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 3kgk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTLMVFDPA MXXXXXXXXX XXDQALVDFS TDVQWLKQSG VQIERFNLAQ DATA SEQUENCE QPMSFVQNEK VKAFIEASGA EGLPLLLLDG ETVMAGRYPK RAELARWFGI DATA SEQUENCE PLDKVGLAP 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 1.408 121.921 120.400 0.188 0.000 2.319 2 K HA 0.506 4.828 4.320 0.004 0.000 0.265 2 K C -0.805 175.967 176.600 0.287 0.000 1.000 2 K CA -0.042 56.353 56.287 0.181 0.000 0.943 2 K CB 0.564 33.130 32.500 0.110 0.000 0.950 2 K HN 0.671 nan 8.250 nan 0.000 0.485 3 T N 2.258 116.925 114.554 0.189 0.000 2.824 3 T HA 0.290 4.643 4.350 0.004 0.000 0.282 3 T C -1.046 173.764 174.700 0.184 0.000 0.993 3 T CA -0.712 61.522 62.100 0.222 0.000 0.967 3 T CB 0.934 69.884 68.868 0.137 0.000 0.960 3 T HN 0.248 nan 8.240 nan 0.000 0.441 4 L N 4.393 125.802 121.223 0.310 0.000 2.272 4 L HA 0.605 4.948 4.340 0.004 0.000 0.289 4 L C -0.624 176.359 176.870 0.188 0.000 1.032 4 L CA -0.254 54.719 54.840 0.223 0.000 0.810 4 L CB 0.607 42.909 42.059 0.405 0.000 1.205 4 L HN 0.649 nan 8.230 nan 0.000 0.422 5 M N 5.503 125.184 119.600 0.135 0.000 2.205 5 M HA 0.451 4.934 4.480 0.004 0.000 0.344 5 M C -1.039 175.280 176.300 0.032 0.000 1.085 5 M CA -0.743 54.624 55.300 0.111 0.000 1.001 5 M CB 1.774 34.471 32.600 0.163 0.000 1.626 5 M HN 0.265 nan 8.290 nan 0.000 0.442 6 V N 4.242 124.121 119.914 -0.059 0.000 2.357 6 V HA 0.394 4.517 4.120 0.004 0.000 0.284 6 V C -0.915 175.078 176.094 -0.169 0.000 1.018 6 V CA -0.484 61.829 62.300 0.021 0.000 0.841 6 V CB 0.976 32.938 31.823 0.231 0.000 0.991 6 V HN 0.585 nan 8.190 nan 0.000 0.437 7 F N 3.069 123.079 119.950 0.100 0.000 2.313 7 F HA 0.421 4.950 4.527 0.003 0.000 0.369 7 F C 0.723 176.688 175.800 0.275 0.000 1.109 7 F CA -0.530 57.521 58.000 0.085 0.000 1.132 7 F CB 0.629 39.462 39.000 -0.278 0.000 1.291 7 F HN 0.450 nan 8.300 nan 0.000 0.496 8 D N 5.090 125.783 120.400 0.490 0.000 2.264 8 D HA 0.222 4.865 4.640 0.004 0.000 0.249 8 D C -2.265 174.267 176.300 0.387 0.000 1.070 8 D CA -1.179 53.063 54.000 0.403 0.000 0.912 8 D CB 1.316 42.325 40.800 0.348 0.000 1.193 8 D HN 0.131 nan 8.370 nan 0.000 0.427 9 P HA 0.015 nan 4.420 nan 0.000 0.271 9 P C 0.258 177.628 177.300 0.116 0.000 1.233 9 P CA -0.193 63.001 63.100 0.156 0.000 0.789 9 P CB 0.596 32.377 31.700 0.135 0.000 0.951 10 A N 1.649 124.493 122.820 0.040 0.000 1.997 10 A HA -0.110 4.213 4.320 0.004 0.000 0.221 10 A C 0.962 178.579 177.584 0.056 0.000 1.172 10 A CA 1.830 53.883 52.037 0.027 0.000 0.645 10 A CB -0.695 18.301 19.000 -0.006 0.000 0.813 10 A HN 0.588 nan 8.150 nan 0.000 0.454 24 Q N 1.253 121.073 119.800 0.033 0.000 2.124 24 Q HA -0.002 4.340 4.340 0.004 0.000 0.202 24 Q C 2.136 178.159 176.000 0.038 0.000 0.977 24 Q CA 2.791 58.613 55.803 0.032 0.000 0.850 24 Q CB -0.511 28.247 28.738 0.033 0.000 0.901 24 Q HN 0.610 nan 8.270 nan 0.000 0.429 25 A N -0.066 122.784 122.820 0.051 0.000 1.908 25 A HA -0.167 4.155 4.320 0.004 0.000 0.218 25 A C 2.080 179.661 177.584 -0.004 0.000 1.181 25 A CA 1.494 53.570 52.037 0.064 0.000 0.627 25 A CB -0.741 18.331 19.000 0.121 0.000 0.818 25 A HN 0.447 nan 8.150 nan 0.000 0.445 26 L N -0.742 120.456 121.223 -0.042 0.000 2.056 26 L HA -0.135 4.208 4.340 0.004 0.000 0.207 26 L C 2.553 179.401 176.870 -0.036 0.000 1.078 26 L CA 0.944 55.713 54.840 -0.119 0.000 0.749 26 L CB -0.507 41.516 42.059 -0.060 0.000 0.901 26 L HN 0.249 nan 8.230 nan 0.000 0.433 27 V N -0.121 119.790 119.914 -0.005 0.000 2.287 27 V HA -0.320 3.802 4.120 0.004 0.000 0.248 27 V C 2.117 178.218 176.094 0.013 0.000 1.053 27 V CA 2.031 64.332 62.300 0.002 0.000 1.027 27 V CB -0.544 31.284 31.823 0.009 0.000 0.646 27 V HN 0.439 nan 8.190 nan 0.000 0.447 28 D N -0.680 119.742 120.400 0.036 0.000 2.117 28 D HA -0.178 4.465 4.640 0.004 0.000 0.197 28 D C 1.885 178.232 176.300 0.078 0.000 0.987 28 D CA 1.330 55.366 54.000 0.059 0.000 0.829 28 D CB -0.345 40.498 40.800 0.073 0.000 0.961 28 D HN 0.489 nan 8.370 nan 0.000 0.460 29 F N 1.277 121.174 119.950 -0.090 0.000 2.171 29 F HA -0.194 4.336 4.527 0.004 0.000 0.300 29 F C 2.401 178.159 175.800 -0.070 0.000 1.090 29 F CA 1.040 58.976 58.000 -0.107 0.000 1.293 29 F CB 0.146 38.950 39.000 -0.327 0.000 1.013 29 F HN -0.175 nan 8.300 nan 0.000 0.486 30 S N -0.379 115.229 115.700 -0.152 0.000 2.368 30 S HA -0.195 4.278 4.470 0.004 0.000 0.225 30 S C 1.918 176.415 174.600 -0.172 0.000 1.030 30 S CA 1.783 59.863 58.200 -0.201 0.000 0.999 30 S CB -0.591 62.552 63.200 -0.095 0.000 0.844 30 S HN 0.458 nan 8.310 nan 0.000 0.459 31 T N 2.269 116.777 114.554 -0.077 0.000 2.684 31 T HA -0.120 4.233 4.350 0.004 0.000 0.267 31 T C 1.398 176.140 174.700 0.070 0.000 1.036 31 T CA 1.508 63.607 62.100 -0.002 0.000 1.148 31 T CB -0.510 68.406 68.868 0.079 0.000 0.863 31 T HN 0.342 nan 8.240 nan 0.000 0.436 32 D N 0.698 121.107 120.400 0.017 0.000 2.144 32 D HA -0.037 4.605 4.640 0.004 0.000 0.200 32 D C 2.258 178.520 176.300 -0.064 0.000 0.978 32 D CA 0.557 54.582 54.000 0.041 0.000 0.833 32 D CB -0.569 40.233 40.800 0.005 0.000 0.961 32 D HN 0.200 nan 8.370 nan 0.000 0.470 33 V N 1.375 121.103 119.914 -0.309 0.000 2.392 33 V HA -0.236 3.887 4.120 0.004 0.000 0.249 33 V C 2.526 178.523 176.094 -0.161 0.000 1.059 33 V CA 1.428 63.544 62.300 -0.307 0.000 1.051 33 V CB -0.353 31.178 31.823 -0.487 0.000 0.658 33 V HN 0.153 nan 8.190 nan 0.000 0.455 34 Q N -1.226 118.485 119.800 -0.149 0.000 2.050 34 Q HA -0.232 4.111 4.340 0.004 0.000 0.202 34 Q C 2.052 177.973 176.000 -0.131 0.000 0.980 34 Q CA 2.044 57.746 55.803 -0.168 0.000 0.840 34 Q CB -0.533 28.066 28.738 -0.233 0.000 0.898 34 Q HN 0.782 nan 8.270 nan 0.000 0.424 35 W N 0.473 121.703 121.300 -0.116 0.000 2.335 35 W HA -0.162 4.502 4.660 0.007 0.000 0.311 35 W C 2.107 178.561 176.519 -0.108 0.000 1.213 35 W CA 0.413 57.701 57.345 -0.095 0.000 1.274 35 W CB -0.269 29.143 29.460 -0.078 0.000 1.148 35 W HN 0.116 nan 8.180 nan 0.000 0.498 36 L N 0.472 121.761 121.223 0.109 0.000 2.056 36 L HA -0.164 4.178 4.340 0.004 0.000 0.207 36 L C 2.123 178.919 176.870 -0.123 0.000 1.078 36 L CA 1.808 56.632 54.840 -0.027 0.000 0.749 36 L CB -1.460 40.560 42.059 -0.064 0.000 0.901 36 L HN 0.079 nan 8.230 nan 0.000 0.433 37 K N -0.362 119.962 120.400 -0.125 0.000 2.103 37 K HA -0.206 4.117 4.320 0.004 0.000 0.207 37 K C 1.949 178.483 176.600 -0.110 0.000 1.048 37 K CA 1.262 57.464 56.287 -0.141 0.000 0.930 37 K CB -0.043 32.380 32.500 -0.128 0.000 0.716 37 K HN 0.439 nan 8.250 nan 0.000 0.444 38 Q N 0.004 119.753 119.800 -0.085 0.000 2.436 38 Q HA -0.051 4.291 4.340 0.004 0.000 0.209 38 Q C 1.697 177.676 176.000 -0.035 0.000 0.965 38 Q CA 1.132 56.892 55.803 -0.070 0.000 0.910 38 Q CB 0.232 28.912 28.738 -0.098 0.000 0.980 38 Q HN 0.288 nan 8.270 nan 0.000 0.491 39 S N -1.360 114.324 115.700 -0.027 0.000 2.593 39 S HA 0.203 4.676 4.470 0.004 0.000 0.217 39 S C 1.269 175.836 174.600 -0.055 0.000 0.966 39 S CA 0.375 58.563 58.200 -0.019 0.000 0.914 39 S CB 0.589 63.790 63.200 0.003 0.000 0.776 39 S HN 0.445 nan 8.310 nan 0.000 0.523 40 G N -0.077 108.672 108.800 -0.086 0.000 2.154 40 G HA2 -0.172 3.790 3.960 0.004 0.000 0.186 40 G HA3 -0.172 3.790 3.960 0.004 0.000 0.186 40 G C -0.090 174.733 174.900 -0.128 0.000 1.000 40 G CA -0.134 44.916 45.100 -0.083 0.000 0.664 40 G HN 0.532 nan 8.290 nan 0.000 0.513 41 V N 0.929 120.702 119.914 -0.234 0.000 2.743 41 V HA 0.486 4.609 4.120 0.004 0.000 0.301 41 V C 0.567 176.482 176.094 -0.298 0.000 1.057 41 V CA -0.345 61.701 62.300 -0.424 0.000 1.006 41 V CB 1.700 32.976 31.823 -0.912 0.000 1.024 41 V HN 0.382 nan 8.190 nan 0.000 0.473 42 Q N 4.174 123.858 119.800 -0.193 0.000 2.368 42 Q HA 0.585 4.927 4.340 0.004 0.000 0.256 42 Q C -1.155 174.888 176.000 0.071 0.000 0.980 42 Q CA -0.041 55.748 55.803 -0.023 0.000 0.887 42 Q CB 1.525 30.301 28.738 0.063 0.000 1.221 42 Q HN 0.551 nan 8.270 nan 0.000 0.458 43 I N 2.260 122.842 120.570 0.021 0.000 2.466 43 I HA 0.303 4.476 4.170 0.004 0.000 0.289 43 I C -0.469 175.643 176.117 -0.008 0.000 1.026 43 I CA -0.550 60.798 61.300 0.080 0.000 1.078 43 I CB 1.995 40.036 38.000 0.068 0.000 1.249 43 I HN 0.476 nan 8.210 nan 0.000 0.429 44 E N 6.251 126.436 120.200 -0.025 0.000 2.222 44 E HA 0.608 4.960 4.350 0.004 0.000 0.267 44 E C -1.132 175.228 176.600 -0.400 0.000 0.884 44 E CA -1.035 55.227 56.400 -0.230 0.000 0.764 44 E CB 2.595 32.178 29.700 -0.194 0.000 1.169 44 E HN 0.440 nan 8.360 nan 0.000 0.413 45 R N 1.839 121.974 120.500 -0.607 0.000 2.711 45 R HA 0.631 4.974 4.340 0.004 0.000 0.284 45 R C -1.003 174.735 176.300 -0.936 0.000 0.968 45 R CA -0.740 55.045 56.100 -0.525 0.000 0.924 45 R CB 1.321 31.534 30.300 -0.145 0.000 1.162 45 R HN 0.371 nan 8.270 nan 0.000 0.465 46 F N 1.236 121.099 119.950 -0.144 0.000 2.574 46 F HA 0.358 4.887 4.527 0.003 0.000 0.313 46 F C 0.010 175.986 175.800 0.294 0.000 1.130 46 F CA -0.933 57.063 58.000 -0.007 0.000 0.936 46 F CB 1.821 40.673 39.000 -0.246 0.000 1.219 46 F HN 0.512 nan 8.300 nan 0.000 0.445 47 N N 2.820 121.837 118.700 0.529 0.000 2.312 47 N HA 0.424 5.167 4.740 0.004 0.000 0.296 47 N C -0.072 175.595 175.510 0.261 0.000 1.193 47 N CA -0.773 52.564 53.050 0.479 0.000 0.773 47 N CB 2.230 40.867 38.487 0.249 0.000 1.435 47 N HN 0.644 nan 8.380 nan 0.000 0.484 48 L N 0.326 121.424 121.223 -0.209 0.000 2.265 48 L HA -0.115 4.227 4.340 0.004 0.000 0.215 48 L C 2.469 179.264 176.870 -0.125 0.000 1.117 48 L CA 1.564 56.130 54.840 -0.457 0.000 0.782 48 L CB -0.372 41.353 42.059 -0.558 0.000 0.914 48 L HN 0.808 nan 8.230 nan 0.000 0.441 49 A N -0.806 122.000 122.820 -0.025 0.000 1.898 49 A HA -0.134 4.188 4.320 0.004 0.000 0.214 49 A C 2.128 179.741 177.584 0.048 0.000 1.183 49 A CA 1.031 53.075 52.037 0.012 0.000 0.622 49 A CB -0.086 18.927 19.000 0.022 0.000 0.824 49 A HN 0.461 nan 8.150 nan 0.000 0.444 50 Q N -1.853 118.000 119.800 0.088 0.000 2.378 50 Q HA 0.125 4.468 4.340 0.004 0.000 0.229 50 Q C 0.010 176.098 176.000 0.148 0.000 0.882 50 Q CA 0.408 56.271 55.803 0.100 0.000 0.936 50 Q CB 0.554 29.344 28.738 0.086 0.000 1.092 50 Q HN 0.557 nan 8.270 nan 0.000 0.535 51 Q N 0.001 119.940 119.800 0.233 0.000 2.506 51 Q HA 0.130 4.473 4.340 0.004 0.000 0.380 51 Q C -2.059 174.170 176.000 0.381 0.000 0.867 51 Q CA -1.249 54.747 55.803 0.321 0.000 1.093 51 Q CB 1.092 30.112 28.738 0.471 0.000 1.388 51 Q HN 0.085 nan 8.270 nan 0.000 0.400 52 P HA -0.173 nan 4.420 nan 0.000 0.218 52 P C 0.962 178.419 177.300 0.263 0.000 1.149 52 P CA 1.091 64.300 63.100 0.181 0.000 0.817 52 P CB 0.268 32.005 31.700 0.062 0.000 0.785 53 M N -0.266 119.455 119.600 0.202 0.000 2.374 53 M HA -0.031 4.452 4.480 0.004 0.000 0.264 53 M C 2.038 178.429 176.300 0.153 0.000 1.067 53 M CA 1.149 56.539 55.300 0.151 0.000 1.103 53 M CB -1.770 30.890 32.600 0.100 0.000 1.402 53 M HN -0.092 nan 8.290 nan 0.000 0.444 54 S N 0.294 116.113 115.700 0.198 0.000 2.419 54 S HA -0.080 4.392 4.470 0.004 0.000 0.233 54 S C 1.499 176.098 174.600 -0.002 0.000 1.016 54 S CA 1.033 59.260 58.200 0.045 0.000 0.974 54 S CB -0.385 62.767 63.200 -0.080 0.000 0.786 54 S HN 0.382 nan 8.310 nan 0.000 0.492 55 F N 0.439 120.414 119.950 0.042 0.000 2.710 55 F HA 0.122 4.651 4.527 0.004 0.000 0.298 55 F C 1.811 177.570 175.800 -0.068 0.000 1.137 55 F CA 0.138 58.118 58.000 -0.034 0.000 1.444 55 F CB -0.063 38.968 39.000 0.051 0.000 1.111 55 F HN 0.033 nan 8.300 nan 0.000 0.580 56 V N -1.514 118.475 119.914 0.126 0.000 2.922 56 V HA -0.065 4.057 4.120 0.004 0.000 0.242 56 V C 1.825 177.918 176.094 -0.002 0.000 1.094 56 V CA 0.816 63.149 62.300 0.055 0.000 1.106 56 V CB -0.319 31.542 31.823 0.063 0.000 0.799 56 V HN 0.157 nan 8.190 nan 0.000 0.474 57 Q N 0.462 120.254 119.800 -0.013 0.000 2.245 57 Q HA 0.024 4.366 4.340 0.004 0.000 0.201 57 Q C 1.126 177.077 176.000 -0.081 0.000 0.955 57 Q CA 0.449 56.230 55.803 -0.037 0.000 0.870 57 Q CB 0.096 28.820 28.738 -0.023 0.000 0.945 57 Q HN 0.507 nan 8.270 nan 0.000 0.461 58 N N 0.965 119.577 118.700 -0.146 0.000 2.408 58 N HA -0.043 4.700 4.740 0.004 0.000 0.257 58 N C 0.229 175.628 175.510 -0.184 0.000 1.064 58 N CA 0.185 53.113 53.050 -0.203 0.000 0.952 58 N CB 1.461 39.727 38.487 -0.367 0.000 1.093 58 N HN 0.023 nan 8.380 nan 0.000 0.490 59 E N 3.754 123.877 120.200 -0.128 0.000 2.077 59 E HA -0.138 4.215 4.350 0.004 0.000 0.193 59 E C 1.147 177.685 176.600 -0.104 0.000 0.989 59 E CA 1.722 58.066 56.400 -0.094 0.000 0.800 59 E CB 0.228 29.888 29.700 -0.067 0.000 0.746 59 E HN 0.595 nan 8.360 nan 0.000 0.452 60 K N -0.546 119.771 120.400 -0.137 0.000 2.097 60 K HA -0.070 4.252 4.320 0.004 0.000 0.205 60 K C 2.089 178.602 176.600 -0.145 0.000 1.050 60 K CA 1.244 57.456 56.287 -0.126 0.000 0.938 60 K CB -0.049 32.366 32.500 -0.142 0.000 0.718 60 K HN 0.033 nan 8.250 nan 0.000 0.442 61 V N 1.835 121.564 119.914 -0.309 0.000 2.307 61 V HA -0.254 3.868 4.120 0.004 0.000 0.245 61 V C 2.347 178.395 176.094 -0.077 0.000 1.045 61 V CA 1.667 63.753 62.300 -0.358 0.000 1.024 61 V CB -0.411 30.868 31.823 -0.907 0.000 0.651 61 V HN 0.318 nan 8.190 nan 0.000 0.449 62 K N 0.358 120.709 120.400 -0.081 0.000 2.032 62 K HA -0.214 4.108 4.320 0.004 0.000 0.209 62 K C 2.193 178.798 176.600 0.010 0.000 1.048 62 K CA 1.708 57.992 56.287 -0.006 0.000 0.927 62 K CB -0.361 32.126 32.500 -0.022 0.000 0.712 62 K HN 0.432 nan 8.250 nan 0.000 0.441 63 A N 0.506 123.325 122.820 -0.000 0.000 1.933 63 A HA -0.159 4.164 4.320 0.004 0.000 0.218 63 A C 1.996 179.597 177.584 0.028 0.000 1.175 63 A CA 1.316 53.356 52.037 0.005 0.000 0.628 63 A CB -0.763 18.237 19.000 -0.001 0.000 0.814 63 A HN 0.526 nan 8.150 nan 0.000 0.444 64 F N 0.750 120.657 119.950 -0.073 0.000 2.102 64 F HA -0.167 4.362 4.527 0.002 0.000 0.298 64 F C 1.974 177.758 175.800 -0.027 0.000 1.105 64 F CA 1.582 59.548 58.000 -0.056 0.000 1.239 64 F CB -0.037 38.916 39.000 -0.078 0.000 0.991 64 F HN 0.129 nan 8.300 nan 0.000 0.474 65 I N 0.791 121.394 120.570 0.056 0.000 2.208 65 I HA -0.295 3.877 4.170 0.004 0.000 0.245 65 I C 2.410 178.460 176.117 -0.111 0.000 1.097 65 I CA 1.711 63.001 61.300 -0.017 0.000 1.363 65 I CB -1.537 36.524 38.000 0.101 0.000 1.051 65 I HN 0.375 nan 8.210 nan 0.000 0.413 66 E N 0.860 121.012 120.200 -0.079 0.000 2.077 66 E HA -0.198 4.155 4.350 0.004 0.000 0.193 66 E C 2.274 178.799 176.600 -0.126 0.000 0.989 66 E CA 1.507 57.859 56.400 -0.081 0.000 0.800 66 E CB 0.126 29.796 29.700 -0.050 0.000 0.746 66 E HN 0.444 nan 8.360 nan 0.000 0.452 67 A N -0.016 122.698 122.820 -0.178 0.000 1.874 67 A HA -0.049 4.274 4.320 0.004 0.000 0.214 67 A C 2.245 179.673 177.584 -0.259 0.000 1.189 67 A CA 1.507 53.430 52.037 -0.189 0.000 0.615 67 A CB -0.352 18.549 19.000 -0.165 0.000 0.830 67 A HN 0.274 nan 8.150 nan 0.000 0.443 68 S N -1.837 113.585 115.700 -0.464 0.000 2.470 68 S HA 0.410 4.883 4.470 0.004 0.000 0.222 68 S C 0.907 175.323 174.600 -0.307 0.000 1.024 68 S CA 1.292 59.203 58.200 -0.483 0.000 0.931 68 S CB -0.358 62.244 63.200 -0.996 0.000 0.791 68 S HN 1.921 nan 8.310 nan 0.000 0.513 69 G N -0.054 108.585 108.800 -0.268 0.000 2.692 69 G HA2 0.077 4.039 3.960 0.004 0.000 0.686 69 G HA3 0.077 4.039 3.960 0.004 0.000 0.686 69 G C 0.550 175.393 174.900 -0.094 0.000 1.243 69 G CA -0.437 44.580 45.100 -0.139 0.000 0.782 69 G HN 0.779 nan 8.290 nan 0.000 0.625 70 A N 0.214 123.022 122.820 -0.021 0.000 2.024 70 A HA 0.034 4.357 4.320 0.004 0.000 0.220 70 A C 2.000 179.623 177.584 0.065 0.000 1.164 70 A CA 2.422 54.485 52.037 0.044 0.000 0.643 70 A CB -0.380 18.627 19.000 0.011 0.000 0.806 70 A HN 0.982 nan 8.150 nan 0.000 0.451 71 E N -0.384 119.831 120.200 0.025 0.000 2.401 71 E HA -0.017 4.335 4.350 0.004 0.000 0.199 71 E C 1.783 178.418 176.600 0.059 0.000 1.023 71 E CA 0.780 57.200 56.400 0.034 0.000 0.859 71 E CB -0.363 29.343 29.700 0.009 0.000 0.780 71 E HN 0.579 nan 8.360 nan 0.000 0.523 72 G N 0.092 108.934 108.800 0.071 0.000 2.813 72 G HA2 0.039 4.001 3.960 0.004 0.000 0.209 72 G HA3 0.039 4.001 3.960 0.004 0.000 0.209 72 G C 0.458 175.573 174.900 0.357 0.000 1.150 72 G CA -0.256 44.938 45.100 0.158 0.000 0.785 72 G HN 0.081 nan 8.290 nan 0.000 0.535 73 L N 1.525 122.937 121.223 0.316 0.000 2.473 73 L HA 0.226 4.568 4.340 0.004 0.000 0.268 73 L C -1.528 175.358 176.870 0.026 0.000 1.215 73 L CA -1.594 53.377 54.840 0.218 0.000 0.823 73 L CB 0.479 42.690 42.059 0.252 0.000 1.099 73 L HN 0.011 nan 8.230 nan 0.000 0.483 74 P HA 0.181 nan 4.420 nan 0.000 0.276 74 P C -1.149 176.023 177.300 -0.214 0.000 1.244 74 P CA -0.484 62.502 63.100 -0.190 0.000 0.801 74 P CB 1.449 32.773 31.700 -0.628 0.000 1.006 75 L N 2.609 123.731 121.223 -0.167 0.000 2.333 75 L HA 0.476 4.819 4.340 0.004 0.000 0.280 75 L C -1.330 175.487 176.870 -0.088 0.000 1.004 75 L CA -0.596 54.037 54.840 -0.345 0.000 0.820 75 L CB 1.014 42.683 42.059 -0.650 0.000 1.247 75 L HN 0.121 nan 8.230 nan 0.000 0.416 76 L N 6.112 127.255 121.223 -0.133 0.000 2.325 76 L HA 0.574 4.916 4.340 0.004 0.000 0.281 76 L C -0.882 175.904 176.870 -0.141 0.000 1.004 76 L CA -0.101 54.706 54.840 -0.053 0.000 0.823 76 L CB 1.693 43.739 42.059 -0.023 0.000 1.236 76 L HN 0.481 nan 8.230 nan 0.000 0.415 77 L N 4.450 125.640 121.223 -0.055 0.000 2.333 77 L HA 0.549 4.892 4.340 0.004 0.000 0.280 77 L C -0.929 175.857 176.870 -0.141 0.000 1.004 77 L CA -0.711 54.066 54.840 -0.106 0.000 0.820 77 L CB 2.010 44.070 42.059 0.002 0.000 1.247 77 L HN 0.376 nan 8.230 nan 0.000 0.416 78 L N 3.883 124.949 121.223 -0.261 0.000 2.294 78 L HA 0.436 4.779 4.340 0.004 0.000 0.283 78 L C -0.290 176.476 176.870 -0.173 0.000 1.015 78 L CA 0.299 54.972 54.840 -0.279 0.000 0.831 78 L CB 0.527 42.273 42.059 -0.523 0.000 1.217 78 L HN 0.514 nan 8.230 nan 0.000 0.420 79 D N 4.603 124.952 120.400 -0.085 0.000 2.708 79 D HA -0.202 4.440 4.640 0.004 0.000 0.236 79 D C 1.169 177.437 176.300 -0.054 0.000 1.146 79 D CA 1.544 55.516 54.000 -0.047 0.000 0.662 79 D CB -1.089 39.682 40.800 -0.047 0.000 1.059 79 D HN 1.169 nan 8.370 nan 0.000 0.428 80 G N -1.093 107.677 108.800 -0.049 0.000 2.179 80 G HA2 -0.328 3.635 3.960 0.004 0.000 0.260 80 G HA3 -0.328 3.635 3.960 0.004 0.000 0.260 80 G C 0.025 174.873 174.900 -0.087 0.000 0.977 80 G CA 0.436 45.503 45.100 -0.054 0.000 0.641 80 G HN 0.409 nan 8.290 nan 0.000 0.533 81 E N 1.096 121.226 120.200 -0.117 0.000 2.166 81 E HA 0.436 4.788 4.350 0.004 0.000 0.275 81 E C 0.098 176.585 176.600 -0.188 0.000 0.941 81 E CA -0.288 56.029 56.400 -0.139 0.000 0.784 81 E CB 1.223 30.840 29.700 -0.139 0.000 1.115 81 E HN 0.137 nan 8.360 nan 0.000 0.399 82 T N 1.713 116.166 114.554 -0.169 0.000 2.867 82 T HA 0.082 4.434 4.350 0.004 0.000 0.297 82 T C 1.315 175.871 174.700 -0.240 0.000 0.989 82 T CA 0.035 62.015 62.100 -0.199 0.000 1.159 82 T CB 0.284 69.059 68.868 -0.155 0.000 0.928 82 T HN 0.391 nan 8.240 nan 0.000 0.538 83 V N 0.914 120.627 119.914 -0.335 0.000 3.562 83 V HA 0.574 4.696 4.120 0.004 0.000 0.270 83 V C 0.064 176.064 176.094 -0.158 0.000 1.418 83 V CA -0.191 61.864 62.300 -0.409 0.000 1.033 83 V CB -0.163 31.029 31.823 -1.050 0.000 0.820 83 V HN 0.802 nan 8.190 nan 0.000 0.441 84 M N 0.586 120.112 119.600 -0.123 0.000 2.523 84 M HA 0.733 5.215 4.480 0.004 0.000 0.287 84 M C -2.310 173.928 176.300 -0.104 0.000 1.160 84 M CA 0.027 55.329 55.300 0.003 0.000 0.902 84 M CB 2.216 34.930 32.600 0.190 0.000 1.752 84 M HN 0.281 nan 8.290 nan 0.000 0.504 85 A N 2.190 124.963 122.820 -0.078 0.000 2.465 85 A HA 0.736 5.059 4.320 0.004 0.000 0.292 85 A C 0.259 177.838 177.584 -0.009 0.000 1.041 85 A CA 0.353 52.312 52.037 -0.129 0.000 0.718 85 A CB 1.193 20.096 19.000 -0.161 0.000 1.266 85 A HN 1.948 nan 8.150 nan 0.000 0.403 86 G N 1.469 110.248 108.800 -0.034 0.000 2.179 86 G HA2 -0.037 3.925 3.960 0.004 0.000 0.220 86 G HA3 -0.037 3.925 3.960 0.004 0.000 0.220 86 G C 0.115 174.973 174.900 -0.070 0.000 0.990 86 G CA 0.762 45.864 45.100 0.002 0.000 0.646 86 G HN 1.997 nan 8.290 nan 0.000 0.517 87 R N -1.826 118.580 120.500 -0.157 0.000 2.733 87 R HA 0.687 5.030 4.340 0.004 0.000 0.272 87 R C -1.168 174.933 176.300 -0.331 0.000 1.029 87 R CA -1.182 54.814 56.100 -0.175 0.000 0.888 87 R CB 0.573 30.856 30.300 -0.028 0.000 1.251 87 R HN 0.119 nan 8.270 nan 0.000 0.464 88 Y N 0.822 121.060 120.300 -0.104 0.000 2.335 88 Y HA 0.458 5.010 4.550 0.003 0.000 0.323 88 Y C -1.834 174.028 175.900 -0.064 0.000 1.224 88 Y CA -2.166 55.800 58.100 -0.224 0.000 1.241 88 Y CB 1.043 39.261 38.460 -0.404 0.000 1.235 88 Y HN 0.435 nan 8.280 nan 0.000 0.492 89 P HA 0.111 nan 4.420 nan 0.000 0.278 89 P C -0.857 176.518 177.300 0.125 0.000 1.238 89 P CA -0.586 62.561 63.100 0.077 0.000 0.794 89 P CB 1.091 32.759 31.700 -0.054 0.000 0.955 90 K N 2.050 122.459 120.400 0.016 0.000 2.180 90 K HA 0.102 4.425 4.320 0.004 0.000 0.251 90 K C 1.536 178.118 176.600 -0.029 0.000 1.014 90 K CA -0.251 56.044 56.287 0.014 0.000 0.913 90 K CB 0.511 32.995 32.500 -0.025 0.000 1.008 90 K HN 0.470 nan 8.250 nan 0.000 0.490 91 R N 0.961 121.448 120.500 -0.023 0.000 2.105 91 R HA -0.181 4.162 4.340 0.004 0.000 0.239 91 R C 1.821 178.061 176.300 -0.100 0.000 1.135 91 R CA 1.817 57.886 56.100 -0.053 0.000 0.967 91 R CB -0.189 30.053 30.300 -0.097 0.000 0.861 91 R HN 0.703 nan 8.270 nan 0.000 0.442 92 A N 0.641 123.390 122.820 -0.118 0.000 2.015 92 A HA -0.151 4.171 4.320 0.004 0.000 0.219 92 A C 1.783 179.252 177.584 -0.193 0.000 1.163 92 A CA 1.292 53.251 52.037 -0.130 0.000 0.646 92 A CB -0.233 18.701 19.000 -0.109 0.000 0.806 92 A HN 0.447 nan 8.150 nan 0.000 0.448 93 E N -0.121 119.911 120.200 -0.280 0.000 2.072 93 E HA -0.104 4.249 4.350 0.004 0.000 0.190 93 E C 1.899 178.002 176.600 -0.829 0.000 0.982 93 E CA 0.989 57.054 56.400 -0.558 0.000 0.803 93 E CB -0.283 29.061 29.700 -0.593 0.000 0.755 93 E HN 0.614 nan 8.360 nan 0.000 0.453 94 L N 0.861 121.783 121.223 -0.502 0.000 2.042 94 L HA -0.232 4.111 4.340 0.004 0.000 0.210 94 L C 2.628 179.554 176.870 0.094 0.000 1.076 94 L CA 1.195 55.955 54.840 -0.134 0.000 0.749 94 L CB -0.537 41.605 42.059 0.139 0.000 0.893 94 L HN 0.150 nan 8.230 nan 0.000 0.432 95 A N -0.078 122.749 122.820 0.011 0.000 1.908 95 A HA -0.267 4.055 4.320 0.004 0.000 0.218 95 A C 2.434 180.059 177.584 0.068 0.000 1.181 95 A CA 1.976 54.052 52.037 0.066 0.000 0.627 95 A CB -0.606 18.387 19.000 -0.011 0.000 0.818 95 A HN 0.367 nan 8.150 nan 0.000 0.445 96 R N -1.460 119.012 120.500 -0.047 0.000 2.073 96 R HA -0.177 4.165 4.340 0.004 0.000 0.234 96 R C 1.968 178.333 176.300 0.109 0.000 1.134 96 R CA 1.777 57.870 56.100 -0.010 0.000 0.952 96 R CB -0.322 29.931 30.300 -0.077 0.000 0.850 96 R HN 0.677 nan 8.270 nan 0.000 0.433 97 W N -0.133 121.148 121.300 -0.031 0.000 2.342 97 W HA -0.152 4.509 4.660 0.003 0.000 0.297 97 W C 1.733 178.115 176.519 -0.227 0.000 1.213 97 W CA 0.838 58.075 57.345 -0.180 0.000 1.251 97 W CB -0.817 28.441 29.460 -0.337 0.000 1.136 97 W HN 0.118 nan 8.180 nan 0.000 0.526 98 F N -0.235 119.864 119.950 0.248 0.000 2.765 98 F HA 0.330 4.860 4.527 0.005 0.000 0.302 98 F C 1.974 177.832 175.800 0.097 0.000 1.111 98 F CA 0.716 58.809 58.000 0.154 0.000 1.359 98 F CB -0.557 38.522 39.000 0.132 0.000 1.097 98 F HN 0.002 nan 8.300 nan 0.000 0.577 99 G N 1.548 110.485 108.800 0.229 0.000 2.273 99 G HA2 -0.268 3.694 3.960 0.004 0.000 0.280 99 G HA3 -0.268 3.694 3.960 0.004 0.000 0.280 99 G C 0.050 175.024 174.900 0.123 0.000 1.047 99 G CA -0.179 45.007 45.100 0.142 0.000 0.869 99 G HN 0.155 nan 8.290 nan 0.000 0.502 100 I N 0.573 121.222 120.570 0.131 0.000 2.331 100 I HA 0.277 4.449 4.170 0.004 0.000 0.292 100 I C -1.720 174.422 176.117 0.042 0.000 0.998 100 I CA -2.750 58.599 61.300 0.082 0.000 1.267 100 I CB 0.948 38.996 38.000 0.080 0.000 1.386 100 I HN -0.127 nan 8.210 nan 0.000 0.476 101 P HA 0.126 nan 4.420 nan 0.000 0.265 101 P C 1.174 178.463 177.300 -0.019 0.000 1.193 101 P CA -0.129 62.973 63.100 0.004 0.000 0.765 101 P CB 0.773 32.476 31.700 0.004 0.000 0.823 102 L N 1.999 123.199 121.223 -0.038 0.000 2.043 102 L HA -0.224 4.118 4.340 0.004 0.000 0.212 102 L C 1.855 178.666 176.870 -0.098 0.000 1.075 102 L CA 1.874 56.668 54.840 -0.076 0.000 0.752 102 L CB -0.792 41.220 42.059 -0.078 0.000 0.891 102 L HN 0.493 nan 8.230 nan 0.000 0.432 103 D N -0.170 120.191 120.400 -0.066 0.000 2.392 103 D HA -0.168 4.474 4.640 0.004 0.000 0.228 103 D C 1.493 177.770 176.300 -0.038 0.000 1.003 103 D CA 0.898 54.861 54.000 -0.061 0.000 0.917 103 D CB -0.136 40.644 40.800 -0.034 0.000 0.890 103 D HN 0.320 nan 8.370 nan 0.000 0.532 104 K N 0.006 120.391 120.400 -0.025 0.000 2.367 104 K HA 0.102 4.424 4.320 0.004 0.000 0.194 104 K C 0.974 177.608 176.600 0.057 0.000 1.027 104 K CA 0.397 56.699 56.287 0.024 0.000 1.075 104 K CB 1.383 33.900 32.500 0.028 0.000 0.845 104 K HN 0.179 nan 8.250 nan 0.000 0.529 105 V N -3.278 116.600 119.914 -0.061 0.000 2.909 105 V HA 0.456 4.579 4.120 0.004 0.000 0.362 105 V C 0.516 176.113 176.094 -0.828 0.000 1.356 105 V CA -0.114 62.100 62.300 -0.144 0.000 1.195 105 V CB 0.029 31.803 31.823 -0.081 0.000 1.256 105 V HN 0.278 nan 8.190 nan 0.000 0.567 106 G N 1.082 109.402 108.800 -0.800 0.000 2.160 106 G HA2 -0.230 3.732 3.960 0.004 0.000 0.251 106 G HA3 -0.230 3.732 3.960 0.004 0.000 0.251 106 G C -0.242 174.282 174.900 -0.627 0.000 1.008 106 G CA 0.808 45.281 45.100 -1.046 0.000 0.724 106 G HN 0.653 nan 8.290 nan 0.000 0.514 107 L N -0.517 120.463 121.223 -0.406 0.000 2.333 107 L HA 0.888 5.230 4.340 0.004 0.000 0.269 107 L C 0.395 177.168 176.870 -0.163 0.000 1.010 107 L CA -0.682 53.999 54.840 -0.265 0.000 0.818 107 L CB 2.192 44.108 42.059 -0.237 0.000 1.306 107 L HN 0.323 nan 8.230 nan 0.000 0.430 108 A N 1.839 124.585 122.820 -0.122 0.000 2.401 108 A HA 0.917 5.240 4.320 0.004 0.000 0.310 108 A C -2.336 175.206 177.584 -0.069 0.000 1.075 108 A CA -1.076 50.911 52.037 -0.082 0.000 0.746 108 A CB 0.763 19.723 19.000 -0.066 0.000 1.277 108 A HN 0.590 nan 8.150 nan 0.000 0.425 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 109 P CB 0.000 31.680 31.700 -0.034 0.000 0.726