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 1a2p_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.074 0.000 1.182 3 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 3 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 4 I N 4.081 124.599 120.570 -0.086 0.000 2.306 4 I HA 0.560 4.729 4.170 -0.000 0.000 0.288 4 I C 0.174 176.279 176.117 -0.020 0.000 1.036 4 I CA -0.186 61.083 61.300 -0.051 0.000 1.221 4 I CB 1.322 39.274 38.000 -0.080 0.000 1.385 4 I HN 0.906 nan 8.210 nan 0.000 0.472 5 N N 3.369 122.056 118.700 -0.020 0.000 2.286 5 N HA 0.016 4.756 4.740 -0.000 0.000 0.245 5 N C -0.159 175.318 175.510 -0.055 0.000 1.363 5 N CA -0.402 52.644 53.050 -0.006 0.000 0.822 5 N CB 0.206 38.648 38.487 -0.074 0.000 1.345 5 N HN 0.494 nan 8.380 nan 0.000 0.494 6 T N -3.089 111.441 114.554 -0.041 0.000 2.927 6 T HA 0.461 4.811 4.350 -0.000 0.000 0.281 6 T C 0.955 175.630 174.700 -0.041 0.000 0.998 6 T CA -0.566 61.494 62.100 -0.068 0.000 1.019 6 T CB 0.673 69.548 68.868 0.010 0.000 1.061 6 T HN -0.138 nan 8.240 nan 0.000 0.518 7 F N 0.729 120.710 119.950 0.052 0.000 2.095 7 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 7 F C 2.402 178.233 175.800 0.052 0.000 1.104 7 F CA 1.579 59.612 58.000 0.055 0.000 1.232 7 F CB -0.515 38.511 39.000 0.044 0.000 0.987 7 F HN 0.601 nan 8.300 nan 0.000 0.475 8 D N -0.519 120.021 120.400 0.233 0.000 2.149 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 8 D C 2.502 178.868 176.300 0.110 0.000 0.972 8 D CA 1.409 55.495 54.000 0.142 0.000 0.835 8 D CB -0.759 40.103 40.800 0.104 0.000 0.966 8 D HN 0.354 nan 8.370 nan 0.000 0.476 9 G N 0.803 109.661 108.800 0.096 0.000 2.402 9 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 9 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 9 G C 1.863 176.827 174.900 0.108 0.000 1.162 9 G CA 0.518 45.672 45.100 0.089 0.000 0.777 9 G HN 0.209 nan 8.290 nan 0.000 0.539 10 V N 1.445 121.411 119.914 0.087 0.000 2.453 10 V HA -0.037 4.083 4.120 -0.000 0.000 0.247 10 V C 3.283 179.428 176.094 0.086 0.000 1.048 10 V CA 1.729 64.070 62.300 0.068 0.000 1.049 10 V CB -0.672 31.166 31.823 0.024 0.000 0.672 10 V HN 0.460 nan 8.190 nan 0.000 0.457 11 A N 0.206 123.095 122.820 0.114 0.000 1.883 11 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 11 A C 1.998 179.620 177.584 0.064 0.000 1.186 11 A CA 2.199 54.303 52.037 0.112 0.000 0.624 11 A CB -0.633 18.448 19.000 0.135 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.444 12 D N -1.966 118.469 120.400 0.059 0.000 2.117 12 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 12 D C 1.694 177.970 176.300 -0.040 0.000 0.982 12 D CA 1.323 55.323 54.000 0.000 0.000 0.828 12 D CB -0.434 40.374 40.800 0.014 0.000 0.967 12 D HN 0.586 nan 8.370 nan 0.000 0.464 13 Y N 1.267 121.530 120.300 -0.061 0.000 2.145 13 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 13 Y C 2.241 178.050 175.900 -0.151 0.000 1.145 13 Y CA 1.209 59.296 58.100 -0.021 0.000 1.148 13 Y CB -0.313 38.183 38.460 0.061 0.000 0.981 13 Y HN -0.101 nan 8.280 nan 0.000 0.507 14 L N -0.186 121.055 121.223 0.030 0.000 2.012 14 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 14 L C 2.486 179.077 176.870 -0.465 0.000 1.073 14 L CA 1.788 56.532 54.840 -0.160 0.000 0.748 14 L CB -0.617 41.398 42.059 -0.073 0.000 0.891 14 L HN 0.293 nan 8.230 nan 0.000 0.431 15 Q N -1.107 118.500 119.800 -0.321 0.000 2.224 15 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 15 Q C 2.058 177.674 176.000 -0.639 0.000 0.970 15 Q CA 1.753 57.326 55.803 -0.384 0.000 0.865 15 Q CB -0.034 28.617 28.738 -0.146 0.000 0.922 15 Q HN 0.543 nan 8.270 nan 0.000 0.445 16 T N -0.628 113.459 114.554 -0.778 0.000 2.901 16 T HA -0.036 4.314 4.350 -0.000 0.000 0.252 16 T C 0.884 174.709 174.700 -1.459 0.000 1.035 16 T CA 0.887 62.348 62.100 -1.065 0.000 1.142 16 T CB -0.053 68.077 68.868 -1.230 0.000 0.869 16 T HN 0.268 nan 8.240 nan 0.000 0.442 17 Y N -0.145 119.570 120.300 -0.975 0.000 2.442 17 Y HA 0.305 4.855 4.550 -0.000 0.000 0.250 17 Y C 0.547 176.024 175.900 -0.705 0.000 1.113 17 Y CA -0.927 56.671 58.100 -0.837 0.000 1.273 17 Y CB -0.473 37.517 38.460 -0.782 0.000 1.138 17 Y HN 0.392 nan 8.280 nan 0.000 0.522 18 H N 0.080 118.878 119.070 -0.453 0.000 2.862 18 H HA -0.188 4.368 4.556 -0.000 0.000 0.290 18 H C -0.141 175.182 175.328 -0.007 0.000 1.211 18 H CA 0.769 56.462 56.048 -0.592 0.000 1.140 18 H CB -1.709 27.814 29.762 -0.399 0.000 1.341 18 H HN 0.461 nan 8.280 nan 0.000 0.392 19 K N -0.833 119.632 120.400 0.108 0.000 2.615 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.291 19 K C -1.112 175.602 176.600 0.190 0.000 1.017 19 K CA -1.157 55.256 56.287 0.210 0.000 0.882 19 K CB 1.711 34.336 32.500 0.209 0.000 1.522 19 K HN 0.011 nan 8.250 nan 0.000 0.412 20 L N 1.344 122.621 121.223 0.090 0.000 2.453 20 L HA 0.380 4.719 4.340 -0.000 0.000 0.261 20 L C -1.990 174.862 176.870 -0.031 0.000 1.179 20 L CA -1.957 52.852 54.840 -0.052 0.000 0.813 20 L CB 0.381 42.325 42.059 -0.192 0.000 1.110 20 L HN 0.562 nan 8.230 nan 0.000 0.466 21 P HA 0.005 nan 4.420 nan 0.000 0.271 21 P C -0.272 176.991 177.300 -0.062 0.000 1.233 21 P CA -0.248 62.559 63.100 -0.488 0.000 0.789 21 P CB 0.455 31.784 31.700 -0.618 0.000 0.951 22 D N 0.415 120.764 120.400 -0.084 0.000 2.350 22 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 22 D C 1.105 177.382 176.300 -0.039 0.000 0.968 22 D CA 0.849 54.833 54.000 -0.026 0.000 0.894 22 D CB -0.309 40.474 40.800 -0.028 0.000 0.909 22 D HN 0.504 nan 8.370 nan 0.000 0.520 23 N N 0.075 118.717 118.700 -0.096 0.000 2.461 23 N HA -0.149 4.590 4.740 -0.000 0.000 0.188 23 N C -0.154 175.161 175.510 -0.327 0.000 1.134 23 N CA 0.028 52.954 53.050 -0.208 0.000 0.878 23 N CB -0.283 38.038 38.487 -0.277 0.000 0.972 23 N HN 0.160 nan 8.380 nan 0.000 0.456 24 Y N 1.409 121.665 120.300 -0.074 0.000 2.342 24 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 24 Y C 0.763 176.635 175.900 -0.046 0.000 1.067 24 Y CA -1.041 57.023 58.100 -0.060 0.000 1.128 24 Y CB 1.264 39.702 38.460 -0.037 0.000 1.200 24 Y HN -0.031 nan 8.280 nan 0.000 0.464 25 I N -0.808 119.805 120.570 0.071 0.000 2.934 25 I HA 0.713 4.883 4.170 -0.000 0.000 0.306 25 I C -0.136 176.002 176.117 0.036 0.000 1.110 25 I CA -1.124 60.197 61.300 0.036 0.000 1.019 25 I CB 2.254 40.236 38.000 -0.030 0.000 1.227 25 I HN 0.543 nan 8.210 nan 0.000 0.434 26 T N 0.119 114.701 114.554 0.048 0.000 2.816 26 T HA 0.338 4.688 4.350 -0.000 0.000 0.282 26 T C 0.783 175.499 174.700 0.027 0.000 0.993 26 T CA -0.489 61.644 62.100 0.055 0.000 0.994 26 T CB 1.359 70.273 68.868 0.077 0.000 1.025 26 T HN 0.781 nan 8.240 nan 0.000 0.529 27 K N 0.461 120.901 120.400 0.067 0.000 2.063 27 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 27 K C 2.785 179.504 176.600 0.198 0.000 1.048 27 K CA 1.757 58.127 56.287 0.139 0.000 0.928 27 K CB -0.419 32.225 32.500 0.240 0.000 0.713 27 K HN 0.789 nan 8.250 nan 0.000 0.442 28 S N 0.974 116.759 115.700 0.142 0.000 2.383 28 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 28 S C 1.846 176.512 174.600 0.110 0.000 1.026 28 S CA 1.041 59.317 58.200 0.126 0.000 0.981 28 S CB -0.195 63.060 63.200 0.092 0.000 0.818 28 S HN 0.287 nan 8.310 nan 0.000 0.472 29 E N 1.725 121.974 120.200 0.082 0.000 2.077 29 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 29 E C 2.449 179.091 176.600 0.071 0.000 0.989 29 E CA 1.004 57.442 56.400 0.063 0.000 0.800 29 E CB -0.439 29.286 29.700 0.041 0.000 0.746 29 E HN 0.703 nan 8.360 nan 0.000 0.452 30 A N 1.184 124.042 122.820 0.063 0.000 1.877 30 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 30 A C 2.058 179.803 177.584 0.269 0.000 1.186 30 A CA 1.558 53.641 52.037 0.077 0.000 0.620 30 A CB -0.543 18.352 19.000 -0.175 0.000 0.822 30 A HN 0.188 nan 8.150 nan 0.000 0.443 31 Q N -0.720 119.285 119.800 0.341 0.000 2.135 31 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 31 Q C 2.324 178.417 176.000 0.155 0.000 0.981 31 Q CA 1.461 57.425 55.803 0.268 0.000 0.856 31 Q CB -0.418 28.441 28.738 0.202 0.000 0.902 31 Q HN 0.703 nan 8.270 nan 0.000 0.425 32 A N 0.511 123.403 122.820 0.121 0.000 2.070 32 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 32 A C 1.887 179.516 177.584 0.075 0.000 1.159 32 A CA 0.916 53.002 52.037 0.081 0.000 0.656 32 A CB -0.375 18.664 19.000 0.064 0.000 0.800 32 A HN 0.295 nan 8.150 nan 0.000 0.453 33 L N -1.901 119.377 121.223 0.091 0.000 2.418 33 L HA 0.191 4.531 4.340 -0.000 0.000 0.218 33 L C 1.670 178.593 176.870 0.089 0.000 1.125 33 L CA 0.673 55.560 54.840 0.078 0.000 0.835 33 L CB -0.065 42.033 42.059 0.065 0.000 0.953 33 L HN 0.566 nan 8.230 nan 0.000 0.454 34 G N -1.534 107.336 108.800 0.116 0.000 2.159 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.170 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.170 34 G C -0.250 174.743 174.900 0.155 0.000 1.007 34 G CA -0.485 44.676 45.100 0.102 0.000 0.672 34 G HN 0.217 nan 8.290 nan 0.000 0.507 35 W N 1.784 123.085 121.300 0.002 0.000 2.251 35 W HA 0.505 5.165 4.660 -0.000 0.000 0.327 35 W C -0.115 176.407 176.519 0.006 0.000 1.361 35 W CA -0.418 56.926 57.345 -0.002 0.000 1.234 35 W CB 0.847 30.305 29.460 -0.004 0.000 1.212 35 W HN 0.311 nan 8.180 nan 0.000 0.557 36 V N 9.300 128.972 119.914 -0.404 0.000 2.326 36 V HA 0.319 4.438 4.120 -0.000 0.000 0.281 36 V C 1.089 176.733 176.094 -0.751 0.000 1.015 36 V CA -0.177 61.812 62.300 -0.518 0.000 0.823 36 V CB 0.220 31.915 31.823 -0.213 0.000 1.009 36 V HN 0.863 nan 8.190 nan 0.000 0.436 37 A N 4.095 126.251 122.820 -1.106 0.000 1.917 37 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 37 A C 2.321 179.838 177.584 -0.112 0.000 1.182 37 A CA 2.491 54.078 52.037 -0.749 0.000 0.633 37 A CB -0.464 18.146 19.000 -0.651 0.000 0.819 37 A HN 1.084 nan 8.150 nan 0.000 0.448 38 S N -0.797 114.852 115.700 -0.084 0.000 2.507 38 S HA -0.054 4.415 4.470 -0.000 0.000 0.235 38 S C 1.492 176.208 174.600 0.193 0.000 0.988 38 S CA 1.373 59.646 58.200 0.122 0.000 0.944 38 S CB -0.195 63.023 63.200 0.029 0.000 0.762 38 S HN 0.637 nan 8.310 nan 0.000 0.526 39 K N 0.394 120.788 120.400 -0.011 0.000 2.361 39 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 39 K C 1.081 177.444 176.600 -0.394 0.000 1.032 39 K CA 0.354 56.584 56.287 -0.094 0.000 1.048 39 K CB 0.039 32.493 32.500 -0.077 0.000 0.842 39 K HN 0.454 nan 8.250 nan 0.000 0.526 40 G N 3.315 111.826 108.800 -0.482 0.000 2.246 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 40 G C 0.042 174.835 174.900 -0.178 0.000 1.055 40 G CA 0.584 45.279 45.100 -0.675 0.000 0.851 40 G HN 0.482 nan 8.290 nan 0.000 0.500 41 N N -0.406 118.325 118.700 0.050 0.000 2.238 41 N HA 0.229 4.969 4.740 -0.000 0.000 0.222 41 N C 1.656 177.299 175.510 0.221 0.000 1.133 41 N CA 0.200 53.312 53.050 0.103 0.000 0.854 41 N CB 0.167 38.689 38.487 0.058 0.000 1.041 41 N HN 0.410 nan 8.380 nan 0.000 0.510 42 L N 1.130 122.531 121.223 0.298 0.000 2.013 42 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 42 L C 2.211 179.130 176.870 0.081 0.000 1.073 42 L CA 2.088 56.981 54.840 0.088 0.000 0.753 42 L CB -0.915 40.963 42.059 -0.302 0.000 0.890 42 L HN 0.296 nan 8.230 nan 0.000 0.432 43 A N -1.453 121.451 122.820 0.140 0.000 2.067 43 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 43 A C 1.887 179.492 177.584 0.034 0.000 1.158 43 A CA 1.586 53.669 52.037 0.077 0.000 0.661 43 A CB -0.620 18.399 19.000 0.032 0.000 0.801 43 A HN 0.558 nan 8.150 nan 0.000 0.452 44 D N -0.380 120.046 120.400 0.043 0.000 2.162 44 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 44 D C 2.253 178.572 176.300 0.033 0.000 0.967 44 D CA 1.742 55.759 54.000 0.028 0.000 0.840 44 D CB -0.245 40.572 40.800 0.028 0.000 0.972 44 D HN 0.450 nan 8.370 nan 0.000 0.482 45 V N -1.175 118.771 119.914 0.054 0.000 2.535 45 V HA 0.305 4.425 4.120 -0.000 0.000 0.246 45 V C 1.042 177.154 176.094 0.029 0.000 1.045 45 V CA 1.137 63.469 62.300 0.054 0.000 1.058 45 V CB -0.336 31.545 31.823 0.097 0.000 0.689 45 V HN 0.082 nan 8.190 nan 0.000 0.461 46 A N 1.300 124.128 122.820 0.013 0.000 3.216 46 A HA 0.730 5.050 4.320 -0.000 0.000 0.321 46 A C -2.818 174.753 177.584 -0.022 0.000 1.042 46 A CA -1.348 50.680 52.037 -0.014 0.000 0.838 46 A CB -0.024 18.953 19.000 -0.040 0.000 1.136 46 A HN 0.417 nan 8.150 nan 0.000 0.483 47 P HA 0.231 nan 4.420 nan 0.000 0.264 47 P C 1.239 178.517 177.300 -0.038 0.000 1.183 47 P CA 2.189 65.277 63.100 -0.021 0.000 0.763 47 P CB 0.695 32.382 31.700 -0.021 0.000 0.807 48 G N 1.074 109.848 108.800 -0.044 0.000 2.179 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 48 G C 0.182 175.024 174.900 -0.097 0.000 0.977 48 G CA -0.003 45.056 45.100 -0.068 0.000 0.641 48 G HN 0.507 nan 8.290 nan 0.000 0.533 49 K N 0.681 121.027 120.400 -0.091 0.000 2.098 49 K HA 0.769 5.089 4.320 -0.000 0.000 0.261 49 K C 0.047 176.533 176.600 -0.191 0.000 0.987 49 K CA -0.264 55.926 56.287 -0.162 0.000 0.916 49 K CB 1.597 34.010 32.500 -0.145 0.000 1.039 49 K HN 0.160 nan 8.250 nan 0.000 0.455 50 S N 0.997 116.482 115.700 -0.359 0.000 2.599 50 S HA 0.519 4.989 4.470 -0.000 0.000 0.294 50 S C -0.157 174.261 174.600 -0.302 0.000 1.094 50 S CA -0.825 57.133 58.200 -0.402 0.000 0.931 50 S CB 1.200 64.087 63.200 -0.522 0.000 1.093 50 S HN 0.300 nan 8.310 nan 0.000 0.488 51 I N 2.353 122.752 120.570 -0.286 0.000 2.441 51 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 51 I C 0.870 177.097 176.117 0.184 0.000 1.049 51 I CA 0.478 61.697 61.300 -0.135 0.000 1.381 51 I CB 0.083 37.922 38.000 -0.269 0.000 1.409 51 I HN 0.823 nan 8.210 nan 0.000 0.523 52 G N 2.580 111.518 108.800 0.230 0.000 2.519 52 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 52 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 52 G C -0.051 174.937 174.900 0.148 0.000 1.507 52 G CA 0.135 45.350 45.100 0.192 0.000 0.806 52 G HN 0.941 nan 8.290 nan 0.000 0.523 53 G N -0.438 108.458 108.800 0.160 0.000 2.184 53 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 53 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 53 G C -0.052 174.927 174.900 0.130 0.000 0.995 53 G CA 0.375 45.587 45.100 0.187 0.000 0.651 53 G HN 0.798 nan 8.290 nan 0.000 0.511 54 D N 0.421 120.891 120.400 0.117 0.000 2.339 54 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 54 D C 1.136 177.484 176.300 0.081 0.000 1.115 54 D CA -0.104 53.956 54.000 0.100 0.000 0.917 54 D CB 1.149 42.020 40.800 0.118 0.000 1.192 54 D HN 0.268 nan 8.370 nan 0.000 0.428 55 I N 1.306 121.914 120.570 0.063 0.000 2.648 55 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 55 I C 0.171 176.362 176.117 0.123 0.000 1.153 55 I CA 0.188 61.523 61.300 0.058 0.000 1.426 55 I CB 0.238 38.252 38.000 0.023 0.000 1.381 55 I HN 0.171 nan 8.210 nan 0.000 0.571 56 F N 6.125 126.062 119.950 -0.021 0.000 2.402 56 F HA 0.205 4.732 4.527 -0.000 0.000 0.355 56 F C 1.331 177.106 175.800 -0.041 0.000 1.123 56 F CA -0.496 57.481 58.000 -0.039 0.000 1.021 56 F CB 1.469 40.450 39.000 -0.030 0.000 1.160 56 F HN 0.579 nan 8.300 nan 0.000 0.451 57 S N 4.048 119.427 115.700 -0.534 0.000 2.383 57 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 57 S C 1.256 175.630 174.600 -0.377 0.000 1.030 57 S CA 1.634 59.599 58.200 -0.392 0.000 1.002 57 S CB -0.591 62.411 63.200 -0.329 0.000 0.829 57 S HN 0.934 nan 8.310 nan 0.000 0.467 58 N N -0.073 118.232 118.700 -0.658 0.000 2.776 58 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 58 N C 0.506 175.862 175.510 -0.257 0.000 1.112 58 N CA 0.958 53.787 53.050 -0.369 0.000 0.733 58 N CB -1.554 36.808 38.487 -0.209 0.000 1.097 58 N HN 0.542 nan 8.380 nan 0.000 0.558 59 R N 0.530 120.858 120.500 -0.288 0.000 2.105 59 R HA 0.031 4.371 4.340 -0.000 0.000 0.239 59 R C 1.544 177.770 176.300 -0.124 0.000 1.135 59 R CA 1.746 57.739 56.100 -0.178 0.000 0.967 59 R CB -0.142 30.055 30.300 -0.172 0.000 0.861 59 R HN 0.508 nan 8.270 nan 0.000 0.442 60 E N -1.101 119.029 120.200 -0.116 0.000 2.409 60 E HA -0.040 4.310 4.350 -0.000 0.000 0.198 60 E C 0.681 177.253 176.600 -0.046 0.000 1.024 60 E CA 0.619 56.990 56.400 -0.048 0.000 0.861 60 E CB 0.114 29.821 29.700 0.011 0.000 0.788 60 E HN 0.565 nan 8.360 nan 0.000 0.521 61 G N 1.701 110.449 108.800 -0.088 0.000 2.153 61 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 61 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 61 G C 0.767 175.598 174.900 -0.115 0.000 0.994 61 G CA 0.745 45.787 45.100 -0.096 0.000 0.698 61 G HN 0.260 nan 8.290 nan 0.000 0.521 62 K N -0.943 119.380 120.400 -0.129 0.000 2.288 62 K HA 0.185 4.505 4.320 -0.000 0.000 0.201 62 K C 1.179 177.539 176.600 -0.400 0.000 1.048 62 K CA 0.516 56.723 56.287 -0.133 0.000 0.956 62 K CB 0.138 32.699 32.500 0.101 0.000 0.746 62 K HN 0.460 nan 8.250 nan 0.000 0.461 63 L N 2.295 123.136 121.223 -0.636 0.000 2.331 63 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 63 L C -2.248 174.359 176.870 -0.439 0.000 1.022 63 L CA -2.526 51.753 54.840 -0.934 0.000 0.812 63 L CB 1.121 42.137 42.059 -1.739 0.000 1.257 63 L HN -0.114 nan 8.230 nan 0.000 0.435 64 P HA 0.106 nan 4.420 nan 0.000 0.271 64 P C -0.344 177.082 177.300 0.210 0.000 1.216 64 P CA -0.091 63.040 63.100 0.052 0.000 0.771 64 P CB 0.955 32.743 31.700 0.146 0.000 0.864 65 G N 2.103 110.977 108.800 0.123 0.000 2.462 65 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 65 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 65 G C -1.013 173.933 174.900 0.077 0.000 1.171 65 G CA -0.536 44.645 45.100 0.135 0.000 0.920 65 G HN 0.634 nan 8.290 nan 0.000 0.499 66 K N -0.330 120.094 120.400 0.040 0.000 2.589 66 K HA 0.315 4.634 4.320 -0.000 0.000 0.265 66 K C -0.663 175.923 176.600 -0.023 0.000 0.935 66 K CA -0.607 55.682 56.287 0.002 0.000 0.850 66 K CB 1.393 33.885 32.500 -0.015 0.000 1.372 66 K HN 0.477 nan 8.250 nan 0.000 0.420 67 S N 1.231 116.917 115.700 -0.023 0.000 2.544 67 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 67 S C 1.082 175.652 174.600 -0.050 0.000 1.276 67 S CA 1.379 59.561 58.200 -0.030 0.000 1.075 67 S CB 0.492 63.678 63.200 -0.023 0.000 0.849 67 S HN 0.973 nan 8.310 nan 0.000 0.494 68 G N 2.903 111.668 108.800 -0.058 0.000 2.176 68 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 68 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 68 G C 0.111 174.937 174.900 -0.123 0.000 0.979 68 G CA 0.236 45.289 45.100 -0.078 0.000 0.641 68 G HN 0.727 nan 8.290 nan 0.000 0.530 69 R N 1.420 121.835 120.500 -0.141 0.000 2.308 69 R HA 0.556 4.896 4.340 -0.000 0.000 0.305 69 R C 0.404 176.556 176.300 -0.247 0.000 1.053 69 R CA 0.505 56.456 56.100 -0.249 0.000 0.957 69 R CB 0.503 30.643 30.300 -0.266 0.000 1.022 69 R HN 0.323 nan 8.270 nan 0.000 0.461 70 T N 0.480 114.833 114.554 -0.336 0.000 2.932 70 T HA 0.506 4.856 4.350 -0.000 0.000 0.289 70 T C -0.789 173.659 174.700 -0.420 0.000 1.039 70 T CA -0.777 61.176 62.100 -0.246 0.000 1.024 70 T CB 1.129 69.899 68.868 -0.164 0.000 1.090 70 T HN 0.564 nan 8.240 nan 0.000 0.496 71 W N 0.436 121.652 121.300 -0.141 0.000 2.689 71 W HA 0.726 5.386 4.660 -0.000 0.000 0.340 71 W C 0.450 176.848 176.519 -0.202 0.000 1.060 71 W CA -0.940 56.302 57.345 -0.170 0.000 1.218 71 W CB 1.974 31.406 29.460 -0.047 0.000 1.410 71 W HN 0.564 nan 8.180 nan 0.000 0.528 72 R N 1.127 121.507 120.500 -0.200 0.000 2.867 72 R HA 0.504 4.843 4.340 -0.000 0.000 0.268 72 R C -0.780 175.321 176.300 -0.331 0.000 1.014 72 R CA -1.159 54.732 56.100 -0.350 0.000 0.946 72 R CB 2.614 32.509 30.300 -0.674 0.000 1.208 72 R HN 0.618 nan 8.270 nan 0.000 0.477 73 E N 0.327 120.493 120.200 -0.057 0.000 2.359 73 E HA 0.826 5.176 4.350 -0.000 0.000 0.266 73 E C -1.550 175.184 176.600 0.224 0.000 0.920 73 E CA -1.255 55.216 56.400 0.118 0.000 0.788 73 E CB 2.240 32.039 29.700 0.164 0.000 1.279 73 E HN 0.554 nan 8.360 nan 0.000 0.438 74 A N 1.595 124.547 122.820 0.220 0.000 2.547 74 A HA 0.449 4.769 4.320 -0.000 0.000 0.297 74 A C -1.638 176.033 177.584 0.144 0.000 1.056 74 A CA -0.965 51.145 52.037 0.122 0.000 0.688 74 A CB 1.435 20.343 19.000 -0.153 0.000 1.282 74 A HN 0.622 nan 8.150 nan 0.000 0.400 75 D N 1.195 121.717 120.400 0.203 0.000 2.382 75 D HA 0.486 5.126 4.640 -0.000 0.000 0.245 75 D C 0.032 176.418 176.300 0.142 0.000 1.120 75 D CA 0.535 54.618 54.000 0.139 0.000 0.890 75 D CB 0.664 41.503 40.800 0.064 0.000 1.201 75 D HN 0.308 nan 8.370 nan 0.000 0.433 76 I N 2.119 122.673 120.570 -0.028 0.000 2.646 76 I HA 0.211 4.381 4.170 -0.000 0.000 0.299 76 I C 0.427 176.444 176.117 -0.167 0.000 1.036 76 I CA -0.614 60.567 61.300 -0.197 0.000 1.074 76 I CB 1.635 39.222 38.000 -0.688 0.000 1.258 76 I HN 0.364 nan 8.210 nan 0.000 0.430 77 N N 2.212 120.820 118.700 -0.154 0.000 2.782 77 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 77 N C -0.526 174.965 175.510 -0.032 0.000 1.101 77 N CA 0.754 53.743 53.050 -0.102 0.000 0.764 77 N CB -1.699 36.719 38.487 -0.115 0.000 1.122 77 N HN 0.631 nan 8.380 nan 0.000 0.561 78 Y N 1.299 121.535 120.300 -0.107 0.000 2.316 78 Y HA 0.381 4.931 4.550 -0.000 0.000 0.331 78 Y C 1.849 177.690 175.900 -0.099 0.000 1.083 78 Y CA 0.985 59.033 58.100 -0.088 0.000 1.206 78 Y CB 0.797 39.202 38.460 -0.092 0.000 1.195 78 Y HN 0.185 nan 8.280 nan 0.000 0.497 79 T N -0.298 113.765 114.554 -0.819 0.000 3.125 79 T HA 0.331 4.681 4.350 -0.000 0.000 0.252 79 T C 0.192 174.408 174.700 -0.808 0.000 0.981 79 T CA 0.497 62.228 62.100 -0.615 0.000 1.069 79 T CB -0.315 68.359 68.868 -0.323 0.000 1.091 79 T HN 0.629 nan 8.240 nan 0.000 0.460 80 S N -0.714 114.420 115.700 -0.942 0.000 2.643 80 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 80 S C 0.316 174.740 174.600 -0.293 0.000 1.166 80 S CA -0.075 57.799 58.200 -0.543 0.000 0.815 80 S CB 1.145 64.210 63.200 -0.225 0.000 1.139 80 S HN 1.759 nan 8.310 nan 0.000 0.472 81 G N 0.398 109.194 108.800 -0.007 0.000 2.584 81 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.229 81 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.229 81 G C -0.583 174.424 174.900 0.178 0.000 1.320 81 G CA -0.284 44.831 45.100 0.024 0.000 0.891 81 G HN 1.157 nan 8.290 nan 0.000 0.573 82 F N 1.870 121.971 119.950 0.251 0.000 2.545 82 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 82 F C 1.923 177.928 175.800 0.341 0.000 1.163 82 F CA 0.415 58.579 58.000 0.273 0.000 1.331 82 F CB 0.380 39.492 39.000 0.186 0.000 1.138 82 F HN 0.477 nan 8.300 nan 0.000 0.602 83 R N 1.883 122.674 120.500 0.486 0.000 2.679 83 R HA 0.050 4.390 4.340 -0.000 0.000 0.268 83 R C 0.170 176.657 176.300 0.311 0.000 1.044 83 R CA -0.334 55.957 56.100 0.319 0.000 1.105 83 R CB 0.087 30.515 30.300 0.214 0.000 0.989 83 R HN 0.692 nan 8.270 nan 0.000 0.447 84 N N -0.405 118.429 118.700 0.224 0.000 2.593 84 N HA 0.023 4.763 4.740 -0.000 0.000 0.304 84 N C 0.300 175.744 175.510 -0.109 0.000 1.296 84 N CA -0.487 52.625 53.050 0.104 0.000 0.950 84 N CB 0.211 38.751 38.487 0.088 0.000 1.127 84 N HN 0.443 nan 8.380 nan 0.000 0.587 85 S N -2.994 112.538 115.700 -0.281 0.000 2.575 85 S HA 0.160 4.630 4.470 -0.000 0.000 0.215 85 S C -0.624 173.721 174.600 -0.426 0.000 0.966 85 S CA -0.397 57.380 58.200 -0.706 0.000 0.911 85 S CB -0.477 62.366 63.200 -0.596 0.000 0.780 85 S HN 0.484 nan 8.310 nan 0.000 0.514 86 D N 2.402 122.685 120.400 -0.195 0.000 2.233 86 D HA 0.525 5.165 4.640 -0.000 0.000 0.240 86 D C 0.014 176.284 176.300 -0.051 0.000 1.074 86 D CA -0.191 53.781 54.000 -0.047 0.000 0.838 86 D CB 0.966 41.760 40.800 -0.010 0.000 1.124 86 D HN 0.130 nan 8.370 nan 0.000 0.475 87 R N 1.574 122.106 120.500 0.054 0.000 2.698 87 R HA 0.512 4.852 4.340 -0.000 0.000 0.275 87 R C -0.703 175.783 176.300 0.310 0.000 1.001 87 R CA -0.826 55.329 56.100 0.091 0.000 0.896 87 R CB 2.187 32.473 30.300 -0.025 0.000 1.218 87 R HN 0.425 nan 8.270 nan 0.000 0.462 88 I N 2.755 123.500 120.570 0.292 0.000 2.359 88 I HA 0.269 4.438 4.170 -0.000 0.000 0.294 88 I C -0.732 175.599 176.117 0.358 0.000 0.987 88 I CA -0.777 60.750 61.300 0.378 0.000 1.225 88 I CB 0.812 39.021 38.000 0.348 0.000 1.366 88 I HN 0.201 nan 8.210 nan 0.000 0.466 89 L N 8.850 130.296 121.223 0.371 0.000 2.296 89 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 89 L C -0.979 176.247 176.870 0.593 0.000 1.023 89 L CA -0.641 54.389 54.840 0.317 0.000 0.812 89 L CB 1.126 43.200 42.059 0.026 0.000 1.223 89 L HN 0.523 nan 8.230 nan 0.000 0.421 90 Y N 0.686 121.237 120.300 0.417 0.000 2.425 90 Y HA 0.706 5.256 4.550 -0.000 0.000 0.344 90 Y C 0.098 175.964 175.900 -0.056 0.000 0.969 90 Y CA -1.303 56.964 58.100 0.279 0.000 1.052 90 Y CB 1.288 39.894 38.460 0.244 0.000 1.215 90 Y HN 0.561 nan 8.280 nan 0.000 0.451 91 S N 0.513 115.935 115.700 -0.462 0.000 2.713 91 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 91 S C 0.798 174.852 174.600 -0.909 0.000 1.161 91 S CA -0.162 57.388 58.200 -1.083 0.000 0.999 91 S CB 1.178 63.433 63.200 -1.575 0.000 1.039 91 S HN 0.985 nan 8.310 nan 0.000 0.548 92 S N -0.084 115.101 115.700 -0.858 0.000 2.474 92 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 92 S C 0.722 174.752 174.600 -0.950 0.000 0.997 92 S CA 0.821 58.521 58.200 -0.832 0.000 0.949 92 S CB -0.717 62.188 63.200 -0.491 0.000 0.766 92 S HN 0.891 nan 8.310 nan 0.000 0.517 93 D N -0.896 119.052 120.400 -0.754 0.000 2.402 93 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 93 D C -0.277 175.885 176.300 -0.230 0.000 1.128 93 D CA -0.686 53.044 54.000 -0.450 0.000 0.833 93 D CB -1.177 39.489 40.800 -0.222 0.000 0.971 93 D HN 0.593 nan 8.370 nan 0.000 0.503 94 W N 0.181 121.452 121.300 -0.048 0.000 3.653 94 W HA -0.217 4.443 4.660 -0.000 0.000 0.339 94 W C -0.403 176.146 176.519 0.050 0.000 1.296 94 W CA -0.509 56.855 57.345 0.032 0.000 0.693 94 W CB -2.360 27.138 29.460 0.063 0.000 2.388 94 W HN 0.037 nan 8.180 nan 0.000 1.300 95 L N 2.141 123.430 121.223 0.110 0.000 2.380 95 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 95 L C 0.972 178.065 176.870 0.372 0.000 1.138 95 L CA -0.248 54.724 54.840 0.220 0.000 0.832 95 L CB 0.306 42.517 42.059 0.254 0.000 1.124 95 L HN -0.058 nan 8.230 nan 0.000 0.454 96 I N 3.282 124.071 120.570 0.366 0.000 2.447 96 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 96 I C -0.885 175.404 176.117 0.286 0.000 1.023 96 I CA -0.533 60.999 61.300 0.386 0.000 1.083 96 I CB 1.557 39.712 38.000 0.259 0.000 1.245 96 I HN 0.431 nan 8.210 nan 0.000 0.434 97 Y N 4.743 125.206 120.300 0.271 0.000 2.598 97 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 97 Y C 0.085 176.096 175.900 0.185 0.000 1.038 97 Y CA -0.793 57.413 58.100 0.177 0.000 1.100 97 Y CB 2.259 40.773 38.460 0.091 0.000 1.281 97 Y HN 0.472 nan 8.280 nan 0.000 0.488 98 K N -0.423 120.130 120.400 0.255 0.000 2.395 98 K HA 0.816 5.136 4.320 -0.000 0.000 0.247 98 K C -1.374 175.303 176.600 0.129 0.000 0.973 98 K CA -0.849 55.513 56.287 0.124 0.000 0.828 98 K CB 2.396 34.660 32.500 -0.393 0.000 1.272 98 K HN 0.563 nan 8.250 nan 0.000 0.439 99 T N 0.027 114.613 114.554 0.054 0.000 2.912 99 T HA 0.323 4.672 4.350 -0.000 0.000 0.299 99 T C -0.231 174.419 174.700 -0.084 0.000 1.052 99 T CA -0.426 61.576 62.100 -0.164 0.000 0.996 99 T CB 1.441 70.037 68.868 -0.453 0.000 1.070 99 T HN 0.783 nan 8.240 nan 0.000 0.465 100 T N -0.129 114.346 114.554 -0.131 0.000 3.145 100 T HA 0.278 4.628 4.350 -0.000 0.000 0.281 100 T C -0.050 174.565 174.700 -0.141 0.000 1.003 100 T CA -0.192 61.864 62.100 -0.073 0.000 0.901 100 T CB -0.128 68.731 68.868 -0.016 0.000 1.112 100 T HN 0.624 nan 8.240 nan 0.000 0.535 101 D N -0.276 120.004 120.400 -0.200 0.000 2.908 101 D HA 0.143 4.783 4.640 -0.000 0.000 0.361 101 D C -0.158 176.085 176.300 -0.095 0.000 1.416 101 D CA -0.750 53.169 54.000 -0.135 0.000 0.796 101 D CB -1.348 39.403 40.800 -0.083 0.000 1.185 101 D HN 0.452 nan 8.370 nan 0.000 0.451 102 H N -0.146 118.775 119.070 -0.249 0.000 2.756 102 H HA -0.249 4.306 4.556 -0.000 0.000 0.315 102 H C -0.483 174.758 175.328 -0.145 0.000 1.210 102 H CA 0.865 56.740 56.048 -0.289 0.000 1.150 102 H CB -2.059 27.677 29.762 -0.044 0.000 1.463 102 H HN 0.313 nan 8.280 nan 0.000 0.427 103 Y N -4.054 116.170 120.300 -0.127 0.000 4.729 103 Y HA -0.390 4.160 4.550 -0.000 0.000 0.239 103 Y C 1.630 177.352 175.900 -0.297 0.000 1.043 103 Y CA 1.108 59.052 58.100 -0.260 0.000 2.045 103 Y CB -2.112 36.471 38.460 0.204 0.000 1.599 103 Y HN 0.569 nan 8.280 nan 0.000 0.655 104 Q N 0.254 119.957 119.800 -0.161 0.000 2.123 104 Q HA 0.041 4.381 4.340 -0.000 0.000 0.196 104 Q C 1.076 176.980 176.000 -0.160 0.000 0.958 104 Q CA 1.496 57.252 55.803 -0.079 0.000 0.841 104 Q CB 0.382 29.105 28.738 -0.025 0.000 0.915 104 Q HN 0.596 nan 8.270 nan 0.000 0.455 105 T N -2.089 112.261 114.554 -0.341 0.000 2.900 105 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 105 T C -0.877 173.535 174.700 -0.481 0.000 1.044 105 T CA -0.785 61.167 62.100 -0.245 0.000 0.995 105 T CB 1.299 70.110 68.868 -0.095 0.000 1.072 105 T HN -0.058 nan 8.240 nan 0.000 0.473 106 F N 0.268 120.241 119.950 0.039 0.000 2.563 106 F HA 0.697 5.224 4.527 -0.000 0.000 0.316 106 F C 0.376 176.263 175.800 0.144 0.000 1.076 106 F CA -0.708 57.343 58.000 0.086 0.000 0.921 106 F CB 2.953 41.986 39.000 0.054 0.000 1.209 106 F HN 0.639 nan 8.300 nan 0.000 0.462 107 T N 1.574 116.315 114.554 0.311 0.000 2.881 107 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 107 T C -0.828 173.820 174.700 -0.086 0.000 1.000 107 T CA -0.943 61.218 62.100 0.102 0.000 0.978 107 T CB 1.692 70.543 68.868 -0.028 0.000 0.997 107 T HN 0.465 nan 8.240 nan 0.000 0.443 108 K N 2.901 123.069 120.400 -0.387 0.000 2.322 108 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 108 K C 0.879 177.284 176.600 -0.324 0.000 1.042 108 K CA -0.232 55.583 56.287 -0.787 0.000 0.958 108 K CB 0.219 32.285 32.500 -0.723 0.000 0.984 108 K HN 0.707 nan 8.250 nan 0.000 0.473 109 I N 0.085 120.514 120.570 -0.235 0.000 4.327 109 I HA 0.320 4.490 4.170 -0.000 0.000 0.331 109 I C 0.050 176.137 176.117 -0.051 0.000 1.348 109 I CA -0.654 60.580 61.300 -0.111 0.000 1.152 109 I CB 0.406 38.357 38.000 -0.082 0.000 1.151 109 I HN 0.280 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.476 120.500 -0.040 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.335 30.300 0.058 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535