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 2wh3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 R N 0.189 120.562 120.500 -0.213 0.000 2.598 2 R HA 0.728 5.068 4.340 0.000 0.000 0.279 2 R C -0.278 175.571 176.300 -0.752 0.000 0.984 2 R CA -0.908 54.932 56.100 -0.433 0.000 0.999 2 R CB 1.985 32.024 30.300 -0.436 0.000 1.114 2 R HN 0.496 nan 8.270 nan 0.000 0.493 3 R N 2.183 122.321 120.500 -0.602 0.000 2.254 3 R HA 0.246 4.586 4.340 0.000 0.000 0.318 3 R C -1.050 174.945 176.300 -0.509 0.000 1.031 3 R CA -0.118 55.711 56.100 -0.453 0.000 0.905 3 R CB 0.483 30.674 30.300 -0.181 0.000 1.050 3 R HN 0.485 nan 8.270 nan 0.000 0.456 4 Y N 1.213 121.490 120.300 -0.038 0.000 2.753 4 Y HA 0.407 4.957 4.550 -0.000 0.000 0.324 4 Y C -0.421 175.381 175.900 -0.163 0.000 1.147 4 Y CA -1.215 56.842 58.100 -0.073 0.000 1.173 4 Y CB 1.572 39.998 38.460 -0.057 0.000 1.361 4 Y HN 0.475 nan 8.280 nan 0.000 0.545 5 E N 0.478 120.664 120.200 -0.024 0.000 2.528 5 E HA 0.374 4.724 4.350 0.000 0.000 0.277 5 E C -1.775 174.631 176.600 -0.324 0.000 0.980 5 E CA -0.348 55.825 56.400 -0.378 0.000 0.796 5 E CB 1.855 31.288 29.700 -0.445 0.000 1.427 5 E HN 0.211 nan 8.360 nan 0.000 0.394 6 V N 3.087 122.842 119.914 -0.265 0.000 2.508 6 V HA 0.134 4.254 4.120 0.000 0.000 0.281 6 V C 0.080 176.045 176.094 -0.215 0.000 1.041 6 V CA -0.095 62.122 62.300 -0.139 0.000 1.016 6 V CB 0.599 32.446 31.823 0.041 0.000 0.984 6 V HN 0.591 nan 8.190 nan 0.000 0.478 7 N N 5.785 124.409 118.700 -0.127 0.000 2.518 7 N HA 0.525 5.265 4.740 0.000 0.000 0.254 7 N C -1.049 174.436 175.510 -0.042 0.000 0.979 7 N CA -0.499 52.503 53.050 -0.081 0.000 0.930 7 N CB 1.571 40.059 38.487 0.001 0.000 1.152 7 N HN 0.520 nan 8.380 nan 0.000 0.505 8 I N 2.470 123.003 120.570 -0.063 0.000 2.404 8 I HA 0.376 4.546 4.170 0.000 0.000 0.293 8 I C -0.414 175.662 176.117 -0.069 0.000 0.992 8 I CA -1.000 60.282 61.300 -0.030 0.000 1.149 8 I CB 1.935 39.962 38.000 0.045 0.000 1.315 8 I HN 0.083 nan 8.210 nan 0.000 0.446 9 V N 7.205 127.049 119.914 -0.117 0.000 2.444 9 V HA 0.432 4.552 4.120 0.000 0.000 0.294 9 V C -0.265 175.750 176.094 -0.131 0.000 1.022 9 V CA -0.557 61.596 62.300 -0.245 0.000 0.850 9 V CB 1.607 33.146 31.823 -0.472 0.000 0.992 9 V HN 0.409 nan 8.190 nan 0.000 0.426 10 L N 3.020 124.213 121.223 -0.049 0.000 2.334 10 L HA 0.537 4.877 4.340 0.000 0.000 0.270 10 L C 0.615 177.470 176.870 -0.025 0.000 1.018 10 L CA -0.536 54.295 54.840 -0.015 0.000 0.811 10 L CB 0.842 42.914 42.059 0.022 0.000 1.271 10 L HN 0.573 nan 8.230 nan 0.000 0.443 11 N N 3.268 121.945 118.700 -0.038 0.000 2.417 11 N HA -0.008 4.732 4.740 0.000 0.000 0.272 11 N C -1.695 173.794 175.510 -0.034 0.000 1.304 11 N CA -0.850 52.178 53.050 -0.037 0.000 0.906 11 N CB 1.023 39.488 38.487 -0.037 0.000 1.135 11 N HN 0.398 nan 8.380 nan 0.000 0.483 12 P HA -0.151 nan 4.420 nan 0.000 0.215 12 P C 0.444 177.730 177.300 -0.023 0.000 1.153 12 P CA 1.153 64.262 63.100 0.016 0.000 0.853 12 P CB 0.211 31.944 31.700 0.055 0.000 0.788 13 N N -0.075 118.612 118.700 -0.021 0.000 2.651 13 N HA -0.042 4.698 4.740 0.000 0.000 0.193 13 N C 1.300 176.785 175.510 -0.040 0.000 1.149 13 N CA 0.562 53.597 53.050 -0.024 0.000 0.933 13 N CB -0.395 38.081 38.487 -0.017 0.000 0.974 13 N HN 0.321 nan 8.380 nan 0.000 0.448 14 L N 0.289 121.472 121.223 -0.067 0.000 2.767 14 L HA 0.067 4.407 4.340 0.000 0.000 0.157 14 L C 0.305 177.125 176.870 -0.083 0.000 1.227 14 L CA 0.053 54.844 54.840 -0.080 0.000 1.557 14 L CB -0.021 41.971 42.059 -0.113 0.000 2.290 14 L HN 0.169 nan 8.230 nan 0.000 0.495 15 D N -3.748 116.592 120.400 -0.100 0.000 2.808 15 D HA -0.006 4.634 4.640 0.000 0.000 0.294 15 D C -0.361 175.887 176.300 -0.088 0.000 1.278 15 D CA -0.684 53.266 54.000 -0.084 0.000 0.756 15 D CB 0.201 40.971 40.800 -0.051 0.000 1.271 15 D HN 0.373 nan 8.370 nan 0.000 0.425 16 Q N -0.121 119.640 119.800 -0.065 0.000 2.561 16 Q HA -0.022 4.318 4.340 0.000 0.000 0.217 16 Q C 0.005 175.982 176.000 -0.039 0.000 0.980 16 Q CA 1.188 56.960 55.803 -0.051 0.000 0.927 16 Q CB -0.397 28.325 28.738 -0.028 0.000 0.980 16 Q HN 0.334 nan 8.270 nan 0.000 0.525 17 S N -0.064 115.613 115.700 -0.039 0.000 2.575 17 S HA 0.215 4.686 4.470 0.000 0.000 0.237 17 S C 0.592 175.172 174.600 -0.033 0.000 0.975 17 S CA -0.197 57.986 58.200 -0.030 0.000 0.960 17 S CB 0.395 63.581 63.200 -0.024 0.000 0.822 17 S HN 0.448 nan 8.310 nan 0.000 0.472 18 Q N -0.375 119.397 119.800 -0.045 0.000 2.452 18 Q HA 0.328 4.668 4.340 0.000 0.000 0.190 18 Q C 1.554 177.520 176.000 -0.058 0.000 0.710 18 Q CA -0.187 55.588 55.803 -0.046 0.000 0.917 18 Q CB -0.296 28.413 28.738 -0.050 0.000 1.282 18 Q HN 0.289 nan 8.270 nan 0.000 0.447 19 L N 1.401 122.570 121.223 -0.090 0.000 2.081 19 L HA -0.128 4.212 4.340 0.000 0.000 0.212 19 L C 2.100 178.929 176.870 -0.069 0.000 1.080 19 L CA 1.810 56.576 54.840 -0.123 0.000 0.754 19 L CB -0.157 41.758 42.059 -0.239 0.000 0.893 19 L HN 0.335 nan 8.230 nan 0.000 0.433 20 A N -0.786 122.003 122.820 -0.051 0.000 2.016 20 A HA -0.052 4.268 4.320 0.000 0.000 0.217 20 A C 1.816 179.391 177.584 -0.016 0.000 1.162 20 A CA 0.847 52.872 52.037 -0.020 0.000 0.662 20 A CB -0.402 18.588 19.000 -0.016 0.000 0.812 20 A HN 0.424 nan 8.150 nan 0.000 0.450 21 L N -0.341 120.867 121.223 -0.024 0.000 2.610 21 L HA 0.059 4.399 4.340 0.000 0.000 0.232 21 L C 1.983 178.841 176.870 -0.019 0.000 1.149 21 L CA 1.056 55.883 54.840 -0.021 0.000 0.872 21 L CB -0.216 41.829 42.059 -0.023 0.000 0.992 21 L HN 0.282 nan 8.230 nan 0.000 0.447 22 E N -0.521 119.669 120.200 -0.016 0.000 2.228 22 E HA 0.046 4.396 4.350 0.000 0.000 0.197 22 E C 1.895 178.502 176.600 0.012 0.000 0.909 22 E CA 0.211 56.607 56.400 -0.006 0.000 0.911 22 E CB 0.109 29.805 29.700 -0.007 0.000 0.887 22 E HN 0.311 nan 8.360 nan 0.000 0.481 23 K N 1.504 121.921 120.400 0.029 0.000 2.228 23 K HA -0.234 4.086 4.320 0.000 0.000 0.205 23 K C 2.049 178.653 176.600 0.007 0.000 1.045 23 K CA 1.832 58.154 56.287 0.057 0.000 0.931 23 K CB -0.144 32.401 32.500 0.076 0.000 0.727 23 K HN 0.317 nan 8.250 nan 0.000 0.458 24 E N 1.177 121.372 120.200 -0.007 0.000 2.015 24 E HA -0.177 4.173 4.350 0.000 0.000 0.191 24 E C 1.915 178.492 176.600 -0.039 0.000 0.991 24 E CA 0.951 57.336 56.400 -0.025 0.000 0.802 24 E CB -0.332 29.355 29.700 -0.021 0.000 0.759 24 E HN 0.059 nan 8.360 nan 0.000 0.447 25 I N 1.518 122.068 120.570 -0.033 0.000 2.300 25 I HA -0.276 3.894 4.170 0.000 0.000 0.252 25 I C 2.497 178.576 176.117 -0.063 0.000 1.119 25 I CA 1.329 62.601 61.300 -0.046 0.000 1.384 25 I CB -0.931 37.048 38.000 -0.035 0.000 1.062 25 I HN 0.278 nan 8.210 nan 0.000 0.426 26 I N 0.184 120.722 120.570 -0.054 0.000 2.193 26 I HA -0.266 3.904 4.170 0.000 0.000 0.240 26 I C 2.631 178.670 176.117 -0.131 0.000 1.084 26 I CA 0.924 62.177 61.300 -0.079 0.000 1.365 26 I CB -0.420 37.546 38.000 -0.055 0.000 1.064 26 I HN 0.234 nan 8.210 nan 0.000 0.410 27 Q N 1.002 120.719 119.800 -0.138 0.000 2.096 27 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 27 Q C 2.244 178.184 176.000 -0.101 0.000 0.982 27 Q CA 1.644 57.366 55.803 -0.135 0.000 0.850 27 Q CB -0.565 28.110 28.738 -0.104 0.000 0.901 27 Q HN 0.549 nan 8.270 nan 0.000 0.422 28 R N 0.329 120.776 120.500 -0.089 0.000 2.115 28 R HA 0.019 4.359 4.340 0.000 0.000 0.226 28 R C 2.313 178.541 176.300 -0.119 0.000 1.100 28 R CA 0.950 56.999 56.100 -0.084 0.000 0.980 28 R CB -0.321 29.935 30.300 -0.073 0.000 0.875 28 R HN 0.251 nan 8.270 nan 0.000 0.445 29 A N 1.567 124.299 122.820 -0.147 0.000 1.841 29 A HA -0.090 4.230 4.320 0.000 0.000 0.214 29 A C 2.132 179.588 177.584 -0.212 0.000 1.195 29 A CA 1.005 52.902 52.037 -0.234 0.000 0.611 29 A CB -0.600 18.280 19.000 -0.201 0.000 0.835 29 A HN 0.154 nan 8.150 nan 0.000 0.443 30 L N -0.611 120.540 121.223 -0.121 0.000 2.261 30 L HA -0.173 4.167 4.340 0.000 0.000 0.216 30 L C 2.444 179.302 176.870 -0.019 0.000 1.114 30 L CA 1.766 56.577 54.840 -0.049 0.000 0.777 30 L CB -0.697 41.325 42.059 -0.061 0.000 0.910 30 L HN 0.600 nan 8.230 nan 0.000 0.440 31 E N 0.608 120.780 120.200 -0.047 0.000 2.299 31 E HA -0.124 4.226 4.350 0.000 0.000 0.193 31 E C 1.693 178.295 176.600 0.004 0.000 0.998 31 E CA 0.467 56.856 56.400 -0.019 0.000 0.851 31 E CB 0.189 29.869 29.700 -0.032 0.000 0.795 31 E HN 0.581 nan 8.360 nan 0.000 0.492 32 N N -1.017 117.667 118.700 -0.026 0.000 2.368 32 N HA -0.026 4.714 4.740 0.000 0.000 0.176 32 N C 0.574 176.245 175.510 0.270 0.000 1.021 32 N CA 0.411 53.478 53.050 0.030 0.000 0.888 32 N CB 0.274 38.687 38.487 -0.123 0.000 0.995 32 N HN 0.212 nan 8.380 nan 0.000 0.437 33 Y N 0.743 121.043 120.300 -0.001 0.000 2.607 33 Y HA 0.226 4.776 4.550 -0.000 0.000 0.266 33 Y C 0.794 176.701 175.900 0.012 0.000 1.178 33 Y CA -0.844 57.259 58.100 0.005 0.000 1.226 33 Y CB 0.701 39.164 38.460 0.005 0.000 1.144 33 Y HN -0.063 nan 8.280 nan 0.000 0.528 34 G N 1.994 110.886 108.800 0.155 0.000 2.880 34 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 34 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 34 G C -0.457 174.492 174.900 0.083 0.000 0.486 34 G CA 0.130 45.284 45.100 0.090 0.000 0.914 34 G HN 0.638 nan 8.290 nan 0.000 0.427 35 A N 3.408 126.261 122.820 0.054 0.000 2.538 35 A HA 0.633 4.953 4.320 0.000 0.000 0.293 35 A C 0.205 177.803 177.584 0.023 0.000 1.065 35 A CA 0.055 52.121 52.037 0.048 0.000 0.936 35 A CB 0.687 19.726 19.000 0.063 0.000 1.481 35 A HN 1.375 nan 8.150 nan 0.000 0.394 36 R N 3.037 123.548 120.500 0.019 0.000 2.853 36 R HA 0.294 4.634 4.340 0.000 0.000 0.238 36 R C -0.321 175.990 176.300 0.018 0.000 1.538 36 R CA -0.065 56.043 56.100 0.014 0.000 1.166 36 R CB -0.516 29.791 30.300 0.011 0.000 1.201 36 R HN 0.518 nan 8.270 nan 0.000 0.606 37 V N 4.726 124.648 119.914 0.014 0.000 2.625 37 V HA -0.162 3.958 4.120 0.000 0.000 0.305 37 V C 1.012 177.137 176.094 0.052 0.000 1.055 37 V CA 0.914 63.231 62.300 0.028 0.000 1.209 37 V CB 0.332 32.151 31.823 -0.006 0.000 0.877 37 V HN 0.778 nan 8.190 nan 0.000 0.489 38 E N 3.887 124.136 120.200 0.081 0.000 3.349 38 E HA 0.279 4.629 4.350 0.000 0.000 0.412 38 E C 0.494 177.178 176.600 0.140 0.000 0.363 38 E CA -0.821 55.635 56.400 0.094 0.000 2.411 38 E CB 0.322 30.076 29.700 0.091 0.000 2.217 38 E HN 0.589 nan 8.360 nan 0.000 0.453 39 K N 0.442 120.953 120.400 0.186 0.000 2.293 39 K HA 0.239 4.559 4.320 0.000 0.000 0.248 39 K C -0.417 176.369 176.600 0.310 0.000 1.094 39 K CA 0.129 56.548 56.287 0.220 0.000 0.824 39 K CB 0.295 32.940 32.500 0.241 0.000 1.106 39 K HN 0.106 nan 8.250 nan 0.000 0.514 40 V N -0.485 119.616 119.914 0.312 0.000 3.155 40 V HA 0.194 4.314 4.120 0.000 0.000 0.272 40 V C -2.022 174.214 176.094 0.237 0.000 1.639 40 V CA -0.575 61.962 62.300 0.394 0.000 1.006 40 V CB 2.187 34.214 31.823 0.339 0.000 1.244 40 V HN 0.859 nan 8.190 nan 0.000 0.458 41 E N 2.207 122.560 120.200 0.256 0.000 2.430 41 E HA 0.575 4.925 4.350 0.000 0.000 0.279 41 E C -1.449 175.195 176.600 0.073 0.000 1.003 41 E CA -0.595 55.849 56.400 0.073 0.000 0.801 41 E CB 2.557 32.188 29.700 -0.115 0.000 1.313 41 E HN 0.718 nan 8.360 nan 0.000 0.459 42 E N 2.297 122.503 120.200 0.009 0.000 3.554 42 E HA 0.094 4.444 4.350 0.000 0.000 0.286 42 E C -0.186 176.339 176.600 -0.126 0.000 1.173 42 E CA 0.071 56.455 56.400 -0.028 0.000 1.117 42 E CB 0.120 29.873 29.700 0.089 0.000 1.323 42 E HN 0.382 nan 8.360 nan 0.000 0.394 43 L N 1.308 122.449 121.223 -0.138 0.000 2.456 43 L HA -0.052 4.288 4.340 0.000 0.000 0.225 43 L C 1.389 178.129 176.870 -0.218 0.000 1.142 43 L CA 1.815 56.561 54.840 -0.157 0.000 0.796 43 L CB -1.396 40.565 42.059 -0.162 0.000 0.920 43 L HN 0.597 nan 8.230 nan 0.000 0.446 44 G N -0.641 107.878 108.800 -0.468 0.000 2.801 44 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 44 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 44 G C -0.256 174.409 174.900 -0.392 0.000 1.385 44 G CA -0.268 44.320 45.100 -0.854 0.000 0.894 44 G HN 0.349 nan 8.290 nan 0.000 0.562 45 L N 0.115 121.322 121.223 -0.027 0.000 2.742 45 L HA 0.316 4.656 4.340 0.000 0.000 0.297 45 L C 0.912 177.853 176.870 0.118 0.000 1.238 45 L CA 1.431 56.392 54.840 0.202 0.000 0.895 45 L CB -0.114 42.096 42.059 0.251 0.000 1.166 45 L HN 0.775 nan 8.230 nan 0.000 0.494 46 R N 4.332 124.941 120.500 0.182 0.000 2.643 46 R HA 0.414 4.754 4.340 0.000 0.000 0.269 46 R C -0.908 175.474 176.300 0.136 0.000 1.037 46 R CA -1.081 55.088 56.100 0.114 0.000 0.894 46 R CB 1.500 31.801 30.300 0.003 0.000 1.238 46 R HN 0.598 nan 8.270 nan 0.000 0.459 47 R N 2.218 122.752 120.500 0.056 0.000 2.401 47 R HA 0.207 4.547 4.340 0.000 0.000 0.299 47 R C -0.019 176.310 176.300 0.047 0.000 1.064 47 R CA -0.058 56.069 56.100 0.046 0.000 1.000 47 R CB 0.315 30.626 30.300 0.019 0.000 0.973 47 R HN 0.308 nan 8.270 nan 0.000 0.438 48 L N 1.741 122.990 121.223 0.043 0.000 2.418 48 L HA 0.209 4.549 4.340 0.000 0.000 0.265 48 L C 1.480 178.345 176.870 -0.008 0.000 1.143 48 L CA -0.219 54.623 54.840 0.005 0.000 0.809 48 L CB 1.006 43.002 42.059 -0.105 0.000 1.124 48 L HN 0.739 nan 8.230 nan 0.000 0.456 49 A N 1.971 124.796 122.820 0.010 0.000 2.066 49 A HA 0.004 4.324 4.320 0.000 0.000 0.218 49 A C 0.235 177.942 177.584 0.206 0.000 1.157 49 A CA 1.095 53.202 52.037 0.117 0.000 0.670 49 A CB -0.328 18.793 19.000 0.203 0.000 0.804 49 A HN 0.724 nan 8.150 nan 0.000 0.453 50 Y N -3.917 116.412 120.300 0.049 0.000 2.624 50 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 50 Y C -3.235 172.688 175.900 0.038 0.000 1.155 50 Y CA -3.332 54.791 58.100 0.038 0.000 1.046 50 Y CB 0.344 38.824 38.460 0.032 0.000 1.316 50 Y HN -0.129 nan 8.280 nan 0.000 0.457 51 P HA 0.113 nan 4.420 nan 0.000 0.264 51 P C -0.665 176.651 177.300 0.027 0.000 1.193 51 P CA 0.498 63.629 63.100 0.052 0.000 0.763 51 P CB 0.950 32.708 31.700 0.096 0.000 0.810 52 I N 2.587 123.119 120.570 -0.063 0.000 2.448 52 I HA 0.238 4.408 4.170 0.000 0.000 0.281 52 I C 0.776 176.880 176.117 -0.021 0.000 1.027 52 I CA -0.667 60.599 61.300 -0.056 0.000 1.111 52 I CB 0.530 38.436 38.000 -0.156 0.000 1.236 52 I HN 0.617 nan 8.210 nan 0.000 0.452 53 A N 6.346 129.174 122.820 0.014 0.000 2.869 53 A HA -0.236 4.084 4.320 0.000 0.000 0.280 53 A C 1.284 178.872 177.584 0.008 0.000 1.458 53 A CA 1.301 53.343 52.037 0.008 0.000 0.776 53 A CB -1.395 17.601 19.000 -0.007 0.000 1.028 53 A HN 0.764 nan 8.150 nan 0.000 0.547 54 K N -1.744 118.667 120.400 0.019 0.000 3.571 54 K HA -0.229 4.091 4.320 0.000 0.000 0.275 54 K C 0.069 176.674 176.600 0.009 0.000 1.034 54 K CA 1.697 57.996 56.287 0.019 0.000 1.116 54 K CB -2.012 30.496 32.500 0.015 0.000 1.386 54 K HN 1.055 nan 8.250 nan 0.000 0.466 55 D N 2.244 122.642 120.400 -0.004 0.000 2.455 55 D HA 0.032 4.672 4.640 0.000 0.000 0.241 55 D C -1.126 175.163 176.300 -0.018 0.000 1.138 55 D CA -0.991 53.002 54.000 -0.012 0.000 0.877 55 D CB 1.073 41.859 40.800 -0.022 0.000 1.187 55 D HN 0.075 nan 8.370 nan 0.000 0.451 56 P HA 0.013 nan 4.420 nan 0.000 0.239 56 P C -0.109 177.189 177.300 -0.005 0.000 1.188 56 P CA 0.593 63.690 63.100 -0.005 0.000 0.794 56 P CB 0.882 32.588 31.700 0.010 0.000 0.937 57 Q N -0.821 118.981 119.800 0.005 0.000 2.496 57 Q HA 0.699 5.039 4.340 0.000 0.000 0.286 57 Q C -0.306 175.704 176.000 0.016 0.000 1.103 57 Q CA -0.966 54.858 55.803 0.036 0.000 0.813 57 Q CB 2.411 31.184 28.738 0.059 0.000 1.444 57 Q HN -0.048 nan 8.270 nan 0.000 0.443 58 G N -0.204 108.630 108.800 0.056 0.000 2.695 58 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 58 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 58 G C -2.356 172.551 174.900 0.011 0.000 1.410 58 G CA -0.414 44.637 45.100 -0.082 0.000 0.844 58 G HN 0.446 nan 8.290 nan 0.000 0.478 59 Y N 1.247 121.424 120.300 -0.204 0.000 2.587 59 Y HA 0.620 5.170 4.550 -0.000 0.000 0.328 59 Y C -0.764 175.061 175.900 -0.124 0.000 0.980 59 Y CA -1.270 56.796 58.100 -0.057 0.000 1.272 59 Y CB 0.224 38.664 38.460 -0.033 0.000 1.094 59 Y HN 0.299 nan 8.280 nan 0.000 0.503 60 F N 5.321 125.113 119.950 -0.262 0.000 2.389 60 F HA 0.365 4.892 4.527 0.000 0.000 0.337 60 F C -0.307 175.349 175.800 -0.240 0.000 1.112 60 F CA -0.206 57.684 58.000 -0.185 0.000 1.192 60 F CB 0.415 39.334 39.000 -0.135 0.000 1.185 60 F HN 0.286 nan 8.300 nan 0.000 0.552 61 L N 0.606 121.841 121.223 0.021 0.000 2.426 61 L HA 0.608 4.948 4.340 0.000 0.000 0.260 61 L C -1.596 175.257 176.870 -0.029 0.000 1.233 61 L CA -1.323 53.444 54.840 -0.121 0.000 1.267 61 L CB 0.889 42.755 42.059 -0.321 0.000 1.814 61 L HN 0.725 nan 8.230 nan 0.000 0.561 62 W N 0.380 121.316 121.300 -0.607 0.000 4.530 62 W HA 0.309 4.969 4.660 0.000 0.000 0.248 62 W C -2.196 174.128 176.519 -0.325 0.000 1.331 62 W CA -0.519 56.614 57.345 -0.354 0.000 1.543 62 W CB -0.118 29.255 29.460 -0.146 0.000 0.918 62 W HN 0.192 nan 8.180 nan 0.000 0.438 63 Y N 4.161 124.405 120.300 -0.094 0.000 2.388 63 Y HA 0.331 4.881 4.550 0.000 0.000 0.328 63 Y C 0.419 176.134 175.900 -0.309 0.000 0.963 63 Y CA -1.160 56.907 58.100 -0.054 0.000 1.240 63 Y CB 1.444 39.900 38.460 -0.006 0.000 1.118 63 Y HN 0.348 nan 8.280 nan 0.000 0.484 64 Q N 4.157 123.877 119.800 -0.133 0.000 2.307 64 Q HA 0.560 4.900 4.340 0.000 0.000 0.259 64 Q C -0.828 175.185 176.000 0.022 0.000 0.998 64 Q CA -0.430 55.265 55.803 -0.180 0.000 0.923 64 Q CB 0.689 29.458 28.738 0.052 0.000 1.196 64 Q HN 0.680 nan 8.270 nan 0.000 0.416 65 V N 0.645 120.561 119.914 0.004 0.000 3.160 65 V HA 0.675 4.795 4.120 0.000 0.000 0.310 65 V C -1.381 174.705 176.094 -0.013 0.000 1.181 65 V CA -1.006 61.310 62.300 0.028 0.000 1.047 65 V CB 2.086 33.941 31.823 0.054 0.000 1.068 65 V HN 0.867 nan 8.190 nan 0.000 0.441 66 E N 2.228 122.414 120.200 -0.022 0.000 2.210 66 E HA 0.794 5.144 4.350 0.000 0.000 0.266 66 E C -0.817 175.768 176.600 -0.025 0.000 0.883 66 E CA -0.794 55.554 56.400 -0.086 0.000 0.761 66 E CB 1.857 31.514 29.700 -0.072 0.000 1.156 66 E HN 0.977 nan 8.360 nan 0.000 0.412 67 M N 1.870 121.455 119.600 -0.025 0.000 2.949 67 M HA 0.553 5.033 4.480 0.000 0.000 0.270 67 M C -2.809 173.544 176.300 0.088 0.000 1.221 67 M CA -2.007 53.332 55.300 0.066 0.000 0.818 67 M CB 2.140 34.826 32.600 0.144 0.000 1.635 67 M HN 0.075 nan 8.290 nan 0.000 0.492 68 P HA 0.002 nan 4.420 nan 0.000 0.261 68 P C 0.145 177.520 177.300 0.125 0.000 1.203 68 P CA 0.403 63.544 63.100 0.070 0.000 0.767 68 P CB 0.331 32.050 31.700 0.033 0.000 0.785 69 E N 4.331 124.616 120.200 0.141 0.000 2.273 69 E HA -0.238 4.112 4.350 0.000 0.000 0.198 69 E C 0.684 177.331 176.600 0.078 0.000 1.002 69 E CA 1.496 58.016 56.400 0.199 0.000 0.828 69 E CB -0.600 29.197 29.700 0.161 0.000 0.747 69 E HN 0.533 nan 8.360 nan 0.000 0.491 70 D N 1.637 122.054 120.400 0.027 0.000 2.121 70 D HA -0.153 4.487 4.640 0.000 0.000 0.209 70 D C 1.946 178.205 176.300 -0.067 0.000 0.981 70 D CA 0.391 54.377 54.000 -0.023 0.000 0.875 70 D CB -0.840 39.940 40.800 -0.033 0.000 1.016 70 D HN 0.119 nan 8.370 nan 0.000 0.452 71 R N 0.471 120.909 120.500 -0.104 0.000 2.371 71 R HA -0.059 4.281 4.340 0.000 0.000 0.226 71 R C 2.309 178.515 176.300 -0.158 0.000 1.132 71 R CA 0.278 56.248 56.100 -0.217 0.000 1.027 71 R CB -0.437 29.671 30.300 -0.321 0.000 0.848 71 R HN 0.137 nan 8.270 nan 0.000 0.479 72 V N 1.405 121.275 119.914 -0.073 0.000 2.453 72 V HA -0.283 3.837 4.120 0.000 0.000 0.252 72 V C 1.757 177.794 176.094 -0.095 0.000 1.068 72 V CA 1.853 64.103 62.300 -0.085 0.000 1.070 72 V CB -0.349 31.341 31.823 -0.223 0.000 0.664 72 V HN 0.418 nan 8.190 nan 0.000 0.461 73 N N -0.267 118.376 118.700 -0.095 0.000 2.300 73 N HA -0.101 4.639 4.740 0.000 0.000 0.179 73 N C 1.484 176.977 175.510 -0.029 0.000 1.016 73 N CA 1.432 54.440 53.050 -0.070 0.000 0.876 73 N CB -0.151 38.296 38.487 -0.067 0.000 0.979 73 N HN 0.597 nan 8.380 nan 0.000 0.432 74 D N 1.138 121.506 120.400 -0.052 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.198 74 D C 2.050 178.493 176.300 0.238 0.000 0.982 74 D CA 0.349 54.352 54.000 0.005 0.000 0.828 74 D CB -0.024 40.643 40.800 -0.222 0.000 0.967 74 D HN 0.240 nan 8.370 nan 0.000 0.464 75 L N 0.940 122.350 121.223 0.313 0.000 2.083 75 L HA -0.162 4.178 4.340 0.000 0.000 0.209 75 L C 2.403 179.360 176.870 0.146 0.000 1.083 75 L CA 1.203 56.285 54.840 0.402 0.000 0.752 75 L CB -0.172 42.120 42.059 0.388 0.000 0.899 75 L HN -0.078 nan 8.230 nan 0.000 0.433 76 A N 0.007 122.871 122.820 0.072 0.000 1.917 76 A HA -0.286 4.034 4.320 0.000 0.000 0.219 76 A C 2.466 180.067 177.584 0.027 0.000 1.182 76 A CA 2.083 54.132 52.037 0.020 0.000 0.633 76 A CB -0.616 18.371 19.000 -0.022 0.000 0.819 76 A HN 0.534 nan 8.150 nan 0.000 0.448 77 R N -0.819 119.707 120.500 0.043 0.000 2.173 77 R HA -0.030 4.310 4.340 0.000 0.000 0.208 77 R C 1.812 178.139 176.300 0.045 0.000 1.035 77 R CA 1.210 57.332 56.100 0.036 0.000 1.004 77 R CB -0.131 30.188 30.300 0.032 0.000 0.917 77 R HN 0.416 nan 8.270 nan 0.000 0.462 78 E N 0.882 121.130 120.200 0.080 0.000 2.333 78 E HA -0.108 4.242 4.350 0.000 0.000 0.198 78 E C 1.621 178.217 176.600 -0.007 0.000 1.007 78 E CA 0.942 57.371 56.400 0.049 0.000 0.845 78 E CB -0.069 29.671 29.700 0.067 0.000 0.766 78 E HN 0.419 nan 8.360 nan 0.000 0.507 79 L N 0.045 121.270 121.223 0.004 0.000 2.221 79 L HA 0.103 4.443 4.340 0.000 0.000 0.202 79 L C 1.164 178.034 176.870 0.000 0.000 1.074 79 L CA 0.449 55.286 54.840 -0.004 0.000 0.795 79 L CB -0.256 41.810 42.059 0.011 0.000 0.960 79 L HN 0.036 nan 8.230 nan 0.000 0.458 80 R N 1.707 122.211 120.500 0.006 0.000 3.688 80 R HA 0.180 4.520 4.340 0.000 0.000 0.194 80 R C 0.148 176.449 176.300 0.002 0.000 1.677 80 R CA 0.193 56.295 56.100 0.003 0.000 1.351 80 R CB -0.469 29.834 30.300 0.004 0.000 1.338 80 R HN 0.452 nan 8.270 nan 0.000 0.731 81 I N -1.463 119.106 120.570 -0.002 0.000 4.655 81 I HA 0.185 4.355 4.170 0.000 0.000 0.333 81 I C 0.069 176.182 176.117 -0.006 0.000 1.312 81 I CA -0.729 60.569 61.300 -0.002 0.000 1.270 81 I CB 0.080 38.078 38.000 -0.003 0.000 1.318 81 I HN 0.089 nan 8.210 nan 0.000 0.456 82 R N 1.908 122.404 120.500 -0.007 0.000 2.528 82 R HA 0.261 4.601 4.340 0.000 0.000 0.271 82 R C -0.181 176.113 176.300 -0.010 0.000 1.056 82 R CA -0.423 55.671 56.100 -0.010 0.000 1.117 82 R CB 0.521 30.815 30.300 -0.010 0.000 1.085 82 R HN -0.042 nan 8.270 nan 0.000 0.530 83 D N 0.033 120.426 120.400 -0.012 0.000 2.350 83 D HA 0.033 4.673 4.640 0.000 0.000 0.213 83 D C 0.656 176.946 176.300 -0.017 0.000 1.031 83 D CA 0.437 54.430 54.000 -0.013 0.000 0.861 83 D CB 0.253 41.046 40.800 -0.012 0.000 0.926 83 D HN 0.387 nan 8.370 nan 0.000 0.520 84 N N -0.051 118.638 118.700 -0.019 0.000 2.439 84 N HA 0.006 4.746 4.740 0.000 0.000 0.176 84 N C 0.276 175.771 175.510 -0.025 0.000 1.029 84 N CA 0.204 53.239 53.050 -0.025 0.000 0.886 84 N CB 0.924 39.395 38.487 -0.027 0.000 1.057 84 N HN -0.006 nan 8.380 nan 0.000 0.437 85 V N 2.988 122.891 119.914 -0.017 0.000 2.415 85 V HA 0.131 4.251 4.120 0.000 0.000 0.267 85 V C 1.244 177.324 176.094 -0.024 0.000 1.042 85 V CA 0.207 62.496 62.300 -0.017 0.000 1.000 85 V CB 0.592 32.413 31.823 -0.004 0.000 1.015 85 V HN 0.150 nan 8.190 nan 0.000 0.478 86 R N 3.078 123.552 120.500 -0.042 0.000 2.282 86 R HA 0.297 4.637 4.340 0.000 0.000 0.195 86 R C 0.255 176.535 176.300 -0.035 0.000 0.909 86 R CA -0.074 56.002 56.100 -0.040 0.000 1.039 86 R CB 0.533 30.799 30.300 -0.057 0.000 1.015 86 R HN 0.420 nan 8.270 nan 0.000 0.513 87 R N 0.644 121.115 120.500 -0.048 0.000 2.574 87 R HA 0.354 4.694 4.340 0.000 0.000 0.288 87 R C -1.333 174.954 176.300 -0.022 0.000 1.004 87 R CA -0.689 55.392 56.100 -0.031 0.000 0.895 87 R CB 2.466 32.739 30.300 -0.045 0.000 1.191 87 R HN -0.175 nan 8.270 nan 0.000 0.444 88 V N 3.425 123.334 119.914 -0.008 0.000 2.467 88 V HA 0.341 4.461 4.120 0.000 0.000 0.260 88 V C -0.034 176.054 176.094 -0.010 0.000 0.963 88 V CA -0.462 61.834 62.300 -0.006 0.000 0.856 88 V CB 1.129 32.952 31.823 0.000 0.000 1.087 88 V HN 0.642 nan 8.190 nan 0.000 0.467 89 M N 3.855 123.449 119.600 -0.010 0.000 2.080 89 M HA 0.582 5.062 4.480 0.000 0.000 0.350 89 M C -1.237 175.039 176.300 -0.041 0.000 1.173 89 M CA -0.297 54.994 55.300 -0.014 0.000 1.052 89 M CB 1.247 33.853 32.600 0.011 0.000 1.577 89 M HN 0.336 nan 8.290 nan 0.000 0.455 90 V N 6.396 126.273 119.914 -0.062 0.000 2.347 90 V HA 0.441 4.561 4.120 0.000 0.000 0.280 90 V C -0.144 175.891 176.094 -0.097 0.000 1.021 90 V CA -0.688 61.552 62.300 -0.100 0.000 0.847 90 V CB 1.269 33.000 31.823 -0.154 0.000 0.990 90 V HN 0.672 nan 8.190 nan 0.000 0.444 91 V N 4.246 124.125 119.914 -0.057 0.000 2.975 91 V HA 0.448 4.568 4.120 0.000 0.000 0.318 91 V C 0.174 176.330 176.094 0.103 0.000 1.077 91 V CA -1.004 61.296 62.300 0.001 0.000 1.000 91 V CB 2.174 34.008 31.823 0.019 0.000 1.066 91 V HN 0.822 nan 8.190 nan 0.000 0.452 92 K N 1.480 121.969 120.400 0.148 0.000 2.227 92 K HA 0.362 4.682 4.320 0.000 0.000 0.280 92 K C 0.027 176.717 176.600 0.151 0.000 1.041 92 K CA -0.195 56.260 56.287 0.280 0.000 0.905 92 K CB 0.865 33.488 32.500 0.205 0.000 1.068 92 K HN 0.773 nan 8.250 nan 0.000 0.470 93 S N 2.865 118.632 115.700 0.112 0.000 2.563 93 S HA 0.014 4.484 4.470 0.000 0.000 0.284 93 S C -0.458 174.181 174.600 0.064 0.000 1.331 93 S CA -0.009 58.231 58.200 0.066 0.000 1.047 93 S CB 0.588 63.801 63.200 0.021 0.000 0.859 93 S HN 0.538 nan 8.310 nan 0.000 0.514 94 Q N 0.999 120.848 119.800 0.082 0.000 2.284 94 Q HA 0.180 4.520 4.340 0.000 0.000 0.269 94 Q C -1.291 174.763 176.000 0.090 0.000 1.026 94 Q CA -0.461 55.388 55.803 0.077 0.000 0.831 94 Q CB 2.103 30.889 28.738 0.080 0.000 1.322 94 Q HN 0.631 nan 8.270 nan 0.000 0.419 95 E N 3.510 123.758 120.200 0.080 0.000 2.238 95 E HA 0.114 4.464 4.350 0.000 0.000 0.264 95 E C -2.188 174.476 176.600 0.106 0.000 1.136 95 E CA -1.422 55.028 56.400 0.082 0.000 0.929 95 E CB -0.133 29.608 29.700 0.068 0.000 1.010 95 E HN 0.219 nan 8.360 nan 0.000 0.440 96 P HA -0.182 nan 4.420 nan 0.000 0.257 96 P C -1.005 176.376 177.300 0.135 0.000 1.144 96 P CA 0.695 63.861 63.100 0.110 0.000 0.761 96 P CB 0.064 31.803 31.700 0.065 0.000 0.734 97 F N 5.969 125.932 119.950 0.022 0.000 2.361 97 F HA 0.430 4.957 4.527 0.000 0.000 0.364 97 F C -0.661 175.147 175.800 0.013 0.000 1.120 97 F CA -0.989 57.021 58.000 0.017 0.000 1.102 97 F CB 0.320 39.331 39.000 0.017 0.000 1.183 97 F HN 0.036 nan 8.300 nan 0.000 0.476 98 L N 4.268 125.194 121.223 -0.496 0.000 2.286 98 L HA 1.012 5.352 4.340 0.000 0.000 0.265 98 L C -0.562 176.013 176.870 -0.491 0.000 1.012 98 L CA -1.556 53.059 54.840 -0.375 0.000 0.818 98 L CB 0.509 42.458 42.059 -0.183 0.000 1.337 98 L HN 0.566 nan 8.230 nan 0.000 0.438 99 A N -0.473 122.190 122.820 -0.262 0.000 2.346 99 A HA 0.636 4.956 4.320 0.000 0.000 0.313 99 A C 0.041 177.552 177.584 -0.122 0.000 1.140 99 A CA -0.471 51.451 52.037 -0.191 0.000 0.826 99 A CB 0.331 19.270 19.000 -0.102 0.000 1.332 99 A HN 0.941 nan 8.150 nan 0.000 0.457 100 N N -1.361 117.285 118.700 -0.090 0.000 2.721 100 N HA -0.205 4.535 4.740 0.000 0.000 0.249 100 N C 0.211 175.680 175.510 -0.068 0.000 1.072 100 N CA 0.223 53.235 53.050 -0.063 0.000 0.710 100 N CB -0.987 37.472 38.487 -0.047 0.000 0.993 100 N HN 1.033 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.768 122.820 -0.086 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 101 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486