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 1yl4_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 R N 0.336 120.926 120.500 0.151 0.000 2.795 2 R HA 0.726 5.066 4.340 0.000 0.000 0.275 2 R C -1.261 175.213 176.300 0.290 0.000 0.981 2 R CA -0.965 55.202 56.100 0.111 0.000 0.917 2 R CB 2.961 33.249 30.300 -0.020 0.000 1.202 2 R HN 0.518 nan 8.270 nan 0.000 0.469 3 R N 2.162 122.752 120.500 0.150 0.000 2.637 3 R HA 0.504 4.844 4.340 0.000 0.000 0.291 3 R C -1.271 175.239 176.300 0.350 0.000 0.963 3 R CA -0.410 55.896 56.100 0.343 0.000 0.901 3 R CB 1.249 31.652 30.300 0.172 0.000 1.160 3 R HN 0.689 nan 8.270 nan 0.000 0.457 4 Y N 0.338 120.649 120.300 0.018 0.000 2.644 4 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 4 Y C -0.460 175.449 175.900 0.016 0.000 1.119 4 Y CA -1.539 56.577 58.100 0.026 0.000 1.060 4 Y CB 1.906 40.373 38.460 0.011 0.000 1.294 4 Y HN 0.382 nan 8.280 nan 0.000 0.472 5 E N 1.186 121.531 120.200 0.242 0.000 2.204 5 E HA 0.417 4.767 4.350 0.000 0.000 0.276 5 E C -1.395 175.222 176.600 0.027 0.000 0.974 5 E CA -0.990 55.490 56.400 0.133 0.000 0.815 5 E CB 3.039 33.022 29.700 0.472 0.000 1.119 5 E HN 0.329 nan 8.360 nan 0.000 0.393 6 V N 3.734 123.525 119.914 -0.204 0.000 2.370 6 V HA 0.368 4.488 4.120 0.000 0.000 0.283 6 V C -1.202 174.767 176.094 -0.209 0.000 1.023 6 V CA -0.460 61.734 62.300 -0.176 0.000 0.857 6 V CB 1.015 32.725 31.823 -0.188 0.000 0.985 6 V HN 0.622 nan 8.190 nan 0.000 0.443 7 N N 7.227 125.893 118.700 -0.056 0.000 2.461 7 N HA 0.628 5.368 4.740 0.000 0.000 0.284 7 N C -1.257 174.224 175.510 -0.048 0.000 1.049 7 N CA -0.160 52.886 53.050 -0.006 0.000 0.889 7 N CB 2.024 40.594 38.487 0.138 0.000 1.365 7 N HN 0.679 nan 8.380 nan 0.000 0.499 8 I N 0.819 121.335 120.570 -0.090 0.000 2.802 8 I HA 0.516 4.686 4.170 0.000 0.000 0.298 8 I C -0.617 175.427 176.117 -0.122 0.000 1.176 8 I CA -1.197 60.047 61.300 -0.094 0.000 1.025 8 I CB 2.478 40.437 38.000 -0.069 0.000 1.243 8 I HN -0.024 nan 8.210 nan 0.000 0.424 9 V N 4.304 124.109 119.914 -0.181 0.000 2.656 9 V HA 0.587 4.707 4.120 0.000 0.000 0.307 9 V C -0.706 175.316 176.094 -0.120 0.000 1.051 9 V CA -0.687 61.463 62.300 -0.250 0.000 0.893 9 V CB 1.683 33.123 31.823 -0.638 0.000 0.999 9 V HN 0.408 nan 8.190 nan 0.000 0.426 10 L N 2.955 124.175 121.223 -0.005 0.000 2.346 10 L HA 0.531 4.871 4.340 0.000 0.000 0.274 10 L C 0.470 177.379 176.870 0.065 0.000 1.007 10 L CA -0.492 54.369 54.840 0.036 0.000 0.818 10 L CB 1.147 43.252 42.059 0.077 0.000 1.284 10 L HN 0.760 nan 8.230 nan 0.000 0.424 11 N N 4.249 122.963 118.700 0.024 0.000 2.181 11 N HA -0.083 4.657 4.740 0.000 0.000 0.251 11 N C -1.818 173.726 175.510 0.058 0.000 1.234 11 N CA -0.305 52.764 53.050 0.030 0.000 0.835 11 N CB 1.007 39.499 38.487 0.009 0.000 1.082 11 N HN 0.494 nan 8.380 nan 0.000 0.460 12 P HA -0.025 nan 4.420 nan 0.000 0.220 12 P C 0.348 177.667 177.300 0.032 0.000 1.154 12 P CA 0.936 64.089 63.100 0.087 0.000 0.830 12 P CB 0.140 31.900 31.700 0.100 0.000 0.803 13 N N 0.293 119.006 118.700 0.022 0.000 2.666 13 N HA -0.011 4.729 4.740 0.000 0.000 0.194 13 N C 0.339 175.842 175.510 -0.012 0.000 1.220 13 N CA 0.453 53.506 53.050 0.006 0.000 0.928 13 N CB -0.066 38.426 38.487 0.008 0.000 0.997 13 N HN 0.249 nan 8.380 nan 0.000 0.447 14 L N 2.977 124.182 121.223 -0.030 0.000 2.295 14 L HA 0.067 4.407 4.340 0.000 0.000 0.288 14 L C 0.651 177.475 176.870 -0.076 0.000 1.079 14 L CA -0.192 54.615 54.840 -0.055 0.000 0.830 14 L CB 0.184 42.198 42.059 -0.076 0.000 1.200 14 L HN 0.152 nan 8.230 nan 0.000 0.438 15 D N 2.421 122.790 120.400 -0.052 0.000 2.169 15 D HA -0.095 4.545 4.640 0.000 0.000 0.253 15 D C 0.998 177.258 176.300 -0.068 0.000 1.257 15 D CA -0.162 53.808 54.000 -0.051 0.000 0.976 15 D CB 0.449 41.230 40.800 -0.030 0.000 1.195 15 D HN 0.332 nan 8.370 nan 0.000 0.534 16 Q N -0.008 119.762 119.800 -0.050 0.000 1.806 16 Q HA -0.206 4.134 4.340 0.000 0.000 0.277 16 Q C 2.189 178.161 176.000 -0.047 0.000 0.993 16 Q CA 2.978 58.752 55.803 -0.049 0.000 0.888 16 Q CB -1.255 27.465 28.738 -0.029 0.000 0.941 16 Q HN 0.625 nan 8.270 nan 0.000 0.420 17 S N -0.065 115.616 115.700 -0.032 0.000 2.441 17 S HA -0.381 4.089 4.470 0.000 0.000 0.249 17 S C 1.968 176.549 174.600 -0.031 0.000 1.097 17 S CA 1.950 60.135 58.200 -0.026 0.000 1.080 17 S CB -0.651 62.537 63.200 -0.020 0.000 0.914 17 S HN 0.538 nan 8.310 nan 0.000 0.464 18 Q N 0.653 120.429 119.800 -0.040 0.000 1.994 18 Q HA 0.137 4.477 4.340 0.000 0.000 0.198 18 Q C 2.331 178.296 176.000 -0.058 0.000 0.976 18 Q CA 1.287 57.063 55.803 -0.044 0.000 0.828 18 Q CB -0.361 28.348 28.738 -0.048 0.000 0.894 18 Q HN 0.569 nan 8.270 nan 0.000 0.432 19 L N 0.608 121.774 121.223 -0.095 0.000 2.054 19 L HA -0.346 3.994 4.340 0.000 0.000 0.220 19 L C 2.062 178.893 176.870 -0.064 0.000 1.081 19 L CA 2.001 56.763 54.840 -0.130 0.000 0.780 19 L CB -0.561 41.385 42.059 -0.187 0.000 0.893 19 L HN 0.286 nan 8.230 nan 0.000 0.438 20 A N -0.384 122.408 122.820 -0.048 0.000 1.844 20 A HA -0.304 4.016 4.320 0.000 0.000 0.214 20 A C 2.150 179.723 177.584 -0.017 0.000 1.217 20 A CA 2.203 54.224 52.037 -0.026 0.000 0.644 20 A CB -1.407 17.580 19.000 -0.023 0.000 0.850 20 A HN 0.517 nan 8.150 nan 0.000 0.456 21 L N -0.115 121.097 121.223 -0.017 0.000 2.043 21 L HA -0.209 4.131 4.340 0.000 0.000 0.212 21 L C 2.252 179.117 176.870 -0.009 0.000 1.075 21 L CA 2.677 57.510 54.840 -0.012 0.000 0.752 21 L CB -0.829 41.223 42.059 -0.012 0.000 0.891 21 L HN 0.560 nan 8.230 nan 0.000 0.432 22 E N -0.243 119.950 120.200 -0.011 0.000 2.046 22 E HA -0.203 4.147 4.350 0.000 0.000 0.190 22 E C 2.144 178.750 176.600 0.010 0.000 0.982 22 E CA 1.309 57.707 56.400 -0.003 0.000 0.800 22 E CB -0.138 29.557 29.700 -0.008 0.000 0.756 22 E HN 0.593 nan 8.360 nan 0.000 0.449 23 K N 0.907 121.315 120.400 0.014 0.000 2.097 23 K HA -0.203 4.117 4.320 0.000 0.000 0.206 23 K C 2.193 178.803 176.600 0.016 0.000 1.049 23 K CA 1.558 57.869 56.287 0.040 0.000 0.933 23 K CB -0.122 32.414 32.500 0.060 0.000 0.717 23 K HN 0.092 nan 8.250 nan 0.000 0.442 24 E N 1.969 122.170 120.200 0.002 0.000 2.038 24 E HA -0.213 4.137 4.350 0.000 0.000 0.195 24 E C 1.771 178.367 176.600 -0.006 0.000 1.000 24 E CA 1.602 57.997 56.400 -0.008 0.000 0.803 24 E CB -0.634 29.061 29.700 -0.009 0.000 0.750 24 E HN 0.308 nan 8.360 nan 0.000 0.448 25 I N 0.895 121.465 120.570 -0.000 0.000 2.091 25 I HA -0.318 3.852 4.170 0.000 0.000 0.239 25 I C 2.575 178.697 176.117 0.007 0.000 1.061 25 I CA 1.593 62.896 61.300 0.005 0.000 1.317 25 I CB -0.694 37.310 38.000 0.007 0.000 1.031 25 I HN 0.158 nan 8.210 nan 0.000 0.401 26 I N 0.264 120.840 120.570 0.011 0.000 2.280 26 I HA -0.435 3.735 4.170 0.000 0.000 0.226 26 I C 2.845 178.959 176.117 -0.005 0.000 0.970 26 I CA 1.661 62.969 61.300 0.014 0.000 1.279 26 I CB -0.795 37.229 38.000 0.041 0.000 0.984 26 I HN 0.380 nan 8.210 nan 0.000 0.382 27 Q N 0.347 120.129 119.800 -0.030 0.000 2.103 27 Q HA -0.284 4.056 4.340 0.000 0.000 0.213 27 Q C 2.205 178.185 176.000 -0.034 0.000 1.008 27 Q CA 1.964 57.726 55.803 -0.068 0.000 0.879 27 Q CB -0.643 28.043 28.738 -0.088 0.000 0.946 27 Q HN 0.442 nan 8.270 nan 0.000 0.413 28 R N -0.198 120.292 120.500 -0.017 0.000 2.143 28 R HA -0.266 4.074 4.340 0.000 0.000 0.239 28 R C 2.252 178.567 176.300 0.024 0.000 1.126 28 R CA 1.991 58.090 56.100 -0.001 0.000 0.927 28 R CB -0.706 29.596 30.300 0.004 0.000 0.860 28 R HN 0.367 nan 8.270 nan 0.000 0.433 29 A N 0.910 123.757 122.820 0.044 0.000 1.859 29 A HA -0.264 4.056 4.320 0.000 0.000 0.218 29 A C 2.066 179.731 177.584 0.135 0.000 1.242 29 A CA 2.061 54.164 52.037 0.110 0.000 0.661 29 A CB -1.027 18.018 19.000 0.075 0.000 0.842 29 A HN 0.226 nan 8.150 nan 0.000 0.455 30 L N -0.501 120.744 121.223 0.035 0.000 2.026 30 L HA -0.337 4.003 4.340 0.000 0.000 0.231 30 L C 2.442 179.350 176.870 0.063 0.000 1.095 30 L CA 2.657 57.499 54.840 0.003 0.000 0.810 30 L CB -1.261 40.769 42.059 -0.049 0.000 0.909 30 L HN 0.590 nan 8.230 nan 0.000 0.444 31 E N -0.239 119.977 120.200 0.027 0.000 2.007 31 E HA -0.291 4.059 4.350 0.000 0.000 0.203 31 E C 1.940 178.572 176.600 0.053 0.000 1.020 31 E CA 1.816 58.229 56.400 0.021 0.000 0.845 31 E CB -0.285 29.413 29.700 -0.004 0.000 0.779 31 E HN 0.607 nan 8.360 nan 0.000 0.466 32 N N -0.799 117.930 118.700 0.048 0.000 2.165 32 N HA -0.305 4.435 4.740 0.000 0.000 0.200 32 N C 1.806 177.299 175.510 -0.028 0.000 0.991 32 N CA 2.007 55.061 53.050 0.007 0.000 0.904 32 N CB -0.454 38.046 38.487 0.021 0.000 1.068 32 N HN 0.198 nan 8.380 nan 0.000 0.530 33 Y N -0.368 119.910 120.300 -0.037 0.000 2.060 33 Y HA -0.066 4.484 4.550 0.000 0.000 0.276 33 Y C 1.967 177.844 175.900 -0.038 0.000 1.127 33 Y CA 1.767 59.843 58.100 -0.040 0.000 1.104 33 Y CB -0.261 38.167 38.460 -0.054 0.000 0.983 33 Y HN 0.253 nan 8.280 nan 0.000 0.483 34 G N -1.579 107.298 108.800 0.128 0.000 3.181 34 G HA2 0.332 4.292 3.960 0.000 0.000 0.230 34 G HA3 0.332 4.292 3.960 0.000 0.000 0.230 34 G C -1.125 173.795 174.900 0.034 0.000 2.154 34 G CA -0.337 44.795 45.100 0.054 0.000 1.020 34 G HN 0.489 nan 8.290 nan 0.000 0.494 35 A N 0.560 123.392 122.820 0.020 0.000 2.330 35 A HA 0.890 5.210 4.320 0.000 0.000 0.327 35 A C 0.159 177.730 177.584 -0.022 0.000 1.155 35 A CA -0.693 51.334 52.037 -0.016 0.000 0.803 35 A CB 1.084 20.056 19.000 -0.048 0.000 1.208 35 A HN 0.292 nan 8.150 nan 0.000 0.477 36 R N 2.351 122.839 120.500 -0.020 0.000 2.287 36 R HA 0.400 4.740 4.340 0.000 0.000 0.316 36 R C -0.495 175.784 176.300 -0.035 0.000 1.050 36 R CA -0.392 55.695 56.100 -0.022 0.000 0.983 36 R CB 0.783 31.081 30.300 -0.003 0.000 1.140 36 R HN 0.701 nan 8.270 nan 0.000 0.528 37 V N 1.551 121.426 119.914 -0.065 0.000 2.953 37 V HA -0.124 3.996 4.120 0.000 0.000 0.304 37 V C 1.021 177.084 176.094 -0.052 0.000 1.138 37 V CA 0.624 62.869 62.300 -0.092 0.000 1.266 37 V CB 0.546 32.277 31.823 -0.153 0.000 0.923 37 V HN 0.831 nan 8.190 nan 0.000 0.505 38 E N 1.612 121.786 120.200 -0.043 0.000 2.564 38 E HA 0.201 4.551 4.350 0.000 0.000 0.203 38 E C -0.269 176.349 176.600 0.029 0.000 0.867 38 E CA -0.019 56.382 56.400 0.003 0.000 1.250 38 E CB 0.692 30.410 29.700 0.029 0.000 1.215 38 E HN 0.828 nan 8.360 nan 0.000 0.566 39 K N 1.393 121.799 120.400 0.010 0.000 2.619 39 K HA 0.351 4.671 4.320 0.000 0.000 0.251 39 K C -1.094 175.543 176.600 0.061 0.000 0.987 39 K CA -0.435 55.918 56.287 0.111 0.000 0.844 39 K CB 2.656 35.343 32.500 0.312 0.000 1.237 39 K HN -0.048 nan 8.250 nan 0.000 0.447 40 V N 3.264 123.296 119.914 0.197 0.000 2.328 40 V HA 0.203 4.323 4.120 0.000 0.000 0.278 40 V C 0.287 176.646 176.094 0.443 0.000 1.021 40 V CA 0.110 62.647 62.300 0.395 0.000 0.838 40 V CB 0.865 32.795 31.823 0.180 0.000 0.999 40 V HN 0.857 nan 8.190 nan 0.000 0.447 41 E N 3.854 124.413 120.200 0.599 0.000 3.227 41 E HA 0.350 4.700 4.350 0.000 0.000 0.455 41 E C -0.161 176.599 176.600 0.267 0.000 0.292 41 E CA 0.198 56.841 56.400 0.405 0.000 2.635 41 E CB 0.234 30.152 29.700 0.364 0.000 2.232 41 E HN 0.849 nan 8.360 nan 0.000 0.443 42 E N -0.215 120.081 120.200 0.160 0.000 2.538 42 E HA -0.071 4.279 4.350 0.000 0.000 0.357 42 E C -0.127 176.429 176.600 -0.072 0.000 1.013 42 E CA -0.175 56.253 56.400 0.047 0.000 1.123 42 E CB -1.120 28.659 29.700 0.131 0.000 1.210 42 E HN 0.299 nan 8.360 nan 0.000 0.441 43 L N 0.562 121.725 121.223 -0.101 0.000 2.740 43 L HA -0.100 4.240 4.340 0.000 0.000 0.242 43 L C 1.763 178.501 176.870 -0.220 0.000 1.175 43 L CA 1.649 56.401 54.840 -0.146 0.000 0.859 43 L CB -1.360 40.592 42.059 -0.179 0.000 0.992 43 L HN 0.735 nan 8.230 nan 0.000 0.454 44 G N 0.665 109.240 108.800 -0.376 0.000 3.181 44 G HA2 -0.353 3.607 3.960 0.000 0.000 0.322 44 G HA3 -0.353 3.607 3.960 0.000 0.000 0.322 44 G C 0.043 174.600 174.900 -0.572 0.000 1.246 44 G CA 0.408 45.123 45.100 -0.641 0.000 0.989 44 G HN 0.246 nan 8.290 nan 0.000 0.607 45 L N -0.109 121.030 121.223 -0.141 0.000 2.393 45 L HA 0.902 5.242 4.340 0.000 0.000 0.260 45 L C 0.261 177.088 176.870 -0.071 0.000 1.002 45 L CA -0.915 53.937 54.840 0.020 0.000 0.818 45 L CB 2.451 44.618 42.059 0.180 0.000 1.369 45 L HN 0.649 nan 8.230 nan 0.000 0.412 46 R N 0.436 120.901 120.500 -0.059 0.000 2.692 46 R HA 0.430 4.770 4.340 0.000 0.000 0.269 46 R C -1.303 174.967 176.300 -0.050 0.000 1.030 46 R CA -1.160 54.861 56.100 -0.132 0.000 0.882 46 R CB 2.261 32.358 30.300 -0.339 0.000 1.250 46 R HN 0.457 nan 8.270 nan 0.000 0.465 47 R N 2.503 122.966 120.500 -0.062 0.000 2.288 47 R HA 0.215 4.555 4.340 0.000 0.000 0.330 47 R C -0.093 176.168 176.300 -0.065 0.000 1.069 47 R CA -0.097 55.983 56.100 -0.033 0.000 0.941 47 R CB -0.088 30.192 30.300 -0.032 0.000 0.998 47 R HN 0.378 nan 8.270 nan 0.000 0.452 48 L N 1.428 122.629 121.223 -0.037 0.000 2.452 48 L HA 0.144 4.484 4.340 0.000 0.000 0.267 48 L C 1.615 178.396 176.870 -0.149 0.000 1.188 48 L CA -0.196 54.586 54.840 -0.096 0.000 0.821 48 L CB 0.399 42.408 42.059 -0.083 0.000 1.102 48 L HN 0.570 nan 8.230 nan 0.000 0.470 49 A N 2.077 124.762 122.820 -0.225 0.000 2.239 49 A HA 0.042 4.362 4.320 0.000 0.000 0.209 49 A C 0.146 177.748 177.584 0.031 0.000 1.171 49 A CA 0.620 52.604 52.037 -0.089 0.000 0.768 49 A CB -0.730 18.252 19.000 -0.029 0.000 0.790 49 A HN 0.700 nan 8.150 nan 0.000 0.478 50 Y N -3.244 117.081 120.300 0.042 0.000 2.399 50 Y HA 0.553 5.103 4.550 0.000 0.000 0.327 50 Y C -3.035 172.888 175.900 0.039 0.000 1.111 50 Y CA -3.240 54.881 58.100 0.034 0.000 1.047 50 Y CB 0.258 38.735 38.460 0.028 0.000 1.259 50 Y HN -0.058 nan 8.280 nan 0.000 0.434 51 P HA 0.001 nan 4.420 nan 0.000 0.261 51 P C -0.468 176.939 177.300 0.179 0.000 1.158 51 P CA 0.889 64.068 63.100 0.131 0.000 0.758 51 P CB 1.254 33.015 31.700 0.101 0.000 0.763 52 I N 1.429 122.066 120.570 0.112 0.000 2.692 52 I HA 0.324 4.494 4.170 0.000 0.000 0.293 52 I C 0.260 176.411 176.117 0.057 0.000 1.200 52 I CA -0.863 60.503 61.300 0.109 0.000 1.036 52 I CB 2.141 40.202 38.000 0.101 0.000 1.258 52 I HN 0.524 nan 8.210 nan 0.000 0.421 53 A N 4.879 127.727 122.820 0.047 0.000 2.925 53 A HA -0.244 4.076 4.320 0.000 0.000 0.265 53 A C 1.066 178.669 177.584 0.032 0.000 1.419 53 A CA 1.310 53.363 52.037 0.028 0.000 0.807 53 A CB -1.605 17.404 19.000 0.016 0.000 1.043 53 A HN 0.910 nan 8.150 nan 0.000 0.600 54 K N -1.349 119.076 120.400 0.041 0.000 3.281 54 K HA -0.200 4.120 4.320 0.000 0.000 0.308 54 K C -0.501 176.123 176.600 0.040 0.000 1.218 54 K CA 1.802 58.113 56.287 0.039 0.000 0.923 54 K CB -1.322 31.195 32.500 0.028 0.000 1.222 54 K HN 0.881 nan 8.250 nan 0.000 0.440 55 D N 0.327 120.752 120.400 0.042 0.000 2.280 55 D HA 0.112 4.752 4.640 0.000 0.000 0.243 55 D C -1.499 174.829 176.300 0.047 0.000 1.129 55 D CA -1.683 52.342 54.000 0.042 0.000 0.848 55 D CB 1.152 41.977 40.800 0.042 0.000 1.107 55 D HN 0.010 nan 8.370 nan 0.000 0.471 56 P HA -0.046 nan 4.420 nan 0.000 0.245 56 P C -0.438 176.886 177.300 0.040 0.000 1.212 56 P CA 0.533 63.656 63.100 0.038 0.000 0.774 56 P CB 0.596 32.315 31.700 0.032 0.000 0.999 57 Q N -1.095 118.740 119.800 0.058 0.000 2.462 57 Q HA 0.773 5.113 4.340 0.000 0.000 0.285 57 Q C -0.332 175.748 176.000 0.134 0.000 1.035 57 Q CA -0.935 54.920 55.803 0.088 0.000 0.799 57 Q CB 1.176 29.956 28.738 0.070 0.000 1.452 57 Q HN -0.040 nan 8.270 nan 0.000 0.404 58 G N -0.589 108.350 108.800 0.233 0.000 2.687 58 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 58 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 58 G C -2.133 173.013 174.900 0.409 0.000 1.420 58 G CA -0.736 44.522 45.100 0.262 0.000 0.796 58 G HN 0.396 nan 8.290 nan 0.000 0.485 59 Y N 0.642 121.053 120.300 0.184 0.000 2.369 59 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 59 Y C -1.020 175.015 175.900 0.226 0.000 0.961 59 Y CA -1.078 57.151 58.100 0.215 0.000 1.186 59 Y CB 0.715 39.235 38.460 0.101 0.000 1.139 59 Y HN 0.238 nan 8.280 nan 0.000 0.494 60 F N 6.354 126.162 119.950 -0.236 0.000 2.415 60 F HA 0.518 5.045 4.527 0.000 0.000 0.348 60 F C -0.644 175.046 175.800 -0.183 0.000 1.119 60 F CA -1.020 56.889 58.000 -0.150 0.000 1.069 60 F CB 0.827 39.749 39.000 -0.130 0.000 1.124 60 F HN 0.242 nan 8.300 nan 0.000 0.472 61 L N 2.855 124.099 121.223 0.036 0.000 2.365 61 L HA 0.502 4.842 4.340 0.000 0.000 0.273 61 L C -1.375 175.324 176.870 -0.285 0.000 1.000 61 L CA -0.788 53.992 54.840 -0.099 0.000 0.819 61 L CB 2.236 44.282 42.059 -0.022 0.000 1.284 61 L HN 0.745 nan 8.230 nan 0.000 0.418 62 W N 3.805 124.736 121.300 -0.616 0.000 2.781 62 W HA 0.592 5.252 4.660 0.000 0.000 0.333 62 W C -1.999 174.094 176.519 -0.709 0.000 1.047 62 W CA -0.566 56.444 57.345 -0.558 0.000 1.236 62 W CB 1.149 30.482 29.460 -0.212 0.000 1.394 62 W HN 0.209 nan 8.180 nan 0.000 0.466 63 Y N 4.319 123.888 120.300 -1.219 0.000 2.346 63 Y HA 0.245 4.795 4.550 0.000 0.000 0.332 63 Y C 0.056 175.182 175.900 -1.290 0.000 0.985 63 Y CA -1.571 55.807 58.100 -1.203 0.000 1.112 63 Y CB 1.614 39.764 38.460 -0.517 0.000 1.170 63 Y HN 0.513 nan 8.280 nan 0.000 0.447 64 Q N 4.004 123.067 119.800 -1.228 0.000 2.296 64 Q HA 0.610 4.950 4.340 0.000 0.000 0.263 64 Q C -1.183 174.708 176.000 -0.182 0.000 1.026 64 Q CA -0.348 55.241 55.803 -0.357 0.000 0.912 64 Q CB 0.539 29.355 28.738 0.131 0.000 1.198 64 Q HN 0.638 nan 8.270 nan 0.000 0.407 65 V N 0.723 120.590 119.914 -0.078 0.000 3.204 65 V HA 0.609 4.729 4.120 0.000 0.000 0.298 65 V C -1.108 175.005 176.094 0.031 0.000 1.328 65 V CA -1.010 61.268 62.300 -0.037 0.000 1.035 65 V CB 1.645 33.423 31.823 -0.076 0.000 1.095 65 V HN 0.981 nan 8.190 nan 0.000 0.442 66 E N 3.209 123.433 120.200 0.039 0.000 2.412 66 E HA 0.964 5.314 4.350 0.000 0.000 0.255 66 E C -0.519 176.101 176.600 0.032 0.000 0.933 66 E CA -1.099 55.364 56.400 0.105 0.000 0.823 66 E CB 2.646 32.423 29.700 0.128 0.000 1.352 66 E HN 1.234 nan 8.360 nan 0.000 0.406 67 M N -4.518 115.132 119.600 0.084 0.000 3.444 67 M HA 0.318 4.798 4.480 0.000 0.000 0.311 67 M C -2.955 173.410 176.300 0.108 0.000 1.139 67 M CA -1.479 53.846 55.300 0.042 0.000 0.881 67 M CB 0.983 33.551 32.600 -0.053 0.000 1.791 67 M HN 0.069 nan 8.290 nan 0.000 0.548 68 P HA 0.214 nan 4.420 nan 0.000 0.256 68 P C -0.672 176.702 177.300 0.124 0.000 1.688 68 P CA 0.369 63.525 63.100 0.094 0.000 1.162 68 P CB -0.080 31.658 31.700 0.064 0.000 1.870 69 E N 1.946 122.258 120.200 0.188 0.000 3.449 69 E HA -0.422 3.928 4.350 0.000 0.000 0.438 69 E C 1.586 178.298 176.600 0.186 0.000 1.418 69 E CA 2.176 58.711 56.400 0.225 0.000 1.256 69 E CB -1.493 28.281 29.700 0.123 0.000 1.209 69 E HN 0.538 nan 8.360 nan 0.000 0.378 70 D N 1.687 122.158 120.400 0.119 0.000 2.242 70 D HA -0.300 4.340 4.640 0.000 0.000 0.190 70 D C 1.561 177.917 176.300 0.094 0.000 1.012 70 D CA 2.398 56.454 54.000 0.094 0.000 0.875 70 D CB -0.539 40.301 40.800 0.067 0.000 0.922 70 D HN 0.377 nan 8.370 nan 0.000 0.448 71 R N 0.606 121.165 120.500 0.098 0.000 2.377 71 R HA 0.008 4.348 4.340 0.000 0.000 0.207 71 R C 2.431 178.785 176.300 0.090 0.000 1.075 71 R CA 0.495 56.673 56.100 0.129 0.000 1.035 71 R CB -0.474 29.925 30.300 0.166 0.000 0.857 71 R HN 0.261 nan 8.270 nan 0.000 0.475 72 V N 2.147 122.071 119.914 0.017 0.000 2.217 72 V HA -0.387 3.733 4.120 0.000 0.000 0.248 72 V C 1.960 178.002 176.094 -0.086 0.000 1.050 72 V CA 2.143 64.382 62.300 -0.101 0.000 1.007 72 V CB -0.761 31.071 31.823 0.014 0.000 0.639 72 V HN 0.322 nan 8.190 nan 0.000 0.452 73 N N 0.405 119.102 118.700 -0.006 0.000 2.055 73 N HA -0.281 4.459 4.740 0.000 0.000 0.200 73 N C 1.558 177.055 175.510 -0.023 0.000 1.037 73 N CA 2.368 55.415 53.050 -0.005 0.000 0.881 73 N CB -0.958 37.546 38.487 0.028 0.000 1.075 73 N HN 0.617 nan 8.380 nan 0.000 0.470 74 D N 0.670 121.099 120.400 0.048 0.000 2.204 74 D HA -0.175 4.465 4.640 0.000 0.000 0.189 74 D C 1.952 178.258 176.300 0.011 0.000 1.006 74 D CA 0.908 54.989 54.000 0.136 0.000 0.855 74 D CB -0.351 40.626 40.800 0.295 0.000 0.946 74 D HN 0.132 nan 8.370 nan 0.000 0.448 75 L N 0.304 121.273 121.223 -0.424 0.000 2.083 75 L HA -0.142 4.198 4.340 0.000 0.000 0.209 75 L C 2.148 178.707 176.870 -0.517 0.000 1.083 75 L CA 1.828 55.887 54.840 -1.301 0.000 0.752 75 L CB -1.061 39.921 42.059 -1.794 0.000 0.899 75 L HN 0.078 nan 8.230 nan 0.000 0.433 76 A N 0.319 122.956 122.820 -0.306 0.000 1.915 76 A HA -0.309 4.011 4.320 0.000 0.000 0.220 76 A C 2.396 179.907 177.584 -0.122 0.000 1.198 76 A CA 2.246 54.178 52.037 -0.176 0.000 0.647 76 A CB -0.678 18.258 19.000 -0.107 0.000 0.825 76 A HN 0.485 nan 8.150 nan 0.000 0.456 77 R N -1.279 119.170 120.500 -0.085 0.000 2.066 77 R HA -0.155 4.185 4.340 0.000 0.000 0.232 77 R C 2.284 178.565 176.300 -0.031 0.000 1.131 77 R CA 1.462 57.540 56.100 -0.036 0.000 0.955 77 R CB -0.308 29.993 30.300 0.002 0.000 0.851 77 R HN 0.621 nan 8.270 nan 0.000 0.432 78 E N 0.907 121.088 120.200 -0.032 0.000 2.169 78 E HA -0.229 4.121 4.350 0.000 0.000 0.202 78 E C 1.592 178.180 176.600 -0.021 0.000 1.016 78 E CA 1.665 58.077 56.400 0.020 0.000 0.817 78 E CB -0.230 29.517 29.700 0.079 0.000 0.736 78 E HN 0.336 nan 8.360 nan 0.000 0.462 79 L N -0.851 120.327 121.223 -0.075 0.000 1.995 79 L HA 0.008 4.348 4.340 0.000 0.000 0.206 79 L C 2.533 179.382 176.870 -0.036 0.000 1.098 79 L CA 1.240 56.045 54.840 -0.058 0.000 0.762 79 L CB -0.956 41.052 42.059 -0.085 0.000 0.900 79 L HN -0.074 nan 8.230 nan 0.000 0.441 80 R N 0.604 121.078 120.500 -0.042 0.000 2.270 80 R HA -0.268 4.072 4.340 0.000 0.000 0.260 80 R C 1.949 178.238 176.300 -0.018 0.000 1.127 80 R CA 2.039 58.121 56.100 -0.030 0.000 0.969 80 R CB -1.347 28.937 30.300 -0.026 0.000 0.918 80 R HN 0.305 nan 8.270 nan 0.000 0.455 81 I N 0.689 121.251 120.570 -0.013 0.000 4.791 81 I HA -0.416 3.754 4.170 0.000 0.000 0.060 81 I C 0.947 177.062 176.117 -0.004 0.000 0.646 81 I CA 1.302 62.600 61.300 -0.003 0.000 0.553 81 I CB -0.408 37.594 38.000 0.005 0.000 0.510 81 I HN 0.297 nan 8.210 nan 0.000 0.219 82 R N 2.393 122.892 120.500 -0.002 0.000 4.686 82 R HA -0.169 4.171 4.340 0.000 0.000 0.178 82 R C 0.742 177.039 176.300 -0.006 0.000 0.508 82 R CA 0.919 57.018 56.100 -0.003 0.000 0.931 82 R CB -1.740 28.559 30.300 -0.001 0.000 0.930 82 R HN 0.628 nan 8.270 nan 0.000 0.305 83 D N 1.261 121.659 120.400 -0.005 0.000 2.034 83 D HA -0.415 4.225 4.640 0.000 0.000 0.605 83 D C 0.980 177.275 176.300 -0.009 0.000 0.732 83 D CA 2.126 56.123 54.000 -0.006 0.000 1.697 83 D CB -0.659 40.139 40.800 -0.004 0.000 0.219 83 D HN 0.319 nan 8.370 nan 0.000 0.339 84 N N 0.535 119.230 118.700 -0.008 0.000 2.228 84 N HA -0.158 4.582 4.740 0.000 0.000 0.199 84 N C 0.548 176.050 175.510 -0.015 0.000 0.985 84 N CA 1.351 54.396 53.050 -0.009 0.000 0.909 84 N CB -0.658 37.825 38.487 -0.008 0.000 1.020 84 N HN 0.434 nan 8.380 nan 0.000 0.472 85 V N 3.957 123.861 119.914 -0.016 0.000 2.359 85 V HA -0.111 4.009 4.120 0.000 0.000 0.228 85 V C 1.627 177.699 176.094 -0.037 0.000 1.331 85 V CA 0.197 62.482 62.300 -0.025 0.000 1.419 85 V CB -0.705 31.104 31.823 -0.024 0.000 1.427 85 V HN 0.218 nan 8.190 nan 0.000 0.488 86 R N 1.567 122.038 120.500 -0.048 0.000 2.113 86 R HA -0.076 4.264 4.340 0.000 0.000 0.244 86 R C 0.784 177.042 176.300 -0.071 0.000 1.142 86 R CA 1.272 57.337 56.100 -0.059 0.000 0.953 86 R CB -0.154 30.094 30.300 -0.087 0.000 0.860 86 R HN 0.433 nan 8.270 nan 0.000 0.438 87 R N -0.371 120.066 120.500 -0.104 0.000 2.698 87 R HA 0.440 4.780 4.340 0.000 0.000 0.275 87 R C -1.295 174.955 176.300 -0.083 0.000 1.001 87 R CA -0.858 55.186 56.100 -0.094 0.000 0.896 87 R CB 2.538 32.757 30.300 -0.134 0.000 1.218 87 R HN -0.127 nan 8.270 nan 0.000 0.462 88 V N 3.795 123.676 119.914 -0.055 0.000 2.419 88 V HA 0.424 4.544 4.120 0.000 0.000 0.287 88 V C -0.809 175.267 176.094 -0.031 0.000 1.017 88 V CA -0.667 61.603 62.300 -0.050 0.000 0.844 88 V CB 1.511 33.305 31.823 -0.049 0.000 1.011 88 V HN 0.706 nan 8.190 nan 0.000 0.429 89 M N 7.132 126.718 119.600 -0.024 0.000 2.263 89 M HA 0.788 5.268 4.480 0.000 0.000 0.295 89 M C -1.975 174.334 176.300 0.015 0.000 1.028 89 M CA -0.314 54.990 55.300 0.006 0.000 0.921 89 M CB 1.895 34.511 32.600 0.026 0.000 1.601 89 M HN 0.286 nan 8.290 nan 0.000 0.440 90 V N 5.390 125.325 119.914 0.034 0.000 2.735 90 V HA 0.922 5.042 4.120 0.000 0.000 0.310 90 V C -1.436 174.737 176.094 0.131 0.000 1.061 90 V CA -0.464 61.873 62.300 0.063 0.000 0.913 90 V CB 2.416 34.257 31.823 0.030 0.000 1.005 90 V HN 0.783 nan 8.190 nan 0.000 0.428 91 V N 5.646 125.672 119.914 0.187 0.000 2.777 91 V HA 0.397 4.517 4.120 0.000 0.000 0.306 91 V C -0.130 176.070 176.094 0.177 0.000 1.112 91 V CA -1.276 61.125 62.300 0.168 0.000 0.917 91 V CB 2.238 34.130 31.823 0.116 0.000 1.018 91 V HN 0.868 nan 8.190 nan 0.000 0.426 92 K N 1.750 122.172 120.400 0.037 0.000 2.591 92 K HA 0.061 4.381 4.320 0.000 0.000 0.280 92 K C 0.227 176.814 176.600 -0.021 0.000 0.964 92 K CA 0.298 56.482 56.287 -0.171 0.000 1.014 92 K CB 0.219 32.599 32.500 -0.200 0.000 0.877 92 K HN 0.697 nan 8.250 nan 0.000 0.502 93 S N 3.557 119.246 115.700 -0.019 0.000 3.489 93 S HA 0.085 4.555 4.470 0.000 0.000 0.227 93 S C -0.695 173.926 174.600 0.036 0.000 1.360 93 S CA -0.772 57.465 58.200 0.061 0.000 0.934 93 S CB 0.320 63.592 63.200 0.119 0.000 1.410 93 S HN 0.357 nan 8.310 nan 0.000 0.483 94 Q N 1.878 121.693 119.800 0.025 0.000 2.261 94 Q HA 0.354 4.694 4.340 0.000 0.000 0.252 94 Q C 0.762 176.787 176.000 0.042 0.000 0.915 94 Q CA -0.546 55.270 55.803 0.021 0.000 0.915 94 Q CB 0.672 29.414 28.738 0.007 0.000 1.204 94 Q HN 0.420 nan 8.270 nan 0.000 0.421 95 E N 2.625 122.853 120.200 0.047 0.000 2.306 95 E HA 0.189 4.539 4.350 0.000 0.000 0.277 95 E C -1.396 175.239 176.600 0.058 0.000 0.826 95 E CA 0.168 56.600 56.400 0.053 0.000 1.583 95 E CB -1.461 28.269 29.700 0.050 0.000 1.089 95 E HN 0.621 nan 8.360 nan 0.000 0.580 96 P HA 0.493 nan 4.420 nan 0.000 0.303 96 P C -1.761 175.651 177.300 0.186 0.000 1.183 96 P CA -0.823 62.337 63.100 0.101 0.000 1.078 96 P CB 1.780 33.517 31.700 0.062 0.000 1.483 97 F N 0.575 120.520 119.950 -0.009 0.000 2.915 97 F HA 0.393 4.920 4.527 0.000 0.000 0.350 97 F C -1.465 174.329 175.800 -0.010 0.000 1.248 97 F CA -0.812 57.183 58.000 -0.008 0.000 1.084 97 F CB 0.946 39.942 39.000 -0.006 0.000 1.391 97 F HN 0.129 nan 8.300 nan 0.000 0.548 98 L N 6.822 127.825 121.223 -0.367 0.000 2.404 98 L HA 0.611 4.951 4.340 0.000 0.000 0.277 98 L C 0.170 176.762 176.870 -0.464 0.000 1.184 98 L CA -0.080 54.573 54.840 -0.312 0.000 1.013 98 L CB -0.181 41.764 42.059 -0.189 0.000 1.318 98 L HN 0.829 nan 8.230 nan 0.000 0.435 99 A N 3.783 126.396 122.820 -0.345 0.000 2.257 99 A HA 0.219 4.539 4.320 0.000 0.000 0.289 99 A C 0.528 178.049 177.584 -0.104 0.000 1.095 99 A CA -0.450 51.454 52.037 -0.221 0.000 0.836 99 A CB 0.277 19.329 19.000 0.087 0.000 1.111 99 A HN 0.827 nan 8.150 nan 0.000 0.497 100 N N -1.333 117.330 118.700 -0.062 0.000 2.537 100 N HA -0.131 4.609 4.740 0.000 0.000 0.286 100 N C -0.201 175.270 175.510 -0.064 0.000 1.245 100 N CA 0.681 53.707 53.050 -0.041 0.000 0.704 100 N CB -0.786 37.689 38.487 -0.020 0.000 0.910 100 N HN 1.177 nan 8.380 nan 0.000 0.542 101 A N 0.000 122.775 122.820 -0.076 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 101 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486