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 1nci_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSXDWVIPPI NLPENSRGPF PQELVRIRSX XXXXXSLRYS VTGPGADQPP DATA SEQUENCE TGIFIINPIS GQLSVTKPLD RELIARFHLR AHAVDINGNQ VENPIDIVIN DATA SEQUENCE VID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.903 174.900 0.004 0.000 0.946 -2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 W N 0.728 122.025 121.300 -0.005 0.000 2.193 2 W HA 0.315 4.975 4.660 0.000 0.000 0.338 2 W C 0.746 177.260 176.519 -0.009 0.000 1.310 2 W CA -0.264 57.077 57.345 -0.006 0.000 1.243 2 W CB 0.726 30.182 29.460 -0.007 0.000 1.165 2 W HN -0.236 nan 8.180 nan 0.000 0.566 3 V N 5.829 125.900 119.914 0.261 0.000 2.427 3 V HA 0.210 4.330 4.120 0.000 0.000 0.286 3 V C 0.384 176.546 176.094 0.113 0.000 1.034 3 V CA -1.089 61.294 62.300 0.138 0.000 0.893 3 V CB 0.873 32.753 31.823 0.094 0.000 0.982 3 V HN 0.208 nan 8.190 nan 0.000 0.452 4 I N 6.102 126.710 120.570 0.063 0.000 2.471 4 I HA 0.262 4.432 4.170 0.000 0.000 0.286 4 I C -1.951 174.174 176.117 0.012 0.000 1.079 4 I CA -2.127 59.188 61.300 0.024 0.000 1.398 4 I CB 0.630 38.628 38.000 -0.003 0.000 1.403 4 I HN 0.428 nan 8.210 nan 0.000 0.530 5 P HA 0.160 nan 4.420 nan 0.000 0.266 5 P C -2.394 174.896 177.300 -0.017 0.000 1.195 5 P CA -0.685 62.414 63.100 -0.001 0.000 0.768 5 P CB -0.202 31.493 31.700 -0.008 0.000 0.838 6 P HA 0.094 nan 4.420 nan 0.000 0.267 6 P C -0.466 176.813 177.300 -0.034 0.000 1.200 6 P CA 0.431 63.511 63.100 -0.033 0.000 0.772 6 P CB 0.305 31.991 31.700 -0.023 0.000 0.855 7 I N 3.108 123.647 120.570 -0.050 0.000 2.336 7 I HA 0.223 4.393 4.170 0.000 0.000 0.292 7 I C 0.341 176.447 176.117 -0.017 0.000 0.991 7 I CA -0.390 60.886 61.300 -0.040 0.000 1.227 7 I CB 0.743 38.703 38.000 -0.067 0.000 1.366 7 I HN 0.187 nan 8.210 nan 0.000 0.466 8 N N 7.118 125.818 118.700 0.002 0.000 2.424 8 N HA 0.428 5.168 4.740 0.000 0.000 0.271 8 N C -1.149 174.384 175.510 0.038 0.000 0.985 8 N CA -0.522 52.540 53.050 0.021 0.000 0.921 8 N CB 2.493 40.990 38.487 0.016 0.000 1.149 8 N HN 0.345 nan 8.380 nan 0.000 0.492 9 L N 3.887 125.149 121.223 0.065 0.000 2.333 9 L HA 0.609 4.950 4.340 0.000 0.000 0.280 9 L C -2.673 174.250 176.870 0.087 0.000 1.004 9 L CA -1.809 53.083 54.840 0.086 0.000 0.820 9 L CB 1.728 43.867 42.059 0.135 0.000 1.247 9 L HN 0.275 nan 8.230 nan 0.000 0.416 10 P HA 0.059 nan 4.420 nan 0.000 0.266 10 P C -1.013 176.337 177.300 0.083 0.000 1.195 10 P CA -0.019 63.121 63.100 0.066 0.000 0.768 10 P CB 0.462 32.193 31.700 0.052 0.000 0.838 11 E N 3.193 123.437 120.200 0.074 0.000 2.373 11 E HA -0.024 4.326 4.350 0.000 0.000 0.267 11 E C -0.031 176.612 176.600 0.072 0.000 1.032 11 E CA -0.300 56.146 56.400 0.076 0.000 0.889 11 E CB -0.085 29.653 29.700 0.062 0.000 0.984 11 E HN 0.377 nan 8.360 nan 0.000 0.425 12 N N 2.081 120.824 118.700 0.073 0.000 2.686 12 N HA -0.212 4.528 4.740 0.000 0.000 0.261 12 N C -0.775 174.797 175.510 0.103 0.000 1.001 12 N CA 1.015 54.109 53.050 0.073 0.000 0.764 12 N CB -1.130 37.387 38.487 0.050 0.000 0.898 12 N HN 0.424 nan 8.380 nan 0.000 0.544 13 S N -0.458 115.334 115.700 0.152 0.000 2.585 13 S HA 0.218 4.688 4.470 0.000 0.000 0.273 13 S C 1.451 176.181 174.600 0.217 0.000 1.339 13 S CA -0.239 58.056 58.200 0.159 0.000 1.028 13 S CB 1.067 64.366 63.200 0.165 0.000 0.906 13 S HN 0.372 nan 8.310 nan 0.000 0.528 14 R N 2.055 122.604 120.500 0.082 0.000 2.275 14 R HA 0.188 4.528 4.340 0.000 0.000 0.199 14 R C 1.625 177.834 176.300 -0.152 0.000 0.989 14 R CA 0.568 56.695 56.100 0.046 0.000 1.016 14 R CB -0.647 29.652 30.300 -0.003 0.000 0.918 14 R HN 0.973 nan 8.270 nan 0.000 0.473 15 G N 1.333 109.857 108.800 -0.460 0.000 2.514 15 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 15 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 15 G C -2.005 172.576 174.900 -0.533 0.000 1.150 15 G CA -0.529 43.889 45.100 -1.137 0.000 0.959 15 G HN 0.214 nan 8.290 nan 0.000 0.556 16 P HA 0.559 nan 4.420 nan 0.000 0.271 16 P C -0.460 176.399 177.300 -0.735 0.000 1.244 16 P CA 0.000 62.816 63.100 -0.474 0.000 0.793 16 P CB 0.100 31.684 31.700 -0.193 0.000 0.984 17 F N -0.124 119.814 119.950 -0.021 0.000 2.508 17 F HA 0.406 4.933 4.527 0.000 0.000 0.325 17 F C -1.436 174.350 175.800 -0.024 0.000 1.090 17 F CA -1.959 56.025 58.000 -0.028 0.000 0.945 17 F CB 0.029 39.006 39.000 -0.039 0.000 1.156 17 F HN 0.214 nan 8.300 nan 0.000 0.463 18 P HA 0.089 nan 4.420 nan 0.000 0.272 18 P C -1.479 175.862 177.300 0.067 0.000 1.223 18 P CA -0.511 62.692 63.100 0.172 0.000 0.784 18 P CB 1.188 32.943 31.700 0.092 0.000 0.923 19 Q N 1.358 121.223 119.800 0.108 0.000 2.333 19 Q HA 0.181 4.521 4.340 0.000 0.000 0.265 19 Q C -0.498 175.526 176.000 0.039 0.000 0.989 19 Q CA -0.493 55.303 55.803 -0.012 0.000 0.842 19 Q CB 1.165 29.862 28.738 -0.068 0.000 1.262 19 Q HN 0.393 nan 8.270 nan 0.000 0.451 20 E N 3.797 124.001 120.200 0.006 0.000 2.384 20 E HA 0.003 4.353 4.350 0.000 0.000 0.266 20 E C 0.192 176.805 176.600 0.022 0.000 1.012 20 E CA 0.209 56.618 56.400 0.015 0.000 0.901 20 E CB 1.051 30.748 29.700 -0.005 0.000 0.967 20 E HN 0.634 nan 8.360 nan 0.000 0.435 21 L N 2.182 123.424 121.223 0.031 0.000 2.590 21 L HA 0.338 4.678 4.340 0.000 0.000 0.181 21 L C 0.332 177.200 176.870 -0.003 0.000 1.134 21 L CA 0.091 54.947 54.840 0.027 0.000 0.850 21 L CB 0.583 42.672 42.059 0.050 0.000 1.172 21 L HN 0.306 nan 8.230 nan 0.000 0.498 22 V N -0.544 119.361 119.914 -0.015 0.000 3.242 22 V HA 0.395 4.515 4.120 0.000 0.000 0.298 22 V C -1.579 174.485 176.094 -0.050 0.000 1.352 22 V CA -0.722 61.557 62.300 -0.036 0.000 1.052 22 V CB 2.789 34.585 31.823 -0.045 0.000 1.101 22 V HN 0.285 nan 8.190 nan 0.000 0.446 23 R N 4.293 124.753 120.500 -0.066 0.000 2.295 23 R HA 0.653 4.993 4.340 0.000 0.000 0.324 23 R C -1.411 174.811 176.300 -0.130 0.000 0.968 23 R CA -0.579 55.463 56.100 -0.095 0.000 0.837 23 R CB 1.097 31.346 30.300 -0.086 0.000 1.133 23 R HN 0.609 nan 8.270 nan 0.000 0.450 24 I N 6.415 126.874 120.570 -0.184 0.000 2.382 24 I HA 0.380 4.550 4.170 0.000 0.000 0.285 24 I C -0.082 175.791 176.117 -0.408 0.000 1.007 24 I CA -0.501 60.673 61.300 -0.211 0.000 1.142 24 I CB 0.884 38.789 38.000 -0.159 0.000 1.289 24 I HN 0.767 nan 8.210 nan 0.000 0.453 25 R N 2.941 123.243 120.500 -0.330 0.000 2.799 25 R HA 0.691 5.031 4.340 0.000 0.000 0.270 25 R C -0.610 175.649 176.300 -0.068 0.000 1.010 25 R CA -0.682 55.168 56.100 -0.417 0.000 0.916 25 R CB 1.757 31.869 30.300 -0.312 0.000 1.228 25 R HN 0.387 nan 8.270 nan 0.000 0.469 34 L N 2.632 123.789 121.223 -0.110 0.000 2.334 34 L HA 0.753 5.093 4.340 0.000 0.000 0.270 34 L C -0.430 176.221 176.870 -0.366 0.000 1.018 34 L CA -1.039 53.652 54.840 -0.249 0.000 0.811 34 L CB 1.401 43.258 42.059 -0.336 0.000 1.271 34 L HN 0.328 nan 8.230 nan 0.000 0.443 35 R N 1.116 121.351 120.500 -0.441 0.000 2.628 35 R HA 0.480 4.820 4.340 0.000 0.000 0.288 35 R C -1.498 174.523 176.300 -0.466 0.000 0.980 35 R CA -0.825 55.063 56.100 -0.354 0.000 0.891 35 R CB 1.932 32.146 30.300 -0.143 0.000 1.188 35 R HN 0.329 nan 8.270 nan 0.000 0.450 36 Y N -0.321 120.003 120.300 0.039 0.000 2.420 36 Y HA 0.585 5.135 4.550 0.001 0.000 0.334 36 Y C 0.801 176.738 175.900 0.062 0.000 1.094 36 Y CA -0.355 57.778 58.100 0.055 0.000 1.126 36 Y CB 2.139 40.626 38.460 0.043 0.000 1.217 36 Y HN 0.447 nan 8.280 nan 0.000 0.462 37 S N 0.703 116.559 115.700 0.259 0.000 2.607 37 S HA 0.757 5.227 4.470 0.000 0.000 0.273 37 S C -2.046 172.699 174.600 0.243 0.000 1.148 37 S CA -0.673 57.637 58.200 0.183 0.000 0.833 37 S CB 1.531 64.788 63.200 0.095 0.000 1.130 37 S HN 0.539 nan 8.310 nan 0.000 0.470 38 V N 2.983 123.010 119.914 0.188 0.000 2.789 38 V HA 0.907 5.027 4.120 0.000 0.000 0.311 38 V C -0.518 175.683 176.094 0.180 0.000 1.073 38 V CA 0.134 62.552 62.300 0.197 0.000 0.921 38 V CB 1.812 33.708 31.823 0.122 0.000 1.009 38 V HN 1.164 nan 8.190 nan 0.000 0.426 39 T N 2.166 116.854 114.554 0.222 0.000 2.916 39 T HA 0.995 5.345 4.350 0.000 0.000 0.292 39 T C 0.014 174.809 174.700 0.158 0.000 1.064 39 T CA -0.222 61.982 62.100 0.173 0.000 1.011 39 T CB 1.531 70.512 68.868 0.188 0.000 1.152 39 T HN 2.369 nan 8.240 nan 0.000 0.510 40 G N 0.807 109.689 108.800 0.137 0.000 2.440 40 G HA2 0.227 4.187 3.960 0.000 0.000 0.684 40 G HA3 0.227 4.187 3.960 0.000 0.000 0.684 40 G C -3.466 171.534 174.900 0.167 0.000 1.309 40 G CA -1.145 44.042 45.100 0.145 0.000 0.931 40 G HN 0.776 nan 8.290 nan 0.000 0.612 41 P HA 0.386 nan 4.420 nan 0.000 0.267 41 P C 1.085 178.605 177.300 0.367 0.000 1.209 41 P CA 2.193 65.432 63.100 0.232 0.000 0.763 41 P CB 0.854 32.680 31.700 0.211 0.000 0.816 42 G N 2.211 111.198 108.800 0.311 0.000 2.278 42 G HA2 -0.186 3.774 3.960 0.000 0.000 0.210 42 G HA3 -0.186 3.774 3.960 0.000 0.000 0.210 42 G C 0.689 175.714 174.900 0.209 0.000 1.000 42 G CA 0.376 45.662 45.100 0.310 0.000 0.635 42 G HN 0.683 nan 8.290 nan 0.000 0.495 43 A N 0.821 123.759 122.820 0.196 0.000 2.579 43 A HA 0.555 4.875 4.320 0.000 0.000 0.220 43 A C 1.659 179.299 177.584 0.092 0.000 2.352 43 A CA 1.571 53.694 52.037 0.144 0.000 1.183 43 A CB -0.251 18.838 19.000 0.149 0.000 1.311 43 A HN 0.636 nan 8.150 nan 0.000 0.534 44 D N -0.328 120.125 120.400 0.089 0.000 2.360 44 D HA 0.126 4.767 4.640 0.000 0.000 0.210 44 D C 0.377 176.714 176.300 0.061 0.000 1.047 44 D CA 0.198 54.235 54.000 0.062 0.000 0.854 44 D CB 0.029 40.858 40.800 0.048 0.000 0.936 44 D HN 0.462 nan 8.370 nan 0.000 0.514 45 Q N 0.351 120.200 119.800 0.082 0.000 2.348 45 Q HA 0.476 4.816 4.340 0.000 0.000 0.271 45 Q C -2.666 173.389 176.000 0.092 0.000 1.067 45 Q CA -2.338 53.512 55.803 0.079 0.000 0.839 45 Q CB 2.327 31.117 28.738 0.087 0.000 1.354 45 Q HN -0.109 nan 8.270 nan 0.000 0.447 46 P HA -0.065 nan 4.420 nan 0.000 0.263 46 P C -2.449 174.924 177.300 0.122 0.000 1.175 46 P CA -0.436 62.711 63.100 0.078 0.000 0.761 46 P CB -0.076 31.657 31.700 0.055 0.000 0.794 47 P HA 0.050 nan 4.420 nan 0.000 0.281 47 P C -0.180 177.160 177.300 0.066 0.000 1.286 47 P CA -0.072 63.081 63.100 0.089 0.000 0.772 47 P CB 0.217 31.979 31.700 0.103 0.000 0.862 48 T N -0.699 113.877 114.554 0.037 0.000 2.898 48 T HA 0.392 4.742 4.350 0.000 0.000 0.301 48 T C 1.252 175.941 174.700 -0.018 0.000 1.049 48 T CA 0.410 62.525 62.100 0.023 0.000 1.095 48 T CB 0.175 69.056 68.868 0.021 0.000 0.976 48 T HN 0.730 nan 8.240 nan 0.000 0.539 49 G N 1.772 110.560 108.800 -0.019 0.000 2.155 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 49 G C 0.670 175.485 174.900 -0.142 0.000 0.983 49 G CA 0.362 45.429 45.100 -0.054 0.000 0.676 49 G HN 0.805 nan 8.290 nan 0.000 0.528 50 I N -1.234 119.197 120.570 -0.233 0.000 2.333 50 I HA 0.173 4.343 4.170 0.000 0.000 0.246 50 I C 0.752 176.431 176.117 -0.731 0.000 1.106 50 I CA 0.900 61.880 61.300 -0.534 0.000 1.411 50 I CB -0.062 37.498 38.000 -0.734 0.000 1.082 50 I HN 0.125 nan 8.210 nan 0.000 0.420 51 F N 1.661 121.526 119.950 -0.142 0.000 2.482 51 F HA 0.535 5.062 4.527 0.000 0.000 0.331 51 F C 0.090 175.859 175.800 -0.050 0.000 1.115 51 F CA -1.100 56.833 58.000 -0.111 0.000 0.955 51 F CB 1.308 40.219 39.000 -0.148 0.000 1.136 51 F HN -0.183 nan 8.300 nan 0.000 0.452 52 I N 1.413 122.069 120.570 0.143 0.000 2.828 52 I HA 0.712 4.882 4.170 0.000 0.000 0.302 52 I C -1.608 174.564 176.117 0.092 0.000 1.101 52 I CA -1.001 60.354 61.300 0.092 0.000 1.031 52 I CB 2.806 40.836 38.000 0.049 0.000 1.231 52 I HN 0.608 nan 8.210 nan 0.000 0.427 53 I N 2.981 123.600 120.570 0.082 0.000 2.498 53 I HA 0.353 4.524 4.170 0.000 0.000 0.290 53 I C -0.551 175.613 176.117 0.078 0.000 1.032 53 I CA -0.548 60.796 61.300 0.074 0.000 1.073 53 I CB 2.001 40.050 38.000 0.082 0.000 1.251 53 I HN 0.836 nan 8.210 nan 0.000 0.426 54 N N 8.603 127.342 118.700 0.066 0.000 2.452 54 N HA 0.181 4.922 4.740 0.000 0.000 0.266 54 N C -1.669 173.917 175.510 0.127 0.000 1.209 54 N CA -1.130 51.964 53.050 0.073 0.000 0.929 54 N CB 1.007 39.525 38.487 0.051 0.000 1.063 54 N HN 0.355 nan 8.380 nan 0.000 0.472 55 P HA -0.163 nan 4.420 nan 0.000 0.222 55 P C 0.772 178.192 177.300 0.200 0.000 1.147 55 P CA 0.984 64.177 63.100 0.154 0.000 0.790 55 P CB 0.274 32.021 31.700 0.079 0.000 0.780 56 I N 0.334 121.007 120.570 0.170 0.000 2.512 56 I HA -0.068 4.102 4.170 0.000 0.000 0.247 56 I C 2.496 178.765 176.117 0.252 0.000 1.094 56 I CA 1.698 63.103 61.300 0.174 0.000 1.427 56 I CB -1.804 36.252 38.000 0.092 0.000 1.149 56 I HN 0.071 nan 8.210 nan 0.000 0.438 57 S N 0.470 116.257 115.700 0.145 0.000 2.470 57 S HA 0.127 4.597 4.470 0.000 0.000 0.225 57 S C 1.776 176.326 174.600 -0.083 0.000 1.006 57 S CA 0.712 58.945 58.200 0.056 0.000 0.934 57 S CB 0.054 63.266 63.200 0.020 0.000 0.778 57 S HN 0.614 nan 8.310 nan 0.000 0.517 58 G N 0.706 109.448 108.800 -0.096 0.000 2.159 58 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 58 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 58 G C -0.102 174.705 174.900 -0.155 0.000 0.977 58 G CA 0.258 45.163 45.100 -0.325 0.000 0.652 58 G HN 0.731 nan 8.290 nan 0.000 0.531 59 Q N -0.134 119.626 119.800 -0.067 0.000 2.244 59 Q HA 0.486 4.826 4.340 0.000 0.000 0.278 59 Q C 0.167 176.162 176.000 -0.009 0.000 1.093 59 Q CA -0.300 55.482 55.803 -0.035 0.000 0.916 59 Q CB 0.352 29.085 28.738 -0.007 0.000 1.159 59 Q HN 0.483 nan 8.270 nan 0.000 0.384 60 L N 3.620 124.838 121.223 -0.009 0.000 2.289 60 L HA 0.505 4.845 4.340 0.000 0.000 0.285 60 L C -1.042 175.863 176.870 0.059 0.000 1.049 60 L CA 0.450 55.306 54.840 0.026 0.000 0.804 60 L CB 1.767 43.823 42.059 -0.005 0.000 1.195 60 L HN 0.601 nan 8.230 nan 0.000 0.428 61 S N 2.856 118.617 115.700 0.101 0.000 2.632 61 S HA 0.700 5.170 4.470 0.000 0.000 0.289 61 S C -1.333 173.360 174.600 0.155 0.000 1.115 61 S CA -0.600 57.666 58.200 0.111 0.000 0.889 61 S CB 2.126 65.371 63.200 0.075 0.000 1.116 61 S HN 0.546 nan 8.310 nan 0.000 0.486 62 V N 2.077 122.066 119.914 0.125 0.000 2.555 62 V HA 0.552 4.672 4.120 0.000 0.000 0.302 62 V C 1.019 177.133 176.094 0.034 0.000 1.038 62 V CA -0.157 62.130 62.300 -0.021 0.000 0.887 62 V CB 1.681 33.495 31.823 -0.014 0.000 0.991 62 V HN 1.145 nan 8.190 nan 0.000 0.434 63 T N 2.474 116.927 114.554 -0.167 0.000 3.065 63 T HA 0.286 4.636 4.350 0.000 0.000 0.252 63 T C 0.326 174.736 174.700 -0.483 0.000 1.099 63 T CA 0.556 62.569 62.100 -0.144 0.000 1.063 63 T CB -0.177 68.598 68.868 -0.155 0.000 0.948 63 T HN 0.811 nan 8.240 nan 0.000 0.506 64 K N -0.321 119.557 120.400 -0.870 0.000 2.615 64 K HA 0.620 4.940 4.320 0.000 0.000 0.291 64 K C -3.621 172.331 176.600 -1.080 0.000 1.017 64 K CA -2.282 53.181 56.287 -1.373 0.000 0.882 64 K CB 0.421 32.536 32.500 -0.643 0.000 1.522 64 K HN -0.247 nan 8.250 nan 0.000 0.412 65 P HA 0.141 nan 4.420 nan 0.000 0.269 65 P C -1.172 176.038 177.300 -0.151 0.000 1.209 65 P CA -0.435 62.551 63.100 -0.190 0.000 0.776 65 P CB 0.324 32.001 31.700 -0.039 0.000 0.876 66 L N 2.824 124.023 121.223 -0.040 0.000 2.365 66 L HA 0.453 4.794 4.340 0.000 0.000 0.273 66 L C -0.052 176.848 176.870 0.050 0.000 1.000 66 L CA -0.359 54.481 54.840 0.001 0.000 0.819 66 L CB 1.421 43.508 42.059 0.046 0.000 1.284 66 L HN 0.311 nan 8.230 nan 0.000 0.418 67 D N 0.782 121.213 120.400 0.051 0.000 2.181 67 D HA 0.375 5.016 4.640 0.000 0.000 0.248 67 D C 0.857 177.198 176.300 0.068 0.000 1.020 67 D CA -0.390 53.640 54.000 0.050 0.000 0.891 67 D CB 1.527 42.344 40.800 0.029 0.000 1.187 67 D HN 0.405 nan 8.370 nan 0.000 0.443 68 R N 1.068 121.601 120.500 0.056 0.000 2.189 68 R HA -0.075 4.265 4.340 0.000 0.000 0.218 68 R C 1.746 178.058 176.300 0.020 0.000 1.074 68 R CA 0.336 56.463 56.100 0.046 0.000 0.991 68 R CB -0.033 30.290 30.300 0.037 0.000 0.883 68 R HN 0.408 nan 8.270 nan 0.000 0.457 69 E N 1.063 121.274 120.200 0.018 0.000 2.048 69 E HA -0.209 4.141 4.350 0.000 0.000 0.202 69 E C 1.853 178.451 176.600 -0.004 0.000 1.021 69 E CA 1.585 57.989 56.400 0.007 0.000 0.825 69 E CB -0.333 29.372 29.700 0.009 0.000 0.756 69 E HN 0.222 nan 8.360 nan 0.000 0.454 70 L N -1.219 120.004 121.223 -0.001 0.000 2.102 70 L HA 0.309 4.649 4.340 0.000 0.000 0.202 70 L C 0.814 177.650 176.870 -0.056 0.000 1.076 70 L CA 1.532 56.363 54.840 -0.014 0.000 0.761 70 L CB 0.245 42.307 42.059 0.005 0.000 0.921 70 L HN 0.200 nan 8.230 nan 0.000 0.444 71 I N -1.646 118.871 120.570 -0.088 0.000 2.586 71 I HA 0.280 4.450 4.170 0.000 0.000 0.288 71 I C 0.212 176.183 176.117 -0.242 0.000 1.147 71 I CA -0.142 61.001 61.300 -0.262 0.000 1.047 71 I CB 1.874 39.548 38.000 -0.543 0.000 1.244 71 I HN -0.120 nan 8.210 nan 0.000 0.429 72 A N 5.465 128.175 122.820 -0.183 0.000 2.252 72 A HA 0.314 4.635 4.320 0.000 0.000 0.213 72 A C 0.866 178.419 177.584 -0.052 0.000 1.188 72 A CA 0.399 52.401 52.037 -0.057 0.000 0.863 72 A CB 0.305 19.293 19.000 -0.021 0.000 0.893 72 A HN 0.681 nan 8.150 nan 0.000 0.495 73 R N -0.667 119.713 120.500 -0.201 0.000 2.533 73 R HA 0.561 4.902 4.340 0.000 0.000 0.288 73 R C -2.029 174.113 176.300 -0.263 0.000 1.039 73 R CA -0.479 55.543 56.100 -0.130 0.000 0.909 73 R CB 0.882 31.137 30.300 -0.075 0.000 1.195 73 R HN 0.127 nan 8.270 nan 0.000 0.438 74 F N 1.991 121.856 119.950 -0.142 0.000 2.492 74 F HA 0.417 4.944 4.527 0.000 0.000 0.327 74 F C -0.105 175.496 175.800 -0.332 0.000 1.079 74 F CA -0.655 57.279 58.000 -0.111 0.000 0.967 74 F CB 1.789 40.754 39.000 -0.058 0.000 1.169 74 F HN 0.493 nan 8.300 nan 0.000 0.472 75 H N 2.942 122.091 119.070 0.131 0.000 2.708 75 H HA 0.622 5.178 4.556 0.000 0.000 0.320 75 H C -0.732 174.628 175.328 0.053 0.000 0.991 75 H CA -0.389 55.691 56.048 0.053 0.000 1.243 75 H CB 0.927 30.709 29.762 0.032 0.000 1.446 75 H HN 0.390 nan 8.280 nan 0.000 0.502 76 L N 2.136 123.403 121.223 0.075 0.000 2.271 76 L HA 0.680 5.021 4.340 0.000 0.000 0.265 76 L C -0.025 176.868 176.870 0.038 0.000 1.013 76 L CA -1.159 53.715 54.840 0.057 0.000 0.820 76 L CB 1.974 44.024 42.059 -0.016 0.000 1.352 76 L HN 0.390 nan 8.230 nan 0.000 0.443 77 R N 0.400 120.926 120.500 0.044 0.000 2.532 77 R HA 0.689 5.029 4.340 0.000 0.000 0.297 77 R C -1.068 175.183 176.300 -0.082 0.000 0.984 77 R CA -0.651 55.419 56.100 -0.049 0.000 0.884 77 R CB 2.207 32.457 30.300 -0.083 0.000 1.182 77 R HN 0.736 nan 8.270 nan 0.000 0.442 78 A N 2.611 125.355 122.820 -0.126 0.000 2.310 78 A HA 0.537 4.857 4.320 0.000 0.000 0.299 78 A C -0.970 176.514 177.584 -0.166 0.000 1.147 78 A CA -0.413 51.605 52.037 -0.031 0.000 0.818 78 A CB 0.421 19.422 19.000 0.002 0.000 1.096 78 A HN 0.758 nan 8.150 nan 0.000 0.495 79 H N -0.205 118.938 119.070 0.121 0.000 2.622 79 H HA 0.711 5.267 4.556 0.000 0.000 0.363 79 H C -0.184 175.223 175.328 0.132 0.000 1.151 79 H CA 0.248 56.358 56.048 0.103 0.000 1.184 79 H CB 2.043 31.843 29.762 0.062 0.000 1.643 79 H HN 0.878 nan 8.280 nan 0.000 0.531 80 A N 2.036 124.965 122.820 0.182 0.000 2.335 80 A HA 0.658 4.979 4.320 0.000 0.000 0.304 80 A C -0.785 176.783 177.584 -0.026 0.000 1.118 80 A CA -0.637 51.409 52.037 0.015 0.000 0.757 80 A CB 0.534 19.577 19.000 0.071 0.000 1.188 80 A HN 0.592 nan 8.150 nan 0.000 0.460 81 V N 0.131 119.982 119.914 -0.105 0.000 3.074 81 V HA 0.851 4.971 4.120 0.000 0.000 0.314 81 V C -0.424 175.611 176.094 -0.099 0.000 1.117 81 V CA -0.883 61.377 62.300 -0.066 0.000 1.014 81 V CB 1.782 33.578 31.823 -0.045 0.000 1.057 81 V HN 0.917 nan 8.190 nan 0.000 0.438 82 D N 1.437 121.801 120.400 -0.061 0.000 2.411 82 D HA 0.218 4.858 4.640 0.000 0.000 0.251 82 D C 0.976 177.244 176.300 -0.054 0.000 1.201 82 D CA -0.227 53.739 54.000 -0.057 0.000 0.996 82 D CB 0.513 41.293 40.800 -0.033 0.000 1.101 82 D HN 0.672 nan 8.370 nan 0.000 0.504 83 I N -2.596 117.947 120.570 -0.044 0.000 3.010 83 I HA -0.047 4.123 4.170 0.000 0.000 0.271 83 I C 0.857 176.957 176.117 -0.027 0.000 1.293 83 I CA 0.637 61.916 61.300 -0.036 0.000 1.452 83 I CB -1.130 36.854 38.000 -0.027 0.000 1.082 83 I HN 0.176 nan 8.210 nan 0.000 0.484 84 N N 1.201 119.886 118.700 -0.024 0.000 2.280 84 N HA 0.180 4.921 4.740 0.000 0.000 0.192 84 N C 1.572 177.071 175.510 -0.019 0.000 1.109 84 N CA 0.953 53.992 53.050 -0.018 0.000 0.855 84 N CB 0.801 39.279 38.487 -0.013 0.000 0.974 84 N HN 0.592 nan 8.380 nan 0.000 0.482 85 G N 0.558 109.343 108.800 -0.025 0.000 2.175 85 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 85 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 85 G C -0.049 174.840 174.900 -0.018 0.000 0.982 85 G CA -0.423 44.663 45.100 -0.024 0.000 0.641 85 G HN 0.254 nan 8.290 nan 0.000 0.527 86 N N 0.938 119.629 118.700 -0.015 0.000 2.497 86 N HA 0.281 5.021 4.740 0.000 0.000 0.271 86 N C 0.382 175.890 175.510 -0.003 0.000 1.142 86 N CA -0.016 53.030 53.050 -0.006 0.000 0.965 86 N CB 0.950 39.434 38.487 -0.005 0.000 1.077 86 N HN 0.566 nan 8.380 nan 0.000 0.462 87 Q N 1.021 120.828 119.800 0.011 0.000 2.300 87 Q HA 0.057 4.397 4.340 0.000 0.000 0.280 87 Q C 1.110 177.121 176.000 0.019 0.000 1.033 87 Q CA -0.143 55.676 55.803 0.026 0.000 0.903 87 Q CB 0.704 29.472 28.738 0.050 0.000 1.195 87 Q HN 0.567 nan 8.270 nan 0.000 0.386 88 V N 0.383 120.307 119.914 0.017 0.000 3.644 88 V HA 0.236 4.356 4.120 0.000 0.000 0.267 88 V C -0.059 176.051 176.094 0.028 0.000 1.277 88 V CA 0.683 62.992 62.300 0.015 0.000 1.096 88 V CB -0.472 31.352 31.823 0.002 0.000 0.828 88 V HN 0.827 nan 8.190 nan 0.000 0.446 89 E N -0.520 119.703 120.200 0.038 0.000 2.401 89 E HA 0.325 4.675 4.350 0.000 0.000 0.280 89 E C -1.562 175.063 176.600 0.042 0.000 1.039 89 E CA -1.043 55.382 56.400 0.042 0.000 0.814 89 E CB 0.508 30.239 29.700 0.052 0.000 1.275 89 E HN 0.072 nan 8.360 nan 0.000 0.448 90 N N 1.955 120.675 118.700 0.033 0.000 2.407 90 N HA 0.143 4.883 4.740 0.000 0.000 0.250 90 N C -2.213 173.298 175.510 0.001 0.000 1.236 90 N CA -0.573 52.490 53.050 0.022 0.000 0.879 90 N CB -0.206 38.290 38.487 0.015 0.000 1.088 90 N HN 0.352 nan 8.380 nan 0.000 0.450 91 P HA 0.224 nan 4.420 nan 0.000 0.272 91 P C -0.301 176.934 177.300 -0.108 0.000 1.230 91 P CA -0.181 62.820 63.100 -0.166 0.000 0.788 91 P CB 0.735 32.244 31.700 -0.317 0.000 0.949 92 I N 1.197 121.697 120.570 -0.118 0.000 2.465 92 I HA 0.260 4.430 4.170 0.000 0.000 0.291 92 I C -0.676 175.408 176.117 -0.056 0.000 1.014 92 I CA -0.849 60.419 61.300 -0.053 0.000 1.093 92 I CB 1.311 39.303 38.000 -0.013 0.000 1.267 92 I HN 0.149 nan 8.210 nan 0.000 0.431 93 D N 7.852 128.239 120.400 -0.022 0.000 2.414 93 D HA 0.302 4.942 4.640 0.000 0.000 0.242 93 D C -0.374 175.921 176.300 -0.008 0.000 1.129 93 D CA 0.456 54.455 54.000 -0.001 0.000 0.885 93 D CB 1.276 42.095 40.800 0.032 0.000 1.198 93 D HN 0.202 nan 8.370 nan 0.000 0.437 94 I N 1.893 122.451 120.570 -0.019 0.000 2.533 94 I HA 0.256 4.427 4.170 0.000 0.000 0.290 94 I C -0.319 175.743 176.117 -0.092 0.000 1.056 94 I CA -0.779 60.485 61.300 -0.060 0.000 1.057 94 I CB 1.862 39.808 38.000 -0.091 0.000 1.240 94 I HN -0.003 nan 8.210 nan 0.000 0.423 95 V N 7.144 126.985 119.914 -0.121 0.000 2.540 95 V HA 0.542 4.662 4.120 0.000 0.000 0.302 95 V C -0.242 175.740 176.094 -0.186 0.000 1.035 95 V CA -0.512 61.667 62.300 -0.203 0.000 0.873 95 V CB 2.463 34.182 31.823 -0.173 0.000 0.992 95 V HN 0.452 nan 8.190 nan 0.000 0.428 96 I N 4.837 125.287 120.570 -0.200 0.000 2.418 96 I HA 0.458 4.628 4.170 0.000 0.000 0.287 96 I C -0.383 175.742 176.117 0.014 0.000 1.008 96 I CA -0.365 60.858 61.300 -0.127 0.000 1.104 96 I CB 1.770 39.583 38.000 -0.310 0.000 1.264 96 I HN 0.494 nan 8.210 nan 0.000 0.438 97 N N 5.619 124.333 118.700 0.024 0.000 2.421 97 N HA 0.378 5.118 4.740 0.000 0.000 0.285 97 N C -0.751 174.826 175.510 0.111 0.000 1.027 97 N CA -0.479 52.605 53.050 0.057 0.000 0.918 97 N CB 2.615 41.115 38.487 0.022 0.000 1.152 97 N HN 0.175 nan 8.380 nan 0.000 0.485 98 V N 3.876 123.878 119.914 0.148 0.000 2.348 98 V HA 0.275 4.396 4.120 0.000 0.000 0.270 98 V C 0.305 176.454 176.094 0.093 0.000 1.037 98 V CA -0.558 61.835 62.300 0.155 0.000 0.872 98 V CB 0.358 32.306 31.823 0.209 0.000 1.002 98 V HN 0.447 nan 8.190 nan 0.000 0.464 99 I N 4.110 124.725 120.570 0.075 0.000 2.392 99 I HA 0.514 4.684 4.170 0.000 0.000 0.295 99 I C 0.067 176.212 176.117 0.047 0.000 0.985 99 I CA -0.150 61.181 61.300 0.052 0.000 1.221 99 I CB 1.645 39.670 38.000 0.041 0.000 1.366 99 I HN 0.592 nan 8.210 nan 0.000 0.467 100 D N 0.000 120.422 120.400 0.037 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 54.020 54.000 0.033 0.000 0.868 100 D CB 0.000 40.818 40.800 0.030 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683