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 1svd_1_M DATA FIRST_RESID 3 DATA SEQUENCE EMQDYKQSLK YETFSYLPPM NAERIRAQIK YAIAQGWSPG IEHVEVKNSM DATA SEQUENCE NQYWYMWKLP FFGEQNVDNV LAEIEACRSA YPTHQVKLVA YDNYAQSLGL DATA SEQUENCE AFVVYRGN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.611 176.600 0.018 0.000 1.382 3 E CA 0.000 56.408 56.400 0.014 0.000 0.976 3 E CB 0.000 29.707 29.700 0.012 0.000 0.812 4 M N 2.287 121.898 119.600 0.019 0.000 2.248 4 M HA 0.127 4.607 4.480 0.000 0.000 0.345 4 M C -0.133 176.185 176.300 0.030 0.000 1.243 4 M CA 0.978 56.293 55.300 0.025 0.000 1.090 4 M CB 0.548 33.162 32.600 0.024 0.000 1.683 4 M HN 0.089 nan 8.290 nan 0.000 0.450 5 Q N 1.724 121.549 119.800 0.040 0.000 2.293 5 Q HA 0.243 4.583 4.340 0.000 0.000 0.261 5 Q C -1.088 174.951 176.000 0.065 0.000 0.960 5 Q CA -0.731 55.100 55.803 0.046 0.000 0.882 5 Q CB 1.726 30.493 28.738 0.048 0.000 1.275 5 Q HN 0.490 nan 8.270 nan 0.000 0.445 6 D N 0.895 121.329 120.400 0.056 0.000 2.350 6 D HA 0.002 4.642 4.640 0.000 0.000 0.249 6 D C -1.387 174.974 176.300 0.101 0.000 1.119 6 D CA -0.125 53.919 54.000 0.074 0.000 0.886 6 D CB 0.534 41.360 40.800 0.043 0.000 1.195 6 D HN 0.326 nan 8.370 nan 0.000 0.437 7 Y N 3.673 123.983 120.300 0.017 0.000 2.402 7 Y HA 0.216 4.766 4.550 -0.000 0.000 0.333 7 Y C -0.366 175.544 175.900 0.018 0.000 1.076 7 Y CA -0.350 57.764 58.100 0.022 0.000 1.299 7 Y CB 0.562 39.039 38.460 0.029 0.000 1.197 7 Y HN 0.141 nan 8.280 nan 0.000 0.517 8 K N 5.940 125.991 120.400 -0.582 0.000 2.267 8 K HA 0.134 4.454 4.320 0.000 0.000 0.282 8 K C -0.510 175.805 176.600 -0.477 0.000 1.078 8 K CA -0.546 55.507 56.287 -0.391 0.000 0.903 8 K CB 1.123 33.459 32.500 -0.273 0.000 1.111 8 K HN 0.700 nan 8.250 nan 0.000 0.475 9 Q N 1.730 121.406 119.800 -0.206 0.000 2.327 9 Q HA 0.256 4.596 4.340 0.000 0.000 0.254 9 Q C -0.555 175.390 176.000 -0.092 0.000 0.952 9 Q CA 0.190 55.941 55.803 -0.085 0.000 0.884 9 Q CB 0.797 29.552 28.738 0.028 0.000 1.224 9 Q HN 0.737 nan 8.270 nan 0.000 0.422 10 S N 2.377 118.031 115.700 -0.077 0.000 2.588 10 S HA 0.528 4.998 4.470 0.000 0.000 0.269 10 S C -0.942 173.597 174.600 -0.100 0.000 1.157 10 S CA -1.071 57.084 58.200 -0.075 0.000 0.824 10 S CB 0.302 63.456 63.200 -0.077 0.000 1.126 10 S HN 0.575 nan 8.310 nan 0.000 0.464 11 L N 1.718 122.869 121.223 -0.120 0.000 2.461 11 L HA 0.427 4.767 4.340 0.000 0.000 0.272 11 L C 0.472 177.027 176.870 -0.526 0.000 1.197 11 L CA -0.170 54.515 54.840 -0.258 0.000 0.836 11 L CB 0.290 42.208 42.059 -0.234 0.000 1.105 11 L HN 0.616 nan 8.230 nan 0.000 0.477 12 K N 1.994 122.002 120.400 -0.653 0.000 2.346 12 K HA 0.420 4.740 4.320 0.000 0.000 0.238 12 K C -1.062 175.016 176.600 -0.871 0.000 1.039 12 K CA -0.560 55.317 56.287 -0.684 0.000 0.861 12 K CB 1.672 34.037 32.500 -0.225 0.000 1.278 12 K HN 0.363 nan 8.250 nan 0.000 0.460 13 Y N 0.313 120.668 120.300 0.093 0.000 2.750 13 Y HA 0.166 4.716 4.550 0.000 0.000 0.247 13 Y C 0.155 176.119 175.900 0.106 0.000 1.098 13 Y CA -0.492 57.678 58.100 0.116 0.000 1.120 13 Y CB 0.534 39.075 38.460 0.135 0.000 1.210 13 Y HN 0.531 nan 8.280 nan 0.000 0.601 14 E N -0.764 119.541 120.200 0.174 0.000 3.335 14 E HA -0.190 4.160 4.350 0.000 0.000 0.245 14 E C -0.262 176.401 176.600 0.106 0.000 1.424 14 E CA 1.121 57.584 56.400 0.105 0.000 2.044 14 E CB -0.971 28.746 29.700 0.028 0.000 2.060 14 E HN 0.279 nan 8.360 nan 0.000 0.514 15 T N 1.169 115.705 114.554 -0.029 0.000 2.902 15 T HA 0.223 4.573 4.350 0.000 0.000 0.301 15 T C 0.575 175.179 174.700 -0.159 0.000 1.012 15 T CA 1.024 62.982 62.100 -0.236 0.000 1.151 15 T CB -0.259 68.306 68.868 -0.505 0.000 0.946 15 T HN 0.398 nan 8.240 nan 0.000 0.542 16 F N 0.523 120.527 119.950 0.089 0.000 2.656 16 F HA -0.272 4.255 4.527 0.001 0.000 0.381 16 F C 2.011 177.886 175.800 0.126 0.000 0.603 16 F CA 0.779 58.806 58.000 0.045 0.000 1.335 16 F CB -2.764 36.161 39.000 -0.125 0.000 1.836 16 F HN 0.662 nan 8.300 nan 0.000 0.290 17 S N -1.427 114.484 115.700 0.352 0.000 2.561 17 S HA -0.039 4.431 4.470 0.000 0.000 0.225 17 S C 1.332 176.043 174.600 0.185 0.000 0.977 17 S CA 0.930 59.314 58.200 0.307 0.000 0.926 17 S CB -0.526 62.904 63.200 0.383 0.000 0.769 17 S HN 0.439 nan 8.310 nan 0.000 0.533 18 Y N 1.535 121.929 120.300 0.157 0.000 2.490 18 Y HA 0.478 5.028 4.550 -0.000 0.000 0.281 18 Y C 0.807 176.772 175.900 0.107 0.000 1.174 18 Y CA -0.440 57.735 58.100 0.126 0.000 1.295 18 Y CB -0.096 38.427 38.460 0.104 0.000 1.062 18 Y HN 0.243 nan 8.280 nan 0.000 0.522 19 L N 0.177 121.526 121.223 0.210 0.000 2.358 19 L HA 0.446 4.786 4.340 0.000 0.000 0.268 19 L C -2.141 174.772 176.870 0.072 0.000 1.032 19 L CA -2.407 52.502 54.840 0.116 0.000 0.805 19 L CB 0.609 42.711 42.059 0.071 0.000 1.253 19 L HN -0.192 nan 8.230 nan 0.000 0.452 20 P HA 0.101 nan 4.420 nan 0.000 0.267 20 P C -2.463 174.849 177.300 0.019 0.000 1.200 20 P CA -0.647 62.468 63.100 0.024 0.000 0.772 20 P CB -0.303 31.402 31.700 0.008 0.000 0.855 21 P HA 0.086 nan 4.420 nan 0.000 0.267 21 P C -0.229 177.082 177.300 0.017 0.000 1.200 21 P CA 0.442 63.565 63.100 0.038 0.000 0.772 21 P CB 0.282 32.012 31.700 0.049 0.000 0.855 22 M N 2.720 122.330 119.600 0.017 0.000 2.211 22 M HA 0.140 4.620 4.480 0.000 0.000 0.356 22 M C 0.996 177.310 176.300 0.024 0.000 1.216 22 M CA -0.341 54.952 55.300 -0.013 0.000 1.134 22 M CB 0.410 32.991 32.600 -0.032 0.000 1.564 22 M HN 0.393 nan 8.290 nan 0.000 0.463 23 N N 2.449 121.154 118.700 0.009 0.000 2.364 23 N HA 0.326 5.066 4.740 0.000 0.000 0.264 23 N C 0.641 176.169 175.510 0.030 0.000 1.263 23 N CA -0.190 52.877 53.050 0.028 0.000 0.959 23 N CB 0.082 38.578 38.487 0.014 0.000 1.204 23 N HN 0.666 nan 8.380 nan 0.000 0.550 24 A N -0.483 122.360 122.820 0.039 0.000 1.908 24 A HA -0.249 4.071 4.320 0.000 0.000 0.218 24 A C 2.014 179.613 177.584 0.024 0.000 1.181 24 A CA 1.981 54.042 52.037 0.040 0.000 0.627 24 A CB -1.183 17.841 19.000 0.039 0.000 0.818 24 A HN 0.903 nan 8.150 nan 0.000 0.445 25 E N -0.417 119.788 120.200 0.010 0.000 2.058 25 E HA -0.233 4.117 4.350 0.000 0.000 0.194 25 E C 2.271 178.862 176.600 -0.016 0.000 0.997 25 E CA 1.325 57.724 56.400 -0.002 0.000 0.801 25 E CB -0.111 29.583 29.700 -0.010 0.000 0.746 25 E HN 0.608 nan 8.360 nan 0.000 0.450 26 R N -0.052 120.427 120.500 -0.035 0.000 2.092 26 R HA -0.064 4.276 4.340 0.000 0.000 0.231 26 R C 2.490 178.754 176.300 -0.060 0.000 1.119 26 R CA 1.381 57.431 56.100 -0.085 0.000 0.970 26 R CB -0.213 30.011 30.300 -0.128 0.000 0.864 26 R HN 0.302 nan 8.270 nan 0.000 0.440 27 I N 0.252 120.832 120.570 0.017 0.000 2.252 27 I HA -0.253 3.917 4.170 0.000 0.000 0.245 27 I C 2.439 178.625 176.117 0.114 0.000 1.102 27 I CA 1.240 62.613 61.300 0.122 0.000 1.385 27 I CB -0.225 37.849 38.000 0.123 0.000 1.064 27 I HN 0.106 nan 8.210 nan 0.000 0.414 28 R N 0.718 121.256 120.500 0.063 0.000 2.105 28 R HA -0.156 4.184 4.340 0.000 0.000 0.239 28 R C 2.425 178.763 176.300 0.064 0.000 1.135 28 R CA 1.536 57.670 56.100 0.058 0.000 0.967 28 R CB -0.433 29.887 30.300 0.034 0.000 0.861 28 R HN 0.385 nan 8.270 nan 0.000 0.442 29 A N 0.830 123.671 122.820 0.036 0.000 1.930 29 A HA -0.162 4.158 4.320 0.000 0.000 0.217 29 A C 2.019 179.654 177.584 0.085 0.000 1.175 29 A CA 1.029 53.085 52.037 0.030 0.000 0.627 29 A CB -0.178 18.805 19.000 -0.028 0.000 0.815 29 A HN 0.193 nan 8.150 nan 0.000 0.443 30 Q N -0.126 119.735 119.800 0.101 0.000 2.079 30 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 30 Q C 2.113 178.314 176.000 0.334 0.000 0.974 30 Q CA 1.347 57.295 55.803 0.242 0.000 0.840 30 Q CB -0.507 28.400 28.738 0.282 0.000 0.898 30 Q HN 0.783 nan 8.270 nan 0.000 0.430 31 I N 0.887 121.606 120.570 0.249 0.000 2.226 31 I HA -0.284 3.886 4.170 0.000 0.000 0.245 31 I C 2.578 178.788 176.117 0.155 0.000 1.100 31 I CA 1.246 62.663 61.300 0.196 0.000 1.374 31 I CB -0.300 37.776 38.000 0.126 0.000 1.057 31 I HN 0.170 nan 8.210 nan 0.000 0.413 32 K N 0.478 120.956 120.400 0.130 0.000 2.057 32 K HA -0.271 4.049 4.320 0.000 0.000 0.207 32 K C 2.408 179.068 176.600 0.101 0.000 1.049 32 K CA 1.642 57.984 56.287 0.092 0.000 0.931 32 K CB -0.318 32.227 32.500 0.075 0.000 0.714 32 K HN 0.230 nan 8.250 nan 0.000 0.440 33 Y N 1.020 121.334 120.300 0.024 0.000 2.097 33 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 33 Y C 2.033 177.897 175.900 -0.060 0.000 1.152 33 Y CA 1.876 59.970 58.100 -0.009 0.000 1.136 33 Y CB -0.755 37.731 38.460 0.044 0.000 0.975 33 Y HN 0.157 nan 8.280 nan 0.000 0.498 34 A N 0.521 123.305 122.820 -0.061 0.000 1.908 34 A HA -0.190 4.130 4.320 0.000 0.000 0.218 34 A C 2.359 179.845 177.584 -0.164 0.000 1.181 34 A CA 2.123 54.114 52.037 -0.076 0.000 0.627 34 A CB -1.244 17.941 19.000 0.307 0.000 0.818 34 A HN 0.607 nan 8.150 nan 0.000 0.445 35 I N -0.286 120.256 120.570 -0.047 0.000 2.286 35 I HA -0.279 3.891 4.170 0.000 0.000 0.248 35 I C 2.883 178.919 176.117 -0.136 0.000 1.115 35 I CA 1.052 62.330 61.300 -0.038 0.000 1.392 35 I CB -0.294 37.718 38.000 0.019 0.000 1.065 35 I HN 0.363 nan 8.210 nan 0.000 0.418 36 A N -0.122 122.583 122.820 -0.192 0.000 2.015 36 A HA -0.166 4.154 4.320 0.000 0.000 0.219 36 A C 2.117 179.496 177.584 -0.342 0.000 1.163 36 A CA 1.122 53.039 52.037 -0.200 0.000 0.646 36 A CB -0.258 18.658 19.000 -0.140 0.000 0.806 36 A HN 0.390 nan 8.150 nan 0.000 0.448 37 Q N -1.347 118.064 119.800 -0.648 0.000 2.444 37 Q HA 0.137 4.477 4.340 0.000 0.000 0.206 37 Q C 1.212 176.800 176.000 -0.686 0.000 0.948 37 Q CA 0.773 56.011 55.803 -0.941 0.000 0.946 37 Q CB 0.011 27.475 28.738 -2.123 0.000 1.027 37 Q HN 0.973 nan 8.270 nan 0.000 0.513 38 G N 0.130 108.718 108.800 -0.353 0.000 2.143 38 G HA2 -0.176 3.784 3.960 0.000 0.000 0.249 38 G HA3 -0.176 3.784 3.960 0.000 0.000 0.249 38 G C -0.431 174.556 174.900 0.143 0.000 0.981 38 G CA -0.057 45.009 45.100 -0.056 0.000 0.665 38 G HN 0.122 nan 8.290 nan 0.000 0.528 39 W N 0.765 122.089 121.300 0.041 0.000 2.303 39 W HA 0.725 5.385 4.660 0.001 0.000 0.334 39 W C 0.477 177.054 176.519 0.097 0.000 1.197 39 W CA -1.103 56.282 57.345 0.066 0.000 1.262 39 W CB 0.793 30.268 29.460 0.023 0.000 1.153 39 W HN 0.083 nan 8.180 nan 0.000 0.596 40 S N 3.360 119.288 115.700 0.380 0.000 2.422 40 S HA 0.360 4.830 4.470 0.000 0.000 0.308 40 S C -2.282 172.462 174.600 0.241 0.000 1.097 40 S CA -1.132 57.217 58.200 0.248 0.000 1.099 40 S CB 0.965 64.254 63.200 0.148 0.000 0.976 40 S HN 0.019 nan 8.310 nan 0.000 0.471 41 P HA 0.346 nan 4.420 nan 0.000 0.269 41 P C 0.017 177.474 177.300 0.261 0.000 1.209 41 P CA -0.033 63.224 63.100 0.260 0.000 0.776 41 P CB 0.556 32.432 31.700 0.293 0.000 0.876 42 G N 1.352 110.273 108.800 0.201 0.000 2.659 42 G HA2 0.709 4.669 3.960 0.000 0.000 0.296 42 G HA3 0.709 4.669 3.960 0.000 0.000 0.296 42 G C -1.620 173.374 174.900 0.157 0.000 1.369 42 G CA -0.628 44.558 45.100 0.142 0.000 0.937 42 G HN 0.366 nan 8.290 nan 0.000 0.485 43 I N 0.602 121.303 120.570 0.217 0.000 2.509 43 I HA 0.449 4.619 4.170 0.000 0.000 0.293 43 I C -0.450 175.811 176.117 0.241 0.000 1.020 43 I CA -0.662 60.780 61.300 0.237 0.000 1.088 43 I CB 2.381 40.615 38.000 0.389 0.000 1.267 43 I HN 0.485 nan 8.210 nan 0.000 0.430 44 E N 4.285 124.597 120.200 0.187 0.000 2.369 44 E HA 0.642 4.992 4.350 0.000 0.000 0.270 44 E C -1.563 175.297 176.600 0.434 0.000 0.909 44 E CA -0.997 55.548 56.400 0.242 0.000 0.775 44 E CB 2.616 32.416 29.700 0.166 0.000 1.270 44 E HN 0.689 nan 8.360 nan 0.000 0.445 45 H N -1.779 117.626 119.070 0.559 0.000 3.012 45 H HA 0.822 5.378 4.556 0.000 0.000 0.367 45 H C -1.526 173.932 175.328 0.217 0.000 1.211 45 H CA -1.072 55.235 56.048 0.431 0.000 1.139 45 H CB 1.688 31.599 29.762 0.248 0.000 1.838 45 H HN 0.361 nan 8.280 nan 0.000 0.550 46 V N 0.873 120.719 119.914 -0.113 0.000 3.225 46 V HA 0.265 4.385 4.120 0.000 0.000 0.293 46 V C -1.031 174.641 176.094 -0.703 0.000 1.405 46 V CA -0.952 61.039 62.300 -0.515 0.000 1.038 46 V CB 2.364 33.383 31.823 -1.341 0.000 1.123 46 V HN 1.000 nan 8.190 nan 0.000 0.447 47 E N 1.591 121.353 120.200 -0.729 0.000 2.437 47 E HA 0.140 4.490 4.350 0.000 0.000 0.263 47 E C 0.844 177.234 176.600 -0.350 0.000 1.030 47 E CA 0.310 56.376 56.400 -0.557 0.000 0.934 47 E CB 0.966 30.478 29.700 -0.313 0.000 0.943 47 E HN 0.423 nan 8.360 nan 0.000 0.444 48 V N 3.486 123.282 119.914 -0.198 0.000 2.324 48 V HA -0.346 3.774 4.120 0.000 0.000 0.250 48 V C 2.077 178.126 176.094 -0.075 0.000 1.060 48 V CA 2.491 64.734 62.300 -0.094 0.000 1.042 48 V CB -0.728 31.089 31.823 -0.010 0.000 0.650 48 V HN 0.775 nan 8.190 nan 0.000 0.450 49 K N 0.166 120.519 120.400 -0.078 0.000 2.362 49 K HA -0.124 4.196 4.320 0.000 0.000 0.200 49 K C 1.028 177.583 176.600 -0.076 0.000 1.046 49 K CA 1.636 57.891 56.287 -0.054 0.000 0.952 49 K CB -0.270 32.205 32.500 -0.042 0.000 0.753 49 K HN 0.416 nan 8.250 nan 0.000 0.466 50 N N 0.913 119.525 118.700 -0.148 0.000 2.238 50 N HA 0.018 4.758 4.740 0.000 0.000 0.222 50 N C 0.656 176.033 175.510 -0.222 0.000 1.133 50 N CA 0.092 53.036 53.050 -0.177 0.000 0.854 50 N CB 0.971 39.320 38.487 -0.229 0.000 1.041 50 N HN 0.185 nan 8.380 nan 0.000 0.510 51 S N 0.703 116.316 115.700 -0.144 0.000 2.400 51 S HA -0.010 4.460 4.470 0.000 0.000 0.232 51 S C 1.687 176.453 174.600 0.277 0.000 1.025 51 S CA 1.008 59.220 58.200 0.020 0.000 0.993 51 S CB 0.018 63.325 63.200 0.178 0.000 0.808 51 S HN 0.304 nan 8.310 nan 0.000 0.478 52 M N 1.131 120.811 119.600 0.134 0.000 2.619 52 M HA 0.062 4.542 4.480 0.000 0.000 0.251 52 M C 0.077 176.449 176.300 0.120 0.000 1.106 52 M CA -0.069 55.306 55.300 0.126 0.000 1.086 52 M CB -0.522 32.109 32.600 0.052 0.000 1.465 52 M HN 0.120 nan 8.290 nan 0.000 0.506 53 N N 1.843 120.614 118.700 0.119 0.000 2.293 53 N HA -0.089 4.651 4.740 0.000 0.000 0.253 53 N C 0.924 176.509 175.510 0.125 0.000 1.248 53 N CA 0.372 53.480 53.050 0.096 0.000 0.845 53 N CB 0.468 38.985 38.487 0.050 0.000 1.073 53 N HN 0.232 nan 8.380 nan 0.000 0.464 54 Q N 1.276 121.029 119.800 -0.078 0.000 2.167 54 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 54 Q C -0.354 175.367 176.000 -0.465 0.000 0.970 54 Q CA 1.402 56.998 55.803 -0.345 0.000 0.855 54 Q CB 0.014 28.410 28.738 -0.569 0.000 0.911 54 Q HN 0.589 nan 8.270 nan 0.000 0.438 55 Y N -0.643 119.722 120.300 0.109 0.000 2.388 55 Y HA 0.186 4.736 4.550 -0.001 0.000 0.328 55 Y C -0.381 175.599 175.900 0.133 0.000 0.963 55 Y CA -1.301 56.849 58.100 0.084 0.000 1.240 55 Y CB 0.409 38.872 38.460 0.005 0.000 1.118 55 Y HN -0.029 nan 8.280 nan 0.000 0.484 56 W N 1.974 123.242 121.300 -0.053 0.000 2.332 56 W HA 0.399 5.059 4.660 -0.001 0.000 0.351 56 W C -0.497 175.897 176.519 -0.209 0.000 1.195 56 W CA -1.656 55.584 57.345 -0.174 0.000 1.334 56 W CB 0.210 29.611 29.460 -0.098 0.000 1.206 56 W HN 0.403 nan 8.180 nan 0.000 0.637 57 Y N 1.877 122.179 120.300 0.002 0.000 2.544 57 Y HA 0.035 4.585 4.550 0.001 0.000 0.330 57 Y C 1.020 176.815 175.900 -0.174 0.000 1.136 57 Y CA -0.109 57.893 58.100 -0.164 0.000 1.417 57 Y CB 0.169 38.360 38.460 -0.448 0.000 1.229 57 Y HN 0.072 nan 8.280 nan 0.000 0.532 58 M N 5.555 125.230 119.600 0.124 0.000 2.200 58 M HA 0.049 4.529 4.480 0.000 0.000 0.355 58 M C -0.642 175.781 176.300 0.205 0.000 1.283 58 M CA -0.088 55.290 55.300 0.130 0.000 1.124 58 M CB 0.501 33.154 32.600 0.088 0.000 1.625 58 M HN 0.806 nan 8.290 nan 0.000 0.463 59 W N 8.862 130.213 121.300 0.085 0.000 2.387 59 W HA 0.199 4.858 4.660 -0.000 0.000 0.310 59 W C -0.188 176.385 176.519 0.090 0.000 1.181 59 W CA -0.241 57.216 57.345 0.186 0.000 1.333 59 W CB 0.446 30.080 29.460 0.290 0.000 1.286 59 W HN 0.885 nan 8.180 nan 0.000 0.455 60 K N 1.899 122.054 120.400 -0.408 0.000 1.867 60 K HA -0.303 4.017 4.320 0.000 0.000 0.140 60 K C -0.375 176.076 176.600 -0.249 0.000 1.408 60 K CA 1.263 57.311 56.287 -0.398 0.000 0.461 60 K CB -1.343 30.851 32.500 -0.510 0.000 0.594 60 K HN 0.534 nan 8.250 nan 0.000 0.888 61 L N 1.040 122.057 121.223 -0.343 0.000 2.309 61 L HA 0.495 4.835 4.340 0.000 0.000 0.261 61 L C -2.397 174.051 176.870 -0.705 0.000 1.021 61 L CA -2.359 52.269 54.840 -0.353 0.000 0.823 61 L CB 1.816 43.752 42.059 -0.205 0.000 1.366 61 L HN 0.371 nan 8.230 nan 0.000 0.423 62 P HA 0.038 nan 4.420 nan 0.000 0.269 62 P C -0.981 175.644 177.300 -1.124 0.000 1.215 62 P CA 0.181 62.704 63.100 -0.960 0.000 0.780 62 P CB 0.185 31.176 31.700 -1.182 0.000 0.898 63 F N 1.577 121.289 119.950 -0.397 0.000 2.541 63 F HA 0.288 4.815 4.527 0.000 0.000 0.351 63 F C 0.292 175.993 175.800 -0.165 0.000 1.209 63 F CA -0.516 57.368 58.000 -0.193 0.000 1.277 63 F CB -0.676 38.300 39.000 -0.040 0.000 1.632 63 F HN 0.120 nan 8.300 nan 0.000 0.619 64 F N 0.885 120.912 119.950 0.128 0.000 2.495 64 F HA 0.395 4.922 4.527 -0.000 0.000 0.365 64 F C 1.422 177.282 175.800 0.100 0.000 1.090 64 F CA -0.343 57.708 58.000 0.085 0.000 1.235 64 F CB 0.513 39.522 39.000 0.015 0.000 1.119 64 F HN 0.618 nan 8.300 nan 0.000 0.562 65 G N 1.758 110.720 108.800 0.269 0.000 2.175 65 G HA2 -0.361 3.599 3.960 0.000 0.000 0.265 65 G HA3 -0.361 3.599 3.960 0.000 0.000 0.265 65 G C 0.155 175.139 174.900 0.140 0.000 0.979 65 G CA 0.323 45.526 45.100 0.173 0.000 0.663 65 G HN 0.711 nan 8.290 nan 0.000 0.533 66 E N 0.429 120.724 120.200 0.158 0.000 2.299 66 E HA 0.450 4.800 4.350 0.000 0.000 0.272 66 E C 1.311 177.960 176.600 0.082 0.000 1.043 66 E CA -0.034 56.438 56.400 0.120 0.000 0.895 66 E CB 0.497 30.283 29.700 0.143 0.000 1.011 66 E HN 0.280 nan 8.360 nan 0.000 0.432 67 Q N 3.017 122.850 119.800 0.055 0.000 2.281 67 Q HA 0.101 4.441 4.340 0.000 0.000 0.215 67 Q C -0.281 175.733 176.000 0.024 0.000 0.867 67 Q CA 0.029 55.855 55.803 0.039 0.000 0.940 67 Q CB 0.369 29.128 28.738 0.035 0.000 1.111 67 Q HN 0.456 nan 8.270 nan 0.000 0.513 68 N N 1.417 120.124 118.700 0.012 0.000 2.500 68 N HA 0.067 4.807 4.740 0.000 0.000 0.236 68 N C 0.983 176.482 175.510 -0.017 0.000 1.022 68 N CA 0.049 53.098 53.050 -0.002 0.000 0.935 68 N CB 1.308 39.790 38.487 -0.007 0.000 1.147 68 N HN -0.184 nan 8.380 nan 0.000 0.512 69 V N 3.058 122.971 119.914 -0.002 0.000 2.332 69 V HA -0.236 3.884 4.120 0.000 0.000 0.248 69 V C 1.531 177.616 176.094 -0.015 0.000 1.055 69 V CA 1.642 63.943 62.300 0.001 0.000 1.038 69 V CB -0.233 31.602 31.823 0.020 0.000 0.651 69 V HN 0.605 nan 8.190 nan 0.000 0.450 70 D N 0.127 120.520 120.400 -0.012 0.000 2.178 70 D HA -0.140 4.500 4.640 0.000 0.000 0.201 70 D C 1.987 178.266 176.300 -0.034 0.000 0.980 70 D CA 1.121 55.114 54.000 -0.013 0.000 0.842 70 D CB -0.406 40.392 40.800 -0.003 0.000 0.948 70 D HN 0.419 nan 8.370 nan 0.000 0.472 71 N N 0.348 119.013 118.700 -0.059 0.000 2.120 71 N HA -0.103 4.637 4.740 0.000 0.000 0.188 71 N C 2.050 177.444 175.510 -0.193 0.000 1.024 71 N CA 0.438 53.427 53.050 -0.102 0.000 0.852 71 N CB -0.482 37.939 38.487 -0.110 0.000 1.003 71 N HN 0.085 nan 8.380 nan 0.000 0.424 72 V N 1.124 120.901 119.914 -0.229 0.000 2.295 72 V HA -0.157 3.963 4.120 0.000 0.000 0.246 72 V C 2.316 178.341 176.094 -0.114 0.000 1.049 72 V CA 1.046 63.174 62.300 -0.287 0.000 1.024 72 V CB -0.604 31.112 31.823 -0.179 0.000 0.648 72 V HN 0.202 nan 8.190 nan 0.000 0.447 73 L N 1.067 122.261 121.223 -0.048 0.000 2.046 73 L HA -0.094 4.246 4.340 0.000 0.000 0.208 73 L C 2.447 179.325 176.870 0.012 0.000 1.077 73 L CA 2.328 57.167 54.840 -0.001 0.000 0.747 73 L CB -0.990 41.078 42.059 0.016 0.000 0.896 73 L HN 0.227 nan 8.230 nan 0.000 0.432 74 A N -0.990 121.830 122.820 -0.000 0.000 1.933 74 A HA -0.177 4.143 4.320 0.000 0.000 0.218 74 A C 2.148 179.765 177.584 0.054 0.000 1.175 74 A CA 1.683 53.734 52.037 0.024 0.000 0.628 74 A CB -0.510 18.500 19.000 0.017 0.000 0.814 74 A HN 0.547 nan 8.150 nan 0.000 0.444 75 E N -0.188 120.044 120.200 0.054 0.000 2.152 75 E HA -0.084 4.266 4.350 0.000 0.000 0.192 75 E C 1.964 178.604 176.600 0.068 0.000 0.983 75 E CA 0.766 57.285 56.400 0.197 0.000 0.818 75 E CB -0.322 29.542 29.700 0.273 0.000 0.758 75 E HN 0.741 nan 8.360 nan 0.000 0.467 76 I N 1.211 121.802 120.570 0.034 0.000 2.179 76 I HA -0.279 3.891 4.170 0.000 0.000 0.242 76 I C 2.192 178.342 176.117 0.055 0.000 1.088 76 I CA 1.327 62.635 61.300 0.013 0.000 1.357 76 I CB -0.215 37.792 38.000 0.010 0.000 1.051 76 I HN 0.064 nan 8.210 nan 0.000 0.409 77 E N 0.813 121.058 120.200 0.075 0.000 2.106 77 E HA -0.187 4.163 4.350 0.000 0.000 0.192 77 E C 2.316 178.879 176.600 -0.062 0.000 0.984 77 E CA 1.222 57.650 56.400 0.047 0.000 0.806 77 E CB -0.196 29.534 29.700 0.050 0.000 0.750 77 E HN 0.517 nan 8.360 nan 0.000 0.458 78 A N 0.766 123.551 122.820 -0.059 0.000 1.898 78 A HA -0.210 4.110 4.320 0.000 0.000 0.216 78 A C 2.372 179.698 177.584 -0.430 0.000 1.181 78 A CA 1.281 53.276 52.037 -0.070 0.000 0.620 78 A CB -1.070 18.047 19.000 0.195 0.000 0.819 78 A HN 0.491 nan 8.150 nan 0.000 0.442 79 C N -0.386 118.372 119.300 -0.903 0.000 2.432 79 C HA -0.105 4.355 4.460 0.000 0.000 0.277 79 C C 2.817 177.508 174.990 -0.498 0.000 1.249 79 C CA 1.542 59.740 59.018 -1.367 0.000 1.725 79 C CB -1.172 25.808 27.740 -1.266 0.000 2.028 79 C HN 0.641 nan 8.230 nan 0.000 0.477 80 R N 0.576 120.920 120.500 -0.260 0.000 2.091 80 R HA -0.097 4.243 4.340 0.000 0.000 0.238 80 R C 2.234 178.394 176.300 -0.233 0.000 1.136 80 R CA 2.118 58.098 56.100 -0.199 0.000 0.959 80 R CB -0.775 29.338 30.300 -0.310 0.000 0.856 80 R HN 0.568 nan 8.270 nan 0.000 0.437 81 S N 0.278 115.843 115.700 -0.226 0.000 2.382 81 S HA -0.078 4.392 4.470 0.000 0.000 0.228 81 S C 1.877 176.336 174.600 -0.236 0.000 1.027 81 S CA 1.154 59.239 58.200 -0.191 0.000 0.991 81 S CB -0.074 63.049 63.200 -0.129 0.000 0.823 81 S HN 0.557 nan 8.310 nan 0.000 0.469 82 A N -0.245 122.388 122.820 -0.312 0.000 1.970 82 A HA 0.105 4.425 4.320 0.000 0.000 0.216 82 A C 0.364 177.422 177.584 -0.876 0.000 1.170 82 A CA 0.829 52.570 52.037 -0.493 0.000 0.645 82 A CB -0.197 18.585 19.000 -0.364 0.000 0.816 82 A HN 0.529 nan 8.150 nan 0.000 0.447 83 Y N -0.900 119.165 120.300 -0.391 0.000 2.511 83 Y HA 0.291 4.841 4.550 0.000 0.000 0.356 83 Y C -1.968 173.733 175.900 -0.332 0.000 1.002 83 Y CA -2.220 55.555 58.100 -0.542 0.000 1.127 83 Y CB 0.937 38.812 38.460 -0.975 0.000 1.137 83 Y HN 0.199 nan 8.280 nan 0.000 0.652 84 P HA -0.119 nan 4.420 nan 0.000 0.226 84 P C 1.283 178.566 177.300 -0.027 0.000 1.153 84 P CA 1.475 64.513 63.100 -0.104 0.000 0.777 84 P CB 0.153 31.783 31.700 -0.116 0.000 0.794 85 T N -5.863 108.721 114.554 0.049 0.000 3.060 85 T HA 0.048 4.398 4.350 0.000 0.000 0.249 85 T C 0.813 175.638 174.700 0.209 0.000 1.079 85 T CA -0.023 62.147 62.100 0.117 0.000 1.013 85 T CB -0.863 68.085 68.868 0.134 0.000 0.975 85 T HN 0.201 nan 8.240 nan 0.000 0.518 86 H N 1.358 120.444 119.070 0.027 0.000 2.551 86 H HA 0.295 4.851 4.556 0.000 0.000 0.358 86 H C 0.081 175.444 175.328 0.058 0.000 1.151 86 H CA -0.841 55.228 56.048 0.035 0.000 1.374 86 H CB 0.861 30.654 29.762 0.053 0.000 1.473 86 H HN 0.267 nan 8.280 nan 0.000 0.574 87 Q N 1.288 121.146 119.800 0.097 0.000 2.364 87 Q HA 0.182 4.522 4.340 0.000 0.000 0.267 87 Q C -0.955 175.243 176.000 0.330 0.000 0.999 87 Q CA -0.118 55.774 55.803 0.148 0.000 0.886 87 Q CB 0.932 29.698 28.738 0.047 0.000 1.243 87 Q HN 0.293 nan 8.270 nan 0.000 0.415 88 V N 3.659 123.801 119.914 0.379 0.000 2.531 88 V HA 0.397 4.517 4.120 0.000 0.000 0.301 88 V C -0.532 175.679 176.094 0.195 0.000 1.034 88 V CA -0.750 61.769 62.300 0.365 0.000 0.865 88 V CB 1.810 33.841 31.823 0.347 0.000 0.995 88 V HN 0.619 nan 8.190 nan 0.000 0.424 89 K N 3.726 124.216 120.400 0.151 0.000 2.270 89 K HA 0.702 5.022 4.320 0.000 0.000 0.255 89 K C -1.645 174.808 176.600 -0.246 0.000 0.936 89 K CA -0.822 55.369 56.287 -0.161 0.000 0.809 89 K CB 2.184 34.427 32.500 -0.429 0.000 1.131 89 K HN 0.533 nan 8.250 nan 0.000 0.427 90 L N 5.427 126.367 121.223 -0.471 0.000 2.295 90 L HA 0.463 4.803 4.340 0.000 0.000 0.285 90 L C -0.892 175.760 176.870 -0.363 0.000 1.035 90 L CA -0.395 54.199 54.840 -0.409 0.000 0.806 90 L CB 1.490 43.188 42.059 -0.602 0.000 1.214 90 L HN 0.458 nan 8.230 nan 0.000 0.426 91 V N 1.956 121.737 119.914 -0.222 0.000 3.126 91 V HA 1.050 5.170 4.120 0.000 0.000 0.314 91 V C -0.646 175.354 176.094 -0.158 0.000 1.138 91 V CA -0.348 61.798 62.300 -0.258 0.000 1.034 91 V CB 1.570 33.133 31.823 -0.434 0.000 1.075 91 V HN 1.128 nan 8.190 nan 0.000 0.442 92 A N 1.259 123.954 122.820 -0.207 0.000 2.414 92 A HA 0.765 5.085 4.320 0.000 0.000 0.286 92 A C -1.370 176.072 177.584 -0.237 0.000 1.073 92 A CA -0.466 51.542 52.037 -0.049 0.000 0.727 92 A CB 0.707 19.841 19.000 0.223 0.000 1.215 92 A HN 0.871 nan 8.150 nan 0.000 0.430 93 Y N 1.496 121.763 120.300 -0.055 0.000 2.377 93 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 93 Y C 0.538 176.369 175.900 -0.115 0.000 1.108 93 Y CA 0.486 58.527 58.100 -0.099 0.000 1.308 93 Y CB 0.996 39.451 38.460 -0.009 0.000 1.216 93 Y HN 0.662 nan 8.280 nan 0.000 0.518 94 D N 3.394 123.721 120.400 -0.121 0.000 2.460 94 D HA 0.043 4.683 4.640 0.000 0.000 0.232 94 D C 0.595 176.907 176.300 0.020 0.000 1.079 94 D CA -0.557 53.375 54.000 -0.112 0.000 0.864 94 D CB 0.366 40.908 40.800 -0.431 0.000 1.048 94 D HN 0.650 nan 8.370 nan 0.000 0.523 95 N N 3.242 121.943 118.700 0.002 0.000 2.244 95 N HA -0.215 4.525 4.740 0.000 0.000 0.183 95 N C 1.284 176.705 175.510 -0.148 0.000 1.016 95 N CA 1.180 54.155 53.050 -0.125 0.000 0.866 95 N CB -0.615 37.724 38.487 -0.246 0.000 0.980 95 N HN 0.488 nan 8.380 nan 0.000 0.430 96 Y N 0.788 121.144 120.300 0.093 0.000 2.263 96 Y HA 0.153 4.703 4.550 -0.000 0.000 0.292 96 Y C 2.694 178.625 175.900 0.051 0.000 1.130 96 Y CA 1.164 59.307 58.100 0.072 0.000 1.179 96 Y CB -0.138 38.376 38.460 0.089 0.000 0.998 96 Y HN 0.213 nan 8.280 nan 0.000 0.532 97 A N -0.942 121.984 122.820 0.177 0.000 2.178 97 A HA -0.025 4.295 4.320 0.000 0.000 0.211 97 A C 0.828 178.435 177.584 0.038 0.000 1.157 97 A CA 0.195 52.285 52.037 0.089 0.000 0.780 97 A CB -0.083 18.946 19.000 0.049 0.000 0.828 97 A HN 0.339 nan 8.150 nan 0.000 0.476 98 Q N -0.171 119.647 119.800 0.031 0.000 2.439 98 Q HA -0.160 4.180 4.340 0.000 0.000 0.325 98 Q C -0.035 175.964 176.000 -0.003 0.000 1.372 98 Q CA 1.197 57.012 55.803 0.021 0.000 0.909 98 Q CB -1.981 26.771 28.738 0.023 0.000 1.167 98 Q HN 0.628 nan 8.270 nan 0.000 0.418 99 S N -1.329 114.345 115.700 -0.044 0.000 2.776 99 S HA 0.813 5.283 4.470 0.000 0.000 0.292 99 S C -1.071 173.398 174.600 -0.218 0.000 1.187 99 S CA -0.827 57.305 58.200 -0.113 0.000 0.834 99 S CB 1.209 64.334 63.200 -0.125 0.000 1.199 99 S HN 0.271 nan 8.310 nan 0.000 0.514 100 L N 2.017 123.055 121.223 -0.308 0.000 2.296 100 L HA 0.491 4.831 4.340 0.000 0.000 0.286 100 L C 1.600 178.136 176.870 -0.556 0.000 1.023 100 L CA -0.624 53.944 54.840 -0.452 0.000 0.812 100 L CB 1.353 43.158 42.059 -0.424 0.000 1.223 100 L HN 0.960 nan 8.230 nan 0.000 0.421 101 G N 3.804 112.011 108.800 -0.988 0.000 2.448 101 G HA2 0.015 3.975 3.960 0.000 0.000 0.218 101 G HA3 0.015 3.975 3.960 0.000 0.000 0.218 101 G C 0.152 174.725 174.900 -0.545 0.000 1.135 101 G CA 0.496 44.744 45.100 -1.420 0.000 0.784 101 G HN 0.451 nan 8.290 nan 0.000 0.543 102 L N -1.550 119.502 121.223 -0.283 0.000 2.506 102 L HA 0.760 5.100 4.340 0.000 0.000 0.257 102 L C -1.690 175.157 176.870 -0.038 0.000 0.964 102 L CA -0.802 54.065 54.840 0.045 0.000 0.836 102 L CB 2.265 44.560 42.059 0.392 0.000 1.384 102 L HN 0.120 nan 8.230 nan 0.000 0.410 103 A N 3.420 126.248 122.820 0.014 0.000 2.532 103 A HA 0.770 5.090 4.320 0.000 0.000 0.296 103 A C -1.553 176.080 177.584 0.082 0.000 1.058 103 A CA -0.224 51.769 52.037 -0.074 0.000 0.729 103 A CB 0.910 19.783 19.000 -0.211 0.000 1.285 103 A HN 1.157 nan 8.150 nan 0.000 0.396 104 F N 0.078 119.983 119.950 -0.074 0.000 2.693 104 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 104 F C -1.321 174.476 175.800 -0.006 0.000 1.129 104 F CA -1.280 56.714 58.000 -0.010 0.000 0.948 104 F CB 1.076 40.174 39.000 0.163 0.000 1.315 104 F HN 0.315 nan 8.300 nan 0.000 0.447 105 V N 3.111 123.131 119.914 0.176 0.000 2.408 105 V HA 0.161 4.281 4.120 0.000 0.000 0.267 105 V C 0.693 176.840 176.094 0.087 0.000 1.047 105 V CA -0.204 62.139 62.300 0.072 0.000 0.937 105 V CB 0.889 32.794 31.823 0.138 0.000 0.999 105 V HN 0.884 nan 8.190 nan 0.000 0.472 106 V N 5.072 124.908 119.914 -0.130 0.000 2.446 106 V HA 0.014 4.134 4.120 0.000 0.000 0.244 106 V C 0.188 176.103 176.094 -0.298 0.000 1.039 106 V CA 1.169 63.303 62.300 -0.278 0.000 1.045 106 V CB -0.359 31.055 31.823 -0.681 0.000 0.681 106 V HN 0.800 nan 8.190 nan 0.000 0.459 107 Y N -0.917 119.404 120.300 0.036 0.000 2.329 107 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 107 Y C 0.987 176.859 175.900 -0.047 0.000 0.992 107 Y CA -0.830 57.270 58.100 -0.001 0.000 1.151 107 Y CB 1.332 39.799 38.460 0.012 0.000 1.150 107 Y HN -0.165 nan 8.280 nan 0.000 0.450 108 R N 2.142 122.632 120.500 -0.016 0.000 2.323 108 R HA 0.195 4.535 4.340 0.000 0.000 0.198 108 R C 0.735 176.970 176.300 -0.109 0.000 0.988 108 R CA 0.485 56.420 56.100 -0.276 0.000 1.041 108 R CB -0.048 29.889 30.300 -0.604 0.000 0.926 108 R HN 0.953 nan 8.270 nan 0.000 0.476 109 G N -0.984 107.823 108.800 0.012 0.000 2.707 109 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 109 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 109 G C -0.826 174.089 174.900 0.025 0.000 1.315 109 G CA -0.531 44.590 45.100 0.036 0.000 0.832 109 G HN 0.611 nan 8.290 nan 0.000 0.573 110 N N 0.000 118.718 118.700 0.030 0.000 1.763 110 N HA 0.000 4.740 4.740 0.000 0.000 0.220 110 N CA 0.000 53.063 53.050 0.022 0.000 0.885 110 N CB 0.000 nan 38.487 nan 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667