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 1brj_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRALYSS 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 0.000 176.051 176.094 -0.072 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.880 123.395 120.570 -0.093 0.000 2.382 4 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 4 I C -0.187 175.915 176.117 -0.024 0.000 1.007 4 I CA -0.514 60.757 61.300 -0.049 0.000 1.142 4 I CB 1.764 39.725 38.000 -0.064 0.000 1.289 4 I HN 0.835 nan 8.210 nan 0.000 0.453 5 N N 3.683 122.368 118.700 -0.024 0.000 2.471 5 N HA 0.040 4.780 4.740 -0.000 0.000 0.270 5 N C -0.458 175.021 175.510 -0.052 0.000 1.490 5 N CA -0.410 52.635 53.050 -0.008 0.000 0.850 5 N CB 0.377 38.807 38.487 -0.094 0.000 1.411 5 N HN 0.493 nan 8.380 nan 0.000 0.488 6 T N -3.256 111.274 114.554 -0.040 0.000 2.945 6 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 6 T C 0.945 175.615 174.700 -0.049 0.000 1.025 6 T CA -0.580 61.477 62.100 -0.072 0.000 1.039 6 T CB 0.755 69.627 68.868 0.007 0.000 1.068 6 T HN -0.143 nan 8.240 nan 0.000 0.497 7 F N 0.925 120.908 119.950 0.056 0.000 2.091 7 F HA -0.101 4.425 4.527 -0.000 0.000 0.299 7 F C 2.346 178.180 175.800 0.056 0.000 1.103 7 F CA 1.699 59.735 58.000 0.059 0.000 1.228 7 F CB -0.518 38.510 39.000 0.047 0.000 0.984 7 F HN 0.633 nan 8.300 nan 0.000 0.477 8 D N -0.646 119.884 120.400 0.216 0.000 2.123 8 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 8 D C 2.510 178.873 176.300 0.106 0.000 0.976 8 D CA 1.408 55.490 54.000 0.136 0.000 0.831 8 D CB -0.766 40.093 40.800 0.099 0.000 0.974 8 D HN 0.363 nan 8.370 nan 0.000 0.469 9 G N 1.274 110.130 108.800 0.093 0.000 2.402 9 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 9 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 9 G C 1.798 176.766 174.900 0.114 0.000 1.162 9 G CA 1.101 46.257 45.100 0.093 0.000 0.777 9 G HN 0.316 nan 8.290 nan 0.000 0.539 10 V N 0.443 120.411 119.914 0.090 0.000 2.453 10 V HA 0.186 4.306 4.120 -0.000 0.000 0.247 10 V C 2.913 179.059 176.094 0.086 0.000 1.048 10 V CA 2.023 64.367 62.300 0.072 0.000 1.049 10 V CB -0.600 31.233 31.823 0.017 0.000 0.672 10 V HN 0.410 nan 8.190 nan 0.000 0.457 11 A N 0.365 123.253 122.820 0.113 0.000 1.883 11 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 11 A C 1.966 179.586 177.584 0.060 0.000 1.186 11 A CA 2.223 54.327 52.037 0.113 0.000 0.624 11 A CB -0.937 18.147 19.000 0.140 0.000 0.822 11 A HN 0.636 nan 8.150 nan 0.000 0.444 12 D N -1.949 118.485 120.400 0.056 0.000 2.144 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 12 D C 1.693 177.964 176.300 -0.049 0.000 0.978 12 D CA 1.296 55.290 54.000 -0.009 0.000 0.833 12 D CB -0.458 40.345 40.800 0.005 0.000 0.961 12 D HN 0.573 nan 8.370 nan 0.000 0.470 13 Y N 1.468 121.728 120.300 -0.067 0.000 2.165 13 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 13 Y C 2.273 178.075 175.900 -0.165 0.000 1.155 13 Y CA 1.202 59.283 58.100 -0.032 0.000 1.164 13 Y CB -0.365 38.119 38.460 0.040 0.000 0.978 13 Y HN -0.092 nan 8.280 nan 0.000 0.513 14 L N -0.295 120.942 121.223 0.023 0.000 2.017 14 L HA -0.306 4.034 4.340 -0.000 0.000 0.208 14 L C 2.559 179.066 176.870 -0.605 0.000 1.073 14 L CA 1.748 56.469 54.840 -0.197 0.000 0.745 14 L CB -0.583 41.416 42.059 -0.100 0.000 0.894 14 L HN 0.296 nan 8.230 nan 0.000 0.432 15 Q N -1.035 118.488 119.800 -0.461 0.000 2.124 15 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 15 Q C 2.064 177.538 176.000 -0.876 0.000 0.977 15 Q CA 2.045 57.522 55.803 -0.543 0.000 0.850 15 Q CB -0.054 28.556 28.738 -0.213 0.000 0.901 15 Q HN 0.547 nan 8.270 nan 0.000 0.429 16 T N -0.720 113.270 114.554 -0.939 0.000 2.901 16 T HA -0.053 4.297 4.350 -0.000 0.000 0.252 16 T C 1.043 174.818 174.700 -1.541 0.000 1.035 16 T CA 0.929 62.336 62.100 -1.154 0.000 1.142 16 T CB -0.139 67.943 68.868 -1.311 0.000 0.869 16 T HN 0.264 nan 8.240 nan 0.000 0.442 17 Y N 0.143 119.897 120.300 -0.911 0.000 2.478 17 Y HA 0.256 4.806 4.550 -0.000 0.000 0.261 17 Y C 0.700 176.243 175.900 -0.594 0.000 1.127 17 Y CA -0.715 56.964 58.100 -0.702 0.000 1.288 17 Y CB -0.584 37.499 38.460 -0.627 0.000 1.084 17 Y HN 0.407 nan 8.280 nan 0.000 0.530 18 H N -0.486 118.292 119.070 -0.486 0.000 2.820 18 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 18 H C -0.201 175.118 175.328 -0.014 0.000 1.187 18 H CA 0.543 56.216 56.048 -0.625 0.000 1.144 18 H CB -1.922 27.579 29.762 -0.436 0.000 1.354 18 H HN 0.188 nan 8.280 nan 0.000 0.395 19 K N -1.240 119.231 120.400 0.119 0.000 2.575 19 K HA 0.665 4.984 4.320 -0.000 0.000 0.279 19 K C -0.571 176.139 176.600 0.183 0.000 0.969 19 K CA -0.972 55.436 56.287 0.202 0.000 0.868 19 K CB 1.319 33.944 32.500 0.208 0.000 1.457 19 K HN 0.177 nan 8.250 nan 0.000 0.426 20 L N 1.835 123.090 121.223 0.055 0.000 2.436 20 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 20 L C -1.857 174.931 176.870 -0.136 0.000 1.168 20 L CA -2.225 52.547 54.840 -0.113 0.000 0.815 20 L CB 0.912 42.833 42.059 -0.231 0.000 1.109 20 L HN 0.640 nan 8.230 nan 0.000 0.462 21 P HA -0.010 nan 4.420 nan 0.000 0.271 21 P C -0.161 177.087 177.300 -0.087 0.000 1.233 21 P CA -0.241 62.515 63.100 -0.573 0.000 0.789 21 P CB 0.491 31.817 31.700 -0.623 0.000 0.951 22 D N 0.336 120.682 120.400 -0.091 0.000 2.309 22 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 22 D C 1.139 177.411 176.300 -0.046 0.000 0.968 22 D CA 0.921 54.902 54.000 -0.032 0.000 0.882 22 D CB -0.307 40.470 40.800 -0.039 0.000 0.918 22 D HN 0.497 nan 8.370 nan 0.000 0.503 23 N N -0.009 118.623 118.700 -0.114 0.000 2.515 23 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 23 N C -0.270 175.030 175.510 -0.351 0.000 1.182 23 N CA 0.085 52.999 53.050 -0.227 0.000 0.879 23 N CB -0.299 38.005 38.487 -0.306 0.000 0.984 23 N HN 0.153 nan 8.380 nan 0.000 0.453 24 Y N 1.340 121.592 120.300 -0.080 0.000 2.360 24 Y HA 0.541 5.091 4.550 -0.000 0.000 0.337 24 Y C 0.650 176.518 175.900 -0.054 0.000 1.039 24 Y CA -1.124 56.934 58.100 -0.069 0.000 1.109 24 Y CB 1.475 39.904 38.460 -0.052 0.000 1.201 24 Y HN -0.016 nan 8.280 nan 0.000 0.458 25 I N -0.470 120.158 120.570 0.097 0.000 2.722 25 I HA 0.621 4.790 4.170 -0.000 0.000 0.295 25 I C -0.318 175.815 176.117 0.027 0.000 1.161 25 I CA -1.041 60.279 61.300 0.034 0.000 1.032 25 I CB 2.247 40.230 38.000 -0.029 0.000 1.244 25 I HN 0.576 nan 8.210 nan 0.000 0.421 26 T N 0.897 115.475 114.554 0.040 0.000 2.788 26 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 26 T C 0.836 175.544 174.700 0.013 0.000 1.007 26 T CA -0.389 61.739 62.100 0.046 0.000 1.005 26 T CB 1.456 70.366 68.868 0.070 0.000 1.012 26 T HN 0.813 nan 8.240 nan 0.000 0.530 27 K N 0.264 120.692 120.400 0.045 0.000 2.103 27 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 27 K C 2.713 179.425 176.600 0.186 0.000 1.048 27 K CA 1.475 57.831 56.287 0.115 0.000 0.930 27 K CB -0.338 32.299 32.500 0.229 0.000 0.716 27 K HN 0.522 nan 8.250 nan 0.000 0.444 28 S N 0.888 116.667 115.700 0.132 0.000 2.368 28 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 28 S C 1.657 176.320 174.600 0.105 0.000 1.029 28 S CA 1.237 59.509 58.200 0.120 0.000 0.988 28 S CB -0.082 63.171 63.200 0.087 0.000 0.838 28 S HN 0.329 nan 8.310 nan 0.000 0.462 29 E N 1.422 121.667 120.200 0.075 0.000 2.051 29 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 29 E C 2.387 179.027 176.600 0.066 0.000 0.991 29 E CA 1.055 57.490 56.400 0.057 0.000 0.799 29 E CB -0.312 29.410 29.700 0.037 0.000 0.748 29 E HN 0.481 nan 8.360 nan 0.000 0.449 30 A N 1.568 124.417 122.820 0.048 0.000 1.873 30 A HA -0.324 3.995 4.320 -0.000 0.000 0.218 30 A C 2.132 179.866 177.584 0.250 0.000 1.193 30 A CA 1.881 53.950 52.037 0.053 0.000 0.629 30 A CB -0.676 18.204 19.000 -0.201 0.000 0.826 30 A HN 0.226 nan 8.150 nan 0.000 0.447 31 Q N -0.858 119.140 119.800 0.331 0.000 2.096 31 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 31 Q C 2.364 178.457 176.000 0.155 0.000 0.982 31 Q CA 1.425 57.395 55.803 0.278 0.000 0.850 31 Q CB -0.434 28.436 28.738 0.220 0.000 0.901 31 Q HN 0.700 nan 8.270 nan 0.000 0.422 32 A N 0.770 123.660 122.820 0.117 0.000 2.070 32 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 32 A C 1.928 179.556 177.584 0.073 0.000 1.159 32 A CA 0.905 52.989 52.037 0.079 0.000 0.656 32 A CB -0.370 18.668 19.000 0.064 0.000 0.800 32 A HN 0.276 nan 8.150 nan 0.000 0.453 33 L N -2.060 119.217 121.223 0.089 0.000 2.446 33 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 33 L C 1.611 178.536 176.870 0.091 0.000 1.116 33 L CA 0.666 55.552 54.840 0.077 0.000 0.844 33 L CB 0.008 42.108 42.059 0.069 0.000 0.970 33 L HN 0.569 nan 8.230 nan 0.000 0.457 34 G N -1.122 107.750 108.800 0.120 0.000 2.143 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.175 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.175 34 G C -0.355 174.641 174.900 0.159 0.000 1.004 34 G CA -0.465 44.699 45.100 0.107 0.000 0.671 34 G HN 0.242 nan 8.290 nan 0.000 0.512 35 W N 1.693 122.993 121.300 -0.000 0.000 2.304 35 W HA 0.566 5.226 4.660 -0.000 0.000 0.313 35 W C -0.270 176.250 176.519 0.001 0.000 1.323 35 W CA -0.793 56.548 57.345 -0.006 0.000 1.223 35 W CB 1.024 30.480 29.460 -0.006 0.000 1.237 35 W HN 0.250 nan 8.180 nan 0.000 0.535 36 V N 9.489 129.189 119.914 -0.357 0.000 2.293 36 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 36 V C 1.107 176.749 176.094 -0.752 0.000 1.021 36 V CA 0.047 62.059 62.300 -0.479 0.000 0.815 36 V CB 0.203 31.906 31.823 -0.201 0.000 1.025 36 V HN 0.876 nan 8.190 nan 0.000 0.448 37 A N 3.584 125.721 122.820 -1.138 0.000 1.908 37 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 37 A C 2.240 179.728 177.584 -0.160 0.000 1.181 37 A CA 2.365 53.921 52.037 -0.803 0.000 0.627 37 A CB -0.291 18.271 19.000 -0.731 0.000 0.818 37 A HN 0.667 nan 8.150 nan 0.000 0.445 38 S N -0.493 115.134 115.700 -0.122 0.000 2.507 38 S HA -0.047 4.422 4.470 -0.000 0.000 0.235 38 S C 1.522 176.233 174.600 0.185 0.000 0.988 38 S CA 1.103 59.366 58.200 0.104 0.000 0.944 38 S CB -0.072 63.138 63.200 0.016 0.000 0.762 38 S HN 0.616 nan 8.310 nan 0.000 0.526 39 K N 0.038 120.411 120.400 -0.044 0.000 2.355 39 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 39 K C 1.086 177.367 176.600 -0.532 0.000 1.039 39 K CA 0.514 56.712 56.287 -0.147 0.000 1.075 39 K CB 0.364 32.799 32.500 -0.108 0.000 0.870 39 K HN 0.302 nan 8.250 nan 0.000 0.540 40 G N 4.158 112.518 108.800 -0.733 0.000 2.305 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 40 G C 0.146 174.904 174.900 -0.236 0.000 1.036 40 G CA 0.703 45.294 45.100 -0.849 0.000 0.887 40 G HN 0.502 nan 8.290 nan 0.000 0.505 41 N N -0.515 118.188 118.700 0.005 0.000 2.273 41 N HA 0.220 4.959 4.740 -0.000 0.000 0.231 41 N C 1.626 177.262 175.510 0.211 0.000 1.134 41 N CA 0.130 53.232 53.050 0.088 0.000 0.856 41 N CB 0.191 38.708 38.487 0.049 0.000 1.068 41 N HN 0.388 nan 8.380 nan 0.000 0.510 42 L N 1.230 122.638 121.223 0.308 0.000 2.013 42 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 42 L C 2.271 179.196 176.870 0.092 0.000 1.073 42 L CA 2.123 57.026 54.840 0.105 0.000 0.753 42 L CB -1.001 40.916 42.059 -0.235 0.000 0.890 42 L HN 0.291 nan 8.230 nan 0.000 0.432 43 A N -1.083 121.823 122.820 0.142 0.000 1.978 43 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 43 A C 1.959 179.562 177.584 0.031 0.000 1.170 43 A CA 1.938 54.016 52.037 0.069 0.000 0.636 43 A CB -0.756 18.249 19.000 0.008 0.000 0.810 43 A HN 0.604 nan 8.150 nan 0.000 0.448 44 D N -0.420 120.005 120.400 0.041 0.000 2.149 44 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 44 D C 2.236 178.556 176.300 0.032 0.000 0.972 44 D CA 1.803 55.819 54.000 0.027 0.000 0.835 44 D CB -0.414 40.402 40.800 0.027 0.000 0.966 44 D HN 0.486 nan 8.370 nan 0.000 0.476 45 V N -1.012 118.935 119.914 0.054 0.000 2.535 45 V HA 0.302 4.422 4.120 -0.000 0.000 0.246 45 V C 1.022 177.133 176.094 0.028 0.000 1.045 45 V CA 1.109 63.440 62.300 0.052 0.000 1.058 45 V CB -0.340 31.536 31.823 0.090 0.000 0.689 45 V HN 0.079 nan 8.190 nan 0.000 0.461 46 A N 1.667 124.495 122.820 0.015 0.000 3.030 46 A HA 0.757 5.077 4.320 -0.000 0.000 0.335 46 A C -2.835 174.738 177.584 -0.019 0.000 1.089 46 A CA -1.473 50.556 52.037 -0.012 0.000 0.807 46 A CB 0.041 19.021 19.000 -0.033 0.000 1.099 46 A HN 0.429 nan 8.150 nan 0.000 0.474 47 P HA 0.249 nan 4.420 nan 0.000 0.262 47 P C 1.210 178.486 177.300 -0.039 0.000 1.182 47 P CA 2.053 65.139 63.100 -0.022 0.000 0.761 47 P CB 0.752 32.438 31.700 -0.023 0.000 0.795 48 G N 1.258 110.030 108.800 -0.048 0.000 2.179 48 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 48 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 48 G C 0.130 174.969 174.900 -0.103 0.000 0.977 48 G CA -0.057 44.999 45.100 -0.073 0.000 0.641 48 G HN 0.497 nan 8.290 nan 0.000 0.533 49 K N 0.671 121.017 120.400 -0.089 0.000 2.098 49 K HA 0.775 5.095 4.320 -0.000 0.000 0.261 49 K C -0.024 176.484 176.600 -0.154 0.000 0.987 49 K CA -0.306 55.890 56.287 -0.152 0.000 0.916 49 K CB 1.622 34.040 32.500 -0.137 0.000 1.039 49 K HN 0.150 nan 8.250 nan 0.000 0.455 50 S N 1.161 116.672 115.700 -0.314 0.000 2.548 50 S HA 0.494 4.964 4.470 -0.000 0.000 0.286 50 S C -0.193 174.255 174.600 -0.253 0.000 1.098 50 S CA -0.830 57.157 58.200 -0.356 0.000 0.930 50 S CB 1.249 64.139 63.200 -0.517 0.000 1.070 50 S HN 0.298 nan 8.310 nan 0.000 0.480 51 I N 2.544 122.944 120.570 -0.283 0.000 2.529 51 I HA 0.563 4.733 4.170 -0.000 0.000 0.284 51 I C 0.908 177.117 176.117 0.152 0.000 1.082 51 I CA 0.534 61.737 61.300 -0.163 0.000 1.406 51 I CB 0.178 38.002 38.000 -0.293 0.000 1.405 51 I HN 0.833 nan 8.210 nan 0.000 0.548 52 G N 2.547 111.464 108.800 0.194 0.000 2.556 52 G HA2 0.510 4.470 3.960 -0.000 0.000 0.294 52 G HA3 0.510 4.470 3.960 -0.000 0.000 0.294 52 G C -0.050 174.916 174.900 0.111 0.000 1.516 52 G CA 0.141 45.329 45.100 0.147 0.000 0.824 52 G HN 0.945 nan 8.290 nan 0.000 0.535 53 G N -0.201 108.677 108.800 0.130 0.000 2.231 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.206 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.206 53 G C -0.051 174.927 174.900 0.130 0.000 0.996 53 G CA 0.340 45.540 45.100 0.168 0.000 0.645 53 G HN 0.813 nan 8.290 nan 0.000 0.498 54 D N 0.615 121.086 120.400 0.117 0.000 2.339 54 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 54 D C 1.025 177.376 176.300 0.086 0.000 1.115 54 D CA -0.060 54.001 54.000 0.102 0.000 0.917 54 D CB 1.281 42.152 40.800 0.118 0.000 1.192 54 D HN 0.282 nan 8.370 nan 0.000 0.428 55 I N 1.129 121.739 120.570 0.067 0.000 2.692 55 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 55 I C 0.160 176.350 176.117 0.121 0.000 1.159 55 I CA 0.052 61.388 61.300 0.060 0.000 1.423 55 I CB 0.314 38.329 38.000 0.025 0.000 1.380 55 I HN 0.181 nan 8.210 nan 0.000 0.580 56 F N 5.389 125.329 119.950 -0.016 0.000 2.426 56 F HA 0.228 4.755 4.527 -0.000 0.000 0.348 56 F C 1.313 177.091 175.800 -0.037 0.000 1.124 56 F CA -0.466 57.509 58.000 -0.042 0.000 1.008 56 F CB 1.486 40.462 39.000 -0.040 0.000 1.139 56 F HN 0.585 nan 8.300 nan 0.000 0.452 57 S N 3.497 118.857 115.700 -0.567 0.000 2.383 57 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 57 S C 0.967 175.356 174.600 -0.351 0.000 1.026 57 S CA 1.184 59.152 58.200 -0.386 0.000 0.981 57 S CB -0.601 62.372 63.200 -0.379 0.000 0.818 57 S HN 0.894 nan 8.310 nan 0.000 0.472 58 N N 0.625 118.950 118.700 -0.624 0.000 2.780 58 N HA -0.190 4.550 4.740 -0.000 0.000 0.247 58 N C 0.705 176.081 175.510 -0.223 0.000 1.076 58 N CA 1.271 54.132 53.050 -0.315 0.000 0.688 58 N CB -1.903 36.472 38.487 -0.185 0.000 0.957 58 N HN 0.671 nan 8.380 nan 0.000 0.551 59 R N 0.505 120.840 120.500 -0.274 0.000 2.070 59 R HA 0.020 4.360 4.340 -0.000 0.000 0.233 59 R C 1.875 178.109 176.300 -0.109 0.000 1.137 59 R CA 1.992 57.988 56.100 -0.174 0.000 0.945 59 R CB -1.127 nan 30.300 nan 0.000 0.845 59 R HN 0.717 nan 8.270 nan 0.000 0.430 60 E N -0.261 119.884 120.200 -0.092 0.000 2.526 60 E HA 0.155 4.505 4.350 -0.000 0.000 0.198 60 E C 0.926 177.507 176.600 -0.032 0.000 1.091 60 E CA 0.314 56.693 56.400 -0.035 0.000 0.880 60 E CB -0.166 29.542 29.700 0.014 0.000 0.873 60 E HN 0.742 nan 8.360 nan 0.000 0.527 61 G N 1.356 110.115 108.800 -0.067 0.000 2.379 61 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.297 61 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.297 61 G C 0.966 175.810 174.900 -0.092 0.000 1.004 61 G CA 0.834 45.886 45.100 -0.080 0.000 0.921 61 G HN 0.187 nan 8.290 nan 0.000 0.511 62 K N -1.407 118.932 120.400 -0.102 0.000 2.365 62 K HA 0.326 4.646 4.320 -0.000 0.000 0.197 62 K C 1.336 177.723 176.600 -0.357 0.000 1.042 62 K CA 0.772 57.000 56.287 -0.097 0.000 0.987 62 K CB 0.194 32.767 32.500 0.121 0.000 0.779 62 K HN 0.602 nan 8.250 nan 0.000 0.484 63 L N 1.798 122.660 121.223 -0.602 0.000 2.331 63 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 63 L C -2.480 174.112 176.870 -0.463 0.000 1.022 63 L CA -2.771 51.473 54.840 -0.994 0.000 0.812 63 L CB 1.540 42.471 42.059 -1.881 0.000 1.257 63 L HN -0.024 nan 8.230 nan 0.000 0.435 64 P HA 0.093 nan 4.420 nan 0.000 0.271 64 P C -0.170 177.275 177.300 0.241 0.000 1.226 64 P CA -0.106 63.033 63.100 0.066 0.000 0.765 64 P CB 0.708 32.502 31.700 0.156 0.000 0.835 65 G N 2.476 111.362 108.800 0.143 0.000 2.504 65 G HA2 0.563 4.523 3.960 -0.000 0.000 0.288 65 G HA3 0.563 4.523 3.960 -0.000 0.000 0.288 65 G C -0.862 174.091 174.900 0.088 0.000 1.182 65 G CA -0.395 44.791 45.100 0.143 0.000 0.894 65 G HN 0.596 nan 8.290 nan 0.000 0.521 66 K N -0.352 120.076 120.400 0.045 0.000 2.594 66 K HA 0.419 4.738 4.320 -0.000 0.000 0.274 66 K C 0.001 176.586 176.600 -0.025 0.000 1.025 66 K CA -0.219 56.071 56.287 0.004 0.000 1.010 66 K CB 0.335 32.829 32.500 -0.010 0.000 1.377 66 K HN 0.991 nan 8.250 nan 0.000 0.429 67 S N 1.261 116.948 115.700 -0.022 0.000 2.715 67 S HA 0.254 4.724 4.470 -0.000 0.000 0.318 67 S C 1.263 175.831 174.600 -0.053 0.000 1.242 67 S CA 1.552 59.733 58.200 -0.031 0.000 1.044 67 S CB -0.389 nan 63.200 nan 0.000 0.760 67 S HN 1.381 nan 8.310 nan 0.000 0.501 68 G N 1.425 110.191 108.800 -0.058 0.000 2.175 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 68 G C 0.261 175.085 174.900 -0.127 0.000 0.979 68 G CA 0.630 45.682 45.100 -0.079 0.000 0.663 68 G HN 1.117 nan 8.290 nan 0.000 0.533 69 R N 0.711 121.124 120.500 -0.146 0.000 2.221 69 R HA 0.521 4.861 4.340 -0.000 0.000 0.327 69 R C -0.628 175.489 176.300 -0.305 0.000 1.033 69 R CA -0.062 55.877 56.100 -0.268 0.000 0.887 69 R CB 0.591 30.711 30.300 -0.301 0.000 1.057 69 R HN 0.092 nan 8.270 nan 0.000 0.455 70 T N 4.054 118.377 114.554 -0.384 0.000 2.895 70 T HA 0.375 4.725 4.350 -0.000 0.000 0.283 70 T C -1.151 173.245 174.700 -0.506 0.000 1.014 70 T CA -0.225 61.691 62.100 -0.307 0.000 1.037 70 T CB 0.677 69.428 68.868 -0.194 0.000 1.006 70 T HN 0.497 nan 8.240 nan 0.000 0.468 71 W N 1.734 122.937 121.300 -0.160 0.000 2.606 71 W HA 0.677 5.337 4.660 -0.000 0.000 0.332 71 W C 0.507 176.880 176.519 -0.243 0.000 1.052 71 W CA -0.853 56.373 57.345 -0.199 0.000 1.223 71 W CB 1.232 30.642 29.460 -0.083 0.000 1.383 71 W HN 0.326 nan 8.180 nan 0.000 0.524 72 R N 1.167 121.509 120.500 -0.263 0.000 2.888 72 R HA 0.528 4.868 4.340 -0.000 0.000 0.264 72 R C -0.823 175.285 176.300 -0.321 0.000 1.045 72 R CA -1.177 54.698 56.100 -0.375 0.000 0.962 72 R CB 2.645 32.565 30.300 -0.634 0.000 1.210 72 R HN 0.630 nan 8.270 nan 0.000 0.479 73 E N 0.085 120.266 120.200 -0.032 0.000 2.392 73 E HA 0.803 5.153 4.350 -0.000 0.000 0.269 73 E C -1.650 175.077 176.600 0.212 0.000 0.924 73 E CA -1.249 55.235 56.400 0.140 0.000 0.784 73 E CB 2.247 32.069 29.700 0.204 0.000 1.292 73 E HN 0.553 nan 8.360 nan 0.000 0.447 74 A N 1.679 124.619 122.820 0.200 0.000 2.488 74 A HA 0.473 4.793 4.320 -0.000 0.000 0.298 74 A C -1.596 176.062 177.584 0.124 0.000 1.044 74 A CA -0.952 51.128 52.037 0.072 0.000 0.693 74 A CB 1.419 20.297 19.000 -0.202 0.000 1.272 74 A HN 0.605 nan 8.150 nan 0.000 0.402 75 D N 1.407 121.923 120.400 0.194 0.000 2.350 75 D HA 0.488 5.127 4.640 -0.000 0.000 0.249 75 D C -0.034 176.346 176.300 0.133 0.000 1.119 75 D CA 0.401 54.475 54.000 0.123 0.000 0.886 75 D CB 0.838 41.666 40.800 0.046 0.000 1.195 75 D HN 0.291 nan 8.370 nan 0.000 0.437 76 I N 2.373 122.923 120.570 -0.033 0.000 2.530 76 I HA 0.203 4.373 4.170 -0.000 0.000 0.297 76 I C 0.487 176.505 176.117 -0.165 0.000 1.011 76 I CA -0.555 60.623 61.300 -0.203 0.000 1.107 76 I CB 1.464 39.034 38.000 -0.716 0.000 1.285 76 I HN 0.356 nan 8.210 nan 0.000 0.436 77 N N 2.814 121.428 118.700 -0.144 0.000 2.782 77 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 77 N C -0.571 174.929 175.510 -0.016 0.000 1.101 77 N CA 0.718 53.715 53.050 -0.089 0.000 0.764 77 N CB -1.657 36.767 38.487 -0.104 0.000 1.122 77 N HN 0.632 nan 8.380 nan 0.000 0.561 78 Y N 1.063 121.301 120.300 -0.102 0.000 2.316 78 Y HA 0.409 4.959 4.550 -0.000 0.000 0.331 78 Y C 1.808 177.652 175.900 -0.094 0.000 1.083 78 Y CA 0.955 59.005 58.100 -0.083 0.000 1.206 78 Y CB 0.790 39.198 38.460 -0.087 0.000 1.195 78 Y HN 0.186 nan 8.280 nan 0.000 0.497 79 T N -0.177 113.871 114.554 -0.843 0.000 3.174 79 T HA 0.347 4.697 4.350 -0.000 0.000 0.252 79 T C 0.199 174.377 174.700 -0.869 0.000 0.984 79 T CA 0.512 62.239 62.100 -0.622 0.000 1.113 79 T CB -0.340 68.339 68.868 -0.315 0.000 1.088 79 T HN 0.631 nan 8.240 nan 0.000 0.442 80 S N -0.683 114.461 115.700 -0.928 0.000 2.643 80 S HA 0.696 5.165 4.470 -0.000 0.000 0.270 80 S C 0.338 174.797 174.600 -0.235 0.000 1.166 80 S CA -0.116 57.765 58.200 -0.532 0.000 0.815 80 S CB 1.125 64.192 63.200 -0.222 0.000 1.139 80 S HN 1.784 nan 8.310 nan 0.000 0.472 81 G N 0.261 109.069 108.800 0.013 0.000 2.584 81 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.229 81 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.229 81 G C -0.644 174.380 174.900 0.206 0.000 1.320 81 G CA -0.309 44.828 45.100 0.061 0.000 0.891 81 G HN 1.121 nan 8.290 nan 0.000 0.573 82 F N 1.844 121.947 119.950 0.256 0.000 2.506 82 F HA 0.441 4.968 4.527 -0.000 0.000 0.351 82 F C 1.879 177.876 175.800 0.328 0.000 1.136 82 F CA 0.133 58.296 58.000 0.271 0.000 1.298 82 F CB 0.486 39.596 39.000 0.183 0.000 1.145 82 F HN 0.451 nan 8.300 nan 0.000 0.593 83 R N 2.013 122.789 120.500 0.460 0.000 2.640 83 R HA -0.000 4.340 4.340 -0.000 0.000 0.270 83 R C 0.208 176.688 176.300 0.301 0.000 1.024 83 R CA -0.300 55.975 56.100 0.291 0.000 1.085 83 R CB 0.052 30.476 30.300 0.207 0.000 0.963 83 R HN 0.699 nan 8.270 nan 0.000 0.426 84 N N -0.226 118.605 118.700 0.219 0.000 2.443 84 N HA -0.002 4.738 4.740 -0.000 0.000 0.294 84 N C 0.203 175.641 175.510 -0.120 0.000 1.289 84 N CA -0.453 52.659 53.050 0.104 0.000 0.966 84 N CB 0.300 38.841 38.487 0.091 0.000 1.122 84 N HN 0.465 nan 8.380 nan 0.000 0.569 85 S N -3.174 112.356 115.700 -0.284 0.000 2.572 85 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 85 S C -0.787 173.552 174.600 -0.435 0.000 0.963 85 S CA -0.648 57.100 58.200 -0.754 0.000 0.939 85 S CB -0.539 62.262 63.200 -0.665 0.000 0.804 85 S HN 0.464 nan 8.310 nan 0.000 0.480 86 D N 2.758 123.035 120.400 -0.206 0.000 2.232 86 D HA 0.484 5.124 4.640 -0.000 0.000 0.242 86 D C 0.053 176.316 176.300 -0.062 0.000 1.093 86 D CA -0.160 53.810 54.000 -0.050 0.000 0.845 86 D CB 0.889 41.690 40.800 0.001 0.000 1.124 86 D HN 0.153 nan 8.370 nan 0.000 0.467 87 R N 0.732 121.257 120.500 0.042 0.000 2.725 87 R HA 0.755 5.095 4.340 -0.000 0.000 0.277 87 R C -0.945 175.555 176.300 0.333 0.000 0.987 87 R CA -1.009 55.141 56.100 0.082 0.000 0.901 87 R CB 2.021 32.289 30.300 -0.052 0.000 1.207 87 R HN 0.392 nan 8.270 nan 0.000 0.463 88 A N 3.200 126.200 122.820 0.300 0.000 2.276 88 A HA 0.593 4.913 4.320 -0.000 0.000 0.316 88 A C -0.649 177.154 177.584 0.366 0.000 1.229 88 A CA -0.560 51.715 52.037 0.397 0.000 0.851 88 A CB 0.625 19.825 19.000 0.334 0.000 1.165 88 A HN 0.365 nan 8.150 nan 0.000 0.513 89 L N 3.806 125.254 121.223 0.376 0.000 2.305 89 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 89 L C -0.924 176.265 176.870 0.533 0.000 1.013 89 L CA -0.221 54.788 54.840 0.283 0.000 0.819 89 L CB 0.729 42.785 42.059 -0.006 0.000 1.227 89 L HN 0.818 nan 8.230 nan 0.000 0.417 90 Y N 0.796 121.345 120.300 0.415 0.000 2.512 90 Y HA 0.758 5.308 4.550 -0.000 0.000 0.348 90 Y C 0.001 175.883 175.900 -0.031 0.000 0.990 90 Y CA -1.247 57.031 58.100 0.296 0.000 1.033 90 Y CB 1.366 39.986 38.460 0.266 0.000 1.259 90 Y HN 0.546 nan 8.280 nan 0.000 0.461 91 S N 0.263 115.697 115.700 -0.443 0.000 2.722 91 S HA 0.330 4.800 4.470 -0.000 0.000 0.292 91 S C 0.757 174.798 174.600 -0.932 0.000 1.135 91 S CA -0.214 57.357 58.200 -1.049 0.000 1.003 91 S CB 1.242 63.472 63.200 -1.616 0.000 1.067 91 S HN 0.967 nan 8.310 nan 0.000 0.546 92 S N 0.213 115.387 115.700 -0.877 0.000 2.440 92 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 92 S C 0.667 174.640 174.600 -1.045 0.000 1.010 92 S CA 1.185 58.873 58.200 -0.854 0.000 0.972 92 S CB -0.865 62.037 63.200 -0.496 0.000 0.774 92 S HN 0.894 nan 8.310 nan 0.000 0.501 93 D N -0.903 119.009 120.400 -0.812 0.000 2.427 93 D HA 0.114 4.754 4.640 -0.000 0.000 0.224 93 D C -0.318 175.767 176.300 -0.359 0.000 1.157 93 D CA -0.770 52.929 54.000 -0.503 0.000 0.828 93 D CB -1.382 39.274 40.800 -0.240 0.000 0.974 93 D HN 0.621 nan 8.370 nan 0.000 0.498 94 W N 0.100 121.391 121.300 -0.014 0.000 4.706 94 W HA -0.235 4.425 4.660 -0.000 0.000 0.366 94 W C -0.500 176.061 176.519 0.070 0.000 1.382 94 W CA -0.472 56.910 57.345 0.061 0.000 0.832 94 W CB -2.319 27.195 29.460 0.090 0.000 2.504 94 W HN 0.091 nan 8.180 nan 0.000 1.403 95 L N 1.804 123.093 121.223 0.111 0.000 2.349 95 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 95 L C 0.873 177.964 176.870 0.369 0.000 1.115 95 L CA -0.704 54.269 54.840 0.222 0.000 0.820 95 L CB 0.379 42.607 42.059 0.281 0.000 1.135 95 L HN -0.089 nan 8.230 nan 0.000 0.445 96 I N 3.173 123.939 120.570 0.326 0.000 2.465 96 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 96 I C -0.694 175.588 176.117 0.274 0.000 1.014 96 I CA -0.553 60.979 61.300 0.386 0.000 1.093 96 I CB 1.515 39.686 38.000 0.286 0.000 1.267 96 I HN 0.415 nan 8.210 nan 0.000 0.431 97 Y N 4.088 124.540 120.300 0.254 0.000 2.598 97 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 97 Y C 0.058 176.066 175.900 0.181 0.000 1.038 97 Y CA -0.833 57.362 58.100 0.158 0.000 1.100 97 Y CB 2.153 40.643 38.460 0.049 0.000 1.281 97 Y HN 0.511 nan 8.280 nan 0.000 0.488 98 K N -0.808 119.753 120.400 0.269 0.000 2.395 98 K HA 0.817 5.137 4.320 -0.000 0.000 0.247 98 K C -1.284 175.400 176.600 0.140 0.000 0.973 98 K CA -0.841 55.522 56.287 0.127 0.000 0.828 98 K CB 2.301 34.499 32.500 -0.504 0.000 1.272 98 K HN 0.504 nan 8.250 nan 0.000 0.439 99 T N -0.039 114.563 114.554 0.080 0.000 2.912 99 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 99 T C -0.410 174.238 174.700 -0.087 0.000 1.052 99 T CA -0.371 61.633 62.100 -0.160 0.000 0.996 99 T CB 1.379 69.966 68.868 -0.468 0.000 1.070 99 T HN 0.816 nan 8.240 nan 0.000 0.465 100 T N -0.184 114.291 114.554 -0.132 0.000 3.170 100 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 100 T C -0.071 174.551 174.700 -0.130 0.000 0.992 100 T CA -0.220 61.842 62.100 -0.063 0.000 0.909 100 T CB -0.101 68.768 68.868 0.001 0.000 1.133 100 T HN 0.615 nan 8.240 nan 0.000 0.530 101 D N -0.129 120.158 120.400 -0.188 0.000 2.895 101 D HA 0.161 4.801 4.640 -0.000 0.000 0.350 101 D C -0.031 176.232 176.300 -0.063 0.000 1.389 101 D CA -0.742 53.190 54.000 -0.114 0.000 0.812 101 D CB -1.231 39.522 40.800 -0.079 0.000 1.164 101 D HN 0.463 nan 8.370 nan 0.000 0.455 102 H N -0.227 118.708 119.070 -0.226 0.000 2.826 102 H HA -0.255 4.301 4.556 -0.000 0.000 0.306 102 H C -0.494 174.769 175.328 -0.109 0.000 1.235 102 H CA 0.819 56.722 56.048 -0.241 0.000 1.150 102 H CB -2.042 27.706 29.762 -0.024 0.000 1.409 102 H HN 0.322 nan 8.280 nan 0.000 0.420 103 Y N -3.994 116.233 120.300 -0.121 0.000 4.490 103 Y HA -0.392 4.158 4.550 -0.000 0.000 0.233 103 Y C 1.591 177.326 175.900 -0.275 0.000 1.101 103 Y CA 1.078 59.019 58.100 -0.264 0.000 2.010 103 Y CB -2.170 36.377 38.460 0.146 0.000 1.622 103 Y HN 0.555 nan 8.280 nan 0.000 0.675 104 Q N 0.288 120.003 119.800 -0.141 0.000 2.123 104 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 104 Q C 1.074 176.956 176.000 -0.197 0.000 0.958 104 Q CA 1.516 57.271 55.803 -0.079 0.000 0.841 104 Q CB 0.393 29.111 28.738 -0.032 0.000 0.915 104 Q HN 0.606 nan 8.270 nan 0.000 0.455 105 T N -2.099 112.226 114.554 -0.382 0.000 2.906 105 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 105 T C -0.896 173.420 174.700 -0.640 0.000 1.061 105 T CA -0.792 61.107 62.100 -0.336 0.000 1.000 105 T CB 1.334 70.123 68.868 -0.131 0.000 1.103 105 T HN -0.064 nan 8.240 nan 0.000 0.486 106 F N 0.289 120.250 119.950 0.018 0.000 2.551 106 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 106 F C 0.312 176.196 175.800 0.140 0.000 1.089 106 F CA -0.713 57.327 58.000 0.067 0.000 0.915 106 F CB 2.835 41.854 39.000 0.032 0.000 1.186 106 F HN 0.642 nan 8.300 nan 0.000 0.456 107 T N 1.775 116.512 114.554 0.305 0.000 2.824 107 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 107 T C -0.639 174.017 174.700 -0.074 0.000 0.993 107 T CA -0.982 61.183 62.100 0.108 0.000 0.967 107 T CB 1.559 70.410 68.868 -0.028 0.000 0.960 107 T HN 0.501 nan 8.240 nan 0.000 0.441 108 K N 3.256 123.425 120.400 -0.385 0.000 2.379 108 K HA 0.255 4.575 4.320 -0.000 0.000 0.284 108 K C 0.783 177.166 176.600 -0.362 0.000 1.044 108 K CA -0.153 55.621 56.287 -0.856 0.000 0.974 108 K CB 0.123 32.195 32.500 -0.713 0.000 0.962 108 K HN 0.733 nan 8.250 nan 0.000 0.474 109 I N 0.238 120.656 120.570 -0.253 0.000 4.288 109 I HA 0.314 4.484 4.170 -0.000 0.000 0.331 109 I C 0.088 176.175 176.117 -0.049 0.000 1.322 109 I CA -0.682 60.552 61.300 -0.111 0.000 1.149 109 I CB 0.371 38.328 38.000 -0.070 0.000 1.112 109 I HN 0.307 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.474 120.500 -0.043 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.109 56.100 0.014 0.000 0.921 110 R CB 0.000 30.344 30.300 0.073 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535