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 2z0b_1_D DATA FIRST_RESID 4 DATA SEQUENCE GSSGPSQVAF EIRGTLLPGE VFAICGSCDA LGNWNPQNAV ALLPENDTGX DATA SEQUENCE SXLWKATIVL SRGVSVQYRY FKGYFLEPKT IGGPCQVIVH KWETHLQPRS DATA SEQUENCE ITPLESEIII DDGQFGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.903 174.900 0.004 0.000 0.946 4 G CA 0.000 45.103 45.100 0.005 0.000 0.502 5 S N 0.226 115.928 115.700 0.003 0.000 2.617 5 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 5 S C 1.154 175.756 174.600 0.004 0.000 1.292 5 S CA 0.838 59.040 58.200 0.003 0.000 1.010 5 S CB 1.369 64.569 63.200 0.000 0.000 0.944 5 S HN 1.297 nan 8.310 nan 0.000 0.536 6 S N 1.563 117.265 115.700 0.004 0.000 2.787 6 S HA 0.348 4.818 4.470 -0.000 0.000 0.255 6 S C 0.901 175.504 174.600 0.005 0.000 1.051 6 S CA -0.125 58.078 58.200 0.006 0.000 1.124 6 S CB -0.245 62.959 63.200 0.007 0.000 1.104 6 S HN 0.853 nan 8.310 nan 0.000 0.623 7 G N 3.024 111.825 108.800 0.002 0.000 2.529 7 G HA2 0.479 4.439 3.960 -0.000 0.000 0.277 7 G HA3 0.479 4.439 3.960 -0.000 0.000 0.277 7 G C -2.682 172.218 174.900 0.000 0.000 1.383 7 G CA -1.236 43.865 45.100 0.001 0.000 1.050 7 G HN 0.303 nan 8.290 nan 0.000 0.526 8 P HA 0.282 nan 4.420 nan 0.000 0.277 8 P C -0.787 176.508 177.300 -0.008 0.000 1.240 8 P CA -0.117 62.982 63.100 -0.002 0.000 0.798 8 P CB 1.736 33.435 31.700 -0.002 0.000 0.979 9 S N 0.855 116.548 115.700 -0.011 0.000 2.571 9 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 9 S C -0.813 173.771 174.600 -0.026 0.000 1.128 9 S CA -0.618 57.568 58.200 -0.023 0.000 0.970 9 S CB 0.745 63.928 63.200 -0.030 0.000 1.039 9 S HN 0.302 nan 8.310 nan 0.000 0.485 10 Q N 3.086 122.867 119.800 -0.033 0.000 2.369 10 Q HA 0.330 4.670 4.340 -0.000 0.000 0.247 10 Q C -0.787 175.170 176.000 -0.071 0.000 1.083 10 Q CA -0.345 55.437 55.803 -0.035 0.000 0.905 10 Q CB 0.967 29.688 28.738 -0.028 0.000 1.305 10 Q HN 0.463 nan 8.270 nan 0.000 0.465 11 V N 2.232 122.091 119.914 -0.091 0.000 2.333 11 V HA 0.407 4.527 4.120 -0.000 0.000 0.274 11 V C 0.080 176.027 176.094 -0.244 0.000 1.028 11 V CA -0.694 61.467 62.300 -0.231 0.000 0.851 11 V CB 1.123 32.746 31.823 -0.335 0.000 1.000 11 V HN 0.741 nan 8.190 nan 0.000 0.456 12 A N 6.009 128.685 122.820 -0.241 0.000 2.279 12 A HA 0.729 5.049 4.320 -0.000 0.000 0.306 12 A C -0.601 176.864 177.584 -0.198 0.000 1.300 12 A CA -0.245 51.715 52.037 -0.128 0.000 0.925 12 A CB -0.224 18.736 19.000 -0.067 0.000 1.152 12 A HN 0.627 nan 8.150 nan 0.000 0.544 13 F N 1.489 121.437 119.950 -0.003 0.000 2.411 13 F HA 0.388 4.915 4.527 -0.000 0.000 0.350 13 F C 0.820 176.676 175.800 0.093 0.000 1.114 13 F CA 0.379 58.407 58.000 0.047 0.000 1.135 13 F CB 1.302 40.315 39.000 0.021 0.000 1.120 13 F HN 0.569 nan 8.300 nan 0.000 0.495 14 E N 3.671 124.011 120.200 0.233 0.000 2.248 14 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 14 E C -1.325 175.270 176.600 -0.008 0.000 0.877 14 E CA -0.936 55.529 56.400 0.109 0.000 0.759 14 E CB 3.206 32.941 29.700 0.058 0.000 1.182 14 E HN 0.468 nan 8.360 nan 0.000 0.418 15 I N 1.074 121.571 120.570 -0.120 0.000 3.006 15 I HA 0.390 4.560 4.170 -0.000 0.000 0.306 15 I C -1.617 174.389 176.117 -0.185 0.000 1.250 15 I CA -0.409 60.698 61.300 -0.321 0.000 0.996 15 I CB 1.957 39.431 38.000 -0.877 0.000 1.261 15 I HN 0.417 nan 8.210 nan 0.000 0.442 16 R N 3.144 123.541 120.500 -0.173 0.000 2.740 16 R HA 0.929 5.269 4.340 -0.000 0.000 0.282 16 R C -0.915 175.362 176.300 -0.039 0.000 0.969 16 R CA -0.942 55.158 56.100 0.000 0.000 0.918 16 R CB 2.054 32.385 30.300 0.052 0.000 1.175 16 R HN 0.903 nan 8.270 nan 0.000 0.464 17 G N 0.017 108.933 108.800 0.195 0.000 2.355 17 G HA2 0.216 4.176 3.960 -0.000 0.000 0.296 17 G HA3 0.216 4.176 3.960 -0.000 0.000 0.296 17 G C -1.147 173.952 174.900 0.332 0.000 1.507 17 G CA -0.882 44.388 45.100 0.283 0.000 0.823 17 G HN 0.521 nan 8.290 nan 0.000 0.569 18 T N -0.883 113.798 114.554 0.213 0.000 2.889 18 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 18 T C 0.046 174.734 174.700 -0.020 0.000 0.995 18 T CA -0.413 61.754 62.100 0.112 0.000 1.092 18 T CB 1.298 70.219 68.868 0.089 0.000 0.954 18 T HN 0.555 nan 8.240 nan 0.000 0.506 19 L N 2.046 123.218 121.223 -0.085 0.000 2.371 19 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 19 L C -0.058 176.755 176.870 -0.095 0.000 1.006 19 L CA -1.365 53.339 54.840 -0.227 0.000 0.818 19 L CB 2.084 43.874 42.059 -0.448 0.000 1.354 19 L HN 0.547 nan 8.230 nan 0.000 0.415 20 L N 1.779 122.944 121.223 -0.097 0.000 2.466 20 L HA 0.309 4.649 4.340 -0.000 0.000 0.257 20 L C -2.071 174.814 176.870 0.025 0.000 1.189 20 L CA -1.681 53.142 54.840 -0.028 0.000 0.813 20 L CB 0.369 42.403 42.059 -0.041 0.000 1.118 20 L HN 0.259 nan 8.230 nan 0.000 0.471 21 P HA 0.007 nan 4.420 nan 0.000 0.262 21 P C 0.631 178.014 177.300 0.139 0.000 1.182 21 P CA 0.968 64.115 63.100 0.078 0.000 0.761 21 P CB 0.562 32.298 31.700 0.060 0.000 0.795 22 G N 1.710 110.580 108.800 0.117 0.000 2.234 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 22 G C 0.174 175.210 174.900 0.227 0.000 0.987 22 G CA -0.228 44.948 45.100 0.126 0.000 0.625 22 G HN 0.530 nan 8.290 nan 0.000 0.532 23 E N 0.414 120.738 120.200 0.206 0.000 2.373 23 E HA 0.533 4.883 4.350 -0.000 0.000 0.263 23 E C 0.714 177.196 176.600 -0.195 0.000 1.073 23 E CA 0.318 56.756 56.400 0.062 0.000 0.894 23 E CB 1.990 31.616 29.700 -0.122 0.000 1.008 23 E HN 1.158 nan 8.360 nan 0.000 0.420 24 V N -1.662 118.037 119.914 -0.359 0.000 3.130 24 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 24 V C -0.679 174.846 176.094 -0.948 0.000 1.158 24 V CA -1.121 60.740 62.300 -0.732 0.000 1.029 24 V CB 1.298 32.956 31.823 -0.275 0.000 1.057 24 V HN 0.380 nan 8.190 nan 0.000 0.436 25 F N 1.248 120.590 119.950 -1.014 0.000 2.377 25 F HA 0.905 5.432 4.527 -0.000 0.000 0.328 25 F C 0.746 176.262 175.800 -0.473 0.000 1.094 25 F CA 0.342 57.912 58.000 -0.716 0.000 1.093 25 F CB 1.629 40.181 39.000 -0.747 0.000 1.214 25 F HN 1.041 nan 8.300 nan 0.000 0.518 26 A N 2.851 125.494 122.820 -0.296 0.000 2.587 26 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 26 A C -1.699 175.713 177.584 -0.287 0.000 1.087 26 A CA -0.677 51.120 52.037 -0.401 0.000 0.692 26 A CB 1.580 20.169 19.000 -0.684 0.000 1.291 26 A HN 0.781 nan 8.150 nan 0.000 0.407 27 I N 0.301 120.771 120.570 -0.165 0.000 2.474 27 I HA 0.681 4.851 4.170 -0.000 0.000 0.294 27 I C -1.181 174.888 176.117 -0.079 0.000 1.005 27 I CA -0.619 60.578 61.300 -0.171 0.000 1.113 27 I CB 1.488 39.258 38.000 -0.384 0.000 1.289 27 I HN 0.787 nan 8.210 nan 0.000 0.436 28 C N 6.160 125.486 119.300 0.043 0.000 2.608 28 C HA 0.976 5.436 4.460 -0.000 0.000 0.325 28 C C 0.031 174.905 174.990 -0.194 0.000 1.147 28 C CA 0.207 59.303 59.018 0.130 0.000 1.359 28 C CB 0.391 28.495 27.740 0.607 0.000 1.912 28 C HN 1.039 nan 8.230 nan 0.000 0.466 29 G N 1.857 110.299 108.800 -0.597 0.000 2.706 29 G HA2 0.480 4.439 3.960 -0.000 0.000 0.307 29 G HA3 0.480 4.439 3.960 -0.000 0.000 0.307 29 G C 0.345 174.402 174.900 -1.406 0.000 1.307 29 G CA 0.419 44.778 45.100 -1.234 0.000 0.790 29 G HN 1.285 nan 8.290 nan 0.000 0.503 30 S N -1.808 113.312 115.700 -0.966 0.000 2.650 30 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 30 S C 0.910 175.381 174.600 -0.216 0.000 0.960 30 S CA 0.552 58.449 58.200 -0.505 0.000 0.925 30 S CB -1.523 61.681 63.200 0.007 0.000 0.775 30 S HN 1.538 nan 8.310 nan 0.000 0.525 31 C N -1.278 117.886 119.300 -0.225 0.000 3.259 31 C HA 0.655 5.115 4.460 -0.000 0.000 0.328 31 C C 1.033 175.967 174.990 -0.095 0.000 1.425 31 C CA -0.666 58.290 59.018 -0.104 0.000 1.465 31 C CB 0.979 28.683 27.740 -0.060 0.000 1.890 31 C HN 0.145 nan 8.230 nan 0.000 0.450 32 D N 0.863 121.236 120.400 -0.045 0.000 2.116 32 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 32 D C 2.226 178.506 176.300 -0.033 0.000 0.998 32 D CA 2.463 56.446 54.000 -0.028 0.000 0.836 32 D CB -0.551 40.244 40.800 -0.009 0.000 0.951 32 D HN 0.833 nan 8.370 nan 0.000 0.449 33 A N -0.070 122.727 122.820 -0.037 0.000 2.070 33 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 33 A C 2.085 179.629 177.584 -0.067 0.000 1.159 33 A CA 0.762 52.779 52.037 -0.035 0.000 0.656 33 A CB -0.397 18.591 19.000 -0.021 0.000 0.800 33 A HN 0.258 nan 8.150 nan 0.000 0.453 34 L N -1.685 119.468 121.223 -0.118 0.000 2.667 34 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 34 L C 1.516 178.302 176.870 -0.140 0.000 1.138 34 L CA 0.469 55.200 54.840 -0.181 0.000 0.921 34 L CB 0.180 42.059 42.059 -0.300 0.000 1.180 34 L HN 0.523 nan 8.230 nan 0.000 0.487 35 G N 0.372 109.125 108.800 -0.079 0.000 2.157 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 35 G C 0.370 175.257 174.900 -0.021 0.000 0.979 35 G CA 0.150 45.240 45.100 -0.017 0.000 0.650 35 G HN 0.562 nan 8.290 nan 0.000 0.529 36 N N -1.697 116.935 118.700 -0.113 0.000 2.714 36 N HA -0.240 4.500 4.740 -0.000 0.000 0.252 36 N C 0.844 176.411 175.510 0.094 0.000 1.014 36 N CA 1.179 54.185 53.050 -0.075 0.000 0.735 36 N CB -1.360 37.142 38.487 0.025 0.000 0.924 36 N HN 1.072 nan 8.380 nan 0.000 0.540 37 W N -3.526 117.828 121.300 0.091 0.000 3.520 37 W HA -0.276 4.384 4.660 -0.000 0.000 0.305 37 W C 0.480 177.077 176.519 0.131 0.000 1.150 37 W CA -0.031 57.379 57.345 0.109 0.000 0.656 37 W CB -1.514 27.968 29.460 0.037 0.000 2.198 37 W HN 0.386 nan 8.180 nan 0.000 1.417 38 N N 0.640 119.504 118.700 0.273 0.000 2.485 38 N HA 0.250 4.990 4.740 -0.000 0.000 0.243 38 N C -1.233 174.390 175.510 0.189 0.000 0.987 38 N CA -2.179 50.991 53.050 0.199 0.000 0.940 38 N CB 1.429 39.990 38.487 0.122 0.000 1.122 38 N HN -0.270 nan 8.380 nan 0.000 0.509 39 P HA -0.138 nan 4.420 nan 0.000 0.218 39 P C 0.994 178.302 177.300 0.014 0.000 1.146 39 P CA 1.093 64.238 63.100 0.074 0.000 0.813 39 P CB 0.444 31.996 31.700 -0.247 0.000 0.778 40 Q N -0.687 119.104 119.800 -0.014 0.000 2.226 40 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 40 Q C 1.023 177.034 176.000 0.018 0.000 0.975 40 Q CA 1.327 57.104 55.803 -0.044 0.000 0.866 40 Q CB -1.069 27.656 28.738 -0.023 0.000 0.915 40 Q HN 0.533 nan 8.270 nan 0.000 0.440 41 N N -0.251 118.493 118.700 0.074 0.000 2.238 41 N HA 0.290 5.030 4.740 -0.000 0.000 0.222 41 N C -0.227 175.366 175.510 0.139 0.000 1.133 41 N CA -0.177 52.930 53.050 0.096 0.000 0.854 41 N CB 0.682 39.210 38.487 0.069 0.000 1.041 41 N HN 0.065 nan 8.380 nan 0.000 0.510 42 A N 0.580 123.529 122.820 0.216 0.000 2.386 42 A HA 0.321 4.641 4.320 -0.000 0.000 0.246 42 A C 0.222 177.974 177.584 0.280 0.000 1.089 42 A CA -0.071 52.131 52.037 0.276 0.000 0.790 42 A CB 0.470 19.759 19.000 0.481 0.000 1.042 42 A HN 0.037 nan 8.150 nan 0.000 0.497 43 V N 1.492 121.484 119.914 0.131 0.000 2.350 43 V HA 0.486 4.606 4.120 -0.000 0.000 0.276 43 V C 0.781 176.841 176.094 -0.057 0.000 1.028 43 V CA -0.204 62.124 62.300 0.047 0.000 0.860 43 V CB 0.640 32.452 31.823 -0.018 0.000 0.990 43 V HN 1.090 nan 8.190 nan 0.000 0.453 44 A N 5.994 128.660 122.820 -0.256 0.000 2.450 44 A HA 0.602 4.922 4.320 -0.000 0.000 0.255 44 A C -0.324 177.155 177.584 -0.174 0.000 1.096 44 A CA -0.234 51.486 52.037 -0.528 0.000 0.778 44 A CB 0.046 18.368 19.000 -1.131 0.000 1.031 44 A HN 0.677 nan 8.150 nan 0.000 0.494 45 L N 1.791 123.002 121.223 -0.021 0.000 2.453 45 L HA 0.386 4.725 4.340 -0.000 0.000 0.261 45 L C 0.245 177.299 176.870 0.306 0.000 1.179 45 L CA 0.503 55.459 54.840 0.193 0.000 0.813 45 L CB 0.597 42.862 42.059 0.344 0.000 1.110 45 L HN 0.577 nan 8.230 nan 0.000 0.466 46 L N 3.412 124.744 121.223 0.182 0.000 2.329 46 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 46 L C -2.213 174.473 176.870 -0.306 0.000 1.014 46 L CA -1.955 52.872 54.840 -0.022 0.000 0.814 46 L CB 1.711 43.731 42.059 -0.065 0.000 1.257 46 L HN 0.405 nan 8.230 nan 0.000 0.424 47 P HA 0.119 nan 4.420 nan 0.000 0.276 47 P C -1.125 175.861 177.300 -0.524 0.000 1.230 47 P CA -0.109 62.314 63.100 -1.129 0.000 0.776 47 P CB 1.214 32.175 31.700 -1.233 0.000 0.888 48 E N 2.586 122.538 120.200 -0.414 0.000 2.248 48 E HA 0.161 4.511 4.350 -0.000 0.000 0.267 48 E C 0.147 176.639 176.600 -0.181 0.000 0.877 48 E CA -0.819 55.447 56.400 -0.225 0.000 0.759 48 E CB 0.853 30.466 29.700 -0.144 0.000 1.182 48 E HN 0.295 nan 8.360 nan 0.000 0.418 49 N N 4.135 122.756 118.700 -0.132 0.000 3.115 49 N HA 0.043 4.783 4.740 -0.000 0.000 0.305 49 N C -0.934 174.538 175.510 -0.063 0.000 1.305 49 N CA 0.258 53.252 53.050 -0.094 0.000 1.154 49 N CB 0.049 38.489 38.487 -0.078 0.000 1.454 49 N HN 0.365 nan 8.380 nan 0.000 0.551 50 D N -1.060 119.304 120.400 -0.060 0.000 2.958 50 D HA 0.446 5.086 4.640 -0.000 0.000 0.306 50 D C -0.160 176.128 176.300 -0.021 0.000 1.226 50 D CA -0.235 53.743 54.000 -0.036 0.000 1.032 50 D CB 1.117 41.896 40.800 -0.035 0.000 1.400 50 D HN 0.148 nan 8.370 nan 0.000 0.587 51 T N -0.752 113.796 114.554 -0.010 0.000 4.278 51 T HA 0.339 4.689 4.350 -0.000 0.000 0.319 51 T C 0.664 175.365 174.700 0.002 0.000 0.904 51 T CA -0.267 61.835 62.100 0.002 0.000 0.952 51 T CB 0.446 69.320 68.868 0.009 0.000 1.093 51 T HN 0.576 nan 8.240 nan 0.000 0.464 57 W N 3.981 125.286 121.300 0.009 0.000 2.632 57 W HA 0.805 5.464 4.660 -0.000 0.000 0.328 57 W C -0.493 176.029 176.519 0.005 0.000 1.044 57 W CA -0.338 57.025 57.345 0.030 0.000 1.225 57 W CB 1.920 31.454 29.460 0.124 0.000 1.396 57 W HN 0.544 nan 8.180 nan 0.000 0.499 58 K N 1.905 122.421 120.400 0.192 0.000 2.498 58 K HA 0.863 5.183 4.320 -0.000 0.000 0.254 58 K C -1.478 175.201 176.600 0.132 0.000 0.933 58 K CA -0.742 55.629 56.287 0.139 0.000 0.806 58 K CB 1.808 34.344 32.500 0.061 0.000 1.301 58 K HN 0.510 nan 8.250 nan 0.000 0.432 59 A N 2.168 125.082 122.820 0.158 0.000 2.374 59 A HA 0.541 4.861 4.320 -0.000 0.000 0.305 59 A C -1.157 176.515 177.584 0.147 0.000 1.053 59 A CA -0.650 51.463 52.037 0.127 0.000 0.726 59 A CB 1.723 20.792 19.000 0.115 0.000 1.229 59 A HN 0.587 nan 8.150 nan 0.000 0.431 60 T N 2.962 117.567 114.554 0.085 0.000 2.771 60 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 60 T C -0.340 174.402 174.700 0.071 0.000 0.982 60 T CA -0.031 62.108 62.100 0.065 0.000 0.978 60 T CB 0.625 69.505 68.868 0.019 0.000 0.930 60 T HN 0.626 nan 8.240 nan 0.000 0.447 61 I N 3.398 124.025 120.570 0.095 0.000 2.582 61 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 61 I C -0.671 175.479 176.117 0.054 0.000 1.066 61 I CA -1.403 59.947 61.300 0.084 0.000 1.053 61 I CB 1.691 39.768 38.000 0.128 0.000 1.241 61 I HN 0.436 nan 8.210 nan 0.000 0.421 62 V N 6.420 126.352 119.914 0.031 0.000 2.408 62 V HA 0.511 4.631 4.120 -0.000 0.000 0.267 62 V C -0.314 175.793 176.094 0.021 0.000 1.047 62 V CA -0.226 62.084 62.300 0.017 0.000 0.937 62 V CB 0.413 32.241 31.823 0.009 0.000 0.999 62 V HN 0.576 nan 8.190 nan 0.000 0.472 63 L N 3.353 124.588 121.223 0.020 0.000 2.279 63 L HA 0.632 4.972 4.340 -0.000 0.000 0.262 63 L C 0.412 177.290 176.870 0.013 0.000 1.019 63 L CA -0.645 54.209 54.840 0.024 0.000 0.823 63 L CB 2.434 44.521 42.059 0.046 0.000 1.358 63 L HN 0.614 nan 8.230 nan 0.000 0.432 64 S N 0.201 115.910 115.700 0.016 0.000 2.513 64 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 64 S C -0.187 174.420 174.600 0.012 0.000 1.254 64 S CA -0.648 57.559 58.200 0.012 0.000 1.053 64 S CB 0.859 64.067 63.200 0.014 0.000 0.958 64 S HN 0.378 nan 8.310 nan 0.000 0.491 65 R N 0.978 121.482 120.500 0.007 0.000 2.643 65 R HA 0.391 4.731 4.340 -0.000 0.000 0.270 65 R C 1.456 177.762 176.300 0.012 0.000 1.061 65 R CA 0.825 56.928 56.100 0.006 0.000 1.107 65 R CB 0.095 30.395 30.300 0.000 0.000 0.999 65 R HN 1.007 nan 8.270 nan 0.000 0.460 66 G N 0.680 109.489 108.800 0.014 0.000 2.179 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 66 G C -0.116 174.799 174.900 0.024 0.000 0.977 66 G CA 0.112 45.222 45.100 0.018 0.000 0.641 66 G HN 0.422 nan 8.290 nan 0.000 0.533 67 V N 1.846 121.777 119.914 0.029 0.000 2.409 67 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 67 V C 0.761 176.886 176.094 0.051 0.000 1.020 67 V CA -0.219 62.103 62.300 0.036 0.000 0.848 67 V CB 1.675 33.516 31.823 0.031 0.000 0.990 67 V HN 0.939 nan 8.190 nan 0.000 0.430 68 S N 4.994 120.729 115.700 0.059 0.000 2.548 68 S HA 0.657 5.127 4.470 -0.000 0.000 0.277 68 S C -0.347 174.309 174.600 0.094 0.000 1.315 68 S CA -0.485 57.764 58.200 0.082 0.000 1.050 68 S CB 1.430 64.677 63.200 0.079 0.000 0.918 68 S HN 1.208 nan 8.310 nan 0.000 0.497 69 V N 0.902 120.895 119.914 0.131 0.000 2.769 69 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 69 V C -1.125 175.098 176.094 0.214 0.000 1.061 69 V CA -0.975 61.404 62.300 0.132 0.000 0.931 69 V CB 1.454 33.334 31.823 0.097 0.000 1.010 69 V HN 0.847 nan 8.190 nan 0.000 0.433 70 Q N 3.172 123.081 119.800 0.181 0.000 2.266 70 Q HA 0.835 5.175 4.340 -0.000 0.000 0.261 70 Q C -0.957 175.148 176.000 0.174 0.000 0.985 70 Q CA -0.331 55.612 55.803 0.233 0.000 0.873 70 Q CB 1.986 30.919 28.738 0.325 0.000 1.306 70 Q HN 1.003 nan 8.270 nan 0.000 0.447 71 Y N -2.384 117.947 120.300 0.051 0.000 2.713 71 Y HA 0.780 5.329 4.550 -0.000 0.000 0.335 71 Y C -1.265 174.694 175.900 0.098 0.000 1.222 71 Y CA -1.341 56.676 58.100 -0.139 0.000 1.061 71 Y CB 1.504 39.724 38.460 -0.400 0.000 1.314 71 Y HN 0.468 nan 8.280 nan 0.000 0.453 72 R N 0.542 121.201 120.500 0.265 0.000 2.808 72 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 72 R C -2.029 174.415 176.300 0.240 0.000 0.995 72 R CA -1.123 55.157 56.100 0.300 0.000 0.917 72 R CB 2.346 33.032 30.300 0.643 0.000 1.217 72 R HN 0.711 nan 8.270 nan 0.000 0.471 73 Y N 1.275 121.835 120.300 0.434 0.000 2.387 73 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 73 Y C -0.049 176.191 175.900 0.567 0.000 1.133 73 Y CA -0.510 57.814 58.100 0.374 0.000 1.152 73 Y CB 1.122 39.791 38.460 0.348 0.000 1.215 73 Y HN 0.441 nan 8.280 nan 0.000 0.466 74 F N -0.502 119.732 119.950 0.472 0.000 2.643 74 F HA 0.776 5.302 4.527 -0.000 0.000 0.314 74 F C -1.531 174.338 175.800 0.114 0.000 1.096 74 F CA -1.820 56.310 58.000 0.216 0.000 0.953 74 F CB 1.506 40.173 39.000 -0.555 0.000 1.345 74 F HN 0.376 nan 8.300 nan 0.000 0.468 75 K N 1.228 121.746 120.400 0.196 0.000 2.207 75 K HA 0.965 5.285 4.320 -0.000 0.000 0.255 75 K C -0.513 176.097 176.600 0.017 0.000 0.941 75 K CA -0.669 55.524 56.287 -0.157 0.000 0.825 75 K CB 1.989 34.181 32.500 -0.512 0.000 1.119 75 K HN 1.265 nan 8.250 nan 0.000 0.430 76 G N 0.904 109.654 108.800 -0.084 0.000 2.427 76 G HA2 0.256 4.216 3.960 -0.000 0.000 0.306 76 G HA3 0.256 4.216 3.960 -0.000 0.000 0.306 76 G C -2.092 172.753 174.900 -0.092 0.000 1.280 76 G CA -0.734 44.182 45.100 -0.305 0.000 0.837 76 G HN 0.365 nan 8.290 nan 0.000 0.482 77 Y N -0.276 119.886 120.300 -0.229 0.000 2.377 77 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 77 Y C -0.452 175.483 175.900 0.059 0.000 1.011 77 Y CA -1.776 56.320 58.100 -0.007 0.000 1.093 77 Y CB 1.677 40.118 38.460 -0.032 0.000 1.201 77 Y HN 0.335 nan 8.280 nan 0.000 0.455 78 F N 4.384 124.404 119.950 0.117 0.000 2.332 78 F HA 0.444 4.971 4.527 -0.000 0.000 0.368 78 F C -0.289 175.526 175.800 0.024 0.000 1.110 78 F CA -0.591 57.447 58.000 0.063 0.000 1.087 78 F CB 0.649 39.679 39.000 0.050 0.000 1.235 78 F HN 0.148 nan 8.300 nan 0.000 0.470 79 L N 2.191 123.474 121.223 0.098 0.000 2.399 79 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 79 L C 0.254 177.152 176.870 0.046 0.000 1.114 79 L CA -0.907 53.957 54.840 0.040 0.000 0.804 79 L CB 0.891 42.955 42.059 0.009 0.000 1.146 79 L HN 0.453 nan 8.230 nan 0.000 0.451 80 E N 2.607 122.820 120.200 0.022 0.000 2.398 80 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 80 E C -2.323 174.287 176.600 0.017 0.000 1.046 80 E CA -1.226 55.187 56.400 0.022 0.000 0.908 80 E CB 0.533 30.236 29.700 0.006 0.000 0.963 80 E HN 0.185 nan 8.360 nan 0.000 0.431 81 P HA -0.020 nan 4.420 nan 0.000 0.264 81 P C -0.316 176.989 177.300 0.008 0.000 1.193 81 P CA 0.268 63.377 63.100 0.015 0.000 0.763 81 P CB 0.610 32.320 31.700 0.017 0.000 0.810 82 K N 0.589 120.993 120.400 0.006 0.000 2.057 82 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 82 K C 0.974 177.576 176.600 0.004 0.000 1.050 82 K CA 1.257 57.546 56.287 0.004 0.000 0.935 82 K CB -0.154 32.348 32.500 0.003 0.000 0.715 82 K HN 0.628 nan 8.250 nan 0.000 0.439 83 T N -2.272 112.285 114.554 0.005 0.000 2.918 83 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 83 T C 0.302 175.006 174.700 0.006 0.000 1.026 83 T CA -0.850 61.253 62.100 0.005 0.000 1.031 83 T CB 1.165 70.036 68.868 0.005 0.000 1.046 83 T HN 0.066 nan 8.240 nan 0.000 0.479 84 I N 0.804 121.377 120.570 0.006 0.000 2.741 84 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 84 I C 1.749 177.870 176.117 0.008 0.000 1.192 84 I CA 0.266 61.570 61.300 0.007 0.000 1.426 84 I CB -1.475 36.528 38.000 0.005 0.000 1.367 84 I HN 1.811 nan 8.210 nan 0.000 0.563 85 G N 3.571 112.377 108.800 0.010 0.000 2.199 85 G HA2 0.050 4.010 3.960 -0.000 0.000 0.254 85 G HA3 0.050 4.010 3.960 -0.000 0.000 0.254 85 G C 0.958 175.866 174.900 0.013 0.000 0.982 85 G CA 0.486 45.592 45.100 0.011 0.000 0.632 85 G HN 2.528 nan 8.290 nan 0.000 0.529 86 G N 0.611 109.418 108.800 0.012 0.000 2.684 86 G HA2 0.543 4.503 3.960 -0.000 0.000 0.255 86 G HA3 0.543 4.503 3.960 -0.000 0.000 0.255 86 G C -1.293 173.617 174.900 0.017 0.000 1.219 86 G CA 0.052 45.159 45.100 0.013 0.000 0.901 86 G HN 0.406 nan 8.290 nan 0.000 0.548 87 P HA 0.255 nan 4.420 nan 0.000 0.281 87 P C -0.150 177.162 177.300 0.021 0.000 1.249 87 P CA -0.608 62.504 63.100 0.020 0.000 0.810 87 P CB 1.269 32.977 31.700 0.014 0.000 1.008 88 C N 2.884 122.205 119.300 0.035 0.000 2.629 88 C HA 0.176 4.635 4.460 -0.000 0.000 0.410 88 C C 0.594 175.578 174.990 -0.010 0.000 1.339 88 C CA -0.070 58.973 59.018 0.041 0.000 1.810 88 C CB -1.463 26.341 27.740 0.107 0.000 2.549 88 C HN 0.631 nan 8.230 nan 0.000 0.589 89 Q N 4.122 123.906 119.800 -0.027 0.000 2.243 89 Q HA 0.586 4.926 4.340 -0.000 0.000 0.252 89 Q C -1.114 174.794 176.000 -0.154 0.000 0.909 89 Q CA -0.428 55.332 55.803 -0.071 0.000 0.922 89 Q CB 1.246 29.961 28.738 -0.039 0.000 1.215 89 Q HN 0.776 nan 8.270 nan 0.000 0.427 90 V N 6.097 125.863 119.914 -0.247 0.000 2.417 90 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 90 V C -0.302 175.612 176.094 -0.300 0.000 1.024 90 V CA -0.589 61.455 62.300 -0.427 0.000 0.861 90 V CB 1.532 32.966 31.823 -0.648 0.000 0.985 90 V HN 0.719 nan 8.190 nan 0.000 0.436 91 I N 5.042 125.444 120.570 -0.280 0.000 2.382 91 I HA 0.350 4.519 4.170 -0.000 0.000 0.285 91 I C -0.227 175.589 176.117 -0.502 0.000 1.007 91 I CA -0.756 60.364 61.300 -0.299 0.000 1.142 91 I CB 1.848 39.747 38.000 -0.167 0.000 1.289 91 I HN 0.279 nan 8.210 nan 0.000 0.453 92 V N 6.240 125.835 119.914 -0.531 0.000 2.572 92 V HA 0.033 4.153 4.120 -0.000 0.000 0.291 92 V C 0.810 176.678 176.094 -0.377 0.000 1.039 92 V CA 0.360 62.264 62.300 -0.660 0.000 1.055 92 V CB 0.582 31.829 31.823 -0.960 0.000 0.969 92 V HN 0.751 nan 8.190 nan 0.000 0.482 93 H N 2.562 121.503 119.070 -0.214 0.000 2.506 93 H HA 0.325 4.881 4.556 -0.000 0.000 0.289 93 H C 0.789 176.078 175.328 -0.065 0.000 1.009 93 H CA 0.089 56.043 56.048 -0.158 0.000 1.303 93 H CB 0.741 30.376 29.762 -0.212 0.000 1.453 93 H HN 0.463 nan 8.280 nan 0.000 0.526 94 K N 0.413 120.869 120.400 0.093 0.000 2.589 94 K HA 0.070 4.390 4.320 -0.000 0.000 0.253 94 K C -2.031 174.756 176.600 0.311 0.000 0.974 94 K CA -0.457 55.953 56.287 0.206 0.000 0.835 94 K CB 1.271 33.939 32.500 0.280 0.000 1.272 94 K HN 0.027 nan 8.250 nan 0.000 0.444 95 W N 2.928 124.413 121.300 0.309 0.000 2.202 95 W HA 0.161 4.821 4.660 -0.000 0.000 0.332 95 W C 0.804 177.489 176.519 0.277 0.000 1.263 95 W CA -0.013 57.544 57.345 0.353 0.000 1.223 95 W CB 0.523 30.100 29.460 0.195 0.000 1.128 95 W HN 0.501 nan 8.180 nan 0.000 0.573 96 E N 0.926 121.374 120.200 0.412 0.000 2.502 96 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 96 E C -0.038 176.540 176.600 -0.037 0.000 0.974 96 E CA 0.348 56.573 56.400 -0.291 0.000 0.936 96 E CB 0.534 30.005 29.700 -0.382 0.000 0.926 96 E HN 0.302 nan 8.360 nan 0.000 0.459 97 T N 4.954 119.433 114.554 -0.126 0.000 4.219 97 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 97 T C -0.685 174.034 174.700 0.031 0.000 1.217 97 T CA 0.163 62.259 62.100 -0.007 0.000 1.145 97 T CB -0.560 68.306 68.868 -0.002 0.000 1.298 97 T HN 0.354 nan 8.240 nan 0.000 0.999 98 H N 1.470 120.503 119.070 -0.061 0.000 3.177 98 H HA 0.363 4.919 4.556 -0.000 0.000 0.314 98 H C 0.643 175.943 175.328 -0.048 0.000 1.059 98 H CA -0.646 55.370 56.048 -0.053 0.000 1.515 98 H CB 0.347 30.078 29.762 -0.052 0.000 1.672 98 H HN 0.229 nan 8.280 nan 0.000 0.514 99 L N 1.299 122.414 121.223 -0.180 0.000 2.012 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 99 L C 0.937 177.725 176.870 -0.137 0.000 1.073 99 L CA 1.131 55.887 54.840 -0.141 0.000 0.748 99 L CB -0.161 41.813 42.059 -0.143 0.000 0.891 99 L HN 0.600 nan 8.230 nan 0.000 0.431 100 Q N 0.320 120.015 119.800 -0.176 0.000 2.314 100 Q HA 0.230 4.570 4.340 -0.000 0.000 0.258 100 Q C -2.092 173.910 176.000 0.004 0.000 0.954 100 Q CA -1.879 53.863 55.803 -0.101 0.000 0.890 100 Q CB 0.883 29.559 28.738 -0.105 0.000 1.210 100 Q HN 0.001 nan 8.270 nan 0.000 0.410 101 P HA 0.019 nan 4.420 nan 0.000 0.266 101 P C -0.361 176.924 177.300 -0.025 0.000 1.195 101 P CA 0.281 63.394 63.100 0.022 0.000 0.768 101 P CB 0.550 32.297 31.700 0.078 0.000 0.838 102 R N 1.187 121.550 120.500 -0.228 0.000 2.694 102 R HA 0.478 4.818 4.340 -0.000 0.000 0.268 102 R C 0.282 176.350 176.300 -0.386 0.000 1.061 102 R CA 0.114 55.944 56.100 -0.450 0.000 1.133 102 R CB 0.358 30.044 30.300 -1.024 0.000 1.020 102 R HN 0.397 nan 8.270 nan 0.000 0.475 103 S N 1.688 117.329 115.700 -0.099 0.000 2.614 103 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 103 S C -1.198 173.533 174.600 0.218 0.000 1.161 103 S CA -0.838 57.430 58.200 0.114 0.000 0.969 103 S CB 0.648 63.901 63.200 0.087 0.000 1.059 103 S HN 0.485 nan 8.310 nan 0.000 0.482 104 I N 1.240 121.999 120.570 0.315 0.000 2.828 104 I HA 0.795 4.965 4.170 -0.000 0.000 0.302 104 I C -0.724 175.485 176.117 0.153 0.000 1.101 104 I CA -0.387 61.052 61.300 0.232 0.000 1.031 104 I CB 2.310 40.466 38.000 0.260 0.000 1.231 104 I HN 0.379 nan 8.210 nan 0.000 0.427 105 T N 4.437 119.046 114.554 0.092 0.000 2.833 105 T HA 0.534 4.883 4.350 -0.000 0.000 0.297 105 T C -2.661 172.057 174.700 0.029 0.000 1.015 105 T CA -0.993 61.144 62.100 0.060 0.000 0.963 105 T CB 1.112 70.010 68.868 0.050 0.000 0.955 105 T HN 0.476 nan 8.240 nan 0.000 0.449 106 P HA 0.267 nan 4.420 nan 0.000 0.267 106 P C 0.050 177.345 177.300 -0.009 0.000 1.205 106 P CA -0.176 62.913 63.100 -0.018 0.000 0.765 106 P CB 0.654 32.338 31.700 -0.026 0.000 0.828 107 L N 0.962 122.176 121.223 -0.015 0.000 2.966 107 L HA 0.275 4.614 4.340 -0.000 0.000 0.262 107 L C 0.748 177.611 176.870 -0.012 0.000 1.165 107 L CA 0.180 55.015 54.840 -0.008 0.000 0.978 107 L CB 0.220 42.277 42.059 -0.004 0.000 1.337 107 L HN 0.319 nan 8.230 nan 0.000 0.563 108 E N -0.762 119.426 120.200 -0.021 0.000 2.433 108 E HA 0.253 4.603 4.350 -0.000 0.000 0.273 108 E C 0.396 176.981 176.600 -0.025 0.000 0.950 108 E CA 0.193 56.581 56.400 -0.021 0.000 0.796 108 E CB 1.638 31.323 29.700 -0.024 0.000 1.330 108 E HN -0.098 nan 8.360 nan 0.000 0.455 109 S N -0.345 115.342 115.700 -0.022 0.000 2.447 109 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 109 S C 0.300 174.882 174.600 -0.029 0.000 1.006 109 S CA 0.791 58.978 58.200 -0.022 0.000 0.957 109 S CB 0.001 63.191 63.200 -0.016 0.000 0.773 109 S HN 0.418 nan 8.310 nan 0.000 0.507 110 E N 0.640 120.819 120.200 -0.036 0.000 2.274 110 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 110 E C -1.031 175.535 176.600 -0.058 0.000 0.891 110 E CA -0.547 55.826 56.400 -0.046 0.000 0.784 110 E CB 2.118 31.796 29.700 -0.036 0.000 1.225 110 E HN 0.571 nan 8.360 nan 0.000 0.412 111 I N -0.757 119.762 120.570 -0.085 0.000 2.865 111 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 111 I C -1.035 175.000 176.117 -0.136 0.000 1.140 111 I CA -1.185 60.054 61.300 -0.102 0.000 1.021 111 I CB 1.919 39.852 38.000 -0.112 0.000 1.233 111 I HN 0.391 nan 8.210 nan 0.000 0.427 112 I N 5.259 125.760 120.570 -0.114 0.000 2.362 112 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 112 I C -0.635 175.407 176.117 -0.124 0.000 0.994 112 I CA -0.662 60.568 61.300 -0.117 0.000 1.158 112 I CB 1.770 39.732 38.000 -0.063 0.000 1.315 112 I HN 0.384 nan 8.210 nan 0.000 0.451 113 I N 5.415 125.874 120.570 -0.186 0.000 2.307 113 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 113 I C -0.151 175.975 176.117 0.014 0.000 1.054 113 I CA -0.154 61.078 61.300 -0.113 0.000 1.218 113 I CB 0.722 38.571 38.000 -0.251 0.000 1.398 113 I HN 0.508 nan 8.210 nan 0.000 0.475 114 D N 5.608 126.027 120.400 0.031 0.000 2.441 114 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 114 D C 0.520 176.864 176.300 0.073 0.000 1.156 114 D CA -0.113 53.915 54.000 0.046 0.000 0.896 114 D CB 0.886 41.698 40.800 0.020 0.000 1.028 114 D HN 0.296 nan 8.370 nan 0.000 0.509 115 D N 2.907 123.372 120.400 0.109 0.000 2.336 115 D HA 0.143 4.783 4.640 -0.000 0.000 0.229 115 D C 1.483 177.789 176.300 0.009 0.000 1.061 115 D CA 0.642 54.709 54.000 0.112 0.000 0.875 115 D CB 0.368 41.341 40.800 0.288 0.000 0.904 115 D HN 0.719 nan 8.370 nan 0.000 0.525 116 G N 0.868 109.663 108.800 -0.008 0.000 2.559 116 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.282 116 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.282 116 G C -0.085 174.786 174.900 -0.047 0.000 1.177 116 G CA -0.356 44.734 45.100 -0.017 0.000 0.960 116 G HN 0.229 nan 8.290 nan 0.000 0.540 117 Q N 0.051 119.828 119.800 -0.037 0.000 2.312 117 Q HA 0.593 4.933 4.340 -0.000 0.000 0.263 117 Q C 0.632 176.608 176.000 -0.041 0.000 0.995 117 Q CA -0.638 55.149 55.803 -0.026 0.000 0.853 117 Q CB 1.884 30.635 28.738 0.021 0.000 1.300 117 Q HN 0.505 nan 8.270 nan 0.000 0.448 118 F N 1.899 121.702 119.950 -0.243 0.000 2.075 118 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 118 F C 1.166 176.940 175.800 -0.043 0.000 1.113 118 F CA 1.425 59.281 58.000 -0.241 0.000 1.218 118 F CB 0.012 38.750 39.000 -0.437 0.000 0.984 118 F HN 0.628 nan 8.300 nan 0.000 0.472 119 G N 0.206 109.138 108.800 0.221 0.000 2.572 119 G HA2 0.402 4.362 3.960 -0.000 0.000 0.261 119 G HA3 0.402 4.362 3.960 -0.000 0.000 0.261 119 G C -0.393 174.547 174.900 0.066 0.000 1.197 119 G CA -0.585 44.608 45.100 0.156 0.000 0.870 119 G HN 0.260 nan 8.290 nan 0.000 0.548 120 I N 0.000 120.605 120.570 0.058 0.000 2.984 120 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 120 I CA 0.000 61.325 61.300 0.042 0.000 1.566 120 I CB 0.000 38.021 38.000 0.035 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494