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 1o1o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKLLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 H N 0.779 119.821 119.070 -0.046 0.000 3.343 2 H HA 0.439 4.995 4.556 0.001 0.000 0.330 2 H C -2.143 173.158 175.328 -0.045 0.000 1.405 2 H CA -0.340 55.683 56.048 -0.042 0.000 1.622 2 H CB 1.181 30.923 29.762 -0.033 0.000 2.184 2 H HN 0.326 nan 8.280 nan 0.000 0.433 3 L N 2.535 123.647 121.223 -0.186 0.000 2.341 3 L HA 0.404 4.745 4.340 0.001 0.000 0.267 3 L C 0.904 177.634 176.870 -0.233 0.000 1.009 3 L CA -0.909 53.829 54.840 -0.171 0.000 0.819 3 L CB 2.172 44.151 42.059 -0.132 0.000 1.323 3 L HN 0.564 nan 8.230 nan 0.000 0.425 4 T N -2.351 112.103 114.554 -0.167 0.000 2.828 4 T HA 0.246 4.597 4.350 0.001 0.000 0.290 4 T C -1.954 172.673 174.700 -0.122 0.000 1.019 4 T CA -1.486 60.526 62.100 -0.148 0.000 1.031 4 T CB 1.102 69.911 68.868 -0.099 0.000 1.001 4 T HN 0.339 nan 8.240 nan 0.000 0.531 5 P HA -0.180 nan 4.420 nan 0.000 0.217 5 P C 1.662 178.921 177.300 -0.070 0.000 1.151 5 P CA 1.238 64.289 63.100 -0.081 0.000 0.849 5 P CB 0.034 31.695 31.700 -0.064 0.000 0.787 6 E N 0.482 120.644 120.200 -0.063 0.000 2.051 6 E HA -0.208 4.143 4.350 0.001 0.000 0.192 6 E C 1.867 178.431 176.600 -0.060 0.000 0.991 6 E CA 1.312 57.681 56.400 -0.053 0.000 0.799 6 E CB -1.105 28.568 29.700 -0.044 0.000 0.748 6 E HN 0.383 nan 8.360 nan 0.000 0.449 7 E N 1.121 121.277 120.200 -0.073 0.000 2.085 7 E HA -0.140 4.211 4.350 0.001 0.000 0.194 7 E C 2.208 178.744 176.600 -0.106 0.000 0.994 7 E CA 1.008 57.357 56.400 -0.085 0.000 0.801 7 E CB -0.051 29.595 29.700 -0.091 0.000 0.743 7 E HN 0.148 nan 8.360 nan 0.000 0.453 8 K N 0.400 120.734 120.400 -0.110 0.000 2.057 8 K HA -0.104 4.217 4.320 0.001 0.000 0.206 8 K C 2.387 178.930 176.600 -0.094 0.000 1.050 8 K CA 0.980 57.194 56.287 -0.121 0.000 0.935 8 K CB -0.106 32.324 32.500 -0.116 0.000 0.715 8 K HN -0.040 nan 8.250 nan 0.000 0.439 9 S N 0.058 115.717 115.700 -0.067 0.000 2.382 9 S HA -0.104 4.367 4.470 0.001 0.000 0.228 9 S C 1.858 176.444 174.600 -0.023 0.000 1.027 9 S CA 1.192 59.367 58.200 -0.041 0.000 0.991 9 S CB -0.110 63.070 63.200 -0.033 0.000 0.823 9 S HN 0.434 nan 8.310 nan 0.000 0.469 10 A N 0.548 123.351 122.820 -0.029 0.000 1.930 10 A HA 0.021 4.342 4.320 0.001 0.000 0.217 10 A C 2.285 179.897 177.584 0.047 0.000 1.175 10 A CA 1.552 53.591 52.037 0.003 0.000 0.627 10 A CB -0.865 18.128 19.000 -0.011 0.000 0.815 10 A HN 0.419 nan 8.150 nan 0.000 0.443 11 V N 0.643 120.525 119.914 -0.054 0.000 2.270 11 V HA -0.243 3.878 4.120 0.001 0.000 0.245 11 V C 3.058 179.188 176.094 0.060 0.000 1.043 11 V CA 2.541 64.746 62.300 -0.157 0.000 1.014 11 V CB -1.335 30.223 31.823 -0.442 0.000 0.645 11 V HN 0.835 nan 8.190 nan 0.000 0.447 12 T N -0.984 113.577 114.554 0.013 0.000 2.821 12 T HA -0.122 4.229 4.350 0.001 0.000 0.267 12 T C 1.931 176.714 174.700 0.138 0.000 1.046 12 T CA 1.448 63.593 62.100 0.075 0.000 1.139 12 T CB -0.516 68.357 68.868 0.008 0.000 0.871 12 T HN 0.452 nan 8.240 nan 0.000 0.454 13 A N 1.392 124.265 122.820 0.088 0.000 1.902 13 A HA 0.151 4.471 4.320 0.001 0.000 0.217 13 A C 2.326 179.951 177.584 0.069 0.000 1.181 13 A CA 1.486 53.563 52.037 0.066 0.000 0.623 13 A CB -0.907 18.112 19.000 0.032 0.000 0.818 13 A HN 0.461 nan 8.150 nan 0.000 0.443 14 L N -1.379 119.907 121.223 0.106 0.000 2.056 14 L HA -0.085 4.255 4.340 0.001 0.000 0.207 14 L C 2.267 179.182 176.870 0.075 0.000 1.078 14 L CA 1.610 56.443 54.840 -0.013 0.000 0.749 14 L CB -0.471 41.626 42.059 0.064 0.000 0.901 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.288 121.654 121.300 0.110 0.000 2.392 15 W HA -0.124 4.537 4.660 0.001 0.000 0.279 15 W C 1.870 178.449 176.519 0.101 0.000 1.225 15 W CA 1.103 58.541 57.345 0.154 0.000 1.233 15 W CB -0.248 29.327 29.460 0.191 0.000 1.122 15 W HN 0.394 nan 8.180 nan 0.000 0.561 16 G N 0.625 109.519 108.800 0.157 0.000 2.498 16 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 16 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 16 G C 1.423 176.325 174.900 0.004 0.000 1.119 16 G CA 0.564 45.703 45.100 0.066 0.000 0.766 16 G HN 0.258 nan 8.290 nan 0.000 0.552 17 K N -0.142 120.259 120.400 0.001 0.000 2.358 17 K HA 0.230 4.551 4.320 0.001 0.000 0.197 17 K C -0.070 176.608 176.600 0.130 0.000 1.025 17 K CA -0.206 56.136 56.287 0.093 0.000 1.104 17 K CB 1.270 33.872 32.500 0.170 0.000 0.855 17 K HN 0.120 nan 8.250 nan 0.000 0.531 18 V N 3.082 122.934 119.914 -0.103 0.000 2.498 18 V HA 0.044 4.164 4.120 0.001 0.000 0.279 18 V C 0.112 176.011 176.094 -0.325 0.000 1.048 18 V CA -0.832 61.287 62.300 -0.301 0.000 0.967 18 V CB 1.071 32.383 31.823 -0.851 0.000 0.988 18 V HN 0.227 nan 8.190 nan 0.000 0.473 19 N N 4.906 123.445 118.700 -0.269 0.000 2.402 19 N HA 0.093 4.834 4.740 0.001 0.000 0.252 19 N C 0.735 176.111 175.510 -0.224 0.000 1.118 19 N CA 0.096 53.029 53.050 -0.195 0.000 0.945 19 N CB 1.532 39.942 38.487 -0.127 0.000 1.147 19 N HN 0.376 nan 8.380 nan 0.000 0.495 20 V N 3.202 123.010 119.914 -0.176 0.000 2.407 20 V HA -0.199 3.921 4.120 0.001 0.000 0.248 20 V C 1.445 177.507 176.094 -0.052 0.000 1.055 20 V CA 1.582 63.821 62.300 -0.103 0.000 1.049 20 V CB -0.390 31.456 31.823 0.039 0.000 0.662 20 V HN 0.570 nan 8.190 nan 0.000 0.455 21 D N -0.397 119.977 120.400 -0.044 0.000 2.097 21 D HA -0.169 4.472 4.640 0.001 0.000 0.195 21 D C 2.257 178.526 176.300 -0.052 0.000 0.989 21 D CA 1.405 55.386 54.000 -0.030 0.000 0.827 21 D CB -0.170 40.617 40.800 -0.022 0.000 0.966 21 D HN 0.523 nan 8.370 nan 0.000 0.456 22 E N 0.520 120.673 120.200 -0.078 0.000 2.047 22 E HA -0.120 4.231 4.350 0.001 0.000 0.191 22 E C 2.086 178.621 176.600 -0.107 0.000 0.987 22 E CA 0.765 57.116 56.400 -0.082 0.000 0.799 22 E CB 0.065 29.716 29.700 -0.082 0.000 0.752 22 E HN 0.045 nan 8.360 nan 0.000 0.449 23 V N 0.879 120.689 119.914 -0.174 0.000 2.427 23 V HA -0.172 3.948 4.120 0.001 0.000 0.248 23 V C 2.478 178.509 176.094 -0.105 0.000 1.051 23 V CA 1.838 64.022 62.300 -0.193 0.000 1.048 23 V CB -0.798 30.845 31.823 -0.300 0.000 0.666 23 V HN 0.464 nan 8.190 nan 0.000 0.456 24 G N -0.015 108.745 108.800 -0.067 0.000 2.402 24 G HA2 -0.127 3.834 3.960 0.001 0.000 0.216 24 G HA3 -0.127 3.834 3.960 0.001 0.000 0.216 24 G C 1.635 176.512 174.900 -0.038 0.000 1.162 24 G CA 0.859 45.938 45.100 -0.035 0.000 0.777 24 G HN 0.568 nan 8.290 nan 0.000 0.539 25 G N 0.572 109.349 108.800 -0.038 0.000 2.418 25 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 25 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 25 G C 1.548 176.427 174.900 -0.035 0.000 1.158 25 G CA 1.276 46.357 45.100 -0.032 0.000 0.771 25 G HN 0.546 nan 8.290 nan 0.000 0.545 26 E N 0.445 120.619 120.200 -0.044 0.000 2.072 26 E HA 0.038 4.389 4.350 0.001 0.000 0.191 26 E C 2.697 179.271 176.600 -0.043 0.000 0.985 26 E CA 1.237 57.613 56.400 -0.040 0.000 0.801 26 E CB -0.310 29.367 29.700 -0.039 0.000 0.750 26 E HN 0.315 nan 8.360 nan 0.000 0.452 27 A N 0.590 123.380 122.820 -0.050 0.000 1.898 27 A HA -0.103 4.218 4.320 0.001 0.000 0.216 27 A C 2.129 179.695 177.584 -0.029 0.000 1.181 27 A CA 1.181 53.191 52.037 -0.045 0.000 0.620 27 A CB -0.645 18.319 19.000 -0.061 0.000 0.819 27 A HN 0.386 nan 8.150 nan 0.000 0.442 28 L N 0.179 121.385 121.223 -0.028 0.000 2.027 28 L HA 0.006 4.347 4.340 0.001 0.000 0.206 28 L C 2.449 179.298 176.870 -0.035 0.000 1.074 28 L CA 2.208 57.035 54.840 -0.022 0.000 0.745 28 L CB -1.161 40.885 42.059 -0.021 0.000 0.898 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 G N -0.686 108.093 108.800 -0.035 0.000 2.491 29 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 29 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 29 G C 1.780 176.653 174.900 -0.044 0.000 1.180 29 G CA 0.977 46.055 45.100 -0.037 0.000 0.774 29 G HN 0.395 nan 8.290 nan 0.000 0.562 30 R N -0.582 119.890 120.500 -0.047 0.000 2.120 30 R HA 0.026 4.367 4.340 0.001 0.000 0.234 30 R C 2.516 178.782 176.300 -0.056 0.000 1.123 30 R CA 0.968 57.030 56.100 -0.065 0.000 0.975 30 R CB -0.476 29.784 30.300 -0.066 0.000 0.866 30 R HN 0.381 nan 8.270 nan 0.000 0.446 31 L N 1.160 122.380 121.223 -0.006 0.000 2.012 31 L HA -0.172 4.169 4.340 0.001 0.000 0.210 31 L C 1.875 178.743 176.870 -0.003 0.000 1.073 31 L CA 1.749 56.620 54.840 0.052 0.000 0.748 31 L CB -0.249 41.847 42.059 0.063 0.000 0.891 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -2.055 119.153 121.223 -0.025 0.000 2.291 32 L HA -0.103 4.238 4.340 0.001 0.000 0.214 32 L C 2.266 179.093 176.870 -0.071 0.000 1.120 32 L CA 0.300 55.123 54.840 -0.029 0.000 0.799 32 L CB -0.473 41.579 42.059 -0.011 0.000 0.925 32 L HN 0.119 nan 8.230 nan 0.000 0.446 33 V N -0.942 118.917 119.914 -0.092 0.000 2.446 33 V HA -0.134 3.987 4.120 0.001 0.000 0.244 33 V C 2.235 178.212 176.094 -0.195 0.000 1.039 33 V CA 1.072 63.305 62.300 -0.112 0.000 1.045 33 V CB 0.442 32.206 31.823 -0.099 0.000 0.681 33 V HN 0.159 nan 8.190 nan 0.000 0.459 34 V N -1.533 118.201 119.914 -0.300 0.000 2.649 34 V HA -0.039 4.082 4.120 0.001 0.000 0.248 34 V C 0.621 176.203 176.094 -0.852 0.000 1.054 34 V CA 1.088 63.051 62.300 -0.561 0.000 1.073 34 V CB -0.442 30.959 31.823 -0.702 0.000 0.699 34 V HN 0.601 nan 8.190 nan 0.000 0.463 35 Y N 0.103 120.166 120.300 -0.395 0.000 2.658 35 Y HA 0.403 4.954 4.550 0.001 0.000 0.362 35 Y C -1.907 173.478 175.900 -0.859 0.000 1.017 35 Y CA -2.854 54.681 58.100 -0.941 0.000 1.134 35 Y CB 0.489 38.291 38.460 -1.096 0.000 1.144 35 Y HN 0.159 nan 8.280 nan 0.000 0.655 36 P HA -0.144 nan 4.420 nan 0.000 0.228 36 P C 1.045 178.355 177.300 0.017 0.000 1.151 36 P CA 1.138 64.184 63.100 -0.088 0.000 0.770 36 P CB -0.139 31.575 31.700 0.024 0.000 0.786 37 W N 0.592 121.945 121.300 0.090 0.000 2.525 37 W HA -0.053 4.607 4.660 0.001 0.000 0.259 37 W C 1.460 178.005 176.519 0.042 0.000 1.253 37 W CA 1.315 58.683 57.345 0.038 0.000 1.262 37 W CB -2.385 27.089 29.460 0.024 0.000 1.122 37 W HN -0.061 nan 8.180 nan 0.000 0.607 38 T N -1.709 112.768 114.554 -0.128 0.000 3.072 38 T HA -0.107 4.244 4.350 0.001 0.000 0.266 38 T C 1.466 176.316 174.700 0.251 0.000 1.127 38 T CA 1.164 63.325 62.100 0.101 0.000 1.107 38 T CB -0.462 68.445 68.868 0.065 0.000 0.910 38 T HN 0.448 nan 8.240 nan 0.000 0.513 39 Q N 1.061 120.948 119.800 0.145 0.000 2.437 39 Q HA -0.063 4.278 4.340 0.001 0.000 0.210 39 Q C 2.515 178.531 176.000 0.026 0.000 0.972 39 Q CA 0.861 56.778 55.803 0.191 0.000 0.903 39 Q CB -0.297 28.502 28.738 0.103 0.000 0.967 39 Q HN 0.754 nan 8.270 nan 0.000 0.486 40 R N 0.127 120.526 120.500 -0.168 0.000 2.170 40 R HA -0.159 4.182 4.340 0.001 0.000 0.242 40 R C 0.994 176.952 176.300 -0.569 0.000 1.145 40 R CA 1.544 57.410 56.100 -0.390 0.000 0.984 40 R CB -0.440 29.537 30.300 -0.538 0.000 0.869 40 R HN 0.221 nan 8.270 nan 0.000 0.455 41 F N -0.483 119.191 119.950 -0.461 0.000 2.743 41 F HA 0.229 4.757 4.527 0.001 0.000 0.297 41 F C 0.640 175.888 175.800 -0.920 0.000 1.131 41 F CA 0.018 57.569 58.000 -0.747 0.000 1.426 41 F CB 0.253 38.602 39.000 -1.085 0.000 1.116 41 F HN -0.113 nan 8.300 nan 0.000 0.583 42 F N -0.278 119.539 119.950 -0.223 0.000 2.735 42 F HA 0.256 4.784 4.527 0.001 0.000 0.304 42 F C 1.507 177.116 175.800 -0.319 0.000 1.119 42 F CA -0.704 56.934 58.000 -0.603 0.000 1.280 42 F CB -0.391 38.105 39.000 -0.840 0.000 0.994 42 F HN -0.162 nan 8.300 nan 0.000 0.520 43 E N 0.203 120.377 120.200 -0.044 0.000 2.160 43 E HA -0.192 4.159 4.350 0.001 0.000 0.195 43 E C 2.224 178.884 176.600 0.101 0.000 0.991 43 E CA 1.550 57.967 56.400 0.029 0.000 0.810 43 E CB -0.419 29.280 29.700 -0.002 0.000 0.742 43 E HN 0.408 nan 8.360 nan 0.000 0.466 44 S N -0.037 115.739 115.700 0.127 0.000 2.595 44 S HA -0.048 4.422 4.470 0.001 0.000 0.235 44 S C 1.399 176.243 174.600 0.406 0.000 0.974 44 S CA 0.128 58.461 58.200 0.222 0.000 0.942 44 S CB -0.335 62.993 63.200 0.213 0.000 0.766 44 S HN 0.015 nan 8.310 nan 0.000 0.536 45 F N 2.399 122.412 119.950 0.105 0.000 2.780 45 F HA 0.398 4.926 4.527 0.001 0.000 0.299 45 F C 1.988 177.820 175.800 0.053 0.000 1.146 45 F CA -0.459 57.590 58.000 0.081 0.000 1.428 45 F CB -0.675 38.379 39.000 0.090 0.000 1.115 45 F HN 0.497 nan 8.300 nan 0.000 0.583 46 G N 0.084 109.023 108.800 0.230 0.000 2.578 46 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 46 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 46 G C -0.662 174.305 174.900 0.112 0.000 1.176 46 G CA -0.247 44.932 45.100 0.132 0.000 0.968 46 G HN 0.155 nan 8.290 nan 0.000 0.583 47 D N 1.677 122.127 120.400 0.082 0.000 2.344 47 D HA 0.463 5.104 4.640 0.001 0.000 0.253 47 D C 1.197 177.537 176.300 0.066 0.000 1.255 47 D CA 0.092 54.128 54.000 0.061 0.000 0.894 47 D CB -0.034 40.790 40.800 0.041 0.000 1.067 47 D HN 0.443 nan 8.370 nan 0.000 0.492 48 L N 2.891 124.152 121.223 0.064 0.000 3.110 48 L HA 0.097 4.438 4.340 0.001 0.000 0.266 48 L C 1.867 178.758 176.870 0.035 0.000 1.257 48 L CA -0.204 54.669 54.840 0.055 0.000 1.038 48 L CB 0.144 42.245 42.059 0.070 0.000 1.395 48 L HN 0.299 nan 8.230 nan 0.000 0.566 49 S N -1.291 114.426 115.700 0.029 0.000 2.402 49 S HA -0.036 4.434 4.470 0.001 0.000 0.229 49 S C 1.052 175.659 174.600 0.013 0.000 1.021 49 S CA 0.862 59.075 58.200 0.021 0.000 0.974 49 S CB -0.372 62.840 63.200 0.019 0.000 0.800 49 S HN 0.514 nan 8.310 nan 0.000 0.484 50 T N -3.289 111.270 114.554 0.009 0.000 2.865 50 T HA 0.590 4.941 4.350 0.001 0.000 0.294 50 T C -2.786 171.910 174.700 -0.006 0.000 1.119 50 T CA -1.774 60.326 62.100 -0.000 0.000 1.007 50 T CB 1.450 70.317 68.868 -0.001 0.000 1.225 50 T HN -0.218 nan 8.240 nan 0.000 0.515 51 P HA -0.057 nan 4.420 nan 0.000 0.215 51 P C 1.075 178.364 177.300 -0.019 0.000 1.157 51 P CA 1.101 64.186 63.100 -0.025 0.000 0.868 51 P CB -0.006 31.673 31.700 -0.034 0.000 0.788 52 D N -0.706 119.685 120.400 -0.015 0.000 2.144 52 D HA -0.124 4.516 4.640 0.001 0.000 0.199 52 D C 1.950 178.246 176.300 -0.006 0.000 0.984 52 D CA 1.521 55.514 54.000 -0.012 0.000 0.834 52 D CB -0.525 40.268 40.800 -0.011 0.000 0.955 52 D HN 0.091 nan 8.370 nan 0.000 0.465 53 A N 0.866 123.686 122.820 -0.001 0.000 1.902 53 A HA -0.124 4.197 4.320 0.001 0.000 0.217 53 A C 2.587 180.178 177.584 0.012 0.000 1.181 53 A CA 1.112 53.153 52.037 0.007 0.000 0.623 53 A CB -0.724 18.285 19.000 0.014 0.000 0.818 53 A HN 0.127 nan 8.150 nan 0.000 0.443 54 V N 0.110 120.029 119.914 0.009 0.000 2.255 54 V HA -0.302 3.818 4.120 0.001 0.000 0.247 54 V C 2.644 178.739 176.094 0.001 0.000 1.051 54 V CA 2.102 64.409 62.300 0.011 0.000 1.018 54 V CB -0.716 31.105 31.823 -0.002 0.000 0.641 54 V HN 0.513 nan 8.190 nan 0.000 0.445 55 M N 0.468 120.062 119.600 -0.010 0.000 2.296 55 M HA -0.001 4.480 4.480 0.001 0.000 0.265 55 M C 1.947 178.239 176.300 -0.013 0.000 1.064 55 M CA 1.717 57.007 55.300 -0.016 0.000 1.109 55 M CB -1.418 31.169 32.600 -0.021 0.000 1.396 55 M HN 0.460 nan 8.290 nan 0.000 0.430 56 G N 0.068 108.863 108.800 -0.009 0.000 3.337 56 G HA2 -0.035 3.926 3.960 0.001 0.000 0.246 56 G HA3 -0.035 3.926 3.960 0.001 0.000 0.246 56 G C 0.390 175.284 174.900 -0.010 0.000 1.131 56 G CA -0.300 44.794 45.100 -0.010 0.000 0.773 56 G HN 0.347 nan 8.290 nan 0.000 0.544 57 N N 1.467 120.165 118.700 -0.004 0.000 2.442 57 N HA 0.136 4.877 4.740 0.001 0.000 0.265 57 N C -1.343 174.146 175.510 -0.036 0.000 1.138 57 N CA -1.606 51.441 53.050 -0.005 0.000 0.956 57 N CB 2.357 40.861 38.487 0.029 0.000 1.067 57 N HN -0.057 nan 8.380 nan 0.000 0.474 58 P HA -0.062 nan 4.420 nan 0.000 0.223 58 P C 0.524 177.743 177.300 -0.136 0.000 1.151 58 P CA 1.188 64.245 63.100 -0.073 0.000 0.787 58 P CB 0.516 32.179 31.700 -0.061 0.000 0.788 59 K N -0.515 119.751 120.400 -0.224 0.000 2.228 59 K HA 0.012 4.333 4.320 0.001 0.000 0.202 59 K C 2.049 178.329 176.600 -0.534 0.000 1.051 59 K CA 0.551 56.532 56.287 -0.510 0.000 0.960 59 K CB -0.443 31.568 32.500 -0.815 0.000 0.743 59 K HN -0.051 nan 8.250 nan 0.000 0.458 60 V N 1.914 121.716 119.914 -0.188 0.000 2.307 60 V HA -0.257 3.864 4.120 0.001 0.000 0.245 60 V C 1.876 177.967 176.094 -0.004 0.000 1.045 60 V CA 1.743 64.055 62.300 0.020 0.000 1.024 60 V CB -0.292 31.561 31.823 0.050 0.000 0.651 60 V HN 0.265 nan 8.190 nan 0.000 0.449 61 K N 0.456 120.834 120.400 -0.038 0.000 2.057 61 K HA -0.110 4.211 4.320 0.001 0.000 0.207 61 K C 2.286 178.873 176.600 -0.021 0.000 1.049 61 K CA 1.483 57.753 56.287 -0.028 0.000 0.931 61 K CB -0.463 32.017 32.500 -0.034 0.000 0.714 61 K HN 0.464 nan 8.250 nan 0.000 0.440 62 A N 0.972 123.766 122.820 -0.044 0.000 1.902 62 A HA -0.228 4.093 4.320 0.001 0.000 0.217 62 A C 2.002 179.616 177.584 0.050 0.000 1.181 62 A CA 1.842 53.867 52.037 -0.020 0.000 0.623 62 A CB -0.710 18.250 19.000 -0.067 0.000 0.818 62 A HN 0.354 nan 8.150 nan 0.000 0.443 63 H N -0.441 118.610 119.070 -0.031 0.000 2.395 63 H HA 0.039 4.596 4.556 0.001 0.000 0.299 63 H C 2.177 177.553 175.328 0.080 0.000 1.070 63 H CA 1.533 57.633 56.048 0.086 0.000 1.356 63 H CB -0.550 29.352 29.762 0.234 0.000 1.401 63 H HN 0.341 nan 8.280 nan 0.000 0.524 64 G N 0.559 109.367 108.800 0.012 0.000 2.418 64 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 64 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 64 G C 1.701 176.579 174.900 -0.036 0.000 1.158 64 G CA 0.944 46.019 45.100 -0.040 0.000 0.771 64 G HN 0.528 nan 8.290 nan 0.000 0.545 65 K N 0.696 121.088 120.400 -0.012 0.000 2.097 65 K HA -0.066 4.255 4.320 0.001 0.000 0.206 65 K C 2.315 178.928 176.600 0.023 0.000 1.049 65 K CA 1.654 57.947 56.287 0.010 0.000 0.933 65 K CB -0.240 32.266 32.500 0.011 0.000 0.717 65 K HN 0.314 nan 8.250 nan 0.000 0.442 66 K N 0.776 121.174 120.400 -0.003 0.000 2.025 66 K HA -0.127 4.194 4.320 0.001 0.000 0.207 66 K C 2.233 178.838 176.600 0.009 0.000 1.049 66 K CA 1.411 57.707 56.287 0.014 0.000 0.933 66 K CB -0.165 32.353 32.500 0.031 0.000 0.714 66 K HN 0.285 nan 8.250 nan 0.000 0.438 67 L N -0.405 120.762 121.223 -0.093 0.000 2.109 67 L HA 0.031 4.372 4.340 0.001 0.000 0.207 67 L C 2.029 178.962 176.870 0.105 0.000 1.086 67 L CA 1.166 56.000 54.840 -0.010 0.000 0.760 67 L CB -0.879 41.129 42.059 -0.085 0.000 0.910 67 L HN 0.028 nan 8.230 nan 0.000 0.437 68 L N 0.940 122.219 121.223 0.093 0.000 2.275 68 L HA 0.139 4.480 4.340 0.001 0.000 0.215 68 L C 2.364 179.428 176.870 0.323 0.000 1.119 68 L CA 1.572 56.538 54.840 0.209 0.000 0.790 68 L CB -0.986 41.169 42.059 0.161 0.000 0.919 68 L HN 0.391 nan 8.230 nan 0.000 0.443 69 G N -1.224 107.707 108.800 0.218 0.000 2.418 69 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 69 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 69 G C 1.630 176.661 174.900 0.218 0.000 1.158 69 G CA 0.658 45.886 45.100 0.213 0.000 0.771 69 G HN 0.527 nan 8.290 nan 0.000 0.545 70 A N 0.323 123.271 122.820 0.214 0.000 1.933 70 A HA 0.086 4.406 4.320 0.001 0.000 0.218 70 A C 2.147 179.924 177.584 0.321 0.000 1.175 70 A CA 1.492 53.667 52.037 0.231 0.000 0.628 70 A CB -0.529 18.629 19.000 0.263 0.000 0.814 70 A HN 0.407 nan 8.150 nan 0.000 0.444 71 F N 0.762 120.827 119.950 0.190 0.000 2.069 71 F HA -0.177 4.351 4.527 0.001 0.000 0.298 71 F C 2.724 178.543 175.800 0.031 0.000 1.113 71 F CA 1.974 60.059 58.000 0.141 0.000 1.214 71 F CB -0.437 38.594 39.000 0.053 0.000 0.978 71 F HN 0.235 nan 8.300 nan 0.000 0.474 72 S N 0.052 115.924 115.700 0.286 0.000 2.374 72 S HA -0.243 4.227 4.470 0.001 0.000 0.227 72 S C 1.787 176.377 174.600 -0.015 0.000 1.037 72 S CA 1.986 60.284 58.200 0.162 0.000 1.024 72 S CB -0.672 62.868 63.200 0.567 0.000 0.861 72 S HN 0.514 nan 8.310 nan 0.000 0.456 73 D N 0.570 120.997 120.400 0.045 0.000 2.178 73 D HA -0.000 4.640 4.640 0.001 0.000 0.201 73 D C 2.071 178.324 176.300 -0.078 0.000 0.980 73 D CA 1.133 55.130 54.000 -0.005 0.000 0.842 73 D CB -1.016 39.795 40.800 0.018 0.000 0.948 73 D HN 0.545 nan 8.370 nan 0.000 0.472 74 G N 0.763 109.483 108.800 -0.134 0.000 2.432 74 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 74 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 74 G C 1.658 176.414 174.900 -0.241 0.000 1.135 74 G CA 0.159 45.158 45.100 -0.169 0.000 0.767 74 G HN 0.283 nan 8.290 nan 0.000 0.550 75 L N 0.489 121.475 121.223 -0.396 0.000 2.362 75 L HA 0.009 4.350 4.340 0.001 0.000 0.219 75 L C 3.046 179.728 176.870 -0.313 0.000 1.134 75 L CA 0.647 55.228 54.840 -0.431 0.000 0.807 75 L CB -0.177 41.532 42.059 -0.585 0.000 0.927 75 L HN 0.332 nan 8.230 nan 0.000 0.447 76 A N -1.502 121.125 122.820 -0.322 0.000 2.178 76 A HA -0.039 4.281 4.320 0.001 0.000 0.211 76 A C 0.676 177.843 177.584 -0.696 0.000 1.157 76 A CA 0.425 52.186 52.037 -0.459 0.000 0.780 76 A CB -0.444 18.258 19.000 -0.498 0.000 0.828 76 A HN 0.498 nan 8.150 nan 0.000 0.476 77 H N -0.982 117.995 119.070 -0.156 0.000 2.591 77 H HA 0.374 4.931 4.556 0.001 0.000 0.241 77 H C 0.787 176.038 175.328 -0.127 0.000 1.292 77 H CA -0.333 55.632 56.048 -0.138 0.000 1.022 77 H CB 0.252 29.915 29.762 -0.165 0.000 1.875 77 H HN 0.224 nan 8.280 nan 0.000 0.570 78 L N 0.108 121.282 121.223 -0.082 0.000 2.353 78 L HA -0.126 4.215 4.340 0.001 0.000 0.220 78 L C 0.963 177.811 176.870 -0.037 0.000 1.133 78 L CA 1.067 55.856 54.840 -0.085 0.000 0.798 78 L CB 0.111 42.090 42.059 -0.134 0.000 0.922 78 L HN 0.496 nan 8.230 nan 0.000 0.445 79 D N -0.702 119.689 120.400 -0.014 0.000 2.340 79 D HA -0.049 4.592 4.640 0.001 0.000 0.220 79 D C 0.584 176.890 176.300 0.010 0.000 1.039 79 D CA 0.554 54.559 54.000 0.010 0.000 0.866 79 D CB 0.090 40.898 40.800 0.013 0.000 0.913 79 D HN 0.198 nan 8.370 nan 0.000 0.523 80 N N 0.346 119.051 118.700 0.009 0.000 2.622 80 N HA 0.090 4.830 4.740 0.001 0.000 0.293 80 N C 0.854 176.351 175.510 -0.023 0.000 1.788 80 N CA -0.049 52.991 53.050 -0.016 0.000 0.860 80 N CB -0.031 38.438 38.487 -0.031 0.000 1.388 80 N HN -0.114 nan 8.380 nan 0.000 0.496 81 L N 0.190 121.418 121.223 0.009 0.000 2.042 81 L HA -0.112 4.229 4.340 0.001 0.000 0.210 81 L C 2.160 179.096 176.870 0.109 0.000 1.076 81 L CA 1.141 56.035 54.840 0.089 0.000 0.749 81 L CB -0.156 41.967 42.059 0.106 0.000 0.893 81 L HN 0.308 nan 8.230 nan 0.000 0.432 82 K N -0.128 120.282 120.400 0.016 0.000 2.044 82 K HA -0.179 4.142 4.320 0.001 0.000 0.210 82 K C 2.064 178.679 176.600 0.024 0.000 1.049 82 K CA 1.574 57.854 56.287 -0.012 0.000 0.927 82 K CB -0.466 31.949 32.500 -0.142 0.000 0.713 82 K HN 0.441 nan 8.250 nan 0.000 0.443 83 G N -0.111 108.674 108.800 -0.025 0.000 2.408 83 G HA2 -0.164 3.797 3.960 0.001 0.000 0.215 83 G HA3 -0.164 3.797 3.960 0.001 0.000 0.215 83 G C 1.417 176.255 174.900 -0.103 0.000 1.156 83 G CA 0.899 45.971 45.100 -0.046 0.000 0.793 83 G HN 0.215 nan 8.290 nan 0.000 0.535 84 T N 0.836 115.279 114.554 -0.185 0.000 2.788 84 T HA -0.057 4.293 4.350 0.001 0.000 0.268 84 T C 1.477 175.929 174.700 -0.415 0.000 1.044 84 T CA 0.810 62.679 62.100 -0.385 0.000 1.139 84 T CB -0.238 68.293 68.868 -0.562 0.000 0.867 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.412 120.326 119.950 -0.061 0.000 2.653 85 F HA 0.555 5.083 4.527 0.001 0.000 0.304 85 F C 1.972 177.770 175.800 -0.003 0.000 1.092 85 F CA -0.896 57.077 58.000 -0.044 0.000 1.279 85 F CB -0.449 38.503 39.000 -0.080 0.000 1.044 85 F HN 0.065 nan 8.300 nan 0.000 0.564 86 A N 0.332 123.232 122.820 0.133 0.000 1.892 86 A HA -0.268 4.052 4.320 0.001 0.000 0.218 86 A C 2.389 180.042 177.584 0.115 0.000 1.188 86 A CA 2.745 54.858 52.037 0.128 0.000 0.631 86 A CB -1.259 17.789 19.000 0.081 0.000 0.822 86 A HN 0.397 nan 8.150 nan 0.000 0.447 87 T N -2.215 112.389 114.554 0.083 0.000 2.942 87 T HA 0.088 4.439 4.350 0.001 0.000 0.265 87 T C 1.819 176.589 174.700 0.117 0.000 1.062 87 T CA 1.083 63.227 62.100 0.074 0.000 1.139 87 T CB -0.406 68.485 68.868 0.039 0.000 0.883 87 T HN 0.277 nan 8.240 nan 0.000 0.468 88 L N 1.136 122.463 121.223 0.172 0.000 2.141 88 L HA -0.045 4.295 4.340 0.001 0.000 0.209 88 L C 3.159 180.217 176.870 0.315 0.000 1.094 88 L CA 1.241 56.242 54.840 0.269 0.000 0.763 88 L CB -0.632 41.624 42.059 0.329 0.000 0.908 88 L HN 0.390 nan 8.230 nan 0.000 0.437 89 S N -0.040 115.792 115.700 0.221 0.000 2.348 89 S HA -0.227 4.244 4.470 0.001 0.000 0.221 89 S C 1.800 176.497 174.600 0.163 0.000 1.033 89 S CA 1.543 59.884 58.200 0.235 0.000 1.010 89 S CB -0.077 63.265 63.200 0.237 0.000 0.891 89 S HN 0.419 nan 8.310 nan 0.000 0.442 90 E N 0.194 120.457 120.200 0.105 0.000 2.085 90 E HA -0.188 4.163 4.350 0.001 0.000 0.194 90 E C 2.089 178.684 176.600 -0.009 0.000 0.994 90 E CA 1.462 57.881 56.400 0.032 0.000 0.801 90 E CB -0.306 29.419 29.700 0.041 0.000 0.743 90 E HN 0.438 nan 8.360 nan 0.000 0.453 91 L N 0.297 121.544 121.223 0.041 0.000 2.046 91 L HA -0.174 4.167 4.340 0.001 0.000 0.208 91 L C 1.905 178.721 176.870 -0.089 0.000 1.077 91 L CA 1.948 56.772 54.840 -0.027 0.000 0.747 91 L CB -0.262 41.790 42.059 -0.012 0.000 0.896 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 H N -2.391 116.678 119.070 -0.002 0.000 2.462 92 H HA -0.112 4.445 4.556 0.002 0.000 0.292 92 H C 2.308 177.561 175.328 -0.125 0.000 1.049 92 H CA 1.539 57.621 56.048 0.056 0.000 1.334 92 H CB -0.347 29.636 29.762 0.368 0.000 1.404 92 H HN 0.543 nan 8.280 nan 0.000 0.544 93 C N 0.264 119.348 119.300 -0.361 0.000 2.543 93 C HA -0.083 4.377 4.460 0.001 0.000 0.281 93 C C 2.236 177.000 174.990 -0.378 0.000 1.276 93 C CA 1.044 59.600 59.018 -0.771 0.000 1.700 93 C CB -0.403 26.606 27.740 -1.219 0.000 2.093 93 C HN 0.525 nan 8.230 nan 0.000 0.488 94 D N 0.089 120.323 120.400 -0.277 0.000 2.194 94 D HA -0.012 4.629 4.640 0.001 0.000 0.204 94 D C 2.187 178.312 176.300 -0.292 0.000 0.964 94 D CA 1.025 54.924 54.000 -0.168 0.000 0.846 94 D CB -0.178 40.601 40.800 -0.035 0.000 0.962 94 D HN 0.470 nan 8.370 nan 0.000 0.490 95 K N -0.201 119.973 120.400 -0.376 0.000 2.344 95 K HA 0.254 4.575 4.320 0.001 0.000 0.200 95 K C 2.125 178.362 176.600 -0.604 0.000 1.132 95 K CA 0.073 56.125 56.287 -0.392 0.000 0.935 95 K CB 0.122 32.513 32.500 -0.182 0.000 1.089 95 K HN 0.136 nan 8.250 nan 0.000 0.496 96 L N 0.452 121.389 121.223 -0.476 0.000 2.375 96 L HA 0.081 4.421 4.340 0.001 0.000 0.215 96 L C -0.260 176.517 176.870 -0.155 0.000 1.108 96 L CA 0.228 54.895 54.840 -0.290 0.000 0.830 96 L CB -0.437 41.468 42.059 -0.256 0.000 0.959 96 L HN 0.342 nan 8.230 nan 0.000 0.457 97 H N -0.956 118.143 119.070 0.049 0.000 2.826 97 H HA -0.097 4.460 4.556 0.001 0.000 0.306 97 H C -0.370 175.096 175.328 0.229 0.000 1.235 97 H CA 0.132 56.248 56.048 0.112 0.000 1.150 97 H CB -2.191 27.629 29.762 0.098 0.000 1.409 97 H HN 0.056 nan 8.280 nan 0.000 0.420 98 V N 1.633 121.688 119.914 0.235 0.000 2.348 98 V HA 0.036 4.157 4.120 0.001 0.000 0.270 98 V C 0.984 177.141 176.094 0.106 0.000 1.037 98 V CA -0.617 61.723 62.300 0.067 0.000 0.872 98 V CB 1.606 33.333 31.823 -0.159 0.000 1.002 98 V HN 0.299 nan 8.190 nan 0.000 0.464 99 D N 8.181 128.652 120.400 0.118 0.000 2.520 99 D HA 0.019 4.660 4.640 0.001 0.000 0.243 99 D C -1.486 174.589 176.300 -0.374 0.000 1.160 99 D CA -1.413 52.568 54.000 -0.030 0.000 0.877 99 D CB 1.669 42.498 40.800 0.048 0.000 1.150 99 D HN 0.247 nan 8.370 nan 0.000 0.494 100 P HA -0.109 nan 4.420 nan 0.000 0.228 100 P C 0.918 177.938 177.300 -0.465 0.000 1.151 100 P CA 0.584 63.233 63.100 -0.751 0.000 0.770 100 P CB 0.278 31.683 31.700 -0.493 0.000 0.786 101 E N 0.516 120.552 120.200 -0.274 0.000 2.160 101 E HA -0.194 4.157 4.350 0.001 0.000 0.195 101 E C 1.739 178.244 176.600 -0.158 0.000 0.991 101 E CA 1.276 57.590 56.400 -0.142 0.000 0.810 101 E CB -0.991 28.675 29.700 -0.057 0.000 0.742 101 E HN 0.145 nan 8.360 nan 0.000 0.466 102 N N -0.343 118.202 118.700 -0.259 0.000 2.205 102 N HA -0.152 4.588 4.740 0.001 0.000 0.186 102 N C 1.377 176.794 175.510 -0.155 0.000 1.015 102 N CA 1.171 54.096 53.050 -0.209 0.000 0.862 102 N CB -0.300 38.038 38.487 -0.248 0.000 0.986 102 N HN 0.256 nan 8.380 nan 0.000 0.429 103 F N 1.557 121.465 119.950 -0.070 0.000 2.234 103 F HA 0.031 4.559 4.527 0.001 0.000 0.299 103 F C 2.394 178.151 175.800 -0.071 0.000 1.087 103 F CA 0.562 58.508 58.000 -0.091 0.000 1.340 103 F CB -0.550 38.367 39.000 -0.138 0.000 1.031 103 F HN -0.047 nan 8.300 nan 0.000 0.500 104 R N 0.182 120.729 120.500 0.078 0.000 2.090 104 R HA -0.049 4.291 4.340 0.001 0.000 0.228 104 R C 2.228 178.520 176.300 -0.013 0.000 1.110 104 R CA 1.021 57.141 56.100 0.033 0.000 0.973 104 R CB -0.728 29.576 30.300 0.005 0.000 0.869 104 R HN 0.316 nan 8.270 nan 0.000 0.440 105 L N 0.628 121.804 121.223 -0.078 0.000 2.017 105 L HA -0.204 4.137 4.340 0.001 0.000 0.208 105 L C 2.479 179.315 176.870 -0.056 0.000 1.073 105 L CA 0.888 55.623 54.840 -0.176 0.000 0.745 105 L CB -0.479 41.373 42.059 -0.345 0.000 0.894 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N 0.292 121.513 121.223 -0.003 0.000 2.083 106 L HA -0.094 4.247 4.340 0.001 0.000 0.209 106 L C 2.349 179.227 176.870 0.013 0.000 1.083 106 L CA 2.080 56.935 54.840 0.026 0.000 0.752 106 L CB -1.029 41.064 42.059 0.056 0.000 0.899 106 L HN 0.148 nan 8.230 nan 0.000 0.433 107 G N -0.675 108.144 108.800 0.030 0.000 2.446 107 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 107 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 107 G C 1.428 176.362 174.900 0.058 0.000 1.168 107 G CA 0.962 46.089 45.100 0.045 0.000 0.771 107 G HN 0.466 nan 8.290 nan 0.000 0.551 108 N N 0.151 118.886 118.700 0.057 0.000 2.216 108 N HA -0.060 4.681 4.740 0.001 0.000 0.183 108 N C 2.281 177.835 175.510 0.074 0.000 1.017 108 N CA 0.837 53.933 53.050 0.077 0.000 0.861 108 N CB -0.377 38.157 38.487 0.078 0.000 0.986 108 N HN 0.203 nan 8.380 nan 0.000 0.428 109 V N 1.157 121.114 119.914 0.072 0.000 2.427 109 V HA -0.134 3.987 4.120 0.001 0.000 0.248 109 V C 2.273 178.366 176.094 -0.002 0.000 1.051 109 V CA 0.840 63.173 62.300 0.055 0.000 1.048 109 V CB -0.455 31.412 31.823 0.074 0.000 0.666 109 V HN 0.193 nan 8.190 nan 0.000 0.456 110 L N 0.050 121.262 121.223 -0.017 0.000 2.046 110 L HA -0.106 4.235 4.340 0.001 0.000 0.208 110 L C 2.370 179.203 176.870 -0.062 0.000 1.077 110 L CA 1.871 56.676 54.840 -0.057 0.000 0.747 110 L CB -0.545 41.450 42.059 -0.107 0.000 0.896 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.037 118.874 119.914 -0.005 0.000 2.332 111 V HA -0.372 3.749 4.120 0.001 0.000 0.248 111 V C 2.647 178.648 176.094 -0.155 0.000 1.055 111 V CA 1.944 64.232 62.300 -0.020 0.000 1.038 111 V CB -0.866 31.052 31.823 0.159 0.000 0.651 111 V HN 0.656 nan 8.190 nan 0.000 0.450 112 C N -0.848 118.415 119.300 -0.063 0.000 2.429 112 C HA -0.102 4.359 4.460 0.001 0.000 0.277 112 C C 2.748 177.674 174.990 -0.107 0.000 1.262 112 C CA 0.799 59.775 59.018 -0.070 0.000 1.733 112 C CB -0.834 26.890 27.740 -0.028 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 0.992 120.846 119.914 -0.100 0.000 2.343 113 V HA -0.212 3.909 4.120 0.001 0.000 0.247 113 V C 2.345 178.364 176.094 -0.124 0.000 1.051 113 V CA 1.821 64.077 62.300 -0.073 0.000 1.036 113 V CB -0.592 31.186 31.823 -0.074 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.062 121.132 121.223 -0.254 0.000 2.042 114 L HA -0.183 4.158 4.340 0.001 0.000 0.210 114 L C 2.740 179.342 176.870 -0.448 0.000 1.076 114 L CA 1.632 56.279 54.840 -0.320 0.000 0.749 114 L CB -0.865 40.860 42.059 -0.557 0.000 0.893 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -1.049 121.334 122.820 -0.728 0.000 1.902 115 A HA -0.280 4.041 4.320 0.001 0.000 0.217 115 A C 2.262 179.814 177.584 -0.054 0.000 1.181 115 A CA 1.721 53.518 52.037 -0.401 0.000 0.623 115 A CB -0.965 17.920 19.000 -0.191 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 H N -2.143 116.839 119.070 -0.146 0.000 2.353 116 H HA -0.203 4.353 4.556 0.001 0.000 0.300 116 H C 2.157 177.403 175.328 -0.138 0.000 1.090 116 H CA 2.004 57.990 56.048 -0.103 0.000 1.327 116 H CB -0.065 29.641 29.762 -0.093 0.000 1.383 116 H HN 0.697 nan 8.280 nan 0.000 0.508 117 H N -0.894 117.979 119.070 -0.328 0.000 2.357 117 H HA -0.106 4.451 4.556 0.001 0.000 0.301 117 H C 1.164 176.090 175.328 -0.670 0.000 1.082 117 H CA 2.114 57.800 56.048 -0.604 0.000 1.342 117 H CB 0.050 29.343 29.762 -0.781 0.000 1.389 117 H HN 0.247 nan 8.280 nan 0.000 0.511 118 F N -0.828 119.106 119.950 -0.026 0.000 2.704 118 F HA 0.251 4.779 4.527 0.001 0.000 0.304 118 F C 1.888 177.702 175.800 0.023 0.000 1.094 118 F CA 0.495 58.502 58.000 0.011 0.000 1.275 118 F CB 0.195 39.253 39.000 0.095 0.000 1.073 118 F HN 0.373 nan 8.300 nan 0.000 0.586 119 G N 2.017 110.892 108.800 0.125 0.000 2.651 119 G HA2 -0.508 3.453 3.960 0.001 0.000 0.315 119 G HA3 -0.508 3.453 3.960 0.001 0.000 0.315 119 G C 1.309 176.311 174.900 0.171 0.000 1.258 119 G CA 1.039 46.202 45.100 0.105 0.000 1.002 119 G HN 0.455 nan 8.290 nan 0.000 0.551 120 K N 0.997 121.469 120.400 0.120 0.000 2.360 120 K HA 0.060 4.380 4.320 0.001 0.000 0.201 120 K C 2.067 178.745 176.600 0.130 0.000 1.046 120 K CA 2.187 58.541 56.287 0.112 0.000 0.945 120 K CB -0.131 32.412 32.500 0.071 0.000 0.750 120 K HN 0.677 nan 8.250 nan 0.000 0.464 121 E N 0.221 120.521 120.200 0.167 0.000 2.347 121 E HA -0.134 4.217 4.350 0.001 0.000 0.196 121 E C -0.279 176.427 176.600 0.177 0.000 1.008 121 E CA 0.127 56.616 56.400 0.148 0.000 0.852 121 E CB -0.006 29.790 29.700 0.159 0.000 0.783 121 E HN 0.411 nan 8.360 nan 0.000 0.505 122 F N 2.973 122.976 119.950 0.089 0.000 2.640 122 F HA 0.135 4.663 4.527 0.002 0.000 0.354 122 F C 0.125 175.964 175.800 0.065 0.000 1.213 122 F CA -0.350 57.693 58.000 0.073 0.000 1.314 122 F CB -0.378 38.686 39.000 0.107 0.000 1.679 122 F HN -0.137 nan 8.300 nan 0.000 0.622 123 T N 1.372 115.867 114.554 -0.100 0.000 2.802 123 T HA 0.174 4.524 4.350 0.001 0.000 0.305 123 T C -1.577 173.017 174.700 -0.177 0.000 1.053 123 T CA -1.358 60.691 62.100 -0.085 0.000 1.058 123 T CB 1.022 69.858 68.868 -0.053 0.000 0.988 123 T HN 0.162 nan 8.240 nan 0.000 0.539 124 P HA -0.020 nan 4.420 nan 0.000 0.216 124 P C -1.483 175.756 177.300 -0.103 0.000 1.153 124 P CA 1.256 64.309 63.100 -0.078 0.000 0.858 124 P CB -1.152 30.534 31.700 -0.024 0.000 0.789 125 P HA -0.072 nan 4.420 nan 0.000 0.219 125 P C 1.558 178.794 177.300 -0.107 0.000 1.150 125 P CA 0.936 63.991 63.100 -0.075 0.000 0.814 125 P CB -0.384 31.284 31.700 -0.053 0.000 0.787 126 V N 0.062 119.871 119.914 -0.176 0.000 2.427 126 V HA -0.242 3.879 4.120 0.001 0.000 0.248 126 V C 2.722 178.630 176.094 -0.309 0.000 1.051 126 V CA 1.761 63.943 62.300 -0.197 0.000 1.048 126 V CB -1.215 30.463 31.823 -0.242 0.000 0.666 126 V HN 0.187 nan 8.190 nan 0.000 0.456 127 Q N 0.322 119.757 119.800 -0.608 0.000 2.096 127 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 127 Q C 2.249 178.237 176.000 -0.021 0.000 0.982 127 Q CA 2.155 57.692 55.803 -0.443 0.000 0.850 127 Q CB -0.289 28.300 28.738 -0.248 0.000 0.901 127 Q HN 0.609 nan 8.270 nan 0.000 0.422 128 A N 0.804 123.601 122.820 -0.039 0.000 1.940 128 A HA -0.141 4.180 4.320 0.001 0.000 0.219 128 A C 2.286 179.887 177.584 0.028 0.000 1.176 128 A CA 1.787 53.832 52.037 0.012 0.000 0.631 128 A CB -0.962 18.033 19.000 -0.009 0.000 0.814 128 A HN 0.589 nan 8.150 nan 0.000 0.446 129 A N -1.650 121.175 122.820 0.008 0.000 1.898 129 A HA -0.078 4.243 4.320 0.001 0.000 0.216 129 A C 2.095 179.669 177.584 -0.016 0.000 1.181 129 A CA 1.518 53.538 52.037 -0.028 0.000 0.620 129 A CB -0.781 18.176 19.000 -0.072 0.000 0.819 129 A HN 0.577 nan 8.150 nan 0.000 0.442 130 Y N 0.234 120.566 120.300 0.055 0.000 2.293 130 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 130 Y C 2.833 178.817 175.900 0.139 0.000 1.137 130 Y CA 1.600 59.789 58.100 0.148 0.000 1.202 130 Y CB 0.019 38.662 38.460 0.305 0.000 0.990 130 Y HN 0.331 nan 8.280 nan 0.000 0.537 131 Q N 0.478 120.428 119.800 0.249 0.000 2.084 131 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 131 Q C 2.023 178.086 176.000 0.105 0.000 0.978 131 Q CA 1.442 57.348 55.803 0.172 0.000 0.844 131 Q CB -0.291 28.525 28.738 0.131 0.000 0.898 131 Q HN 0.504 nan 8.270 nan 0.000 0.426 132 K N 0.024 120.461 120.400 0.060 0.000 2.032 132 K HA -0.108 4.212 4.320 0.001 0.000 0.209 132 K C 2.228 178.833 176.600 0.009 0.000 1.048 132 K CA 1.351 57.651 56.287 0.022 0.000 0.927 132 K CB -0.148 32.347 32.500 -0.009 0.000 0.712 132 K HN -0.022 nan 8.250 nan 0.000 0.441 133 V N 1.327 121.235 119.914 -0.010 0.000 2.343 133 V HA -0.222 3.898 4.120 0.001 0.000 0.247 133 V C 2.340 178.462 176.094 0.046 0.000 1.051 133 V CA 1.936 64.210 62.300 -0.043 0.000 1.036 133 V CB -0.463 31.270 31.823 -0.149 0.000 0.654 133 V HN 0.270 nan 8.190 nan 0.000 0.451 134 V N -1.069 118.937 119.914 0.153 0.000 2.548 134 V HA -0.024 4.097 4.120 0.001 0.000 0.249 134 V C 2.439 178.586 176.094 0.089 0.000 1.055 134 V CA 1.639 64.051 62.300 0.187 0.000 1.065 134 V CB -1.177 30.772 31.823 0.211 0.000 0.681 134 V HN 0.365 nan 8.190 nan 0.000 0.462 135 A N 1.496 124.356 122.820 0.065 0.000 1.930 135 A HA 0.085 4.406 4.320 0.001 0.000 0.217 135 A C 2.378 179.965 177.584 0.005 0.000 1.175 135 A CA 1.835 53.894 52.037 0.036 0.000 0.627 135 A CB -1.446 17.575 19.000 0.036 0.000 0.815 135 A HN 0.678 nan 8.150 nan 0.000 0.443 136 G N -0.466 108.330 108.800 -0.007 0.000 2.421 136 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 136 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 136 G C 1.520 176.376 174.900 -0.072 0.000 1.171 136 G CA 1.306 46.385 45.100 -0.034 0.000 0.775 136 G HN 0.311 nan 8.290 nan 0.000 0.543 137 V N 1.481 121.335 119.914 -0.099 0.000 2.358 137 V HA -0.092 4.028 4.120 0.001 0.000 0.246 137 V C 3.326 179.241 176.094 -0.299 0.000 1.047 137 V CA 1.981 64.132 62.300 -0.250 0.000 1.035 137 V CB -0.784 30.905 31.823 -0.224 0.000 0.658 137 V HN 0.479 nan 8.190 nan 0.000 0.452 138 A N 0.558 123.293 122.820 -0.142 0.000 1.902 138 A HA -0.227 4.094 4.320 0.001 0.000 0.217 138 A C 2.030 179.576 177.584 -0.063 0.000 1.181 138 A CA 2.038 54.023 52.037 -0.087 0.000 0.623 138 A CB -0.670 18.365 19.000 0.058 0.000 0.818 138 A HN 0.604 nan 8.150 nan 0.000 0.443 139 N N 0.629 119.304 118.700 -0.042 0.000 2.166 139 N HA -0.094 4.647 4.740 0.001 0.000 0.186 139 N C 1.783 177.287 175.510 -0.009 0.000 1.019 139 N CA 1.617 54.662 53.050 -0.009 0.000 0.856 139 N CB -0.594 37.888 38.487 -0.008 0.000 0.993 139 N HN 0.487 nan 8.380 nan 0.000 0.426 140 A N 0.762 123.539 122.820 -0.073 0.000 1.929 140 A HA 0.053 4.374 4.320 0.001 0.000 0.216 140 A C 2.275 179.842 177.584 -0.028 0.000 1.176 140 A CA 0.645 52.666 52.037 -0.028 0.000 0.628 140 A CB -0.584 18.421 19.000 0.009 0.000 0.816 140 A HN 0.198 nan 8.150 nan 0.000 0.444 141 L N -0.997 120.068 121.223 -0.264 0.000 2.291 141 L HA -0.087 4.254 4.340 0.001 0.000 0.214 141 L C 2.630 179.494 176.870 -0.009 0.000 1.120 141 L CA 0.804 55.419 54.840 -0.375 0.000 0.799 141 L CB -0.160 41.187 42.059 -1.186 0.000 0.925 141 L HN 0.434 nan 8.230 nan 0.000 0.446 142 A N -2.227 120.631 122.820 0.063 0.000 2.238 142 A HA -0.098 4.223 4.320 0.001 0.000 0.210 142 A C 2.028 179.762 177.584 0.250 0.000 1.179 142 A CA 0.068 52.163 52.037 0.096 0.000 0.827 142 A CB -0.663 18.327 19.000 -0.016 0.000 0.856 142 A HN 0.408 nan 8.150 nan 0.000 0.488 143 H N 0.279 119.437 119.070 0.145 0.000 2.421 143 H HA -0.025 4.531 4.556 0.001 0.000 0.298 143 H C 0.664 176.106 175.328 0.190 0.000 1.087 143 H CA 1.222 57.350 56.048 0.134 0.000 1.330 143 H CB 0.328 30.144 29.762 0.089 0.000 1.388 143 H HN 0.194 nan 8.280 nan 0.000 0.526 144 K N 0.481 121.009 120.400 0.213 0.000 2.387 144 K HA 0.025 4.346 4.320 0.001 0.000 0.198 144 K C -0.521 176.220 176.600 0.234 0.000 1.022 144 K CA -0.224 56.139 56.287 0.126 0.000 1.128 144 K CB -0.178 32.400 32.500 0.130 0.000 0.853 144 K HN 0.188 nan 8.250 nan 0.000 0.523 145 Y N 1.962 122.324 120.300 0.104 0.000 2.497 145 Y HA 0.003 4.554 4.550 0.002 0.000 0.334 145 Y C 1.187 177.158 175.900 0.119 0.000 1.199 145 Y CA 0.185 58.342 58.100 0.095 0.000 1.425 145 Y CB 0.335 38.835 38.460 0.066 0.000 1.291 145 Y HN 0.298 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.061 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496