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 2f5w_1_A DATA FIRST_RESID 1 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 1 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 2 I N 6.401 126.936 120.570 -0.057 0.000 2.306 2 I HA 0.471 4.758 4.170 0.195 0.000 0.288 2 I C 0.287 176.405 176.117 0.002 0.000 1.036 2 I CA -0.039 61.248 61.300 -0.022 0.000 1.221 2 I CB 1.079 39.065 38.000 -0.024 0.000 1.385 2 I HN 0.767 nan 8.210 nan 0.000 0.472 3 N N 3.473 122.166 118.700 -0.011 0.000 2.471 3 N HA 0.035 4.892 4.740 0.195 0.000 0.270 3 N C -0.401 175.072 175.510 -0.062 0.000 1.490 3 N CA -0.474 52.578 53.050 0.003 0.000 0.850 3 N CB 0.159 38.605 38.487 -0.070 0.000 1.411 3 N HN 0.469 nan 8.380 nan 0.000 0.488 4 T N -3.152 111.373 114.554 -0.048 0.000 2.943 4 T HA 0.485 4.952 4.350 0.195 0.000 0.284 4 T C 0.958 175.622 174.700 -0.061 0.000 1.015 4 T CA -0.588 61.464 62.100 -0.079 0.000 1.042 4 T CB 0.817 69.687 68.868 0.002 0.000 1.055 4 T HN -0.136 nan 8.240 nan 0.000 0.500 5 F N 0.859 120.837 119.950 0.046 0.000 2.091 5 F HA -0.095 4.537 4.527 0.175 0.000 0.299 5 F C 2.354 178.177 175.800 0.038 0.000 1.103 5 F CA 1.651 59.678 58.000 0.045 0.000 1.228 5 F CB -0.521 38.501 39.000 0.036 0.000 0.984 5 F HN 0.615 nan 8.300 nan 0.000 0.477 6 D N -0.473 120.059 120.400 0.220 0.000 2.103 6 D HA -0.090 4.667 4.640 0.195 0.000 0.199 6 D C 2.523 178.878 176.300 0.091 0.000 0.978 6 D CA 1.444 55.522 54.000 0.129 0.000 0.829 6 D CB -0.896 39.961 40.800 0.096 0.000 0.981 6 D HN 0.337 nan 8.370 nan 0.000 0.464 7 G N 1.023 109.873 108.800 0.082 0.000 2.459 7 G HA2 -0.229 3.848 3.960 0.195 0.000 0.217 7 G HA3 -0.229 3.848 3.960 0.195 0.000 0.217 7 G C 1.863 176.819 174.900 0.095 0.000 1.183 7 G CA 1.034 46.181 45.100 0.079 0.000 0.776 7 G HN 0.236 nan 8.290 nan 0.000 0.552 8 V N 1.400 121.356 119.914 0.069 0.000 2.453 8 V HA -0.009 4.228 4.120 0.195 0.000 0.247 8 V C 3.286 179.406 176.094 0.044 0.000 1.048 8 V CA 1.738 64.060 62.300 0.036 0.000 1.049 8 V CB -0.800 31.014 31.823 -0.015 0.000 0.672 8 V HN 0.485 nan 8.190 nan 0.000 0.457 9 A N 0.237 123.104 122.820 0.079 0.000 1.883 9 A HA -0.272 4.165 4.320 0.195 0.000 0.217 9 A C 2.025 179.621 177.584 0.021 0.000 1.186 9 A CA 2.187 54.270 52.037 0.077 0.000 0.624 9 A CB -0.666 18.401 19.000 0.112 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 D N -1.781 118.627 120.400 0.012 0.000 2.097 10 D HA -0.152 4.605 4.640 0.195 0.000 0.195 10 D C 1.720 177.943 176.300 -0.129 0.000 0.989 10 D CA 1.498 55.461 54.000 -0.062 0.000 0.827 10 D CB -0.494 40.282 40.800 -0.039 0.000 0.966 10 D HN 0.561 nan 8.370 nan 0.000 0.456 11 Y N 1.260 121.470 120.300 -0.149 0.000 2.207 11 Y HA -0.158 4.494 4.550 0.170 0.000 0.287 11 Y C 2.258 177.998 175.900 -0.265 0.000 1.156 11 Y CA 1.174 59.187 58.100 -0.146 0.000 1.182 11 Y CB -0.338 38.136 38.460 0.024 0.000 0.979 11 Y HN -0.074 nan 8.280 nan 0.000 0.521 12 L N -0.452 120.751 121.223 -0.034 0.000 2.056 12 L HA -0.247 4.210 4.340 0.195 0.000 0.207 12 L C 2.495 179.005 176.870 -0.600 0.000 1.078 12 L CA 1.486 56.203 54.840 -0.206 0.000 0.749 12 L CB -0.515 41.469 42.059 -0.124 0.000 0.901 12 L HN 0.239 nan 8.230 nan 0.000 0.433 13 Q N -1.019 118.515 119.800 -0.442 0.000 2.167 13 Q HA -0.135 4.322 4.340 0.195 0.000 0.202 13 Q C 2.065 177.610 176.000 -0.760 0.000 0.970 13 Q CA 1.768 57.268 55.803 -0.504 0.000 0.855 13 Q CB -0.040 28.581 28.738 -0.196 0.000 0.911 13 Q HN 0.524 nan 8.270 nan 0.000 0.438 14 T N -0.331 113.704 114.554 -0.865 0.000 2.755 14 T HA -0.068 4.399 4.350 0.195 0.000 0.251 14 T C 1.371 175.253 174.700 -1.365 0.000 1.044 14 T CA 1.018 62.473 62.100 -1.076 0.000 1.154 14 T CB -0.292 67.788 68.868 -1.312 0.000 0.866 14 T HN 0.341 nan 8.240 nan 0.000 0.416 15 Y N -0.091 119.659 120.300 -0.917 0.000 2.500 15 Y HA 0.218 4.899 4.550 0.219 0.000 0.270 15 Y C 0.661 176.209 175.900 -0.586 0.000 1.134 15 Y CA -0.210 57.457 58.100 -0.721 0.000 1.293 15 Y CB -0.242 37.816 38.460 -0.669 0.000 1.063 15 Y HN 0.421 nan 8.280 nan 0.000 0.534 16 H N 0.258 119.074 119.070 -0.423 0.000 2.903 16 H HA -0.180 4.470 4.556 0.157 0.000 0.285 16 H C -0.367 175.001 175.328 0.067 0.000 1.231 16 H CA 0.662 56.374 56.048 -0.559 0.000 1.135 16 H CB -1.751 27.866 29.762 -0.241 0.000 1.328 16 H HN 0.442 nan 8.280 nan 0.000 0.388 17 K N -0.612 119.891 120.400 0.171 0.000 2.575 17 K HA 0.590 5.027 4.320 0.195 0.000 0.279 17 K C -1.027 175.705 176.600 0.220 0.000 0.969 17 K CA -1.133 55.311 56.287 0.261 0.000 0.868 17 K CB 1.900 34.550 32.500 0.250 0.000 1.457 17 K HN 0.006 nan 8.250 nan 0.000 0.426 18 L N 1.586 122.854 121.223 0.073 0.000 2.436 18 L HA 0.348 4.805 4.340 0.195 0.000 0.265 18 L C -1.993 174.779 176.870 -0.164 0.000 1.168 18 L CA -1.936 52.827 54.840 -0.129 0.000 0.815 18 L CB 0.380 42.287 42.059 -0.253 0.000 1.109 18 L HN 0.547 nan 8.230 nan 0.000 0.462 19 P HA -0.014 nan 4.420 nan 0.000 0.270 19 P C -0.387 176.860 177.300 -0.088 0.000 1.223 19 P CA -0.263 62.470 63.100 -0.611 0.000 0.785 19 P CB 0.356 31.679 31.700 -0.628 0.000 0.923 20 D N 0.096 120.450 120.400 -0.076 0.000 2.392 20 D HA -0.156 4.601 4.640 0.195 0.000 0.228 20 D C 0.713 176.999 176.300 -0.024 0.000 1.003 20 D CA 0.624 54.619 54.000 -0.009 0.000 0.917 20 D CB -0.935 39.860 40.800 -0.008 0.000 0.890 20 D HN 0.272 nan 8.370 nan 0.000 0.532 21 N N -0.374 118.283 118.700 -0.071 0.000 2.449 21 N HA -0.099 4.758 4.740 0.195 0.000 0.191 21 N C -0.676 174.651 175.510 -0.305 0.000 1.161 21 N CA -0.052 52.886 53.050 -0.187 0.000 0.863 21 N CB -0.384 37.940 38.487 -0.272 0.000 0.980 21 N HN 0.249 nan 8.380 nan 0.000 0.458 22 Y N 1.227 121.482 120.300 -0.075 0.000 2.387 22 Y HA 0.537 5.215 4.550 0.214 0.000 0.336 22 Y C 0.630 176.504 175.900 -0.044 0.000 1.067 22 Y CA -1.091 56.973 58.100 -0.059 0.000 1.114 22 Y CB 1.521 39.956 38.460 -0.042 0.000 1.208 22 Y HN -0.036 nan 8.280 nan 0.000 0.458 23 I N -0.734 119.886 120.570 0.083 0.000 2.730 23 I HA 0.668 4.955 4.170 0.195 0.000 0.298 23 I C -0.247 175.894 176.117 0.039 0.000 1.089 23 I CA -1.089 60.235 61.300 0.039 0.000 1.041 23 I CB 2.215 40.197 38.000 -0.030 0.000 1.235 23 I HN 0.562 nan 8.210 nan 0.000 0.423 24 T N 0.484 115.070 114.554 0.053 0.000 2.788 24 T HA 0.317 4.783 4.350 0.195 0.000 0.287 24 T C 0.791 175.514 174.700 0.038 0.000 1.007 24 T CA -0.500 61.637 62.100 0.062 0.000 1.005 24 T CB 1.361 70.277 68.868 0.080 0.000 1.012 24 T HN 0.773 nan 8.240 nan 0.000 0.530 25 K N 0.291 120.739 120.400 0.080 0.000 2.057 25 K HA -0.096 4.341 4.320 0.195 0.000 0.207 25 K C 2.754 179.479 176.600 0.209 0.000 1.049 25 K CA 1.222 57.607 56.287 0.162 0.000 0.931 25 K CB -0.486 32.179 32.500 0.275 0.000 0.714 25 K HN 0.529 nan 8.250 nan 0.000 0.440 26 S N 1.254 117.041 115.700 0.145 0.000 2.368 26 S HA -0.215 4.372 4.470 0.195 0.000 0.226 26 S C 1.775 176.440 174.600 0.109 0.000 1.044 26 S CA 1.593 59.864 58.200 0.119 0.000 1.062 26 S CB -0.159 63.092 63.200 0.085 0.000 0.931 26 S HN 0.324 nan 8.310 nan 0.000 0.440 27 E N 0.621 120.871 120.200 0.084 0.000 2.051 27 E HA -0.127 4.340 4.350 0.195 0.000 0.192 27 E C 2.401 179.043 176.600 0.070 0.000 0.991 27 E CA 1.061 57.498 56.400 0.062 0.000 0.799 27 E CB -0.289 29.436 29.700 0.042 0.000 0.748 27 E HN 0.541 nan 8.360 nan 0.000 0.449 28 A N 1.414 124.275 122.820 0.068 0.000 1.902 28 A HA -0.267 4.170 4.320 0.195 0.000 0.217 28 A C 2.094 179.838 177.584 0.266 0.000 1.181 28 A CA 1.531 53.617 52.037 0.083 0.000 0.623 28 A CB -0.512 18.407 19.000 -0.135 0.000 0.818 28 A HN 0.184 nan 8.150 nan 0.000 0.443 29 Q N -0.782 119.210 119.800 0.320 0.000 2.084 29 Q HA -0.119 4.338 4.340 0.195 0.000 0.202 29 Q C 2.387 178.473 176.000 0.143 0.000 0.978 29 Q CA 1.370 57.324 55.803 0.251 0.000 0.844 29 Q CB -0.398 28.451 28.738 0.184 0.000 0.898 29 Q HN 0.691 nan 8.270 nan 0.000 0.426 30 A N 0.688 123.575 122.820 0.112 0.000 2.024 30 A HA -0.128 4.308 4.320 0.195 0.000 0.220 30 A C 1.801 179.428 177.584 0.070 0.000 1.164 30 A CA 1.022 53.104 52.037 0.075 0.000 0.643 30 A CB -0.429 18.607 19.000 0.061 0.000 0.806 30 A HN 0.308 nan 8.150 nan 0.000 0.451 31 L N -1.401 119.873 121.223 0.086 0.000 2.591 31 L HA 0.234 4.691 4.340 0.195 0.000 0.228 31 L C 1.488 178.411 176.870 0.089 0.000 1.133 31 L CA 0.481 55.365 54.840 0.073 0.000 0.880 31 L CB -0.197 41.898 42.059 0.060 0.000 1.033 31 L HN 0.562 nan 8.230 nan 0.000 0.450 32 G N -0.989 107.875 108.800 0.106 0.000 2.134 32 G HA2 -0.290 3.787 3.960 0.195 0.000 0.209 32 G HA3 -0.290 3.787 3.960 0.195 0.000 0.209 32 G C -0.211 174.778 174.900 0.148 0.000 0.993 32 G CA -0.389 44.767 45.100 0.094 0.000 0.669 32 G HN 0.324 nan 8.290 nan 0.000 0.519 33 W N 1.269 122.563 121.300 -0.010 0.000 2.251 33 W HA 0.516 5.296 4.660 0.199 0.000 0.327 33 W C -0.103 176.407 176.519 -0.016 0.000 1.361 33 W CA -0.499 56.834 57.345 -0.020 0.000 1.234 33 W CB 0.888 30.334 29.460 -0.023 0.000 1.212 33 W HN 0.344 nan 8.180 nan 0.000 0.557 34 V N 9.003 128.673 119.914 -0.407 0.000 2.349 34 V HA 0.336 4.573 4.120 0.195 0.000 0.284 34 V C 1.024 176.630 176.094 -0.812 0.000 1.014 34 V CA -0.187 61.788 62.300 -0.541 0.000 0.826 34 V CB 0.326 32.010 31.823 -0.231 0.000 1.009 34 V HN 0.860 nan 8.190 nan 0.000 0.431 35 A N 3.543 125.684 122.820 -1.131 0.000 1.908 35 A HA -0.129 4.308 4.320 0.195 0.000 0.218 35 A C 2.225 179.703 177.584 -0.177 0.000 1.181 35 A CA 2.439 54.021 52.037 -0.758 0.000 0.627 35 A CB -0.344 18.290 19.000 -0.610 0.000 0.818 35 A HN 0.699 nan 8.150 nan 0.000 0.445 36 S N -0.583 115.043 115.700 -0.123 0.000 2.474 36 S HA -0.060 4.527 4.470 0.195 0.000 0.235 36 S C 1.598 176.291 174.600 0.156 0.000 0.997 36 S CA 1.234 59.489 58.200 0.091 0.000 0.949 36 S CB -0.094 63.116 63.200 0.016 0.000 0.766 36 S HN 0.632 nan 8.310 nan 0.000 0.517 37 K N 0.094 120.459 120.400 -0.059 0.000 2.354 37 K HA 0.202 4.639 4.320 0.195 0.000 0.194 37 K C 1.075 177.423 176.600 -0.419 0.000 1.038 37 K CA 0.446 56.673 56.287 -0.101 0.000 1.052 37 K CB 0.354 32.807 32.500 -0.077 0.000 0.861 37 K HN 0.312 nan 8.250 nan 0.000 0.535 38 G N 4.042 112.431 108.800 -0.685 0.000 2.323 38 G HA2 -0.254 3.823 3.960 0.195 0.000 0.292 38 G HA3 -0.254 3.823 3.960 0.195 0.000 0.292 38 G C 0.154 174.902 174.900 -0.254 0.000 1.040 38 G CA 0.714 45.289 45.100 -0.875 0.000 0.942 38 G HN 0.510 nan 8.290 nan 0.000 0.506 39 N N -0.462 118.237 118.700 -0.001 0.000 2.251 39 N HA 0.191 5.048 4.740 0.195 0.000 0.217 39 N C 1.687 177.307 175.510 0.183 0.000 1.124 39 N CA 0.184 53.277 53.050 0.071 0.000 0.843 39 N CB 0.164 38.679 38.487 0.048 0.000 1.024 39 N HN 0.431 nan 8.380 nan 0.000 0.501 40 L N 0.953 122.332 121.223 0.260 0.000 2.081 40 L HA -0.057 4.400 4.340 0.195 0.000 0.212 40 L C 2.191 179.092 176.870 0.050 0.000 1.080 40 L CA 1.885 56.754 54.840 0.048 0.000 0.754 40 L CB -0.744 41.102 42.059 -0.353 0.000 0.893 40 L HN 0.292 nan 8.230 nan 0.000 0.433 41 A N -1.386 121.494 122.820 0.100 0.000 2.067 41 A HA -0.164 4.273 4.320 0.195 0.000 0.219 41 A C 1.932 179.529 177.584 0.022 0.000 1.158 41 A CA 1.597 53.664 52.037 0.049 0.000 0.661 41 A CB -0.606 18.401 19.000 0.012 0.000 0.801 41 A HN 0.534 nan 8.150 nan 0.000 0.452 42 D N -0.498 119.923 120.400 0.034 0.000 2.162 42 D HA -0.080 4.677 4.640 0.195 0.000 0.203 42 D C 2.070 178.387 176.300 0.027 0.000 0.967 42 D CA 1.872 55.888 54.000 0.025 0.000 0.840 42 D CB -0.018 40.799 40.800 0.029 0.000 0.972 42 D HN 0.477 nan 8.370 nan 0.000 0.482 43 V N -2.532 117.409 119.914 0.043 0.000 3.565 43 V HA 0.559 4.796 4.120 0.195 0.000 0.260 43 V C 0.767 176.873 176.094 0.020 0.000 1.231 43 V CA 0.589 62.914 62.300 0.042 0.000 1.100 43 V CB 0.287 32.156 31.823 0.078 0.000 0.807 43 V HN 0.057 nan 8.190 nan 0.000 0.454 44 A N 1.517 124.338 122.820 0.002 0.000 3.474 44 A HA 0.630 5.067 4.320 0.195 0.000 0.251 44 A C -2.831 174.734 177.584 -0.033 0.000 1.062 44 A CA -0.930 51.092 52.037 -0.025 0.000 0.945 44 A CB 0.066 19.033 19.000 -0.055 0.000 1.296 44 A HN 0.378 nan 8.150 nan 0.000 0.592 45 P HA 0.252 nan 4.420 nan 0.000 0.266 45 P C 1.164 178.437 177.300 -0.046 0.000 1.195 45 P CA 2.025 65.108 63.100 -0.028 0.000 0.768 45 P CB 0.977 32.662 31.700 -0.026 0.000 0.838 46 G N 1.369 110.134 108.800 -0.058 0.000 2.234 46 G HA2 -0.213 3.864 3.960 0.195 0.000 0.260 46 G HA3 -0.213 3.864 3.960 0.195 0.000 0.260 46 G C 0.220 175.054 174.900 -0.109 0.000 0.987 46 G CA 0.135 45.186 45.100 -0.081 0.000 0.625 46 G HN 0.569 nan 8.290 nan 0.000 0.532 47 K N 0.745 121.084 120.400 -0.100 0.000 2.087 47 K HA 0.729 5.166 4.320 0.195 0.000 0.255 47 K C -0.105 176.393 176.600 -0.170 0.000 0.988 47 K CA -0.196 55.992 56.287 -0.165 0.000 0.915 47 K CB 1.608 34.018 32.500 -0.150 0.000 1.043 47 K HN 0.197 nan 8.250 nan 0.000 0.457 48 S N 0.909 116.405 115.700 -0.340 0.000 2.568 48 S HA 0.471 5.058 4.470 0.195 0.000 0.293 48 S C -0.111 174.315 174.600 -0.290 0.000 1.089 48 S CA -0.874 57.109 58.200 -0.360 0.000 0.945 48 S CB 1.174 64.102 63.200 -0.453 0.000 1.077 48 S HN 0.304 nan 8.310 nan 0.000 0.485 49 I N 2.296 122.697 120.570 -0.282 0.000 2.529 49 I HA 0.583 4.870 4.170 0.195 0.000 0.284 49 I C 0.939 177.161 176.117 0.174 0.000 1.082 49 I CA 0.570 61.786 61.300 -0.139 0.000 1.406 49 I CB -0.026 37.811 38.000 -0.271 0.000 1.405 49 I HN 0.869 nan 8.210 nan 0.000 0.548 50 G N 2.467 111.403 108.800 0.227 0.000 2.411 50 G HA2 0.510 4.587 3.960 0.195 0.000 0.295 50 G HA3 0.510 4.587 3.960 0.195 0.000 0.295 50 G C -0.081 174.918 174.900 0.165 0.000 1.542 50 G CA 0.166 45.400 45.100 0.223 0.000 0.814 50 G HN 1.003 nan 8.290 nan 0.000 0.557 51 G N -0.234 108.669 108.800 0.172 0.000 2.201 51 G HA2 -0.180 3.897 3.960 0.195 0.000 0.212 51 G HA3 -0.180 3.897 3.960 0.195 0.000 0.212 51 G C -0.045 174.936 174.900 0.134 0.000 0.994 51 G CA 0.388 45.602 45.100 0.191 0.000 0.644 51 G HN 0.829 nan 8.290 nan 0.000 0.508 52 D N 1.135 121.611 120.400 0.127 0.000 2.339 52 D HA 0.347 5.104 4.640 0.195 0.000 0.245 52 D C 1.172 177.528 176.300 0.092 0.000 1.115 52 D CA -0.182 53.882 54.000 0.106 0.000 0.917 52 D CB 0.921 41.794 40.800 0.122 0.000 1.192 52 D HN 0.067 nan 8.370 nan 0.000 0.428 53 I N 1.539 122.149 120.570 0.068 0.000 2.710 53 I HA -0.052 4.235 4.170 0.195 0.000 0.286 53 I C 0.283 176.472 176.117 0.119 0.000 1.181 53 I CA 0.190 61.526 61.300 0.059 0.000 1.430 53 I CB -0.485 37.525 38.000 0.018 0.000 1.367 53 I HN 0.218 nan 8.210 nan 0.000 0.577 54 F N 5.908 125.853 119.950 -0.009 0.000 2.411 54 F HA 0.234 4.881 4.527 0.199 0.000 0.352 54 F C 1.304 177.088 175.800 -0.028 0.000 1.123 54 F CA -0.617 57.369 58.000 -0.023 0.000 1.044 54 F CB 1.524 40.524 39.000 0.000 0.000 1.135 54 F HN 0.541 nan 8.300 nan 0.000 0.461 55 S N 3.321 118.539 115.700 -0.803 0.000 2.496 55 S HA -0.045 4.542 4.470 0.195 0.000 0.224 55 S C 0.959 175.211 174.600 -0.580 0.000 0.996 55 S CA 0.750 58.642 58.200 -0.513 0.000 0.927 55 S CB -0.616 62.366 63.200 -0.364 0.000 0.774 55 S HN 0.859 nan 8.310 nan 0.000 0.524 56 N N 1.824 119.880 118.700 -1.073 0.000 2.721 56 N HA -0.226 4.631 4.740 0.195 0.000 0.249 56 N C 0.556 175.897 175.510 -0.282 0.000 1.072 56 N CA 1.003 53.751 53.050 -0.504 0.000 0.710 56 N CB -1.356 36.971 38.487 -0.266 0.000 0.993 56 N HN 0.829 nan 8.380 nan 0.000 0.547 57 R N -0.233 120.089 120.500 -0.297 0.000 2.120 57 R HA -0.034 4.423 4.340 0.195 0.000 0.234 57 R C 1.300 177.544 176.300 -0.094 0.000 1.123 57 R CA 1.961 57.961 56.100 -0.167 0.000 0.975 57 R CB -0.463 29.743 30.300 -0.156 0.000 0.866 57 R HN 0.517 nan 8.270 nan 0.000 0.446 58 E N 0.735 120.898 120.200 -0.061 0.000 2.511 58 E HA 0.088 4.554 4.350 0.195 0.000 0.196 58 E C 0.614 177.206 176.600 -0.014 0.000 1.066 58 E CA 0.278 56.674 56.400 -0.007 0.000 0.871 58 E CB 0.091 29.824 29.700 0.055 0.000 0.863 58 E HN 0.616 nan 8.360 nan 0.000 0.520 59 G N 2.361 111.126 108.800 -0.057 0.000 2.321 59 G HA2 -0.370 3.707 3.960 0.195 0.000 0.287 59 G HA3 -0.370 3.707 3.960 0.195 0.000 0.287 59 G C 0.780 175.631 174.900 -0.082 0.000 1.018 59 G CA 0.955 46.010 45.100 -0.075 0.000 0.855 59 G HN 0.295 nan 8.290 nan 0.000 0.507 60 K N -1.108 119.249 120.400 -0.073 0.000 2.155 60 K HA 0.128 4.565 4.320 0.195 0.000 0.203 60 K C 1.361 177.787 176.600 -0.290 0.000 1.052 60 K CA 0.515 56.763 56.287 -0.066 0.000 0.948 60 K CB 0.157 32.755 32.500 0.163 0.000 0.728 60 K HN 0.465 nan 8.250 nan 0.000 0.448 61 L N 3.323 124.202 121.223 -0.573 0.000 2.350 61 L HA 0.195 4.652 4.340 0.195 0.000 0.275 61 L C -2.119 174.495 176.870 -0.426 0.000 1.099 61 L CA -2.355 51.940 54.840 -0.908 0.000 0.808 61 L CB 0.306 41.275 42.059 -1.816 0.000 1.149 61 L HN -0.063 nan 8.230 nan 0.000 0.442 62 P HA 0.021 nan 4.420 nan 0.000 0.263 62 P C -0.160 177.267 177.300 0.211 0.000 1.195 62 P CA -0.012 63.117 63.100 0.048 0.000 0.762 62 P CB 0.586 32.368 31.700 0.136 0.000 0.799 63 G N 2.561 111.434 108.800 0.122 0.000 2.477 63 G HA2 0.578 4.655 3.960 0.195 0.000 0.304 63 G HA3 0.578 4.655 3.960 0.195 0.000 0.304 63 G C -0.884 174.064 174.900 0.080 0.000 1.175 63 G CA -0.471 44.710 45.100 0.135 0.000 0.907 63 G HN 0.611 nan 8.290 nan 0.000 0.509 64 K N -0.242 120.183 120.400 0.042 0.000 2.592 64 K HA 0.249 4.686 4.320 0.195 0.000 0.259 64 K C -0.414 176.169 176.600 -0.028 0.000 0.937 64 K CA -0.587 55.699 56.287 -0.002 0.000 0.874 64 K CB 1.017 33.506 32.500 -0.019 0.000 1.339 64 K HN 0.627 nan 8.250 nan 0.000 0.425 65 S N 1.658 117.343 115.700 -0.026 0.000 2.575 65 S HA 0.322 4.909 4.470 0.195 0.000 0.295 65 S C 1.202 175.769 174.600 -0.055 0.000 1.267 65 S CA 0.538 58.718 58.200 -0.034 0.000 1.074 65 S CB 0.659 63.843 63.200 -0.026 0.000 0.829 65 S HN 1.160 nan 8.310 nan 0.000 0.497 66 G N 2.057 110.819 108.800 -0.063 0.000 2.225 66 G HA2 -0.307 3.770 3.960 0.195 0.000 0.254 66 G HA3 -0.307 3.770 3.960 0.195 0.000 0.254 66 G C 0.128 174.950 174.900 -0.131 0.000 0.988 66 G CA 0.224 45.273 45.100 -0.085 0.000 0.625 66 G HN 0.906 nan 8.290 nan 0.000 0.527 67 R N 1.194 121.608 120.500 -0.144 0.000 2.265 67 R HA 0.539 4.996 4.340 0.195 0.000 0.314 67 R C -0.812 175.336 176.300 -0.254 0.000 1.053 67 R CA 0.229 56.178 56.100 -0.250 0.000 0.931 67 R CB 0.489 30.625 30.300 -0.273 0.000 1.024 67 R HN 0.103 nan 8.270 nan 0.000 0.457 68 T N 4.628 118.975 114.554 -0.344 0.000 2.797 68 T HA 0.294 4.761 4.350 0.195 0.000 0.279 68 T C -1.125 173.313 174.700 -0.437 0.000 0.991 68 T CA -0.313 61.623 62.100 -0.273 0.000 0.979 68 T CB 0.586 69.330 68.868 -0.206 0.000 0.943 68 T HN 0.502 nan 8.240 nan 0.000 0.444 69 W N 2.520 123.732 121.300 -0.147 0.000 2.433 69 W HA 0.629 5.400 4.660 0.185 0.000 0.315 69 W C 0.709 177.118 176.519 -0.183 0.000 1.087 69 W CA -0.868 56.383 57.345 -0.156 0.000 1.205 69 W CB 1.096 30.546 29.460 -0.016 0.000 1.288 69 W HN 0.359 nan 8.180 nan 0.000 0.504 70 R N 1.472 121.858 120.500 -0.189 0.000 2.919 70 R HA 0.560 5.017 4.340 0.195 0.000 0.260 70 R C -0.650 175.510 176.300 -0.233 0.000 1.067 70 R CA -1.123 54.786 56.100 -0.319 0.000 1.003 70 R CB 2.356 32.253 30.300 -0.672 0.000 1.192 70 R HN 0.604 nan 8.270 nan 0.000 0.488 71 E N 0.022 120.231 120.200 0.014 0.000 2.393 71 E HA 0.797 5.264 4.350 0.195 0.000 0.273 71 E C -1.737 175.018 176.600 0.259 0.000 0.918 71 E CA -1.254 55.257 56.400 0.184 0.000 0.773 71 E CB 2.268 32.100 29.700 0.219 0.000 1.275 71 E HN 0.563 nan 8.360 nan 0.000 0.451 72 A N 1.620 124.583 122.820 0.238 0.000 2.574 72 A HA 0.491 4.928 4.320 0.195 0.000 0.297 72 A C -1.645 176.035 177.584 0.161 0.000 1.062 72 A CA -0.943 51.179 52.037 0.142 0.000 0.686 72 A CB 1.533 20.433 19.000 -0.167 0.000 1.285 72 A HN 0.619 nan 8.150 nan 0.000 0.403 73 D N 1.098 121.628 120.400 0.217 0.000 2.345 73 D HA 0.504 5.261 4.640 0.195 0.000 0.247 73 D C -0.050 176.319 176.300 0.115 0.000 1.108 73 D CA 0.414 54.486 54.000 0.121 0.000 0.894 73 D CB 0.750 41.576 40.800 0.042 0.000 1.203 73 D HN 0.284 nan 8.370 nan 0.000 0.430 74 I N 2.199 122.738 120.570 -0.053 0.000 2.603 74 I HA 0.205 4.491 4.170 0.195 0.000 0.300 74 I C 0.538 176.545 176.117 -0.183 0.000 1.017 74 I CA -0.619 60.542 61.300 -0.232 0.000 1.098 74 I CB 1.428 38.958 38.000 -0.783 0.000 1.279 74 I HN 0.354 nan 8.210 nan 0.000 0.437 75 N N 2.278 120.877 118.700 -0.168 0.000 2.741 75 N HA -0.295 4.562 4.740 0.195 0.000 0.251 75 N C -0.445 175.048 175.510 -0.028 0.000 1.112 75 N CA 0.768 53.756 53.050 -0.103 0.000 0.750 75 N CB -1.742 36.682 38.487 -0.106 0.000 1.119 75 N HN 0.639 nan 8.380 nan 0.000 0.561 76 Y N 1.221 121.455 120.300 -0.110 0.000 2.319 76 Y HA 0.376 5.041 4.550 0.193 0.000 0.328 76 Y C 1.834 177.676 175.900 -0.097 0.000 1.133 76 Y CA 1.071 59.118 58.100 -0.089 0.000 1.265 76 Y CB 0.780 39.180 38.460 -0.099 0.000 1.218 76 Y HN 0.179 nan 8.280 nan 0.000 0.508 77 T N -0.475 113.489 114.554 -0.983 0.000 3.176 77 T HA 0.327 4.794 4.350 0.195 0.000 0.259 77 T C 0.052 174.203 174.700 -0.914 0.000 0.978 77 T CA 0.410 62.083 62.100 -0.712 0.000 1.050 77 T CB -0.299 68.354 68.868 -0.358 0.000 1.136 77 T HN 0.675 nan 8.240 nan 0.000 0.465 78 S N -0.565 114.548 115.700 -0.979 0.000 2.587 78 S HA 0.672 5.259 4.470 0.195 0.000 0.269 78 S C 0.208 174.699 174.600 -0.182 0.000 1.154 78 S CA -0.080 57.837 58.200 -0.473 0.000 0.824 78 S CB 1.212 64.287 63.200 -0.210 0.000 1.118 78 S HN 1.762 nan 8.310 nan 0.000 0.462 79 G N 0.599 109.430 108.800 0.051 0.000 2.584 79 G HA2 -0.029 4.048 3.960 0.195 0.000 0.229 79 G HA3 -0.029 4.048 3.960 0.195 0.000 0.229 79 G C -0.602 174.409 174.900 0.185 0.000 1.320 79 G CA -0.344 44.809 45.100 0.088 0.000 0.891 79 G HN 1.185 nan 8.290 nan 0.000 0.573 80 F N 1.803 121.909 119.950 0.260 0.000 2.553 80 F HA 0.428 5.071 4.527 0.194 0.000 0.356 80 F C 1.883 177.877 175.800 0.322 0.000 1.142 80 F CA 0.327 58.487 58.000 0.266 0.000 1.322 80 F CB 0.442 39.551 39.000 0.181 0.000 1.126 80 F HN 0.465 nan 8.300 nan 0.000 0.599 81 R N 1.695 122.446 120.500 0.419 0.000 2.694 81 R HA 0.083 4.540 4.340 0.195 0.000 0.268 81 R C 0.099 176.568 176.300 0.282 0.000 1.061 81 R CA -0.442 55.819 56.100 0.267 0.000 1.133 81 R CB 0.219 30.609 30.300 0.151 0.000 1.020 81 R HN 0.709 nan 8.270 nan 0.000 0.475 82 N N -0.867 117.952 118.700 0.199 0.000 2.514 82 N HA 0.036 4.893 4.740 0.195 0.000 0.299 82 N C 0.159 175.614 175.510 -0.090 0.000 1.292 82 N CA -0.567 52.546 53.050 0.105 0.000 0.963 82 N CB 0.331 38.872 38.487 0.090 0.000 1.124 82 N HN 0.455 nan 8.380 nan 0.000 0.580 83 S N -3.053 112.525 115.700 -0.204 0.000 2.557 83 S HA 0.178 4.765 4.470 0.195 0.000 0.223 83 S C -0.715 173.649 174.600 -0.393 0.000 0.969 83 S CA -0.568 57.280 58.200 -0.586 0.000 0.927 83 S CB -0.547 62.464 63.200 -0.314 0.000 0.806 83 S HN 0.458 nan 8.310 nan 0.000 0.489 84 D N 3.002 123.295 120.400 -0.178 0.000 2.280 84 D HA 0.436 5.193 4.640 0.195 0.000 0.243 84 D C 0.032 176.303 176.300 -0.048 0.000 1.129 84 D CA -0.058 53.927 54.000 -0.025 0.000 0.848 84 D CB 0.784 41.590 40.800 0.010 0.000 1.107 84 D HN 0.196 nan 8.370 nan 0.000 0.471 85 R N 1.881 122.406 120.500 0.042 0.000 2.673 85 R HA 0.522 4.979 4.340 0.195 0.000 0.281 85 R C -0.503 175.985 176.300 0.314 0.000 0.991 85 R CA -0.896 55.251 56.100 0.079 0.000 0.896 85 R CB 2.203 32.471 30.300 -0.055 0.000 1.201 85 R HN 0.412 nan 8.270 nan 0.000 0.457 86 I N 2.620 123.370 120.570 0.300 0.000 2.385 86 I HA 0.276 4.563 4.170 0.195 0.000 0.294 86 I C -0.816 175.517 176.117 0.360 0.000 0.988 86 I CA -0.751 60.779 61.300 0.384 0.000 1.265 86 I CB 0.805 39.004 38.000 0.332 0.000 1.388 86 I HN 0.218 nan 8.210 nan 0.000 0.480 87 L N 8.814 130.264 121.223 0.378 0.000 2.333 87 L HA 0.441 4.898 4.340 0.195 0.000 0.280 87 L C -1.146 176.087 176.870 0.605 0.000 1.004 87 L CA -0.671 54.365 54.840 0.326 0.000 0.820 87 L CB 1.158 43.226 42.059 0.015 0.000 1.247 87 L HN 0.558 nan 8.230 nan 0.000 0.416 88 Y N 0.595 121.169 120.300 0.456 0.000 2.421 88 Y HA 0.686 5.357 4.550 0.201 0.000 0.339 88 Y C 0.028 175.923 175.900 -0.008 0.000 0.996 88 Y CA -1.333 56.967 58.100 0.334 0.000 1.046 88 Y CB 1.166 39.790 38.460 0.273 0.000 1.226 88 Y HN 0.559 nan 8.280 nan 0.000 0.445 89 S N 0.702 116.120 115.700 -0.470 0.000 2.669 89 S HA 0.280 4.867 4.470 0.195 0.000 0.270 89 S C 0.960 175.054 174.600 -0.843 0.000 1.225 89 S CA -0.140 57.408 58.200 -1.087 0.000 0.991 89 S CB 1.181 63.413 63.200 -1.614 0.000 0.987 89 S HN 1.096 nan 8.310 nan 0.000 0.552 90 S N -0.212 114.989 115.700 -0.831 0.000 2.507 90 S HA -0.096 4.491 4.470 0.195 0.000 0.235 90 S C 0.593 174.599 174.600 -0.990 0.000 0.988 90 S CA 0.779 58.464 58.200 -0.858 0.000 0.944 90 S CB -0.738 62.148 63.200 -0.523 0.000 0.762 90 S HN 0.868 nan 8.310 nan 0.000 0.526 91 D N -0.918 119.038 120.400 -0.740 0.000 2.463 91 D HA 0.086 4.843 4.640 0.195 0.000 0.224 91 D C -0.282 175.893 176.300 -0.208 0.000 1.174 91 D CA -0.750 52.974 54.000 -0.459 0.000 0.829 91 D CB -1.337 39.323 40.800 -0.234 0.000 0.993 91 D HN 0.602 nan 8.370 nan 0.000 0.497 92 W N 0.476 121.754 121.300 -0.036 0.000 4.141 92 W HA -0.245 4.439 4.660 0.040 0.000 0.336 92 W C -0.290 176.268 176.519 0.065 0.000 1.258 92 W CA -0.516 56.859 57.345 0.049 0.000 0.747 92 W CB -2.314 27.189 29.460 0.071 0.000 2.338 92 W HN 0.069 nan 8.180 nan 0.000 1.410 93 L N 2.037 123.356 121.223 0.160 0.000 2.499 93 L HA 0.160 4.617 4.340 0.195 0.000 0.273 93 L C 1.006 178.118 176.870 0.404 0.000 1.195 93 L CA 0.296 55.290 54.840 0.256 0.000 0.882 93 L CB 0.014 42.287 42.059 0.357 0.000 1.133 93 L HN -0.037 nan 8.230 nan 0.000 0.483 94 I N 3.522 124.285 120.570 0.321 0.000 2.418 94 I HA 0.348 4.635 4.170 0.195 0.000 0.287 94 I C -0.759 175.457 176.117 0.165 0.000 1.008 94 I CA -0.569 60.943 61.300 0.352 0.000 1.104 94 I CB 1.479 39.626 38.000 0.246 0.000 1.264 94 I HN 0.423 nan 8.210 nan 0.000 0.438 95 Y N 4.591 125.047 120.300 0.260 0.000 2.549 95 Y HA 0.525 5.192 4.550 0.195 0.000 0.339 95 Y C 0.088 176.080 175.900 0.153 0.000 1.053 95 Y CA -0.750 57.438 58.100 0.147 0.000 1.105 95 Y CB 2.225 40.702 38.460 0.029 0.000 1.258 95 Y HN 0.489 nan 8.280 nan 0.000 0.478 96 K N -0.508 120.023 120.400 0.219 0.000 2.385 96 K HA 0.813 5.250 4.320 0.195 0.000 0.248 96 K C -1.344 175.319 176.600 0.105 0.000 0.955 96 K CA -0.826 55.521 56.287 0.099 0.000 0.816 96 K CB 2.370 34.632 32.500 -0.396 0.000 1.250 96 K HN 0.552 nan 8.250 nan 0.000 0.434 97 T N 0.136 114.728 114.554 0.064 0.000 2.912 97 T HA 0.333 4.800 4.350 0.195 0.000 0.299 97 T C -0.231 174.426 174.700 -0.073 0.000 1.052 97 T CA -0.455 61.573 62.100 -0.119 0.000 0.996 97 T CB 1.430 70.080 68.868 -0.364 0.000 1.070 97 T HN 0.777 nan 8.240 nan 0.000 0.465 98 T N -0.063 114.427 114.554 -0.107 0.000 3.132 98 T HA 0.268 4.735 4.350 0.195 0.000 0.274 98 T C 0.092 174.727 174.700 -0.109 0.000 1.011 98 T CA -0.167 61.902 62.100 -0.052 0.000 0.899 98 T CB -0.103 68.762 68.868 -0.006 0.000 1.089 98 T HN 0.634 nan 8.240 nan 0.000 0.543 99 D N -0.239 120.058 120.400 -0.172 0.000 2.837 99 D HA 0.117 4.874 4.640 0.195 0.000 0.340 99 D C -0.173 176.086 176.300 -0.069 0.000 1.451 99 D CA -0.748 53.191 54.000 -0.101 0.000 0.798 99 D CB -1.326 39.425 40.800 -0.081 0.000 1.169 99 D HN 0.412 nan 8.370 nan 0.000 0.449 100 H N 0.073 118.992 119.070 -0.253 0.000 2.748 100 H HA -0.248 4.426 4.556 0.197 0.000 0.322 100 H C -0.467 174.755 175.328 -0.176 0.000 1.208 100 H CA 0.933 56.800 56.048 -0.302 0.000 1.151 100 H CB -1.954 27.783 29.762 -0.042 0.000 1.505 100 H HN 0.290 nan 8.280 nan 0.000 0.429 101 Y N -3.521 116.678 120.300 -0.169 0.000 4.490 101 Y HA -0.409 4.255 4.550 0.190 0.000 0.233 101 Y C 1.620 177.303 175.900 -0.362 0.000 1.101 101 Y CA 1.222 59.120 58.100 -0.336 0.000 2.010 101 Y CB -2.123 36.416 38.460 0.132 0.000 1.622 101 Y HN 0.615 nan 8.280 nan 0.000 0.675 102 Q N 0.079 119.747 119.800 -0.219 0.000 2.107 102 Q HA 0.043 4.500 4.340 0.195 0.000 0.195 102 Q C 1.178 177.021 176.000 -0.262 0.000 0.964 102 Q CA 1.459 57.177 55.803 -0.142 0.000 0.833 102 Q CB 0.279 28.981 28.738 -0.060 0.000 0.910 102 Q HN 0.573 nan 8.270 nan 0.000 0.465 103 T N -1.500 112.833 114.554 -0.370 0.000 2.856 103 T HA 0.639 5.106 4.350 0.195 0.000 0.283 103 T C -0.783 173.647 174.700 -0.451 0.000 1.008 103 T CA -0.739 61.190 62.100 -0.284 0.000 0.997 103 T CB 1.083 69.879 68.868 -0.119 0.000 0.992 103 T HN -0.043 nan 8.240 nan 0.000 0.454 104 F N 1.114 121.062 119.950 -0.004 0.000 2.551 104 F HA 0.705 5.349 4.527 0.196 0.000 0.316 104 F C 0.580 176.440 175.800 0.100 0.000 1.089 104 F CA -0.670 57.342 58.000 0.020 0.000 0.915 104 F CB 2.769 41.740 39.000 -0.048 0.000 1.186 104 F HN 0.942 nan 8.300 nan 0.000 0.456 105 T N -1.074 113.673 114.554 0.320 0.000 2.909 105 T HA 0.424 4.891 4.350 0.195 0.000 0.299 105 T C -0.995 173.757 174.700 0.087 0.000 1.073 105 T CA -1.166 61.060 62.100 0.210 0.000 0.999 105 T CB 2.001 70.900 68.868 0.052 0.000 1.098 105 T HN 0.651 nan 8.240 nan 0.000 0.477 106 K N 1.862 122.165 120.400 -0.162 0.000 2.350 106 K HA 0.380 4.817 4.320 0.195 0.000 0.279 106 K C 0.676 177.097 176.600 -0.298 0.000 1.027 106 K CA -0.513 55.393 56.287 -0.635 0.000 0.969 106 K CB 0.281 32.419 32.500 -0.603 0.000 0.954 106 K HN 0.766 nan 8.250 nan 0.000 0.474 107 I N 0.140 120.558 120.570 -0.253 0.000 4.403 107 I HA 0.284 4.571 4.170 0.195 0.000 0.331 107 I C 0.118 176.191 176.117 -0.073 0.000 1.327 107 I CA -0.638 60.589 61.300 -0.122 0.000 1.175 107 I CB 0.412 38.362 38.000 -0.084 0.000 1.165 107 I HN 0.312 nan 8.210 nan 0.000 0.413 108 R N 0.000 120.452 120.500 -0.080 0.000 2.786 108 R HA 0.000 4.457 4.340 0.195 0.000 0.208 108 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 108 R CB 0.000 30.321 30.300 0.035 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535