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 3knl_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.568 174.600 -0.054 0.000 1.055 4 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 4 S CB 0.000 63.201 63.200 0.001 0.000 0.593 5 L N 2.727 123.923 121.223 -0.045 0.000 1.794 5 L HA -0.063 4.277 4.340 0.000 0.000 0.658 5 L C -0.241 176.650 176.870 0.036 0.000 1.026 5 L CA 0.620 55.446 54.840 -0.023 0.000 1.368 5 L CB -0.349 41.667 42.059 -0.071 0.000 2.176 5 L HN 0.470 nan 8.230 nan 0.000 1.022 6 K N 1.734 122.150 120.400 0.026 0.000 2.455 6 K HA 0.339 4.659 4.320 0.000 0.000 0.206 6 K C 0.104 176.723 176.600 0.032 0.000 1.027 6 K CA -0.122 56.184 56.287 0.032 0.000 1.113 6 K CB 0.518 33.030 32.500 0.020 0.000 0.850 6 K HN 0.448 nan 8.250 nan 0.000 0.503 7 K N 0.392 120.815 120.400 0.038 0.000 3.200 7 K HA 0.482 4.802 4.320 0.000 0.000 0.179 7 K C -0.705 175.926 176.600 0.051 0.000 1.153 7 K CA 0.080 56.389 56.287 0.036 0.000 0.836 7 K CB 1.314 33.828 32.500 0.025 0.000 1.051 7 K HN 0.408 nan 8.250 nan 0.000 0.594 8 G N -1.377 107.465 108.800 0.070 0.000 2.352 8 G HA2 0.251 4.211 3.960 0.000 0.000 0.283 8 G HA3 0.251 4.211 3.960 0.000 0.000 0.283 8 G C -1.034 173.947 174.900 0.135 0.000 1.308 8 G CA -0.321 44.838 45.100 0.098 0.000 0.892 8 G HN 0.066 nan 8.290 nan 0.000 0.504 9 V N 0.188 120.210 119.914 0.180 0.000 4.095 9 V HA 0.155 4.275 4.120 0.000 0.000 0.341 9 V C 1.143 177.245 176.094 0.014 0.000 1.692 9 V CA 0.968 63.348 62.300 0.132 0.000 1.448 9 V CB -0.577 31.241 31.823 -0.008 0.000 1.023 9 V HN 2.107 nan 8.190 nan 0.000 0.431 10 F N -0.255 119.700 119.950 0.009 0.000 3.077 10 F HA -0.277 4.250 4.527 -0.000 0.000 0.267 10 F C 0.383 176.187 175.800 0.007 0.000 0.931 10 F CA 0.871 58.879 58.000 0.012 0.000 0.881 10 F CB -2.047 36.965 39.000 0.020 0.000 0.969 10 F HN 0.160 nan 8.300 nan 0.000 0.608 11 V N 3.051 122.764 119.914 -0.335 0.000 2.399 11 V HA 0.007 4.127 4.120 0.000 0.000 0.245 11 V C 0.804 176.785 176.094 -0.188 0.000 1.089 11 V CA -0.016 62.079 62.300 -0.341 0.000 1.196 11 V CB -1.003 30.656 31.823 -0.274 0.000 1.221 11 V HN 0.382 nan 8.190 nan 0.000 0.482 12 D N 4.833 125.140 120.400 -0.156 0.000 3.988 12 D HA -0.156 4.484 4.640 0.000 0.000 0.201 12 D C 1.031 177.169 176.300 -0.270 0.000 1.147 12 D CA 0.904 54.806 54.000 -0.165 0.000 0.749 12 D CB 0.539 41.205 40.800 -0.225 0.000 1.190 12 D HN 0.720 nan 8.370 nan 0.000 0.621 13 D N 0.897 121.222 120.400 -0.124 0.000 2.178 13 D HA -0.177 4.463 4.640 0.000 0.000 0.201 13 D C 1.729 177.980 176.300 -0.081 0.000 0.980 13 D CA 0.913 54.862 54.000 -0.084 0.000 0.842 13 D CB 0.021 40.821 40.800 -0.001 0.000 0.948 13 D HN 0.626 nan 8.370 nan 0.000 0.472 14 H N -0.193 118.883 119.070 0.011 0.000 2.566 14 H HA -0.075 4.481 4.556 -0.000 0.000 0.285 14 H C 1.732 177.062 175.328 0.004 0.000 1.041 14 H CA 0.393 56.449 56.048 0.013 0.000 1.207 14 H CB -0.159 29.621 29.762 0.031 0.000 1.353 14 H HN 0.217 nan 8.280 nan 0.000 0.604 15 L N 0.377 121.456 121.223 -0.239 0.000 2.121 15 L HA -0.076 4.264 4.340 0.000 0.000 0.200 15 L C 2.523 179.325 176.870 -0.113 0.000 1.077 15 L CA 0.395 55.131 54.840 -0.174 0.000 0.766 15 L CB -0.541 41.374 42.059 -0.240 0.000 0.931 15 L HN 0.224 nan 8.230 nan 0.000 0.452 16 L N 0.421 121.579 121.223 -0.109 0.000 1.997 16 L HA -0.294 4.046 4.340 0.000 0.000 0.216 16 L C 2.505 179.348 176.870 -0.046 0.000 1.074 16 L CA 1.800 56.596 54.840 -0.073 0.000 0.763 16 L CB -1.352 40.671 42.059 -0.060 0.000 0.890 16 L HN 0.437 nan 8.230 nan 0.000 0.434 17 E N -0.108 120.077 120.200 -0.026 0.000 2.108 17 E HA -0.329 4.021 4.350 0.000 0.000 0.203 17 E C 2.180 178.771 176.600 -0.015 0.000 1.022 17 E CA 2.200 58.596 56.400 -0.008 0.000 0.823 17 E CB 0.090 29.798 29.700 0.014 0.000 0.744 17 E HN 0.180 nan 8.360 nan 0.000 0.456 18 K N 0.074 120.459 120.400 -0.025 0.000 2.116 18 K HA -0.040 4.280 4.320 0.000 0.000 0.203 18 K C 1.748 178.303 176.600 -0.073 0.000 1.052 18 K CA 1.076 57.339 56.287 -0.040 0.000 0.952 18 K CB -0.108 32.368 32.500 -0.041 0.000 0.729 18 K HN 0.066 nan 8.250 nan 0.000 0.446 19 V N 1.226 121.078 119.914 -0.104 0.000 3.380 19 V HA 0.000 4.120 4.120 0.000 0.000 0.268 19 V C 1.442 177.526 176.094 -0.018 0.000 1.168 19 V CA 0.925 63.146 62.300 -0.132 0.000 1.156 19 V CB -0.417 31.303 31.823 -0.172 0.000 0.785 19 V HN 0.207 nan 8.190 nan 0.000 0.487 20 L N -1.044 120.169 121.223 -0.017 0.000 2.766 20 L HA 0.332 4.672 4.340 0.000 0.000 0.242 20 L C 1.463 178.335 176.870 0.004 0.000 1.136 20 L CA 0.329 55.170 54.840 0.001 0.000 0.933 20 L CB 0.187 42.240 42.059 -0.008 0.000 1.241 20 L HN 0.263 nan 8.230 nan 0.000 0.522 21 E N -0.474 119.728 120.200 0.002 0.000 2.572 21 E HA 0.145 4.495 4.350 0.000 0.000 0.220 21 E C 1.507 178.113 176.600 0.011 0.000 0.945 21 E CA -0.150 56.253 56.400 0.004 0.000 1.070 21 E CB 0.916 30.616 29.700 -0.000 0.000 1.090 21 E HN 0.155 nan 8.360 nan 0.000 0.506 22 L N 1.335 122.570 121.223 0.020 0.000 2.513 22 L HA 0.095 4.435 4.340 0.000 0.000 0.222 22 L C 1.552 178.464 176.870 0.070 0.000 1.096 22 L CA 1.030 55.895 54.840 0.043 0.000 0.857 22 L CB -0.186 41.898 42.059 0.042 0.000 1.026 22 L HN 0.191 nan 8.230 nan 0.000 0.469 23 N N 0.405 119.142 118.700 0.062 0.000 2.395 23 N HA -0.045 4.695 4.740 0.000 0.000 0.175 23 N C 1.044 176.564 175.510 0.017 0.000 1.029 23 N CA 0.732 53.807 53.050 0.042 0.000 0.897 23 N CB -0.210 38.301 38.487 0.040 0.000 0.991 23 N HN 0.039 nan 8.380 nan 0.000 0.441 24 A N 0.873 123.703 122.820 0.016 0.000 3.051 24 A HA 0.234 4.554 4.320 0.000 0.000 0.275 24 A C -0.072 177.516 177.584 0.007 0.000 1.900 24 A CA -0.120 51.921 52.037 0.008 0.000 1.496 24 A CB -0.771 18.232 19.000 0.006 0.000 1.013 24 A HN 0.308 nan 8.150 nan 0.000 0.611 25 K N -0.298 120.105 120.400 0.004 0.000 3.081 25 K HA -0.119 4.201 4.320 0.000 0.000 0.236 25 K C 0.445 177.047 176.600 0.002 0.000 1.342 25 K CA 0.567 56.855 56.287 0.002 0.000 0.727 25 K CB -2.242 30.260 32.500 0.003 0.000 2.109 25 K HN 1.970 nan 8.250 nan 0.000 0.552 26 G N 1.617 110.418 108.800 0.001 0.000 2.696 26 G HA2 -0.193 3.767 3.960 0.000 0.000 0.342 26 G HA3 -0.193 3.767 3.960 0.000 0.000 0.342 26 G C 0.218 175.120 174.900 0.003 0.000 0.100 26 G CA 1.366 46.463 45.100 -0.004 0.000 1.213 26 G HN 0.471 nan 8.290 nan 0.000 0.552 27 E N 1.271 121.484 120.200 0.021 0.000 2.604 27 E HA 0.553 4.903 4.350 0.000 0.000 0.201 27 E C 1.371 177.991 176.600 0.032 0.000 0.728 27 E CA -0.829 55.584 56.400 0.022 0.000 1.030 27 E CB 0.647 30.362 29.700 0.024 0.000 1.759 27 E HN 0.268 nan 8.360 nan 0.000 0.377 28 K N 0.035 120.455 120.400 0.033 0.000 2.764 28 K HA 0.081 4.401 4.320 0.000 0.000 0.324 28 K C 0.791 177.437 176.600 0.076 0.000 1.041 28 K CA 0.940 57.249 56.287 0.038 0.000 1.188 28 K CB -0.128 32.385 32.500 0.023 0.000 1.312 28 K HN 0.461 nan 8.250 nan 0.000 0.525 29 R N -1.377 119.153 120.500 0.051 0.000 5.157 29 R HA 0.143 4.483 4.340 0.000 0.000 0.038 29 R C 0.390 176.672 176.300 -0.030 0.000 0.793 29 R CA -0.171 55.952 56.100 0.039 0.000 1.875 29 R CB -0.893 29.482 30.300 0.125 0.000 1.170 29 R HN 0.296 nan 8.270 nan 0.000 0.436 30 L N 3.153 124.362 121.223 -0.024 0.000 4.290 30 L HA -0.117 4.223 4.340 0.000 0.000 0.486 30 L C -0.466 176.353 176.870 -0.085 0.000 1.070 30 L CA 0.512 55.324 54.840 -0.046 0.000 0.688 30 L CB -0.390 41.651 42.059 -0.030 0.000 1.627 30 L HN 0.491 nan 8.230 nan 0.000 0.782 31 I N 2.590 123.092 120.570 -0.113 0.000 2.294 31 I HA 0.137 4.307 4.170 0.000 0.000 0.295 31 I C 0.364 176.374 176.117 -0.178 0.000 1.098 31 I CA -0.485 60.732 61.300 -0.139 0.000 1.277 31 I CB 0.043 37.938 38.000 -0.175 0.000 1.434 31 I HN 0.177 nan 8.210 nan 0.000 0.498 32 K N 6.192 126.447 120.400 -0.242 0.000 2.312 32 K HA 0.305 4.625 4.320 0.000 0.000 0.287 32 K C -0.122 176.184 176.600 -0.489 0.000 1.062 32 K CA -0.305 55.691 56.287 -0.485 0.000 0.934 32 K CB 1.445 33.540 32.500 -0.676 0.000 1.027 32 K HN 0.624 nan 8.250 nan 0.000 0.478 33 T N 0.662 114.922 114.554 -0.491 0.000 2.804 33 T HA 0.461 4.811 4.350 0.000 0.000 0.290 33 T C -0.739 173.802 174.700 -0.266 0.000 1.099 33 T CA -0.674 61.302 62.100 -0.208 0.000 1.011 33 T CB 0.979 69.874 68.868 0.046 0.000 1.291 33 T HN 0.753 nan 8.240 nan 0.000 0.523 34 W N 0.955 122.375 121.300 0.201 0.000 2.304 34 W HA 0.198 4.858 4.660 -0.000 0.000 0.326 34 W C 1.299 177.934 176.519 0.194 0.000 0.920 34 W CA -0.147 57.321 57.345 0.204 0.000 1.518 34 W CB 0.131 29.661 29.460 0.118 0.000 1.112 34 W HN 0.792 nan 8.180 nan 0.000 0.528 35 S N 1.177 117.104 115.700 0.377 0.000 2.930 35 S HA -0.016 4.454 4.470 0.000 0.000 0.257 35 S C 1.383 176.082 174.600 0.165 0.000 1.208 35 S CA -0.312 58.036 58.200 0.247 0.000 1.233 35 S CB -0.669 62.586 63.200 0.090 0.000 0.900 35 S HN 0.394 nan 8.310 nan 0.000 0.472 36 R N 0.808 121.425 120.500 0.195 0.000 2.377 36 R HA -0.035 4.305 4.340 0.000 0.000 0.207 36 R C 0.939 177.333 176.300 0.157 0.000 1.075 36 R CA 0.755 56.949 56.100 0.157 0.000 1.035 36 R CB -0.611 29.784 30.300 0.158 0.000 0.857 36 R HN 0.547 nan 8.270 nan 0.000 0.475 37 R N 0.427 121.033 120.500 0.177 0.000 2.552 37 R HA 0.198 4.538 4.340 0.000 0.000 0.314 37 R C -0.353 176.093 176.300 0.242 0.000 1.041 37 R CA -0.141 56.094 56.100 0.226 0.000 1.076 37 R CB 0.373 30.806 30.300 0.221 0.000 1.290 37 R HN 0.210 nan 8.270 nan 0.000 0.563 38 S N -1.254 114.483 115.700 0.062 0.000 2.648 38 S HA 0.603 5.073 4.470 0.000 0.000 0.305 38 S C -0.203 174.217 174.600 -0.300 0.000 1.094 38 S CA -0.791 57.285 58.200 -0.207 0.000 0.983 38 S CB 1.812 64.910 63.200 -0.170 0.000 1.101 38 S HN 0.077 nan 8.310 nan 0.000 0.514 39 T N 1.754 115.972 114.554 -0.559 0.000 2.875 39 T HA 0.456 4.806 4.350 0.000 0.000 0.284 39 T C 0.200 174.794 174.700 -0.176 0.000 0.995 39 T CA -0.532 61.363 62.100 -0.341 0.000 1.060 39 T CB 0.335 68.945 68.868 -0.431 0.000 0.967 39 T HN 0.553 nan 8.240 nan 0.000 0.476 40 I N 2.713 123.241 120.570 -0.069 0.000 2.496 40 I HA 0.202 4.372 4.170 0.000 0.000 0.285 40 I C -0.004 176.074 176.117 -0.065 0.000 1.080 40 I CA -0.353 60.918 61.300 -0.048 0.000 1.404 40 I CB 0.635 38.638 38.000 0.006 0.000 1.403 40 I HN 0.235 nan 8.210 nan 0.000 0.539 41 V N 7.828 127.702 119.914 -0.067 0.000 2.732 41 V HA 0.340 4.460 4.120 0.000 0.000 0.310 41 V C -2.133 173.936 176.094 -0.041 0.000 1.053 41 V CA -1.980 60.285 62.300 -0.058 0.000 0.957 41 V CB 1.592 33.377 31.823 -0.064 0.000 1.018 41 V HN 0.594 nan 8.190 nan 0.000 0.452 42 P HA 0.011 nan 4.420 nan 0.000 0.264 42 P C 0.408 177.691 177.300 -0.028 0.000 1.179 42 P CA 0.559 63.640 63.100 -0.031 0.000 0.763 42 P CB 0.196 31.880 31.700 -0.026 0.000 0.806 43 E N 0.283 120.462 120.200 -0.034 0.000 3.170 43 E HA -0.235 4.115 4.350 0.000 0.000 0.284 43 E C 0.466 177.040 176.600 -0.043 0.000 0.967 43 E CA 0.808 57.182 56.400 -0.043 0.000 0.919 43 E CB -1.065 28.615 29.700 -0.033 0.000 1.469 43 E HN 0.371 nan 8.360 nan 0.000 0.444 44 M N -0.598 118.989 119.600 -0.021 0.000 2.495 44 M HA 0.032 4.512 4.480 0.000 0.000 0.237 44 M C 1.075 177.368 176.300 -0.012 0.000 1.131 44 M CA 0.261 55.604 55.300 0.073 0.000 1.032 44 M CB -0.043 32.584 32.600 0.045 0.000 1.513 44 M HN 0.121 nan 8.290 nan 0.000 0.488 45 V N -1.677 118.161 119.914 -0.126 0.000 3.803 45 V HA 0.420 4.540 4.120 0.000 0.000 0.300 45 V C 1.619 177.495 176.094 -0.363 0.000 1.111 45 V CA 0.113 62.286 62.300 -0.212 0.000 1.189 45 V CB -1.029 30.724 31.823 -0.117 0.000 1.118 45 V HN 0.664 nan 8.190 nan 0.000 0.486 46 G N -0.952 107.601 108.800 -0.412 0.000 2.530 46 G HA2 -0.293 3.667 3.960 0.000 0.000 0.247 46 G HA3 -0.293 3.667 3.960 0.000 0.000 0.247 46 G C 0.504 175.127 174.900 -0.462 0.000 1.067 46 G CA 0.841 45.721 45.100 -0.366 0.000 0.650 46 G HN 1.210 nan 8.290 nan 0.000 0.531 47 H N 0.790 119.641 119.070 -0.365 0.000 2.190 47 H HA 0.427 4.983 4.556 -0.000 0.000 0.357 47 H C 1.008 176.129 175.328 -0.345 0.000 1.993 47 H CA 1.483 57.366 56.048 -0.276 0.000 1.395 47 H CB -0.004 29.630 29.762 -0.214 0.000 1.620 47 H HN 0.606 nan 8.280 nan 0.000 0.530 48 T N -0.596 113.941 114.554 -0.028 0.000 3.901 48 T HA 0.227 4.577 4.350 0.000 0.000 0.222 48 T C -0.293 174.379 174.700 -0.047 0.000 0.853 48 T CA -0.626 61.444 62.100 -0.051 0.000 1.576 48 T CB -1.131 67.752 68.868 0.025 0.000 0.787 48 T HN 0.137 nan 8.240 nan 0.000 0.612 49 I N 1.999 122.521 120.570 -0.081 0.000 2.752 49 I HA 0.465 4.635 4.170 0.000 0.000 0.287 49 I C 1.022 177.104 176.117 -0.059 0.000 1.188 49 I CA -0.149 61.094 61.300 -0.094 0.000 1.427 49 I CB 0.329 38.264 38.000 -0.109 0.000 1.365 49 I HN 0.690 nan 8.210 nan 0.000 0.585 50 A N 6.795 129.567 122.820 -0.079 0.000 2.478 50 A HA 0.598 4.918 4.320 0.000 0.000 0.327 50 A C -0.280 177.305 177.584 0.002 0.000 1.431 50 A CA -0.547 51.467 52.037 -0.040 0.000 1.014 50 A CB -0.212 18.734 19.000 -0.091 0.000 1.143 50 A HN 0.469 nan 8.150 nan 0.000 0.532 51 V N 2.680 122.628 119.914 0.057 0.000 2.607 51 V HA 0.153 4.273 4.120 0.000 0.000 0.289 51 V C -0.144 176.025 176.094 0.126 0.000 1.053 51 V CA -0.320 62.034 62.300 0.089 0.000 0.996 51 V CB 0.879 32.753 31.823 0.085 0.000 0.995 51 V HN 0.735 nan 8.190 nan 0.000 0.476 52 Y N 4.833 125.085 120.300 -0.081 0.000 2.310 52 Y HA 0.347 4.897 4.550 0.000 0.000 0.326 52 Y C 1.145 176.994 175.900 -0.084 0.000 1.151 52 Y CA -0.889 57.056 58.100 -0.258 0.000 1.195 52 Y CB 1.312 39.495 38.460 -0.461 0.000 1.210 52 Y HN 0.759 nan 8.280 nan 0.000 0.483 53 N N 2.034 120.453 118.700 -0.469 0.000 2.197 53 N HA 0.215 4.955 4.740 0.000 0.000 0.228 53 N C 0.784 176.092 175.510 -0.336 0.000 1.212 53 N CA 0.528 53.419 53.050 -0.266 0.000 0.883 53 N CB 0.921 39.291 38.487 -0.196 0.000 1.107 53 N HN 0.917 nan 8.380 nan 0.000 0.519 54 G N 0.813 109.217 108.800 -0.660 0.000 2.184 54 G HA2 -0.279 3.681 3.960 0.000 0.000 0.206 54 G HA3 -0.279 3.681 3.960 0.000 0.000 0.206 54 G C 0.524 175.170 174.900 -0.423 0.000 0.995 54 G CA 0.478 45.403 45.100 -0.291 0.000 0.651 54 G HN 0.518 nan 8.290 nan 0.000 0.511 55 K N -0.277 119.595 120.400 -0.880 0.000 2.770 55 K HA 0.232 4.552 4.320 0.000 0.000 0.195 55 K C 0.552 176.895 176.600 -0.428 0.000 1.515 55 K CA 0.956 56.993 56.287 -0.416 0.000 1.199 55 K CB 0.387 32.755 32.500 -0.220 0.000 1.681 55 K HN 0.619 nan 8.250 nan 0.000 0.586 56 Q N -0.364 119.026 119.800 -0.683 0.000 2.511 56 Q HA 0.330 4.670 4.340 0.000 0.000 0.289 56 Q C -1.302 174.504 176.000 -0.324 0.000 1.021 56 Q CA -1.022 54.599 55.803 -0.303 0.000 0.785 56 Q CB 1.299 29.970 28.738 -0.111 0.000 1.472 56 Q HN 0.056 nan 8.270 nan 0.000 0.411 57 H N 1.008 120.127 119.070 0.081 0.000 2.821 57 H HA 0.221 4.777 4.556 0.000 0.000 0.262 57 H C -0.600 174.718 175.328 -0.017 0.000 1.402 57 H CA -0.259 55.806 56.048 0.028 0.000 1.293 57 H CB 0.976 30.718 29.762 -0.033 0.000 1.533 57 H HN 0.397 nan 8.280 nan 0.000 0.528 58 V N 6.759 126.704 119.914 0.051 0.000 2.421 58 V HA 0.097 4.217 4.120 0.000 0.000 0.271 58 V C -1.948 174.176 176.094 0.050 0.000 1.031 58 V CA -1.380 60.944 62.300 0.039 0.000 1.032 58 V CB 0.721 32.556 31.823 0.019 0.000 1.009 58 V HN 0.484 nan 8.190 nan 0.000 0.477 59 P HA 0.082 nan 4.420 nan 0.000 0.267 59 P C -0.712 176.614 177.300 0.043 0.000 1.209 59 P CA 0.396 63.517 63.100 0.035 0.000 0.763 59 P CB 1.381 33.102 31.700 0.034 0.000 0.816 60 V N 5.837 125.767 119.914 0.027 0.000 2.444 60 V HA 0.159 4.279 4.120 0.000 0.000 0.294 60 V C 0.934 177.021 176.094 -0.011 0.000 1.022 60 V CA -0.691 61.618 62.300 0.015 0.000 0.850 60 V CB 1.108 32.931 31.823 0.000 0.000 0.992 60 V HN 0.482 nan 8.190 nan 0.000 0.426 61 Y N 7.116 127.360 120.300 -0.094 0.000 2.016 61 Y HA 0.013 4.563 4.550 -0.000 0.000 0.224 61 Y C 0.895 176.731 175.900 -0.107 0.000 1.030 61 Y CA 2.474 60.522 58.100 -0.086 0.000 1.010 61 Y CB 0.113 38.523 38.460 -0.084 0.000 0.939 61 Y HN 0.755 nan 8.280 nan 0.000 0.514 62 I N -0.251 120.145 120.570 -0.291 0.000 6.144 62 I HA -0.072 4.098 4.170 0.000 0.000 0.312 62 I C -0.868 175.072 176.117 -0.295 0.000 1.821 62 I CA 0.807 61.895 61.300 -0.353 0.000 2.037 62 I CB -1.016 36.779 38.000 -0.342 0.000 3.444 62 I HN 0.640 nan 8.210 nan 0.000 0.169 63 T N 4.659 119.210 114.554 -0.005 0.000 2.907 63 T HA 0.563 4.913 4.350 0.000 0.000 0.290 63 T C 1.122 175.838 174.700 0.027 0.000 1.066 63 T CA 0.160 62.325 62.100 0.108 0.000 1.012 63 T CB 1.431 70.436 68.868 0.227 0.000 1.184 63 T HN 0.698 nan 8.240 nan 0.000 0.522 64 E N 1.493 121.712 120.200 0.032 0.000 2.352 64 E HA -0.286 4.064 4.350 0.000 0.000 0.203 64 E C 1.032 177.643 176.600 0.019 0.000 1.024 64 E CA 1.890 58.297 56.400 0.012 0.000 0.842 64 E CB -0.333 29.376 29.700 0.014 0.000 0.753 64 E HN 0.535 nan 8.360 nan 0.000 0.508 65 N N 1.643 120.370 118.700 0.045 0.000 2.083 65 N HA -0.061 4.679 4.740 0.000 0.000 0.190 65 N C 0.995 176.561 175.510 0.093 0.000 1.047 65 N CA 1.599 54.695 53.050 0.076 0.000 0.845 65 N CB -0.257 38.298 38.487 0.113 0.000 1.025 65 N HN 0.309 nan 8.380 nan 0.000 0.428 66 M N 1.177 120.844 119.600 0.111 0.000 3.452 66 M HA 0.093 4.573 4.480 0.000 0.000 0.210 66 M C -0.217 176.110 176.300 0.046 0.000 1.646 66 M CA 0.359 55.763 55.300 0.173 0.000 1.720 66 M CB -0.546 31.976 32.600 -0.130 0.000 1.239 66 M HN -0.076 nan 8.290 nan 0.000 0.530 67 V N 1.688 121.577 119.914 -0.042 0.000 2.784 67 V HA 0.133 4.253 4.120 0.000 0.000 0.231 67 V C 2.465 178.493 176.094 -0.110 0.000 1.128 67 V CA 1.640 63.897 62.300 -0.071 0.000 1.178 67 V CB -0.699 31.083 31.823 -0.070 0.000 0.943 67 V HN 0.738 nan 8.190 nan 0.000 0.500 68 G N 0.707 109.368 108.800 -0.231 0.000 2.491 68 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 68 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 68 G C 0.763 175.613 174.900 -0.083 0.000 1.180 68 G CA 0.887 45.877 45.100 -0.184 0.000 0.774 68 G HN 0.566 nan 8.290 nan 0.000 0.562 69 H N 0.547 119.688 119.070 0.118 0.000 2.942 69 H HA 0.134 4.690 4.556 0.000 0.000 0.384 69 H C 0.453 175.866 175.328 0.140 0.000 1.438 69 H CA 0.406 56.536 56.048 0.138 0.000 1.453 69 H CB 0.218 30.097 29.762 0.195 0.000 1.451 69 H HN 0.145 nan 8.280 nan 0.000 0.604 70 K N 0.818 121.394 120.400 0.293 0.000 2.185 70 K HA 0.300 4.620 4.320 0.000 0.000 0.240 70 K C 0.952 177.702 176.600 0.251 0.000 0.983 70 K CA -0.824 55.584 56.287 0.201 0.000 0.873 70 K CB 1.064 33.675 32.500 0.184 0.000 1.118 70 K HN 0.408 nan 8.250 nan 0.000 0.441 71 L N 1.615 122.944 121.223 0.178 0.000 2.777 71 L HA 0.112 4.452 4.340 0.000 0.000 0.244 71 L C 1.086 178.063 176.870 0.178 0.000 1.235 71 L CA 0.198 55.156 54.840 0.195 0.000 1.062 71 L CB -0.418 41.697 42.059 0.093 0.000 1.340 71 L HN 0.877 nan 8.230 nan 0.000 0.439 72 G N -1.355 107.541 108.800 0.160 0.000 2.695 72 G HA2 0.013 3.973 3.960 0.000 0.000 0.205 72 G HA3 0.013 3.973 3.960 0.000 0.000 0.205 72 G C 1.063 175.979 174.900 0.027 0.000 1.068 72 G CA -0.166 44.995 45.100 0.101 0.000 0.842 72 G HN 0.305 nan 8.290 nan 0.000 0.628 73 E N -0.221 119.955 120.200 -0.040 0.000 2.482 73 E HA 0.111 4.461 4.350 0.000 0.000 0.196 73 E C 0.272 176.556 176.600 -0.526 0.000 1.047 73 E CA 0.264 56.478 56.400 -0.310 0.000 0.869 73 E CB 0.017 29.423 29.700 -0.490 0.000 0.836 73 E HN 0.482 nan 8.360 nan 0.000 0.520 74 F N -0.196 119.762 119.950 0.012 0.000 2.698 74 F HA 0.353 4.880 4.527 0.000 0.000 0.304 74 F C 0.345 176.150 175.800 0.008 0.000 1.108 74 F CA -0.314 57.693 58.000 0.012 0.000 1.263 74 F CB 1.328 40.346 39.000 0.031 0.000 1.013 74 F HN -0.177 nan 8.300 nan 0.000 0.532 75 A N 1.525 124.406 122.820 0.101 0.000 3.156 75 A HA 0.440 4.760 4.320 0.000 0.000 0.311 75 A C -2.556 175.030 177.584 0.004 0.000 1.129 75 A CA -1.167 50.903 52.037 0.054 0.000 0.809 75 A CB -0.229 18.802 19.000 0.052 0.000 1.257 75 A HN -0.061 nan 8.150 nan 0.000 0.491 76 P HA -0.012 nan 4.420 nan 0.000 0.266 76 P C 0.779 178.062 177.300 -0.029 0.000 1.186 76 P CA 0.799 63.885 63.100 -0.024 0.000 0.767 76 P CB 0.631 32.318 31.700 -0.021 0.000 0.820 77 T N -0.284 114.254 114.554 -0.026 0.000 3.060 77 T HA 0.171 4.521 4.350 0.000 0.000 0.249 77 T C 0.837 175.521 174.700 -0.026 0.000 1.079 77 T CA 0.000 62.081 62.100 -0.033 0.000 1.013 77 T CB 0.248 69.105 68.868 -0.018 0.000 0.975 77 T HN 0.384 nan 8.240 nan 0.000 0.518 78 R N 0.602 121.095 120.500 -0.012 0.000 2.854 78 R HA 0.643 4.983 4.340 0.000 0.000 0.271 78 R C -1.004 175.307 176.300 0.018 0.000 0.994 78 R CA -0.746 55.355 56.100 0.002 0.000 0.945 78 R CB 1.584 31.892 30.300 0.012 0.000 1.194 78 R HN 0.025 nan 8.270 nan 0.000 0.476 79 T N 1.092 115.667 114.554 0.035 0.000 2.902 79 T HA 0.293 4.643 4.350 0.000 0.000 0.283 79 T C -0.895 173.911 174.700 0.177 0.000 1.009 79 T CA -0.320 61.822 62.100 0.069 0.000 1.051 79 T CB 0.473 69.367 68.868 0.042 0.000 0.999 79 T HN 0.709 nan 8.240 nan 0.000 0.474 80 Y N 1.622 121.913 120.300 -0.015 0.000 3.131 80 Y HA -0.180 4.370 4.550 0.000 0.000 0.165 80 Y C -0.664 175.228 175.900 -0.014 0.000 2.075 80 Y CA -0.615 57.477 58.100 -0.013 0.000 1.272 80 Y CB -1.095 37.358 38.460 -0.012 0.000 1.665 80 Y HN 0.517 nan 8.280 nan 0.000 0.396 81 R N 2.183 122.658 120.500 -0.043 0.000 2.248 81 R HA 0.742 5.082 4.340 0.000 0.000 0.337 81 R C 0.779 176.973 176.300 -0.176 0.000 1.085 81 R CA 0.406 56.454 56.100 -0.087 0.000 0.934 81 R CB 0.621 30.892 30.300 -0.048 0.000 1.034 81 R HN 0.788 nan 8.270 nan 0.000 0.465 82 G N 0.000 108.683 108.800 -0.196 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925