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 1bns_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYIAKSEAQA 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 0.000 176.038 176.094 -0.093 0.000 1.182 3 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 3 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 4 I N 5.021 125.522 120.570 -0.114 0.000 2.330 4 I HA 0.583 4.753 4.170 0.000 0.000 0.286 4 I C 0.380 176.468 176.117 -0.049 0.000 1.025 4 I CA -0.158 61.100 61.300 -0.070 0.000 1.197 4 I CB 1.454 39.398 38.000 -0.093 0.000 1.358 4 I HN 0.908 nan 8.210 nan 0.000 0.467 5 N N 3.318 121.995 118.700 -0.040 0.000 2.301 5 N HA 0.022 4.762 4.740 0.000 0.000 0.247 5 N C -0.209 175.257 175.510 -0.074 0.000 1.347 5 N CA -0.371 52.665 53.050 -0.023 0.000 0.844 5 N CB 0.288 38.724 38.487 -0.085 0.000 1.332 5 N HN 0.506 nan 8.380 nan 0.000 0.494 6 T N -3.077 111.438 114.554 -0.065 0.000 2.943 6 T HA 0.475 4.825 4.350 0.000 0.000 0.284 6 T C 1.089 175.730 174.700 -0.099 0.000 1.015 6 T CA -0.639 61.402 62.100 -0.099 0.000 1.042 6 T CB 0.778 69.644 68.868 -0.003 0.000 1.055 6 T HN -0.087 nan 8.240 nan 0.000 0.500 7 F N 0.815 120.792 119.950 0.046 0.000 2.043 7 F HA -0.184 4.344 4.527 0.001 0.000 0.297 7 F C 2.545 178.372 175.800 0.045 0.000 1.118 7 F CA 1.973 59.999 58.000 0.044 0.000 1.202 7 F CB -0.306 38.713 39.000 0.031 0.000 0.965 7 F HN 0.630 nan 8.300 nan 0.000 0.482 8 D N -0.247 120.290 120.400 0.228 0.000 2.117 8 D HA -0.123 4.518 4.640 0.000 0.000 0.197 8 D C 2.433 178.801 176.300 0.112 0.000 0.987 8 D CA 1.474 55.560 54.000 0.143 0.000 0.829 8 D CB -0.861 40.002 40.800 0.105 0.000 0.961 8 D HN 0.375 nan 8.370 nan 0.000 0.460 9 G N 1.071 109.928 108.800 0.095 0.000 2.459 9 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 9 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 9 G C 1.881 176.854 174.900 0.122 0.000 1.183 9 G CA 1.004 46.160 45.100 0.093 0.000 0.776 9 G HN 0.235 nan 8.290 nan 0.000 0.552 10 V N 1.467 121.432 119.914 0.085 0.000 2.453 10 V HA -0.035 4.085 4.120 0.000 0.000 0.247 10 V C 3.284 179.438 176.094 0.100 0.000 1.048 10 V CA 1.768 64.109 62.300 0.069 0.000 1.049 10 V CB -0.867 30.961 31.823 0.008 0.000 0.672 10 V HN 0.494 nan 8.190 nan 0.000 0.457 11 A N 0.330 123.219 122.820 0.116 0.000 1.865 11 A HA -0.284 4.036 4.320 0.000 0.000 0.217 11 A C 2.015 179.650 177.584 0.085 0.000 1.191 11 A CA 2.253 54.360 52.037 0.117 0.000 0.623 11 A CB -0.766 18.317 19.000 0.138 0.000 0.826 11 A HN 0.503 nan 8.150 nan 0.000 0.444 12 D N -2.056 118.396 120.400 0.085 0.000 2.178 12 D HA -0.138 4.502 4.640 0.000 0.000 0.201 12 D C 1.644 177.959 176.300 0.026 0.000 0.980 12 D CA 1.292 55.314 54.000 0.037 0.000 0.842 12 D CB -0.357 40.467 40.800 0.041 0.000 0.948 12 D HN 0.645 nan 8.370 nan 0.000 0.472 13 Y N 0.849 121.153 120.300 0.007 0.000 2.200 13 Y HA -0.091 4.459 4.550 0.001 0.000 0.290 13 Y C 2.211 178.116 175.900 0.009 0.000 1.137 13 Y CA 1.064 59.220 58.100 0.093 0.000 1.163 13 Y CB -0.116 38.418 38.460 0.123 0.000 0.988 13 Y HN -0.097 nan 8.280 nan 0.000 0.518 14 L N -0.137 121.163 121.223 0.128 0.000 2.131 14 L HA -0.267 4.073 4.340 0.000 0.000 0.210 14 L C 2.282 178.939 176.870 -0.354 0.000 1.092 14 L CA 1.477 56.282 54.840 -0.059 0.000 0.759 14 L CB -0.389 41.648 42.059 -0.037 0.000 0.903 14 L HN 0.360 nan 8.230 nan 0.000 0.435 15 Q N -1.339 118.290 119.800 -0.284 0.000 2.212 15 Q HA -0.089 4.252 4.340 0.000 0.000 0.199 15 Q C 2.087 177.707 176.000 -0.635 0.000 0.950 15 Q CA 1.479 57.043 55.803 -0.397 0.000 0.863 15 Q CB 0.156 28.793 28.738 -0.169 0.000 0.944 15 Q HN 0.481 nan 8.270 nan 0.000 0.465 16 T N 0.213 114.387 114.554 -0.633 0.000 2.590 16 T HA -0.153 4.197 4.350 0.000 0.000 0.257 16 T C 1.344 175.392 174.700 -1.086 0.000 1.080 16 T CA 1.453 63.015 62.100 -0.897 0.000 1.180 16 T CB -0.483 67.653 68.868 -1.220 0.000 0.865 16 T HN 0.300 nan 8.240 nan 0.000 0.403 17 Y N 0.290 120.169 120.300 -0.702 0.000 2.519 17 Y HA 0.181 4.732 4.550 0.001 0.000 0.287 17 Y C 1.083 176.674 175.900 -0.515 0.000 1.128 17 Y CA 0.134 57.880 58.100 -0.591 0.000 1.282 17 Y CB -0.818 37.327 38.460 -0.525 0.000 1.027 17 Y HN 0.510 nan 8.280 nan 0.000 0.551 18 H N -0.383 118.450 119.070 -0.394 0.000 2.936 18 H HA -0.181 4.375 4.556 0.000 0.000 0.276 18 H C -0.047 175.258 175.328 -0.038 0.000 1.216 18 H CA 0.706 56.362 56.048 -0.655 0.000 1.132 18 H CB -1.527 27.972 29.762 -0.438 0.000 1.303 18 H HN 0.461 nan 8.280 nan 0.000 0.370 19 K N -0.293 120.187 120.400 0.133 0.000 2.556 19 K HA 0.546 4.866 4.320 0.000 0.000 0.274 19 K C -0.945 175.802 176.600 0.245 0.000 0.966 19 K CA -1.084 55.346 56.287 0.239 0.000 0.865 19 K CB 1.888 34.523 32.500 0.225 0.000 1.444 19 K HN 0.009 nan 8.250 nan 0.000 0.433 20 L N 1.781 123.072 121.223 0.114 0.000 2.439 20 L HA 0.278 4.618 4.340 0.000 0.000 0.269 20 L C -1.994 174.828 176.870 -0.079 0.000 1.179 20 L CA -1.853 52.962 54.840 -0.042 0.000 0.828 20 L CB 0.436 42.432 42.059 -0.104 0.000 1.106 20 L HN 0.549 nan 8.230 nan 0.000 0.467 21 P HA 0.039 nan 4.420 nan 0.000 0.272 21 P C -0.149 177.066 177.300 -0.142 0.000 1.230 21 P CA -0.350 62.338 63.100 -0.687 0.000 0.788 21 P CB 0.527 31.700 31.700 -0.878 0.000 0.949 22 D N 0.873 121.189 120.400 -0.140 0.000 2.228 22 D HA -0.168 4.472 4.640 0.000 0.000 0.203 22 D C 1.282 177.531 176.300 -0.085 0.000 0.988 22 D CA 1.186 55.144 54.000 -0.070 0.000 0.864 22 D CB -0.452 40.303 40.800 -0.076 0.000 0.928 22 D HN 0.507 nan 8.370 nan 0.000 0.469 23 N N -0.072 118.527 118.700 -0.168 0.000 2.573 23 N HA -0.181 4.559 4.740 0.000 0.000 0.187 23 N C 0.205 175.486 175.510 -0.382 0.000 1.107 23 N CA 0.295 53.176 53.050 -0.282 0.000 0.918 23 N CB -0.386 37.874 38.487 -0.377 0.000 0.966 23 N HN 0.250 nan 8.380 nan 0.000 0.448 24 Y N 1.103 121.348 120.300 -0.092 0.000 2.376 24 Y HA 0.534 5.085 4.550 0.001 0.000 0.325 24 Y C 0.816 176.684 175.900 -0.054 0.000 1.199 24 Y CA -1.052 57.006 58.100 -0.071 0.000 1.206 24 Y CB 1.305 39.737 38.460 -0.047 0.000 1.229 24 Y HN -0.052 nan 8.280 nan 0.000 0.480 25 I N -0.537 120.090 120.570 0.094 0.000 2.827 25 I HA 0.874 5.044 4.170 0.000 0.000 0.298 25 I C -0.965 175.173 176.117 0.035 0.000 1.235 25 I CA -1.400 59.924 61.300 0.039 0.000 1.021 25 I CB 1.885 39.870 38.000 -0.025 0.000 1.259 25 I HN 0.612 nan 8.210 nan 0.000 0.427 26 A N 4.504 127.352 122.820 0.046 0.000 2.445 26 A HA 0.311 4.631 4.320 0.000 0.000 0.242 26 A C 0.948 178.550 177.584 0.029 0.000 1.075 26 A CA -0.233 51.835 52.037 0.052 0.000 0.777 26 A CB 0.401 19.440 19.000 0.065 0.000 1.013 26 A HN 0.939 nan 8.150 nan 0.000 0.493 27 K N 0.856 121.289 120.400 0.054 0.000 2.211 27 K HA -0.162 4.159 4.320 0.000 0.000 0.204 27 K C 2.340 179.049 176.600 0.181 0.000 1.047 27 K CA 1.739 58.093 56.287 0.111 0.000 0.935 27 K CB -0.092 32.553 32.500 0.242 0.000 0.728 27 K HN 0.884 nan 8.250 nan 0.000 0.452 28 S N 1.081 116.859 115.700 0.129 0.000 2.368 28 S HA -0.179 4.291 4.470 0.000 0.000 0.224 28 S C 1.753 176.414 174.600 0.103 0.000 1.029 28 S CA 1.135 59.403 58.200 0.115 0.000 0.988 28 S CB -0.211 63.039 63.200 0.083 0.000 0.838 28 S HN 0.320 nan 8.310 nan 0.000 0.462 29 E N 2.065 122.311 120.200 0.078 0.000 2.047 29 E HA -0.022 4.329 4.350 0.000 0.000 0.191 29 E C 2.554 179.194 176.600 0.067 0.000 0.987 29 E CA 1.007 57.442 56.400 0.058 0.000 0.799 29 E CB -0.536 29.187 29.700 0.037 0.000 0.752 29 E HN 0.695 nan 8.360 nan 0.000 0.449 30 A N 1.625 124.479 122.820 0.057 0.000 1.883 30 A HA -0.297 4.024 4.320 0.000 0.000 0.217 30 A C 2.140 179.880 177.584 0.261 0.000 1.186 30 A CA 1.751 53.826 52.037 0.063 0.000 0.624 30 A CB -0.597 18.302 19.000 -0.169 0.000 0.822 30 A HN 0.186 nan 8.150 nan 0.000 0.444 31 Q N -0.885 119.103 119.800 0.313 0.000 2.084 31 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 31 Q C 2.383 178.471 176.000 0.147 0.000 0.978 31 Q CA 1.392 57.353 55.803 0.263 0.000 0.844 31 Q CB -0.400 28.457 28.738 0.197 0.000 0.898 31 Q HN 0.702 nan 8.270 nan 0.000 0.426 32 A N 0.594 123.482 122.820 0.114 0.000 2.024 32 A HA -0.141 4.179 4.320 0.000 0.000 0.220 32 A C 1.766 179.392 177.584 0.071 0.000 1.164 32 A CA 1.075 53.158 52.037 0.076 0.000 0.643 32 A CB -0.452 18.586 19.000 0.063 0.000 0.806 32 A HN 0.327 nan 8.150 nan 0.000 0.451 33 L N -1.537 119.739 121.223 0.089 0.000 2.612 33 L HA 0.248 4.589 4.340 0.000 0.000 0.230 33 L C 1.543 178.470 176.870 0.094 0.000 1.140 33 L CA 0.480 55.366 54.840 0.077 0.000 0.896 33 L CB -0.241 41.857 42.059 0.066 0.000 1.065 33 L HN 0.566 nan 8.230 nan 0.000 0.447 34 G N -0.963 107.903 108.800 0.109 0.000 2.159 34 G HA2 -0.298 3.663 3.960 0.000 0.000 0.227 34 G HA3 -0.298 3.663 3.960 0.000 0.000 0.227 34 G C -0.125 174.860 174.900 0.141 0.000 0.986 34 G CA -0.321 44.834 45.100 0.092 0.000 0.651 34 G HN 0.346 nan 8.290 nan 0.000 0.523 35 W N 1.660 122.955 121.300 -0.009 0.000 2.322 35 W HA 0.486 5.146 4.660 0.000 0.000 0.328 35 W C -0.116 176.395 176.519 -0.013 0.000 1.395 35 W CA -0.283 57.051 57.345 -0.017 0.000 1.267 35 W CB 0.704 30.153 29.460 -0.019 0.000 1.259 35 W HN 0.329 nan 8.180 nan 0.000 0.560 36 V N 9.154 128.736 119.914 -0.553 0.000 2.376 36 V HA 0.356 4.476 4.120 0.000 0.000 0.287 36 V C 1.048 176.626 176.094 -0.859 0.000 1.015 36 V CA -0.188 61.744 62.300 -0.613 0.000 0.834 36 V CB 0.480 32.145 31.823 -0.264 0.000 1.001 36 V HN 0.855 nan 8.190 nan 0.000 0.428 37 A N 3.571 125.752 122.820 -1.065 0.000 1.908 37 A HA -0.131 4.189 4.320 0.000 0.000 0.218 37 A C 2.240 179.745 177.584 -0.132 0.000 1.181 37 A CA 2.435 54.089 52.037 -0.638 0.000 0.627 37 A CB -0.402 18.251 19.000 -0.578 0.000 0.818 37 A HN 0.712 nan 8.150 nan 0.000 0.445 38 S N -0.795 114.855 115.700 -0.085 0.000 2.469 38 S HA -0.087 4.383 4.470 0.000 0.000 0.238 38 S C 1.634 176.325 174.600 0.152 0.000 0.998 38 S CA 1.559 59.821 58.200 0.104 0.000 0.957 38 S CB -0.138 63.065 63.200 0.005 0.000 0.764 38 S HN 0.652 nan 8.310 nan 0.000 0.514 39 K N -0.168 120.196 120.400 -0.061 0.000 2.360 39 K HA 0.230 4.551 4.320 0.000 0.000 0.196 39 K C 1.026 177.393 176.600 -0.388 0.000 1.049 39 K CA 0.360 56.582 56.287 -0.108 0.000 1.049 39 K CB 0.464 32.912 32.500 -0.086 0.000 0.881 39 K HN 0.260 nan 8.250 nan 0.000 0.542 40 G N 3.542 111.956 108.800 -0.644 0.000 2.356 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 40 G C 0.177 174.928 174.900 -0.249 0.000 1.022 40 G CA 0.756 45.367 45.100 -0.815 0.000 0.961 40 G HN 0.509 nan 8.290 nan 0.000 0.510 41 N N -0.417 118.274 118.700 -0.015 0.000 2.268 41 N HA 0.150 4.891 4.740 0.000 0.000 0.204 41 N C 1.786 177.405 175.510 0.182 0.000 1.124 41 N CA 0.335 53.429 53.050 0.073 0.000 0.838 41 N CB 0.066 38.581 38.487 0.048 0.000 0.994 41 N HN 0.467 nan 8.380 nan 0.000 0.489 42 L N 1.098 122.479 121.223 0.264 0.000 2.051 42 L HA -0.150 4.190 4.340 0.000 0.000 0.214 42 L C 2.284 179.189 176.870 0.057 0.000 1.076 42 L CA 2.090 56.971 54.840 0.067 0.000 0.758 42 L CB -0.905 40.964 42.059 -0.317 0.000 0.890 42 L HN 0.286 nan 8.230 nan 0.000 0.433 43 A N -1.157 121.725 122.820 0.103 0.000 1.972 43 A HA -0.216 4.104 4.320 0.000 0.000 0.219 43 A C 1.944 179.543 177.584 0.025 0.000 1.169 43 A CA 1.860 53.929 52.037 0.053 0.000 0.635 43 A CB -0.752 18.257 19.000 0.015 0.000 0.810 43 A HN 0.569 nan 8.150 nan 0.000 0.446 44 D N -0.435 119.988 120.400 0.037 0.000 2.097 44 D HA -0.105 4.536 4.640 0.000 0.000 0.197 44 D C 2.169 178.487 176.300 0.031 0.000 0.984 44 D CA 1.995 56.012 54.000 0.029 0.000 0.826 44 D CB -0.409 40.411 40.800 0.034 0.000 0.973 44 D HN 0.482 nan 8.370 nan 0.000 0.460 45 V N -2.162 117.781 119.914 0.049 0.000 3.052 45 V HA 0.457 4.577 4.120 0.000 0.000 0.254 45 V C 0.816 176.923 176.094 0.021 0.000 1.100 45 V CA 0.853 63.180 62.300 0.046 0.000 1.112 45 V CB -0.149 31.727 31.823 0.088 0.000 0.738 45 V HN 0.098 nan 8.190 nan 0.000 0.469 46 A N 0.885 123.706 122.820 0.002 0.000 3.300 46 A HA 0.722 5.042 4.320 0.000 0.000 0.300 46 A C -2.995 174.570 177.584 -0.032 0.000 1.099 46 A CA -1.111 50.910 52.037 -0.026 0.000 0.846 46 A CB 0.186 19.154 19.000 -0.053 0.000 1.255 46 A HN 0.364 nan 8.150 nan 0.000 0.519 47 P HA 0.311 nan 4.420 nan 0.000 0.264 47 P C 1.230 178.501 177.300 -0.048 0.000 1.193 47 P CA 2.091 65.174 63.100 -0.029 0.000 0.763 47 P CB 0.831 32.515 31.700 -0.026 0.000 0.810 48 G N 1.227 109.993 108.800 -0.056 0.000 2.184 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 48 G C 0.136 174.969 174.900 -0.111 0.000 0.975 48 G CA -0.023 45.027 45.100 -0.083 0.000 0.642 48 G HN 0.492 nan 8.290 nan 0.000 0.536 49 K N 0.401 120.743 120.400 -0.097 0.000 2.123 49 K HA 0.802 5.122 4.320 0.000 0.000 0.248 49 K C -0.127 176.378 176.600 -0.158 0.000 0.969 49 K CA -0.429 55.760 56.287 -0.163 0.000 0.882 49 K CB 1.761 34.167 32.500 -0.156 0.000 1.080 49 K HN 0.131 nan 8.250 nan 0.000 0.441 50 S N 0.780 116.291 115.700 -0.315 0.000 2.570 50 S HA 0.492 4.962 4.470 0.000 0.000 0.286 50 S C -0.280 174.189 174.600 -0.219 0.000 1.099 50 S CA -0.817 57.193 58.200 -0.317 0.000 0.913 50 S CB 1.182 64.130 63.200 -0.419 0.000 1.085 50 S HN 0.304 nan 8.310 nan 0.000 0.480 51 I N 2.587 123.027 120.570 -0.216 0.000 2.471 51 I HA 0.532 4.702 4.170 0.000 0.000 0.286 51 I C 0.878 177.096 176.117 0.169 0.000 1.079 51 I CA 0.453 61.681 61.300 -0.120 0.000 1.398 51 I CB -0.022 37.822 38.000 -0.260 0.000 1.403 51 I HN 0.797 nan 8.210 nan 0.000 0.530 52 G N 2.692 111.617 108.800 0.208 0.000 2.667 52 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 52 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 52 G C 0.034 175.009 174.900 0.125 0.000 1.467 52 G CA 0.081 45.282 45.100 0.168 0.000 0.852 52 G HN 0.928 nan 8.290 nan 0.000 0.521 53 G N 0.070 108.951 108.800 0.134 0.000 2.176 53 G HA2 -0.201 3.760 3.960 0.000 0.000 0.232 53 G HA3 -0.201 3.760 3.960 0.000 0.000 0.232 53 G C -0.032 174.936 174.900 0.114 0.000 0.986 53 G CA 0.382 45.583 45.100 0.168 0.000 0.643 53 G HN 0.802 nan 8.290 nan 0.000 0.522 54 D N 0.703 121.167 120.400 0.107 0.000 2.329 54 D HA 0.392 5.032 4.640 0.000 0.000 0.246 54 D C 1.138 177.487 176.300 0.082 0.000 1.111 54 D CA -0.295 53.760 54.000 0.092 0.000 0.941 54 D CB 0.916 41.781 40.800 0.107 0.000 1.169 54 D HN 0.054 nan 8.370 nan 0.000 0.441 55 I N 1.281 121.888 120.570 0.062 0.000 2.648 55 I HA -0.024 4.146 4.170 0.000 0.000 0.284 55 I C 0.217 176.407 176.117 0.122 0.000 1.153 55 I CA 0.036 61.371 61.300 0.058 0.000 1.426 55 I CB -0.254 37.755 38.000 0.015 0.000 1.381 55 I HN 0.223 nan 8.210 nan 0.000 0.571 56 F N 6.046 125.992 119.950 -0.007 0.000 2.361 56 F HA 0.193 4.720 4.527 0.000 0.000 0.364 56 F C 1.362 177.151 175.800 -0.019 0.000 1.120 56 F CA -0.580 57.409 58.000 -0.019 0.000 1.102 56 F CB 1.160 40.164 39.000 0.008 0.000 1.183 56 F HN 0.539 nan 8.300 nan 0.000 0.476 57 S N 3.072 118.417 115.700 -0.591 0.000 2.515 57 S HA -0.101 4.370 4.470 0.000 0.000 0.231 57 S C 0.855 175.126 174.600 -0.549 0.000 0.987 57 S CA 0.613 58.559 58.200 -0.422 0.000 0.936 57 S CB -0.785 62.230 63.200 -0.308 0.000 0.766 57 S HN 0.839 nan 8.310 nan 0.000 0.528 58 N N 1.494 119.486 118.700 -1.180 0.000 2.686 58 N HA -0.211 4.529 4.740 0.000 0.000 0.261 58 N C 0.853 176.166 175.510 -0.329 0.000 1.001 58 N CA 0.803 53.478 53.050 -0.626 0.000 0.764 58 N CB -1.404 36.959 38.487 -0.207 0.000 0.898 58 N HN 0.355 nan 8.380 nan 0.000 0.544 59 R N 0.173 120.458 120.500 -0.358 0.000 2.081 59 R HA -0.073 4.268 4.340 0.000 0.000 0.235 59 R C 2.062 178.296 176.300 -0.109 0.000 1.131 59 R CA 2.427 58.410 56.100 -0.195 0.000 0.960 59 R CB -1.101 29.092 30.300 -0.179 0.000 0.856 59 R HN 0.752 nan 8.270 nan 0.000 0.436 60 E N -0.611 119.542 120.200 -0.078 0.000 2.463 60 E HA 0.259 4.609 4.350 0.000 0.000 0.191 60 E C 1.347 177.932 176.600 -0.026 0.000 1.083 60 E CA 0.643 57.030 56.400 -0.022 0.000 0.872 60 E CB -1.122 28.597 29.700 0.031 0.000 0.966 60 E HN 0.891 nan 8.360 nan 0.000 0.491 61 G N 0.711 109.475 108.800 -0.061 0.000 2.402 61 G HA2 -0.397 3.563 3.960 0.000 0.000 0.300 61 G HA3 -0.397 3.563 3.960 0.000 0.000 0.300 61 G C 1.163 176.017 174.900 -0.077 0.000 0.987 61 G CA 1.131 46.192 45.100 -0.065 0.000 0.881 61 G HN 0.569 nan 8.290 nan 0.000 0.512 62 K N -1.147 119.201 120.400 -0.088 0.000 2.103 62 K HA 0.189 4.509 4.320 0.000 0.000 0.204 62 K C 1.402 177.813 176.600 -0.315 0.000 1.052 62 K CA 0.531 56.762 56.287 -0.094 0.000 0.945 62 K CB 0.051 32.606 32.500 0.091 0.000 0.722 62 K HN 0.477 nan 8.250 nan 0.000 0.443 63 L N 2.635 123.516 121.223 -0.569 0.000 2.350 63 L HA 0.223 4.563 4.340 0.000 0.000 0.275 63 L C -2.140 174.525 176.870 -0.343 0.000 1.099 63 L CA -2.484 51.853 54.840 -0.839 0.000 0.808 63 L CB 0.470 41.527 42.059 -1.669 0.000 1.149 63 L HN -0.029 nan 8.230 nan 0.000 0.442 64 P HA -0.007 nan 4.420 nan 0.000 0.262 64 P C -0.167 177.277 177.300 0.240 0.000 1.182 64 P CA 0.066 63.211 63.100 0.075 0.000 0.761 64 P CB 0.425 32.224 31.700 0.164 0.000 0.795 65 G N 2.148 111.032 108.800 0.139 0.000 2.511 65 G HA2 0.677 4.637 3.960 0.000 0.000 0.316 65 G HA3 0.677 4.637 3.960 0.000 0.000 0.316 65 G C -0.795 174.143 174.900 0.063 0.000 1.210 65 G CA -0.586 44.591 45.100 0.127 0.000 0.969 65 G HN 0.695 nan 8.290 nan 0.000 0.492 66 K N -0.984 119.431 120.400 0.024 0.000 2.740 66 K HA 0.274 4.595 4.320 0.000 0.000 0.279 66 K C -1.058 175.522 176.600 -0.034 0.000 1.038 66 K CA -0.593 55.687 56.287 -0.012 0.000 0.887 66 K CB 0.849 33.332 32.500 -0.027 0.000 1.411 66 K HN 0.529 nan 8.250 nan 0.000 0.381 67 S N 1.272 116.953 115.700 -0.032 0.000 2.498 67 S HA 0.422 4.892 4.470 0.000 0.000 0.281 67 S C 0.984 175.548 174.600 -0.060 0.000 1.265 67 S CA 1.655 59.831 58.200 -0.039 0.000 1.071 67 S CB 0.172 63.354 63.200 -0.030 0.000 0.894 67 S HN 1.192 nan 8.310 nan 0.000 0.491 68 G N 3.676 112.434 108.800 -0.070 0.000 2.132 68 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 68 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 68 G C 0.004 174.818 174.900 -0.142 0.000 0.989 68 G CA 0.222 45.267 45.100 -0.092 0.000 0.676 68 G HN 0.747 nan 8.290 nan 0.000 0.522 69 R N 0.511 120.914 120.500 -0.160 0.000 2.255 69 R HA 0.589 4.929 4.340 0.000 0.000 0.326 69 R C -0.775 175.350 176.300 -0.290 0.000 0.986 69 R CA -0.182 55.753 56.100 -0.276 0.000 0.847 69 R CB 0.881 31.003 30.300 -0.297 0.000 1.111 69 R HN 0.066 nan 8.270 nan 0.000 0.452 70 T N 4.159 118.488 114.554 -0.375 0.000 2.823 70 T HA 0.351 4.701 4.350 0.000 0.000 0.279 70 T C -1.274 173.176 174.700 -0.416 0.000 0.998 70 T CA -0.251 61.681 62.100 -0.282 0.000 0.994 70 T CB 0.580 69.325 68.868 -0.206 0.000 0.960 70 T HN 0.483 nan 8.240 nan 0.000 0.448 71 W N 2.533 123.751 121.300 -0.137 0.000 2.551 71 W HA 0.645 5.305 4.660 0.000 0.000 0.330 71 W C 0.589 176.993 176.519 -0.193 0.000 1.063 71 W CA -0.854 56.406 57.345 -0.143 0.000 1.222 71 W CB 1.174 30.639 29.460 0.008 0.000 1.349 71 W HN 0.318 nan 8.180 nan 0.000 0.536 72 R N 1.526 121.914 120.500 -0.186 0.000 2.854 72 R HA 0.463 4.804 4.340 0.000 0.000 0.271 72 R C -0.706 175.412 176.300 -0.304 0.000 0.994 72 R CA -1.087 54.782 56.100 -0.385 0.000 0.945 72 R CB 2.568 32.455 30.300 -0.688 0.000 1.194 72 R HN 0.607 nan 8.270 nan 0.000 0.476 73 E N 0.421 120.609 120.200 -0.020 0.000 2.359 73 E HA 0.829 5.179 4.350 0.000 0.000 0.266 73 E C -1.589 175.137 176.600 0.211 0.000 0.920 73 E CA -1.266 55.224 56.400 0.150 0.000 0.788 73 E CB 2.247 32.083 29.700 0.227 0.000 1.279 73 E HN 0.554 nan 8.360 nan 0.000 0.438 74 A N 1.517 124.446 122.820 0.181 0.000 2.566 74 A HA 0.431 4.751 4.320 0.000 0.000 0.297 74 A C -1.674 175.953 177.584 0.071 0.000 1.059 74 A CA -0.944 51.121 52.037 0.048 0.000 0.691 74 A CB 1.452 20.272 19.000 -0.300 0.000 1.282 74 A HN 0.618 nan 8.150 nan 0.000 0.401 75 D N 1.305 121.787 120.400 0.136 0.000 2.424 75 D HA 0.448 5.088 4.640 0.000 0.000 0.244 75 D C 0.052 176.406 176.300 0.089 0.000 1.134 75 D CA 0.659 54.712 54.000 0.089 0.000 0.881 75 D CB 0.555 41.379 40.800 0.040 0.000 1.191 75 D HN 0.315 nan 8.370 nan 0.000 0.445 76 I N 2.473 123.003 120.570 -0.067 0.000 2.603 76 I HA 0.201 4.371 4.170 0.000 0.000 0.300 76 I C 0.440 176.467 176.117 -0.151 0.000 1.017 76 I CA -0.618 60.545 61.300 -0.227 0.000 1.098 76 I CB 1.593 39.141 38.000 -0.754 0.000 1.279 76 I HN 0.375 nan 8.210 nan 0.000 0.437 77 N N 2.438 121.058 118.700 -0.134 0.000 2.741 77 N HA -0.293 4.448 4.740 0.000 0.000 0.251 77 N C -0.557 174.951 175.510 -0.004 0.000 1.112 77 N CA 0.768 53.776 53.050 -0.069 0.000 0.750 77 N CB -1.732 36.715 38.487 -0.068 0.000 1.119 77 N HN 0.619 nan 8.380 nan 0.000 0.561 78 Y N 1.060 121.306 120.300 -0.090 0.000 2.304 78 Y HA 0.423 4.973 4.550 0.000 0.000 0.328 78 Y C 1.801 177.649 175.900 -0.086 0.000 1.123 78 Y CA 0.941 58.997 58.100 -0.073 0.000 1.218 78 Y CB 0.835 39.248 38.460 -0.080 0.000 1.207 78 Y HN 0.182 nan 8.280 nan 0.000 0.495 79 T N -0.455 113.541 114.554 -0.931 0.000 3.232 79 T HA 0.346 4.696 4.350 0.000 0.000 0.259 79 T C 0.117 174.269 174.700 -0.915 0.000 0.987 79 T CA 0.479 62.173 62.100 -0.677 0.000 1.096 79 T CB -0.323 68.344 68.868 -0.334 0.000 1.131 79 T HN 0.636 nan 8.240 nan 0.000 0.445 80 S N -0.620 114.522 115.700 -0.929 0.000 2.643 80 S HA 0.697 5.167 4.470 0.000 0.000 0.270 80 S C 0.395 174.871 174.600 -0.207 0.000 1.166 80 S CA -0.125 57.781 58.200 -0.490 0.000 0.815 80 S CB 1.117 64.197 63.200 -0.201 0.000 1.139 80 S HN 1.749 nan 8.310 nan 0.000 0.472 81 G N 0.389 109.203 108.800 0.023 0.000 2.553 81 G HA2 -0.090 3.870 3.960 0.000 0.000 0.242 81 G HA3 -0.090 3.870 3.960 0.000 0.000 0.242 81 G C -0.530 174.472 174.900 0.170 0.000 1.277 81 G CA -0.211 44.931 45.100 0.070 0.000 0.910 81 G HN 1.107 nan 8.290 nan 0.000 0.576 82 F N 1.704 121.804 119.950 0.250 0.000 2.496 82 F HA 0.438 4.965 4.527 0.000 0.000 0.344 82 F C 1.877 177.877 175.800 0.333 0.000 1.155 82 F CA 0.235 58.395 58.000 0.266 0.000 1.302 82 F CB 0.474 39.580 39.000 0.177 0.000 1.159 82 F HN 0.449 nan 8.300 nan 0.000 0.595 83 R N 1.669 122.435 120.500 0.444 0.000 2.694 83 R HA 0.067 4.408 4.340 0.000 0.000 0.268 83 R C 0.150 176.633 176.300 0.305 0.000 1.061 83 R CA -0.385 55.884 56.100 0.282 0.000 1.133 83 R CB 0.307 30.719 30.300 0.186 0.000 1.020 83 R HN 0.724 nan 8.270 nan 0.000 0.475 84 N N -0.894 117.943 118.700 0.228 0.000 2.645 84 N HA 0.044 4.785 4.740 0.000 0.000 0.308 84 N C 0.209 175.731 175.510 0.020 0.000 1.335 84 N CA -0.441 52.702 53.050 0.155 0.000 0.909 84 N CB 0.147 38.710 38.487 0.127 0.000 1.109 84 N HN 0.424 nan 8.380 nan 0.000 0.555 85 S N -3.070 112.577 115.700 -0.090 0.000 2.539 85 S HA 0.227 4.698 4.470 0.000 0.000 0.221 85 S C -0.762 173.601 174.600 -0.396 0.000 0.987 85 S CA -0.555 57.384 58.200 -0.436 0.000 0.929 85 S CB -0.427 62.686 63.200 -0.144 0.000 0.832 85 S HN 0.451 nan 8.310 nan 0.000 0.492 86 D N 2.760 123.055 120.400 -0.176 0.000 2.225 86 D HA 0.525 5.166 4.640 0.000 0.000 0.248 86 D C 0.167 176.410 176.300 -0.094 0.000 1.096 86 D CA -0.073 53.894 54.000 -0.055 0.000 0.863 86 D CB 0.794 41.615 40.800 0.035 0.000 1.156 86 D HN 0.169 nan 8.370 nan 0.000 0.450 87 R N 1.502 121.998 120.500 -0.007 0.000 2.707 87 R HA 0.556 4.896 4.340 0.000 0.000 0.272 87 R C -0.839 175.601 176.300 0.233 0.000 1.011 87 R CA -0.847 55.258 56.100 0.008 0.000 0.893 87 R CB 2.083 32.295 30.300 -0.147 0.000 1.233 87 R HN 0.431 nan 8.270 nan 0.000 0.464 88 I N 1.645 122.350 120.570 0.226 0.000 2.493 88 I HA 0.420 4.591 4.170 0.000 0.000 0.298 88 I C -1.195 175.123 176.117 0.336 0.000 0.998 88 I CA -1.073 60.436 61.300 0.347 0.000 1.137 88 I CB 1.406 39.596 38.000 0.316 0.000 1.310 88 I HN 0.402 nan 8.210 nan 0.000 0.445 89 L N 8.220 129.665 121.223 0.370 0.000 2.333 89 L HA 0.474 4.814 4.340 0.000 0.000 0.280 89 L C -1.339 175.923 176.870 0.654 0.000 1.004 89 L CA -0.414 54.624 54.840 0.330 0.000 0.820 89 L CB 1.459 43.490 42.059 -0.047 0.000 1.247 89 L HN 0.487 nan 8.230 nan 0.000 0.416 90 Y N 0.975 121.575 120.300 0.500 0.000 2.457 90 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 90 Y C -0.245 175.700 175.900 0.076 0.000 0.994 90 Y CA -1.170 57.163 58.100 0.388 0.000 1.031 90 Y CB 1.452 40.098 38.460 0.310 0.000 1.246 90 Y HN 0.527 nan 8.280 nan 0.000 0.449 91 S N 0.892 116.343 115.700 -0.415 0.000 2.687 91 S HA 0.311 4.781 4.470 0.000 0.000 0.283 91 S C 0.799 174.888 174.600 -0.852 0.000 1.170 91 S CA -0.140 57.406 58.200 -1.090 0.000 1.008 91 S CB 1.332 63.533 63.200 -1.665 0.000 1.026 91 S HN 0.997 nan 8.310 nan 0.000 0.541 92 S N 0.311 115.515 115.700 -0.827 0.000 2.442 92 S HA -0.129 4.342 4.470 0.000 0.000 0.236 92 S C 0.819 174.812 174.600 -1.013 0.000 1.007 92 S CA 0.984 58.667 58.200 -0.862 0.000 0.965 92 S CB -0.787 62.099 63.200 -0.523 0.000 0.773 92 S HN 0.903 nan 8.310 nan 0.000 0.504 93 D N -0.437 119.532 120.400 -0.718 0.000 2.358 93 D HA 0.031 4.672 4.640 0.000 0.000 0.224 93 D C -0.408 175.757 176.300 -0.224 0.000 1.123 93 D CA -0.632 53.109 54.000 -0.430 0.000 0.833 93 D CB -1.330 39.340 40.800 -0.217 0.000 0.946 93 D HN 0.639 nan 8.370 nan 0.000 0.505 94 W N 0.287 121.561 121.300 -0.043 0.000 5.158 94 W HA -0.218 4.442 4.660 0.000 0.000 0.393 94 W C -0.581 175.989 176.519 0.085 0.000 1.508 94 W CA -0.458 56.919 57.345 0.054 0.000 0.901 94 W CB -2.409 27.103 29.460 0.086 0.000 2.676 94 W HN 0.055 nan 8.180 nan 0.000 1.392 95 L N 1.448 122.772 121.223 0.169 0.000 2.305 95 L HA 0.523 4.863 4.340 0.000 0.000 0.281 95 L C 0.793 177.944 176.870 0.469 0.000 1.085 95 L CA -0.639 54.382 54.840 0.302 0.000 0.813 95 L CB 0.467 42.770 42.059 0.408 0.000 1.157 95 L HN -0.008 nan 8.230 nan 0.000 0.436 96 I N 3.199 123.973 120.570 0.340 0.000 2.406 96 I HA 0.360 4.531 4.170 0.000 0.000 0.290 96 I C -0.895 175.269 176.117 0.079 0.000 0.999 96 I CA -0.495 61.017 61.300 0.352 0.000 1.124 96 I CB 1.406 39.575 38.000 0.281 0.000 1.289 96 I HN 0.372 nan 8.210 nan 0.000 0.441 97 Y N 4.579 125.035 120.300 0.260 0.000 2.562 97 Y HA 0.615 5.165 4.550 0.000 0.000 0.343 97 Y C -0.194 175.808 175.900 0.169 0.000 1.025 97 Y CA -0.783 57.407 58.100 0.151 0.000 1.082 97 Y CB 2.118 40.583 38.460 0.008 0.000 1.264 97 Y HN 0.477 nan 8.280 nan 0.000 0.478 98 K N -0.680 119.876 120.400 0.260 0.000 2.477 98 K HA 0.802 5.123 4.320 0.000 0.000 0.255 98 K C -1.423 175.229 176.600 0.086 0.000 0.952 98 K CA -0.717 55.644 56.287 0.123 0.000 0.826 98 K CB 2.281 34.605 32.500 -0.292 0.000 1.331 98 K HN 0.511 nan 8.250 nan 0.000 0.437 99 T N 0.223 114.773 114.554 -0.007 0.000 2.952 99 T HA 0.421 4.771 4.350 0.000 0.000 0.305 99 T C -0.659 173.965 174.700 -0.126 0.000 1.064 99 T CA -0.299 61.671 62.100 -0.215 0.000 1.008 99 T CB 1.291 69.835 68.868 -0.540 0.000 1.078 99 T HN 0.837 nan 8.240 nan 0.000 0.459 100 T N 0.130 114.587 114.554 -0.161 0.000 3.288 100 T HA 0.315 4.665 4.350 0.000 0.000 0.293 100 T C -0.165 174.461 174.700 -0.123 0.000 1.008 100 T CA -0.196 61.854 62.100 -0.084 0.000 0.929 100 T CB -0.169 68.680 68.868 -0.032 0.000 1.152 100 T HN 0.624 nan 8.240 nan 0.000 0.517 101 D N -0.651 119.635 120.400 -0.190 0.000 3.007 101 D HA 0.125 4.765 4.640 0.000 0.000 0.363 101 D C -0.173 176.097 176.300 -0.050 0.000 1.474 101 D CA -0.667 53.275 54.000 -0.097 0.000 0.767 101 D CB -1.420 39.335 40.800 -0.076 0.000 1.227 101 D HN 0.396 nan 8.370 nan 0.000 0.471 102 H N 0.315 119.248 119.070 -0.228 0.000 2.750 102 H HA -0.235 4.321 4.556 0.000 0.000 0.327 102 H C -0.405 174.878 175.328 -0.075 0.000 1.199 102 H CA 0.874 56.780 56.048 -0.238 0.000 1.149 102 H CB -1.954 27.818 29.762 0.018 0.000 1.543 102 H HN 0.325 nan 8.280 nan 0.000 0.427 103 Y N -3.244 116.948 120.300 -0.179 0.000 4.324 103 Y HA -0.423 4.128 4.550 0.000 0.000 0.224 103 Y C 1.671 177.375 175.900 -0.327 0.000 1.113 103 Y CA 1.187 59.079 58.100 -0.346 0.000 1.887 103 Y CB -2.134 36.435 38.460 0.182 0.000 1.602 103 Y HN 0.629 nan 8.280 nan 0.000 0.654 104 Q N -0.141 119.554 119.800 -0.177 0.000 2.062 104 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 104 Q C 0.466 176.351 176.000 -0.192 0.000 0.967 104 Q CA 1.624 57.376 55.803 -0.085 0.000 0.832 104 Q CB 0.338 29.060 28.738 -0.027 0.000 0.899 104 Q HN 0.499 nan 8.270 nan 0.000 0.442 105 T N -0.009 114.321 114.554 -0.373 0.000 2.876 105 T HA 0.572 4.922 4.350 0.000 0.000 0.289 105 T C -1.024 173.324 174.700 -0.587 0.000 1.014 105 T CA -0.558 61.350 62.100 -0.320 0.000 0.986 105 T CB 1.097 69.877 68.868 -0.146 0.000 1.021 105 T HN -0.069 nan 8.240 nan 0.000 0.458 106 F N 1.404 121.353 119.950 -0.001 0.000 2.540 106 F HA 0.666 5.193 4.527 0.000 0.000 0.317 106 F C 0.608 176.479 175.800 0.119 0.000 1.104 106 F CA -0.853 57.167 58.000 0.033 0.000 0.913 106 F CB 2.374 41.353 39.000 -0.035 0.000 1.170 106 F HN 0.627 nan 8.300 nan 0.000 0.450 107 T N -0.756 113.983 114.554 0.308 0.000 2.893 107 T HA 0.427 4.777 4.350 0.000 0.000 0.293 107 T C -0.889 173.808 174.700 -0.004 0.000 1.027 107 T CA -1.134 61.059 62.100 0.156 0.000 0.988 107 T CB 1.937 70.815 68.868 0.016 0.000 1.043 107 T HN 0.662 nan 8.240 nan 0.000 0.461 108 K N 1.909 122.165 120.400 -0.240 0.000 2.382 108 K HA 0.361 4.681 4.320 0.000 0.000 0.275 108 K C 0.693 177.109 176.600 -0.308 0.000 1.009 108 K CA -0.332 55.563 56.287 -0.652 0.000 0.970 108 K CB 0.268 32.476 32.500 -0.486 0.000 0.934 108 K HN 0.775 nan 8.250 nan 0.000 0.479 109 I N -0.636 119.777 120.570 -0.262 0.000 4.526 109 I HA 0.305 4.476 4.170 0.000 0.000 0.330 109 I C 0.154 176.235 176.117 -0.058 0.000 1.323 109 I CA -0.662 60.568 61.300 -0.116 0.000 1.218 109 I CB 0.464 38.423 38.000 -0.069 0.000 1.233 109 I HN 0.274 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.463 120.500 -0.062 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.101 56.100 0.002 0.000 0.921 110 R CB 0.000 30.337 30.300 0.062 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535