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 1xmq_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 0.000 177.311 177.300 0.019 0.000 1.155 2 P CA 0.000 63.109 63.100 0.014 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 R N 0.875 121.390 120.500 0.025 0.000 2.523 3 R HA 0.873 5.213 4.340 0.000 0.000 0.229 3 R C 0.266 176.582 176.300 0.027 0.000 1.265 3 R CA -0.328 55.791 56.100 0.032 0.000 1.081 3 R CB 0.890 31.217 30.300 0.045 0.000 1.540 3 R HN 0.530 nan 8.270 nan 0.000 0.560 4 S N -1.612 114.108 115.700 0.032 0.000 2.627 4 S HA 0.484 4.954 4.470 0.000 0.000 0.268 4 S C -0.527 174.093 174.600 0.035 0.000 1.130 4 S CA -0.861 57.355 58.200 0.028 0.000 0.819 4 S CB 1.350 64.562 63.200 0.020 0.000 1.100 4 S HN 0.634 nan 8.310 nan 0.000 0.465 5 L N -0.295 120.947 121.223 0.032 0.000 1.284 5 L HA 0.266 4.606 4.340 0.000 0.000 0.040 5 L C 0.478 177.369 176.870 0.034 0.000 1.600 5 L CA 0.405 55.269 54.840 0.040 0.000 1.071 5 L CB -0.862 41.230 42.059 0.055 0.000 2.096 5 L HN 0.989 nan 8.230 nan 0.000 0.421 6 K N -0.315 120.104 120.400 0.032 0.000 8.074 6 K HA -0.056 4.264 4.320 0.000 0.000 0.193 6 K C -1.259 175.357 176.600 0.027 0.000 1.595 6 K CA 0.764 57.067 56.287 0.026 0.000 0.942 6 K CB -0.393 32.121 32.500 0.025 0.000 0.362 6 K HN 0.299 nan 8.250 nan 0.000 0.424 7 K N 0.067 120.486 120.400 0.031 0.000 2.729 7 K HA 0.559 4.879 4.320 0.000 0.000 0.269 7 K C -0.466 176.156 176.600 0.036 0.000 1.065 7 K CA -0.118 56.186 56.287 0.028 0.000 1.000 7 K CB 1.827 34.340 32.500 0.021 0.000 1.283 7 K HN 0.626 nan 8.250 nan 0.000 0.491 8 G N 1.681 110.505 108.800 0.039 0.000 2.614 8 G HA2 -0.101 3.859 3.960 0.000 0.000 0.223 8 G HA3 -0.101 3.859 3.960 0.000 0.000 0.223 8 G C -0.385 174.556 174.900 0.070 0.000 1.171 8 G CA -0.805 44.323 45.100 0.046 0.000 0.938 8 G HN 0.411 nan 8.290 nan 0.000 0.561 9 V N 1.765 121.711 119.914 0.054 0.000 2.655 9 V HA 0.015 4.135 4.120 0.000 0.000 0.273 9 V C 1.257 177.400 176.094 0.081 0.000 0.957 9 V CA 0.598 62.941 62.300 0.072 0.000 1.167 9 V CB -0.863 30.983 31.823 0.038 0.000 0.923 9 V HN 0.577 nan 8.190 nan 0.000 0.462 10 F N 6.378 126.337 119.950 0.015 0.000 2.595 10 F HA 0.351 4.878 4.527 0.000 0.000 0.359 10 F C 0.272 176.083 175.800 0.019 0.000 1.147 10 F CA 0.464 58.473 58.000 0.014 0.000 1.341 10 F CB 0.589 39.600 39.000 0.019 0.000 1.104 10 F HN 0.217 nan 8.300 nan 0.000 0.603 11 V N 4.818 124.129 119.914 -1.005 0.000 2.719 11 V HA 0.048 4.168 4.120 0.000 0.000 0.289 11 V C -1.073 174.536 176.094 -0.809 0.000 1.167 11 V CA -1.211 60.748 62.300 -0.568 0.000 0.929 11 V CB 1.438 33.109 31.823 -0.254 0.000 1.050 11 V HN 0.662 nan 8.190 nan 0.000 0.448 12 D N 3.394 123.507 120.400 -0.479 0.000 2.531 12 D HA 0.050 4.690 4.640 0.000 0.000 0.239 12 D C 1.014 177.128 176.300 -0.309 0.000 1.144 12 D CA 0.518 54.331 54.000 -0.311 0.000 0.869 12 D CB 0.986 41.807 40.800 0.035 0.000 1.160 12 D HN 0.795 nan 8.370 nan 0.000 0.484 13 D N 2.375 122.560 120.400 -0.358 0.000 2.221 13 D HA -0.259 4.381 4.640 0.000 0.000 0.204 13 D C 1.248 177.480 176.300 -0.114 0.000 0.982 13 D CA 1.244 55.111 54.000 -0.222 0.000 0.857 13 D CB -0.252 40.437 40.800 -0.185 0.000 0.934 13 D HN 0.504 nan 8.370 nan 0.000 0.475 14 H N 0.845 119.915 119.070 0.001 0.000 2.280 14 H HA -0.195 4.361 4.556 0.000 0.000 0.284 14 H C 2.130 177.463 175.328 0.009 0.000 1.108 14 H CA 2.248 58.310 56.048 0.023 0.000 1.163 14 H CB -0.785 29.018 29.762 0.068 0.000 1.358 14 H HN 0.366 nan 8.280 nan 0.000 0.505 15 L N -0.822 120.492 121.223 0.152 0.000 2.298 15 L HA 0.110 4.450 4.340 0.000 0.000 0.209 15 L C 2.426 179.295 176.870 -0.003 0.000 1.084 15 L CA 0.719 55.594 54.840 0.058 0.000 0.816 15 L CB -1.493 40.600 42.059 0.055 0.000 0.967 15 L HN 0.060 nan 8.230 nan 0.000 0.460 16 L N 1.922 123.132 121.223 -0.021 0.000 2.034 16 L HA -0.280 4.060 4.340 0.000 0.000 0.217 16 L C 2.576 179.419 176.870 -0.044 0.000 1.077 16 L CA 2.608 57.419 54.840 -0.049 0.000 0.769 16 L CB -0.908 41.098 42.059 -0.088 0.000 0.890 16 L HN 0.747 nan 8.230 nan 0.000 0.435 17 E N -1.272 118.906 120.200 -0.037 0.000 2.318 17 E HA -0.180 4.170 4.350 0.000 0.000 0.193 17 E C 2.038 178.622 176.600 -0.027 0.000 0.998 17 E CA 0.597 56.978 56.400 -0.031 0.000 0.859 17 E CB -0.400 29.284 29.700 -0.028 0.000 0.812 17 E HN 0.607 nan 8.360 nan 0.000 0.492 18 K N 1.327 121.715 120.400 -0.021 0.000 2.366 18 K HA -0.009 4.311 4.320 0.000 0.000 0.198 18 K C 1.859 178.419 176.600 -0.066 0.000 1.044 18 K CA 0.628 56.900 56.287 -0.025 0.000 0.973 18 K CB 0.448 32.949 32.500 0.001 0.000 0.767 18 K HN 0.117 nan 8.250 nan 0.000 0.475 19 V N 1.174 121.032 119.914 -0.092 0.000 2.672 19 V HA -0.089 4.031 4.120 0.000 0.000 0.242 19 V C 1.822 177.834 176.094 -0.136 0.000 1.059 19 V CA 0.785 62.974 62.300 -0.186 0.000 1.081 19 V CB -0.055 31.634 31.823 -0.224 0.000 0.752 19 V HN 0.382 nan 8.190 nan 0.000 0.472 20 L N -0.083 121.101 121.223 -0.065 0.000 2.187 20 L HA -0.070 4.270 4.340 0.000 0.000 0.213 20 L C 2.083 178.941 176.870 -0.020 0.000 1.100 20 L CA 2.035 56.860 54.840 -0.025 0.000 0.765 20 L CB -1.616 40.433 42.059 -0.017 0.000 0.904 20 L HN 0.364 nan 8.230 nan 0.000 0.437 21 E N 0.581 120.761 120.200 -0.032 0.000 2.150 21 E HA -0.082 4.268 4.350 0.000 0.000 0.193 21 E C 2.204 178.792 176.600 -0.019 0.000 0.985 21 E CA 1.100 57.487 56.400 -0.022 0.000 0.814 21 E CB -0.276 29.410 29.700 -0.023 0.000 0.752 21 E HN 0.567 nan 8.360 nan 0.000 0.466 22 L N 1.218 122.416 121.223 -0.040 0.000 2.465 22 L HA -0.060 4.280 4.340 0.000 0.000 0.224 22 L C 1.596 178.483 176.870 0.029 0.000 1.145 22 L CA 0.210 55.034 54.840 -0.026 0.000 0.834 22 L CB -0.190 41.814 42.059 -0.090 0.000 0.944 22 L HN 0.093 nan 8.230 nan 0.000 0.451 23 N N 0.417 119.138 118.700 0.036 0.000 2.446 23 N HA 0.008 4.748 4.740 0.000 0.000 0.179 23 N C 1.665 177.199 175.510 0.039 0.000 1.054 23 N CA 0.951 54.044 53.050 0.072 0.000 0.905 23 N CB 0.217 38.748 38.487 0.074 0.000 0.973 23 N HN 0.226 nan 8.380 nan 0.000 0.448 24 A N 0.461 123.294 122.820 0.022 0.000 2.238 24 A HA 0.078 4.398 4.320 0.000 0.000 0.208 24 A C 1.363 178.956 177.584 0.014 0.000 1.177 24 A CA 0.602 52.648 52.037 0.014 0.000 0.804 24 A CB 0.099 19.102 19.000 0.006 0.000 0.823 24 A HN 0.161 nan 8.150 nan 0.000 0.482 25 K N -2.092 118.320 120.400 0.020 0.000 2.554 25 K HA 0.382 4.702 4.320 0.000 0.000 0.211 25 K C 0.969 177.584 176.600 0.026 0.000 1.226 25 K CA 0.338 56.636 56.287 0.018 0.000 1.025 25 K CB 1.060 33.568 32.500 0.013 0.000 1.021 25 K HN 0.459 nan 8.250 nan 0.000 0.600 26 G N 1.800 110.624 108.800 0.040 0.000 3.110 26 G HA2 -0.188 3.772 3.960 0.000 0.000 0.238 26 G HA3 -0.188 3.772 3.960 0.000 0.000 0.238 26 G C -1.042 173.908 174.900 0.083 0.000 1.647 26 G CA -0.503 44.626 45.100 0.047 0.000 1.146 26 G HN 0.098 nan 8.290 nan 0.000 0.545 27 E N 0.726 120.969 120.200 0.071 0.000 2.312 27 E HA 0.628 4.978 4.350 0.000 0.000 0.267 27 E C -0.112 176.534 176.600 0.076 0.000 0.894 27 E CA -0.691 55.773 56.400 0.106 0.000 0.773 27 E CB 2.714 32.455 29.700 0.068 0.000 1.241 27 E HN 0.591 nan 8.360 nan 0.000 0.432 28 K N 0.806 121.261 120.400 0.092 0.000 2.270 28 K HA 0.534 4.854 4.320 0.000 0.000 0.248 28 K C -0.649 175.972 176.600 0.036 0.000 1.076 28 K CA -0.616 55.696 56.287 0.041 0.000 0.957 28 K CB 1.250 33.758 32.500 0.012 0.000 1.400 28 K HN 0.258 nan 8.250 nan 0.000 0.573 29 R N 1.626 122.133 120.500 0.012 0.000 2.576 29 R HA 0.360 4.700 4.340 0.000 0.000 0.283 29 R C -1.234 175.060 176.300 -0.011 0.000 1.493 29 R CA -0.517 55.583 56.100 -0.002 0.000 1.170 29 R CB 0.669 30.962 30.300 -0.011 0.000 1.189 29 R HN 0.651 nan 8.270 nan 0.000 0.542 30 L N 2.190 123.410 121.223 -0.006 0.000 0.588 30 L HA -0.289 4.051 4.340 0.000 0.000 0.356 30 L C -0.707 176.142 176.870 -0.035 0.000 1.005 30 L CA 0.095 54.923 54.840 -0.020 0.000 1.223 30 L CB 0.193 42.232 42.059 -0.033 0.000 0.021 30 L HN 0.560 nan 8.230 nan 0.000 0.093 31 I N 1.566 122.104 120.570 -0.053 0.000 4.640 31 I HA 0.469 4.639 4.170 0.000 0.000 0.246 31 I C -0.140 175.898 176.117 -0.132 0.000 0.683 31 I CA 1.166 62.425 61.300 -0.069 0.000 2.740 31 I CB -0.362 37.605 38.000 -0.054 0.000 1.472 31 I HN 0.846 nan 8.210 nan 0.000 0.518 32 K N 0.953 121.256 120.400 -0.161 0.000 1.518 32 K HA 0.079 4.399 4.320 0.000 0.000 1.046 32 K C -1.614 174.827 176.600 -0.265 0.000 0.648 32 K CA -0.130 55.943 56.287 -0.357 0.000 0.795 32 K CB -1.444 30.643 32.500 -0.690 0.000 3.469 32 K HN 0.410 nan 8.250 nan 0.000 0.115 33 T N 2.290 116.704 114.554 -0.233 0.000 2.888 33 T HA 0.553 4.903 4.350 0.000 0.000 0.288 33 T C -0.243 174.411 174.700 -0.076 0.000 1.063 33 T CA -0.739 61.381 62.100 0.033 0.000 1.010 33 T CB 1.003 69.945 68.868 0.124 0.000 1.214 33 T HN 0.660 nan 8.240 nan 0.000 0.533 34 W N 0.326 121.669 121.300 0.071 0.000 2.714 34 W HA 0.277 4.937 4.660 -0.000 0.000 0.353 34 W C 0.896 177.490 176.519 0.125 0.000 0.999 34 W CA -0.397 57.014 57.345 0.111 0.000 1.629 34 W CB 0.620 30.086 29.460 0.009 0.000 1.106 34 W HN 0.486 nan 8.180 nan 0.000 0.545 35 S N 2.604 118.503 115.700 0.331 0.000 2.835 35 S HA 0.146 4.616 4.470 0.000 0.000 0.286 35 S C 1.296 176.044 174.600 0.247 0.000 1.194 35 S CA -0.446 57.943 58.200 0.314 0.000 1.031 35 S CB -0.010 63.446 63.200 0.427 0.000 1.216 35 S HN 0.264 nan 8.310 nan 0.000 0.502 36 R N 3.477 124.105 120.500 0.214 0.000 2.317 36 R HA 0.201 4.541 4.340 0.000 0.000 0.208 36 R C 0.931 177.340 176.300 0.182 0.000 0.914 36 R CA -0.322 55.885 56.100 0.179 0.000 1.060 36 R CB -0.096 30.294 30.300 0.149 0.000 1.015 36 R HN 0.358 nan 8.270 nan 0.000 0.498 37 R N 1.671 122.294 120.500 0.204 0.000 2.148 37 R HA 0.001 4.341 4.340 0.000 0.000 0.227 37 R C 0.977 177.448 176.300 0.286 0.000 1.103 37 R CA 0.933 57.149 56.100 0.194 0.000 0.983 37 R CB -0.494 29.906 30.300 0.166 0.000 0.874 37 R HN 0.319 nan 8.270 nan 0.000 0.451 38 S N 1.120 117.007 115.700 0.311 0.000 2.549 38 S HA 0.129 4.599 4.470 0.000 0.000 0.283 38 S C 0.130 174.847 174.600 0.196 0.000 1.320 38 S CA -0.485 57.882 58.200 0.278 0.000 1.058 38 S CB 1.102 64.408 63.200 0.178 0.000 0.882 38 S HN 0.027 nan 8.310 nan 0.000 0.498 39 T N 3.913 118.568 114.554 0.168 0.000 2.907 39 T HA 0.331 4.681 4.350 0.000 0.000 0.298 39 T C 0.538 175.280 174.700 0.070 0.000 1.017 39 T CA -0.383 61.791 62.100 0.123 0.000 1.118 39 T CB 0.122 69.052 68.868 0.104 0.000 0.948 39 T HN 0.570 nan 8.240 nan 0.000 0.531 40 I N 3.039 123.646 120.570 0.062 0.000 2.638 40 I HA 0.403 4.573 4.170 0.000 0.000 0.286 40 I C 0.303 176.420 176.117 -0.001 0.000 1.088 40 I CA -0.445 60.867 61.300 0.019 0.000 1.397 40 I CB 0.847 38.840 38.000 -0.012 0.000 1.414 40 I HN 0.350 nan 8.210 nan 0.000 0.566 41 V N 2.328 122.237 119.914 -0.008 0.000 3.078 41 V HA 0.418 4.538 4.120 0.000 0.000 0.311 41 V C -2.410 173.676 176.094 -0.014 0.000 1.138 41 V CA -1.733 60.559 62.300 -0.014 0.000 1.007 41 V CB 1.240 33.055 31.823 -0.013 0.000 1.045 41 V HN 0.431 nan 8.190 nan 0.000 0.432 42 P HA -0.226 nan 4.420 nan 0.000 0.218 42 P C 0.864 178.159 177.300 -0.007 0.000 1.165 42 P CA 2.108 65.195 63.100 -0.022 0.000 0.922 42 P CB -0.060 31.628 31.700 -0.020 0.000 0.794 43 E N -0.669 119.537 120.200 0.011 0.000 2.651 43 E HA -0.062 4.288 4.350 0.000 0.000 0.236 43 E C 0.987 177.650 176.600 0.105 0.000 1.422 43 E CA 0.414 56.840 56.400 0.043 0.000 1.534 43 E CB -1.060 28.661 29.700 0.035 0.000 1.381 43 E HN 0.384 nan 8.360 nan 0.000 0.435 44 M N -0.340 119.319 119.600 0.097 0.000 2.163 44 M HA 0.089 4.569 4.480 0.000 0.000 0.356 44 M C -0.464 175.920 176.300 0.140 0.000 0.863 44 M CA -0.008 55.416 55.300 0.207 0.000 1.113 44 M CB 1.168 33.822 32.600 0.090 0.000 2.038 44 M HN -0.106 nan 8.290 nan 0.000 0.691 45 V N 1.212 121.107 119.914 -0.032 0.000 2.963 45 V HA 0.366 4.486 4.120 0.000 0.000 0.306 45 V C 1.442 177.381 176.094 -0.258 0.000 1.077 45 V CA 1.312 63.538 62.300 -0.123 0.000 1.124 45 V CB 0.604 32.357 31.823 -0.116 0.000 0.987 45 V HN 0.752 nan 8.190 nan 0.000 0.487 46 G N 1.903 110.597 108.800 -0.178 0.000 2.336 46 G HA2 -0.208 3.752 3.960 0.000 0.000 0.233 46 G HA3 -0.208 3.752 3.960 0.000 0.000 0.233 46 G C 0.338 175.216 174.900 -0.037 0.000 1.053 46 G CA 0.257 45.287 45.100 -0.118 0.000 0.625 46 G HN 0.758 nan 8.290 nan 0.000 0.511 47 H N 0.661 119.788 119.070 0.094 0.000 2.598 47 H HA 0.540 5.096 4.556 0.000 0.000 0.371 47 H C -0.076 175.318 175.328 0.109 0.000 1.468 47 H CA 1.083 57.175 56.048 0.073 0.000 1.454 47 H CB 0.298 30.078 29.762 0.030 0.000 1.579 47 H HN 0.173 nan 8.280 nan 0.000 0.611 48 T N 1.977 116.652 114.554 0.202 0.000 2.930 48 T HA 0.413 4.763 4.350 0.000 0.000 0.313 48 T C 0.256 174.994 174.700 0.063 0.000 1.019 48 T CA -0.511 61.657 62.100 0.113 0.000 1.004 48 T CB 0.159 69.046 68.868 0.033 0.000 0.987 48 T HN 0.280 nan 8.240 nan 0.000 0.456 49 I N 2.695 123.297 120.570 0.053 0.000 2.355 49 I HA 0.581 4.751 4.170 0.000 0.000 0.288 49 I C 0.457 176.575 176.117 0.001 0.000 0.999 49 I CA -1.126 60.182 61.300 0.013 0.000 1.163 49 I CB 1.517 39.529 38.000 0.020 0.000 1.316 49 I HN 0.596 nan 8.210 nan 0.000 0.454 50 A N 7.121 129.913 122.820 -0.046 0.000 2.347 50 A HA 0.609 4.929 4.320 0.000 0.000 0.287 50 A C -0.197 177.368 177.584 -0.032 0.000 1.199 50 A CA -0.323 51.688 52.037 -0.044 0.000 0.851 50 A CB 0.247 19.176 19.000 -0.119 0.000 1.118 50 A HN 0.496 nan 8.150 nan 0.000 0.525 51 V N 3.188 123.131 119.914 0.047 0.000 2.472 51 V HA 0.228 4.348 4.120 0.000 0.000 0.290 51 V C -0.162 175.994 176.094 0.102 0.000 1.037 51 V CA -0.690 61.648 62.300 0.064 0.000 0.908 51 V CB 1.068 32.941 31.823 0.082 0.000 0.985 51 V HN 0.773 nan 8.190 nan 0.000 0.454 52 Y N 3.096 123.303 120.300 -0.155 0.000 2.326 52 Y HA 0.213 4.763 4.550 -0.000 0.000 0.333 52 Y C 1.300 177.119 175.900 -0.134 0.000 1.240 52 Y CA -0.406 57.513 58.100 -0.301 0.000 1.365 52 Y CB 0.915 39.032 38.460 -0.571 0.000 1.289 52 Y HN 0.740 nan 8.280 nan 0.000 0.548 53 N N 1.301 119.673 118.700 -0.547 0.000 2.454 53 N HA 0.185 4.925 4.740 0.000 0.000 0.177 53 N C 0.642 175.853 175.510 -0.498 0.000 1.049 53 N CA 0.525 53.345 53.050 -0.383 0.000 0.887 53 N CB 0.659 38.959 38.487 -0.312 0.000 1.095 53 N HN 0.894 nan 8.380 nan 0.000 0.446 54 G N 0.920 109.033 108.800 -1.145 0.000 2.370 54 G HA2 -0.161 3.799 3.960 0.000 0.000 0.174 54 G HA3 -0.161 3.799 3.960 0.000 0.000 0.174 54 G C 0.610 175.027 174.900 -0.805 0.000 1.002 54 G CA 0.107 44.750 45.100 -0.761 0.000 0.730 54 G HN 0.231 nan 8.290 nan 0.000 0.497 55 K N -1.152 118.644 120.400 -1.006 0.000 2.625 55 K HA 0.313 4.633 4.320 0.000 0.000 0.202 55 K C 0.092 176.528 176.600 -0.274 0.000 1.412 55 K CA 0.165 56.201 56.287 -0.419 0.000 0.989 55 K CB 0.336 32.703 32.500 -0.221 0.000 1.682 55 K HN 0.188 nan 8.250 nan 0.000 0.496 56 Q N 0.157 119.751 119.800 -0.343 0.000 2.445 56 Q HA 0.292 4.632 4.340 0.000 0.000 0.281 56 Q C -1.067 174.869 176.000 -0.106 0.000 1.101 56 Q CA -0.626 55.111 55.803 -0.109 0.000 0.833 56 Q CB 1.428 30.135 28.738 -0.051 0.000 1.416 56 Q HN 0.290 nan 8.270 nan 0.000 0.451 57 H N 0.808 119.928 119.070 0.082 0.000 2.519 57 H HA 0.340 4.896 4.556 0.000 0.000 0.316 57 H C -0.352 174.967 175.328 -0.015 0.000 1.065 57 H CA -0.352 55.700 56.048 0.008 0.000 1.264 57 H CB 1.168 30.889 29.762 -0.068 0.000 1.413 57 H HN 0.307 nan 8.280 nan 0.000 0.465 58 V N 2.971 122.949 119.914 0.106 0.000 2.383 58 V HA 0.378 4.498 4.120 0.000 0.000 0.275 58 V C -2.432 173.700 176.094 0.062 0.000 1.036 58 V CA -2.334 60.006 62.300 0.067 0.000 0.889 58 V CB 1.531 33.386 31.823 0.053 0.000 0.985 58 V HN 0.526 nan 8.190 nan 0.000 0.459 59 P HA 0.219 nan 4.420 nan 0.000 0.273 59 P C -0.358 176.982 177.300 0.067 0.000 1.319 59 P CA 0.147 63.272 63.100 0.041 0.000 0.885 59 P CB 1.041 32.757 31.700 0.025 0.000 1.015 60 V N 5.653 125.611 119.914 0.074 0.000 2.472 60 V HA 0.159 4.279 4.120 0.000 0.000 0.290 60 V C -0.118 176.061 176.094 0.143 0.000 1.037 60 V CA -0.516 61.842 62.300 0.097 0.000 0.908 60 V CB 1.314 33.171 31.823 0.056 0.000 0.985 60 V HN 0.389 nan 8.190 nan 0.000 0.454 61 Y N 5.954 126.242 120.300 -0.021 0.000 2.854 61 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 61 Y C -0.125 175.732 175.900 -0.072 0.000 1.037 61 Y CA -2.319 55.762 58.100 -0.031 0.000 1.263 61 Y CB 0.553 39.007 38.460 -0.009 0.000 1.120 61 Y HN 0.648 nan 8.280 nan 0.000 0.532 62 I N 4.354 124.890 120.570 -0.057 0.000 2.932 62 I HA 0.123 4.293 4.170 0.000 0.000 0.295 62 I C -0.221 175.678 176.117 -0.363 0.000 1.227 62 I CA 1.223 62.388 61.300 -0.226 0.000 1.429 62 I CB 0.444 38.373 38.000 -0.118 0.000 1.339 62 I HN 0.644 nan 8.210 nan 0.000 0.589 63 T N 5.381 119.753 114.554 -0.303 0.000 2.864 63 T HA 0.210 4.560 4.350 0.000 0.000 0.299 63 T C 0.412 175.015 174.700 -0.162 0.000 1.166 63 T CA -0.318 61.620 62.100 -0.271 0.000 1.007 63 T CB 1.502 70.212 68.868 -0.263 0.000 1.219 63 T HN 0.599 nan 8.240 nan 0.000 0.506 64 E N 1.501 121.624 120.200 -0.128 0.000 2.401 64 E HA -0.123 4.227 4.350 0.000 0.000 0.199 64 E C 1.601 178.163 176.600 -0.063 0.000 1.023 64 E CA 1.338 57.686 56.400 -0.086 0.000 0.859 64 E CB -0.053 29.604 29.700 -0.071 0.000 0.780 64 E HN 0.549 nan 8.360 nan 0.000 0.523 65 N N 0.009 118.681 118.700 -0.048 0.000 2.424 65 N HA -0.086 4.654 4.740 0.000 0.000 0.178 65 N C 1.343 176.871 175.510 0.030 0.000 1.060 65 N CA 0.781 53.829 53.050 -0.004 0.000 0.901 65 N CB -0.173 38.329 38.487 0.025 0.000 0.979 65 N HN 0.400 nan 8.380 nan 0.000 0.451 66 M N -1.448 118.161 119.600 0.015 0.000 2.576 66 M HA 0.362 4.842 4.480 0.000 0.000 0.322 66 M C 0.404 176.656 176.300 -0.080 0.000 1.184 66 M CA -0.216 55.139 55.300 0.091 0.000 0.967 66 M CB 0.411 33.065 32.600 0.090 0.000 1.372 66 M HN -0.278 nan 8.290 nan 0.000 0.509 67 V N 1.264 121.111 119.914 -0.112 0.000 2.568 67 V HA -0.153 3.967 4.120 0.000 0.000 0.253 67 V C 2.309 178.336 176.094 -0.111 0.000 1.072 67 V CA 2.339 64.578 62.300 -0.102 0.000 1.084 67 V CB -1.031 30.743 31.823 -0.082 0.000 0.676 67 V HN 0.809 nan 8.190 nan 0.000 0.469 68 G N -2.342 106.330 108.800 -0.213 0.000 2.921 68 G HA2 0.058 4.018 3.960 0.000 0.000 0.213 68 G HA3 0.058 4.018 3.960 0.000 0.000 0.213 68 G C 0.597 175.427 174.900 -0.117 0.000 1.143 68 G CA -0.242 44.749 45.100 -0.181 0.000 0.764 68 G HN 0.505 nan 8.290 nan 0.000 0.542 69 H N 0.415 119.559 119.070 0.124 0.000 2.408 69 H HA 0.452 5.008 4.556 0.000 0.000 0.345 69 H C -0.125 175.316 175.328 0.187 0.000 1.547 69 H CA 0.093 56.262 56.048 0.202 0.000 1.447 69 H CB 0.630 30.644 29.762 0.419 0.000 1.686 69 H HN 0.022 nan 8.280 nan 0.000 0.625 70 K N -0.054 120.580 120.400 0.390 0.000 2.238 70 K HA 0.201 4.521 4.320 0.000 0.000 0.239 70 K C 1.167 177.963 176.600 0.325 0.000 0.987 70 K CA -0.740 55.710 56.287 0.273 0.000 0.857 70 K CB 1.512 34.137 32.500 0.209 0.000 1.154 70 K HN 0.083 nan 8.250 nan 0.000 0.439 71 L N 1.046 122.406 121.223 0.227 0.000 2.012 71 L HA -0.130 4.210 4.340 0.000 0.000 0.210 71 L C 2.268 179.292 176.870 0.257 0.000 1.073 71 L CA 2.178 57.150 54.840 0.220 0.000 0.748 71 L CB -0.944 41.205 42.059 0.149 0.000 0.891 71 L HN 1.024 nan 8.230 nan 0.000 0.431 72 G N -1.069 107.843 108.800 0.185 0.000 2.499 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 72 G C 1.471 176.424 174.900 0.088 0.000 1.109 72 G CA 0.698 45.873 45.100 0.125 0.000 0.749 72 G HN 0.501 nan 8.290 nan 0.000 0.568 73 E N -0.721 119.548 120.200 0.116 0.000 2.274 73 E HA -0.006 4.344 4.350 0.000 0.000 0.194 73 E C 1.121 177.512 176.600 -0.348 0.000 0.996 73 E CA 0.430 56.757 56.400 -0.122 0.000 0.840 73 E CB -0.065 29.521 29.700 -0.189 0.000 0.772 73 E HN 0.599 nan 8.360 nan 0.000 0.491 74 F N -0.555 119.397 119.950 0.004 0.000 2.678 74 F HA 0.318 4.845 4.527 0.000 0.000 0.305 74 F C 0.643 176.449 175.800 0.010 0.000 1.090 74 F CA -0.298 57.707 58.000 0.007 0.000 1.272 74 F CB 0.946 39.962 39.000 0.027 0.000 1.060 74 F HN -0.189 nan 8.300 nan 0.000 0.576 75 A N 2.172 125.069 122.820 0.128 0.000 2.938 75 A HA 0.459 4.779 4.320 0.000 0.000 0.344 75 A C -2.460 175.131 177.584 0.011 0.000 1.142 75 A CA -1.405 50.673 52.037 0.069 0.000 0.841 75 A CB -0.566 18.478 19.000 0.073 0.000 1.083 75 A HN -0.114 nan 8.150 nan 0.000 0.479 76 P HA 0.031 nan 4.420 nan 0.000 0.263 76 P C 0.782 178.062 177.300 -0.035 0.000 1.195 76 P CA 0.551 63.633 63.100 -0.029 0.000 0.762 76 P CB 1.084 32.767 31.700 -0.028 0.000 0.799 77 T N 3.434 117.966 114.554 -0.037 0.000 2.623 77 T HA -0.047 4.303 4.350 0.000 0.000 0.254 77 T C 1.021 175.696 174.700 -0.041 0.000 1.075 77 T CA 0.825 62.896 62.100 -0.049 0.000 1.177 77 T CB -0.202 68.642 68.868 -0.039 0.000 0.869 77 T HN 0.454 nan 8.240 nan 0.000 0.403 78 R N 1.500 121.988 120.500 -0.020 0.000 2.738 78 R HA 0.311 4.651 4.340 0.000 0.000 0.268 78 R C -0.381 175.929 176.300 0.017 0.000 1.062 78 R CA 0.230 56.331 56.100 0.001 0.000 1.158 78 R CB 0.229 30.540 30.300 0.019 0.000 1.046 78 R HN 0.182 nan 8.270 nan 0.000 0.493 79 T N 2.444 117.014 114.554 0.026 0.000 2.963 79 T HA 0.172 4.522 4.350 0.000 0.000 0.343 79 T C -1.279 173.453 174.700 0.053 0.000 1.146 79 T CA -0.448 61.666 62.100 0.025 0.000 1.016 79 T CB -0.041 68.821 68.868 -0.010 0.000 1.046 79 T HN 0.381 nan 8.240 nan 0.000 0.496 80 Y N 3.534 123.819 120.300 -0.025 0.000 2.420 80 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 80 Y C 0.423 176.311 175.900 -0.019 0.000 1.094 80 Y CA -0.778 57.309 58.100 -0.021 0.000 1.126 80 Y CB 0.904 39.350 38.460 -0.022 0.000 1.217 80 Y HN 0.794 nan 8.280 nan 0.000 0.462 81 R N 0.000 119.769 120.500 -1.219 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.643 56.100 -0.762 0.000 0.921 81 R CB 0.000 30.116 30.300 -0.307 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535