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 1xnr_1_F 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 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 R N 0.125 120.512 120.500 -0.188 0.000 2.855 2 R HA 0.701 5.041 4.340 0.000 0.000 0.266 2 R C -1.228 174.712 176.300 -0.600 0.000 1.034 2 R CA -1.219 54.640 56.100 -0.402 0.000 0.944 2 R CB 2.071 32.065 30.300 -0.510 0.000 1.219 2 R HN 0.567 nan 8.270 nan 0.000 0.474 3 R N 1.452 121.667 120.500 -0.475 0.000 2.216 3 R HA 0.232 4.572 4.340 0.000 0.000 0.332 3 R C -1.088 174.979 176.300 -0.388 0.000 1.056 3 R CA 0.040 55.944 56.100 -0.327 0.000 0.901 3 R CB 0.354 30.563 30.300 -0.151 0.000 1.039 3 R HN 0.421 nan 8.270 nan 0.000 0.456 4 Y N 0.979 121.259 120.300 -0.034 0.000 2.331 4 Y HA 0.203 4.753 4.550 0.000 0.000 0.334 4 Y C 0.084 175.926 175.900 -0.096 0.000 0.960 4 Y CA -1.104 56.967 58.100 -0.048 0.000 1.130 4 Y CB 1.558 39.986 38.460 -0.053 0.000 1.164 4 Y HN 0.431 nan 8.280 nan 0.000 0.458 5 E N 2.763 122.997 120.200 0.056 0.000 2.180 5 E HA 0.342 4.692 4.350 0.000 0.000 0.283 5 E C -0.813 175.704 176.600 -0.138 0.000 1.061 5 E CA -0.417 55.905 56.400 -0.130 0.000 0.861 5 E CB 1.048 30.767 29.700 0.032 0.000 1.056 5 E HN 0.304 nan 8.360 nan 0.000 0.407 6 V N 4.382 124.138 119.914 -0.262 0.000 2.567 6 V HA 0.214 4.334 4.120 0.000 0.000 0.289 6 V C 0.176 176.163 176.094 -0.179 0.000 1.049 6 V CA -0.671 61.503 62.300 -0.210 0.000 0.969 6 V CB 1.309 32.961 31.823 -0.284 0.000 0.995 6 V HN 0.667 nan 8.190 nan 0.000 0.471 7 N N 3.924 122.586 118.700 -0.064 0.000 2.258 7 N HA 0.682 5.422 4.740 0.000 0.000 0.299 7 N C -1.258 174.250 175.510 -0.002 0.000 1.047 7 N CA -0.386 52.711 53.050 0.078 0.000 0.814 7 N CB 2.855 41.449 38.487 0.178 0.000 1.413 7 N HN 0.483 nan 8.380 nan 0.000 0.478 8 I N 1.134 121.724 120.570 0.034 0.000 2.692 8 I HA 0.332 4.502 4.170 0.000 0.000 0.293 8 I C -0.974 175.077 176.117 -0.110 0.000 1.200 8 I CA -0.976 60.293 61.300 -0.051 0.000 1.036 8 I CB 2.626 40.572 38.000 -0.089 0.000 1.258 8 I HN 0.094 nan 8.210 nan 0.000 0.421 9 V N 5.661 125.440 119.914 -0.226 0.000 2.419 9 V HA 0.487 4.607 4.120 0.000 0.000 0.287 9 V C -0.558 175.392 176.094 -0.240 0.000 1.017 9 V CA -0.653 61.367 62.300 -0.466 0.000 0.844 9 V CB 0.951 32.323 31.823 -0.750 0.000 1.011 9 V HN 0.466 nan 8.190 nan 0.000 0.429 10 L N 0.827 121.978 121.223 -0.120 0.000 2.313 10 L HA 0.682 5.022 4.340 0.000 0.000 0.268 10 L C 0.390 177.254 176.870 -0.010 0.000 1.010 10 L CA -1.118 53.698 54.840 -0.041 0.000 0.814 10 L CB 0.590 42.656 42.059 0.012 0.000 1.304 10 L HN 0.409 nan 8.230 nan 0.000 0.441 11 N N 2.564 121.253 118.700 -0.018 0.000 2.132 11 N HA -0.071 4.669 4.740 0.000 0.000 0.280 11 N C -1.575 173.940 175.510 0.008 0.000 1.318 11 N CA -0.391 52.652 53.050 -0.012 0.000 0.822 11 N CB 0.768 39.243 38.487 -0.019 0.000 1.058 11 N HN 0.587 nan 8.380 nan 0.000 0.489 12 P HA -0.030 nan 4.420 nan 0.000 0.229 12 P C -0.428 176.878 177.300 0.009 0.000 1.160 12 P CA 0.722 63.860 63.100 0.063 0.000 0.777 12 P CB 0.309 32.059 31.700 0.084 0.000 0.814 13 N N 0.793 119.487 118.700 -0.009 0.000 2.994 13 N HA 0.204 4.944 4.740 0.000 0.000 0.306 13 N C -0.158 175.328 175.510 -0.040 0.000 1.348 13 N CA 0.050 53.089 53.050 -0.019 0.000 1.109 13 N CB 0.210 38.692 38.487 -0.009 0.000 1.415 13 N HN 0.281 nan 8.380 nan 0.000 0.529 14 L N 0.952 122.131 121.223 -0.074 0.000 2.317 14 L HA 0.290 4.630 4.340 0.000 0.000 0.281 14 L C 0.051 176.866 176.870 -0.091 0.000 1.024 14 L CA -1.121 53.667 54.840 -0.087 0.000 0.810 14 L CB 1.454 43.438 42.059 -0.123 0.000 1.240 14 L HN 0.202 nan 8.230 nan 0.000 0.427 15 D N 0.857 121.218 120.400 -0.064 0.000 2.313 15 D HA 0.046 4.686 4.640 0.000 0.000 0.247 15 D C 0.690 176.951 176.300 -0.064 0.000 1.094 15 D CA -0.571 53.397 54.000 -0.054 0.000 0.925 15 D CB 0.925 41.704 40.800 -0.034 0.000 1.188 15 D HN 0.362 nan 8.370 nan 0.000 0.430 16 Q N 1.292 121.058 119.800 -0.056 0.000 2.173 16 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 16 Q C 1.567 177.543 176.000 -0.040 0.000 0.989 16 Q CA 2.126 57.897 55.803 -0.053 0.000 0.872 16 Q CB -0.398 28.320 28.738 -0.033 0.000 0.909 16 Q HN 0.588 nan 8.270 nan 0.000 0.420 17 S N 0.099 115.781 115.700 -0.031 0.000 2.363 17 S HA -0.240 4.230 4.470 0.000 0.000 0.218 17 S C 1.820 176.404 174.600 -0.025 0.000 1.035 17 S CA 1.490 59.677 58.200 -0.022 0.000 1.043 17 S CB -0.523 62.666 63.200 -0.018 0.000 0.986 17 S HN 0.507 nan 8.310 nan 0.000 0.423 18 Q N 0.745 120.527 119.800 -0.030 0.000 2.133 18 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 18 Q C 2.277 178.255 176.000 -0.037 0.000 0.991 18 Q CA 1.529 57.314 55.803 -0.030 0.000 0.867 18 Q CB -0.509 28.209 28.738 -0.034 0.000 0.911 18 Q HN 0.514 nan 8.270 nan 0.000 0.417 19 L N 0.285 121.473 121.223 -0.058 0.000 1.948 19 L HA -0.206 4.134 4.340 0.000 0.000 0.212 19 L C 2.343 179.194 176.870 -0.031 0.000 1.074 19 L CA 1.741 56.537 54.840 -0.073 0.000 0.753 19 L CB -0.571 41.404 42.059 -0.140 0.000 0.888 19 L HN 0.217 nan 8.230 nan 0.000 0.432 20 A N -0.192 122.615 122.820 -0.022 0.000 1.997 20 A HA -0.290 4.030 4.320 0.000 0.000 0.221 20 A C 2.197 179.787 177.584 0.011 0.000 1.172 20 A CA 2.162 54.200 52.037 0.003 0.000 0.645 20 A CB -1.099 17.902 19.000 0.001 0.000 0.813 20 A HN 0.608 nan 8.150 nan 0.000 0.454 21 L N -0.236 120.988 121.223 0.001 0.000 2.012 21 L HA -0.172 4.168 4.340 0.000 0.000 0.210 21 L C 2.174 179.052 176.870 0.012 0.000 1.073 21 L CA 2.552 57.395 54.840 0.005 0.000 0.748 21 L CB -0.624 41.433 42.059 -0.003 0.000 0.891 21 L HN 0.373 nan 8.230 nan 0.000 0.431 22 E N 0.360 120.566 120.200 0.011 0.000 2.047 22 E HA -0.209 4.141 4.350 0.000 0.000 0.191 22 E C 2.151 178.777 176.600 0.043 0.000 0.987 22 E CA 1.432 57.844 56.400 0.020 0.000 0.799 22 E CB -0.322 29.387 29.700 0.014 0.000 0.752 22 E HN 0.606 nan 8.360 nan 0.000 0.449 23 K N 0.762 121.199 120.400 0.061 0.000 2.103 23 K HA -0.201 4.119 4.320 0.000 0.000 0.207 23 K C 2.146 178.799 176.600 0.088 0.000 1.048 23 K CA 1.344 57.693 56.287 0.103 0.000 0.930 23 K CB -0.089 32.478 32.500 0.111 0.000 0.716 23 K HN -0.011 nan 8.250 nan 0.000 0.444 24 E N 1.642 121.875 120.200 0.056 0.000 2.077 24 E HA -0.146 4.204 4.350 0.000 0.000 0.193 24 E C 1.708 178.334 176.600 0.043 0.000 0.989 24 E CA 1.227 57.654 56.400 0.045 0.000 0.800 24 E CB -0.156 29.561 29.700 0.027 0.000 0.746 24 E HN 0.289 nan 8.360 nan 0.000 0.452 25 I N 0.295 120.887 120.570 0.037 0.000 2.493 25 I HA -0.182 3.988 4.170 0.000 0.000 0.254 25 I C 2.111 178.251 176.117 0.039 0.000 1.160 25 I CA 0.649 61.967 61.300 0.030 0.000 1.445 25 I CB -0.242 37.770 38.000 0.020 0.000 1.086 25 I HN 0.163 nan 8.210 nan 0.000 0.433 26 I N 0.352 120.953 120.570 0.052 0.000 2.315 26 I HA -0.247 3.923 4.170 0.000 0.000 0.248 26 I C 2.582 178.748 176.117 0.082 0.000 1.117 26 I CA 1.021 62.350 61.300 0.048 0.000 1.404 26 I CB -0.327 37.712 38.000 0.066 0.000 1.071 26 I HN 0.311 nan 8.210 nan 0.000 0.419 27 Q N 0.434 120.295 119.800 0.102 0.000 2.020 27 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 27 Q C 2.238 178.275 176.000 0.061 0.000 0.974 27 Q CA 1.189 57.051 55.803 0.098 0.000 0.829 27 Q CB -0.571 28.218 28.738 0.084 0.000 0.894 27 Q HN 0.284 nan 8.270 nan 0.000 0.433 28 R N 0.955 121.480 120.500 0.041 0.000 2.134 28 R HA -0.204 4.136 4.340 0.000 0.000 0.248 28 R C 2.034 178.341 176.300 0.011 0.000 1.143 28 R CA 1.895 58.005 56.100 0.016 0.000 0.957 28 R CB -0.651 29.656 30.300 0.011 0.000 0.867 28 R HN 0.314 nan 8.270 nan 0.000 0.441 29 A N 0.019 122.866 122.820 0.045 0.000 1.823 29 A HA -0.078 4.242 4.320 0.000 0.000 0.214 29 A C 2.170 179.839 177.584 0.141 0.000 1.225 29 A CA 1.358 53.454 52.037 0.098 0.000 0.604 29 A CB -0.916 18.157 19.000 0.121 0.000 0.878 29 A HN 0.300 nan 8.150 nan 0.000 0.450 30 L N -0.349 120.947 121.223 0.122 0.000 2.054 30 L HA -0.348 3.992 4.340 0.000 0.000 0.220 30 L C 2.688 179.625 176.870 0.112 0.000 1.081 30 L CA 2.245 57.160 54.840 0.125 0.000 0.780 30 L CB -0.848 41.277 42.059 0.111 0.000 0.893 30 L HN 0.557 nan 8.230 nan 0.000 0.438 31 E N -0.306 119.934 120.200 0.067 0.000 2.047 31 E HA -0.246 4.104 4.350 0.000 0.000 0.191 31 E C 1.842 178.434 176.600 -0.014 0.000 0.987 31 E CA 1.379 57.797 56.400 0.031 0.000 0.799 31 E CB -0.255 29.453 29.700 0.015 0.000 0.752 31 E HN 0.427 nan 8.360 nan 0.000 0.449 32 N N -0.031 118.620 118.700 -0.082 0.000 2.430 32 N HA -0.173 4.567 4.740 0.000 0.000 0.186 32 N C -0.186 175.091 175.510 -0.388 0.000 1.032 32 N CA 0.929 53.823 53.050 -0.259 0.000 0.893 32 N CB 0.034 38.290 38.487 -0.385 0.000 0.957 32 N HN 0.152 nan 8.380 nan 0.000 0.442 33 Y N -0.864 119.437 120.300 0.002 0.000 2.635 33 Y HA 0.339 4.889 4.550 0.000 0.000 0.373 33 Y C 1.146 177.055 175.900 0.014 0.000 1.000 33 Y CA -0.720 57.381 58.100 0.001 0.000 1.219 33 Y CB 0.664 39.117 38.460 -0.012 0.000 1.294 33 Y HN 0.003 nan 8.280 nan 0.000 0.612 34 G N 1.467 110.332 108.800 0.108 0.000 2.447 34 G HA2 -0.196 3.764 3.960 0.000 0.000 0.293 34 G HA3 -0.196 3.764 3.960 0.000 0.000 0.293 34 G C 0.215 175.174 174.900 0.098 0.000 0.894 34 G CA 0.577 45.729 45.100 0.086 0.000 1.066 34 G HN 0.695 nan 8.290 nan 0.000 0.503 35 A N 0.448 123.329 122.820 0.102 0.000 2.322 35 A HA 0.688 5.008 4.320 0.000 0.000 0.327 35 A C 0.633 178.262 177.584 0.076 0.000 1.394 35 A CA -0.496 51.600 52.037 0.099 0.000 0.921 35 A CB 0.385 19.453 19.000 0.112 0.000 1.153 35 A HN 0.660 nan 8.150 nan 0.000 0.523 36 R N 3.102 123.638 120.500 0.060 0.000 2.242 36 R HA 0.360 4.700 4.340 0.000 0.000 0.334 36 R C -0.963 175.361 176.300 0.040 0.000 1.071 36 R CA -0.322 55.804 56.100 0.042 0.000 0.922 36 R CB 0.391 30.708 30.300 0.029 0.000 1.023 36 R HN 0.389 nan 8.270 nan 0.000 0.458 37 V N 6.351 126.289 119.914 0.040 0.000 2.266 37 V HA -0.020 4.100 4.120 0.000 0.000 0.240 37 V C 1.140 177.234 176.094 0.001 0.000 1.225 37 V CA 0.327 62.644 62.300 0.029 0.000 1.237 37 V CB 0.060 31.898 31.823 0.024 0.000 1.343 37 V HN 0.951 nan 8.190 nan 0.000 0.496 38 E N 3.199 123.398 120.200 -0.002 0.000 2.219 38 E HA -0.181 4.169 4.350 0.000 0.000 0.198 38 E C 0.836 177.436 176.600 0.002 0.000 0.998 38 E CA 1.214 57.614 56.400 -0.001 0.000 0.818 38 E CB 0.130 29.829 29.700 -0.002 0.000 0.741 38 E HN 0.902 nan 8.360 nan 0.000 0.477 39 K N -2.423 117.964 120.400 -0.021 0.000 2.886 39 K HA 0.509 4.829 4.320 0.000 0.000 0.291 39 K C -1.379 175.188 176.600 -0.057 0.000 1.057 39 K CA -0.769 55.519 56.287 0.000 0.000 0.797 39 K CB 1.560 34.112 32.500 0.087 0.000 1.490 39 K HN -0.063 nan 8.250 nan 0.000 0.365 40 V N -0.858 119.078 119.914 0.036 0.000 3.279 40 V HA 0.560 4.680 4.120 0.000 0.000 0.281 40 V C -2.249 173.974 176.094 0.215 0.000 1.601 40 V CA -0.302 62.012 62.300 0.022 0.000 1.044 40 V CB 2.276 33.898 31.823 -0.335 0.000 1.205 40 V HN 0.945 nan 8.190 nan 0.000 0.464 41 E N 1.919 122.309 120.200 0.317 0.000 2.366 41 E HA 0.509 4.859 4.350 0.000 0.000 0.278 41 E C -1.640 175.072 176.600 0.187 0.000 0.923 41 E CA -0.595 55.937 56.400 0.219 0.000 0.761 41 E CB 2.637 32.440 29.700 0.171 0.000 1.231 41 E HN 0.781 nan 8.360 nan 0.000 0.443 42 E N 3.097 123.352 120.200 0.092 0.000 2.731 42 E HA 0.132 4.482 4.350 0.000 0.000 0.248 42 E C -0.179 176.409 176.600 -0.021 0.000 1.084 42 E CA -0.166 56.277 56.400 0.072 0.000 0.776 42 E CB 0.463 30.223 29.700 0.101 0.000 1.404 42 E HN 0.349 nan 8.360 nan 0.000 0.395 43 L N 2.848 124.037 121.223 -0.057 0.000 2.275 43 L HA 0.132 4.472 4.340 0.000 0.000 0.215 43 L C 1.519 178.270 176.870 -0.199 0.000 1.119 43 L CA 1.814 56.584 54.840 -0.117 0.000 0.790 43 L CB -1.027 40.939 42.059 -0.154 0.000 0.919 43 L HN 0.821 nan 8.230 nan 0.000 0.443 44 G N -0.566 107.955 108.800 -0.466 0.000 2.536 44 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 44 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 44 G C 0.077 174.677 174.900 -0.500 0.000 1.152 44 G CA 0.012 44.463 45.100 -1.082 0.000 0.970 44 G HN 0.147 nan 8.290 nan 0.000 0.549 45 L N 1.761 122.972 121.223 -0.020 0.000 2.367 45 L HA 0.595 4.935 4.340 0.000 0.000 0.275 45 L C 0.653 177.582 176.870 0.098 0.000 1.129 45 L CA -0.353 54.584 54.840 0.162 0.000 0.839 45 L CB 0.702 42.884 42.059 0.204 0.000 1.133 45 L HN 0.450 nan 8.230 nan 0.000 0.453 46 R N 3.079 123.678 120.500 0.165 0.000 2.673 46 R HA 0.385 4.725 4.340 0.000 0.000 0.281 46 R C -1.004 175.356 176.300 0.101 0.000 0.991 46 R CA -1.040 55.105 56.100 0.075 0.000 0.896 46 R CB 2.117 32.364 30.300 -0.088 0.000 1.201 46 R HN 0.461 nan 8.270 nan 0.000 0.457 47 R N 3.192 123.711 120.500 0.032 0.000 2.291 47 R HA 0.260 4.600 4.340 0.000 0.000 0.333 47 R C 0.250 176.559 176.300 0.015 0.000 1.082 47 R CA -0.252 55.863 56.100 0.025 0.000 0.948 47 R CB -0.503 29.802 30.300 0.009 0.000 1.009 47 R HN 0.448 nan 8.270 nan 0.000 0.460 48 L N 2.000 123.230 121.223 0.011 0.000 2.416 48 L HA 0.111 4.451 4.340 0.000 0.000 0.272 48 L C 1.660 178.496 176.870 -0.057 0.000 1.161 48 L CA -0.227 54.581 54.840 -0.053 0.000 0.845 48 L CB 0.747 42.709 42.059 -0.161 0.000 1.119 48 L HN 0.650 nan 8.230 nan 0.000 0.464 49 A N 3.843 126.646 122.820 -0.029 0.000 2.076 49 A HA -0.115 4.205 4.320 0.000 0.000 0.220 49 A C 0.407 178.094 177.584 0.171 0.000 1.160 49 A CA 1.320 53.408 52.037 0.085 0.000 0.653 49 A CB -0.493 18.605 19.000 0.164 0.000 0.801 49 A HN 0.737 nan 8.150 nan 0.000 0.455 50 Y N -3.406 116.919 120.300 0.041 0.000 2.513 50 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 50 Y C -3.183 172.739 175.900 0.037 0.000 1.055 50 Y CA -3.578 54.542 58.100 0.033 0.000 1.020 50 Y CB 0.469 38.946 38.460 0.028 0.000 1.301 50 Y HN -0.100 nan 8.280 nan 0.000 0.453 51 P HA 0.202 nan 4.420 nan 0.000 0.266 51 P C -0.650 176.666 177.300 0.026 0.000 1.195 51 P CA 0.434 63.547 63.100 0.021 0.000 0.768 51 P CB 1.604 33.342 31.700 0.063 0.000 0.838 52 I N 1.653 122.191 120.570 -0.053 0.000 2.436 52 I HA 0.337 4.507 4.170 0.000 0.000 0.289 52 I C 0.484 176.601 176.117 0.000 0.000 1.010 52 I CA -0.852 60.436 61.300 -0.020 0.000 1.098 52 I CB 1.634 39.571 38.000 -0.106 0.000 1.266 52 I HN 0.546 nan 8.210 nan 0.000 0.434 53 A N 5.841 128.677 122.820 0.027 0.000 2.687 53 A HA -0.238 4.082 4.320 0.000 0.000 0.299 53 A C 1.367 178.959 177.584 0.013 0.000 1.497 53 A CA 1.266 53.312 52.037 0.015 0.000 0.751 53 A CB -1.334 17.665 19.000 -0.002 0.000 1.048 53 A HN 0.928 nan 8.150 nan 0.000 0.464 54 K N -1.820 118.594 120.400 0.024 0.000 3.595 54 K HA -0.236 4.084 4.320 0.000 0.000 0.284 54 K C 0.036 176.645 176.600 0.015 0.000 1.150 54 K CA 1.840 58.140 56.287 0.021 0.000 1.056 54 K CB -1.252 31.258 32.500 0.016 0.000 1.354 54 K HN 0.965 nan 8.250 nan 0.000 0.448 55 D N 1.488 121.891 120.400 0.005 0.000 2.277 55 D HA 0.099 4.739 4.640 0.000 0.000 0.249 55 D C -1.502 174.796 176.300 -0.004 0.000 1.134 55 D CA -1.572 52.429 54.000 0.001 0.000 0.863 55 D CB 1.178 41.975 40.800 -0.004 0.000 1.143 55 D HN 0.020 nan 8.370 nan 0.000 0.458 56 P HA -0.029 nan 4.420 nan 0.000 0.247 56 P C -0.192 177.112 177.300 0.007 0.000 1.225 56 P CA 0.628 63.731 63.100 0.005 0.000 0.768 56 P CB 0.652 32.361 31.700 0.015 0.000 1.020 57 Q N -1.763 118.043 119.800 0.010 0.000 2.854 57 Q HA 0.690 5.030 4.340 0.000 0.000 0.331 57 Q C -0.816 175.202 176.000 0.029 0.000 0.859 57 Q CA -0.985 54.841 55.803 0.039 0.000 0.787 57 Q CB 1.999 30.775 28.738 0.063 0.000 1.410 57 Q HN 0.028 nan 8.270 nan 0.000 0.510 58 G N -0.102 108.746 108.800 0.079 0.000 2.655 58 G HA2 0.396 4.356 3.960 0.000 0.000 0.296 58 G HA3 0.396 4.356 3.960 0.000 0.000 0.296 58 G C -2.545 172.407 174.900 0.086 0.000 1.485 58 G CA -0.455 44.640 45.100 -0.007 0.000 0.869 58 G HN 0.354 nan 8.290 nan 0.000 0.540 59 Y N 1.152 121.401 120.300 -0.085 0.000 2.341 59 Y HA 0.691 5.241 4.550 0.000 0.000 0.340 59 Y C -0.707 175.166 175.900 -0.045 0.000 0.997 59 Y CA -0.937 57.181 58.100 0.030 0.000 1.149 59 Y CB 0.743 39.215 38.460 0.021 0.000 1.171 59 Y HN 0.337 nan 8.280 nan 0.000 0.494 60 F N 5.952 125.715 119.950 -0.311 0.000 2.421 60 F HA 0.514 5.041 4.527 0.000 0.000 0.337 60 F C -1.048 174.714 175.800 -0.064 0.000 1.105 60 F CA -0.746 57.180 58.000 -0.123 0.000 1.049 60 F CB 1.028 39.976 39.000 -0.086 0.000 1.139 60 F HN 0.202 nan 8.300 nan 0.000 0.479 61 L N 3.186 124.578 121.223 0.282 0.000 2.376 61 L HA 0.367 4.707 4.340 0.000 0.000 0.275 61 L C -1.376 175.802 176.870 0.514 0.000 0.987 61 L CA -0.671 54.408 54.840 0.398 0.000 0.828 61 L CB 1.470 43.794 42.059 0.440 0.000 1.249 61 L HN 0.667 nan 8.230 nan 0.000 0.409 62 W N 3.952 125.472 121.300 0.367 0.000 2.656 62 W HA 0.632 5.292 4.660 0.000 0.000 0.327 62 W C -1.169 175.647 176.519 0.494 0.000 1.041 62 W CA -0.267 57.286 57.345 0.347 0.000 1.229 62 W CB 1.152 30.714 29.460 0.171 0.000 1.397 62 W HN 0.376 nan 8.180 nan 0.000 0.479 63 Y N 1.476 121.426 120.300 -0.582 0.000 3.305 63 Y HA 0.485 5.035 4.550 0.000 0.000 0.323 63 Y C 0.052 175.340 175.900 -1.020 0.000 1.478 63 Y CA -0.861 56.912 58.100 -0.545 0.000 0.782 63 Y CB 0.050 38.351 38.460 -0.265 0.000 1.178 63 Y HN 0.373 nan 8.280 nan 0.000 0.810 64 Q N 0.967 120.564 119.800 -0.338 0.000 3.810 64 Q HA 0.272 4.612 4.340 0.000 0.000 0.136 64 Q C -1.968 173.978 176.000 -0.091 0.000 0.895 64 Q CA -0.168 55.450 55.803 -0.308 0.000 1.250 64 Q CB -0.617 27.900 28.738 -0.369 0.000 1.290 64 Q HN 0.494 nan 8.270 nan 0.000 0.621 65 V N -0.969 118.938 119.914 -0.011 0.000 3.513 65 V HA 0.751 4.871 4.120 0.000 0.000 0.297 65 V C -0.216 175.900 176.094 0.038 0.000 1.058 65 V CA -0.174 62.150 62.300 0.040 0.000 1.003 65 V CB 1.862 33.736 31.823 0.085 0.000 1.236 65 V HN 0.583 nan 8.190 nan 0.000 0.436 66 E N 1.519 121.746 120.200 0.045 0.000 2.265 66 E HA 0.624 4.974 4.350 0.000 0.000 0.262 66 E C -1.004 175.638 176.600 0.070 0.000 0.889 66 E CA -0.686 55.720 56.400 0.009 0.000 0.789 66 E CB 1.607 31.297 29.700 -0.018 0.000 1.221 66 E HN 0.943 nan 8.360 nan 0.000 0.414 67 M N 1.385 121.068 119.600 0.138 0.000 2.755 67 M HA 0.645 5.125 4.480 0.000 0.000 0.273 67 M C -2.889 173.536 176.300 0.209 0.000 1.278 67 M CA -2.409 52.995 55.300 0.174 0.000 0.819 67 M CB 2.099 34.815 32.600 0.192 0.000 1.694 67 M HN 0.004 nan 8.290 nan 0.000 0.460 68 P HA 0.169 nan 4.420 nan 0.000 0.271 68 P C -0.634 176.757 177.300 0.153 0.000 1.226 68 P CA 0.167 63.345 63.100 0.129 0.000 0.765 68 P CB 0.684 32.441 31.700 0.094 0.000 0.835 69 E N 2.729 123.030 120.200 0.167 0.000 2.049 69 E HA -0.262 4.088 4.350 0.000 0.000 0.198 69 E C 1.361 177.984 176.600 0.039 0.000 1.007 69 E CA 1.796 58.288 56.400 0.155 0.000 0.809 69 E CB -0.998 28.785 29.700 0.139 0.000 0.749 69 E HN 0.576 nan 8.360 nan 0.000 0.450 70 D N 0.601 121.024 120.400 0.038 0.000 2.397 70 D HA -0.220 4.420 4.640 0.000 0.000 0.219 70 D C 1.205 177.499 176.300 -0.009 0.000 0.975 70 D CA 0.844 54.852 54.000 0.014 0.000 0.940 70 D CB 0.046 40.862 40.800 0.028 0.000 0.884 70 D HN 0.115 nan 8.370 nan 0.000 0.505 71 R N 0.625 121.111 120.500 -0.023 0.000 1.921 71 R HA 0.088 4.428 4.340 0.000 0.000 0.190 71 R C 2.729 178.889 176.300 -0.233 0.000 1.595 71 R CA 1.008 57.057 56.100 -0.085 0.000 1.236 71 R CB -1.493 28.814 30.300 0.012 0.000 1.010 71 R HN 0.213 nan 8.270 nan 0.000 0.482 72 V N 0.708 120.461 119.914 -0.268 0.000 2.552 72 V HA -0.496 3.624 4.120 0.000 0.000 0.203 72 V C 1.684 177.567 176.094 -0.352 0.000 1.029 72 V CA 2.775 64.846 62.300 -0.383 0.000 1.065 72 V CB -1.442 30.056 31.823 -0.542 0.000 1.088 72 V HN 0.486 nan 8.190 nan 0.000 0.478 73 N N 0.366 118.903 118.700 -0.271 0.000 2.043 73 N HA -0.212 4.528 4.740 0.000 0.000 0.193 73 N C 1.504 176.863 175.510 -0.252 0.000 1.037 73 N CA 1.729 54.648 53.050 -0.217 0.000 0.851 73 N CB -0.337 38.061 38.487 -0.148 0.000 1.027 73 N HN 0.769 nan 8.380 nan 0.000 0.422 74 D N 1.478 121.701 120.400 -0.294 0.000 2.104 74 D HA -0.151 4.489 4.640 0.000 0.000 0.194 74 D C 2.029 177.958 176.300 -0.618 0.000 0.994 74 D CA 0.359 54.145 54.000 -0.357 0.000 0.830 74 D CB -0.656 39.951 40.800 -0.323 0.000 0.959 74 D HN 0.124 nan 8.370 nan 0.000 0.452 75 L N 1.380 122.050 121.223 -0.922 0.000 1.951 75 L HA -0.275 4.065 4.340 0.000 0.000 0.222 75 L C 2.159 178.798 176.870 -0.387 0.000 1.078 75 L CA 2.533 56.851 54.840 -0.870 0.000 0.778 75 L CB -1.352 40.385 42.059 -0.537 0.000 0.893 75 L HN 0.075 nan 8.230 nan 0.000 0.436 76 A N 0.076 122.718 122.820 -0.298 0.000 1.940 76 A HA -0.256 4.064 4.320 0.000 0.000 0.219 76 A C 2.368 179.862 177.584 -0.150 0.000 1.176 76 A CA 1.723 53.644 52.037 -0.195 0.000 0.631 76 A CB -0.697 18.196 19.000 -0.179 0.000 0.814 76 A HN 0.576 nan 8.150 nan 0.000 0.446 77 R N 0.226 120.626 120.500 -0.167 0.000 2.097 77 R HA -0.228 4.112 4.340 0.000 0.000 0.236 77 R C 2.051 178.310 176.300 -0.068 0.000 1.135 77 R CA 2.482 58.518 56.100 -0.107 0.000 0.934 77 R CB -0.755 29.482 30.300 -0.105 0.000 0.846 77 R HN 0.601 nan 8.270 nan 0.000 0.431 78 E N 0.624 120.790 120.200 -0.057 0.000 2.017 78 E HA -0.142 4.208 4.350 0.000 0.000 0.193 78 E C 2.217 178.820 176.600 0.004 0.000 0.997 78 E CA 1.405 57.820 56.400 0.026 0.000 0.804 78 E CB -0.590 29.212 29.700 0.170 0.000 0.757 78 E HN 0.380 nan 8.360 nan 0.000 0.448 79 L N 0.096 121.305 121.223 -0.023 0.000 2.357 79 L HA -0.253 4.087 4.340 0.000 0.000 0.220 79 L C 2.164 179.006 176.870 -0.047 0.000 1.123 79 L CA 1.316 56.132 54.840 -0.040 0.000 0.782 79 L CB -0.082 41.924 42.059 -0.087 0.000 0.910 79 L HN 0.170 nan 8.230 nan 0.000 0.442 80 R N -1.003 119.470 120.500 -0.046 0.000 2.156 80 R HA -0.007 4.333 4.340 0.000 0.000 0.207 80 R C 2.179 178.464 176.300 -0.026 0.000 1.040 80 R CA 0.614 56.690 56.100 -0.041 0.000 1.013 80 R CB -0.150 30.123 30.300 -0.045 0.000 0.931 80 R HN 0.304 nan 8.270 nan 0.000 0.465 81 I N 1.506 122.066 120.570 -0.017 0.000 2.227 81 I HA -0.307 3.863 4.170 0.000 0.000 0.250 81 I C 0.475 176.587 176.117 -0.009 0.000 1.087 81 I CA 1.276 62.571 61.300 -0.009 0.000 1.352 81 I CB 0.060 38.061 38.000 0.001 0.000 1.043 81 I HN 0.118 nan 8.210 nan 0.000 0.425 82 R N 1.785 122.279 120.500 -0.010 0.000 2.758 82 R HA -0.080 4.260 4.340 0.000 0.000 0.263 82 R C 0.833 177.125 176.300 -0.013 0.000 1.010 82 R CA 0.406 56.500 56.100 -0.010 0.000 1.114 82 R CB 0.035 30.329 30.300 -0.010 0.000 0.985 82 R HN 0.403 nan 8.270 nan 0.000 0.439 83 D N 1.154 121.547 120.400 -0.011 0.000 2.197 83 D HA -0.068 4.572 4.640 0.000 0.000 0.212 83 D C 1.057 177.348 176.300 -0.016 0.000 0.963 83 D CA 0.806 54.799 54.000 -0.013 0.000 0.864 83 D CB 0.108 40.902 40.800 -0.010 0.000 1.009 83 D HN 0.455 nan 8.370 nan 0.000 0.479 84 N N 0.983 119.674 118.700 -0.016 0.000 2.453 84 N HA -0.056 4.684 4.740 0.000 0.000 0.183 84 N C 0.435 175.931 175.510 -0.023 0.000 1.041 84 N CA 0.213 53.252 53.050 -0.019 0.000 0.900 84 N CB 0.519 38.996 38.487 -0.017 0.000 0.961 84 N HN 0.043 nan 8.380 nan 0.000 0.443 85 V N 2.063 121.962 119.914 -0.025 0.000 2.427 85 V HA 0.130 4.250 4.120 0.000 0.000 0.268 85 V C 1.323 177.391 176.094 -0.043 0.000 1.046 85 V CA -0.013 62.265 62.300 -0.036 0.000 0.970 85 V CB 1.216 33.018 31.823 -0.035 0.000 1.001 85 V HN 0.113 nan 8.190 nan 0.000 0.476 86 R N 3.415 123.879 120.500 -0.061 0.000 2.225 86 R HA 0.349 4.689 4.340 0.000 0.000 0.194 86 R C 0.363 176.627 176.300 -0.059 0.000 0.957 86 R CA 0.127 56.191 56.100 -0.059 0.000 1.042 86 R CB 0.566 30.822 30.300 -0.074 0.000 1.004 86 R HN 0.507 nan 8.270 nan 0.000 0.509 87 R N 0.348 120.801 120.500 -0.078 0.000 2.594 87 R HA 0.385 4.725 4.340 0.000 0.000 0.265 87 R C -1.703 174.559 176.300 -0.063 0.000 1.070 87 R CA -0.582 55.482 56.100 -0.059 0.000 0.909 87 R CB 2.853 33.120 30.300 -0.056 0.000 1.243 87 R HN -0.172 nan 8.270 nan 0.000 0.455 88 V N 3.238 123.124 119.914 -0.048 0.000 2.488 88 V HA 0.388 4.508 4.120 0.000 0.000 0.293 88 V C -0.554 175.515 176.094 -0.042 0.000 1.027 88 V CA -0.564 61.699 62.300 -0.062 0.000 0.862 88 V CB 1.791 33.562 31.823 -0.086 0.000 1.008 88 V HN 0.734 nan 8.190 nan 0.000 0.428 89 M N 5.913 125.502 119.600 -0.019 0.000 2.065 89 M HA 0.460 4.940 4.480 0.000 0.000 0.332 89 M C -0.723 175.569 176.300 -0.014 0.000 0.988 89 M CA -0.374 54.927 55.300 0.002 0.000 0.944 89 M CB 1.103 33.736 32.600 0.055 0.000 1.357 89 M HN 0.401 nan 8.290 nan 0.000 0.388 90 V N 5.381 125.259 119.914 -0.059 0.000 1.984 90 V HA 0.080 4.200 4.120 0.000 0.000 0.272 90 V C 0.468 176.541 176.094 -0.035 0.000 1.706 90 V CA -0.254 61.994 62.300 -0.087 0.000 1.644 90 V CB -0.439 31.273 31.823 -0.186 0.000 1.509 90 V HN 0.685 nan 8.190 nan 0.000 0.511 91 V N 2.797 122.731 119.914 0.033 0.000 2.924 91 V HA 0.248 4.368 4.120 0.000 0.000 0.305 91 V C 0.589 176.771 176.094 0.146 0.000 1.073 91 V CA -0.245 62.101 62.300 0.078 0.000 1.098 91 V CB 1.420 33.301 31.823 0.097 0.000 1.000 91 V HN 0.760 nan 8.190 nan 0.000 0.484 92 K N 3.700 124.210 120.400 0.183 0.000 2.118 92 K HA 0.370 4.690 4.320 0.000 0.000 0.264 92 K C 0.191 176.866 176.600 0.124 0.000 1.000 92 K CA -0.472 55.966 56.287 0.251 0.000 0.929 92 K CB 1.003 33.641 32.500 0.231 0.000 1.021 92 K HN 0.869 nan 8.250 nan 0.000 0.463 93 S N 1.819 117.554 115.700 0.060 0.000 2.584 93 S HA 0.094 4.564 4.470 0.000 0.000 0.270 93 S C -0.642 173.986 174.600 0.046 0.000 1.346 93 S CA -0.298 57.932 58.200 0.050 0.000 1.018 93 S CB 0.701 63.903 63.200 0.003 0.000 0.899 93 S HN 0.532 nan 8.310 nan 0.000 0.542 94 Q N 0.606 120.444 119.800 0.065 0.000 2.429 94 Q HA 0.121 4.461 4.340 0.000 0.000 0.247 94 Q C -1.490 174.554 176.000 0.073 0.000 0.915 94 Q CA -0.336 55.502 55.803 0.059 0.000 0.971 94 Q CB 1.828 30.602 28.738 0.061 0.000 1.468 94 Q HN 0.659 nan 8.270 nan 0.000 0.439 95 E N 4.223 124.462 120.200 0.065 0.000 2.465 95 E HA 0.049 4.399 4.350 0.000 0.000 0.260 95 E C -1.866 174.791 176.600 0.095 0.000 0.980 95 E CA -0.976 55.466 56.400 0.071 0.000 0.927 95 E CB 0.099 29.834 29.700 0.058 0.000 0.934 95 E HN 0.289 nan 8.360 nan 0.000 0.459 96 P HA -0.118 nan 4.420 nan 0.000 0.266 96 P C -0.890 176.500 177.300 0.150 0.000 1.193 96 P CA 0.421 63.584 63.100 0.106 0.000 0.770 96 P CB 0.321 32.057 31.700 0.060 0.000 0.836 97 F N 4.108 124.064 119.950 0.011 0.000 2.363 97 F HA 0.221 4.748 4.527 0.000 0.000 0.366 97 F C 0.090 175.892 175.800 0.004 0.000 1.083 97 F CA -1.096 56.909 58.000 0.008 0.000 1.176 97 F CB 0.273 39.278 39.000 0.010 0.000 1.432 97 F HN 0.057 nan 8.300 nan 0.000 0.482 98 L N 3.613 124.671 121.223 -0.275 0.000 2.456 98 L HA 0.497 4.837 4.340 0.000 0.000 0.266 98 L C 0.404 177.052 176.870 -0.371 0.000 1.258 98 L CA 0.171 54.868 54.840 -0.237 0.000 0.823 98 L CB 0.123 42.069 42.059 -0.188 0.000 1.100 98 L HN 0.718 nan 8.230 nan 0.000 0.531 99 A N 0.295 123.002 122.820 -0.188 0.000 2.608 99 A HA 0.362 4.682 4.320 0.000 0.000 0.292 99 A C 0.264 177.803 177.584 -0.076 0.000 1.066 99 A CA -0.010 51.945 52.037 -0.136 0.000 0.676 99 A CB 0.773 19.761 19.000 -0.020 0.000 1.277 99 A HN 0.864 nan 8.150 nan 0.000 0.413 100 N N -1.490 117.177 118.700 -0.055 0.000 2.725 100 N HA -0.175 4.565 4.740 0.000 0.000 0.249 100 N C 0.177 175.659 175.510 -0.047 0.000 1.103 100 N CA 0.551 53.579 53.050 -0.037 0.000 0.707 100 N CB -0.622 37.853 38.487 -0.021 0.000 1.043 100 N HN 1.590 nan 8.380 nan 0.000 0.553 101 A N 0.000 122.780 122.820 -0.067 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 101 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486