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 1tkd_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.545 176.600 -0.092 0.000 0.988 3 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 I N 2.435 122.918 120.570 -0.145 0.000 2.581 4 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 4 I C 0.301 176.195 176.117 -0.371 0.000 1.047 4 I CA -0.637 60.517 61.300 -0.242 0.000 1.374 4 I CB 1.044 38.873 38.000 -0.286 0.000 1.423 4 I HN 0.038 nan 8.210 nan 0.000 0.549 5 I N 5.100 125.475 120.570 -0.326 0.000 2.315 5 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 5 I C -0.226 175.691 176.117 -0.334 0.000 1.006 5 I CA -0.530 60.599 61.300 -0.285 0.000 1.265 5 I CB 0.410 38.308 38.000 -0.169 0.000 1.387 5 I HN 0.427 nan 8.210 nan 0.000 0.475 6 H N 7.652 126.715 119.070 -0.010 0.000 2.761 6 H HA 0.358 4.914 4.556 0.000 0.000 0.284 6 H C -0.128 175.211 175.328 0.019 0.000 1.105 6 H CA -0.297 55.766 56.048 0.024 0.000 1.352 6 H CB 0.539 30.326 29.762 0.041 0.000 1.423 6 H HN 0.386 nan 8.280 nan 0.000 0.464 7 L N 2.454 123.736 121.223 0.099 0.000 2.456 7 L HA 0.351 4.691 4.340 -0.000 0.000 0.257 7 L C 1.154 178.088 176.870 0.107 0.000 1.162 7 L CA -0.456 54.429 54.840 0.076 0.000 0.808 7 L CB 0.908 43.005 42.059 0.064 0.000 1.136 7 L HN 0.575 nan 8.230 nan 0.000 0.466 8 T N -4.679 109.940 114.554 0.109 0.000 2.883 8 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 8 T C 0.270 175.043 174.700 0.122 0.000 1.117 8 T CA -0.797 61.358 62.100 0.091 0.000 1.006 8 T CB 1.819 70.727 68.868 0.066 0.000 1.191 8 T HN 0.455 nan 8.240 nan 0.000 0.508 9 D N 0.637 121.086 120.400 0.081 0.000 2.123 9 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 9 D C 1.325 177.687 176.300 0.103 0.000 0.992 9 D CA 1.405 55.450 54.000 0.074 0.000 0.833 9 D CB -0.079 40.740 40.800 0.031 0.000 0.954 9 D HN 0.611 nan 8.370 nan 0.000 0.455 10 D N -0.467 119.981 120.400 0.079 0.000 2.312 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 10 D C 1.850 178.199 176.300 0.081 0.000 0.964 10 D CA 0.631 54.673 54.000 0.071 0.000 0.877 10 D CB -0.011 40.818 40.800 0.047 0.000 0.924 10 D HN 0.216 nan 8.370 nan 0.000 0.515 11 S N -1.094 114.662 115.700 0.093 0.000 2.539 11 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 11 S C 1.596 176.237 174.600 0.069 0.000 0.987 11 S CA -0.580 57.658 58.200 0.063 0.000 0.929 11 S CB -0.295 62.927 63.200 0.037 0.000 0.832 11 S HN 0.079 nan 8.310 nan 0.000 0.492 12 F N 3.367 123.302 119.950 -0.024 0.000 2.134 12 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 12 F C 2.174 177.941 175.800 -0.055 0.000 1.097 12 F CA 1.948 59.917 58.000 -0.051 0.000 1.264 12 F CB -0.349 38.640 39.000 -0.018 0.000 1.001 12 F HN 0.299 nan 8.300 nan 0.000 0.479 13 D N -0.446 120.091 120.400 0.229 0.000 2.092 13 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 13 D C 2.150 178.448 176.300 -0.003 0.000 0.994 13 D CA 2.531 56.614 54.000 0.137 0.000 0.828 13 D CB -0.267 40.611 40.800 0.130 0.000 0.963 13 D HN 0.448 nan 8.370 nan 0.000 0.450 14 T N -1.922 112.623 114.554 -0.015 0.000 2.896 14 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 14 T C 1.541 176.181 174.700 -0.100 0.000 1.050 14 T CA 1.041 63.115 62.100 -0.042 0.000 1.140 14 T CB -0.142 68.715 68.868 -0.019 0.000 0.877 14 T HN -0.043 nan 8.240 nan 0.000 0.457 15 D N 0.626 120.937 120.400 -0.149 0.000 2.224 15 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 15 D C 1.984 178.098 176.300 -0.310 0.000 0.965 15 D CA 0.636 54.517 54.000 -0.199 0.000 0.852 15 D CB 0.358 41.040 40.800 -0.196 0.000 0.947 15 D HN 0.393 nan 8.370 nan 0.000 0.494 16 V N 0.228 119.859 119.914 -0.472 0.000 2.939 16 V HA 0.023 4.143 4.120 -0.000 0.000 0.228 16 V C 2.405 178.275 176.094 -0.373 0.000 1.162 16 V CA 0.012 61.937 62.300 -0.624 0.000 1.222 16 V CB -0.278 30.708 31.823 -1.394 0.000 1.053 16 V HN 0.018 nan 8.190 nan 0.000 0.504 17 L N 0.194 121.241 121.223 -0.293 0.000 2.261 17 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 17 L C 1.580 178.450 176.870 0.001 0.000 1.114 17 L CA 1.623 56.443 54.840 -0.033 0.000 0.777 17 L CB -0.439 41.676 42.059 0.094 0.000 0.910 17 L HN 0.368 nan 8.230 nan 0.000 0.440 18 K N -1.005 119.369 120.400 -0.044 0.000 2.592 18 K HA 0.279 4.599 4.320 -0.000 0.000 0.203 18 K C 1.419 177.997 176.600 -0.037 0.000 1.070 18 K CA 0.194 56.470 56.287 -0.019 0.000 1.062 18 K CB 0.905 33.400 32.500 -0.008 0.000 0.814 18 K HN 0.046 nan 8.250 nan 0.000 0.502 19 A N 1.234 124.015 122.820 -0.064 0.000 2.066 19 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 19 A C -0.181 177.383 177.584 -0.033 0.000 1.157 19 A CA 0.717 52.714 52.037 -0.066 0.000 0.670 19 A CB -0.253 18.684 19.000 -0.104 0.000 0.804 19 A HN 0.449 nan 8.150 nan 0.000 0.453 20 D N -1.472 118.921 120.400 -0.013 0.000 3.763 20 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 20 D C 0.194 176.492 176.300 -0.003 0.000 1.108 20 D CA 1.944 55.944 54.000 0.000 0.000 1.117 20 D CB -1.219 39.580 40.800 -0.002 0.000 0.846 20 D HN 1.291 nan 8.370 nan 0.000 0.405 21 G N -0.425 108.379 108.800 0.006 0.000 2.359 21 G HA2 0.581 4.541 3.960 -0.000 0.000 0.314 21 G HA3 0.581 4.541 3.960 -0.000 0.000 0.314 21 G C -0.900 174.008 174.900 0.014 0.000 1.364 21 G CA -0.146 44.957 45.100 0.004 0.000 0.978 21 G HN 0.890 nan 8.290 nan 0.000 0.615 22 A N 0.270 123.098 122.820 0.014 0.000 2.409 22 A HA 0.647 4.967 4.320 -0.000 0.000 0.267 22 A C 0.161 177.756 177.584 0.018 0.000 1.127 22 A CA -0.049 52.002 52.037 0.023 0.000 0.795 22 A CB -0.060 18.947 19.000 0.011 0.000 1.061 22 A HN 0.969 nan 8.150 nan 0.000 0.502 23 I N 3.583 124.180 120.570 0.044 0.000 2.447 23 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 23 I C -0.740 175.420 176.117 0.072 0.000 1.023 23 I CA -0.627 60.678 61.300 0.009 0.000 1.083 23 I CB 1.333 39.290 38.000 -0.072 0.000 1.245 23 I HN 0.559 nan 8.210 nan 0.000 0.434 24 L N 8.101 129.341 121.223 0.029 0.000 2.262 24 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 24 L C -0.545 176.347 176.870 0.036 0.000 1.035 24 L CA -0.202 54.680 54.840 0.070 0.000 0.820 24 L CB 1.235 43.312 42.059 0.029 0.000 1.204 24 L HN 0.317 nan 8.230 nan 0.000 0.424 25 V N 4.284 124.262 119.914 0.107 0.000 2.427 25 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 25 V C -0.526 175.582 176.094 0.024 0.000 1.034 25 V CA -0.584 61.711 62.300 -0.009 0.000 0.893 25 V CB 1.603 33.400 31.823 -0.044 0.000 0.982 25 V HN 0.778 nan 8.190 nan 0.000 0.452 26 D N 4.003 124.369 120.400 -0.056 0.000 2.414 26 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 26 D C -0.877 175.473 176.300 0.084 0.000 1.070 26 D CA -0.339 53.696 54.000 0.057 0.000 0.839 26 D CB 0.665 41.475 40.800 0.016 0.000 1.079 26 D HN 0.235 nan 8.370 nan 0.000 0.521 27 F N 5.052 125.114 119.950 0.186 0.000 2.421 27 F HA 0.386 4.913 4.527 -0.000 0.000 0.358 27 F C 0.259 176.171 175.800 0.187 0.000 1.115 27 F CA -0.536 57.563 58.000 0.165 0.000 1.160 27 F CB 0.452 39.503 39.000 0.085 0.000 1.123 27 F HN 0.325 nan 8.300 nan 0.000 0.508 28 W N 2.128 123.451 121.300 0.037 0.000 3.055 28 W HA 0.918 5.578 4.660 -0.000 0.000 0.340 28 W C -1.844 174.556 176.519 -0.198 0.000 1.180 28 W CA -2.059 55.235 57.345 -0.085 0.000 1.077 28 W CB 1.347 30.752 29.460 -0.092 0.000 1.479 28 W HN 0.610 nan 8.180 nan 0.000 0.593 29 A N 0.601 123.209 122.820 -0.353 0.000 2.520 29 A HA 0.416 4.736 4.320 -0.000 0.000 0.298 29 A C 0.203 177.473 177.584 -0.523 0.000 1.051 29 A CA -0.281 51.225 52.037 -0.884 0.000 0.690 29 A CB 1.967 20.026 19.000 -1.569 0.000 1.281 29 A HN 0.702 nan 8.150 nan 0.000 0.402 30 E N 1.172 121.099 120.200 -0.455 0.000 2.265 30 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 30 E C 1.061 177.674 176.600 0.022 0.000 0.996 30 E CA 2.251 58.662 56.400 0.019 0.000 0.832 30 E CB 0.016 29.763 29.700 0.079 0.000 0.756 30 E HN 0.751 nan 8.360 nan 0.000 0.491 31 W N -1.008 120.342 121.300 0.083 0.000 3.400 31 W HA 0.341 5.001 4.660 0.000 0.000 0.347 31 W C -0.303 176.258 176.519 0.070 0.000 1.218 31 W CA -0.785 56.598 57.345 0.063 0.000 1.837 31 W CB -1.256 28.222 29.460 0.030 0.000 1.067 31 W HN 0.029 nan 8.180 nan 0.000 0.701 32 C N 2.548 121.838 119.300 -0.016 0.000 2.281 32 C HA 0.645 5.105 4.460 -0.000 0.000 0.325 32 C C 2.025 177.054 174.990 0.065 0.000 1.282 32 C CA 0.442 59.483 59.018 0.038 0.000 1.640 32 C CB 0.494 28.148 27.740 -0.143 0.000 2.288 32 C HN 0.522 nan 8.230 nan 0.000 0.507 33 G N 6.082 114.937 108.800 0.092 0.000 2.545 33 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 33 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 33 G C -0.718 174.205 174.900 0.038 0.000 1.218 33 G CA 1.311 46.450 45.100 0.064 0.000 0.787 33 G HN 0.657 nan 8.290 nan 0.000 0.571 34 P HA -0.060 nan 4.420 nan 0.000 0.217 34 P C 1.906 179.210 177.300 0.007 0.000 1.148 34 P CA 1.039 64.149 63.100 0.017 0.000 0.828 34 P CB -0.121 31.591 31.700 0.021 0.000 0.783 35 C N -0.597 118.713 119.300 0.017 0.000 2.429 35 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 35 C C 2.590 177.563 174.990 -0.028 0.000 1.262 35 C CA 0.772 59.802 59.018 0.020 0.000 1.733 35 C CB -1.354 26.439 27.740 0.089 0.000 2.010 35 C HN 0.296 nan 8.230 nan 0.000 0.483 36 K N 0.154 120.549 120.400 -0.009 0.000 2.211 36 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 36 K C 1.973 178.545 176.600 -0.047 0.000 1.050 36 K CA 1.173 57.440 56.287 -0.034 0.000 0.945 36 K CB -0.136 32.367 32.500 0.005 0.000 0.732 36 K HN 0.476 nan 8.250 nan 0.000 0.451 37 M N 0.310 119.893 119.600 -0.029 0.000 2.098 37 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 37 M C 2.248 178.520 176.300 -0.046 0.000 1.072 37 M CA 1.406 56.688 55.300 -0.029 0.000 1.133 37 M CB -0.176 32.415 32.600 -0.015 0.000 1.344 37 M HN 0.148 nan 8.290 nan 0.000 0.414 38 I N 0.364 120.902 120.570 -0.054 0.000 3.001 38 I HA -0.164 4.006 4.170 -0.000 0.000 0.268 38 I C 2.345 178.401 176.117 -0.102 0.000 1.267 38 I CA 0.402 61.663 61.300 -0.066 0.000 1.472 38 I CB -0.061 37.906 38.000 -0.056 0.000 1.089 38 I HN 0.216 nan 8.210 nan 0.000 0.468 39 A N 1.886 124.623 122.820 -0.139 0.000 1.865 39 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 39 A C -0.135 177.364 177.584 -0.143 0.000 1.191 39 A CA 1.817 53.735 52.037 -0.200 0.000 0.623 39 A CB -1.974 16.871 19.000 -0.258 0.000 0.826 39 A HN 0.333 nan 8.150 nan 0.000 0.444 40 P HA -0.098 nan 4.420 nan 0.000 0.219 40 P C 1.268 178.532 177.300 -0.060 0.000 1.150 40 P CA 0.694 63.751 63.100 -0.072 0.000 0.814 40 P CB -0.055 31.613 31.700 -0.053 0.000 0.787 41 I N -1.108 119.426 120.570 -0.060 0.000 2.226 41 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 41 I C 2.253 178.336 176.117 -0.058 0.000 1.100 41 I CA 1.529 62.801 61.300 -0.047 0.000 1.374 41 I CB -1.633 36.340 38.000 -0.045 0.000 1.057 41 I HN 0.007 nan 8.210 nan 0.000 0.413 42 L N 0.371 121.545 121.223 -0.082 0.000 2.083 42 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 42 L C 2.286 179.106 176.870 -0.082 0.000 1.083 42 L CA 1.221 56.005 54.840 -0.093 0.000 0.752 42 L CB -0.675 41.310 42.059 -0.124 0.000 0.899 42 L HN 0.224 nan 8.230 nan 0.000 0.433 43 D N 0.152 120.505 120.400 -0.078 0.000 2.123 43 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 43 D C 2.089 178.370 176.300 -0.033 0.000 0.992 43 D CA 1.302 55.266 54.000 -0.060 0.000 0.833 43 D CB -0.008 40.759 40.800 -0.055 0.000 0.954 43 D HN 0.448 nan 8.370 nan 0.000 0.455 44 E N 0.010 120.196 120.200 -0.024 0.000 2.072 44 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 44 E C 2.214 178.831 176.600 0.028 0.000 0.982 44 E CA 0.167 56.568 56.400 0.002 0.000 0.803 44 E CB 0.187 29.890 29.700 0.005 0.000 0.755 44 E HN 0.175 nan 8.360 nan 0.000 0.453 45 I N 1.377 121.949 120.570 0.004 0.000 2.286 45 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 45 I C 2.505 178.648 176.117 0.044 0.000 1.115 45 I CA 1.082 62.385 61.300 0.006 0.000 1.392 45 I CB -1.396 36.526 38.000 -0.130 0.000 1.065 45 I HN 0.029 nan 8.210 nan 0.000 0.418 46 A N 0.906 123.724 122.820 -0.004 0.000 1.892 46 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 46 A C 1.950 179.558 177.584 0.040 0.000 1.188 46 A CA 2.365 54.401 52.037 -0.001 0.000 0.631 46 A CB -0.792 18.183 19.000 -0.041 0.000 0.822 46 A HN 0.392 nan 8.150 nan 0.000 0.447 47 D N -0.505 119.918 120.400 0.038 0.000 2.083 47 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 47 D C 1.933 178.271 176.300 0.063 0.000 0.980 47 D CA 1.466 55.488 54.000 0.036 0.000 0.851 47 D CB -0.534 40.279 40.800 0.022 0.000 0.997 47 D HN 0.595 nan 8.370 nan 0.000 0.449 48 E N -0.455 119.800 120.200 0.093 0.000 2.113 48 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 48 E C 1.596 178.211 176.600 0.024 0.000 1.040 48 E CA 1.353 57.798 56.400 0.075 0.000 0.847 48 E CB -0.301 29.495 29.700 0.160 0.000 0.755 48 E HN 0.411 nan 8.360 nan 0.000 0.459 49 Y N 0.786 121.073 120.300 -0.022 0.000 2.477 49 Y HA 0.039 4.589 4.550 -0.000 0.000 0.303 49 Y C 0.870 176.754 175.900 -0.027 0.000 1.202 49 Y CA 0.078 58.164 58.100 -0.024 0.000 1.282 49 Y CB -0.337 38.108 38.460 -0.024 0.000 1.071 49 Y HN 0.054 nan 8.280 nan 0.000 0.510 50 Q N 0.521 120.368 119.800 0.077 0.000 2.247 50 Q HA 0.254 4.594 4.340 -0.000 0.000 0.288 50 Q C 1.043 177.046 176.000 0.006 0.000 1.079 50 Q CA 1.244 57.066 55.803 0.032 0.000 0.932 50 Q CB 0.111 28.855 28.738 0.011 0.000 1.133 50 Q HN 0.712 nan 8.270 nan 0.000 0.377 51 G N 4.124 112.929 108.800 0.007 0.000 2.491 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.203 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.203 51 G C 0.531 175.431 174.900 -0.001 0.000 1.052 51 G CA 0.192 45.288 45.100 -0.006 0.000 0.675 51 G HN 0.677 nan 8.290 nan 0.000 0.504 52 K N -0.318 120.090 120.400 0.013 0.000 2.374 52 K HA 0.730 5.050 4.320 -0.000 0.000 0.202 52 K C 0.141 176.777 176.600 0.060 0.000 1.040 52 K CA -0.054 56.247 56.287 0.023 0.000 1.085 52 K CB 1.146 33.649 32.500 0.005 0.000 0.873 52 K HN 0.697 nan 8.250 nan 0.000 0.539 53 L N 0.518 121.786 121.223 0.075 0.000 2.549 53 L HA 0.346 4.686 4.340 -0.000 0.000 0.259 53 L C -1.924 174.964 176.870 0.030 0.000 0.934 53 L CA -0.053 54.827 54.840 0.066 0.000 0.865 53 L CB 2.580 44.709 42.059 0.116 0.000 1.352 53 L HN 0.044 nan 8.230 nan 0.000 0.410 54 T N 3.414 117.964 114.554 -0.007 0.000 2.797 54 T HA 0.651 5.001 4.350 -0.000 0.000 0.279 54 T C -0.856 173.809 174.700 -0.057 0.000 0.991 54 T CA -0.377 61.700 62.100 -0.037 0.000 0.979 54 T CB 1.576 70.409 68.868 -0.058 0.000 0.943 54 T HN 0.350 nan 8.240 nan 0.000 0.444 55 V N 3.102 122.971 119.914 -0.075 0.000 2.370 55 V HA 0.756 4.876 4.120 -0.000 0.000 0.279 55 V C 0.154 176.167 176.094 -0.136 0.000 1.029 55 V CA -0.594 61.649 62.300 -0.095 0.000 0.870 55 V CB 0.971 32.736 31.823 -0.096 0.000 0.984 55 V HN 1.079 nan 8.190 nan 0.000 0.451 56 A N 6.004 128.740 122.820 -0.139 0.000 2.380 56 A HA 0.895 5.215 4.320 -0.000 0.000 0.315 56 A C -0.598 176.905 177.584 -0.136 0.000 1.101 56 A CA -0.858 51.078 52.037 -0.168 0.000 0.771 56 A CB 1.595 20.476 19.000 -0.198 0.000 1.287 56 A HN 0.713 nan 8.150 nan 0.000 0.436 57 K N 0.633 120.978 120.400 -0.091 0.000 2.371 57 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 57 K C -1.948 174.732 176.600 0.134 0.000 0.934 57 K CA -0.741 55.570 56.287 0.040 0.000 0.798 57 K CB 2.472 35.017 32.500 0.076 0.000 1.204 57 K HN 0.439 nan 8.250 nan 0.000 0.427 58 L N 2.775 124.060 121.223 0.103 0.000 2.415 58 L HA 0.285 4.625 4.340 -0.000 0.000 0.268 58 L C -0.847 175.978 176.870 -0.076 0.000 0.984 58 L CA -0.418 54.425 54.840 0.004 0.000 0.853 58 L CB 1.329 43.269 42.059 -0.198 0.000 1.215 58 L HN 0.558 nan 8.230 nan 0.000 0.419 59 N N 5.266 123.838 118.700 -0.213 0.000 2.405 59 N HA 0.051 4.791 4.740 -0.000 0.000 0.260 59 N C 1.404 176.696 175.510 -0.363 0.000 1.152 59 N CA -0.041 52.566 53.050 -0.738 0.000 0.948 59 N CB 0.735 38.749 38.487 -0.789 0.000 1.111 59 N HN 0.856 nan 8.380 nan 0.000 0.485 60 I N 0.285 120.681 120.570 -0.289 0.000 2.700 60 I HA -0.136 4.034 4.170 -0.000 0.000 0.261 60 I C 0.574 176.653 176.117 -0.064 0.000 1.219 60 I CA 1.009 62.262 61.300 -0.078 0.000 1.463 60 I CB 0.045 38.052 38.000 0.011 0.000 1.092 60 I HN 0.218 nan 8.210 nan 0.000 0.452 61 D N 1.475 121.794 120.400 -0.134 0.000 2.149 61 D HA -0.110 4.530 4.640 -0.000 0.000 0.206 61 D C 2.295 178.567 176.300 -0.046 0.000 0.967 61 D CA 1.290 55.270 54.000 -0.033 0.000 0.848 61 D CB -0.166 40.628 40.800 -0.011 0.000 0.998 61 D HN 0.596 nan 8.370 nan 0.000 0.474 62 Q N 0.150 119.892 119.800 -0.097 0.000 2.245 62 Q HA 0.052 4.392 4.340 -0.000 0.000 0.201 62 Q C 0.074 176.055 176.000 -0.032 0.000 0.955 62 Q CA 0.617 56.386 55.803 -0.058 0.000 0.870 62 Q CB 0.303 28.999 28.738 -0.070 0.000 0.945 62 Q HN 0.123 nan 8.270 nan 0.000 0.461 63 N N 1.222 119.900 118.700 -0.037 0.000 2.716 63 N HA 0.141 4.881 4.740 -0.000 0.000 0.253 63 N C -2.356 173.156 175.510 0.003 0.000 1.170 63 N CA -0.940 52.106 53.050 -0.007 0.000 0.807 63 N CB 1.582 40.072 38.487 0.006 0.000 1.183 63 N HN 0.072 nan 8.380 nan 0.000 0.524 64 P HA 0.092 nan 4.420 nan 0.000 0.249 64 P C 1.014 178.317 177.300 0.006 0.000 1.229 64 P CA 0.340 63.447 63.100 0.012 0.000 0.788 64 P CB 0.416 32.122 31.700 0.011 0.000 1.072 65 G N -0.221 108.578 108.800 -0.002 0.000 2.595 65 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.213 65 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.213 65 G C 1.247 176.124 174.900 -0.039 0.000 1.141 65 G CA 0.548 45.638 45.100 -0.018 0.000 0.806 65 G HN 0.163 nan 8.290 nan 0.000 0.530 66 T N 1.769 116.296 114.554 -0.044 0.000 2.770 66 T HA 0.146 4.496 4.350 -0.000 0.000 0.258 66 T C 2.870 177.597 174.700 0.044 0.000 1.039 66 T CA 1.199 63.245 62.100 -0.090 0.000 1.143 66 T CB -0.453 68.230 68.868 -0.308 0.000 0.866 66 T HN 0.281 nan 8.240 nan 0.000 0.428 67 A N 2.635 125.518 122.820 0.104 0.000 1.896 67 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 67 A C 0.194 177.736 177.584 -0.070 0.000 1.206 67 A CA 1.899 53.901 52.037 -0.058 0.000 0.647 67 A CB -1.872 17.097 19.000 -0.052 0.000 0.828 67 A HN 0.373 nan 8.150 nan 0.000 0.455 68 P HA -0.206 nan 4.420 nan 0.000 0.216 68 P C 1.106 178.336 177.300 -0.116 0.000 1.154 68 P CA 1.835 64.894 63.100 -0.069 0.000 0.865 68 P CB -0.139 31.530 31.700 -0.053 0.000 0.789 69 K N -2.052 118.239 120.400 -0.181 0.000 2.281 69 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 69 K C 0.992 177.289 176.600 -0.506 0.000 1.046 69 K CA 1.251 57.326 56.287 -0.352 0.000 0.938 69 K CB -0.383 31.828 32.500 -0.483 0.000 0.737 69 K HN 0.321 nan 8.250 nan 0.000 0.458 70 Y N -0.159 120.089 120.300 -0.086 0.000 2.607 70 Y HA 0.217 4.767 4.550 -0.000 0.000 0.266 70 Y C 1.094 176.920 175.900 -0.123 0.000 1.178 70 Y CA -0.195 57.851 58.100 -0.090 0.000 1.226 70 Y CB 0.651 39.040 38.460 -0.118 0.000 1.144 70 Y HN 0.127 nan 8.280 nan 0.000 0.528 71 G N 1.122 109.901 108.800 -0.036 0.000 2.305 71 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 71 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 71 G C 0.096 174.965 174.900 -0.052 0.000 1.036 71 G CA -0.123 44.954 45.100 -0.039 0.000 0.887 71 G HN 0.203 nan 8.290 nan 0.000 0.505 72 I N -0.129 120.384 120.570 -0.096 0.000 2.821 72 I HA 0.027 4.197 4.170 -0.000 0.000 0.294 72 I C 1.477 177.563 176.117 -0.052 0.000 1.210 72 I CA 0.743 61.970 61.300 -0.122 0.000 1.430 72 I CB 0.818 38.700 38.000 -0.196 0.000 1.356 72 I HN 0.285 nan 8.210 nan 0.000 0.563 73 R N 4.132 124.613 120.500 -0.033 0.000 2.469 73 R HA 0.277 4.617 4.340 -0.000 0.000 0.250 73 R C 0.206 176.515 176.300 0.014 0.000 0.909 73 R CA 0.307 56.403 56.100 -0.006 0.000 1.050 73 R CB 1.158 31.453 30.300 -0.008 0.000 1.256 73 R HN 0.787 nan 8.270 nan 0.000 0.550 74 G N 1.062 109.869 108.800 0.011 0.000 2.698 74 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 74 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 74 G C -1.091 173.828 174.900 0.031 0.000 1.437 74 G CA -0.653 44.466 45.100 0.031 0.000 0.852 74 G HN 0.118 nan 8.290 nan 0.000 0.499 75 I N -1.232 119.364 120.570 0.045 0.000 2.828 75 I HA 0.746 4.915 4.170 -0.000 0.000 0.302 75 I C -2.536 173.603 176.117 0.036 0.000 1.101 75 I CA -2.913 58.413 61.300 0.044 0.000 1.031 75 I CB 2.797 40.805 38.000 0.014 0.000 1.231 75 I HN 0.287 nan 8.210 nan 0.000 0.427 76 P HA 0.167 nan 4.420 nan 0.000 0.276 76 P C -0.626 176.725 177.300 0.086 0.000 1.230 76 P CA 0.116 63.267 63.100 0.086 0.000 0.776 76 P CB 1.112 32.853 31.700 0.069 0.000 0.888 77 T N 3.975 118.625 114.554 0.160 0.000 2.771 77 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 77 T C 0.087 174.931 174.700 0.240 0.000 0.982 77 T CA -0.401 61.788 62.100 0.148 0.000 0.978 77 T CB 0.274 69.198 68.868 0.093 0.000 0.930 77 T HN 0.218 nan 8.240 nan 0.000 0.447 78 L N 4.669 125.963 121.223 0.119 0.000 2.277 78 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 78 L C -0.912 176.053 176.870 0.159 0.000 1.028 78 L CA -0.916 54.001 54.840 0.128 0.000 0.835 78 L CB 0.722 42.786 42.059 0.010 0.000 1.215 78 L HN 0.274 nan 8.230 nan 0.000 0.425 79 L N 4.513 125.899 121.223 0.273 0.000 2.296 79 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 79 L C -0.294 176.720 176.870 0.241 0.000 1.023 79 L CA -0.092 54.881 54.840 0.223 0.000 0.812 79 L CB 1.789 44.057 42.059 0.348 0.000 1.223 79 L HN 0.484 nan 8.230 nan 0.000 0.421 80 L N 4.304 125.597 121.223 0.117 0.000 2.264 80 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 80 L C -1.067 175.802 176.870 -0.002 0.000 1.039 80 L CA -0.344 54.563 54.840 0.112 0.000 0.829 80 L CB 0.332 42.426 42.059 0.059 0.000 1.211 80 L HN 0.376 nan 8.230 nan 0.000 0.427 81 F N 4.038 123.991 119.950 0.006 0.000 2.399 81 F HA 0.460 4.987 4.527 -0.000 0.000 0.334 81 F C 0.099 175.892 175.800 -0.011 0.000 1.097 81 F CA -0.477 57.523 58.000 0.001 0.000 1.076 81 F CB 1.397 40.382 39.000 -0.024 0.000 1.162 81 F HN 0.250 nan 8.300 nan 0.000 0.495 82 K N 2.135 122.634 120.400 0.164 0.000 2.652 82 K HA 0.270 4.590 4.320 -0.000 0.000 0.249 82 K C -1.142 175.516 176.600 0.097 0.000 0.986 82 K CA -0.961 55.381 56.287 0.092 0.000 0.867 82 K CB 1.326 33.849 32.500 0.038 0.000 1.201 82 K HN 0.596 nan 8.250 nan 0.000 0.450 83 N N 1.875 120.627 118.700 0.087 0.000 2.671 83 N HA -0.206 4.534 4.740 -0.000 0.000 0.261 83 N C 0.661 176.242 175.510 0.118 0.000 1.053 83 N CA 1.256 54.353 53.050 0.078 0.000 0.732 83 N CB -0.931 37.589 38.487 0.054 0.000 0.887 83 N HN 1.072 nan 8.380 nan 0.000 0.546 84 G N -1.044 107.855 108.800 0.166 0.000 2.216 84 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.269 84 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.269 84 G C -0.121 174.970 174.900 0.319 0.000 0.981 84 G CA 1.135 46.378 45.100 0.239 0.000 0.658 84 G HN 0.637 nan 8.290 nan 0.000 0.539 85 E N -0.728 119.616 120.200 0.241 0.000 2.195 85 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 85 E C -0.130 176.453 176.600 -0.028 0.000 0.923 85 E CA -1.068 55.414 56.400 0.137 0.000 0.790 85 E CB 2.490 32.234 29.700 0.073 0.000 1.155 85 E HN 0.034 nan 8.360 nan 0.000 0.402 86 V N 2.945 122.740 119.914 -0.198 0.000 2.439 86 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 86 V C 0.869 176.832 176.094 -0.217 0.000 1.040 86 V CA 0.543 62.538 62.300 -0.507 0.000 1.002 86 V CB 0.543 32.119 31.823 -0.412 0.000 1.000 86 V HN 0.931 nan 8.190 nan 0.000 0.477 87 A N 4.618 127.328 122.820 -0.184 0.000 1.911 87 A HA 0.665 4.985 4.320 -0.000 0.000 0.212 87 A C 1.072 178.630 177.584 -0.043 0.000 1.189 87 A CA 1.015 53.005 52.037 -0.079 0.000 0.639 87 A CB 0.131 19.096 19.000 -0.059 0.000 0.839 87 A HN 1.171 nan 8.150 nan 0.000 0.449 88 A N -1.929 120.881 122.820 -0.017 0.000 2.574 88 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 88 A C -0.503 177.182 177.584 0.168 0.000 1.062 88 A CA 0.287 52.394 52.037 0.117 0.000 0.686 88 A CB 0.860 19.983 19.000 0.204 0.000 1.285 88 A HN 0.508 nan 8.150 nan 0.000 0.403 89 T N 0.281 114.912 114.554 0.128 0.000 2.876 89 T HA 0.741 5.091 4.350 -0.000 0.000 0.289 89 T C -1.219 173.430 174.700 -0.085 0.000 1.014 89 T CA -0.423 61.697 62.100 0.032 0.000 0.986 89 T CB 1.227 70.088 68.868 -0.010 0.000 1.021 89 T HN 0.857 nan 8.240 nan 0.000 0.458 90 K N 2.989 123.274 120.400 -0.193 0.000 2.565 90 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 90 K C -1.892 174.595 176.600 -0.188 0.000 0.956 90 K CA -0.573 55.524 56.287 -0.316 0.000 0.809 90 K CB 1.860 33.889 32.500 -0.784 0.000 1.267 90 K HN 0.480 nan 8.250 nan 0.000 0.438 91 V N 2.842 122.680 119.914 -0.128 0.000 2.459 91 V HA 0.967 5.087 4.120 -0.000 0.000 0.295 91 V C 0.198 176.252 176.094 -0.067 0.000 1.029 91 V CA 0.115 62.374 62.300 -0.069 0.000 0.874 91 V CB 1.108 32.908 31.823 -0.039 0.000 0.985 91 V HN 0.942 nan 8.190 nan 0.000 0.438 92 G N 3.346 112.119 108.800 -0.045 0.000 2.402 92 G HA2 0.421 4.381 3.960 -0.000 0.000 0.666 92 G HA3 0.421 4.381 3.960 -0.000 0.000 0.666 92 G C -0.422 174.454 174.900 -0.040 0.000 1.402 92 G CA -0.377 44.701 45.100 -0.037 0.000 0.920 92 G HN 1.381 nan 8.290 nan 0.000 0.651 93 A N 1.841 124.646 122.820 -0.025 0.000 3.026 93 A HA 0.582 4.902 4.320 -0.000 0.000 0.272 93 A C 1.216 178.781 177.584 -0.032 0.000 1.782 93 A CA -0.045 51.977 52.037 -0.026 0.000 1.451 93 A CB -0.826 18.165 19.000 -0.014 0.000 1.081 93 A HN 0.925 nan 8.150 nan 0.000 0.611 94 L N 1.065 122.260 121.223 -0.047 0.000 2.473 94 L HA 0.157 4.497 4.340 -0.000 0.000 0.265 94 L C 1.246 178.099 176.870 -0.027 0.000 1.243 94 L CA -0.091 54.723 54.840 -0.043 0.000 0.822 94 L CB 0.181 42.202 42.059 -0.062 0.000 1.101 94 L HN 0.700 nan 8.230 nan 0.000 0.507 95 S N -0.555 115.136 115.700 -0.015 0.000 2.713 95 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 95 S C 0.607 175.206 174.600 -0.002 0.000 1.161 95 S CA -0.824 57.371 58.200 -0.008 0.000 0.999 95 S CB 1.941 65.140 63.200 -0.001 0.000 1.039 95 S HN 0.574 nan 8.310 nan 0.000 0.548 96 K N 1.331 121.731 120.400 0.000 0.000 2.034 96 K HA -0.101 4.219 4.320 -0.000 0.000 0.214 96 K C 2.049 178.664 176.600 0.024 0.000 1.051 96 K CA 2.273 58.565 56.287 0.008 0.000 0.931 96 K CB -1.341 31.166 32.500 0.012 0.000 0.715 96 K HN 0.799 nan 8.250 nan 0.000 0.446 97 G N -0.024 108.792 108.800 0.027 0.000 2.433 97 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 97 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 97 G C 1.371 176.299 174.900 0.046 0.000 1.186 97 G CA 0.953 46.076 45.100 0.038 0.000 0.779 97 G HN 0.505 nan 8.290 nan 0.000 0.543 98 Q N -0.317 119.504 119.800 0.035 0.000 2.135 98 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 98 Q C 2.542 178.586 176.000 0.074 0.000 0.981 98 Q CA 0.811 56.640 55.803 0.043 0.000 0.856 98 Q CB -0.245 28.502 28.738 0.015 0.000 0.902 98 Q HN 0.457 nan 8.270 nan 0.000 0.425 99 L N 0.727 121.981 121.223 0.051 0.000 2.005 99 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 99 L C 2.196 179.112 176.870 0.076 0.000 1.072 99 L CA 1.429 56.312 54.840 0.071 0.000 0.744 99 L CB -0.122 41.937 42.059 0.000 0.000 0.895 99 L HN 0.141 nan 8.230 nan 0.000 0.433 100 K N -0.338 120.087 120.400 0.041 0.000 2.059 100 K HA -0.292 4.027 4.320 -0.000 0.000 0.212 100 K C 1.990 178.660 176.600 0.116 0.000 1.050 100 K CA 2.057 58.398 56.287 0.090 0.000 0.927 100 K CB -0.175 32.417 32.500 0.154 0.000 0.714 100 K HN 0.358 nan 8.250 nan 0.000 0.447 101 E N -0.111 120.153 120.200 0.107 0.000 2.058 101 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 101 E C 1.881 178.552 176.600 0.118 0.000 0.997 101 E CA 1.249 57.710 56.400 0.102 0.000 0.801 101 E CB -0.116 29.640 29.700 0.093 0.000 0.746 101 E HN 0.243 nan 8.360 nan 0.000 0.450 102 F N 1.262 121.209 119.950 -0.004 0.000 2.134 102 F HA -0.185 4.342 4.527 0.000 0.000 0.299 102 F C 1.844 177.636 175.800 -0.013 0.000 1.097 102 F CA 1.298 59.290 58.000 -0.013 0.000 1.264 102 F CB -0.297 38.687 39.000 -0.028 0.000 1.001 102 F HN -0.022 nan 8.300 nan 0.000 0.479 103 L N -0.021 121.093 121.223 -0.182 0.000 1.988 103 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 103 L C 2.297 179.097 176.870 -0.116 0.000 1.071 103 L CA 1.679 56.354 54.840 -0.275 0.000 0.744 103 L CB -0.944 40.941 42.059 -0.289 0.000 0.893 103 L HN 0.061 nan 8.230 nan 0.000 0.433 104 D N 0.255 120.682 120.400 0.047 0.000 2.221 104 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 104 D C 2.038 178.326 176.300 -0.019 0.000 0.982 104 D CA 1.524 55.562 54.000 0.064 0.000 0.857 104 D CB 0.055 40.907 40.800 0.088 0.000 0.934 104 D HN 0.373 nan 8.370 nan 0.000 0.475 105 A N 0.424 123.205 122.820 -0.064 0.000 2.067 105 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 105 A C 1.818 179.330 177.584 -0.120 0.000 1.156 105 A CA 0.684 52.679 52.037 -0.070 0.000 0.683 105 A CB 0.056 19.034 19.000 -0.037 0.000 0.808 105 A HN 0.105 nan 8.150 nan 0.000 0.455 106 N N -1.096 117.473 118.700 -0.217 0.000 2.197 106 N HA 0.190 4.930 4.740 -0.000 0.000 0.201 106 N C -0.295 175.129 175.510 -0.143 0.000 1.148 106 N CA 0.041 52.958 53.050 -0.222 0.000 0.883 106 N CB 0.453 38.691 38.487 -0.415 0.000 1.012 106 N HN 0.237 nan 8.380 nan 0.000 0.507 107 L N 0.000 121.162 121.223 -0.102 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 107 L CB 0.000 42.064 42.059 0.008 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502