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 2uxb_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 R N 1.243 121.738 120.500 -0.008 0.000 2.890 3 R HA 0.408 4.748 4.340 0.000 0.000 0.271 3 R C -0.087 176.217 176.300 0.007 0.000 0.983 3 R CA 0.557 56.656 56.100 -0.002 0.000 1.145 3 R CB -0.286 30.014 30.300 0.000 0.000 1.050 3 R HN 0.316 nan 8.270 nan 0.000 0.465 4 S N 0.082 115.789 115.700 0.012 0.000 2.582 4 S HA 0.250 4.720 4.470 0.000 0.000 0.296 4 S C -0.217 174.394 174.600 0.018 0.000 1.118 4 S CA -1.067 57.142 58.200 0.015 0.000 0.947 4 S CB 0.775 63.980 63.200 0.008 0.000 1.131 4 S HN 0.624 nan 8.310 nan 0.000 0.453 5 L N 1.803 123.043 121.223 0.027 0.000 2.586 5 L HA 0.532 4.872 4.340 0.000 0.000 0.204 5 L C 1.341 178.227 176.870 0.027 0.000 1.053 5 L CA -0.325 54.534 54.840 0.032 0.000 0.856 5 L CB -0.389 41.704 42.059 0.056 0.000 1.192 5 L HN 0.911 nan 8.230 nan 0.000 0.484 6 K N 0.045 120.463 120.400 0.030 0.000 8.075 6 K HA -0.065 4.255 4.320 0.000 0.000 0.189 6 K C -0.894 175.724 176.600 0.031 0.000 1.601 6 K CA 0.514 56.817 56.287 0.026 0.000 0.930 6 K CB -0.485 32.028 32.500 0.022 0.000 0.359 6 K HN 0.183 nan 8.250 nan 0.000 0.419 7 K N 0.153 120.574 120.400 0.035 0.000 2.790 7 K HA 0.557 4.877 4.320 0.000 0.000 0.253 7 K C -0.403 176.225 176.600 0.046 0.000 1.082 7 K CA -0.068 56.240 56.287 0.036 0.000 1.067 7 K CB 1.703 34.220 32.500 0.028 0.000 1.284 7 K HN 0.679 nan 8.250 nan 0.000 0.529 8 G N 1.552 110.386 108.800 0.057 0.000 2.465 8 G HA2 -0.056 3.904 3.960 0.000 0.000 0.230 8 G HA3 -0.056 3.904 3.960 0.000 0.000 0.230 8 G C -0.332 174.632 174.900 0.106 0.000 1.324 8 G CA -0.815 44.329 45.100 0.074 0.000 0.878 8 G HN 0.348 nan 8.290 nan 0.000 0.497 9 V N 1.010 120.977 119.914 0.087 0.000 2.703 9 V HA 0.008 4.128 4.120 0.000 0.000 0.300 9 V C 1.022 177.199 176.094 0.139 0.000 1.063 9 V CA 0.637 63.001 62.300 0.106 0.000 1.240 9 V CB -0.267 31.596 31.823 0.067 0.000 0.845 9 V HN 0.475 nan 8.190 nan 0.000 0.476 10 F N 6.152 126.116 119.950 0.023 0.000 2.429 10 F HA 0.564 5.091 4.527 0.000 0.000 0.348 10 F C 0.169 175.979 175.800 0.016 0.000 1.109 10 F CA -0.083 57.929 58.000 0.020 0.000 1.232 10 F CB 1.047 40.063 39.000 0.026 0.000 1.157 10 F HN 0.229 nan 8.300 nan 0.000 0.564 11 V N 4.553 123.986 119.914 -0.802 0.000 2.770 11 V HA 0.036 4.156 4.120 0.000 0.000 0.280 11 V C -1.305 174.306 176.094 -0.805 0.000 1.189 11 V CA -1.308 60.649 62.300 -0.573 0.000 0.932 11 V CB 1.485 33.152 31.823 -0.260 0.000 1.065 11 V HN 0.639 nan 8.190 nan 0.000 0.462 12 D N 3.797 123.739 120.400 -0.764 0.000 2.662 12 D HA -0.021 4.619 4.640 0.000 0.000 0.237 12 D C 1.148 177.164 176.300 -0.472 0.000 1.154 12 D CA 0.667 54.316 54.000 -0.585 0.000 0.861 12 D CB 0.773 41.247 40.800 -0.544 0.000 1.146 12 D HN 0.795 nan 8.370 nan 0.000 0.518 13 D N 1.900 122.126 120.400 -0.289 0.000 2.239 13 D HA -0.295 4.345 4.640 0.000 0.000 0.202 13 D C 1.455 177.699 176.300 -0.094 0.000 0.993 13 D CA 1.421 55.331 54.000 -0.150 0.000 0.874 13 D CB -0.557 40.213 40.800 -0.051 0.000 0.922 13 D HN 0.787 nan 8.370 nan 0.000 0.464 14 H N -0.018 119.030 119.070 -0.036 0.000 2.547 14 H HA 0.137 4.693 4.556 0.000 0.000 0.266 14 H C 1.746 177.072 175.328 -0.005 0.000 0.988 14 H CA 0.790 56.830 56.048 -0.013 0.000 1.147 14 H CB -0.040 29.723 29.762 0.001 0.000 1.365 14 H HN 0.388 nan 8.280 nan 0.000 0.589 15 L N -2.001 119.040 121.223 -0.304 0.000 2.537 15 L HA 0.206 4.546 4.340 0.000 0.000 0.224 15 L C 2.032 178.846 176.870 -0.094 0.000 1.065 15 L CA 0.235 54.976 54.840 -0.165 0.000 0.860 15 L CB -0.542 41.377 42.059 -0.233 0.000 1.086 15 L HN 0.068 nan 8.230 nan 0.000 0.482 16 L N 1.438 122.589 121.223 -0.120 0.000 2.007 16 L HA -0.093 4.247 4.340 0.000 0.000 0.205 16 L C 2.701 179.546 176.870 -0.041 0.000 1.073 16 L CA 2.305 57.099 54.840 -0.077 0.000 0.744 16 L CB -0.809 41.193 42.059 -0.095 0.000 0.898 16 L HN 0.653 nan 8.230 nan 0.000 0.435 17 E N -0.859 119.322 120.200 -0.032 0.000 2.463 17 E HA -0.273 4.077 4.350 0.000 0.000 0.201 17 E C 1.847 178.443 176.600 -0.006 0.000 1.045 17 E CA 1.048 57.440 56.400 -0.013 0.000 0.872 17 E CB -0.388 29.312 29.700 -0.000 0.000 0.797 17 E HN 0.498 nan 8.360 nan 0.000 0.538 18 K N 0.642 121.039 120.400 -0.005 0.000 2.379 18 K HA 0.054 4.374 4.320 0.000 0.000 0.194 18 K C 1.457 178.046 176.600 -0.018 0.000 1.031 18 K CA 0.400 56.688 56.287 0.002 0.000 1.037 18 K CB 0.751 33.269 32.500 0.031 0.000 0.824 18 K HN 0.139 nan 8.250 nan 0.000 0.516 19 V N 0.398 120.299 119.914 -0.021 0.000 3.251 19 V HA -0.022 4.098 4.120 0.000 0.000 0.239 19 V C 1.323 177.409 176.094 -0.014 0.000 1.332 19 V CA 0.241 62.527 62.300 -0.023 0.000 1.224 19 V CB 0.244 32.074 31.823 0.013 0.000 1.004 19 V HN 0.282 nan 8.190 nan 0.000 0.464 20 L N 0.071 121.289 121.223 -0.007 0.000 2.353 20 L HA 0.030 4.370 4.340 0.000 0.000 0.220 20 L C 1.851 178.716 176.870 -0.009 0.000 1.133 20 L CA 2.030 56.870 54.840 -0.001 0.000 0.798 20 L CB -1.323 40.731 42.059 -0.007 0.000 0.922 20 L HN 0.403 nan 8.230 nan 0.000 0.445 21 E N 0.538 120.725 120.200 -0.022 0.000 2.057 21 E HA 0.038 4.388 4.350 0.000 0.000 0.190 21 E C 2.226 178.800 176.600 -0.045 0.000 0.969 21 E CA 0.743 57.127 56.400 -0.027 0.000 0.812 21 E CB -0.282 29.403 29.700 -0.025 0.000 0.777 21 E HN 0.488 nan 8.360 nan 0.000 0.455 22 L N 1.877 123.056 121.223 -0.074 0.000 2.270 22 L HA -0.221 4.119 4.340 0.000 0.000 0.217 22 L C 1.948 178.736 176.870 -0.135 0.000 1.107 22 L CA 0.580 55.344 54.840 -0.126 0.000 0.772 22 L CB -0.685 41.254 42.059 -0.201 0.000 0.902 22 L HN 0.175 nan 8.230 nan 0.000 0.439 23 N N 0.557 119.211 118.700 -0.076 0.000 2.171 23 N HA -0.100 4.640 4.740 0.000 0.000 0.184 23 N C 2.009 177.516 175.510 -0.005 0.000 1.021 23 N CA 1.399 54.443 53.050 -0.009 0.000 0.854 23 N CB -0.156 38.364 38.487 0.055 0.000 0.994 23 N HN 0.314 nan 8.380 nan 0.000 0.426 24 A N 1.595 124.407 122.820 -0.013 0.000 2.032 24 A HA -0.184 4.136 4.320 0.000 0.000 0.221 24 A C 2.124 179.699 177.584 -0.014 0.000 1.165 24 A CA 1.451 53.482 52.037 -0.010 0.000 0.645 24 A CB -0.319 18.674 19.000 -0.012 0.000 0.807 24 A HN 0.287 nan 8.150 nan 0.000 0.453 25 K N -2.483 117.901 120.400 -0.027 0.000 2.137 25 K HA 0.217 4.537 4.320 0.000 0.000 0.202 25 K C 1.534 178.122 176.600 -0.020 0.000 1.052 25 K CA 0.785 57.056 56.287 -0.028 0.000 0.961 25 K CB 0.003 32.477 32.500 -0.044 0.000 0.741 25 K HN 0.591 nan 8.250 nan 0.000 0.452 26 G N 0.302 109.092 108.800 -0.017 0.000 3.435 26 G HA2 -0.136 3.824 3.960 0.000 0.000 0.197 26 G HA3 -0.136 3.824 3.960 0.000 0.000 0.197 26 G C -0.158 174.751 174.900 0.015 0.000 1.497 26 G CA -0.376 44.728 45.100 0.006 0.000 1.043 26 G HN 0.273 nan 8.290 nan 0.000 0.466 27 E N -1.135 119.043 120.200 -0.036 0.000 2.421 27 E HA 0.691 5.041 4.350 0.000 0.000 0.265 27 E C -1.292 175.215 176.600 -0.154 0.000 0.990 27 E CA -0.881 55.479 56.400 -0.067 0.000 0.874 27 E CB 2.124 31.824 29.700 0.001 0.000 1.646 27 E HN 0.190 nan 8.360 nan 0.000 0.451 28 K N 1.268 121.569 120.400 -0.165 0.000 2.788 28 K HA 0.158 4.478 4.320 0.000 0.000 0.247 28 K C -1.839 174.693 176.600 -0.113 0.000 1.442 28 K CA -0.229 55.969 56.287 -0.149 0.000 0.859 28 K CB -0.086 32.294 32.500 -0.201 0.000 1.359 28 K HN 0.321 nan 8.250 nan 0.000 0.502 29 R N 2.599 123.051 120.500 -0.079 0.000 3.252 29 R HA 0.072 4.412 4.340 0.000 0.000 0.333 29 R C 0.264 176.525 176.300 -0.066 0.000 0.722 29 R CA 0.743 56.800 56.100 -0.072 0.000 1.078 29 R CB -0.943 29.319 30.300 -0.062 0.000 0.898 29 R HN 0.649 nan 8.270 nan 0.000 0.379 30 L N 1.188 122.373 121.223 -0.062 0.000 0.595 30 L HA -0.245 4.095 4.340 0.000 0.000 0.356 30 L C -0.894 175.948 176.870 -0.046 0.000 1.004 30 L CA 0.169 54.980 54.840 -0.047 0.000 1.223 30 L CB 0.098 42.131 42.059 -0.044 0.000 0.049 30 L HN 0.559 nan 8.230 nan 0.000 0.097 31 I N 2.321 122.870 120.570 -0.034 0.000 3.595 31 I HA 0.557 4.727 4.170 0.000 0.000 0.289 31 I C -0.569 175.518 176.117 -0.049 0.000 1.145 31 I CA -0.408 60.872 61.300 -0.033 0.000 1.071 31 I CB 1.631 39.623 38.000 -0.013 0.000 1.364 31 I HN 0.658 nan 8.210 nan 0.000 0.486 32 K N 1.191 121.572 120.400 -0.032 0.000 2.572 32 K HA 0.561 4.881 4.320 0.000 0.000 0.244 32 K C -1.078 175.552 176.600 0.051 0.000 0.965 32 K CA -0.356 55.884 56.287 -0.078 0.000 0.943 32 K CB 1.175 33.632 32.500 -0.072 0.000 1.154 32 K HN 0.475 nan 8.250 nan 0.000 0.447 33 T N 1.584 116.161 114.554 0.039 0.000 2.934 33 T HA 0.358 4.708 4.350 0.000 0.000 0.283 33 T C -0.246 174.592 174.700 0.229 0.000 1.005 33 T CA -0.453 61.746 62.100 0.165 0.000 1.041 33 T CB 1.067 70.013 68.868 0.130 0.000 1.042 33 T HN 0.679 nan 8.240 nan 0.000 0.505 34 W N 1.212 122.639 121.300 0.212 0.000 1.526 34 W HA 0.155 4.815 4.660 0.000 0.000 0.218 34 W C 0.178 176.830 176.519 0.221 0.000 0.797 34 W CA -0.266 57.219 57.345 0.234 0.000 0.997 34 W CB 0.223 29.783 29.460 0.167 0.000 0.926 34 W HN 0.684 nan 8.180 nan 0.000 0.483 35 S N 1.055 116.995 115.700 0.399 0.000 2.150 35 S HA 0.251 4.721 4.470 0.000 0.000 0.171 35 S C 0.979 175.711 174.600 0.221 0.000 1.620 35 S CA -0.624 57.761 58.200 0.310 0.000 1.190 35 S CB 0.440 63.824 63.200 0.306 0.000 1.102 35 S HN 0.246 nan 8.310 nan 0.000 0.464 36 R N 2.262 122.884 120.500 0.203 0.000 2.285 36 R HA -0.044 4.296 4.340 0.000 0.000 0.213 36 R C 0.928 177.328 176.300 0.166 0.000 1.068 36 R CA 0.324 56.523 56.100 0.165 0.000 1.004 36 R CB -0.493 29.891 30.300 0.139 0.000 0.873 36 R HN 0.640 nan 8.270 nan 0.000 0.467 37 R N 1.870 122.483 120.500 0.189 0.000 4.464 37 R HA 0.106 4.446 4.340 0.000 0.000 0.229 37 R C -0.783 175.694 176.300 0.295 0.000 1.916 37 R CA 0.113 56.336 56.100 0.203 0.000 1.601 37 R CB -0.069 30.341 30.300 0.183 0.000 1.315 37 R HN 0.187 nan 8.270 nan 0.000 0.725 38 S N -0.895 114.938 115.700 0.222 0.000 2.614 38 S HA 0.311 4.781 4.470 0.000 0.000 0.288 38 S C -0.081 174.596 174.600 0.129 0.000 1.137 38 S CA -0.736 57.570 58.200 0.177 0.000 0.992 38 S CB 1.973 65.191 63.200 0.030 0.000 1.026 38 S HN 0.186 nan 8.310 nan 0.000 0.486 39 T N 3.273 117.907 114.554 0.132 0.000 2.616 39 T HA 0.302 4.652 4.350 0.000 0.000 0.327 39 T C 0.375 175.110 174.700 0.058 0.000 1.049 39 T CA -0.097 62.070 62.100 0.111 0.000 1.022 39 T CB -0.066 68.867 68.868 0.107 0.000 1.009 39 T HN 0.671 nan 8.240 nan 0.000 0.535 40 I N 0.523 121.124 120.570 0.052 0.000 2.740 40 I HA 0.572 4.742 4.170 0.000 0.000 0.303 40 I C -0.414 175.698 176.117 -0.009 0.000 1.044 40 I CA -1.140 60.163 61.300 0.004 0.000 1.064 40 I CB 2.048 40.032 38.000 -0.026 0.000 1.249 40 I HN 0.384 nan 8.210 nan 0.000 0.433 41 V N 1.892 121.790 119.914 -0.027 0.000 2.962 41 V HA 0.492 4.612 4.120 0.000 0.000 0.313 41 V C -2.536 173.533 176.094 -0.041 0.000 1.099 41 V CA -1.746 60.538 62.300 -0.027 0.000 0.971 41 V CB 1.492 33.302 31.823 -0.022 0.000 1.028 41 V HN 0.467 nan 8.190 nan 0.000 0.430 42 P HA -0.159 nan 4.420 nan 0.000 0.216 42 P C 0.975 178.247 177.300 -0.047 0.000 1.153 42 P CA 1.721 64.791 63.100 -0.049 0.000 0.858 42 P CB 0.007 31.685 31.700 -0.037 0.000 0.789 43 E N -0.967 119.217 120.200 -0.027 0.000 2.506 43 E HA -0.070 4.280 4.350 0.000 0.000 0.210 43 E C 1.172 177.775 176.600 0.005 0.000 1.325 43 E CA 0.330 56.725 56.400 -0.008 0.000 1.273 43 E CB -0.884 28.817 29.700 0.000 0.000 1.276 43 E HN 0.348 nan 8.360 nan 0.000 0.442 44 M N -0.274 119.306 119.600 -0.034 0.000 2.046 44 M HA 0.072 4.552 4.480 0.000 0.000 0.246 44 M C -0.156 176.048 176.300 -0.160 0.000 1.248 44 M CA 0.042 55.325 55.300 -0.028 0.000 1.053 44 M CB 1.102 33.687 32.600 -0.024 0.000 1.741 44 M HN -0.035 nan 8.290 nan 0.000 0.606 45 V N 2.166 121.983 119.914 -0.162 0.000 3.083 45 V HA 0.225 4.345 4.120 0.000 0.000 0.303 45 V C 1.397 177.293 176.094 -0.330 0.000 1.151 45 V CA 1.575 63.766 62.300 -0.181 0.000 1.275 45 V CB 0.082 31.830 31.823 -0.125 0.000 0.950 45 V HN 0.833 nan 8.190 nan 0.000 0.506 46 G N 2.056 110.745 108.800 -0.185 0.000 4.024 46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 46 G C 0.366 175.165 174.900 -0.168 0.000 1.608 46 G CA 0.110 45.099 45.100 -0.186 0.000 1.221 46 G HN 0.855 nan 8.290 nan 0.000 0.623 47 H N 1.102 120.151 119.070 -0.034 0.000 1.879 47 H HA 0.511 5.067 4.556 0.000 0.000 0.344 47 H C 0.161 175.369 175.328 -0.200 0.000 2.156 47 H CA 1.206 57.176 56.048 -0.131 0.000 1.327 47 H CB -0.772 28.942 29.762 -0.079 0.000 1.598 47 H HN 0.503 nan 8.280 nan 0.000 0.459 48 T N 0.602 115.152 114.554 -0.007 0.000 2.952 48 T HA 0.511 4.861 4.350 0.000 0.000 0.305 48 T C 0.055 174.760 174.700 0.009 0.000 1.064 48 T CA -0.592 61.476 62.100 -0.054 0.000 1.008 48 T CB 1.500 70.273 68.868 -0.158 0.000 1.078 48 T HN 0.290 nan 8.240 nan 0.000 0.459 49 I N 1.900 122.487 120.570 0.028 0.000 2.603 49 I HA 0.707 4.877 4.170 0.000 0.000 0.300 49 I C -0.124 176.011 176.117 0.031 0.000 1.017 49 I CA -1.224 60.093 61.300 0.028 0.000 1.098 49 I CB 1.867 39.889 38.000 0.038 0.000 1.279 49 I HN 0.703 nan 8.210 nan 0.000 0.437 50 A N 6.100 128.931 122.820 0.018 0.000 2.258 50 A HA 0.702 5.022 4.320 0.000 0.000 0.316 50 A C -0.783 176.840 177.584 0.066 0.000 1.279 50 A CA -0.422 51.633 52.037 0.030 0.000 0.876 50 A CB 0.740 19.722 19.000 -0.029 0.000 1.170 50 A HN 0.406 nan 8.150 nan 0.000 0.520 51 V N 2.968 122.946 119.914 0.106 0.000 2.513 51 V HA 0.294 4.414 4.120 0.000 0.000 0.299 51 V C -0.473 175.702 176.094 0.135 0.000 1.035 51 V CA -0.628 61.746 62.300 0.124 0.000 0.889 51 V CB 1.320 33.205 31.823 0.103 0.000 0.988 51 V HN 0.812 nan 8.190 nan 0.000 0.440 52 Y N 4.135 124.385 120.300 -0.083 0.000 2.316 52 Y HA 0.367 4.917 4.550 0.000 0.000 0.324 52 Y C 0.953 176.754 175.900 -0.166 0.000 1.267 52 Y CA -0.635 57.265 58.100 -0.333 0.000 1.311 52 Y CB 1.387 39.409 38.460 -0.730 0.000 1.267 52 Y HN 0.829 nan 8.280 nan 0.000 0.516 53 N N 0.271 118.536 118.700 -0.726 0.000 2.143 53 N HA 0.292 5.032 4.740 0.000 0.000 0.229 53 N C 0.431 175.622 175.510 -0.532 0.000 1.294 53 N CA 0.324 53.111 53.050 -0.437 0.000 0.883 53 N CB 1.161 39.485 38.487 -0.271 0.000 1.148 53 N HN 0.830 nan 8.380 nan 0.000 0.511 54 G N 0.158 108.323 108.800 -1.058 0.000 2.260 54 G HA2 -0.229 3.731 3.960 0.000 0.000 0.179 54 G HA3 -0.229 3.731 3.960 0.000 0.000 0.179 54 G C 0.558 175.144 174.900 -0.524 0.000 1.002 54 G CA 0.333 45.115 45.100 -0.531 0.000 0.677 54 G HN 0.474 nan 8.290 nan 0.000 0.486 55 K N -0.763 119.059 120.400 -0.962 0.000 2.473 55 K HA 0.231 4.551 4.320 0.000 0.000 0.183 55 K C 0.035 176.507 176.600 -0.213 0.000 1.854 55 K CA 0.636 56.747 56.287 -0.293 0.000 1.084 55 K CB 0.236 32.651 32.500 -0.141 0.000 1.684 55 K HN 0.253 nan 8.250 nan 0.000 0.565 56 Q N 0.381 119.845 119.800 -0.560 0.000 2.379 56 Q HA 0.304 4.644 4.340 0.000 0.000 0.278 56 Q C -1.271 174.611 176.000 -0.197 0.000 1.068 56 Q CA -0.633 55.042 55.803 -0.214 0.000 0.816 56 Q CB 1.765 30.423 28.738 -0.133 0.000 1.387 56 Q HN 0.252 nan 8.270 nan 0.000 0.413 57 H N 1.317 120.445 119.070 0.097 0.000 2.685 57 H HA 0.266 4.822 4.556 0.000 0.000 0.286 57 H C -0.000 175.328 175.328 0.000 0.000 1.102 57 H CA -0.217 55.850 56.048 0.032 0.000 1.254 57 H CB 0.790 30.525 29.762 -0.046 0.000 1.397 57 H HN 0.321 nan 8.280 nan 0.000 0.473 58 V N 2.822 122.792 119.914 0.094 0.000 2.530 58 V HA 0.319 4.439 4.120 0.000 0.000 0.282 58 V C -2.277 173.860 176.094 0.072 0.000 1.048 58 V CA -2.180 60.160 62.300 0.065 0.000 0.997 58 V CB 1.327 33.178 31.823 0.046 0.000 0.987 58 V HN 0.461 nan 8.190 nan 0.000 0.477 59 P HA 0.192 nan 4.420 nan 0.000 0.269 59 P C -0.559 176.788 177.300 0.080 0.000 1.263 59 P CA 0.124 63.259 63.100 0.060 0.000 0.813 59 P CB 0.886 32.617 31.700 0.053 0.000 0.868 60 V N 5.826 125.786 119.914 0.078 0.000 2.326 60 V HA 0.188 4.308 4.120 0.000 0.000 0.281 60 V C -0.044 176.120 176.094 0.117 0.000 1.015 60 V CA -0.895 61.459 62.300 0.090 0.000 0.823 60 V CB 0.877 32.739 31.823 0.066 0.000 1.009 60 V HN 0.472 nan 8.190 nan 0.000 0.436 61 Y N 5.682 125.968 120.300 -0.024 0.000 2.504 61 Y HA 0.469 5.019 4.550 0.000 0.000 0.351 61 Y C 0.348 176.194 175.900 -0.091 0.000 0.988 61 Y CA -1.036 57.041 58.100 -0.040 0.000 1.239 61 Y CB 0.964 39.411 38.460 -0.022 0.000 1.128 61 Y HN 0.650 nan 8.280 nan 0.000 0.525 62 I N 6.233 126.956 120.570 0.256 0.000 2.648 62 I HA 0.054 4.224 4.170 0.000 0.000 0.284 62 I C -0.314 175.769 176.117 -0.056 0.000 1.153 62 I CA 0.896 62.193 61.300 -0.004 0.000 1.426 62 I CB 0.827 38.801 38.000 -0.044 0.000 1.381 62 I HN 0.592 nan 8.210 nan 0.000 0.571 63 T N 5.857 120.295 114.554 -0.195 0.000 2.916 63 T HA 0.245 4.595 4.350 0.000 0.000 0.292 63 T C 0.558 175.150 174.700 -0.180 0.000 1.055 63 T CA -0.303 61.673 62.100 -0.207 0.000 1.009 63 T CB 1.755 70.479 68.868 -0.240 0.000 1.118 63 T HN 0.651 nan 8.240 nan 0.000 0.497 64 E N 2.526 122.640 120.200 -0.143 0.000 2.007 64 E HA -0.232 4.118 4.350 0.000 0.000 0.203 64 E C 1.841 178.348 176.600 -0.154 0.000 1.020 64 E CA 2.600 58.925 56.400 -0.126 0.000 0.845 64 E CB -0.642 29.003 29.700 -0.092 0.000 0.779 64 E HN 0.727 nan 8.360 nan 0.000 0.466 65 N N 1.034 119.653 118.700 -0.134 0.000 2.231 65 N HA -0.325 4.415 4.740 0.000 0.000 0.199 65 N C 1.378 176.712 175.510 -0.294 0.000 0.965 65 N CA 2.605 55.570 53.050 -0.142 0.000 0.919 65 N CB -1.390 37.045 38.487 -0.086 0.000 1.067 65 N HN 0.551 nan 8.380 nan 0.000 0.583 66 M N -1.048 118.334 119.600 -0.363 0.000 3.700 66 M HA 0.303 4.783 4.480 0.000 0.000 0.190 66 M C -0.006 176.013 176.300 -0.468 0.000 1.422 66 M CA -0.237 54.672 55.300 -0.652 0.000 1.646 66 M CB 0.129 32.425 32.600 -0.506 0.000 1.154 66 M HN -0.028 nan 8.290 nan 0.000 0.506 67 V N 1.541 121.245 119.914 -0.349 0.000 2.267 67 V HA -0.039 4.081 4.120 0.000 0.000 0.228 67 V C 2.253 178.324 176.094 -0.040 0.000 1.040 67 V CA 2.112 64.322 62.300 -0.150 0.000 1.010 67 V CB -1.138 30.633 31.823 -0.087 0.000 0.649 67 V HN 0.783 nan 8.190 nan 0.000 0.464 68 G N -0.157 108.674 108.800 0.051 0.000 2.959 68 G HA2 -0.085 3.875 3.960 0.000 0.000 0.203 68 G HA3 -0.085 3.875 3.960 0.000 0.000 0.203 68 G C 0.375 175.466 174.900 0.317 0.000 1.176 68 G CA 0.011 45.207 45.100 0.161 0.000 0.860 68 G HN 0.674 nan 8.290 nan 0.000 0.507 69 H N -0.556 118.587 119.070 0.122 0.000 2.482 69 H HA 0.385 4.941 4.556 0.000 0.000 0.344 69 H C -0.111 175.342 175.328 0.208 0.000 1.151 69 H CA -0.931 55.251 56.048 0.224 0.000 1.300 69 H CB 1.421 31.471 29.762 0.479 0.000 1.494 69 H HN -0.061 nan 8.280 nan 0.000 0.542 70 K N 1.108 121.710 120.400 0.337 0.000 2.126 70 K HA 0.101 4.421 4.320 0.000 0.000 0.257 70 K C 1.004 177.793 176.600 0.314 0.000 1.007 70 K CA -0.215 56.221 56.287 0.249 0.000 0.928 70 K CB 0.643 33.246 32.500 0.172 0.000 1.013 70 K HN 0.452 nan 8.250 nan 0.000 0.473 71 L N 0.625 121.980 121.223 0.219 0.000 2.109 71 L HA -0.024 4.316 4.340 0.000 0.000 0.207 71 L C 1.834 178.847 176.870 0.239 0.000 1.086 71 L CA 1.573 56.537 54.840 0.207 0.000 0.760 71 L CB -0.266 41.875 42.059 0.136 0.000 0.910 71 L HN 0.940 nan 8.230 nan 0.000 0.437 72 G N -1.225 107.685 108.800 0.183 0.000 2.598 72 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 72 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 72 G C 1.349 176.313 174.900 0.107 0.000 1.131 72 G CA 0.118 45.297 45.100 0.132 0.000 0.785 72 G HN 0.395 nan 8.290 nan 0.000 0.539 73 E N -0.614 119.673 120.200 0.145 0.000 2.482 73 E HA 0.037 4.387 4.350 0.000 0.000 0.196 73 E C 0.629 177.091 176.600 -0.230 0.000 1.047 73 E CA 0.248 56.629 56.400 -0.032 0.000 0.869 73 E CB -0.021 29.658 29.700 -0.035 0.000 0.836 73 E HN 0.498 nan 8.360 nan 0.000 0.520 74 F N -0.459 119.517 119.950 0.044 0.000 2.746 74 F HA 0.375 4.902 4.527 0.000 0.000 0.320 74 F C 0.200 176.019 175.800 0.031 0.000 1.097 74 F CA -0.299 57.727 58.000 0.044 0.000 1.195 74 F CB 1.204 40.241 39.000 0.062 0.000 1.056 74 F HN -0.081 nan 8.300 nan 0.000 0.562 75 A N 2.199 125.106 122.820 0.144 0.000 2.293 75 A HA 0.581 4.901 4.320 0.000 0.000 0.312 75 A C -2.377 175.218 177.584 0.018 0.000 1.309 75 A CA -1.590 50.494 52.037 0.079 0.000 0.839 75 A CB -0.114 18.928 19.000 0.070 0.000 1.155 75 A HN -0.071 nan 8.150 nan 0.000 0.501 76 P HA -0.060 nan 4.420 nan 0.000 0.258 76 P C 0.481 177.760 177.300 -0.035 0.000 1.172 76 P CA 0.631 63.721 63.100 -0.015 0.000 0.762 76 P CB 0.750 32.445 31.700 -0.008 0.000 0.764 77 T N 2.719 117.253 114.554 -0.035 0.000 3.086 77 T HA 0.151 4.501 4.350 0.000 0.000 0.250 77 T C 0.602 175.277 174.700 -0.042 0.000 1.074 77 T CA 0.288 62.361 62.100 -0.045 0.000 0.988 77 T CB -0.049 68.799 68.868 -0.033 0.000 0.988 77 T HN 0.462 nan 8.240 nan 0.000 0.530 78 R N -0.963 119.521 120.500 -0.027 0.000 3.014 78 R HA 0.572 4.912 4.340 0.000 0.000 0.262 78 R C -1.412 174.893 176.300 0.008 0.000 1.066 78 R CA -0.899 55.195 56.100 -0.011 0.000 0.939 78 R CB 1.041 31.343 30.300 0.002 0.000 1.372 78 R HN 0.005 nan 8.270 nan 0.000 0.431 79 T N 0.469 115.045 114.554 0.037 0.000 2.971 79 T HA 0.513 4.863 4.350 0.000 0.000 0.304 79 T C -1.893 172.879 174.700 0.121 0.000 1.038 79 T CA -0.661 61.470 62.100 0.050 0.000 1.007 79 T CB 1.203 70.079 68.868 0.014 0.000 1.055 79 T HN 0.451 nan 8.240 nan 0.000 0.451 80 Y N 1.985 122.273 120.300 -0.020 0.000 2.644 80 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 80 Y C 0.341 176.232 175.900 -0.014 0.000 1.119 80 Y CA -1.468 56.622 58.100 -0.017 0.000 1.060 80 Y CB 1.429 39.878 38.460 -0.018 0.000 1.294 80 Y HN 0.735 nan 8.280 nan 0.000 0.472 81 R N 1.661 121.191 120.500 -1.617 0.000 3.264 81 R HA -0.107 4.233 4.340 0.000 0.000 0.251 81 R C -0.953 175.085 176.300 -0.436 0.000 0.971 81 R CA 1.203 56.658 56.100 -1.076 0.000 0.658 81 R CB -1.559 28.341 30.300 -0.666 0.000 1.095 81 R HN 1.438 nan 8.270 nan 0.000 0.443 82 G N 0.000 108.600 108.800 -0.334 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000