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 1utv_1_P DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.120 62.100 0.033 0.000 0.000 5 T CB 0.000 68.884 68.868 0.026 0.000 0.000 6 N N 0.843 119.575 118.700 0.053 0.000 2.389 6 N HA 0.308 5.049 4.740 0.001 0.000 0.260 6 N C 0.091 175.656 175.510 0.092 0.000 1.191 6 N CA -0.289 52.802 53.050 0.068 0.000 0.885 6 N CB 0.451 38.971 38.487 0.054 0.000 1.162 6 N HN 0.401 nan 8.380 nan 0.000 0.512 7 S N -0.315 115.451 115.700 0.110 0.000 2.608 7 S HA 0.070 4.540 4.470 0.001 0.000 0.261 7 S C 0.072 174.786 174.600 0.191 0.000 1.314 7 S CA -0.519 57.766 58.200 0.140 0.000 0.992 7 S CB 0.745 64.042 63.200 0.162 0.000 0.935 7 S HN 0.235 nan 8.310 nan 0.000 0.564 8 D N 0.662 121.182 120.400 0.200 0.000 2.364 8 D HA 0.299 4.939 4.640 0.001 0.000 0.236 8 D C -0.364 176.081 176.300 0.241 0.000 1.221 8 D CA 0.784 54.890 54.000 0.175 0.000 0.891 8 D CB 0.308 41.221 40.800 0.188 0.000 1.190 8 D HN 0.430 nan 8.370 nan 0.000 0.449 9 F N -1.972 117.993 119.950 0.025 0.000 2.643 9 F HA 0.618 5.145 4.527 0.000 0.000 0.314 9 F C -1.444 174.293 175.800 -0.105 0.000 1.096 9 F CA -1.040 56.905 58.000 -0.092 0.000 0.953 9 F CB 0.937 39.896 39.000 -0.069 0.000 1.345 9 F HN 0.021 nan 8.300 nan 0.000 0.468 10 V N 2.208 122.151 119.914 0.048 0.000 2.680 10 V HA 0.656 4.776 4.120 0.001 0.000 0.309 10 V C -0.759 175.420 176.094 0.140 0.000 1.052 10 V CA -0.942 61.347 62.300 -0.018 0.000 0.908 10 V CB 1.827 33.582 31.823 -0.114 0.000 1.001 10 V HN 0.787 nan 8.190 nan 0.000 0.431 11 V N 5.230 125.207 119.914 0.105 0.000 2.459 11 V HA 0.570 4.690 4.120 0.001 0.000 0.295 11 V C -0.552 175.577 176.094 0.058 0.000 1.029 11 V CA -0.360 62.011 62.300 0.118 0.000 0.874 11 V CB 1.593 33.507 31.823 0.152 0.000 0.985 11 V HN 0.690 nan 8.190 nan 0.000 0.438 12 I N 4.668 125.268 120.570 0.050 0.000 2.466 12 I HA 0.494 4.664 4.170 0.001 0.000 0.289 12 I C -0.297 175.856 176.117 0.060 0.000 1.026 12 I CA -0.354 60.971 61.300 0.042 0.000 1.078 12 I CB 1.815 39.821 38.000 0.010 0.000 1.249 12 I HN 0.489 nan 8.210 nan 0.000 0.429 13 K N 5.351 125.809 120.400 0.096 0.000 2.307 13 K HA 0.807 5.127 4.320 0.001 0.000 0.263 13 K C -0.606 176.036 176.600 0.071 0.000 0.973 13 K CA -0.585 55.752 56.287 0.084 0.000 0.846 13 K CB 1.462 34.027 32.500 0.109 0.000 1.100 13 K HN 0.746 nan 8.250 nan 0.000 0.438 14 A N 5.205 128.047 122.820 0.037 0.000 2.454 14 A HA 0.220 4.540 4.320 0.001 0.000 0.260 14 A C 0.515 178.113 177.584 0.024 0.000 1.106 14 A CA -0.269 51.783 52.037 0.026 0.000 0.780 14 A CB -0.016 18.989 19.000 0.009 0.000 1.044 14 A HN 0.943 nan 8.150 nan 0.000 0.498 15 L N 1.482 122.723 121.223 0.029 0.000 2.640 15 L HA 0.215 4.555 4.340 0.001 0.000 0.230 15 L C 0.837 177.714 176.870 0.010 0.000 1.123 15 L CA 0.293 55.145 54.840 0.021 0.000 0.900 15 L CB -0.321 41.761 42.059 0.039 0.000 1.146 15 L HN 0.967 nan 8.230 nan 0.000 0.484 16 E N -2.097 118.107 120.200 0.008 0.000 2.445 16 E HA 0.278 4.628 4.350 0.001 0.000 0.279 16 E C -1.470 175.129 176.600 -0.001 0.000 1.018 16 E CA -0.978 55.424 56.400 0.002 0.000 0.816 16 E CB 1.168 30.869 29.700 0.003 0.000 1.356 16 E HN -0.228 nan 8.360 nan 0.000 0.462 17 D N -0.221 120.177 120.400 -0.004 0.000 2.362 17 D HA 0.341 4.981 4.640 0.001 0.000 0.242 17 D C 0.873 177.167 176.300 -0.010 0.000 1.132 17 D CA 1.603 55.599 54.000 -0.006 0.000 0.907 17 D CB 1.129 41.925 40.800 -0.006 0.000 1.195 17 D HN 0.847 nan 8.370 nan 0.000 0.429 18 G N 0.418 109.210 108.800 -0.014 0.000 2.137 18 G HA2 -0.237 3.723 3.960 0.001 0.000 0.237 18 G HA3 -0.237 3.723 3.960 0.001 0.000 0.237 18 G C 0.272 175.156 174.900 -0.026 0.000 1.002 18 G CA 0.016 45.104 45.100 -0.020 0.000 0.702 18 G HN 0.464 nan 8.290 nan 0.000 0.515 19 V N 1.351 121.251 119.914 -0.024 0.000 2.585 19 V HA 0.230 4.351 4.120 0.001 0.000 0.296 19 V C 0.487 176.552 176.094 -0.048 0.000 1.035 19 V CA -0.215 62.067 62.300 -0.029 0.000 1.084 19 V CB 1.112 32.925 31.823 -0.016 0.000 0.953 19 V HN 0.420 nan 8.190 nan 0.000 0.483 20 N N 3.622 122.282 118.700 -0.068 0.000 2.417 20 N HA 0.417 5.158 4.740 0.001 0.000 0.274 20 N C -0.942 174.500 175.510 -0.114 0.000 0.987 20 N CA -0.358 52.629 53.050 -0.104 0.000 0.912 20 N CB 2.240 40.646 38.487 -0.134 0.000 1.177 20 N HN 0.364 nan 8.380 nan 0.000 0.490 21 V N 3.921 123.770 119.914 -0.109 0.000 2.394 21 V HA 0.487 4.608 4.120 0.001 0.000 0.282 21 V C 0.346 176.345 176.094 -0.159 0.000 1.031 21 V CA -0.551 61.683 62.300 -0.110 0.000 0.881 21 V CB 1.113 32.899 31.823 -0.062 0.000 0.982 21 V HN 0.494 nan 8.190 nan 0.000 0.451 22 I N 3.828 124.270 120.570 -0.213 0.000 2.436 22 I HA 0.556 4.727 4.170 0.001 0.000 0.289 22 I C 0.721 176.695 176.117 -0.239 0.000 1.010 22 I CA -0.407 60.698 61.300 -0.326 0.000 1.098 22 I CB 1.968 39.609 38.000 -0.598 0.000 1.266 22 I HN 0.710 nan 8.210 nan 0.000 0.434 23 G N 6.550 115.187 108.800 -0.271 0.000 2.338 23 G HA2 0.603 4.563 3.960 0.001 0.000 0.298 23 G HA3 0.603 4.563 3.960 0.001 0.000 0.298 23 G C -0.887 173.903 174.900 -0.183 0.000 1.140 23 G CA -0.324 44.628 45.100 -0.247 0.000 0.860 23 G HN 0.286 nan 8.290 nan 0.000 0.470 24 L N 1.639 122.945 121.223 0.137 0.000 2.322 24 L HA 0.420 4.761 4.340 0.001 0.000 0.279 24 L C 1.176 178.272 176.870 0.376 0.000 1.036 24 L CA -0.491 54.524 54.840 0.292 0.000 0.807 24 L CB 1.866 44.088 42.059 0.272 0.000 1.226 24 L HN 0.663 nan 8.230 nan 0.000 0.433 25 T N 0.109 114.882 114.554 0.365 0.000 2.888 25 T HA 0.247 4.598 4.350 0.001 0.000 0.301 25 T C 0.316 175.122 174.700 0.176 0.000 1.001 25 T CA -0.665 61.610 62.100 0.292 0.000 1.147 25 T CB 0.390 69.382 68.868 0.205 0.000 0.931 25 T HN 0.549 nan 8.240 nan 0.000 0.541 26 R N 1.734 122.315 120.500 0.134 0.000 2.590 26 R HA 0.501 4.841 4.340 0.001 0.000 0.274 26 R C 0.756 177.080 176.300 0.039 0.000 1.061 26 R CA 0.997 57.139 56.100 0.069 0.000 1.081 26 R CB -0.352 29.965 30.300 0.027 0.000 0.984 26 R HN 1.174 nan 8.270 nan 0.000 0.448 27 G N 1.212 110.028 108.800 0.026 0.000 2.316 27 G HA2 -0.014 3.947 3.960 0.001 0.000 0.349 27 G HA3 -0.014 3.947 3.960 0.001 0.000 0.349 27 G C 0.037 174.948 174.900 0.018 0.000 1.274 27 G CA -0.184 44.925 45.100 0.015 0.000 1.018 27 G HN 0.686 nan 8.290 nan 0.000 0.486 28 A N -0.890 121.938 122.820 0.013 0.000 2.015 28 A HA 0.292 4.613 4.320 0.001 0.000 0.219 28 A C 1.052 178.645 177.584 0.015 0.000 1.163 28 A CA 2.523 54.567 52.037 0.011 0.000 0.646 28 A CB -0.298 18.706 19.000 0.007 0.000 0.806 28 A HN 0.817 nan 8.150 nan 0.000 0.448 29 D N -0.772 119.641 120.400 0.022 0.000 2.181 29 D HA 0.474 5.115 4.640 0.001 0.000 0.248 29 D C -1.057 175.266 176.300 0.038 0.000 1.020 29 D CA 0.100 54.114 54.000 0.023 0.000 0.891 29 D CB 1.261 42.075 40.800 0.022 0.000 1.187 29 D HN -0.023 nan 8.370 nan 0.000 0.443 30 T N 3.981 118.551 114.554 0.028 0.000 2.833 30 T HA 0.605 4.955 4.350 0.001 0.000 0.297 30 T C -0.314 174.387 174.700 0.003 0.000 1.015 30 T CA -0.807 61.319 62.100 0.043 0.000 0.963 30 T CB 0.695 69.586 68.868 0.039 0.000 0.955 30 T HN 0.442 nan 8.240 nan 0.000 0.449 31 R N 1.077 121.602 120.500 0.042 0.000 2.710 31 R HA 0.672 5.012 4.340 0.001 0.000 0.270 31 R C -1.555 174.834 176.300 0.148 0.000 1.021 31 R CA -1.094 54.985 56.100 -0.036 0.000 0.889 31 R CB 0.803 31.097 30.300 -0.010 0.000 1.243 31 R HN 0.180 nan 8.270 nan 0.000 0.464 32 F N 2.287 122.264 119.950 0.045 0.000 2.456 32 F HA 0.211 4.739 4.527 0.001 0.000 0.358 32 F C 1.407 177.235 175.800 0.047 0.000 1.095 32 F CA -0.630 57.370 58.000 0.001 0.000 1.216 32 F CB 0.630 39.611 39.000 -0.032 0.000 1.125 32 F HN 0.827 nan 8.300 nan 0.000 0.549 33 H N -0.857 118.367 119.070 0.257 0.000 2.885 33 H HA 0.268 4.824 4.556 0.001 0.000 0.260 33 H C -0.344 175.108 175.328 0.207 0.000 0.985 33 H CA 0.189 56.348 56.048 0.185 0.000 1.210 33 H CB 0.217 30.071 29.762 0.153 0.000 1.466 33 H HN 0.570 nan 8.280 nan 0.000 0.493 34 H N -0.301 118.618 119.070 -0.251 0.000 3.085 34 H HA 0.515 5.072 4.556 0.001 0.000 0.356 34 H C -1.640 173.584 175.328 -0.174 0.000 1.178 34 H CA -0.705 55.270 56.048 -0.122 0.000 1.214 34 H CB 2.116 31.847 29.762 -0.052 0.000 1.881 34 H HN 0.164 nan 8.280 nan 0.000 0.538 35 S N 3.235 118.445 115.700 -0.817 0.000 2.596 35 S HA 0.320 4.791 4.470 0.001 0.000 0.318 35 S C -1.091 173.100 174.600 -0.683 0.000 1.097 35 S CA -0.695 57.156 58.200 -0.581 0.000 1.080 35 S CB 0.772 63.765 63.200 -0.345 0.000 0.991 35 S HN 0.619 nan 8.310 nan 0.000 0.471 36 E N 3.896 123.898 120.200 -0.330 0.000 2.115 36 E HA 0.320 4.670 4.350 0.001 0.000 0.282 36 E C -0.820 175.733 176.600 -0.078 0.000 0.987 36 E CA -0.296 56.055 56.400 -0.081 0.000 0.797 36 E CB 0.603 30.367 29.700 0.107 0.000 1.086 36 E HN 0.513 nan 8.360 nan 0.000 0.397 37 K N 4.354 124.717 120.400 -0.062 0.000 2.258 37 K HA 0.347 4.667 4.320 0.001 0.000 0.284 37 K C -0.449 176.137 176.600 -0.022 0.000 1.051 37 K CA -0.341 55.917 56.287 -0.048 0.000 0.923 37 K CB 0.814 33.287 32.500 -0.044 0.000 1.046 37 K HN 0.470 nan 8.250 nan 0.000 0.474 38 L N 3.089 124.299 121.223 -0.022 0.000 2.322 38 L HA 0.333 4.674 4.340 0.001 0.000 0.281 38 L C -0.196 176.668 176.870 -0.010 0.000 1.014 38 L CA -1.035 53.799 54.840 -0.011 0.000 0.815 38 L CB 1.454 43.509 42.059 -0.007 0.000 1.247 38 L HN 0.531 nan 8.230 nan 0.000 0.421 39 D N 1.858 122.254 120.400 -0.007 0.000 2.348 39 D HA 0.137 4.778 4.640 0.001 0.000 0.249 39 D C 0.014 176.312 176.300 -0.004 0.000 1.110 39 D CA -0.475 53.522 54.000 -0.006 0.000 0.967 39 D CB 1.157 41.953 40.800 -0.006 0.000 1.139 39 D HN 0.277 nan 8.370 nan 0.000 0.466 40 K N 0.030 120.428 120.400 -0.004 0.000 2.491 40 K HA 0.133 4.454 4.320 0.001 0.000 0.279 40 K C 0.936 177.533 176.600 -0.004 0.000 1.026 40 K CA 0.955 57.240 56.287 -0.003 0.000 1.070 40 K CB -0.099 32.398 32.500 -0.004 0.000 0.887 40 K HN 0.618 nan 8.250 nan 0.000 0.481 41 G N 2.863 111.661 108.800 -0.004 0.000 2.199 41 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 41 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 41 G C -0.216 174.682 174.900 -0.003 0.000 0.982 41 G CA 0.283 45.379 45.100 -0.007 0.000 0.632 41 G HN 0.691 nan 8.290 nan 0.000 0.529 42 E N -0.174 120.026 120.200 0.000 0.000 2.366 42 E HA 0.485 4.835 4.350 0.001 0.000 0.266 42 E C -0.202 176.402 176.600 0.008 0.000 1.051 42 E CA -0.219 56.182 56.400 0.001 0.000 0.884 42 E CB 1.880 31.580 29.700 -0.000 0.000 1.006 42 E HN 0.140 nan 8.360 nan 0.000 0.417 43 V N 3.577 123.495 119.914 0.007 0.000 2.487 43 V HA 0.270 4.390 4.120 0.001 0.000 0.298 43 V C -0.759 175.339 176.094 0.007 0.000 1.028 43 V CA -0.789 61.520 62.300 0.015 0.000 0.860 43 V CB 1.492 33.327 31.823 0.020 0.000 0.991 43 V HN 0.435 nan 8.190 nan 0.000 0.427 44 L N 6.476 127.705 121.223 0.010 0.000 2.322 44 L HA 0.709 5.049 4.340 0.001 0.000 0.281 44 L C -0.802 176.070 176.870 0.003 0.000 1.014 44 L CA 0.058 54.898 54.840 -0.001 0.000 0.815 44 L CB 1.431 43.489 42.059 -0.002 0.000 1.247 44 L HN 0.565 nan 8.230 nan 0.000 0.421 45 I N 5.555 126.113 120.570 -0.020 0.000 2.354 45 I HA 0.704 4.875 4.170 0.001 0.000 0.286 45 I C -0.153 175.934 176.117 -0.051 0.000 1.007 45 I CA -0.085 61.200 61.300 -0.026 0.000 1.167 45 I CB 1.545 39.469 38.000 -0.127 0.000 1.320 45 I HN 0.681 nan 8.210 nan 0.000 0.458 46 A N 5.944 128.758 122.820 -0.011 0.000 2.356 46 A HA 0.718 5.038 4.320 0.001 0.000 0.310 46 A C -0.562 176.982 177.584 -0.067 0.000 1.075 46 A CA -0.659 51.346 52.037 -0.055 0.000 0.746 46 A CB 1.011 19.962 19.000 -0.081 0.000 1.221 46 A HN 0.658 nan 8.150 nan 0.000 0.443 47 Q N 0.573 120.343 119.800 -0.051 0.000 2.317 47 Q HA 0.463 4.803 4.340 0.001 0.000 0.229 47 Q C -1.128 174.773 176.000 -0.164 0.000 0.984 47 Q CA -0.219 55.567 55.803 -0.027 0.000 0.911 47 Q CB 0.879 29.654 28.738 0.062 0.000 1.217 47 Q HN 0.646 nan 8.270 nan 0.000 0.501 48 F N 0.854 120.862 119.950 0.096 0.000 2.429 48 F HA 0.240 4.767 4.527 0.001 0.000 0.348 48 F C 0.969 176.811 175.800 0.070 0.000 1.109 48 F CA 0.063 58.109 58.000 0.077 0.000 1.232 48 F CB 0.984 40.016 39.000 0.054 0.000 1.157 48 F HN 0.504 nan 8.300 nan 0.000 0.564 49 T N -1.962 112.745 114.554 0.256 0.000 2.778 49 T HA 0.255 4.606 4.350 0.001 0.000 0.293 49 T C 0.757 175.508 174.700 0.085 0.000 1.144 49 T CA -0.672 61.517 62.100 0.148 0.000 1.010 49 T CB 1.328 70.282 68.868 0.143 0.000 1.325 49 T HN 0.650 nan 8.240 nan 0.000 0.515 50 E N -0.140 120.060 120.200 -0.001 0.000 2.130 50 E HA -0.275 4.076 4.350 0.001 0.000 0.196 50 E C 1.217 177.632 176.600 -0.308 0.000 0.998 50 E CA 1.884 58.176 56.400 -0.180 0.000 0.806 50 E CB -0.233 29.292 29.700 -0.291 0.000 0.738 50 E HN 0.783 nan 8.360 nan 0.000 0.459 51 H N -1.532 117.540 119.070 0.004 0.000 2.654 51 H HA 0.236 4.792 4.556 0.001 0.000 0.264 51 H C -0.334 175.006 175.328 0.020 0.000 0.954 51 H CA 0.770 56.778 56.048 -0.065 0.000 1.199 51 H CB 1.064 30.701 29.762 -0.209 0.000 1.446 51 H HN -0.093 nan 8.280 nan 0.000 0.516 52 T N -0.110 114.588 114.554 0.241 0.000 2.847 52 T HA 0.216 4.567 4.350 0.001 0.000 0.291 52 T C 0.492 175.408 174.700 0.360 0.000 0.998 52 T CA -0.446 61.871 62.100 0.361 0.000 0.967 52 T CB 1.403 70.500 68.868 0.382 0.000 0.954 52 T HN 0.291 nan 8.240 nan 0.000 0.441 53 S N 1.035 116.922 115.700 0.311 0.000 2.603 53 S HA 0.650 5.121 4.470 0.001 0.000 0.232 53 S C 0.462 175.181 174.600 0.199 0.000 1.016 53 S CA -0.289 58.039 58.200 0.214 0.000 0.976 53 S CB 0.530 63.775 63.200 0.076 0.000 0.921 53 S HN 0.860 nan 8.310 nan 0.000 0.516 54 A N 0.878 123.906 122.820 0.346 0.000 2.547 54 A HA 0.792 5.113 4.320 0.001 0.000 0.297 54 A C -1.378 176.400 177.584 0.323 0.000 1.056 54 A CA -0.696 51.545 52.037 0.340 0.000 0.688 54 A CB 1.104 20.217 19.000 0.188 0.000 1.282 54 A HN 0.389 nan 8.150 nan 0.000 0.400 55 I N 1.388 122.127 120.570 0.282 0.000 2.466 55 I HA 0.416 4.586 4.170 0.001 0.000 0.289 55 I C -0.215 175.928 176.117 0.044 0.000 1.026 55 I CA -0.465 60.891 61.300 0.092 0.000 1.078 55 I CB 2.239 40.229 38.000 -0.016 0.000 1.249 55 I HN 0.706 nan 8.210 nan 0.000 0.429 56 K N 5.453 125.828 120.400 -0.042 0.000 2.182 56 K HA 0.738 5.059 4.320 0.001 0.000 0.262 56 K C -1.492 175.047 176.600 -0.101 0.000 0.957 56 K CA -0.543 55.704 56.287 -0.067 0.000 0.842 56 K CB 1.897 34.319 32.500 -0.130 0.000 1.099 56 K HN 0.377 nan 8.250 nan 0.000 0.438 57 V N 4.748 124.623 119.914 -0.066 0.000 2.487 57 V HA 0.481 4.601 4.120 0.001 0.000 0.298 57 V C -0.474 175.585 176.094 -0.058 0.000 1.028 57 V CA -0.851 61.410 62.300 -0.065 0.000 0.860 57 V CB 1.511 33.310 31.823 -0.041 0.000 0.991 57 V HN 0.773 nan 8.190 nan 0.000 0.427 58 R N 2.878 123.337 120.500 -0.069 0.000 2.494 58 R HA 0.759 5.099 4.340 0.001 0.000 0.305 58 R C 0.247 176.524 176.300 -0.038 0.000 0.959 58 R CA -0.106 55.962 56.100 -0.053 0.000 0.864 58 R CB 2.036 32.293 30.300 -0.072 0.000 1.159 58 R HN 1.136 nan 8.270 nan 0.000 0.446 59 G N 1.965 110.752 108.800 -0.021 0.000 2.663 59 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 59 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 59 G C -1.011 173.888 174.900 -0.002 0.000 1.288 59 G CA -0.907 44.185 45.100 -0.012 0.000 0.836 59 G HN 0.552 nan 8.290 nan 0.000 0.584 60 K N 0.309 120.712 120.400 0.006 0.000 2.382 60 K HA 0.562 4.883 4.320 0.001 0.000 0.286 60 K C 0.417 177.035 176.600 0.030 0.000 1.062 60 K CA 0.650 56.949 56.287 0.019 0.000 1.000 60 K CB -0.147 32.365 32.500 0.020 0.000 0.954 60 K HN 1.598 nan 8.250 nan 0.000 0.470 61 A N 4.374 127.220 122.820 0.043 0.000 2.572 61 A HA 0.325 4.646 4.320 0.001 0.000 0.295 61 A C -2.134 175.517 177.584 0.112 0.000 1.072 61 A CA -0.724 51.352 52.037 0.066 0.000 0.691 61 A CB 0.794 19.814 19.000 0.034 0.000 1.291 61 A HN 0.689 nan 8.150 nan 0.000 0.404 62 Y N 1.610 121.909 120.300 -0.002 0.000 2.367 62 Y HA 0.669 5.219 4.550 0.001 0.000 0.342 62 Y C -0.578 175.324 175.900 0.003 0.000 0.979 62 Y CA -0.406 57.696 58.100 0.002 0.000 1.161 62 Y CB 0.729 39.191 38.460 0.003 0.000 1.155 62 Y HN 0.510 nan 8.280 nan 0.000 0.503 63 I N 5.894 126.318 120.570 -0.243 0.000 2.433 63 I HA 0.346 4.517 4.170 0.001 0.000 0.292 63 I C -0.894 175.089 176.117 -0.223 0.000 1.001 63 I CA -0.677 60.532 61.300 -0.152 0.000 1.119 63 I CB 1.852 39.792 38.000 -0.099 0.000 1.289 63 I HN 0.474 nan 8.210 nan 0.000 0.438 64 Q N 4.616 124.354 119.800 -0.104 0.000 2.331 64 Q HA 0.563 4.903 4.340 0.001 0.000 0.267 64 Q C -0.421 175.514 176.000 -0.109 0.000 1.006 64 Q CA -0.715 55.031 55.803 -0.096 0.000 0.818 64 Q CB 2.532 31.262 28.738 -0.013 0.000 1.276 64 Q HN 0.776 nan 8.270 nan 0.000 0.450 65 T N -1.952 112.515 114.554 -0.145 0.000 2.773 65 T HA 0.394 4.744 4.350 0.001 0.000 0.278 65 T C 0.719 175.259 174.700 -0.267 0.000 1.011 65 T CA -0.834 61.128 62.100 -0.230 0.000 1.014 65 T CB 1.389 70.129 68.868 -0.214 0.000 1.293 65 T HN 0.598 nan 8.240 nan 0.000 0.554 66 R N -0.540 119.729 120.500 -0.386 0.000 2.170 66 R HA -0.126 4.215 4.340 0.001 0.000 0.242 66 R C 1.526 177.707 176.300 -0.198 0.000 1.145 66 R CA 1.627 57.529 56.100 -0.330 0.000 0.984 66 R CB -0.398 29.665 30.300 -0.396 0.000 0.869 66 R HN 0.639 nan 8.270 nan 0.000 0.455 67 H N -1.395 117.639 119.070 -0.060 0.000 2.539 67 H HA 0.318 4.874 4.556 0.001 0.000 0.269 67 H C 1.025 176.325 175.328 -0.046 0.000 0.980 67 H CA 0.756 56.777 56.048 -0.045 0.000 1.152 67 H CB 0.417 30.158 29.762 -0.035 0.000 1.407 67 H HN 0.434 nan 8.280 nan 0.000 0.564 68 G N 0.184 108.989 108.800 0.009 0.000 2.362 68 G HA2 -0.121 3.839 3.960 0.001 0.000 0.517 68 G HA3 -0.121 3.839 3.960 0.001 0.000 0.517 68 G C -0.630 174.230 174.900 -0.066 0.000 1.256 68 G CA -0.472 44.618 45.100 -0.016 0.000 1.027 68 G HN 0.407 nan 8.290 nan 0.000 0.491 69 V N -1.473 118.384 119.914 -0.095 0.000 2.567 69 V HA 0.885 5.005 4.120 0.001 0.000 0.289 69 V C 0.318 176.301 176.094 -0.186 0.000 1.049 69 V CA -0.319 61.853 62.300 -0.214 0.000 0.969 69 V CB 1.327 32.966 31.823 -0.306 0.000 0.995 69 V HN 1.720 nan 8.190 nan 0.000 0.471 70 I N 2.077 122.505 120.570 -0.236 0.000 2.994 70 I HA 0.647 4.818 4.170 0.001 0.000 0.306 70 I C -0.673 175.326 176.117 -0.197 0.000 1.195 70 I CA -0.349 60.856 61.300 -0.157 0.000 1.001 70 I CB 2.514 40.466 38.000 -0.080 0.000 1.244 70 I HN 0.904 nan 8.210 nan 0.000 0.437 71 E N 3.265 123.400 120.200 -0.108 0.000 2.224 71 E HA 0.456 4.806 4.350 0.001 0.000 0.265 71 E C -1.216 175.371 176.600 -0.022 0.000 0.878 71 E CA -0.732 55.631 56.400 -0.062 0.000 0.759 71 E CB 1.765 31.463 29.700 -0.003 0.000 1.164 71 E HN 0.628 nan 8.360 nan 0.000 0.414 72 S N 2.602 118.295 115.700 -0.011 0.000 2.584 72 S HA 0.350 4.821 4.470 0.001 0.000 0.273 72 S C 0.000 174.606 174.600 0.009 0.000 1.311 72 S CA -0.864 57.334 58.200 -0.003 0.000 1.034 72 S CB 1.590 64.785 63.200 -0.007 0.000 0.939 72 S HN 0.387 nan 8.310 nan 0.000 0.513 73 E N 0.592 120.797 120.200 0.007 0.000 2.263 73 E HA 0.485 4.836 4.350 0.001 0.000 0.264 73 E C 0.735 177.338 176.600 0.006 0.000 0.923 73 E CA -1.030 55.377 56.400 0.011 0.000 0.802 73 E CB 1.391 31.098 29.700 0.011 0.000 1.228 73 E HN 0.803 nan 8.360 nan 0.000 0.417 74 G N 0.000 108.804 108.800 0.007 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 74 G CA 0.000 45.102 45.100 0.004 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925