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 1rm1_1_B DATA FIRST_RESID 4 DATA SEQUENCE PGYYELYRRS TIGNSLVDAL DTLISDGRIE ASLAMRVLET FDKVVAETLK DATA SEQUENCE DNTQSKLTVK GNLDTYGFCD DVWTFIVKNC QVTVEXXXXX XXXXXXXXXX DATA SEQUENCE XVISVDKLRI VACNSKK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.249 177.300 -0.085 0.000 1.155 4 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 4 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 5 G N -0.086 108.637 108.800 -0.128 0.000 3.022 5 G HA2 0.685 4.645 3.960 0.000 0.000 0.284 5 G HA3 0.685 4.645 3.960 0.000 0.000 0.284 5 G C -1.582 173.140 174.900 -0.296 0.000 1.375 5 G CA -0.617 44.431 45.100 -0.086 0.000 0.902 5 G HN 0.007 nan 8.290 nan 0.000 0.538 6 Y N -1.195 119.039 120.300 -0.109 0.000 2.534 6 Y HA 0.568 5.118 4.550 0.000 0.000 0.329 6 Y C -0.098 175.731 175.900 -0.118 0.000 1.154 6 Y CA -0.927 57.068 58.100 -0.175 0.000 1.192 6 Y CB 0.765 39.188 38.460 -0.062 0.000 1.275 6 Y HN 0.401 nan 8.280 nan 0.000 0.491 7 Y N 0.481 120.911 120.300 0.216 0.000 2.550 7 Y HA 0.034 4.584 4.550 0.000 0.000 0.343 7 Y C 1.061 177.053 175.900 0.154 0.000 1.245 7 Y CA -0.127 58.047 58.100 0.123 0.000 1.462 7 Y CB 0.359 38.850 38.460 0.052 0.000 1.340 7 Y HN 0.606 nan 8.280 nan 0.000 0.604 8 E N 1.603 121.966 120.200 0.271 0.000 2.498 8 E HA 0.063 4.413 4.350 0.000 0.000 0.203 8 E C 1.752 178.444 176.600 0.154 0.000 1.013 8 E CA 0.106 56.636 56.400 0.218 0.000 0.927 8 E CB 0.027 29.823 29.700 0.160 0.000 1.012 8 E HN 0.738 nan 8.360 nan 0.000 0.482 9 L N -1.482 119.760 121.223 0.031 0.000 2.127 9 L HA -0.166 4.175 4.340 0.000 0.000 0.211 9 L C 1.824 178.676 176.870 -0.030 0.000 1.089 9 L CA 1.511 56.297 54.840 -0.090 0.000 0.757 9 L CB -0.833 41.065 42.059 -0.269 0.000 0.899 9 L HN 0.051 nan 8.230 nan 0.000 0.434 10 Y N 0.644 121.053 120.300 0.182 0.000 2.569 10 Y HA -0.034 4.516 4.550 0.000 0.000 0.293 10 Y C 2.569 178.692 175.900 0.372 0.000 1.144 10 Y CA 0.507 58.745 58.100 0.230 0.000 1.321 10 Y CB -0.314 38.240 38.460 0.157 0.000 0.982 10 Y HN 0.174 nan 8.280 nan 0.000 0.558 11 R N 0.095 120.858 120.500 0.439 0.000 2.235 11 R HA -0.040 4.300 4.340 0.000 0.000 0.213 11 R C 1.585 177.950 176.300 0.109 0.000 1.059 11 R CA 0.645 56.889 56.100 0.240 0.000 0.997 11 R CB -0.124 30.265 30.300 0.148 0.000 0.884 11 R HN 0.367 nan 8.270 nan 0.000 0.462 12 R N 0.619 121.195 120.500 0.127 0.000 2.310 12 R HA 0.049 4.389 4.340 0.000 0.000 0.202 12 R C 0.811 177.166 176.300 0.092 0.000 0.933 12 R CA 0.191 56.336 56.100 0.074 0.000 1.054 12 R CB 0.322 30.650 30.300 0.047 0.000 0.985 12 R HN 0.103 nan 8.270 nan 0.000 0.489 13 S N -0.744 115.050 115.700 0.158 0.000 2.634 13 S HA 0.098 4.568 4.470 0.000 0.000 0.261 13 S C 1.242 175.909 174.600 0.112 0.000 1.271 13 S CA -0.565 57.733 58.200 0.163 0.000 0.985 13 S CB 1.405 64.762 63.200 0.262 0.000 0.968 13 S HN -0.040 nan 8.310 nan 0.000 0.568 14 T N 1.132 115.744 114.554 0.097 0.000 2.684 14 T HA -0.118 4.232 4.350 0.000 0.000 0.267 14 T C 1.631 176.364 174.700 0.055 0.000 1.036 14 T CA 1.626 63.764 62.100 0.063 0.000 1.148 14 T CB -0.579 68.323 68.868 0.056 0.000 0.863 14 T HN 0.620 nan 8.240 nan 0.000 0.436 15 I N 0.729 121.357 120.570 0.096 0.000 2.439 15 I HA -0.023 4.147 4.170 0.000 0.000 0.251 15 I C 2.455 178.578 176.117 0.009 0.000 1.139 15 I CA 1.189 62.546 61.300 0.095 0.000 1.438 15 I CB -0.373 37.733 38.000 0.177 0.000 1.085 15 I HN 0.318 nan 8.210 nan 0.000 0.427 16 G N 0.433 109.248 108.800 0.024 0.000 2.403 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 16 G C 1.498 176.224 174.900 -0.289 0.000 1.154 16 G CA 0.426 45.287 45.100 -0.399 0.000 0.784 16 G HN 0.350 nan 8.290 nan 0.000 0.538 17 N N 0.567 119.206 118.700 -0.101 0.000 2.270 17 N HA -0.064 4.676 4.740 0.000 0.000 0.181 17 N C 2.281 177.740 175.510 -0.084 0.000 1.016 17 N CA 1.026 54.031 53.050 -0.075 0.000 0.870 17 N CB 0.053 38.528 38.487 -0.021 0.000 0.979 17 N HN 0.164 nan 8.380 nan 0.000 0.431 18 S N 1.245 116.900 115.700 -0.075 0.000 2.383 18 S HA 0.003 4.473 4.470 0.000 0.000 0.227 18 S C 1.902 176.449 174.600 -0.089 0.000 1.026 18 S CA 0.213 58.377 58.200 -0.060 0.000 0.981 18 S CB -0.057 63.124 63.200 -0.032 0.000 0.818 18 S HN 0.339 nan 8.310 nan 0.000 0.472 19 L N 1.563 122.691 121.223 -0.158 0.000 2.056 19 L HA -0.070 4.270 4.340 0.000 0.000 0.207 19 L C 2.084 178.861 176.870 -0.156 0.000 1.078 19 L CA 1.341 56.070 54.840 -0.185 0.000 0.749 19 L CB -0.466 41.374 42.059 -0.365 0.000 0.901 19 L HN 0.198 nan 8.230 nan 0.000 0.433 20 V N 0.220 120.032 119.914 -0.170 0.000 2.407 20 V HA -0.293 3.827 4.120 0.000 0.000 0.248 20 V C 2.196 178.247 176.094 -0.072 0.000 1.055 20 V CA 1.950 64.181 62.300 -0.115 0.000 1.049 20 V CB -0.581 31.181 31.823 -0.101 0.000 0.662 20 V HN 0.461 nan 8.190 nan 0.000 0.455 21 D N 0.506 120.867 120.400 -0.065 0.000 2.084 21 D HA -0.130 4.510 4.640 0.000 0.000 0.194 21 D C 2.266 178.544 176.300 -0.037 0.000 0.990 21 D CA 1.788 55.762 54.000 -0.042 0.000 0.826 21 D CB -0.489 40.290 40.800 -0.035 0.000 0.971 21 D HN 0.407 nan 8.370 nan 0.000 0.453 22 A N 0.593 123.388 122.820 -0.042 0.000 1.908 22 A HA -0.168 4.152 4.320 0.000 0.000 0.218 22 A C 2.116 179.682 177.584 -0.031 0.000 1.181 22 A CA 1.069 53.087 52.037 -0.033 0.000 0.627 22 A CB -0.706 18.274 19.000 -0.033 0.000 0.818 22 A HN 0.172 nan 8.150 nan 0.000 0.445 23 L N 0.172 121.370 121.223 -0.041 0.000 2.083 23 L HA -0.147 4.193 4.340 0.000 0.000 0.209 23 L C 1.763 178.618 176.870 -0.026 0.000 1.083 23 L CA 1.921 56.741 54.840 -0.034 0.000 0.752 23 L CB -0.916 41.115 42.059 -0.046 0.000 0.899 23 L HN 0.379 nan 8.230 nan 0.000 0.433 24 D N -1.528 118.856 120.400 -0.028 0.000 2.183 24 D HA -0.131 4.509 4.640 0.000 0.000 0.203 24 D C 2.121 178.411 176.300 -0.016 0.000 0.969 24 D CA 1.654 55.642 54.000 -0.021 0.000 0.842 24 D CB 0.069 40.856 40.800 -0.022 0.000 0.957 24 D HN 0.444 nan 8.370 nan 0.000 0.484 25 T N -0.773 113.771 114.554 -0.016 0.000 2.821 25 T HA -0.058 4.292 4.350 0.000 0.000 0.267 25 T C 2.283 176.976 174.700 -0.010 0.000 1.046 25 T CA 0.536 62.629 62.100 -0.013 0.000 1.139 25 T CB -0.470 68.390 68.868 -0.012 0.000 0.871 25 T HN 0.098 nan 8.240 nan 0.000 0.454 26 L N -0.062 121.154 121.223 -0.011 0.000 2.156 26 L HA 0.140 4.480 4.340 0.000 0.000 0.208 26 L C 2.726 179.591 176.870 -0.008 0.000 1.095 26 L CA 0.959 55.793 54.840 -0.009 0.000 0.770 26 L CB -0.511 41.542 42.059 -0.009 0.000 0.914 26 L HN 0.290 nan 8.230 nan 0.000 0.439 27 I N -0.160 120.405 120.570 -0.009 0.000 2.233 27 I HA -0.253 3.917 4.170 0.000 0.000 0.243 27 I C 2.806 178.919 176.117 -0.006 0.000 1.093 27 I CA 1.533 62.829 61.300 -0.007 0.000 1.380 27 I CB -0.244 37.751 38.000 -0.008 0.000 1.067 27 I HN 0.313 nan 8.210 nan 0.000 0.413 28 S N -0.019 115.676 115.700 -0.007 0.000 2.423 28 S HA -0.180 4.290 4.470 0.000 0.000 0.231 28 S C 1.383 175.980 174.600 -0.005 0.000 1.014 28 S CA 1.394 59.590 58.200 -0.006 0.000 0.965 28 S CB -0.404 62.792 63.200 -0.007 0.000 0.785 28 S HN 0.351 nan 8.310 nan 0.000 0.495 29 D N 1.259 121.656 120.400 -0.005 0.000 2.355 29 D HA 0.286 4.926 4.640 0.000 0.000 0.218 29 D C 1.381 177.679 176.300 -0.004 0.000 1.004 29 D CA 0.928 54.926 54.000 -0.004 0.000 0.880 29 D CB -0.218 40.579 40.800 -0.005 0.000 0.911 29 D HN 0.593 nan 8.370 nan 0.000 0.528 30 G N 0.865 109.662 108.800 -0.004 0.000 2.176 30 G HA2 -0.384 3.576 3.960 0.000 0.000 0.252 30 G HA3 -0.384 3.576 3.960 0.000 0.000 0.252 30 G C 1.143 176.042 174.900 -0.003 0.000 1.024 30 G CA 0.170 45.268 45.100 -0.003 0.000 0.755 30 G HN 0.327 nan 8.290 nan 0.000 0.507 31 R N -0.519 119.979 120.500 -0.003 0.000 2.246 31 R HA 0.368 4.708 4.340 0.000 0.000 0.199 31 R C 1.445 177.744 176.300 -0.002 0.000 0.984 31 R CA 1.395 57.493 56.100 -0.003 0.000 1.015 31 R CB 0.076 30.374 30.300 -0.003 0.000 0.930 31 R HN 0.803 nan 8.270 nan 0.000 0.475 32 I N -3.424 117.145 120.570 -0.003 0.000 3.093 32 I HA 0.413 4.583 4.170 0.000 0.000 0.308 32 I C -1.056 175.060 176.117 -0.002 0.000 1.303 32 I CA -1.257 60.042 61.300 -0.002 0.000 0.975 32 I CB 2.198 40.196 38.000 -0.002 0.000 1.286 32 I HN -0.323 nan 8.210 nan 0.000 0.459 33 E N 1.542 121.742 120.200 -0.000 0.000 2.283 33 E HA 0.413 4.763 4.350 0.000 0.000 0.271 33 E C 0.741 177.341 176.600 -0.000 0.000 1.031 33 E CA -0.158 56.242 56.400 -0.000 0.000 0.868 33 E CB 1.977 31.678 29.700 0.001 0.000 1.094 33 E HN 0.778 nan 8.360 nan 0.000 0.401 34 A N 2.055 124.875 122.820 -0.000 0.000 1.940 34 A HA -0.224 4.096 4.320 0.000 0.000 0.219 34 A C 2.099 179.685 177.584 0.002 0.000 1.176 34 A CA 2.308 54.344 52.037 -0.001 0.000 0.631 34 A CB -0.640 18.360 19.000 -0.001 0.000 0.814 34 A HN 0.620 nan 8.150 nan 0.000 0.446 35 S N -0.227 115.475 115.700 0.004 0.000 2.370 35 S HA -0.177 4.293 4.470 0.000 0.000 0.226 35 S C 1.816 176.421 174.600 0.009 0.000 1.033 35 S CA 1.500 59.704 58.200 0.007 0.000 1.011 35 S CB -0.650 62.554 63.200 0.007 0.000 0.852 35 S HN 0.463 nan 8.310 nan 0.000 0.457 36 L N 2.190 123.417 121.223 0.007 0.000 2.093 36 L HA 0.224 4.564 4.340 0.000 0.000 0.208 36 L C 2.641 179.516 176.870 0.008 0.000 1.085 36 L CA 1.469 56.314 54.840 0.008 0.000 0.755 36 L CB -1.409 40.653 42.059 0.005 0.000 0.904 36 L HN 0.356 nan 8.230 nan 0.000 0.435 37 A N -0.956 121.866 122.820 0.003 0.000 1.877 37 A HA -0.209 4.111 4.320 0.000 0.000 0.216 37 A C 2.257 179.844 177.584 0.005 0.000 1.186 37 A CA 1.997 54.033 52.037 -0.001 0.000 0.620 37 A CB -0.556 18.439 19.000 -0.008 0.000 0.822 37 A HN 0.439 nan 8.150 nan 0.000 0.443 38 M N -1.002 118.604 119.600 0.010 0.000 2.159 38 M HA -0.075 4.405 4.480 0.000 0.000 0.263 38 M C 2.197 178.516 176.300 0.032 0.000 1.063 38 M CA 1.268 56.580 55.300 0.020 0.000 1.110 38 M CB -0.993 31.618 32.600 0.019 0.000 1.374 38 M HN 0.369 nan 8.290 nan 0.000 0.411 39 R N -0.058 120.459 120.500 0.028 0.000 2.115 39 R HA -0.064 4.276 4.340 0.000 0.000 0.230 39 R C 1.972 178.297 176.300 0.041 0.000 1.111 39 R CA 1.037 57.156 56.100 0.033 0.000 0.976 39 R CB -0.605 29.709 30.300 0.024 0.000 0.870 39 R HN 0.262 nan 8.270 nan 0.000 0.445 40 V N 1.086 121.021 119.914 0.036 0.000 2.358 40 V HA -0.220 3.900 4.120 0.000 0.000 0.246 40 V C 2.329 178.474 176.094 0.085 0.000 1.047 40 V CA 1.043 63.371 62.300 0.046 0.000 1.035 40 V CB -0.411 31.426 31.823 0.023 0.000 0.658 40 V HN 0.156 nan 8.190 nan 0.000 0.452 41 L N 0.159 121.423 121.223 0.068 0.000 2.083 41 L HA -0.151 4.189 4.340 0.000 0.000 0.209 41 L C 2.427 179.413 176.870 0.194 0.000 1.083 41 L CA 1.780 56.684 54.840 0.106 0.000 0.752 41 L CB -1.010 41.077 42.059 0.048 0.000 0.899 41 L HN 0.446 nan 8.230 nan 0.000 0.433 42 E N -1.902 118.373 120.200 0.124 0.000 2.208 42 E HA -0.128 4.222 4.350 0.000 0.000 0.193 42 E C 1.897 178.539 176.600 0.070 0.000 0.988 42 E CA 1.319 57.786 56.400 0.112 0.000 0.828 42 E CB -0.096 29.655 29.700 0.085 0.000 0.763 42 E HN 0.427 nan 8.360 nan 0.000 0.478 43 T N 0.936 115.527 114.554 0.062 0.000 2.896 43 T HA -0.096 4.254 4.350 0.000 0.000 0.263 43 T C 1.423 176.110 174.700 -0.021 0.000 1.050 43 T CA 0.590 62.688 62.100 -0.003 0.000 1.140 43 T CB -0.273 68.605 68.868 0.016 0.000 0.877 43 T HN 0.181 nan 8.240 nan 0.000 0.457 44 F N 2.955 122.871 119.950 -0.056 0.000 2.095 44 F HA -0.192 4.335 4.527 0.000 0.000 0.298 44 F C 1.835 177.596 175.800 -0.065 0.000 1.104 44 F CA 1.492 59.462 58.000 -0.050 0.000 1.232 44 F CB -0.432 38.561 39.000 -0.010 0.000 0.987 44 F HN 0.050 nan 8.300 nan 0.000 0.475 45 D N 0.613 120.987 120.400 -0.044 0.000 2.133 45 D HA -0.249 4.391 4.640 0.000 0.000 0.195 45 D C 2.185 178.287 176.300 -0.331 0.000 0.997 45 D CA 1.744 55.690 54.000 -0.089 0.000 0.840 45 D CB -0.491 40.396 40.800 0.145 0.000 0.947 45 D HN 0.414 nan 8.370 nan 0.000 0.452 46 K N 0.808 120.874 120.400 -0.558 0.000 2.001 46 K HA -0.097 4.223 4.320 0.000 0.000 0.208 46 K C 2.096 178.319 176.600 -0.628 0.000 1.048 46 K CA 0.899 56.521 56.287 -1.108 0.000 0.932 46 K CB -0.081 31.772 32.500 -1.079 0.000 0.715 46 K HN -0.094 nan 8.250 nan 0.000 0.437 47 V N 1.209 120.853 119.914 -0.449 0.000 2.392 47 V HA -0.241 3.879 4.120 0.000 0.000 0.249 47 V C 2.362 178.221 176.094 -0.392 0.000 1.059 47 V CA 1.646 63.741 62.300 -0.342 0.000 1.051 47 V CB -0.265 31.411 31.823 -0.245 0.000 0.658 47 V HN 0.204 nan 8.190 nan 0.000 0.455 48 V N 0.326 119.887 119.914 -0.588 0.000 2.358 48 V HA -0.209 3.911 4.120 0.000 0.000 0.246 48 V C 2.712 178.490 176.094 -0.527 0.000 1.047 48 V CA 1.858 63.769 62.300 -0.650 0.000 1.035 48 V CB -1.215 30.024 31.823 -0.973 0.000 0.658 48 V HN 0.549 nan 8.190 nan 0.000 0.452 49 A N 0.022 122.602 122.820 -0.401 0.000 1.933 49 A HA -0.230 4.090 4.320 0.000 0.000 0.218 49 A C 2.186 179.706 177.584 -0.107 0.000 1.175 49 A CA 1.911 53.851 52.037 -0.161 0.000 0.628 49 A CB -0.385 18.670 19.000 0.091 0.000 0.814 49 A HN 0.670 nan 8.150 nan 0.000 0.444 50 E N -0.992 119.120 120.200 -0.146 0.000 2.112 50 E HA -0.074 4.276 4.350 0.000 0.000 0.190 50 E C 1.957 178.497 176.600 -0.099 0.000 0.979 50 E CA 1.320 57.666 56.400 -0.090 0.000 0.814 50 E CB -0.321 29.320 29.700 -0.098 0.000 0.762 50 E HN 0.566 nan 8.360 nan 0.000 0.460 51 T N 1.914 116.380 114.554 -0.148 0.000 2.821 51 T HA -0.058 4.292 4.350 0.000 0.000 0.267 51 T C 1.988 176.624 174.700 -0.107 0.000 1.046 51 T CA 0.707 62.734 62.100 -0.122 0.000 1.139 51 T CB -0.107 68.674 68.868 -0.145 0.000 0.871 51 T HN 0.061 nan 8.240 nan 0.000 0.454 52 L N 0.580 121.716 121.223 -0.145 0.000 2.217 52 L HA 0.028 4.368 4.340 0.000 0.000 0.211 52 L C 2.611 179.454 176.870 -0.044 0.000 1.107 52 L CA 1.054 55.832 54.840 -0.104 0.000 0.783 52 L CB -0.323 41.643 42.059 -0.156 0.000 0.919 52 L HN 0.194 nan 8.230 nan 0.000 0.442 53 K N -0.301 120.077 120.400 -0.036 0.000 2.137 53 K HA -0.106 4.214 4.320 0.000 0.000 0.202 53 K C 1.033 177.630 176.600 -0.005 0.000 1.052 53 K CA 1.186 57.473 56.287 -0.001 0.000 0.961 53 K CB 0.291 32.800 32.500 0.016 0.000 0.741 53 K HN 0.219 nan 8.250 nan 0.000 0.452 54 D N -0.172 120.217 120.400 -0.019 0.000 2.389 54 D HA 0.022 4.662 4.640 0.000 0.000 0.206 54 D C -0.037 176.253 176.300 -0.017 0.000 1.055 54 D CA 0.395 54.386 54.000 -0.015 0.000 0.856 54 D CB 0.450 41.240 40.800 -0.017 0.000 0.957 54 D HN 0.210 nan 8.370 nan 0.000 0.509 55 N N -0.548 118.137 118.700 -0.024 0.000 2.365 55 N HA 0.060 4.800 4.740 0.000 0.000 0.257 55 N C -0.736 174.764 175.510 -0.017 0.000 1.287 55 N CA -0.041 52.997 53.050 -0.021 0.000 0.882 55 N CB 1.588 40.059 38.487 -0.028 0.000 1.250 55 N HN -0.196 nan 8.380 nan 0.000 0.507 56 T N -0.398 114.149 114.554 -0.012 0.000 2.829 56 T HA 0.322 4.672 4.350 0.000 0.000 0.280 56 T C 0.244 174.944 174.700 0.001 0.000 0.999 56 T CA -0.069 62.027 62.100 -0.005 0.000 0.983 56 T CB 1.789 70.655 68.868 -0.004 0.000 0.968 56 T HN -0.004 nan 8.240 nan 0.000 0.446 57 Q N 2.039 121.841 119.800 0.003 0.000 2.459 57 Q HA 0.412 4.752 4.340 0.000 0.000 0.260 57 Q C 0.641 176.645 176.000 0.006 0.000 0.828 57 Q CA 0.158 55.964 55.803 0.004 0.000 0.987 57 Q CB 0.564 29.304 28.738 0.002 0.000 1.216 57 Q HN 0.661 nan 8.270 nan 0.000 0.558 58 S N 1.227 116.932 115.700 0.008 0.000 2.560 58 S HA 0.130 4.600 4.470 0.000 0.000 0.276 58 S C -0.536 174.070 174.600 0.011 0.000 1.350 58 S CA 0.422 58.627 58.200 0.009 0.000 1.024 58 S CB 0.288 63.495 63.200 0.011 0.000 0.864 58 S HN 0.160 nan 8.310 nan 0.000 0.536 59 K N 1.582 121.987 120.400 0.009 0.000 2.687 59 K HA 0.312 4.632 4.320 0.000 0.000 0.249 59 K C -1.183 175.421 176.600 0.006 0.000 0.994 59 K CA -0.472 55.820 56.287 0.009 0.000 0.913 59 K CB 0.941 33.444 32.500 0.005 0.000 1.202 59 K HN 0.398 nan 8.250 nan 0.000 0.460 60 L N -0.367 120.862 121.223 0.009 0.000 2.376 60 L HA 0.774 5.114 4.340 0.000 0.000 0.267 60 L C 0.000 176.870 176.870 -0.001 0.000 1.035 60 L CA -0.326 54.517 54.840 0.006 0.000 0.800 60 L CB 1.389 43.456 42.059 0.012 0.000 1.290 60 L HN 0.548 nan 8.230 nan 0.000 0.462 61 T N -1.549 113.002 114.554 -0.005 0.000 2.916 61 T HA 0.797 5.147 4.350 0.000 0.000 0.305 61 T C -0.967 173.723 174.700 -0.017 0.000 1.119 61 T CA -0.662 61.428 62.100 -0.016 0.000 1.008 61 T CB 1.414 70.270 68.868 -0.021 0.000 1.129 61 T HN 0.622 nan 8.240 nan 0.000 0.480 62 V N 2.798 122.695 119.914 -0.029 0.000 2.540 62 V HA 0.636 4.756 4.120 0.000 0.000 0.302 62 V C -0.334 175.734 176.094 -0.045 0.000 1.035 62 V CA -0.824 61.459 62.300 -0.029 0.000 0.873 62 V CB 1.698 33.505 31.823 -0.027 0.000 0.992 62 V HN 0.917 nan 8.190 nan 0.000 0.428 63 K N 2.962 123.341 120.400 -0.034 0.000 2.471 63 K HA 0.818 5.138 4.320 0.000 0.000 0.252 63 K C -0.005 176.577 176.600 -0.029 0.000 0.938 63 K CA -0.461 55.803 56.287 -0.039 0.000 0.796 63 K CB 2.532 35.012 32.500 -0.033 0.000 1.161 63 K HN 0.987 nan 8.250 nan 0.000 0.425 64 G N 1.843 110.623 108.800 -0.034 0.000 2.348 64 G HA2 0.118 4.078 3.960 0.000 0.000 0.296 64 G HA3 0.118 4.078 3.960 0.000 0.000 0.296 64 G C -1.772 173.116 174.900 -0.019 0.000 1.258 64 G CA -0.914 44.175 45.100 -0.020 0.000 0.868 64 G HN 0.476 nan 8.290 nan 0.000 0.488 65 N N 0.516 119.214 118.700 -0.004 0.000 2.425 65 N HA 0.456 5.196 4.740 0.000 0.000 0.268 65 N C -0.197 175.326 175.510 0.021 0.000 0.991 65 N CA -0.504 52.549 53.050 0.006 0.000 0.931 65 N CB 2.212 40.707 38.487 0.014 0.000 1.130 65 N HN 0.417 nan 8.380 nan 0.000 0.493 66 L N 2.177 123.415 121.223 0.025 0.000 2.485 66 L HA 0.043 4.383 4.340 0.000 0.000 0.279 66 L C 0.579 177.513 176.870 0.108 0.000 1.124 66 L CA 0.246 55.128 54.840 0.069 0.000 0.888 66 L CB 0.487 42.587 42.059 0.069 0.000 1.217 66 L HN 0.690 nan 8.230 nan 0.000 0.464 67 D N 2.090 122.554 120.400 0.106 0.000 2.162 67 D HA -0.016 4.624 4.640 0.000 0.000 0.205 67 D C -0.146 176.212 176.300 0.097 0.000 0.964 67 D CA 0.926 54.978 54.000 0.087 0.000 0.847 67 D CB 0.547 41.386 40.800 0.064 0.000 0.988 67 D HN 0.507 nan 8.370 nan 0.000 0.480 68 T N -1.241 113.396 114.554 0.138 0.000 2.923 68 T HA 0.436 4.786 4.350 0.000 0.000 0.311 68 T C -1.429 173.427 174.700 0.259 0.000 1.183 68 T CA -0.728 61.430 62.100 0.097 0.000 1.020 68 T CB 1.494 70.378 68.868 0.027 0.000 1.165 68 T HN 0.127 nan 8.240 nan 0.000 0.482 69 Y N -0.873 119.564 120.300 0.229 0.000 2.609 69 Y HA 0.937 5.487 4.550 0.000 0.000 0.342 69 Y C -0.368 175.643 175.900 0.185 0.000 1.058 69 Y CA -1.469 56.831 58.100 0.334 0.000 1.055 69 Y CB 1.420 40.204 38.460 0.540 0.000 1.292 69 Y HN 0.959 nan 8.280 nan 0.000 0.476 70 G N 0.682 109.700 108.800 0.365 0.000 2.733 70 G HA2 0.479 4.439 3.960 0.000 0.000 0.297 70 G HA3 0.479 4.439 3.960 0.000 0.000 0.297 70 G C -2.767 172.118 174.900 -0.024 0.000 1.452 70 G CA -0.813 44.360 45.100 0.123 0.000 0.940 70 G HN 0.887 nan 8.290 nan 0.000 0.547 71 F N 1.832 121.563 119.950 -0.365 0.000 2.671 71 F HA 0.655 5.182 4.527 0.000 0.000 0.332 71 F C -0.791 174.732 175.800 -0.460 0.000 1.189 71 F CA -0.811 56.720 58.000 -0.781 0.000 0.988 71 F CB 1.367 39.470 39.000 -1.495 0.000 1.258 71 F HN 0.690 nan 8.300 nan 0.000 0.471 72 C N 5.963 124.643 119.300 -1.033 0.000 2.880 72 C HA 0.430 4.890 4.460 0.000 0.000 0.320 72 C C -0.748 173.784 174.990 -0.764 0.000 1.176 72 C CA -0.559 58.009 59.018 -0.751 0.000 1.390 72 C CB 1.254 28.765 27.740 -0.382 0.000 1.846 72 C HN 0.950 nan 8.230 nan 0.000 0.478 73 D N 2.710 122.764 120.400 -0.576 0.000 2.751 73 D HA -0.198 4.442 4.640 0.000 0.000 0.233 73 D C 0.296 176.343 176.300 -0.422 0.000 1.149 73 D CA 1.971 55.739 54.000 -0.386 0.000 0.682 73 D CB -0.977 39.669 40.800 -0.255 0.000 1.068 73 D HN 1.024 nan 8.370 nan 0.000 0.429 74 D N -1.872 118.131 120.400 -0.663 0.000 2.981 74 D HA -0.203 4.437 4.640 0.000 0.000 0.223 74 D C -0.987 175.121 176.300 -0.319 0.000 1.151 74 D CA 0.995 54.788 54.000 -0.344 0.000 0.827 74 D CB -0.529 40.237 40.800 -0.057 0.000 1.101 74 D HN 0.292 nan 8.370 nan 0.000 0.426 75 V N 0.611 120.152 119.914 -0.622 0.000 2.588 75 V HA 0.592 4.712 4.120 0.000 0.000 0.304 75 V C -0.121 175.735 176.094 -0.397 0.000 1.042 75 V CA -0.714 61.363 62.300 -0.371 0.000 0.877 75 V CB 1.661 33.291 31.823 -0.320 0.000 0.996 75 V HN 0.182 nan 8.190 nan 0.000 0.425 76 W N 2.327 123.565 121.300 -0.104 0.000 2.520 76 W HA 0.668 5.328 4.660 0.000 0.000 0.323 76 W C 0.084 176.311 176.519 -0.486 0.000 1.062 76 W CA -0.237 56.959 57.345 -0.249 0.000 1.215 76 W CB 2.140 31.466 29.460 -0.224 0.000 1.340 76 W HN 0.419 nan 8.180 nan 0.000 0.516 77 T N 4.034 118.373 114.554 -0.357 0.000 2.848 77 T HA 0.589 4.939 4.350 0.000 0.000 0.285 77 T C -1.337 173.144 174.700 -0.365 0.000 0.995 77 T CA -0.565 61.368 62.100 -0.279 0.000 0.970 77 T CB 0.764 69.556 68.868 -0.125 0.000 0.976 77 T HN -0.009 nan 8.240 nan 0.000 0.441 78 F N 1.843 121.902 119.950 0.182 0.000 2.556 78 F HA 0.611 5.138 4.527 0.000 0.000 0.314 78 F C -0.209 175.650 175.800 0.098 0.000 1.106 78 F CA -1.375 56.721 58.000 0.160 0.000 0.911 78 F CB 1.457 40.533 39.000 0.126 0.000 1.190 78 F HN 0.360 nan 8.300 nan 0.000 0.448 79 I N 3.952 124.693 120.570 0.285 0.000 2.390 79 I HA 0.370 4.540 4.170 0.000 0.000 0.283 79 I C -1.014 175.186 176.117 0.139 0.000 1.016 79 I CA -0.769 60.629 61.300 0.164 0.000 1.151 79 I CB 1.369 39.434 38.000 0.108 0.000 1.293 79 I HN 0.213 nan 8.210 nan 0.000 0.458 80 V N 7.212 127.190 119.914 0.107 0.000 2.370 80 V HA 0.351 4.471 4.120 0.000 0.000 0.279 80 V C 0.211 176.333 176.094 0.047 0.000 1.029 80 V CA -0.631 61.707 62.300 0.063 0.000 0.870 80 V CB 1.408 33.252 31.823 0.035 0.000 0.984 80 V HN 0.615 nan 8.190 nan 0.000 0.451 81 K N 3.266 123.689 120.400 0.038 0.000 2.208 81 K HA 0.448 4.768 4.320 0.000 0.000 0.247 81 K C -0.044 176.567 176.600 0.019 0.000 0.953 81 K CA -0.853 55.452 56.287 0.029 0.000 0.837 81 K CB 1.021 33.539 32.500 0.030 0.000 1.131 81 K HN 0.688 nan 8.250 nan 0.000 0.431 82 N N 0.896 119.606 118.700 0.016 0.000 2.669 82 N HA -0.176 4.564 4.740 0.000 0.000 0.266 82 N C -0.382 175.132 175.510 0.006 0.000 1.024 82 N CA 0.902 53.958 53.050 0.011 0.000 0.766 82 N CB -1.511 36.981 38.487 0.009 0.000 0.898 82 N HN 0.687 nan 8.380 nan 0.000 0.548 83 C N -0.997 118.307 119.300 0.007 0.000 2.771 83 C HA 0.651 5.111 4.460 0.000 0.000 0.333 83 C C -0.008 174.983 174.990 0.001 0.000 1.267 83 C CA -1.060 57.958 59.018 0.001 0.000 1.721 83 C CB 2.448 30.188 27.740 -0.000 0.000 2.222 83 C HN 0.315 nan 8.230 nan 0.000 0.485 84 Q N 1.333 121.131 119.800 -0.004 0.000 2.368 84 Q HA 0.516 4.856 4.340 0.000 0.000 0.263 84 Q C -0.982 175.016 176.000 -0.004 0.000 1.009 84 Q CA -0.160 55.641 55.803 -0.003 0.000 0.818 84 Q CB 1.849 30.584 28.738 -0.006 0.000 1.239 84 Q HN 0.708 nan 8.270 nan 0.000 0.464 85 V N 2.834 122.749 119.914 0.001 0.000 2.370 85 V HA 0.421 4.541 4.120 0.000 0.000 0.279 85 V C 0.367 176.463 176.094 0.003 0.000 1.029 85 V CA -0.597 61.705 62.300 0.003 0.000 0.870 85 V CB 1.226 33.055 31.823 0.010 0.000 0.984 85 V HN 0.776 nan 8.190 nan 0.000 0.451 86 T N 2.540 117.094 114.554 0.000 0.000 2.779 86 T HA 0.788 5.138 4.350 0.000 0.000 0.280 86 T C -0.271 174.430 174.700 0.003 0.000 0.987 86 T CA -0.581 61.520 62.100 0.000 0.000 0.966 86 T CB 1.650 70.516 68.868 -0.003 0.000 0.933 86 T HN 0.247 nan 8.240 nan 0.000 0.442 87 V N 2.111 122.028 119.914 0.005 0.000 3.438 87 V HA 0.692 4.812 4.120 0.000 0.000 0.298 87 V C 0.353 176.450 176.094 0.005 0.000 1.148 87 V CA -0.852 61.452 62.300 0.007 0.000 0.994 87 V CB 0.640 32.469 31.823 0.010 0.000 1.236 87 V HN 1.200 nan 8.190 nan 0.000 0.455 106 I N 2.533 123.106 120.570 0.005 0.000 2.465 106 I HA 0.561 4.732 4.170 0.000 0.000 0.291 106 I C 0.134 176.255 176.117 0.007 0.000 1.014 106 I CA -0.429 60.875 61.300 0.007 0.000 1.093 106 I CB 2.404 40.410 38.000 0.010 0.000 1.267 106 I HN 0.524 nan 8.210 nan 0.000 0.431 107 S N 4.813 120.517 115.700 0.007 0.000 2.452 107 S HA 0.576 5.046 4.470 0.000 0.000 0.284 107 S C -0.346 174.260 174.600 0.010 0.000 1.171 107 S CA -0.568 57.636 58.200 0.007 0.000 1.064 107 S CB 1.175 64.379 63.200 0.006 0.000 0.967 107 S HN 0.319 nan 8.310 nan 0.000 0.484 108 V N 4.038 123.959 119.914 0.011 0.000 2.525 108 V HA 0.221 4.341 4.120 0.000 0.000 0.299 108 V C 0.836 176.939 176.094 0.015 0.000 1.034 108 V CA -0.888 61.421 62.300 0.014 0.000 0.863 108 V CB 1.875 33.708 31.823 0.018 0.000 0.999 108 V HN 0.949 nan 8.190 nan 0.000 0.423 109 D N 3.170 123.579 120.400 0.016 0.000 2.144 109 D HA -0.142 4.498 4.640 0.000 0.000 0.199 109 D C 0.544 176.856 176.300 0.020 0.000 0.984 109 D CA 1.072 55.081 54.000 0.016 0.000 0.834 109 D CB 0.947 41.755 40.800 0.015 0.000 0.955 109 D HN 0.557 nan 8.370 nan 0.000 0.465 110 K N -0.789 119.625 120.400 0.024 0.000 2.557 110 K HA 0.448 4.768 4.320 0.000 0.000 0.261 110 K C -2.184 174.437 176.600 0.036 0.000 0.932 110 K CA -0.822 55.483 56.287 0.031 0.000 0.829 110 K CB 2.262 34.780 32.500 0.029 0.000 1.358 110 K HN 0.031 nan 8.250 nan 0.000 0.430 111 L N 4.323 125.574 121.223 0.047 0.000 2.528 111 L HA 0.452 4.792 4.340 0.000 0.000 0.267 111 L C -1.439 175.477 176.870 0.076 0.000 0.961 111 L CA -0.532 54.340 54.840 0.055 0.000 0.866 111 L CB 1.799 43.887 42.059 0.049 0.000 1.248 111 L HN 0.829 nan 8.230 nan 0.000 0.404 112 R N 5.543 126.087 120.500 0.073 0.000 2.254 112 R HA 0.626 4.966 4.340 0.000 0.000 0.318 112 R C -1.150 175.211 176.300 0.102 0.000 1.031 112 R CA -0.409 55.744 56.100 0.087 0.000 0.905 112 R CB 0.924 31.260 30.300 0.059 0.000 1.050 112 R HN 0.642 nan 8.270 nan 0.000 0.456 113 I N 5.205 125.866 120.570 0.152 0.000 2.389 113 I HA 0.277 4.447 4.170 0.000 0.000 0.288 113 I C -0.782 175.414 176.117 0.133 0.000 0.999 113 I CA -1.067 60.337 61.300 0.173 0.000 1.129 113 I CB 2.072 40.245 38.000 0.288 0.000 1.288 113 I HN 0.295 nan 8.210 nan 0.000 0.444 114 V N 5.513 125.466 119.914 0.065 0.000 2.407 114 V HA 0.769 4.889 4.120 0.000 0.000 0.291 114 V C 0.032 176.118 176.094 -0.014 0.000 1.018 114 V CA -0.397 61.902 62.300 -0.003 0.000 0.842 114 V CB 1.485 33.282 31.823 -0.043 0.000 0.996 114 V HN 0.843 nan 8.190 nan 0.000 0.426 115 A N 3.828 126.653 122.820 0.008 0.000 2.435 115 A HA 0.837 5.157 4.320 0.000 0.000 0.304 115 A C -0.610 176.934 177.584 -0.067 0.000 1.064 115 A CA -0.405 51.632 52.037 0.000 0.000 0.727 115 A CB 1.603 20.681 19.000 0.130 0.000 1.284 115 A HN 0.784 nan 8.150 nan 0.000 0.415 116 C N 0.275 119.443 119.300 -0.220 0.000 2.401 116 C HA 0.492 4.952 4.460 0.000 0.000 0.356 116 C C 0.874 175.755 174.990 -0.183 0.000 1.192 116 C CA -0.614 58.144 59.018 -0.433 0.000 2.028 116 C CB 1.036 27.979 27.740 -1.328 0.000 2.344 116 C HN 1.004 nan 8.230 nan 0.000 0.525 117 N N 0.450 119.098 118.700 -0.087 0.000 2.492 117 N HA 0.035 4.775 4.740 0.000 0.000 0.262 117 N C 1.167 176.802 175.510 0.208 0.000 1.202 117 N CA 0.085 53.214 53.050 0.131 0.000 0.926 117 N CB 0.738 39.336 38.487 0.185 0.000 1.078 117 N HN 0.821 nan 8.380 nan 0.000 0.454 118 S N 2.266 118.073 115.700 0.180 0.000 2.522 118 S HA -0.085 4.385 4.470 0.000 0.000 0.227 118 S C 0.435 175.133 174.600 0.163 0.000 0.986 118 S CA 0.408 58.718 58.200 0.183 0.000 0.929 118 S CB -0.143 63.136 63.200 0.131 0.000 0.769 118 S HN 0.667 nan 8.310 nan 0.000 0.529 119 K N 0.755 121.246 120.400 0.153 0.000 2.185 119 K HA 0.528 4.848 4.320 0.000 0.000 0.240 119 K C -0.437 176.233 176.600 0.116 0.000 0.983 119 K CA -1.122 55.231 56.287 0.111 0.000 0.873 119 K CB 1.498 34.051 32.500 0.089 0.000 1.118 119 K HN 0.006 nan 8.250 nan 0.000 0.441 120 K N 0.000 120.437 120.400 0.062 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.309 56.287 0.036 0.000 0.838 120 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543