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_A 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 D N 2.147 122.545 120.400 -0.002 0.000 2.402 2 D HA 0.216 4.855 4.640 -0.002 0.000 0.235 2 D C 1.774 178.069 176.300 -0.007 0.000 1.226 2 D CA -0.290 53.708 54.000 -0.005 0.000 0.918 2 D CB 1.388 42.188 40.800 -0.000 0.000 1.043 2 D HN 0.034 nan 8.370 nan 0.000 0.506 3 V N 4.102 124.005 119.914 -0.018 0.000 2.282 3 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 3 V C 2.402 178.485 176.094 -0.017 0.000 1.057 3 V CA 2.072 64.355 62.300 -0.027 0.000 1.032 3 V CB -0.507 31.290 31.823 -0.043 0.000 0.645 3 V HN 0.647 nan 8.190 nan 0.000 0.447 4 E N 0.436 120.629 120.200 -0.012 0.000 2.049 4 E HA -0.303 4.046 4.350 -0.002 0.000 0.198 4 E C 2.265 178.870 176.600 0.007 0.000 1.007 4 E CA 1.878 58.276 56.400 -0.004 0.000 0.809 4 E CB -0.123 29.576 29.700 -0.003 0.000 0.749 4 E HN 0.606 nan 8.360 nan 0.000 0.450 5 K N -0.389 120.016 120.400 0.009 0.000 2.148 5 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 5 K C 2.171 178.788 176.600 0.028 0.000 1.050 5 K CA 0.835 57.132 56.287 0.017 0.000 0.942 5 K CB -0.224 32.284 32.500 0.013 0.000 0.724 5 K HN 0.257 nan 8.250 nan 0.000 0.446 6 G N 2.251 111.065 108.800 0.023 0.000 2.446 6 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 6 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 6 G C 1.428 176.369 174.900 0.068 0.000 1.168 6 G CA 0.863 45.986 45.100 0.038 0.000 0.771 6 G HN 0.235 nan 8.290 nan 0.000 0.551 7 K N 0.625 121.051 120.400 0.043 0.000 2.001 7 K HA -0.190 4.129 4.320 -0.002 0.000 0.214 7 K C 2.556 179.232 176.600 0.126 0.000 1.050 7 K CA 1.809 58.137 56.287 0.067 0.000 0.934 7 K CB -0.232 32.285 32.500 0.027 0.000 0.718 7 K HN 0.246 nan 8.250 nan 0.000 0.443 8 K N 0.317 120.765 120.400 0.079 0.000 2.074 8 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 8 K C 2.125 178.772 176.600 0.078 0.000 1.048 8 K CA 1.639 57.968 56.287 0.070 0.000 0.926 8 K CB -0.199 32.325 32.500 0.041 0.000 0.713 8 K HN 0.173 nan 8.250 nan 0.000 0.444 9 I N 0.576 121.195 120.570 0.082 0.000 2.163 9 I HA -0.263 3.905 4.170 -0.002 0.000 0.243 9 I C 2.243 178.415 176.117 0.091 0.000 1.085 9 I CA 1.420 62.762 61.300 0.071 0.000 1.347 9 I CB -1.046 36.995 38.000 0.069 0.000 1.044 9 I HN 0.078 nan 8.210 nan 0.000 0.408 10 F N 1.620 121.571 119.950 0.001 0.000 2.095 10 F HA -0.214 4.314 4.527 0.003 0.000 0.298 10 F C 2.492 178.302 175.800 0.016 0.000 1.104 10 F CA 1.549 59.553 58.000 0.007 0.000 1.232 10 F CB -0.322 38.681 39.000 0.003 0.000 0.987 10 F HN -0.174 nan 8.300 nan 0.000 0.475 11 V N 0.353 120.347 119.914 0.133 0.000 2.343 11 V HA -0.343 3.776 4.120 -0.002 0.000 0.247 11 V C 2.382 178.445 176.094 -0.052 0.000 1.051 11 V CA 2.380 64.703 62.300 0.040 0.000 1.036 11 V CB -0.861 31.013 31.823 0.085 0.000 0.654 11 V HN 0.490 nan 8.190 nan 0.000 0.451 12 Q N -0.284 119.496 119.800 -0.032 0.000 2.187 12 Q HA -0.123 4.215 4.340 -0.002 0.000 0.199 12 Q C 1.892 177.847 176.000 -0.074 0.000 0.957 12 Q CA 1.239 57.017 55.803 -0.042 0.000 0.857 12 Q CB 0.180 28.908 28.738 -0.017 0.000 0.929 12 Q HN 0.609 nan 8.270 nan 0.000 0.453 13 K N -1.807 118.529 120.400 -0.106 0.000 2.402 13 K HA 0.181 4.499 4.320 -0.002 0.000 0.203 13 K C 1.233 177.723 176.600 -0.183 0.000 1.077 13 K CA 0.096 56.316 56.287 -0.112 0.000 1.051 13 K CB 1.043 33.503 32.500 -0.068 0.000 0.907 13 K HN 0.189 nan 8.250 nan 0.000 0.554 14 C N -0.510 118.562 119.300 -0.381 0.000 2.683 14 C HA 0.294 4.753 4.460 -0.002 0.000 0.491 14 C C 2.548 177.172 174.990 -0.610 0.000 1.342 14 C CA 0.027 58.720 59.018 -0.541 0.000 2.476 14 C CB -0.017 27.163 27.740 -0.934 0.000 3.150 14 C HN 0.427 nan 8.230 nan 0.000 0.551 15 A N 2.366 124.706 122.820 -0.800 0.000 1.997 15 A HA -0.307 4.012 4.320 -0.002 0.000 0.221 15 A C 2.200 179.697 177.584 -0.144 0.000 1.172 15 A CA 2.316 54.131 52.037 -0.371 0.000 0.645 15 A CB -0.854 18.055 19.000 -0.151 0.000 0.813 15 A HN 0.867 nan 8.150 nan 0.000 0.454 16 Q N -1.616 118.098 119.800 -0.143 0.000 2.234 16 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 16 Q C 1.644 177.593 176.000 -0.084 0.000 0.980 16 Q CA 1.813 57.566 55.803 -0.083 0.000 0.869 16 Q CB -0.525 28.169 28.738 -0.072 0.000 0.912 16 Q HN 0.628 nan 8.270 nan 0.000 0.436 17 C N -0.571 118.652 119.300 -0.130 0.000 3.580 17 C HA 0.373 4.832 4.460 -0.002 0.000 0.337 17 C C 0.275 175.058 174.990 -0.345 0.000 1.412 17 C CA -0.567 58.318 59.018 -0.221 0.000 1.797 17 C CB -0.203 27.360 27.740 -0.294 0.000 2.470 17 C HN 0.466 nan 8.230 nan 0.000 0.691 18 H N 0.723 119.781 119.070 -0.020 0.000 2.821 18 H HA 0.523 5.078 4.556 -0.003 0.000 0.373 18 H C -0.414 175.044 175.328 0.218 0.000 1.165 18 H CA 0.346 56.447 56.048 0.089 0.000 1.154 18 H CB 2.132 31.983 29.762 0.149 0.000 1.765 18 H HN 0.253 nan 8.280 nan 0.000 0.549 19 T N -1.597 113.172 114.554 0.359 0.000 2.907 19 T HA 0.410 4.759 4.350 -0.002 0.000 0.292 19 T C 0.915 175.749 174.700 0.223 0.000 1.043 19 T CA -0.611 61.655 62.100 0.276 0.000 1.003 19 T CB 1.475 70.434 68.868 0.151 0.000 1.084 19 T HN 0.364 nan 8.240 nan 0.000 0.483 20 V N -1.942 118.039 119.914 0.113 0.000 3.612 20 V HA 0.296 4.414 4.120 -0.002 0.000 0.268 20 V C 0.832 176.981 176.094 0.092 0.000 1.365 20 V CA -0.099 62.212 62.300 0.018 0.000 1.044 20 V CB -0.480 31.215 31.823 -0.215 0.000 0.820 20 V HN 0.991 nan 8.190 nan 0.000 0.444 21 E N 2.168 122.417 120.200 0.081 0.000 2.418 21 E HA 0.049 4.398 4.350 -0.002 0.000 0.261 21 E C -0.297 176.328 176.600 0.041 0.000 1.070 21 E CA -0.480 55.971 56.400 0.085 0.000 0.931 21 E CB 1.097 30.813 29.700 0.027 0.000 0.954 21 E HN 0.514 nan 8.360 nan 0.000 0.439 22 K N 0.522 120.848 120.400 -0.123 0.000 2.416 22 K HA 0.164 4.483 4.320 -0.002 0.000 0.283 22 K C 0.787 177.235 176.600 -0.253 0.000 1.037 22 K CA 1.048 56.977 56.287 -0.597 0.000 0.995 22 K CB -0.094 31.947 32.500 -0.767 0.000 0.938 22 K HN 0.796 nan 8.250 nan 0.000 0.475 23 G N 2.565 111.242 108.800 -0.204 0.000 2.176 23 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.253 23 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.253 23 G C 0.448 175.291 174.900 -0.095 0.000 0.979 23 G CA -0.143 44.882 45.100 -0.124 0.000 0.641 23 G HN 0.971 nan 8.290 nan 0.000 0.530 24 G N -0.076 108.682 108.800 -0.070 0.000 2.562 24 G HA2 0.377 4.336 3.960 -0.002 0.000 0.233 24 G HA3 0.377 4.336 3.960 -0.002 0.000 0.233 24 G C 0.249 175.093 174.900 -0.093 0.000 1.266 24 G CA 0.660 45.738 45.100 -0.037 0.000 0.852 24 G HN 0.644 nan 8.290 nan 0.000 0.581 25 K N -0.009 120.353 120.400 -0.062 0.000 2.098 25 K HA 0.212 4.531 4.320 -0.002 0.000 0.257 25 K C -0.235 176.342 176.600 -0.038 0.000 0.999 25 K CA -0.766 55.463 56.287 -0.096 0.000 0.924 25 K CB 0.390 32.873 32.500 -0.028 0.000 1.028 25 K HN 0.563 nan 8.250 nan 0.000 0.466 26 H N 2.424 121.539 119.070 0.075 0.000 2.511 26 H HA 0.256 4.811 4.556 -0.003 0.000 0.346 26 H C -0.086 175.290 175.328 0.081 0.000 1.128 26 H CA 0.019 56.130 56.048 0.105 0.000 1.342 26 H CB 1.435 31.331 29.762 0.224 0.000 1.470 26 H HN 0.569 nan 8.280 nan 0.000 0.546 27 K N 0.257 120.774 120.400 0.196 0.000 2.015 27 K HA 0.221 4.540 4.320 -0.002 0.000 0.300 27 K C 1.475 178.142 176.600 0.112 0.000 0.949 27 K CA -0.481 55.865 56.287 0.098 0.000 0.836 27 K CB 0.116 32.632 32.500 0.026 0.000 3.402 27 K HN 0.255 nan 8.250 nan 0.000 1.179 28 T N 0.726 115.298 114.554 0.030 0.000 2.788 28 T HA -0.034 4.314 4.350 -0.002 0.000 0.268 28 T C 0.879 175.625 174.700 0.078 0.000 1.044 28 T CA 1.332 63.467 62.100 0.058 0.000 1.139 28 T CB -0.232 68.636 68.868 0.002 0.000 0.867 28 T HN 0.551 nan 8.240 nan 0.000 0.454 29 G N 1.810 110.487 108.800 -0.204 0.000 2.537 29 G HA2 0.583 4.542 3.960 -0.002 0.000 0.323 29 G HA3 0.583 4.542 3.960 -0.002 0.000 0.323 29 G C -2.900 171.596 174.900 -0.674 0.000 1.207 29 G CA -1.672 43.102 45.100 -0.544 0.000 0.976 29 G HN -0.017 nan 8.290 nan 0.000 0.487 30 P HA 0.031 nan 4.420 nan 0.000 0.272 30 P C -0.421 176.917 177.300 0.063 0.000 1.230 30 P CA -0.540 62.042 63.100 -0.863 0.000 0.788 30 P CB 1.022 32.047 31.700 -1.125 0.000 0.949 31 N N 2.037 120.955 118.700 0.363 0.000 2.513 31 N HA 0.024 4.763 4.740 -0.002 0.000 0.268 31 N C 0.669 176.308 175.510 0.216 0.000 1.180 31 N CA -0.084 53.124 53.050 0.264 0.000 0.948 31 N CB 0.354 38.927 38.487 0.142 0.000 1.083 31 N HN 0.343 nan 8.380 nan 0.000 0.455 32 L N 2.131 123.456 121.223 0.170 0.000 2.592 32 L HA 0.062 4.401 4.340 -0.002 0.000 0.227 32 L C 1.261 178.188 176.870 0.093 0.000 1.127 32 L CA -0.165 54.725 54.840 0.084 0.000 0.884 32 L CB -0.643 41.405 42.059 -0.018 0.000 1.065 32 L HN 0.576 nan 8.230 nan 0.000 0.457 33 H N 1.533 120.635 119.070 0.055 0.000 2.964 33 H HA 0.046 4.600 4.556 -0.002 0.000 0.328 33 H C 1.006 176.378 175.328 0.074 0.000 1.030 33 H CA 1.305 57.380 56.048 0.044 0.000 1.445 33 H CB 0.937 30.716 29.762 0.027 0.000 1.449 33 H HN 0.342 nan 8.280 nan 0.000 0.581 34 G N 4.604 113.242 108.800 -0.270 0.000 2.137 34 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.237 34 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.237 34 G C 1.057 176.011 174.900 0.090 0.000 1.002 34 G CA 0.430 45.514 45.100 -0.027 0.000 0.702 34 G HN 0.611 nan 8.290 nan 0.000 0.515 35 L N -0.253 121.032 121.223 0.105 0.000 1.989 35 L HA 0.345 4.684 4.340 -0.002 0.000 0.211 35 L C 1.594 178.581 176.870 0.194 0.000 1.071 35 L CA 1.505 56.427 54.840 0.136 0.000 0.749 35 L CB -0.472 41.607 42.059 0.034 0.000 0.890 35 L HN 0.208 nan 8.230 nan 0.000 0.431 36 F N 0.664 120.623 119.950 0.015 0.000 2.563 36 F HA 0.393 4.919 4.527 -0.003 0.000 0.363 36 F C 1.708 177.539 175.800 0.053 0.000 1.123 36 F CA 0.264 58.295 58.000 0.051 0.000 1.307 36 F CB -0.267 38.733 39.000 0.001 0.000 1.115 36 F HN 0.262 nan 8.300 nan 0.000 0.592 37 G N 1.787 110.700 108.800 0.188 0.000 2.166 37 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 37 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 37 G C 0.236 175.179 174.900 0.072 0.000 0.986 37 G CA 0.302 45.469 45.100 0.112 0.000 0.683 37 G HN 0.759 nan 8.290 nan 0.000 0.527 38 R N -0.078 120.469 120.500 0.079 0.000 2.807 38 R HA 0.577 4.916 4.340 -0.002 0.000 0.276 38 R C 0.213 176.497 176.300 -0.027 0.000 0.979 38 R CA -0.959 55.171 56.100 0.051 0.000 0.928 38 R CB 0.984 31.346 30.300 0.104 0.000 1.191 38 R HN 0.150 nan 8.270 nan 0.000 0.471 39 K N 1.033 121.381 120.400 -0.086 0.000 2.219 39 K HA 0.096 4.415 4.320 -0.002 0.000 0.258 39 K C 0.019 176.467 176.600 -0.253 0.000 1.008 39 K CA -0.040 56.115 56.287 -0.219 0.000 0.928 39 K CB 0.718 33.117 32.500 -0.169 0.000 0.983 39 K HN 0.727 nan 8.250 nan 0.000 0.484 40 T N -1.743 112.527 114.554 -0.473 0.000 2.855 40 T HA 0.124 4.473 4.350 -0.002 0.000 0.322 40 T C 1.049 175.561 174.700 -0.314 0.000 1.088 40 T CA -0.015 61.872 62.100 -0.355 0.000 1.104 40 T CB 0.423 69.022 68.868 -0.449 0.000 0.996 40 T HN 0.828 nan 8.240 nan 0.000 0.549 41 G N 1.798 110.276 108.800 -0.536 0.000 2.356 41 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.296 41 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.296 41 G C 0.495 175.077 174.900 -0.529 0.000 1.022 41 G CA 0.377 44.656 45.100 -1.368 0.000 0.961 41 G HN 0.762 nan 8.290 nan 0.000 0.510 42 Q N -1.290 118.452 119.800 -0.096 0.000 2.189 42 Q HA 0.430 4.769 4.340 -0.002 0.000 0.223 42 Q C 1.289 177.448 176.000 0.265 0.000 0.828 42 Q CA 0.523 56.393 55.803 0.111 0.000 0.967 42 Q CB 0.792 29.565 28.738 0.058 0.000 1.139 42 Q HN 0.999 nan 8.270 nan 0.000 0.497 43 A N 3.338 126.412 122.820 0.424 0.000 2.515 43 A HA 0.320 4.639 4.320 -0.002 0.000 0.263 43 A C -2.111 175.702 177.584 0.383 0.000 1.096 43 A CA -0.717 51.556 52.037 0.393 0.000 0.769 43 A CB -0.326 18.913 19.000 0.399 0.000 1.040 43 A HN -0.048 nan 8.150 nan 0.000 0.505 44 P HA 0.271 nan 4.420 nan 0.000 0.266 44 P C 1.161 178.686 177.300 0.375 0.000 1.195 44 P CA 1.545 64.806 63.100 0.269 0.000 0.768 44 P CB 0.679 32.493 31.700 0.190 0.000 0.838 45 G N 1.013 109.978 108.800 0.274 0.000 2.179 45 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 45 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 45 G C -0.131 174.857 174.900 0.146 0.000 0.977 45 G CA -0.253 45.015 45.100 0.280 0.000 0.641 45 G HN 0.528 nan 8.290 nan 0.000 0.533 46 F N 1.927 121.756 119.950 -0.202 0.000 2.469 46 F HA 0.670 5.195 4.527 -0.003 0.000 0.332 46 F C 0.248 175.853 175.800 -0.325 0.000 1.103 46 F CA -0.451 57.230 58.000 -0.530 0.000 0.979 46 F CB 2.011 40.408 39.000 -1.005 0.000 1.137 46 F HN -0.061 nan 8.300 nan 0.000 0.463 47 T N 6.007 119.977 114.554 -0.973 0.000 2.762 47 T HA 0.292 4.641 4.350 -0.002 0.000 0.303 47 T C -0.704 173.694 174.700 -0.503 0.000 0.977 47 T CA 0.014 61.810 62.100 -0.508 0.000 0.961 47 T CB -0.289 68.357 68.868 -0.369 0.000 0.944 47 T HN 0.351 nan 8.240 nan 0.000 0.481 48 Y N 1.712 122.031 120.300 0.032 0.000 2.334 48 Y HA 0.378 4.926 4.550 -0.002 0.000 0.325 48 Y C 1.814 177.759 175.900 0.076 0.000 1.308 48 Y CA -0.883 57.334 58.100 0.195 0.000 1.389 48 Y CB 0.496 39.095 38.460 0.232 0.000 1.328 48 Y HN 0.546 nan 8.280 nan 0.000 0.532 49 T N -2.402 112.327 114.554 0.291 0.000 2.813 49 T HA 0.031 4.380 4.350 -0.002 0.000 0.297 49 T C 0.560 175.339 174.700 0.131 0.000 1.036 49 T CA -0.622 61.567 62.100 0.149 0.000 1.044 49 T CB 0.616 69.562 68.868 0.130 0.000 0.993 49 T HN 0.527 nan 8.240 nan 0.000 0.535 50 D N 0.795 121.237 120.400 0.069 0.000 2.178 50 D HA -0.054 4.585 4.640 -0.002 0.000 0.201 50 D C 2.296 178.613 176.300 0.029 0.000 0.980 50 D CA 1.511 55.536 54.000 0.043 0.000 0.842 50 D CB -0.643 40.168 40.800 0.019 0.000 0.948 50 D HN 0.730 nan 8.370 nan 0.000 0.472 51 A N 0.758 123.602 122.820 0.039 0.000 1.858 51 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 51 A C 2.036 179.629 177.584 0.014 0.000 1.190 51 A CA 1.787 53.837 52.037 0.021 0.000 0.617 51 A CB -0.929 18.095 19.000 0.040 0.000 0.827 51 A HN 0.302 nan 8.150 nan 0.000 0.443 52 N N -0.919 117.825 118.700 0.073 0.000 2.244 52 N HA -0.154 4.585 4.740 -0.002 0.000 0.183 52 N C 1.838 177.286 175.510 -0.103 0.000 1.016 52 N CA 1.218 54.297 53.050 0.048 0.000 0.866 52 N CB -0.135 38.486 38.487 0.223 0.000 0.980 52 N HN 0.529 nan 8.380 nan 0.000 0.430 53 K N 0.097 120.470 120.400 -0.044 0.000 2.211 53 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 53 K C 0.364 176.900 176.600 -0.106 0.000 1.050 53 K CA 1.016 57.246 56.287 -0.096 0.000 0.945 53 K CB 0.238 32.755 32.500 0.027 0.000 0.732 53 K HN 0.238 nan 8.250 nan 0.000 0.451 54 N N 0.439 119.088 118.700 -0.085 0.000 2.187 54 N HA -0.031 4.708 4.740 -0.002 0.000 0.212 54 N C 0.760 176.191 175.510 -0.132 0.000 1.152 54 N CA 0.125 53.118 53.050 -0.096 0.000 0.872 54 N CB 0.763 39.212 38.487 -0.063 0.000 1.025 54 N HN 0.055 nan 8.380 nan 0.000 0.514 55 K N 1.432 121.732 120.400 -0.168 0.000 2.113 55 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 55 K C 1.340 177.791 176.600 -0.249 0.000 1.047 55 K CA 1.835 57.985 56.287 -0.227 0.000 0.928 55 K CB -0.569 31.758 32.500 -0.289 0.000 0.716 55 K HN 0.242 nan 8.250 nan 0.000 0.446 56 G N -0.329 108.324 108.800 -0.245 0.000 2.284 56 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.261 56 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.261 56 G C 0.366 175.110 174.900 -0.261 0.000 0.997 56 G CA 0.604 45.572 45.100 -0.220 0.000 0.621 56 G HN 0.576 nan 8.290 nan 0.000 0.534 57 I N -0.318 120.041 120.570 -0.351 0.000 3.079 57 I HA 0.713 4.881 4.170 -0.002 0.000 0.295 57 I C 0.404 176.239 176.117 -0.471 0.000 1.094 57 I CA -0.503 60.583 61.300 -0.357 0.000 1.295 57 I CB 0.462 38.261 38.000 -0.334 0.000 1.443 57 I HN -0.010 nan 8.210 nan 0.000 0.607 58 T N 3.094 117.437 114.554 -0.352 0.000 2.767 58 T HA 0.319 4.668 4.350 -0.002 0.000 0.284 58 T C -0.859 173.667 174.700 -0.289 0.000 0.973 58 T CA 0.018 61.938 62.100 -0.300 0.000 0.996 58 T CB 0.209 68.997 68.868 -0.133 0.000 0.927 58 T HN 0.492 nan 8.240 nan 0.000 0.456 59 W N 4.487 125.695 121.300 -0.154 0.000 2.368 59 W HA 0.369 5.029 4.660 0.000 0.000 0.316 59 W C 0.926 177.232 176.519 -0.355 0.000 1.375 59 W CA -0.534 56.647 57.345 -0.274 0.000 1.261 59 W CB 0.427 29.679 29.460 -0.347 0.000 1.298 59 W HN 0.607 nan 8.180 nan 0.000 0.539 60 K N 0.460 120.832 120.400 -0.048 0.000 2.556 60 K HA 0.326 4.645 4.320 -0.002 0.000 0.289 60 K C 0.143 176.703 176.600 -0.066 0.000 1.040 60 K CA -0.964 55.259 56.287 -0.107 0.000 0.894 60 K CB 1.166 33.686 32.500 0.033 0.000 1.547 60 K HN 0.159 nan 8.250 nan 0.000 0.417 61 E N 1.199 121.437 120.200 0.063 0.000 2.086 61 E HA -0.272 4.077 4.350 -0.002 0.000 0.200 61 E C 1.608 178.230 176.600 0.036 0.000 1.012 61 E CA 2.497 58.945 56.400 0.080 0.000 0.812 61 E CB -0.068 29.703 29.700 0.118 0.000 0.743 61 E HN 0.622 nan 8.360 nan 0.000 0.453 62 E N 0.233 120.453 120.200 0.033 0.000 2.051 62 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 62 E C 2.249 178.850 176.600 0.001 0.000 0.991 62 E CA 1.923 58.334 56.400 0.018 0.000 0.799 62 E CB -1.166 28.548 29.700 0.022 0.000 0.748 62 E HN 0.487 nan 8.360 nan 0.000 0.449 63 T N 0.423 114.991 114.554 0.023 0.000 2.777 63 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 63 T C 2.351 177.089 174.700 0.064 0.000 1.040 63 T CA 0.970 63.085 62.100 0.025 0.000 1.141 63 T CB -0.628 68.289 68.868 0.082 0.000 0.868 63 T HN 0.052 nan 8.240 nan 0.000 0.444 64 L N -0.234 121.060 121.223 0.118 0.000 2.046 64 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 64 L C 3.081 179.946 176.870 -0.009 0.000 1.077 64 L CA 1.057 55.911 54.840 0.023 0.000 0.747 64 L CB -0.591 41.385 42.059 -0.139 0.000 0.896 64 L HN 0.205 nan 8.230 nan 0.000 0.432 65 M N -0.586 119.001 119.600 -0.022 0.000 2.108 65 M HA -0.256 4.223 4.480 -0.002 0.000 0.261 65 M C 2.205 178.465 176.300 -0.066 0.000 1.066 65 M CA 1.738 57.020 55.300 -0.030 0.000 1.107 65 M CB -0.910 31.682 32.600 -0.013 0.000 1.356 65 M HN 0.325 nan 8.290 nan 0.000 0.406 66 E N -0.835 119.289 120.200 -0.127 0.000 2.076 66 E HA -0.212 4.137 4.350 -0.002 0.000 0.190 66 E C 2.049 178.498 176.600 -0.251 0.000 0.979 66 E CA 0.799 57.083 56.400 -0.193 0.000 0.807 66 E CB -0.169 29.375 29.700 -0.259 0.000 0.761 66 E HN 0.443 nan 8.360 nan 0.000 0.454 67 Y N 1.265 121.264 120.300 -0.502 0.000 2.114 67 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 67 Y C 1.833 177.683 175.900 -0.084 0.000 1.143 67 Y CA 1.699 59.639 58.100 -0.267 0.000 1.135 67 Y CB -0.307 38.134 38.460 -0.032 0.000 0.980 67 Y HN 0.017 nan 8.280 nan 0.000 0.499 68 L N 0.557 121.685 121.223 -0.159 0.000 2.450 68 L HA -0.164 4.175 4.340 -0.002 0.000 0.224 68 L C 2.424 179.181 176.870 -0.188 0.000 1.149 68 L CA 1.507 56.207 54.840 -0.233 0.000 0.816 68 L CB -0.491 41.520 42.059 -0.080 0.000 0.932 68 L HN 0.401 nan 8.230 nan 0.000 0.449 69 E N 0.288 120.403 120.200 -0.142 0.000 2.112 69 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 69 E C 0.499 177.040 176.600 -0.098 0.000 0.979 69 E CA 0.519 56.864 56.400 -0.092 0.000 0.814 69 E CB 0.464 30.129 29.700 -0.057 0.000 0.762 69 E HN 0.245 nan 8.360 nan 0.000 0.460 70 N N -0.732 117.895 118.700 -0.122 0.000 2.969 70 N HA 0.113 4.852 4.740 -0.002 0.000 0.230 70 N C -2.575 172.873 175.510 -0.104 0.000 1.397 70 N CA -1.102 51.895 53.050 -0.089 0.000 0.762 70 N CB 1.389 39.867 38.487 -0.015 0.000 1.495 70 N HN -0.163 nan 8.380 nan 0.000 0.583 71 P HA -0.113 nan 4.420 nan 0.000 0.215 71 P C 1.177 178.523 177.300 0.077 0.000 1.157 71 P CA 1.241 64.138 63.100 -0.339 0.000 0.868 71 P CB 0.493 31.898 31.700 -0.493 0.000 0.788 72 K N -0.001 120.427 120.400 0.046 0.000 2.147 72 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 72 K C 1.999 178.658 176.600 0.098 0.000 1.049 72 K CA 1.265 57.602 56.287 0.084 0.000 0.936 72 K CB -0.586 31.942 32.500 0.047 0.000 0.722 72 K HN 0.234 nan 8.250 nan 0.000 0.446 73 K N -0.209 120.249 120.400 0.097 0.000 2.062 73 K HA -0.144 4.174 4.320 -0.002 0.000 0.205 73 K C 2.148 178.852 176.600 0.173 0.000 1.051 73 K CA 0.854 57.205 56.287 0.107 0.000 0.941 73 K CB -0.156 32.398 32.500 0.090 0.000 0.719 73 K HN -0.014 nan 8.250 nan 0.000 0.440 74 Y N 0.928 121.289 120.300 0.101 0.000 2.200 74 Y HA 0.045 4.594 4.550 -0.002 0.000 0.290 74 Y C 0.526 176.522 175.900 0.159 0.000 1.137 74 Y CA 1.096 59.290 58.100 0.158 0.000 1.163 74 Y CB 0.418 39.055 38.460 0.296 0.000 0.988 74 Y HN -0.056 nan 8.280 nan 0.000 0.518 75 I N 1.944 122.648 120.570 0.224 0.000 2.750 75 I HA 0.261 4.430 4.170 -0.002 0.000 0.279 75 I C -2.598 173.582 176.117 0.105 0.000 1.206 75 I CA -2.042 59.322 61.300 0.107 0.000 1.101 75 I CB 0.971 39.105 38.000 0.222 0.000 1.431 75 I HN -0.110 nan 8.210 nan 0.000 0.551 76 P HA 0.030 nan 4.420 nan 0.000 0.262 76 P C 1.073 178.400 177.300 0.046 0.000 1.182 76 P CA 1.048 64.176 63.100 0.046 0.000 0.761 76 P CB 0.629 32.341 31.700 0.019 0.000 0.795 77 G N 1.336 110.168 108.800 0.053 0.000 2.213 77 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.236 77 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.236 77 G C 0.538 175.483 174.900 0.075 0.000 0.991 77 G CA 0.165 45.294 45.100 0.049 0.000 0.629 77 G HN 0.769 nan 8.290 nan 0.000 0.517 78 T N 1.472 116.094 114.554 0.113 0.000 2.926 78 T HA 0.484 4.833 4.350 -0.002 0.000 0.307 78 T C -0.115 174.663 174.700 0.130 0.000 1.059 78 T CA 0.398 62.593 62.100 0.159 0.000 1.122 78 T CB 0.380 69.395 68.868 0.246 0.000 0.972 78 T HN 0.172 nan 8.240 nan 0.000 0.545 79 K N 4.782 125.264 120.400 0.137 0.000 2.426 79 K HA 0.340 4.659 4.320 -0.002 0.000 0.254 79 K C 0.245 176.919 176.600 0.123 0.000 0.936 79 K CA -0.782 55.564 56.287 0.098 0.000 0.801 79 K CB 1.735 34.266 32.500 0.052 0.000 1.139 79 K HN 0.554 nan 8.250 nan 0.000 0.424 80 M N 1.705 121.364 119.600 0.099 0.000 2.388 80 M HA 0.147 4.626 4.480 -0.002 0.000 0.265 80 M C 0.761 177.110 176.300 0.081 0.000 1.088 80 M CA 0.922 56.278 55.300 0.094 0.000 1.134 80 M CB 0.161 32.802 32.600 0.068 0.000 1.384 80 M HN 0.643 nan 8.290 nan 0.000 0.447 81 I N -4.961 115.656 120.570 0.078 0.000 3.067 81 I HA 0.426 4.595 4.170 -0.002 0.000 0.312 81 I C -0.361 175.829 176.117 0.122 0.000 1.073 81 I CA -1.526 59.834 61.300 0.100 0.000 1.016 81 I CB 0.931 38.983 38.000 0.088 0.000 1.227 81 I HN -0.177 nan 8.210 nan 0.000 0.456 82 F N 3.221 123.181 119.950 0.017 0.000 2.537 82 F HA 0.151 4.675 4.527 -0.004 0.000 0.402 82 F C 0.721 176.527 175.800 0.009 0.000 1.005 82 F CA 0.766 58.770 58.000 0.006 0.000 1.203 82 F CB 0.511 39.511 39.000 -0.000 0.000 0.955 82 F HN 0.617 nan 8.300 nan 0.000 0.547 83 A N 4.357 126.733 122.820 -0.739 0.000 2.628 83 A HA 0.653 4.972 4.320 -0.002 0.000 0.267 83 A C 0.620 177.729 177.584 -0.793 0.000 1.159 83 A CA 0.380 52.057 52.037 -0.600 0.000 0.972 83 A CB -0.541 18.309 19.000 -0.249 0.000 1.211 83 A HN 1.881 nan 8.150 nan 0.000 0.576 84 G N -0.689 107.215 108.800 -1.494 0.000 2.371 84 G HA2 0.201 4.160 3.960 -0.002 0.000 0.663 84 G HA3 0.201 4.160 3.960 -0.002 0.000 0.663 84 G C -1.207 173.587 174.900 -0.177 0.000 1.311 84 G CA -0.574 44.079 45.100 -0.745 0.000 0.985 84 G HN 0.529 nan 8.290 nan 0.000 0.566 85 I N 1.031 121.626 120.570 0.041 0.000 2.439 85 I HA 0.338 4.507 4.170 -0.002 0.000 0.285 85 I C 1.244 177.365 176.117 0.007 0.000 1.021 85 I CA -0.748 60.592 61.300 0.066 0.000 1.091 85 I CB 1.937 40.014 38.000 0.128 0.000 1.242 85 I HN 0.795 nan 8.210 nan 0.000 0.439 86 K N 5.612 125.998 120.400 -0.024 0.000 2.031 86 K HA 0.047 4.366 4.320 -0.002 0.000 0.205 86 K C 0.455 177.049 176.600 -0.009 0.000 1.049 86 K CA 0.985 57.259 56.287 -0.021 0.000 0.939 86 K CB 0.251 32.734 32.500 -0.028 0.000 0.717 86 K HN 0.424 nan 8.250 nan 0.000 0.438 87 K N 1.948 122.340 120.400 -0.012 0.000 2.447 87 K HA -0.063 4.256 4.320 -0.002 0.000 0.281 87 K C 0.653 177.255 176.600 0.004 0.000 1.031 87 K CA 0.053 56.337 56.287 -0.005 0.000 1.019 87 K CB 1.057 33.552 32.500 -0.009 0.000 0.918 87 K HN 0.103 nan 8.250 nan 0.000 0.476 88 K N 2.063 122.466 120.400 0.006 0.000 2.057 88 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 88 K C 1.391 177.998 176.600 0.011 0.000 1.049 88 K CA 1.719 58.012 56.287 0.010 0.000 0.931 88 K CB 0.124 32.629 32.500 0.008 0.000 0.714 88 K HN 0.561 nan 8.250 nan 0.000 0.440 89 T N 0.853 115.412 114.554 0.009 0.000 2.684 89 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 89 T C 1.598 176.305 174.700 0.011 0.000 1.036 89 T CA 1.662 63.768 62.100 0.010 0.000 1.148 89 T CB -0.200 68.672 68.868 0.008 0.000 0.863 89 T HN 0.408 nan 8.240 nan 0.000 0.436 90 E N 0.732 120.936 120.200 0.007 0.000 2.038 90 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 90 E C 2.542 179.152 176.600 0.016 0.000 1.000 90 E CA 1.006 57.409 56.400 0.006 0.000 0.803 90 E CB 0.006 29.705 29.700 -0.003 0.000 0.750 90 E HN 0.351 nan 8.360 nan 0.000 0.448 91 R N 0.274 120.788 120.500 0.023 0.000 2.091 91 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 91 R C 2.335 178.653 176.300 0.031 0.000 1.136 91 R CA 1.662 57.782 56.100 0.034 0.000 0.959 91 R CB -0.152 30.171 30.300 0.037 0.000 0.856 91 R HN 0.280 nan 8.270 nan 0.000 0.437 92 E N 0.292 120.507 120.200 0.025 0.000 2.051 92 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 92 E C 1.574 178.193 176.600 0.032 0.000 0.991 92 E CA 1.403 57.818 56.400 0.025 0.000 0.799 92 E CB -0.033 29.678 29.700 0.019 0.000 0.748 92 E HN 0.307 nan 8.360 nan 0.000 0.449 93 D N 0.619 121.037 120.400 0.031 0.000 2.117 93 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 93 D C 1.960 178.299 176.300 0.065 0.000 0.987 93 D CA 0.584 54.608 54.000 0.039 0.000 0.829 93 D CB -0.285 40.529 40.800 0.023 0.000 0.961 93 D HN 0.049 nan 8.370 nan 0.000 0.460 94 L N 0.843 122.099 121.223 0.054 0.000 2.017 94 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 94 L C 2.116 179.051 176.870 0.108 0.000 1.073 94 L CA 1.376 56.264 54.840 0.080 0.000 0.745 94 L CB -0.487 41.597 42.059 0.042 0.000 0.894 94 L HN -0.002 nan 8.230 nan 0.000 0.432 95 I N -0.668 119.940 120.570 0.064 0.000 2.394 95 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 95 I C 2.524 178.662 176.117 0.034 0.000 1.136 95 I CA 0.956 62.281 61.300 0.042 0.000 1.425 95 I CB -0.576 37.440 38.000 0.028 0.000 1.079 95 I HN 0.369 nan 8.210 nan 0.000 0.425 96 A N 0.571 123.422 122.820 0.051 0.000 1.858 96 A HA -0.301 4.018 4.320 -0.002 0.000 0.216 96 A C 2.303 179.915 177.584 0.046 0.000 1.190 96 A CA 1.708 53.770 52.037 0.042 0.000 0.617 96 A CB -1.165 17.866 19.000 0.053 0.000 0.827 96 A HN 0.517 nan 8.150 nan 0.000 0.443 97 Y N 0.610 120.904 120.300 -0.010 0.000 2.207 97 Y HA -0.185 4.363 4.550 -0.003 0.000 0.287 97 Y C 1.883 177.774 175.900 -0.015 0.000 1.156 97 Y CA 1.832 59.925 58.100 -0.013 0.000 1.182 97 Y CB -0.300 38.150 38.460 -0.016 0.000 0.979 97 Y HN 0.216 nan 8.280 nan 0.000 0.521 98 L N 0.131 121.257 121.223 -0.161 0.000 2.093 98 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 98 L C 2.589 179.339 176.870 -0.199 0.000 1.085 98 L CA 1.648 56.353 54.840 -0.225 0.000 0.755 98 L CB -0.511 41.516 42.059 -0.052 0.000 0.904 98 L HN 0.146 nan 8.230 nan 0.000 0.435 99 K N 0.265 120.591 120.400 -0.124 0.000 2.148 99 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 99 K C 2.294 178.823 176.600 -0.119 0.000 1.050 99 K CA 1.050 57.282 56.287 -0.092 0.000 0.942 99 K CB 0.148 32.618 32.500 -0.050 0.000 0.724 99 K HN 0.063 nan 8.250 nan 0.000 0.446 100 K N 0.606 120.907 120.400 -0.165 0.000 2.020 100 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 100 K C 1.981 178.445 176.600 -0.227 0.000 1.038 100 K CA 1.247 57.438 56.287 -0.160 0.000 0.947 100 K CB -0.343 32.082 32.500 -0.125 0.000 0.744 100 K HN 0.097 nan 8.250 nan 0.000 0.442 101 A N 1.140 123.697 122.820 -0.438 0.000 1.908 101 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 101 A C 2.028 179.465 177.584 -0.244 0.000 1.181 101 A CA 2.635 54.408 52.037 -0.439 0.000 0.627 101 A CB -1.172 17.260 19.000 -0.947 0.000 0.818 101 A HN 0.674 nan 8.150 nan 0.000 0.445 102 T N -3.454 110.968 114.554 -0.220 0.000 3.219 102 T HA 0.124 4.473 4.350 -0.002 0.000 0.249 102 T C 0.530 175.176 174.700 -0.089 0.000 1.099 102 T CA 0.685 62.709 62.100 -0.125 0.000 0.988 102 T CB -0.463 68.344 68.868 -0.103 0.000 0.999 102 T HN 0.374 nan 8.240 nan 0.000 0.550 103 N N 1.106 119.750 118.700 -0.094 0.000 2.467 103 N HA 0.171 4.909 4.740 -0.002 0.000 0.278 103 N C -0.117 175.361 175.510 -0.052 0.000 1.306 103 N CA -0.488 52.523 53.050 -0.065 0.000 0.905 103 N CB 0.341 38.791 38.487 -0.062 0.000 1.236 103 N HN 0.497 nan 8.380 nan 0.000 0.509 104 E N 0.000 120.170 120.200 -0.050 0.000 2.725 104 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 104 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 104 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440