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 1yl4_1_V 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 0.000 177.316 177.300 0.026 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 R N 1.847 122.367 120.500 0.033 0.000 2.835 3 R HA 0.283 4.623 4.340 0.000 0.000 0.279 3 R C -0.108 176.215 176.300 0.039 0.000 0.968 3 R CA 1.730 57.855 56.100 0.041 0.000 1.134 3 R CB -0.196 30.139 30.300 0.059 0.000 1.036 3 R HN 0.490 nan 8.270 nan 0.000 0.459 4 S N -0.258 115.468 115.700 0.043 0.000 2.550 4 S HA 0.223 4.693 4.470 0.000 0.000 0.274 4 S C -0.068 174.558 174.600 0.043 0.000 1.110 4 S CA -0.973 57.250 58.200 0.039 0.000 1.013 4 S CB 0.583 63.801 63.200 0.029 0.000 1.152 4 S HN 0.487 nan 8.310 nan 0.000 0.450 5 L N 1.566 122.817 121.223 0.048 0.000 2.701 5 L HA 0.368 4.708 4.340 0.000 0.000 0.238 5 L C 1.187 178.083 176.870 0.044 0.000 1.106 5 L CA -0.132 54.741 54.840 0.054 0.000 0.898 5 L CB -0.475 41.627 42.059 0.073 0.000 1.188 5 L HN 0.907 nan 8.230 nan 0.000 0.508 6 K N 0.936 121.359 120.400 0.037 0.000 10.547 6 K HA -0.212 4.108 4.320 0.000 0.000 0.484 6 K C 0.004 176.623 176.600 0.031 0.000 0.714 6 K CA 1.810 58.114 56.287 0.030 0.000 1.780 6 K CB -0.937 31.578 32.500 0.025 0.000 0.737 6 K HN 0.280 nan 8.250 nan 0.000 1.144 7 K N -0.021 120.400 120.400 0.035 0.000 2.764 7 K HA 0.542 4.862 4.320 0.000 0.000 0.239 7 K C -0.073 176.555 176.600 0.046 0.000 1.048 7 K CA -0.065 56.243 56.287 0.035 0.000 1.057 7 K CB 1.686 34.201 32.500 0.026 0.000 1.251 7 K HN 0.760 nan 8.250 nan 0.000 0.524 8 G N 1.156 109.989 108.800 0.054 0.000 2.157 8 G HA2 -0.152 3.808 3.960 0.000 0.000 0.114 8 G HA3 -0.152 3.808 3.960 0.000 0.000 0.114 8 G C -0.074 174.890 174.900 0.107 0.000 1.041 8 G CA -0.589 44.555 45.100 0.072 0.000 0.714 8 G HN 0.417 nan 8.290 nan 0.000 0.492 9 V N 0.598 120.567 119.914 0.092 0.000 2.964 9 V HA -0.054 4.066 4.120 0.000 0.000 0.286 9 V C 1.202 177.392 176.094 0.161 0.000 1.363 9 V CA 1.028 63.397 62.300 0.116 0.000 1.411 9 V CB -0.189 31.679 31.823 0.075 0.000 0.835 9 V HN 0.432 nan 8.190 nan 0.000 0.487 10 F N 5.324 125.287 119.950 0.022 0.000 2.375 10 F HA 0.557 5.084 4.527 0.000 0.000 0.313 10 F C 0.782 176.598 175.800 0.026 0.000 1.176 10 F CA -0.187 57.824 58.000 0.019 0.000 1.142 10 F CB 1.347 40.358 39.000 0.020 0.000 1.275 10 F HN 0.154 nan 8.300 nan 0.000 0.544 11 V N 1.831 121.514 119.914 -0.385 0.000 5.014 11 V HA 0.040 4.160 4.120 0.000 0.000 0.822 11 V C -1.418 174.501 176.094 -0.291 0.000 2.349 11 V CA -0.700 61.482 62.300 -0.197 0.000 3.839 11 V CB -0.491 31.249 31.823 -0.138 0.000 0.868 11 V HN 0.813 nan 8.190 nan 0.000 0.659 12 D N 3.056 123.186 120.400 -0.450 0.000 6.201 12 D HA -0.205 4.435 4.640 0.000 0.000 0.184 12 D C 1.117 177.296 176.300 -0.202 0.000 1.039 12 D CA 1.336 55.193 54.000 -0.239 0.000 0.988 12 D CB 0.399 41.281 40.800 0.137 0.000 1.295 12 D HN 0.784 nan 8.370 nan 0.000 0.734 13 D N 1.464 121.694 120.400 -0.282 0.000 2.397 13 D HA -0.267 4.373 4.640 0.000 0.000 0.219 13 D C 1.337 177.620 176.300 -0.029 0.000 0.975 13 D CA 1.268 55.175 54.000 -0.154 0.000 0.940 13 D CB -0.017 40.700 40.800 -0.139 0.000 0.884 13 D HN 0.567 nan 8.370 nan 0.000 0.505 14 H N 1.054 120.117 119.070 -0.010 0.000 2.355 14 H HA -0.134 4.422 4.556 0.000 0.000 0.293 14 H C 2.307 177.633 175.328 -0.003 0.000 1.060 14 H CA 1.926 57.986 56.048 0.020 0.000 1.167 14 H CB -0.884 28.915 29.762 0.061 0.000 1.376 14 H HN 0.329 nan 8.280 nan 0.000 0.549 15 L N -0.560 120.765 121.223 0.170 0.000 1.941 15 L HA -0.199 4.141 4.340 0.000 0.000 0.224 15 L C 2.592 179.473 176.870 0.018 0.000 1.081 15 L CA 1.342 56.217 54.840 0.059 0.000 0.784 15 L CB -1.486 40.599 42.059 0.043 0.000 0.894 15 L HN 0.084 nan 8.230 nan 0.000 0.436 16 L N 0.844 122.063 121.223 -0.007 0.000 2.169 16 L HA -0.392 3.948 4.340 0.000 0.000 0.244 16 L C 3.001 179.858 176.870 -0.021 0.000 1.122 16 L CA 2.877 57.697 54.840 -0.035 0.000 0.848 16 L CB -1.000 41.006 42.059 -0.088 0.000 0.953 16 L HN 0.787 nan 8.230 nan 0.000 0.447 17 E N -1.652 118.538 120.200 -0.016 0.000 2.153 17 E HA -0.288 4.062 4.350 0.000 0.000 0.194 17 E C 2.127 178.719 176.600 -0.013 0.000 0.988 17 E CA 1.471 57.864 56.400 -0.011 0.000 0.811 17 E CB -0.270 29.429 29.700 -0.002 0.000 0.746 17 E HN 0.366 nan 8.360 nan 0.000 0.466 18 K N 0.694 121.089 120.400 -0.009 0.000 2.147 18 K HA -0.070 4.250 4.320 0.000 0.000 0.205 18 K C 1.985 178.542 176.600 -0.072 0.000 1.049 18 K CA 0.985 57.252 56.287 -0.034 0.000 0.936 18 K CB -0.246 32.233 32.500 -0.035 0.000 0.722 18 K HN 0.199 nan 8.250 nan 0.000 0.446 19 V N 0.655 120.530 119.914 -0.065 0.000 2.488 19 V HA -0.093 4.027 4.120 0.000 0.000 0.246 19 V C 1.817 177.885 176.094 -0.043 0.000 1.046 19 V CA 1.301 63.545 62.300 -0.094 0.000 1.053 19 V CB -0.339 31.486 31.823 0.004 0.000 0.679 19 V HN 0.364 nan 8.190 nan 0.000 0.458 20 L N 1.672 122.885 121.223 -0.017 0.000 1.924 20 L HA -0.208 4.132 4.340 0.000 0.000 0.222 20 L C 2.317 179.175 176.870 -0.019 0.000 1.081 20 L CA 2.897 57.732 54.840 -0.008 0.000 0.780 20 L CB -2.053 40.000 42.059 -0.010 0.000 0.891 20 L HN 0.544 nan 8.230 nan 0.000 0.434 21 E N 0.393 120.578 120.200 -0.025 0.000 2.114 21 E HA -0.229 4.121 4.350 0.000 0.000 0.199 21 E C 1.838 178.414 176.600 -0.041 0.000 1.008 21 E CA 1.545 57.929 56.400 -0.027 0.000 0.810 21 E CB -0.617 29.068 29.700 -0.026 0.000 0.739 21 E HN 0.552 nan 8.360 nan 0.000 0.456 22 L N 1.705 122.889 121.223 -0.066 0.000 2.922 22 L HA 0.081 4.421 4.340 0.000 0.000 0.244 22 L C 1.167 177.971 176.870 -0.110 0.000 1.324 22 L CA -0.083 54.697 54.840 -0.101 0.000 1.172 22 L CB -0.202 41.769 42.059 -0.148 0.000 1.545 22 L HN 0.188 nan 8.230 nan 0.000 0.438 23 N N -1.067 117.604 118.700 -0.048 0.000 2.067 23 N HA 0.122 4.862 4.740 0.000 0.000 0.227 23 N C 1.320 176.829 175.510 -0.002 0.000 1.348 23 N CA 0.657 53.706 53.050 -0.003 0.000 0.879 23 N CB 0.756 39.262 38.487 0.031 0.000 1.109 23 N HN 0.313 nan 8.380 nan 0.000 0.501 24 A N 1.510 124.320 122.820 -0.017 0.000 1.832 24 A HA -0.025 4.295 4.320 0.000 0.000 0.214 24 A C 1.279 178.853 177.584 -0.016 0.000 1.204 24 A CA 1.165 53.194 52.037 -0.014 0.000 0.606 24 A CB -0.364 18.626 19.000 -0.017 0.000 0.849 24 A HN 0.158 nan 8.150 nan 0.000 0.445 25 K N 0.582 120.967 120.400 -0.026 0.000 2.878 25 K HA 0.341 4.661 4.320 0.000 0.000 0.242 25 K C 1.115 177.701 176.600 -0.024 0.000 0.985 25 K CA 0.712 56.983 56.287 -0.026 0.000 1.168 25 K CB -0.963 31.516 32.500 -0.035 0.000 0.993 25 K HN 0.747 nan 8.250 nan 0.000 0.476 26 G N 0.257 109.049 108.800 -0.013 0.000 4.825 26 G HA2 -0.416 3.544 3.960 0.000 0.000 0.224 26 G HA3 -0.416 3.544 3.960 0.000 0.000 0.224 26 G C 0.542 175.439 174.900 -0.006 0.000 1.356 26 G CA 0.802 45.902 45.100 -0.000 0.000 0.966 26 G HN 0.477 nan 8.290 nan 0.000 0.690 27 E N -2.175 118.003 120.200 -0.037 0.000 4.154 27 E HA 0.528 4.878 4.350 0.000 0.000 0.122 27 E C 0.541 177.085 176.600 -0.094 0.000 1.451 27 E CA -0.096 56.253 56.400 -0.085 0.000 0.817 27 E CB 0.869 30.530 29.700 -0.065 0.000 2.055 27 E HN 0.474 nan 8.360 nan 0.000 0.676 28 K N -0.319 120.025 120.400 -0.095 0.000 7.496 28 K HA 0.171 4.491 4.320 0.000 0.000 0.428 28 K C -1.368 175.172 176.600 -0.101 0.000 1.444 28 K CA -0.145 56.089 56.287 -0.087 0.000 0.969 28 K CB 0.297 32.743 32.500 -0.090 0.000 1.138 28 K HN 0.165 nan 8.250 nan 0.000 0.655 29 R N 0.972 121.405 120.500 -0.112 0.000 2.604 29 R HA 0.460 4.800 4.340 0.000 0.000 0.261 29 R C -0.772 175.451 176.300 -0.128 0.000 1.080 29 R CA -0.176 55.852 56.100 -0.121 0.000 0.917 29 R CB 1.542 31.784 30.300 -0.097 0.000 1.252 29 R HN 0.518 nan 8.270 nan 0.000 0.456 30 L N 1.548 122.687 121.223 -0.139 0.000 3.727 30 L HA -0.315 4.025 4.340 0.000 0.000 0.327 30 L C -0.885 175.894 176.870 -0.151 0.000 1.191 30 L CA 1.095 55.852 54.840 -0.138 0.000 1.314 30 L CB 0.012 41.993 42.059 -0.131 0.000 1.369 30 L HN 0.660 nan 8.230 nan 0.000 0.566 31 I N -0.061 120.404 120.570 -0.174 0.000 2.679 31 I HA -0.004 4.166 4.170 0.000 0.000 0.292 31 I C -0.511 175.446 176.117 -0.267 0.000 1.698 31 I CA -0.346 60.840 61.300 -0.190 0.000 1.117 31 I CB 1.204 39.112 38.000 -0.153 0.000 1.608 31 I HN 0.689 nan 8.210 nan 0.000 0.462 32 K N 3.797 123.956 120.400 -0.400 0.000 3.141 32 K HA 0.398 4.718 4.320 0.000 0.000 0.248 32 K C 0.242 176.472 176.600 -0.617 0.000 1.282 32 K CA -0.353 55.478 56.287 -0.760 0.000 1.251 32 K CB -0.035 31.666 32.500 -1.332 0.000 1.533 32 K HN 0.472 nan 8.250 nan 0.000 0.409 33 T N 0.473 114.855 114.554 -0.286 0.000 2.636 33 T HA -0.112 4.238 4.350 0.000 0.000 0.348 33 T C 0.219 174.825 174.700 -0.158 0.000 1.076 33 T CA 0.032 62.049 62.100 -0.140 0.000 1.064 33 T CB 0.475 69.326 68.868 -0.029 0.000 0.995 33 T HN 0.544 nan 8.240 nan 0.000 0.547 34 W N -0.279 121.070 121.300 0.081 0.000 4.366 34 W HA 0.241 4.901 4.660 0.000 0.000 0.201 34 W C 1.392 177.977 176.519 0.110 0.000 0.994 34 W CA -0.159 57.239 57.345 0.089 0.000 2.324 34 W CB -0.753 28.698 29.460 -0.014 0.000 1.011 34 W HN 0.512 nan 8.180 nan 0.000 0.846 35 S N 3.405 119.327 115.700 0.370 0.000 2.780 35 S HA -0.055 4.415 4.470 0.000 0.000 0.339 35 S C 1.104 175.852 174.600 0.246 0.000 1.183 35 S CA 0.279 58.672 58.200 0.321 0.000 1.358 35 S CB -0.264 63.205 63.200 0.449 0.000 1.167 35 S HN 0.302 nan 8.310 nan 0.000 0.556 36 R N 4.162 124.790 120.500 0.212 0.000 2.397 36 R HA 0.267 4.607 4.340 0.000 0.000 0.241 36 R C 1.059 177.455 176.300 0.160 0.000 0.914 36 R CA -0.601 55.596 56.100 0.162 0.000 1.071 36 R CB -0.021 30.369 30.300 0.151 0.000 1.116 36 R HN 0.352 nan 8.270 nan 0.000 0.524 37 R N 1.609 122.216 120.500 0.179 0.000 2.417 37 R HA -0.011 4.329 4.340 0.000 0.000 0.220 37 R C 0.831 177.243 176.300 0.186 0.000 1.128 37 R CA 0.642 56.845 56.100 0.171 0.000 1.048 37 R CB -0.392 30.011 30.300 0.173 0.000 0.835 37 R HN 0.245 nan 8.270 nan 0.000 0.483 38 S N -0.037 115.766 115.700 0.171 0.000 2.645 38 S HA 0.172 4.642 4.470 0.000 0.000 0.266 38 S C -0.105 174.560 174.600 0.108 0.000 1.258 38 S CA -0.299 57.983 58.200 0.137 0.000 0.990 38 S CB 1.250 64.497 63.200 0.079 0.000 0.967 38 S HN 0.117 nan 8.310 nan 0.000 0.556 39 T N 3.525 118.125 114.554 0.076 0.000 2.874 39 T HA 0.384 4.734 4.350 0.000 0.000 0.321 39 T C 0.122 174.830 174.700 0.013 0.000 1.075 39 T CA -0.339 61.801 62.100 0.067 0.000 0.966 39 T CB -0.270 68.640 68.868 0.070 0.000 1.001 39 T HN 0.581 nan 8.240 nan 0.000 0.476 40 I N 3.667 124.231 120.570 -0.010 0.000 3.075 40 I HA -0.003 4.167 4.170 0.000 0.000 0.320 40 I C 0.807 176.888 176.117 -0.060 0.000 1.211 40 I CA 0.339 61.599 61.300 -0.065 0.000 1.463 40 I CB -0.105 37.810 38.000 -0.141 0.000 1.308 40 I HN 0.340 nan 8.210 nan 0.000 0.553 41 V N 2.954 122.833 119.914 -0.058 0.000 3.156 41 V HA 0.442 4.562 4.120 0.000 0.000 0.311 41 V C -2.179 173.879 176.094 -0.060 0.000 1.208 41 V CA -1.722 60.545 62.300 -0.054 0.000 1.063 41 V CB 0.923 32.721 31.823 -0.042 0.000 1.098 41 V HN 0.410 nan 8.190 nan 0.000 0.452 42 P HA -0.265 nan 4.420 nan 0.000 0.216 42 P C 1.267 178.527 177.300 -0.065 0.000 1.151 42 P CA 2.440 65.508 63.100 -0.054 0.000 0.953 42 P CB -0.130 31.548 31.700 -0.036 0.000 0.789 43 E N -0.607 119.572 120.200 -0.035 0.000 2.516 43 E HA -0.171 4.179 4.350 0.000 0.000 0.206 43 E C 1.343 177.947 176.600 0.006 0.000 1.107 43 E CA 1.093 57.493 56.400 -0.000 0.000 0.903 43 E CB -1.102 28.622 29.700 0.040 0.000 0.838 43 E HN 0.441 nan 8.360 nan 0.000 0.574 44 M N 0.032 119.557 119.600 -0.126 0.000 2.491 44 M HA 0.088 4.568 4.480 0.000 0.000 0.259 44 M C 0.542 176.487 176.300 -0.591 0.000 1.163 44 M CA -0.064 55.098 55.300 -0.229 0.000 1.109 44 M CB 0.755 33.339 32.600 -0.028 0.000 1.353 44 M HN -0.213 nan 8.290 nan 0.000 0.500 45 V N 3.047 122.754 119.914 -0.346 0.000 2.568 45 V HA -0.007 4.113 4.120 0.000 0.000 0.270 45 V C 1.185 177.117 176.094 -0.270 0.000 0.963 45 V CA 1.549 63.712 62.300 -0.228 0.000 1.161 45 V CB -1.419 30.323 31.823 -0.136 0.000 0.969 45 V HN 0.861 nan 8.190 nan 0.000 0.464 46 G N 3.128 111.856 108.800 -0.120 0.000 2.183 46 G HA2 -0.131 3.829 3.960 0.000 0.000 0.168 46 G HA3 -0.131 3.829 3.960 0.000 0.000 0.168 46 G C 0.018 175.014 174.900 0.160 0.000 1.008 46 G CA -0.287 44.880 45.100 0.113 0.000 0.677 46 G HN 0.673 nan 8.290 nan 0.000 0.498 47 H N 0.241 119.367 119.070 0.093 0.000 2.580 47 H HA 0.813 5.369 4.556 0.000 0.000 0.324 47 H C -0.153 175.124 175.328 -0.086 0.000 1.436 47 H CA 0.078 56.096 56.048 -0.050 0.000 1.464 47 H CB 0.897 30.633 29.762 -0.045 0.000 1.752 47 H HN 0.066 nan 8.280 nan 0.000 0.726 48 T N 1.712 116.267 114.554 0.002 0.000 3.050 48 T HA 0.478 4.828 4.350 0.000 0.000 0.310 48 T C -0.014 174.649 174.700 -0.061 0.000 0.978 48 T CA -0.486 61.582 62.100 -0.053 0.000 1.013 48 T CB 0.270 69.038 68.868 -0.166 0.000 1.000 48 T HN 0.298 nan 8.240 nan 0.000 0.447 49 I N 1.463 122.007 120.570 -0.042 0.000 2.740 49 I HA 0.816 4.986 4.170 0.000 0.000 0.303 49 I C 0.089 176.153 176.117 -0.088 0.000 1.044 49 I CA -1.579 59.672 61.300 -0.082 0.000 1.064 49 I CB 1.921 39.881 38.000 -0.067 0.000 1.249 49 I HN 0.601 nan 8.210 nan 0.000 0.433 50 A N 4.432 127.154 122.820 -0.164 0.000 2.253 50 A HA 0.649 4.969 4.320 0.000 0.000 0.316 50 A C -0.419 177.181 177.584 0.027 0.000 1.327 50 A CA -0.493 51.455 52.037 -0.148 0.000 0.917 50 A CB 0.332 19.023 19.000 -0.515 0.000 1.162 50 A HN 0.450 nan 8.150 nan 0.000 0.535 51 V N 3.000 122.981 119.914 0.111 0.000 2.498 51 V HA 0.141 4.261 4.120 0.000 0.000 0.279 51 V C -0.211 175.974 176.094 0.151 0.000 1.048 51 V CA -0.329 62.041 62.300 0.117 0.000 0.967 51 V CB 0.651 32.532 31.823 0.096 0.000 0.988 51 V HN 0.740 nan 8.190 nan 0.000 0.473 52 Y N 4.106 124.342 120.300 -0.107 0.000 2.320 52 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 52 Y C 1.022 176.903 175.900 -0.032 0.000 1.055 52 Y CA -1.198 56.756 58.100 -0.242 0.000 1.143 52 Y CB 1.259 39.511 38.460 -0.347 0.000 1.193 52 Y HN 0.769 nan 8.280 nan 0.000 0.477 53 N N 2.582 120.908 118.700 -0.623 0.000 2.235 53 N HA 0.311 5.051 4.740 0.000 0.000 0.209 53 N C 0.952 176.149 175.510 -0.522 0.000 1.122 53 N CA 0.388 53.196 53.050 -0.404 0.000 0.845 53 N CB 0.964 39.305 38.487 -0.243 0.000 1.004 53 N HN 0.936 nan 8.380 nan 0.000 0.499 54 G N 1.383 109.540 108.800 -1.073 0.000 2.313 54 G HA2 -0.315 3.645 3.960 0.000 0.000 0.215 54 G HA3 -0.315 3.645 3.960 0.000 0.000 0.215 54 G C 0.735 175.396 174.900 -0.400 0.000 1.023 54 G CA 0.396 45.199 45.100 -0.494 0.000 0.626 54 G HN 0.375 nan 8.290 nan 0.000 0.503 55 K N -0.648 119.404 120.400 -0.579 0.000 2.562 55 K HA 0.302 4.622 4.320 0.000 0.000 0.218 55 K C -0.107 176.499 176.600 0.012 0.000 1.374 55 K CA 0.078 56.332 56.287 -0.055 0.000 0.996 55 K CB 0.455 32.944 32.500 -0.018 0.000 1.127 55 K HN 0.239 nan 8.250 nan 0.000 0.603 56 Q N 0.071 119.713 119.800 -0.263 0.000 2.456 56 Q HA 0.286 4.626 4.340 0.000 0.000 0.283 56 Q C -1.566 174.454 176.000 0.033 0.000 1.084 56 Q CA -0.591 55.209 55.803 -0.006 0.000 0.801 56 Q CB 1.688 30.412 28.738 -0.024 0.000 1.434 56 Q HN 0.166 nan 8.270 nan 0.000 0.419 57 H N 0.982 120.140 119.070 0.145 0.000 2.581 57 H HA 0.426 4.982 4.556 0.000 0.000 0.308 57 H C -0.756 174.577 175.328 0.008 0.000 1.040 57 H CA -0.365 55.730 56.048 0.079 0.000 1.231 57 H CB 0.751 30.513 29.762 0.000 0.000 1.396 57 H HN 0.325 nan 8.280 nan 0.000 0.467 58 V N 4.398 124.419 119.914 0.178 0.000 2.370 58 V HA 0.539 4.659 4.120 0.000 0.000 0.279 58 V C -2.707 173.425 176.094 0.064 0.000 1.029 58 V CA -2.187 60.167 62.300 0.091 0.000 0.870 58 V CB 1.710 33.574 31.823 0.069 0.000 0.984 58 V HN 0.510 nan 8.190 nan 0.000 0.451 59 P HA 0.430 nan 4.420 nan 0.000 0.293 59 P C -0.705 176.623 177.300 0.047 0.000 1.313 59 P CA -0.203 62.899 63.100 0.004 0.000 0.787 59 P CB 1.765 33.451 31.700 -0.023 0.000 0.910 60 V N 4.819 124.768 119.914 0.058 0.000 2.715 60 V HA 0.381 4.501 4.120 0.000 0.000 0.310 60 V C -0.342 175.848 176.094 0.160 0.000 1.054 60 V CA -1.010 61.360 62.300 0.116 0.000 0.928 60 V CB 2.300 34.197 31.823 0.123 0.000 1.007 60 V HN 0.508 nan 8.190 nan 0.000 0.437 61 Y N 3.272 123.594 120.300 0.037 0.000 2.409 61 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 61 Y C -0.298 175.623 175.900 0.036 0.000 1.033 61 Y CA -1.023 57.094 58.100 0.028 0.000 1.094 61 Y CB 1.906 40.384 38.460 0.031 0.000 1.210 61 Y HN 0.686 nan 8.280 nan 0.000 0.456 62 I N 3.577 124.400 120.570 0.422 0.000 2.797 62 I HA 0.467 4.637 4.170 0.000 0.000 0.310 62 I C -0.949 175.144 176.117 -0.041 0.000 0.990 62 I CA 0.094 61.462 61.300 0.114 0.000 1.228 62 I CB 1.826 39.850 38.000 0.040 0.000 1.406 62 I HN 0.689 nan 8.210 nan 0.000 0.534 63 T N 4.403 118.937 114.554 -0.033 0.000 3.767 63 T HA 0.245 4.595 4.350 0.000 0.000 0.360 63 T C -0.192 174.495 174.700 -0.022 0.000 1.181 63 T CA -0.012 62.042 62.100 -0.075 0.000 1.110 63 T CB 1.211 69.996 68.868 -0.139 0.000 1.201 63 T HN 0.852 nan 8.240 nan 0.000 0.474 64 E N 3.456 123.636 120.200 -0.033 0.000 3.625 64 E HA -0.444 3.906 4.350 0.000 0.000 0.476 64 E C 1.767 178.363 176.600 -0.007 0.000 1.675 64 E CA 2.856 59.241 56.400 -0.024 0.000 1.355 64 E CB -0.632 29.057 29.700 -0.019 0.000 1.246 64 E HN 0.812 nan 8.360 nan 0.000 0.386 65 N N 1.191 119.900 118.700 0.015 0.000 2.299 65 N HA -0.313 4.427 4.740 0.000 0.000 0.201 65 N C 1.827 177.411 175.510 0.122 0.000 0.973 65 N CA 3.186 56.269 53.050 0.055 0.000 0.927 65 N CB -0.978 37.549 38.487 0.068 0.000 1.013 65 N HN 0.707 nan 8.380 nan 0.000 0.490 66 M N -1.572 118.127 119.600 0.165 0.000 2.541 66 M HA 0.180 4.660 4.480 0.000 0.000 0.252 66 M C 1.718 178.135 176.300 0.194 0.000 1.125 66 M CA 0.320 55.871 55.300 0.419 0.000 1.091 66 M CB -0.102 32.859 32.600 0.602 0.000 1.420 66 M HN -0.121 nan 8.290 nan 0.000 0.486 67 V N 2.444 122.314 119.914 -0.074 0.000 2.220 67 V HA -0.203 3.917 4.120 0.000 0.000 0.246 67 V C 2.631 178.567 176.094 -0.264 0.000 1.049 67 V CA 2.470 64.682 62.300 -0.146 0.000 1.003 67 V CB -1.745 30.008 31.823 -0.118 0.000 0.634 67 V HN 0.705 nan 8.190 nan 0.000 0.444 68 G N -0.006 108.541 108.800 -0.421 0.000 2.726 68 G HA2 -0.161 3.799 3.960 0.000 0.000 0.207 68 G HA3 -0.161 3.799 3.960 0.000 0.000 0.207 68 G C 0.480 175.237 174.900 -0.239 0.000 1.157 68 G CA 0.535 45.432 45.100 -0.338 0.000 0.787 68 G HN 0.629 nan 8.290 nan 0.000 0.539 69 H N -0.888 118.281 119.070 0.164 0.000 2.713 69 H HA 0.435 4.991 4.556 0.000 0.000 0.340 69 H C -0.263 175.181 175.328 0.193 0.000 1.271 69 H CA -0.983 55.198 56.048 0.222 0.000 1.306 69 H CB 0.972 30.967 29.762 0.389 0.000 1.839 69 H HN -0.083 nan 8.280 nan 0.000 0.627 70 K N 2.042 122.650 120.400 0.347 0.000 2.257 70 K HA 0.177 4.497 4.320 0.000 0.000 0.270 70 K C 1.054 177.784 176.600 0.216 0.000 1.098 70 K CA -0.109 56.309 56.287 0.219 0.000 0.943 70 K CB 0.453 33.064 32.500 0.186 0.000 1.316 70 K HN 0.423 nan 8.250 nan 0.000 0.447 71 L N 1.395 122.650 121.223 0.053 0.000 2.412 71 L HA -0.445 3.895 4.340 0.000 0.000 0.242 71 L C 2.187 179.147 176.870 0.149 0.000 1.139 71 L CA 1.991 56.798 54.840 -0.055 0.000 0.818 71 L CB -1.816 40.238 42.059 -0.009 0.000 0.998 71 L HN 0.863 nan 8.230 nan 0.000 0.421 72 G N -0.345 108.559 108.800 0.172 0.000 2.663 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.222 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.222 72 G C 1.142 176.200 174.900 0.265 0.000 1.146 72 G CA 1.473 46.690 45.100 0.194 0.000 0.764 72 G HN 0.707 nan 8.290 nan 0.000 0.608 73 E N -0.276 120.120 120.200 0.327 0.000 2.483 73 E HA -0.120 4.230 4.350 0.000 0.000 0.205 73 E C 1.276 177.960 176.600 0.140 0.000 1.075 73 E CA 0.543 57.075 56.400 0.219 0.000 0.889 73 E CB -0.215 29.593 29.700 0.179 0.000 0.816 73 E HN 0.633 nan 8.360 nan 0.000 0.567 74 F N -0.363 119.612 119.950 0.043 0.000 2.678 74 F HA 0.330 4.857 4.527 0.000 0.000 0.305 74 F C 0.706 176.524 175.800 0.031 0.000 1.090 74 F CA -0.414 57.609 58.000 0.039 0.000 1.272 74 F CB 0.606 39.640 39.000 0.057 0.000 1.060 74 F HN -0.171 nan 8.300 nan 0.000 0.576 75 A N 1.552 124.491 122.820 0.197 0.000 2.343 75 A HA 0.719 5.039 4.320 0.000 0.000 0.316 75 A C -2.495 175.124 177.584 0.059 0.000 1.104 75 A CA -1.430 50.673 52.037 0.110 0.000 0.768 75 A CB 0.616 19.672 19.000 0.093 0.000 1.213 75 A HN -0.108 nan 8.150 nan 0.000 0.456 76 P HA 0.310 nan 4.420 nan 0.000 0.278 76 P C 0.326 177.624 177.300 -0.003 0.000 1.238 76 P CA -0.034 63.074 63.100 0.014 0.000 0.794 76 P CB 1.507 33.213 31.700 0.009 0.000 0.955 77 T N 1.535 116.088 114.554 -0.002 0.000 2.815 77 T HA 0.039 4.389 4.350 0.000 0.000 0.244 77 T C 1.371 176.062 174.700 -0.016 0.000 1.040 77 T CA 0.845 62.936 62.100 -0.016 0.000 1.176 77 T CB -0.072 68.793 68.868 -0.004 0.000 0.880 77 T HN 0.388 nan 8.240 nan 0.000 0.414 78 R N 0.670 121.173 120.500 0.004 0.000 2.615 78 R HA 0.422 4.762 4.340 0.000 0.000 0.178 78 R C 0.045 176.360 176.300 0.026 0.000 0.958 78 R CA 0.277 56.387 56.100 0.017 0.000 1.275 78 R CB 0.019 30.337 30.300 0.030 0.000 1.207 78 R HN 0.119 nan 8.270 nan 0.000 0.535 79 T N -0.171 114.415 114.554 0.053 0.000 4.998 79 T HA 0.031 4.381 4.350 0.000 0.000 0.217 79 T C -1.300 173.454 174.700 0.089 0.000 0.911 79 T CA -0.429 61.700 62.100 0.049 0.000 1.115 79 T CB -0.548 68.334 68.868 0.022 0.000 0.734 79 T HN 0.410 nan 8.240 nan 0.000 0.457 80 Y N 3.336 123.630 120.300 -0.009 0.000 2.469 80 Y HA 0.458 5.008 4.550 0.000 0.000 0.353 80 Y C 0.952 176.848 175.900 -0.007 0.000 1.269 80 Y CA 0.258 58.354 58.100 -0.008 0.000 1.504 80 Y CB 0.396 38.851 38.460 -0.008 0.000 1.369 80 Y HN 0.687 nan 8.280 nan 0.000 0.654 81 R N 0.000 120.282 120.500 -0.364 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.771 56.100 -0.548 0.000 0.921 81 R CB 0.000 29.728 30.300 -0.953 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535