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 1crc_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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.118 45.100 0.031 0.000 0.502 2 D N 1.030 121.449 120.400 0.032 0.000 2.411 2 D HA 0.335 4.972 4.640 -0.005 0.000 0.225 2 D C 1.516 177.840 176.300 0.040 0.000 1.156 2 D CA -0.312 53.704 54.000 0.026 0.000 0.874 2 D CB 1.585 42.395 40.800 0.016 0.000 1.034 2 D HN -0.042 nan 8.370 nan 0.000 0.502 3 V N 3.803 123.746 119.914 0.048 0.000 2.626 3 V HA -0.155 3.962 4.120 -0.005 0.000 0.252 3 V C 2.119 178.230 176.094 0.029 0.000 1.067 3 V CA 1.615 63.970 62.300 0.092 0.000 1.081 3 V CB -0.404 31.472 31.823 0.087 0.000 0.686 3 V HN 0.654 nan 8.190 nan 0.000 0.468 4 E N -0.335 119.858 120.200 -0.012 0.000 2.371 4 E HA -0.106 4.241 4.350 -0.005 0.000 0.194 4 E C 2.069 178.630 176.600 -0.066 0.000 1.012 4 E CA 0.581 56.947 56.400 -0.055 0.000 0.860 4 E CB 0.170 29.853 29.700 -0.029 0.000 0.811 4 E HN 0.528 nan 8.360 nan 0.000 0.502 5 K N -0.781 119.599 120.400 -0.034 0.000 2.335 5 K HA 0.113 4.431 4.320 -0.005 0.000 0.195 5 K C 1.885 178.476 176.600 -0.015 0.000 1.058 5 K CA 0.484 56.757 56.287 -0.022 0.000 0.988 5 K CB 0.482 32.983 32.500 0.002 0.000 0.880 5 K HN 0.114 nan 8.250 nan 0.000 0.513 6 G N 2.071 110.875 108.800 0.007 0.000 2.453 6 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.215 6 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.215 6 G C 1.378 176.248 174.900 -0.049 0.000 1.201 6 G CA 0.871 46.021 45.100 0.083 0.000 0.784 6 G HN 0.175 nan 8.290 nan 0.000 0.545 7 K N 0.306 120.435 120.400 -0.452 0.000 2.127 7 K HA -0.209 4.108 4.320 -0.005 0.000 0.208 7 K C 2.456 178.895 176.600 -0.268 0.000 1.047 7 K CA 1.550 57.305 56.287 -0.887 0.000 0.927 7 K CB 0.018 31.977 32.500 -0.902 0.000 0.716 7 K HN 0.106 nan 8.250 nan 0.000 0.450 8 K N 0.377 120.697 120.400 -0.133 0.000 2.148 8 K HA -0.085 4.233 4.320 -0.005 0.000 0.204 8 K C 2.048 178.652 176.600 0.006 0.000 1.050 8 K CA 1.118 57.377 56.287 -0.047 0.000 0.942 8 K CB -0.308 32.171 32.500 -0.034 0.000 0.724 8 K HN 0.294 nan 8.250 nan 0.000 0.446 9 I N 0.143 120.734 120.570 0.036 0.000 2.353 9 I HA -0.202 3.966 4.170 -0.005 0.000 0.248 9 I C 2.219 178.379 176.117 0.071 0.000 1.119 9 I CA 0.733 62.071 61.300 0.062 0.000 1.417 9 I CB -0.209 37.845 38.000 0.090 0.000 1.078 9 I HN -0.078 nan 8.210 nan 0.000 0.421 10 F N 1.310 121.267 119.950 0.013 0.000 2.075 10 F HA -0.246 4.278 4.527 -0.005 0.000 0.297 10 F C 2.544 178.358 175.800 0.023 0.000 1.113 10 F CA 2.137 60.172 58.000 0.058 0.000 1.218 10 F CB -0.385 38.755 39.000 0.232 0.000 0.984 10 F HN -0.037 nan 8.300 nan 0.000 0.472 11 V N -0.199 119.800 119.914 0.140 0.000 2.358 11 V HA -0.213 3.904 4.120 -0.005 0.000 0.246 11 V C 2.049 178.116 176.094 -0.046 0.000 1.047 11 V CA 1.876 64.209 62.300 0.054 0.000 1.035 11 V CB -0.730 31.137 31.823 0.073 0.000 0.658 11 V HN 0.435 nan 8.190 nan 0.000 0.452 12 Q N 0.476 120.259 119.800 -0.029 0.000 2.224 12 Q HA -0.058 4.279 4.340 -0.005 0.000 0.203 12 Q C 1.952 177.917 176.000 -0.058 0.000 0.970 12 Q CA 1.730 57.514 55.803 -0.031 0.000 0.865 12 Q CB -0.060 28.674 28.738 -0.005 0.000 0.922 12 Q HN 0.717 nan 8.270 nan 0.000 0.445 13 K N -1.894 118.438 120.400 -0.113 0.000 2.481 13 K HA 0.177 4.494 4.320 -0.005 0.000 0.210 13 K C 1.237 177.626 176.600 -0.351 0.000 1.161 13 K CA 0.053 56.254 56.287 -0.144 0.000 1.023 13 K CB 1.090 33.572 32.500 -0.030 0.000 0.971 13 K HN 0.077 nan 8.250 nan 0.000 0.577 14 C N -0.862 118.106 119.300 -0.553 0.000 3.276 14 C HA 0.301 4.758 4.460 -0.005 0.000 0.512 14 C C 2.421 177.008 174.990 -0.670 0.000 1.376 14 C CA -0.053 58.522 59.018 -0.737 0.000 2.319 14 C CB 0.155 27.154 27.740 -1.234 0.000 3.330 14 C HN 0.408 nan 8.230 nan 0.000 0.596 15 A N 2.347 124.724 122.820 -0.740 0.000 1.986 15 A HA -0.252 4.065 4.320 -0.005 0.000 0.220 15 A C 2.228 179.735 177.584 -0.128 0.000 1.171 15 A CA 2.231 54.110 52.037 -0.263 0.000 0.640 15 A CB -0.531 18.460 19.000 -0.015 0.000 0.811 15 A HN 0.763 nan 8.150 nan 0.000 0.451 16 Q N -0.236 119.475 119.800 -0.148 0.000 2.062 16 Q HA -0.239 4.098 4.340 -0.005 0.000 0.209 16 Q C 2.060 177.993 176.000 -0.113 0.000 0.996 16 Q CA 2.141 57.884 55.803 -0.099 0.000 0.859 16 Q CB -1.176 27.509 28.738 -0.088 0.000 0.920 16 Q HN 0.715 nan 8.270 nan 0.000 0.415 17 C N -0.037 119.144 119.300 -0.199 0.000 2.906 17 C HA 0.330 4.787 4.460 -0.005 0.000 0.274 17 C C 0.582 175.290 174.990 -0.471 0.000 1.257 17 C CA -0.612 58.224 59.018 -0.303 0.000 1.695 17 C CB -0.723 26.788 27.740 -0.382 0.000 1.958 17 C HN 0.365 nan 8.230 nan 0.000 0.619 18 H N 0.397 119.434 119.070 -0.056 0.000 2.851 18 H HA 0.449 5.002 4.556 -0.006 0.000 0.372 18 H C -0.491 174.975 175.328 0.230 0.000 1.158 18 H CA 0.211 56.295 56.048 0.060 0.000 1.159 18 H CB 2.108 31.955 29.762 0.142 0.000 1.757 18 H HN 0.207 nan 8.280 nan 0.000 0.546 19 T N -1.114 113.658 114.554 0.363 0.000 2.824 19 T HA 0.377 4.725 4.350 -0.005 0.000 0.282 19 T C 0.908 175.717 174.700 0.181 0.000 0.993 19 T CA -0.658 61.591 62.100 0.248 0.000 0.967 19 T CB 1.164 70.111 68.868 0.132 0.000 0.960 19 T HN 0.373 nan 8.240 nan 0.000 0.441 20 V N -0.798 119.158 119.914 0.069 0.000 3.643 20 V HA 0.436 4.553 4.120 -0.005 0.000 0.280 20 V C 0.235 176.344 176.094 0.024 0.000 1.351 20 V CA -0.166 62.107 62.300 -0.045 0.000 1.073 20 V CB -0.663 30.956 31.823 -0.340 0.000 0.863 20 V HN 0.759 nan 8.190 nan 0.000 0.436 21 E N 1.570 121.776 120.200 0.011 0.000 2.318 21 E HA 0.372 4.719 4.350 -0.005 0.000 0.265 21 E C -0.118 176.387 176.600 -0.159 0.000 1.069 21 E CA -0.427 55.944 56.400 -0.048 0.000 0.893 21 E CB 0.807 30.473 29.700 -0.057 0.000 1.076 21 E HN 0.362 nan 8.360 nan 0.000 0.414 22 K N 0.658 120.808 120.400 -0.416 0.000 2.368 22 K HA 0.195 4.512 4.320 -0.005 0.000 0.282 22 K C 0.661 177.125 176.600 -0.226 0.000 1.035 22 K CA 0.867 56.817 56.287 -0.561 0.000 0.973 22 K CB 0.052 32.119 32.500 -0.722 0.000 0.957 22 K HN 0.686 nan 8.250 nan 0.000 0.474 23 G N 2.660 111.372 108.800 -0.147 0.000 2.205 23 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.261 23 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.261 23 G C 0.477 175.330 174.900 -0.077 0.000 0.980 23 G CA 0.044 45.091 45.100 -0.089 0.000 0.632 23 G HN 0.966 nan 8.290 nan 0.000 0.533 24 G N -0.041 108.717 108.800 -0.071 0.000 2.630 24 G HA2 0.404 4.361 3.960 -0.005 0.000 0.236 24 G HA3 0.404 4.361 3.960 -0.005 0.000 0.236 24 G C 0.211 175.069 174.900 -0.069 0.000 1.248 24 G CA 0.300 45.377 45.100 -0.039 0.000 0.844 24 G HN 0.484 nan 8.290 nan 0.000 0.588 25 K N 0.044 120.403 120.400 -0.068 0.000 2.095 25 K HA 0.245 4.562 4.320 -0.005 0.000 0.252 25 K C -0.377 176.177 176.600 -0.076 0.000 0.977 25 K CA -0.772 55.433 56.287 -0.136 0.000 0.900 25 K CB 0.814 33.275 32.500 -0.065 0.000 1.060 25 K HN 0.545 nan 8.250 nan 0.000 0.449 26 H N 2.074 121.183 119.070 0.065 0.000 2.582 26 H HA 0.198 4.753 4.556 -0.002 0.000 0.345 26 H C 0.230 175.598 175.328 0.067 0.000 1.104 26 H CA 0.234 56.330 56.048 0.079 0.000 1.390 26 H CB 0.978 30.884 29.762 0.241 0.000 1.461 26 H HN 0.396 nan 8.280 nan 0.000 0.551 27 K N 0.754 121.237 120.400 0.138 0.000 1.932 27 K HA 0.222 4.539 4.320 -0.005 0.000 0.262 27 K C 1.521 178.172 176.600 0.087 0.000 0.987 27 K CA -0.626 55.699 56.287 0.062 0.000 1.217 27 K CB 0.190 32.684 32.500 -0.009 0.000 2.659 27 K HN 0.297 nan 8.250 nan 0.000 0.982 28 T N 0.904 115.464 114.554 0.011 0.000 2.622 28 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 28 T C 0.977 175.734 174.700 0.096 0.000 1.047 28 T CA 1.585 63.707 62.100 0.037 0.000 1.159 28 T CB -0.419 68.430 68.868 -0.031 0.000 0.863 28 T HN 0.603 nan 8.240 nan 0.000 0.422 29 G N 2.584 111.267 108.800 -0.195 0.000 2.400 29 G HA2 0.518 4.475 3.960 -0.005 0.000 0.301 29 G HA3 0.518 4.475 3.960 -0.005 0.000 0.301 29 G C -2.633 171.915 174.900 -0.588 0.000 1.154 29 G CA -1.342 43.458 45.100 -0.500 0.000 0.852 29 G HN 0.108 nan 8.290 nan 0.000 0.511 30 P HA -0.016 nan 4.420 nan 0.000 0.272 30 P C -0.360 176.981 177.300 0.068 0.000 1.254 30 P CA -0.503 62.152 63.100 -0.742 0.000 0.795 30 P CB 0.915 31.922 31.700 -1.154 0.000 1.022 31 N N 0.764 119.606 118.700 0.236 0.000 2.499 31 N HA 0.094 4.832 4.740 -0.005 0.000 0.281 31 N C 0.436 176.027 175.510 0.136 0.000 1.098 31 N CA -0.363 52.829 53.050 0.237 0.000 0.979 31 N CB 0.352 38.983 38.487 0.240 0.000 1.121 31 N HN 0.292 nan 8.380 nan 0.000 0.466 32 L N 2.456 123.724 121.223 0.076 0.000 2.685 32 L HA 0.130 4.468 4.340 -0.005 0.000 0.233 32 L C 0.494 177.359 176.870 -0.007 0.000 1.173 32 L CA -0.348 54.471 54.840 -0.035 0.000 0.961 32 L CB -0.838 41.125 42.059 -0.160 0.000 1.217 32 L HN 0.571 nan 8.230 nan 0.000 0.478 33 H N 0.618 119.683 119.070 -0.009 0.000 2.722 33 H HA 0.370 4.926 4.556 0.000 0.000 0.328 33 H C 1.174 176.518 175.328 0.026 0.000 1.067 33 H CA 0.806 56.849 56.048 -0.008 0.000 1.447 33 H CB 0.970 30.727 29.762 -0.008 0.000 1.469 33 H HN 0.274 nan 8.280 nan 0.000 0.544 34 G N 3.970 112.516 108.800 -0.423 0.000 2.147 34 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.244 34 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.244 34 G C 0.896 175.779 174.900 -0.028 0.000 1.005 34 G CA 0.505 45.498 45.100 -0.177 0.000 0.713 34 G HN 0.657 nan 8.290 nan 0.000 0.515 35 L N -0.097 121.110 121.223 -0.027 0.000 1.944 35 L HA 0.282 4.619 4.340 -0.005 0.000 0.218 35 L C 1.661 178.527 176.870 -0.007 0.000 1.075 35 L CA 1.723 56.534 54.840 -0.047 0.000 0.767 35 L CB -0.617 41.343 42.059 -0.166 0.000 0.890 35 L HN 0.203 nan 8.230 nan 0.000 0.434 36 F N 1.139 121.069 119.950 -0.034 0.000 2.474 36 F HA 0.319 4.843 4.527 -0.005 0.000 0.375 36 F C 1.505 177.319 175.800 0.023 0.000 1.090 36 F CA 1.159 59.167 58.000 0.014 0.000 1.044 36 F CB -0.490 38.485 39.000 -0.042 0.000 1.018 36 F HN 0.370 nan 8.300 nan 0.000 0.560 37 G N 2.355 111.214 108.800 0.099 0.000 2.192 37 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.193 37 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.193 37 G C 0.143 175.065 174.900 0.037 0.000 0.999 37 G CA -0.277 44.866 45.100 0.072 0.000 0.659 37 G HN 0.673 nan 8.290 nan 0.000 0.503 38 R N 0.460 120.989 120.500 0.048 0.000 2.832 38 R HA 0.644 4.981 4.340 -0.005 0.000 0.271 38 R C 0.109 176.403 176.300 -0.009 0.000 0.996 38 R CA -0.907 55.213 56.100 0.034 0.000 0.977 38 R CB 0.829 31.173 30.300 0.074 0.000 1.168 38 R HN -0.031 nan 8.270 nan 0.000 0.482 39 K N 0.915 121.277 120.400 -0.063 0.000 2.149 39 K HA 0.098 4.415 4.320 -0.005 0.000 0.245 39 K C -0.024 176.484 176.600 -0.153 0.000 1.024 39 K CA -0.016 56.171 56.287 -0.167 0.000 0.899 39 K CB 0.560 32.980 32.500 -0.134 0.000 1.038 39 K HN 0.821 nan 8.250 nan 0.000 0.496 40 T N -2.932 111.447 114.554 -0.290 0.000 2.860 40 T HA 0.326 4.673 4.350 -0.005 0.000 0.299 40 T C 1.089 175.658 174.700 -0.218 0.000 1.045 40 T CA 0.052 62.082 62.100 -0.117 0.000 1.071 40 T CB 0.704 69.435 68.868 -0.229 0.000 0.985 40 T HN 0.764 nan 8.240 nan 0.000 0.537 41 G N 1.363 109.872 108.800 -0.485 0.000 2.203 41 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.263 41 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.263 41 G C 0.771 175.241 174.900 -0.717 0.000 1.012 41 G CA 0.464 44.787 45.100 -1.295 0.000 0.749 41 G HN 0.699 nan 8.290 nan 0.000 0.512 42 Q N -0.665 118.992 119.800 -0.238 0.000 2.354 42 Q HA 0.348 4.685 4.340 -0.005 0.000 0.203 42 Q C 1.828 177.960 176.000 0.220 0.000 0.933 42 Q CA 0.853 56.680 55.803 0.040 0.000 0.901 42 Q CB 0.021 28.780 28.738 0.034 0.000 1.007 42 Q HN 1.085 nan 8.270 nan 0.000 0.495 43 A N 3.715 126.751 122.820 0.361 0.000 2.548 43 A HA 0.226 4.543 4.320 -0.005 0.000 0.247 43 A C -2.128 175.639 177.584 0.305 0.000 1.067 43 A CA -0.717 51.502 52.037 0.304 0.000 0.757 43 A CB -0.351 18.780 19.000 0.218 0.000 0.996 43 A HN -0.033 nan 8.150 nan 0.000 0.504 44 P HA 0.418 nan 4.420 nan 0.000 0.279 44 P C 1.062 178.554 177.300 0.319 0.000 1.239 44 P CA 1.049 64.289 63.100 0.234 0.000 0.789 44 P CB 1.136 32.947 31.700 0.185 0.000 0.933 45 G N 1.197 110.133 108.800 0.226 0.000 2.245 45 G HA2 -0.304 3.654 3.960 -0.005 0.000 0.264 45 G HA3 -0.304 3.654 3.960 -0.005 0.000 0.264 45 G C 0.060 175.043 174.900 0.139 0.000 0.985 45 G CA -0.140 45.088 45.100 0.213 0.000 0.625 45 G HN 0.529 nan 8.290 nan 0.000 0.536 46 F N 1.760 121.577 119.950 -0.222 0.000 2.380 46 F HA 0.634 5.158 4.527 -0.005 0.000 0.325 46 F C 0.577 176.183 175.800 -0.323 0.000 1.136 46 F CA 0.381 58.094 58.000 -0.478 0.000 1.171 46 F CB 1.578 39.958 39.000 -1.033 0.000 1.230 46 F HN -0.071 nan 8.300 nan 0.000 0.554 47 T N 4.830 118.619 114.554 -1.276 0.000 3.042 47 T HA 0.271 4.618 4.350 -0.005 0.000 0.356 47 T C -0.987 173.357 174.700 -0.594 0.000 1.233 47 T CA -0.077 61.619 62.100 -0.674 0.000 1.038 47 T CB -0.610 67.996 68.868 -0.438 0.000 1.089 47 T HN 0.296 nan 8.240 nan 0.000 0.531 48 Y N 2.344 122.612 120.300 -0.052 0.000 2.379 48 Y HA 0.255 4.803 4.550 -0.005 0.000 0.337 48 Y C 1.908 177.850 175.900 0.071 0.000 1.238 48 Y CA -0.573 57.617 58.100 0.149 0.000 1.405 48 Y CB 0.354 38.931 38.460 0.196 0.000 1.310 48 Y HN 0.507 nan 8.280 nan 0.000 0.569 49 T N -1.628 113.091 114.554 0.276 0.000 2.748 49 T HA 0.007 4.355 4.350 -0.005 0.000 0.304 49 T C 0.633 175.419 174.700 0.144 0.000 1.041 49 T CA -0.587 61.610 62.100 0.161 0.000 1.033 49 T CB 0.627 69.592 68.868 0.162 0.000 0.995 49 T HN 0.561 nan 8.240 nan 0.000 0.536 50 D N 0.383 120.837 120.400 0.091 0.000 2.224 50 D HA 0.009 4.646 4.640 -0.005 0.000 0.205 50 D C 2.290 178.622 176.300 0.053 0.000 0.965 50 D CA 1.127 55.166 54.000 0.065 0.000 0.852 50 D CB -0.514 40.310 40.800 0.040 0.000 0.947 50 D HN 0.683 nan 8.370 nan 0.000 0.494 51 A N 1.699 124.557 122.820 0.063 0.000 1.842 51 A HA -0.305 4.013 4.320 -0.005 0.000 0.217 51 A C 2.042 179.656 177.584 0.049 0.000 1.206 51 A CA 2.125 54.194 52.037 0.053 0.000 0.630 51 A CB -1.288 17.760 19.000 0.081 0.000 0.839 51 A HN 0.278 nan 8.150 nan 0.000 0.447 52 N N -1.047 117.716 118.700 0.106 0.000 2.184 52 N HA -0.212 4.525 4.740 -0.005 0.000 0.190 52 N C 1.794 177.278 175.510 -0.044 0.000 1.011 52 N CA 1.859 54.967 53.050 0.097 0.000 0.867 52 N CB -0.123 38.510 38.487 0.243 0.000 0.993 52 N HN 0.568 nan 8.380 nan 0.000 0.433 53 K N -0.225 120.159 120.400 -0.027 0.000 2.076 53 K HA 0.038 4.356 4.320 -0.005 0.000 0.204 53 K C 1.136 177.684 176.600 -0.086 0.000 1.051 53 K CA 1.229 57.463 56.287 -0.089 0.000 0.949 53 K CB 0.068 32.554 32.500 -0.023 0.000 0.726 53 K HN 0.319 nan 8.250 nan 0.000 0.443 54 N N 0.362 119.029 118.700 -0.055 0.000 2.446 54 N HA -0.080 4.657 4.740 -0.005 0.000 0.179 54 N C 1.290 176.739 175.510 -0.101 0.000 1.054 54 N CA 0.181 53.191 53.050 -0.067 0.000 0.905 54 N CB 0.190 38.652 38.487 -0.041 0.000 0.973 54 N HN 0.024 nan 8.380 nan 0.000 0.448 55 K N 1.377 121.708 120.400 -0.114 0.000 2.107 55 K HA -0.184 4.133 4.320 -0.005 0.000 0.211 55 K C 1.316 177.788 176.600 -0.214 0.000 1.049 55 K CA 1.776 57.956 56.287 -0.178 0.000 0.927 55 K CB -0.575 31.797 32.500 -0.212 0.000 0.714 55 K HN 0.188 nan 8.250 nan 0.000 0.452 56 G N -0.040 108.635 108.800 -0.209 0.000 2.180 56 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.263 56 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.263 56 G C 0.253 175.001 174.900 -0.254 0.000 0.989 56 G CA 0.746 45.724 45.100 -0.204 0.000 0.692 56 G HN 0.571 nan 8.290 nan 0.000 0.526 57 I N -2.260 118.095 120.570 -0.359 0.000 3.110 57 I HA 0.821 4.989 4.170 -0.005 0.000 0.314 57 I C 0.392 176.206 176.117 -0.505 0.000 1.020 57 I CA -0.954 60.114 61.300 -0.387 0.000 1.169 57 I CB 0.864 38.627 38.000 -0.395 0.000 1.437 57 I HN -0.053 nan 8.210 nan 0.000 0.595 58 T N 2.375 116.681 114.554 -0.413 0.000 2.794 58 T HA 0.377 4.725 4.350 -0.005 0.000 0.280 58 T C -0.998 173.456 174.700 -0.411 0.000 0.987 58 T CA 0.018 61.898 62.100 -0.367 0.000 0.993 58 T CB 0.289 69.055 68.868 -0.170 0.000 0.939 58 T HN 0.474 nan 8.240 nan 0.000 0.449 59 W N 4.224 125.414 121.300 -0.183 0.000 2.238 59 W HA 0.496 5.155 4.660 -0.003 0.000 0.321 59 W C 0.811 177.116 176.519 -0.357 0.000 1.293 59 W CA -0.325 56.835 57.345 -0.308 0.000 1.204 59 W CB 0.588 29.787 29.460 -0.435 0.000 1.167 59 W HN 0.547 nan 8.180 nan 0.000 0.553 60 K N 0.267 120.612 120.400 -0.093 0.000 2.809 60 K HA 0.106 4.423 4.320 -0.005 0.000 0.293 60 K C -0.050 176.576 176.600 0.044 0.000 1.061 60 K CA -0.731 55.535 56.287 -0.034 0.000 0.837 60 K CB 0.705 33.246 32.500 0.068 0.000 1.524 60 K HN 0.358 nan 8.250 nan 0.000 0.370 61 E N 0.963 121.290 120.200 0.211 0.000 2.114 61 E HA -0.237 4.111 4.350 -0.005 0.000 0.199 61 E C 1.384 178.043 176.600 0.098 0.000 1.008 61 E CA 2.496 59.002 56.400 0.177 0.000 0.810 61 E CB 0.048 29.849 29.700 0.169 0.000 0.739 61 E HN 0.506 nan 8.360 nan 0.000 0.456 62 E N -0.179 120.066 120.200 0.074 0.000 2.077 62 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 62 E C 2.303 178.923 176.600 0.033 0.000 0.989 62 E CA 1.881 58.312 56.400 0.051 0.000 0.800 62 E CB -0.859 28.868 29.700 0.045 0.000 0.746 62 E HN 0.519 nan 8.360 nan 0.000 0.452 63 T N -0.401 114.175 114.554 0.037 0.000 2.942 63 T HA 0.035 4.382 4.350 -0.005 0.000 0.265 63 T C 2.259 176.979 174.700 0.034 0.000 1.062 63 T CA 0.429 62.535 62.100 0.010 0.000 1.139 63 T CB -0.346 68.517 68.868 -0.009 0.000 0.883 63 T HN -0.006 nan 8.240 nan 0.000 0.468 64 L N -0.288 121.006 121.223 0.119 0.000 2.072 64 L HA 0.052 4.389 4.340 -0.005 0.000 0.205 64 L C 2.981 179.892 176.870 0.069 0.000 1.079 64 L CA 0.814 55.725 54.840 0.118 0.000 0.752 64 L CB -0.553 41.525 42.059 0.031 0.000 0.906 64 L HN 0.141 nan 8.230 nan 0.000 0.436 65 M N -0.227 119.400 119.600 0.045 0.000 2.073 65 M HA -0.294 4.183 4.480 -0.005 0.000 0.258 65 M C 2.283 178.580 176.300 -0.006 0.000 1.070 65 M CA 1.899 57.219 55.300 0.033 0.000 1.103 65 M CB -0.954 31.667 32.600 0.035 0.000 1.321 65 M HN 0.288 nan 8.290 nan 0.000 0.405 66 E N -0.985 119.176 120.200 -0.065 0.000 2.051 66 E HA -0.249 4.098 4.350 -0.005 0.000 0.192 66 E C 2.080 178.545 176.600 -0.225 0.000 0.991 66 E CA 1.412 57.727 56.400 -0.142 0.000 0.799 66 E CB -0.339 29.270 29.700 -0.152 0.000 0.748 66 E HN 0.470 nan 8.360 nan 0.000 0.449 67 Y N 1.064 121.053 120.300 -0.518 0.000 2.133 67 Y HA -0.142 4.404 4.550 -0.005 0.000 0.287 67 Y C 1.861 177.741 175.900 -0.034 0.000 1.134 67 Y CA 1.743 59.657 58.100 -0.309 0.000 1.133 67 Y CB -0.303 38.101 38.460 -0.093 0.000 0.987 67 Y HN 0.035 nan 8.280 nan 0.000 0.502 68 L N 0.533 121.761 121.223 0.008 0.000 2.263 68 L HA -0.231 4.106 4.340 -0.005 0.000 0.216 68 L C 2.435 179.297 176.870 -0.013 0.000 1.111 68 L CA 1.810 56.650 54.840 0.001 0.000 0.773 68 L CB -0.556 41.556 42.059 0.089 0.000 0.906 68 L HN 0.406 nan 8.230 nan 0.000 0.439 69 E N 0.674 120.853 120.200 -0.035 0.000 2.112 69 E HA -0.139 4.209 4.350 -0.005 0.000 0.190 69 E C 0.657 177.211 176.600 -0.077 0.000 0.979 69 E CA 0.574 56.950 56.400 -0.040 0.000 0.814 69 E CB 0.360 30.052 29.700 -0.014 0.000 0.762 69 E HN 0.475 nan 8.360 nan 0.000 0.460 70 N N -0.792 117.864 118.700 -0.073 0.000 2.827 70 N HA 0.112 4.850 4.740 -0.005 0.000 0.240 70 N C -2.530 172.951 175.510 -0.047 0.000 1.352 70 N CA -1.066 51.942 53.050 -0.070 0.000 0.760 70 N CB 1.311 39.784 38.487 -0.023 0.000 1.426 70 N HN -0.159 nan 8.380 nan 0.000 0.561 71 P HA -0.153 nan 4.420 nan 0.000 0.216 71 P C 1.101 178.457 177.300 0.093 0.000 1.150 71 P CA 1.077 64.018 63.100 -0.265 0.000 0.837 71 P CB 0.335 31.752 31.700 -0.471 0.000 0.786 72 K N 0.054 120.491 120.400 0.061 0.000 2.283 72 K HA -0.096 4.222 4.320 -0.005 0.000 0.202 72 K C 1.742 178.410 176.600 0.114 0.000 1.048 72 K CA 1.291 57.636 56.287 0.096 0.000 0.948 72 K CB -0.258 32.269 32.500 0.045 0.000 0.742 72 K HN -0.014 nan 8.250 nan 0.000 0.458 73 K N -1.469 119.005 120.400 0.123 0.000 2.242 73 K HA -0.038 4.279 4.320 -0.005 0.000 0.200 73 K C 1.742 178.463 176.600 0.202 0.000 1.050 73 K CA 0.655 57.018 56.287 0.128 0.000 0.981 73 K CB -0.117 32.441 32.500 0.096 0.000 0.795 73 K HN 0.154 nan 8.250 nan 0.000 0.477 74 Y N 1.154 121.535 120.300 0.135 0.000 2.337 74 Y HA 0.094 4.641 4.550 -0.005 0.000 0.293 74 Y C 0.725 176.740 175.900 0.193 0.000 1.123 74 Y CA 0.785 59.003 58.100 0.197 0.000 1.201 74 Y CB 0.501 39.174 38.460 0.355 0.000 1.011 74 Y HN -0.162 nan 8.280 nan 0.000 0.545 75 I N 2.069 122.818 120.570 0.298 0.000 2.714 75 I HA 0.262 4.429 4.170 -0.005 0.000 0.276 75 I C -2.763 173.454 176.117 0.166 0.000 1.196 75 I CA -2.019 59.400 61.300 0.199 0.000 1.068 75 I CB 1.322 39.516 38.000 0.324 0.000 1.291 75 I HN -0.149 nan 8.210 nan 0.000 0.530 76 P HA 0.188 nan 4.420 nan 0.000 0.271 76 P C 0.953 178.301 177.300 0.081 0.000 1.216 76 P CA 0.564 63.712 63.100 0.080 0.000 0.776 76 P CB 0.893 32.622 31.700 0.048 0.000 0.881 77 G N 0.943 109.793 108.800 0.084 0.000 2.136 77 G HA2 -0.225 3.733 3.960 -0.005 0.000 0.242 77 G HA3 -0.225 3.733 3.960 -0.005 0.000 0.242 77 G C 0.339 175.306 174.900 0.112 0.000 0.989 77 G CA 0.213 45.363 45.100 0.082 0.000 0.682 77 G HN 0.814 nan 8.290 nan 0.000 0.522 78 T N -0.006 114.637 114.554 0.149 0.000 2.884 78 T HA 0.453 4.801 4.350 -0.005 0.000 0.298 78 T C 1.863 176.666 174.700 0.171 0.000 0.998 78 T CA 0.654 62.874 62.100 0.199 0.000 1.124 78 T CB 0.472 69.507 68.868 0.279 0.000 0.931 78 T HN 0.570 nan 8.240 nan 0.000 0.531 79 K N 4.263 124.772 120.400 0.182 0.000 2.432 79 K HA 0.087 4.404 4.320 -0.005 0.000 0.196 79 K C 1.165 177.856 176.600 0.152 0.000 1.038 79 K CA 0.167 56.540 56.287 0.144 0.000 0.986 79 K CB -0.204 32.370 32.500 0.124 0.000 0.782 79 K HN 0.621 nan 8.250 nan 0.000 0.485 80 M N 2.712 122.427 119.600 0.192 0.000 2.356 80 M HA 0.054 4.531 4.480 -0.005 0.000 0.348 80 M C -0.813 175.582 176.300 0.157 0.000 1.595 80 M CA -0.001 55.406 55.300 0.179 0.000 1.095 80 M CB 0.403 33.148 32.600 0.242 0.000 1.963 80 M HN -0.023 nan 8.290 nan 0.000 0.459 81 I N 8.037 128.686 120.570 0.133 0.000 2.260 81 I HA 0.248 4.415 4.170 -0.005 0.000 0.297 81 I C -0.924 175.316 176.117 0.204 0.000 1.143 81 I CA 0.161 61.535 61.300 0.122 0.000 1.271 81 I CB -1.273 36.776 38.000 0.082 0.000 1.461 81 I HN 0.681 nan 8.210 nan 0.000 0.530 82 F N 4.798 124.738 119.950 -0.016 0.000 2.767 82 F HA 0.532 5.058 4.527 -0.002 0.000 0.341 82 F C 0.677 176.444 175.800 -0.055 0.000 1.192 82 F CA -0.760 57.217 58.000 -0.039 0.000 1.127 82 F CB 1.240 40.209 39.000 -0.051 0.000 1.388 82 F HN 0.370 nan 8.300 nan 0.000 0.574 83 A N 3.911 126.352 122.820 -0.632 0.000 1.892 83 A HA 0.393 4.710 4.320 -0.005 0.000 0.218 83 A C 1.357 178.507 177.584 -0.722 0.000 1.188 83 A CA 1.702 53.398 52.037 -0.569 0.000 0.631 83 A CB -1.238 17.523 19.000 -0.400 0.000 0.822 83 A HN 2.232 nan 8.150 nan 0.000 0.447 84 G N -2.701 105.343 108.800 -1.259 0.000 2.362 84 G HA2 0.253 4.210 3.960 -0.005 0.000 0.656 84 G HA3 0.253 4.210 3.960 -0.005 0.000 0.656 84 G C -0.877 173.807 174.900 -0.359 0.000 1.376 84 G CA -0.493 44.226 45.100 -0.635 0.000 0.971 84 G HN 0.593 nan 8.290 nan 0.000 0.636 85 I N 1.703 122.245 120.570 -0.047 0.000 2.306 85 I HA 0.308 4.475 4.170 -0.005 0.000 0.288 85 I C 1.537 177.650 176.117 -0.007 0.000 1.036 85 I CA -0.598 60.720 61.300 0.029 0.000 1.221 85 I CB 1.583 39.657 38.000 0.123 0.000 1.385 85 I HN 0.779 nan 8.210 nan 0.000 0.472 86 K N 6.368 126.750 120.400 -0.030 0.000 1.973 86 K HA -0.042 4.276 4.320 -0.005 0.000 0.212 86 K C 0.434 177.032 176.600 -0.003 0.000 1.047 86 K CA 1.161 57.433 56.287 -0.025 0.000 0.937 86 K CB 0.163 32.643 32.500 -0.034 0.000 0.721 86 K HN 0.419 nan 8.250 nan 0.000 0.440 87 K N 1.802 122.206 120.400 0.006 0.000 2.451 87 K HA -0.041 4.277 4.320 -0.005 0.000 0.280 87 K C 0.802 177.416 176.600 0.022 0.000 1.020 87 K CA -0.254 56.041 56.287 0.013 0.000 1.008 87 K CB 0.863 33.373 32.500 0.016 0.000 0.917 87 K HN 0.017 nan 8.250 nan 0.000 0.478 88 K N 2.033 122.446 120.400 0.022 0.000 2.097 88 K HA -0.136 4.181 4.320 -0.005 0.000 0.206 88 K C 1.900 178.521 176.600 0.035 0.000 1.049 88 K CA 2.174 58.477 56.287 0.028 0.000 0.933 88 K CB -0.338 32.177 32.500 0.024 0.000 0.717 88 K HN 0.882 nan 8.250 nan 0.000 0.442 89 T N -1.125 113.448 114.554 0.031 0.000 2.674 89 T HA -0.133 4.215 4.350 -0.005 0.000 0.265 89 T C 1.696 176.423 174.700 0.044 0.000 1.039 89 T CA 1.339 63.459 62.100 0.034 0.000 1.150 89 T CB -0.324 68.560 68.868 0.027 0.000 0.864 89 T HN 0.319 nan 8.240 nan 0.000 0.427 90 E N 1.329 121.557 120.200 0.045 0.000 2.070 90 E HA -0.191 4.156 4.350 -0.005 0.000 0.197 90 E C 2.599 179.244 176.600 0.074 0.000 1.004 90 E CA 1.375 57.810 56.400 0.058 0.000 0.805 90 E CB -0.258 29.478 29.700 0.059 0.000 0.744 90 E HN 0.576 nan 8.360 nan 0.000 0.451 91 R N 0.707 121.249 120.500 0.070 0.000 2.193 91 R HA -0.137 4.201 4.340 -0.005 0.000 0.229 91 R C 2.067 178.416 176.300 0.081 0.000 1.110 91 R CA 1.269 57.416 56.100 0.080 0.000 0.988 91 R CB -0.142 30.198 30.300 0.067 0.000 0.871 91 R HN 0.374 nan 8.270 nan 0.000 0.458 92 E N 0.317 120.558 120.200 0.069 0.000 2.190 92 E HA -0.074 4.274 4.350 -0.005 0.000 0.191 92 E C 1.073 177.719 176.600 0.077 0.000 0.978 92 E CA 0.454 56.896 56.400 0.069 0.000 0.839 92 E CB 0.037 29.769 29.700 0.053 0.000 0.787 92 E HN 0.192 nan 8.360 nan 0.000 0.473 93 D N 1.532 121.977 120.400 0.075 0.000 2.087 93 D HA -0.165 4.473 4.640 -0.005 0.000 0.192 93 D C 1.985 178.359 176.300 0.124 0.000 0.993 93 D CA 0.887 54.936 54.000 0.081 0.000 0.828 93 D CB -0.335 40.503 40.800 0.064 0.000 0.968 93 D HN 0.086 nan 8.370 nan 0.000 0.448 94 L N 0.502 121.809 121.223 0.140 0.000 2.131 94 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 94 L C 1.961 178.938 176.870 0.178 0.000 1.092 94 L CA 1.349 56.308 54.840 0.199 0.000 0.759 94 L CB -0.451 41.715 42.059 0.178 0.000 0.903 94 L HN 0.014 nan 8.230 nan 0.000 0.435 95 I N -0.310 120.344 120.570 0.141 0.000 2.439 95 I HA -0.153 4.014 4.170 -0.005 0.000 0.251 95 I C 2.579 178.760 176.117 0.106 0.000 1.139 95 I CA 0.955 62.347 61.300 0.155 0.000 1.438 95 I CB -0.542 37.560 38.000 0.170 0.000 1.085 95 I HN 0.350 nan 8.210 nan 0.000 0.427 96 A N 0.281 123.149 122.820 0.079 0.000 1.902 96 A HA -0.292 4.025 4.320 -0.005 0.000 0.217 96 A C 2.310 179.896 177.584 0.005 0.000 1.181 96 A CA 1.753 53.808 52.037 0.030 0.000 0.623 96 A CB -0.995 18.040 19.000 0.059 0.000 0.818 96 A HN 0.527 nan 8.150 nan 0.000 0.443 97 Y N 0.441 120.717 120.300 -0.039 0.000 2.200 97 Y HA -0.063 4.482 4.550 -0.009 0.000 0.290 97 Y C 1.842 177.673 175.900 -0.115 0.000 1.137 97 Y CA 1.688 59.747 58.100 -0.068 0.000 1.163 97 Y CB -0.319 38.117 38.460 -0.040 0.000 0.988 97 Y HN 0.196 nan 8.280 nan 0.000 0.518 98 L N 0.242 121.249 121.223 -0.359 0.000 2.109 98 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 98 L C 2.578 179.235 176.870 -0.355 0.000 1.086 98 L CA 1.426 56.027 54.840 -0.399 0.000 0.760 98 L CB -0.587 41.437 42.059 -0.059 0.000 0.910 98 L HN 0.079 nan 8.230 nan 0.000 0.437 99 K N 0.834 120.961 120.400 -0.456 0.000 2.063 99 K HA -0.255 4.063 4.320 -0.005 0.000 0.208 99 K C 2.216 178.432 176.600 -0.640 0.000 1.048 99 K CA 1.541 57.195 56.287 -1.054 0.000 0.928 99 K CB 0.045 32.012 32.500 -0.890 0.000 0.713 99 K HN 0.155 nan 8.250 nan 0.000 0.442 100 K N 0.116 120.266 120.400 -0.416 0.000 1.965 100 K HA -0.089 4.228 4.320 -0.005 0.000 0.214 100 K C 1.998 178.432 176.600 -0.277 0.000 1.042 100 K CA 1.295 57.415 56.287 -0.278 0.000 0.950 100 K CB -0.313 32.084 32.500 -0.171 0.000 0.733 100 K HN 0.178 nan 8.250 nan 0.000 0.441 101 A N 0.698 123.280 122.820 -0.396 0.000 2.070 101 A HA -0.108 4.209 4.320 -0.005 0.000 0.220 101 A C 1.894 179.331 177.584 -0.245 0.000 1.159 101 A CA 2.127 53.948 52.037 -0.361 0.000 0.656 101 A CB -0.734 17.872 19.000 -0.656 0.000 0.800 101 A HN 0.696 nan 8.150 nan 0.000 0.453 102 T N -3.829 110.559 114.554 -0.277 0.000 3.086 102 T HA 0.095 4.442 4.350 -0.005 0.000 0.250 102 T C 1.154 175.609 174.700 -0.408 0.000 1.074 102 T CA 0.822 62.793 62.100 -0.215 0.000 0.988 102 T CB -0.161 68.607 68.868 -0.167 0.000 0.988 102 T HN 0.453 nan 8.240 nan 0.000 0.530 103 N N 0.669 119.213 118.700 -0.260 0.000 2.646 103 N HA 0.149 4.886 4.740 -0.005 0.000 0.214 103 N C 0.396 175.889 175.510 -0.029 0.000 1.042 103 N CA 0.121 53.037 53.050 -0.224 0.000 0.925 103 N CB 0.642 38.998 38.487 -0.218 0.000 1.383 103 N HN 0.488 nan 8.380 nan 0.000 0.439 104 E N 0.000 120.178 120.200 -0.036 0.000 2.725 104 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 104 E CA 0.000 56.401 56.400 0.002 0.000 0.976 104 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440