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 2r41_1_D DATA FIRST_RESID 2 DATA SEQUENCE FERFDSDRSR YASLGVVSSL PSGLIDSIWL IIDLNLKGVI PLNDLLHFDL DATA SEQUENCE LNNNGKVTVH FSQENSSVEX AIDLPFSYST AYPSRIFAFD DGHRETILLP DATA SEQUENCE AEXL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.004 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 2 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 3 E N 3.805 123.456 120.200 -0.915 0.000 2.321 3 E HA 0.440 4.790 4.350 0.000 0.000 0.281 3 E C -1.514 174.637 176.600 -0.748 0.000 0.910 3 E CA -1.235 54.855 56.400 -0.517 0.000 0.770 3 E CB 1.805 31.372 29.700 -0.222 0.000 1.225 3 E HN 0.697 nan 8.360 nan 0.000 0.417 4 R N 2.292 122.658 120.500 -0.223 0.000 2.537 4 R HA 0.030 4.370 4.340 0.000 0.000 0.281 4 R C -0.567 175.756 176.300 0.039 0.000 0.988 4 R CA 0.695 56.768 56.100 -0.045 0.000 1.077 4 R CB -0.431 30.000 30.300 0.219 0.000 0.932 4 R HN 0.684 nan 8.270 nan 0.000 0.409 5 F N 0.841 120.754 119.950 -0.061 0.000 3.067 5 F HA -0.302 4.225 4.527 0.000 0.000 0.279 5 F C 0.497 176.247 175.800 -0.084 0.000 0.945 5 F CA 1.194 59.191 58.000 -0.005 0.000 0.948 5 F CB -1.506 37.566 39.000 0.121 0.000 0.898 5 F HN 0.614 nan 8.300 nan 0.000 0.746 6 D N 0.355 120.687 120.400 -0.114 0.000 2.506 6 D HA 0.041 4.681 4.640 0.000 0.000 0.234 6 D C 1.161 177.403 176.300 -0.097 0.000 1.143 6 D CA 0.979 54.898 54.000 -0.136 0.000 0.871 6 D CB 1.157 41.813 40.800 -0.241 0.000 1.190 6 D HN 0.207 nan 8.370 nan 0.000 0.459 7 S N 2.031 117.677 115.700 -0.090 0.000 2.436 7 S HA -0.093 4.377 4.470 0.000 0.000 0.228 7 S C 1.000 175.515 174.600 -0.143 0.000 1.014 7 S CA 0.360 58.487 58.200 -0.120 0.000 0.950 7 S CB 0.107 63.254 63.200 -0.089 0.000 0.784 7 S HN 0.525 nan 8.310 nan 0.000 0.504 8 D N 1.158 121.488 120.400 -0.116 0.000 2.347 8 D HA 0.088 4.728 4.640 0.000 0.000 0.215 8 D C 0.706 176.944 176.300 -0.103 0.000 0.976 8 D CA 0.435 54.373 54.000 -0.103 0.000 0.884 8 D CB 0.095 40.848 40.800 -0.078 0.000 0.915 8 D HN 0.303 nan 8.370 nan 0.000 0.526 9 R N 0.252 120.681 120.500 -0.118 0.000 2.500 9 R HA 0.397 4.737 4.340 0.000 0.000 0.275 9 R C 0.495 176.712 176.300 -0.138 0.000 1.051 9 R CA -0.384 55.659 56.100 -0.095 0.000 1.088 9 R CB 1.201 31.453 30.300 -0.080 0.000 1.063 9 R HN -0.032 nan 8.270 nan 0.000 0.511 10 S N 1.557 117.201 115.700 -0.093 0.000 2.610 10 S HA 0.438 4.908 4.470 0.000 0.000 0.273 10 S C -0.152 174.298 174.600 -0.249 0.000 1.274 10 S CA -0.838 57.240 58.200 -0.202 0.000 1.023 10 S CB 1.248 64.346 63.200 -0.171 0.000 0.962 10 S HN 0.501 nan 8.310 nan 0.000 0.523 11 R N 0.979 121.180 120.500 -0.498 0.000 2.599 11 R HA 0.579 4.919 4.340 0.000 0.000 0.295 11 R C -1.503 174.581 176.300 -0.359 0.000 0.963 11 R CA -0.545 55.297 56.100 -0.429 0.000 0.883 11 R CB 1.526 31.211 30.300 -1.026 0.000 1.171 11 R HN 0.755 nan 8.270 nan 0.000 0.450 12 Y N -0.213 120.200 120.300 0.189 0.000 2.605 12 Y HA 0.684 5.234 4.550 0.000 0.000 0.343 12 Y C -0.242 175.845 175.900 0.311 0.000 1.036 12 Y CA -1.218 57.001 58.100 0.198 0.000 1.065 12 Y CB 2.275 40.817 38.460 0.135 0.000 1.288 12 Y HN 0.608 nan 8.280 nan 0.000 0.481 13 A N 0.913 123.960 122.820 0.379 0.000 2.342 13 A HA 0.671 4.992 4.320 0.000 0.000 0.323 13 A C -0.289 177.410 177.584 0.191 0.000 1.125 13 A CA -0.660 51.527 52.037 0.249 0.000 0.785 13 A CB 0.583 19.680 19.000 0.163 0.000 1.221 13 A HN 0.749 nan 8.150 nan 0.000 0.463 14 S N 1.674 117.459 115.700 0.142 0.000 2.608 14 S HA 0.257 4.727 4.470 0.000 0.000 0.261 14 S C 1.218 175.859 174.600 0.069 0.000 1.314 14 S CA -0.015 58.246 58.200 0.102 0.000 0.992 14 S CB 0.281 63.530 63.200 0.081 0.000 0.935 14 S HN 1.257 nan 8.310 nan 0.000 0.564 15 L N 2.108 123.362 121.223 0.052 0.000 1.978 15 L HA -0.005 4.335 4.340 0.000 0.000 0.218 15 L C 2.496 179.378 176.870 0.020 0.000 1.075 15 L CA 2.723 57.584 54.840 0.035 0.000 0.767 15 L CB -1.708 40.367 42.059 0.027 0.000 0.890 15 L HN 0.981 nan 8.230 nan 0.000 0.434 16 G N -1.396 107.412 108.800 0.013 0.000 2.469 16 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 16 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 16 G C 1.549 176.441 174.900 -0.013 0.000 1.136 16 G CA 1.235 46.333 45.100 -0.002 0.000 0.759 16 G HN 0.391 nan 8.290 nan 0.000 0.562 17 V N -0.125 119.784 119.914 -0.009 0.000 2.283 17 V HA -0.086 4.034 4.120 0.000 0.000 0.243 17 V C 2.817 178.889 176.094 -0.037 0.000 1.039 17 V CA 1.289 63.569 62.300 -0.033 0.000 1.016 17 V CB -0.155 31.655 31.823 -0.022 0.000 0.650 17 V HN 0.218 nan 8.190 nan 0.000 0.449 18 V N -0.252 119.659 119.914 -0.004 0.000 2.867 18 V HA -0.165 3.955 4.120 0.000 0.000 0.260 18 V C 2.258 178.344 176.094 -0.013 0.000 1.099 18 V CA 2.149 64.448 62.300 -0.003 0.000 1.122 18 V CB 0.085 31.927 31.823 0.030 0.000 0.708 18 V HN 0.590 nan 8.190 nan 0.000 0.490 19 S N -0.615 115.079 115.700 -0.010 0.000 2.524 19 S HA 0.015 4.485 4.470 0.000 0.000 0.216 19 S C 1.652 176.249 174.600 -0.006 0.000 0.987 19 S CA 0.847 59.044 58.200 -0.005 0.000 0.909 19 S CB 0.341 63.542 63.200 0.001 0.000 0.781 19 S HN 0.838 nan 8.310 nan 0.000 0.521 20 S N -0.279 115.408 115.700 -0.021 0.000 2.679 20 S HA 0.425 4.895 4.470 0.000 0.000 0.258 20 S C 0.045 174.620 174.600 -0.043 0.000 1.068 20 S CA -0.474 57.727 58.200 0.002 0.000 1.115 20 S CB 0.147 63.354 63.200 0.011 0.000 1.078 20 S HN 0.194 nan 8.310 nan 0.000 0.603 21 L N 2.331 123.459 121.223 -0.158 0.000 2.346 21 L HA 0.631 4.971 4.340 0.000 0.000 0.274 21 L C -2.791 173.934 176.870 -0.241 0.000 1.007 21 L CA -2.510 52.122 54.840 -0.347 0.000 0.818 21 L CB 1.630 43.443 42.059 -0.411 0.000 1.284 21 L HN -0.073 nan 8.230 nan 0.000 0.424 22 P HA 0.146 nan 4.420 nan 0.000 0.270 22 P C 0.363 177.526 177.300 -0.229 0.000 1.223 22 P CA -0.206 62.775 63.100 -0.199 0.000 0.785 22 P CB 0.758 32.329 31.700 -0.216 0.000 0.923 23 S N 1.209 116.810 115.700 -0.165 0.000 2.387 23 S HA -0.155 4.316 4.470 0.000 0.000 0.230 23 S C 2.128 176.610 174.600 -0.196 0.000 1.035 23 S CA 1.865 59.983 58.200 -0.137 0.000 1.014 23 S CB -1.156 61.992 63.200 -0.086 0.000 0.836 23 S HN 0.784 nan 8.310 nan 0.000 0.466 24 G N 1.062 109.668 108.800 -0.323 0.000 2.442 24 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 24 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 24 G C 1.375 175.973 174.900 -0.504 0.000 1.141 24 G CA 0.654 45.476 45.100 -0.464 0.000 0.763 24 G HN 0.419 nan 8.290 nan 0.000 0.554 25 L N 0.232 121.123 121.223 -0.553 0.000 2.027 25 L HA 0.073 4.413 4.340 0.000 0.000 0.206 25 L C 2.863 179.585 176.870 -0.247 0.000 1.074 25 L CA 0.765 55.389 54.840 -0.359 0.000 0.745 25 L CB -0.205 41.606 42.059 -0.414 0.000 0.898 25 L HN 0.201 nan 8.230 nan 0.000 0.433 26 I N -0.407 120.021 120.570 -0.236 0.000 2.118 26 I HA -0.353 3.817 4.170 0.000 0.000 0.241 26 I C 2.070 178.118 176.117 -0.115 0.000 1.070 26 I CA 1.389 62.572 61.300 -0.196 0.000 1.327 26 I CB -0.719 37.221 38.000 -0.100 0.000 1.034 26 I HN 0.304 nan 8.210 nan 0.000 0.405 27 D N 1.007 121.405 120.400 -0.002 0.000 2.149 27 D HA -0.164 4.476 4.640 0.000 0.000 0.194 27 D C 2.374 178.715 176.300 0.068 0.000 1.001 27 D CA 1.556 55.623 54.000 0.111 0.000 0.849 27 D CB -0.309 40.527 40.800 0.061 0.000 0.939 27 D HN 0.228 nan 8.370 nan 0.000 0.449 28 S N 0.267 115.970 115.700 0.004 0.000 2.374 28 S HA -0.148 4.322 4.470 0.000 0.000 0.227 28 S C 1.983 176.503 174.600 -0.134 0.000 1.037 28 S CA 0.560 58.767 58.200 0.012 0.000 1.024 28 S CB -0.086 63.161 63.200 0.078 0.000 0.861 28 S HN 0.200 nan 8.310 nan 0.000 0.456 29 I N 0.477 120.852 120.570 -0.323 0.000 2.099 29 I HA -0.169 4.001 4.170 0.000 0.000 0.239 29 I C 2.146 177.988 176.117 -0.458 0.000 1.066 29 I CA 1.058 61.981 61.300 -0.629 0.000 1.324 29 I CB -1.802 35.649 38.000 -0.915 0.000 1.037 29 I HN 0.444 nan 8.210 nan 0.000 0.401 30 W N 0.695 121.882 121.300 -0.187 0.000 2.321 30 W HA -0.225 4.435 4.660 0.000 0.000 0.306 30 W C 2.514 178.971 176.519 -0.104 0.000 1.217 30 W CA 0.190 57.465 57.345 -0.116 0.000 1.257 30 W CB -0.726 28.695 29.460 -0.065 0.000 1.145 30 W HN 0.081 nan 8.180 nan 0.000 0.509 31 L N -0.492 120.812 121.223 0.136 0.000 2.217 31 L HA -0.132 4.209 4.340 0.000 0.000 0.211 31 L C 2.159 179.031 176.870 0.004 0.000 1.107 31 L CA 1.122 56.002 54.840 0.066 0.000 0.783 31 L CB -0.630 41.464 42.059 0.060 0.000 0.919 31 L HN 0.011 nan 8.230 nan 0.000 0.442 32 I N -0.574 119.965 120.570 -0.051 0.000 2.226 32 I HA -0.322 3.849 4.170 0.000 0.000 0.245 32 I C 2.250 178.321 176.117 -0.077 0.000 1.100 32 I CA 1.419 62.675 61.300 -0.073 0.000 1.374 32 I CB -0.147 37.788 38.000 -0.109 0.000 1.057 32 I HN 0.181 nan 8.210 nan 0.000 0.413 33 I N 0.430 120.956 120.570 -0.073 0.000 2.113 33 I HA -0.308 3.862 4.170 0.000 0.000 0.238 33 I C 2.098 178.197 176.117 -0.031 0.000 1.070 33 I CA 1.484 62.741 61.300 -0.072 0.000 1.332 33 I CB -0.590 37.378 38.000 -0.052 0.000 1.044 33 I HN 0.212 nan 8.210 nan 0.000 0.402 34 D N 0.600 121.015 120.400 0.025 0.000 2.144 34 D HA -0.125 4.515 4.640 0.000 0.000 0.199 34 D C 2.069 178.367 176.300 -0.003 0.000 0.984 34 D CA 1.302 55.315 54.000 0.022 0.000 0.834 34 D CB -0.029 40.793 40.800 0.036 0.000 0.955 34 D HN 0.175 nan 8.370 nan 0.000 0.465 35 L N 0.448 121.664 121.223 -0.011 0.000 2.249 35 L HA 0.070 4.411 4.340 0.000 0.000 0.207 35 L C 1.650 178.503 176.870 -0.030 0.000 1.090 35 L CA 1.112 55.942 54.840 -0.017 0.000 0.802 35 L CB -0.331 41.720 42.059 -0.012 0.000 0.947 35 L HN -0.084 nan 8.230 nan 0.000 0.453 36 N N -2.092 116.578 118.700 -0.049 0.000 2.397 36 N HA 0.102 4.842 4.740 0.000 0.000 0.190 36 N C 1.359 176.813 175.510 -0.094 0.000 1.099 36 N CA 0.336 53.348 53.050 -0.064 0.000 0.876 36 N CB 0.700 39.146 38.487 -0.068 0.000 1.143 36 N HN 0.039 nan 8.380 nan 0.000 0.468 37 L N 0.822 121.968 121.223 -0.129 0.000 2.379 37 L HA 0.262 4.602 4.340 0.000 0.000 0.190 37 L C 0.730 177.549 176.870 -0.086 0.000 1.111 37 L CA 0.596 55.331 54.840 -0.174 0.000 0.820 37 L CB -0.980 40.875 42.059 -0.341 0.000 1.046 37 L HN -0.091 nan 8.230 nan 0.000 0.485 38 K N 0.016 120.383 120.400 -0.055 0.000 2.511 38 K HA 0.249 4.570 4.320 0.000 0.000 0.280 38 K C 1.048 177.647 176.600 -0.002 0.000 1.008 38 K CA 1.143 57.428 56.287 -0.004 0.000 1.050 38 K CB -0.037 32.474 32.500 0.018 0.000 0.889 38 K HN 0.448 nan 8.250 nan 0.000 0.484 39 G N 1.665 110.472 108.800 0.012 0.000 2.225 39 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 39 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 39 G C 0.552 175.458 174.900 0.010 0.000 0.988 39 G CA 0.270 45.377 45.100 0.011 0.000 0.625 39 G HN 0.461 nan 8.290 nan 0.000 0.527 40 V N 0.680 120.597 119.914 0.005 0.000 2.908 40 V HA 0.455 4.575 4.120 0.000 0.000 0.240 40 V C 1.067 177.172 176.094 0.018 0.000 1.117 40 V CA 1.688 63.992 62.300 0.006 0.000 1.133 40 V CB 0.184 32.001 31.823 -0.009 0.000 0.857 40 V HN 0.743 nan 8.190 nan 0.000 0.478 41 I N -1.564 119.020 120.570 0.023 0.000 2.865 41 I HA 0.638 4.808 4.170 0.000 0.000 0.302 41 I C -2.866 173.292 176.117 0.067 0.000 1.140 41 I CA -2.453 58.877 61.300 0.050 0.000 1.021 41 I CB 2.052 40.095 38.000 0.071 0.000 1.233 41 I HN -0.092 nan 8.210 nan 0.000 0.427 42 P HA 0.318 nan 4.420 nan 0.000 0.271 42 P C -1.120 176.264 177.300 0.141 0.000 1.216 42 P CA -0.009 63.153 63.100 0.104 0.000 0.776 42 P CB 1.061 32.816 31.700 0.092 0.000 0.881 43 L N 2.573 123.905 121.223 0.182 0.000 2.334 43 L HA 0.399 4.739 4.340 0.000 0.000 0.273 43 L C 0.843 177.873 176.870 0.266 0.000 1.013 43 L CA -1.079 53.908 54.840 0.246 0.000 0.816 43 L CB 1.107 43.354 42.059 0.313 0.000 1.278 43 L HN 0.284 nan 8.230 nan 0.000 0.431 44 N N 0.865 119.727 118.700 0.270 0.000 2.381 44 N HA 0.015 4.755 4.740 0.000 0.000 0.254 44 N C 0.436 176.165 175.510 0.365 0.000 1.264 44 N CA -0.405 52.794 53.050 0.249 0.000 0.942 44 N CB 0.543 39.142 38.487 0.187 0.000 1.190 44 N HN 0.608 nan 8.380 nan 0.000 0.495 45 D N -0.571 119.993 120.400 0.273 0.000 2.218 45 D HA -0.095 4.545 4.640 0.000 0.000 0.204 45 D C 0.245 176.834 176.300 0.481 0.000 0.976 45 D CA 0.909 55.066 54.000 0.261 0.000 0.853 45 D CB -0.004 40.935 40.800 0.231 0.000 0.939 45 D HN 0.243 nan 8.370 nan 0.000 0.481 46 L N -0.264 121.189 121.223 0.384 0.000 2.362 46 L HA 0.486 4.826 4.340 0.000 0.000 0.275 46 L C -1.626 175.382 176.870 0.230 0.000 0.998 46 L CA -0.890 54.123 54.840 0.288 0.000 0.820 46 L CB 1.910 43.974 42.059 0.009 0.000 1.270 46 L HN -0.136 nan 8.230 nan 0.000 0.415 47 L N 4.510 125.863 121.223 0.217 0.000 2.410 47 L HA 0.490 4.831 4.340 0.000 0.000 0.270 47 L C -0.691 176.187 176.870 0.013 0.000 0.983 47 L CA -0.331 54.589 54.840 0.133 0.000 0.822 47 L CB 1.819 43.954 42.059 0.126 0.000 1.285 47 L HN 0.553 nan 8.230 nan 0.000 0.409 48 H N 4.179 123.032 119.070 -0.363 0.000 2.488 48 H HA 0.469 5.025 4.556 0.000 0.000 0.322 48 H C -1.245 173.790 175.328 -0.488 0.000 1.078 48 H CA -0.401 55.561 56.048 -0.143 0.000 1.260 48 H CB 1.171 30.892 29.762 -0.068 0.000 1.425 48 H HN 0.320 nan 8.280 nan 0.000 0.471 49 F N 1.566 121.675 119.950 0.266 0.000 2.493 49 F HA 0.174 4.701 4.527 0.000 0.000 0.329 49 F C 0.013 175.888 175.800 0.125 0.000 1.126 49 F CA -0.955 57.154 58.000 0.182 0.000 0.937 49 F CB 1.514 40.584 39.000 0.117 0.000 1.146 49 F HN 0.453 nan 8.300 nan 0.000 0.442 50 D N 2.859 123.437 120.400 0.297 0.000 2.177 50 D HA 0.474 5.114 4.640 0.000 0.000 0.247 50 D C -0.918 175.531 176.300 0.247 0.000 1.063 50 D CA -0.222 53.909 54.000 0.219 0.000 0.867 50 D CB 1.407 42.306 40.800 0.164 0.000 1.168 50 D HN 0.176 nan 8.370 nan 0.000 0.445 51 L N 3.202 124.548 121.223 0.204 0.000 2.270 51 L HA 0.362 4.702 4.340 0.000 0.000 0.286 51 L C -0.622 176.433 176.870 0.308 0.000 1.059 51 L CA -0.122 54.863 54.840 0.241 0.000 0.839 51 L CB 0.281 42.455 42.059 0.191 0.000 1.221 51 L HN 0.258 nan 8.230 nan 0.000 0.431 52 L N 2.307 123.706 121.223 0.294 0.000 2.334 52 L HA 0.549 4.889 4.340 0.000 0.000 0.270 52 L C 0.314 177.243 176.870 0.098 0.000 1.018 52 L CA -0.815 54.147 54.840 0.203 0.000 0.811 52 L CB 1.258 43.420 42.059 0.172 0.000 1.271 52 L HN 0.427 nan 8.230 nan 0.000 0.443 53 N N 1.723 120.280 118.700 -0.239 0.000 2.439 53 N HA 0.067 4.807 4.740 0.000 0.000 0.249 53 N C -0.937 174.436 175.510 -0.228 0.000 1.003 53 N CA -0.136 52.563 53.050 -0.586 0.000 0.942 53 N CB 0.436 38.203 38.487 -1.201 0.000 1.115 53 N HN 0.466 nan 8.380 nan 0.000 0.505 54 N N 3.413 122.058 118.700 -0.092 0.000 2.801 54 N HA 0.167 4.907 4.740 0.000 0.000 0.235 54 N C -0.930 174.557 175.510 -0.039 0.000 1.069 54 N CA -0.111 52.918 53.050 -0.035 0.000 0.946 54 N CB -0.890 37.608 38.487 0.018 0.000 1.212 54 N HN 0.598 nan 8.380 nan 0.000 0.509 55 N N 1.963 120.625 118.700 -0.064 0.000 2.738 55 N HA -0.210 4.530 4.740 0.000 0.000 0.249 55 N C 0.684 176.182 175.510 -0.019 0.000 1.047 55 N CA 0.977 54.003 53.050 -0.040 0.000 0.707 55 N CB -1.143 37.333 38.487 -0.018 0.000 0.937 55 N HN 0.782 nan 8.380 nan 0.000 0.545 56 G N -1.691 107.091 108.800 -0.031 0.000 2.175 56 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 56 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 56 G C -0.062 174.909 174.900 0.118 0.000 0.982 56 G CA 0.689 45.816 45.100 0.045 0.000 0.641 56 G HN 0.445 nan 8.290 nan 0.000 0.527 57 K N -0.059 120.399 120.400 0.096 0.000 2.395 57 K HA 0.658 4.979 4.320 0.000 0.000 0.247 57 K C -0.122 176.597 176.600 0.198 0.000 0.973 57 K CA -0.940 55.438 56.287 0.151 0.000 0.828 57 K CB 2.936 35.482 32.500 0.077 0.000 1.272 57 K HN 0.030 nan 8.250 nan 0.000 0.439 58 V N 1.777 121.852 119.914 0.268 0.000 2.555 58 V HA 0.136 4.256 4.120 0.000 0.000 0.286 58 V C 0.105 176.306 176.094 0.178 0.000 1.044 58 V CA 0.119 62.603 62.300 0.308 0.000 1.026 58 V CB 1.147 33.172 31.823 0.336 0.000 0.981 58 V HN 0.728 nan 8.190 nan 0.000 0.480 59 T N 4.282 118.940 114.554 0.174 0.000 2.829 59 T HA 0.529 4.879 4.350 0.000 0.000 0.280 59 T C -0.475 174.318 174.700 0.155 0.000 0.999 59 T CA -0.361 61.806 62.100 0.112 0.000 0.983 59 T CB 1.749 70.669 68.868 0.086 0.000 0.968 59 T HN 0.348 nan 8.240 nan 0.000 0.446 60 V N 3.765 123.736 119.914 0.094 0.000 2.370 60 V HA 0.318 4.438 4.120 0.000 0.000 0.283 60 V C -0.579 175.588 176.094 0.122 0.000 1.023 60 V CA -0.739 61.661 62.300 0.167 0.000 0.857 60 V CB 0.804 32.717 31.823 0.150 0.000 0.985 60 V HN 0.853 nan 8.190 nan 0.000 0.443 61 H N 4.672 123.867 119.070 0.209 0.000 2.641 61 H HA 0.390 4.946 4.556 0.000 0.000 0.295 61 H C -0.523 174.919 175.328 0.189 0.000 1.070 61 H CA -0.249 55.901 56.048 0.169 0.000 1.257 61 H CB 0.798 30.616 29.762 0.094 0.000 1.393 61 H HN 0.613 nan 8.280 nan 0.000 0.464 62 F N 3.789 123.817 119.950 0.129 0.000 2.396 62 F HA 0.506 5.033 4.527 0.000 0.000 0.343 62 F C -0.110 175.647 175.800 -0.072 0.000 1.104 62 F CA -0.312 57.665 58.000 -0.037 0.000 1.161 62 F CB 0.595 39.600 39.000 0.010 0.000 1.146 62 F HN 0.544 nan 8.300 nan 0.000 0.522 63 S N 4.680 119.640 115.700 -1.233 0.000 2.688 63 S HA 0.713 5.183 4.470 0.000 0.000 0.275 63 S C -1.436 172.480 174.600 -1.141 0.000 1.175 63 S CA -0.925 56.515 58.200 -1.266 0.000 0.818 63 S CB 2.061 64.907 63.200 -0.589 0.000 1.157 63 S HN 0.989 nan 8.310 nan 0.000 0.482 64 Q N -0.443 118.900 119.800 -0.762 0.000 2.426 64 Q HA 0.505 4.845 4.340 0.000 0.000 0.278 64 Q C -1.789 174.000 176.000 -0.351 0.000 1.007 64 Q CA -0.902 54.616 55.803 -0.475 0.000 0.850 64 Q CB 1.187 29.804 28.738 -0.202 0.000 1.427 64 Q HN 0.685 nan 8.270 nan 0.000 0.391 65 E N 1.333 121.371 120.200 -0.270 0.000 2.415 65 E HA 0.064 4.414 4.350 0.000 0.000 0.262 65 E C -0.628 175.911 176.600 -0.102 0.000 1.038 65 E CA 0.463 56.755 56.400 -0.179 0.000 0.921 65 E CB 0.027 29.666 29.700 -0.102 0.000 0.950 65 E HN 0.771 nan 8.360 nan 0.000 0.438 66 N N 0.182 118.831 118.700 -0.085 0.000 2.725 66 N HA -0.217 4.523 4.740 0.000 0.000 0.249 66 N C -1.127 174.361 175.510 -0.038 0.000 1.103 66 N CA 0.632 53.653 53.050 -0.049 0.000 0.707 66 N CB -0.699 37.774 38.487 -0.025 0.000 1.043 66 N HN 0.259 nan 8.380 nan 0.000 0.553 67 S N -1.040 114.623 115.700 -0.061 0.000 2.548 67 S HA 0.493 4.963 4.470 0.000 0.000 0.276 67 S C 0.717 175.279 174.600 -0.064 0.000 1.129 67 S CA -0.207 57.970 58.200 -0.037 0.000 0.931 67 S CB 1.425 64.619 63.200 -0.010 0.000 1.068 67 S HN 0.296 nan 8.310 nan 0.000 0.480 68 S N 2.606 118.285 115.700 -0.035 0.000 2.593 68 S HA 0.142 4.612 4.470 0.000 0.000 0.217 68 S C 0.398 174.984 174.600 -0.023 0.000 0.966 68 S CA -0.124 58.054 58.200 -0.037 0.000 0.914 68 S CB -0.184 63.005 63.200 -0.020 0.000 0.776 68 S HN 0.462 nan 8.310 nan 0.000 0.523 69 V N 3.686 123.598 119.914 -0.003 0.000 2.415 69 V HA 0.240 4.361 4.120 0.000 0.000 0.267 69 V C 0.317 176.439 176.094 0.046 0.000 1.042 69 V CA -0.009 62.320 62.300 0.048 0.000 1.000 69 V CB -0.053 31.831 31.823 0.101 0.000 1.015 69 V HN 0.517 nan 8.190 nan 0.000 0.478 73 I N 2.737 123.234 120.570 -0.121 0.000 2.411 73 I HA 0.343 4.513 4.170 0.000 0.000 0.284 73 I C -0.880 175.209 176.117 -0.046 0.000 1.012 73 I CA -0.179 61.090 61.300 -0.052 0.000 1.119 73 I CB 1.816 39.810 38.000 -0.010 0.000 1.261 73 I HN 0.491 nan 8.210 nan 0.000 0.448 74 D N 6.157 126.529 120.400 -0.046 0.000 2.350 74 D HA 0.405 5.045 4.640 0.000 0.000 0.249 74 D C -0.380 175.888 176.300 -0.053 0.000 1.119 74 D CA -0.114 53.866 54.000 -0.033 0.000 0.886 74 D CB 1.444 42.224 40.800 -0.032 0.000 1.195 74 D HN 0.067 nan 8.370 nan 0.000 0.437 75 L N 3.650 124.842 121.223 -0.051 0.000 2.322 75 L HA 0.366 4.706 4.340 0.000 0.000 0.269 75 L C -1.431 175.301 176.870 -0.229 0.000 1.012 75 L CA -2.161 52.593 54.840 -0.143 0.000 0.815 75 L CB 1.452 43.483 42.059 -0.047 0.000 1.295 75 L HN 0.165 nan 8.230 nan 0.000 0.438 76 P HA -0.045 nan 4.420 nan 0.000 0.225 76 P C 0.071 177.172 177.300 -0.333 0.000 1.156 76 P CA 0.697 63.540 63.100 -0.427 0.000 0.787 76 P CB 0.069 31.462 31.700 -0.512 0.000 0.802 77 F N 0.705 120.686 119.950 0.052 0.000 2.518 77 F HA 0.176 4.703 4.527 0.000 0.000 0.359 77 F C 1.669 177.538 175.800 0.115 0.000 1.118 77 F CA -0.654 57.391 58.000 0.076 0.000 1.287 77 F CB -0.621 38.421 39.000 0.070 0.000 1.132 77 F HN -0.208 nan 8.300 nan 0.000 0.587 78 S N 2.122 118.006 115.700 0.306 0.000 2.568 78 S HA 0.083 4.554 4.470 0.000 0.000 0.282 78 S C -0.683 174.085 174.600 0.280 0.000 1.338 78 S CA -0.396 57.941 58.200 0.228 0.000 1.045 78 S CB 0.016 63.308 63.200 0.154 0.000 0.873 78 S HN 0.467 nan 8.310 nan 0.000 0.516 79 Y N 3.006 123.363 120.300 0.095 0.000 2.307 79 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 79 Y C 0.172 175.962 175.900 -0.183 0.000 1.238 79 Y CA 0.018 58.144 58.100 0.043 0.000 1.280 79 Y CB 1.135 39.623 38.460 0.048 0.000 1.248 79 Y HN 0.575 nan 8.280 nan 0.000 0.508 80 S N 1.858 116.822 115.700 -1.227 0.000 2.548 80 S HA 0.234 4.704 4.470 0.000 0.000 0.276 80 S C 0.221 174.163 174.600 -1.097 0.000 1.129 80 S CA -0.178 57.402 58.200 -1.034 0.000 0.931 80 S CB 1.068 63.531 63.200 -1.227 0.000 1.068 80 S HN 0.846 nan 8.310 nan 0.000 0.480 81 T N 1.900 116.222 114.554 -0.386 0.000 3.113 81 T HA 0.115 4.465 4.350 0.000 0.000 0.263 81 T C 1.796 176.392 174.700 -0.174 0.000 1.143 81 T CA 0.702 62.716 62.100 -0.145 0.000 1.090 81 T CB -0.308 68.594 68.868 0.056 0.000 0.922 81 T HN 0.699 nan 8.240 nan 0.000 0.521 82 A N 0.395 123.051 122.820 -0.274 0.000 2.070 82 A HA 0.110 4.430 4.320 0.000 0.000 0.220 82 A C 0.500 178.066 177.584 -0.030 0.000 1.159 82 A CA 0.433 52.378 52.037 -0.153 0.000 0.656 82 A CB -0.686 18.216 19.000 -0.163 0.000 0.800 82 A HN 0.523 nan 8.150 nan 0.000 0.453 83 Y N 0.429 120.609 120.300 -0.201 0.000 2.326 83 Y HA 0.370 4.920 4.550 0.000 0.000 0.333 83 Y C -1.841 173.992 175.900 -0.113 0.000 1.240 83 Y CA -3.307 54.686 58.100 -0.179 0.000 1.365 83 Y CB -0.132 38.170 38.460 -0.263 0.000 1.289 83 Y HN 0.149 nan 8.280 nan 0.000 0.548 84 P HA 0.067 nan 4.420 nan 0.000 0.271 84 P C 0.218 177.544 177.300 0.042 0.000 1.218 84 P CA -0.089 63.024 63.100 0.022 0.000 0.780 84 P CB 1.152 32.832 31.700 -0.034 0.000 0.901 85 S N 1.944 117.665 115.700 0.035 0.000 2.478 85 S HA 0.024 4.494 4.470 0.000 0.000 0.222 85 S C 0.841 175.468 174.600 0.045 0.000 1.008 85 S CA -0.196 58.048 58.200 0.073 0.000 0.928 85 S CB -0.168 63.077 63.200 0.074 0.000 0.781 85 S HN 0.642 nan 8.310 nan 0.000 0.518 86 R N 0.972 121.453 120.500 -0.032 0.000 2.744 86 R HA 0.791 5.131 4.340 0.000 0.000 0.279 86 R C -0.955 175.237 176.300 -0.181 0.000 0.977 86 R CA -1.092 54.964 56.100 -0.074 0.000 0.906 86 R CB 1.351 31.586 30.300 -0.108 0.000 1.197 86 R HN 0.415 nan 8.270 nan 0.000 0.463 87 I N -1.595 118.904 120.570 -0.117 0.000 2.769 87 I HA 0.614 4.784 4.170 0.000 0.000 0.298 87 I C -1.538 174.613 176.117 0.057 0.000 1.128 87 I CA -1.225 59.990 61.300 -0.142 0.000 1.031 87 I CB 2.186 40.157 38.000 -0.049 0.000 1.235 87 I HN 0.351 nan 8.210 nan 0.000 0.423 88 F N 2.882 122.876 119.950 0.074 0.000 2.507 88 F HA 0.827 5.354 4.527 0.000 0.000 0.327 88 F C 0.450 176.369 175.800 0.198 0.000 1.068 88 F CA -1.287 56.762 58.000 0.083 0.000 0.965 88 F CB 2.084 41.069 39.000 -0.024 0.000 1.192 88 F HN 0.674 nan 8.300 nan 0.000 0.476 89 A N 2.650 125.780 122.820 0.516 0.000 2.318 89 A HA 0.693 5.013 4.320 0.000 0.000 0.317 89 A C -1.842 176.158 177.584 0.693 0.000 1.159 89 A CA -0.433 51.895 52.037 0.486 0.000 0.799 89 A CB 0.543 19.745 19.000 0.336 0.000 1.194 89 A HN 0.519 nan 8.150 nan 0.000 0.479 90 F N 2.527 122.754 119.950 0.462 0.000 2.493 90 F HA 0.538 5.065 4.527 0.000 0.000 0.329 90 F C -0.916 174.993 175.800 0.181 0.000 1.126 90 F CA -1.269 56.917 58.000 0.310 0.000 0.937 90 F CB 1.895 41.001 39.000 0.177 0.000 1.146 90 F HN 0.507 nan 8.300 nan 0.000 0.442 91 D N 4.873 124.911 120.400 -0.604 0.000 2.460 91 D HA 0.150 4.790 4.640 0.000 0.000 0.232 91 D C 0.295 175.968 176.300 -1.045 0.000 1.079 91 D CA -0.231 53.237 54.000 -0.886 0.000 0.864 91 D CB 0.921 40.990 40.800 -1.219 0.000 1.048 91 D HN 0.671 nan 8.370 nan 0.000 0.523 92 D N 2.585 122.334 120.400 -1.086 0.000 2.349 92 D HA 0.099 4.740 4.640 0.000 0.000 0.224 92 D C 1.378 177.372 176.300 -0.509 0.000 1.029 92 D CA 0.717 54.181 54.000 -0.893 0.000 0.879 92 D CB 0.172 40.573 40.800 -0.665 0.000 0.906 92 D HN 0.590 nan 8.370 nan 0.000 0.528 93 G N 0.384 108.958 108.800 -0.377 0.000 2.253 93 G HA2 -0.241 3.720 3.960 0.000 0.000 0.209 93 G HA3 -0.241 3.720 3.960 0.000 0.000 0.209 93 G C 0.918 175.887 174.900 0.115 0.000 0.997 93 G CA 0.258 45.320 45.100 -0.063 0.000 0.640 93 G HN 0.592 nan 8.290 nan 0.000 0.496 94 H N -1.328 117.755 119.070 0.021 0.000 3.583 94 H HA 0.377 4.933 4.556 0.000 0.000 0.251 94 H C 0.857 176.192 175.328 0.011 0.000 1.060 94 H CA 0.307 56.378 56.048 0.038 0.000 1.159 94 H CB 0.852 30.633 29.762 0.031 0.000 1.496 94 H HN 0.381 nan 8.280 nan 0.000 0.540 95 R N 1.533 121.887 120.500 -0.244 0.000 2.534 95 R HA 0.316 4.656 4.340 0.000 0.000 0.301 95 R C -1.273 174.967 176.300 -0.100 0.000 0.961 95 R CA -0.338 55.735 56.100 -0.046 0.000 0.871 95 R CB 2.269 32.571 30.300 0.004 0.000 1.170 95 R HN 0.224 nan 8.270 nan 0.000 0.446 96 E N 1.888 122.125 120.200 0.062 0.000 2.183 96 E HA 0.382 4.732 4.350 0.000 0.000 0.271 96 E C -1.081 175.793 176.600 0.458 0.000 0.919 96 E CA -0.746 55.751 56.400 0.162 0.000 0.781 96 E CB 2.424 32.236 29.700 0.186 0.000 1.140 96 E HN 0.487 nan 8.360 nan 0.000 0.402 97 T N 1.500 116.379 114.554 0.541 0.000 2.952 97 T HA 0.463 4.813 4.350 0.000 0.000 0.305 97 T C -0.259 174.714 174.700 0.456 0.000 1.064 97 T CA -0.669 61.753 62.100 0.537 0.000 1.008 97 T CB 0.892 69.989 68.868 0.382 0.000 1.078 97 T HN 0.286 nan 8.240 nan 0.000 0.459 98 I N 4.047 124.803 120.570 0.310 0.000 2.321 98 I HA 0.591 4.761 4.170 0.000 0.000 0.291 98 I C -0.223 175.971 176.117 0.128 0.000 0.998 98 I CA -0.747 60.608 61.300 0.091 0.000 1.227 98 I CB 0.886 38.785 38.000 -0.170 0.000 1.368 98 I HN 0.511 nan 8.210 nan 0.000 0.466 99 L N 4.053 125.356 121.223 0.133 0.000 2.491 99 L HA 0.668 5.008 4.340 0.000 0.000 0.254 99 L C -1.661 175.210 176.870 0.002 0.000 1.048 99 L CA -1.222 53.672 54.840 0.091 0.000 0.855 99 L CB 1.530 43.674 42.059 0.142 0.000 1.466 99 L HN 0.161 nan 8.230 nan 0.000 0.409 100 L N 1.715 122.910 121.223 -0.046 0.000 2.350 100 L HA 0.468 4.808 4.340 0.000 0.000 0.275 100 L C -1.497 175.264 176.870 -0.182 0.000 1.099 100 L CA -1.783 52.965 54.840 -0.153 0.000 0.808 100 L CB 0.453 42.452 42.059 -0.100 0.000 1.149 100 L HN 0.472 nan 8.230 nan 0.000 0.442 101 P HA -0.242 nan 4.420 nan 0.000 0.218 101 P C 1.197 178.472 177.300 -0.041 0.000 1.154 101 P CA 2.005 64.930 63.100 -0.291 0.000 0.872 101 P CB 0.213 31.664 31.700 -0.416 0.000 0.790 102 A N -1.162 121.618 122.820 -0.067 0.000 2.125 102 A HA -0.149 4.171 4.320 0.000 0.000 0.219 102 A C 1.183 178.764 177.584 -0.005 0.000 1.156 102 A CA 1.236 53.258 52.037 -0.025 0.000 0.671 102 A CB -0.722 18.260 19.000 -0.031 0.000 0.794 102 A HN 0.252 nan 8.150 nan 0.000 0.459 105 L N 0.000 121.189 121.223 -0.057 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 105 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502