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 1a7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELPIAPIGR IIKDAGAERV SDDARITLAK ILEEMGRDIA SEAIKLARHA DATA SEQUENCE GRKTIKAEDI ELAVRRFK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N 2.271 122.464 120.200 -0.011 0.000 2.102 2 E HA 0.217 4.562 4.350 -0.008 0.000 0.190 2 E C 0.208 176.802 176.600 -0.011 0.000 0.971 2 E CA 0.792 57.186 56.400 -0.011 0.000 0.821 2 E CB 0.321 30.014 29.700 -0.012 0.000 0.777 2 E HN 0.595 nan 8.360 nan 0.000 0.460 3 L N 4.312 125.527 121.223 -0.013 0.000 2.455 3 L HA 0.111 4.446 4.340 -0.008 0.000 0.272 3 L C -1.936 174.928 176.870 -0.010 0.000 1.174 3 L CA -1.530 53.303 54.840 -0.012 0.000 0.869 3 L CB -0.062 41.988 42.059 -0.015 0.000 1.130 3 L HN -0.073 nan 8.230 nan 0.000 0.474 4 P HA 0.104 nan 4.420 nan 0.000 0.275 4 P C 0.665 177.960 177.300 -0.008 0.000 1.228 4 P CA -0.453 62.642 63.100 -0.008 0.000 0.786 4 P CB 1.135 32.831 31.700 -0.007 0.000 0.927 5 I N 1.189 121.755 120.570 -0.007 0.000 2.353 5 I HA -0.143 4.022 4.170 -0.008 0.000 0.248 5 I C 2.281 178.395 176.117 -0.006 0.000 1.119 5 I CA 1.282 62.578 61.300 -0.007 0.000 1.417 5 I CB -1.997 36.000 38.000 -0.006 0.000 1.078 5 I HN 0.360 nan 8.210 nan 0.000 0.421 6 A N 2.216 125.032 122.820 -0.005 0.000 1.873 6 A HA -0.154 4.161 4.320 -0.008 0.000 0.218 6 A C 0.216 177.797 177.584 -0.005 0.000 1.193 6 A CA 1.981 54.015 52.037 -0.005 0.000 0.629 6 A CB -2.165 16.833 19.000 -0.004 0.000 0.826 6 A HN 0.289 nan 8.150 nan 0.000 0.447 7 P HA -0.146 nan 4.420 nan 0.000 0.216 7 P C 1.193 178.489 177.300 -0.006 0.000 1.150 7 P CA 0.897 63.994 63.100 -0.006 0.000 0.837 7 P CB -0.120 31.576 31.700 -0.006 0.000 0.786 8 I N -0.556 120.010 120.570 -0.007 0.000 2.315 8 I HA -0.085 4.080 4.170 -0.008 0.000 0.248 8 I C 2.414 178.527 176.117 -0.006 0.000 1.117 8 I CA 1.548 62.843 61.300 -0.008 0.000 1.404 8 I CB -2.148 35.846 38.000 -0.009 0.000 1.071 8 I HN 0.001 nan 8.210 nan 0.000 0.419 9 G N 0.608 109.404 108.800 -0.005 0.000 2.408 9 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.217 9 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.217 9 G C 1.898 176.796 174.900 -0.004 0.000 1.150 9 G CA 0.215 45.312 45.100 -0.005 0.000 0.776 9 G HN 0.301 nan 8.290 nan 0.000 0.542 10 R N -0.206 120.292 120.500 -0.004 0.000 2.092 10 R HA 0.075 4.410 4.340 -0.008 0.000 0.231 10 R C 2.554 178.852 176.300 -0.004 0.000 1.119 10 R CA 0.847 56.944 56.100 -0.004 0.000 0.970 10 R CB -0.401 29.897 30.300 -0.004 0.000 0.864 10 R HN 0.373 nan 8.270 nan 0.000 0.440 11 I N 0.852 121.419 120.570 -0.004 0.000 2.151 11 I HA -0.331 3.834 4.170 -0.008 0.000 0.243 11 I C 2.273 178.388 176.117 -0.004 0.000 1.080 11 I CA 1.590 62.887 61.300 -0.004 0.000 1.339 11 I CB -0.236 37.760 38.000 -0.006 0.000 1.039 11 I HN 0.132 nan 8.210 nan 0.000 0.409 12 I N -0.017 120.550 120.570 -0.004 0.000 2.315 12 I HA -0.238 3.928 4.170 -0.008 0.000 0.248 12 I C 2.497 178.612 176.117 -0.003 0.000 1.117 12 I CA 0.968 62.266 61.300 -0.003 0.000 1.404 12 I CB -0.367 37.631 38.000 -0.003 0.000 1.071 12 I HN 0.139 nan 8.210 nan 0.000 0.419 13 K N 0.709 121.107 120.400 -0.003 0.000 2.057 13 K HA -0.159 4.156 4.320 -0.008 0.000 0.206 13 K C 1.654 178.252 176.600 -0.002 0.000 1.050 13 K CA 1.413 57.699 56.287 -0.002 0.000 0.935 13 K CB -0.545 31.954 32.500 -0.002 0.000 0.715 13 K HN 0.236 nan 8.250 nan 0.000 0.439 14 D N 0.652 121.051 120.400 -0.002 0.000 2.149 14 D HA -0.140 4.495 4.640 -0.008 0.000 0.198 14 D C 1.530 177.829 176.300 -0.001 0.000 0.990 14 D CA 1.292 55.291 54.000 -0.002 0.000 0.839 14 D CB -0.085 40.714 40.800 -0.002 0.000 0.948 14 D HN 0.192 nan 8.370 nan 0.000 0.460 15 A N -0.632 122.187 122.820 -0.002 0.000 2.209 15 A HA 0.331 4.647 4.320 -0.008 0.000 0.212 15 A C 1.734 179.318 177.584 -0.001 0.000 1.158 15 A CA 1.436 53.472 52.037 -0.001 0.000 0.742 15 A CB -0.066 18.933 19.000 -0.001 0.000 0.790 15 A HN 0.311 nan 8.150 nan 0.000 0.472 16 G N -2.830 105.969 108.800 -0.001 0.000 2.164 16 G HA2 0.243 4.198 3.960 -0.008 0.000 0.154 16 G HA3 0.243 4.198 3.960 -0.008 0.000 0.154 16 G C 0.231 175.131 174.900 -0.001 0.000 1.014 16 G CA -0.007 45.092 45.100 -0.001 0.000 0.683 16 G HN 1.369 nan 8.290 nan 0.000 0.500 17 A N 0.233 123.052 122.820 -0.001 0.000 2.388 17 A HA 0.705 5.021 4.320 -0.008 0.000 0.257 17 A C 1.148 178.732 177.584 -0.001 0.000 1.095 17 A CA 0.605 52.642 52.037 -0.001 0.000 0.791 17 A CB 0.432 19.431 19.000 -0.001 0.000 1.029 17 A HN 0.321 nan 8.150 nan 0.000 0.489 18 E N 1.129 121.329 120.200 -0.001 0.000 2.086 18 E HA -0.028 4.317 4.350 -0.008 0.000 0.190 18 E C 0.057 176.656 176.600 -0.001 0.000 0.975 18 E CA 0.825 57.225 56.400 -0.001 0.000 0.813 18 E CB 0.152 29.851 29.700 -0.001 0.000 0.768 18 E HN 0.669 nan 8.360 nan 0.000 0.457 19 R N 0.137 120.636 120.500 -0.001 0.000 2.698 19 R HA 0.509 4.844 4.340 -0.008 0.000 0.275 19 R C -1.316 174.983 176.300 -0.001 0.000 1.001 19 R CA -0.537 55.562 56.100 -0.001 0.000 0.896 19 R CB 2.644 32.944 30.300 -0.001 0.000 1.218 19 R HN -0.172 nan 8.270 nan 0.000 0.462 20 V N 1.686 121.599 119.914 -0.002 0.000 2.531 20 V HA 0.276 4.391 4.120 -0.008 0.000 0.301 20 V C 0.172 176.264 176.094 -0.002 0.000 1.034 20 V CA -0.850 61.449 62.300 -0.002 0.000 0.865 20 V CB 1.857 33.678 31.823 -0.002 0.000 0.995 20 V HN 0.983 nan 8.190 nan 0.000 0.424 21 S N 2.202 117.901 115.700 -0.002 0.000 2.593 21 S HA 0.170 4.636 4.470 -0.008 0.000 0.269 21 S C 0.681 175.279 174.600 -0.002 0.000 1.334 21 S CA -0.428 57.771 58.200 -0.002 0.000 1.015 21 S CB 0.942 64.141 63.200 -0.002 0.000 0.912 21 S HN 0.694 nan 8.310 nan 0.000 0.541 22 D N 0.886 121.285 120.400 -0.002 0.000 2.144 22 D HA -0.104 4.531 4.640 -0.008 0.000 0.199 22 D C 1.188 177.486 176.300 -0.003 0.000 0.984 22 D CA 1.170 55.168 54.000 -0.003 0.000 0.834 22 D CB -0.297 40.502 40.800 -0.003 0.000 0.955 22 D HN 0.620 nan 8.370 nan 0.000 0.465 23 D N 0.572 120.970 120.400 -0.003 0.000 2.178 23 D HA -0.088 4.547 4.640 -0.008 0.000 0.201 23 D C 1.989 178.288 176.300 -0.003 0.000 0.980 23 D CA 0.775 54.773 54.000 -0.003 0.000 0.842 23 D CB 0.017 40.816 40.800 -0.002 0.000 0.948 23 D HN 0.118 nan 8.370 nan 0.000 0.472 24 A N 1.366 124.184 122.820 -0.003 0.000 1.873 24 A HA -0.178 4.137 4.320 -0.008 0.000 0.215 24 A C 2.183 179.764 177.584 -0.004 0.000 1.186 24 A CA 1.038 53.072 52.037 -0.003 0.000 0.616 24 A CB -0.361 18.637 19.000 -0.003 0.000 0.823 24 A HN 0.137 nan 8.150 nan 0.000 0.442 25 R N -0.532 119.966 120.500 -0.004 0.000 2.083 25 R HA -0.095 4.240 4.340 -0.008 0.000 0.237 25 R C 1.983 178.279 176.300 -0.006 0.000 1.137 25 R CA 1.695 57.791 56.100 -0.005 0.000 0.951 25 R CB -0.614 29.683 30.300 -0.005 0.000 0.851 25 R HN 0.547 nan 8.270 nan 0.000 0.434 26 I N 0.445 121.011 120.570 -0.006 0.000 2.315 26 I HA -0.226 3.939 4.170 -0.008 0.000 0.248 26 I C 2.181 178.294 176.117 -0.007 0.000 1.117 26 I CA 1.322 62.618 61.300 -0.006 0.000 1.404 26 I CB -0.318 37.679 38.000 -0.005 0.000 1.071 26 I HN 0.156 nan 8.210 nan 0.000 0.419 27 T N 0.977 115.527 114.554 -0.006 0.000 2.708 27 T HA -0.168 4.178 4.350 -0.008 0.000 0.266 27 T C 1.848 176.543 174.700 -0.009 0.000 1.037 27 T CA 1.340 63.436 62.100 -0.007 0.000 1.146 27 T CB -0.305 68.560 68.868 -0.005 0.000 0.865 27 T HN 0.185 nan 8.240 nan 0.000 0.435 28 L N 1.346 122.564 121.223 -0.009 0.000 2.093 28 L HA 0.178 4.514 4.340 -0.008 0.000 0.208 28 L C 2.551 179.413 176.870 -0.014 0.000 1.085 28 L CA 1.619 56.453 54.840 -0.011 0.000 0.755 28 L CB -0.964 41.089 42.059 -0.009 0.000 0.904 28 L HN 0.207 nan 8.230 nan 0.000 0.435 29 A N -0.542 122.270 122.820 -0.013 0.000 1.902 29 A HA -0.234 4.081 4.320 -0.008 0.000 0.217 29 A C 2.345 179.919 177.584 -0.017 0.000 1.181 29 A CA 1.964 53.992 52.037 -0.015 0.000 0.623 29 A CB -0.490 18.503 19.000 -0.012 0.000 0.818 29 A HN 0.507 nan 8.150 nan 0.000 0.443 30 K N -0.699 119.692 120.400 -0.015 0.000 2.155 30 K HA 0.052 4.367 4.320 -0.008 0.000 0.203 30 K C 1.747 178.334 176.600 -0.022 0.000 1.052 30 K CA 1.160 57.437 56.287 -0.017 0.000 0.948 30 K CB -0.257 32.236 32.500 -0.013 0.000 0.728 30 K HN 0.527 nan 8.250 nan 0.000 0.448 31 I N 1.063 121.620 120.570 -0.021 0.000 2.252 31 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 31 I C 2.033 178.126 176.117 -0.040 0.000 1.102 31 I CA 1.117 62.401 61.300 -0.027 0.000 1.385 31 I CB -0.078 37.910 38.000 -0.021 0.000 1.064 31 I HN 0.118 nan 8.210 nan 0.000 0.414 32 L N 0.128 121.329 121.223 -0.036 0.000 2.156 32 L HA -0.173 4.163 4.340 -0.008 0.000 0.208 32 L C 2.468 179.307 176.870 -0.052 0.000 1.095 32 L CA 1.052 55.865 54.840 -0.046 0.000 0.770 32 L CB -0.456 41.582 42.059 -0.035 0.000 0.914 32 L HN 0.272 nan 8.230 nan 0.000 0.439 33 E N 0.617 120.792 120.200 -0.041 0.000 2.072 33 E HA -0.288 4.057 4.350 -0.008 0.000 0.191 33 E C 2.028 178.596 176.600 -0.053 0.000 0.985 33 E CA 1.337 57.713 56.400 -0.041 0.000 0.801 33 E CB 0.177 29.859 29.700 -0.029 0.000 0.750 33 E HN 0.341 nan 8.360 nan 0.000 0.452 34 E N 0.230 120.398 120.200 -0.053 0.000 2.106 34 E HA -0.170 4.175 4.350 -0.008 0.000 0.192 34 E C 1.936 178.473 176.600 -0.105 0.000 0.984 34 E CA 1.565 57.929 56.400 -0.060 0.000 0.806 34 E CB -0.138 29.535 29.700 -0.044 0.000 0.750 34 E HN 0.344 nan 8.360 nan 0.000 0.458 35 M N -0.415 119.110 119.600 -0.125 0.000 2.117 35 M HA -0.028 4.448 4.480 -0.008 0.000 0.262 35 M C 2.334 178.501 176.300 -0.222 0.000 1.065 35 M CA 1.670 56.840 55.300 -0.217 0.000 1.114 35 M CB -0.541 31.948 32.600 -0.185 0.000 1.361 35 M HN 0.303 nan 8.290 nan 0.000 0.408 36 G N 0.416 109.135 108.800 -0.135 0.000 2.418 36 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.217 36 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.217 36 G C 1.676 176.519 174.900 -0.095 0.000 1.158 36 G CA 0.627 45.664 45.100 -0.104 0.000 0.771 36 G HN 0.389 nan 8.290 nan 0.000 0.545 37 R N 0.175 120.626 120.500 -0.082 0.000 2.092 37 R HA -0.031 4.305 4.340 -0.008 0.000 0.231 37 R C 2.151 178.416 176.300 -0.058 0.000 1.119 37 R CA 1.336 57.403 56.100 -0.055 0.000 0.970 37 R CB -0.236 30.041 30.300 -0.038 0.000 0.864 37 R HN 0.227 nan 8.270 nan 0.000 0.440 38 D N 0.669 121.003 120.400 -0.110 0.000 2.117 38 D HA -0.083 4.552 4.640 -0.008 0.000 0.198 38 D C 1.904 178.164 176.300 -0.068 0.000 0.982 38 D CA 0.966 54.919 54.000 -0.079 0.000 0.828 38 D CB -0.103 40.568 40.800 -0.216 0.000 0.967 38 D HN 0.171 nan 8.370 nan 0.000 0.464 39 I N 1.094 121.518 120.570 -0.244 0.000 2.179 39 I HA -0.264 3.901 4.170 -0.008 0.000 0.242 39 I C 2.444 178.580 176.117 0.033 0.000 1.088 39 I CA 1.106 62.361 61.300 -0.075 0.000 1.357 39 I CB -0.214 37.700 38.000 -0.144 0.000 1.051 39 I HN -0.072 nan 8.210 nan 0.000 0.409 40 A N -0.310 122.505 122.820 -0.008 0.000 1.908 40 A HA -0.258 4.057 4.320 -0.008 0.000 0.218 40 A C 2.489 180.091 177.584 0.031 0.000 1.181 40 A CA 2.277 54.320 52.037 0.010 0.000 0.627 40 A CB -0.863 18.133 19.000 -0.007 0.000 0.818 40 A HN 0.410 nan 8.150 nan 0.000 0.445 41 S N -0.750 114.973 115.700 0.038 0.000 2.368 41 S HA -0.168 4.298 4.470 -0.008 0.000 0.225 41 S C 1.919 176.564 174.600 0.074 0.000 1.030 41 S CA 1.599 59.829 58.200 0.050 0.000 0.999 41 S CB -0.351 62.885 63.200 0.061 0.000 0.844 41 S HN 0.551 nan 8.310 nan 0.000 0.459 42 E N 1.168 121.442 120.200 0.123 0.000 2.150 42 E HA 0.043 4.388 4.350 -0.008 0.000 0.193 42 E C 2.296 178.954 176.600 0.097 0.000 0.985 42 E CA 1.030 57.509 56.400 0.132 0.000 0.814 42 E CB -0.691 29.137 29.700 0.214 0.000 0.752 42 E HN 0.601 nan 8.360 nan 0.000 0.466 43 A N 0.979 123.851 122.820 0.086 0.000 1.930 43 A HA -0.098 4.218 4.320 -0.008 0.000 0.217 43 A C 2.312 179.920 177.584 0.039 0.000 1.175 43 A CA 0.813 52.887 52.037 0.061 0.000 0.627 43 A CB -0.548 18.482 19.000 0.049 0.000 0.815 43 A HN 0.161 nan 8.150 nan 0.000 0.443 44 I N -0.309 120.278 120.570 0.029 0.000 2.226 44 I HA -0.291 3.874 4.170 -0.008 0.000 0.245 44 I C 2.390 178.499 176.117 -0.013 0.000 1.100 44 I CA 1.676 62.979 61.300 0.006 0.000 1.374 44 I CB -0.221 37.780 38.000 0.002 0.000 1.057 44 I HN 0.270 nan 8.210 nan 0.000 0.413 45 K N 0.596 120.994 120.400 -0.004 0.000 2.097 45 K HA -0.123 4.192 4.320 -0.008 0.000 0.206 45 K C 2.066 178.657 176.600 -0.015 0.000 1.049 45 K CA 1.189 57.446 56.287 -0.051 0.000 0.933 45 K CB -0.205 32.303 32.500 0.014 0.000 0.717 45 K HN 0.284 nan 8.250 nan 0.000 0.442 46 L N 0.594 121.863 121.223 0.077 0.000 2.017 46 L HA -0.206 4.129 4.340 -0.008 0.000 0.208 46 L C 2.647 179.559 176.870 0.069 0.000 1.073 46 L CA 1.265 56.174 54.840 0.116 0.000 0.745 46 L CB -0.676 41.435 42.059 0.087 0.000 0.894 46 L HN 0.230 nan 8.230 nan 0.000 0.432 47 A N 0.003 122.840 122.820 0.028 0.000 1.902 47 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 47 A C 2.450 180.028 177.584 -0.009 0.000 1.181 47 A CA 1.808 53.853 52.037 0.013 0.000 0.623 47 A CB -0.611 18.392 19.000 0.005 0.000 0.818 47 A HN 0.360 nan 8.150 nan 0.000 0.443 48 R N -1.308 119.156 120.500 -0.060 0.000 2.092 48 R HA -0.157 4.178 4.340 -0.008 0.000 0.231 48 R C 1.720 177.949 176.300 -0.119 0.000 1.119 48 R CA 1.470 57.505 56.100 -0.108 0.000 0.970 48 R CB -0.382 29.808 30.300 -0.183 0.000 0.864 48 R HN 0.650 nan 8.270 nan 0.000 0.440 49 H N -0.691 118.383 119.070 0.006 0.000 2.546 49 H HA 0.055 4.606 4.556 -0.008 0.000 0.277 49 H C 1.275 176.606 175.328 0.003 0.000 1.004 49 H CA 1.076 57.126 56.048 0.004 0.000 1.231 49 H CB 0.364 30.127 29.762 0.003 0.000 1.382 49 H HN 0.338 nan 8.280 nan 0.000 0.580 50 A N -0.248 122.631 122.820 0.098 0.000 2.308 50 A HA 0.369 4.685 4.320 -0.008 0.000 0.217 50 A C 1.846 179.452 177.584 0.037 0.000 1.216 50 A CA 0.687 52.761 52.037 0.062 0.000 0.864 50 A CB 0.029 19.056 19.000 0.046 0.000 0.902 50 A HN 0.405 nan 8.150 nan 0.000 0.499 51 G N -0.670 108.146 108.800 0.026 0.000 2.132 51 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.234 51 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.234 51 G C 0.176 175.079 174.900 0.005 0.000 0.989 51 G CA 0.270 45.377 45.100 0.013 0.000 0.676 51 G HN 0.602 nan 8.290 nan 0.000 0.522 52 R N -1.000 119.502 120.500 0.003 0.000 2.787 52 R HA 0.653 4.988 4.340 -0.008 0.000 0.271 52 R C 0.862 177.159 176.300 -0.006 0.000 0.993 52 R CA -0.733 55.367 56.100 0.001 0.000 0.993 52 R CB 1.092 31.395 30.300 0.006 0.000 1.155 52 R HN 0.089 nan 8.270 nan 0.000 0.486 53 K N -0.261 120.136 120.400 -0.005 0.000 2.308 53 K HA 0.108 4.423 4.320 -0.008 0.000 0.197 53 K C -0.017 176.581 176.600 -0.004 0.000 1.049 53 K CA 0.585 56.868 56.287 -0.007 0.000 0.991 53 K CB 0.765 33.262 32.500 -0.006 0.000 0.836 53 K HN 0.409 nan 8.250 nan 0.000 0.500 54 T N 2.317 116.870 114.554 -0.001 0.000 2.780 54 T HA 0.227 4.572 4.350 -0.008 0.000 0.294 54 T C -0.130 174.572 174.700 0.003 0.000 0.949 54 T CA -0.413 61.688 62.100 0.001 0.000 1.074 54 T CB 0.716 69.585 68.868 0.002 0.000 0.910 54 T HN -0.094 nan 8.240 nan 0.000 0.501 55 I N 4.272 124.845 120.570 0.003 0.000 2.416 55 I HA 0.295 4.460 4.170 -0.008 0.000 0.288 55 I C 0.725 176.847 176.117 0.008 0.000 1.051 55 I CA -0.316 60.988 61.300 0.007 0.000 1.375 55 I CB 0.214 38.218 38.000 0.007 0.000 1.407 55 I HN 0.526 nan 8.210 nan 0.000 0.516 56 K N 3.868 124.275 120.400 0.011 0.000 2.258 56 K HA 0.652 4.967 4.320 -0.008 0.000 0.236 56 K C 0.900 177.508 176.600 0.013 0.000 1.008 56 K CA -0.671 55.623 56.287 0.011 0.000 0.869 56 K CB 1.535 34.042 32.500 0.011 0.000 1.171 56 K HN 0.509 nan 8.250 nan 0.000 0.447 57 A N 1.233 124.059 122.820 0.012 0.000 1.940 57 A HA -0.229 4.086 4.320 -0.008 0.000 0.219 57 A C 1.901 179.495 177.584 0.017 0.000 1.176 57 A CA 2.046 54.090 52.037 0.013 0.000 0.631 57 A CB -0.765 18.241 19.000 0.010 0.000 0.814 57 A HN 0.911 nan 8.150 nan 0.000 0.446 58 E N -0.174 120.036 120.200 0.017 0.000 2.153 58 E HA -0.233 4.112 4.350 -0.008 0.000 0.194 58 E C 0.867 177.482 176.600 0.026 0.000 0.988 58 E CA 1.260 57.672 56.400 0.020 0.000 0.811 58 E CB -0.525 29.186 29.700 0.018 0.000 0.746 58 E HN 0.567 nan 8.360 nan 0.000 0.466 59 D N 1.420 121.837 120.400 0.028 0.000 2.117 59 D HA -0.129 4.507 4.640 -0.008 0.000 0.197 59 D C 2.116 178.442 176.300 0.043 0.000 0.987 59 D CA 0.875 54.897 54.000 0.036 0.000 0.829 59 D CB -0.066 40.754 40.800 0.032 0.000 0.961 59 D HN 0.245 nan 8.370 nan 0.000 0.460 60 I N 1.575 122.167 120.570 0.035 0.000 2.179 60 I HA -0.193 3.972 4.170 -0.008 0.000 0.242 60 I C 2.272 178.417 176.117 0.047 0.000 1.088 60 I CA 1.141 62.464 61.300 0.039 0.000 1.357 60 I CB -1.098 36.916 38.000 0.023 0.000 1.051 60 I HN 0.072 nan 8.210 nan 0.000 0.409 61 E N 0.531 120.753 120.200 0.037 0.000 2.110 61 E HA -0.174 4.171 4.350 -0.008 0.000 0.193 61 E C 2.401 179.028 176.600 0.045 0.000 0.988 61 E CA 0.939 57.361 56.400 0.037 0.000 0.804 61 E CB -0.049 29.667 29.700 0.026 0.000 0.745 61 E HN 0.463 nan 8.360 nan 0.000 0.458 62 L N 0.108 121.358 121.223 0.044 0.000 2.131 62 L HA -0.045 4.290 4.340 -0.008 0.000 0.206 62 L C 2.553 179.459 176.870 0.060 0.000 1.087 62 L CA 0.660 55.526 54.840 0.042 0.000 0.767 62 L CB -0.365 41.715 42.059 0.034 0.000 0.917 62 L HN 0.105 nan 8.230 nan 0.000 0.441 63 A N 0.404 123.275 122.820 0.085 0.000 1.930 63 A HA -0.147 4.169 4.320 -0.008 0.000 0.217 63 A C 2.309 180.027 177.584 0.224 0.000 1.175 63 A CA 1.732 53.853 52.037 0.140 0.000 0.627 63 A CB -0.819 18.273 19.000 0.154 0.000 0.815 63 A HN 0.315 nan 8.150 nan 0.000 0.443 64 V N -2.110 117.916 119.914 0.186 0.000 2.626 64 V HA -0.196 3.919 4.120 -0.008 0.000 0.252 64 V C 2.093 178.314 176.094 0.211 0.000 1.067 64 V CA 1.876 64.319 62.300 0.237 0.000 1.081 64 V CB -1.037 30.859 31.823 0.122 0.000 0.686 64 V HN 0.510 nan 8.190 nan 0.000 0.468 65 R N 0.634 121.199 120.500 0.108 0.000 2.200 65 R HA -0.052 4.284 4.340 -0.008 0.000 0.234 65 R C 2.414 178.713 176.300 -0.003 0.000 1.127 65 R CA 1.419 57.549 56.100 0.051 0.000 0.989 65 R CB -0.329 29.985 30.300 0.023 0.000 0.869 65 R HN 0.568 nan 8.270 nan 0.000 0.459 66 R N -0.286 120.167 120.500 -0.078 0.000 2.189 66 R HA -0.057 4.279 4.340 -0.008 0.000 0.218 66 R C 1.214 177.268 176.300 -0.410 0.000 1.074 66 R CA 1.005 56.928 56.100 -0.295 0.000 0.991 66 R CB -0.250 29.722 30.300 -0.547 0.000 0.883 66 R HN 0.272 nan 8.270 nan 0.000 0.457 67 F N 0.875 120.828 119.950 0.005 0.000 2.695 67 F HA 0.284 4.811 4.527 0.000 0.000 0.303 67 F C 1.010 176.812 175.800 0.003 0.000 1.091 67 F CA -0.199 57.803 58.000 0.004 0.000 1.300 67 F CB 0.233 39.236 39.000 0.004 0.000 1.071 67 F HN -0.228 nan 8.300 nan 0.000 0.578 68 K N 0.000 120.473 120.400 0.122 0.000 0.000 68 K HA 0.000 4.315 4.320 -0.008 0.000 0.000 68 K CA 0.000 56.336 56.287 0.081 0.000 0.000 68 K CB 0.000 32.537 32.500 0.062 0.000 0.000 68 K HN 0.000 nan 8.250 nan 0.000 0.000