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 3giv_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 I N 2.359 122.915 120.570 -0.023 0.000 2.752 1 I HA 0.038 4.156 4.170 -0.086 0.000 0.289 1 I C -0.286 175.868 176.117 0.061 0.000 1.197 1 I CA 0.953 62.239 61.300 -0.024 0.000 1.432 1 I CB 0.484 38.402 38.000 -0.137 0.000 1.359 1 I HN 0.559 nan 8.210 nan 0.000 0.571 2 Q N 7.164 127.024 119.800 0.101 0.000 2.271 2 Q HA 0.550 4.838 4.340 -0.086 0.000 0.268 2 Q C -1.212 174.906 176.000 0.196 0.000 1.021 2 Q CA -0.883 55.039 55.803 0.197 0.000 0.802 2 Q CB 2.606 31.443 28.738 0.165 0.000 1.282 2 Q HN 0.545 nan 8.270 nan 0.000 0.431 3 R N 0.915 121.579 120.500 0.272 0.000 2.561 3 R HA 0.480 4.768 4.340 -0.086 0.000 0.297 3 R C -0.748 175.653 176.300 0.168 0.000 0.969 3 R CA -0.669 55.548 56.100 0.194 0.000 0.879 3 R CB 1.919 32.324 30.300 0.175 0.000 1.178 3 R HN 0.456 nan 8.270 nan 0.000 0.445 4 T N 4.082 118.696 114.554 0.099 0.000 2.901 4 T HA 0.172 4.470 4.350 -0.086 0.000 0.301 4 T C -2.055 172.642 174.700 -0.006 0.000 1.012 4 T CA -1.227 60.885 62.100 0.020 0.000 1.135 4 T CB 0.554 69.447 68.868 0.042 0.000 0.936 4 T HN 0.326 nan 8.240 nan 0.000 0.539 5 P HA 0.221 nan 4.420 nan 0.000 0.271 5 P C -0.424 176.881 177.300 0.008 0.000 1.216 5 P CA -0.441 62.646 63.100 -0.022 0.000 0.771 5 P CB 0.699 32.237 31.700 -0.270 0.000 0.864 6 K N 2.686 123.120 120.400 0.058 0.000 2.185 6 K HA 0.532 4.800 4.320 -0.086 0.000 0.271 6 K C -0.001 176.624 176.600 0.041 0.000 1.013 6 K CA -0.490 55.827 56.287 0.050 0.000 0.943 6 K CB 0.579 33.118 32.500 0.066 0.000 0.998 6 K HN 0.433 nan 8.250 nan 0.000 0.468 7 I N 2.106 122.712 120.570 0.061 0.000 2.534 7 I HA 0.168 4.286 4.170 -0.086 0.000 0.288 7 I C -0.805 175.403 176.117 0.152 0.000 1.077 7 I CA -0.575 60.774 61.300 0.082 0.000 1.051 7 I CB 2.012 40.036 38.000 0.041 0.000 1.234 7 I HN 0.390 nan 8.210 nan 0.000 0.425 8 Q N 5.463 125.415 119.800 0.253 0.000 2.321 8 Q HA 0.638 4.926 4.340 -0.086 0.000 0.270 8 Q C -1.354 174.931 176.000 0.475 0.000 1.032 8 Q CA -0.883 55.123 55.803 0.339 0.000 0.784 8 Q CB 3.476 32.408 28.738 0.323 0.000 1.264 8 Q HN 0.411 nan 8.270 nan 0.000 0.448 9 V N 3.583 123.754 119.914 0.429 0.000 2.409 9 V HA 0.606 4.674 4.120 -0.086 0.000 0.291 9 V C -0.960 175.480 176.094 0.577 0.000 1.020 9 V CA -0.757 61.770 62.300 0.377 0.000 0.848 9 V CB 0.072 32.067 31.823 0.286 0.000 0.990 9 V HN 0.733 nan 8.190 nan 0.000 0.430 10 Y N 1.601 122.026 120.300 0.207 0.000 2.656 10 Y HA 0.785 5.278 4.550 -0.096 0.000 0.334 10 Y C -0.262 175.681 175.900 0.072 0.000 1.179 10 Y CA -1.395 56.880 58.100 0.291 0.000 1.050 10 Y CB 0.965 39.556 38.460 0.218 0.000 1.308 10 Y HN 0.565 nan 8.280 nan 0.000 0.456 11 S N 1.008 116.875 115.700 0.278 0.000 2.617 11 S HA 0.426 4.845 4.470 -0.086 0.000 0.283 11 S C 0.847 175.565 174.600 0.197 0.000 1.189 11 S CA -0.516 57.769 58.200 0.143 0.000 1.036 11 S CB 2.102 65.517 63.200 0.358 0.000 1.014 11 S HN 1.012 nan 8.310 nan 0.000 0.522 12 R N 0.802 121.356 120.500 0.091 0.000 2.083 12 R HA -0.076 4.212 4.340 -0.086 0.000 0.237 12 R C 0.192 176.387 176.300 -0.175 0.000 1.137 12 R CA 1.305 57.366 56.100 -0.066 0.000 0.951 12 R CB -0.180 30.020 30.300 -0.168 0.000 0.851 12 R HN 0.778 nan 8.270 nan 0.000 0.434 13 H N -0.451 118.722 119.070 0.172 0.000 2.616 13 H HA 0.316 4.797 4.556 -0.125 0.000 0.353 13 H C -2.292 173.137 175.328 0.168 0.000 1.170 13 H CA -2.676 53.455 56.048 0.140 0.000 1.212 13 H CB 1.248 31.076 29.762 0.110 0.000 1.653 13 H HN 0.029 nan 8.280 nan 0.000 0.537 14 P HA -0.050 nan 4.420 nan 0.000 0.260 14 P C -0.629 176.802 177.300 0.218 0.000 1.172 14 P CA 0.231 63.458 63.100 0.212 0.000 0.760 14 P CB 0.243 32.031 31.700 0.148 0.000 0.773 15 A N 4.161 127.139 122.820 0.262 0.000 2.451 15 A HA 0.196 4.464 4.320 -0.086 0.000 0.266 15 A C 0.142 177.817 177.584 0.152 0.000 1.119 15 A CA 0.017 52.218 52.037 0.274 0.000 0.786 15 A CB -0.187 19.117 19.000 0.508 0.000 1.061 15 A HN 0.534 nan 8.150 nan 0.000 0.503 16 E N 2.835 123.082 120.200 0.079 0.000 2.218 16 E HA 0.179 4.477 4.350 -0.086 0.000 0.263 16 E C -1.051 175.552 176.600 0.005 0.000 0.879 16 E CA -1.115 55.309 56.400 0.039 0.000 0.762 16 E CB 1.259 30.971 29.700 0.020 0.000 1.166 16 E HN 0.672 nan 8.360 nan 0.000 0.415 17 N N 1.489 120.201 118.700 0.021 0.000 2.359 17 N HA 0.018 4.706 4.740 -0.086 0.000 0.261 17 N C 1.049 176.548 175.510 -0.019 0.000 1.267 17 N CA 1.406 54.462 53.050 0.010 0.000 0.864 17 N CB 0.870 39.376 38.487 0.030 0.000 1.063 17 N HN 0.956 nan 8.380 nan 0.000 0.474 18 G N 1.389 110.162 108.800 -0.044 0.000 2.176 18 G HA2 -0.288 3.620 3.960 -0.086 0.000 0.253 18 G HA3 -0.288 3.620 3.960 -0.086 0.000 0.253 18 G C -0.137 174.720 174.900 -0.072 0.000 0.979 18 G CA 0.044 45.115 45.100 -0.049 0.000 0.641 18 G HN 0.554 nan 8.290 nan 0.000 0.530 19 K N 1.393 121.735 120.400 -0.096 0.000 2.244 19 K HA 0.559 4.827 4.320 -0.086 0.000 0.260 19 K C 0.649 177.154 176.600 -0.158 0.000 0.951 19 K CA 0.027 56.252 56.287 -0.102 0.000 0.826 19 K CB 1.779 34.236 32.500 -0.073 0.000 1.108 19 K HN 0.424 nan 8.250 nan 0.000 0.433 20 S N 2.624 118.242 115.700 -0.138 0.000 2.563 20 S HA 0.085 4.503 4.470 -0.086 0.000 0.284 20 S C 0.163 174.694 174.600 -0.115 0.000 1.331 20 S CA -0.255 57.852 58.200 -0.156 0.000 1.047 20 S CB 0.492 63.628 63.200 -0.107 0.000 0.859 20 S HN 0.732 nan 8.310 nan 0.000 0.514 21 N N -0.167 118.467 118.700 -0.110 0.000 3.308 21 N HA 0.512 5.200 4.740 -0.086 0.000 0.276 21 N C -2.199 173.417 175.510 0.175 0.000 1.533 21 N CA -0.685 52.439 53.050 0.123 0.000 0.878 21 N CB 0.969 39.463 38.487 0.012 0.000 1.566 21 N HN 0.586 nan 8.380 nan 0.000 0.546 22 F N 0.828 120.941 119.950 0.273 0.000 2.540 22 F HA 0.524 5.049 4.527 -0.004 0.000 0.317 22 F C -0.115 175.642 175.800 -0.073 0.000 1.104 22 F CA -0.727 57.358 58.000 0.143 0.000 0.913 22 F CB 1.631 40.650 39.000 0.032 0.000 1.170 22 F HN 0.241 nan 8.300 nan 0.000 0.450 23 L N 4.677 125.666 121.223 -0.390 0.000 2.275 23 L HA 0.537 4.825 4.340 -0.086 0.000 0.288 23 L C -0.934 175.676 176.870 -0.434 0.000 1.046 23 L CA -0.108 54.185 54.840 -0.912 0.000 0.805 23 L CB 0.403 41.440 42.059 -1.704 0.000 1.193 23 L HN 0.456 nan 8.230 nan 0.000 0.426 24 N N 3.481 121.880 118.700 -0.502 0.000 2.314 24 N HA 0.437 5.125 4.740 -0.086 0.000 0.304 24 N C -1.527 173.789 175.510 -0.323 0.000 1.073 24 N CA -0.338 52.454 53.050 -0.430 0.000 0.822 24 N CB 1.933 39.847 38.487 -0.954 0.000 1.280 24 N HN 0.633 nan 8.380 nan 0.000 0.489 25 c N 3.436 122.020 118.600 -0.028 0.000 2.356 25 c HA 0.414 4.932 4.570 -0.086 0.000 0.324 25 c C -0.999 173.283 174.090 0.321 0.000 1.167 25 c CA -0.760 55.643 56.329 0.123 0.000 1.420 25 c CB -1.324 41.227 42.510 0.067 0.000 2.036 25 c HN 0.665 nan 8.230 nan 0.000 0.435 26 Y N 6.557 127.033 120.300 0.293 0.000 2.341 26 Y HA 0.587 5.091 4.550 -0.078 0.000 0.340 26 Y C -0.092 175.984 175.900 0.294 0.000 0.997 26 Y CA -0.480 57.830 58.100 0.349 0.000 1.149 26 Y CB 1.211 39.934 38.460 0.438 0.000 1.171 26 Y HN 0.648 nan 8.280 nan 0.000 0.494 27 V N 3.649 123.501 119.914 -0.103 0.000 2.495 27 V HA 0.937 5.005 4.120 -0.086 0.000 0.298 27 V C -0.637 175.439 176.094 -0.030 0.000 1.031 27 V CA -0.285 61.981 62.300 -0.056 0.000 0.871 27 V CB 0.920 32.721 31.823 -0.036 0.000 0.988 27 V HN 0.863 nan 8.190 nan 0.000 0.432 28 S N 1.851 117.579 115.700 0.045 0.000 2.625 28 S HA 0.841 5.259 4.470 -0.086 0.000 0.271 28 S C 0.631 175.344 174.600 0.189 0.000 1.161 28 S CA 0.031 58.265 58.200 0.057 0.000 0.820 28 S CB 1.234 64.304 63.200 -0.217 0.000 1.137 28 S HN 2.658 nan 8.310 nan 0.000 0.470 29 G N 0.395 109.260 108.800 0.107 0.000 2.168 29 G HA2 -0.209 3.699 3.960 -0.086 0.000 0.257 29 G HA3 -0.209 3.699 3.960 -0.086 0.000 0.257 29 G C -0.195 174.792 174.900 0.145 0.000 0.997 29 G CA 0.750 45.908 45.100 0.097 0.000 0.708 29 G HN 1.663 nan 8.290 nan 0.000 0.520 30 F N -0.925 119.076 119.950 0.086 0.000 2.450 30 F HA 0.918 5.392 4.527 -0.090 0.000 0.328 30 F C 0.133 176.118 175.800 0.309 0.000 1.068 30 F CA -1.811 56.223 58.000 0.056 0.000 1.007 30 F CB 1.406 40.273 39.000 -0.221 0.000 1.251 30 F HN 0.190 nan 8.300 nan 0.000 0.492 31 H N 0.914 120.257 119.070 0.456 0.000 3.140 31 H HA 0.288 4.793 4.556 -0.086 0.000 0.336 31 H C -3.017 172.621 175.328 0.517 0.000 1.142 31 H CA -1.312 55.023 56.048 0.479 0.000 1.308 31 H CB 2.964 32.862 29.762 0.227 0.000 1.970 31 H HN 0.487 nan 8.280 nan 0.000 0.521 32 P HA 0.038 nan 4.420 nan 0.000 0.293 32 P C 0.686 178.139 177.300 0.255 0.000 1.298 32 P CA -0.054 63.210 63.100 0.272 0.000 0.757 32 P CB 0.826 32.632 31.700 0.176 0.000 1.262 33 S N -2.577 113.022 115.700 -0.169 0.000 2.461 33 S HA -0.024 4.394 4.470 -0.086 0.000 0.228 33 S C 0.460 175.058 174.600 -0.003 0.000 1.005 33 S CA 0.265 58.235 58.200 -0.385 0.000 0.942 33 S CB -0.966 61.539 63.200 -1.158 0.000 0.776 33 S HN 0.292 nan 8.310 nan 0.000 0.514 34 D N 1.687 122.073 120.400 -0.023 0.000 2.401 34 D HA 0.479 5.067 4.640 -0.086 0.000 0.254 34 D C -0.549 175.747 176.300 -0.006 0.000 1.192 34 D CA 0.516 54.493 54.000 -0.039 0.000 0.885 34 D CB 0.615 41.369 40.800 -0.077 0.000 1.147 34 D HN 0.430 nan 8.370 nan 0.000 0.478 35 I N 1.243 121.788 120.570 -0.042 0.000 2.775 35 I HA 0.185 4.304 4.170 -0.086 0.000 0.295 35 I C -1.246 174.785 176.117 -0.144 0.000 1.287 35 I CA -0.668 60.567 61.300 -0.109 0.000 1.029 35 I CB 1.864 39.658 38.000 -0.342 0.000 1.282 35 I HN 0.097 nan 8.210 nan 0.000 0.426 36 E N 5.540 125.638 120.200 -0.170 0.000 2.176 36 E HA 0.628 4.926 4.350 -0.086 0.000 0.267 36 E C -1.520 174.902 176.600 -0.297 0.000 0.893 36 E CA -0.627 55.659 56.400 -0.190 0.000 0.761 36 E CB 2.565 32.189 29.700 -0.127 0.000 1.133 36 E HN 0.265 nan 8.360 nan 0.000 0.409 37 V N 3.508 123.151 119.914 -0.451 0.000 2.577 37 V HA 0.361 4.429 4.120 -0.086 0.000 0.303 37 V C -0.834 174.982 176.094 -0.463 0.000 1.042 37 V CA -0.893 61.034 62.300 -0.622 0.000 0.872 37 V CB 1.921 32.962 31.823 -1.303 0.000 0.998 37 V HN 0.672 nan 8.190 nan 0.000 0.423 38 D N 3.877 124.117 120.400 -0.267 0.000 2.619 38 D HA 0.597 5.185 4.640 -0.086 0.000 0.241 38 D C -0.742 175.497 176.300 -0.101 0.000 1.087 38 D CA -0.337 53.576 54.000 -0.146 0.000 0.851 38 D CB 2.990 43.737 40.800 -0.089 0.000 1.474 38 D HN 0.308 nan 8.370 nan 0.000 0.478 39 L N 1.776 122.965 121.223 -0.056 0.000 2.307 39 L HA 0.494 4.783 4.340 -0.086 0.000 0.282 39 L C -0.256 176.619 176.870 0.008 0.000 1.051 39 L CA -0.638 54.185 54.840 -0.027 0.000 0.804 39 L CB 0.959 42.992 42.059 -0.045 0.000 1.197 39 L HN 0.113 nan 8.230 nan 0.000 0.431 40 L N 3.486 124.733 121.223 0.039 0.000 2.362 40 L HA 0.578 4.866 4.340 -0.086 0.000 0.271 40 L C -0.422 176.472 176.870 0.039 0.000 1.002 40 L CA -0.705 54.153 54.840 0.030 0.000 0.818 40 L CB 2.062 44.126 42.059 0.009 0.000 1.298 40 L HN 0.511 nan 8.230 nan 0.000 0.420 41 K N 2.998 123.375 120.400 -0.039 0.000 2.450 41 K HA 0.288 4.556 4.320 -0.086 0.000 0.257 41 K C -0.524 175.964 176.600 -0.186 0.000 0.953 41 K CA -0.494 55.644 56.287 -0.249 0.000 0.844 41 K CB 0.777 33.193 32.500 -0.139 0.000 1.103 41 K HN 0.673 nan 8.250 nan 0.000 0.429 42 N N 3.187 121.756 118.700 -0.220 0.000 2.725 42 N HA -0.219 4.469 4.740 -0.086 0.000 0.251 42 N C 0.538 176.009 175.510 -0.064 0.000 1.031 42 N CA 1.531 54.510 53.050 -0.118 0.000 0.720 42 N CB -1.255 37.169 38.487 -0.105 0.000 0.930 42 N HN 1.117 nan 8.380 nan 0.000 0.543 43 G N -1.242 107.529 108.800 -0.049 0.000 2.199 43 G HA2 -0.316 3.592 3.960 -0.086 0.000 0.254 43 G HA3 -0.316 3.592 3.960 -0.086 0.000 0.254 43 G C -0.203 174.683 174.900 -0.022 0.000 0.982 43 G CA 0.630 45.714 45.100 -0.026 0.000 0.632 43 G HN 0.557 nan 8.290 nan 0.000 0.529 44 E N 0.069 120.252 120.200 -0.027 0.000 2.183 44 E HA 0.509 4.807 4.350 -0.086 0.000 0.271 44 E C 0.283 176.878 176.600 -0.010 0.000 0.919 44 E CA -0.980 55.409 56.400 -0.018 0.000 0.781 44 E CB 1.488 31.177 29.700 -0.018 0.000 1.140 44 E HN 0.289 nan 8.360 nan 0.000 0.402 45 R N 3.223 123.718 120.500 -0.008 0.000 2.480 45 R HA 0.050 4.338 4.340 -0.086 0.000 0.303 45 R C -0.289 176.013 176.300 0.004 0.000 0.985 45 R CA 0.013 56.109 56.100 -0.006 0.000 1.051 45 R CB 0.126 30.419 30.300 -0.011 0.000 0.935 45 R HN 0.515 nan 8.270 nan 0.000 0.410 46 I N 5.267 125.845 120.570 0.013 0.000 2.517 46 I HA -0.072 4.046 4.170 -0.086 0.000 0.285 46 I C 1.400 177.524 176.117 0.011 0.000 1.106 46 I CA -0.046 61.267 61.300 0.022 0.000 1.402 46 I CB 1.193 39.214 38.000 0.034 0.000 1.399 46 I HN 0.691 nan 8.210 nan 0.000 0.535 47 E N 4.423 124.629 120.200 0.011 0.000 2.046 47 E HA -0.084 4.214 4.350 -0.086 0.000 0.190 47 E C 0.800 177.402 176.600 0.004 0.000 0.982 47 E CA 1.100 57.504 56.400 0.007 0.000 0.800 47 E CB 0.109 29.813 29.700 0.007 0.000 0.756 47 E HN 0.344 nan 8.360 nan 0.000 0.449 48 K N 1.845 122.245 120.400 -0.000 0.000 2.244 48 K HA 0.257 4.525 4.320 -0.086 0.000 0.263 48 K C -1.207 175.377 176.600 -0.028 0.000 1.103 48 K CA -0.305 55.975 56.287 -0.011 0.000 0.966 48 K CB 0.233 32.728 32.500 -0.008 0.000 1.429 48 K HN -0.162 nan 8.250 nan 0.000 0.434 49 V N 3.663 123.556 119.914 -0.035 0.000 2.577 49 V HA 0.327 4.395 4.120 -0.086 0.000 0.303 49 V C -0.079 175.936 176.094 -0.133 0.000 1.042 49 V CA -0.905 61.356 62.300 -0.065 0.000 0.872 49 V CB 2.043 33.879 31.823 0.022 0.000 0.998 49 V HN 0.602 nan 8.190 nan 0.000 0.423 50 E N 2.394 122.351 120.200 -0.405 0.000 2.254 50 E HA 0.727 5.025 4.350 -0.086 0.000 0.258 50 E C -1.168 175.027 176.600 -0.675 0.000 1.033 50 E CA -0.738 55.320 56.400 -0.570 0.000 0.893 50 E CB 1.865 31.141 29.700 -0.706 0.000 1.204 50 E HN 0.961 nan 8.360 nan 0.000 0.425 51 H N -2.610 116.137 119.070 -0.538 0.000 2.980 51 H HA 0.456 4.960 4.556 -0.086 0.000 0.367 51 H C -0.832 174.419 175.328 -0.129 0.000 1.206 51 H CA -1.094 54.643 56.048 -0.518 0.000 1.126 51 H CB 0.820 29.893 29.762 -1.148 0.000 1.838 51 H HN 0.417 nan 8.280 nan 0.000 0.552 52 S N 0.509 116.275 115.700 0.111 0.000 2.608 52 S HA 0.112 4.531 4.470 -0.086 0.000 0.261 52 S C -0.295 174.369 174.600 0.106 0.000 1.314 52 S CA -0.728 57.547 58.200 0.124 0.000 0.992 52 S CB 0.403 63.712 63.200 0.181 0.000 0.935 52 S HN 0.672 nan 8.310 nan 0.000 0.564 53 D N 0.936 121.371 120.400 0.057 0.000 2.351 53 D HA 0.194 4.782 4.640 -0.086 0.000 0.251 53 D C 0.050 176.369 176.300 0.030 0.000 1.137 53 D CA -0.332 53.695 54.000 0.045 0.000 0.879 53 D CB 0.676 41.485 40.800 0.014 0.000 1.181 53 D HN 0.487 nan 8.370 nan 0.000 0.448 54 L N 2.278 123.526 121.223 0.042 0.000 2.559 54 L HA 0.047 4.335 4.340 -0.086 0.000 0.274 54 L C 0.170 177.030 176.870 -0.017 0.000 1.205 54 L CA 1.046 55.893 54.840 0.011 0.000 0.907 54 L CB 0.192 42.251 42.059 -0.001 0.000 1.153 54 L HN 0.253 nan 8.230 nan 0.000 0.490 55 S N 3.831 119.425 115.700 -0.176 0.000 2.685 55 S HA 0.880 5.298 4.470 -0.086 0.000 0.282 55 S C -1.120 173.303 174.600 -0.294 0.000 1.159 55 S CA -0.515 57.494 58.200 -0.319 0.000 0.833 55 S CB 0.933 63.818 63.200 -0.526 0.000 1.151 55 S HN 0.521 nan 8.310 nan 0.000 0.485 56 F N -0.576 119.255 119.950 -0.198 0.000 2.626 56 F HA 0.830 5.306 4.527 -0.084 0.000 0.311 56 F C -0.209 175.672 175.800 0.134 0.000 1.088 56 F CA -0.933 57.017 58.000 -0.083 0.000 0.949 56 F CB 0.910 39.746 39.000 -0.274 0.000 1.322 56 F HN 0.383 nan 8.300 nan 0.000 0.461 57 S N 0.528 116.425 115.700 0.330 0.000 2.707 57 S HA 0.299 4.718 4.470 -0.086 0.000 0.276 57 S C 0.900 175.488 174.600 -0.021 0.000 1.179 57 S CA -0.939 57.342 58.200 0.134 0.000 0.992 57 S CB 1.295 64.545 63.200 0.084 0.000 1.030 57 S HN 0.703 nan 8.310 nan 0.000 0.554 58 K N 1.160 121.484 120.400 -0.126 0.000 2.160 58 K HA -0.176 4.092 4.320 -0.086 0.000 0.206 58 K C 1.031 177.372 176.600 -0.431 0.000 1.047 58 K CA 1.705 57.830 56.287 -0.270 0.000 0.930 58 K CB -0.308 32.084 32.500 -0.180 0.000 0.720 58 K HN 0.656 nan 8.250 nan 0.000 0.450 59 D N -1.416 118.830 120.400 -0.255 0.000 2.328 59 D HA -0.128 4.460 4.640 -0.086 0.000 0.226 59 D C -0.049 176.183 176.300 -0.113 0.000 1.066 59 D CA -0.013 53.867 54.000 -0.200 0.000 0.861 59 D CB -0.382 40.387 40.800 -0.052 0.000 0.912 59 D HN 0.437 nan 8.370 nan 0.000 0.521 60 W N 0.095 121.368 121.300 -0.046 0.000 1.440 60 W HA -0.281 4.328 4.660 -0.086 0.000 0.242 60 W C 0.457 176.752 176.519 -0.372 0.000 0.991 60 W CA 0.459 57.653 57.345 -0.251 0.000 0.407 60 W CB -2.374 26.896 29.460 -0.317 0.000 1.999 60 W HN 0.197 nan 8.180 nan 0.000 1.219 61 S N 0.957 116.635 115.700 -0.037 0.000 2.565 61 S HA 0.572 4.990 4.470 -0.086 0.000 0.276 61 S C -0.175 174.263 174.600 -0.270 0.000 1.326 61 S CA -0.579 57.551 58.200 -0.116 0.000 1.045 61 S CB 0.752 63.956 63.200 0.006 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.915 121.670 119.950 -0.325 0.000 2.382 62 F HA 0.525 4.998 4.527 -0.089 0.000 0.331 62 F C 0.275 175.736 175.800 -0.565 0.000 1.121 62 F CA -0.621 57.045 58.000 -0.557 0.000 1.183 62 F CB 0.690 39.092 39.000 -0.996 0.000 1.207 62 F HN 0.747 nan 8.300 nan 0.000 0.555 63 Y N -0.150 120.120 120.300 -0.051 0.000 2.504 63 Y HA 0.834 5.329 4.550 -0.091 0.000 0.344 63 Y C -1.991 174.052 175.900 0.238 0.000 1.023 63 Y CA -1.709 56.427 58.100 0.061 0.000 1.020 63 Y CB 1.148 39.649 38.460 0.069 0.000 1.282 63 Y HN 0.456 nan 8.280 nan 0.000 0.454 64 L N 3.976 125.456 121.223 0.427 0.000 2.434 64 L HA 0.533 4.821 4.340 -0.086 0.000 0.260 64 L C -1.618 175.544 176.870 0.485 0.000 0.983 64 L CA -1.133 53.943 54.840 0.394 0.000 0.820 64 L CB 2.548 44.845 42.059 0.397 0.000 1.361 64 L HN 0.730 nan 8.230 nan 0.000 0.410 65 L N 2.301 123.789 121.223 0.441 0.000 2.298 65 L HA 0.516 4.804 4.340 -0.086 0.000 0.284 65 L C -1.324 175.749 176.870 0.338 0.000 1.013 65 L CA 0.023 55.151 54.840 0.479 0.000 0.824 65 L CB 0.775 43.080 42.059 0.410 0.000 1.221 65 L HN 0.259 nan 8.230 nan 0.000 0.418 66 Y N 5.632 126.094 120.300 0.271 0.000 2.342 66 Y HA 0.601 5.100 4.550 -0.085 0.000 0.334 66 Y C -0.499 175.498 175.900 0.161 0.000 1.067 66 Y CA -0.046 58.145 58.100 0.152 0.000 1.128 66 Y CB 1.304 39.794 38.460 0.050 0.000 1.200 66 Y HN 0.607 nan 8.280 nan 0.000 0.464 67 Y N -0.834 119.546 120.300 0.133 0.000 2.609 67 Y HA 0.784 5.310 4.550 -0.039 0.000 0.336 67 Y C -1.031 174.933 175.900 0.107 0.000 1.129 67 Y CA -1.223 56.921 58.100 0.074 0.000 1.040 67 Y CB 1.871 40.373 38.460 0.068 0.000 1.310 67 Y HN 0.508 nan 8.280 nan 0.000 0.460 68 T N 0.919 115.617 114.554 0.240 0.000 2.942 68 T HA 0.276 4.574 4.350 -0.086 0.000 0.327 68 T C -1.602 173.051 174.700 -0.078 0.000 1.360 68 T CA -0.772 61.377 62.100 0.081 0.000 1.055 68 T CB 1.461 70.298 68.868 -0.053 0.000 1.261 68 T HN 0.791 nan 8.240 nan 0.000 0.485 69 E N 2.294 122.313 120.200 -0.302 0.000 2.392 69 E HA 0.460 4.759 4.350 -0.086 0.000 0.264 69 E C -0.684 175.832 176.600 -0.141 0.000 1.024 69 E CA 0.012 56.057 56.400 -0.592 0.000 0.903 69 E CB 0.508 29.903 29.700 -0.507 0.000 0.963 69 E HN 0.432 nan 8.360 nan 0.000 0.432 70 F N -1.452 118.257 119.950 -0.400 0.000 2.693 70 F HA 0.405 4.873 4.527 -0.099 0.000 0.309 70 F C -1.270 174.396 175.800 -0.222 0.000 1.129 70 F CA -1.350 56.476 58.000 -0.291 0.000 0.948 70 F CB 1.117 39.861 39.000 -0.427 0.000 1.315 70 F HN 0.056 nan 8.300 nan 0.000 0.447 71 T N 4.445 118.777 114.554 -0.369 0.000 2.893 71 T HA 0.467 4.765 4.350 -0.086 0.000 0.324 71 T C -2.770 171.673 174.700 -0.428 0.000 1.082 71 T CA -1.086 60.755 62.100 -0.431 0.000 0.983 71 T CB 0.990 69.749 68.868 -0.182 0.000 1.005 71 T HN 0.450 nan 8.240 nan 0.000 0.475 72 P HA 0.277 nan 4.420 nan 0.000 0.271 72 P C -0.100 177.205 177.300 0.009 0.000 1.218 72 P CA -0.214 62.750 63.100 -0.227 0.000 0.780 72 P CB 0.674 32.280 31.700 -0.158 0.000 0.901 73 T N -1.921 112.728 114.554 0.158 0.000 2.888 73 T HA 0.350 4.648 4.350 -0.086 0.000 0.288 73 T C 1.023 175.807 174.700 0.140 0.000 1.063 73 T CA -0.561 61.609 62.100 0.116 0.000 1.010 73 T CB 1.212 70.141 68.868 0.102 0.000 1.214 73 T HN 0.112 nan 8.240 nan 0.000 0.533 74 E N 0.472 120.725 120.200 0.089 0.000 2.077 74 E HA -0.089 4.209 4.350 -0.086 0.000 0.193 74 E C 2.006 178.656 176.600 0.084 0.000 0.989 74 E CA 1.747 58.192 56.400 0.075 0.000 0.800 74 E CB -0.168 29.559 29.700 0.045 0.000 0.746 74 E HN 0.825 nan 8.360 nan 0.000 0.452 75 K N -0.098 120.349 120.400 0.079 0.000 2.308 75 K HA 0.093 4.362 4.320 -0.086 0.000 0.197 75 K C 0.000 176.641 176.600 0.068 0.000 1.049 75 K CA 0.198 56.522 56.287 0.062 0.000 0.991 75 K CB 0.258 32.780 32.500 0.037 0.000 0.836 75 K HN -0.112 nan 8.250 nan 0.000 0.500 76 D N 2.821 123.279 120.400 0.096 0.000 2.443 76 D HA 0.061 4.650 4.640 -0.086 0.000 0.239 76 D C -0.496 175.840 176.300 0.060 0.000 1.136 76 D CA 0.510 54.526 54.000 0.028 0.000 0.879 76 D CB 0.906 41.729 40.800 0.039 0.000 1.195 76 D HN 0.203 nan 8.370 nan 0.000 0.443 77 E N 1.259 121.397 120.200 -0.104 0.000 2.183 77 E HA 0.347 4.645 4.350 -0.086 0.000 0.271 77 E C -0.834 175.669 176.600 -0.161 0.000 0.919 77 E CA -0.672 55.739 56.400 0.018 0.000 0.781 77 E CB 1.485 31.195 29.700 0.015 0.000 1.140 77 E HN 0.343 nan 8.360 nan 0.000 0.402 78 Y N 0.317 120.803 120.300 0.309 0.000 2.485 78 Y HA 0.668 5.171 4.550 -0.078 0.000 0.345 78 Y C 0.097 176.115 175.900 0.196 0.000 0.998 78 Y CA -0.710 57.515 58.100 0.208 0.000 1.059 78 Y CB 2.245 40.772 38.460 0.110 0.000 1.234 78 Y HN 0.600 nan 8.280 nan 0.000 0.461 79 A N 0.581 123.543 122.820 0.237 0.000 2.593 79 A HA 0.723 4.991 4.320 -0.086 0.000 0.290 79 A C -1.801 175.837 177.584 0.089 0.000 1.126 79 A CA -0.734 51.399 52.037 0.160 0.000 0.695 79 A CB 1.228 20.288 19.000 0.099 0.000 1.290 79 A HN 0.825 nan 8.150 nan 0.000 0.414 80 c N 0.507 119.144 118.600 0.062 0.000 2.379 80 c HA 0.830 5.348 4.570 -0.086 0.000 0.323 80 c C -0.063 174.017 174.090 -0.018 0.000 1.262 80 c CA -0.468 55.863 56.329 0.004 0.000 1.581 80 c CB 0.459 42.975 42.510 0.010 0.000 2.221 80 c HN 0.852 nan 8.230 nan 0.000 0.497 81 R N 4.697 125.162 120.500 -0.058 0.000 2.360 81 R HA 0.736 5.024 4.340 -0.086 0.000 0.318 81 R C -1.699 174.531 176.300 -0.116 0.000 0.950 81 R CA -0.311 55.749 56.100 -0.066 0.000 0.837 81 R CB 1.346 31.616 30.300 -0.051 0.000 1.165 81 R HN 0.658 nan 8.270 nan 0.000 0.458 82 V N 4.319 124.168 119.914 -0.107 0.000 2.495 82 V HA 0.400 4.468 4.120 -0.086 0.000 0.298 82 V C -0.506 175.525 176.094 -0.104 0.000 1.031 82 V CA -0.947 61.264 62.300 -0.147 0.000 0.871 82 V CB 1.764 33.492 31.823 -0.159 0.000 0.988 82 V HN 0.708 nan 8.190 nan 0.000 0.432 83 N N 2.382 121.016 118.700 -0.110 0.000 2.272 83 N HA 0.550 5.239 4.740 -0.086 0.000 0.305 83 N C -1.294 174.207 175.510 -0.016 0.000 1.103 83 N CA -0.427 52.590 53.050 -0.056 0.000 0.791 83 N CB 1.749 40.201 38.487 -0.059 0.000 1.356 83 N HN 0.906 nan 8.380 nan 0.000 0.486 84 H N 1.590 120.597 119.070 -0.105 0.000 3.068 84 H HA 0.146 4.651 4.556 -0.086 0.000 0.342 84 H C -0.019 175.288 175.328 -0.035 0.000 1.284 84 H CA -0.471 55.524 56.048 -0.089 0.000 1.181 84 H CB 1.558 31.251 29.762 -0.115 0.000 1.898 84 H HN 0.272 nan 8.280 nan 0.000 0.540 85 V N 3.024 122.677 119.914 -0.435 0.000 2.546 85 V HA -0.231 3.837 4.120 -0.086 0.000 0.254 85 V C 2.034 178.123 176.094 -0.009 0.000 1.076 85 V CA 3.107 65.286 62.300 -0.202 0.000 1.087 85 V CB -0.621 31.060 31.823 -0.236 0.000 0.674 85 V HN 0.889 nan 8.190 nan 0.000 0.470 86 T N -2.214 112.447 114.554 0.179 0.000 3.085 86 T HA 0.164 4.462 4.350 -0.086 0.000 0.263 86 T C 0.586 175.356 174.700 0.116 0.000 1.127 86 T CA 0.217 62.434 62.100 0.194 0.000 1.103 86 T CB -0.318 68.724 68.868 0.289 0.000 0.921 86 T HN 0.370 nan 8.240 nan 0.000 0.510 87 L N 2.405 123.687 121.223 0.098 0.000 2.295 87 L HA 0.403 4.691 4.340 -0.086 0.000 0.285 87 L C 1.643 178.529 176.870 0.026 0.000 1.035 87 L CA -0.700 54.172 54.840 0.053 0.000 0.806 87 L CB 1.716 43.801 42.059 0.043 0.000 1.214 87 L HN 0.166 nan 8.230 nan 0.000 0.426 88 S N 1.740 117.452 115.700 0.020 0.000 2.402 88 S HA -0.087 4.331 4.470 -0.086 0.000 0.229 88 S C 0.467 175.069 174.600 0.003 0.000 1.021 88 S CA 0.393 58.599 58.200 0.010 0.000 0.974 88 S CB -0.138 63.068 63.200 0.011 0.000 0.800 88 S HN 0.760 nan 8.310 nan 0.000 0.484 89 Q N -0.403 119.399 119.800 0.003 0.000 2.511 89 Q HA 0.592 4.880 4.340 -0.086 0.000 0.289 89 Q C -3.500 172.497 176.000 -0.007 0.000 1.021 89 Q CA -2.638 53.163 55.803 -0.004 0.000 0.785 89 Q CB 0.444 29.180 28.738 -0.004 0.000 1.472 89 Q HN -0.069 nan 8.270 nan 0.000 0.411 90 P HA 0.012 nan 4.420 nan 0.000 0.262 90 P C -1.128 176.162 177.300 -0.018 0.000 1.182 90 P CA 0.062 63.148 63.100 -0.024 0.000 0.761 90 P CB 0.371 32.053 31.700 -0.030 0.000 0.795 91 K N 4.077 124.464 120.400 -0.022 0.000 2.258 91 K HA 0.363 4.631 4.320 -0.086 0.000 0.284 91 K C -0.727 175.865 176.600 -0.014 0.000 1.051 91 K CA -0.074 56.205 56.287 -0.013 0.000 0.923 91 K CB -0.109 32.383 32.500 -0.013 0.000 1.046 91 K HN 0.335 nan 8.250 nan 0.000 0.474 92 I N 5.010 125.580 120.570 0.000 0.000 2.339 92 I HA 0.284 4.402 4.170 -0.086 0.000 0.290 92 I C -0.862 175.273 176.117 0.029 0.000 0.994 92 I CA -1.191 60.115 61.300 0.010 0.000 1.191 92 I CB 1.782 39.788 38.000 0.011 0.000 1.343 92 I HN 0.241 nan 8.210 nan 0.000 0.458 93 V N 6.572 126.513 119.914 0.045 0.000 2.409 93 V HA 0.326 4.394 4.120 -0.086 0.000 0.291 93 V C 0.057 176.216 176.094 0.109 0.000 1.020 93 V CA -0.987 61.357 62.300 0.072 0.000 0.848 93 V CB 1.584 33.457 31.823 0.083 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.430 94 K N 3.137 123.605 120.400 0.114 0.000 2.218 94 K HA 0.197 4.466 4.320 -0.086 0.000 0.276 94 K C -0.546 176.192 176.600 0.230 0.000 1.022 94 K CA -0.474 55.907 56.287 0.156 0.000 0.946 94 K CB 1.214 33.777 32.500 0.106 0.000 1.000 94 K HN 0.683 nan 8.250 nan 0.000 0.468 95 W N 4.316 125.681 121.300 0.109 0.000 2.368 95 W HA 0.016 4.626 4.660 -0.082 0.000 0.316 95 W C -0.423 176.175 176.519 0.131 0.000 1.375 95 W CA 0.018 57.440 57.345 0.128 0.000 1.261 95 W CB 0.268 29.820 29.460 0.153 0.000 1.298 95 W HN 0.453 nan 8.180 nan 0.000 0.539 96 D N 5.489 125.692 120.400 -0.328 0.000 2.308 96 D HA 0.177 4.766 4.640 -0.086 0.000 0.242 96 D C 1.336 177.224 176.300 -0.687 0.000 1.059 96 D CA -0.606 53.122 54.000 -0.453 0.000 0.830 96 D CB 1.368 42.073 40.800 -0.159 0.000 1.161 96 D HN 0.651 nan 8.370 nan 0.000 0.494 97 R N 2.269 122.306 120.500 -0.771 0.000 2.189 97 R HA -0.041 4.247 4.340 -0.086 0.000 0.223 97 R C 0.247 176.478 176.300 -0.116 0.000 1.092 97 R CA 0.769 56.562 56.100 -0.512 0.000 0.989 97 R CB 0.013 30.054 30.300 -0.431 0.000 0.876 97 R HN 0.166 nan 8.270 nan 0.000 0.457 98 D N 0.351 120.687 120.400 -0.107 0.000 2.722 98 D HA 0.274 4.862 4.640 -0.086 0.000 0.239 98 D C -0.429 175.869 176.300 -0.005 0.000 1.249 98 D CA -0.018 53.967 54.000 -0.025 0.000 0.830 98 D CB 0.224 41.009 40.800 -0.026 0.000 1.025 98 D HN 0.186 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.612 119.600 0.020 0.000 2.572 99 M HA 0.000 4.428 4.480 -0.086 0.000 0.227 99 M CA 0.000 55.330 55.300 0.050 0.000 0.988 99 M CB 0.000 32.621 32.600 0.036 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411