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 1xd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDRLNAGKSL GAGGSLAEGP YLFIMQNDcN LVLYDNNRAV WASGTNGKAS DATA SEQUENCE NcILKMQRDG NLVIYSGSRA MWASNTNRQD GNYYLILQRD RNVVIYDNSN DATA SEQUENCE NAIWASGTNV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.658 174.600 0.096 0.000 1.055 1 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1 S CB 0.000 63.242 63.200 0.070 0.000 0.593 2 D N 1.528 121.985 120.400 0.095 0.000 2.349 2 D HA 0.141 4.779 4.640 -0.003 0.000 0.214 2 D C 0.558 176.944 176.300 0.142 0.000 1.063 2 D CA 0.023 54.093 54.000 0.117 0.000 0.847 2 D CB -0.011 40.851 40.800 0.103 0.000 0.933 2 D HN 0.674 nan 8.370 nan 0.000 0.513 3 R N -0.931 119.653 120.500 0.141 0.000 2.740 3 R HA 0.634 4.972 4.340 -0.003 0.000 0.273 3 R C -1.923 174.479 176.300 0.170 0.000 0.998 3 R CA -1.128 55.081 56.100 0.183 0.000 0.900 3 R CB 1.235 31.656 30.300 0.202 0.000 1.223 3 R HN -0.001 nan 8.270 nan 0.000 0.466 4 L N 2.213 123.562 121.223 0.210 0.000 2.372 4 L HA 0.459 4.798 4.340 -0.003 0.000 0.274 4 L C -1.328 175.670 176.870 0.214 0.000 0.988 4 L CA -0.576 54.374 54.840 0.183 0.000 0.833 4 L CB 1.814 43.982 42.059 0.182 0.000 1.236 4 L HN 0.640 nan 8.230 nan 0.000 0.410 5 N N 3.221 122.025 118.700 0.173 0.000 2.503 5 N HA 0.417 5.155 4.740 -0.003 0.000 0.267 5 N C -0.065 175.550 175.510 0.174 0.000 1.214 5 N CA -0.028 53.133 53.050 0.186 0.000 0.959 5 N CB 1.347 39.902 38.487 0.114 0.000 1.142 5 N HN 0.791 nan 8.380 nan 0.000 0.455 6 A N 0.342 123.287 122.820 0.207 0.000 2.565 6 A HA 0.385 4.704 4.320 -0.003 0.000 0.237 6 A C 1.379 179.041 177.584 0.130 0.000 1.053 6 A CA 0.817 52.966 52.037 0.187 0.000 0.755 6 A CB -0.695 18.459 19.000 0.257 0.000 0.980 6 A HN 0.976 nan 8.150 nan 0.000 0.506 7 G N 1.374 110.238 108.800 0.106 0.000 2.194 7 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.236 7 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.236 7 G C 0.285 175.225 174.900 0.066 0.000 0.987 7 G CA 0.534 45.679 45.100 0.076 0.000 0.635 7 G HN 0.761 nan 8.290 nan 0.000 0.520 8 K N 0.582 121.030 120.400 0.080 0.000 2.185 8 K HA 0.811 5.129 4.320 -0.003 0.000 0.240 8 K C 0.173 176.822 176.600 0.081 0.000 0.983 8 K CA 0.182 56.513 56.287 0.073 0.000 0.873 8 K CB 1.819 34.367 32.500 0.079 0.000 1.118 8 K HN 0.701 nan 8.250 nan 0.000 0.441 9 S N -0.103 115.640 115.700 0.072 0.000 2.588 9 S HA 0.607 5.075 4.470 -0.003 0.000 0.275 9 S C -0.715 173.927 174.600 0.069 0.000 1.130 9 S CA -1.012 57.234 58.200 0.077 0.000 0.855 9 S CB 1.079 64.321 63.200 0.069 0.000 1.116 9 S HN 0.378 nan 8.310 nan 0.000 0.472 10 L N 2.056 123.320 121.223 0.068 0.000 2.296 10 L HA 0.640 4.979 4.340 -0.003 0.000 0.286 10 L C 1.096 177.989 176.870 0.039 0.000 1.023 10 L CA -0.732 54.139 54.840 0.051 0.000 0.812 10 L CB 1.382 43.468 42.059 0.045 0.000 1.223 10 L HN 1.045 nan 8.230 nan 0.000 0.421 11 G N 1.745 110.564 108.800 0.031 0.000 2.611 11 G HA2 0.448 4.406 3.960 -0.003 0.000 0.273 11 G HA3 0.448 4.406 3.960 -0.003 0.000 0.273 11 G C -0.022 174.886 174.900 0.014 0.000 1.305 11 G CA -0.340 44.775 45.100 0.024 0.000 1.010 11 G HN 0.764 nan 8.290 nan 0.000 0.509 12 A N -1.348 121.479 122.820 0.011 0.000 2.546 12 A HA 0.501 4.819 4.320 -0.003 0.000 0.243 12 A C 1.625 179.210 177.584 0.003 0.000 1.063 12 A CA 1.242 53.280 52.037 0.003 0.000 0.757 12 A CB -0.535 18.467 19.000 0.004 0.000 0.991 12 A HN 2.563 nan 8.150 nan 0.000 0.503 13 G N 1.732 110.531 108.800 -0.002 0.000 2.179 13 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.260 13 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.260 13 G C 0.882 175.787 174.900 0.008 0.000 0.977 13 G CA 0.586 45.687 45.100 0.002 0.000 0.641 13 G HN 1.955 nan 8.290 nan 0.000 0.533 14 G N -0.135 108.670 108.800 0.009 0.000 2.503 14 G HA2 0.708 4.667 3.960 -0.003 0.000 0.257 14 G HA3 0.708 4.667 3.960 -0.003 0.000 0.257 14 G C 0.191 175.105 174.900 0.024 0.000 1.214 14 G CA 1.071 46.184 45.100 0.022 0.000 0.839 14 G HN 1.769 nan 8.290 nan 0.000 0.559 15 S N 0.251 115.983 115.700 0.053 0.000 2.565 15 S HA 0.633 5.101 4.470 -0.003 0.000 0.269 15 S C -0.952 173.727 174.600 0.132 0.000 1.153 15 S CA -0.980 57.271 58.200 0.084 0.000 0.835 15 S CB 1.302 64.556 63.200 0.090 0.000 1.122 15 S HN 0.546 nan 8.310 nan 0.000 0.462 16 L N 1.382 122.730 121.223 0.208 0.000 2.334 16 L HA 0.876 5.214 4.340 -0.003 0.000 0.275 16 L C 0.243 177.240 176.870 0.212 0.000 1.036 16 L CA -0.744 54.227 54.840 0.219 0.000 0.807 16 L CB 1.567 43.798 42.059 0.286 0.000 1.231 16 L HN 1.029 nan 8.230 nan 0.000 0.438 17 A N 2.197 125.114 122.820 0.163 0.000 2.454 17 A HA 0.818 5.136 4.320 -0.003 0.000 0.302 17 A C -1.042 176.621 177.584 0.131 0.000 1.079 17 A CA -0.397 51.730 52.037 0.150 0.000 0.731 17 A CB 2.188 21.250 19.000 0.104 0.000 1.299 17 A HN 0.618 nan 8.150 nan 0.000 0.413 18 E N 0.551 120.827 120.200 0.126 0.000 2.499 18 E HA 0.446 4.794 4.350 -0.003 0.000 0.327 18 E C 0.421 177.007 176.600 -0.024 0.000 0.929 18 E CA 0.850 57.303 56.400 0.089 0.000 0.788 18 E CB 0.834 30.635 29.700 0.169 0.000 1.452 18 E HN 2.060 nan 8.360 nan 0.000 0.387 19 G N 6.298 115.057 108.800 -0.069 0.000 2.583 19 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.292 19 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.292 19 G C -1.388 173.415 174.900 -0.162 0.000 1.203 19 G CA 0.296 45.298 45.100 -0.162 0.000 0.987 19 G HN 0.498 nan 8.290 nan 0.000 0.554 20 P HA 0.209 nan 4.420 nan 0.000 0.257 20 P C -0.224 177.091 177.300 0.025 0.000 1.281 20 P CA 0.335 63.352 63.100 -0.138 0.000 0.826 20 P CB -0.042 31.567 31.700 -0.152 0.000 1.237 21 Y N 0.585 120.937 120.300 0.086 0.000 2.313 21 Y HA 0.441 4.990 4.550 -0.000 0.000 0.332 21 Y C 0.449 176.439 175.900 0.151 0.000 1.071 21 Y CA -1.434 56.737 58.100 0.119 0.000 1.169 21 Y CB 1.221 39.734 38.460 0.089 0.000 1.192 21 Y HN -0.201 nan 8.280 nan 0.000 0.487 22 L N 4.869 126.326 121.223 0.390 0.000 2.409 22 L HA 0.499 4.837 4.340 -0.003 0.000 0.272 22 L C -1.959 175.172 176.870 0.434 0.000 0.980 22 L CA -0.690 54.356 54.840 0.344 0.000 0.826 22 L CB 1.248 43.472 42.059 0.274 0.000 1.268 22 L HN 0.523 nan 8.230 nan 0.000 0.407 23 F N 6.845 126.907 119.950 0.186 0.000 2.382 23 F HA 0.648 5.173 4.527 -0.003 0.000 0.361 23 F C -0.957 174.931 175.800 0.147 0.000 1.109 23 F CA -0.752 57.341 58.000 0.154 0.000 1.031 23 F CB 1.051 40.114 39.000 0.105 0.000 1.234 23 F HN 0.438 nan 8.300 nan 0.000 0.445 24 I N 7.212 127.698 120.570 -0.139 0.000 2.545 24 I HA 0.422 4.590 4.170 -0.003 0.000 0.292 24 I C -1.181 174.813 176.117 -0.204 0.000 1.040 24 I CA -1.179 60.064 61.300 -0.095 0.000 1.068 24 I CB 1.757 39.802 38.000 0.076 0.000 1.251 24 I HN 0.633 nan 8.210 nan 0.000 0.424 25 M N 7.319 126.824 119.600 -0.159 0.000 2.201 25 M HA 0.306 4.784 4.480 -0.003 0.000 0.345 25 M C -0.639 175.623 176.300 -0.063 0.000 1.352 25 M CA 0.390 55.612 55.300 -0.131 0.000 1.218 25 M CB 0.100 32.647 32.600 -0.089 0.000 1.512 25 M HN 0.508 nan 8.290 nan 0.000 0.447 26 Q N 2.434 122.200 119.800 -0.057 0.000 2.368 26 Q HA 0.147 4.485 4.340 -0.003 0.000 0.237 26 Q C 1.185 177.172 176.000 -0.022 0.000 0.987 26 Q CA -0.250 55.541 55.803 -0.020 0.000 0.896 26 Q CB 0.684 29.423 28.738 0.002 0.000 1.241 26 Q HN 0.786 nan 8.270 nan 0.000 0.485 27 N N 1.597 120.291 118.700 -0.010 0.000 2.364 27 N HA -0.198 4.540 4.740 -0.003 0.000 0.183 27 N C 0.559 176.062 175.510 -0.011 0.000 1.022 27 N CA 1.519 54.564 53.050 -0.008 0.000 0.883 27 N CB -0.063 38.422 38.487 -0.004 0.000 0.965 27 N HN 0.650 nan 8.380 nan 0.000 0.438 28 D N -0.271 120.121 120.400 -0.015 0.000 2.336 28 D HA -0.017 4.622 4.640 -0.003 0.000 0.229 28 D C 0.710 176.990 176.300 -0.033 0.000 1.061 28 D CA -0.280 53.708 54.000 -0.020 0.000 0.875 28 D CB -0.836 39.954 40.800 -0.017 0.000 0.904 28 D HN 0.375 nan 8.370 nan 0.000 0.525 29 c N -0.448 118.130 118.600 -0.038 0.000 4.784 29 c HA -0.214 4.354 4.570 -0.003 0.000 0.261 29 c C 0.323 174.355 174.090 -0.096 0.000 1.492 29 c CA 0.306 56.603 56.329 -0.052 0.000 1.622 29 c CB -2.963 39.526 42.510 -0.035 0.000 1.855 29 c HN 0.672 nan 8.230 nan 0.000 0.662 30 N N 0.107 118.744 118.700 -0.106 0.000 2.514 30 N HA 0.485 5.223 4.740 -0.003 0.000 0.277 30 N C -0.461 174.933 175.510 -0.194 0.000 1.126 30 N CA -0.445 52.506 53.050 -0.165 0.000 0.978 30 N CB 0.507 38.912 38.487 -0.138 0.000 1.106 30 N HN 0.422 nan 8.380 nan 0.000 0.461 31 L N 5.199 126.249 121.223 -0.288 0.000 2.262 31 L HA 0.427 4.765 4.340 -0.003 0.000 0.288 31 L C -1.228 175.513 176.870 -0.215 0.000 1.035 31 L CA -0.379 54.278 54.840 -0.305 0.000 0.820 31 L CB 0.965 42.808 42.059 -0.359 0.000 1.204 31 L HN 0.193 nan 8.230 nan 0.000 0.424 32 V N 5.749 125.550 119.914 -0.188 0.000 2.656 32 V HA 0.445 4.563 4.120 -0.003 0.000 0.307 32 V C -0.621 175.498 176.094 0.042 0.000 1.051 32 V CA -0.784 61.447 62.300 -0.115 0.000 0.893 32 V CB 1.846 33.488 31.823 -0.303 0.000 0.999 32 V HN 0.617 nan 8.190 nan 0.000 0.426 33 L N 5.207 126.560 121.223 0.217 0.000 2.264 33 L HA 0.585 4.923 4.340 -0.003 0.000 0.289 33 L C -1.162 175.682 176.870 -0.045 0.000 1.044 33 L CA 0.056 55.066 54.840 0.284 0.000 0.807 33 L CB 0.544 42.806 42.059 0.337 0.000 1.192 33 L HN 0.546 nan 8.230 nan 0.000 0.425 34 Y N 2.952 123.374 120.300 0.202 0.000 2.342 34 Y HA 0.361 4.911 4.550 -0.001 0.000 0.334 34 Y C 0.069 176.083 175.900 0.191 0.000 1.067 34 Y CA -0.518 57.676 58.100 0.157 0.000 1.128 34 Y CB 1.348 39.887 38.460 0.132 0.000 1.200 34 Y HN 0.520 nan 8.280 nan 0.000 0.464 35 D N 3.962 124.554 120.400 0.319 0.000 2.467 35 D HA 0.139 4.778 4.640 -0.003 0.000 0.220 35 D C 0.545 177.021 176.300 0.293 0.000 1.103 35 D CA 0.313 54.523 54.000 0.351 0.000 0.886 35 D CB 0.101 41.036 40.800 0.225 0.000 1.025 35 D HN 0.723 nan 8.370 nan 0.000 0.514 36 N N 3.542 122.399 118.700 0.263 0.000 1.911 36 N HA -0.325 4.414 4.740 -0.003 0.000 0.160 36 N C 0.643 176.237 175.510 0.139 0.000 0.585 36 N CA 2.361 55.501 53.050 0.149 0.000 1.293 36 N CB -1.087 37.462 38.487 0.102 0.000 1.355 36 N HN 0.574 nan 8.380 nan 0.000 0.425 37 N N 0.767 119.544 118.700 0.129 0.000 2.254 37 N HA 0.048 4.786 4.740 -0.003 0.000 0.190 37 N C -0.076 175.595 175.510 0.268 0.000 1.107 37 N CA 0.195 53.314 53.050 0.115 0.000 0.869 37 N CB 0.148 38.668 38.487 0.056 0.000 0.983 37 N HN 0.449 nan 8.380 nan 0.000 0.487 38 R N 1.077 121.738 120.500 0.268 0.000 2.221 38 R HA 0.443 4.781 4.340 -0.003 0.000 0.327 38 R C -0.503 175.919 176.300 0.203 0.000 1.033 38 R CA -0.373 55.854 56.100 0.212 0.000 0.887 38 R CB 1.200 31.579 30.300 0.131 0.000 1.057 38 R HN 0.153 nan 8.270 nan 0.000 0.455 39 A N 3.283 126.144 122.820 0.070 0.000 2.451 39 A HA 0.169 4.487 4.320 -0.003 0.000 0.266 39 A C 1.096 178.628 177.584 -0.085 0.000 1.119 39 A CA -0.415 51.485 52.037 -0.229 0.000 0.786 39 A CB 0.301 19.136 19.000 -0.275 0.000 1.061 39 A HN 0.719 nan 8.150 nan 0.000 0.503 40 V N -0.523 119.361 119.914 -0.050 0.000 3.645 40 V HA 0.447 4.565 4.120 -0.003 0.000 0.275 40 V C 0.061 176.227 176.094 0.119 0.000 1.356 40 V CA -0.028 62.288 62.300 0.026 0.000 1.051 40 V CB -0.887 30.951 31.823 0.025 0.000 0.828 40 V HN 0.859 nan 8.190 nan 0.000 0.441 41 W N -0.135 121.101 121.300 -0.107 0.000 3.372 41 W HA 0.756 5.411 4.660 -0.008 0.000 0.315 41 W C -1.192 175.275 176.519 -0.086 0.000 1.223 41 W CA 0.056 57.363 57.345 -0.064 0.000 1.202 41 W CB 1.669 31.117 29.460 -0.020 0.000 1.367 41 W HN 0.151 nan 8.180 nan 0.000 0.531 42 A N 2.297 124.589 122.820 -0.881 0.000 2.549 42 A HA 0.495 4.814 4.320 -0.003 0.000 0.297 42 A C 0.435 177.156 177.584 -1.439 0.000 1.061 42 A CA 0.012 51.519 52.037 -0.883 0.000 0.690 42 A CB 1.364 20.077 19.000 -0.478 0.000 1.287 42 A HN 1.089 nan 8.150 nan 0.000 0.402 43 S N 0.753 115.754 115.700 -1.166 0.000 2.423 43 S HA 0.277 4.745 4.470 -0.003 0.000 0.231 43 S C 1.445 175.671 174.600 -0.623 0.000 1.014 43 S CA 1.297 58.834 58.200 -1.106 0.000 0.965 43 S CB -0.320 62.098 63.200 -1.302 0.000 0.785 43 S HN 2.795 nan 8.310 nan 0.000 0.495 44 G N 1.213 109.735 108.800 -0.463 0.000 2.182 44 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.248 44 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.248 44 G C 0.413 175.207 174.900 -0.176 0.000 1.042 44 G CA 0.563 45.504 45.100 -0.265 0.000 0.775 44 G HN 1.195 nan 8.290 nan 0.000 0.501 45 T N -1.385 113.047 114.554 -0.203 0.000 3.176 45 T HA 0.284 4.633 4.350 -0.003 0.000 0.263 45 T C 0.758 175.400 174.700 -0.096 0.000 1.021 45 T CA 0.173 62.201 62.100 -0.119 0.000 0.905 45 T CB -0.023 68.775 68.868 -0.116 0.000 1.057 45 T HN 0.723 nan 8.240 nan 0.000 0.558 46 N N 1.771 120.409 118.700 -0.104 0.000 2.458 46 N HA 0.219 4.957 4.740 -0.003 0.000 0.258 46 N C 1.355 176.836 175.510 -0.047 0.000 1.219 46 N CA 0.822 53.828 53.050 -0.072 0.000 0.902 46 N CB 0.448 38.893 38.487 -0.070 0.000 1.076 46 N HN 0.461 nan 8.380 nan 0.000 0.455 47 G N 1.580 110.360 108.800 -0.034 0.000 2.189 47 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.267 47 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.267 47 G C 1.005 175.894 174.900 -0.017 0.000 0.975 47 G CA 0.587 45.674 45.100 -0.022 0.000 0.644 47 G HN 0.571 nan 8.290 nan 0.000 0.537 48 K N 0.278 120.665 120.400 -0.020 0.000 2.211 48 K HA 0.545 4.863 4.320 -0.003 0.000 0.203 48 K C 1.342 177.940 176.600 -0.003 0.000 1.050 48 K CA 1.530 57.810 56.287 -0.010 0.000 0.945 48 K CB -0.250 32.245 32.500 -0.009 0.000 0.732 48 K HN 1.532 nan 8.250 nan 0.000 0.451 49 A N -0.682 122.136 122.820 -0.003 0.000 2.540 49 A HA 0.575 4.893 4.320 -0.003 0.000 0.291 49 A C -1.146 176.440 177.584 0.003 0.000 1.083 49 A CA -0.425 51.615 52.037 0.005 0.000 0.650 49 A CB 0.647 19.656 19.000 0.014 0.000 1.292 49 A HN 0.076 nan 8.150 nan 0.000 0.435 50 S N 0.114 115.819 115.700 0.009 0.000 2.634 50 S HA 0.682 5.151 4.470 -0.003 0.000 0.296 50 S C -0.207 174.401 174.600 0.015 0.000 1.104 50 S CA -0.352 57.852 58.200 0.008 0.000 0.920 50 S CB 1.306 64.509 63.200 0.006 0.000 1.111 50 S HN 1.272 nan 8.310 nan 0.000 0.493 51 N N -0.718 117.989 118.700 0.012 0.000 2.727 51 N HA -0.139 4.599 4.740 -0.003 0.000 0.249 51 N C -0.543 174.985 175.510 0.029 0.000 1.048 51 N CA 0.720 53.780 53.050 0.017 0.000 0.714 51 N CB -2.316 36.182 38.487 0.018 0.000 0.959 51 N HN 0.703 nan 8.380 nan 0.000 0.544 52 c N 0.709 119.324 118.600 0.025 0.000 2.652 52 c HA 0.602 5.170 4.570 -0.003 0.000 0.412 52 c C 1.390 175.506 174.090 0.042 0.000 1.294 52 c CA -0.807 55.545 56.329 0.038 0.000 2.127 52 c CB -0.514 42.005 42.510 0.016 0.000 2.691 52 c HN 0.487 nan 8.230 nan 0.000 0.615 53 I N 0.894 121.511 120.570 0.078 0.000 2.785 53 I HA 0.757 4.925 4.170 -0.003 0.000 0.302 53 I C -0.885 175.296 176.117 0.107 0.000 1.069 53 I CA -0.853 60.495 61.300 0.080 0.000 1.045 53 I CB 1.204 39.256 38.000 0.086 0.000 1.236 53 I HN 0.427 nan 8.210 nan 0.000 0.429 54 L N 3.992 125.263 121.223 0.080 0.000 2.282 54 L HA 0.632 4.971 4.340 -0.003 0.000 0.288 54 L C -0.506 176.444 176.870 0.133 0.000 1.033 54 L CA -0.133 54.761 54.840 0.092 0.000 0.807 54 L CB 0.904 42.986 42.059 0.038 0.000 1.209 54 L HN 0.818 nan 8.230 nan 0.000 0.423 55 K N 4.853 125.360 120.400 0.178 0.000 2.413 55 K HA 0.491 4.809 4.320 -0.003 0.000 0.257 55 K C -0.874 175.807 176.600 0.134 0.000 0.946 55 K CA -0.585 55.809 56.287 0.179 0.000 0.823 55 K CB 1.396 34.061 32.500 0.275 0.000 1.109 55 K HN 0.646 nan 8.250 nan 0.000 0.427 56 M N 4.350 124.017 119.600 0.112 0.000 2.201 56 M HA 0.203 4.681 4.480 -0.003 0.000 0.345 56 M C -0.862 175.487 176.300 0.082 0.000 1.352 56 M CA 0.417 55.771 55.300 0.089 0.000 1.218 56 M CB 0.502 33.174 32.600 0.120 0.000 1.512 56 M HN 0.580 nan 8.290 nan 0.000 0.447 57 Q N 2.969 122.794 119.800 0.042 0.000 2.312 57 Q HA 0.268 4.606 4.340 -0.003 0.000 0.236 57 Q C 0.567 176.592 176.000 0.041 0.000 0.965 57 Q CA -0.357 55.472 55.803 0.043 0.000 0.894 57 Q CB 1.005 29.759 28.738 0.027 0.000 1.225 57 Q HN 0.639 nan 8.270 nan 0.000 0.478 58 R N 1.049 121.595 120.500 0.076 0.000 2.328 58 R HA -0.109 4.229 4.340 -0.003 0.000 0.207 58 R C 0.723 177.115 176.300 0.152 0.000 1.056 58 R CA 1.066 57.252 56.100 0.144 0.000 1.016 58 R CB 0.072 30.442 30.300 0.118 0.000 0.872 58 R HN 0.651 nan 8.270 nan 0.000 0.471 59 D N -1.159 119.236 120.400 -0.008 0.000 2.349 59 D HA 0.033 4.672 4.640 -0.003 0.000 0.214 59 D C 1.098 177.086 176.300 -0.520 0.000 1.063 59 D CA 0.745 54.685 54.000 -0.100 0.000 0.847 59 D CB 0.479 41.243 40.800 -0.060 0.000 0.933 59 D HN 0.215 nan 8.370 nan 0.000 0.513 60 G N 0.500 108.802 108.800 -0.831 0.000 2.175 60 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.244 60 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.244 60 G C 0.055 174.648 174.900 -0.511 0.000 0.982 60 G CA -0.166 44.218 45.100 -1.193 0.000 0.641 60 G HN 0.442 nan 8.290 nan 0.000 0.527 61 N N 0.319 118.818 118.700 -0.335 0.000 2.444 61 N HA 0.529 5.267 4.740 -0.003 0.000 0.271 61 N C -0.238 175.150 175.510 -0.204 0.000 1.069 61 N CA -0.432 52.460 53.050 -0.262 0.000 0.965 61 N CB 1.152 39.519 38.487 -0.201 0.000 1.092 61 N HN 0.274 nan 8.380 nan 0.000 0.476 62 L N 4.364 125.433 121.223 -0.256 0.000 2.265 62 L HA 0.470 4.809 4.340 -0.003 0.000 0.288 62 L C -1.057 175.776 176.870 -0.062 0.000 1.058 62 L CA -0.293 54.471 54.840 -0.127 0.000 0.809 62 L CB 0.876 42.829 42.059 -0.176 0.000 1.179 62 L HN 0.241 nan 8.230 nan 0.000 0.429 63 V N 6.391 126.314 119.914 0.015 0.000 2.686 63 V HA 0.432 4.550 4.120 -0.003 0.000 0.306 63 V C -0.085 175.992 176.094 -0.028 0.000 1.065 63 V CA -0.673 61.584 62.300 -0.071 0.000 0.894 63 V CB 1.876 33.521 31.823 -0.295 0.000 1.004 63 V HN 0.545 nan 8.190 nan 0.000 0.424 64 I N 4.663 125.243 120.570 0.016 0.000 2.352 64 I HA 0.383 4.551 4.170 -0.003 0.000 0.290 64 I C -0.872 175.136 176.117 -0.181 0.000 1.036 64 I CA -0.165 61.134 61.300 -0.002 0.000 1.336 64 I CB 0.566 38.600 38.000 0.057 0.000 1.407 64 I HN 0.511 nan 8.210 nan 0.000 0.497 65 Y N 3.910 124.241 120.300 0.052 0.000 2.446 65 Y HA 0.418 4.968 4.550 -0.001 0.000 0.338 65 Y C 0.421 176.335 175.900 0.024 0.000 1.055 65 Y CA -0.535 57.586 58.100 0.034 0.000 1.101 65 Y CB 2.058 40.532 38.460 0.023 0.000 1.221 65 Y HN 0.415 nan 8.280 nan 0.000 0.460 66 S N 2.181 117.993 115.700 0.187 0.000 2.733 66 S HA 0.603 5.072 4.470 -0.003 0.000 0.307 66 S C 0.275 174.941 174.600 0.111 0.000 1.127 66 S CA 0.172 58.439 58.200 0.112 0.000 1.097 66 S CB -0.171 63.068 63.200 0.065 0.000 1.003 66 S HN 1.252 nan 8.310 nan 0.000 0.477 67 G N 4.195 113.046 108.800 0.085 0.000 2.583 67 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.292 67 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.292 67 G C 0.978 175.921 174.900 0.072 0.000 1.203 67 G CA 0.681 45.815 45.100 0.057 0.000 0.987 67 G HN 1.772 nan 8.290 nan 0.000 0.554 68 S N 0.375 116.113 115.700 0.063 0.000 2.575 68 S HA 0.296 4.764 4.470 -0.003 0.000 0.215 68 S C 0.979 175.698 174.600 0.197 0.000 0.966 68 S CA 0.518 58.755 58.200 0.062 0.000 0.911 68 S CB 0.183 63.393 63.200 0.016 0.000 0.780 68 S HN 0.712 nan 8.310 nan 0.000 0.514 69 R N 1.798 122.415 120.500 0.196 0.000 2.308 69 R HA 0.599 4.938 4.340 -0.003 0.000 0.305 69 R C -0.246 176.152 176.300 0.163 0.000 1.053 69 R CA -0.029 56.169 56.100 0.164 0.000 0.957 69 R CB 0.971 31.321 30.300 0.083 0.000 1.022 69 R HN 0.329 nan 8.270 nan 0.000 0.461 70 A N 4.038 126.871 122.820 0.022 0.000 2.409 70 A HA 0.173 4.491 4.320 -0.003 0.000 0.267 70 A C 0.961 178.479 177.584 -0.111 0.000 1.127 70 A CA -0.259 51.630 52.037 -0.247 0.000 0.795 70 A CB 0.411 19.237 19.000 -0.289 0.000 1.061 70 A HN 0.702 nan 8.150 nan 0.000 0.502 71 M N 0.609 120.156 119.600 -0.089 0.000 2.534 71 M HA 0.165 4.643 4.480 -0.003 0.000 0.263 71 M C -0.156 176.211 176.300 0.113 0.000 1.152 71 M CA 0.818 56.128 55.300 0.017 0.000 1.145 71 M CB -0.318 32.302 32.600 0.033 0.000 1.333 71 M HN 0.835 nan 8.290 nan 0.000 0.477 72 W N -0.140 121.064 121.300 -0.160 0.000 3.645 72 W HA 0.539 5.195 4.660 -0.006 0.000 0.285 72 W C -2.148 174.270 176.519 -0.169 0.000 1.266 72 W CA -0.775 56.493 57.345 -0.127 0.000 1.212 72 W CB 0.800 30.206 29.460 -0.090 0.000 1.306 72 W HN -0.025 nan 8.180 nan 0.000 0.552 73 A N 2.289 124.568 122.820 -0.901 0.000 2.475 73 A HA 0.541 4.859 4.320 -0.003 0.000 0.301 73 A C 0.460 177.175 177.584 -1.448 0.000 1.059 73 A CA -0.015 51.478 52.037 -0.907 0.000 0.710 73 A CB 1.529 20.228 19.000 -0.502 0.000 1.288 73 A HN 1.116 nan 8.150 nan 0.000 0.408 74 S N 0.869 115.886 115.700 -1.139 0.000 2.481 74 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 74 S C 0.577 174.871 174.600 -0.509 0.000 0.996 74 S CA 0.962 58.578 58.200 -0.972 0.000 0.942 74 S CB -0.789 61.748 63.200 -1.105 0.000 0.768 74 S HN 0.963 nan 8.310 nan 0.000 0.520 75 N N 1.356 119.801 118.700 -0.425 0.000 2.740 75 N HA -0.126 4.612 4.740 -0.003 0.000 0.248 75 N C -0.764 174.654 175.510 -0.153 0.000 1.062 75 N CA 0.749 53.650 53.050 -0.249 0.000 0.704 75 N CB -1.621 36.744 38.487 -0.204 0.000 0.968 75 N HN 0.751 nan 8.380 nan 0.000 0.547 76 T N -2.631 111.815 114.554 -0.179 0.000 3.427 76 T HA 0.230 4.579 4.350 -0.003 0.000 0.306 76 T C -0.323 174.287 174.700 -0.150 0.000 1.733 76 T CA -0.689 61.344 62.100 -0.111 0.000 1.599 76 T CB 0.248 69.071 68.868 -0.076 0.000 0.964 76 T HN 0.237 nan 8.240 nan 0.000 0.701 77 N N 1.643 120.272 118.700 -0.118 0.000 2.458 77 N HA 0.375 5.114 4.740 -0.003 0.000 0.270 77 N C 0.262 175.731 175.510 -0.068 0.000 1.102 77 N CA -0.619 52.365 53.050 -0.111 0.000 0.967 77 N CB 0.744 39.180 38.487 -0.085 0.000 1.078 77 N HN 0.472 nan 8.380 nan 0.000 0.471 78 R N 1.029 121.488 120.500 -0.069 0.000 3.482 78 R HA 0.369 4.708 4.340 -0.003 0.000 0.231 78 R C -0.659 175.666 176.300 0.042 0.000 1.451 78 R CA -0.712 55.401 56.100 0.022 0.000 0.961 78 R CB 0.472 30.839 30.300 0.113 0.000 1.579 78 R HN 0.510 nan 8.270 nan 0.000 0.491 79 Q N 0.966 120.842 119.800 0.126 0.000 2.333 79 Q HA 0.299 4.637 4.340 -0.003 0.000 0.266 79 Q C -1.049 175.071 176.000 0.200 0.000 1.053 79 Q CA -0.942 54.930 55.803 0.116 0.000 0.890 79 Q CB 0.733 29.523 28.738 0.087 0.000 1.337 79 Q HN 0.348 nan 8.270 nan 0.000 0.474 80 D N 0.600 121.086 120.400 0.144 0.000 2.531 80 D HA 0.278 4.917 4.640 -0.003 0.000 0.239 80 D C 0.115 176.525 176.300 0.182 0.000 1.144 80 D CA 0.932 55.032 54.000 0.165 0.000 0.869 80 D CB 0.567 41.424 40.800 0.095 0.000 1.160 80 D HN 0.677 nan 8.370 nan 0.000 0.484 81 G N 1.591 110.536 108.800 0.241 0.000 2.664 81 G HA2 0.137 4.095 3.960 -0.003 0.000 0.303 81 G HA3 0.137 4.095 3.960 -0.003 0.000 0.303 81 G C -0.671 174.209 174.900 -0.032 0.000 1.243 81 G CA -0.682 44.426 45.100 0.013 0.000 0.826 81 G HN 0.373 nan 8.290 nan 0.000 0.498 82 N N 0.754 119.299 118.700 -0.257 0.000 2.806 82 N HA 0.286 5.025 4.740 -0.003 0.000 0.315 82 N C -1.033 174.445 175.510 -0.052 0.000 1.738 82 N CA -0.070 52.932 53.050 -0.080 0.000 0.993 82 N CB 0.752 39.218 38.487 -0.034 0.000 1.324 82 N HN 0.330 nan 8.380 nan 0.000 0.493 83 Y N 0.921 121.314 120.300 0.155 0.000 2.357 83 Y HA 0.208 4.756 4.550 -0.003 0.000 0.340 83 Y C 0.453 176.518 175.900 0.276 0.000 1.260 83 Y CA -0.341 57.854 58.100 0.159 0.000 1.425 83 Y CB 0.341 38.842 38.460 0.070 0.000 1.326 83 Y HN 0.221 nan 8.280 nan 0.000 0.580 84 Y N -0.540 119.927 120.300 0.278 0.000 2.552 84 Y HA 0.619 5.168 4.550 -0.001 0.000 0.337 84 Y C -2.015 174.010 175.900 0.207 0.000 1.094 84 Y CA -1.942 56.282 58.100 0.207 0.000 1.028 84 Y CB 0.655 39.209 38.460 0.158 0.000 1.321 84 Y HN 0.511 nan 8.280 nan 0.000 0.456 85 L N 4.614 125.990 121.223 0.255 0.000 2.289 85 L HA 0.724 5.062 4.340 -0.003 0.000 0.285 85 L C -1.188 175.820 176.870 0.229 0.000 1.049 85 L CA -0.699 54.234 54.840 0.155 0.000 0.804 85 L CB 1.094 43.245 42.059 0.153 0.000 1.195 85 L HN 0.846 nan 8.230 nan 0.000 0.428 86 I N 4.975 125.640 120.570 0.158 0.000 2.533 86 I HA 0.338 4.507 4.170 -0.003 0.000 0.290 86 I C -1.461 174.683 176.117 0.044 0.000 1.056 86 I CA -0.980 60.436 61.300 0.194 0.000 1.057 86 I CB 1.818 40.035 38.000 0.361 0.000 1.240 86 I HN 0.618 nan 8.210 nan 0.000 0.423 87 L N 7.894 129.142 121.223 0.041 0.000 2.295 87 L HA 0.377 4.715 4.340 -0.003 0.000 0.288 87 L C -0.216 176.691 176.870 0.062 0.000 1.079 87 L CA 0.440 55.271 54.840 -0.014 0.000 0.830 87 L CB 0.475 42.563 42.059 0.049 0.000 1.200 87 L HN 0.603 nan 8.230 nan 0.000 0.438 88 Q N 3.594 123.412 119.800 0.030 0.000 2.368 88 Q HA 0.181 4.519 4.340 -0.003 0.000 0.237 88 Q C 0.975 177.044 176.000 0.115 0.000 0.987 88 Q CA -0.251 55.598 55.803 0.077 0.000 0.896 88 Q CB 1.077 29.849 28.738 0.056 0.000 1.241 88 Q HN 0.679 nan 8.270 nan 0.000 0.485 89 R N 0.757 121.331 120.500 0.124 0.000 2.200 89 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 89 R C 0.499 176.915 176.300 0.193 0.000 1.127 89 R CA 1.855 58.050 56.100 0.158 0.000 0.989 89 R CB -0.221 30.137 30.300 0.096 0.000 0.869 89 R HN 0.581 nan 8.270 nan 0.000 0.459 90 D N 0.039 120.500 120.400 0.103 0.000 2.325 90 D HA -0.007 4.631 4.640 -0.003 0.000 0.225 90 D C 0.671 176.941 176.300 -0.050 0.000 1.096 90 D CA -0.277 53.756 54.000 0.056 0.000 0.844 90 D CB 0.003 40.813 40.800 0.017 0.000 0.925 90 D HN 0.400 nan 8.370 nan 0.000 0.513 91 R N -1.568 118.861 120.500 -0.118 0.000 3.840 91 R HA -0.188 4.150 4.340 -0.003 0.000 0.464 91 R C -0.388 175.712 176.300 -0.334 0.000 0.986 91 R CA 0.669 56.486 56.100 -0.471 0.000 1.305 91 R CB -1.767 28.061 30.300 -0.787 0.000 1.950 91 R HN 0.213 nan 8.270 nan 0.000 0.526 92 N N 0.305 118.867 118.700 -0.229 0.000 2.525 92 N HA 0.237 4.976 4.740 -0.003 0.000 0.271 92 N C -0.812 174.518 175.510 -0.300 0.000 1.194 92 N CA 0.150 53.036 53.050 -0.274 0.000 0.964 92 N CB 1.184 39.539 38.487 -0.221 0.000 1.126 92 N HN 0.075 nan 8.380 nan 0.000 0.452 93 V N 2.959 122.611 119.914 -0.437 0.000 2.384 93 V HA 0.475 4.594 4.120 -0.003 0.000 0.287 93 V C -0.228 175.647 176.094 -0.366 0.000 1.020 93 V CA -0.645 61.382 62.300 -0.456 0.000 0.850 93 V CB 1.468 32.808 31.823 -0.805 0.000 0.987 93 V HN 0.340 nan 8.190 nan 0.000 0.436 94 V N 5.973 125.741 119.914 -0.244 0.000 2.789 94 V HA 0.541 4.660 4.120 -0.003 0.000 0.311 94 V C -0.449 175.502 176.094 -0.240 0.000 1.073 94 V CA -0.614 61.496 62.300 -0.317 0.000 0.921 94 V CB 2.393 33.879 31.823 -0.561 0.000 1.009 94 V HN 0.683 nan 8.190 nan 0.000 0.426 95 I N 3.824 124.296 120.570 -0.163 0.000 2.321 95 I HA 0.444 4.612 4.170 -0.003 0.000 0.291 95 I C -1.042 174.872 176.117 -0.339 0.000 0.998 95 I CA -0.342 60.869 61.300 -0.148 0.000 1.227 95 I CB 0.933 38.947 38.000 0.023 0.000 1.368 95 I HN 0.498 nan 8.210 nan 0.000 0.466 96 Y N 3.944 124.050 120.300 -0.323 0.000 2.420 96 Y HA 0.303 4.852 4.550 -0.001 0.000 0.334 96 Y C 0.307 176.122 175.900 -0.141 0.000 1.094 96 Y CA -0.919 56.982 58.100 -0.331 0.000 1.126 96 Y CB 1.098 39.148 38.460 -0.683 0.000 1.217 96 Y HN 0.594 nan 8.280 nan 0.000 0.462 97 D N -0.493 119.992 120.400 0.143 0.000 2.506 97 D HA 0.053 4.691 4.640 -0.003 0.000 0.272 97 D C 0.628 176.895 176.300 -0.054 0.000 1.214 97 D CA -0.561 53.405 54.000 -0.057 0.000 1.067 97 D CB 0.245 41.043 40.800 -0.003 0.000 1.117 97 D HN 0.610 nan 8.370 nan 0.000 0.578 98 N N -0.482 118.112 118.700 -0.177 0.000 2.348 98 N HA -0.156 4.582 4.740 -0.003 0.000 0.185 98 N C 0.850 176.361 175.510 0.002 0.000 1.019 98 N CA 0.611 53.623 53.050 -0.064 0.000 0.880 98 N CB -0.222 38.202 38.487 -0.105 0.000 0.965 98 N HN 0.167 nan 8.380 nan 0.000 0.437 99 S N 0.388 116.092 115.700 0.008 0.000 2.575 99 S HA 0.076 4.544 4.470 -0.003 0.000 0.215 99 S C 0.017 174.641 174.600 0.040 0.000 0.966 99 S CA -0.398 57.814 58.200 0.021 0.000 0.911 99 S CB -0.078 63.133 63.200 0.020 0.000 0.780 99 S HN 0.325 nan 8.310 nan 0.000 0.514 100 N N 1.920 120.662 118.700 0.071 0.000 2.818 100 N HA -0.124 4.614 4.740 -0.003 0.000 0.250 100 N C -1.360 174.250 175.510 0.167 0.000 1.108 100 N CA 0.367 53.435 53.050 0.030 0.000 0.745 100 N CB -1.480 36.962 38.487 -0.075 0.000 1.104 100 N HN 0.335 nan 8.380 nan 0.000 0.557 101 N N 0.544 119.374 118.700 0.215 0.000 2.438 101 N HA 0.468 5.206 4.740 -0.003 0.000 0.282 101 N C 0.098 175.747 175.510 0.231 0.000 1.037 101 N CA -0.008 53.171 53.050 0.216 0.000 0.942 101 N CB 1.163 39.715 38.487 0.109 0.000 1.136 101 N HN 0.316 nan 8.380 nan 0.000 0.481 102 A N 2.405 125.289 122.820 0.106 0.000 2.491 102 A HA 0.136 4.454 4.320 -0.003 0.000 0.261 102 A C 1.479 179.013 177.584 -0.083 0.000 1.101 102 A CA -0.176 51.732 52.037 -0.216 0.000 0.772 102 A CB -0.515 18.314 19.000 -0.285 0.000 1.043 102 A HN 0.839 nan 8.150 nan 0.000 0.501 103 I N -0.785 119.751 120.570 -0.056 0.000 3.854 103 I HA 0.490 4.659 4.170 -0.003 0.000 0.312 103 I C 0.184 176.355 176.117 0.089 0.000 1.273 103 I CA -0.300 61.019 61.300 0.032 0.000 1.298 103 I CB 0.290 38.340 38.000 0.084 0.000 1.071 103 I HN 0.612 nan 8.210 nan 0.000 0.428 104 W N 1.646 122.838 121.300 -0.179 0.000 3.372 104 W HA 0.710 5.370 4.660 0.000 0.000 0.315 104 W C -1.815 174.565 176.519 -0.232 0.000 1.223 104 W CA -0.492 56.755 57.345 -0.163 0.000 1.202 104 W CB 1.737 31.120 29.460 -0.128 0.000 1.367 104 W HN 0.044 nan 8.180 nan 0.000 0.531 105 A N 2.260 124.484 122.820 -0.994 0.000 2.515 105 A HA 0.527 4.846 4.320 -0.003 0.000 0.298 105 A C 0.403 177.042 177.584 -1.576 0.000 1.059 105 A CA -0.003 51.419 52.037 -1.025 0.000 0.698 105 A CB 1.489 20.135 19.000 -0.589 0.000 1.289 105 A HN 1.048 nan 8.150 nan 0.000 0.404 106 S N 0.578 115.467 115.700 -1.351 0.000 2.481 106 S HA 0.305 4.773 4.470 -0.003 0.000 0.231 106 S C 1.391 175.612 174.600 -0.631 0.000 0.996 106 S CA 1.067 58.544 58.200 -1.204 0.000 0.942 106 S CB -0.274 62.126 63.200 -1.333 0.000 0.768 106 S HN 2.743 nan 8.310 nan 0.000 0.520 107 G N 1.561 110.061 108.800 -0.500 0.000 2.198 107 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.257 107 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.257 107 G C 0.420 175.197 174.900 -0.205 0.000 1.042 107 G CA 0.584 45.511 45.100 -0.288 0.000 0.791 107 G HN 1.142 nan 8.290 nan 0.000 0.502 108 T N -1.501 112.901 114.554 -0.253 0.000 3.214 108 T HA 0.289 4.637 4.350 -0.003 0.000 0.264 108 T C 0.800 175.387 174.700 -0.189 0.000 1.012 108 T CA 0.173 62.162 62.100 -0.184 0.000 0.901 108 T CB 0.000 68.750 68.868 -0.198 0.000 1.070 108 T HN 0.757 nan 8.240 nan 0.000 0.561 109 N N 2.285 120.881 118.700 -0.173 0.000 2.454 109 N HA 0.170 4.909 4.740 -0.003 0.000 0.254 109 N C 0.282 175.736 175.510 -0.093 0.000 1.228 109 N CA -0.231 52.738 53.050 -0.135 0.000 0.900 109 N CB 1.345 39.766 38.487 -0.109 0.000 1.089 109 N HN 0.316 nan 8.380 nan 0.000 0.449 110 V N 0.000 119.871 119.914 -0.071 0.000 2.409 110 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 110 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 110 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556