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 1oxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPDcNP XXXXXXXXKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL Kc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.747 174.600 0.244 0.000 1.055 1 S CA 0.000 58.304 58.200 0.174 0.000 1.107 1 S CB 0.000 63.256 63.200 0.094 0.000 0.593 2 L N 0.415 121.802 121.223 0.273 0.000 2.171 2 L HA -0.203 4.137 4.340 0.000 0.000 0.216 2 L C 2.507 179.505 176.870 0.213 0.000 1.084 2 L CA 1.961 56.980 54.840 0.298 0.000 0.771 2 L CB -0.976 41.225 42.059 0.236 0.000 0.890 2 L HN 0.726 nan 8.230 nan 0.000 0.437 3 L N 0.206 121.510 121.223 0.134 0.000 1.994 3 L HA -0.203 4.137 4.340 0.000 0.000 0.208 3 L C 2.387 179.310 176.870 0.088 0.000 1.071 3 L CA 1.893 56.782 54.840 0.082 0.000 0.745 3 L CB -0.467 41.614 42.059 0.035 0.000 0.892 3 L HN 0.103 nan 8.230 nan 0.000 0.431 4 E N -0.859 119.368 120.200 0.044 0.000 2.072 4 E HA -0.204 4.146 4.350 0.000 0.000 0.191 4 E C 1.943 178.692 176.600 0.248 0.000 0.985 4 E CA 1.456 57.891 56.400 0.058 0.000 0.801 4 E CB -0.517 28.907 29.700 -0.459 0.000 0.750 4 E HN 0.481 nan 8.360 nan 0.000 0.452 5 F N 1.038 121.058 119.950 0.117 0.000 2.095 5 F HA -0.069 4.458 4.527 0.000 0.000 0.298 5 F C 2.164 178.008 175.800 0.073 0.000 1.104 5 F CA 1.740 59.809 58.000 0.116 0.000 1.232 5 F CB -0.950 38.151 39.000 0.169 0.000 0.987 5 F HN 0.058 nan 8.300 nan 0.000 0.475 6 G N -0.255 108.575 108.800 0.050 0.000 2.422 6 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 6 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 6 G C 1.805 176.701 174.900 -0.005 0.000 1.146 6 G CA 0.900 45.959 45.100 -0.068 0.000 0.769 6 G HN 0.415 nan 8.290 nan 0.000 0.547 7 K N -0.279 120.171 120.400 0.083 0.000 2.057 7 K HA 0.025 4.345 4.320 0.000 0.000 0.207 7 K C 2.580 179.263 176.600 0.138 0.000 1.049 7 K CA 1.128 57.489 56.287 0.124 0.000 0.931 7 K CB -0.226 32.385 32.500 0.186 0.000 0.714 7 K HN 0.295 nan 8.250 nan 0.000 0.440 8 M N 0.367 120.044 119.600 0.128 0.000 2.117 8 M HA -0.153 4.327 4.480 0.000 0.000 0.262 8 M C 2.097 178.397 176.300 0.001 0.000 1.065 8 M CA 1.515 56.843 55.300 0.046 0.000 1.114 8 M CB -0.253 32.326 32.600 -0.036 0.000 1.361 8 M HN 0.177 nan 8.290 nan 0.000 0.408 9 I N -0.069 120.459 120.570 -0.070 0.000 2.226 9 I HA -0.286 3.884 4.170 0.000 0.000 0.245 9 I C 2.390 178.485 176.117 -0.036 0.000 1.100 9 I CA 0.820 62.053 61.300 -0.112 0.000 1.374 9 I CB -0.376 37.459 38.000 -0.275 0.000 1.057 9 I HN 0.258 nan 8.210 nan 0.000 0.413 10 L N 0.985 122.201 121.223 -0.012 0.000 2.017 10 L HA -0.199 4.141 4.340 0.000 0.000 0.208 10 L C 2.342 179.227 176.870 0.024 0.000 1.073 10 L CA 1.909 56.756 54.840 0.012 0.000 0.745 10 L CB -0.686 41.384 42.059 0.019 0.000 0.894 10 L HN 0.184 nan 8.230 nan 0.000 0.432 11 E N -0.726 119.500 120.200 0.043 0.000 2.085 11 E HA -0.213 4.137 4.350 0.000 0.000 0.194 11 E C 1.980 178.603 176.600 0.037 0.000 0.994 11 E CA 1.423 57.855 56.400 0.054 0.000 0.801 11 E CB -0.030 29.729 29.700 0.097 0.000 0.743 11 E HN 0.530 nan 8.360 nan 0.000 0.453 12 E N -0.512 119.704 120.200 0.027 0.000 2.122 12 E HA -0.065 4.285 4.350 0.000 0.000 0.190 12 E C 2.198 178.811 176.600 0.021 0.000 0.977 12 E CA 1.518 57.929 56.400 0.019 0.000 0.820 12 E CB 0.057 29.761 29.700 0.006 0.000 0.770 12 E HN 0.364 nan 8.360 nan 0.000 0.462 13 T N -2.525 112.042 114.554 0.022 0.000 3.014 13 T HA 0.383 4.733 4.350 0.000 0.000 0.250 13 T C 1.045 175.747 174.700 0.004 0.000 1.060 13 T CA 0.576 62.691 62.100 0.026 0.000 1.040 13 T CB 0.594 69.501 68.868 0.065 0.000 0.971 13 T HN 0.259 nan 8.240 nan 0.000 0.497 17 L N 2.461 123.683 121.223 -0.003 0.000 2.410 17 L HA 0.097 4.437 4.340 0.000 0.000 0.273 17 L C 1.579 178.469 176.870 0.035 0.000 1.144 17 L CA 0.137 54.983 54.840 0.011 0.000 0.863 17 L CB 0.904 42.966 42.059 0.004 0.000 1.140 17 L HN 0.980 nan 8.230 nan 0.000 0.463 18 A N 5.615 128.454 122.820 0.031 0.000 1.908 18 A HA -0.045 4.275 4.320 0.000 0.000 0.218 18 A C 0.990 178.614 177.584 0.067 0.000 1.181 18 A CA 1.173 53.236 52.037 0.044 0.000 0.627 18 A CB -0.333 18.609 19.000 -0.097 0.000 0.818 18 A HN 0.618 nan 8.150 nan 0.000 0.445 19 I N 0.253 120.851 120.570 0.046 0.000 2.355 19 I HA 0.255 4.426 4.170 0.000 0.000 0.288 19 I C -1.835 174.304 176.117 0.036 0.000 0.999 19 I CA -1.666 59.667 61.300 0.055 0.000 1.163 19 I CB 2.224 40.259 38.000 0.059 0.000 1.316 19 I HN 0.098 nan 8.210 nan 0.000 0.454 20 P HA 0.187 nan 4.420 nan 0.000 0.274 20 P C 0.825 178.141 177.300 0.026 0.000 1.352 20 P CA 0.080 63.203 63.100 0.039 0.000 0.947 20 P CB 0.721 32.441 31.700 0.033 0.000 1.437 21 S N -0.609 115.077 115.700 -0.023 0.000 2.402 21 S HA -0.064 4.406 4.470 0.000 0.000 0.229 21 S C 0.893 175.319 174.600 -0.290 0.000 1.021 21 S CA 1.098 59.203 58.200 -0.158 0.000 0.974 21 S CB -0.567 62.433 63.200 -0.333 0.000 0.800 21 S HN 0.276 nan 8.310 nan 0.000 0.484 22 Y N 0.266 120.541 120.300 -0.041 0.000 2.527 22 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 22 Y C 2.086 177.997 175.900 0.018 0.000 1.138 22 Y CA -0.080 57.948 58.100 -0.121 0.000 1.228 22 Y CB 0.180 38.372 38.460 -0.446 0.000 1.252 22 Y HN 0.231 nan 8.280 nan 0.000 0.531 23 S N -1.076 114.726 115.700 0.171 0.000 2.603 23 S HA -0.003 4.467 4.470 0.000 0.000 0.220 23 S C 1.105 175.817 174.600 0.186 0.000 0.967 23 S CA 0.569 58.876 58.200 0.179 0.000 0.920 23 S CB -0.316 62.969 63.200 0.142 0.000 0.773 23 S HN 0.258 nan 8.310 nan 0.000 0.529 24 S N -0.848 114.965 115.700 0.188 0.000 3.082 24 S HA 0.306 4.776 4.470 0.000 0.000 0.253 24 S C -0.614 174.101 174.600 0.192 0.000 0.961 24 S CA -0.733 57.572 58.200 0.176 0.000 1.129 24 S CB -0.659 62.619 63.200 0.130 0.000 1.083 24 S HN 0.418 nan 8.310 nan 0.000 0.605 25 Y N 2.978 123.320 120.300 0.070 0.000 2.327 25 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 25 Y C 1.092 176.974 175.900 -0.029 0.000 1.035 25 Y CA 1.069 59.172 58.100 0.006 0.000 1.165 25 Y CB 0.484 38.912 38.460 -0.054 0.000 1.181 25 Y HN 0.657 nan 8.280 nan 0.000 0.494 26 G N 3.313 111.893 108.800 -0.367 0.000 2.578 26 G HA2 -0.338 3.622 3.960 0.000 0.000 0.275 26 G HA3 -0.338 3.622 3.960 0.000 0.000 0.275 26 G C 0.822 175.600 174.900 -0.204 0.000 1.271 26 G CA 0.010 44.770 45.100 -0.567 0.000 0.941 26 G HN 0.840 nan 8.290 nan 0.000 0.564 27 c N -1.496 116.992 118.600 -0.187 0.000 2.533 27 c HA 0.355 4.925 4.570 0.000 0.000 0.272 27 c C 2.077 175.954 174.090 -0.355 0.000 1.371 27 c CA 1.445 57.652 56.329 -0.203 0.000 1.758 27 c CB -1.054 41.285 42.510 -0.286 0.000 1.972 27 c HN 0.498 nan 8.230 nan 0.000 0.522 28 Y N -1.445 118.918 120.300 0.105 0.000 2.430 28 Y HA 0.230 4.780 4.550 0.000 0.000 0.254 28 Y C 1.319 177.331 175.900 0.186 0.000 1.088 28 Y CA -0.192 57.998 58.100 0.149 0.000 1.267 28 Y CB -0.045 38.529 38.460 0.190 0.000 1.204 28 Y HN 0.114 nan 8.280 nan 0.000 0.515 29 c N 2.260 121.060 118.600 0.332 0.000 2.145 29 c HA 0.768 5.338 4.570 0.000 0.000 0.374 29 c C 1.082 175.339 174.090 0.278 0.000 1.035 29 c CA -0.038 56.490 56.329 0.332 0.000 1.431 29 c CB -1.534 41.186 42.510 0.350 0.000 1.789 29 c HN 0.705 nan 8.230 nan 0.000 0.483 30 G N 1.261 110.224 108.800 0.272 0.000 2.351 30 G HA2 0.172 4.132 3.960 0.000 0.000 0.279 30 G HA3 0.172 4.132 3.960 0.000 0.000 0.279 30 G C -1.393 173.690 174.900 0.306 0.000 1.297 30 G CA -0.699 44.566 45.100 0.275 0.000 0.886 30 G HN 0.521 nan 8.290 nan 0.000 0.493 31 W N 2.024 123.399 121.300 0.125 0.000 2.190 31 W HA 0.423 5.083 4.660 0.000 0.000 0.330 31 W C 1.002 177.572 176.519 0.085 0.000 1.299 31 W CA 2.021 59.432 57.345 0.110 0.000 1.215 31 W CB 0.409 29.922 29.460 0.089 0.000 1.147 31 W HN 2.038 nan 8.180 nan 0.000 0.563 32 G N 2.394 110.824 108.800 -0.617 0.000 2.601 32 G HA2 0.196 4.156 3.960 0.000 0.000 0.261 32 G HA3 0.196 4.156 3.960 0.000 0.000 0.261 32 G C -0.154 174.647 174.900 -0.165 0.000 1.289 32 G CA 0.033 44.877 45.100 -0.426 0.000 0.920 32 G HN 1.747 nan 8.290 nan 0.000 0.571 33 G N -0.970 107.724 108.800 -0.177 0.000 2.146 33 G HA2 0.690 4.650 3.960 0.000 0.000 0.261 33 G HA3 0.690 4.650 3.960 0.000 0.000 0.261 33 G C -0.914 173.831 174.900 -0.259 0.000 1.745 33 G CA 0.549 45.390 45.100 -0.432 0.000 0.905 33 G HN 1.650 nan 8.290 nan 0.000 0.746 34 K N 1.026 121.176 120.400 -0.417 0.000 2.555 34 K HA 0.893 5.213 4.320 0.000 0.000 0.279 34 K C 0.400 176.951 176.600 -0.081 0.000 0.986 34 K CA -0.466 55.779 56.287 -0.070 0.000 0.880 34 K CB 2.036 34.523 32.500 -0.022 0.000 1.474 34 K HN 2.464 nan 8.250 nan 0.000 0.433 35 G N 0.314 109.163 108.800 0.082 0.000 2.760 35 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 35 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 35 G C -0.946 174.039 174.900 0.141 0.000 1.359 35 G CA -0.467 44.674 45.100 0.069 0.000 0.861 35 G HN 0.662 nan 8.290 nan 0.000 0.541 36 T N 3.540 118.121 114.554 0.046 0.000 2.761 36 T HA 0.532 4.882 4.350 0.000 0.000 0.296 36 T C -1.914 172.788 174.700 0.003 0.000 0.934 36 T CA -0.245 61.846 62.100 -0.016 0.000 1.091 36 T CB 1.227 70.061 68.868 -0.056 0.000 0.896 36 T HN 0.539 nan 8.240 nan 0.000 0.515 37 P HA 0.062 nan 4.420 nan 0.000 0.265 37 P C 0.783 177.996 177.300 -0.145 0.000 1.187 37 P CA -0.274 62.828 63.100 0.003 0.000 0.766 37 P CB 0.604 32.236 31.700 -0.114 0.000 0.820 38 K N 1.741 121.965 120.400 -0.293 0.000 2.155 38 K HA -0.032 4.288 4.320 0.000 0.000 0.203 38 K C 0.697 177.057 176.600 -0.399 0.000 1.052 38 K CA 1.485 57.447 56.287 -0.542 0.000 0.948 38 K CB -0.454 31.278 32.500 -1.280 0.000 0.728 38 K HN 0.710 nan 8.250 nan 0.000 0.448 39 D N -3.568 116.695 120.400 -0.230 0.000 2.879 39 D HA 0.183 4.823 4.640 0.000 0.000 0.346 39 D C 0.584 176.892 176.300 0.012 0.000 1.390 39 D CA 0.036 53.994 54.000 -0.070 0.000 0.838 39 D CB -0.017 40.785 40.800 0.003 0.000 1.416 39 D HN -0.157 nan 8.370 nan 0.000 0.493 40 A N -0.091 122.764 122.820 0.057 0.000 1.892 40 A HA -0.132 4.189 4.320 0.000 0.000 0.218 40 A C 1.998 179.654 177.584 0.119 0.000 1.188 40 A CA 3.013 55.095 52.037 0.075 0.000 0.631 40 A CB -1.470 17.580 19.000 0.083 0.000 0.822 40 A HN 0.625 nan 8.150 nan 0.000 0.447 41 T N -0.377 114.268 114.554 0.150 0.000 2.684 41 T HA -0.157 4.193 4.350 0.000 0.000 0.267 41 T C 1.750 176.583 174.700 0.222 0.000 1.036 41 T CA 1.692 63.898 62.100 0.176 0.000 1.148 41 T CB -0.429 68.401 68.868 -0.063 0.000 0.863 41 T HN 0.550 nan 8.240 nan 0.000 0.436 42 D N 0.663 121.194 120.400 0.218 0.000 2.144 42 D HA -0.044 4.596 4.640 0.000 0.000 0.199 42 D C 2.373 178.794 176.300 0.202 0.000 0.984 42 D CA 0.919 55.065 54.000 0.243 0.000 0.834 42 D CB -0.092 40.774 40.800 0.110 0.000 0.955 42 D HN 0.252 nan 8.370 nan 0.000 0.465 43 R N -0.475 120.093 120.500 0.112 0.000 2.096 43 R HA -0.094 4.246 4.340 0.000 0.000 0.235 43 R C 2.573 178.951 176.300 0.131 0.000 1.127 43 R CA 1.109 57.259 56.100 0.084 0.000 0.968 43 R CB -0.518 29.796 30.300 0.023 0.000 0.861 43 R HN 0.305 nan 8.270 nan 0.000 0.440 44 c N -0.287 118.395 118.600 0.137 0.000 2.413 44 c HA -0.180 4.390 4.570 0.000 0.000 0.276 44 c C 2.902 177.037 174.090 0.075 0.000 1.248 44 c CA 0.401 56.768 56.329 0.063 0.000 1.742 44 c CB -0.879 41.664 42.510 0.055 0.000 2.017 44 c HN 0.621 nan 8.230 nan 0.000 0.481 45 c N -0.295 118.448 118.600 0.240 0.000 2.457 45 c HA -0.054 4.516 4.570 0.000 0.000 0.278 45 c C 2.400 176.582 174.090 0.154 0.000 1.309 45 c CA 0.579 57.068 56.329 0.267 0.000 1.735 45 c CB -1.644 41.108 42.510 0.404 0.000 1.992 45 c HN 0.667 nan 8.230 nan 0.000 0.493 46 F N 2.160 122.049 119.950 -0.102 0.000 2.065 46 F HA -0.193 4.334 4.527 0.000 0.000 0.298 46 F C 2.233 177.883 175.800 -0.249 0.000 1.112 46 F CA 2.027 59.755 58.000 -0.453 0.000 1.212 46 F CB -0.697 37.899 39.000 -0.673 0.000 0.975 46 F HN 0.046 nan 8.300 nan 0.000 0.476 47 V N 0.604 120.390 119.914 -0.213 0.000 2.332 47 V HA -0.352 3.768 4.120 0.000 0.000 0.248 47 V C 2.598 178.524 176.094 -0.280 0.000 1.055 47 V CA 2.355 64.495 62.300 -0.268 0.000 1.038 47 V CB -1.147 30.629 31.823 -0.078 0.000 0.651 47 V HN 0.560 nan 8.190 nan 0.000 0.450 48 H N -0.004 118.877 119.070 -0.314 0.000 2.319 48 H HA -0.205 4.351 4.556 0.000 0.000 0.299 48 H C 2.171 177.208 175.328 -0.485 0.000 1.092 48 H CA 2.093 57.890 56.048 -0.419 0.000 1.302 48 H CB 0.058 29.572 29.762 -0.413 0.000 1.373 48 H HN 0.401 nan 8.280 nan 0.000 0.497 49 D N -0.031 120.140 120.400 -0.381 0.000 2.117 49 D HA -0.133 4.507 4.640 0.000 0.000 0.197 49 D C 2.545 178.637 176.300 -0.347 0.000 0.987 49 D CA 1.081 54.876 54.000 -0.342 0.000 0.829 49 D CB -0.663 40.027 40.800 -0.184 0.000 0.961 49 D HN 0.362 nan 8.370 nan 0.000 0.460 50 c N -0.049 118.272 118.600 -0.467 0.000 2.429 50 c HA -0.142 4.428 4.570 0.000 0.000 0.277 50 c C 3.039 176.974 174.090 -0.258 0.000 1.262 50 c CA 0.202 56.291 56.329 -0.401 0.000 1.733 50 c CB -0.974 41.226 42.510 -0.517 0.000 2.010 50 c HN 0.494 nan 8.230 nan 0.000 0.483 51 c N -0.304 118.134 118.600 -0.270 0.000 2.432 51 c HA -0.126 4.444 4.570 0.000 0.000 0.277 51 c C 2.643 176.679 174.090 -0.090 0.000 1.249 51 c CA 1.013 57.228 56.329 -0.189 0.000 1.725 51 c CB -1.502 40.874 42.510 -0.222 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.261 121.335 120.300 -0.376 0.000 2.207 52 Y HA 0.009 4.559 4.550 0.000 0.000 0.287 52 Y C 2.710 178.480 175.900 -0.217 0.000 1.156 52 Y CA 1.453 59.363 58.100 -0.316 0.000 1.182 52 Y CB -1.446 36.798 38.460 -0.361 0.000 0.979 52 Y HN 0.437 nan 8.280 nan 0.000 0.521 53 G N -0.705 108.069 108.800 -0.044 0.000 2.509 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 53 G C 1.343 176.196 174.900 -0.079 0.000 1.124 53 G CA 0.529 45.584 45.100 -0.074 0.000 0.776 53 G HN 0.349 nan 8.290 nan 0.000 0.547 54 N N 0.137 118.785 118.700 -0.086 0.000 2.268 54 N HA 0.158 4.898 4.740 0.000 0.000 0.204 54 N C 0.126 175.586 175.510 -0.083 0.000 1.124 54 N CA 0.056 53.057 53.050 -0.082 0.000 0.838 54 N CB 0.480 38.915 38.487 -0.086 0.000 0.994 54 N HN 0.249 nan 8.380 nan 0.000 0.489 55 L N 1.728 122.894 121.223 -0.095 0.000 2.935 55 L HA 0.294 4.634 4.340 0.000 0.000 0.243 55 L C -1.477 175.331 176.870 -0.102 0.000 1.313 55 L CA -1.041 53.731 54.840 -0.112 0.000 0.969 55 L CB 0.944 42.904 42.059 -0.166 0.000 1.320 55 L HN -0.174 nan 8.230 nan 0.000 0.511 56 P HA -0.153 nan 4.420 nan 0.000 0.223 56 P C 0.658 177.924 177.300 -0.057 0.000 1.151 56 P CA 1.074 64.137 63.100 -0.062 0.000 0.787 56 P CB 0.179 31.851 31.700 -0.048 0.000 0.788 57 D N -1.118 119.247 120.400 -0.059 0.000 2.349 57 D HA -0.008 4.632 4.640 0.000 0.000 0.224 57 D C 0.342 176.607 176.300 -0.058 0.000 1.029 57 D CA -0.074 53.896 54.000 -0.050 0.000 0.879 57 D CB -0.640 40.133 40.800 -0.045 0.000 0.906 57 D HN 0.120 nan 8.370 nan 0.000 0.528 58 c N -0.281 118.271 118.600 -0.080 0.000 3.028 58 c HA 0.487 5.057 4.570 0.000 0.000 0.338 58 c C -0.003 174.026 174.090 -0.102 0.000 1.366 58 c CA -1.018 55.255 56.329 -0.094 0.000 1.610 58 c CB 1.563 43.995 42.510 -0.131 0.000 2.063 58 c HN 0.177 nan 8.230 nan 0.000 0.463 59 N N 1.292 119.930 118.700 -0.103 0.000 2.904 59 N HA 0.258 4.998 4.740 0.000 0.000 0.257 59 N C -2.844 172.574 175.510 -0.154 0.000 1.363 59 N CA -0.651 52.342 53.050 -0.095 0.000 0.856 59 N CB 0.969 39.434 38.487 -0.036 0.000 1.166 59 N HN 0.395 nan 8.380 nan 0.000 0.499 70 S N 0.124 115.861 115.700 0.062 0.000 2.506 70 S HA 0.120 4.590 4.470 0.000 0.000 0.219 70 S C 0.314 174.947 174.600 0.056 0.000 1.031 70 S CA -0.095 58.146 58.200 0.068 0.000 0.911 70 S CB 0.164 63.398 63.200 0.058 0.000 0.812 70 S HN 0.001 nan 8.310 nan 0.000 0.497 71 D N 3.255 123.680 120.400 0.042 0.000 2.417 71 D HA 0.242 4.882 4.640 0.000 0.000 0.250 71 D C 0.072 176.440 176.300 0.113 0.000 1.166 71 D CA 0.295 54.330 54.000 0.058 0.000 0.881 71 D CB 0.501 41.320 40.800 0.032 0.000 1.164 71 D HN 0.157 nan 8.370 nan 0.000 0.467 72 R N 2.096 122.646 120.500 0.083 0.000 2.459 72 R HA 0.403 4.743 4.340 0.000 0.000 0.281 72 R C -0.220 176.162 176.300 0.136 0.000 1.050 72 R CA -0.452 55.678 56.100 0.049 0.000 1.055 72 R CB 0.680 30.987 30.300 0.012 0.000 1.045 72 R HN 0.545 nan 8.270 nan 0.000 0.495 73 Y N -2.123 118.217 120.300 0.067 0.000 2.655 73 Y HA 0.596 5.146 4.550 0.001 0.000 0.336 73 Y C -0.961 175.002 175.900 0.105 0.000 1.154 73 Y CA -1.283 56.859 58.100 0.071 0.000 1.055 73 Y CB 1.543 40.043 38.460 0.066 0.000 1.295 73 Y HN 0.257 nan 8.280 nan 0.000 0.465 74 K N 1.068 121.653 120.400 0.309 0.000 2.328 74 K HA 0.564 4.884 4.320 0.000 0.000 0.246 74 K C -1.859 174.964 176.600 0.371 0.000 0.955 74 K CA -0.983 55.421 56.287 0.195 0.000 0.817 74 K CB 2.535 35.077 32.500 0.070 0.000 1.208 74 K HN 0.842 nan 8.250 nan 0.000 0.432 75 Y N -0.764 119.628 120.300 0.154 0.000 2.655 75 Y HA 0.564 5.114 4.550 0.001 0.000 0.336 75 Y C -1.443 174.507 175.900 0.083 0.000 1.154 75 Y CA -1.218 56.970 58.100 0.148 0.000 1.055 75 Y CB 1.202 39.794 38.460 0.221 0.000 1.295 75 Y HN 0.526 nan 8.280 nan 0.000 0.465 76 K N 0.782 121.286 120.400 0.173 0.000 2.466 76 K HA 0.714 5.034 4.320 0.000 0.000 0.260 76 K C -1.580 175.122 176.600 0.169 0.000 1.011 76 K CA -1.314 54.995 56.287 0.037 0.000 0.871 76 K CB 2.523 35.037 32.500 0.022 0.000 1.404 76 K HN 0.794 nan 8.250 nan 0.000 0.450 77 R N 1.043 121.599 120.500 0.093 0.000 2.343 77 R HA 0.487 4.827 4.340 0.000 0.000 0.320 77 R C -1.165 175.172 176.300 0.061 0.000 0.956 77 R CA -0.990 55.173 56.100 0.105 0.000 0.836 77 R CB 1.960 32.318 30.300 0.097 0.000 1.151 77 R HN 0.366 nan 8.270 nan 0.000 0.450 78 V N 3.338 123.286 119.914 0.057 0.000 2.531 78 V HA 0.184 4.304 4.120 0.000 0.000 0.301 78 V C -0.013 176.100 176.094 0.032 0.000 1.034 78 V CA -1.076 61.247 62.300 0.038 0.000 0.865 78 V CB 1.682 33.526 31.823 0.034 0.000 0.995 78 V HN 0.831 nan 8.190 nan 0.000 0.424 79 N N 3.536 122.251 118.700 0.024 0.000 2.727 79 N HA -0.207 4.533 4.740 0.000 0.000 0.249 79 N C 1.166 176.690 175.510 0.023 0.000 1.048 79 N CA 1.872 54.934 53.050 0.020 0.000 0.714 79 N CB -1.061 37.435 38.487 0.017 0.000 0.959 79 N HN 1.631 nan 8.380 nan 0.000 0.544 80 G N -2.990 105.827 108.800 0.028 0.000 2.176 80 G HA2 -0.029 3.931 3.960 0.000 0.000 0.253 80 G HA3 -0.029 3.931 3.960 0.000 0.000 0.253 80 G C 0.155 175.077 174.900 0.036 0.000 0.979 80 G CA 0.732 45.850 45.100 0.030 0.000 0.641 80 G HN 1.284 nan 8.290 nan 0.000 0.530 81 A N -0.586 122.259 122.820 0.041 0.000 2.423 81 A HA 0.840 5.160 4.320 0.000 0.000 0.304 81 A C 0.081 177.705 177.584 0.067 0.000 1.104 81 A CA -0.708 51.354 52.037 0.043 0.000 0.757 81 A CB 1.132 20.147 19.000 0.025 0.000 1.313 81 A HN 0.714 nan 8.150 nan 0.000 0.423 82 I N 0.969 121.579 120.570 0.066 0.000 2.648 82 I HA 0.219 4.389 4.170 0.000 0.000 0.284 82 I C -0.612 175.557 176.117 0.086 0.000 1.153 82 I CA 0.329 61.689 61.300 0.100 0.000 1.426 82 I CB 0.925 38.925 38.000 -0.001 0.000 1.381 82 I HN 0.238 nan 8.210 nan 0.000 0.571 83 V N 6.450 126.451 119.914 0.146 0.000 2.482 83 V HA 0.191 4.311 4.120 0.000 0.000 0.295 83 V C -0.303 175.877 176.094 0.142 0.000 1.026 83 V CA -0.710 61.652 62.300 0.104 0.000 0.856 83 V CB 1.493 33.366 31.823 0.083 0.000 1.001 83 V HN 0.816 nan 8.190 nan 0.000 0.424 84 c N 4.320 122.970 118.600 0.083 0.000 2.629 84 c HA 0.302 4.872 4.570 0.000 0.000 0.410 84 c C 1.325 175.463 174.090 0.080 0.000 1.339 84 c CA -0.251 56.130 56.329 0.086 0.000 1.810 84 c CB -0.053 42.448 42.510 -0.014 0.000 2.549 84 c HN 0.924 nan 8.230 nan 0.000 0.589 85 E N 2.000 122.269 120.200 0.115 0.000 4.202 85 E HA 0.053 4.404 4.350 0.000 0.000 0.517 85 E C 0.559 177.185 176.600 0.043 0.000 1.534 85 E CA 0.763 57.212 56.400 0.080 0.000 3.240 85 E CB 0.304 30.061 29.700 0.095 0.000 1.125 85 E HN 0.509 nan 8.360 nan 0.000 0.528 89 T N -1.413 113.150 114.554 0.014 0.000 2.766 89 T HA 0.407 4.757 4.350 0.000 0.000 0.295 89 T C 1.697 176.385 174.700 -0.019 0.000 1.024 89 T CA 1.102 63.202 62.100 -0.002 0.000 1.018 89 T CB 1.323 70.192 68.868 0.001 0.000 1.002 89 T HN 1.194 nan 8.240 nan 0.000 0.532 90 S N -0.535 115.149 115.700 -0.027 0.000 2.370 90 S HA -0.144 4.326 4.470 0.000 0.000 0.226 90 S C 2.178 176.742 174.600 -0.060 0.000 1.033 90 S CA 1.351 59.526 58.200 -0.041 0.000 1.011 90 S CB -1.043 62.134 63.200 -0.038 0.000 0.852 90 S HN 0.793 nan 8.310 nan 0.000 0.457 91 c N 1.295 119.862 118.600 -0.056 0.000 2.432 91 c HA -0.018 4.552 4.570 0.000 0.000 0.277 91 c C 2.619 176.652 174.090 -0.095 0.000 1.249 91 c CA 1.063 57.347 56.329 -0.076 0.000 1.725 91 c CB -1.482 40.992 42.510 -0.060 0.000 2.028 91 c HN 0.698 nan 8.230 nan 0.000 0.477 92 E N 0.776 120.944 120.200 -0.054 0.000 2.058 92 E HA -0.192 4.158 4.350 0.000 0.000 0.194 92 E C 1.864 178.357 176.600 -0.178 0.000 0.997 92 E CA 1.324 57.694 56.400 -0.050 0.000 0.801 92 E CB -0.183 29.552 29.700 0.058 0.000 0.746 92 E HN 0.607 nan 8.360 nan 0.000 0.450 93 N N 0.606 119.234 118.700 -0.120 0.000 2.120 93 N HA -0.127 4.613 4.740 0.000 0.000 0.188 93 N C 1.713 177.111 175.510 -0.187 0.000 1.024 93 N CA 1.022 53.990 53.050 -0.135 0.000 0.852 93 N CB -0.217 38.225 38.487 -0.075 0.000 1.003 93 N HN 0.132 nan 8.380 nan 0.000 0.424 94 R N 0.446 120.846 120.500 -0.166 0.000 2.073 94 R HA 0.125 4.465 4.340 0.000 0.000 0.229 94 R C 2.318 178.491 176.300 -0.211 0.000 1.120 94 R CA 0.668 56.671 56.100 -0.162 0.000 0.967 94 R CB -0.263 29.959 30.300 -0.130 0.000 0.862 94 R HN 0.211 nan 8.270 nan 0.000 0.436 95 I N 0.138 120.545 120.570 -0.272 0.000 2.179 95 I HA -0.384 3.786 4.170 0.000 0.000 0.242 95 I C 2.776 178.639 176.117 -0.422 0.000 1.088 95 I CA 1.034 62.148 61.300 -0.309 0.000 1.357 95 I CB -0.440 37.373 38.000 -0.311 0.000 1.051 95 I HN 0.331 nan 8.210 nan 0.000 0.409 96 c N 1.274 119.403 118.600 -0.784 0.000 2.401 96 c HA -0.192 4.378 4.570 0.000 0.000 0.276 96 c C 2.840 176.724 174.090 -0.343 0.000 1.233 96 c CA 1.384 57.202 56.329 -0.850 0.000 1.753 96 c CB -0.973 41.073 42.510 -0.774 0.000 2.029 96 c HN 0.456 nan 8.230 nan 0.000 0.478 97 E N -0.309 119.742 120.200 -0.250 0.000 2.072 97 E HA -0.140 4.210 4.350 0.000 0.000 0.191 97 E C 2.309 178.827 176.600 -0.138 0.000 0.985 97 E CA 1.490 57.795 56.400 -0.159 0.000 0.801 97 E CB -0.708 28.916 29.700 -0.127 0.000 0.750 97 E HN 0.768 nan 8.360 nan 0.000 0.452 98 c N 1.503 120.025 118.600 -0.131 0.000 2.413 98 c HA -0.145 4.425 4.570 0.000 0.000 0.276 98 c C 2.277 176.318 174.090 -0.081 0.000 1.248 98 c CA 0.775 57.042 56.329 -0.102 0.000 1.742 98 c CB -0.792 41.680 42.510 -0.064 0.000 2.017 98 c HN 0.399 nan 8.230 nan 0.000 0.481 99 D N 0.467 120.798 120.400 -0.115 0.000 2.117 99 D HA -0.124 4.517 4.640 0.000 0.000 0.198 99 D C 2.149 178.384 176.300 -0.108 0.000 0.982 99 D CA 1.087 54.950 54.000 -0.228 0.000 0.828 99 D CB -0.525 40.230 40.800 -0.074 0.000 0.967 99 D HN 0.555 nan 8.370 nan 0.000 0.464 100 K N 0.861 121.191 120.400 -0.116 0.000 2.032 100 K HA -0.138 4.182 4.320 0.000 0.000 0.209 100 K C 2.004 178.531 176.600 -0.121 0.000 1.048 100 K CA 1.495 57.712 56.287 -0.117 0.000 0.927 100 K CB -0.103 32.324 32.500 -0.122 0.000 0.712 100 K HN 0.029 nan 8.250 nan 0.000 0.441 101 A N 0.956 123.700 122.820 -0.127 0.000 1.933 101 A HA -0.094 4.226 4.320 0.000 0.000 0.218 101 A C 2.323 179.786 177.584 -0.201 0.000 1.175 101 A CA 1.891 53.847 52.037 -0.134 0.000 0.628 101 A CB -0.748 18.183 19.000 -0.116 0.000 0.814 101 A HN 0.535 nan 8.150 nan 0.000 0.444 102 A N -0.267 122.396 122.820 -0.261 0.000 1.897 102 A HA 0.245 4.565 4.320 0.000 0.000 0.215 102 A C 2.499 179.631 177.584 -0.754 0.000 1.181 102 A CA 1.849 53.576 52.037 -0.518 0.000 0.620 102 A CB -0.970 17.682 19.000 -0.580 0.000 0.821 102 A HN 1.005 nan 8.150 nan 0.000 0.443 103 A N -0.053 122.544 122.820 -0.372 0.000 1.902 103 A HA -0.062 4.258 4.320 0.000 0.000 0.217 103 A C 2.114 179.582 177.584 -0.194 0.000 1.181 103 A CA 1.503 53.377 52.037 -0.272 0.000 0.623 103 A CB -0.583 18.371 19.000 -0.077 0.000 0.818 103 A HN 0.486 nan 8.150 nan 0.000 0.443 104 I N -1.015 119.459 120.570 -0.160 0.000 2.252 104 I HA -0.279 3.891 4.170 0.000 0.000 0.245 104 I C 2.684 178.747 176.117 -0.090 0.000 1.102 104 I CA 1.121 62.366 61.300 -0.093 0.000 1.385 104 I CB -0.414 37.541 38.000 -0.075 0.000 1.064 104 I HN 0.554 nan 8.210 nan 0.000 0.414 105 c N 1.031 119.531 118.600 -0.166 0.000 2.413 105 c HA -0.237 4.333 4.570 0.000 0.000 0.276 105 c C 2.816 176.902 174.090 -0.006 0.000 1.236 105 c CA 0.820 57.077 56.329 -0.119 0.000 1.735 105 c CB -1.080 41.313 42.510 -0.195 0.000 2.031 105 c HN 0.419 nan 8.230 nan 0.000 0.474 106 F N 1.350 121.240 119.950 -0.099 0.000 2.069 106 F HA -0.071 4.456 4.527 0.000 0.000 0.298 106 F C 2.586 178.366 175.800 -0.034 0.000 1.113 106 F CA 1.940 59.870 58.000 -0.116 0.000 1.214 106 F CB -1.439 37.321 39.000 -0.400 0.000 0.978 106 F HN 0.305 nan 8.300 nan 0.000 0.474 107 R N 0.627 121.212 120.500 0.143 0.000 2.083 107 R HA -0.219 4.121 4.340 0.000 0.000 0.237 107 R C 2.053 178.396 176.300 0.073 0.000 1.137 107 R CA 2.021 58.171 56.100 0.084 0.000 0.951 107 R CB -0.459 29.864 30.300 0.039 0.000 0.851 107 R HN 0.368 nan 8.270 nan 0.000 0.434 108 Q N -0.393 119.441 119.800 0.056 0.000 2.291 108 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 108 Q C 0.697 176.738 176.000 0.068 0.000 0.976 108 Q CA 1.072 56.903 55.803 0.047 0.000 0.875 108 Q CB 0.091 28.845 28.738 0.025 0.000 0.927 108 Q HN 0.445 nan 8.270 nan 0.000 0.450 109 N N -0.226 118.537 118.700 0.104 0.000 2.234 109 N HA 0.131 4.871 4.740 0.000 0.000 0.227 109 N C 0.929 176.533 175.510 0.156 0.000 1.151 109 N CA 0.045 53.170 53.050 0.125 0.000 0.865 109 N CB 0.623 39.196 38.487 0.142 0.000 1.066 109 N HN 0.219 nan 8.380 nan 0.000 0.515 110 L N 0.992 122.297 121.223 0.137 0.000 2.261 110 L HA -0.205 4.135 4.340 0.000 0.000 0.216 110 L C 1.540 178.488 176.870 0.130 0.000 1.114 110 L CA 1.235 56.154 54.840 0.131 0.000 0.777 110 L CB -0.375 41.720 42.059 0.061 0.000 0.910 110 L HN 0.275 nan 8.230 nan 0.000 0.440 111 N N -1.283 117.480 118.700 0.104 0.000 2.364 111 N HA -0.168 4.572 4.740 0.000 0.000 0.183 111 N C 1.218 176.793 175.510 0.109 0.000 1.022 111 N CA 1.516 54.620 53.050 0.089 0.000 0.883 111 N CB -0.373 38.154 38.487 0.067 0.000 0.965 111 N HN 0.337 nan 8.380 nan 0.000 0.438 112 T N -5.269 109.370 114.554 0.142 0.000 3.091 112 T HA 0.084 4.434 4.350 0.000 0.000 0.277 112 T C -0.043 174.786 174.700 0.215 0.000 0.996 112 T CA -0.750 61.440 62.100 0.151 0.000 0.897 112 T CB -0.717 68.227 68.868 0.126 0.000 1.109 112 T HN 0.224 nan 8.240 nan 0.000 0.534 113 Y N 3.095 123.459 120.300 0.107 0.000 2.721 113 Y HA 0.401 4.951 4.550 0.000 0.000 0.329 113 Y C 0.245 176.241 175.900 0.161 0.000 1.211 113 Y CA -0.147 58.029 58.100 0.127 0.000 1.512 113 Y CB 0.385 38.847 38.460 0.003 0.000 1.249 113 Y HN 0.254 nan 8.280 nan 0.000 0.549 114 S N 5.964 121.652 115.700 -0.020 0.000 2.605 114 S HA 0.319 4.789 4.470 0.000 0.000 0.308 114 S C 0.436 174.914 174.600 -0.203 0.000 1.113 114 S CA -0.903 57.264 58.200 -0.054 0.000 1.049 114 S CB 0.994 64.121 63.200 -0.123 0.000 1.001 114 S HN 0.869 nan 8.310 nan 0.000 0.480 115 K N 3.166 123.529 120.400 -0.062 0.000 2.211 115 K HA -0.140 4.180 4.320 0.000 0.000 0.204 115 K C 1.853 178.347 176.600 -0.177 0.000 1.047 115 K CA 1.480 57.742 56.287 -0.043 0.000 0.935 115 K CB -0.125 32.392 32.500 0.027 0.000 0.728 115 K HN 0.763 nan 8.250 nan 0.000 0.452 116 K N -0.146 120.067 120.400 -0.311 0.000 2.362 116 K HA -0.138 4.183 4.320 0.000 0.000 0.200 116 K C 0.846 177.201 176.600 -0.409 0.000 1.046 116 K CA 1.224 57.290 56.287 -0.369 0.000 0.952 116 K CB -0.084 32.143 32.500 -0.455 0.000 0.753 116 K HN 0.097 nan 8.250 nan 0.000 0.466 117 Y N 1.241 121.312 120.300 -0.382 0.000 2.466 117 Y HA 0.297 4.847 4.550 0.000 0.000 0.272 117 Y C 0.750 176.313 175.900 -0.563 0.000 1.169 117 Y CA -0.524 57.199 58.100 -0.629 0.000 1.285 117 Y CB -0.194 37.493 38.460 -1.287 0.000 1.078 117 Y HN -0.034 nan 8.280 nan 0.000 0.523 118 M N 0.154 119.624 119.600 -0.217 0.000 2.240 118 M HA 0.107 4.587 4.480 0.000 0.000 0.333 118 M C 0.583 176.903 176.300 0.034 0.000 1.110 118 M CA 0.210 55.486 55.300 -0.039 0.000 1.173 118 M CB 0.426 33.041 32.600 0.026 0.000 1.458 118 M HN 0.102 nan 8.290 nan 0.000 0.458 119 L N 0.641 121.906 121.223 0.069 0.000 3.634 119 L HA -0.264 4.076 4.340 0.000 0.000 0.423 119 L C -0.825 176.088 176.870 0.072 0.000 1.253 119 L CA 0.043 54.922 54.840 0.065 0.000 0.885 119 L CB -2.131 39.949 42.059 0.035 0.000 1.789 119 L HN 0.630 nan 8.230 nan 0.000 0.904 120 Y N 3.353 123.630 120.300 -0.039 0.000 2.393 120 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 120 Y C -1.350 174.516 175.900 -0.057 0.000 1.029 120 Y CA -2.107 55.953 58.100 -0.067 0.000 1.239 120 Y CB 0.901 39.301 38.460 -0.099 0.000 1.170 120 Y HN -0.012 nan 8.280 nan 0.000 0.515 121 P HA 0.057 nan 4.420 nan 0.000 0.276 121 P C -0.572 176.576 177.300 -0.255 0.000 1.243 121 P CA -0.194 62.776 63.100 -0.218 0.000 0.768 121 P CB 0.954 32.541 31.700 -0.189 0.000 0.856 125 L N 1.447 122.207 121.223 -0.773 0.000 2.599 125 L HA 0.233 4.573 4.340 0.000 0.000 0.230 125 L C -0.197 176.592 176.870 -0.134 0.000 1.141 125 L CA 0.273 54.788 54.840 -0.542 0.000 0.877 125 L CB -0.036 41.589 42.059 -0.723 0.000 1.009 125 L HN 0.325 nan 8.230 nan 0.000 0.447 126 c N 0.891 119.444 118.600 -0.078 0.000 2.293 126 c HA 0.515 5.085 4.570 0.000 0.000 0.323 126 c C 0.229 174.311 174.090 -0.013 0.000 1.240 126 c CA -1.036 55.278 56.329 -0.025 0.000 1.497 126 c CB 0.402 42.880 42.510 -0.054 0.000 2.171 126 c HN 0.295 nan 8.230 nan 0.000 0.465 127 K N 2.502 122.905 120.400 0.006 0.000 2.469 127 K HA 0.807 5.127 4.320 0.000 0.000 0.254 127 K C -0.292 176.327 176.600 0.031 0.000 0.939 127 K CA 0.210 56.511 56.287 0.024 0.000 0.812 127 K CB 1.906 34.428 32.500 0.036 0.000 1.301 127 K HN 1.376 nan 8.250 nan 0.000 0.433 128 G N 1.908 110.732 108.800 0.039 0.000 2.674 128 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 128 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 128 G C -1.635 173.306 174.900 0.067 0.000 1.195 128 G CA -0.893 44.234 45.100 0.045 0.000 0.776 128 G HN 0.603 nan 8.290 nan 0.000 0.654 129 E N -0.141 120.098 120.200 0.064 0.000 2.223 129 E HA 0.496 4.846 4.350 0.000 0.000 0.282 129 E C 0.173 176.827 176.600 0.090 0.000 1.046 129 E CA -0.579 55.871 56.400 0.083 0.000 0.857 129 E CB 1.546 31.282 29.700 0.061 0.000 1.055 129 E HN 0.690 nan 8.360 nan 0.000 0.409 130 L N 3.549 124.859 121.223 0.146 0.000 2.387 130 L HA 0.260 4.600 4.340 0.000 0.000 0.259 130 L C -0.696 176.306 176.870 0.220 0.000 1.050 130 L CA -0.500 54.408 54.840 0.112 0.000 0.922 130 L CB 0.232 42.298 42.059 0.012 0.000 1.280 130 L HN 0.340 nan 8.230 nan 0.000 0.449 131 K N 2.461 122.948 120.400 0.146 0.000 2.485 131 K HA 0.114 4.434 4.320 0.000 0.000 0.277 131 K C 0.184 176.911 176.600 0.213 0.000 0.990 131 K CA -0.201 56.170 56.287 0.141 0.000 0.994 131 K CB 0.398 32.942 32.500 0.073 0.000 0.906 131 K HN 0.524 nan 8.250 nan 0.000 0.488 132 c N 0.000 118.671 118.600 0.118 0.000 2.653 132 c HA 0.000 4.570 4.570 0.000 0.000 0.325 132 c CA 0.000 56.353 56.329 0.041 0.000 1.963 132 c CB 0.000 42.422 42.510 -0.146 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568