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 1e08_1_E DATA FIRST_RESID 2 DATA SEQUENCE DGAALYKSCI GCHGADGSKA AMGSAKPVKG QGAEELYKKM KGYADGSYGG DATA SEQUENCE ERKAMMTNAV KKYSDEELKA LADYMSKL 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 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.156 176.300 -0.240 0.000 0.000 2 D CA 0.000 53.918 54.000 -0.136 0.000 0.000 2 D CB 0.000 40.724 40.800 -0.127 0.000 0.000 3 G N 0.732 109.348 108.800 -0.307 0.000 2.455 3 G HA2 -0.174 nan 3.960 nan 0.000 0.169 3 G HA3 -0.174 nan 3.960 nan 0.000 0.169 3 G C -0.150 174.454 174.900 -0.494 0.000 1.074 3 G CA -0.362 44.555 45.100 -0.305 0.000 0.796 3 G HN -0.429 7.693 8.290 -0.280 0.000 0.489 4 A N 0.793 123.267 122.820 -0.577 0.000 1.840 4 A HA -0.109 nan 4.320 nan 0.000 0.214 4 A C 0.220 177.684 177.584 -0.199 0.000 1.198 4 A CA 2.304 53.984 52.037 -0.595 0.000 0.608 4 A CB 0.200 19.007 19.000 -0.322 0.000 0.839 4 A HN 0.291 8.214 8.150 -0.379 0.000 0.443 5 A N -3.934 118.803 122.820 -0.138 0.000 2.929 5 A HA 0.127 nan 4.320 nan 0.000 0.279 5 A C -0.824 176.718 177.584 -0.071 0.000 1.418 5 A CA 0.551 52.540 52.037 -0.081 0.000 1.035 5 A CB -1.980 16.988 19.000 -0.053 0.000 1.047 5 A HN 0.421 8.480 8.150 -0.152 0.000 0.609 6 L N -3.245 117.921 121.223 -0.095 0.000 2.678 6 L HA 0.146 nan 4.340 nan 0.000 0.211 6 L C 0.794 177.613 176.870 -0.085 0.000 1.043 6 L CA 0.767 55.573 54.840 -0.056 0.000 0.881 6 L CB 1.356 43.360 42.059 -0.091 0.000 1.361 6 L HN -0.400 7.624 8.230 -0.126 0.130 0.484 7 Y N 0.654 120.892 120.300 -0.103 0.000 2.200 7 Y HA -0.361 nan 4.550 nan 0.000 0.290 7 Y C 1.519 177.442 175.900 0.038 0.000 1.137 7 Y CA 2.742 60.843 58.100 0.002 0.000 1.163 7 Y CB 0.783 39.329 38.460 0.144 0.000 0.988 7 Y HN 0.225 8.355 8.280 -0.044 0.124 0.518 8 K N -2.183 117.973 120.400 -0.407 0.000 2.487 8 K HA -0.126 nan 4.320 nan 0.000 0.192 8 K C 2.127 178.563 176.600 -0.272 0.000 1.027 8 K CA 1.550 57.608 56.287 -0.382 0.000 1.054 8 K CB -1.074 31.346 32.500 -0.133 0.000 0.824 8 K HN 0.379 8.534 8.250 -0.159 0.000 0.510 9 S N 1.590 117.157 115.700 -0.221 0.000 2.387 9 S HA -0.252 nan 4.470 nan 0.000 0.230 9 S C 1.335 175.812 174.600 -0.205 0.000 1.035 9 S CA 2.495 60.605 58.200 -0.149 0.000 1.014 9 S CB -0.050 63.093 63.200 -0.095 0.000 0.836 9 S HN -0.451 7.537 8.310 -0.212 0.195 0.466 10 C N -0.233 118.864 119.300 -0.337 0.000 2.697 10 C HA 0.261 nan 4.460 nan 0.000 0.267 10 C C 1.338 175.968 174.990 -0.600 0.000 1.278 10 C CA -0.144 58.615 59.018 -0.432 0.000 1.708 10 C CB -1.802 25.682 27.740 -0.426 0.000 1.860 10 C HN -0.108 7.729 8.230 -0.417 0.142 0.589 11 I N 2.580 122.893 120.570 -0.429 0.000 2.676 11 I HA -0.239 nan 4.170 nan 0.000 0.259 11 I C 0.605 176.618 176.117 -0.173 0.000 1.194 11 I CA 1.590 62.705 61.300 -0.308 0.000 1.473 11 I CB 0.010 37.883 38.000 -0.211 0.000 1.096 11 I HN -0.305 7.480 8.210 -0.363 0.207 0.443 12 G N -1.826 106.878 108.800 -0.160 0.000 2.509 12 G HA2 -0.280 nan 3.960 nan 0.000 0.218 12 G HA3 -0.280 nan 3.960 nan 0.000 0.218 12 G C 0.428 175.292 174.900 -0.060 0.000 1.124 12 G CA 1.881 46.931 45.100 -0.084 0.000 0.776 12 G HN 0.219 8.374 8.290 -0.185 0.023 0.547 13 C N -1.424 117.804 119.300 -0.120 0.000 2.780 13 C HA 0.188 nan 4.460 nan 0.000 0.267 13 C C 0.032 175.130 174.990 0.179 0.000 1.266 13 C CA 0.944 59.957 59.018 -0.009 0.000 1.709 13 C CB -1.009 26.698 27.740 -0.055 0.000 1.975 13 C HN -0.254 7.646 8.230 -0.265 0.170 0.582 14 H N -2.420 116.671 119.070 0.034 0.000 3.457 14 H HA 0.174 nan 4.556 nan 0.000 0.255 14 H C -0.250 175.112 175.328 0.056 0.000 1.082 14 H CA -0.836 55.252 56.048 0.067 0.000 1.189 14 H CB 2.612 32.444 29.762 0.117 0.000 1.511 14 H HN 0.133 8.223 8.280 0.006 0.194 0.527 15 G N -2.231 106.652 108.800 0.139 0.000 2.663 15 G HA2 -0.265 nan 3.960 nan 0.000 0.686 15 G HA3 -0.265 nan 3.960 nan 0.000 0.686 15 G C -1.315 173.631 174.900 0.077 0.000 1.246 15 G CA -0.496 44.657 45.100 0.089 0.000 0.795 15 G HN 0.088 8.327 8.290 0.091 0.105 0.627 16 A N -0.449 122.400 122.820 0.049 0.000 2.206 16 A HA 0.123 nan 4.320 nan 0.000 0.211 16 A C -0.204 177.412 177.584 0.054 0.000 1.158 16 A CA 2.000 54.056 52.037 0.032 0.000 0.761 16 A CB 0.228 19.240 19.000 0.020 0.000 0.801 16 A HN 0.413 8.589 8.150 0.042 0.000 0.473 17 D N -5.520 114.927 120.400 0.078 0.000 2.500 17 D HA 0.140 nan 4.640 nan 0.000 0.217 17 D C 0.010 176.405 176.300 0.158 0.000 1.159 17 D CA -0.270 53.789 54.000 0.098 0.000 0.828 17 D CB 2.001 42.836 40.800 0.059 0.000 1.039 17 D HN -0.095 8.284 8.370 0.076 0.036 0.512 18 G N -1.176 107.740 108.800 0.193 0.000 2.149 18 G HA2 -0.281 nan 3.960 nan 0.000 0.235 18 G HA3 -0.281 nan 3.960 nan 0.000 0.235 18 G C -0.250 174.726 174.900 0.127 0.000 1.018 18 G CA 0.452 45.698 45.100 0.242 0.000 0.728 18 G HN -0.058 8.190 8.290 0.158 0.137 0.508 19 S N -2.571 113.187 115.700 0.098 0.000 2.517 19 S HA 0.039 nan 4.470 nan 0.000 0.214 19 S C -0.089 174.543 174.600 0.053 0.000 0.991 19 S CA -0.195 58.041 58.200 0.060 0.000 0.906 19 S CB 0.739 63.970 63.200 0.051 0.000 0.789 19 S HN 0.046 8.391 8.310 0.099 0.025 0.513 20 K N 2.713 123.155 120.400 0.070 0.000 2.087 20 K HA 0.082 nan 4.320 nan 0.000 0.255 20 K C -1.423 175.213 176.600 0.060 0.000 0.988 20 K CA -1.158 55.166 56.287 0.062 0.000 0.915 20 K CB 1.813 34.356 32.500 0.070 0.000 1.043 20 K HN -0.474 7.762 8.250 0.096 0.071 0.457 21 A N 1.120 123.970 122.820 0.050 0.000 2.484 21 A HA 0.000 nan 4.320 nan 0.000 0.268 21 A C -0.440 177.183 177.584 0.065 0.000 1.114 21 A CA -0.086 51.979 52.037 0.047 0.000 0.780 21 A CB -0.404 18.619 19.000 0.039 0.000 1.061 21 A HN 0.182 8.359 8.150 0.046 0.000 0.505 22 A N 5.524 128.385 122.820 0.068 0.000 2.540 22 A HA -0.055 nan 4.320 nan 0.000 0.239 22 A C 0.665 178.317 177.584 0.112 0.000 1.061 22 A CA -0.089 52.012 52.037 0.108 0.000 0.758 22 A CB 0.553 19.580 19.000 0.045 0.000 0.991 22 A HN 0.592 8.658 8.150 0.045 0.111 0.502 23 M N 4.401 124.080 119.600 0.133 0.000 2.143 23 M HA -0.360 nan 4.480 nan 0.000 0.258 23 M C 1.874 178.216 176.300 0.069 0.000 1.071 23 M CA 3.345 58.700 55.300 0.091 0.000 1.088 23 M CB 0.045 32.697 32.600 0.086 0.000 1.360 23 M HN 0.740 9.032 8.290 0.182 0.108 0.404 24 G N -2.943 105.902 108.800 0.076 0.000 3.530 24 G HA2 -0.032 nan 3.960 nan 0.000 0.269 24 G HA3 -0.032 nan 3.960 nan 0.000 0.269 24 G C -1.198 173.728 174.900 0.043 0.000 1.314 24 G CA -0.702 44.432 45.100 0.057 0.000 1.441 24 G HN 0.267 8.577 8.290 0.098 0.039 0.595 25 S N -0.684 115.042 115.700 0.043 0.000 3.706 25 S HA -0.452 nan 4.470 nan 0.000 0.363 25 S C -0.579 174.043 174.600 0.037 0.000 0.999 25 S CA 0.625 58.845 58.200 0.034 0.000 1.143 25 S CB -1.977 61.236 63.200 0.020 0.000 0.902 25 S HN -0.454 7.754 8.310 0.049 0.131 0.476 26 A N -0.551 122.302 122.820 0.055 0.000 2.951 26 A HA 0.125 nan 4.320 nan 0.000 0.239 26 A C -1.208 176.412 177.584 0.060 0.000 1.623 26 A CA -1.160 50.919 52.037 0.071 0.000 0.868 26 A CB 1.791 20.855 19.000 0.106 0.000 1.712 26 A HN 0.237 8.425 8.150 0.063 0.000 0.558 27 K N -1.406 119.032 120.400 0.063 0.000 2.148 27 K HA 0.464 nan 4.320 nan 0.000 0.239 27 K C -1.771 174.843 176.600 0.025 0.000 1.018 27 K CA -3.447 52.865 56.287 0.041 0.000 0.923 27 K CB -0.442 32.082 32.500 0.039 0.000 1.117 27 K HN 0.184 8.485 8.250 0.084 0.000 0.477 28 P HA -0.009 nan 4.420 nan 0.000 0.268 28 P C -0.579 176.714 177.300 -0.011 0.000 1.205 28 P CA 0.409 63.517 63.100 0.013 0.000 0.771 28 P CB 0.288 31.997 31.700 0.016 0.000 0.858 29 V N 1.253 121.154 119.914 -0.023 0.000 2.379 29 V HA -0.049 nan 4.120 nan 0.000 0.243 29 V C 1.189 177.253 176.094 -0.050 0.000 1.035 29 V CA 2.764 65.025 62.300 -0.065 0.000 1.035 29 V CB 0.368 32.132 31.823 -0.099 0.000 0.673 29 V HN 0.307 8.502 8.190 0.008 0.000 0.457 30 K N 0.875 121.266 120.400 -0.014 0.000 2.315 30 K HA -0.210 nan 4.320 nan 0.000 0.291 30 K C -0.314 176.274 176.600 -0.020 0.000 1.074 30 K CA 1.388 57.661 56.287 -0.023 0.000 0.936 30 K CB -0.614 31.888 32.500 0.004 0.000 1.049 30 K HN -0.037 8.114 8.250 0.020 0.111 0.471 31 G N 5.201 113.982 108.800 -0.032 0.000 3.110 31 G HA2 -0.211 nan 3.960 nan 0.000 0.205 31 G HA3 -0.211 nan 3.960 nan 0.000 0.205 31 G C -0.599 174.284 174.900 -0.029 0.000 1.019 31 G CA -0.180 44.906 45.100 -0.023 0.000 0.826 31 G HN 0.023 8.285 8.290 -0.046 0.000 0.481 32 Q N 0.383 120.159 119.800 -0.039 0.000 2.162 32 Q HA 0.281 nan 4.340 nan 0.000 0.197 32 Q C -1.058 174.907 176.000 -0.059 0.000 1.013 32 Q CA -0.664 55.111 55.803 -0.046 0.000 1.040 32 Q CB 1.489 30.195 28.738 -0.053 0.000 1.114 32 Q HN -0.221 7.849 8.270 -0.045 0.173 0.547 33 G N -4.932 103.833 108.800 -0.059 0.000 2.695 33 G HA2 0.378 nan 3.960 nan 0.000 0.290 33 G HA3 0.378 nan 3.960 nan 0.000 0.290 33 G C -1.017 173.849 174.900 -0.056 0.000 1.410 33 G CA -0.642 44.419 45.100 -0.064 0.000 0.844 33 G HN -0.190 8.068 8.290 -0.053 0.000 0.478 34 A N 1.376 124.159 122.820 -0.061 0.000 1.906 34 A HA -0.494 nan 4.320 nan 0.000 0.222 34 A C 1.243 178.830 177.584 0.006 0.000 1.282 34 A CA 3.497 55.505 52.037 -0.048 0.000 0.675 34 A CB -0.416 18.547 19.000 -0.063 0.000 0.838 34 A HN 0.857 8.962 8.150 -0.076 0.000 0.469 35 E N -1.681 118.523 120.200 0.007 0.000 2.072 35 E HA -0.289 nan 4.350 nan 0.000 0.191 35 E C 2.334 178.964 176.600 0.051 0.000 0.985 35 E CA 3.259 59.689 56.400 0.050 0.000 0.801 35 E CB -0.360 29.351 29.700 0.018 0.000 0.750 35 E HN 0.361 8.711 8.360 -0.017 0.000 0.452 36 E N -0.036 120.161 120.200 -0.005 0.000 2.072 36 E HA -0.242 nan 4.350 nan 0.000 0.190 36 E C 2.382 178.940 176.600 -0.070 0.000 0.982 36 E CA 2.833 59.206 56.400 -0.045 0.000 0.803 36 E CB -0.026 29.642 29.700 -0.052 0.000 0.755 36 E HN -0.489 7.842 8.360 -0.014 0.021 0.453 37 L N -0.593 120.603 121.223 -0.046 0.000 2.017 37 L HA -0.416 nan 4.340 nan 0.000 0.208 37 L C 2.074 178.934 176.870 -0.016 0.000 1.073 37 L CA 3.243 58.051 54.840 -0.054 0.000 0.745 37 L CB -0.240 41.781 42.059 -0.063 0.000 0.894 37 L HN -0.443 7.766 8.230 -0.035 0.000 0.432 38 Y N -0.868 119.384 120.300 -0.079 0.000 2.145 38 Y HA -0.555 nan 4.550 nan 0.000 0.286 38 Y C 1.678 177.550 175.900 -0.048 0.000 1.145 38 Y CA 3.341 61.410 58.100 -0.051 0.000 1.148 38 Y CB -0.293 38.141 38.460 -0.043 0.000 0.981 38 Y HN 0.495 8.753 8.280 0.152 0.113 0.507 39 K N -1.132 119.183 120.400 -0.142 0.000 2.009 39 K HA -0.488 nan 4.320 nan 0.000 0.210 39 K C 2.373 178.822 176.600 -0.250 0.000 1.049 39 K CA 3.919 60.085 56.287 -0.202 0.000 0.929 39 K CB -0.147 32.290 32.500 -0.105 0.000 0.714 39 K HN 0.184 8.335 8.250 0.015 0.108 0.440 40 K N -1.737 118.493 120.400 -0.284 0.000 2.103 40 K HA -0.263 nan 4.320 nan 0.000 0.204 40 K C 2.649 179.150 176.600 -0.166 0.000 1.052 40 K CA 2.940 58.950 56.287 -0.463 0.000 0.945 40 K CB 0.050 32.096 32.500 -0.757 0.000 0.722 40 K HN -0.152 7.955 8.250 -0.238 0.000 0.443 41 M N 0.337 119.877 119.600 -0.099 0.000 2.099 41 M HA -0.351 nan 4.480 nan 0.000 0.262 41 M C 1.431 177.721 176.300 -0.017 0.000 1.067 41 M CA 3.619 58.919 55.300 0.000 0.000 1.124 41 M CB 0.197 32.786 32.600 -0.017 0.000 1.353 41 M HN 0.206 8.410 8.290 -0.144 0.000 0.410 42 K N -1.832 118.450 120.400 -0.197 0.000 2.062 42 K HA -0.214 nan 4.320 nan 0.000 0.205 42 K C 2.860 179.423 176.600 -0.061 0.000 1.051 42 K CA 2.709 58.870 56.287 -0.209 0.000 0.941 42 K CB 0.151 32.339 32.500 -0.521 0.000 0.719 42 K HN 0.315 8.248 8.250 -0.341 0.113 0.440 43 G N -1.359 107.405 108.800 -0.061 0.000 2.448 43 G HA2 -0.257 nan 3.960 nan 0.000 0.219 43 G HA3 -0.257 nan 3.960 nan 0.000 0.219 43 G C 0.610 175.578 174.900 0.114 0.000 1.127 43 G CA 1.921 47.023 45.100 0.002 0.000 0.766 43 G HN 0.426 8.519 8.290 -0.144 0.111 0.552 44 Y N 3.394 123.734 120.300 0.068 0.000 2.165 44 Y HA -0.417 nan 4.550 nan 0.000 0.286 44 Y C 1.822 177.758 175.900 0.060 0.000 1.155 44 Y CA 3.135 61.307 58.100 0.120 0.000 1.164 44 Y CB -0.090 38.454 38.460 0.140 0.000 0.978 44 Y HN -0.408 8.004 8.280 0.264 0.026 0.513 45 A N -3.846 119.127 122.820 0.256 0.000 2.208 45 A HA -0.060 nan 4.320 nan 0.000 0.209 45 A C 0.334 177.974 177.584 0.094 0.000 1.161 45 A CA 1.521 53.658 52.037 0.167 0.000 0.782 45 A CB -0.449 18.614 19.000 0.105 0.000 0.816 45 A HN -0.327 7.813 8.150 0.201 0.130 0.477 46 D N -4.630 115.812 120.400 0.071 0.000 2.369 46 D HA 0.082 nan 4.640 nan 0.000 0.211 46 D C 0.846 177.160 176.300 0.024 0.000 1.077 46 D CA 0.045 54.067 54.000 0.037 0.000 0.842 46 D CB 1.038 41.850 40.800 0.020 0.000 0.947 46 D HN -0.561 7.663 8.370 0.087 0.197 0.509 47 G N -0.272 108.541 108.800 0.022 0.000 2.143 47 G HA2 -0.328 nan 3.960 nan 0.000 0.248 47 G HA3 -0.328 nan 3.960 nan 0.000 0.248 47 G C 0.524 175.405 174.900 -0.032 0.000 0.991 47 G CA 1.201 46.288 45.100 -0.023 0.000 0.689 47 G HN -0.407 7.718 8.290 0.054 0.197 0.522 48 S N -1.894 113.808 115.700 0.003 0.000 2.540 48 S HA 0.120 nan 4.470 nan 0.000 0.218 48 S C -1.186 173.475 174.600 0.102 0.000 0.977 48 S CA -0.041 58.175 58.200 0.027 0.000 0.918 48 S CB 1.257 64.471 63.200 0.024 0.000 0.806 48 S HN 0.162 8.361 8.310 0.023 0.125 0.496 49 Y N -0.565 119.635 120.300 -0.167 0.000 2.625 49 Y HA 0.007 nan 4.550 nan 0.000 0.338 49 Y C -2.459 173.095 175.900 -0.577 0.000 1.123 49 Y CA -0.017 57.932 58.100 -0.251 0.000 1.046 49 Y CB 3.266 41.646 38.460 -0.133 0.000 1.299 49 Y HN -0.891 7.292 8.280 -0.031 0.078 0.464 50 G N -1.024 107.195 108.800 -0.968 0.000 2.451 50 G HA2 0.136 nan 3.960 nan 0.000 0.292 50 G HA3 0.136 nan 3.960 nan 0.000 0.292 50 G C -2.821 171.617 174.900 -0.771 0.000 1.427 50 G CA 0.213 44.644 45.100 -1.114 0.000 0.792 50 G HN -0.136 7.469 8.290 -1.141 0.000 0.498 51 G N -1.670 106.922 108.800 -0.347 0.000 2.393 51 G HA2 0.111 nan 3.960 nan 0.000 0.264 51 G HA3 0.111 nan 3.960 nan 0.000 0.264 51 G C -0.791 174.132 174.900 0.039 0.000 1.221 51 G CA 0.792 45.835 45.100 -0.096 0.000 0.912 51 G HN -0.332 7.824 8.290 -0.223 0.000 0.483 52 E N -0.222 120.031 120.200 0.088 0.000 2.190 52 E HA -0.015 nan 4.350 nan 0.000 0.191 52 E C 1.419 178.087 176.600 0.114 0.000 0.978 52 E CA 1.692 58.137 56.400 0.074 0.000 0.839 52 E CB 0.311 30.044 29.700 0.054 0.000 0.787 52 E HN 0.299 8.720 8.360 0.102 0.000 0.473 53 R N 0.492 121.091 120.500 0.166 0.000 4.518 53 R HA 0.155 nan 4.340 nan 0.000 0.243 53 R C -0.633 175.763 176.300 0.159 0.000 1.720 53 R CA -1.739 54.433 56.100 0.120 0.000 1.526 53 R CB -2.297 28.047 30.300 0.073 0.000 1.425 53 R HN 0.110 8.507 8.270 0.211 0.000 0.787 54 K N -0.210 120.314 120.400 0.206 0.000 2.418 54 K HA -0.091 nan 4.320 nan 0.000 0.195 54 K C 0.751 177.472 176.600 0.200 0.000 1.035 54 K CA 2.790 59.262 56.287 0.307 0.000 1.003 54 K CB -0.322 32.279 32.500 0.168 0.000 0.793 54 K HN 0.058 8.290 8.250 0.156 0.111 0.494 55 A N -0.545 122.336 122.820 0.101 0.000 1.993 55 A HA 0.147 nan 4.320 nan 0.000 0.207 55 A C 1.219 178.812 177.584 0.015 0.000 1.224 55 A CA 2.444 54.515 52.037 0.057 0.000 0.749 55 A CB -0.668 18.355 19.000 0.038 0.000 0.884 55 A HN 0.286 8.442 8.150 0.087 0.047 0.467 56 M N -0.831 118.769 119.600 0.001 0.000 2.193 56 M HA -0.145 nan 4.480 nan 0.000 0.265 56 M C 2.352 178.616 176.300 -0.059 0.000 1.071 56 M CA 3.140 58.429 55.300 -0.018 0.000 1.140 56 M CB -0.268 32.331 32.600 -0.002 0.000 1.369 56 M HN -0.485 7.758 8.290 0.027 0.063 0.423 57 M N -1.492 118.012 119.600 -0.161 0.000 2.123 57 M HA -0.197 nan 4.480 nan 0.000 0.263 57 M C 2.344 178.493 176.300 -0.252 0.000 1.069 57 M CA 2.959 58.079 55.300 -0.300 0.000 1.133 57 M CB -0.813 31.311 32.600 -0.794 0.000 1.356 57 M HN 0.525 8.608 8.290 -0.162 0.109 0.415 58 T N 0.966 115.387 114.554 -0.223 0.000 2.759 58 T HA -0.403 nan 4.350 nan 0.000 0.269 58 T C 1.603 176.297 174.700 -0.011 0.000 1.042 58 T CA 4.248 66.317 62.100 -0.052 0.000 1.140 58 T CB -1.003 67.905 68.868 0.067 0.000 0.864 58 T HN 0.007 8.102 8.240 -0.241 0.000 0.455 59 N N 2.275 120.964 118.700 -0.019 0.000 2.049 59 N HA -0.471 nan 4.740 nan 0.000 0.198 59 N C 1.288 176.788 175.510 -0.018 0.000 1.030 59 N CA 3.426 56.463 53.050 -0.021 0.000 0.870 59 N CB -0.326 38.146 38.487 -0.024 0.000 1.045 59 N HN 0.203 8.567 8.380 -0.027 0.000 0.434 60 A N -1.659 121.179 122.820 0.031 0.000 1.930 60 A HA -0.156 nan 4.320 nan 0.000 0.217 60 A C 2.313 180.022 177.584 0.208 0.000 1.175 60 A CA 2.890 55.026 52.037 0.164 0.000 0.627 60 A CB -0.433 18.714 19.000 0.245 0.000 0.815 60 A HN -0.356 7.705 8.150 0.012 0.097 0.443 61 V N -1.139 118.841 119.914 0.110 0.000 2.343 61 V HA -0.517 nan 4.120 nan 0.000 0.247 61 V C 1.968 178.116 176.094 0.091 0.000 1.051 61 V CA 4.354 66.716 62.300 0.104 0.000 1.036 61 V CB -1.081 30.774 31.823 0.052 0.000 0.654 61 V HN -0.441 7.708 8.190 0.050 0.071 0.451 62 K N -1.985 118.443 120.400 0.048 0.000 2.062 62 K HA -0.262 nan 4.320 nan 0.000 0.205 62 K C 2.424 179.024 176.600 -0.001 0.000 1.051 62 K CA 3.333 59.635 56.287 0.025 0.000 0.941 62 K CB 0.102 32.607 32.500 0.007 0.000 0.719 62 K HN 0.114 8.384 8.250 0.034 0.000 0.440 63 K N -1.723 118.637 120.400 -0.067 0.000 2.361 63 K HA -0.078 nan 4.320 nan 0.000 0.196 63 K C 1.663 178.142 176.600 -0.201 0.000 1.039 63 K CA 1.993 58.172 56.287 -0.181 0.000 1.001 63 K CB 0.344 32.657 32.500 -0.312 0.000 0.795 63 K HN -0.042 8.168 8.250 -0.068 0.000 0.495 64 Y N 1.024 121.345 120.300 0.035 0.000 2.897 64 Y HA 0.084 nan 4.550 nan 0.000 0.372 64 Y C -1.371 174.563 175.900 0.057 0.000 1.034 64 Y CA -1.820 56.307 58.100 0.045 0.000 1.627 64 Y CB -1.243 37.251 38.460 0.057 0.000 1.474 64 Y HN -0.235 8.084 8.280 0.112 0.029 0.517 65 S N 2.099 117.898 115.700 0.165 0.000 2.670 65 S HA -0.337 nan 4.470 nan 0.000 0.308 65 S C 1.022 175.699 174.600 0.127 0.000 1.232 65 S CA 2.147 60.416 58.200 0.115 0.000 1.126 65 S CB -0.855 62.386 63.200 0.068 0.000 0.897 65 S HN 0.110 8.407 8.310 0.093 0.068 0.508 66 D N 5.443 125.931 120.400 0.146 0.000 2.930 66 D HA -0.418 nan 4.640 nan 0.000 0.198 66 D C -0.259 176.142 176.300 0.169 0.000 1.130 66 D CA 2.730 56.835 54.000 0.175 0.000 0.959 66 D CB 0.114 40.984 40.800 0.118 0.000 1.034 66 D HN 0.611 9.084 8.370 0.171 0.000 0.373 67 E N -3.931 116.340 120.200 0.119 0.000 2.414 67 E HA 0.084 nan 4.350 nan 0.000 0.208 67 E C 1.319 177.949 176.600 0.050 0.000 0.820 67 E CA 1.154 57.588 56.400 0.057 0.000 1.143 67 E CB 1.272 30.998 29.700 0.044 0.000 1.150 67 E HN 0.140 8.511 8.360 0.108 0.053 0.540 68 E N 1.905 122.165 120.200 0.100 0.000 2.158 68 E HA -0.172 nan 4.350 nan 0.000 0.191 68 E C 2.440 179.062 176.600 0.036 0.000 0.982 68 E CA 2.571 59.020 56.400 0.081 0.000 0.823 68 E CB 0.179 30.006 29.700 0.211 0.000 0.766 68 E HN -0.538 7.904 8.360 0.137 0.000 0.468 69 L N -0.639 120.666 121.223 0.137 0.000 2.012 69 L HA -0.442 nan 4.340 nan 0.000 0.210 69 L C 1.877 178.834 176.870 0.146 0.000 1.073 69 L CA 4.000 58.950 54.840 0.182 0.000 0.748 69 L CB -0.824 41.437 42.059 0.337 0.000 0.891 69 L HN 0.258 8.608 8.230 0.200 0.000 0.431 70 K N -1.026 119.388 120.400 0.024 0.000 2.057 70 K HA -0.408 nan 4.320 nan 0.000 0.207 70 K C 1.955 178.466 176.600 -0.148 0.000 1.049 70 K CA 3.346 59.459 56.287 -0.289 0.000 0.931 70 K CB -0.384 31.894 32.500 -0.370 0.000 0.714 70 K HN -0.148 8.096 8.250 0.097 0.063 0.440 71 A N -0.700 122.076 122.820 -0.073 0.000 1.902 71 A HA -0.221 nan 4.320 nan 0.000 0.217 71 A C 2.387 179.963 177.584 -0.014 0.000 1.181 71 A CA 3.044 55.054 52.037 -0.045 0.000 0.623 71 A CB -0.797 18.178 19.000 -0.041 0.000 0.818 71 A HN -0.172 7.881 8.150 -0.051 0.066 0.443 72 L N -2.014 119.192 121.223 -0.029 0.000 2.093 72 L HA -0.403 nan 4.340 nan 0.000 0.208 72 L C 2.424 179.282 176.870 -0.020 0.000 1.085 72 L CA 2.812 57.652 54.840 -0.001 0.000 0.755 72 L CB -0.377 41.651 42.059 -0.052 0.000 0.904 72 L HN 0.344 8.436 8.230 -0.051 0.107 0.435 73 A N -0.945 121.860 122.820 -0.026 0.000 1.930 73 A HA -0.405 nan 4.320 nan 0.000 0.217 73 A C 0.943 178.481 177.584 -0.077 0.000 1.175 73 A CA 3.191 55.201 52.037 -0.045 0.000 0.627 73 A CB -0.664 18.361 19.000 0.041 0.000 0.815 73 A HN 0.351 8.388 8.150 0.001 0.113 0.443 74 D N -2.826 117.536 120.400 -0.062 0.000 2.144 74 D HA -0.205 nan 4.640 nan 0.000 0.200 74 D C 2.168 178.454 176.300 -0.023 0.000 0.978 74 D CA 2.594 56.562 54.000 -0.053 0.000 0.833 74 D CB 0.423 41.194 40.800 -0.049 0.000 0.961 74 D HN -0.317 7.836 8.370 -0.067 0.177 0.470 75 Y N 1.109 121.347 120.300 -0.102 0.000 2.274 75 Y HA -0.289 nan 4.550 nan 0.000 0.290 75 Y C 1.527 177.356 175.900 -0.119 0.000 1.145 75 Y CA 2.905 60.955 58.100 -0.083 0.000 1.203 75 Y CB 0.188 38.615 38.460 -0.055 0.000 0.984 75 Y HN 0.104 8.284 8.280 0.123 0.173 0.533 76 M N -2.996 116.432 119.600 -0.287 0.000 2.633 76 M HA -0.119 nan 4.480 nan 0.000 0.226 76 M C -0.345 175.807 176.300 -0.246 0.000 1.137 76 M CA 1.485 56.560 55.300 -0.376 0.000 1.020 76 M CB -0.082 32.265 32.600 -0.422 0.000 1.675 76 M HN -0.463 7.614 8.290 -0.158 0.118 0.500 77 S N -3.046 112.535 115.700 -0.199 0.000 2.977 77 S HA 0.207 nan 4.470 nan 0.000 0.250 77 S C -0.608 173.909 174.600 -0.140 0.000 1.005 77 S CA 0.446 58.558 58.200 -0.146 0.000 1.081 77 S CB 0.110 63.249 63.200 -0.101 0.000 1.018 77 S HN 0.002 8.000 8.310 -0.191 0.198 0.539 78 K N 0.151 120.426 120.400 -0.208 0.000 2.367 78 K HA 0.019 nan 4.320 nan 0.000 0.194 78 K C -0.266 176.228 176.600 -0.177 0.000 1.027 78 K CA 0.471 56.658 56.287 -0.167 0.000 1.075 78 K CB 0.750 33.159 32.500 -0.151 0.000 0.845 78 K HN -0.191 7.782 8.250 -0.319 0.085 0.529 79 L N 0.000 121.095 121.223 -0.214 0.000 2.949 79 L HA 0.000 nan 4.340 nan 0.000 0.249 79 L CA 0.000 54.631 54.840 -0.348 0.000 0.813 79 L CB 0.000 41.886 42.059 -0.289 0.000 0.961 79 L HN 0.000 8.136 8.230 -0.157 0.000 0.502