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 2pcb_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 D N 0.978 121.406 120.400 0.047 0.000 2.312 2 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 2 D C 1.551 177.908 176.300 0.095 0.000 1.086 2 D CA 0.117 54.150 54.000 0.055 0.000 0.948 2 D CB 2.018 42.844 40.800 0.044 0.000 1.162 2 D HN 0.727 nan 8.370 nan 0.000 0.446 3 V N -2.046 117.942 119.914 0.123 0.000 3.125 3 V HA -0.003 4.117 4.120 -0.000 0.000 0.249 3 V C 1.896 178.128 176.094 0.230 0.000 1.113 3 V CA 0.677 63.137 62.300 0.266 0.000 1.106 3 V CB -0.613 31.314 31.823 0.173 0.000 0.768 3 V HN 0.407 nan 8.190 nan 0.000 0.468 4 E N 1.995 122.262 120.200 0.112 0.000 2.007 4 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 4 E C 2.203 178.812 176.600 0.015 0.000 1.020 4 E CA 2.283 58.719 56.400 0.060 0.000 0.845 4 E CB -0.408 29.314 29.700 0.036 0.000 0.779 4 E HN 0.583 nan 8.360 nan 0.000 0.466 5 K N -0.992 119.418 120.400 0.017 0.000 2.211 5 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 5 K C 2.013 178.595 176.600 -0.030 0.000 1.050 5 K CA 0.836 57.120 56.287 -0.005 0.000 0.945 5 K CB -0.242 32.264 32.500 0.009 0.000 0.732 5 K HN 0.320 nan 8.250 nan 0.000 0.451 6 G N 1.592 110.393 108.800 0.002 0.000 2.443 6 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 6 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 6 G C 1.398 176.087 174.900 -0.353 0.000 1.131 6 G CA 0.381 45.476 45.100 -0.009 0.000 0.775 6 G HN 0.145 nan 8.290 nan 0.000 0.547 7 K N 0.856 120.923 120.400 -0.555 0.000 2.025 7 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 7 K C 2.370 178.707 176.600 -0.438 0.000 1.049 7 K CA 1.267 56.961 56.287 -0.988 0.000 0.933 7 K CB -0.280 31.998 32.500 -0.370 0.000 0.714 7 K HN 0.202 nan 8.250 nan 0.000 0.438 8 K N 0.631 120.905 120.400 -0.211 0.000 2.032 8 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 8 K C 2.233 178.786 176.600 -0.079 0.000 1.048 8 K CA 1.708 57.935 56.287 -0.100 0.000 0.927 8 K CB -0.195 32.270 32.500 -0.058 0.000 0.712 8 K HN 0.163 nan 8.250 nan 0.000 0.441 9 I N 0.087 120.605 120.570 -0.086 0.000 2.151 9 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 9 I C 2.202 178.285 176.117 -0.057 0.000 1.080 9 I CA 1.338 62.608 61.300 -0.050 0.000 1.339 9 I CB -0.255 37.733 38.000 -0.021 0.000 1.039 9 I HN 0.125 nan 8.210 nan 0.000 0.409 10 F N 0.862 120.681 119.950 -0.219 0.000 2.113 10 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 10 F C 2.367 178.091 175.800 -0.126 0.000 1.103 10 F CA 1.444 59.337 58.000 -0.178 0.000 1.248 10 F CB -0.410 38.463 39.000 -0.212 0.000 0.999 10 F HN -0.255 nan 8.300 nan 0.000 0.475 11 V N 0.198 120.205 119.914 0.156 0.000 2.287 11 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 11 V C 2.413 178.478 176.094 -0.048 0.000 1.053 11 V CA 2.269 64.626 62.300 0.094 0.000 1.027 11 V CB -0.668 31.195 31.823 0.067 0.000 0.646 11 V HN 0.350 nan 8.190 nan 0.000 0.447 12 Q N 0.422 120.188 119.800 -0.058 0.000 2.020 12 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 12 Q C 2.023 177.966 176.000 -0.095 0.000 0.982 12 Q CA 1.914 57.679 55.803 -0.063 0.000 0.838 12 Q CB -0.148 28.567 28.738 -0.038 0.000 0.899 12 Q HN 0.616 nan 8.270 nan 0.000 0.423 13 K N -2.046 118.264 120.400 -0.149 0.000 2.355 13 K HA 0.197 4.516 4.320 -0.000 0.000 0.198 13 K C 1.247 177.649 176.600 -0.329 0.000 1.039 13 K CA 0.561 56.764 56.287 -0.140 0.000 1.075 13 K CB 0.853 33.337 32.500 -0.026 0.000 0.870 13 K HN 0.331 nan 8.250 nan 0.000 0.540 14 C N -2.114 116.864 119.300 -0.538 0.000 3.505 14 C HA 0.358 4.818 4.460 -0.000 0.000 0.571 14 C C 2.421 176.961 174.990 -0.751 0.000 1.337 14 C CA -0.140 58.434 59.018 -0.740 0.000 2.562 14 C CB -0.221 26.929 27.740 -0.983 0.000 3.703 14 C HN 0.257 nan 8.230 nan 0.000 0.526 15 A N 2.405 124.725 122.820 -0.833 0.000 2.204 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 15 A C 2.163 179.659 177.584 -0.147 0.000 1.165 15 A CA 2.150 54.040 52.037 -0.245 0.000 0.671 15 A CB -0.439 18.618 19.000 0.095 0.000 0.792 15 A HN 0.808 nan 8.150 nan 0.000 0.473 16 Q N -1.377 118.291 119.800 -0.220 0.000 2.436 16 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 16 Q C 1.383 177.282 176.000 -0.168 0.000 0.965 16 Q CA 1.350 57.070 55.803 -0.138 0.000 0.910 16 Q CB -1.021 27.652 28.738 -0.109 0.000 0.980 16 Q HN 0.630 nan 8.270 nan 0.000 0.491 17 C N 0.224 119.343 119.300 -0.302 0.000 3.642 17 C HA 0.353 4.813 4.460 -0.000 0.000 0.305 17 C C -0.093 174.652 174.990 -0.409 0.000 1.492 17 C CA -0.358 58.420 59.018 -0.400 0.000 1.809 17 C CB -0.151 27.227 27.740 -0.602 0.000 2.639 17 C HN 0.416 nan 8.230 nan 0.000 0.672 18 H N -0.041 119.012 119.070 -0.029 0.000 3.046 18 H HA 0.382 4.938 4.556 -0.000 0.000 0.361 18 H C -0.413 175.041 175.328 0.210 0.000 1.235 18 H CA -0.099 55.982 56.048 0.055 0.000 1.146 18 H CB 1.298 31.098 29.762 0.063 0.000 1.859 18 H HN 0.165 nan 8.280 nan 0.000 0.548 19 T N -1.574 113.166 114.554 0.312 0.000 2.929 19 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 19 T C 1.112 175.919 174.700 0.179 0.000 1.014 19 T CA -0.308 61.920 62.100 0.214 0.000 1.051 19 T CB 1.303 70.251 68.868 0.132 0.000 1.028 19 T HN 0.371 nan 8.240 nan 0.000 0.485 20 V N -1.909 118.050 119.914 0.075 0.000 3.455 20 V HA 0.276 4.396 4.120 -0.000 0.000 0.250 20 V C 0.736 176.855 176.094 0.042 0.000 1.230 20 V CA -0.229 62.082 62.300 0.019 0.000 1.105 20 V CB -0.581 31.151 31.823 -0.153 0.000 0.850 20 V HN 0.926 nan 8.190 nan 0.000 0.461 21 E N 2.566 122.765 120.200 -0.000 0.000 2.354 21 E HA 0.151 4.500 4.350 -0.000 0.000 0.269 21 E C -0.087 176.457 176.600 -0.094 0.000 1.036 21 E CA -0.662 55.702 56.400 -0.060 0.000 0.876 21 E CB 1.254 30.908 29.700 -0.077 0.000 1.009 21 E HN 0.576 nan 8.360 nan 0.000 0.416 22 K N 1.335 121.538 120.400 -0.328 0.000 2.472 22 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 22 K C 0.642 177.148 176.600 -0.157 0.000 1.028 22 K CA 1.003 57.092 56.287 -0.331 0.000 1.045 22 K CB -0.347 31.725 32.500 -0.713 0.000 0.902 22 K HN 0.802 nan 8.250 nan 0.000 0.478 23 G N 2.559 111.312 108.800 -0.080 0.000 2.149 23 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 23 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 23 G C 0.161 175.031 174.900 -0.049 0.000 1.018 23 G CA -0.221 44.839 45.100 -0.066 0.000 0.728 23 G HN 0.946 nan 8.290 nan 0.000 0.508 24 G N 0.250 109.032 108.800 -0.030 0.000 2.319 24 G HA2 0.684 4.644 3.960 -0.000 0.000 0.308 24 G HA3 0.684 4.644 3.960 -0.000 0.000 0.308 24 G C 0.325 175.221 174.900 -0.006 0.000 1.117 24 G CA 0.038 45.142 45.100 0.006 0.000 0.903 24 G HN 0.936 nan 8.290 nan 0.000 0.436 25 K N 1.550 121.946 120.400 -0.008 0.000 2.336 25 K HA 0.137 4.457 4.320 -0.000 0.000 0.262 25 K C -0.458 176.177 176.600 0.059 0.000 0.992 25 K CA -0.120 56.146 56.287 -0.036 0.000 0.927 25 K CB 0.476 32.975 32.500 -0.002 0.000 0.956 25 K HN 0.627 nan 8.250 nan 0.000 0.495 26 H N 1.423 120.532 119.070 0.066 0.000 2.620 26 H HA 0.125 4.681 4.556 -0.000 0.000 0.313 26 H C 0.085 175.465 175.328 0.088 0.000 1.075 26 H CA -1.099 54.990 56.048 0.068 0.000 1.397 26 H CB 1.063 30.904 29.762 0.131 0.000 1.446 26 H HN 0.579 nan 8.280 nan 0.000 0.493 27 K N 1.731 122.247 120.400 0.192 0.000 3.283 27 K HA 0.170 4.490 4.320 -0.000 0.000 0.249 27 K C 1.178 177.863 176.600 0.142 0.000 1.008 27 K CA -0.419 55.943 56.287 0.126 0.000 1.687 27 K CB -0.700 31.839 32.500 0.065 0.000 2.788 27 K HN 0.338 nan 8.250 nan 0.000 0.849 28 T N 0.596 115.195 114.554 0.075 0.000 3.025 28 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 28 T C 0.873 175.660 174.700 0.145 0.000 1.126 28 T CA 1.134 63.299 62.100 0.108 0.000 1.105 28 T CB -0.433 68.454 68.868 0.032 0.000 0.884 28 T HN 0.624 nan 8.240 nan 0.000 0.522 29 G N 1.212 110.008 108.800 -0.008 0.000 2.519 29 G HA2 0.587 4.547 3.960 -0.000 0.000 0.307 29 G HA3 0.587 4.547 3.960 -0.000 0.000 0.307 29 G C -3.179 171.520 174.900 -0.336 0.000 1.266 29 G CA -1.825 43.166 45.100 -0.181 0.000 0.970 29 G HN -0.128 nan 8.290 nan 0.000 0.481 30 P HA 0.015 nan 4.420 nan 0.000 0.271 30 P C -0.127 177.047 177.300 -0.211 0.000 1.238 30 P CA -0.445 62.038 63.100 -1.028 0.000 0.794 30 P CB 0.589 31.683 31.700 -1.009 0.000 0.959 31 N N 0.909 119.737 118.700 0.213 0.000 2.525 31 N HA 0.037 4.777 4.740 -0.000 0.000 0.271 31 N C 0.010 175.539 175.510 0.032 0.000 1.194 31 N CA 0.335 53.508 53.050 0.204 0.000 0.964 31 N CB -0.137 38.499 38.487 0.250 0.000 1.126 31 N HN 0.282 nan 8.380 nan 0.000 0.452 32 L N 1.842 123.077 121.223 0.020 0.000 2.791 32 L HA 0.114 4.454 4.340 -0.000 0.000 0.239 32 L C 0.844 177.736 176.870 0.036 0.000 1.203 32 L CA -0.258 54.555 54.840 -0.045 0.000 1.002 32 L CB -0.642 41.362 42.059 -0.091 0.000 1.295 32 L HN 0.605 nan 8.230 nan 0.000 0.504 33 H N 0.412 119.484 119.070 0.004 0.000 2.562 33 H HA 0.187 4.743 4.556 -0.000 0.000 0.352 33 H C 0.815 176.166 175.328 0.038 0.000 1.125 33 H CA 1.037 57.095 56.048 0.016 0.000 1.379 33 H CB 1.545 31.314 29.762 0.012 0.000 1.464 33 H HN 0.313 nan 8.280 nan 0.000 0.563 34 G N 4.107 112.557 108.800 -0.583 0.000 2.160 34 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 34 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 34 G C 0.611 175.463 174.900 -0.080 0.000 1.022 34 G CA 0.467 45.376 45.100 -0.319 0.000 0.741 34 G HN 0.565 nan 8.290 nan 0.000 0.508 35 L N -0.154 121.049 121.223 -0.032 0.000 1.960 35 L HA 0.514 4.854 4.340 -0.000 0.000 0.209 35 L C 1.557 178.462 176.870 0.059 0.000 1.090 35 L CA 1.167 55.998 54.840 -0.014 0.000 0.759 35 L CB -0.568 41.438 42.059 -0.090 0.000 0.892 35 L HN 0.165 nan 8.230 nan 0.000 0.436 36 F N 1.661 121.608 119.950 -0.006 0.000 2.539 36 F HA 0.350 4.877 4.527 -0.000 0.000 0.393 36 F C 1.396 177.206 175.800 0.015 0.000 1.032 36 F CA 0.625 58.642 58.000 0.028 0.000 1.120 36 F CB -1.015 37.986 39.000 0.001 0.000 1.014 36 F HN 0.371 nan 8.300 nan 0.000 0.546 37 G N 2.349 111.243 108.800 0.158 0.000 2.325 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 37 G C -0.254 174.680 174.900 0.056 0.000 1.108 37 G CA -0.644 44.508 45.100 0.087 0.000 0.881 37 G HN 0.705 nan 8.290 nan 0.000 0.494 38 R N -1.117 119.425 120.500 0.069 0.000 2.739 38 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 38 R C 0.069 176.389 176.300 0.034 0.000 1.010 38 R CA -0.872 55.262 56.100 0.057 0.000 0.897 38 R CB 1.281 31.622 30.300 0.070 0.000 1.236 38 R HN 0.202 nan 8.270 nan 0.000 0.466 39 K N -0.279 120.111 120.400 -0.016 0.000 2.127 39 K HA 0.363 4.683 4.320 -0.000 0.000 0.240 39 K C -0.454 176.121 176.600 -0.041 0.000 1.024 39 K CA -0.440 55.776 56.287 -0.118 0.000 0.918 39 K CB 0.890 33.321 32.500 -0.116 0.000 1.108 39 K HN 0.713 nan 8.250 nan 0.000 0.485 40 T N -1.339 113.118 114.554 -0.162 0.000 2.913 40 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 40 T C 0.842 175.366 174.700 -0.292 0.000 1.029 40 T CA -0.070 61.998 62.100 -0.053 0.000 1.104 40 T CB 0.987 69.788 68.868 -0.111 0.000 0.964 40 T HN 0.801 nan 8.240 nan 0.000 0.532 41 G N 1.769 110.178 108.800 -0.651 0.000 2.305 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 41 G C 0.523 174.759 174.900 -1.106 0.000 1.036 41 G CA 0.664 44.472 45.100 -2.153 0.000 0.887 41 G HN 0.793 nan 8.290 nan 0.000 0.505 42 Q N -0.216 119.309 119.800 -0.460 0.000 2.163 42 Q HA 0.500 4.840 4.340 -0.000 0.000 0.198 42 Q C 2.089 178.161 176.000 0.119 0.000 0.954 42 Q CA 1.189 56.949 55.803 -0.072 0.000 0.851 42 Q CB -0.098 28.655 28.738 0.026 0.000 0.928 42 Q HN 1.184 nan 8.270 nan 0.000 0.459 43 A N 3.168 126.161 122.820 0.288 0.000 2.526 43 A HA 0.167 4.487 4.320 -0.000 0.000 0.267 43 A C -2.095 175.711 177.584 0.370 0.000 1.095 43 A CA -0.878 51.343 52.037 0.307 0.000 0.775 43 A CB -0.544 18.561 19.000 0.174 0.000 1.036 43 A HN 0.176 nan 8.150 nan 0.000 0.510 44 P HA 0.270 nan 4.420 nan 0.000 0.269 44 P C 0.786 178.294 177.300 0.347 0.000 1.252 44 P CA 1.156 64.413 63.100 0.262 0.000 0.780 44 P CB 0.686 32.489 31.700 0.172 0.000 0.829 45 G N 2.627 111.645 108.800 0.363 0.000 2.260 45 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.179 45 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.179 45 G C -0.503 174.671 174.900 0.457 0.000 1.002 45 G CA -0.600 44.720 45.100 0.366 0.000 0.677 45 G HN 0.488 nan 8.290 nan 0.000 0.486 46 F N 1.988 122.069 119.950 0.219 0.000 2.422 46 F HA 0.699 5.226 4.527 -0.000 0.000 0.333 46 F C 0.887 176.682 175.800 -0.009 0.000 1.095 46 F CA -0.090 57.880 58.000 -0.050 0.000 1.038 46 F CB 2.272 40.938 39.000 -0.557 0.000 1.156 46 F HN -0.091 nan 8.300 nan 0.000 0.483 47 T N 6.439 120.534 114.554 -0.766 0.000 4.098 47 T HA 0.167 4.517 4.350 -0.000 0.000 0.291 47 T C -0.008 174.290 174.700 -0.670 0.000 1.440 47 T CA 0.031 61.800 62.100 -0.552 0.000 1.164 47 T CB -1.467 67.177 68.868 -0.374 0.000 1.313 47 T HN 0.419 nan 8.240 nan 0.000 0.951 48 Y N 2.140 122.280 120.300 -0.268 0.000 2.452 48 Y HA 0.140 4.690 4.550 -0.000 0.000 0.355 48 Y C 1.696 177.583 175.900 -0.022 0.000 1.266 48 Y CA 0.429 58.538 58.100 0.015 0.000 1.514 48 Y CB 0.424 38.974 38.460 0.149 0.000 1.363 48 Y HN 0.385 nan 8.280 nan 0.000 0.677 49 T N -2.248 112.471 114.554 0.275 0.000 2.807 49 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 49 T C 0.234 175.025 174.700 0.152 0.000 0.993 49 T CA -0.577 61.616 62.100 0.154 0.000 0.970 49 T CB 1.235 70.181 68.868 0.129 0.000 0.950 49 T HN 0.581 nan 8.240 nan 0.000 0.441 50 D N 3.366 123.821 120.400 0.093 0.000 2.347 50 D HA -0.329 4.311 4.640 -0.000 0.000 0.189 50 D C 2.294 178.629 176.300 0.058 0.000 1.020 50 D CA 2.037 56.073 54.000 0.060 0.000 0.875 50 D CB -0.717 40.106 40.800 0.038 0.000 0.928 50 D HN 0.766 nan 8.370 nan 0.000 0.454 51 A N 0.146 123.010 122.820 0.073 0.000 1.940 51 A HA -0.385 3.935 4.320 -0.000 0.000 0.221 51 A C 2.039 179.678 177.584 0.093 0.000 1.190 51 A CA 2.482 54.565 52.037 0.077 0.000 0.647 51 A CB -1.164 17.889 19.000 0.088 0.000 0.821 51 A HN 0.354 nan 8.150 nan 0.000 0.457 52 N N -1.109 117.675 118.700 0.141 0.000 2.081 52 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 52 N C 1.700 177.223 175.510 0.021 0.000 1.053 52 N CA 1.575 54.727 53.050 0.170 0.000 0.846 52 N CB -0.137 38.591 38.487 0.402 0.000 1.032 52 N HN 0.445 nan 8.380 nan 0.000 0.431 53 K N 0.567 120.926 120.400 -0.068 0.000 2.089 53 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 53 K C 1.402 177.938 176.600 -0.106 0.000 1.048 53 K CA 1.638 57.821 56.287 -0.174 0.000 0.926 53 K CB -0.256 32.171 32.500 -0.122 0.000 0.714 53 K HN 0.364 nan 8.250 nan 0.000 0.448 54 N N 0.510 119.179 118.700 -0.052 0.000 2.459 54 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 54 N C 1.490 176.963 175.510 -0.060 0.000 1.046 54 N CA 0.076 53.097 53.050 -0.048 0.000 0.904 54 N CB 0.068 38.541 38.487 -0.023 0.000 0.964 54 N HN 0.044 nan 8.380 nan 0.000 0.444 55 K N 1.921 122.289 120.400 -0.053 0.000 2.218 55 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 55 K C 0.715 177.225 176.600 -0.149 0.000 1.046 55 K CA 0.691 56.928 56.287 -0.085 0.000 0.933 55 K CB -0.815 31.653 32.500 -0.054 0.000 0.728 55 K HN 0.268 nan 8.250 nan 0.000 0.454 56 G N 1.988 110.695 108.800 -0.155 0.000 2.372 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.290 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.290 56 G C -0.044 174.716 174.900 -0.233 0.000 0.965 56 G CA 0.817 45.813 45.100 -0.173 0.000 1.263 56 G HN 0.518 nan 8.290 nan 0.000 0.498 57 I N -3.154 117.201 120.570 -0.359 0.000 2.994 57 I HA 0.834 5.004 4.170 -0.000 0.000 0.306 57 I C -0.014 175.746 176.117 -0.596 0.000 1.195 57 I CA -1.460 59.577 61.300 -0.438 0.000 1.001 57 I CB 1.498 39.252 38.000 -0.410 0.000 1.244 57 I HN 0.021 nan 8.210 nan 0.000 0.437 58 T N 3.208 117.510 114.554 -0.421 0.000 2.907 58 T HA 0.232 4.582 4.350 -0.000 0.000 0.298 58 T C -1.004 173.478 174.700 -0.363 0.000 1.017 58 T CA 0.572 62.501 62.100 -0.284 0.000 1.118 58 T CB 0.126 68.914 68.868 -0.134 0.000 0.948 58 T HN 0.528 nan 8.240 nan 0.000 0.531 59 W N 4.267 125.484 121.300 -0.138 0.000 2.316 59 W HA 0.397 5.057 4.660 0.000 0.000 0.339 59 W C 0.623 176.964 176.519 -0.296 0.000 1.002 59 W CA -0.713 56.486 57.345 -0.243 0.000 1.465 59 W CB 0.431 29.734 29.460 -0.262 0.000 1.300 59 W HN 0.319 nan 8.180 nan 0.000 0.378 60 K N 1.981 122.446 120.400 0.109 0.000 2.385 60 K HA 0.192 4.512 4.320 -0.000 0.000 0.248 60 K C 0.827 177.466 176.600 0.064 0.000 0.955 60 K CA -0.596 55.722 56.287 0.051 0.000 0.816 60 K CB 1.818 34.362 32.500 0.074 0.000 1.250 60 K HN 0.202 nan 8.250 nan 0.000 0.434 61 E N 1.398 121.704 120.200 0.176 0.000 2.223 61 E HA -0.325 4.025 4.350 -0.000 0.000 0.249 61 E C 1.195 177.880 176.600 0.141 0.000 1.008 61 E CA 2.420 58.956 56.400 0.226 0.000 0.975 61 E CB -0.195 29.635 29.700 0.216 0.000 0.901 61 E HN 0.626 nan 8.360 nan 0.000 0.537 62 E N -0.510 119.766 120.200 0.125 0.000 2.049 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 62 E C 2.080 178.751 176.600 0.118 0.000 1.007 62 E CA 2.085 58.551 56.400 0.109 0.000 0.809 62 E CB -0.643 29.113 29.700 0.094 0.000 0.749 62 E HN 0.437 nan 8.360 nan 0.000 0.450 63 T N 1.076 115.703 114.554 0.121 0.000 2.653 63 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 63 T C 1.935 176.746 174.700 0.185 0.000 1.037 63 T CA 1.842 64.029 62.100 0.145 0.000 1.159 63 T CB -0.544 68.376 68.868 0.087 0.000 0.859 63 T HN 0.102 nan 8.240 nan 0.000 0.449 64 L N -0.005 121.334 121.223 0.193 0.000 1.948 64 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 64 L C 2.927 179.861 176.870 0.107 0.000 1.074 64 L CA 1.234 56.154 54.840 0.132 0.000 0.753 64 L CB -0.703 41.349 42.059 -0.013 0.000 0.888 64 L HN 0.182 nan 8.230 nan 0.000 0.432 65 M N -0.225 119.434 119.600 0.097 0.000 2.208 65 M HA -0.336 4.144 4.480 -0.000 0.000 0.248 65 M C 2.041 178.391 176.300 0.084 0.000 1.097 65 M CA 1.902 57.255 55.300 0.088 0.000 1.057 65 M CB -1.100 31.555 32.600 0.091 0.000 1.357 65 M HN 0.397 nan 8.290 nan 0.000 0.398 66 E N -0.814 119.440 120.200 0.091 0.000 2.024 66 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 66 E C 2.023 178.662 176.600 0.066 0.000 0.974 66 E CA 0.586 57.055 56.400 0.115 0.000 0.810 66 E CB -0.339 29.503 29.700 0.235 0.000 0.775 66 E HN 0.362 nan 8.360 nan 0.000 0.453 67 Y N 1.897 122.011 120.300 -0.310 0.000 2.062 67 Y HA -0.309 4.241 4.550 0.000 0.000 0.273 67 Y C 1.926 177.791 175.900 -0.059 0.000 1.206 67 Y CA 2.048 59.937 58.100 -0.352 0.000 1.125 67 Y CB -0.671 37.573 38.460 -0.359 0.000 0.951 67 Y HN 0.131 nan 8.280 nan 0.000 0.501 68 L N 0.040 121.202 121.223 -0.101 0.000 2.261 68 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 68 L C 2.611 179.468 176.870 -0.023 0.000 1.114 68 L CA 1.643 56.422 54.840 -0.102 0.000 0.777 68 L CB -0.635 41.409 42.059 -0.025 0.000 0.910 68 L HN 0.336 nan 8.230 nan 0.000 0.440 69 E N 0.794 120.993 120.200 -0.000 0.000 2.016 69 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 69 E C 0.629 177.216 176.600 -0.021 0.000 0.985 69 E CA 0.941 57.345 56.400 0.008 0.000 0.802 69 E CB 0.242 29.965 29.700 0.040 0.000 0.762 69 E HN 0.268 nan 8.360 nan 0.000 0.448 70 N N -0.252 118.456 118.700 0.013 0.000 2.725 70 N HA 0.176 4.916 4.740 -0.000 0.000 0.248 70 N C -2.389 173.171 175.510 0.084 0.000 1.402 70 N CA -1.627 51.437 53.050 0.022 0.000 0.766 70 N CB 1.326 39.851 38.487 0.064 0.000 1.223 70 N HN -0.172 nan 8.380 nan 0.000 0.515 71 P HA -0.249 nan 4.420 nan 0.000 0.218 71 P C 1.024 178.482 177.300 0.264 0.000 1.152 71 P CA 1.958 65.100 63.100 0.069 0.000 0.857 71 P CB 0.390 32.048 31.700 -0.069 0.000 0.787 72 K N -0.034 120.456 120.400 0.150 0.000 1.984 72 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 72 K C 2.164 178.865 176.600 0.169 0.000 1.046 72 K CA 1.279 57.652 56.287 0.144 0.000 0.934 72 K CB -0.799 31.748 32.500 0.078 0.000 0.717 72 K HN -0.074 nan 8.250 nan 0.000 0.438 73 K N 0.806 121.297 120.400 0.152 0.000 2.001 73 K HA -0.295 4.025 4.320 -0.000 0.000 0.223 73 K C 2.161 178.885 176.600 0.206 0.000 1.055 73 K CA 2.027 58.404 56.287 0.150 0.000 0.965 73 K CB -0.639 31.943 32.500 0.138 0.000 0.730 73 K HN 0.282 nan 8.250 nan 0.000 0.449 74 Y N 0.118 120.513 120.300 0.158 0.000 2.483 74 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 74 Y C -0.158 175.844 175.900 0.170 0.000 1.143 74 Y CA 1.089 59.302 58.100 0.188 0.000 1.289 74 Y CB 0.371 39.028 38.460 0.329 0.000 0.983 74 Y HN 0.079 nan 8.280 nan 0.000 0.556 75 I N 1.651 122.425 120.570 0.339 0.000 2.606 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.275 75 I C -2.581 173.651 176.117 0.191 0.000 1.220 75 I CA -1.899 59.548 61.300 0.245 0.000 1.098 75 I CB 1.516 39.724 38.000 0.346 0.000 1.321 75 I HN -0.200 nan 8.210 nan 0.000 0.468 76 P HA -0.038 nan 4.420 nan 0.000 0.270 76 P C 0.821 178.181 177.300 0.101 0.000 1.221 76 P CA 0.529 63.685 63.100 0.093 0.000 0.788 76 P CB 0.543 32.278 31.700 0.057 0.000 0.904 77 G N 0.113 108.965 108.800 0.086 0.000 2.385 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.284 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.284 77 G C 0.341 175.305 174.900 0.106 0.000 0.899 77 G CA 0.777 45.926 45.100 0.082 0.000 1.204 77 G HN 0.874 nan 8.290 nan 0.000 0.486 78 T N -1.546 113.086 114.554 0.131 0.000 2.922 78 T HA 0.635 4.984 4.350 -0.000 0.000 0.281 78 T C 1.606 176.389 174.700 0.139 0.000 1.005 78 T CA -0.001 62.197 62.100 0.163 0.000 0.982 78 T CB 0.821 69.824 68.868 0.225 0.000 1.158 78 T HN 0.339 nan 8.240 nan 0.000 0.566 79 K N 0.715 121.209 120.400 0.157 0.000 2.354 79 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 79 K C 0.916 177.594 176.600 0.130 0.000 1.045 79 K CA -0.074 56.289 56.287 0.127 0.000 1.026 79 K CB 0.039 32.612 32.500 0.123 0.000 0.866 79 K HN 0.481 nan 8.250 nan 0.000 0.530 80 M N 3.234 122.934 119.600 0.166 0.000 2.350 80 M HA 0.131 4.611 4.480 -0.000 0.000 0.338 80 M C -0.921 175.463 176.300 0.139 0.000 1.559 80 M CA -0.135 55.257 55.300 0.153 0.000 1.217 80 M CB 0.350 33.069 32.600 0.198 0.000 1.808 80 M HN -0.042 nan 8.290 nan 0.000 0.458 81 I N 7.580 128.213 120.570 0.105 0.000 2.268 81 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 81 I C -0.940 175.253 176.117 0.127 0.000 1.125 81 I CA -0.043 61.303 61.300 0.078 0.000 1.236 81 I CB -1.291 36.734 38.000 0.041 0.000 1.469 81 I HN 0.679 nan 8.210 nan 0.000 0.512 82 F N 3.980 123.897 119.950 -0.056 0.000 2.608 82 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 82 F C -0.012 175.737 175.800 -0.085 0.000 1.103 82 F CA -0.722 57.224 58.000 -0.090 0.000 0.954 82 F CB 2.047 40.973 39.000 -0.123 0.000 1.267 82 F HN 0.251 nan 8.300 nan 0.000 0.444 83 A N 4.030 126.301 122.820 -0.916 0.000 2.462 83 A HA 0.572 4.892 4.320 -0.000 0.000 0.261 83 A C 0.952 178.126 177.584 -0.683 0.000 1.323 83 A CA 0.251 51.932 52.037 -0.592 0.000 0.913 83 A CB -1.467 17.277 19.000 -0.426 0.000 1.028 83 A HN 2.070 nan 8.150 nan 0.000 0.511 84 G N -0.480 107.695 108.800 -1.042 0.000 2.901 84 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.654 84 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.654 84 G C -0.293 174.393 174.900 -0.357 0.000 1.550 84 G CA -0.079 44.812 45.100 -0.347 0.000 0.978 84 G HN 0.610 nan 8.290 nan 0.000 0.566 85 I N 0.874 121.470 120.570 0.043 0.000 2.440 85 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 85 I C 0.895 177.013 176.117 0.003 0.000 0.995 85 I CA -0.765 60.573 61.300 0.063 0.000 1.306 85 I CB 1.790 39.872 38.000 0.136 0.000 1.407 85 I HN 0.525 nan 8.210 nan 0.000 0.501 86 K N 3.110 123.504 120.400 -0.010 0.000 2.350 86 K HA 0.214 4.534 4.320 -0.000 0.000 0.196 86 K C 0.292 176.899 176.600 0.010 0.000 1.084 86 K CA 0.386 56.668 56.287 -0.009 0.000 0.967 86 K CB 0.081 32.565 32.500 -0.027 0.000 0.950 86 K HN 0.341 nan 8.250 nan 0.000 0.512 87 K N 0.869 121.278 120.400 0.014 0.000 2.188 87 K HA 0.053 4.373 4.320 -0.000 0.000 0.246 87 K C 0.759 177.378 176.600 0.031 0.000 1.026 87 K CA 0.270 56.570 56.287 0.021 0.000 0.871 87 K CB 0.444 32.956 32.500 0.020 0.000 1.042 87 K HN -0.095 nan 8.250 nan 0.000 0.509 88 K N 0.334 120.753 120.400 0.032 0.000 2.306 88 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 88 K C 2.023 178.648 176.600 0.043 0.000 1.083 88 K CA 0.534 56.845 56.287 0.040 0.000 0.959 88 K CB 0.230 32.754 32.500 0.040 0.000 0.994 88 K HN 0.555 nan 8.250 nan 0.000 0.492 89 T N 1.700 116.276 114.554 0.036 0.000 2.597 89 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 89 T C 1.688 176.413 174.700 0.042 0.000 1.053 89 T CA 1.821 63.942 62.100 0.036 0.000 1.165 89 T CB -0.264 68.621 68.868 0.028 0.000 0.863 89 T HN 0.371 nan 8.240 nan 0.000 0.427 90 E N 0.454 120.678 120.200 0.039 0.000 2.274 90 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 90 E C 2.404 179.037 176.600 0.056 0.000 0.996 90 E CA 0.530 56.956 56.400 0.043 0.000 0.840 90 E CB 0.015 29.736 29.700 0.036 0.000 0.772 90 E HN 0.310 nan 8.360 nan 0.000 0.491 91 R N 0.468 121.003 120.500 0.058 0.000 2.090 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 91 R C 2.128 178.476 176.300 0.080 0.000 1.110 91 R CA 1.446 57.586 56.100 0.066 0.000 0.973 91 R CB 0.132 30.468 30.300 0.060 0.000 0.869 91 R HN 0.192 nan 8.270 nan 0.000 0.440 92 E N -0.097 120.148 120.200 0.074 0.000 2.072 92 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 92 E C 1.293 177.947 176.600 0.090 0.000 0.985 92 E CA 1.352 57.801 56.400 0.082 0.000 0.801 92 E CB 0.025 29.765 29.700 0.065 0.000 0.750 92 E HN 0.312 nan 8.360 nan 0.000 0.452 93 D N 0.416 120.863 120.400 0.079 0.000 2.178 93 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 93 D C 1.747 178.119 176.300 0.121 0.000 0.974 93 D CA 0.459 54.509 54.000 0.083 0.000 0.841 93 D CB -0.024 40.810 40.800 0.058 0.000 0.953 93 D HN 0.048 nan 8.370 nan 0.000 0.478 94 L N 0.284 121.581 121.223 0.123 0.000 2.179 94 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 94 L C 1.805 178.819 176.870 0.239 0.000 1.096 94 L CA 1.156 56.099 54.840 0.172 0.000 0.779 94 L CB -0.331 41.799 42.059 0.118 0.000 0.922 94 L HN 0.034 nan 8.230 nan 0.000 0.443 95 I N -0.552 120.139 120.570 0.201 0.000 2.202 95 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 95 I C 2.520 178.781 176.117 0.240 0.000 1.091 95 I CA 0.968 62.429 61.300 0.269 0.000 1.368 95 I CB -0.622 37.513 38.000 0.225 0.000 1.058 95 I HN 0.360 nan 8.210 nan 0.000 0.410 96 A N 0.901 123.811 122.820 0.149 0.000 1.836 96 A HA -0.354 3.966 4.320 -0.000 0.000 0.215 96 A C 2.237 179.844 177.584 0.038 0.000 1.214 96 A CA 2.080 54.157 52.037 0.066 0.000 0.636 96 A CB -1.606 17.436 19.000 0.070 0.000 0.847 96 A HN 0.507 nan 8.150 nan 0.000 0.451 97 Y N 0.632 120.931 120.300 -0.002 0.000 2.144 97 Y HA -0.323 4.227 4.550 -0.000 0.000 0.277 97 Y C 2.002 177.874 175.900 -0.046 0.000 1.229 97 Y CA 2.204 60.290 58.100 -0.024 0.000 1.144 97 Y CB -0.360 38.104 38.460 0.007 0.000 0.953 97 Y HN 0.271 nan 8.280 nan 0.000 0.515 98 L N -0.242 120.976 121.223 -0.007 0.000 1.976 98 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 98 L C 2.425 179.177 176.870 -0.197 0.000 1.071 98 L CA 2.236 57.092 54.840 0.025 0.000 0.746 98 L CB -0.758 41.560 42.059 0.431 0.000 0.890 98 L HN 0.207 nan 8.230 nan 0.000 0.432 99 K N 0.200 120.283 120.400 -0.528 0.000 2.077 99 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 99 K C 1.933 178.248 176.600 -0.474 0.000 1.051 99 K CA 1.662 57.368 56.287 -0.969 0.000 0.929 99 K CB -0.243 31.725 32.500 -0.887 0.000 0.715 99 K HN 0.285 nan 8.250 nan 0.000 0.451 100 K N 0.450 120.624 120.400 -0.378 0.000 1.992 100 K HA -0.121 4.199 4.320 -0.000 0.000 0.225 100 K C 2.279 178.688 176.600 -0.318 0.000 1.020 100 K CA 1.096 57.191 56.287 -0.321 0.000 1.042 100 K CB -0.653 31.635 32.500 -0.354 0.000 0.772 100 K HN 0.182 nan 8.250 nan 0.000 0.444 101 A N 1.345 123.879 122.820 -0.477 0.000 2.016 101 A HA -0.257 4.063 4.320 -0.000 0.000 0.225 101 A C 2.051 179.504 177.584 -0.219 0.000 1.230 101 A CA 2.904 54.671 52.037 -0.450 0.000 0.678 101 A CB -1.540 16.971 19.000 -0.815 0.000 0.826 101 A HN 0.706 nan 8.150 nan 0.000 0.484 102 T N -3.144 111.323 114.554 -0.146 0.000 3.219 102 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 102 T C 0.610 175.343 174.700 0.054 0.000 1.099 102 T CA 0.754 62.856 62.100 0.003 0.000 0.988 102 T CB -0.463 68.448 68.868 0.072 0.000 0.999 102 T HN 0.870 nan 8.240 nan 0.000 0.550 103 N N -0.785 117.948 118.700 0.055 0.000 2.591 103 N HA 0.273 5.013 4.740 -0.000 0.000 0.275 103 N C -0.196 175.388 175.510 0.124 0.000 0.863 103 N CA -0.220 52.891 53.050 0.101 0.000 1.019 103 N CB 0.683 39.135 38.487 -0.058 0.000 1.674 103 N HN 0.234 nan 8.380 nan 0.000 1.001 104 E N 0.000 120.199 120.200 -0.002 0.000 2.725 104 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 104 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 104 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440