 50 S CA -0.869 57.114 58.200 -0.362 0.000 0.978 50 S CB 1.082 64.020 63.200 -0.437 0.000 1.073 50 S HN 0.312 nan 8.310 nan 0.000 0.491 51 I N 2.698 123.093 120.570 -0.292 0.000 2.598 51 I HA 0.444 4.725 4.170 0.185 0.000 0.284 51 I C 0.968 177.181 176.117 0.159 0.000 1.140 51 I CA 0.748 61.959 61.300 -0.149 0.000 1.420 51 I CB -0.605 37.230 38.000 -0.275 0.000 1.387 51 I HN 0.834 nan 8.210 nan 0.000 0.553 52 G N 2.846 111.784 108.800 0.229 0.000 2.519 52 G HA2 0.528 4.599 3.960 0.185 0.000 0.292 52 G HA3 0.528 4.599 3.960 0.185 0.000 0.292 52 G C -0.029 174.962 174.900 0.152 0.000 1.507 52 G CA 0.144 45.367 45.100 0.204 0.000 0.806 52 G HN 0.960 nan 8.290 nan 0.000 0.523 53 G N -0.307 108.591 108.800 0.163 0.000 2.231 53 G HA2 -0.183 3.888 3.960 0.185 0.000 0.206 53 G HA3 -0.183 3.888 3.960 0.185 0.000 0.206 53 G C -0.061 174.924 174.900 0.141 0.000 0.996 53 G CA 0.341 45.555 45.100 0.190 0.000 0.645 53 G HN 0.795 nan 8.290 nan 0.000 0.498 54 D N 1.277 121.755 120.400 0.132 0.000 2.341 54 D HA 0.356 5.107 4.640 0.185 0.000 0.245 54 D C 1.064 177.423 176.300 0.099 0.000 1.106 54 D CA -0.262 53.805 54.000 0.112 0.000 0.905 54 D CB 0.932 41.809 40.800 0.129 0.000 1.202 54 D HN 0.028 nan 8.370 nan 0.000 0.426 55 I N 2.004 122.617 120.570 0.072 0.000 2.741 55 I HA -0.119 4.163 4.170 0.185 0.000 0.288 55 I C 0.331 176.525 176.117 0.129 0.000 1.192 55 I CA 0.283 61.622 61.300 0.064 0.000 1.426 55 I CB -0.970 37.043 38.000 0.022 0.000 1.367 55 I HN 0.206 nan 8.210 nan 0.000 0.563 56 F N 6.467 126.416 119.950 -0.001 0.000 2.385 56 F HA 0.220 4.860 4.527 0.190 0.000 0.360 56 F C 1.459 177.244 175.800 -0.026 0.000 1.122 56 F CA -0.523 57.468 58.000 -0.015 0.000 1.090 56 F CB 1.350 40.355 39.000 0.009 0.000 1.150 56 F HN 0.576 nan 8.300 nan 0.000 0.472 57 S N 3.622 118.932 115.700 -0.649 0.000 2.481 57 S HA -0.100 4.481 4.470 0.185 0.000 0.231 57 S C 0.955 175.236 174.600 -0.531 0.000 0.996 57 S CA 0.877 58.811 58.200 -0.444 0.000 0.942 57 S CB -0.618 62.376 63.200 -0.343 0.000 0.768 57 S HN 0.865 nan 8.310 nan 0.000 0.520 58 N N 1.559 119.620 118.700 -1.064 0.000 2.738 58 N HA -0.214 4.637 4.740 0.185 0.000 0.249 58 N C 0.628 175.930 175.510 -0.346 0.000 1.047 58 N CA 0.924 53.609 53.050 -0.608 0.000 0.707 58 N CB -1.728 36.578 38.487 -0.302 0.000 0.937 58 N HN 0.761 nan 8.380 nan 0.000 0.545 59 R N 0.407 120.683 120.500 -0.374 0.000 2.112 59 R HA -0.174 4.277 4.340 0.185 0.000 0.242 59 R C 0.911 177.143 176.300 -0.113 0.000 1.137 59 R CA 2.126 58.104 56.100 -0.204 0.000 0.944 59 R CB -0.175 30.014 30.300 -0.185 0.000 0.857 59 R HN 0.562 nan 8.270 nan 0.000 0.435 60 E N -0.541 119.619 120.200 -0.067 0.000 2.463 60 E HA 0.100 4.561 4.350 0.185 0.000 0.191 60 E C 0.437 177.023 176.600 -0.024 0.000 1.083 60 E CA 0.344 56.735 56.400 -0.014 0.000 0.872 60 E CB 0.341 30.069 29.700 0.045 0.000 0.966 60 E HN 0.664 nan 8.360 nan 0.000 0.491 61 G N 2.015 110.773 108.800 -0.070 0.000 2.390 61 G HA2 -0.384 3.687 3.960 0.185 0.000 0.299 61 G HA3 -0.384 3.687 3.960 0.185 0.000 0.299 61 G C 0.769 175.616 174.900 -0.087 0.000 1.002 61 G CA 0.952 46.002 45.100 -0.084 0.000 0.979 61 G HN 0.305 nan 8.290 nan 0.000 0.513 62 K N -1.257 119.090 120.400 -0.089 0.000 2.116 62 K HA 0.183 4.614 4.320 0.185 0.000 0.203 62 K C 1.417 177.843 176.600 -0.290 0.000 1.052 62 K CA 0.405 56.651 56.287 -0.069 0.000 0.952 62 K CB 0.068 32.671 32.500 0.171 0.000 0.729 62 K HN 0.470 nan 8.250 nan 0.000 0.446 63 L N 2.908 123.776 121.223 -0.591 0.000 2.395 63 L HA 0.184 4.636 4.340 0.185 0.000 0.269 63 L C -2.151 174.453 176.870 -0.443 0.000 1.133 63 L CA -2.306 51.984 54.840 -0.917 0.000 0.812 63 L CB 0.265 41.241 42.059 -1.805 0.000 1.125 63 L HN -0.048 nan 8.230 nan 0.000 0.452 64 P HA 0.013 nan 4.420 nan 0.000 0.261 64 P C -0.139 177.305 177.300 0.239 0.000 1.203 64 P CA 0.030 63.160 63.100 0.051 0.000 0.767 64 P CB 0.365 32.153 31.700 0.146 0.000 0.785 65 G N 3.095 111.976 108.800 0.135 0.000 2.425 65 G HA2 0.575 4.646 3.960 0.185 0.000 0.302 65 G HA3 0.575 4.646 3.960 0.185 0.000 0.302 65 G C -0.739 174.212 174.900 0.085 0.000 1.159 65 G CA -0.451 44.741 45.100 0.153 0.000 0.865 65 G HN 0.627 nan 8.290 nan 0.000 0.515 66 K N -0.005 120.424 120.400 0.049 0.000 2.568 66 K HA 0.423 4.855 4.320 0.185 0.000 0.273 66 K C -0.796 175.791 176.600 -0.023 0.000 0.951 66 K CA -0.654 55.635 56.287 0.004 0.000 0.854 66 K CB 1.712 34.205 32.500 -0.012 0.000 1.424 66 K HN 0.459 nan 8.250 nan 0.000 0.427 67 S N 0.643 116.328 115.700 -0.025 0.000 2.544 67 S HA 0.306 4.888 4.470 0.185 0.000 0.290 67 S C 1.117 175.684 174.600 -0.055 0.000 1.276 67 S CA 1.993 60.173 58.200 -0.034 0.000 1.075 67 S CB -0.559 62.624 63.200 -0.027 0.000 0.849 67 S HN 1.059 nan 8.310 nan 0.000 0.494 68 G N 3.960 112.722 108.800 -0.064 0.000 2.176 68 G HA2 -0.272 3.799 3.960 0.185 0.000 0.253 68 G HA3 -0.272 3.799 3.960 0.185 0.000 0.253 68 G C 0.121 174.939 174.900 -0.135 0.000 0.979 68 G CA 0.425 45.473 45.100 -0.086 0.000 0.641 68 G HN 0.844 nan 8.290 nan 0.000 0.530 69 R N 0.908 121.316 120.500 -0.153 0.000 2.221 69 R HA 0.553 5.004 4.340 0.185 0.000 0.327 69 R C -0.853 175.274 176.300 -0.289 0.000 1.033 69 R CA 0.020 55.957 56.100 -0.270 0.000 0.887 69 R CB 0.619 30.737 30.300 -0.304 0.000 1.057 69 R HN 0.061 nan 8.270 nan 0.000 0.455 70 T N 4.816 119.151 114.554 -0.366 0.000 2.794 70 T HA 0.299 4.761 4.350 0.185 0.000 0.280 70 T C -1.167 173.266 174.700 -0.446 0.000 0.987 70 T CA -0.226 61.702 62.100 -0.287 0.000 0.993 70 T CB 0.502 69.248 68.868 -0.204 0.000 0.939 70 T HN 0.506 nan 8.240 nan 0.000 0.449 71 W N 2.876 124.080 121.300 -0.162 0.000 2.433 71 W HA 0.605 5.370 4.660 0.174 0.000 0.315 71 W C 0.681 177.079 176.519 -0.200 0.000 1.087 71 W CA -0.887 56.353 57.345 -0.174 0.000 1.205 71 W CB 1.000 30.434 29.460 -0.043 0.000 1.288 71 W HN 0.347 nan 8.180 nan 0.000 0.504 72 R N 1.573 121.947 120.500 -0.209 0.000 2.892 72 R HA 0.504 4.955 4.340 0.185 0.000 0.265 72 R C -0.523 175.666 176.300 -0.186 0.000 1.025 72 R CA -1.123 54.788 56.100 -0.315 0.000 0.982 72 R CB 2.228 32.106 30.300 -0.702 0.000 1.185 72 R HN 0.582 nan 8.270 nan 0.000 0.484 73 E N 0.305 120.543 120.200 0.064 0.000 2.299 73 E HA 0.798 5.259 4.350 0.185 0.000 0.265 73 E C -1.574 175.179 176.600 0.255 0.000 0.911 73 E CA -1.255 55.265 56.400 0.199 0.000 0.789 73 E CB 2.199 32.037 29.700 0.230 0.000 1.246 73 E HN 0.548 nan 8.360 nan 0.000 0.427 74 A N 1.778 124.727 122.820 0.215 0.000 2.549 74 A HA 0.452 4.883 4.320 0.185 0.000 0.297 74 A C -1.553 176.107 177.584 0.126 0.000 1.061 74 A CA -0.956 51.142 52.037 0.102 0.000 0.690 74 A CB 1.459 20.326 19.000 -0.221 0.000 1.287 74 A HN 0.638 nan 8.150 nan 0.000 0.402 75 D N 1.147 121.660 120.400 0.188 0.000 2.382 75 D HA 0.462 5.213 4.640 0.185 0.000 0.245 75 D C 0.005 176.366 176.300 0.102 0.000 1.120 75 D CA 0.541 54.605 54.000 0.106 0.000 0.890 75 D CB 0.624 41.443 40.800 0.032 0.000 1.201 75 D HN 0.286 nan 8.370 nan 0.000 0.433 76 I N 2.301 122.828 120.570 -0.071 0.000 2.603 76 I HA 0.210 4.491 4.170 0.185 0.000 0.300 76 I C 0.509 176.521 176.117 -0.176 0.000 1.017 76 I CA -0.600 60.545 61.300 -0.258 0.000 1.098 76 I CB 1.500 38.980 38.000 -0.867 0.000 1.279 76 I HN 0.360 nan 8.210 nan 0.000 0.437 77 N N 2.374 120.983 118.700 -0.152 0.000 2.800 77 N HA -0.290 4.561 4.740 0.185 0.000 0.250 77 N C -0.463 175.038 175.510 -0.017 0.000 1.078 77 N CA 0.789 53.788 53.050 -0.085 0.000 0.804 77 N CB -1.687 36.753 38.487 -0.077 0.000 1.135 77 N HN 0.669 nan 8.380 nan 0.000 0.565 78 Y N 1.198 121.436 120.300 -0.104 0.000 2.304 78 Y HA 0.426 5.086 4.550 0.183 0.000 0.328 78 Y C 1.817 177.661 175.900 -0.094 0.000 1.123 78 Y CA 1.028 59.078 58.100 -0.083 0.000 1.218 78 Y CB 0.860 39.266 38.460 -0.090 0.000 1.207 78 Y HN 0.175 nan 8.280 nan 0.000 0.495 79 T N -0.456 113.566 114.554 -0.886 0.000 3.115 79 T HA 0.329 4.791 4.350 0.185 0.000 0.256 79 T C 0.075 174.245 174.700 -0.883 0.000 0.970 79 T CA 0.463 62.162 62.100 -0.668 0.000 1.010 79 T CB -0.362 68.305 68.868 -0.335 0.000 1.151 79 T HN 0.697 nan 8.240 nan 0.000 0.479 80 S N -0.700 114.400 115.700 -0.999 0.000 2.611 80 S HA 0.683 5.264 4.470 0.185 0.000 0.268 80 S C 0.244 174.708 174.600 -0.228 0.000 1.156 80 S CA -0.052 57.843 58.200 -0.510 0.000 0.817 80 S CB 1.173 64.243 63.200 -0.217 0.000 1.122 80 S HN 1.787 nan 8.310 nan 0.000 0.466 81 G N 0.519 109.339 108.800 0.034 0.000 2.568 81 G HA2 -0.014 4.057 3.960 0.185 0.000 0.222 81 G HA3 -0.014 4.057 3.960 0.185 0.000 0.222 81 G C -0.590 174.425 174.900 0.192 0.000 1.321 81 G CA -0.374 44.775 45.100 0.080 0.000 0.893 81 G HN 1.171 nan 8.290 nan 0.000 0.569 82 F N 1.724 121.823 119.950 0.248 0.000 2.545 82 F HA 0.424 5.061 4.527 0.184 0.000 0.348 82 F C 1.900 177.910 175.800 0.349 0.000 1.163 82 F CA 0.288 58.453 58.000 0.275 0.000 1.331 82 F CB 0.416 39.530 39.000 0.189 0.000 1.138 82 F HN 0.461 nan 8.300 nan 0.000 0.602 83 R N 1.701 122.478 120.500 0.462 0.000 2.679 83 R HA 0.044 4.496 4.340 0.185 0.000 0.268 83 R C 0.135 176.629 176.300 0.323 0.000 1.044 83 R CA -0.399 55.888 56.100 0.313 0.000 1.105 83 R CB 0.117 30.533 30.300 0.193 0.000 0.989 83 R HN 0.688 nan 8.270 nan 0.000 0.447 84 N N -0.444 118.403 118.700 0.245 0.000 2.531 84 N HA 0.023 4.874 4.740 0.185 0.000 0.301 84 N C 0.150 175.633 175.510 -0.044 0.000 1.310 84 N CA -0.512 52.620 53.050 0.136 0.000 0.949 84 N CB 0.223 38.773 38.487 0.106 0.000 1.111 84 N HN 0.466 nan 8.380 nan 0.000 0.565 85 S N -3.244 112.335 115.700 -0.202 0.000 2.568 85 S HA 0.222 4.803 4.470 0.185 0.000 0.232 85 S C -0.785 173.559 174.600 -0.427 0.000 0.975 85 S CA -0.613 57.188 58.200 -0.665 0.000 0.949 85 S CB -0.494 62.380 63.200 -0.544 0.000 0.829 85 S HN 0.438 nan 8.310 nan 0.000 0.479 86 D N 2.826 123.113 120.400 -0.188 0.000 2.232 86 D HA 0.493 5.245 4.640 0.185 0.000 0.242 86 D C 0.012 176.275 176.300 -0.060 0.000 1.093 86 D CA -0.127 53.850 54.000 -0.038 0.000 0.845 86 D CB 0.849 41.667 40.800 0.029 0.000 1.124 86 D HN 0.150 nan 8.370 nan 0.000 0.467 87 R N 1.861 122.380 120.500 0.032 0.000 2.651 87 R HA 0.497 4.949 4.340 0.185 0.000 0.278 87 R C -0.626 175.842 176.300 0.281 0.000 1.010 87 R CA -0.833 55.294 56.100 0.046 0.000 0.896 87 R CB 2.138 32.374 30.300 -0.107 0.000 1.211 87 R HN 0.425 nan 8.270 nan 0.000 0.456 88 I N 2.796 123.519 120.570 0.255 0.000 2.385 88 I HA 0.264 4.545 4.170 0.185 0.000 0.294 88 I C -0.719 175.607 176.117 0.349 0.000 0.988 88 I CA -0.754 60.765 61.300 0.364 0.000 1.265 88 I CB 0.787 38.967 38.000 0.300 0.000 1.388 88 I HN 0.224 nan 8.210 nan 0.000 0.480 89 L N 8.749 130.200 121.223 0.379 0.000 2.313 89 L HA 0.424 4.875 4.340 0.185 0.000 0.283 89 L C -1.047 176.196 176.870 0.621 0.000 1.013 89 L CA -0.654 54.392 54.840 0.344 0.000 0.816 89 L CB 1.129 43.205 42.059 0.028 0.000 1.236 89 L HN 0.533 nan 8.230 nan 0.000 0.419 90 Y N 0.672 121.248 120.300 0.460 0.000 2.442 90 Y HA 0.703 5.365 4.550 0.188 0.000 0.344 90 Y C 0.046 175.965 175.900 0.031 0.000 0.976 90 Y CA -1.362 56.946 58.100 0.347 0.000 1.040 90 Y CB 1.253 39.881 38.460 0.280 0.000 1.228 90 Y HN 0.561 nan 8.280 nan 0.000 0.451 91 S N 0.733 116.175 115.700 -0.429 0.000 2.693 91 S HA 0.325 4.907 4.470 0.185 0.000 0.276 91 S C 0.772 174.861 174.600 -0.850 0.000 1.192 91 S CA -0.140 57.426 58.200 -1.056 0.000 0.994 91 S CB 1.177 63.383 63.200 -1.656 0.000 1.012 91 S HN 0.934 nan 8.310 nan 0.000 0.550 92 S N 0.185 115.382 115.700 -0.838 0.000 2.442 92 S HA -0.101 4.481 4.470 0.185 0.000 0.236 92 S C 0.696 174.689 174.600 -1.012 0.000 1.007 92 S CA 0.883 58.562 58.200 -0.868 0.000 0.965 92 S CB -0.750 62.136 63.200 -0.524 0.000 0.773 92 S HN 0.894 nan 8.310 nan 0.000 0.504 93 D N -0.734 119.230 120.400 -0.727 0.000 2.388 93 D HA 0.066 4.818 4.640 0.185 0.000 0.221 93 D C -0.325 175.846 176.300 -0.215 0.000 1.133 93 D CA -0.679 53.048 54.000 -0.455 0.000 0.831 93 D CB -1.224 39.443 40.800 -0.222 0.000 0.962 93 D HN 0.621 nan 8.370 nan 0.000 0.502 94 W N 0.331 121.610 121.300 -0.035 0.000 4.034 94 W HA -0.224 4.462 4.660 0.043 0.000 0.345 94 W C -0.498 176.059 176.519 0.063 0.000 1.308 94 W CA -0.571 56.805 57.345 0.052 0.000 0.740 94 W CB -2.402 27.100 29.460 0.071 0.000 2.404 94 W HN 0.032 nan 8.180 nan 0.000 1.353 95 L N 2.267 123.583 121.223 0.155 0.000 2.410 95 L HA 0.257 4.708 4.340 0.185 0.000 0.273 95 L C 0.887 177.999 176.870 0.404 0.000 1.152 95 L CA -0.279 54.714 54.840 0.255 0.000 0.855 95 L CB 0.095 42.357 42.059 0.338 0.000 1.129 95 L HN -0.082 nan 8.230 nan 0.000 0.463 96 I N 3.735 124.494 120.570 0.315 0.000 2.418 96 I HA 0.362 4.644 4.170 0.185 0.000 0.287 96 I C -0.430 175.785 176.117 0.164 0.000 1.008 96 I CA -0.525 60.983 61.300 0.346 0.000 1.104 96 I CB 1.105 39.250 38.000 0.242 0.000 1.264 96 I HN 0.398 nan 8.210 nan 0.000 0.438 97 Y N 4.677 125.147 120.300 0.283 0.000 2.549 97 Y HA 0.582 5.244 4.550 0.187 0.000 0.339 97 Y C 0.309 176.323 175.900 0.190 0.000 1.053 97 Y CA -0.797 57.410 58.100 0.179 0.000 1.105 97 Y CB 2.073 40.579 38.460 0.076 0.000 1.258 97 Y HN 0.493 nan 8.280 nan 0.000 0.478 98 K N -0.636 119.915 120.400 0.253 0.000 2.385 98 K HA 0.795 5.226 4.320 0.185 0.000 0.248 98 K C -1.230 175.438 176.600 0.114 0.000 0.955 98 K CA -0.826 55.548 56.287 0.145 0.000 0.816 98 K CB 2.315 34.616 32.500 -0.332 0.000 1.250 98 K HN 0.547 nan 8.250 nan 0.000 0.434 99 T N -0.067 114.522 114.554 0.059 0.000 2.893 99 T HA 0.348 4.809 4.350 0.185 0.000 0.293 99 T C -0.138 174.491 174.700 -0.119 0.000 1.027 99 T CA -0.430 61.573 62.100 -0.162 0.000 0.988 99 T CB 1.447 70.043 68.868 -0.453 0.000 1.043 99 T HN 0.787 nan 8.240 nan 0.000 0.461 100 T N -0.140 114.323 114.554 -0.150 0.000 3.132 100 T HA 0.267 4.728 4.350 0.185 0.000 0.274 100 T C 0.073 174.684 174.700 -0.149 0.000 1.011 100 T CA -0.144 61.897 62.100 -0.098 0.000 0.899 100 T CB -0.126 68.715 68.868 -0.044 0.000 1.089 100 T HN 0.648 nan 8.240 nan 0.000 0.543 101 D N -0.203 120.076 120.400 -0.201 0.000 2.819 101 D HA 0.125 4.877 4.640 0.185 0.000 0.326 101 D C -0.151 176.113 176.300 -0.061 0.000 1.408 101 D CA -0.754 53.178 54.000 -0.114 0.000 0.811 101 D CB -1.301 39.449 40.800 -0.084 0.000 1.148 101 D HN 0.437 nan 8.370 nan 0.000 0.457 102 H N -0.203 118.739 119.070 -0.213 0.000 2.819 102 H HA -0.246 4.423 4.556 0.188 0.000 0.315 102 H C -0.498 174.800 175.328 -0.049 0.000 1.242 102 H CA 0.888 56.815 56.048 -0.201 0.000 1.157 102 H CB -2.041 27.736 29.762 0.025 0.000 1.451 102 H HN 0.278 nan 8.280 nan 0.000 0.430 103 Y N -3.839 116.377 120.300 -0.140 0.000 4.729 103 Y HA -0.399 4.260 4.550 0.181 0.000 0.239 103 Y C 1.703 177.401 175.900 -0.336 0.000 1.043 103 Y CA 1.191 59.126 58.100 -0.276 0.000 2.045 103 Y CB -2.030 36.526 38.460 0.159 0.000 1.599 103 Y HN 0.587 nan 8.280 nan 0.000 0.655 104 Q N 0.104 119.796 119.800 -0.180 0.000 2.089 104 Q HA 0.019 4.470 4.340 0.185 0.000 0.195 104 Q C 1.219 177.068 176.000 -0.253 0.000 0.963 104 Q CA 1.546 57.279 55.803 -0.118 0.000 0.834 104 Q CB 0.311 29.023 28.738 -0.043 0.000 0.906 104 Q HN 0.574 nan 8.270 nan 0.000 0.452 105 T N -1.982 112.324 114.554 -0.412 0.000 2.893 105 T HA 0.622 5.084 4.350 0.185 0.000 0.291 105 T C -0.940 173.425 174.700 -0.557 0.000 1.028 105 T CA -0.804 61.090 62.100 -0.342 0.000 0.995 105 T CB 1.243 70.028 68.868 -0.138 0.000 1.051 105 T HN -0.048 nan 8.240 nan 0.000 0.470 106 F N 1.263 121.212 119.950 -0.002 0.000 2.551 106 F HA 0.704 5.342 4.527 0.184 0.000 0.316 106 F C 0.673 176.538 175.800 0.109 0.000 1.089 106 F CA -0.607 57.409 58.000 0.028 0.000 0.915 106 F CB 2.730 41.702 39.000 -0.046 0.000 1.186 106 F HN 0.948 nan 8.300 nan 0.000 0.456 107 T N -1.064 113.673 114.554 0.304 0.000 2.906 107 T HA 0.432 4.893 4.350 0.185 0.000 0.295 107 T C -0.898 173.857 174.700 0.091 0.000 1.061 107 T CA -1.198 61.030 62.100 0.213 0.000 1.000 107 T CB 1.970 70.865 68.868 0.046 0.000 1.103 107 T HN 0.615 nan 8.240 nan 0.000 0.486 108 K N 1.559 121.859 120.400 -0.168 0.000 2.368 108 K HA 0.353 4.784 4.320 0.185 0.000 0.282 108 K C 0.661 177.088 176.600 -0.289 0.000 1.035 108 K CA -0.377 55.541 56.287 -0.616 0.000 0.973 108 K CB 0.191 32.387 32.500 -0.508 0.000 0.957 108 K HN 0.751 nan 8.250 nan 0.000 0.474 109 I N 0.068 120.489 120.570 -0.248 0.000 4.456 109 I HA 0.285 4.566 4.170 0.185 0.000 0.329 109 I C 0.181 176.259 176.117 -0.065 0.000 1.313 109 I CA -0.644 60.588 61.300 -0.114 0.000 1.205 109 I CB 0.432 38.391 38.000 -0.069 0.000 1.179 109 I HN 0.282 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.459 120.500 -0.068 0.000 2.786 110 R HA 0.000 4.451 4.340 0.185 0.000 0.208 110 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 110 R CB 0.000 30.324 30.300 0.041 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535