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 1n36_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 0.000 177.306 177.300 0.011 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 R N 0.090 120.597 120.500 0.013 0.000 2.867 3 R HA 0.823 5.163 4.340 0.000 0.000 0.268 3 R C -1.095 175.215 176.300 0.016 0.000 1.014 3 R CA -0.386 55.725 56.100 0.018 0.000 0.946 3 R CB 1.977 32.291 30.300 0.022 0.000 1.208 3 R HN 0.174 nan 8.270 nan 0.000 0.477 4 S N 0.841 116.553 115.700 0.021 0.000 2.583 4 S HA 0.327 4.797 4.470 0.000 0.000 0.294 4 S C -1.329 173.288 174.600 0.027 0.000 1.121 4 S CA -0.516 57.696 58.200 0.020 0.000 0.910 4 S CB 0.971 64.180 63.200 0.015 0.000 1.102 4 S HN 0.464 nan 8.310 nan 0.000 0.451 5 L N 4.361 125.600 121.223 0.027 0.000 2.691 5 L HA 0.656 4.996 4.340 0.000 0.000 0.185 5 L C 0.966 177.853 176.870 0.028 0.000 1.081 5 L CA 0.280 55.142 54.840 0.036 0.000 0.865 5 L CB -0.847 41.241 42.059 0.048 0.000 1.370 5 L HN 0.930 nan 8.230 nan 0.000 0.488 6 K N -0.185 120.229 120.400 0.022 0.000 7.852 6 K HA -0.164 4.156 4.320 0.000 0.000 0.216 6 K C -0.567 176.044 176.600 0.018 0.000 1.609 6 K CA 0.928 57.225 56.287 0.017 0.000 0.923 6 K CB -0.892 31.616 32.500 0.014 0.000 0.515 6 K HN 0.270 nan 8.250 nan 0.000 0.421 7 K N 1.200 121.610 120.400 0.016 0.000 2.206 7 K HA 0.491 4.811 4.320 0.000 0.000 0.268 7 K C 0.240 176.854 176.600 0.023 0.000 1.111 7 K CA 0.305 56.602 56.287 0.016 0.000 0.955 7 K CB 0.981 33.488 32.500 0.011 0.000 1.406 7 K HN 0.820 nan 8.250 nan 0.000 0.427 8 G N 1.708 110.527 108.800 0.032 0.000 2.330 8 G HA2 -0.155 3.805 3.960 0.000 0.000 0.125 8 G HA3 -0.155 3.805 3.960 0.000 0.000 0.125 8 G C -0.154 174.792 174.900 0.078 0.000 1.060 8 G CA -0.644 44.484 45.100 0.047 0.000 0.743 8 G HN 0.419 nan 8.290 nan 0.000 0.480 9 V N 0.164 120.119 119.914 0.069 0.000 2.975 9 V HA 0.251 4.371 4.120 0.000 0.000 0.300 9 V C 0.663 176.853 176.094 0.160 0.000 1.186 9 V CA 0.892 63.246 62.300 0.090 0.000 1.311 9 V CB 0.658 32.507 31.823 0.044 0.000 0.917 9 V HN 0.634 nan 8.190 nan 0.000 0.512 10 F N 4.841 124.789 119.950 -0.003 0.000 2.449 10 F HA 0.662 5.189 4.527 0.000 0.000 0.342 10 F C -0.407 175.386 175.800 -0.012 0.000 1.127 10 F CA -0.812 57.183 58.000 -0.009 0.000 0.975 10 F CB 1.524 40.520 39.000 -0.006 0.000 1.146 10 F HN 0.197 nan 8.300 nan 0.000 0.444 11 V N 5.183 124.619 119.914 -0.796 0.000 2.409 11 V HA 0.227 4.347 4.120 0.000 0.000 0.291 11 V C -0.493 174.896 176.094 -1.175 0.000 1.020 11 V CA -0.994 60.838 62.300 -0.779 0.000 0.848 11 V CB 1.310 32.933 31.823 -0.333 0.000 0.990 11 V HN 0.586 nan 8.190 nan 0.000 0.430 12 D N 4.053 123.737 120.400 -1.194 0.000 2.472 12 D HA 0.011 4.651 4.640 0.000 0.000 0.248 12 D C 0.613 176.598 176.300 -0.525 0.000 1.174 12 D CA 0.043 53.531 54.000 -0.853 0.000 0.883 12 D CB 1.015 41.469 40.800 -0.576 0.000 1.149 12 D HN 0.723 nan 8.370 nan 0.000 0.488 13 D N 2.789 122.979 120.400 -0.349 0.000 2.652 13 D HA -0.078 4.562 4.640 0.000 0.000 0.247 13 D C 0.645 176.943 176.300 -0.002 0.000 1.232 13 D CA 0.054 53.980 54.000 -0.122 0.000 0.863 13 D CB -0.149 40.655 40.800 0.006 0.000 1.023 13 D HN 0.438 nan 8.370 nan 0.000 0.474 14 H N -0.275 118.815 119.070 0.034 0.000 2.506 14 H HA 0.142 4.698 4.556 0.000 0.000 0.289 14 H C 1.863 177.212 175.328 0.036 0.000 1.009 14 H CA 0.521 56.593 56.048 0.041 0.000 1.303 14 H CB 0.301 30.099 29.762 0.060 0.000 1.453 14 H HN 0.247 nan 8.280 nan 0.000 0.526 15 L N -1.452 119.833 121.223 0.104 0.000 2.433 15 L HA 0.234 4.574 4.340 0.000 0.000 0.200 15 L C 2.219 179.111 176.870 0.037 0.000 1.059 15 L CA 0.460 55.344 54.840 0.074 0.000 0.835 15 L CB -1.062 41.042 42.059 0.074 0.000 1.076 15 L HN -0.053 nan 8.230 nan 0.000 0.481 16 L N 0.547 121.752 121.223 -0.030 0.000 2.043 16 L HA -0.184 4.156 4.340 0.000 0.000 0.212 16 L C 2.577 179.447 176.870 0.001 0.000 1.075 16 L CA 2.164 56.982 54.840 -0.037 0.000 0.752 16 L CB -0.553 41.441 42.059 -0.109 0.000 0.891 16 L HN 0.594 nan 8.230 nan 0.000 0.432 17 E N 1.086 121.289 120.200 0.005 0.000 1.998 17 E HA -0.257 4.093 4.350 0.000 0.000 0.196 17 E C 1.393 178.014 176.600 0.034 0.000 1.003 17 E CA 1.939 58.355 56.400 0.026 0.000 0.829 17 E CB -0.455 29.272 29.700 0.045 0.000 0.777 17 E HN 0.564 nan 8.360 nan 0.000 0.460 18 K N 0.204 120.629 120.400 0.041 0.000 3.358 18 K HA 0.068 4.388 4.320 0.000 0.000 0.297 18 K C 0.499 177.116 176.600 0.029 0.000 1.064 18 K CA 0.170 56.474 56.287 0.028 0.000 1.144 18 K CB 0.361 32.877 32.500 0.026 0.000 1.289 18 K HN 0.106 nan 8.250 nan 0.000 0.372 19 V N 0.357 120.304 119.914 0.056 0.000 3.177 19 V HA -0.016 4.104 4.120 0.000 0.000 0.219 19 V C 1.616 177.777 176.094 0.111 0.000 1.344 19 V CA 0.149 62.529 62.300 0.133 0.000 1.324 19 V CB 0.007 31.916 31.823 0.143 0.000 1.165 19 V HN 0.477 nan 8.190 nan 0.000 0.510 20 L N 0.312 121.572 121.223 0.061 0.000 2.079 20 L HA -0.185 4.155 4.340 0.000 0.000 0.210 20 L C 2.278 179.169 176.870 0.035 0.000 1.081 20 L CA 2.139 57.004 54.840 0.042 0.000 0.752 20 L CB -0.802 41.272 42.059 0.025 0.000 0.896 20 L HN 0.415 nan 8.230 nan 0.000 0.433 21 E N 0.875 121.091 120.200 0.026 0.000 2.016 21 E HA -0.144 4.206 4.350 0.000 0.000 0.190 21 E C 2.321 178.925 176.600 0.007 0.000 0.985 21 E CA 1.021 57.428 56.400 0.013 0.000 0.802 21 E CB -0.319 29.384 29.700 0.006 0.000 0.762 21 E HN 0.363 nan 8.360 nan 0.000 0.448 22 L N 1.642 122.862 121.223 -0.005 0.000 1.991 22 L HA -0.312 4.028 4.340 0.000 0.000 0.221 22 L C 2.110 178.982 176.870 0.003 0.000 1.079 22 L CA 1.364 56.180 54.840 -0.041 0.000 0.778 22 L CB -1.265 40.709 42.059 -0.142 0.000 0.893 22 L HN 0.128 nan 8.230 nan 0.000 0.437 23 N N 1.020 119.762 118.700 0.070 0.000 2.073 23 N HA -0.270 4.470 4.740 0.000 0.000 0.199 23 N C 1.684 177.219 175.510 0.042 0.000 1.023 23 N CA 1.957 55.061 53.050 0.091 0.000 0.880 23 N CB -0.762 37.778 38.487 0.088 0.000 1.052 23 N HN 0.470 nan 8.380 nan 0.000 0.449 24 A N 0.177 123.013 122.820 0.026 0.000 2.304 24 A HA -0.133 4.187 4.320 0.000 0.000 0.203 24 A C 0.701 178.289 177.584 0.008 0.000 1.309 24 A CA 1.327 53.373 52.037 0.014 0.000 0.814 24 A CB -0.388 18.618 19.000 0.010 0.000 0.744 24 A HN 0.445 nan 8.150 nan 0.000 0.521 25 K N -2.679 117.726 120.400 0.008 0.000 2.614 25 K HA 0.387 4.707 4.320 0.000 0.000 0.198 25 K C 0.508 177.110 176.600 0.002 0.000 1.338 25 K CA 0.477 56.764 56.287 0.001 0.000 1.066 25 K CB 0.153 32.648 32.500 -0.008 0.000 1.119 25 K HN 0.811 nan 8.250 nan 0.000 0.609 26 G N 1.262 110.070 108.800 0.014 0.000 2.155 26 G HA2 -0.139 3.821 3.960 0.000 0.000 0.135 26 G HA3 -0.139 3.821 3.960 0.000 0.000 0.135 26 G C -0.662 174.257 174.900 0.033 0.000 1.023 26 G CA -0.257 44.854 45.100 0.019 0.000 0.688 26 G HN 0.034 nan 8.290 nan 0.000 0.499 27 E N -1.604 118.625 120.200 0.048 0.000 9.117 27 E HA -0.158 4.192 4.350 0.000 0.000 0.474 27 E C 0.694 177.254 176.600 -0.065 0.000 1.367 27 E CA 0.974 57.414 56.400 0.068 0.000 2.381 27 E CB -0.597 29.256 29.700 0.254 0.000 1.023 27 E HN 0.483 nan 8.360 nan 0.000 0.272 28 K N 1.128 121.391 120.400 -0.229 0.000 3.054 28 K HA 0.179 4.499 4.320 0.000 0.000 0.348 28 K C 0.116 176.611 176.600 -0.175 0.000 1.024 28 K CA 0.358 56.516 56.287 -0.214 0.000 1.316 28 K CB 0.181 32.513 32.500 -0.280 0.000 1.328 28 K HN 0.447 nan 8.250 nan 0.000 0.534 29 R N 0.379 120.777 120.500 -0.170 0.000 2.837 29 R HA 0.289 4.629 4.340 0.000 0.000 0.245 29 R C -1.357 174.876 176.300 -0.112 0.000 1.712 29 R CA -0.188 55.838 56.100 -0.122 0.000 1.539 29 R CB 0.211 30.459 30.300 -0.087 0.000 1.490 29 R HN 0.585 nan 8.270 nan 0.000 0.667 30 L N 2.359 123.511 121.223 -0.119 0.000 2.895 30 L HA -0.183 4.157 4.340 0.000 0.000 0.661 30 L C -0.553 176.270 176.870 -0.080 0.000 1.020 30 L CA -0.253 54.540 54.840 -0.079 0.000 1.342 30 L CB -0.066 41.954 42.059 -0.065 0.000 1.851 30 L HN 0.429 nan 8.230 nan 0.000 0.881 31 I N 4.352 124.879 120.570 -0.073 0.000 3.112 31 I HA -0.026 4.144 4.170 0.000 0.000 0.284 31 I C 1.327 177.425 176.117 -0.032 0.000 1.227 31 I CA 0.654 61.926 61.300 -0.047 0.000 1.369 31 I CB 0.955 38.951 38.000 -0.007 0.000 1.376 31 I HN 0.687 nan 8.210 nan 0.000 0.608 32 K N 0.163 120.555 120.400 -0.014 0.000 2.438 32 K HA 0.087 4.407 4.320 0.000 0.000 0.206 32 K C 0.467 177.114 176.600 0.079 0.000 1.081 32 K CA -0.196 56.060 56.287 -0.051 0.000 1.053 32 K CB -0.540 31.922 32.500 -0.063 0.000 0.908 32 K HN 0.404 nan 8.250 nan 0.000 0.556 33 T N 1.506 116.162 114.554 0.169 0.000 2.831 33 T HA -0.042 4.308 4.350 0.000 0.000 0.291 33 T C 0.558 175.514 174.700 0.427 0.000 0.981 33 T CA -0.082 62.208 62.100 0.317 0.000 1.174 33 T CB -0.075 68.941 68.868 0.246 0.000 0.929 33 T HN 0.394 nan 8.240 nan 0.000 0.532 34 W N 3.180 124.525 121.300 0.075 0.000 2.274 34 W HA -0.216 4.444 4.660 0.000 0.000 0.333 34 W C 1.807 178.443 176.519 0.194 0.000 1.290 34 W CA 0.976 58.435 57.345 0.190 0.000 1.208 34 W CB -0.998 28.552 29.460 0.149 0.000 1.155 34 W HN 0.695 nan 8.180 nan 0.000 0.462 35 S N 0.998 116.993 115.700 0.493 0.000 4.452 35 S HA -0.242 4.228 4.470 0.000 0.000 0.224 35 S C 0.832 175.592 174.600 0.267 0.000 0.446 35 S CA 1.079 59.504 58.200 0.376 0.000 1.280 35 S CB -0.449 62.978 63.200 0.379 0.000 2.127 35 S HN 0.430 nan 8.310 nan 0.000 0.316 36 R N 3.582 124.233 120.500 0.253 0.000 2.508 36 R HA 0.216 4.556 4.340 0.000 0.000 0.300 36 R C 0.975 177.380 176.300 0.175 0.000 0.970 36 R CA -0.026 56.194 56.100 0.199 0.000 1.102 36 R CB 0.049 30.469 30.300 0.200 0.000 1.246 36 R HN 0.673 nan 8.270 nan 0.000 0.539 37 R N 0.115 120.723 120.500 0.180 0.000 2.586 37 R HA 0.258 4.598 4.340 0.000 0.000 0.336 37 R C -0.235 176.135 176.300 0.117 0.000 1.060 37 R CA -0.269 55.935 56.100 0.174 0.000 1.079 37 R CB 0.693 31.127 30.300 0.224 0.000 1.317 37 R HN -0.018 nan 8.270 nan 0.000 0.568 38 S N 0.774 116.483 115.700 0.016 0.000 2.437 38 S HA 0.206 4.676 4.470 0.000 0.000 0.305 38 S C -0.112 174.420 174.600 -0.113 0.000 1.109 38 S CA -0.375 57.714 58.200 -0.185 0.000 1.099 38 S CB 1.536 64.599 63.200 -0.227 0.000 1.004 38 S HN 0.246 nan 8.310 nan 0.000 0.475 39 T N 5.263 119.723 114.554 -0.157 0.000 2.905 39 T HA 0.130 4.480 4.350 0.000 0.000 0.299 39 T C 0.376 175.036 174.700 -0.066 0.000 1.024 39 T CA 0.362 62.423 62.100 -0.066 0.000 1.151 39 T CB -0.375 68.454 68.868 -0.065 0.000 0.987 39 T HN 0.538 nan 8.240 nan 0.000 0.535 40 I N 4.970 125.527 120.570 -0.020 0.000 2.556 40 I HA 0.223 4.393 4.170 0.000 0.000 0.284 40 I C 0.416 176.497 176.117 -0.061 0.000 1.114 40 I CA -0.353 60.924 61.300 -0.038 0.000 1.418 40 I CB 0.611 38.601 38.000 -0.017 0.000 1.394 40 I HN 0.304 nan 8.210 nan 0.000 0.552 41 V N 4.145 124.012 119.914 -0.078 0.000 2.604 41 V HA 0.396 4.516 4.120 0.000 0.000 0.305 41 V C -2.178 173.860 176.094 -0.093 0.000 1.043 41 V CA -1.929 60.323 62.300 -0.079 0.000 0.888 41 V CB 1.318 33.094 31.823 -0.079 0.000 0.995 41 V HN 0.459 nan 8.190 nan 0.000 0.429 42 P HA -0.293 nan 4.420 nan 0.000 0.216 42 P C 1.756 178.999 177.300 -0.094 0.000 1.167 42 P CA 2.449 65.506 63.100 -0.073 0.000 0.933 42 P CB 0.086 31.755 31.700 -0.051 0.000 0.793 43 E N 0.115 120.260 120.200 -0.091 0.000 2.147 43 E HA -0.245 4.105 4.350 0.000 0.000 0.199 43 E C 1.764 178.235 176.600 -0.215 0.000 1.005 43 E CA 1.690 58.030 56.400 -0.100 0.000 0.810 43 E CB -1.334 28.330 29.700 -0.060 0.000 0.736 43 E HN 0.302 nan 8.360 nan 0.000 0.460 44 M N 1.119 120.511 119.600 -0.346 0.000 2.110 44 M HA -0.140 4.340 4.480 0.000 0.000 0.257 44 M C 1.279 177.290 176.300 -0.482 0.000 1.071 44 M CA 1.257 56.093 55.300 -0.773 0.000 1.096 44 M CB -0.789 31.531 32.600 -0.467 0.000 1.300 44 M HN -0.148 nan 8.290 nan 0.000 0.411 45 V N 1.623 121.420 119.914 -0.195 0.000 3.375 45 V HA -0.231 3.889 4.120 0.000 0.000 0.237 45 V C 1.146 177.273 176.094 0.055 0.000 0.948 45 V CA 1.320 63.599 62.300 -0.035 0.000 1.077 45 V CB -2.107 29.697 31.823 -0.031 0.000 0.727 45 V HN 0.848 nan 8.190 nan 0.000 0.473 46 G N 1.512 110.399 108.800 0.145 0.000 3.859 46 G HA2 -0.046 3.914 3.960 0.000 0.000 0.198 46 G HA3 -0.046 3.914 3.960 0.000 0.000 0.198 46 G C 0.218 175.157 174.900 0.066 0.000 0.972 46 G CA 0.030 45.208 45.100 0.130 0.000 0.882 46 G HN 0.614 nan 8.290 nan 0.000 0.364 47 H N 0.752 119.813 119.070 -0.015 0.000 1.900 47 H HA 0.421 4.977 4.556 0.000 0.000 0.356 47 H C -0.035 175.252 175.328 -0.067 0.000 2.263 47 H CA 1.031 57.051 56.048 -0.047 0.000 1.313 47 H CB 0.210 29.964 29.762 -0.013 0.000 1.556 47 H HN 0.261 nan 8.280 nan 0.000 0.440 48 T N 0.525 115.153 114.554 0.124 0.000 3.393 48 T HA 0.260 4.610 4.350 0.000 0.000 0.359 48 T C -1.116 173.615 174.700 0.053 0.000 1.380 48 T CA -0.693 61.440 62.100 0.055 0.000 1.132 48 T CB 1.555 70.408 68.868 -0.024 0.000 1.284 48 T HN 0.291 nan 8.240 nan 0.000 0.477 49 I N 2.667 123.268 120.570 0.051 0.000 2.377 49 I HA 0.701 4.871 4.170 0.000 0.000 0.293 49 I C 0.047 176.182 176.117 0.029 0.000 0.987 49 I CA -0.664 60.663 61.300 0.045 0.000 1.185 49 I CB 1.188 39.221 38.000 0.054 0.000 1.341 49 I HN 0.851 nan 8.210 nan 0.000 0.455 50 A N 8.090 130.912 122.820 0.004 0.000 2.774 50 A HA 0.585 4.905 4.320 0.000 0.000 0.326 50 A C -0.544 177.052 177.584 0.019 0.000 1.478 50 A CA -0.463 51.544 52.037 -0.050 0.000 1.099 50 A CB -0.611 18.272 19.000 -0.195 0.000 1.148 50 A HN 0.617 nan 8.150 nan 0.000 0.519 51 V N -0.324 119.657 119.914 0.112 0.000 2.612 51 V HA 0.542 4.662 4.120 0.000 0.000 0.301 51 V C 0.035 176.259 176.094 0.216 0.000 1.046 51 V CA -1.158 61.249 62.300 0.179 0.000 0.946 51 V CB 0.708 32.623 31.823 0.154 0.000 1.003 51 V HN 0.571 nan 8.190 nan 0.000 0.459 52 Y N 2.470 122.745 120.300 -0.041 0.000 2.296 52 Y HA 0.275 4.825 4.550 0.000 0.000 0.343 52 Y C 1.296 177.110 175.900 -0.144 0.000 1.292 52 Y CA -0.272 57.637 58.100 -0.318 0.000 1.490 52 Y CB 0.996 39.270 38.460 -0.312 0.000 1.359 52 Y HN 0.948 nan 8.280 nan 0.000 0.599 53 N N -0.395 117.936 118.700 -0.615 0.000 2.167 53 N HA 0.146 4.886 4.740 0.000 0.000 0.234 53 N C 0.582 175.707 175.510 -0.642 0.000 1.312 53 N CA 0.687 53.464 53.050 -0.454 0.000 0.861 53 N CB 0.315 38.607 38.487 -0.324 0.000 1.217 53 N HN 0.917 nan 8.380 nan 0.000 0.504 54 G N 1.927 110.015 108.800 -1.186 0.000 2.199 54 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 54 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 54 G C 0.551 174.993 174.900 -0.764 0.000 0.982 54 G CA 0.867 45.516 45.100 -0.751 0.000 0.632 54 G HN 0.481 nan 8.290 nan 0.000 0.529 55 K N -1.780 117.954 120.400 -1.109 0.000 2.948 55 K HA 0.115 4.435 4.320 0.000 0.000 0.182 55 K C -0.107 176.342 176.600 -0.250 0.000 1.750 55 K CA 0.059 56.120 56.287 -0.377 0.000 1.390 55 K CB 0.010 32.395 32.500 -0.192 0.000 1.986 55 K HN 0.243 nan 8.250 nan 0.000 0.628 56 Q N 0.886 120.423 119.800 -0.439 0.000 2.248 56 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 56 Q C -0.975 174.886 176.000 -0.232 0.000 1.007 56 Q CA -0.335 55.346 55.803 -0.203 0.000 0.877 56 Q CB 1.502 30.158 28.738 -0.137 0.000 1.315 56 Q HN 0.283 nan 8.270 nan 0.000 0.454 57 H N 0.407 119.486 119.070 0.015 0.000 2.505 57 H HA 0.505 5.061 4.556 0.000 0.000 0.338 57 H C -0.708 174.593 175.328 -0.045 0.000 1.057 57 H CA -0.396 55.621 56.048 -0.051 0.000 1.202 57 H CB 1.426 31.076 29.762 -0.188 0.000 1.466 57 H HN 0.256 nan 8.280 nan 0.000 0.499 58 V N 2.453 122.422 119.914 0.091 0.000 2.735 58 V HA 0.421 4.541 4.120 0.000 0.000 0.310 58 V C -2.437 173.689 176.094 0.054 0.000 1.061 58 V CA -2.452 59.883 62.300 0.057 0.000 0.913 58 V CB 2.148 33.995 31.823 0.040 0.000 1.005 58 V HN 0.564 nan 8.190 nan 0.000 0.428 59 P HA 0.190 nan 4.420 nan 0.000 0.265 59 P C -0.558 176.773 177.300 0.052 0.000 1.193 59 P CA 0.191 63.317 63.100 0.042 0.000 0.765 59 P CB 1.217 32.940 31.700 0.038 0.000 0.823 60 V N 4.053 123.997 119.914 0.050 0.000 2.811 60 V HA 0.076 4.196 4.120 0.000 0.000 0.266 60 V C -0.113 176.017 176.094 0.061 0.000 0.872 60 V CA -0.685 61.630 62.300 0.025 0.000 0.992 60 V CB -0.074 31.731 31.823 -0.030 0.000 1.016 60 V HN 0.550 nan 8.190 nan 0.000 0.496 61 Y N 3.443 123.712 120.300 -0.053 0.000 2.781 61 Y HA 0.201 4.751 4.550 0.000 0.000 0.365 61 Y C 0.571 176.418 175.900 -0.089 0.000 1.291 61 Y CA -0.380 57.692 58.100 -0.046 0.000 1.772 61 Y CB 0.259 38.704 38.460 -0.024 0.000 1.361 61 Y HN 0.525 nan 8.280 nan 0.000 0.484 62 I N 5.161 125.807 120.570 0.127 0.000 2.836 62 I HA 0.006 4.176 4.170 0.000 0.000 0.285 62 I C 0.278 176.318 176.117 -0.127 0.000 1.174 62 I CA 0.755 61.999 61.300 -0.093 0.000 1.405 62 I CB 1.185 39.125 38.000 -0.099 0.000 1.385 62 I HN 0.567 nan 8.210 nan 0.000 0.594 63 T N 4.520 118.975 114.554 -0.164 0.000 2.901 63 T HA 0.206 4.556 4.350 0.000 0.000 0.293 63 T C 0.593 175.252 174.700 -0.068 0.000 1.084 63 T CA -0.381 61.641 62.100 -0.131 0.000 1.008 63 T CB 1.651 70.424 68.868 -0.160 0.000 1.170 63 T HN 0.543 nan 8.240 nan 0.000 0.509 64 E N 1.833 122.003 120.200 -0.051 0.000 2.153 64 E HA -0.155 4.195 4.350 0.000 0.000 0.194 64 E C 1.950 178.541 176.600 -0.015 0.000 0.988 64 E CA 1.653 58.032 56.400 -0.036 0.000 0.811 64 E CB -0.068 29.613 29.700 -0.031 0.000 0.746 64 E HN 0.589 nan 8.360 nan 0.000 0.466 65 N N 0.228 118.928 118.700 0.001 0.000 2.216 65 N HA -0.170 4.570 4.740 0.000 0.000 0.183 65 N C 1.029 176.622 175.510 0.139 0.000 1.017 65 N CA 0.959 54.036 53.050 0.045 0.000 0.861 65 N CB -0.386 38.123 38.487 0.038 0.000 0.986 65 N HN 0.264 nan 8.380 nan 0.000 0.428 66 M N 1.055 120.730 119.600 0.124 0.000 3.092 66 M HA 0.151 4.631 4.480 0.000 0.000 0.228 66 M C 0.575 177.012 176.300 0.228 0.000 1.301 66 M CA -0.278 55.184 55.300 0.271 0.000 1.216 66 M CB 0.648 33.233 32.600 -0.025 0.000 1.356 66 M HN -0.061 nan 8.290 nan 0.000 0.463 67 V N -0.606 119.367 119.914 0.099 0.000 2.599 67 V HA 0.121 4.241 4.120 0.000 0.000 0.237 67 V C 1.754 177.740 176.094 -0.180 0.000 1.081 67 V CA 0.977 63.255 62.300 -0.037 0.000 1.107 67 V CB -0.204 31.581 31.823 -0.063 0.000 0.808 67 V HN 0.582 nan 8.190 nan 0.000 0.486 68 G N 2.017 110.571 108.800 -0.409 0.000 2.899 68 G HA2 0.069 4.029 3.960 0.000 0.000 0.258 68 G HA3 0.069 4.029 3.960 0.000 0.000 0.258 68 G C 0.170 174.593 174.900 -0.795 0.000 0.765 68 G CA 0.350 45.157 45.100 -0.488 0.000 2.018 68 G HN 0.568 nan 8.290 nan 0.000 0.587 69 H N -0.461 118.685 119.070 0.127 0.000 2.928 69 H HA 0.417 4.973 4.556 0.000 0.000 0.285 69 H C -0.435 175.003 175.328 0.183 0.000 1.438 69 H CA -0.986 55.191 56.048 0.214 0.000 1.176 69 H CB 1.278 31.342 29.762 0.505 0.000 1.864 69 H HN 0.003 nan 8.280 nan 0.000 0.567 70 K N 1.661 122.291 120.400 0.383 0.000 3.163 70 K HA 0.292 4.612 4.320 0.000 0.000 0.186 70 K C 0.646 177.389 176.600 0.237 0.000 1.111 70 K CA -0.162 56.263 56.287 0.231 0.000 0.918 70 K CB 0.544 33.147 32.500 0.172 0.000 1.059 70 K HN 0.606 nan 8.250 nan 0.000 0.558 71 L N -1.056 120.290 121.223 0.206 0.000 3.419 71 L HA -0.371 3.969 4.340 0.000 0.000 0.211 71 L C 1.532 178.556 176.870 0.257 0.000 4.425 71 L CA 2.123 57.043 54.840 0.134 0.000 0.584 71 L CB -1.487 40.642 42.059 0.116 0.000 3.534 71 L HN 0.576 nan 8.230 nan 0.000 0.751 72 G N -0.994 107.972 108.800 0.278 0.000 3.233 72 G HA2 0.208 4.168 3.960 0.000 0.000 0.234 72 G HA3 0.208 4.168 3.960 0.000 0.000 0.234 72 G C 0.853 175.891 174.900 0.230 0.000 1.137 72 G CA 0.432 45.685 45.100 0.254 0.000 0.763 72 G HN 0.568 nan 8.290 nan 0.000 0.549 73 E N 0.053 120.413 120.200 0.268 0.000 2.396 73 E HA -0.106 4.244 4.350 0.000 0.000 0.200 73 E C 0.856 177.256 176.600 -0.334 0.000 1.023 73 E CA 0.652 56.997 56.400 -0.092 0.000 0.857 73 E CB -0.148 29.409 29.700 -0.238 0.000 0.775 73 E HN 0.603 nan 8.360 nan 0.000 0.525 74 F N -0.051 119.888 119.950 -0.018 0.000 2.721 74 F HA 0.284 4.811 4.527 0.000 0.000 0.301 74 F C 1.049 176.843 175.800 -0.010 0.000 1.096 74 F CA -0.407 57.577 58.000 -0.028 0.000 1.308 74 F CB 0.357 39.341 39.000 -0.027 0.000 1.086 74 F HN -0.190 nan 8.300 nan 0.000 0.587 75 A N 3.376 126.302 122.820 0.177 0.000 2.650 75 A HA 0.403 4.723 4.320 0.000 0.000 0.320 75 A C -2.251 175.354 177.584 0.036 0.000 1.466 75 A CA -1.383 50.713 52.037 0.097 0.000 1.099 75 A CB -0.807 18.253 19.000 0.099 0.000 1.136 75 A HN -0.076 nan 8.150 nan 0.000 0.532 76 P HA 0.054 nan 4.420 nan 0.000 0.274 76 P C 1.061 178.349 177.300 -0.021 0.000 1.291 76 P CA 0.217 63.312 63.100 -0.009 0.000 0.815 76 P CB 0.659 32.356 31.700 -0.005 0.000 0.897 77 T N 3.400 117.937 114.554 -0.028 0.000 2.456 77 T HA -0.155 4.195 4.350 0.000 0.000 0.235 77 T C 1.215 175.890 174.700 -0.042 0.000 1.299 77 T CA 0.368 62.440 62.100 -0.047 0.000 1.429 77 T CB -0.814 68.030 68.868 -0.039 0.000 0.916 77 T HN 0.469 nan 8.240 nan 0.000 0.387 78 R N 1.276 121.760 120.500 -0.026 0.000 3.213 78 R HA 0.355 4.695 4.340 0.000 0.000 0.284 78 R C -0.375 175.930 176.300 0.008 0.000 1.096 78 R CA -0.046 56.047 56.100 -0.011 0.000 1.168 78 R CB -0.763 29.539 30.300 0.004 0.000 1.133 78 R HN 0.435 nan 8.270 nan 0.000 0.540 79 T N -0.424 114.147 114.554 0.029 0.000 2.861 79 T HA 0.326 4.676 4.350 0.000 0.000 0.287 79 T C -1.333 173.435 174.700 0.114 0.000 1.003 79 T CA -0.518 61.611 62.100 0.049 0.000 0.977 79 T CB 1.115 69.991 68.868 0.013 0.000 0.996 79 T HN 0.496 nan 8.240 nan 0.000 0.448 80 Y N 2.378 122.666 120.300 -0.020 0.000 3.052 80 Y HA 0.602 5.152 4.550 0.000 0.000 0.361 80 Y C 1.018 176.910 175.900 -0.015 0.000 1.255 80 Y CA -1.451 56.638 58.100 -0.017 0.000 1.111 80 Y CB 0.366 38.816 38.460 -0.018 0.000 1.361 80 Y HN 0.498 nan 8.280 nan 0.000 0.810 81 R N 0.000 119.890 120.500 -1.017 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.690 56.100 -0.683 0.000 0.921 81 R CB 0.000 29.816 30.300 -0.807 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535