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 1n5t_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 3 E N 0.109 120.288 120.200 -0.035 0.000 2.436 3 E HA 0.159 4.509 4.350 0.001 0.000 0.262 3 E C 1.757 178.351 176.600 -0.010 0.000 1.063 3 E CA 0.768 57.154 56.400 -0.023 0.000 0.944 3 E CB 1.083 30.771 29.700 -0.020 0.000 0.950 3 E HN 1.195 nan 8.360 nan 0.000 0.444 4 V N 0.591 120.501 119.914 -0.007 0.000 2.626 4 V HA -0.180 3.940 4.120 0.001 0.000 0.252 4 V C 1.221 177.326 176.094 0.019 0.000 1.067 4 V CA 1.845 64.153 62.300 0.013 0.000 1.081 4 V CB -0.490 31.319 31.823 -0.024 0.000 0.686 4 V HN 0.577 nan 8.190 nan 0.000 0.468 5 N N 0.033 118.735 118.700 0.003 0.000 2.273 5 N HA 0.048 4.789 4.740 0.001 0.000 0.231 5 N C 0.064 175.576 175.510 0.003 0.000 1.134 5 N CA -0.145 52.908 53.050 0.006 0.000 0.856 5 N CB -0.293 38.194 38.487 -0.001 0.000 1.068 5 N HN 0.571 nan 8.380 nan 0.000 0.510 6 D N 2.577 122.977 120.400 -0.001 0.000 2.450 6 D HA 0.050 4.691 4.640 0.001 0.000 0.247 6 D C -1.199 175.102 176.300 0.002 0.000 1.162 6 D CA -1.450 52.547 54.000 -0.006 0.000 0.879 6 D CB 1.596 42.386 40.800 -0.017 0.000 1.163 6 D HN 0.103 nan 8.370 nan 0.000 0.472 7 P HA -0.086 nan 4.420 nan 0.000 0.228 7 P C 0.941 178.250 177.300 0.016 0.000 1.151 7 P CA 0.638 63.745 63.100 0.012 0.000 0.770 7 P CB 0.263 31.969 31.700 0.011 0.000 0.786 8 R N -0.313 120.192 120.500 0.009 0.000 2.235 8 R HA 0.053 4.393 4.340 0.001 0.000 0.213 8 R C 0.487 176.803 176.300 0.028 0.000 1.059 8 R CA 0.303 56.412 56.100 0.016 0.000 0.997 8 R CB -0.362 29.937 30.300 -0.000 0.000 0.884 8 R HN 0.084 nan 8.270 nan 0.000 0.462 9 V N 1.354 121.280 119.914 0.020 0.000 2.381 9 V HA 0.076 4.197 4.120 0.001 0.000 0.257 9 V C 1.267 177.403 176.094 0.070 0.000 1.057 9 V CA 0.365 62.685 62.300 0.034 0.000 1.013 9 V CB 0.950 32.777 31.823 0.007 0.000 1.069 9 V HN 0.359 nan 8.190 nan 0.000 0.484 10 G N 3.820 112.693 108.800 0.123 0.000 3.020 10 G HA2 0.212 4.173 3.960 0.001 0.000 0.217 10 G HA3 0.212 4.173 3.960 0.001 0.000 0.217 10 G C -0.163 174.882 174.900 0.242 0.000 1.144 10 G CA 0.134 45.322 45.100 0.145 0.000 0.760 10 G HN 0.523 nan 8.290 nan 0.000 0.548 11 F N 0.299 120.287 119.950 0.063 0.000 2.615 11 F HA 0.616 5.143 4.527 0.001 0.000 0.312 11 F C -1.587 174.256 175.800 0.071 0.000 1.119 11 F CA -0.996 57.043 58.000 0.064 0.000 0.979 11 F CB 1.921 40.963 39.000 0.070 0.000 1.266 11 F HN -0.139 nan 8.300 nan 0.000 0.444 12 V N 4.412 123.961 119.914 -0.609 0.000 2.735 12 V HA 0.914 5.035 4.120 0.001 0.000 0.310 12 V C -0.684 174.990 176.094 -0.700 0.000 1.061 12 V CA -0.530 61.453 62.300 -0.529 0.000 0.913 12 V CB 1.721 33.266 31.823 -0.464 0.000 1.005 12 V HN 1.033 nan 8.190 nan 0.000 0.428 13 A N 3.681 126.244 122.820 -0.429 0.000 2.365 13 A HA 0.902 5.222 4.320 0.001 0.000 0.318 13 A C -1.155 176.227 177.584 -0.337 0.000 1.091 13 A CA -0.583 51.232 52.037 -0.371 0.000 0.763 13 A CB 1.875 20.763 19.000 -0.188 0.000 1.248 13 A HN 0.704 nan 8.150 nan 0.000 0.442 14 V N 2.956 122.667 119.914 -0.338 0.000 2.409 14 V HA 0.397 4.518 4.120 0.001 0.000 0.290 14 V C -0.671 175.284 176.094 -0.232 0.000 1.017 14 V CA -0.422 61.755 62.300 -0.205 0.000 0.841 14 V CB 1.361 33.103 31.823 -0.134 0.000 1.003 14 V HN 0.651 nan 8.190 nan 0.000 0.426 15 V N 3.892 123.718 119.914 -0.147 0.000 2.357 15 V HA 0.485 4.605 4.120 0.001 0.000 0.284 15 V C 0.275 176.279 176.094 -0.149 0.000 1.018 15 V CA -0.278 61.904 62.300 -0.197 0.000 0.841 15 V CB 1.838 33.593 31.823 -0.113 0.000 0.991 15 V HN 0.842 nan 8.190 nan 0.000 0.437 16 T N 5.746 120.165 114.554 -0.224 0.000 2.794 16 T HA 0.634 4.985 4.350 0.001 0.000 0.280 16 T C -0.676 173.917 174.700 -0.178 0.000 0.987 16 T CA -0.032 62.021 62.100 -0.078 0.000 0.993 16 T CB 0.555 69.388 68.868 -0.057 0.000 0.939 16 T HN 0.324 nan 8.240 nan 0.000 0.449 17 F N 5.431 125.422 119.950 0.067 0.000 2.347 17 F HA 0.350 4.877 4.527 0.001 0.000 0.366 17 F C -1.943 173.893 175.800 0.061 0.000 1.107 17 F CA -2.751 55.295 58.000 0.076 0.000 1.058 17 F CB 1.395 40.462 39.000 0.112 0.000 1.236 17 F HN 0.270 nan 8.300 nan 0.000 0.456 18 P HA 0.180 nan 4.420 nan 0.000 0.276 18 P C -0.753 176.624 177.300 0.127 0.000 1.253 18 P CA 0.022 63.194 63.100 0.119 0.000 0.766 18 P CB 1.479 33.222 31.700 0.070 0.000 0.845 19 V N 0.624 120.603 119.914 0.108 0.000 3.046 19 V HA 0.479 4.599 4.120 0.001 0.000 0.316 19 V C 0.857 176.990 176.094 0.066 0.000 1.104 19 V CA -0.831 61.523 62.300 0.090 0.000 1.006 19 V CB 1.946 33.823 31.823 0.090 0.000 1.058 19 V HN 0.421 nan 8.190 nan 0.000 0.440 20 D N -0.035 120.398 120.400 0.055 0.000 2.349 20 D HA 0.450 5.091 4.640 0.001 0.000 0.215 20 D C 0.631 176.954 176.300 0.039 0.000 1.016 20 D CA 1.049 55.075 54.000 0.043 0.000 0.870 20 D CB 0.557 41.379 40.800 0.037 0.000 0.917 20 D HN 1.417 nan 8.370 nan 0.000 0.524 21 G N -0.638 108.188 108.800 0.044 0.000 2.313 21 G HA2 0.241 4.201 3.960 0.001 0.000 0.296 21 G HA3 0.241 4.201 3.960 0.001 0.000 0.296 21 G C -2.544 172.384 174.900 0.046 0.000 1.356 21 G CA -0.690 44.434 45.100 0.040 0.000 0.833 21 G HN -0.266 nan 8.290 nan 0.000 0.552 22 P HA -0.044 nan 4.420 nan 0.000 0.217 22 P C 2.072 179.407 177.300 0.058 0.000 1.148 22 P CA 2.427 65.556 63.100 0.049 0.000 0.828 22 P CB 0.105 31.826 31.700 0.034 0.000 0.783 23 A N -0.708 122.138 122.820 0.044 0.000 1.877 23 A HA -0.175 4.146 4.320 0.001 0.000 0.216 23 A C 2.251 179.880 177.584 0.074 0.000 1.186 23 A CA 2.472 54.540 52.037 0.051 0.000 0.620 23 A CB -1.884 17.136 19.000 0.032 0.000 0.822 23 A HN 0.174 nan 8.150 nan 0.000 0.443 24 T N 0.132 114.719 114.554 0.055 0.000 2.788 24 T HA -0.165 4.185 4.350 0.001 0.000 0.268 24 T C 2.010 176.735 174.700 0.041 0.000 1.044 24 T CA 1.591 63.718 62.100 0.045 0.000 1.139 24 T CB -0.285 68.608 68.868 0.042 0.000 0.867 24 T HN 0.600 nan 8.240 nan 0.000 0.454 25 Q N 0.159 119.994 119.800 0.059 0.000 2.045 25 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 25 Q C 2.270 178.295 176.000 0.041 0.000 0.991 25 Q CA 1.604 57.441 55.803 0.056 0.000 0.851 25 Q CB -0.325 28.461 28.738 0.079 0.000 0.911 25 Q HN 0.634 nan 8.270 nan 0.000 0.418 26 H N 0.716 119.779 119.070 -0.011 0.000 2.387 26 H HA -0.068 4.488 4.556 0.001 0.000 0.299 26 H C 1.706 177.007 175.328 -0.046 0.000 1.090 26 H CA 1.150 57.183 56.048 -0.025 0.000 1.332 26 H CB 0.433 30.185 29.762 -0.016 0.000 1.386 26 H HN 0.053 nan 8.280 nan 0.000 0.516 27 K N 0.448 120.856 120.400 0.013 0.000 2.155 27 K HA -0.088 4.232 4.320 0.001 0.000 0.203 27 K C 2.276 178.801 176.600 -0.125 0.000 1.052 27 K CA 0.227 56.487 56.287 -0.044 0.000 0.948 27 K CB -0.388 32.122 32.500 0.016 0.000 0.728 27 K HN 0.218 nan 8.250 nan 0.000 0.448 28 L N 1.211 122.358 121.223 -0.127 0.000 2.056 28 L HA -0.099 4.242 4.340 0.001 0.000 0.207 28 L C 2.138 178.821 176.870 -0.313 0.000 1.078 28 L CA 1.358 56.078 54.840 -0.200 0.000 0.749 28 L CB -0.638 41.309 42.059 -0.187 0.000 0.901 28 L HN -0.176 nan 8.230 nan 0.000 0.433 29 V N -0.260 119.467 119.914 -0.312 0.000 2.295 29 V HA -0.226 3.894 4.120 0.001 0.000 0.246 29 V C 2.639 178.482 176.094 -0.419 0.000 1.049 29 V CA 1.638 63.688 62.300 -0.416 0.000 1.024 29 V CB -0.607 31.046 31.823 -0.282 0.000 0.648 29 V HN 0.420 nan 8.190 nan 0.000 0.447 30 E N -0.243 119.725 120.200 -0.385 0.000 2.153 30 E HA -0.203 4.148 4.350 0.001 0.000 0.194 30 E C 2.047 178.517 176.600 -0.218 0.000 0.988 30 E CA 1.073 57.288 56.400 -0.308 0.000 0.811 30 E CB -0.278 29.231 29.700 -0.318 0.000 0.746 30 E HN 0.476 nan 8.360 nan 0.000 0.466 31 L N 0.288 121.386 121.223 -0.208 0.000 2.131 31 L HA 0.039 4.379 4.340 0.001 0.000 0.206 31 L C 2.045 178.813 176.870 -0.170 0.000 1.087 31 L CA 1.801 56.551 54.840 -0.149 0.000 0.767 31 L CB -0.464 41.524 42.059 -0.118 0.000 0.917 31 L HN -0.004 nan 8.230 nan 0.000 0.441 32 A N -1.682 120.953 122.820 -0.309 0.000 2.067 32 A HA -0.033 4.288 4.320 0.001 0.000 0.217 32 A C 1.944 179.349 177.584 -0.297 0.000 1.156 32 A CA 1.334 53.169 52.037 -0.336 0.000 0.683 32 A CB -0.842 17.734 19.000 -0.707 0.000 0.808 32 A HN 0.550 nan 8.150 nan 0.000 0.455 33 T N -4.429 109.945 114.554 -0.300 0.000 3.092 33 T HA 0.286 4.637 4.350 0.001 0.000 0.258 33 T C 1.572 176.208 174.700 -0.107 0.000 1.031 33 T CA 0.734 62.726 62.100 -0.180 0.000 0.925 33 T CB 0.178 68.935 68.868 -0.185 0.000 1.036 33 T HN 0.309 nan 8.240 nan 0.000 0.544 34 G N 1.321 110.063 108.800 -0.096 0.000 2.631 34 G HA2 0.188 4.149 3.960 0.001 0.000 0.221 34 G HA3 0.188 4.149 3.960 0.001 0.000 0.221 34 G C 1.355 176.243 174.900 -0.020 0.000 1.095 34 G CA 0.470 45.536 45.100 -0.056 0.000 0.727 34 G HN 1.233 nan 8.290 nan 0.000 0.587 35 G N -1.363 107.433 108.800 -0.006 0.000 2.611 35 G HA2 -0.311 3.650 3.960 0.001 0.000 0.208 35 G HA3 -0.311 3.650 3.960 0.001 0.000 0.208 35 G C 1.394 176.321 174.900 0.044 0.000 1.201 35 G CA 0.797 45.905 45.100 0.013 0.000 0.739 35 G HN 1.185 nan 8.290 nan 0.000 0.528 36 V N 1.901 121.850 119.914 0.057 0.000 3.078 36 V HA 0.121 4.242 4.120 0.001 0.000 0.265 36 V C 1.775 177.992 176.094 0.205 0.000 1.122 36 V CA 2.696 65.058 62.300 0.104 0.000 1.141 36 V CB -0.140 31.729 31.823 0.076 0.000 0.735 36 V HN 0.493 nan 8.190 nan 0.000 0.498 37 Q N -0.148 119.745 119.800 0.155 0.000 2.247 37 Q HA 0.165 4.506 4.340 0.001 0.000 0.205 37 Q C 1.547 177.517 176.000 -0.050 0.000 0.896 37 Q CA 0.097 55.990 55.803 0.150 0.000 0.950 37 Q CB 0.231 29.003 28.738 0.056 0.000 1.054 37 Q HN 0.709 nan 8.270 nan 0.000 0.482 38 E N 0.403 120.628 120.200 0.041 0.000 2.409 38 E HA -0.117 4.234 4.350 0.001 0.000 0.198 38 E C 1.402 177.992 176.600 -0.017 0.000 1.024 38 E CA 0.367 56.755 56.400 -0.020 0.000 0.861 38 E CB -0.012 29.705 29.700 0.029 0.000 0.788 38 E HN 0.571 nan 8.360 nan 0.000 0.521 39 W N 0.503 121.796 121.300 -0.011 0.000 2.374 39 W HA -0.116 4.545 4.660 0.001 0.000 0.288 39 W C 1.424 177.926 176.519 -0.029 0.000 1.218 39 W CA 0.415 57.758 57.345 -0.003 0.000 1.245 39 W CB -0.992 28.477 29.460 0.015 0.000 1.126 39 W HN -0.041 nan 8.180 nan 0.000 0.545 40 I N 1.839 121.678 120.570 -1.218 0.000 2.335 40 I HA -0.323 3.848 4.170 0.001 0.000 0.251 40 I C 2.803 178.350 176.117 -0.950 0.000 1.129 40 I CA 1.701 62.243 61.300 -1.264 0.000 1.402 40 I CB -0.521 36.706 38.000 -1.288 0.000 1.069 40 I HN -0.070 nan 8.210 nan 0.000 0.424 41 R N 0.751 120.915 120.500 -0.560 0.000 2.159 41 R HA -0.162 4.179 4.340 0.001 0.000 0.237 41 R C 1.476 177.762 176.300 -0.024 0.000 1.131 41 R CA 1.207 57.188 56.100 -0.199 0.000 0.982 41 R CB -0.262 30.004 30.300 -0.057 0.000 0.868 41 R HN 0.510 nan 8.270 nan 0.000 0.453 42 E N 0.338 120.521 120.200 -0.030 0.000 2.474 42 E HA 0.074 4.424 4.350 0.001 0.000 0.195 42 E C -0.339 176.324 176.600 0.106 0.000 1.039 42 E CA -0.201 56.238 56.400 0.065 0.000 0.881 42 E CB 0.713 30.468 29.700 0.091 0.000 0.970 42 E HN -0.015 nan 8.360 nan 0.000 0.486 43 V N 3.636 123.596 119.914 0.078 0.000 2.585 43 V HA 0.036 4.156 4.120 0.001 0.000 0.296 43 V C -2.105 174.133 176.094 0.239 0.000 1.035 43 V CA -1.303 61.117 62.300 0.200 0.000 1.084 43 V CB 0.249 32.227 31.823 0.258 0.000 0.953 43 V HN 0.022 nan 8.190 nan 0.000 0.483 44 P HA 0.267 nan 4.420 nan 0.000 0.267 44 P C 0.892 178.348 177.300 0.259 0.000 1.209 44 P CA 1.164 64.380 63.100 0.194 0.000 0.763 44 P CB 0.673 32.465 31.700 0.154 0.000 0.816 45 G N 2.648 111.581 108.800 0.223 0.000 2.195 45 G HA2 -0.278 3.682 3.960 0.001 0.000 0.246 45 G HA3 -0.278 3.682 3.960 0.001 0.000 0.246 45 G C -0.016 175.062 174.900 0.296 0.000 0.984 45 G CA -0.405 44.855 45.100 0.266 0.000 0.633 45 G HN 0.544 nan 8.290 nan 0.000 0.525 46 F N 1.875 121.841 119.950 0.026 0.000 2.467 46 F HA 0.639 5.167 4.527 0.001 0.000 0.362 46 F C 1.198 176.769 175.800 -0.381 0.000 1.090 46 F CA -0.340 57.374 58.000 -0.477 0.000 1.202 46 F CB 0.504 39.186 39.000 -0.530 0.000 1.113 46 F HN -0.040 nan 8.300 nan 0.000 0.541 47 L N 3.754 124.258 121.223 -1.197 0.000 2.547 47 L HA 0.280 4.620 4.340 0.001 0.000 0.218 47 L C 0.178 176.331 176.870 -1.194 0.000 1.048 47 L CA 0.509 54.813 54.840 -0.893 0.000 0.859 47 L CB -0.047 41.727 42.059 -0.474 0.000 1.128 47 L HN 0.726 nan 8.230 nan 0.000 0.483 48 S N -0.999 113.763 115.700 -1.563 0.000 2.597 48 S HA 0.728 5.199 4.470 0.001 0.000 0.274 48 S C -1.300 172.927 174.600 -0.621 0.000 1.132 48 S CA -0.409 57.182 58.200 -1.015 0.000 0.835 48 S CB 1.846 64.793 63.200 -0.423 0.000 1.092 48 S HN 0.089 nan 8.310 nan 0.000 0.457 49 A N 1.267 124.013 122.820 -0.123 0.000 2.385 49 A HA 0.766 5.087 4.320 0.001 0.000 0.290 49 A C -0.511 177.079 177.584 0.010 0.000 1.094 49 A CA -0.637 51.393 52.037 -0.011 0.000 0.729 49 A CB 1.334 20.428 19.000 0.155 0.000 1.194 49 A HN 0.878 nan 8.150 nan 0.000 0.442 50 T N 2.941 117.473 114.554 -0.037 0.000 2.788 50 T HA 0.469 4.819 4.350 0.001 0.000 0.296 50 T C -0.918 173.693 174.700 -0.149 0.000 1.009 50 T CA 0.140 62.209 62.100 -0.053 0.000 0.949 50 T CB -0.082 68.759 68.868 -0.046 0.000 0.946 50 T HN 0.419 nan 8.240 nan 0.000 0.453 51 Y N 2.636 122.878 120.300 -0.097 0.000 2.304 51 Y HA 0.436 4.987 4.550 0.001 0.000 0.328 51 Y C 0.816 176.612 175.900 -0.174 0.000 1.123 51 Y CA -0.285 57.804 58.100 -0.019 0.000 1.218 51 Y CB 0.765 39.211 38.460 -0.023 0.000 1.207 51 Y HN 0.665 nan 8.280 nan 0.000 0.495 52 H N 0.443 119.613 119.070 0.167 0.000 2.797 52 H HA 0.762 5.318 4.556 0.001 0.000 0.372 52 H C -1.006 174.388 175.328 0.109 0.000 1.168 52 H CA -1.135 54.976 56.048 0.105 0.000 1.163 52 H CB 1.584 31.381 29.762 0.059 0.000 1.778 52 H HN 0.671 nan 8.280 nan 0.000 0.551 53 A N 1.292 124.236 122.820 0.206 0.000 2.287 53 A HA 0.504 4.825 4.320 0.001 0.000 0.317 53 A C -0.038 177.617 177.584 0.119 0.000 1.220 53 A CA -0.747 51.378 52.037 0.146 0.000 0.835 53 A CB 0.225 19.290 19.000 0.108 0.000 1.180 53 A HN 0.805 nan 8.150 nan 0.000 0.500 54 S N 1.986 117.747 115.700 0.102 0.000 2.558 54 S HA 0.116 4.587 4.470 0.001 0.000 0.288 54 S C 1.392 176.025 174.600 0.055 0.000 1.318 54 S CA 0.413 58.653 58.200 0.066 0.000 1.056 54 S CB 0.516 63.747 63.200 0.051 0.000 0.853 54 S HN 1.489 nan 8.310 nan 0.000 0.505 55 T N -0.891 113.687 114.554 0.039 0.000 2.833 55 T HA -0.197 4.153 4.350 0.001 0.000 0.269 55 T C 1.085 175.803 174.700 0.030 0.000 1.054 55 T CA 1.354 63.474 62.100 0.033 0.000 1.135 55 T CB -0.883 67.999 68.868 0.023 0.000 0.869 55 T HN 0.827 nan 8.240 nan 0.000 0.466 56 D N 1.145 121.562 120.400 0.027 0.000 2.378 56 D HA 0.185 4.826 4.640 0.001 0.000 0.227 56 D C 1.705 178.024 176.300 0.031 0.000 1.012 56 D CA 0.671 54.686 54.000 0.025 0.000 0.905 56 D CB -1.034 39.779 40.800 0.021 0.000 0.895 56 D HN 0.671 nan 8.370 nan 0.000 0.532 57 G N -0.052 108.772 108.800 0.040 0.000 2.184 57 G HA2 -0.361 3.599 3.960 0.001 0.000 0.264 57 G HA3 -0.361 3.599 3.960 0.001 0.000 0.264 57 G C 1.107 176.038 174.900 0.051 0.000 0.975 57 G CA 1.081 46.209 45.100 0.046 0.000 0.642 57 G HN 0.679 nan 8.290 nan 0.000 0.536 58 T N -3.039 111.546 114.554 0.051 0.000 3.081 58 T HA 0.708 5.058 4.350 0.001 0.000 0.250 58 T C 0.783 175.526 174.700 0.073 0.000 1.100 58 T CA 1.317 63.450 62.100 0.054 0.000 1.038 58 T CB 0.599 69.492 68.868 0.042 0.000 0.962 58 T HN 1.901 nan 8.240 nan 0.000 0.516 59 A N 0.128 122.999 122.820 0.086 0.000 2.604 59 A HA 0.685 5.005 4.320 0.001 0.000 0.295 59 A C -1.467 176.207 177.584 0.150 0.000 1.067 59 A CA -0.735 51.375 52.037 0.121 0.000 0.683 59 A CB 1.627 20.684 19.000 0.095 0.000 1.281 59 A HN 0.208 nan 8.150 nan 0.000 0.407 60 V N 1.085 121.133 119.914 0.223 0.000 2.495 60 V HA 0.631 4.751 4.120 0.001 0.000 0.298 60 V C -0.625 175.688 176.094 0.366 0.000 1.031 60 V CA -0.464 61.995 62.300 0.266 0.000 0.871 60 V CB 1.605 33.555 31.823 0.213 0.000 0.988 60 V HN 0.757 nan 8.190 nan 0.000 0.432 61 V N 3.974 124.072 119.914 0.307 0.000 2.588 61 V HA 0.498 4.618 4.120 0.001 0.000 0.304 61 V C -0.437 175.801 176.094 0.240 0.000 1.042 61 V CA -0.793 61.646 62.300 0.232 0.000 0.877 61 V CB 2.128 33.989 31.823 0.062 0.000 0.996 61 V HN 0.890 nan 8.190 nan 0.000 0.425 62 N N 3.013 121.773 118.700 0.100 0.000 2.424 62 N HA 0.288 5.029 4.740 0.001 0.000 0.271 62 N C -1.348 174.161 175.510 -0.002 0.000 0.985 62 N CA -0.430 52.517 53.050 -0.171 0.000 0.921 62 N CB 1.134 39.338 38.487 -0.471 0.000 1.149 62 N HN 0.675 nan 8.380 nan 0.000 0.492 63 Y N 3.151 123.431 120.300 -0.033 0.000 2.385 63 Y HA 0.632 5.183 4.550 0.001 0.000 0.341 63 Y C -0.830 175.025 175.900 -0.076 0.000 0.965 63 Y CA -0.769 57.306 58.100 -0.041 0.000 1.180 63 Y CB 0.561 39.035 38.460 0.024 0.000 1.139 63 Y HN 0.636 nan 8.280 nan 0.000 0.502 64 A N 6.332 128.899 122.820 -0.421 0.000 2.331 64 A HA 0.558 4.878 4.320 0.001 0.000 0.320 64 A C -1.172 176.144 177.584 -0.446 0.000 1.138 64 A CA -0.844 51.007 52.037 -0.310 0.000 0.790 64 A CB 1.030 20.037 19.000 0.012 0.000 1.206 64 A HN 0.822 nan 8.150 nan 0.000 0.470 65 Q N 0.994 120.466 119.800 -0.547 0.000 2.307 65 Q HA 0.482 4.823 4.340 0.001 0.000 0.262 65 Q C -1.663 173.994 176.000 -0.573 0.000 0.961 65 Q CA 0.036 55.579 55.803 -0.434 0.000 0.882 65 Q CB 1.813 30.348 28.738 -0.338 0.000 1.264 65 Q HN 0.747 nan 8.270 nan 0.000 0.446 66 W N 0.588 121.858 121.300 -0.051 0.000 2.882 66 W HA 0.312 4.972 4.660 0.000 0.000 0.345 66 W C 0.939 177.499 176.519 0.068 0.000 1.125 66 W CA -0.531 56.849 57.345 0.059 0.000 1.167 66 W CB 1.192 30.805 29.460 0.254 0.000 1.431 66 W HN 0.641 nan 8.180 nan 0.000 0.543 67 E N 0.647 121.024 120.200 0.295 0.000 2.150 67 E HA -0.070 4.280 4.350 0.001 0.000 0.193 67 E C 0.433 177.153 176.600 0.201 0.000 0.985 67 E CA 1.209 57.722 56.400 0.189 0.000 0.814 67 E CB 0.236 30.018 29.700 0.137 0.000 0.752 67 E HN 0.347 nan 8.360 nan 0.000 0.466 68 S N -1.360 114.473 115.700 0.221 0.000 2.587 68 S HA 0.142 4.612 4.470 0.001 0.000 0.269 68 S C 0.385 174.855 174.600 -0.216 0.000 1.154 68 S CA -0.952 57.289 58.200 0.068 0.000 0.824 68 S CB 1.736 64.941 63.200 0.008 0.000 1.118 68 S HN -0.025 nan 8.310 nan 0.000 0.462 69 E N 0.322 120.192 120.200 -0.549 0.000 2.153 69 E HA -0.187 4.164 4.350 0.001 0.000 0.194 69 E C 1.296 177.528 176.600 -0.614 0.000 0.988 69 E CA 1.579 57.246 56.400 -1.222 0.000 0.811 69 E CB -0.141 29.014 29.700 -0.907 0.000 0.746 69 E HN 0.636 nan 8.360 nan 0.000 0.466 70 Q N 0.211 119.820 119.800 -0.319 0.000 2.119 70 Q HA -0.012 4.329 4.340 0.001 0.000 0.201 70 Q C 2.019 177.924 176.000 -0.157 0.000 0.972 70 Q CA 1.598 57.281 55.803 -0.200 0.000 0.847 70 Q CB -0.541 28.132 28.738 -0.107 0.000 0.903 70 Q HN 0.346 nan 8.270 nan 0.000 0.433 71 A N -0.311 122.455 122.820 -0.091 0.000 1.877 71 A HA -0.233 4.088 4.320 0.001 0.000 0.216 71 A C 2.002 179.493 177.584 -0.155 0.000 1.186 71 A CA 1.609 53.666 52.037 0.033 0.000 0.620 71 A CB -0.968 18.189 19.000 0.262 0.000 0.822 71 A HN 0.498 nan 8.150 nan 0.000 0.443 72 Y N 0.362 120.269 120.300 -0.654 0.000 2.114 72 Y HA -0.189 4.361 4.550 0.001 0.000 0.284 72 Y C 2.540 178.160 175.900 -0.467 0.000 1.143 72 Y CA 2.261 59.705 58.100 -1.094 0.000 1.135 72 Y CB -0.397 37.360 38.460 -1.171 0.000 0.980 72 Y HN 0.303 nan 8.280 nan 0.000 0.499 73 R N -0.546 119.637 120.500 -0.528 0.000 2.073 73 R HA -0.071 4.269 4.340 0.001 0.000 0.229 73 R C 1.620 177.724 176.300 -0.327 0.000 1.120 73 R CA 1.928 57.736 56.100 -0.487 0.000 0.967 73 R CB -0.244 29.866 30.300 -0.317 0.000 0.862 73 R HN 0.359 nan 8.270 nan 0.000 0.436 74 V N 0.491 120.275 119.914 -0.217 0.000 2.599 74 V HA -0.019 4.102 4.120 0.001 0.000 0.237 74 V C 1.644 177.706 176.094 -0.054 0.000 1.081 74 V CA 1.315 63.539 62.300 -0.127 0.000 1.107 74 V CB -0.706 31.063 31.823 -0.089 0.000 0.808 74 V HN 0.383 nan 8.190 nan 0.000 0.486 75 N N 0.001 118.706 118.700 0.008 0.000 2.094 75 N HA -0.240 4.501 4.740 0.001 0.000 0.191 75 N C 1.776 177.422 175.510 0.226 0.000 1.023 75 N CA 1.997 55.122 53.050 0.126 0.000 0.857 75 N CB -0.168 38.432 38.487 0.189 0.000 1.013 75 N HN 0.471 nan 8.380 nan 0.000 0.426 76 F N 0.991 120.945 119.950 0.007 0.000 2.164 76 F HA 0.251 4.778 4.527 0.001 0.000 0.287 76 F C 2.321 178.119 175.800 -0.004 0.000 1.086 76 F CA 1.034 59.079 58.000 0.074 0.000 1.249 76 F CB -0.810 38.166 39.000 -0.041 0.000 1.059 76 F HN -0.119 nan 8.300 nan 0.000 0.490 77 G N -0.264 108.359 108.800 -0.295 0.000 2.432 77 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 77 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 77 G C 1.602 176.339 174.900 -0.271 0.000 1.135 77 G CA 0.694 45.548 45.100 -0.410 0.000 0.767 77 G HN 0.581 nan 8.290 nan 0.000 0.550 78 A N -0.353 122.358 122.820 -0.181 0.000 2.132 78 A HA 0.179 4.500 4.320 0.001 0.000 0.213 78 A C 1.086 178.594 177.584 -0.127 0.000 1.154 78 A CA 0.150 52.107 52.037 -0.133 0.000 0.753 78 A CB -0.049 18.894 19.000 -0.094 0.000 0.826 78 A HN 0.300 nan 8.150 nan 0.000 0.469 79 D N 0.187 120.512 120.400 -0.126 0.000 2.425 79 D HA 0.120 4.760 4.640 0.001 0.000 0.247 79 D C -1.702 174.453 176.300 -0.241 0.000 1.147 79 D CA -1.444 52.464 54.000 -0.154 0.000 0.879 79 D CB 1.238 41.993 40.800 -0.074 0.000 1.179 79 D HN -0.013 nan 8.370 nan 0.000 0.456 80 P HA -0.097 nan 4.420 nan 0.000 0.218 80 P C 1.097 178.219 177.300 -0.298 0.000 1.148 80 P CA 1.075 64.039 63.100 -0.227 0.000 0.822 80 P CB 0.237 31.822 31.700 -0.193 0.000 0.784 81 R N -0.334 119.862 120.500 -0.507 0.000 2.152 81 R HA -0.091 4.249 4.340 0.001 0.000 0.232 81 R C 2.401 178.520 176.300 -0.302 0.000 1.117 81 R CA 1.787 57.489 56.100 -0.664 0.000 0.981 81 R CB -0.749 28.579 30.300 -1.620 0.000 0.870 81 R HN 0.351 nan 8.270 nan 0.000 0.451 82 S N 0.166 115.718 115.700 -0.248 0.000 2.414 82 S HA 0.023 4.494 4.470 0.001 0.000 0.227 82 S C 2.197 176.737 174.600 -0.099 0.000 1.022 82 S CA 0.605 58.704 58.200 -0.167 0.000 0.958 82 S CB 0.061 62.795 63.200 -0.776 0.000 0.797 82 S HN 0.319 nan 8.310 nan 0.000 0.493 83 A N 1.775 124.516 122.820 -0.131 0.000 1.898 83 A HA -0.051 4.270 4.320 0.001 0.000 0.216 83 A C 2.165 179.734 177.584 -0.026 0.000 1.181 83 A CA 1.535 53.532 52.037 -0.067 0.000 0.620 83 A CB -0.868 18.083 19.000 -0.081 0.000 0.819 83 A HN 0.660 nan 8.150 nan 0.000 0.442 84 E N -0.621 119.547 120.200 -0.053 0.000 2.038 84 E HA -0.224 4.126 4.350 0.001 0.000 0.195 84 E C 1.927 178.552 176.600 0.041 0.000 1.000 84 E CA 1.498 57.882 56.400 -0.026 0.000 0.803 84 E CB -0.219 29.436 29.700 -0.074 0.000 0.750 84 E HN 0.468 nan 8.360 nan 0.000 0.448 85 L N 1.215 122.497 121.223 0.098 0.000 2.017 85 L HA -0.161 4.180 4.340 0.001 0.000 0.208 85 L C 2.225 179.200 176.870 0.175 0.000 1.073 85 L CA 1.750 56.698 54.840 0.180 0.000 0.745 85 L CB -0.368 41.885 42.059 0.324 0.000 0.894 85 L HN -0.003 nan 8.230 nan 0.000 0.432 86 R N -0.489 120.111 120.500 0.166 0.000 2.103 86 R HA -0.238 4.103 4.340 0.001 0.000 0.242 86 R C 2.250 178.634 176.300 0.140 0.000 1.142 86 R CA 1.641 57.849 56.100 0.180 0.000 0.960 86 R CB -0.399 29.989 30.300 0.147 0.000 0.858 86 R HN 0.468 nan 8.270 nan 0.000 0.439 87 E N 0.691 120.945 120.200 0.090 0.000 2.051 87 E HA -0.155 4.195 4.350 0.001 0.000 0.192 87 E C 1.799 178.442 176.600 0.072 0.000 0.991 87 E CA 1.706 58.147 56.400 0.068 0.000 0.799 87 E CB -0.196 29.527 29.700 0.038 0.000 0.748 87 E HN 0.331 nan 8.360 nan 0.000 0.449 88 A N 0.458 123.320 122.820 0.070 0.000 1.902 88 A HA -0.114 4.207 4.320 0.001 0.000 0.217 88 A C 2.328 179.950 177.584 0.064 0.000 1.181 88 A CA 1.446 53.517 52.037 0.057 0.000 0.623 88 A CB -0.699 18.332 19.000 0.052 0.000 0.818 88 A HN 0.356 nan 8.150 nan 0.000 0.443 89 L N 0.273 121.555 121.223 0.098 0.000 2.156 89 L HA -0.128 4.212 4.340 0.001 0.000 0.208 89 L C 2.865 179.818 176.870 0.139 0.000 1.095 89 L CA 1.466 56.369 54.840 0.105 0.000 0.770 89 L CB -0.366 41.804 42.059 0.186 0.000 0.914 89 L HN 0.611 nan 8.230 nan 0.000 0.439 90 S N -2.189 113.598 115.700 0.145 0.000 2.489 90 S HA -0.041 4.430 4.470 0.001 0.000 0.228 90 S C 1.768 176.422 174.600 0.090 0.000 0.995 90 S CA 0.815 59.094 58.200 0.132 0.000 0.934 90 S CB 0.041 63.312 63.200 0.119 0.000 0.771 90 S HN 0.262 nan 8.310 nan 0.000 0.522 91 S N 0.748 116.490 115.700 0.070 0.000 2.535 91 S HA 0.365 4.836 4.470 0.001 0.000 0.214 91 S C 0.235 174.860 174.600 0.042 0.000 0.980 91 S CA -0.500 57.730 58.200 0.050 0.000 0.907 91 S CB -0.255 62.969 63.200 0.040 0.000 0.790 91 S HN 0.468 nan 8.310 nan 0.000 0.510 92 L N 4.802 126.052 121.223 0.044 0.000 2.499 92 L HA 0.206 4.546 4.340 0.001 0.000 0.273 92 L C -2.110 174.782 176.870 0.036 0.000 1.195 92 L CA -1.459 53.399 54.840 0.031 0.000 0.882 92 L CB 0.005 42.076 42.059 0.019 0.000 1.133 92 L HN 0.005 nan 8.230 nan 0.000 0.483 93 P HA 0.234 nan 4.420 nan 0.000 0.271 93 P C 0.458 177.778 177.300 0.034 0.000 1.216 93 P CA 0.488 63.606 63.100 0.031 0.000 0.776 93 P CB 1.147 32.862 31.700 0.025 0.000 0.881 94 G N 1.353 110.176 108.800 0.038 0.000 2.213 94 G HA2 -0.199 3.762 3.960 0.001 0.000 0.226 94 G HA3 -0.199 3.762 3.960 0.001 0.000 0.226 94 G C -0.024 174.909 174.900 0.055 0.000 0.992 94 G CA -0.344 44.782 45.100 0.042 0.000 0.632 94 G HN 0.519 nan 8.290 nan 0.000 0.511 95 L N 1.582 122.844 121.223 0.065 0.000 2.416 95 L HA 0.346 4.686 4.340 0.001 0.000 0.272 95 L C 1.919 178.834 176.870 0.074 0.000 1.161 95 L CA -0.394 54.500 54.840 0.088 0.000 0.845 95 L CB 0.738 42.862 42.059 0.109 0.000 1.119 95 L HN 0.143 nan 8.230 nan 0.000 0.464 96 M N 2.388 122.034 119.600 0.076 0.000 2.492 96 M HA 0.225 4.706 4.480 0.001 0.000 0.255 96 M C 0.606 176.938 176.300 0.053 0.000 1.139 96 M CA 0.293 55.627 55.300 0.057 0.000 1.096 96 M CB 0.293 32.925 32.600 0.053 0.000 1.360 96 M HN 0.721 nan 8.290 nan 0.000 0.480 97 G N 0.630 109.467 108.800 0.063 0.000 2.488 97 G HA2 0.444 4.404 3.960 0.001 0.000 0.301 97 G HA3 0.444 4.404 3.960 0.001 0.000 0.301 97 G C -3.137 171.798 174.900 0.059 0.000 1.339 97 G CA -0.687 44.442 45.100 0.049 0.000 0.803 97 G HN -0.125 nan 8.290 nan 0.000 0.482 98 P HA 0.364 nan 4.420 nan 0.000 0.277 98 P C -2.648 174.640 177.300 -0.019 0.000 1.240 98 P CA -1.124 61.997 63.100 0.036 0.000 0.798 98 P CB 0.806 32.521 31.700 0.026 0.000 0.979 99 P HA 0.236 nan 4.420 nan 0.000 0.269 99 P C -0.594 176.568 177.300 -0.230 0.000 1.215 99 P CA 0.201 63.105 63.100 -0.327 0.000 0.780 99 P CB 0.285 31.572 31.700 -0.688 0.000 0.898 100 K N 1.036 121.281 120.400 -0.259 0.000 2.376 100 K HA 0.703 5.024 4.320 0.001 0.000 0.257 100 K C -0.623 175.823 176.600 -0.256 0.000 0.939 100 K CA -0.481 55.694 56.287 -0.186 0.000 0.809 100 K CB 1.775 34.196 32.500 -0.131 0.000 1.121 100 K HN 0.475 nan 8.250 nan 0.000 0.425 101 A N 2.110 124.764 122.820 -0.277 0.000 2.325 101 A HA 0.764 5.084 4.320 0.001 0.000 0.333 101 A C -0.971 176.236 177.584 -0.628 0.000 1.155 101 A CA -0.679 51.068 52.037 -0.484 0.000 0.814 101 A CB 1.058 19.754 19.000 -0.506 0.000 1.206 101 A HN 0.424 nan 8.150 nan 0.000 0.482 102 V N 2.000 121.488 119.914 -0.710 0.000 2.531 102 V HA 0.474 4.594 4.120 0.001 0.000 0.301 102 V C -1.282 174.356 176.094 -0.759 0.000 1.034 102 V CA -0.276 61.668 62.300 -0.594 0.000 0.865 102 V CB 1.146 32.786 31.823 -0.305 0.000 0.995 102 V HN 0.708 nan 8.190 nan 0.000 0.424 103 F N 5.725 125.569 119.950 -0.176 0.000 2.422 103 F HA 0.849 5.376 4.527 0.001 0.000 0.333 103 F C 0.339 175.964 175.800 -0.291 0.000 1.095 103 F CA -0.705 57.098 58.000 -0.329 0.000 1.038 103 F CB 1.706 40.634 39.000 -0.120 0.000 1.156 103 F HN 0.495 nan 8.300 nan 0.000 0.483 104 M N 0.032 119.463 119.600 -0.282 0.000 2.773 104 M HA 0.660 5.140 4.480 0.001 0.000 0.270 104 M C -1.691 174.503 176.300 -0.176 0.000 1.238 104 M CA -0.692 54.512 55.300 -0.160 0.000 0.832 104 M CB 2.410 34.929 32.600 -0.135 0.000 1.672 104 M HN 0.315 nan 8.290 nan 0.000 0.480 105 T N 1.746 116.270 114.554 -0.049 0.000 2.807 105 T HA 0.629 4.980 4.350 0.001 0.000 0.279 105 T C -2.707 171.994 174.700 0.001 0.000 0.993 105 T CA -1.002 61.097 62.100 -0.002 0.000 0.970 105 T CB 1.355 70.254 68.868 0.051 0.000 0.950 105 T HN 0.479 nan 8.240 nan 0.000 0.441 106 P HA 0.295 nan 4.420 nan 0.000 0.267 106 P C 0.434 177.748 177.300 0.022 0.000 1.209 106 P CA -0.354 62.760 63.100 0.023 0.000 0.763 106 P CB 0.723 32.443 31.700 0.034 0.000 0.816 107 R N 1.460 121.970 120.500 0.017 0.000 2.453 107 R HA 0.389 4.729 4.340 0.001 0.000 0.233 107 R C 0.774 177.080 176.300 0.010 0.000 0.895 107 R CA 0.133 56.241 56.100 0.014 0.000 1.028 107 R CB 0.989 31.296 30.300 0.011 0.000 1.255 107 R HN 0.657 nan 8.270 nan 0.000 0.571 108 G N -0.133 108.672 108.800 0.008 0.000 2.579 108 G HA2 0.588 4.549 3.960 0.001 0.000 0.292 108 G HA3 0.588 4.549 3.960 0.001 0.000 0.292 108 G C -1.902 172.997 174.900 -0.001 0.000 1.484 108 G CA -0.028 45.074 45.100 0.003 0.000 0.813 108 G HN 0.166 nan 8.290 nan 0.000 0.515 109 A N 0.246 123.064 122.820 -0.004 0.000 2.488 109 A HA 0.755 5.076 4.320 0.001 0.000 0.298 109 A C -1.397 176.180 177.584 -0.012 0.000 1.044 109 A CA -0.531 51.501 52.037 -0.010 0.000 0.693 109 A CB 1.357 20.352 19.000 -0.008 0.000 1.272 109 A HN 0.820 nan 8.150 nan 0.000 0.402 110 I N 2.288 122.848 120.570 -0.017 0.000 2.312 110 I HA 0.547 4.718 4.170 0.001 0.000 0.290 110 I C -0.432 175.673 176.117 -0.020 0.000 1.008 110 I CA 0.192 61.482 61.300 -0.017 0.000 1.226 110 I CB 1.057 39.046 38.000 -0.018 0.000 1.371 110 I HN 0.546 nan 8.210 nan 0.000 0.468 111 L N 6.986 128.199 121.223 -0.017 0.000 2.350 111 L HA 0.703 5.043 4.340 0.001 0.000 0.260 111 L C -2.095 174.766 176.870 -0.015 0.000 1.015 111 L CA -1.661 53.168 54.840 -0.018 0.000 0.821 111 L CB 1.330 43.380 42.059 -0.016 0.000 1.370 111 L HN 0.424 nan 8.230 nan 0.000 0.416 112 P HA 0.305 nan 4.420 nan 0.000 0.275 112 P C -0.587 176.706 177.300 -0.012 0.000 1.228 112 P CA -0.394 62.698 63.100 -0.013 0.000 0.786 112 P CB 1.026 32.717 31.700 -0.014 0.000 0.927 113 S N 0.000 115.694 115.700 -0.010 0.000 2.498 113 S HA 0.000 4.471 4.470 0.001 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517