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 1e44_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKDYGHDYH PAPKTENIKG LGDLKPGIPK TPKQNGGGKR KRWTGDKGRK DATA SEQUENCE IYEWDSQHGE LEGYRASDGQ HLGSFDPKTG NQLKGPDPKR NIKKYL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 175.120 174.900 0.366 0.000 0.946 1 G CA 0.000 45.261 45.100 0.268 0.000 0.502 2 F N 0.569 120.657 119.950 0.231 0.000 2.171 2 F HA 0.066 4.593 4.527 0.000 0.000 0.300 2 F C 2.585 178.519 175.800 0.223 0.000 1.090 2 F CA 2.329 60.475 58.000 0.244 0.000 1.293 2 F CB 0.221 39.282 39.000 0.102 0.000 1.013 2 F HN 0.471 nan 8.300 nan 0.000 0.486 3 K N 0.273 120.776 120.400 0.172 0.000 2.097 3 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 3 K C 1.675 178.320 176.600 0.075 0.000 1.049 3 K CA 1.895 58.245 56.287 0.105 0.000 0.933 3 K CB -0.348 32.263 32.500 0.184 0.000 0.717 3 K HN 0.282 nan 8.250 nan 0.000 0.442 4 D N 0.016 120.434 120.400 0.030 0.000 2.104 4 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 4 D C 1.878 178.072 176.300 -0.177 0.000 0.994 4 D CA 1.387 55.342 54.000 -0.077 0.000 0.830 4 D CB -0.493 40.200 40.800 -0.179 0.000 0.959 4 D HN 0.315 nan 8.370 nan 0.000 0.452 5 Y N 1.329 121.509 120.300 -0.200 0.000 2.207 5 Y HA -0.101 4.448 4.550 -0.001 0.000 0.287 5 Y C 2.706 178.431 175.900 -0.291 0.000 1.156 5 Y CA 1.356 59.305 58.100 -0.252 0.000 1.182 5 Y CB -0.643 37.633 38.460 -0.305 0.000 0.979 5 Y HN 0.015 nan 8.280 nan 0.000 0.521 6 G N -2.054 106.580 108.800 -0.277 0.000 2.559 6 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 6 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 6 G C 0.757 175.466 174.900 -0.318 0.000 1.126 6 G CA 0.747 45.665 45.100 -0.303 0.000 0.778 6 G HN 0.487 nan 8.290 nan 0.000 0.543 7 H N -0.673 118.315 119.070 -0.136 0.000 2.652 7 H HA 0.171 4.726 4.556 -0.002 0.000 0.274 7 H C 1.429 176.621 175.328 -0.225 0.000 1.021 7 H CA -0.276 55.688 56.048 -0.139 0.000 1.187 7 H CB 0.607 30.293 29.762 -0.127 0.000 1.505 7 H HN 0.112 nan 8.280 nan 0.000 0.530 8 D N 0.212 120.487 120.400 -0.209 0.000 2.158 8 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 8 D C -0.159 175.696 176.300 -0.742 0.000 0.995 8 D CA 1.588 55.280 54.000 -0.512 0.000 0.846 8 D CB 0.188 40.600 40.800 -0.647 0.000 0.941 8 D HN 0.348 nan 8.370 nan 0.000 0.456 9 Y N -1.447 118.808 120.300 -0.074 0.000 2.634 9 Y HA 0.303 4.852 4.550 -0.002 0.000 0.340 9 Y C 0.462 176.327 175.900 -0.058 0.000 1.058 9 Y CA -1.058 57.007 58.100 -0.059 0.000 1.081 9 Y CB 0.977 39.468 38.460 0.051 0.000 1.295 9 Y HN -0.141 nan 8.280 nan 0.000 0.487 10 H N 1.595 120.886 119.070 0.368 0.000 2.580 10 H HA 0.240 4.795 4.556 -0.001 0.000 0.322 10 H C -2.377 173.254 175.328 0.504 0.000 1.082 10 H CA -1.803 54.470 56.048 0.375 0.000 1.383 10 H CB 1.055 31.061 29.762 0.407 0.000 1.450 10 H HN 0.240 nan 8.280 nan 0.000 0.505 11 P HA 0.046 nan 4.420 nan 0.000 0.268 11 P C -0.400 176.945 177.300 0.074 0.000 1.205 11 P CA -0.220 63.010 63.100 0.217 0.000 0.771 11 P CB 0.588 32.344 31.700 0.093 0.000 0.858 12 A N 5.082 127.758 122.820 -0.240 0.000 2.366 12 A HA 0.462 4.781 4.320 -0.001 0.000 0.249 12 A C -1.925 175.257 177.584 -0.669 0.000 1.084 12 A CA -1.096 50.285 52.037 -1.094 0.000 0.794 12 A CB -1.060 17.520 19.000 -0.700 0.000 1.034 12 A HN 0.458 nan 8.150 nan 0.000 0.491 13 P HA 0.207 nan 4.420 nan 0.000 0.275 13 P C -0.809 176.380 177.300 -0.185 0.000 1.227 13 P CA -0.343 62.498 63.100 -0.432 0.000 0.781 13 P CB 0.747 32.142 31.700 -0.508 0.000 0.906 14 K N 1.363 121.704 120.400 -0.098 0.000 2.202 14 K HA 0.171 4.490 4.320 -0.001 0.000 0.264 14 K C 0.680 177.274 176.600 -0.010 0.000 1.010 14 K CA -0.356 55.937 56.287 0.010 0.000 0.940 14 K CB 0.006 32.509 32.500 0.005 0.000 0.983 14 K HN 0.215 nan 8.250 nan 0.000 0.475 15 T N 1.604 116.232 114.554 0.124 0.000 2.699 15 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 15 T C 1.552 176.211 174.700 -0.070 0.000 1.036 15 T CA 2.147 64.302 62.100 0.092 0.000 1.147 15 T CB -0.289 68.762 68.868 0.304 0.000 0.862 15 T HN 0.865 nan 8.240 nan 0.000 0.446 16 E N 1.450 121.635 120.200 -0.025 0.000 2.265 16 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 16 E C 1.219 177.772 176.600 -0.078 0.000 0.996 16 E CA 1.276 57.651 56.400 -0.042 0.000 0.832 16 E CB -0.512 29.177 29.700 -0.018 0.000 0.756 16 E HN 0.591 nan 8.360 nan 0.000 0.491 17 N N 0.432 119.070 118.700 -0.103 0.000 2.270 17 N HA 0.206 4.945 4.740 -0.001 0.000 0.198 17 N C -0.352 175.060 175.510 -0.163 0.000 1.117 17 N CA -0.217 52.765 53.050 -0.113 0.000 0.845 17 N CB 0.437 38.865 38.487 -0.098 0.000 0.980 17 N HN 0.144 nan 8.380 nan 0.000 0.486 18 I N 1.396 121.826 120.570 -0.234 0.000 2.301 18 I HA 0.153 4.322 4.170 -0.001 0.000 0.292 18 I C -0.102 175.875 176.117 -0.233 0.000 1.046 18 I CA -0.293 60.823 61.300 -0.306 0.000 1.282 18 I CB 0.768 38.450 38.000 -0.530 0.000 1.409 18 I HN -0.138 nan 8.210 nan 0.000 0.484 19 K N 3.452 123.746 120.400 -0.177 0.000 2.156 19 K HA 0.650 4.969 4.320 -0.001 0.000 0.254 19 K C 0.562 177.085 176.600 -0.130 0.000 0.950 19 K CA -0.074 56.135 56.287 -0.131 0.000 0.849 19 K CB 1.764 34.213 32.500 -0.086 0.000 1.100 19 K HN 0.715 nan 8.250 nan 0.000 0.434 20 G N 1.509 110.243 108.800 -0.109 0.000 2.132 20 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.234 20 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.234 20 G C 0.127 174.955 174.900 -0.121 0.000 0.989 20 G CA 0.165 45.212 45.100 -0.088 0.000 0.676 20 G HN 0.497 nan 8.290 nan 0.000 0.522 21 L N -0.483 120.635 121.223 -0.175 0.000 3.298 21 L HA 0.529 4.868 4.340 -0.001 0.000 0.296 21 L C 1.391 178.190 176.870 -0.119 0.000 1.237 21 L CA 0.214 54.927 54.840 -0.211 0.000 1.038 21 L CB 0.356 42.125 42.059 -0.483 0.000 1.423 21 L HN 1.200 nan 8.230 nan 0.000 0.605 22 G N 0.398 109.144 108.800 -0.090 0.000 2.627 22 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.214 22 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.214 22 G C -1.007 173.864 174.900 -0.048 0.000 1.331 22 G CA -0.797 44.274 45.100 -0.047 0.000 0.891 22 G HN 0.077 nan 8.290 nan 0.000 0.539 23 D N 0.462 120.853 120.400 -0.016 0.000 2.350 23 D HA 0.570 5.209 4.640 -0.001 0.000 0.249 23 D C 0.569 176.882 176.300 0.021 0.000 1.119 23 D CA 0.438 54.436 54.000 -0.004 0.000 0.886 23 D CB 1.085 41.892 40.800 0.011 0.000 1.195 23 D HN 0.482 nan 8.370 nan 0.000 0.437 24 L N 1.803 123.043 121.223 0.029 0.000 2.370 24 L HA 0.481 4.820 4.340 -0.001 0.000 0.266 24 L C 0.083 177.060 176.870 0.178 0.000 1.002 24 L CA -0.786 54.109 54.840 0.092 0.000 0.818 24 L CB 2.098 44.141 42.059 -0.027 0.000 1.325 24 L HN 0.051 nan 8.230 nan 0.000 0.418 25 K N 2.323 122.877 120.400 0.257 0.000 2.422 25 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 25 K C -2.647 174.113 176.600 0.266 0.000 0.933 25 K CA -1.853 54.580 56.287 0.243 0.000 0.798 25 K CB 2.622 35.198 32.500 0.128 0.000 1.238 25 K HN 0.182 nan 8.250 nan 0.000 0.428 26 P HA -0.002 nan 4.420 nan 0.000 0.266 26 P C -0.482 176.766 177.300 -0.087 0.000 1.195 26 P CA -0.085 62.907 63.100 -0.180 0.000 0.768 26 P CB 0.641 32.208 31.700 -0.223 0.000 0.838 27 G N 2.224 110.947 108.800 -0.128 0.000 2.473 27 G HA2 0.526 4.485 3.960 -0.001 0.000 0.321 27 G HA3 0.526 4.485 3.960 -0.001 0.000 0.321 27 G C -0.459 174.384 174.900 -0.096 0.000 1.200 27 G CA -1.007 44.059 45.100 -0.057 0.000 0.963 27 G HN 0.429 nan 8.290 nan 0.000 0.483 28 I N 2.570 123.104 120.570 -0.061 0.000 2.919 28 I HA -0.001 4.168 4.170 -0.001 0.000 0.299 28 I C -1.545 174.530 176.117 -0.070 0.000 1.221 28 I CA -0.607 60.655 61.300 -0.063 0.000 1.424 28 I CB 0.508 38.486 38.000 -0.036 0.000 1.358 28 I HN 0.196 nan 8.210 nan 0.000 0.551 29 P HA 0.194 nan 4.420 nan 0.000 0.280 29 P C -0.588 176.663 177.300 -0.081 0.000 1.244 29 P CA -0.315 62.727 63.100 -0.096 0.000 0.784 29 P CB 1.136 32.764 31.700 -0.119 0.000 0.913 30 K N 0.200 120.544 120.400 -0.093 0.000 2.588 30 K HA 0.135 4.454 4.320 -0.001 0.000 0.216 30 K C -0.140 176.284 176.600 -0.294 0.000 1.382 30 K CA 0.051 56.279 56.287 -0.099 0.000 1.008 30 K CB 0.696 33.199 32.500 0.005 0.000 1.138 30 K HN 0.337 nan 8.250 nan 0.000 0.619 31 T N 4.405 118.727 114.554 -0.387 0.000 2.738 31 T HA 0.274 4.623 4.350 -0.001 0.000 0.298 31 T C -2.685 171.709 174.700 -0.511 0.000 0.962 31 T CA -1.560 60.078 62.100 -0.771 0.000 0.972 31 T CB 1.339 69.943 68.868 -0.440 0.000 0.928 31 T HN -0.126 nan 8.240 nan 0.000 0.474 32 P HA 0.240 nan 4.420 nan 0.000 0.271 32 P C -0.037 177.142 177.300 -0.203 0.000 1.218 32 P CA -0.541 62.391 63.100 -0.281 0.000 0.780 32 P CB 0.737 32.305 31.700 -0.220 0.000 0.901 33 K N 1.879 122.205 120.400 -0.123 0.000 2.095 33 K HA 0.184 4.504 4.320 -0.001 0.000 0.252 33 K C 1.053 177.628 176.600 -0.042 0.000 0.977 33 K CA -0.519 55.722 56.287 -0.076 0.000 0.900 33 K CB 0.853 33.308 32.500 -0.075 0.000 1.060 33 K HN 0.274 nan 8.250 nan 0.000 0.449 34 Q N 0.885 120.676 119.800 -0.015 0.000 2.079 34 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 34 Q C -0.302 175.704 176.000 0.009 0.000 0.974 34 Q CA 1.630 57.434 55.803 0.003 0.000 0.840 34 Q CB 0.034 28.781 28.738 0.016 0.000 0.898 34 Q HN 0.426 nan 8.270 nan 0.000 0.430 35 N N -0.084 118.626 118.700 0.016 0.000 2.437 35 N HA 0.566 5.305 4.740 -0.001 0.000 0.259 35 N C -1.154 174.370 175.510 0.022 0.000 0.983 35 N CA 0.460 53.529 53.050 0.032 0.000 0.937 35 N CB 1.858 40.382 38.487 0.062 0.000 1.122 35 N HN 0.281 nan 8.380 nan 0.000 0.499 36 G N -0.039 108.774 108.800 0.022 0.000 2.697 36 G HA2 0.128 4.087 3.960 -0.001 0.000 0.684 36 G HA3 0.128 4.087 3.960 -0.001 0.000 0.684 36 G C 0.426 175.319 174.900 -0.012 0.000 1.274 36 G CA -0.489 44.613 45.100 0.003 0.000 0.806 36 G HN 0.643 nan 8.290 nan 0.000 0.644 37 G N -0.107 108.687 108.800 -0.010 0.000 2.939 37 G HA2 0.549 4.509 3.960 -0.001 0.000 0.210 37 G HA3 0.549 4.509 3.960 -0.001 0.000 0.210 37 G C 1.022 175.901 174.900 -0.033 0.000 1.160 37 G CA 1.158 46.247 45.100 -0.018 0.000 0.770 37 G HN 1.500 nan 8.290 nan 0.000 0.543 38 G N 0.105 108.881 108.800 -0.041 0.000 2.476 38 G HA2 0.494 4.453 3.960 -0.001 0.000 0.269 38 G HA3 0.494 4.453 3.960 -0.001 0.000 0.269 38 G C -0.425 174.430 174.900 -0.076 0.000 1.195 38 G CA -0.585 44.484 45.100 -0.051 0.000 0.843 38 G HN 0.224 nan 8.290 nan 0.000 0.545 39 K N 0.709 121.060 120.400 -0.081 0.000 2.130 39 K HA 0.285 4.604 4.320 -0.001 0.000 0.268 39 K C 0.377 176.928 176.600 -0.082 0.000 0.983 39 K CA -0.554 55.668 56.287 -0.108 0.000 0.893 39 K CB 1.883 34.312 32.500 -0.117 0.000 1.066 39 K HN 0.387 nan 8.250 nan 0.000 0.450 40 R N 2.035 122.487 120.500 -0.081 0.000 2.570 40 R HA 0.008 4.347 4.340 -0.001 0.000 0.277 40 R C -0.130 176.161 176.300 -0.015 0.000 1.039 40 R CA 0.315 56.412 56.100 -0.006 0.000 1.065 40 R CB 0.452 30.761 30.300 0.016 0.000 0.964 40 R HN 0.381 nan 8.270 nan 0.000 0.428 41 K N 2.852 123.258 120.400 0.011 0.000 2.436 41 K HA 0.002 4.321 4.320 -0.001 0.000 0.275 41 K C 0.227 176.701 176.600 -0.210 0.000 0.999 41 K CA 0.544 56.718 56.287 -0.189 0.000 0.980 41 K CB 0.669 33.016 32.500 -0.255 0.000 0.919 41 K HN 0.422 nan 8.250 nan 0.000 0.484 42 R N 2.768 123.011 120.500 -0.428 0.000 2.686 42 R HA 0.360 4.699 4.340 -0.001 0.000 0.283 42 R C -1.490 174.614 176.300 -0.327 0.000 0.978 42 R CA -0.650 55.344 56.100 -0.177 0.000 0.897 42 R CB 1.266 31.531 30.300 -0.059 0.000 1.192 42 R HN 0.585 nan 8.270 nan 0.000 0.457 43 W N 1.833 123.233 121.300 0.167 0.000 2.936 43 W HA 0.284 4.943 4.660 -0.001 0.000 0.338 43 W C -0.473 176.161 176.519 0.192 0.000 1.121 43 W CA -0.703 56.738 57.345 0.160 0.000 1.209 43 W CB 2.337 31.896 29.460 0.166 0.000 1.420 43 W HN 0.605 nan 8.180 nan 0.000 0.516 44 T N -0.497 114.277 114.554 0.365 0.000 2.888 44 T HA 0.852 5.201 4.350 -0.001 0.000 0.284 44 T C -0.106 174.755 174.700 0.268 0.000 1.017 44 T CA -0.426 61.826 62.100 0.253 0.000 1.022 44 T CB 2.456 71.407 68.868 0.139 0.000 1.013 44 T HN 0.555 nan 8.240 nan 0.000 0.465 45 G N 0.012 108.951 108.800 0.232 0.000 2.798 45 G HA2 0.549 4.508 3.960 -0.001 0.000 0.286 45 G HA3 0.549 4.508 3.960 -0.001 0.000 0.286 45 G C -0.677 174.286 174.900 0.104 0.000 1.389 45 G CA -0.566 44.651 45.100 0.193 0.000 0.894 45 G HN 0.855 nan 8.290 nan 0.000 0.488 46 D N -0.181 120.263 120.400 0.073 0.000 2.737 46 D HA -0.153 4.486 4.640 -0.001 0.000 0.238 46 D C 0.698 177.017 176.300 0.031 0.000 1.157 46 D CA 1.052 55.076 54.000 0.039 0.000 0.694 46 D CB -0.584 40.231 40.800 0.026 0.000 1.021 46 D HN 0.559 nan 8.370 nan 0.000 0.420 47 K N -1.101 119.321 120.400 0.036 0.000 3.088 47 K HA -0.169 4.150 4.320 -0.001 0.000 0.273 47 K C 1.156 177.774 176.600 0.031 0.000 1.111 47 K CA 1.474 57.779 56.287 0.030 0.000 0.803 47 K CB -2.224 30.288 32.500 0.020 0.000 1.226 47 K HN 1.332 nan 8.250 nan 0.000 0.485 48 G N -0.346 108.479 108.800 0.042 0.000 2.159 48 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.256 48 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.256 48 G C 0.919 175.830 174.900 0.019 0.000 0.977 48 G CA 0.662 45.784 45.100 0.037 0.000 0.652 48 G HN 0.438 nan 8.290 nan 0.000 0.531 49 R N -0.282 120.223 120.500 0.008 0.000 2.161 49 R HA 0.130 4.469 4.340 -0.001 0.000 0.213 49 R C 0.884 177.163 176.300 -0.036 0.000 1.055 49 R CA 0.750 56.846 56.100 -0.007 0.000 0.996 49 R CB 0.119 30.415 30.300 -0.007 0.000 0.901 49 R HN 0.306 nan 8.270 nan 0.000 0.456 50 K N 0.877 121.241 120.400 -0.060 0.000 2.221 50 K HA 0.429 4.748 4.320 -0.001 0.000 0.258 50 K C -0.761 175.718 176.600 -0.200 0.000 0.944 50 K CA -0.385 55.788 56.287 -0.191 0.000 0.823 50 K CB 2.262 34.598 32.500 -0.273 0.000 1.113 50 K HN -0.094 nan 8.250 nan 0.000 0.431 51 I N 3.253 123.665 120.570 -0.263 0.000 2.433 51 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 51 I C -1.099 174.909 176.117 -0.181 0.000 1.001 51 I CA -0.931 60.322 61.300 -0.078 0.000 1.119 51 I CB 1.093 39.138 38.000 0.074 0.000 1.289 51 I HN 0.494 nan 8.210 nan 0.000 0.438 52 Y N 3.691 124.182 120.300 0.318 0.000 2.446 52 Y HA 0.527 5.076 4.550 -0.002 0.000 0.345 52 Y C -0.220 175.994 175.900 0.522 0.000 0.984 52 Y CA -0.840 57.495 58.100 0.391 0.000 1.058 52 Y CB 1.782 40.409 38.460 0.278 0.000 1.220 52 Y HN 0.406 nan 8.280 nan 0.000 0.455 53 E N 1.940 122.556 120.200 0.693 0.000 2.256 53 E HA 0.053 4.402 4.350 -0.001 0.000 0.268 53 E C -1.514 175.471 176.600 0.642 0.000 0.877 53 E CA -0.839 55.908 56.400 0.579 0.000 0.757 53 E CB 2.277 32.215 29.700 0.397 0.000 1.183 53 E HN 0.692 nan 8.360 nan 0.000 0.418 54 W N 4.423 125.981 121.300 0.429 0.000 2.368 54 W HA 0.034 4.693 4.660 -0.002 0.000 0.316 54 W C -0.525 176.125 176.519 0.218 0.000 1.375 54 W CA 0.100 57.650 57.345 0.342 0.000 1.261 54 W CB 0.711 30.385 29.460 0.356 0.000 1.298 54 W HN 0.513 nan 8.180 nan 0.000 0.539 55 D N 3.951 124.125 120.400 -0.377 0.000 2.373 55 D HA 0.072 4.711 4.640 -0.001 0.000 0.227 55 D C 0.911 176.758 176.300 -0.755 0.000 1.091 55 D CA -0.252 53.521 54.000 -0.379 0.000 0.840 55 D CB 1.490 42.168 40.800 -0.205 0.000 1.060 55 D HN 0.317 nan 8.370 nan 0.000 0.502 56 S N 2.718 118.185 115.700 -0.387 0.000 2.528 56 S HA -0.090 4.379 4.470 -0.001 0.000 0.219 56 S C 1.414 176.111 174.600 0.162 0.000 0.985 56 S CA 0.209 58.328 58.200 -0.134 0.000 0.914 56 S CB -0.063 63.237 63.200 0.166 0.000 0.776 56 S HN 0.546 nan 8.310 nan 0.000 0.526 57 Q N 0.679 120.559 119.800 0.134 0.000 2.020 57 Q HA -0.052 4.287 4.340 -0.001 0.000 0.198 57 Q C 1.718 177.788 176.000 0.117 0.000 0.974 57 Q CA 1.631 57.558 55.803 0.207 0.000 0.829 57 Q CB -0.375 28.444 28.738 0.134 0.000 0.894 57 Q HN 0.710 nan 8.270 nan 0.000 0.433 58 H N -0.632 118.416 119.070 -0.037 0.000 2.512 58 H HA 0.160 4.715 4.556 -0.002 0.000 0.279 58 H C 0.802 175.969 175.328 -0.267 0.000 0.999 58 H CA 0.832 56.823 56.048 -0.095 0.000 1.283 58 H CB 0.139 29.823 29.762 -0.130 0.000 1.421 58 H HN 0.470 nan 8.280 nan 0.000 0.554 59 G N 1.013 109.606 108.800 -0.345 0.000 2.326 59 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.286 59 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.286 59 G C -0.230 174.255 174.900 -0.692 0.000 1.096 59 G CA 0.449 45.128 45.100 -0.701 0.000 1.003 59 G HN 0.641 nan 8.290 nan 0.000 0.503 60 E N -0.790 118.901 120.200 -0.849 0.000 2.433 60 E HA 0.663 5.012 4.350 -0.001 0.000 0.278 60 E C -0.592 175.929 176.600 -0.131 0.000 0.976 60 E CA -1.430 54.787 56.400 -0.305 0.000 0.793 60 E CB 1.290 30.905 29.700 -0.142 0.000 1.311 60 E HN 0.181 nan 8.360 nan 0.000 0.460 61 L N 1.826 123.207 121.223 0.264 0.000 2.319 61 L HA 0.264 4.603 4.340 -0.001 0.000 0.280 61 L C 0.183 177.292 176.870 0.398 0.000 1.099 61 L CA -0.344 54.748 54.840 0.420 0.000 0.828 61 L CB 0.660 42.960 42.059 0.402 0.000 1.150 61 L HN 0.461 nan 8.230 nan 0.000 0.442 62 E N 2.748 123.175 120.200 0.378 0.000 2.227 62 E HA 0.395 4.744 4.350 -0.001 0.000 0.282 62 E C -0.045 176.743 176.600 0.313 0.000 1.015 62 E CA -0.427 56.146 56.400 0.289 0.000 0.823 62 E CB 1.978 31.817 29.700 0.231 0.000 1.081 62 E HN 0.709 nan 8.360 nan 0.000 0.396 63 G N 2.299 111.191 108.800 0.154 0.000 2.416 63 G HA2 0.541 4.500 3.960 -0.001 0.000 0.329 63 G HA3 0.541 4.500 3.960 -0.001 0.000 0.329 63 G C -1.326 173.283 174.900 -0.485 0.000 1.173 63 G CA -0.283 44.784 45.100 -0.055 0.000 0.929 63 G HN 0.345 nan 8.290 nan 0.000 0.475 64 Y N -0.451 119.780 120.300 -0.116 0.000 2.581 64 Y HA 0.509 5.058 4.550 -0.002 0.000 0.345 64 Y C 0.359 176.189 175.900 -0.117 0.000 1.036 64 Y CA -1.095 56.981 58.100 -0.039 0.000 1.042 64 Y CB 2.138 40.617 38.460 0.032 0.000 1.289 64 Y HN 0.489 nan 8.280 nan 0.000 0.471 65 R N 1.437 121.996 120.500 0.099 0.000 2.248 65 R HA 0.467 4.806 4.340 -0.001 0.000 0.328 65 R C 0.750 177.079 176.300 0.048 0.000 1.067 65 R CA 0.431 56.548 56.100 0.029 0.000 0.924 65 R CB 0.815 31.130 30.300 0.026 0.000 1.013 65 R HN 1.032 nan 8.270 nan 0.000 0.454 66 A N 3.218 126.047 122.820 0.015 0.000 1.948 66 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 66 A C 2.048 179.640 177.584 0.013 0.000 1.177 66 A CA 2.189 54.235 52.037 0.016 0.000 0.636 66 A CB -0.514 18.489 19.000 0.005 0.000 0.815 66 A HN 0.903 nan 8.150 nan 0.000 0.449 67 S N 0.484 116.190 115.700 0.010 0.000 2.368 67 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 67 S C 1.218 175.822 174.600 0.007 0.000 1.030 67 S CA 1.514 59.718 58.200 0.007 0.000 0.999 67 S CB -0.285 62.918 63.200 0.005 0.000 0.844 67 S HN 0.771 nan 8.310 nan 0.000 0.459 68 D N -1.422 118.987 120.400 0.015 0.000 2.539 68 D HA 0.262 4.901 4.640 -0.001 0.000 0.232 68 D C 1.262 177.576 176.300 0.024 0.000 1.256 68 D CA 0.459 54.467 54.000 0.013 0.000 0.810 68 D CB -0.221 40.589 40.800 0.015 0.000 1.090 68 D HN 0.599 nan 8.370 nan 0.000 0.519 69 G N 0.592 109.418 108.800 0.044 0.000 2.212 69 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.266 69 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.266 69 G C 0.299 175.317 174.900 0.196 0.000 0.978 69 G CA 0.093 45.234 45.100 0.069 0.000 0.632 69 G HN 0.371 nan 8.290 nan 0.000 0.537 70 Q N 0.522 120.417 119.800 0.159 0.000 2.304 70 Q HA 0.167 4.506 4.340 -0.001 0.000 0.301 70 Q C 0.616 176.778 176.000 0.271 0.000 1.063 70 Q CA 0.238 56.157 55.803 0.192 0.000 0.947 70 Q CB 0.457 29.254 28.738 0.099 0.000 1.201 70 Q HN 0.707 nan 8.270 nan 0.000 0.389 71 H N 2.105 121.280 119.070 0.175 0.000 2.732 71 H HA 0.099 4.654 4.556 -0.001 0.000 0.351 71 H C 0.269 175.550 175.328 -0.079 0.000 1.090 71 H CA 0.387 56.421 56.048 -0.023 0.000 1.431 71 H CB 0.398 30.168 29.762 0.014 0.000 1.447 71 H HN 0.578 nan 8.280 nan 0.000 0.582 72 L N 3.994 124.775 121.223 -0.737 0.000 2.858 72 L HA 0.368 4.707 4.340 -0.001 0.000 0.251 72 L C 1.017 177.568 176.870 -0.532 0.000 1.149 72 L CA 0.353 54.930 54.840 -0.439 0.000 0.955 72 L CB 0.096 42.082 42.059 -0.122 0.000 1.289 72 L HN 1.026 nan 8.230 nan 0.000 0.542 73 G N 0.646 108.711 108.800 -1.225 0.000 2.549 73 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.404 73 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.404 73 G C -0.554 174.165 174.900 -0.303 0.000 1.292 73 G CA -0.299 44.473 45.100 -0.547 0.000 0.935 73 G HN 0.238 nan 8.290 nan 0.000 0.512 74 S N -1.204 114.153 115.700 -0.573 0.000 2.677 74 S HA 0.941 5.410 4.470 -0.001 0.000 0.304 74 S C -0.982 172.990 174.600 -1.047 0.000 1.108 74 S CA -0.764 57.162 58.200 -0.456 0.000 0.944 74 S CB 2.297 65.394 63.200 -0.173 0.000 1.127 74 S HN 1.325 nan 8.310 nan 0.000 0.511 75 F N 0.019 119.989 119.950 0.034 0.000 2.601 75 F HA 0.456 4.982 4.527 -0.002 0.000 0.309 75 F C -0.479 175.327 175.800 0.010 0.000 1.089 75 F CA -0.924 57.083 58.000 0.012 0.000 0.940 75 F CB 1.497 40.497 39.000 0.001 0.000 1.273 75 F HN 0.640 nan 8.300 nan 0.000 0.450 76 D N 3.958 124.433 120.400 0.125 0.000 2.277 76 D HA 0.252 4.891 4.640 -0.001 0.000 0.249 76 D C -1.608 174.737 176.300 0.076 0.000 1.134 76 D CA -2.505 51.546 54.000 0.085 0.000 0.863 76 D CB 1.634 42.458 40.800 0.040 0.000 1.143 76 D HN 0.161 nan 8.370 nan 0.000 0.458 77 P HA -0.117 nan 4.420 nan 0.000 0.223 77 P C 0.804 178.065 177.300 -0.065 0.000 1.151 77 P CA 0.882 63.963 63.100 -0.033 0.000 0.787 77 P CB 0.534 32.220 31.700 -0.024 0.000 0.788 78 K N -0.298 120.090 120.400 -0.019 0.000 2.167 78 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 78 K C 2.186 178.768 176.600 -0.030 0.000 1.052 78 K CA 1.980 58.250 56.287 -0.028 0.000 0.956 78 K CB -0.155 32.342 32.500 -0.006 0.000 0.735 78 K HN 0.287 nan 8.250 nan 0.000 0.451 79 T N -4.974 109.571 114.554 -0.015 0.000 3.019 79 T HA 0.206 4.555 4.350 -0.001 0.000 0.247 79 T C 1.398 176.092 174.700 -0.009 0.000 0.992 79 T CA 0.605 62.700 62.100 -0.009 0.000 1.036 79 T CB 0.843 69.715 68.868 0.006 0.000 1.063 79 T HN 0.233 nan 8.240 nan 0.000 0.476 80 G N 1.961 110.766 108.800 0.009 0.000 2.157 80 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.239 80 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.239 80 G C -0.271 174.718 174.900 0.149 0.000 0.982 80 G CA -0.166 44.950 45.100 0.027 0.000 0.650 80 G HN 0.659 nan 8.290 nan 0.000 0.527 81 N N 0.738 119.509 118.700 0.119 0.000 2.520 81 N HA 0.380 5.119 4.740 -0.001 0.000 0.273 81 N C 0.404 175.977 175.510 0.104 0.000 1.155 81 N CA -0.130 52.985 53.050 0.108 0.000 0.967 81 N CB 0.930 39.438 38.487 0.036 0.000 1.092 81 N HN 0.628 nan 8.380 nan 0.000 0.457 82 Q N 1.537 121.374 119.800 0.061 0.000 2.330 82 Q HA 0.073 4.412 4.340 -0.001 0.000 0.279 82 Q C 0.291 176.143 176.000 -0.247 0.000 1.024 82 Q CA 0.291 55.932 55.803 -0.271 0.000 0.900 82 Q CB 0.492 29.129 28.738 -0.169 0.000 1.221 82 Q HN 0.607 nan 8.270 nan 0.000 0.396 83 L N 2.522 123.533 121.223 -0.354 0.000 2.541 83 L HA 0.292 4.631 4.340 -0.001 0.000 0.187 83 L C 0.397 177.151 176.870 -0.193 0.000 1.098 83 L CA 0.112 54.829 54.840 -0.206 0.000 0.846 83 L CB 0.011 41.971 42.059 -0.165 0.000 1.151 83 L HN 0.480 nan 8.230 nan 0.000 0.492 84 K N 0.116 120.371 120.400 -0.241 0.000 2.132 84 K HA 0.514 4.833 4.320 -0.001 0.000 0.241 84 K C -0.136 176.339 176.600 -0.208 0.000 1.000 84 K CA -0.431 55.758 56.287 -0.163 0.000 0.911 84 K CB 1.424 33.860 32.500 -0.106 0.000 1.093 84 K HN 0.045 nan 8.250 nan 0.000 0.460 85 G N 0.695 109.419 108.800 -0.128 0.000 2.705 85 G HA2 0.454 4.413 3.960 -0.001 0.000 0.299 85 G HA3 0.454 4.413 3.960 -0.001 0.000 0.299 85 G C -2.650 172.167 174.900 -0.139 0.000 1.315 85 G CA -1.493 43.522 45.100 -0.141 0.000 1.045 85 G HN 0.278 nan 8.290 nan 0.000 0.517 86 P HA 0.141 nan 4.420 nan 0.000 0.267 86 P C -0.987 176.350 177.300 0.062 0.000 1.200 86 P CA 0.001 62.982 63.100 -0.199 0.000 0.772 86 P CB 0.795 32.418 31.700 -0.130 0.000 0.855 87 D N 3.103 123.729 120.400 0.376 0.000 2.453 87 D HA 0.228 4.868 4.640 -0.001 0.000 0.238 87 D C -1.945 174.470 176.300 0.192 0.000 1.088 87 D CA -2.504 51.644 54.000 0.247 0.000 0.854 87 D CB 1.144 42.044 40.800 0.167 0.000 1.076 87 D HN 0.015 nan 8.370 nan 0.000 0.533 88 P HA -0.102 nan 4.420 nan 0.000 0.220 88 P C 0.764 178.105 177.300 0.069 0.000 1.144 88 P CA 1.068 64.213 63.100 0.075 0.000 0.800 88 P CB 0.346 32.072 31.700 0.044 0.000 0.772 89 K N -1.117 119.319 120.400 0.059 0.000 2.365 89 K HA 0.050 4.369 4.320 -0.001 0.000 0.197 89 K C 0.730 177.357 176.600 0.045 0.000 1.042 89 K CA 0.384 56.695 56.287 0.039 0.000 0.987 89 K CB 0.134 32.647 32.500 0.022 0.000 0.779 89 K HN 0.189 nan 8.250 nan 0.000 0.484 90 R N 2.005 122.546 120.500 0.067 0.000 2.294 90 R HA 0.183 4.522 4.340 -0.001 0.000 0.319 90 R C -0.564 175.856 176.300 0.200 0.000 0.984 90 R CA -0.467 55.677 56.100 0.074 0.000 0.861 90 R CB 1.064 31.310 30.300 -0.089 0.000 1.104 90 R HN 0.243 nan 8.270 nan 0.000 0.451 91 N N 0.978 119.780 118.700 0.170 0.000 2.934 91 N HA 0.289 5.028 4.740 -0.001 0.000 0.253 91 N C -0.252 175.263 175.510 0.010 0.000 1.466 91 N CA -0.978 52.188 53.050 0.193 0.000 0.858 91 N CB 0.972 39.522 38.487 0.105 0.000 1.459 91 N HN 0.524 nan 8.380 nan 0.000 0.532 92 I N -3.872 116.614 120.570 -0.140 0.000 3.762 92 I HA 0.393 4.562 4.170 -0.001 0.000 0.333 92 I C 1.142 177.152 176.117 -0.177 0.000 1.566 92 I CA -0.648 60.527 61.300 -0.209 0.000 1.129 92 I CB 0.395 38.142 38.000 -0.421 0.000 1.218 92 I HN 0.563 nan 8.210 nan 0.000 0.456 93 K N 3.022 123.330 120.400 -0.153 0.000 2.152 93 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 93 K C 1.959 178.436 176.600 -0.205 0.000 1.048 93 K CA 1.969 58.176 56.287 -0.133 0.000 0.933 93 K CB 0.135 32.582 32.500 -0.088 0.000 0.721 93 K HN 0.654 nan 8.250 nan 0.000 0.447 94 K N -1.057 119.109 120.400 -0.390 0.000 2.296 94 K HA -0.103 4.216 4.320 -0.001 0.000 0.200 94 K C 0.586 176.894 176.600 -0.487 0.000 1.048 94 K CA 0.863 56.857 56.287 -0.488 0.000 0.966 94 K CB -0.008 32.096 32.500 -0.661 0.000 0.754 94 K HN 0.112 nan 8.250 nan 0.000 0.466 95 Y N 1.802 122.059 120.300 -0.071 0.000 2.493 95 Y HA 0.328 4.877 4.550 -0.001 0.000 0.275 95 Y C 0.744 176.600 175.900 -0.073 0.000 1.183 95 Y CA -1.021 57.033 58.100 -0.076 0.000 1.258 95 Y CB -0.354 38.046 38.460 -0.100 0.000 1.108 95 Y HN -0.095 nan 8.280 nan 0.000 0.521 96 L N 0.000 121.238 121.223 0.025 0.000 2.949 96 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 96 L CA 0.000 54.847 54.840 0.011 0.000 0.813 96 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502