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 3nbt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 D N 2.592 122.992 120.400 -0.001 0.000 2.402 2 D HA 0.173 4.811 4.640 -0.003 0.000 0.235 2 D C 1.811 178.109 176.300 -0.004 0.000 1.226 2 D CA -0.212 53.786 54.000 -0.003 0.000 0.918 2 D CB 1.446 42.247 40.800 0.001 0.000 1.043 2 D HN 0.036 nan 8.370 nan 0.000 0.506 3 V N 4.088 123.994 119.914 -0.013 0.000 2.282 3 V HA -0.280 3.838 4.120 -0.003 0.000 0.249 3 V C 2.314 178.402 176.094 -0.010 0.000 1.057 3 V CA 1.663 63.952 62.300 -0.019 0.000 1.032 3 V CB -0.346 31.457 31.823 -0.034 0.000 0.645 3 V HN 0.469 nan 8.190 nan 0.000 0.447 4 E N 0.058 120.254 120.200 -0.007 0.000 2.110 4 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 4 E C 2.226 178.833 176.600 0.011 0.000 0.988 4 E CA 1.355 57.756 56.400 0.001 0.000 0.804 4 E CB -0.222 29.478 29.700 -0.000 0.000 0.745 4 E HN 0.567 nan 8.360 nan 0.000 0.458 5 K N -1.142 119.265 120.400 0.011 0.000 2.062 5 K HA -0.002 4.316 4.320 -0.003 0.000 0.205 5 K C 2.149 178.767 176.600 0.030 0.000 1.051 5 K CA 1.014 57.312 56.287 0.018 0.000 0.941 5 K CB -0.312 32.196 32.500 0.013 0.000 0.719 5 K HN 0.201 nan 8.250 nan 0.000 0.440 6 G N 1.952 110.769 108.800 0.028 0.000 2.442 6 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.219 6 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.219 6 G C 1.439 176.385 174.900 0.077 0.000 1.141 6 G CA 0.974 46.102 45.100 0.046 0.000 0.763 6 G HN 0.242 nan 8.290 nan 0.000 0.554 7 K N 0.531 120.963 120.400 0.053 0.000 2.103 7 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 7 K C 2.429 179.102 176.600 0.122 0.000 1.048 7 K CA 1.371 57.703 56.287 0.075 0.000 0.930 7 K CB -0.132 32.386 32.500 0.030 0.000 0.716 7 K HN 0.248 nan 8.250 nan 0.000 0.444 8 K N 0.241 120.689 120.400 0.080 0.000 2.097 8 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 8 K C 2.075 178.718 176.600 0.071 0.000 1.050 8 K CA 1.371 57.699 56.287 0.067 0.000 0.938 8 K CB -0.068 32.456 32.500 0.040 0.000 0.718 8 K HN 0.174 nan 8.250 nan 0.000 0.442 9 I N 0.315 120.932 120.570 0.077 0.000 2.202 9 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 9 I C 2.236 178.398 176.117 0.075 0.000 1.091 9 I CA 1.148 62.484 61.300 0.060 0.000 1.368 9 I CB -0.271 37.762 38.000 0.056 0.000 1.058 9 I HN 0.047 nan 8.210 nan 0.000 0.410 10 F N 1.887 121.837 119.950 -0.001 0.000 2.126 10 F HA -0.253 4.272 4.527 -0.003 0.000 0.299 10 F C 2.475 178.283 175.800 0.013 0.000 1.096 10 F CA 2.157 60.159 58.000 0.003 0.000 1.255 10 F CB -0.362 38.639 39.000 0.002 0.000 0.997 10 F HN -0.030 nan 8.300 nan 0.000 0.479 11 V N -0.943 119.056 119.914 0.142 0.000 2.343 11 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 11 V C 2.195 178.253 176.094 -0.060 0.000 1.051 11 V CA 2.218 64.546 62.300 0.046 0.000 1.036 11 V CB -1.372 30.511 31.823 0.100 0.000 0.654 11 V HN 0.604 nan 8.190 nan 0.000 0.451 12 Q N 0.411 120.188 119.800 -0.038 0.000 2.123 12 Q HA -0.135 4.204 4.340 -0.003 0.000 0.199 12 Q C 2.038 177.989 176.000 -0.082 0.000 0.966 12 Q CA 1.756 57.532 55.803 -0.046 0.000 0.845 12 Q CB 0.090 28.816 28.738 -0.020 0.000 0.907 12 Q HN 0.742 nan 8.270 nan 0.000 0.439 13 K N -1.895 118.433 120.400 -0.120 0.000 2.373 13 K HA 0.176 4.494 4.320 -0.003 0.000 0.200 13 K C 1.252 177.729 176.600 -0.205 0.000 1.054 13 K CA 0.080 56.290 56.287 -0.129 0.000 1.065 13 K CB 1.019 33.469 32.500 -0.083 0.000 0.886 13 K HN 0.192 nan 8.250 nan 0.000 0.546 14 C N -0.535 118.514 119.300 -0.418 0.000 2.878 14 C HA 0.296 4.754 4.460 -0.003 0.000 0.490 14 C C 2.545 177.164 174.990 -0.619 0.000 1.339 14 C CA -0.001 58.676 59.018 -0.568 0.000 2.353 14 C CB 0.051 27.214 27.740 -0.962 0.000 3.174 14 C HN 0.434 nan 8.230 nan 0.000 0.569 15 A N 1.495 123.837 122.820 -0.796 0.000 1.997 15 A HA -0.293 4.025 4.320 -0.003 0.000 0.221 15 A C 1.920 179.428 177.584 -0.127 0.000 1.172 15 A CA 2.282 54.115 52.037 -0.339 0.000 0.645 15 A CB -0.577 18.350 19.000 -0.121 0.000 0.813 15 A HN 0.685 nan 8.150 nan 0.000 0.454 16 Q N -1.058 118.661 119.800 -0.135 0.000 2.152 16 Q HA -0.163 4.175 4.340 -0.003 0.000 0.206 16 Q C 1.875 177.826 176.000 -0.082 0.000 0.985 16 Q CA 2.080 57.835 55.803 -0.080 0.000 0.863 16 Q CB -0.721 27.972 28.738 -0.074 0.000 0.904 16 Q HN 0.749 nan 8.270 nan 0.000 0.422 17 C N -1.361 117.861 119.300 -0.129 0.000 3.230 17 C HA 0.270 4.728 4.460 -0.003 0.000 0.300 17 C C 0.234 175.013 174.990 -0.353 0.000 1.292 17 C CA -0.507 58.370 59.018 -0.234 0.000 1.707 17 C CB -0.268 27.279 27.740 -0.322 0.000 2.181 17 C HN 0.415 nan 8.230 nan 0.000 0.655 18 H N 0.434 119.497 119.070 -0.011 0.000 2.768 18 H HA 0.459 5.013 4.556 -0.003 0.000 0.371 18 H C -0.428 175.030 175.328 0.216 0.000 1.151 18 H CA 0.220 56.322 56.048 0.090 0.000 1.165 18 H CB 2.033 31.881 29.762 0.143 0.000 1.722 18 H HN 0.220 nan 8.280 nan 0.000 0.543 19 T N -1.621 113.130 114.554 0.329 0.000 2.932 19 T HA 0.438 4.787 4.350 -0.003 0.000 0.289 19 T C 1.000 175.825 174.700 0.209 0.000 1.039 19 T CA -0.539 61.711 62.100 0.251 0.000 1.024 19 T CB 1.534 70.482 68.868 0.133 0.000 1.090 19 T HN 0.384 nan 8.240 nan 0.000 0.496 20 V N -2.579 117.395 119.914 0.099 0.000 3.562 20 V HA 0.302 4.420 4.120 -0.003 0.000 0.270 20 V C 0.794 176.935 176.094 0.079 0.000 1.418 20 V CA -0.137 62.176 62.300 0.021 0.000 1.033 20 V CB -0.374 31.331 31.823 -0.197 0.000 0.820 20 V HN 0.993 nan 8.190 nan 0.000 0.441 21 E N 2.401 122.633 120.200 0.053 0.000 2.392 21 E HA 0.092 4.440 4.350 -0.003 0.000 0.259 21 E C -0.188 176.386 176.600 -0.043 0.000 1.108 21 E CA -0.547 55.877 56.400 0.040 0.000 0.916 21 E CB 1.080 30.776 29.700 -0.006 0.000 0.989 21 E HN 0.516 nan 8.360 nan 0.000 0.432 22 K N 0.258 120.492 120.400 -0.276 0.000 2.451 22 K HA 0.156 4.474 4.320 -0.003 0.000 0.280 22 K C 0.721 177.136 176.600 -0.307 0.000 1.020 22 K CA 1.005 56.846 56.287 -0.744 0.000 1.008 22 K CB -0.248 31.737 32.500 -0.858 0.000 0.917 22 K HN 0.793 nan 8.250 nan 0.000 0.478 23 G N 2.612 111.271 108.800 -0.235 0.000 2.179 23 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.260 23 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.260 23 G C 0.424 175.259 174.900 -0.107 0.000 0.977 23 G CA -0.047 44.971 45.100 -0.137 0.000 0.641 23 G HN 0.976 nan 8.290 nan 0.000 0.533 24 G N -0.014 108.732 108.800 -0.089 0.000 2.484 24 G HA2 0.380 4.338 3.960 -0.003 0.000 0.235 24 G HA3 0.380 4.338 3.960 -0.003 0.000 0.235 24 G C 0.301 175.145 174.900 -0.093 0.000 1.282 24 G CA 0.588 45.659 45.100 -0.048 0.000 0.857 24 G HN 0.645 nan 8.290 nan 0.000 0.571 25 K N 0.691 121.056 120.400 -0.058 0.000 2.295 25 K HA 0.103 4.421 4.320 -0.003 0.000 0.270 25 K C -0.179 176.407 176.600 -0.022 0.000 1.011 25 K CA -0.611 55.634 56.287 -0.070 0.000 0.953 25 K CB 0.274 32.767 32.500 -0.011 0.000 0.956 25 K HN 0.559 nan 8.250 nan 0.000 0.477 26 H N 2.944 122.058 119.070 0.074 0.000 2.562 26 H HA 0.246 4.800 4.556 -0.002 0.000 0.352 26 H C -0.040 175.337 175.328 0.082 0.000 1.125 26 H CA 0.064 56.174 56.048 0.103 0.000 1.379 26 H CB 1.397 31.287 29.762 0.214 0.000 1.464 26 H HN 0.582 nan 8.280 nan 0.000 0.563 27 K N 0.314 120.832 120.400 0.197 0.000 1.815 27 K HA 0.217 4.535 4.320 -0.003 0.000 0.292 27 K C 1.512 178.180 176.600 0.113 0.000 0.932 27 K CA -0.510 55.837 56.287 0.100 0.000 0.802 27 K CB 0.181 32.698 32.500 0.029 0.000 3.215 27 K HN 0.261 nan 8.250 nan 0.000 1.129 28 T N 0.795 115.365 114.554 0.028 0.000 2.720 28 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 28 T C 0.934 175.688 174.700 0.090 0.000 1.037 28 T CA 1.542 63.672 62.100 0.051 0.000 1.144 28 T CB -0.300 68.561 68.868 -0.012 0.000 0.864 28 T HN 0.565 nan 8.240 nan 0.000 0.444 29 G N 1.714 110.389 108.800 -0.208 0.000 2.552 29 G HA2 0.573 4.531 3.960 -0.003 0.000 0.324 29 G HA3 0.573 4.531 3.960 -0.003 0.000 0.324 29 G C -2.874 171.622 174.900 -0.673 0.000 1.217 29 G CA -1.558 43.212 45.100 -0.550 0.000 0.989 29 G HN 0.039 nan 8.290 nan 0.000 0.490 30 P HA 0.067 nan 4.420 nan 0.000 0.277 30 P C -0.356 177.001 177.300 0.095 0.000 1.240 30 P CA -0.624 62.023 63.100 -0.754 0.000 0.798 30 P CB 1.160 32.226 31.700 -1.056 0.000 0.979 31 N N 2.319 121.237 118.700 0.363 0.000 2.454 31 N HA -0.011 4.728 4.740 -0.003 0.000 0.254 31 N C 0.488 176.117 175.510 0.197 0.000 1.228 31 N CA 0.076 53.268 53.050 0.235 0.000 0.900 31 N CB 0.343 38.889 38.487 0.099 0.000 1.089 31 N HN 0.362 nan 8.380 nan 0.000 0.449 32 L N 2.252 123.566 121.223 0.153 0.000 2.628 32 L HA 0.087 4.425 4.340 -0.003 0.000 0.229 32 L C 1.231 178.148 176.870 0.078 0.000 1.137 32 L CA -0.292 54.590 54.840 0.070 0.000 0.909 32 L CB -0.588 41.457 42.059 -0.024 0.000 1.137 32 L HN 0.585 nan 8.230 nan 0.000 0.470 33 H N 1.635 120.732 119.070 0.045 0.000 3.070 33 H HA 0.019 4.573 4.556 -0.003 0.000 0.313 33 H C 1.022 176.390 175.328 0.067 0.000 0.997 33 H CA 1.382 57.453 56.048 0.039 0.000 1.438 33 H CB 0.861 30.639 29.762 0.027 0.000 1.455 33 H HN 0.382 nan 8.280 nan 0.000 0.575 34 G N 4.687 113.178 108.800 -0.513 0.000 2.143 34 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.248 34 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.248 34 G C 1.081 175.976 174.900 -0.008 0.000 0.991 34 G CA 0.417 45.360 45.100 -0.261 0.000 0.689 34 G HN 0.620 nan 8.290 nan 0.000 0.522 35 L N -0.221 121.018 121.223 0.028 0.000 1.997 35 L HA 0.183 4.522 4.340 -0.003 0.000 0.216 35 L C 1.534 178.445 176.870 0.068 0.000 1.074 35 L CA 1.639 56.500 54.840 0.034 0.000 0.763 35 L CB -0.602 41.406 42.059 -0.086 0.000 0.890 35 L HN 0.234 nan 8.230 nan 0.000 0.434 36 F N 0.520 120.468 119.950 -0.005 0.000 2.533 36 F HA 0.401 4.927 4.527 -0.002 0.000 0.378 36 F C 1.607 177.427 175.800 0.033 0.000 1.070 36 F CA 0.738 58.756 58.000 0.031 0.000 1.172 36 F CB -0.005 38.990 39.000 -0.008 0.000 1.085 36 F HN 0.291 nan 8.300 nan 0.000 0.552 37 G N 2.520 111.413 108.800 0.155 0.000 2.213 37 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.236 37 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.236 37 G C 0.557 175.494 174.900 0.061 0.000 0.991 37 G CA -0.243 44.915 45.100 0.096 0.000 0.629 37 G HN 0.631 nan 8.290 nan 0.000 0.517 38 R N 0.988 121.542 120.500 0.089 0.000 2.441 38 R HA 0.556 4.894 4.340 -0.003 0.000 0.284 38 R C 0.417 176.728 176.300 0.017 0.000 1.070 38 R CA -0.302 55.844 56.100 0.078 0.000 1.047 38 R CB 0.456 30.836 30.300 0.133 0.000 1.016 38 R HN 0.245 nan 8.270 nan 0.000 0.477 39 K N 1.451 121.816 120.400 -0.058 0.000 2.118 39 K HA 0.121 4.439 4.320 -0.003 0.000 0.267 39 K C -0.583 175.864 176.600 -0.253 0.000 0.991 39 K CA -0.518 55.647 56.287 -0.204 0.000 0.916 39 K CB 1.031 33.434 32.500 -0.163 0.000 1.041 39 K HN 0.702 nan 8.250 nan 0.000 0.455 40 T N 0.622 114.876 114.554 -0.500 0.000 2.939 40 T HA 0.109 4.457 4.350 -0.003 0.000 0.312 40 T C 1.023 175.501 174.700 -0.371 0.000 1.064 40 T CA 0.222 62.079 62.100 -0.405 0.000 1.136 40 T CB 0.212 68.778 68.868 -0.503 0.000 1.035 40 T HN 0.927 nan 8.240 nan 0.000 0.538 41 G N 2.452 110.889 108.800 -0.604 0.000 2.305 41 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.287 41 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.287 41 G C 0.517 175.008 174.900 -0.681 0.000 1.036 41 G CA 0.313 44.574 45.100 -1.399 0.000 0.887 41 G HN 0.764 nan 8.290 nan 0.000 0.505 42 Q N -1.273 118.381 119.800 -0.243 0.000 2.189 42 Q HA 0.458 4.797 4.340 -0.003 0.000 0.223 42 Q C 1.273 177.386 176.000 0.188 0.000 0.828 42 Q CA 0.563 56.369 55.803 0.005 0.000 0.967 42 Q CB 0.711 29.445 28.738 -0.007 0.000 1.139 42 Q HN 1.050 nan 8.270 nan 0.000 0.497 43 A N 3.285 126.316 122.820 0.352 0.000 2.484 43 A HA 0.350 4.669 4.320 -0.003 0.000 0.268 43 A C -2.125 175.700 177.584 0.402 0.000 1.114 43 A CA -0.789 51.482 52.037 0.389 0.000 0.780 43 A CB -0.277 18.985 19.000 0.438 0.000 1.061 43 A HN -0.063 nan 8.150 nan 0.000 0.505 44 P HA 0.288 nan 4.420 nan 0.000 0.264 44 P C 1.074 178.597 177.300 0.372 0.000 1.193 44 P CA 1.629 64.894 63.100 0.275 0.000 0.763 44 P CB 0.771 32.588 31.700 0.195 0.000 0.810 45 G N 1.870 110.833 108.800 0.272 0.000 2.176 45 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.253 45 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.253 45 G C -0.215 174.754 174.900 0.115 0.000 0.979 45 G CA -0.447 44.807 45.100 0.257 0.000 0.641 45 G HN 0.523 nan 8.290 nan 0.000 0.530 46 F N 2.335 122.163 119.950 -0.203 0.000 2.458 46 F HA 0.671 5.196 4.527 -0.004 0.000 0.336 46 F C 0.280 175.922 175.800 -0.263 0.000 1.114 46 F CA -0.466 57.226 58.000 -0.513 0.000 0.987 46 F CB 1.937 40.368 39.000 -0.948 0.000 1.130 46 F HN -0.047 nan 8.300 nan 0.000 0.458 47 T N 6.295 120.312 114.554 -0.895 0.000 2.727 47 T HA 0.286 4.634 4.350 -0.003 0.000 0.298 47 T C -0.660 173.708 174.700 -0.554 0.000 0.942 47 T CA 0.086 61.900 62.100 -0.476 0.000 0.997 47 T CB -0.200 68.461 68.868 -0.345 0.000 0.917 47 T HN 0.388 nan 8.240 nan 0.000 0.487 48 Y N 1.474 121.748 120.300 -0.043 0.000 2.408 48 Y HA 0.427 4.975 4.550 -0.003 0.000 0.324 48 Y C 1.726 177.657 175.900 0.051 0.000 1.302 48 Y CA -1.013 57.171 58.100 0.140 0.000 1.384 48 Y CB 0.643 39.231 38.460 0.214 0.000 1.367 48 Y HN 0.552 nan 8.280 nan 0.000 0.525 49 T N -2.557 112.160 114.554 0.272 0.000 2.828 49 T HA 0.070 4.418 4.350 -0.003 0.000 0.290 49 T C 0.472 175.248 174.700 0.128 0.000 1.019 49 T CA -0.691 61.493 62.100 0.141 0.000 1.031 49 T CB 0.740 69.683 68.868 0.124 0.000 1.001 49 T HN 0.515 nan 8.240 nan 0.000 0.531 50 D N 0.865 121.305 120.400 0.067 0.000 2.178 50 D HA -0.060 4.578 4.640 -0.003 0.000 0.201 50 D C 2.278 178.594 176.300 0.028 0.000 0.980 50 D CA 1.520 55.543 54.000 0.038 0.000 0.842 50 D CB -0.664 40.146 40.800 0.016 0.000 0.948 50 D HN 0.734 nan 8.370 nan 0.000 0.472 51 A N 0.967 123.812 122.820 0.042 0.000 1.851 51 A HA -0.257 4.061 4.320 -0.003 0.000 0.216 51 A C 2.053 179.654 177.584 0.028 0.000 1.195 51 A CA 1.975 54.030 52.037 0.030 0.000 0.622 51 A CB -1.079 17.953 19.000 0.053 0.000 0.831 51 A HN 0.330 nan 8.150 nan 0.000 0.444 52 N N -0.737 118.021 118.700 0.096 0.000 2.120 52 N HA -0.221 4.517 4.740 -0.003 0.000 0.188 52 N C 1.864 177.340 175.510 -0.055 0.000 1.024 52 N CA 1.599 54.708 53.050 0.099 0.000 0.852 52 N CB -0.163 38.506 38.487 0.304 0.000 1.003 52 N HN 0.535 nan 8.380 nan 0.000 0.424 53 K N 0.214 120.593 120.400 -0.034 0.000 2.147 53 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 53 K C 0.508 177.030 176.600 -0.130 0.000 1.049 53 K CA 1.357 57.563 56.287 -0.134 0.000 0.936 53 K CB 0.181 32.671 32.500 -0.017 0.000 0.722 53 K HN 0.239 nan 8.250 nan 0.000 0.446 54 N N 0.368 119.014 118.700 -0.091 0.000 2.203 54 N HA -0.026 4.712 4.740 -0.003 0.000 0.207 54 N C 0.717 176.148 175.510 -0.131 0.000 1.130 54 N CA 0.188 53.178 53.050 -0.099 0.000 0.861 54 N CB 0.683 39.130 38.487 -0.065 0.000 1.005 54 N HN 0.116 nan 8.380 nan 0.000 0.507 55 K N 1.476 121.778 120.400 -0.164 0.000 2.113 55 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 55 K C 1.083 177.537 176.600 -0.243 0.000 1.047 55 K CA 1.595 57.751 56.287 -0.220 0.000 0.928 55 K CB -0.634 31.698 32.500 -0.279 0.000 0.716 55 K HN 0.217 nan 8.250 nan 0.000 0.446 56 G N 0.055 108.709 108.800 -0.243 0.000 2.160 56 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.251 56 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.251 56 G C 0.041 174.791 174.900 -0.250 0.000 1.008 56 G CA 0.547 45.517 45.100 -0.218 0.000 0.724 56 G HN 0.559 nan 8.290 nan 0.000 0.514 57 I N -3.207 117.146 120.570 -0.361 0.000 2.910 57 I HA 0.896 5.065 4.170 -0.003 0.000 0.310 57 I C 0.102 175.937 176.117 -0.470 0.000 1.043 57 I CA -1.383 59.700 61.300 -0.361 0.000 1.053 57 I CB 1.734 39.527 38.000 -0.345 0.000 1.242 57 I HN -0.061 nan 8.210 nan 0.000 0.452 58 T N 2.648 117.004 114.554 -0.331 0.000 2.795 58 T HA 0.336 4.684 4.350 -0.003 0.000 0.282 58 T C -0.926 173.636 174.700 -0.230 0.000 0.980 58 T CA 0.107 62.043 62.100 -0.273 0.000 1.012 58 T CB 0.255 69.054 68.868 -0.115 0.000 0.936 58 T HN 0.478 nan 8.240 nan 0.000 0.457 59 W N 4.532 125.752 121.300 -0.133 0.000 2.368 59 W HA 0.357 5.016 4.660 -0.002 0.000 0.316 59 W C 0.939 177.285 176.519 -0.287 0.000 1.375 59 W CA -0.573 56.633 57.345 -0.231 0.000 1.261 59 W CB 0.454 29.735 29.460 -0.297 0.000 1.298 59 W HN 0.601 nan 8.180 nan 0.000 0.539 60 K N 0.328 120.744 120.400 0.027 0.000 2.556 60 K HA 0.305 4.623 4.320 -0.003 0.000 0.289 60 K C 0.287 176.867 176.600 -0.034 0.000 1.040 60 K CA -0.921 55.340 56.287 -0.042 0.000 0.894 60 K CB 1.267 33.816 32.500 0.082 0.000 1.547 60 K HN 0.313 nan 8.250 nan 0.000 0.417 61 E N 0.891 121.164 120.200 0.122 0.000 2.049 61 E HA -0.289 4.059 4.350 -0.003 0.000 0.198 61 E C 1.612 178.249 176.600 0.061 0.000 1.007 61 E CA 2.133 58.609 56.400 0.128 0.000 0.809 61 E CB -0.001 29.801 29.700 0.171 0.000 0.749 61 E HN 0.674 nan 8.360 nan 0.000 0.450 62 E N 0.386 120.624 120.200 0.063 0.000 2.038 62 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 62 E C 2.222 178.841 176.600 0.032 0.000 1.000 62 E CA 2.148 58.575 56.400 0.045 0.000 0.803 62 E CB -0.032 29.697 29.700 0.049 0.000 0.750 62 E HN 0.338 nan 8.360 nan 0.000 0.448 63 T N -0.453 114.141 114.554 0.066 0.000 2.821 63 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 63 T C 2.140 176.893 174.700 0.089 0.000 1.046 63 T CA 1.015 63.166 62.100 0.086 0.000 1.139 63 T CB -0.437 68.545 68.868 0.189 0.000 0.871 63 T HN 0.138 nan 8.240 nan 0.000 0.454 64 L N -0.308 120.970 121.223 0.091 0.000 2.046 64 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 64 L C 3.065 179.903 176.870 -0.053 0.000 1.077 64 L CA 1.048 55.853 54.840 -0.058 0.000 0.747 64 L CB -0.564 41.375 42.059 -0.201 0.000 0.896 64 L HN 0.215 nan 8.230 nan 0.000 0.432 65 M N -0.612 118.967 119.600 -0.036 0.000 2.159 65 M HA -0.241 4.237 4.480 -0.003 0.000 0.263 65 M C 2.155 178.413 176.300 -0.068 0.000 1.063 65 M CA 1.666 56.944 55.300 -0.036 0.000 1.110 65 M CB -0.882 31.712 32.600 -0.009 0.000 1.374 65 M HN 0.312 nan 8.290 nan 0.000 0.411 66 E N -0.933 119.197 120.200 -0.116 0.000 2.076 66 E HA -0.209 4.139 4.350 -0.003 0.000 0.190 66 E C 2.032 178.487 176.600 -0.242 0.000 0.979 66 E CA 0.781 57.078 56.400 -0.172 0.000 0.807 66 E CB -0.120 29.453 29.700 -0.213 0.000 0.761 66 E HN 0.438 nan 8.360 nan 0.000 0.454 67 Y N 1.057 121.041 120.300 -0.526 0.000 2.145 67 Y HA -0.207 4.340 4.550 -0.004 0.000 0.286 67 Y C 1.884 177.707 175.900 -0.128 0.000 1.145 67 Y CA 1.286 59.187 58.100 -0.332 0.000 1.148 67 Y CB -0.219 38.140 38.460 -0.169 0.000 0.981 67 Y HN 0.071 nan 8.280 nan 0.000 0.507 68 L N 0.925 122.022 121.223 -0.209 0.000 2.265 68 L HA -0.190 4.148 4.340 -0.003 0.000 0.215 68 L C 2.359 179.106 176.870 -0.205 0.000 1.117 68 L CA 1.917 56.599 54.840 -0.262 0.000 0.782 68 L CB -1.428 40.557 42.059 -0.123 0.000 0.914 68 L HN 0.471 nan 8.230 nan 0.000 0.441 69 E N -0.004 120.108 120.200 -0.147 0.000 2.072 69 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 69 E C 0.585 177.126 176.600 -0.100 0.000 0.985 69 E CA 0.690 57.033 56.400 -0.095 0.000 0.801 69 E CB 0.343 30.009 29.700 -0.057 0.000 0.750 69 E HN 0.250 nan 8.360 nan 0.000 0.452 70 N N -1.023 117.604 118.700 -0.122 0.000 2.969 70 N HA 0.115 4.853 4.740 -0.003 0.000 0.230 70 N C -2.563 172.887 175.510 -0.100 0.000 1.397 70 N CA -1.187 51.809 53.050 -0.088 0.000 0.762 70 N CB 1.253 39.732 38.487 -0.014 0.000 1.495 70 N HN -0.179 nan 8.380 nan 0.000 0.583 71 P HA -0.136 nan 4.420 nan 0.000 0.215 71 P C 1.123 178.481 177.300 0.096 0.000 1.157 71 P CA 1.391 64.300 63.100 -0.319 0.000 0.874 71 P CB 0.557 31.999 31.700 -0.430 0.000 0.790 72 K N -0.009 120.424 120.400 0.054 0.000 2.063 72 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 72 K C 2.085 178.749 176.600 0.107 0.000 1.048 72 K CA 1.586 57.925 56.287 0.087 0.000 0.928 72 K CB -0.579 31.948 32.500 0.046 0.000 0.713 72 K HN -0.002 nan 8.250 nan 0.000 0.442 73 K N -1.113 119.350 120.400 0.104 0.000 2.057 73 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 73 K C 2.103 178.814 176.600 0.185 0.000 1.050 73 K CA 1.278 57.634 56.287 0.116 0.000 0.935 73 K CB -0.246 32.312 32.500 0.097 0.000 0.715 73 K HN 0.116 nan 8.250 nan 0.000 0.439 74 Y N 0.855 121.224 120.300 0.115 0.000 2.200 74 Y HA 0.026 4.576 4.550 -0.001 0.000 0.290 74 Y C 0.519 176.525 175.900 0.176 0.000 1.137 74 Y CA 1.129 59.335 58.100 0.177 0.000 1.163 74 Y CB 0.419 39.076 38.460 0.329 0.000 0.988 74 Y HN -0.049 nan 8.280 nan 0.000 0.518 75 I N 1.813 122.539 120.570 0.261 0.000 2.750 75 I HA 0.266 4.434 4.170 -0.003 0.000 0.279 75 I C -2.622 173.567 176.117 0.121 0.000 1.206 75 I CA -2.046 59.337 61.300 0.138 0.000 1.101 75 I CB 1.015 39.165 38.000 0.250 0.000 1.431 75 I HN -0.121 nan 8.210 nan 0.000 0.551 76 P HA 0.032 nan 4.420 nan 0.000 0.262 76 P C 1.088 178.419 177.300 0.051 0.000 1.182 76 P CA 1.055 64.186 63.100 0.052 0.000 0.761 76 P CB 0.640 32.355 31.700 0.024 0.000 0.795 77 G N 1.345 110.178 108.800 0.054 0.000 2.195 77 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.246 77 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.246 77 G C 0.505 175.450 174.900 0.075 0.000 0.984 77 G CA 0.191 45.321 45.100 0.049 0.000 0.633 77 G HN 0.776 nan 8.290 nan 0.000 0.525 78 T N 1.546 116.169 114.554 0.115 0.000 2.919 78 T HA 0.499 4.847 4.350 -0.003 0.000 0.302 78 T C -0.014 174.763 174.700 0.128 0.000 1.031 78 T CA 0.246 62.442 62.100 0.160 0.000 1.127 78 T CB 0.408 69.428 68.868 0.252 0.000 0.952 78 T HN 0.157 nan 8.240 nan 0.000 0.540 79 K N 5.407 125.884 120.400 0.129 0.000 2.292 79 K HA 0.352 4.670 4.320 -0.003 0.000 0.257 79 K C 0.619 177.289 176.600 0.116 0.000 0.940 79 K CA -0.865 55.476 56.287 0.090 0.000 0.811 79 K CB 1.740 34.266 32.500 0.043 0.000 1.120 79 K HN 0.597 nan 8.250 nan 0.000 0.428 80 M N 1.620 121.275 119.600 0.092 0.000 2.476 80 M HA 0.165 4.643 4.480 -0.003 0.000 0.262 80 M C 1.071 177.415 176.300 0.074 0.000 1.111 80 M CA 0.761 56.113 55.300 0.088 0.000 1.127 80 M CB -0.449 32.187 32.600 0.061 0.000 1.376 80 M HN 0.586 nan 8.290 nan 0.000 0.465 81 I N -5.283 115.331 120.570 0.074 0.000 3.145 81 I HA 0.499 4.667 4.170 -0.003 0.000 0.313 81 I C -0.340 175.849 176.117 0.120 0.000 1.122 81 I CA -1.316 60.041 61.300 0.096 0.000 0.987 81 I CB 1.391 39.442 38.000 0.085 0.000 1.236 81 I HN -0.197 nan 8.210 nan 0.000 0.453 82 F N 2.961 122.917 119.950 0.009 0.000 2.548 82 F HA 0.209 4.735 4.527 -0.001 0.000 0.403 82 F C 0.723 176.525 175.800 0.004 0.000 1.004 82 F CA 0.717 58.717 58.000 -0.000 0.000 1.177 82 F CB 0.514 39.511 39.000 -0.005 0.000 0.974 82 F HN 0.600 nan 8.300 nan 0.000 0.541 83 A N 4.363 126.779 122.820 -0.674 0.000 2.628 83 A HA 0.657 4.975 4.320 -0.003 0.000 0.267 83 A C 0.593 177.747 177.584 -0.717 0.000 1.159 83 A CA 0.356 52.056 52.037 -0.560 0.000 0.972 83 A CB -0.515 18.346 19.000 -0.233 0.000 1.211 83 A HN 1.780 nan 8.150 nan 0.000 0.576 84 G N -0.675 107.376 108.800 -1.247 0.000 2.357 84 G HA2 0.246 4.204 3.960 -0.003 0.000 0.643 84 G HA3 0.246 4.204 3.960 -0.003 0.000 0.643 84 G C -1.254 173.535 174.900 -0.186 0.000 1.358 84 G CA -0.665 44.041 45.100 -0.657 0.000 0.986 84 G HN 0.500 nan 8.290 nan 0.000 0.620 85 I N 1.097 121.677 120.570 0.017 0.000 2.411 85 I HA 0.335 4.503 4.170 -0.003 0.000 0.284 85 I C 1.290 177.411 176.117 0.007 0.000 1.012 85 I CA -0.747 60.588 61.300 0.058 0.000 1.119 85 I CB 1.903 39.980 38.000 0.128 0.000 1.261 85 I HN 0.775 nan 8.210 nan 0.000 0.448 86 K N 5.591 125.980 120.400 -0.017 0.000 2.025 86 K HA 0.031 4.349 4.320 -0.003 0.000 0.207 86 K C 0.412 177.009 176.600 -0.005 0.000 1.049 86 K CA 1.053 57.331 56.287 -0.015 0.000 0.933 86 K CB 0.264 32.753 32.500 -0.018 0.000 0.714 86 K HN 0.432 nan 8.250 nan 0.000 0.438 87 K N 2.005 122.401 120.400 -0.007 0.000 2.402 87 K HA -0.039 4.279 4.320 -0.003 0.000 0.285 87 K C 0.573 177.176 176.600 0.006 0.000 1.054 87 K CA -0.051 56.235 56.287 -0.001 0.000 1.001 87 K CB 1.224 33.720 32.500 -0.006 0.000 0.946 87 K HN 0.096 nan 8.250 nan 0.000 0.473 88 K N 2.102 122.506 120.400 0.007 0.000 2.044 88 K HA -0.220 4.098 4.320 -0.003 0.000 0.210 88 K C 1.860 178.468 176.600 0.013 0.000 1.049 88 K CA 2.351 58.644 56.287 0.011 0.000 0.927 88 K CB -0.095 32.410 32.500 0.009 0.000 0.713 88 K HN 0.771 nan 8.250 nan 0.000 0.443 89 T N -1.717 112.843 114.554 0.010 0.000 2.833 89 T HA -0.135 4.213 4.350 -0.003 0.000 0.269 89 T C 1.738 176.444 174.700 0.011 0.000 1.054 89 T CA 1.405 63.511 62.100 0.011 0.000 1.135 89 T CB -0.207 68.667 68.868 0.009 0.000 0.869 89 T HN 0.366 nan 8.240 nan 0.000 0.466 90 E N 0.827 121.032 120.200 0.008 0.000 2.077 90 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 90 E C 2.647 179.257 176.600 0.017 0.000 0.989 90 E CA 0.756 57.159 56.400 0.005 0.000 0.800 90 E CB -0.001 29.696 29.700 -0.004 0.000 0.746 90 E HN 0.511 nan 8.360 nan 0.000 0.452 91 R N 0.271 120.786 120.500 0.025 0.000 2.092 91 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 91 R C 2.189 178.508 176.300 0.033 0.000 1.119 91 R CA 1.213 57.335 56.100 0.035 0.000 0.970 91 R CB -0.071 30.253 30.300 0.039 0.000 0.864 91 R HN 0.215 nan 8.270 nan 0.000 0.440 92 E N 0.512 120.728 120.200 0.026 0.000 2.051 92 E HA -0.183 4.166 4.350 -0.003 0.000 0.192 92 E C 1.468 178.088 176.600 0.033 0.000 0.991 92 E CA 1.331 57.746 56.400 0.026 0.000 0.799 92 E CB -0.002 29.710 29.700 0.020 0.000 0.748 92 E HN 0.277 nan 8.360 nan 0.000 0.449 93 D N 0.686 121.105 120.400 0.032 0.000 2.097 93 D HA -0.148 4.490 4.640 -0.003 0.000 0.195 93 D C 1.968 178.309 176.300 0.068 0.000 0.989 93 D CA 0.591 54.615 54.000 0.040 0.000 0.827 93 D CB -0.375 40.438 40.800 0.022 0.000 0.966 93 D HN 0.035 nan 8.370 nan 0.000 0.456 94 L N 0.984 122.241 121.223 0.057 0.000 2.013 94 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 94 L C 2.125 179.063 176.870 0.115 0.000 1.073 94 L CA 1.489 56.381 54.840 0.085 0.000 0.753 94 L CB -0.577 41.508 42.059 0.044 0.000 0.890 94 L HN 0.029 nan 8.230 nan 0.000 0.432 95 I N -0.654 119.956 120.570 0.066 0.000 2.286 95 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 95 I C 2.571 178.708 176.117 0.034 0.000 1.115 95 I CA 1.028 62.352 61.300 0.041 0.000 1.392 95 I CB -0.666 37.351 38.000 0.028 0.000 1.065 95 I HN 0.375 nan 8.210 nan 0.000 0.418 96 A N 0.498 123.349 122.820 0.051 0.000 1.883 96 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 96 A C 2.311 179.925 177.584 0.051 0.000 1.186 96 A CA 1.755 53.817 52.037 0.043 0.000 0.624 96 A CB -1.066 17.966 19.000 0.054 0.000 0.822 96 A HN 0.517 nan 8.150 nan 0.000 0.444 97 Y N 0.578 120.871 120.300 -0.011 0.000 2.114 97 Y HA -0.183 4.365 4.550 -0.003 0.000 0.284 97 Y C 1.989 177.879 175.900 -0.016 0.000 1.143 97 Y CA 1.851 59.943 58.100 -0.014 0.000 1.135 97 Y CB -0.514 37.935 38.460 -0.018 0.000 0.980 97 Y HN 0.206 nan 8.280 nan 0.000 0.499 98 L N 0.386 121.513 121.223 -0.160 0.000 2.042 98 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 98 L C 2.646 179.392 176.870 -0.207 0.000 1.076 98 L CA 2.048 56.754 54.840 -0.224 0.000 0.749 98 L CB -0.619 41.407 42.059 -0.055 0.000 0.893 98 L HN 0.211 nan 8.230 nan 0.000 0.432 99 K N 0.312 120.637 120.400 -0.125 0.000 2.097 99 K HA -0.256 4.063 4.320 -0.003 0.000 0.206 99 K C 2.169 178.697 176.600 -0.121 0.000 1.049 99 K CA 1.550 57.781 56.287 -0.093 0.000 0.933 99 K CB 0.127 32.597 32.500 -0.049 0.000 0.717 99 K HN -0.002 nan 8.250 nan 0.000 0.442 100 K N 0.351 120.654 120.400 -0.163 0.000 1.995 100 K HA 0.021 4.339 4.320 -0.003 0.000 0.207 100 K C 1.808 178.280 176.600 -0.214 0.000 1.041 100 K CA 1.497 57.691 56.287 -0.155 0.000 0.942 100 K CB -0.511 31.915 32.500 -0.124 0.000 0.731 100 K HN 0.131 nan 8.250 nan 0.000 0.439 101 A N 0.094 122.670 122.820 -0.407 0.000 1.978 101 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 101 A C 2.009 179.451 177.584 -0.235 0.000 1.170 101 A CA 2.359 54.159 52.037 -0.395 0.000 0.636 101 A CB -1.341 17.178 19.000 -0.803 0.000 0.810 101 A HN 0.636 nan 8.150 nan 0.000 0.448 102 T N -3.822 110.603 114.554 -0.215 0.000 3.169 102 T HA 0.125 4.473 4.350 -0.003 0.000 0.250 102 T C 0.772 175.418 174.700 -0.089 0.000 1.111 102 T CA 0.944 62.968 62.100 -0.127 0.000 1.010 102 T CB -0.269 68.535 68.868 -0.106 0.000 0.984 102 T HN 0.422 nan 8.240 nan 0.000 0.537 103 N N 0.934 119.579 118.700 -0.093 0.000 2.118 103 N HA 0.123 4.861 4.740 -0.003 0.000 0.226 103 N C 0.024 175.502 175.510 -0.054 0.000 1.305 103 N CA -0.392 52.620 53.050 -0.064 0.000 0.890 103 N CB 0.851 39.303 38.487 -0.059 0.000 1.118 103 N HN 0.778 nan 8.380 nan 0.000 0.511 104 E N 0.000 120.163 120.200 -0.062 0.000 2.725 104 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 104 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 104 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440