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 2x18_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTIVKEGWVQ KRGEYIKNWR PRYFLLKTDG SFIGYKEKPQ DVDLPYPLNN DATA SEQUENCE FSVAKCQLMK TERPKPNTFI IRCLQWTTVI ERTFHVDTPE EREEWTEAIQ DATA SEQUENCE AVADRLQRQE E 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.108 176.094 0.023 0.000 1.182 4 V CA 0.000 62.314 62.300 0.023 0.000 1.235 4 V CB 0.000 31.841 31.823 0.030 0.000 1.184 5 T N 1.376 115.943 114.554 0.023 0.000 2.907 5 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 5 T C -0.399 174.320 174.700 0.031 0.000 1.066 5 T CA -0.834 61.279 62.100 0.022 0.000 1.012 5 T CB 2.037 70.912 68.868 0.011 0.000 1.184 5 T HN 0.448 nan 8.240 nan 0.000 0.522 6 I N 2.228 122.818 120.570 0.033 0.000 2.396 6 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 6 I C 1.097 177.223 176.117 0.015 0.000 1.056 6 I CA -0.465 60.861 61.300 0.044 0.000 1.365 6 I CB 1.275 39.306 38.000 0.051 0.000 1.407 6 I HN 0.499 nan 8.210 nan 0.000 0.509 7 V N 5.270 125.191 119.914 0.011 0.000 2.500 7 V HA 0.049 4.169 4.120 -0.000 0.000 0.243 7 V C 0.634 176.672 176.094 -0.093 0.000 1.039 7 V CA 1.062 63.341 62.300 -0.034 0.000 1.053 7 V CB -0.287 31.517 31.823 -0.031 0.000 0.695 7 V HN 0.731 nan 8.190 nan 0.000 0.463 8 K N 0.438 120.780 120.400 -0.097 0.000 2.557 8 K HA 0.433 4.752 4.320 -0.000 0.000 0.261 8 K C -1.545 174.973 176.600 -0.137 0.000 0.932 8 K CA -0.574 55.547 56.287 -0.277 0.000 0.829 8 K CB 2.101 34.208 32.500 -0.656 0.000 1.358 8 K HN 0.438 nan 8.250 nan 0.000 0.430 9 E N 1.786 121.890 120.200 -0.161 0.000 2.383 9 E HA 0.811 5.161 4.350 -0.000 0.000 0.275 9 E C -0.600 175.931 176.600 -0.114 0.000 0.918 9 E CA -1.320 55.083 56.400 0.004 0.000 0.764 9 E CB 2.343 32.104 29.700 0.102 0.000 1.252 9 E HN 0.718 nan 8.360 nan 0.000 0.449 10 G N 0.633 109.250 108.800 -0.304 0.000 2.316 10 G HA2 0.218 4.178 3.960 -0.000 0.000 0.296 10 G HA3 0.218 4.178 3.960 -0.000 0.000 0.296 10 G C -2.071 172.598 174.900 -0.386 0.000 1.399 10 G CA -1.208 43.714 45.100 -0.298 0.000 0.833 10 G HN 0.427 nan 8.290 nan 0.000 0.565 11 W N 0.496 121.825 121.300 0.049 0.000 2.238 11 W HA 0.498 5.158 4.660 -0.000 0.000 0.321 11 W C 0.779 177.413 176.519 0.192 0.000 1.293 11 W CA 0.155 57.605 57.345 0.176 0.000 1.204 11 W CB 1.518 31.118 29.460 0.235 0.000 1.167 11 W HN 0.551 nan 8.180 nan 0.000 0.553 12 V N 0.560 120.740 119.914 0.444 0.000 3.078 12 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 12 V C -0.682 175.529 176.094 0.196 0.000 1.138 12 V CA -1.541 60.912 62.300 0.256 0.000 1.007 12 V CB 1.836 33.743 31.823 0.141 0.000 1.045 12 V HN 0.510 nan 8.190 nan 0.000 0.432 13 Q N 1.801 121.556 119.800 -0.075 0.000 2.256 13 Q HA 0.492 4.832 4.340 -0.000 0.000 0.254 13 Q C -0.848 175.193 176.000 0.068 0.000 0.916 13 Q CA -0.379 55.349 55.803 -0.125 0.000 0.932 13 Q CB 2.165 30.480 28.738 -0.704 0.000 1.207 13 Q HN 0.743 nan 8.270 nan 0.000 0.426 14 K N 2.672 123.173 120.400 0.168 0.000 2.345 14 K HA 0.319 4.638 4.320 -0.000 0.000 0.255 14 K C -0.661 175.905 176.600 -0.057 0.000 0.934 14 K CA -0.687 55.539 56.287 -0.101 0.000 0.801 14 K CB 1.286 33.676 32.500 -0.185 0.000 1.137 14 K HN 0.485 nan 8.250 nan 0.000 0.424 15 R N 1.674 121.953 120.500 -0.368 0.000 2.570 15 R HA 0.046 4.386 4.340 -0.000 0.000 0.277 15 R C 0.492 176.581 176.300 -0.352 0.000 1.039 15 R CA 0.134 55.902 56.100 -0.552 0.000 1.065 15 R CB 0.543 30.379 30.300 -0.774 0.000 0.964 15 R HN 0.822 nan 8.270 nan 0.000 0.428 16 G N 1.424 110.070 108.800 -0.258 0.000 2.554 16 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.238 16 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.238 16 G C 0.701 175.480 174.900 -0.202 0.000 1.259 16 G CA -0.428 44.579 45.100 -0.154 0.000 0.843 16 G HN 0.617 nan 8.290 nan 0.000 0.582 17 E N 0.937 121.033 120.200 -0.174 0.000 2.152 17 E HA -0.078 4.271 4.350 -0.000 0.000 0.192 17 E C 1.275 177.598 176.600 -0.463 0.000 0.983 17 E CA 1.343 57.533 56.400 -0.348 0.000 0.818 17 E CB 0.085 29.564 29.700 -0.369 0.000 0.758 17 E HN 0.773 nan 8.360 nan 0.000 0.467 18 Y N -0.834 119.395 120.300 -0.117 0.000 2.638 18 Y HA 0.295 4.845 4.550 -0.000 0.000 0.275 18 Y C 1.125 176.967 175.900 -0.097 0.000 1.122 18 Y CA -0.185 57.858 58.100 -0.096 0.000 1.266 18 Y CB 0.988 39.404 38.460 -0.073 0.000 1.317 18 Y HN -0.185 nan 8.280 nan 0.000 0.501 19 I N 0.359 120.961 120.570 0.053 0.000 2.441 19 I HA 0.316 4.485 4.170 -0.000 0.000 0.295 19 I C 1.190 177.248 176.117 -0.099 0.000 0.994 19 I CA -0.386 60.904 61.300 -0.017 0.000 1.144 19 I CB 1.828 39.826 38.000 -0.004 0.000 1.314 19 I HN 0.027 nan 8.210 nan 0.000 0.445 20 K N 4.471 124.793 120.400 -0.130 0.000 2.281 20 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 20 K C 0.680 177.084 176.600 -0.326 0.000 1.046 20 K CA 1.420 57.574 56.287 -0.222 0.000 0.938 20 K CB -1.260 31.129 32.500 -0.186 0.000 0.737 20 K HN 0.842 nan 8.250 nan 0.000 0.458 21 N N -0.549 118.023 118.700 -0.213 0.000 2.344 21 N HA 0.031 4.770 4.740 -0.000 0.000 0.236 21 N C -0.692 174.708 175.510 -0.183 0.000 1.279 21 N CA -0.366 52.577 53.050 -0.178 0.000 0.882 21 N CB 0.002 38.472 38.487 -0.028 0.000 1.110 21 N HN 0.491 nan 8.380 nan 0.000 0.436 22 W N -0.110 121.193 121.300 0.005 0.000 2.365 22 W HA 0.472 5.132 4.660 -0.000 0.000 0.316 22 W C 0.648 177.172 176.519 0.008 0.000 1.164 22 W CA -0.747 56.601 57.345 0.006 0.000 1.204 22 W CB 0.977 30.483 29.460 0.077 0.000 1.213 22 W HN 0.114 nan 8.180 nan 0.000 0.539 23 R N 2.409 123.062 120.500 0.254 0.000 2.808 23 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 23 R C -2.736 173.681 176.300 0.196 0.000 0.995 23 R CA -2.434 53.774 56.100 0.180 0.000 0.917 23 R CB 1.159 31.535 30.300 0.127 0.000 1.217 23 R HN 0.115 nan 8.270 nan 0.000 0.471 24 P HA 0.322 nan 4.420 nan 0.000 0.275 24 P C -0.623 176.932 177.300 0.426 0.000 1.227 24 P CA -0.320 62.962 63.100 0.304 0.000 0.781 24 P CB 0.782 32.618 31.700 0.227 0.000 0.906 25 R N 2.081 122.896 120.500 0.526 0.000 2.698 25 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 25 R C -1.410 175.045 176.300 0.258 0.000 1.001 25 R CA -0.786 55.550 56.100 0.394 0.000 0.896 25 R CB 1.618 32.170 30.300 0.419 0.000 1.218 25 R HN 0.494 nan 8.270 nan 0.000 0.462 26 Y N 1.947 122.063 120.300 -0.307 0.000 2.353 26 Y HA 0.434 4.984 4.550 -0.000 0.000 0.340 26 Y C -1.018 174.739 175.900 -0.238 0.000 0.972 26 Y CA -0.447 57.324 58.100 -0.549 0.000 1.157 26 Y CB 0.627 38.471 38.460 -1.026 0.000 1.157 26 Y HN 0.446 nan 8.280 nan 0.000 0.495 27 F N 5.401 125.103 119.950 -0.415 0.000 2.492 27 F HA 0.578 5.105 4.527 -0.000 0.000 0.327 27 F C -1.219 174.564 175.800 -0.028 0.000 1.079 27 F CA -0.831 56.999 58.000 -0.283 0.000 0.967 27 F CB 1.409 40.032 39.000 -0.630 0.000 1.169 27 F HN 0.236 nan 8.300 nan 0.000 0.472 28 L N 3.985 125.356 121.223 0.247 0.000 2.356 28 L HA 0.497 4.837 4.340 -0.000 0.000 0.277 28 L C -1.116 176.056 176.870 0.505 0.000 0.996 28 L CA -0.607 54.443 54.840 0.350 0.000 0.822 28 L CB 1.617 43.827 42.059 0.252 0.000 1.256 28 L HN 0.405 nan 8.230 nan 0.000 0.413 29 L N 4.310 125.865 121.223 0.552 0.000 2.282 29 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 29 L C -0.486 176.508 176.870 0.206 0.000 1.033 29 L CA 0.031 55.130 54.840 0.433 0.000 0.807 29 L CB 0.614 42.866 42.059 0.322 0.000 1.209 29 L HN 0.505 nan 8.230 nan 0.000 0.423 30 K N 1.978 122.472 120.400 0.157 0.000 2.221 30 K HA 0.382 4.702 4.320 -0.000 0.000 0.243 30 K C 0.960 177.596 176.600 0.060 0.000 0.968 30 K CA 0.050 56.394 56.287 0.095 0.000 0.846 30 K CB 1.660 34.215 32.500 0.091 0.000 1.141 30 K HN 0.735 nan 8.250 nan 0.000 0.434 31 T N -2.250 112.328 114.554 0.039 0.000 2.946 31 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 31 T C 1.040 175.757 174.700 0.028 0.000 1.104 31 T CA 1.588 63.702 62.100 0.024 0.000 1.114 31 T CB -0.371 68.506 68.868 0.016 0.000 0.867 31 T HN 0.698 nan 8.240 nan 0.000 0.513 32 D N 0.756 121.179 120.400 0.039 0.000 2.328 32 D HA 0.248 4.887 4.640 -0.000 0.000 0.226 32 D C 1.616 177.946 176.300 0.051 0.000 1.066 32 D CA 0.438 54.462 54.000 0.041 0.000 0.861 32 D CB -0.731 40.094 40.800 0.043 0.000 0.912 32 D HN 0.573 nan 8.370 nan 0.000 0.521 33 G N -0.156 108.676 108.800 0.054 0.000 2.176 33 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 33 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 33 G C 0.284 175.244 174.900 0.100 0.000 0.979 33 G CA 0.212 45.351 45.100 0.066 0.000 0.641 33 G HN 0.481 nan 8.290 nan 0.000 0.530 34 S N 0.406 116.166 115.700 0.099 0.000 2.549 34 S HA 0.592 5.062 4.470 -0.000 0.000 0.279 34 S C -0.598 174.100 174.600 0.164 0.000 1.321 34 S CA -0.131 58.131 58.200 0.104 0.000 1.054 34 S CB 1.652 64.896 63.200 0.074 0.000 0.899 34 S HN 0.734 nan 8.310 nan 0.000 0.497 35 F N 3.112 122.961 119.950 -0.168 0.000 2.500 35 F HA 0.568 5.095 4.527 -0.000 0.000 0.349 35 F C -1.037 174.600 175.800 -0.271 0.000 1.127 35 F CA -1.773 56.102 58.000 -0.208 0.000 0.998 35 F CB 0.299 39.053 39.000 -0.410 0.000 1.237 35 F HN 0.450 nan 8.300 nan 0.000 0.439 36 I N 4.646 125.104 120.570 -0.186 0.000 2.433 36 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 36 I C 0.314 175.865 176.117 -0.942 0.000 1.001 36 I CA -0.811 60.227 61.300 -0.436 0.000 1.119 36 I CB 1.964 39.835 38.000 -0.215 0.000 1.289 36 I HN 0.663 nan 8.210 nan 0.000 0.438 37 G N 4.931 112.872 108.800 -1.431 0.000 2.482 37 G HA2 0.713 4.673 3.960 -0.000 0.000 0.317 37 G HA3 0.713 4.673 3.960 -0.000 0.000 0.317 37 G C -1.700 172.551 174.900 -1.081 0.000 1.241 37 G CA -0.308 43.671 45.100 -1.867 0.000 0.967 37 G HN 0.417 nan 8.290 nan 0.000 0.482 38 Y N -0.475 119.541 120.300 -0.474 0.000 2.576 38 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 38 Y C 1.385 177.216 175.900 -0.114 0.000 1.018 38 Y CA -0.493 57.473 58.100 -0.224 0.000 1.050 38 Y CB 2.140 40.492 38.460 -0.180 0.000 1.280 38 Y HN 0.592 nan 8.280 nan 0.000 0.474 39 K N 0.483 120.963 120.400 0.134 0.000 2.365 39 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 39 K C 0.059 176.830 176.600 0.285 0.000 1.045 39 K CA 1.384 57.781 56.287 0.184 0.000 0.962 39 K CB -0.249 32.334 32.500 0.140 0.000 0.759 39 K HN 0.812 nan 8.250 nan 0.000 0.469 40 E N -1.186 119.121 120.200 0.178 0.000 2.429 40 E HA 0.274 4.623 4.350 -0.000 0.000 0.276 40 E C -1.443 175.030 176.600 -0.212 0.000 0.953 40 E CA -1.026 55.479 56.400 0.174 0.000 0.787 40 E CB 2.022 31.803 29.700 0.135 0.000 1.307 40 E HN 0.249 nan 8.360 nan 0.000 0.458 41 K N 2.872 123.035 120.400 -0.395 0.000 2.436 41 K HA 0.094 4.413 4.320 -0.000 0.000 0.282 41 K C -2.114 174.131 176.600 -0.591 0.000 1.044 41 K CA -1.045 54.656 56.287 -0.978 0.000 1.028 41 K CB 0.271 32.237 32.500 -0.890 0.000 0.919 41 K HN 0.136 nan 8.250 nan 0.000 0.474 42 P HA 0.003 nan 4.420 nan 0.000 0.276 42 P C -0.988 176.091 177.300 -0.369 0.000 1.243 42 P CA -0.213 62.535 63.100 -0.587 0.000 0.768 42 P CB 1.265 32.364 31.700 -1.002 0.000 0.856 43 Q N 1.976 121.630 119.800 -0.244 0.000 2.392 43 Q HA 0.004 4.344 4.340 -0.000 0.000 0.262 43 Q C 1.239 177.141 176.000 -0.163 0.000 1.003 43 Q CA -0.048 55.658 55.803 -0.161 0.000 0.888 43 Q CB 0.101 28.779 28.738 -0.100 0.000 1.260 43 Q HN 0.496 nan 8.270 nan 0.000 0.435 44 D N 0.553 120.880 120.400 -0.121 0.000 2.133 44 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 44 D C 1.774 178.029 176.300 -0.075 0.000 1.001 44 D CA 1.546 55.488 54.000 -0.096 0.000 0.844 44 D CB -0.294 40.468 40.800 -0.063 0.000 0.944 44 D HN 0.377 nan 8.370 nan 0.000 0.447 45 V N 1.387 121.265 119.914 -0.060 0.000 2.453 45 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 45 V C 1.105 177.180 176.094 -0.031 0.000 1.068 45 V CA 2.087 64.365 62.300 -0.038 0.000 1.070 45 V CB -0.157 31.648 31.823 -0.030 0.000 0.664 45 V HN 0.108 nan 8.190 nan 0.000 0.461 46 D N -0.925 119.442 120.400 -0.055 0.000 2.350 46 D HA 0.092 4.732 4.640 -0.000 0.000 0.213 46 D C 2.021 178.337 176.300 0.027 0.000 1.031 46 D CA 0.231 54.219 54.000 -0.019 0.000 0.861 46 D CB 0.243 41.021 40.800 -0.037 0.000 0.926 46 D HN 0.427 nan 8.370 nan 0.000 0.520 47 L N 1.150 122.344 121.223 -0.048 0.000 2.081 47 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 47 L C -0.511 176.466 176.870 0.180 0.000 1.080 47 L CA 1.377 56.230 54.840 0.022 0.000 0.754 47 L CB -1.412 40.625 42.059 -0.037 0.000 0.893 47 L HN 0.039 nan 8.230 nan 0.000 0.433 48 P HA -0.127 nan 4.420 nan 0.000 0.237 48 P C 0.152 177.496 177.300 0.074 0.000 1.178 48 P CA 1.208 64.354 63.100 0.077 0.000 0.766 48 P CB -0.187 31.538 31.700 0.041 0.000 0.876 49 Y N 0.259 120.628 120.300 0.115 0.000 2.635 49 Y HA 0.448 4.998 4.550 -0.000 0.000 0.373 49 Y C -2.268 173.645 175.900 0.022 0.000 1.000 49 Y CA -2.897 55.240 58.100 0.062 0.000 1.219 49 Y CB -0.612 37.882 38.460 0.056 0.000 1.294 49 Y HN 0.005 nan 8.280 nan 0.000 0.612 50 P HA 0.255 nan 4.420 nan 0.000 0.272 50 P C 0.918 178.007 177.300 -0.352 0.000 1.230 50 P CA -0.148 62.570 63.100 -0.636 0.000 0.788 50 P CB 1.997 33.206 31.700 -0.818 0.000 0.949 51 L N 0.698 121.694 121.223 -0.379 0.000 2.127 51 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 51 L C 0.651 177.416 176.870 -0.174 0.000 1.080 51 L CA 1.230 55.951 54.840 -0.198 0.000 0.768 51 L CB -0.518 41.458 42.059 -0.137 0.000 0.924 51 L HN 0.421 nan 8.230 nan 0.000 0.444 52 N N 0.042 118.575 118.700 -0.279 0.000 2.284 52 N HA 0.355 5.095 4.740 -0.000 0.000 0.300 52 N C -0.852 174.542 175.510 -0.193 0.000 1.047 52 N CA -0.475 52.503 53.050 -0.121 0.000 0.821 52 N CB 1.244 39.750 38.487 0.031 0.000 1.337 52 N HN -0.110 nan 8.380 nan 0.000 0.482 53 N N 2.067 120.762 118.700 -0.008 0.000 2.629 53 N HA 0.316 5.056 4.740 -0.000 0.000 0.277 53 N C -2.020 173.575 175.510 0.141 0.000 1.188 53 N CA -0.535 52.484 53.050 -0.051 0.000 0.835 53 N CB 0.478 38.929 38.487 -0.059 0.000 1.420 53 N HN 0.515 nan 8.380 nan 0.000 0.542 54 F N -0.124 119.898 119.950 0.119 0.000 2.664 54 F HA 0.717 5.244 4.527 -0.000 0.000 0.317 54 F C -0.101 175.883 175.800 0.306 0.000 1.108 54 F CA -1.114 56.994 58.000 0.181 0.000 0.957 54 F CB 1.163 40.208 39.000 0.075 0.000 1.365 54 F HN 0.110 nan 8.300 nan 0.000 0.475 55 S N 0.136 116.180 115.700 0.573 0.000 2.525 55 S HA 0.525 4.995 4.470 -0.000 0.000 0.290 55 S C 0.300 175.207 174.600 0.512 0.000 1.152 55 S CA -0.181 58.259 58.200 0.399 0.000 1.072 55 S CB 1.474 64.845 63.200 0.284 0.000 1.027 55 S HN 1.285 nan 8.310 nan 0.000 0.500 56 V N 2.718 122.816 119.914 0.308 0.000 3.596 56 V HA 0.560 4.680 4.120 -0.000 0.000 0.289 56 V C 0.866 177.007 176.094 0.080 0.000 1.336 56 V CA 0.092 62.525 62.300 0.221 0.000 1.137 56 V CB -1.104 30.774 31.823 0.091 0.000 0.966 56 V HN 0.892 nan 8.190 nan 0.000 0.428 57 A N 1.243 124.111 122.820 0.081 0.000 2.567 57 A HA 0.297 4.617 4.320 -0.000 0.000 0.240 57 A C 1.143 178.713 177.584 -0.024 0.000 1.053 57 A CA 0.722 52.775 52.037 0.027 0.000 0.755 57 A CB -0.405 18.619 19.000 0.040 0.000 0.978 57 A HN 0.738 nan 8.150 nan 0.000 0.507 58 K N -0.364 120.013 120.400 -0.038 0.000 3.088 58 K HA -0.227 4.093 4.320 -0.000 0.000 0.273 58 K C 0.423 176.959 176.600 -0.107 0.000 1.111 58 K CA 0.750 56.999 56.287 -0.064 0.000 0.803 58 K CB -2.906 29.555 32.500 -0.065 0.000 1.226 58 K HN 1.123 nan 8.250 nan 0.000 0.485 59 C N -0.238 119.002 119.300 -0.100 0.000 2.580 59 C HA 0.409 4.869 4.460 -0.000 0.000 0.371 59 C C 0.595 175.529 174.990 -0.092 0.000 1.308 59 C CA -0.888 58.046 59.018 -0.140 0.000 2.428 59 C CB 1.015 28.700 27.740 -0.092 0.000 2.529 59 C HN 0.256 nan 8.230 nan 0.000 0.657 60 Q N 1.213 120.957 119.800 -0.094 0.000 2.306 60 Q HA 0.711 5.051 4.340 -0.000 0.000 0.265 60 Q C -0.962 175.040 176.000 0.003 0.000 1.022 60 Q CA -0.323 55.455 55.803 -0.042 0.000 0.853 60 Q CB 2.137 30.849 28.738 -0.044 0.000 1.327 60 Q HN 0.817 nan 8.270 nan 0.000 0.449 61 L N 2.053 123.293 121.223 0.028 0.000 2.386 61 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 61 L C -0.520 176.399 176.870 0.081 0.000 0.993 61 L CA -0.577 54.308 54.840 0.076 0.000 0.819 61 L CB 1.735 43.829 42.059 0.058 0.000 1.294 61 L HN 0.368 nan 8.230 nan 0.000 0.414 62 M N 2.407 122.082 119.600 0.125 0.000 2.457 62 M HA 0.476 4.956 4.480 -0.000 0.000 0.300 62 M C -1.169 175.229 176.300 0.163 0.000 1.141 62 M CA -0.691 54.678 55.300 0.114 0.000 0.901 62 M CB 2.667 35.323 32.600 0.094 0.000 1.687 62 M HN 0.458 nan 8.290 nan 0.000 0.449 63 K N 1.685 122.167 120.400 0.135 0.000 2.292 63 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 63 K C -0.356 176.318 176.600 0.123 0.000 0.940 63 K CA -0.514 55.868 56.287 0.159 0.000 0.811 63 K CB 2.276 34.853 32.500 0.129 0.000 1.120 63 K HN 0.833 nan 8.250 nan 0.000 0.428 64 T N -1.454 113.181 114.554 0.134 0.000 2.841 64 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 64 T C -0.005 174.750 174.700 0.092 0.000 1.166 64 T CA -0.843 61.317 62.100 0.100 0.000 1.007 64 T CB 1.734 70.661 68.868 0.097 0.000 1.253 64 T HN 0.385 nan 8.240 nan 0.000 0.511 65 E N -0.035 120.203 120.200 0.064 0.000 2.601 65 E HA 0.262 4.611 4.350 -0.000 0.000 0.219 65 E C -0.090 176.525 176.600 0.025 0.000 0.964 65 E CA -0.228 56.197 56.400 0.042 0.000 1.050 65 E CB 0.672 30.392 29.700 0.033 0.000 1.068 65 E HN 0.379 nan 8.360 nan 0.000 0.496 66 R N 0.940 121.464 120.500 0.040 0.000 2.621 66 R HA 0.307 4.647 4.340 -0.000 0.000 0.284 66 R C -1.817 174.522 176.300 0.065 0.000 0.998 66 R CA -1.451 54.671 56.100 0.036 0.000 0.895 66 R CB 1.282 31.600 30.300 0.030 0.000 1.195 66 R HN -0.149 nan 8.270 nan 0.000 0.450 67 P HA -0.008 nan 4.420 nan 0.000 0.223 67 P C -0.270 177.033 177.300 0.005 0.000 1.151 67 P CA 0.873 64.011 63.100 0.063 0.000 0.787 67 P CB 0.665 32.431 31.700 0.110 0.000 0.788 68 K N 0.773 121.153 120.400 -0.032 0.000 2.221 68 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 68 K C -2.638 173.862 176.600 -0.166 0.000 0.944 68 K CA -2.618 53.515 56.287 -0.256 0.000 0.823 68 K CB 1.332 33.352 32.500 -0.801 0.000 1.113 68 K HN -0.066 nan 8.250 nan 0.000 0.431 69 P HA 0.016 nan 4.420 nan 0.000 0.268 69 P C -0.464 176.833 177.300 -0.004 0.000 1.208 69 P CA 0.073 63.146 63.100 -0.046 0.000 0.777 69 P CB 0.285 31.965 31.700 -0.033 0.000 0.875 70 N N -1.997 116.747 118.700 0.074 0.000 2.758 70 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 70 N C -0.702 174.950 175.510 0.236 0.000 1.076 70 N CA 1.007 54.150 53.050 0.155 0.000 0.696 70 N CB -2.315 36.265 38.487 0.155 0.000 0.979 70 N HN 0.385 nan 8.380 nan 0.000 0.550 71 T N 1.140 115.818 114.554 0.208 0.000 2.882 71 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 71 T C 0.288 175.197 174.700 0.348 0.000 0.992 71 T CA -0.509 61.743 62.100 0.254 0.000 1.076 71 T CB 0.695 69.687 68.868 0.207 0.000 0.961 71 T HN 0.273 nan 8.240 nan 0.000 0.490 72 F N 1.010 121.103 119.950 0.238 0.000 2.563 72 F HA 0.871 5.398 4.527 -0.000 0.000 0.316 72 F C -1.120 174.847 175.800 0.279 0.000 1.076 72 F CA -1.548 56.574 58.000 0.204 0.000 0.921 72 F CB 1.022 40.107 39.000 0.143 0.000 1.209 72 F HN 0.306 nan 8.300 nan 0.000 0.462 73 I N 3.751 124.527 120.570 0.344 0.000 2.498 73 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 73 I C -0.862 175.430 176.117 0.292 0.000 1.032 73 I CA -0.726 60.725 61.300 0.252 0.000 1.073 73 I CB 2.185 40.278 38.000 0.155 0.000 1.251 73 I HN 0.569 nan 8.210 nan 0.000 0.426 74 I N 5.745 126.521 120.570 0.344 0.000 2.377 74 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 74 I C -0.243 176.029 176.117 0.258 0.000 0.987 74 I CA -0.639 60.856 61.300 0.324 0.000 1.185 74 I CB 1.532 39.836 38.000 0.507 0.000 1.341 74 I HN 0.474 nan 8.210 nan 0.000 0.455 75 R N 4.461 124.962 120.500 0.002 0.000 2.575 75 R HA 0.694 5.034 4.340 -0.000 0.000 0.293 75 R C -1.667 174.316 176.300 -0.530 0.000 0.983 75 R CA -0.471 55.530 56.100 -0.166 0.000 0.887 75 R CB 2.198 32.461 30.300 -0.061 0.000 1.184 75 R HN 0.630 nan 8.270 nan 0.000 0.445 76 C N 2.660 121.358 119.300 -1.002 0.000 2.712 76 C HA 0.253 4.713 4.460 -0.000 0.000 0.308 76 C C 1.548 176.184 174.990 -0.590 0.000 1.201 76 C CA -0.738 57.705 59.018 -0.958 0.000 1.554 76 C CB 1.512 28.332 27.740 -1.533 0.000 2.117 76 C HN 0.950 nan 8.230 nan 0.000 0.480 77 L N 2.667 123.689 121.223 -0.335 0.000 2.042 77 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 77 L C 2.524 179.337 176.870 -0.096 0.000 1.076 77 L CA 2.181 56.923 54.840 -0.163 0.000 0.749 77 L CB -0.355 41.637 42.059 -0.111 0.000 0.893 77 L HN 0.880 nan 8.230 nan 0.000 0.432 78 Q N -1.800 117.940 119.800 -0.101 0.000 2.444 78 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 78 Q C -0.150 175.973 176.000 0.204 0.000 0.948 78 Q CA 0.166 55.995 55.803 0.042 0.000 0.946 78 Q CB -0.624 28.154 28.738 0.067 0.000 1.027 78 Q HN 0.526 nan 8.270 nan 0.000 0.513 79 W N 3.342 124.625 121.300 -0.029 0.000 1.664 79 W HA 0.228 4.888 4.660 -0.000 0.000 0.428 79 W C 0.901 177.381 176.519 -0.065 0.000 0.726 79 W CA -0.028 57.281 57.345 -0.059 0.000 1.774 79 W CB -0.633 28.772 29.460 -0.092 0.000 1.801 79 W HN 0.185 nan 8.180 nan 0.000 0.243 80 T N -3.968 110.668 114.554 0.136 0.000 3.088 80 T HA -0.068 4.281 4.350 -0.000 0.000 0.259 80 T C 1.410 176.122 174.700 0.020 0.000 1.122 80 T CA 1.220 63.356 62.100 0.061 0.000 1.095 80 T CB 0.197 69.090 68.868 0.042 0.000 0.930 80 T HN 0.045 nan 8.240 nan 0.000 0.508 81 T N 2.288 116.839 114.554 -0.005 0.000 2.837 81 T HA 0.058 4.407 4.350 -0.000 0.000 0.248 81 T C 2.231 176.875 174.700 -0.093 0.000 1.033 81 T CA 1.208 63.272 62.100 -0.060 0.000 1.150 81 T CB -0.335 68.470 68.868 -0.104 0.000 0.865 81 T HN 0.421 nan 8.240 nan 0.000 0.425 82 V N -0.178 119.663 119.914 -0.122 0.000 2.788 82 V HA 0.135 4.255 4.120 -0.000 0.000 0.251 82 V C 1.604 177.657 176.094 -0.067 0.000 1.068 82 V CA 0.741 62.944 62.300 -0.162 0.000 1.090 82 V CB -0.844 30.801 31.823 -0.296 0.000 0.710 82 V HN 0.479 nan 8.190 nan 0.000 0.467 83 I N -0.444 120.145 120.570 0.031 0.000 4.519 83 I HA -0.323 3.847 4.170 -0.000 0.000 0.056 83 I C 0.616 176.834 176.117 0.168 0.000 0.610 83 I CA 2.376 63.724 61.300 0.079 0.000 0.951 83 I CB -1.285 36.725 38.000 0.017 0.000 0.858 83 I HN 0.907 nan 8.210 nan 0.000 0.164 84 E N 1.582 121.848 120.200 0.110 0.000 2.390 84 E HA 0.768 5.118 4.350 -0.000 0.000 0.277 84 E C -0.878 175.732 176.600 0.016 0.000 0.939 84 E CA -1.121 55.379 56.400 0.167 0.000 0.769 84 E CB 2.145 31.897 29.700 0.087 0.000 1.251 84 E HN 0.259 nan 8.360 nan 0.000 0.450 85 R N 0.769 121.309 120.500 0.066 0.000 2.562 85 R HA 0.536 4.876 4.340 -0.000 0.000 0.298 85 R C -1.061 175.156 176.300 -0.138 0.000 0.961 85 R CA -0.750 55.241 56.100 -0.182 0.000 0.881 85 R CB 2.437 32.544 30.300 -0.323 0.000 1.159 85 R HN 0.551 nan 8.270 nan 0.000 0.450 86 T N 3.117 117.388 114.554 -0.472 0.000 2.848 86 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 86 T C -0.984 173.354 174.700 -0.602 0.000 0.995 86 T CA -0.490 61.411 62.100 -0.332 0.000 0.970 86 T CB 0.746 69.473 68.868 -0.234 0.000 0.976 86 T HN 0.263 nan 8.240 nan 0.000 0.441 87 F N 2.437 122.245 119.950 -0.236 0.000 2.576 87 F HA 0.562 5.088 4.527 -0.000 0.000 0.313 87 F C 0.380 176.066 175.800 -0.189 0.000 1.078 87 F CA -1.036 56.736 58.000 -0.380 0.000 0.921 87 F CB 1.929 40.143 39.000 -1.311 0.000 1.232 87 F HN 0.644 nan 8.300 nan 0.000 0.459 88 H N 0.175 119.226 119.070 -0.033 0.000 2.930 88 H HA 0.835 5.391 4.556 -0.000 0.000 0.371 88 H C -1.780 173.561 175.328 0.022 0.000 1.169 88 H CA -1.048 54.951 56.048 -0.082 0.000 1.157 88 H CB 1.452 31.018 29.762 -0.326 0.000 1.789 88 H HN 0.626 nan 8.280 nan 0.000 0.547 89 V N -0.233 119.822 119.914 0.236 0.000 3.155 89 V HA 0.294 4.414 4.120 -0.000 0.000 0.313 89 V C 0.355 176.574 176.094 0.210 0.000 1.162 89 V CA -0.608 61.826 62.300 0.224 0.000 1.048 89 V CB 1.857 33.896 31.823 0.360 0.000 1.092 89 V HN 0.916 nan 8.190 nan 0.000 0.447 90 D N 0.543 121.045 120.400 0.170 0.000 2.323 90 D HA 0.126 4.765 4.640 -0.000 0.000 0.209 90 D C 0.739 177.103 176.300 0.106 0.000 0.973 90 D CA 1.438 55.512 54.000 0.124 0.000 0.874 90 D CB 0.188 41.046 40.800 0.096 0.000 0.930 90 D HN 1.081 nan 8.370 nan 0.000 0.521 91 T N -4.245 110.383 114.554 0.122 0.000 2.896 91 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 91 T C -2.283 172.481 174.700 0.106 0.000 1.108 91 T CA -1.582 60.574 62.100 0.094 0.000 1.004 91 T CB 2.183 71.096 68.868 0.075 0.000 1.159 91 T HN -0.352 nan 8.240 nan 0.000 0.499 92 P HA 0.004 nan 4.420 nan 0.000 0.219 92 P C 1.000 178.341 177.300 0.068 0.000 1.150 92 P CA 1.029 64.177 63.100 0.080 0.000 0.814 92 P CB 0.191 31.925 31.700 0.057 0.000 0.787 93 E N 0.113 120.344 120.200 0.050 0.000 2.077 93 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 93 E C 2.099 178.712 176.600 0.022 0.000 0.989 93 E CA 1.181 57.597 56.400 0.026 0.000 0.800 93 E CB -0.666 29.044 29.700 0.017 0.000 0.746 93 E HN 0.243 nan 8.360 nan 0.000 0.452 94 E N 0.776 121.012 120.200 0.060 0.000 2.077 94 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 94 E C 1.997 178.686 176.600 0.148 0.000 0.989 94 E CA 1.114 57.563 56.400 0.081 0.000 0.800 94 E CB 0.007 29.803 29.700 0.161 0.000 0.746 94 E HN 0.055 nan 8.360 nan 0.000 0.452 95 R N 0.281 120.896 120.500 0.192 0.000 2.081 95 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 95 R C 2.014 178.325 176.300 0.019 0.000 1.131 95 R CA 1.834 58.055 56.100 0.201 0.000 0.960 95 R CB -0.221 30.218 30.300 0.232 0.000 0.856 95 R HN 0.126 nan 8.270 nan 0.000 0.436 96 E N 0.773 120.979 120.200 0.009 0.000 2.106 96 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 96 E C 1.666 178.210 176.600 -0.093 0.000 0.984 96 E CA 1.466 57.843 56.400 -0.040 0.000 0.806 96 E CB 0.035 29.723 29.700 -0.020 0.000 0.750 96 E HN 0.387 nan 8.360 nan 0.000 0.458 97 E N -0.754 119.375 120.200 -0.118 0.000 2.070 97 E HA -0.224 4.125 4.350 -0.000 0.000 0.197 97 E C 1.958 178.390 176.600 -0.279 0.000 1.004 97 E CA 1.420 57.692 56.400 -0.214 0.000 0.805 97 E CB -0.363 29.166 29.700 -0.286 0.000 0.744 97 E HN 0.441 nan 8.360 nan 0.000 0.451 98 W N 0.764 121.883 121.300 -0.301 0.000 2.379 98 W HA -0.175 4.485 4.660 -0.000 0.000 0.307 98 W C 2.982 179.176 176.519 -0.542 0.000 1.200 98 W CA 1.704 58.762 57.345 -0.478 0.000 1.297 98 W CB -0.488 28.475 29.460 -0.829 0.000 1.140 98 W HN 0.163 nan 8.180 nan 0.000 0.507 99 T N -2.148 112.226 114.554 -0.300 0.000 2.867 99 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 99 T C 1.341 175.957 174.700 -0.139 0.000 1.057 99 T CA 1.491 63.449 62.100 -0.237 0.000 1.136 99 T CB -0.482 68.282 68.868 -0.174 0.000 0.874 99 T HN 0.196 nan 8.240 nan 0.000 0.466 100 E N 1.627 121.753 120.200 -0.124 0.000 2.051 100 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 100 E C 2.655 179.191 176.600 -0.106 0.000 0.991 100 E CA 1.158 57.498 56.400 -0.100 0.000 0.799 100 E CB -0.407 29.236 29.700 -0.095 0.000 0.748 100 E HN 0.668 nan 8.360 nan 0.000 0.449 101 A N 1.017 123.758 122.820 -0.133 0.000 1.877 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 101 A C 2.194 179.713 177.584 -0.108 0.000 1.186 101 A CA 1.175 53.136 52.037 -0.126 0.000 0.620 101 A CB -0.641 18.257 19.000 -0.169 0.000 0.822 101 A HN 0.145 nan 8.150 nan 0.000 0.443 102 I N -0.889 119.603 120.570 -0.131 0.000 2.127 102 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 102 I C 2.794 178.853 176.117 -0.097 0.000 1.075 102 I CA 1.941 63.148 61.300 -0.153 0.000 1.334 102 I CB -0.327 37.543 38.000 -0.216 0.000 1.040 102 I HN 0.386 nan 8.210 nan 0.000 0.405 103 Q N 1.104 120.854 119.800 -0.083 0.000 2.124 103 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 103 Q C 2.119 178.089 176.000 -0.050 0.000 0.977 103 Q CA 2.096 57.865 55.803 -0.057 0.000 0.850 103 Q CB -0.313 28.395 28.738 -0.049 0.000 0.901 103 Q HN 0.502 nan 8.270 nan 0.000 0.429 104 A N -0.698 122.089 122.820 -0.056 0.000 1.902 104 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 104 A C 2.257 179.819 177.584 -0.038 0.000 1.181 104 A CA 1.634 53.644 52.037 -0.046 0.000 0.623 104 A CB -0.816 18.153 19.000 -0.052 0.000 0.818 104 A HN 0.269 nan 8.150 nan 0.000 0.443 105 V N -0.170 119.719 119.914 -0.042 0.000 2.295 105 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 105 V C 3.077 179.160 176.094 -0.019 0.000 1.049 105 V CA 1.949 64.233 62.300 -0.027 0.000 1.024 105 V CB -1.263 30.543 31.823 -0.028 0.000 0.648 105 V HN 0.617 nan 8.190 nan 0.000 0.447 106 A N -0.039 122.766 122.820 -0.026 0.000 1.908 106 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 106 A C 1.969 179.542 177.584 -0.017 0.000 1.181 106 A CA 2.174 54.200 52.037 -0.018 0.000 0.627 106 A CB -0.658 18.326 19.000 -0.026 0.000 0.818 106 A HN 0.558 nan 8.150 nan 0.000 0.445 107 D N -0.671 119.716 120.400 -0.022 0.000 2.144 107 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 107 D C 2.173 178.464 176.300 -0.014 0.000 0.978 107 D CA 1.036 55.024 54.000 -0.019 0.000 0.833 107 D CB -0.336 40.452 40.800 -0.021 0.000 0.961 107 D HN 0.446 nan 8.370 nan 0.000 0.470 108 R N 0.060 120.552 120.500 -0.013 0.000 2.096 108 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 108 R C 2.476 178.774 176.300 -0.004 0.000 1.127 108 R CA 0.552 56.647 56.100 -0.009 0.000 0.968 108 R CB -0.237 30.057 30.300 -0.009 0.000 0.861 108 R HN 0.214 nan 8.270 nan 0.000 0.440 109 L N -0.047 121.175 121.223 -0.002 0.000 2.083 109 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 109 L C 2.869 179.740 176.870 0.001 0.000 1.083 109 L CA 1.418 56.260 54.840 0.004 0.000 0.752 109 L CB -0.578 41.486 42.059 0.009 0.000 0.899 109 L HN 0.216 nan 8.230 nan 0.000 0.433 110 Q N -0.112 119.686 119.800 -0.004 0.000 2.123 110 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 110 Q C 2.361 178.358 176.000 -0.005 0.000 0.966 110 Q CA 0.994 56.794 55.803 -0.006 0.000 0.845 110 Q CB -0.154 28.578 28.738 -0.010 0.000 0.907 110 Q HN 0.456 nan 8.270 nan 0.000 0.439 111 R N 0.310 120.806 120.500 -0.006 0.000 2.148 111 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 111 R C 2.370 178.669 176.300 -0.002 0.000 1.088 111 R CA 1.525 57.622 56.100 -0.005 0.000 0.985 111 R CB -0.617 29.679 30.300 -0.006 0.000 0.880 111 R HN 0.612 nan 8.270 nan 0.000 0.451 112 Q N 0.379 120.179 119.800 -0.001 0.000 2.170 112 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 112 Q C 1.951 177.952 176.000 0.003 0.000 0.976 112 Q CA 1.667 57.471 55.803 0.002 0.000 0.858 112 Q CB 0.184 28.924 28.738 0.004 0.000 0.907 112 Q HN 0.324 nan 8.270 nan 0.000 0.433 113 E N 0.712 120.913 120.200 0.002 0.000 2.016 113 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 113 E C 0.541 177.141 176.600 0.001 0.000 0.985 113 E CA 0.543 56.944 56.400 0.002 0.000 0.802 113 E CB -0.281 29.421 29.700 0.002 0.000 0.762 113 E HN 0.508 nan 8.360 nan 0.000 0.448 114 E N 0.000 120.199 120.200 -0.001 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 114 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440