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 1xnr_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 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.111 63.100 0.018 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 R N -0.101 120.412 120.500 0.021 0.000 2.733 3 R HA 0.766 5.106 4.340 0.000 0.000 0.272 3 R C -0.675 175.637 176.300 0.019 0.000 1.029 3 R CA -0.764 55.351 56.100 0.025 0.000 0.888 3 R CB 1.831 32.148 30.300 0.028 0.000 1.251 3 R HN 0.735 nan 8.270 nan 0.000 0.464 4 S N 0.326 116.038 115.700 0.020 0.000 2.677 4 S HA 0.828 5.298 4.470 0.000 0.000 0.304 4 S C -0.506 174.106 174.600 0.020 0.000 1.108 4 S CA -0.777 57.431 58.200 0.015 0.000 0.944 4 S CB 1.465 64.669 63.200 0.006 0.000 1.127 4 S HN 0.620 nan 8.310 nan 0.000 0.511 5 L N 0.052 121.286 121.223 0.019 0.000 0.588 5 L HA -0.161 4.179 4.340 0.000 0.000 0.356 5 L C -0.326 176.562 176.870 0.029 0.000 1.004 5 L CA -0.065 54.793 54.840 0.029 0.000 1.223 5 L CB -0.493 41.592 42.059 0.044 0.000 0.066 5 L HN 1.025 nan 8.230 nan 0.000 0.099 6 K N 0.560 120.979 120.400 0.031 0.000 2.642 6 K HA 0.287 4.607 4.320 0.000 0.000 0.214 6 K C -0.622 175.995 176.600 0.028 0.000 1.451 6 K CA 0.103 56.406 56.287 0.026 0.000 0.917 6 K CB 0.114 32.626 32.500 0.021 0.000 1.779 6 K HN 0.395 nan 8.250 nan 0.000 0.447 7 K N 1.465 121.883 120.400 0.031 0.000 2.299 7 K HA 0.651 4.971 4.320 0.000 0.000 0.268 7 K C -0.553 176.072 176.600 0.040 0.000 1.075 7 K CA -0.172 56.133 56.287 0.030 0.000 0.936 7 K CB 1.181 33.696 32.500 0.025 0.000 1.228 7 K HN 0.511 nan 8.250 nan 0.000 0.454 8 G N 1.328 110.153 108.800 0.041 0.000 3.445 8 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 8 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 8 G C -0.038 174.910 174.900 0.081 0.000 1.113 8 G CA -0.735 44.396 45.100 0.052 0.000 0.974 8 G HN 0.255 nan 8.290 nan 0.000 0.492 9 V N 2.203 122.160 119.914 0.071 0.000 4.373 9 V HA 0.749 4.869 4.120 0.000 0.000 0.261 9 V C 0.777 176.991 176.094 0.199 0.000 0.886 9 V CA 1.122 63.484 62.300 0.105 0.000 0.736 9 V CB 0.177 32.038 31.823 0.064 0.000 1.107 9 V HN 1.531 nan 8.190 nan 0.000 0.347 10 F N -1.268 118.690 119.950 0.014 0.000 2.660 10 F HA 0.577 5.104 4.527 0.000 0.000 0.320 10 F C -1.468 174.340 175.800 0.013 0.000 1.099 10 F CA -0.512 57.498 58.000 0.017 0.000 1.061 10 F CB 1.353 40.369 39.000 0.026 0.000 1.300 10 F HN 0.100 nan 8.300 nan 0.000 0.479 11 V N 4.067 123.518 119.914 -0.771 0.000 2.697 11 V HA 0.183 4.303 4.120 0.000 0.000 0.296 11 V C -1.055 174.671 176.094 -0.613 0.000 1.140 11 V CA -0.930 61.121 62.300 -0.415 0.000 0.921 11 V CB 1.769 33.464 31.823 -0.212 0.000 1.036 11 V HN 0.717 nan 8.190 nan 0.000 0.438 12 D N 3.812 124.030 120.400 -0.303 0.000 2.520 12 D HA 0.030 4.670 4.640 0.000 0.000 0.243 12 D C 1.309 177.455 176.300 -0.257 0.000 1.160 12 D CA 0.582 54.492 54.000 -0.150 0.000 0.877 12 D CB 0.924 41.817 40.800 0.155 0.000 1.150 12 D HN 0.756 nan 8.370 nan 0.000 0.494 13 D N 3.559 123.870 120.400 -0.149 0.000 2.126 13 D HA -0.333 4.307 4.640 0.000 0.000 0.190 13 D C 1.725 177.961 176.300 -0.107 0.000 1.001 13 D CA 1.577 55.508 54.000 -0.116 0.000 0.841 13 D CB -0.725 40.049 40.800 -0.044 0.000 0.949 13 D HN 0.757 nan 8.370 nan 0.000 0.446 14 H N 1.947 121.001 119.070 -0.027 0.000 2.407 14 H HA -0.180 4.376 4.556 0.000 0.000 0.293 14 H C 2.339 177.659 175.328 -0.014 0.000 1.122 14 H CA 2.061 58.101 56.048 -0.014 0.000 1.232 14 H CB -0.718 29.046 29.762 0.003 0.000 1.361 14 H HN 0.414 nan 8.280 nan 0.000 0.498 15 L N -0.631 120.280 121.223 -0.519 0.000 2.253 15 L HA 0.150 4.490 4.340 0.000 0.000 0.205 15 L C 2.509 179.256 176.870 -0.204 0.000 1.078 15 L CA 0.896 55.560 54.840 -0.293 0.000 0.805 15 L CB -1.141 40.722 42.059 -0.327 0.000 0.963 15 L HN 0.158 nan 8.230 nan 0.000 0.459 16 L N 0.459 121.549 121.223 -0.222 0.000 2.129 16 L HA -0.178 4.162 4.340 0.000 0.000 0.212 16 L C 2.215 179.020 176.870 -0.109 0.000 1.087 16 L CA 1.871 56.619 54.840 -0.153 0.000 0.757 16 L CB -0.645 41.316 42.059 -0.163 0.000 0.896 16 L HN 0.522 nan 8.230 nan 0.000 0.434 17 E N -0.783 119.361 120.200 -0.094 0.000 2.045 17 E HA -0.173 4.177 4.350 0.000 0.000 0.190 17 E C 2.030 178.592 176.600 -0.062 0.000 0.968 17 E CA 0.662 57.027 56.400 -0.059 0.000 0.813 17 E CB -0.343 29.337 29.700 -0.033 0.000 0.780 17 E HN 0.363 nan 8.360 nan 0.000 0.455 18 K N 1.358 121.721 120.400 -0.061 0.000 2.228 18 K HA -0.191 4.129 4.320 0.000 0.000 0.205 18 K C 2.063 178.594 176.600 -0.115 0.000 1.045 18 K CA 1.034 57.283 56.287 -0.064 0.000 0.931 18 K CB -0.062 32.413 32.500 -0.041 0.000 0.727 18 K HN 0.057 nan 8.250 nan 0.000 0.458 19 V N 1.221 121.047 119.914 -0.146 0.000 2.379 19 V HA -0.175 3.945 4.120 0.000 0.000 0.243 19 V C 2.041 178.056 176.094 -0.131 0.000 1.035 19 V CA 1.507 63.672 62.300 -0.224 0.000 1.035 19 V CB -0.218 31.482 31.823 -0.205 0.000 0.673 19 V HN 0.423 nan 8.190 nan 0.000 0.457 20 L N -0.074 121.108 121.223 -0.069 0.000 2.046 20 L HA -0.075 4.265 4.340 0.000 0.000 0.208 20 L C 2.261 179.121 176.870 -0.017 0.000 1.077 20 L CA 2.269 57.094 54.840 -0.024 0.000 0.747 20 L CB -1.744 40.299 42.059 -0.026 0.000 0.896 20 L HN 0.353 nan 8.230 nan 0.000 0.432 21 E N 0.845 121.027 120.200 -0.031 0.000 2.070 21 E HA -0.202 4.148 4.350 0.000 0.000 0.197 21 E C 2.237 178.830 176.600 -0.012 0.000 1.004 21 E CA 1.932 58.320 56.400 -0.021 0.000 0.805 21 E CB -0.456 29.228 29.700 -0.025 0.000 0.744 21 E HN 0.586 nan 8.360 nan 0.000 0.451 22 L N 0.672 121.882 121.223 -0.022 0.000 2.418 22 L HA -0.028 4.312 4.340 0.000 0.000 0.218 22 L C 2.102 179.006 176.870 0.057 0.000 1.125 22 L CA 0.279 55.120 54.840 0.001 0.000 0.835 22 L CB -0.264 41.776 42.059 -0.033 0.000 0.953 22 L HN 0.087 nan 8.230 nan 0.000 0.454 23 N N 0.908 119.648 118.700 0.067 0.000 2.331 23 N HA -0.102 4.638 4.740 0.000 0.000 0.180 23 N C 1.753 177.294 175.510 0.051 0.000 1.019 23 N CA 1.209 54.329 53.050 0.116 0.000 0.881 23 N CB 0.112 38.671 38.487 0.119 0.000 0.972 23 N HN 0.269 nan 8.380 nan 0.000 0.435 24 A N -0.246 122.590 122.820 0.028 0.000 2.123 24 A HA 0.057 4.377 4.320 0.000 0.000 0.214 24 A C 1.472 179.063 177.584 0.011 0.000 1.152 24 A CA 0.571 52.616 52.037 0.014 0.000 0.728 24 A CB 0.001 19.005 19.000 0.006 0.000 0.814 24 A HN 0.218 nan 8.150 nan 0.000 0.464 25 K N -1.426 118.983 120.400 0.015 0.000 2.851 25 K HA 0.349 4.669 4.320 0.000 0.000 0.321 25 K C 1.730 178.337 176.600 0.012 0.000 0.977 25 K CA 0.146 56.439 56.287 0.011 0.000 1.366 25 K CB -0.237 32.269 32.500 0.010 0.000 1.524 25 K HN 0.114 nan 8.250 nan 0.000 0.683 26 G N -0.322 108.484 108.800 0.010 0.000 2.411 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 26 G C 0.701 175.606 174.900 0.009 0.000 1.166 26 G CA 0.804 45.907 45.100 0.005 0.000 0.802 26 G HN 0.429 nan 8.290 nan 0.000 0.533 27 E N -2.444 117.771 120.200 0.024 0.000 0.614 27 E HA 0.334 4.684 4.350 0.000 0.000 0.134 27 E C -1.407 175.234 176.600 0.069 0.000 2.455 27 E CA -0.322 56.106 56.400 0.047 0.000 1.449 27 E CB 0.566 30.269 29.700 0.006 0.000 0.738 27 E HN 0.089 nan 8.360 nan 0.000 0.876 28 K N -0.058 120.377 120.400 0.059 0.000 2.999 28 K HA 0.473 4.793 4.320 0.000 0.000 0.295 28 K C -2.003 174.605 176.600 0.014 0.000 1.082 28 K CA -0.240 56.067 56.287 0.034 0.000 0.816 28 K CB 0.951 33.465 32.500 0.023 0.000 1.492 28 K HN 0.294 nan 8.250 nan 0.000 0.362 29 R N 1.857 122.352 120.500 -0.008 0.000 2.518 29 R HA 0.570 4.910 4.340 0.000 0.000 0.296 29 R C -1.206 175.075 176.300 -0.031 0.000 1.080 29 R CA -0.923 55.165 56.100 -0.020 0.000 0.922 29 R CB 0.903 31.194 30.300 -0.015 0.000 1.184 29 R HN 0.492 nan 8.270 nan 0.000 0.445 30 L N 3.053 124.252 121.223 -0.040 0.000 0.596 30 L HA -0.232 4.108 4.340 0.000 0.000 0.356 30 L C -0.803 176.029 176.870 -0.063 0.000 1.005 30 L CA 0.855 55.664 54.840 -0.050 0.000 1.223 30 L CB -0.406 41.625 42.059 -0.047 0.000 0.021 30 L HN 0.693 nan 8.230 nan 0.000 0.096 31 I N 2.022 122.549 120.570 -0.072 0.000 2.719 31 I HA 0.137 4.307 4.170 0.000 0.000 0.275 31 I C -0.041 176.032 176.117 -0.073 0.000 1.228 31 I CA -0.885 60.375 61.300 -0.066 0.000 1.035 31 I CB 1.260 39.214 38.000 -0.077 0.000 1.286 31 I HN 0.502 nan 8.210 nan 0.000 0.531 32 K N 2.994 123.321 120.400 -0.121 0.000 2.367 32 K HA 0.063 4.383 4.320 0.000 0.000 0.275 32 K C 0.477 177.101 176.600 0.040 0.000 1.125 32 K CA 0.366 56.483 56.287 -0.284 0.000 1.133 32 K CB 0.249 32.617 32.500 -0.219 0.000 0.875 32 K HN 0.585 nan 8.250 nan 0.000 0.467 33 T N 1.788 116.321 114.554 -0.036 0.000 2.900 33 T HA 0.466 4.816 4.350 0.000 0.000 0.295 33 T C -0.360 174.448 174.700 0.179 0.000 1.044 33 T CA -0.706 61.564 62.100 0.283 0.000 0.995 33 T CB 0.666 69.656 68.868 0.203 0.000 1.072 33 T HN 0.635 nan 8.240 nan 0.000 0.473 34 W N 2.754 124.178 121.300 0.207 0.000 2.771 34 W HA 0.302 4.962 4.660 0.000 0.000 0.412 34 W C 0.908 177.550 176.519 0.204 0.000 0.965 34 W CA -0.668 56.785 57.345 0.180 0.000 2.045 34 W CB 0.713 30.209 29.460 0.060 0.000 1.176 34 W HN 0.580 nan 8.180 nan 0.000 0.634 35 S N 1.480 117.424 115.700 0.407 0.000 2.514 35 S HA 0.145 4.615 4.470 0.000 0.000 0.179 35 S C 1.369 176.105 174.600 0.227 0.000 1.409 35 S CA -0.583 57.818 58.200 0.334 0.000 1.138 35 S CB -0.147 63.270 63.200 0.362 0.000 1.217 35 S HN 0.339 nan 8.310 nan 0.000 0.493 36 R N 1.307 121.927 120.500 0.199 0.000 2.280 36 R HA 0.159 4.499 4.340 0.000 0.000 0.207 36 R C 1.527 177.921 176.300 0.156 0.000 1.043 36 R CA 0.099 56.294 56.100 0.158 0.000 1.006 36 R CB -0.183 30.197 30.300 0.133 0.000 0.885 36 R HN 0.225 nan 8.270 nan 0.000 0.467 37 R N 1.373 121.976 120.500 0.171 0.000 2.193 37 R HA 0.073 4.413 4.340 0.000 0.000 0.229 37 R C 0.483 176.909 176.300 0.210 0.000 1.110 37 R CA 0.560 56.741 56.100 0.136 0.000 0.988 37 R CB -0.422 29.962 30.300 0.140 0.000 0.871 37 R HN 0.169 nan 8.270 nan 0.000 0.458 38 S N 0.392 116.254 115.700 0.271 0.000 2.589 38 S HA 0.135 4.605 4.470 0.000 0.000 0.265 38 S C 0.457 175.192 174.600 0.224 0.000 1.342 38 S CA 0.034 58.411 58.200 0.296 0.000 1.005 38 S CB 1.128 64.418 63.200 0.151 0.000 0.909 38 S HN 0.115 nan 8.310 nan 0.000 0.555 39 T N 1.288 115.964 114.554 0.203 0.000 2.952 39 T HA 0.547 4.897 4.350 0.000 0.000 0.286 39 T C -0.122 174.623 174.700 0.076 0.000 1.024 39 T CA -0.494 61.693 62.100 0.145 0.000 1.029 39 T CB 0.661 69.617 68.868 0.146 0.000 1.094 39 T HN 0.376 nan 8.240 nan 0.000 0.515 40 I N 2.357 122.960 120.570 0.055 0.000 2.336 40 I HA 0.431 4.601 4.170 0.000 0.000 0.292 40 I C -0.090 176.030 176.117 0.006 0.000 0.991 40 I CA -0.885 60.423 61.300 0.013 0.000 1.227 40 I CB 1.367 39.359 38.000 -0.013 0.000 1.366 40 I HN 0.339 nan 8.210 nan 0.000 0.466 41 V N 4.020 123.934 119.914 -0.000 0.000 2.667 41 V HA 0.451 4.571 4.120 0.000 0.000 0.308 41 V C -2.192 173.906 176.094 0.005 0.000 1.048 41 V CA -1.948 60.351 62.300 -0.001 0.000 0.928 41 V CB 1.277 33.094 31.823 -0.009 0.000 1.004 41 V HN 0.484 nan 8.190 nan 0.000 0.444 42 P HA -0.223 nan 4.420 nan 0.000 0.219 42 P C 1.179 178.486 177.300 0.011 0.000 1.149 42 P CA 1.908 65.011 63.100 0.005 0.000 0.835 42 P CB 0.083 31.783 31.700 0.001 0.000 0.778 43 E N -1.256 118.958 120.200 0.022 0.000 2.511 43 E HA -0.046 4.304 4.350 0.000 0.000 0.196 43 E C 1.441 178.118 176.600 0.128 0.000 1.066 43 E CA 0.709 57.138 56.400 0.048 0.000 0.871 43 E CB -0.718 29.007 29.700 0.042 0.000 0.863 43 E HN 0.413 nan 8.360 nan 0.000 0.520 44 M N 0.678 120.344 119.600 0.110 0.000 2.486 44 M HA 0.071 4.551 4.480 0.000 0.000 0.264 44 M C 0.758 177.128 176.300 0.118 0.000 1.125 44 M CA 0.063 55.486 55.300 0.205 0.000 1.144 44 M CB 0.261 32.902 32.600 0.068 0.000 1.353 44 M HN -0.187 nan 8.290 nan 0.000 0.466 45 V N 1.565 121.490 119.914 0.019 0.000 3.098 45 V HA -0.022 4.098 4.120 0.000 0.000 0.298 45 V C 1.571 177.588 176.094 -0.129 0.000 1.200 45 V CA 1.487 63.781 62.300 -0.010 0.000 1.321 45 V CB -0.479 31.345 31.823 0.001 0.000 0.947 45 V HN 0.837 nan 8.190 nan 0.000 0.513 46 G N 1.958 110.719 108.800 -0.065 0.000 2.550 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 46 G C 0.381 175.019 174.900 -0.437 0.000 1.170 46 G CA 0.449 45.420 45.100 -0.214 0.000 0.693 46 G HN 0.839 nan 8.290 nan 0.000 0.512 47 H N 0.887 119.825 119.070 -0.221 0.000 2.830 47 H HA 0.417 4.973 4.556 0.000 0.000 0.382 47 H C 0.142 175.270 175.328 -0.333 0.000 1.423 47 H CA 1.341 57.251 56.048 -0.231 0.000 1.464 47 H CB 0.177 29.858 29.762 -0.136 0.000 1.495 47 H HN 0.242 nan 8.280 nan 0.000 0.617 48 T N 2.354 116.863 114.554 -0.075 0.000 3.077 48 T HA 0.341 4.691 4.350 0.000 0.000 0.359 48 T C 0.443 175.108 174.700 -0.058 0.000 1.108 48 T CA -0.490 61.537 62.100 -0.122 0.000 1.170 48 T CB -0.137 68.648 68.868 -0.139 0.000 1.045 48 T HN 0.279 nan 8.240 nan 0.000 0.505 49 I N 2.620 123.164 120.570 -0.043 0.000 2.297 49 I HA 0.503 4.673 4.170 0.000 0.000 0.291 49 I C 0.688 176.799 176.117 -0.011 0.000 1.033 49 I CA -0.828 60.450 61.300 -0.037 0.000 1.253 49 I CB 1.008 38.984 38.000 -0.040 0.000 1.396 49 I HN 0.539 nan 8.210 nan 0.000 0.476 50 A N 7.576 130.388 122.820 -0.013 0.000 2.391 50 A HA 0.544 4.864 4.320 0.000 0.000 0.316 50 A C 0.038 177.661 177.584 0.066 0.000 1.381 50 A CA -0.422 51.630 52.037 0.023 0.000 0.998 50 A CB -0.048 18.955 19.000 0.004 0.000 1.147 50 A HN 0.509 nan 8.150 nan 0.000 0.545 51 V N 2.231 122.188 119.914 0.072 0.000 2.834 51 V HA 0.126 4.246 4.120 0.000 0.000 0.301 51 V C 0.076 176.195 176.094 0.041 0.000 1.066 51 V CA -0.412 61.930 62.300 0.070 0.000 1.052 51 V CB 0.645 32.513 31.823 0.075 0.000 1.021 51 V HN 0.719 nan 8.190 nan 0.000 0.480 52 Y N 3.262 123.402 120.300 -0.266 0.000 2.310 52 Y HA 0.345 4.895 4.550 0.000 0.000 0.326 52 Y C 0.936 176.696 175.900 -0.234 0.000 1.151 52 Y CA -1.221 56.579 58.100 -0.501 0.000 1.195 52 Y CB 1.277 39.204 38.460 -0.888 0.000 1.210 52 Y HN 0.794 nan 8.280 nan 0.000 0.483 53 N N 1.356 119.737 118.700 -0.531 0.000 2.187 53 N HA 0.285 5.025 4.740 0.000 0.000 0.212 53 N C 0.801 176.021 175.510 -0.484 0.000 1.152 53 N CA 0.371 53.205 53.050 -0.359 0.000 0.872 53 N CB 1.035 39.373 38.487 -0.249 0.000 1.025 53 N HN 0.858 nan 8.380 nan 0.000 0.514 54 G N 0.064 108.268 108.800 -0.994 0.000 2.201 54 G HA2 -0.312 3.648 3.960 0.000 0.000 0.212 54 G HA3 -0.312 3.648 3.960 0.000 0.000 0.212 54 G C 0.633 175.078 174.900 -0.758 0.000 0.994 54 G CA 0.431 45.129 45.100 -0.671 0.000 0.644 54 G HN 0.516 nan 8.290 nan 0.000 0.508 55 K N -1.450 118.349 120.400 -1.001 0.000 2.665 55 K HA 0.279 4.599 4.320 0.000 0.000 0.197 55 K C 0.443 176.848 176.600 -0.325 0.000 1.463 55 K CA 0.262 56.277 56.287 -0.453 0.000 1.107 55 K CB 0.323 32.687 32.500 -0.227 0.000 1.584 55 K HN 0.232 nan 8.250 nan 0.000 0.558 56 Q N -0.284 119.245 119.800 -0.451 0.000 2.892 56 Q HA 0.287 4.627 4.340 0.000 0.000 0.307 56 Q C -1.119 174.751 176.000 -0.217 0.000 1.039 56 Q CA -0.600 55.105 55.803 -0.163 0.000 0.792 56 Q CB 1.324 30.018 28.738 -0.075 0.000 1.504 56 Q HN 0.250 nan 8.270 nan 0.000 0.487 57 H N 0.605 119.704 119.070 0.049 0.000 2.683 57 H HA 0.315 4.871 4.556 0.000 0.000 0.270 57 H C -0.584 174.731 175.328 -0.021 0.000 1.201 57 H CA -0.228 55.814 56.048 -0.009 0.000 1.277 57 H CB 0.515 30.238 29.762 -0.065 0.000 1.400 57 H HN 0.111 nan 8.280 nan 0.000 0.504 58 V N 6.833 126.781 119.914 0.057 0.000 2.450 58 V HA 0.038 4.158 4.120 0.000 0.000 0.281 58 V C -1.752 174.384 176.094 0.069 0.000 1.019 58 V CA -1.113 61.217 62.300 0.051 0.000 1.062 58 V CB 0.586 32.429 31.823 0.034 0.000 0.979 58 V HN 0.535 nan 8.190 nan 0.000 0.477 59 P HA 0.200 nan 4.420 nan 0.000 0.279 59 P C -0.662 176.684 177.300 0.076 0.000 1.318 59 P CA 0.020 63.154 63.100 0.058 0.000 0.819 59 P CB 1.031 32.763 31.700 0.053 0.000 0.927 60 V N 5.991 125.944 119.914 0.065 0.000 2.398 60 V HA 0.135 4.255 4.120 0.000 0.000 0.286 60 V C -0.146 176.001 176.094 0.087 0.000 1.026 60 V CA -0.605 61.742 62.300 0.079 0.000 0.868 60 V CB 1.179 33.018 31.823 0.027 0.000 0.982 60 V HN 0.396 nan 8.190 nan 0.000 0.443 61 Y N 6.411 126.708 120.300 -0.005 0.000 2.804 61 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 61 Y C 0.042 175.918 175.900 -0.041 0.000 1.092 61 Y CA -1.928 56.167 58.100 -0.009 0.000 1.315 61 Y CB 0.425 38.890 38.460 0.008 0.000 1.188 61 Y HN 0.642 nan 8.280 nan 0.000 0.512 62 I N 4.669 125.332 120.570 0.155 0.000 2.845 62 I HA 0.059 4.229 4.170 0.000 0.000 0.296 62 I C -0.191 176.039 176.117 0.188 0.000 1.216 62 I CA 1.031 62.366 61.300 0.058 0.000 1.438 62 I CB 0.255 38.240 38.000 -0.024 0.000 1.342 62 I HN 0.611 nan 8.210 nan 0.000 0.577 63 T N 5.813 120.422 114.554 0.091 0.000 2.906 63 T HA 0.231 4.581 4.350 0.000 0.000 0.295 63 T C 0.644 175.376 174.700 0.052 0.000 1.075 63 T CA -0.283 61.871 62.100 0.089 0.000 1.005 63 T CB 1.643 70.541 68.868 0.051 0.000 1.136 63 T HN 0.637 nan 8.240 nan 0.000 0.498 64 E N 1.449 121.675 120.200 0.044 0.000 2.118 64 E HA -0.182 4.168 4.350 0.000 0.000 0.195 64 E C 1.709 178.332 176.600 0.039 0.000 0.992 64 E CA 1.708 58.126 56.400 0.030 0.000 0.804 64 E CB -0.106 29.607 29.700 0.022 0.000 0.741 64 E HN 0.476 nan 8.360 nan 0.000 0.458 65 N N 0.422 119.155 118.700 0.054 0.000 2.120 65 N HA -0.166 4.574 4.740 0.000 0.000 0.188 65 N C 1.425 177.016 175.510 0.135 0.000 1.024 65 N CA 1.655 54.753 53.050 0.080 0.000 0.852 65 N CB -0.462 38.076 38.487 0.085 0.000 1.003 65 N HN 0.495 nan 8.380 nan 0.000 0.424 66 M N -0.305 119.392 119.600 0.162 0.000 2.854 66 M HA 0.333 4.813 4.480 0.000 0.000 0.251 66 M C -0.596 175.781 176.300 0.129 0.000 1.301 66 M CA -0.042 55.428 55.300 0.283 0.000 1.059 66 M CB 0.126 32.880 32.600 0.257 0.000 1.419 66 M HN -0.351 nan 8.290 nan 0.000 0.467 67 V N 1.764 121.702 119.914 0.040 0.000 2.407 67 V HA 0.683 4.803 4.120 0.000 0.000 0.278 67 V C 1.027 177.076 176.094 -0.076 0.000 1.037 67 V CA 0.690 62.984 62.300 -0.010 0.000 0.900 67 V CB 0.824 32.642 31.823 -0.008 0.000 0.983 67 V HN 0.890 nan 8.190 nan 0.000 0.459 68 G N 3.617 112.386 108.800 -0.052 0.000 2.352 68 G HA2 -0.149 3.811 3.960 0.000 0.000 0.204 68 G HA3 -0.149 3.811 3.960 0.000 0.000 0.204 68 G C 0.212 175.089 174.900 -0.038 0.000 1.004 68 G CA -0.427 44.623 45.100 -0.085 0.000 0.648 68 G HN 0.632 nan 8.290 nan 0.000 0.491 69 H N 1.713 120.867 119.070 0.140 0.000 2.551 69 H HA 0.480 5.036 4.556 0.000 0.000 0.358 69 H C 0.523 175.975 175.328 0.208 0.000 1.151 69 H CA 0.054 56.231 56.048 0.214 0.000 1.374 69 H CB 0.910 30.919 29.762 0.412 0.000 1.473 69 H HN 0.120 nan 8.280 nan 0.000 0.574 70 K N 1.925 122.536 120.400 0.353 0.000 2.168 70 K HA 0.052 4.372 4.320 0.000 0.000 0.258 70 K C 1.327 178.120 176.600 0.321 0.000 1.010 70 K CA -0.535 55.904 56.287 0.253 0.000 0.929 70 K CB 0.791 33.404 32.500 0.187 0.000 0.998 70 K HN 0.334 nan 8.250 nan 0.000 0.479 71 L N 1.223 122.575 121.223 0.215 0.000 2.156 71 L HA -0.042 4.298 4.340 0.000 0.000 0.208 71 L C 2.167 179.218 176.870 0.302 0.000 1.095 71 L CA 1.868 56.835 54.840 0.211 0.000 0.770 71 L CB -0.788 41.331 42.059 0.100 0.000 0.914 71 L HN 0.942 nan 8.230 nan 0.000 0.439 72 G N -0.706 108.219 108.800 0.208 0.000 2.479 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 72 G C 1.353 176.327 174.900 0.123 0.000 1.115 72 G CA 0.480 45.666 45.100 0.143 0.000 0.757 72 G HN 0.498 nan 8.290 nan 0.000 0.560 73 E N -0.719 119.588 120.200 0.177 0.000 2.511 73 E HA 0.059 4.409 4.350 0.000 0.000 0.196 73 E C 0.631 177.031 176.600 -0.334 0.000 1.066 73 E CA 0.169 56.522 56.400 -0.079 0.000 0.871 73 E CB -0.009 29.591 29.700 -0.166 0.000 0.863 73 E HN 0.599 nan 8.360 nan 0.000 0.520 74 F N -0.533 119.414 119.950 -0.005 0.000 2.746 74 F HA 0.325 4.852 4.527 0.000 0.000 0.320 74 F C 0.642 176.441 175.800 -0.002 0.000 1.097 74 F CA -0.471 57.529 58.000 -0.001 0.000 1.195 74 F CB 0.933 39.947 39.000 0.023 0.000 1.056 74 F HN -0.182 nan 8.300 nan 0.000 0.562 75 A N 2.571 125.473 122.820 0.137 0.000 2.786 75 A HA 0.500 4.820 4.320 0.000 0.000 0.346 75 A C -2.462 175.122 177.584 -0.000 0.000 1.265 75 A CA -1.443 50.630 52.037 0.059 0.000 0.858 75 A CB -0.515 18.515 19.000 0.050 0.000 1.118 75 A HN -0.102 nan 8.150 nan 0.000 0.482 76 P HA -0.027 nan 4.420 nan 0.000 0.261 76 P C 1.118 178.389 177.300 -0.049 0.000 1.203 76 P CA 0.647 63.726 63.100 -0.035 0.000 0.767 76 P CB 0.863 32.545 31.700 -0.030 0.000 0.785 77 T N 2.452 116.974 114.554 -0.053 0.000 2.812 77 T HA -0.041 4.309 4.350 0.000 0.000 0.264 77 T C 0.976 175.640 174.700 -0.060 0.000 1.042 77 T CA 0.555 62.612 62.100 -0.072 0.000 1.140 77 T CB -0.004 68.826 68.868 -0.062 0.000 0.870 77 T HN 0.322 nan 8.240 nan 0.000 0.445 78 R N 0.866 121.345 120.500 -0.036 0.000 2.549 78 R HA 0.583 4.923 4.340 0.000 0.000 0.259 78 R C -0.604 175.698 176.300 0.003 0.000 1.095 78 R CA -0.502 55.588 56.100 -0.017 0.000 1.148 78 R CB 0.649 30.943 30.300 -0.009 0.000 1.181 78 R HN 0.174 nan 8.270 nan 0.000 0.571 79 T N 1.018 115.589 114.554 0.028 0.000 3.038 79 T HA 0.170 4.520 4.350 0.000 0.000 0.344 79 T C -1.482 173.282 174.700 0.106 0.000 1.054 79 T CA -0.596 61.529 62.100 0.042 0.000 1.092 79 T CB 0.089 68.963 68.868 0.011 0.000 1.031 79 T HN 0.381 nan 8.240 nan 0.000 0.482 80 Y N 3.530 123.814 120.300 -0.027 0.000 2.387 80 Y HA 0.675 5.225 4.550 0.000 0.000 0.336 80 Y C 0.638 176.525 175.900 -0.021 0.000 1.067 80 Y CA -1.312 56.774 58.100 -0.023 0.000 1.114 80 Y CB 0.909 39.355 38.460 -0.024 0.000 1.208 80 Y HN 0.832 nan 8.280 nan 0.000 0.458 81 R N 0.000 120.064 120.500 -0.727 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.724 56.100 -0.627 0.000 0.921 81 R CB 0.000 29.797 30.300 -0.838 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535