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 3kgr_1_A DATA FIRST_RESID 25 DATA SEQUENCE DLPRPSISAE PGTVIPLGSH VTFVcRGPVG VQTFRLERES RSTYNDTEDV DATA SEQUENCE SQASPSESEA RFRIDSVSEG NAGPYRcIYY KPPKWSEQSD YLELLVKEA 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.323 176.300 0.039 0.000 2.045 25 D CA 0.000 54.013 54.000 0.022 0.000 0.868 25 D CB 0.000 40.808 40.800 0.014 0.000 0.688 26 L N 3.499 124.747 121.223 0.043 0.000 2.410 26 L HA 0.348 4.688 4.340 0.000 0.000 0.273 26 L C -1.899 175.044 176.870 0.121 0.000 1.144 26 L CA -1.272 53.626 54.840 0.096 0.000 0.863 26 L CB 0.564 42.654 42.059 0.052 0.000 1.140 26 L HN 0.009 nan 8.230 nan 0.000 0.463 27 P HA 0.054 nan 4.420 nan 0.000 0.268 27 P C -0.567 176.872 177.300 0.231 0.000 1.205 27 P CA -0.441 62.762 63.100 0.172 0.000 0.771 27 P CB 0.423 32.218 31.700 0.158 0.000 0.858 28 R N 4.900 125.491 120.500 0.152 0.000 2.522 28 R HA 0.136 4.476 4.340 0.000 0.000 0.284 28 R C -2.017 174.432 176.300 0.249 0.000 1.032 28 R CA -1.080 55.112 56.100 0.153 0.000 1.049 28 R CB -0.165 30.191 30.300 0.093 0.000 0.956 28 R HN 0.369 nan 8.270 nan 0.000 0.422 29 P HA 0.064 nan 4.420 nan 0.000 0.276 29 P C -1.082 176.363 177.300 0.241 0.000 1.261 29 P CA -0.445 62.894 63.100 0.399 0.000 0.800 29 P CB 1.180 33.251 31.700 0.618 0.000 1.066 30 S N 0.101 115.921 115.700 0.199 0.000 2.593 30 S HA 0.669 5.139 4.470 0.000 0.000 0.297 30 S C -0.346 174.336 174.600 0.136 0.000 1.112 30 S CA -0.860 57.421 58.200 0.135 0.000 1.043 30 S CB 1.024 64.280 63.200 0.092 0.000 1.054 30 S HN 0.514 nan 8.310 nan 0.000 0.516 31 I N 2.084 122.728 120.570 0.123 0.000 2.569 31 I HA 0.666 4.836 4.170 0.000 0.000 0.296 31 I C -0.754 175.442 176.117 0.132 0.000 1.028 31 I CA -0.291 61.095 61.300 0.143 0.000 1.082 31 I CB 2.041 40.136 38.000 0.159 0.000 1.264 31 I HN 1.028 nan 8.210 nan 0.000 0.429 32 S N 5.723 121.511 115.700 0.147 0.000 2.549 32 S HA 0.899 5.369 4.470 0.000 0.000 0.280 32 S C -0.883 173.782 174.600 0.108 0.000 1.109 32 S CA -0.738 57.525 58.200 0.105 0.000 0.905 32 S CB 1.844 65.075 63.200 0.051 0.000 1.081 32 S HN 0.868 nan 8.310 nan 0.000 0.477 33 A N 1.652 124.489 122.820 0.028 0.000 2.330 33 A HA 0.773 5.093 4.320 0.000 0.000 0.327 33 A C -0.476 177.019 177.584 -0.148 0.000 1.155 33 A CA -0.734 51.217 52.037 -0.144 0.000 0.803 33 A CB 0.778 19.669 19.000 -0.183 0.000 1.208 33 A HN 0.856 nan 8.150 nan 0.000 0.477 34 E N 3.458 123.535 120.200 -0.204 0.000 2.218 34 E HA 0.311 4.661 4.350 0.000 0.000 0.263 34 E C -2.150 174.327 176.600 -0.205 0.000 0.879 34 E CA -1.776 54.541 56.400 -0.138 0.000 0.762 34 E CB 2.417 32.077 29.700 -0.068 0.000 1.166 34 E HN 0.462 nan 8.360 nan 0.000 0.415 35 P HA 0.054 nan 4.420 nan 0.000 0.240 35 P C 0.267 177.500 177.300 -0.112 0.000 1.190 35 P CA 0.435 63.456 63.100 -0.132 0.000 0.781 35 P CB 0.823 32.441 31.700 -0.137 0.000 0.931 36 G N -0.799 107.917 108.800 -0.141 0.000 2.340 36 G HA2 0.256 4.216 3.960 0.000 0.000 0.299 36 G HA3 0.256 4.216 3.960 0.000 0.000 0.299 36 G C 0.208 175.047 174.900 -0.101 0.000 1.291 36 G CA 0.265 45.308 45.100 -0.094 0.000 0.841 36 G HN -0.055 nan 8.290 nan 0.000 0.500 37 T N -2.687 111.843 114.554 -0.040 0.000 3.037 37 T HA 0.304 4.655 4.350 0.000 0.000 0.251 37 T C 0.532 175.236 174.700 0.006 0.000 1.079 37 T CA 0.761 62.862 62.100 0.002 0.000 1.067 37 T CB 0.242 69.147 68.868 0.061 0.000 0.948 37 T HN 0.712 nan 8.240 nan 0.000 0.496 38 V N 3.495 123.400 119.914 -0.014 0.000 2.328 38 V HA 0.495 4.615 4.120 0.000 0.000 0.278 38 V C -0.673 175.398 176.094 -0.038 0.000 1.021 38 V CA -0.959 61.335 62.300 -0.009 0.000 0.838 38 V CB 0.975 32.797 31.823 -0.001 0.000 0.999 38 V HN 0.383 nan 8.190 nan 0.000 0.447 39 I N 6.758 127.306 120.570 -0.036 0.000 2.466 39 I HA 0.475 4.645 4.170 0.000 0.000 0.289 39 I C -2.603 173.491 176.117 -0.039 0.000 1.026 39 I CA -2.682 58.579 61.300 -0.065 0.000 1.078 39 I CB 2.356 40.299 38.000 -0.095 0.000 1.249 39 I HN 0.359 nan 8.210 nan 0.000 0.429 40 P HA 0.101 nan 4.420 nan 0.000 0.268 40 P C -0.113 177.178 177.300 -0.014 0.000 1.205 40 P CA -0.508 62.578 63.100 -0.023 0.000 0.771 40 P CB 0.575 32.261 31.700 -0.024 0.000 0.858 41 L N 3.116 124.339 121.223 -0.001 0.000 2.615 41 L HA 0.147 4.487 4.340 0.000 0.000 0.284 41 L C 1.535 178.410 176.870 0.008 0.000 1.237 41 L CA 2.301 57.146 54.840 0.008 0.000 0.905 41 L CB -1.104 40.962 42.059 0.011 0.000 1.149 41 L HN 0.816 nan 8.230 nan 0.000 0.499 42 G N 2.140 110.950 108.800 0.015 0.000 2.225 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 42 G C 0.612 175.528 174.900 0.026 0.000 0.988 42 G CA 0.313 45.425 45.100 0.021 0.000 0.625 42 G HN 0.815 nan 8.290 nan 0.000 0.527 43 S N 1.238 116.943 115.700 0.008 0.000 2.645 43 S HA 0.567 5.037 4.470 0.000 0.000 0.266 43 S C 0.411 175.016 174.600 0.007 0.000 1.258 43 S CA -0.104 58.097 58.200 0.002 0.000 0.990 43 S CB 0.470 63.630 63.200 -0.066 0.000 0.967 43 S HN 0.696 nan 8.310 nan 0.000 0.556 44 H N -0.487 118.560 119.070 -0.039 0.000 2.488 44 H HA 0.754 5.310 4.556 0.000 0.000 0.347 44 H C -0.849 174.417 175.328 -0.104 0.000 1.174 44 H CA -0.703 55.312 56.048 -0.055 0.000 1.307 44 H CB 0.881 30.614 29.762 -0.047 0.000 1.517 44 H HN 0.350 nan 8.280 nan 0.000 0.554 45 V N 1.765 121.572 119.914 -0.179 0.000 2.925 45 V HA 0.380 4.500 4.120 0.000 0.000 0.311 45 V C -0.875 175.066 176.094 -0.256 0.000 1.104 45 V CA -0.402 61.681 62.300 -0.363 0.000 0.954 45 V CB 2.462 33.984 31.823 -0.502 0.000 1.022 45 V HN 1.063 nan 8.190 nan 0.000 0.427 46 T N 6.603 120.985 114.554 -0.286 0.000 2.812 46 T HA 0.595 4.946 4.350 0.000 0.000 0.282 46 T C -0.874 173.622 174.700 -0.340 0.000 0.990 46 T CA 0.062 62.054 62.100 -0.180 0.000 0.960 46 T CB 0.802 69.662 68.868 -0.014 0.000 0.948 46 T HN 0.409 nan 8.240 nan 0.000 0.438 47 F N 2.070 122.056 119.950 0.060 0.000 2.411 47 F HA 0.510 5.037 4.527 0.000 0.000 0.350 47 F C 0.264 176.140 175.800 0.126 0.000 1.114 47 F CA -0.904 57.138 58.000 0.070 0.000 1.135 47 F CB 1.086 40.123 39.000 0.062 0.000 1.120 47 F HN 0.166 nan 8.300 nan 0.000 0.495 48 V N 3.259 123.305 119.914 0.219 0.000 2.357 48 V HA 0.280 4.400 4.120 0.000 0.000 0.284 48 V C -0.436 175.704 176.094 0.077 0.000 1.018 48 V CA -0.870 61.489 62.300 0.097 0.000 0.841 48 V CB 1.155 32.987 31.823 0.016 0.000 0.991 48 V HN 0.841 nan 8.190 nan 0.000 0.437 49 c N 6.043 124.628 118.600 -0.024 0.000 2.330 49 c HA 0.706 5.276 4.570 0.000 0.000 0.344 49 c C 0.520 174.342 174.090 -0.446 0.000 1.273 49 c CA -0.776 55.467 56.329 -0.144 0.000 1.879 49 c CB 0.178 42.622 42.510 -0.110 0.000 2.376 49 c HN 0.867 nan 8.230 nan 0.000 0.534 50 R N 1.579 122.003 120.500 -0.127 0.000 2.686 50 R HA 0.763 5.103 4.340 0.000 0.000 0.283 50 R C 0.078 176.494 176.300 0.194 0.000 0.978 50 R CA -0.269 55.808 56.100 -0.038 0.000 0.897 50 R CB 2.261 32.557 30.300 -0.006 0.000 1.192 50 R HN 0.927 nan 8.270 nan 0.000 0.457 51 G N 1.507 110.433 108.800 0.209 0.000 2.815 51 G HA2 0.539 4.499 3.960 0.000 0.000 0.305 51 G HA3 0.539 4.499 3.960 0.000 0.000 0.305 51 G C -2.929 171.922 174.900 -0.081 0.000 1.277 51 G CA -0.859 44.250 45.100 0.015 0.000 0.795 51 G HN 0.329 nan 8.290 nan 0.000 0.528 52 P HA 0.356 nan 4.420 nan 0.000 0.277 52 P C 0.270 177.488 177.300 -0.136 0.000 1.271 52 P CA -0.322 62.696 63.100 -0.137 0.000 0.795 52 P CB 1.203 32.832 31.700 -0.119 0.000 1.101 53 V N -0.193 119.672 119.914 -0.081 0.000 2.963 53 V HA 0.385 4.505 4.120 0.000 0.000 0.306 53 V C 1.347 177.378 176.094 -0.105 0.000 1.077 53 V CA 1.540 63.799 62.300 -0.069 0.000 1.124 53 V CB -0.414 31.383 31.823 -0.042 0.000 0.987 53 V HN 1.023 nan 8.190 nan 0.000 0.487 54 G N 3.705 112.446 108.800 -0.099 0.000 2.157 54 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 54 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 54 G C -0.017 174.774 174.900 -0.183 0.000 0.979 54 G CA -0.003 45.025 45.100 -0.119 0.000 0.650 54 G HN 1.246 nan 8.290 nan 0.000 0.529 55 V N 1.416 121.183 119.914 -0.245 0.000 2.585 55 V HA 0.146 4.266 4.120 0.000 0.000 0.296 55 V C 1.488 177.435 176.094 -0.245 0.000 1.035 55 V CA 0.655 62.732 62.300 -0.372 0.000 1.084 55 V CB 1.560 32.937 31.823 -0.743 0.000 0.953 55 V HN 0.410 nan 8.190 nan 0.000 0.483 56 Q N 1.984 121.639 119.800 -0.241 0.000 2.324 56 Q HA 0.147 4.487 4.340 0.000 0.000 0.207 56 Q C 0.434 176.410 176.000 -0.041 0.000 0.928 56 Q CA 0.746 56.479 55.803 -0.118 0.000 0.890 56 Q CB 0.682 29.353 28.738 -0.112 0.000 1.001 56 Q HN 0.785 nan 8.270 nan 0.000 0.517 57 T N 0.848 115.352 114.554 -0.083 0.000 2.921 57 T HA 0.502 4.852 4.350 0.000 0.000 0.297 57 T C -1.134 173.569 174.700 0.004 0.000 1.013 57 T CA -0.441 61.685 62.100 0.044 0.000 0.990 57 T CB 0.902 69.828 68.868 0.097 0.000 1.023 57 T HN -0.148 nan 8.240 nan 0.000 0.447 58 F N 2.291 122.422 119.950 0.301 0.000 2.422 58 F HA 0.646 5.173 4.527 0.000 0.000 0.333 58 F C 0.707 176.858 175.800 0.584 0.000 1.095 58 F CA -0.927 57.339 58.000 0.443 0.000 1.038 58 F CB 1.421 40.685 39.000 0.439 0.000 1.156 58 F HN 0.271 nan 8.300 nan 0.000 0.483 59 R N 3.893 124.800 120.500 0.679 0.000 2.513 59 R HA 0.609 4.949 4.340 0.000 0.000 0.301 59 R C -1.980 174.355 176.300 0.057 0.000 0.968 59 R CA -0.932 55.404 56.100 0.395 0.000 0.872 59 R CB 1.350 31.830 30.300 0.299 0.000 1.177 59 R HN 0.698 nan 8.270 nan 0.000 0.444 60 L N 3.663 124.636 121.223 -0.418 0.000 2.265 60 L HA 0.349 4.689 4.340 0.000 0.000 0.288 60 L C -0.759 175.992 176.870 -0.198 0.000 1.058 60 L CA 0.283 54.801 54.840 -0.536 0.000 0.809 60 L CB 1.303 42.684 42.059 -1.130 0.000 1.179 60 L HN 0.663 nan 8.230 nan 0.000 0.429 61 E N 5.737 125.860 120.200 -0.128 0.000 2.115 61 E HA 0.320 4.670 4.350 0.000 0.000 0.282 61 E C -0.791 175.692 176.600 -0.196 0.000 0.987 61 E CA -0.419 55.920 56.400 -0.102 0.000 0.797 61 E CB 0.862 30.502 29.700 -0.101 0.000 1.086 61 E HN 0.483 nan 8.360 nan 0.000 0.397 62 R N 3.131 123.500 120.500 -0.219 0.000 2.287 62 R HA 0.072 4.412 4.340 0.000 0.000 0.327 62 R C 0.795 176.892 176.300 -0.338 0.000 1.109 62 R CA -0.197 55.635 56.100 -0.447 0.000 1.013 62 R CB 0.732 30.837 30.300 -0.326 0.000 1.126 62 R HN 0.663 nan 8.270 nan 0.000 0.503 63 E N 2.032 122.010 120.200 -0.370 0.000 2.077 63 E HA -0.223 4.127 4.350 0.000 0.000 0.193 63 E C 1.556 178.034 176.600 -0.205 0.000 0.989 63 E CA 1.935 58.189 56.400 -0.243 0.000 0.800 63 E CB 0.242 29.802 29.700 -0.233 0.000 0.746 63 E HN 0.591 nan 8.360 nan 0.000 0.452 64 S N 0.019 115.578 115.700 -0.236 0.000 2.374 64 S HA -0.135 4.335 4.470 0.000 0.000 0.227 64 S C 1.791 176.323 174.600 -0.114 0.000 1.037 64 S CA 0.898 59.003 58.200 -0.159 0.000 1.024 64 S CB -0.071 63.043 63.200 -0.142 0.000 0.861 64 S HN 0.135 nan 8.310 nan 0.000 0.456 65 R N 0.486 120.919 120.500 -0.113 0.000 2.577 65 R HA 0.384 4.724 4.340 0.000 0.000 0.344 65 R C 0.094 176.352 176.300 -0.070 0.000 1.037 65 R CA 0.373 56.427 56.100 -0.077 0.000 1.102 65 R CB -0.376 29.888 30.300 -0.060 0.000 1.313 65 R HN 0.465 nan 8.270 nan 0.000 0.561 66 S N 0.787 116.437 115.700 -0.083 0.000 3.711 66 S HA -0.153 4.317 4.470 0.000 0.000 0.374 66 S C 0.389 174.978 174.600 -0.018 0.000 0.969 66 S CA 1.287 59.453 58.200 -0.058 0.000 1.198 66 S CB -1.387 61.785 63.200 -0.048 0.000 0.903 66 S HN 0.635 nan 8.310 nan 0.000 0.493 67 T N -1.026 113.509 114.554 -0.031 0.000 2.910 67 T HA 0.882 5.232 4.350 0.000 0.000 0.287 67 T C -0.605 174.127 174.700 0.052 0.000 1.050 67 T CA -0.672 61.417 62.100 -0.019 0.000 1.011 67 T CB 2.073 70.889 68.868 -0.085 0.000 1.195 67 T HN 0.826 nan 8.240 nan 0.000 0.540 68 Y N -1.388 118.869 120.300 -0.071 0.000 2.670 68 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 68 Y C -1.816 174.071 175.900 -0.021 0.000 1.185 68 Y CA -1.439 56.613 58.100 -0.079 0.000 1.053 68 Y CB 0.883 39.289 38.460 -0.091 0.000 1.298 68 Y HN 0.735 nan 8.280 nan 0.000 0.459 69 N N 1.008 119.781 118.700 0.122 0.000 2.296 69 N HA 0.416 5.156 4.740 0.000 0.000 0.294 69 N C -2.155 173.619 175.510 0.440 0.000 1.033 69 N CA -0.803 52.359 53.050 0.187 0.000 0.839 69 N CB 1.787 40.414 38.487 0.234 0.000 1.395 69 N HN 0.524 nan 8.380 nan 0.000 0.479 70 D N 0.105 120.805 120.400 0.499 0.000 2.198 70 D HA 0.577 5.217 4.640 0.000 0.000 0.247 70 D C -0.686 175.905 176.300 0.485 0.000 1.010 70 D CA -0.028 54.300 54.000 0.546 0.000 0.880 70 D CB 1.872 42.948 40.800 0.460 0.000 1.209 70 D HN 0.268 nan 8.370 nan 0.000 0.451 71 T N 0.586 115.411 114.554 0.451 0.000 2.993 71 T HA 0.287 4.637 4.350 0.000 0.000 0.312 71 T C -0.260 174.570 174.700 0.217 0.000 1.115 71 T CA -0.484 61.757 62.100 0.235 0.000 1.027 71 T CB 1.095 69.967 68.868 0.006 0.000 1.116 71 T HN 0.082 nan 8.240 nan 0.000 0.464 72 E N 1.753 122.038 120.200 0.142 0.000 2.474 72 E HA 0.171 4.521 4.350 0.000 0.000 0.195 72 E C -0.102 176.549 176.600 0.084 0.000 1.039 72 E CA -0.033 56.435 56.400 0.114 0.000 0.881 72 E CB 0.305 30.059 29.700 0.089 0.000 0.970 72 E HN 0.529 nan 8.360 nan 0.000 0.486 73 D N 0.884 121.322 120.400 0.063 0.000 2.608 73 D HA 0.029 4.669 4.640 0.000 0.000 0.224 73 D C -0.890 175.434 176.300 0.040 0.000 1.123 73 D CA -0.076 53.941 54.000 0.027 0.000 1.030 73 D CB -0.117 40.675 40.800 -0.013 0.000 1.093 73 D HN -0.212 nan 8.370 nan 0.000 0.497 74 V N 2.058 122.020 119.914 0.079 0.000 2.472 74 V HA 0.590 4.710 4.120 0.000 0.000 0.290 74 V C 0.458 176.590 176.094 0.063 0.000 1.037 74 V CA -0.507 61.867 62.300 0.125 0.000 0.908 74 V CB 1.504 33.433 31.823 0.176 0.000 0.985 74 V HN 0.566 nan 8.190 nan 0.000 0.454 75 S N 3.892 119.622 115.700 0.050 0.000 2.685 75 S HA 0.680 5.150 4.470 0.000 0.000 0.282 75 S C -1.268 173.343 174.600 0.019 0.000 1.159 75 S CA -1.074 57.139 58.200 0.021 0.000 0.833 75 S CB 2.072 65.272 63.200 -0.000 0.000 1.151 75 S HN 0.597 nan 8.310 nan 0.000 0.485 76 Q N -0.054 119.750 119.800 0.006 0.000 2.312 76 Q HA 0.665 5.005 4.340 0.000 0.000 0.263 76 Q C 0.543 176.540 176.000 -0.006 0.000 0.995 76 Q CA -0.753 55.051 55.803 0.003 0.000 0.853 76 Q CB 1.928 30.666 28.738 -0.000 0.000 1.300 76 Q HN 0.869 nan 8.270 nan 0.000 0.448 77 A N 1.789 124.604 122.820 -0.008 0.000 2.021 77 A HA 0.080 4.400 4.320 0.000 0.000 0.216 77 A C 0.655 178.234 177.584 -0.007 0.000 1.163 77 A CA 1.087 53.118 52.037 -0.010 0.000 0.676 77 A CB 0.305 19.298 19.000 -0.013 0.000 0.818 77 A HN 0.705 nan 8.150 nan 0.000 0.453 78 S N -3.543 112.154 115.700 -0.005 0.000 2.643 78 S HA 0.514 4.984 4.470 0.000 0.000 0.270 78 S C -2.816 171.781 174.600 -0.006 0.000 1.166 78 S CA -0.748 57.449 58.200 -0.005 0.000 0.815 78 S CB 0.867 64.065 63.200 -0.004 0.000 1.139 78 S HN -0.126 nan 8.310 nan 0.000 0.472 79 P HA -0.021 nan 4.420 nan 0.000 0.219 79 P C 1.089 178.383 177.300 -0.010 0.000 1.146 79 P CA 1.552 64.647 63.100 -0.008 0.000 0.808 79 P CB -0.082 31.614 31.700 -0.007 0.000 0.779 80 S N -2.961 112.734 115.700 -0.008 0.000 2.557 80 S HA 0.139 4.609 4.470 0.000 0.000 0.223 80 S C 0.545 175.139 174.600 -0.010 0.000 0.969 80 S CA -0.295 57.900 58.200 -0.009 0.000 0.927 80 S CB -0.092 63.106 63.200 -0.004 0.000 0.806 80 S HN -0.002 nan 8.310 nan 0.000 0.489 81 E N 1.636 121.831 120.200 -0.007 0.000 2.317 81 E HA 0.563 4.914 4.350 0.000 0.000 0.270 81 E C -1.290 175.315 176.600 0.008 0.000 0.885 81 E CA -0.346 56.054 56.400 -0.001 0.000 0.760 81 E CB 2.467 32.169 29.700 0.004 0.000 1.227 81 E HN 0.344 nan 8.360 nan 0.000 0.434 82 S N 1.879 117.602 115.700 0.037 0.000 2.627 82 S HA 0.790 5.260 4.470 0.000 0.000 0.283 82 S C -0.745 173.936 174.600 0.134 0.000 1.127 82 S CA -0.749 57.506 58.200 0.090 0.000 0.863 82 S CB 2.125 65.387 63.200 0.103 0.000 1.121 82 S HN 0.593 nan 8.310 nan 0.000 0.479 83 E N -0.210 120.030 120.200 0.067 0.000 2.437 83 E HA 0.750 5.100 4.350 0.000 0.000 0.280 83 E C -1.290 175.115 176.600 -0.324 0.000 1.044 83 E CA -1.605 54.624 56.400 -0.284 0.000 0.826 83 E CB 1.293 30.879 29.700 -0.191 0.000 1.358 83 E HN 1.104 nan 8.360 nan 0.000 0.459 84 A N 0.923 123.385 122.820 -0.596 0.000 2.594 84 A HA 0.812 5.132 4.320 0.000 0.000 0.291 84 A C -1.284 176.090 177.584 -0.351 0.000 1.105 84 A CA -0.879 50.932 52.037 -0.377 0.000 0.694 84 A CB 1.814 20.655 19.000 -0.264 0.000 1.291 84 A HN 0.541 nan 8.150 nan 0.000 0.410 85 R N -0.509 119.756 120.500 -0.392 0.000 2.750 85 R HA 0.723 5.063 4.340 0.000 0.000 0.281 85 R C -1.991 174.041 176.300 -0.446 0.000 0.972 85 R CA -0.371 55.583 56.100 -0.243 0.000 0.912 85 R CB 1.841 32.068 30.300 -0.121 0.000 1.187 85 R HN 0.537 nan 8.270 nan 0.000 0.464 86 F N 1.007 121.024 119.950 0.112 0.000 2.562 86 F HA 0.435 4.962 4.527 0.000 0.000 0.319 86 F C 0.044 175.939 175.800 0.159 0.000 1.154 86 F CA -0.731 57.364 58.000 0.158 0.000 0.931 86 F CB 1.801 40.935 39.000 0.223 0.000 1.198 86 F HN 0.188 nan 8.300 nan 0.000 0.444 87 R N 4.148 124.793 120.500 0.241 0.000 2.393 87 R HA 0.730 5.070 4.340 0.000 0.000 0.310 87 R C -1.380 175.021 176.300 0.168 0.000 0.968 87 R CA -0.524 55.667 56.100 0.153 0.000 0.867 87 R CB 1.118 31.461 30.300 0.072 0.000 1.124 87 R HN 0.781 nan 8.270 nan 0.000 0.450 88 I N 4.695 125.349 120.570 0.140 0.000 2.328 88 I HA 0.095 4.265 4.170 0.000 0.000 0.287 88 I C 0.329 176.510 176.117 0.107 0.000 1.012 88 I CA -0.568 60.810 61.300 0.130 0.000 1.195 88 I CB 1.759 39.843 38.000 0.141 0.000 1.350 88 I HN 0.678 nan 8.210 nan 0.000 0.464 89 D N 2.702 123.158 120.400 0.092 0.000 2.117 89 D HA -0.097 4.543 4.640 0.000 0.000 0.198 89 D C 0.866 177.221 176.300 0.092 0.000 0.982 89 D CA 1.447 55.496 54.000 0.083 0.000 0.828 89 D CB 0.351 41.179 40.800 0.045 0.000 0.967 89 D HN 0.395 nan 8.370 nan 0.000 0.464 90 S N 0.585 116.328 115.700 0.071 0.000 2.652 90 S HA 0.312 4.782 4.470 0.000 0.000 0.252 90 S C -0.638 173.994 174.600 0.053 0.000 1.219 90 S CA -0.655 57.580 58.200 0.057 0.000 1.151 90 S CB 0.471 63.698 63.200 0.045 0.000 1.080 90 S HN -0.183 nan 8.310 nan 0.000 0.481 91 V N 5.171 125.112 119.914 0.044 0.000 2.673 91 V HA 0.309 4.429 4.120 0.000 0.000 0.303 91 V C 0.852 176.973 176.094 0.045 0.000 1.046 91 V CA 0.396 62.724 62.300 0.047 0.000 1.126 91 V CB 0.835 32.672 31.823 0.022 0.000 0.934 91 V HN 0.953 nan 8.190 nan 0.000 0.487 92 S N 3.600 119.334 115.700 0.057 0.000 2.726 92 S HA 0.468 4.938 4.470 0.000 0.000 0.308 92 S C 0.688 175.319 174.600 0.051 0.000 1.115 92 S CA -0.840 57.387 58.200 0.046 0.000 0.965 92 S CB 1.684 64.910 63.200 0.043 0.000 1.145 92 S HN 0.597 nan 8.310 nan 0.000 0.532 93 E N 0.928 121.152 120.200 0.040 0.000 2.160 93 E HA -0.080 4.270 4.350 0.000 0.000 0.195 93 E C 1.968 178.595 176.600 0.045 0.000 0.991 93 E CA 1.460 57.884 56.400 0.039 0.000 0.810 93 E CB -0.980 28.736 29.700 0.026 0.000 0.742 93 E HN 0.893 nan 8.360 nan 0.000 0.466 94 G N 1.064 109.889 108.800 0.043 0.000 2.498 94 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 94 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 94 G C 1.303 176.243 174.900 0.066 0.000 1.119 94 G CA 0.523 45.647 45.100 0.040 0.000 0.766 94 G HN 0.299 nan 8.290 nan 0.000 0.552 95 N N 0.349 119.113 118.700 0.106 0.000 2.463 95 N HA 0.263 5.003 4.740 0.000 0.000 0.181 95 N C 1.151 176.813 175.510 0.252 0.000 1.078 95 N CA 0.048 53.216 53.050 0.197 0.000 0.902 95 N CB 0.180 38.796 38.487 0.214 0.000 0.970 95 N HN 0.325 nan 8.380 nan 0.000 0.451 96 A N 0.798 123.710 122.820 0.154 0.000 2.498 96 A HA 0.552 4.872 4.320 0.000 0.000 0.239 96 A C 0.981 178.624 177.584 0.100 0.000 1.068 96 A CA 0.666 52.790 52.037 0.145 0.000 0.766 96 A CB -0.161 18.889 19.000 0.082 0.000 1.003 96 A HN 0.305 nan 8.150 nan 0.000 0.497 97 G N 1.463 110.332 108.800 0.114 0.000 2.359 97 G HA2 0.328 4.288 3.960 0.000 0.000 0.303 97 G HA3 0.328 4.288 3.960 0.000 0.000 0.303 97 G C -3.621 171.266 174.900 -0.022 0.000 1.293 97 G CA -0.571 44.519 45.100 -0.017 0.000 0.964 97 G HN 0.631 nan 8.290 nan 0.000 0.531 98 P HA 0.575 nan 4.420 nan 0.000 0.279 98 P C -1.244 175.876 177.300 -0.299 0.000 1.239 98 P CA -0.012 62.995 63.100 -0.154 0.000 0.789 98 P CB 0.412 31.926 31.700 -0.310 0.000 0.933 99 Y N 1.653 121.911 120.300 -0.070 0.000 2.462 99 Y HA 0.599 5.149 4.550 0.000 0.000 0.346 99 Y C 0.815 176.660 175.900 -0.091 0.000 0.976 99 Y CA -0.491 57.488 58.100 -0.201 0.000 1.044 99 Y CB 2.376 40.516 38.460 -0.533 0.000 1.230 99 Y HN 0.177 nan 8.280 nan 0.000 0.455 100 R N 0.821 121.332 120.500 0.017 0.000 2.836 100 R HA 0.733 5.073 4.340 0.000 0.000 0.269 100 R C -1.690 174.628 176.300 0.030 0.000 1.010 100 R CA -0.785 55.347 56.100 0.053 0.000 0.930 100 R CB 2.231 32.564 30.300 0.055 0.000 1.218 100 R HN 0.724 nan 8.270 nan 0.000 0.473 101 c N 1.958 120.622 118.600 0.106 0.000 2.435 101 c HA 0.769 5.339 4.570 0.000 0.000 0.333 101 c C -0.452 173.780 174.090 0.236 0.000 1.202 101 c CA -0.419 56.023 56.329 0.189 0.000 1.830 101 c CB 0.397 43.074 42.510 0.279 0.000 2.326 101 c HN 0.763 nan 8.230 nan 0.000 0.507 102 I N 4.613 125.368 120.570 0.308 0.000 2.802 102 I HA 0.604 4.774 4.170 0.000 0.000 0.298 102 I C -1.533 174.868 176.117 0.473 0.000 1.176 102 I CA -0.666 60.807 61.300 0.287 0.000 1.025 102 I CB 1.997 40.082 38.000 0.141 0.000 1.243 102 I HN 0.861 nan 8.210 nan 0.000 0.424 103 Y N 4.955 125.432 120.300 0.294 0.000 2.570 103 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 103 Y C -1.857 173.956 175.900 -0.145 0.000 1.014 103 Y CA -1.205 56.890 58.100 -0.009 0.000 1.063 103 Y CB 1.040 39.223 38.460 -0.462 0.000 1.272 103 Y HN 0.485 nan 8.280 nan 0.000 0.477 104 Y N 3.034 123.024 120.300 -0.517 0.000 2.356 104 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 104 Y C -0.851 174.828 175.900 -0.370 0.000 0.958 104 Y CA -1.672 55.888 58.100 -0.899 0.000 1.196 104 Y CB 1.076 38.618 38.460 -1.529 0.000 1.137 104 Y HN 0.775 nan 8.280 nan 0.000 0.485 105 K N 8.834 128.933 120.400 -0.502 0.000 2.527 105 K HA 0.462 4.782 4.320 0.000 0.000 0.240 105 K C -2.921 173.320 176.600 -0.598 0.000 0.989 105 K CA -2.152 53.874 56.287 -0.435 0.000 0.985 105 K CB 0.949 33.407 32.500 -0.070 0.000 1.221 105 K HN 0.355 nan 8.250 nan 0.000 0.458 106 P HA -0.088 nan 4.420 nan 0.000 0.263 106 P C -2.195 174.933 177.300 -0.287 0.000 1.168 106 P CA -0.600 62.130 63.100 -0.617 0.000 0.759 106 P CB 0.298 31.744 31.700 -0.424 0.000 0.782 107 P HA -0.006 nan 4.420 nan 0.000 0.235 107 P C -0.081 177.202 177.300 -0.030 0.000 1.177 107 P CA 1.113 64.155 63.100 -0.096 0.000 0.785 107 P CB 0.314 31.999 31.700 -0.025 0.000 0.885 108 K N -1.931 118.416 120.400 -0.088 0.000 2.395 108 K HA 0.432 4.752 4.320 0.000 0.000 0.245 108 K C -1.249 175.373 176.600 0.036 0.000 1.017 108 K CA -1.015 55.316 56.287 0.072 0.000 0.852 108 K CB 0.712 33.249 32.500 0.062 0.000 1.311 108 K HN -0.235 nan 8.250 nan 0.000 0.452 109 W N 1.691 123.062 121.300 0.119 0.000 2.313 109 W HA 0.245 4.905 4.660 0.000 0.000 0.328 109 W C 0.758 177.172 176.519 -0.175 0.000 1.197 109 W CA -0.020 57.329 57.345 0.007 0.000 1.235 109 W CB 1.456 30.903 29.460 -0.022 0.000 1.158 109 W HN 0.719 nan 8.180 nan 0.000 0.578 110 S N 0.850 116.445 115.700 -0.175 0.000 2.634 110 S HA 0.296 4.766 4.470 0.000 0.000 0.261 110 S C 0.055 174.579 174.600 -0.126 0.000 1.271 110 S CA -0.797 57.176 58.200 -0.379 0.000 0.985 110 S CB 0.726 63.255 63.200 -1.119 0.000 0.968 110 S HN 0.561 nan 8.310 nan 0.000 0.568 111 E N 0.504 120.645 120.200 -0.097 0.000 2.409 111 E HA 0.096 4.446 4.350 0.000 0.000 0.257 111 E C -0.026 176.566 176.600 -0.013 0.000 1.150 111 E CA -0.107 56.273 56.400 -0.033 0.000 0.942 111 E CB 0.320 30.015 29.700 -0.008 0.000 0.979 111 E HN 0.565 nan 8.360 nan 0.000 0.447 112 Q N 0.843 120.648 119.800 0.008 0.000 2.352 112 Q HA 0.100 4.440 4.340 0.000 0.000 0.260 112 Q C -0.077 175.963 176.000 0.066 0.000 0.976 112 Q CA -0.401 55.423 55.803 0.036 0.000 0.881 112 Q CB 1.034 29.784 28.738 0.020 0.000 1.235 112 Q HN 0.522 nan 8.270 nan 0.000 0.419 113 S N 1.537 117.298 115.700 0.102 0.000 2.589 113 S HA 0.047 4.517 4.470 0.000 0.000 0.265 113 S C -0.249 174.399 174.600 0.081 0.000 1.342 113 S CA -0.912 57.353 58.200 0.109 0.000 1.005 113 S CB 0.553 63.838 63.200 0.142 0.000 0.909 113 S HN 0.433 nan 8.310 nan 0.000 0.555 114 D N 1.164 121.592 120.400 0.047 0.000 2.478 114 D HA 0.194 4.834 4.640 0.000 0.000 0.234 114 D C 0.083 176.396 176.300 0.022 0.000 1.154 114 D CA 0.461 54.451 54.000 -0.017 0.000 0.874 114 D CB -0.065 40.685 40.800 -0.083 0.000 1.198 114 D HN 0.645 nan 8.370 nan 0.000 0.455 115 Y N 0.091 120.416 120.300 0.042 0.000 2.314 115 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 115 Y C -0.550 175.395 175.900 0.075 0.000 1.266 115 Y CA -1.186 56.942 58.100 0.047 0.000 1.391 115 Y CB 0.522 38.997 38.460 0.024 0.000 1.306 115 Y HN 0.303 nan 8.280 nan 0.000 0.558 116 L N 2.727 124.172 121.223 0.370 0.000 2.341 116 L HA 0.417 4.757 4.340 0.000 0.000 0.278 116 L C -1.094 176.031 176.870 0.426 0.000 1.005 116 L CA -0.850 54.183 54.840 0.321 0.000 0.818 116 L CB 1.788 44.015 42.059 0.280 0.000 1.259 116 L HN 0.847 nan 8.230 nan 0.000 0.418 117 E N 3.968 124.390 120.200 0.370 0.000 2.081 117 E HA 0.297 4.647 4.350 0.000 0.000 0.276 117 E C -1.218 175.535 176.600 0.255 0.000 0.950 117 E CA -0.545 56.033 56.400 0.297 0.000 0.776 117 E CB 1.167 31.016 29.700 0.249 0.000 1.094 117 E HN 0.441 nan 8.360 nan 0.000 0.402 118 L N 5.942 127.360 121.223 0.324 0.000 2.319 118 L HA 0.381 4.721 4.340 0.000 0.000 0.280 118 L C -1.348 175.631 176.870 0.182 0.000 1.099 118 L CA 0.191 55.190 54.840 0.266 0.000 0.828 118 L CB 0.282 42.566 42.059 0.375 0.000 1.150 118 L HN 0.637 nan 8.230 nan 0.000 0.442 119 L N 5.537 126.828 121.223 0.113 0.000 2.362 119 L HA 0.587 4.927 4.340 0.000 0.000 0.271 119 L C -0.708 176.193 176.870 0.053 0.000 1.002 119 L CA -1.053 53.834 54.840 0.079 0.000 0.818 119 L CB 2.107 44.203 42.059 0.062 0.000 1.298 119 L HN 0.228 nan 8.230 nan 0.000 0.420 120 V N 2.297 122.239 119.914 0.047 0.000 2.481 120 V HA 0.308 4.428 4.120 0.000 0.000 0.286 120 V C 0.014 176.120 176.094 0.019 0.000 1.042 120 V CA -0.622 61.697 62.300 0.031 0.000 0.928 120 V CB 1.573 33.417 31.823 0.036 0.000 0.986 120 V HN 0.627 nan 8.190 nan 0.000 0.462 121 K N 3.493 123.898 120.400 0.009 0.000 2.367 121 K HA 0.275 4.595 4.320 0.000 0.000 0.263 121 K C 0.944 177.546 176.600 0.004 0.000 1.000 121 K CA -0.485 55.804 56.287 0.005 0.000 0.891 121 K CB 1.068 33.567 32.500 -0.002 0.000 1.117 121 K HN 0.728 nan 8.250 nan 0.000 0.443 122 E N 2.888 123.092 120.200 0.006 0.000 2.267 122 E HA -0.129 4.221 4.350 0.000 0.000 0.197 122 E C -0.302 176.300 176.600 0.003 0.000 0.998 122 E CA 0.925 57.329 56.400 0.006 0.000 0.830 122 E CB 0.302 30.006 29.700 0.007 0.000 0.751 122 E HN 0.666 nan 8.360 nan 0.000 0.491 123 A N 0.000 122.821 122.820 0.001 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 123 A CB 0.000 19.000 19.000 0.000 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486