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 1b27_1_C 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 0.000 176.032 176.094 -0.104 0.000 1.182 3 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.855 124.353 120.570 -0.120 0.000 2.347 4 I HA 0.445 4.614 4.170 -0.001 0.000 0.294 4 I C 0.256 176.337 176.117 -0.059 0.000 1.090 4 I CA 0.451 61.702 61.300 -0.081 0.000 1.314 4 I CB -0.107 37.819 38.000 -0.122 0.000 1.423 4 I HN 0.890 nan 8.210 nan 0.000 0.503 5 N N 2.717 121.393 118.700 -0.039 0.000 2.073 5 N HA -0.022 4.717 4.740 -0.001 0.000 0.227 5 N C -0.046 175.430 175.510 -0.057 0.000 1.367 5 N CA -0.329 52.710 53.050 -0.018 0.000 0.775 5 N CB 0.277 38.700 38.487 -0.107 0.000 1.234 5 N HN 0.459 nan 8.380 nan 0.000 0.512 6 T N -3.182 111.340 114.554 -0.053 0.000 2.944 6 T HA 0.500 4.849 4.350 -0.001 0.000 0.284 6 T C 0.945 175.601 174.700 -0.073 0.000 1.010 6 T CA -0.581 61.458 62.100 -0.102 0.000 1.025 6 T CB 0.640 69.499 68.868 -0.015 0.000 1.079 6 T HN -0.158 nan 8.240 nan 0.000 0.516 7 F N 0.714 120.704 119.950 0.066 0.000 2.065 7 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 7 F C 2.400 178.241 175.800 0.068 0.000 1.112 7 F CA 1.990 60.031 58.000 0.068 0.000 1.212 7 F CB -0.713 38.320 39.000 0.056 0.000 0.975 7 F HN 0.693 nan 8.300 nan 0.000 0.476 8 D N -0.472 120.073 120.400 0.242 0.000 2.144 8 D HA -0.058 4.581 4.640 -0.001 0.000 0.200 8 D C 2.464 178.844 176.300 0.135 0.000 0.978 8 D CA 1.358 55.455 54.000 0.161 0.000 0.833 8 D CB -0.661 40.213 40.800 0.122 0.000 0.961 8 D HN 0.184 nan 8.370 nan 0.000 0.470 9 G N 0.190 109.061 108.800 0.117 0.000 2.545 9 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 9 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 9 G C 1.785 176.767 174.900 0.137 0.000 1.218 9 G CA 1.353 46.517 45.100 0.106 0.000 0.787 9 G HN 0.287 nan 8.290 nan 0.000 0.571 10 V N 1.602 121.588 119.914 0.119 0.000 2.427 10 V HA -0.065 4.054 4.120 -0.001 0.000 0.248 10 V C 3.319 179.503 176.094 0.150 0.000 1.051 10 V CA 1.896 64.267 62.300 0.118 0.000 1.048 10 V CB -0.861 31.006 31.823 0.073 0.000 0.666 10 V HN 0.517 nan 8.190 nan 0.000 0.456 11 A N 0.336 123.255 122.820 0.164 0.000 1.883 11 A HA -0.343 3.976 4.320 -0.001 0.000 0.217 11 A C 2.042 179.713 177.584 0.146 0.000 1.186 11 A CA 2.395 54.530 52.037 0.163 0.000 0.624 11 A CB -0.833 18.268 19.000 0.167 0.000 0.822 11 A HN 0.610 nan 8.150 nan 0.000 0.444 12 D N -2.219 118.267 120.400 0.144 0.000 2.106 12 D HA -0.239 4.400 4.640 -0.001 0.000 0.191 12 D C 1.778 178.172 176.300 0.157 0.000 0.997 12 D CA 1.846 55.922 54.000 0.126 0.000 0.834 12 D CB -0.237 40.639 40.800 0.125 0.000 0.956 12 D HN 0.508 nan 8.370 nan 0.000 0.448 13 Y N 0.560 120.911 120.300 0.086 0.000 2.114 13 Y HA -0.107 4.443 4.550 -0.001 0.000 0.284 13 Y C 2.079 178.041 175.900 0.104 0.000 1.143 13 Y CA 1.387 59.567 58.100 0.132 0.000 1.135 13 Y CB -0.359 38.135 38.460 0.057 0.000 0.980 13 Y HN 0.033 nan 8.280 nan 0.000 0.499 14 L N 0.039 121.411 121.223 0.248 0.000 2.013 14 L HA -0.342 3.997 4.340 -0.001 0.000 0.212 14 L C 2.660 179.503 176.870 -0.044 0.000 1.073 14 L CA 2.163 57.048 54.840 0.075 0.000 0.753 14 L CB -0.704 41.381 42.059 0.044 0.000 0.890 14 L HN 0.332 nan 8.230 nan 0.000 0.432 15 Q N -0.891 118.928 119.800 0.032 0.000 2.167 15 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 15 Q C 1.944 177.896 176.000 -0.080 0.000 0.970 15 Q CA 1.935 57.755 55.803 0.028 0.000 0.855 15 Q CB 0.123 28.896 28.738 0.059 0.000 0.911 15 Q HN 0.474 nan 8.270 nan 0.000 0.438 16 T N -0.742 113.718 114.554 -0.156 0.000 2.814 16 T HA -0.066 4.283 4.350 -0.001 0.000 0.254 16 T C 0.899 175.257 174.700 -0.569 0.000 1.037 16 T CA 1.107 62.989 62.100 -0.363 0.000 1.143 16 T CB -0.232 68.418 68.868 -0.363 0.000 0.866 16 T HN 0.352 nan 8.240 nan 0.000 0.431 17 Y N 0.047 120.067 120.300 -0.467 0.000 2.500 17 Y HA 0.261 4.810 4.550 -0.001 0.000 0.270 17 Y C 0.647 176.344 175.900 -0.339 0.000 1.134 17 Y CA -0.327 57.512 58.100 -0.435 0.000 1.293 17 Y CB -0.433 37.709 38.460 -0.530 0.000 1.063 17 Y HN 0.394 nan 8.280 nan 0.000 0.534 18 H N 0.961 119.710 119.070 -0.536 0.000 2.672 18 H HA -0.201 4.355 4.556 -0.001 0.000 0.325 18 H C -0.234 174.907 175.328 -0.310 0.000 1.158 18 H CA 0.678 56.079 56.048 -1.077 0.000 1.134 18 H CB -1.306 27.774 29.762 -1.137 0.000 1.553 18 H HN 0.440 nan 8.280 nan 0.000 0.419 19 K N -0.942 119.489 120.400 0.051 0.000 2.711 19 K HA 0.544 4.863 4.320 -0.001 0.000 0.294 19 K C -1.345 175.373 176.600 0.197 0.000 1.037 19 K CA -1.066 55.354 56.287 0.222 0.000 0.858 19 K CB 1.339 33.969 32.500 0.216 0.000 1.521 19 K HN 0.014 nan 8.250 nan 0.000 0.386 20 L N 1.522 122.809 121.223 0.106 0.000 2.421 20 L HA 0.504 4.844 4.340 -0.001 0.000 0.263 20 L C -1.918 174.916 176.870 -0.060 0.000 1.122 20 L CA -2.070 52.755 54.840 -0.025 0.000 0.804 20 L CB 0.719 42.682 42.059 -0.159 0.000 1.150 20 L HN 0.633 nan 8.230 nan 0.000 0.457 21 P HA 0.011 nan 4.420 nan 0.000 0.271 21 P C -0.655 176.519 177.300 -0.210 0.000 1.244 21 P CA -0.221 62.396 63.100 -0.806 0.000 0.793 21 P CB 0.534 31.691 31.700 -0.904 0.000 0.984 22 D N -0.219 120.057 120.400 -0.206 0.000 2.363 22 D HA -0.074 4.565 4.640 -0.001 0.000 0.226 22 D C 1.159 177.404 176.300 -0.093 0.000 1.020 22 D CA 0.613 54.561 54.000 -0.087 0.000 0.892 22 D CB -0.542 40.216 40.800 -0.070 0.000 0.900 22 D HN 0.461 nan 8.370 nan 0.000 0.531 23 N N -0.072 118.531 118.700 -0.160 0.000 2.322 23 N HA -0.121 4.618 4.740 -0.001 0.000 0.194 23 N C -0.282 175.015 175.510 -0.355 0.000 1.126 23 N CA -0.121 52.776 53.050 -0.254 0.000 0.845 23 N CB -0.106 38.180 38.487 -0.335 0.000 0.976 23 N HN 0.111 nan 8.380 nan 0.000 0.475 24 Y N 1.396 121.644 120.300 -0.087 0.000 2.387 24 Y HA 0.548 5.097 4.550 -0.002 0.000 0.330 24 Y C 0.610 176.484 175.900 -0.044 0.000 1.133 24 Y CA -1.055 57.008 58.100 -0.062 0.000 1.152 24 Y CB 1.489 39.923 38.460 -0.043 0.000 1.215 24 Y HN -0.021 nan 8.280 nan 0.000 0.466 25 I N -0.613 120.020 120.570 0.105 0.000 2.656 25 I HA 0.558 4.727 4.170 -0.001 0.000 0.292 25 I C -0.175 175.965 176.117 0.037 0.000 1.144 25 I CA -1.108 60.221 61.300 0.048 0.000 1.038 25 I CB 2.074 40.067 38.000 -0.011 0.000 1.244 25 I HN 0.582 nan 8.210 nan 0.000 0.420 26 T N 1.181 115.769 114.554 0.057 0.000 2.748 26 T HA 0.268 4.617 4.350 -0.001 0.000 0.304 26 T C 0.823 175.552 174.700 0.048 0.000 1.041 26 T CA -0.190 61.947 62.100 0.062 0.000 1.033 26 T CB 1.030 69.947 68.868 0.081 0.000 0.995 26 T HN 0.828 nan 8.240 nan 0.000 0.536 27 K N 0.273 120.731 120.400 0.097 0.000 2.097 27 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 27 K C 2.683 179.447 176.600 0.273 0.000 1.050 27 K CA 1.194 57.614 56.287 0.223 0.000 0.938 27 K CB -0.400 32.301 32.500 0.336 0.000 0.718 27 K HN 0.550 nan 8.250 nan 0.000 0.442 28 S N 0.603 116.406 115.700 0.172 0.000 2.406 28 S HA -0.163 4.307 4.470 -0.001 0.000 0.228 28 S C 2.279 176.955 174.600 0.127 0.000 1.020 28 S CA 1.511 59.796 58.200 0.141 0.000 0.965 28 S CB -0.097 63.162 63.200 0.098 0.000 0.798 28 S HN 0.484 nan 8.310 nan 0.000 0.488 29 E N 0.778 121.041 120.200 0.106 0.000 2.072 29 E HA 0.114 4.463 4.350 -0.001 0.000 0.191 29 E C 2.124 178.782 176.600 0.098 0.000 0.985 29 E CA 1.408 57.858 56.400 0.083 0.000 0.801 29 E CB -1.215 nan 29.700 nan 0.000 0.750 29 E HN 0.718 nan 8.360 nan 0.000 0.452 30 A N 0.344 123.235 122.820 0.117 0.000 1.929 30 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 30 A C 2.319 180.091 177.584 0.313 0.000 1.176 30 A CA 1.580 53.711 52.037 0.156 0.000 0.628 30 A CB -0.230 18.762 19.000 -0.013 0.000 0.816 30 A HN 0.524 nan 8.150 nan 0.000 0.444 31 Q N -0.570 119.445 119.800 0.359 0.000 2.170 31 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 31 Q C 2.156 178.243 176.000 0.145 0.000 0.976 31 Q CA 1.214 57.167 55.803 0.250 0.000 0.858 31 Q CB -0.339 28.504 28.738 0.177 0.000 0.907 31 Q HN 0.678 nan 8.270 nan 0.000 0.433 32 A N 0.341 123.236 122.820 0.125 0.000 2.167 32 A HA 0.079 4.398 4.320 -0.001 0.000 0.214 32 A C 2.013 179.646 177.584 0.081 0.000 1.151 32 A CA 1.154 53.242 52.037 0.085 0.000 0.735 32 A CB -0.589 18.453 19.000 0.071 0.000 0.802 32 A HN 0.348 nan 8.150 nan 0.000 0.467 33 L N -2.746 118.540 121.223 0.104 0.000 2.585 33 L HA 0.549 4.888 4.340 -0.001 0.000 0.226 33 L C 1.789 178.722 176.870 0.105 0.000 1.113 33 L CA 1.137 56.032 54.840 0.091 0.000 0.876 33 L CB -1.395 nan 42.059 nan 0.000 1.072 33 L HN 1.265 nan 8.230 nan 0.000 0.468 34 G N -2.600 106.275 108.800 0.125 0.000 2.179 34 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.220 34 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.220 34 G C -0.019 174.977 174.900 0.160 0.000 0.990 34 G CA -0.031 45.135 45.100 0.109 0.000 0.646 34 G HN 1.588 nan 8.290 nan 0.000 0.517 35 W N 1.464 122.779 121.300 0.025 0.000 2.347 35 W HA 0.456 5.116 4.660 -0.001 0.000 0.333 35 W C -0.250 176.289 176.519 0.034 0.000 1.383 35 W CA -0.075 57.288 57.345 0.029 0.000 1.283 35 W CB 0.625 30.101 29.460 0.026 0.000 1.253 35 W HN 0.299 nan 8.180 nan 0.000 0.563 36 V N 9.750 129.450 119.914 -0.357 0.000 2.305 36 V HA 0.283 4.402 4.120 -0.001 0.000 0.275 36 V C 1.204 176.918 176.094 -0.633 0.000 1.020 36 V CA -0.004 62.016 62.300 -0.467 0.000 0.811 36 V CB 0.287 32.014 31.823 -0.159 0.000 1.031 36 V HN 0.926 nan 8.190 nan 0.000 0.439 37 A N 4.273 126.448 122.820 -1.076 0.000 1.909 37 A HA -0.244 4.075 4.320 -0.001 0.000 0.221 37 A C 2.265 179.808 177.584 -0.068 0.000 1.223 37 A CA 2.841 54.509 52.037 -0.615 0.000 0.658 37 A CB -0.601 18.097 19.000 -0.504 0.000 0.831 37 A HN 1.193 nan 8.150 nan 0.000 0.462 38 S N -1.949 113.706 115.700 -0.075 0.000 2.607 38 S HA 0.032 4.501 4.470 -0.001 0.000 0.224 38 S C 1.353 176.075 174.600 0.203 0.000 0.969 38 S CA 1.078 59.309 58.200 0.052 0.000 0.927 38 S CB 0.031 63.219 63.200 -0.018 0.000 0.772 38 S HN 0.398 nan 8.310 nan 0.000 0.533 39 K N 0.310 120.807 120.400 0.162 0.000 2.354 39 K HA 0.429 4.748 4.320 -0.001 0.000 0.194 39 K C 1.277 177.978 176.600 0.169 0.000 1.045 39 K CA 0.379 56.768 56.287 0.171 0.000 1.026 39 K CB -0.403 32.136 32.500 0.066 0.000 0.866 39 K HN 0.815 nan 8.250 nan 0.000 0.530 40 G N 3.661 112.620 108.800 0.265 0.000 2.356 40 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.296 40 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.296 40 G C 0.121 175.078 174.900 0.096 0.000 1.022 40 G CA 0.634 45.834 45.100 0.167 0.000 0.961 40 G HN 0.575 nan 8.290 nan 0.000 0.510 41 N N -0.524 118.303 118.700 0.211 0.000 2.321 41 N HA 0.228 4.967 4.740 -0.001 0.000 0.242 41 N C 1.571 177.228 175.510 0.245 0.000 1.141 41 N CA 0.022 53.171 53.050 0.166 0.000 0.864 41 N CB 0.305 38.866 38.487 0.124 0.000 1.100 41 N HN 0.396 nan 8.380 nan 0.000 0.510 42 L N 0.986 122.404 121.223 0.324 0.000 2.012 42 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 42 L C 2.107 179.038 176.870 0.101 0.000 1.073 42 L CA 1.955 56.884 54.840 0.149 0.000 0.748 42 L CB -0.906 41.052 42.059 -0.168 0.000 0.891 42 L HN 0.286 nan 8.230 nan 0.000 0.431 43 A N -1.341 121.550 122.820 0.118 0.000 2.168 43 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 43 A C 1.800 179.394 177.584 0.016 0.000 1.152 43 A CA 1.398 53.458 52.037 0.037 0.000 0.716 43 A CB -0.632 18.349 19.000 -0.031 0.000 0.794 43 A HN 0.566 nan 8.150 nan 0.000 0.465 44 D N -0.127 120.296 120.400 0.039 0.000 2.120 44 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 44 D C 2.232 178.554 176.300 0.036 0.000 0.972 44 D CA 1.929 55.946 54.000 0.028 0.000 0.837 44 D CB -0.559 40.262 40.800 0.035 0.000 0.989 44 D HN 0.439 nan 8.370 nan 0.000 0.469 45 V N -1.452 118.499 119.914 0.063 0.000 2.871 45 V HA 0.349 4.468 4.120 -0.001 0.000 0.256 45 V C 0.930 177.049 176.094 0.042 0.000 1.082 45 V CA 0.998 63.337 62.300 0.064 0.000 1.105 45 V CB -0.482 31.408 31.823 0.111 0.000 0.713 45 V HN 0.126 nan 8.190 nan 0.000 0.473 46 A N 0.728 123.564 122.820 0.026 0.000 3.158 46 A HA 0.709 5.028 4.320 -0.001 0.000 0.302 46 A C -3.007 174.565 177.584 -0.019 0.000 1.162 46 A CA -1.129 50.906 52.037 -0.002 0.000 0.824 46 A CB 0.259 19.250 19.000 -0.015 0.000 1.322 46 A HN 0.340 nan 8.150 nan 0.000 0.510 47 P HA 0.303 nan 4.420 nan 0.000 0.265 47 P C 1.274 178.538 177.300 -0.059 0.000 1.193 47 P CA 2.097 65.174 63.100 -0.038 0.000 0.765 47 P CB 0.846 32.525 31.700 -0.036 0.000 0.823 48 G N 1.047 109.799 108.800 -0.079 0.000 2.184 48 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 48 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 48 G C 0.180 175.002 174.900 -0.131 0.000 0.975 48 G CA 0.089 45.125 45.100 -0.107 0.000 0.642 48 G HN 0.501 nan 8.290 nan 0.000 0.536 49 K N 0.612 120.950 120.400 -0.104 0.000 2.087 49 K HA 0.766 5.085 4.320 -0.001 0.000 0.255 49 K C 0.003 176.534 176.600 -0.115 0.000 0.988 49 K CA -0.237 55.963 56.287 -0.145 0.000 0.915 49 K CB 1.597 34.029 32.500 -0.114 0.000 1.043 49 K HN 0.177 nan 8.250 nan 0.000 0.457 50 S N 0.887 116.435 115.700 -0.253 0.000 2.569 50 S HA 0.456 4.925 4.470 -0.001 0.000 0.280 50 S C -0.246 174.254 174.600 -0.167 0.000 1.111 50 S CA -0.855 57.212 58.200 -0.222 0.000 0.887 50 S CB 1.230 64.269 63.200 -0.269 0.000 1.095 50 S HN 0.304 nan 8.310 nan 0.000 0.476 51 I N 2.573 123.004 120.570 -0.233 0.000 2.598 51 I HA 0.463 4.633 4.170 -0.001 0.000 0.284 51 I C 0.948 177.163 176.117 0.164 0.000 1.140 51 I CA 0.694 61.904 61.300 -0.150 0.000 1.420 51 I CB -0.494 37.340 38.000 -0.277 0.000 1.387 51 I HN 0.822 nan 8.210 nan 0.000 0.553 52 G N 2.720 111.642 108.800 0.203 0.000 2.616 52 G HA2 0.526 4.486 3.960 -0.001 0.000 0.294 52 G HA3 0.526 4.486 3.960 -0.001 0.000 0.294 52 G C 0.030 174.995 174.900 0.108 0.000 1.489 52 G CA 0.118 45.305 45.100 0.145 0.000 0.836 52 G HN 0.957 nan 8.290 nan 0.000 0.527 53 G N -0.112 108.755 108.800 0.112 0.000 2.195 53 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.224 53 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.224 53 G C 0.036 175.004 174.900 0.114 0.000 0.990 53 G CA 0.381 45.578 45.100 0.161 0.000 0.639 53 G HN 0.806 nan 8.290 nan 0.000 0.514 54 D N 0.420 120.880 120.400 0.099 0.000 2.357 54 D HA 0.344 4.983 4.640 -0.001 0.000 0.242 54 D C 1.128 177.470 176.300 0.070 0.000 1.153 54 D CA -0.060 53.992 54.000 0.087 0.000 0.918 54 D CB 0.963 41.827 40.800 0.108 0.000 1.181 54 D HN 0.276 nan 8.370 nan 0.000 0.435 55 I N 1.307 121.911 120.570 0.058 0.000 2.683 55 I HA -0.099 4.070 4.170 -0.001 0.000 0.286 55 I C 0.241 176.424 176.117 0.110 0.000 1.175 55 I CA 0.304 61.632 61.300 0.045 0.000 1.429 55 I CB 0.081 38.089 38.000 0.013 0.000 1.371 55 I HN 0.158 nan 8.210 nan 0.000 0.569 56 F N 6.004 125.926 119.950 -0.046 0.000 2.388 56 F HA 0.300 4.826 4.527 -0.001 0.000 0.358 56 F C 0.996 176.759 175.800 -0.062 0.000 1.122 56 F CA -0.339 57.628 58.000 -0.055 0.000 1.056 56 F CB 1.259 40.231 39.000 -0.047 0.000 1.155 56 F HN 0.407 nan 8.300 nan 0.000 0.461 57 S N 4.027 119.361 115.700 -0.609 0.000 2.603 57 S HA -0.061 4.409 4.470 -0.001 0.000 0.220 57 S C 0.578 174.780 174.600 -0.664 0.000 0.967 57 S CA 0.279 58.193 58.200 -0.477 0.000 0.920 57 S CB -0.808 62.204 63.200 -0.314 0.000 0.773 57 S HN 0.776 nan 8.310 nan 0.000 0.529 58 N N 1.981 119.906 118.700 -1.291 0.000 2.707 58 N HA -0.214 4.526 4.740 -0.001 0.000 0.253 58 N C 0.634 175.841 175.510 -0.505 0.000 0.998 58 N CA 0.292 52.819 53.050 -0.871 0.000 0.751 58 N CB -1.056 37.106 38.487 -0.541 0.000 0.920 58 N HN 0.488 nan 8.380 nan 0.000 0.539 59 R N 0.086 120.284 120.500 -0.504 0.000 2.170 59 R HA -0.121 4.218 4.340 -0.001 0.000 0.242 59 R C 0.893 177.082 176.300 -0.184 0.000 1.145 59 R CA 1.562 57.484 56.100 -0.296 0.000 0.984 59 R CB -0.022 30.113 30.300 -0.276 0.000 0.869 59 R HN 0.493 nan 8.270 nan 0.000 0.455 60 E N -0.765 119.347 120.200 -0.147 0.000 2.474 60 E HA 0.088 4.437 4.350 -0.001 0.000 0.195 60 E C 0.859 177.408 176.600 -0.085 0.000 1.039 60 E CA 0.550 56.903 56.400 -0.078 0.000 0.881 60 E CB 1.050 30.742 29.700 -0.013 0.000 0.970 60 E HN 0.488 nan 8.360 nan 0.000 0.486 61 G N 2.580 111.295 108.800 -0.142 0.000 2.153 61 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.252 61 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.252 61 G C 0.953 175.764 174.900 -0.148 0.000 0.994 61 G CA 0.863 45.880 45.100 -0.139 0.000 0.698 61 G HN 0.269 nan 8.290 nan 0.000 0.521 62 K N -0.805 119.499 120.400 -0.159 0.000 2.062 62 K HA 0.162 4.482 4.320 -0.001 0.000 0.205 62 K C 1.441 177.825 176.600 -0.360 0.000 1.051 62 K CA 0.630 56.840 56.287 -0.128 0.000 0.941 62 K CB -0.015 32.577 32.500 0.153 0.000 0.719 62 K HN 0.471 nan 8.250 nan 0.000 0.440 63 L N 3.004 123.810 121.223 -0.695 0.000 2.395 63 L HA 0.179 4.518 4.340 -0.001 0.000 0.269 63 L C -2.098 174.469 176.870 -0.505 0.000 1.133 63 L CA -2.270 51.962 54.840 -1.014 0.000 0.812 63 L CB 0.144 41.036 42.059 -1.946 0.000 1.125 63 L HN -0.004 nan 8.230 nan 0.000 0.452 64 P HA 0.082 nan 4.420 nan 0.000 0.271 64 P C -0.309 177.125 177.300 0.223 0.000 1.220 64 P CA -0.109 63.009 63.100 0.030 0.000 0.768 64 P CB 0.858 32.620 31.700 0.105 0.000 0.848 65 G N 1.396 110.274 108.800 0.130 0.000 2.412 65 G HA2 0.684 4.643 3.960 -0.001 0.000 0.318 65 G HA3 0.684 4.643 3.960 -0.001 0.000 0.318 65 G C -0.869 174.077 174.900 0.077 0.000 1.146 65 G CA -0.351 44.834 45.100 0.143 0.000 0.882 65 G HN 0.723 nan 8.290 nan 0.000 0.501 66 K N -0.751 119.673 120.400 0.040 0.000 2.546 66 K HA 0.851 5.170 4.320 -0.001 0.000 0.264 66 K C 0.151 176.738 176.600 -0.022 0.000 0.937 66 K CA -0.058 56.229 56.287 0.000 0.000 0.833 66 K CB 0.795 33.283 32.500 -0.021 0.000 1.378 66 K HN 1.901 nan 8.250 nan 0.000 0.432 67 S N -0.041 115.648 115.700 -0.020 0.000 2.596 67 S HA 0.447 4.916 4.470 -0.001 0.000 0.298 67 S C 1.648 176.222 174.600 -0.044 0.000 1.255 67 S CA 1.563 59.747 58.200 -0.026 0.000 1.083 67 S CB -0.811 62.377 63.200 -0.019 0.000 0.837 67 S HN 2.468 nan 8.310 nan 0.000 0.499 68 G N 1.853 110.622 108.800 -0.053 0.000 2.253 68 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.251 68 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.251 68 G C 0.414 175.242 174.900 -0.119 0.000 0.998 68 G CA 0.393 45.450 45.100 -0.072 0.000 0.621 68 G HN 1.030 nan 8.290 nan 0.000 0.524 69 R N 2.016 122.429 120.500 -0.144 0.000 2.316 69 R HA 0.488 4.827 4.340 -0.001 0.000 0.314 69 R C 0.477 176.609 176.300 -0.280 0.000 1.069 69 R CA 0.790 56.732 56.100 -0.263 0.000 0.959 69 R CB 0.201 30.331 30.300 -0.283 0.000 0.987 69 R HN 0.394 nan 8.270 nan 0.000 0.446 70 T N 0.739 115.069 114.554 -0.373 0.000 2.932 70 T HA 0.510 4.859 4.350 -0.001 0.000 0.289 70 T C -0.754 173.655 174.700 -0.485 0.000 1.039 70 T CA -0.820 61.114 62.100 -0.276 0.000 1.024 70 T CB 1.129 69.891 68.868 -0.178 0.000 1.090 70 T HN 0.574 nan 8.240 nan 0.000 0.496 71 W N 0.229 121.423 121.300 -0.176 0.000 2.689 71 W HA 0.745 5.404 4.660 -0.001 0.000 0.340 71 W C 0.493 176.869 176.519 -0.238 0.000 1.060 71 W CA -0.977 56.250 57.345 -0.197 0.000 1.218 71 W CB 1.963 31.408 29.460 -0.025 0.000 1.410 71 W HN 0.555 nan 8.180 nan 0.000 0.528 72 R N 1.101 121.452 120.500 -0.248 0.000 2.867 72 R HA 0.533 4.872 4.340 -0.001 0.000 0.268 72 R C -0.896 175.181 176.300 -0.373 0.000 1.014 72 R CA -1.097 54.754 56.100 -0.416 0.000 0.946 72 R CB 2.730 32.573 30.300 -0.763 0.000 1.208 72 R HN 0.654 nan 8.270 nan 0.000 0.477 73 E N 0.235 120.367 120.200 -0.114 0.000 2.408 73 E HA 0.795 5.144 4.350 -0.001 0.000 0.275 73 E C -1.796 174.871 176.600 0.111 0.000 0.935 73 E CA -1.206 55.193 56.400 -0.002 0.000 0.775 73 E CB 2.277 31.970 29.700 -0.012 0.000 1.277 73 E HN 0.567 nan 8.360 nan 0.000 0.455 74 A N 1.705 124.590 122.820 0.109 0.000 2.549 74 A HA 0.514 4.833 4.320 -0.001 0.000 0.297 74 A C -1.553 176.086 177.584 0.093 0.000 1.061 74 A CA -0.931 51.124 52.037 0.030 0.000 0.690 74 A CB 1.490 20.312 19.000 -0.296 0.000 1.287 74 A HN 0.629 nan 8.150 nan 0.000 0.402 75 D N 0.898 121.398 120.400 0.168 0.000 2.341 75 D HA 0.485 5.124 4.640 -0.001 0.000 0.245 75 D C -0.039 176.338 176.300 0.129 0.000 1.106 75 D CA 0.396 54.470 54.000 0.123 0.000 0.905 75 D CB 0.707 41.546 40.800 0.064 0.000 1.202 75 D HN 0.286 nan 8.370 nan 0.000 0.426 76 I N 1.942 122.501 120.570 -0.018 0.000 2.603 76 I HA 0.183 4.352 4.170 -0.001 0.000 0.300 76 I C 0.306 176.333 176.117 -0.150 0.000 1.017 76 I CA -0.578 60.607 61.300 -0.192 0.000 1.098 76 I CB 1.458 39.029 38.000 -0.716 0.000 1.279 76 I HN 0.351 nan 8.210 nan 0.000 0.437 77 N N 2.710 121.323 118.700 -0.145 0.000 2.741 77 N HA -0.290 4.449 4.740 -0.001 0.000 0.250 77 N C -0.667 174.843 175.510 0.000 0.000 1.115 77 N CA 0.723 53.722 53.050 -0.086 0.000 0.724 77 N CB -1.758 36.677 38.487 -0.088 0.000 1.090 77 N HN 0.604 nan 8.380 nan 0.000 0.558 78 Y N 0.863 121.105 120.300 -0.097 0.000 2.313 78 Y HA 0.484 5.033 4.550 -0.002 0.000 0.332 78 Y C 1.746 177.585 175.900 -0.101 0.000 1.071 78 Y CA 0.649 58.700 58.100 -0.082 0.000 1.169 78 Y CB 0.890 39.301 38.460 -0.082 0.000 1.192 78 Y HN 0.168 nan 8.280 nan 0.000 0.487 79 T N 0.594 114.643 114.554 -0.842 0.000 3.098 79 T HA 0.647 4.997 4.350 -0.001 0.000 0.246 79 T C 0.471 174.580 174.700 -0.984 0.000 0.983 79 T CA 0.462 62.141 62.100 -0.700 0.000 1.094 79 T CB -0.363 68.288 68.868 -0.361 0.000 1.035 79 T HN 0.858 nan 8.240 nan 0.000 0.456 80 S N -1.000 114.053 115.700 -1.078 0.000 2.578 80 S HA 0.690 5.159 4.470 -0.001 0.000 0.272 80 S C 0.370 174.805 174.600 -0.274 0.000 1.145 80 S CA -0.134 57.711 58.200 -0.593 0.000 0.835 80 S CB 0.707 63.726 63.200 -0.301 0.000 1.104 80 S HN 1.595 nan 8.310 nan 0.000 0.458 81 G N 0.654 109.419 108.800 -0.059 0.000 2.499 81 G HA2 0.202 4.161 3.960 -0.001 0.000 0.232 81 G HA3 0.202 4.161 3.960 -0.001 0.000 0.232 81 G C -0.377 174.564 174.900 0.068 0.000 1.251 81 G CA -0.112 44.894 45.100 -0.158 0.000 0.917 81 G HN 1.374 nan 8.290 nan 0.000 0.580 82 F N 2.014 122.099 119.950 0.225 0.000 2.444 82 F HA 0.557 5.083 4.527 -0.001 0.000 0.331 82 F C 1.799 177.737 175.800 0.230 0.000 1.167 82 F CA -0.084 58.038 58.000 0.203 0.000 1.262 82 F CB 0.380 39.451 39.000 0.118 0.000 1.196 82 F HN 0.462 nan 8.300 nan 0.000 0.583 83 R N 1.419 122.127 120.500 0.347 0.000 2.641 83 R HA 0.163 4.503 4.340 -0.001 0.000 0.269 83 R C 0.165 176.558 176.300 0.155 0.000 1.074 83 R CA -0.559 55.643 56.100 0.170 0.000 1.133 83 R CB 0.382 30.733 30.300 0.084 0.000 1.029 83 R HN 0.722 nan 8.270 nan 0.000 0.488 84 N N -0.702 118.075 118.700 0.129 0.000 2.620 84 N HA 0.011 4.750 4.740 -0.001 0.000 0.307 84 N C 0.310 175.822 175.510 0.004 0.000 1.316 84 N CA -0.547 52.547 53.050 0.073 0.000 0.931 84 N CB 0.214 38.760 38.487 0.097 0.000 1.116 84 N HN 0.439 nan 8.380 nan 0.000 0.573 85 S N -2.763 112.932 115.700 -0.009 0.000 2.557 85 S HA 0.201 4.670 4.470 -0.001 0.000 0.223 85 S C -0.835 173.764 174.600 -0.003 0.000 0.969 85 S CA -0.575 57.611 58.200 -0.024 0.000 0.927 85 S CB -0.535 62.647 63.200 -0.029 0.000 0.806 85 S HN 0.469 nan 8.310 nan 0.000 0.489 86 D N 2.235 122.651 120.400 0.027 0.000 2.193 86 D HA 0.567 5.206 4.640 -0.001 0.000 0.244 86 D C -0.139 176.182 176.300 0.036 0.000 1.064 86 D CA -0.278 53.771 54.000 0.082 0.000 0.845 86 D CB 1.088 41.940 40.800 0.085 0.000 1.148 86 D HN 0.099 nan 8.370 nan 0.000 0.464 87 R N 1.341 121.904 120.500 0.105 0.000 2.698 87 R HA 0.547 4.886 4.340 -0.001 0.000 0.275 87 R C -0.774 175.690 176.300 0.272 0.000 1.001 87 R CA -0.782 55.373 56.100 0.090 0.000 0.896 87 R CB 2.128 32.382 30.300 -0.077 0.000 1.218 87 R HN 0.483 nan 8.270 nan 0.000 0.462 88 I N 3.045 123.747 120.570 0.221 0.000 2.441 88 I HA 0.413 4.582 4.170 -0.001 0.000 0.295 88 I C -0.969 175.301 176.117 0.255 0.000 0.994 88 I CA -0.838 60.645 61.300 0.305 0.000 1.144 88 I CB 0.963 39.133 38.000 0.283 0.000 1.314 88 I HN 0.261 nan 8.210 nan 0.000 0.445 89 L N 8.360 129.753 121.223 0.284 0.000 2.362 89 L HA 0.471 4.811 4.340 -0.001 0.000 0.275 89 L C -1.249 175.910 176.870 0.481 0.000 0.998 89 L CA -0.808 54.147 54.840 0.191 0.000 0.820 89 L CB 1.096 43.068 42.059 -0.145 0.000 1.270 89 L HN 0.591 nan 8.230 nan 0.000 0.415 90 Y N 0.202 120.691 120.300 0.315 0.000 2.457 90 Y HA 0.692 5.241 4.550 -0.001 0.000 0.343 90 Y C 0.067 175.898 175.900 -0.114 0.000 0.994 90 Y CA -1.288 56.933 58.100 0.203 0.000 1.031 90 Y CB 1.339 39.885 38.460 0.143 0.000 1.246 90 Y HN 0.617 nan 8.280 nan 0.000 0.449 91 S N 0.838 116.214 115.700 -0.539 0.000 2.707 91 S HA 0.330 4.799 4.470 -0.001 0.000 0.276 91 S C 0.800 174.797 174.600 -1.007 0.000 1.179 91 S CA -0.075 57.411 58.200 -1.188 0.000 0.992 91 S CB 1.095 63.235 63.200 -1.766 0.000 1.030 91 S HN 0.993 nan 8.310 nan 0.000 0.554 92 S N 0.001 115.156 115.700 -0.908 0.000 2.481 92 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 92 S C 0.631 174.756 174.600 -0.792 0.000 0.996 92 S CA 0.641 58.351 58.200 -0.816 0.000 0.942 92 S CB -0.668 62.245 63.200 -0.479 0.000 0.768 92 S HN 0.889 nan 8.310 nan 0.000 0.520 93 D N -0.782 119.247 120.400 -0.619 0.000 2.463 93 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 93 D C -0.438 175.759 176.300 -0.172 0.000 1.174 93 D CA -0.782 53.036 54.000 -0.304 0.000 0.829 93 D CB -1.233 39.471 40.800 -0.161 0.000 0.993 93 D HN 0.537 nan 8.370 nan 0.000 0.497 94 W N 0.475 121.653 121.300 -0.204 0.000 4.706 94 W HA -0.226 4.434 4.660 -0.001 0.000 0.366 94 W C -0.441 176.052 176.519 -0.044 0.000 1.382 94 W CA -0.380 56.868 57.345 -0.162 0.000 0.832 94 W CB -2.243 27.011 29.460 -0.344 0.000 2.504 94 W HN 0.077 nan 8.180 nan 0.000 1.403 95 L N 1.498 122.757 121.223 0.061 0.000 2.367 95 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 95 L C 0.908 177.987 176.870 0.347 0.000 1.129 95 L CA -0.227 54.733 54.840 0.200 0.000 0.839 95 L CB 0.281 42.497 42.059 0.262 0.000 1.133 95 L HN -0.032 nan 8.230 nan 0.000 0.453 96 I N 2.951 123.716 120.570 0.326 0.000 2.465 96 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 96 I C -0.974 175.289 176.117 0.244 0.000 1.014 96 I CA -0.615 60.904 61.300 0.366 0.000 1.093 96 I CB 1.801 39.963 38.000 0.270 0.000 1.267 96 I HN 0.401 nan 8.210 nan 0.000 0.431 97 Y N 4.403 124.857 120.300 0.257 0.000 2.638 97 Y HA 0.561 5.111 4.550 -0.001 0.000 0.339 97 Y C -0.360 175.644 175.900 0.174 0.000 1.084 97 Y CA -0.855 57.344 58.100 0.165 0.000 1.068 97 Y CB 2.269 40.769 38.460 0.067 0.000 1.294 97 Y HN 0.440 nan 8.280 nan 0.000 0.480 98 K N -0.511 120.065 120.400 0.294 0.000 2.480 98 K HA 0.829 5.148 4.320 -0.001 0.000 0.258 98 K C -1.579 175.118 176.600 0.162 0.000 0.990 98 K CA -0.847 55.554 56.287 0.190 0.000 0.857 98 K CB 2.516 34.870 32.500 -0.244 0.000 1.384 98 K HN 0.598 nan 8.250 nan 0.000 0.446 99 T N -0.457 114.144 114.554 0.079 0.000 2.933 99 T HA 0.322 4.671 4.350 -0.001 0.000 0.305 99 T C -0.141 174.538 174.700 -0.036 0.000 1.092 99 T CA -0.314 61.704 62.100 -0.138 0.000 1.008 99 T CB 1.573 70.163 68.868 -0.463 0.000 1.102 99 T HN 0.765 nan 8.240 nan 0.000 0.469 100 T N -0.367 114.148 114.554 -0.065 0.000 3.084 100 T HA 0.260 4.610 4.350 -0.001 0.000 0.270 100 T C 0.071 174.760 174.700 -0.018 0.000 1.008 100 T CA -0.009 62.109 62.100 0.031 0.000 0.900 100 T CB -0.126 68.765 68.868 0.038 0.000 1.084 100 T HN 0.646 nan 8.240 nan 0.000 0.538 101 D N 0.171 120.521 120.400 -0.084 0.000 2.957 101 D HA 0.100 4.739 4.640 -0.001 0.000 0.352 101 D C 0.036 176.330 176.300 -0.011 0.000 1.352 101 D CA -0.754 53.220 54.000 -0.044 0.000 0.831 101 D CB -1.419 39.346 40.800 -0.058 0.000 1.147 101 D HN 0.517 nan 8.370 nan 0.000 0.467 102 H N 1.191 120.143 119.070 -0.196 0.000 2.591 102 H HA -0.296 4.259 4.556 -0.002 0.000 0.325 102 H C -0.450 174.830 175.328 -0.079 0.000 1.096 102 H CA 0.656 56.576 56.048 -0.214 0.000 1.108 102 H CB -1.118 28.636 29.762 -0.014 0.000 1.590 102 H HN 0.433 nan 8.280 nan 0.000 0.399 103 Y N -1.773 118.407 120.300 -0.199 0.000 4.324 103 Y HA -0.416 4.133 4.550 -0.002 0.000 0.224 103 Y C 1.681 177.335 175.900 -0.411 0.000 1.113 103 Y CA 1.434 59.319 58.100 -0.358 0.000 1.887 103 Y CB -2.078 36.377 38.460 -0.008 0.000 1.602 103 Y HN 0.593 nan 8.280 nan 0.000 0.654 104 Q N 0.150 119.814 119.800 -0.226 0.000 2.020 104 Q HA -0.017 4.322 4.340 -0.001 0.000 0.198 104 Q C 1.112 176.972 176.000 -0.235 0.000 0.974 104 Q CA 1.650 57.367 55.803 -0.144 0.000 0.829 104 Q CB 0.172 28.864 28.738 -0.077 0.000 0.894 104 Q HN 0.617 nan 8.270 nan 0.000 0.433 105 T N -1.942 112.383 114.554 -0.382 0.000 2.900 105 T HA 0.638 4.987 4.350 -0.001 0.000 0.295 105 T C -0.906 173.491 174.700 -0.506 0.000 1.044 105 T CA -0.813 61.104 62.100 -0.304 0.000 0.995 105 T CB 1.272 70.069 68.868 -0.119 0.000 1.072 105 T HN -0.029 nan 8.240 nan 0.000 0.473 106 F N 1.164 121.127 119.950 0.020 0.000 2.540 106 F HA 0.670 5.196 4.527 -0.001 0.000 0.317 106 F C 0.629 176.509 175.800 0.134 0.000 1.104 106 F CA -0.687 57.346 58.000 0.056 0.000 0.913 106 F CB 2.682 41.688 39.000 0.011 0.000 1.170 106 F HN 0.908 nan 8.300 nan 0.000 0.450 107 T N -0.646 114.087 114.554 0.298 0.000 2.876 107 T HA 0.422 4.771 4.350 -0.001 0.000 0.289 107 T C -0.780 173.942 174.700 0.036 0.000 1.014 107 T CA -1.137 61.067 62.100 0.173 0.000 0.986 107 T CB 1.874 70.755 68.868 0.021 0.000 1.021 107 T HN 0.623 nan 8.240 nan 0.000 0.458 108 K N 2.087 122.321 120.400 -0.277 0.000 2.401 108 K HA 0.299 4.618 4.320 -0.001 0.000 0.278 108 K C 0.487 176.900 176.600 -0.312 0.000 1.018 108 K CA -0.345 55.487 56.287 -0.759 0.000 0.981 108 K CB 0.251 32.281 32.500 -0.783 0.000 0.933 108 K HN 0.736 nan 8.250 nan 0.000 0.477 109 I N 1.679 122.109 120.570 -0.233 0.000 3.883 109 I HA 0.184 4.353 4.170 -0.001 0.000 0.305 109 I C 0.690 176.784 176.117 -0.038 0.000 1.247 109 I CA -0.462 60.788 61.300 -0.083 0.000 1.350 109 I CB 0.149 38.154 38.000 0.009 0.000 1.194 109 I HN 0.328 nan 8.210 nan 0.000 0.441 110 R N 0.000 120.482 120.500 -0.030 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.114 56.100 0.023 0.000 0.921 110 R CB 0.000 30.351 30.300 0.085 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535