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 2wdl_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.411 176.300 0.184 0.000 1.140 1 M CA 0.000 55.366 55.300 0.109 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 F N 0.931 120.886 119.950 0.008 0.000 2.562 2 F HA 0.865 5.392 4.527 0.000 0.000 0.166 2 F C 0.089 175.897 175.800 0.014 0.000 1.393 2 F CA 1.052 59.059 58.000 0.011 0.000 1.127 2 F CB 0.102 39.108 39.000 0.010 0.000 1.844 2 F HN 0.944 nan 8.300 nan 0.000 0.372 3 A N 0.297 123.112 122.820 -0.008 0.000 2.435 3 A HA 0.136 4.456 4.320 0.000 0.000 0.686 3 A C -1.127 176.308 177.584 -0.248 0.000 0.138 3 A CA -0.058 51.936 52.037 -0.071 0.000 0.024 3 A CB -1.710 17.259 19.000 -0.051 0.000 3.974 3 A HN 0.644 nan 8.150 nan 0.000 0.548 4 I N 2.083 122.608 120.570 -0.074 0.000 2.719 4 I HA 0.308 4.478 4.170 0.000 0.000 0.275 4 I C 0.259 176.371 176.117 -0.009 0.000 1.228 4 I CA -0.523 60.738 61.300 -0.065 0.000 1.035 4 I CB 1.372 39.368 38.000 -0.007 0.000 1.286 4 I HN 0.847 nan 8.210 nan 0.000 0.531 5 V N 5.145 125.065 119.914 0.009 0.000 2.924 5 V HA 0.259 4.379 4.120 0.000 0.000 0.305 5 V C 0.045 176.171 176.094 0.053 0.000 1.073 5 V CA 0.293 62.617 62.300 0.041 0.000 1.098 5 V CB 1.638 33.497 31.823 0.060 0.000 1.000 5 V HN 0.667 nan 8.190 nan 0.000 0.484 6 K N 3.306 123.731 120.400 0.043 0.000 2.270 6 K HA 0.669 4.989 4.320 0.000 0.000 0.255 6 K C -0.889 175.749 176.600 0.064 0.000 0.936 6 K CA -0.320 55.980 56.287 0.021 0.000 0.809 6 K CB 1.761 34.261 32.500 -0.001 0.000 1.131 6 K HN 0.916 nan 8.250 nan 0.000 0.427 7 T N 0.974 115.576 114.554 0.080 0.000 2.843 7 T HA 0.363 4.713 4.350 0.000 0.000 0.337 7 T C 0.013 174.793 174.700 0.134 0.000 1.754 7 T CA 0.473 62.643 62.100 0.116 0.000 1.052 7 T CB 0.736 69.698 68.868 0.156 0.000 1.588 7 T HN 0.889 nan 8.240 nan 0.000 0.493 8 G N 0.831 109.693 108.800 0.103 0.000 2.180 8 G HA2 0.063 4.023 3.960 0.000 0.000 0.263 8 G HA3 0.063 4.023 3.960 0.000 0.000 0.263 8 G C 1.583 176.520 174.900 0.062 0.000 0.989 8 G CA 1.522 46.681 45.100 0.098 0.000 0.692 8 G HN 2.351 nan 8.290 nan 0.000 0.526 9 G N -1.984 106.835 108.800 0.031 0.000 2.195 9 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 9 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 9 G C 0.318 175.194 174.900 -0.040 0.000 0.984 9 G CA 1.353 46.453 45.100 0.001 0.000 0.633 9 G HN 1.054 nan 8.290 nan 0.000 0.525 10 K N -0.461 119.890 120.400 -0.082 0.000 2.279 10 K HA 0.815 5.135 4.320 0.000 0.000 0.238 10 K C 0.041 176.428 176.600 -0.356 0.000 1.084 10 K CA -0.714 55.435 56.287 -0.229 0.000 0.885 10 K CB 1.259 33.572 32.500 -0.312 0.000 1.319 10 K HN 0.251 nan 8.250 nan 0.000 0.494 11 Q N -0.055 119.411 119.800 -0.556 0.000 2.456 11 Q HA 0.487 4.827 4.340 0.000 0.000 0.283 11 Q C -1.454 174.089 176.000 -0.761 0.000 1.084 11 Q CA -0.938 54.578 55.803 -0.478 0.000 0.801 11 Q CB 2.144 30.766 28.738 -0.194 0.000 1.434 11 Q HN 0.419 nan 8.270 nan 0.000 0.419 12 Y N -0.786 119.489 120.300 -0.041 0.000 2.638 12 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 12 Y C -0.477 175.358 175.900 -0.108 0.000 1.084 12 Y CA -1.163 56.900 58.100 -0.062 0.000 1.068 12 Y CB 1.646 40.070 38.460 -0.059 0.000 1.294 12 Y HN 0.464 nan 8.280 nan 0.000 0.480 13 R N 2.012 122.531 120.500 0.031 0.000 2.666 13 R HA 0.534 4.875 4.340 0.000 0.000 0.275 13 R C -1.089 175.110 176.300 -0.168 0.000 1.266 13 R CA -0.430 55.562 56.100 -0.179 0.000 1.401 13 R CB -0.185 29.976 30.300 -0.231 0.000 1.145 13 R HN 0.614 nan 8.270 nan 0.000 0.581 14 V N -0.656 119.178 119.914 -0.132 0.000 3.385 14 V HA 0.524 4.644 4.120 0.000 0.000 0.301 14 V C 0.119 176.129 176.094 -0.140 0.000 1.082 14 V CA -0.242 61.992 62.300 -0.109 0.000 1.085 14 V CB 1.261 33.044 31.823 -0.067 0.000 1.152 14 V HN 0.748 nan 8.190 nan 0.000 0.465 15 E N 0.440 120.587 120.200 -0.088 0.000 2.435 15 E HA 0.349 4.699 4.350 0.000 0.000 0.272 15 E C -2.380 174.199 176.600 -0.034 0.000 1.031 15 E CA -1.602 54.762 56.400 -0.059 0.000 0.872 15 E CB 1.832 31.502 29.700 -0.050 0.000 1.588 15 E HN 0.443 nan 8.360 nan 0.000 0.460 16 P HA -0.242 nan 4.420 nan 0.000 0.214 16 P C -0.085 177.202 177.300 -0.021 0.000 0.989 16 P CA 1.818 64.912 63.100 -0.011 0.000 1.008 16 P CB 0.023 31.720 31.700 -0.004 0.000 0.747 17 G N -2.602 106.183 108.800 -0.025 0.000 2.741 17 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 17 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 17 G C -0.704 174.172 174.900 -0.041 0.000 1.457 17 G CA -0.376 44.704 45.100 -0.033 0.000 1.098 17 G HN 0.248 nan 8.290 nan 0.000 0.536 18 L N 0.390 121.581 121.223 -0.055 0.000 1.386 18 L HA 0.608 4.948 4.340 0.000 0.000 0.053 18 L C -0.113 176.704 176.870 -0.088 0.000 1.630 18 L CA 0.331 55.132 54.840 -0.064 0.000 1.044 18 L CB -1.358 40.665 42.059 -0.061 0.000 2.006 18 L HN 0.970 nan 8.230 nan 0.000 0.416 19 K N 0.336 120.671 120.400 -0.108 0.000 2.682 19 K HA -0.096 4.224 4.320 0.000 0.000 0.590 19 K C -0.667 175.827 176.600 -0.177 0.000 2.569 19 K CA 1.542 57.736 56.287 -0.156 0.000 1.990 19 K CB -0.289 32.118 32.500 -0.155 0.000 2.662 19 K HN 0.525 nan 8.250 nan 0.000 0.269 20 L N 1.443 122.520 121.223 -0.243 0.000 2.777 20 L HA 0.667 5.007 4.340 0.000 0.000 0.241 20 L C 0.035 176.709 176.870 -0.326 0.000 1.854 20 L CA -0.244 54.439 54.840 -0.262 0.000 2.070 20 L CB -0.015 41.898 42.059 -0.243 0.000 2.441 20 L HN 0.697 nan 8.230 nan 0.000 0.587 21 R N -0.205 120.076 120.500 -0.365 0.000 2.573 21 R HA 0.660 5.000 4.340 0.000 0.000 0.272 21 R C -0.579 175.581 176.300 -0.233 0.000 1.009 21 R CA -0.501 55.375 56.100 -0.373 0.000 1.059 21 R CB 0.893 30.819 30.300 -0.625 0.000 1.112 21 R HN 0.395 nan 8.270 nan 0.000 0.517 22 V N -2.256 117.598 119.914 -0.100 0.000 3.028 22 V HA 0.368 4.488 4.120 0.000 0.000 0.418 22 V C -0.931 175.216 176.094 0.089 0.000 1.433 22 V CA -0.875 61.412 62.300 -0.022 0.000 1.543 22 V CB -0.377 31.391 31.823 -0.092 0.000 1.329 22 V HN 0.714 nan 8.190 nan 0.000 0.646 23 E N 0.473 120.750 120.200 0.127 0.000 7.548 23 E HA -0.128 4.222 4.350 0.000 0.000 0.443 23 E C -0.177 176.474 176.600 0.085 0.000 0.387 23 E CA 0.305 56.775 56.400 0.117 0.000 0.714 23 E CB 0.043 29.806 29.700 0.104 0.000 0.961 23 E HN 0.651 nan 8.360 nan 0.000 0.264 24 K N 1.662 122.093 120.400 0.052 0.000 2.572 24 K HA -0.074 4.246 4.320 0.000 0.000 0.273 24 K C 0.377 176.965 176.600 -0.019 0.000 0.990 24 K CA 0.915 57.185 56.287 -0.029 0.000 1.097 24 K CB 0.070 32.526 32.500 -0.075 0.000 0.819 24 K HN 0.336 nan 8.250 nan 0.000 0.482 25 L N 2.152 123.346 121.223 -0.048 0.000 2.436 25 L HA 0.128 4.468 4.340 0.000 0.000 0.268 25 L C 0.431 177.288 176.870 -0.021 0.000 0.974 25 L CA -0.723 54.122 54.840 0.007 0.000 0.826 25 L CB 1.811 43.916 42.059 0.075 0.000 1.291 25 L HN 0.506 nan 8.230 nan 0.000 0.406 26 D N 2.326 122.722 120.400 -0.007 0.000 2.488 26 D HA 0.138 4.778 4.640 0.000 0.000 0.260 26 D C 0.373 176.702 176.300 0.049 0.000 1.273 26 D CA 0.187 54.187 54.000 -0.000 0.000 0.912 26 D CB 0.266 41.067 40.800 0.002 0.000 0.982 26 D HN 0.523 nan 8.370 nan 0.000 0.492 27 A N 0.854 123.736 122.820 0.102 0.000 2.260 27 A HA 0.292 4.612 4.320 0.000 0.000 0.308 27 A C 0.517 178.203 177.584 0.171 0.000 1.254 27 A CA -0.652 51.456 52.037 0.119 0.000 0.874 27 A CB 0.481 19.546 19.000 0.109 0.000 1.153 27 A HN 0.302 nan 8.150 nan 0.000 0.527 28 E N 3.359 123.620 120.200 0.102 0.000 2.521 28 E HA -0.100 4.251 4.350 0.000 0.000 0.269 28 E C -1.039 175.580 176.600 0.031 0.000 1.182 28 E CA -0.392 56.057 56.400 0.082 0.000 1.053 28 E CB 0.264 29.987 29.700 0.039 0.000 1.013 28 E HN 0.563 nan 8.360 nan 0.000 0.470 29 P HA -0.216 nan 4.420 nan 0.000 0.209 29 P C 0.758 177.990 177.300 -0.113 0.000 1.167 29 P CA 1.945 64.979 63.100 -0.109 0.000 0.941 29 P CB -0.035 31.632 31.700 -0.055 0.000 0.787 30 G N -1.339 107.425 108.800 -0.059 0.000 4.098 30 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 30 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 30 G C 0.505 175.387 174.900 -0.029 0.000 1.187 30 G CA 0.277 45.347 45.100 -0.050 0.000 0.964 30 G HN 0.545 nan 8.290 nan 0.000 0.559 31 A N -0.026 122.782 122.820 -0.020 0.000 2.296 31 A HA 0.767 5.088 4.320 0.000 0.000 0.276 31 A C 0.359 177.939 177.584 -0.007 0.000 1.356 31 A CA 0.015 52.049 52.037 -0.005 0.000 0.825 31 A CB 0.564 19.571 19.000 0.011 0.000 1.308 31 A HN 0.211 nan 8.150 nan 0.000 0.515 32 T N 0.496 115.050 114.554 0.000 0.000 3.089 32 T HA 0.458 4.808 4.350 0.000 0.000 0.340 32 T C -0.480 174.223 174.700 0.005 0.000 1.008 32 T CA -0.152 61.948 62.100 -0.001 0.000 1.096 32 T CB 0.297 69.162 68.868 -0.004 0.000 1.024 32 T HN 1.162 nan 8.240 nan 0.000 0.477 33 V N 1.091 121.011 119.914 0.009 0.000 2.686 33 V HA 0.642 4.762 4.120 0.000 0.000 0.295 33 V C 0.155 176.255 176.094 0.010 0.000 1.057 33 V CA -0.688 61.620 62.300 0.014 0.000 1.012 33 V CB 1.540 33.376 31.823 0.022 0.000 1.006 33 V HN 0.828 nan 8.190 nan 0.000 0.477 34 E N 3.673 123.880 120.200 0.012 0.000 2.156 34 E HA 0.353 4.703 4.350 0.000 0.000 0.279 34 E C -0.853 175.756 176.600 0.015 0.000 0.965 34 E CA -0.861 55.545 56.400 0.010 0.000 0.789 34 E CB 1.502 31.209 29.700 0.010 0.000 1.098 34 E HN 0.750 nan 8.360 nan 0.000 0.397 35 L N 8.076 129.308 121.223 0.015 0.000 2.598 35 L HA 0.168 4.508 4.340 0.000 0.000 0.241 35 L C -1.548 175.334 176.870 0.020 0.000 1.244 35 L CA -1.475 53.377 54.840 0.021 0.000 1.198 35 L CB 0.005 42.079 42.059 0.025 0.000 1.448 35 L HN 0.564 nan 8.230 nan 0.000 0.406 36 P HA -0.189 nan 4.420 nan 0.000 0.218 36 P C 0.794 178.106 177.300 0.019 0.000 1.150 36 P CA 1.013 64.123 63.100 0.017 0.000 0.841 36 P CB -0.233 31.476 31.700 0.015 0.000 0.784 37 V N -0.744 119.183 119.914 0.021 0.000 2.441 37 V HA 0.156 4.276 4.120 0.000 0.000 0.279 37 V C 0.277 176.385 176.094 0.023 0.000 0.990 37 V CA 0.359 62.672 62.300 0.022 0.000 1.116 37 V CB -1.264 30.574 31.823 0.026 0.000 0.977 37 V HN 0.000 nan 8.190 nan 0.000 0.470 38 L N 5.896 127.132 121.223 0.022 0.000 2.513 38 L HA 0.664 5.004 4.340 0.000 0.000 0.261 38 L C -1.511 175.377 176.870 0.030 0.000 0.945 38 L CA -0.580 54.275 54.840 0.025 0.000 0.848 38 L CB 2.109 44.183 42.059 0.025 0.000 1.334 38 L HN 0.489 nan 8.230 nan 0.000 0.407 39 L N 5.233 126.479 121.223 0.038 0.000 2.409 39 L HA 0.666 5.006 4.340 0.000 0.000 0.262 39 L C -0.194 176.732 176.870 0.094 0.000 0.992 39 L CA -0.807 54.065 54.840 0.053 0.000 0.817 39 L CB 1.654 43.740 42.059 0.045 0.000 1.350 39 L HN 0.593 nan 8.230 nan 0.000 0.411 40 L N 0.449 121.737 121.223 0.108 0.000 0.598 40 L HA -0.067 4.273 4.340 0.000 0.000 0.356 40 L C 0.317 177.312 176.870 0.208 0.000 1.008 40 L CA 1.065 56.006 54.840 0.169 0.000 1.223 40 L CB -1.604 40.634 42.059 0.298 0.000 0.045 40 L HN 0.989 nan 8.230 nan 0.000 0.093 41 G N -1.436 107.502 108.800 0.230 0.000 2.682 41 G HA2 0.598 4.558 3.960 0.000 0.000 0.303 41 G HA3 0.598 4.558 3.960 0.000 0.000 0.303 41 G C 0.415 175.415 174.900 0.167 0.000 1.341 41 G CA 0.116 45.347 45.100 0.218 0.000 0.784 41 G HN 1.131 nan 8.290 nan 0.000 0.497 42 G N -1.021 107.861 108.800 0.136 0.000 3.042 42 G HA2 0.344 4.304 3.960 0.000 0.000 0.212 42 G HA3 0.344 4.304 3.960 0.000 0.000 0.212 42 G C 0.350 175.231 174.900 -0.033 0.000 1.166 42 G CA 0.376 45.502 45.100 0.044 0.000 0.767 42 G HN 0.345 nan 8.290 nan 0.000 0.546 43 E N 0.585 120.774 120.200 -0.017 0.000 2.734 43 E HA 0.176 4.526 4.350 0.000 0.000 0.211 43 E C -0.142 176.438 176.600 -0.034 0.000 0.991 43 E CA -0.363 56.022 56.400 -0.025 0.000 1.065 43 E CB 0.232 29.930 29.700 -0.003 0.000 1.047 43 E HN 0.410 nan 8.360 nan 0.000 0.470 44 K N -0.202 120.164 120.400 -0.057 0.000 4.215 44 K HA -0.109 4.211 4.320 0.000 0.000 0.318 44 K C 0.251 176.842 176.600 -0.016 0.000 1.077 44 K CA 0.672 56.928 56.287 -0.051 0.000 0.979 44 K CB -2.171 30.299 32.500 -0.049 0.000 1.497 44 K HN 0.062 nan 8.250 nan 0.000 0.436 45 T N -0.642 113.916 114.554 0.006 0.000 3.015 45 T HA 0.108 4.458 4.350 0.000 0.000 0.250 45 T C 1.377 176.092 174.700 0.024 0.000 1.057 45 T CA 0.381 62.493 62.100 0.022 0.000 1.066 45 T CB 0.376 69.268 68.868 0.040 0.000 0.959 45 T HN 0.445 nan 8.240 nan 0.000 0.488 46 V N 1.896 121.827 119.914 0.028 0.000 0.855 46 V HA -0.246 3.874 4.120 0.000 0.000 0.100 46 V C -0.555 175.558 176.094 0.031 0.000 0.982 46 V CA 1.464 63.781 62.300 0.029 0.000 3.011 46 V CB -0.516 31.315 31.823 0.013 0.000 0.429 46 V HN 0.745 nan 8.190 nan 0.000 0.116 47 V N -1.790 118.138 119.914 0.024 0.000 2.577 47 V HA 0.817 4.937 4.120 0.000 0.000 0.294 47 V C 0.863 176.965 176.094 0.015 0.000 1.052 47 V CA 0.372 62.684 62.300 0.021 0.000 0.891 47 V CB 0.625 32.462 31.823 0.023 0.000 1.017 47 V HN 1.974 nan 8.190 nan 0.000 0.436 48 G N 4.813 113.621 108.800 0.013 0.000 2.875 48 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 48 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 48 G C 0.674 175.579 174.900 0.008 0.000 1.293 48 G CA 2.195 47.300 45.100 0.009 0.000 0.789 48 G HN 0.904 nan 8.290 nan 0.000 0.677 49 T N 1.168 115.727 114.554 0.008 0.000 3.564 49 T HA 0.315 4.665 4.350 0.000 0.000 0.266 49 T C -1.112 173.593 174.700 0.009 0.000 1.106 49 T CA 0.116 62.220 62.100 0.007 0.000 1.134 49 T CB -0.171 68.700 68.868 0.006 0.000 2.476 49 T HN 0.045 nan 8.240 nan 0.000 0.471 50 P HA 0.153 nan 4.420 nan 0.000 0.222 50 P C -0.221 177.087 177.300 0.012 0.000 1.153 50 P CA 0.592 63.697 63.100 0.009 0.000 0.798 50 P CB 0.134 31.837 31.700 0.006 0.000 0.796 51 V N -1.124 118.798 119.914 0.012 0.000 2.960 51 V HA 0.292 4.412 4.120 0.000 0.000 0.315 51 V C -0.206 175.898 176.094 0.016 0.000 1.087 51 V CA -1.103 61.206 62.300 0.016 0.000 0.982 51 V CB 2.609 34.441 31.823 0.014 0.000 1.039 51 V HN -0.340 nan 8.190 nan 0.000 0.437 52 V N 2.703 122.629 119.914 0.020 0.000 2.339 52 V HA 0.274 4.394 4.120 0.000 0.000 0.261 52 V C 1.095 177.200 176.094 0.017 0.000 1.058 52 V CA 0.298 62.610 62.300 0.020 0.000 0.897 52 V CB -0.102 31.736 31.823 0.025 0.000 1.052 52 V HN 0.977 nan 8.190 nan 0.000 0.480 53 E N 4.534 124.742 120.200 0.014 0.000 2.124 53 E HA -0.238 4.112 4.350 0.000 0.000 0.244 53 E C 1.274 177.882 176.600 0.013 0.000 1.019 53 E CA 1.744 58.152 56.400 0.012 0.000 0.941 53 E CB -0.284 29.422 29.700 0.010 0.000 0.851 53 E HN 0.854 nan 8.360 nan 0.000 0.537 54 G N 0.080 108.888 108.800 0.012 0.000 2.821 54 G HA2 0.383 4.343 3.960 0.000 0.000 0.289 54 G HA3 0.383 4.343 3.960 0.000 0.000 0.289 54 G C -0.878 174.031 174.900 0.015 0.000 0.771 54 G CA 0.393 45.501 45.100 0.012 0.000 1.908 54 G HN 0.424 nan 8.290 nan 0.000 0.539 55 A N 1.609 124.439 122.820 0.016 0.000 2.528 55 A HA 0.664 4.984 4.320 0.000 0.000 0.306 55 A C -0.307 177.288 177.584 0.018 0.000 1.042 55 A CA -0.177 51.871 52.037 0.019 0.000 0.950 55 A CB 0.553 19.567 19.000 0.023 0.000 1.374 55 A HN 1.557 nan 8.150 nan 0.000 0.387 56 S N 0.508 116.218 115.700 0.016 0.000 2.549 56 S HA 0.798 5.268 4.470 0.000 0.000 0.280 56 S C -0.952 173.656 174.600 0.013 0.000 1.109 56 S CA -0.627 57.581 58.200 0.015 0.000 0.905 56 S CB 1.671 64.879 63.200 0.013 0.000 1.081 56 S HN 2.041 nan 8.310 nan 0.000 0.477 57 V N 3.095 123.016 119.914 0.012 0.000 2.357 57 V HA 0.602 4.722 4.120 0.000 0.000 0.284 57 V C -0.677 175.419 176.094 0.004 0.000 1.018 57 V CA -0.527 61.777 62.300 0.007 0.000 0.841 57 V CB 1.103 32.928 31.823 0.004 0.000 0.991 57 V HN 0.898 nan 8.190 nan 0.000 0.437 58 V N 6.855 126.769 119.914 0.001 0.000 2.583 58 V HA 0.767 4.887 4.120 0.000 0.000 0.287 58 V C 0.607 176.696 176.094 -0.009 0.000 1.051 58 V CA 0.456 62.755 62.300 -0.002 0.000 1.010 58 V CB 1.111 32.933 31.823 -0.002 0.000 0.988 58 V HN 1.164 nan 8.190 nan 0.000 0.478 59 A N 4.124 126.938 122.820 -0.010 0.000 2.427 59 A HA 0.678 4.998 4.320 0.000 0.000 0.298 59 A C -0.610 176.963 177.584 -0.018 0.000 1.036 59 A CA -0.653 51.372 52.037 -0.020 0.000 0.701 59 A CB 1.396 20.380 19.000 -0.026 0.000 1.250 59 A HN 0.814 nan 8.150 nan 0.000 0.412 60 E N 1.764 121.949 120.200 -0.026 0.000 2.231 60 E HA 0.479 4.829 4.350 0.000 0.000 0.277 60 E C -1.011 175.568 176.600 -0.035 0.000 0.999 60 E CA -0.529 55.855 56.400 -0.026 0.000 0.827 60 E CB 1.705 31.389 29.700 -0.027 0.000 1.101 60 E HN 0.616 nan 8.360 nan 0.000 0.393 61 V N 6.429 126.323 119.914 -0.034 0.000 2.530 61 V HA 0.050 4.170 4.120 0.000 0.000 0.282 61 V C 0.593 176.638 176.094 -0.081 0.000 1.048 61 V CA -0.306 61.963 62.300 -0.052 0.000 0.997 61 V CB 0.931 32.731 31.823 -0.038 0.000 0.987 61 V HN 0.779 nan 8.190 nan 0.000 0.477 62 L N 6.351 127.520 121.223 -0.090 0.000 2.477 62 L HA 0.524 4.864 4.340 0.000 0.000 0.220 62 L C 1.019 177.817 176.870 -0.120 0.000 1.106 62 L CA 1.331 56.118 54.840 -0.089 0.000 0.851 62 L CB -1.110 40.905 42.059 -0.074 0.000 0.994 62 L HN 0.991 nan 8.230 nan 0.000 0.462 63 G N -1.803 106.884 108.800 -0.188 0.000 2.369 63 G HA2 0.164 4.124 3.960 0.000 0.000 0.293 63 G HA3 0.164 4.124 3.960 0.000 0.000 0.293 63 G C -1.150 173.588 174.900 -0.269 0.000 1.301 63 G CA -0.797 44.127 45.100 -0.294 0.000 0.913 63 G HN 0.057 nan 8.290 nan 0.000 0.540 64 H N -0.693 118.432 119.070 0.092 0.000 2.960 64 H HA 0.865 5.421 4.556 0.000 0.000 0.302 64 H C 0.472 175.890 175.328 0.150 0.000 1.515 64 H CA -0.121 56.010 56.048 0.139 0.000 1.431 64 H CB 1.569 31.369 29.762 0.062 0.000 1.890 64 H HN 1.945 nan 8.280 nan 0.000 0.762 65 G N 0.494 109.378 108.800 0.140 0.000 2.158 65 G HA2 0.145 4.105 3.960 0.000 0.000 0.238 65 G HA3 0.145 4.105 3.960 0.000 0.000 0.238 65 G C -1.293 173.199 174.900 -0.680 0.000 1.723 65 G CA -1.138 43.865 45.100 -0.161 0.000 0.911 65 G HN 0.373 nan 8.290 nan 0.000 0.741 66 R N 0.706 120.960 120.500 -0.409 0.000 2.522 66 R HA 0.457 4.797 4.340 0.000 0.000 0.284 66 R C 1.369 177.383 176.300 -0.478 0.000 1.032 66 R CA 0.869 56.723 56.100 -0.410 0.000 1.049 66 R CB 0.764 30.925 30.300 -0.230 0.000 0.956 66 R HN 0.761 nan 8.270 nan 0.000 0.422 67 G N 1.703 110.230 108.800 -0.455 0.000 2.651 67 G HA2 0.088 4.048 3.960 0.000 0.000 0.260 67 G HA3 0.088 4.048 3.960 0.000 0.000 0.260 67 G C -0.559 174.266 174.900 -0.125 0.000 1.216 67 G CA -0.599 44.358 45.100 -0.237 0.000 0.913 67 G HN 0.407 nan 8.290 nan 0.000 0.535 68 K N 0.091 120.469 120.400 -0.037 0.000 2.472 68 K HA 0.041 4.361 4.320 0.000 0.000 0.280 68 K C 0.724 177.299 176.600 -0.041 0.000 1.028 68 K CA 0.018 56.289 56.287 -0.026 0.000 1.045 68 K CB 0.384 32.889 32.500 0.008 0.000 0.902 68 K HN 0.453 nan 8.250 nan 0.000 0.478 69 K N 4.099 124.470 120.400 -0.049 0.000 2.489 69 K HA 0.049 4.369 4.320 0.000 0.000 0.278 69 K C -0.638 175.958 176.600 -0.007 0.000 1.000 69 K CA 0.377 56.636 56.287 -0.047 0.000 1.012 69 K CB 0.228 32.705 32.500 -0.038 0.000 0.903 69 K HN 0.592 nan 8.250 nan 0.000 0.485 70 I N 5.703 126.284 120.570 0.018 0.000 2.436 70 I HA 0.202 4.372 4.170 0.000 0.000 0.289 70 I C -0.560 175.596 176.117 0.065 0.000 1.010 70 I CA -0.907 60.426 61.300 0.055 0.000 1.098 70 I CB 1.529 39.588 38.000 0.099 0.000 1.266 70 I HN 0.508 nan 8.210 nan 0.000 0.434 71 L N 7.017 128.266 121.223 0.043 0.000 2.265 71 L HA 0.372 4.712 4.340 0.000 0.000 0.288 71 L C -0.307 176.586 176.870 0.038 0.000 1.058 71 L CA -0.838 54.024 54.840 0.037 0.000 0.809 71 L CB 1.259 43.330 42.059 0.020 0.000 1.179 71 L HN 0.368 nan 8.230 nan 0.000 0.429 72 V N 0.927 120.865 119.914 0.040 0.000 2.294 72 V HA 0.481 4.601 4.120 0.000 0.000 0.272 72 V C 0.235 176.343 176.094 0.024 0.000 1.027 72 V CA -0.535 61.784 62.300 0.031 0.000 0.823 72 V CB 0.812 32.648 31.823 0.022 0.000 1.030 72 V HN 0.761 nan 8.190 nan 0.000 0.457 73 S N 3.816 119.533 115.700 0.028 0.000 2.451 73 S HA 0.714 5.184 4.470 0.000 0.000 0.301 73 S C -0.577 174.058 174.600 0.057 0.000 1.116 73 S CA -0.869 57.348 58.200 0.028 0.000 1.093 73 S CB 1.546 64.760 63.200 0.024 0.000 1.017 73 S HN 0.774 nan 8.310 nan 0.000 0.482 74 K N 1.841 122.270 120.400 0.048 0.000 2.164 74 K HA 0.644 4.964 4.320 0.000 0.000 0.258 74 K C -1.519 175.170 176.600 0.149 0.000 0.951 74 K CA -0.600 55.754 56.287 0.112 0.000 0.844 74 K CB 1.512 34.087 32.500 0.125 0.000 1.099 74 K HN 0.675 nan 8.250 nan 0.000 0.435 75 F N 1.884 121.891 119.950 0.094 0.000 2.588 75 F HA 0.361 4.888 4.527 0.000 0.000 0.318 75 F C -1.526 174.390 175.800 0.194 0.000 1.155 75 F CA -0.634 57.432 58.000 0.109 0.000 0.967 75 F CB 1.455 40.480 39.000 0.041 0.000 1.236 75 F HN 0.257 nan 8.300 nan 0.000 0.455 76 K N 5.136 125.288 120.400 -0.413 0.000 2.394 76 K HA 0.757 5.077 4.320 0.000 0.000 0.260 76 K C -0.339 175.859 176.600 -0.669 0.000 0.967 76 K CA -0.808 55.287 56.287 -0.319 0.000 0.855 76 K CB 1.786 34.205 32.500 -0.135 0.000 1.101 76 K HN 0.753 nan 8.250 nan 0.000 0.433 77 A N 2.722 125.324 122.820 -0.363 0.000 2.429 77 A HA 0.069 4.389 4.320 0.000 0.000 0.242 77 A C -0.190 177.331 177.584 -0.105 0.000 1.088 77 A CA 0.099 52.051 52.037 -0.141 0.000 0.784 77 A CB -0.090 18.996 19.000 0.143 0.000 1.038 77 A HN 0.908 nan 8.150 nan 0.000 0.501 78 K N -1.002 119.384 120.400 -0.023 0.000 3.356 78 K HA -0.148 4.172 4.320 0.000 0.000 0.270 78 K C 0.013 176.585 176.600 -0.046 0.000 0.901 78 K CA 0.733 57.011 56.287 -0.015 0.000 0.688 78 K CB -1.437 31.064 32.500 0.002 0.000 1.460 78 K HN 0.719 nan 8.250 nan 0.000 0.458 79 V N -0.331 119.539 119.914 -0.074 0.000 3.799 79 V HA -0.070 4.050 4.120 0.000 0.000 0.274 79 V C -0.453 175.618 176.094 -0.038 0.000 1.719 79 V CA 0.171 62.435 62.300 -0.061 0.000 1.171 79 V CB 0.384 32.155 31.823 -0.086 0.000 0.963 79 V HN 0.517 nan 8.190 nan 0.000 0.383 80 Q N -0.358 119.407 119.800 -0.058 0.000 2.487 80 Q HA -0.244 4.096 4.340 0.000 0.000 0.279 80 Q C -0.485 175.516 176.000 0.002 0.000 1.228 80 Q CA 1.207 56.995 55.803 -0.024 0.000 0.873 80 Q CB -2.294 26.446 28.738 0.004 0.000 1.260 80 Q HN 0.843 nan 8.270 nan 0.000 0.471 81 Y N 0.283 120.457 120.300 -0.211 0.000 2.402 81 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 81 Y C -0.024 175.778 175.900 -0.164 0.000 0.960 81 Y CA -0.861 57.137 58.100 -0.169 0.000 1.228 81 Y CB 0.667 39.018 38.460 -0.182 0.000 1.120 81 Y HN -0.031 nan 8.280 nan 0.000 0.491 82 R N 4.359 124.611 120.500 -0.414 0.000 2.686 82 R HA 0.633 4.973 4.340 0.000 0.000 0.286 82 R C -1.358 174.685 176.300 -0.428 0.000 0.969 82 R CA -0.996 54.936 56.100 -0.281 0.000 0.898 82 R CB 1.530 31.810 30.300 -0.033 0.000 1.183 82 R HN 0.533 nan 8.270 nan 0.000 0.456 83 R N 1.639 121.948 120.500 -0.319 0.000 2.512 83 R HA 0.297 4.637 4.340 0.000 0.000 0.291 83 R C -1.178 175.061 176.300 -0.102 0.000 1.097 83 R CA -0.708 55.242 56.100 -0.249 0.000 0.940 83 R CB 2.091 32.191 30.300 -0.332 0.000 1.198 83 R HN 0.512 nan 8.270 nan 0.000 0.429 84 K N 2.503 122.865 120.400 -0.064 0.000 2.265 84 K HA 0.339 4.659 4.320 0.000 0.000 0.267 84 K C -0.871 175.721 176.600 -0.013 0.000 0.994 84 K CA -0.595 55.677 56.287 -0.026 0.000 0.860 84 K CB 1.071 33.560 32.500 -0.018 0.000 1.099 84 K HN 0.248 nan 8.250 nan 0.000 0.448 85 K N 2.305 122.707 120.400 0.004 0.000 2.463 85 K HA 0.412 4.733 4.320 0.000 0.000 0.255 85 K C -0.971 175.654 176.600 0.042 0.000 0.942 85 K CA -0.518 55.781 56.287 0.020 0.000 0.814 85 K CB 1.830 34.343 32.500 0.021 0.000 1.122 85 K HN 0.607 nan 8.250 nan 0.000 0.425 86 G N 3.123 111.948 108.800 0.042 0.000 2.329 86 G HA2 0.330 4.290 3.960 0.000 0.000 0.309 86 G HA3 0.330 4.290 3.960 0.000 0.000 0.309 86 G C -1.345 173.606 174.900 0.085 0.000 1.110 86 G CA -0.172 44.955 45.100 0.046 0.000 0.923 86 G HN 0.709 nan 8.290 nan 0.000 0.430 87 H N 1.885 120.950 119.070 -0.009 0.000 2.529 87 H HA 0.642 5.198 4.556 0.000 0.000 0.348 87 H C -0.299 175.020 175.328 -0.016 0.000 1.079 87 H CA -0.876 55.166 56.048 -0.010 0.000 1.198 87 H CB 1.193 30.953 29.762 -0.004 0.000 1.521 87 H HN 0.431 nan 8.280 nan 0.000 0.514 88 R N 4.179 124.225 120.500 -0.757 0.000 2.473 88 R HA 0.211 4.551 4.340 0.000 0.000 0.303 88 R C -0.861 175.043 176.300 -0.660 0.000 1.002 88 R CA -1.062 54.701 56.100 -0.561 0.000 0.884 88 R CB 1.825 31.955 30.300 -0.282 0.000 1.173 88 R HN 0.551 nan 8.270 nan 0.000 0.464 89 Q N 4.355 123.855 119.800 -0.499 0.000 2.296 89 Q HA 0.217 4.557 4.340 0.000 0.000 0.262 89 Q C -2.108 173.780 176.000 -0.187 0.000 0.981 89 Q CA -1.514 54.169 55.803 -0.201 0.000 0.905 89 Q CB 1.431 30.190 28.738 0.035 0.000 1.186 89 Q HN 0.357 nan 8.270 nan 0.000 0.399 90 P HA 0.227 nan 4.420 nan 0.000 0.288 90 P C -1.270 176.003 177.300 -0.045 0.000 1.267 90 P CA -0.228 62.758 63.100 -0.191 0.000 0.815 90 P CB 0.765 32.388 31.700 -0.128 0.000 0.989 91 Y N -1.071 119.235 120.300 0.010 0.000 2.790 91 Y HA 0.850 5.400 4.550 0.000 0.000 0.323 91 Y C -0.626 175.318 175.900 0.073 0.000 1.230 91 Y CA -1.767 56.348 58.100 0.026 0.000 1.121 91 Y CB -0.019 38.450 38.460 0.016 0.000 1.328 91 Y HN 0.425 nan 8.280 nan 0.000 0.514 92 T N -1.491 113.302 114.554 0.398 0.000 2.991 92 T HA 0.458 4.808 4.350 0.000 0.000 0.303 92 T C -1.198 173.529 174.700 0.045 0.000 1.015 92 T CA -0.851 61.447 62.100 0.330 0.000 1.007 92 T CB 1.630 70.688 68.868 0.317 0.000 1.034 92 T HN 0.647 nan 8.240 nan 0.000 0.446 93 E N 2.740 122.920 120.200 -0.034 0.000 2.152 93 E HA 0.442 4.792 4.350 0.000 0.000 0.285 93 E C -0.343 176.195 176.600 -0.104 0.000 1.043 93 E CA -0.510 55.795 56.400 -0.158 0.000 0.839 93 E CB 1.034 30.627 29.700 -0.179 0.000 1.069 93 E HN 0.529 nan 8.360 nan 0.000 0.399 94 L N 3.311 124.462 121.223 -0.119 0.000 2.358 94 L HA 0.558 4.899 4.340 0.000 0.000 0.268 94 L C -0.263 176.550 176.870 -0.096 0.000 1.032 94 L CA -0.964 53.822 54.840 -0.090 0.000 0.805 94 L CB 1.121 43.129 42.059 -0.085 0.000 1.253 94 L HN 0.396 nan 8.230 nan 0.000 0.452 95 L N 2.884 124.063 121.223 -0.073 0.000 2.485 95 L HA 0.391 4.731 4.340 0.000 0.000 0.260 95 L C -0.609 176.229 176.870 -0.053 0.000 0.998 95 L CA -0.798 54.003 54.840 -0.065 0.000 0.883 95 L CB 1.055 43.081 42.059 -0.054 0.000 1.196 95 L HN 0.402 nan 8.230 nan 0.000 0.443 96 I N 4.746 125.282 120.570 -0.057 0.000 2.821 96 I HA -0.065 4.105 4.170 0.000 0.000 0.294 96 I C 1.112 177.210 176.117 -0.032 0.000 1.210 96 I CA 0.540 61.813 61.300 -0.045 0.000 1.430 96 I CB 0.313 38.283 38.000 -0.049 0.000 1.356 96 I HN 0.703 nan 8.210 nan 0.000 0.563 97 K N 5.793 126.179 120.400 -0.024 0.000 2.107 97 K HA 0.124 4.444 4.320 0.000 0.000 0.211 97 K C 0.409 177.002 176.600 -0.011 0.000 1.024 97 K CA 0.848 57.124 56.287 -0.017 0.000 0.953 97 K CB 0.218 32.710 32.500 -0.014 0.000 0.831 97 K HN 0.793 nan 8.250 nan 0.000 0.454 98 E N 1.156 121.352 120.200 -0.007 0.000 2.356 98 E HA 0.260 4.610 4.350 0.000 0.000 0.275 98 E C -0.082 176.519 176.600 0.001 0.000 0.904 98 E CA -0.568 55.831 56.400 -0.002 0.000 0.757 98 E CB 1.543 31.244 29.700 0.001 0.000 1.232 98 E HN 0.005 nan 8.360 nan 0.000 0.442 99 I N 0.087 120.661 120.570 0.007 0.000 3.555 99 I HA 0.203 4.373 4.170 0.000 0.000 0.343 99 I C 0.226 176.353 176.117 0.017 0.000 1.426 99 I CA -0.742 60.565 61.300 0.012 0.000 1.157 99 I CB -1.246 36.765 38.000 0.018 0.000 1.526 99 I HN 0.554 nan 8.210 nan 0.000 0.461 100 R N 1.072 121.580 120.500 0.013 0.000 2.457 100 R HA 0.492 4.833 4.340 0.000 0.000 0.335 100 R C 0.085 176.395 176.300 0.016 0.000 1.003 100 R CA 0.103 56.211 56.100 0.014 0.000 1.003 100 R CB -0.219 30.087 30.300 0.010 0.000 0.950 100 R HN 0.440 nan 8.270 nan 0.000 0.428 101 G N 0.000 108.812 108.800 0.020 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925