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 3dfe_1_F DATA FIRST_RESID 3 DATA SEQUENCE KRANKLVIVT EKVLLKKVAK IIEEAGATGY TVVDTGGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXNVKF EVLTENREXA EKIADQVAIK FFTDYAGIIY ICEAEVLYG 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 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 3 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 4 R N 0.874 121.367 120.500 -0.012 0.000 2.442 4 R HA 0.759 5.102 4.340 0.005 0.000 0.291 4 R C 0.501 176.802 176.300 0.001 0.000 1.069 4 R CA 0.256 56.354 56.100 -0.003 0.000 1.022 4 R CB 0.660 30.960 30.300 -0.001 0.000 0.976 4 R HN 0.949 nan 8.270 nan 0.000 0.443 5 A N 2.224 125.049 122.820 0.007 0.000 2.532 5 A HA 0.626 4.949 4.320 0.005 0.000 0.290 5 A C -0.945 176.650 177.584 0.018 0.000 1.143 5 A CA -1.003 51.040 52.037 0.011 0.000 0.728 5 A CB 1.553 20.560 19.000 0.012 0.000 1.317 5 A HN 0.716 nan 8.150 nan 0.000 0.414 6 N N 1.427 120.138 118.700 0.018 0.000 2.419 6 N HA 0.220 4.963 4.740 0.005 0.000 0.277 6 N C -0.999 174.526 175.510 0.025 0.000 1.006 6 N CA -0.250 52.814 53.050 0.023 0.000 0.923 6 N CB 1.828 40.325 38.487 0.017 0.000 1.140 6 N HN 0.592 nan 8.380 nan 0.000 0.488 7 K N 3.486 123.906 120.400 0.034 0.000 2.266 7 K HA 0.183 4.505 4.320 0.005 0.000 0.274 7 K C -0.710 175.897 176.600 0.012 0.000 1.090 7 K CA -0.603 55.704 56.287 0.032 0.000 0.925 7 K CB 0.325 32.853 32.500 0.048 0.000 1.225 7 K HN 0.349 nan 8.250 nan 0.000 0.458 8 L N 5.315 126.532 121.223 -0.009 0.000 2.319 8 L HA 0.258 4.601 4.340 0.005 0.000 0.280 8 L C -1.178 175.627 176.870 -0.108 0.000 1.099 8 L CA -0.120 54.688 54.840 -0.053 0.000 0.828 8 L CB 1.329 43.362 42.059 -0.044 0.000 1.150 8 L HN 0.296 nan 8.230 nan 0.000 0.442 9 V N 6.966 126.711 119.914 -0.281 0.000 2.448 9 V HA 0.475 4.597 4.120 0.005 0.000 0.295 9 V C -0.044 175.847 176.094 -0.339 0.000 1.025 9 V CA -0.446 61.612 62.300 -0.403 0.000 0.859 9 V CB 1.574 32.874 31.823 -0.870 0.000 0.988 9 V HN 0.600 nan 8.190 nan 0.000 0.431 10 I N 5.030 125.550 120.570 -0.083 0.000 2.410 10 I HA 0.476 4.649 4.170 0.005 0.000 0.286 10 I C -0.740 175.468 176.117 0.152 0.000 1.009 10 I CA -0.698 60.634 61.300 0.054 0.000 1.111 10 I CB 1.993 40.034 38.000 0.068 0.000 1.262 10 I HN 0.285 nan 8.210 nan 0.000 0.443 11 V N 5.253 125.254 119.914 0.145 0.000 2.384 11 V HA 0.637 4.760 4.120 0.005 0.000 0.287 11 V C 0.017 176.198 176.094 0.146 0.000 1.020 11 V CA -0.187 62.196 62.300 0.139 0.000 0.850 11 V CB 1.583 33.482 31.823 0.127 0.000 0.987 11 V HN 0.835 nan 8.190 nan 0.000 0.436 12 T N 2.884 117.518 114.554 0.132 0.000 2.645 12 T HA 0.385 4.738 4.350 0.005 0.000 0.300 12 T C -1.033 173.703 174.700 0.059 0.000 1.210 12 T CA -0.627 61.532 62.100 0.100 0.000 1.034 12 T CB 1.665 70.632 68.868 0.166 0.000 1.537 12 T HN 0.721 nan 8.240 nan 0.000 0.492 13 E N 1.618 121.844 120.200 0.044 0.000 2.373 13 E HA 0.180 4.533 4.350 0.005 0.000 0.267 13 E C 0.691 177.293 176.600 0.002 0.000 1.032 13 E CA -0.275 56.148 56.400 0.039 0.000 0.889 13 E CB 1.008 30.772 29.700 0.108 0.000 0.984 13 E HN 0.492 nan 8.360 nan 0.000 0.425 14 K N 2.360 122.762 120.400 0.003 0.000 2.160 14 K HA -0.204 4.119 4.320 0.005 0.000 0.206 14 K C 1.779 178.365 176.600 -0.025 0.000 1.047 14 K CA 1.565 57.844 56.287 -0.014 0.000 0.930 14 K CB -0.148 32.344 32.500 -0.013 0.000 0.720 14 K HN 0.530 nan 8.250 nan 0.000 0.450 15 V N -0.764 119.137 119.914 -0.021 0.000 2.568 15 V HA -0.185 3.937 4.120 0.005 0.000 0.253 15 V C 1.689 177.701 176.094 -0.137 0.000 1.072 15 V CA 1.516 63.793 62.300 -0.038 0.000 1.084 15 V CB -0.639 31.201 31.823 0.028 0.000 0.676 15 V HN 0.225 nan 8.190 nan 0.000 0.469 16 L N -0.417 120.666 121.223 -0.234 0.000 2.612 16 L HA 0.225 4.568 4.340 0.005 0.000 0.230 16 L C 2.195 178.956 176.870 -0.181 0.000 1.140 16 L CA 0.289 54.889 54.840 -0.400 0.000 0.896 16 L CB -0.111 41.537 42.059 -0.685 0.000 1.065 16 L HN 0.355 nan 8.230 nan 0.000 0.447 17 L N 1.123 122.335 121.223 -0.019 0.000 1.990 17 L HA -0.331 4.012 4.340 0.005 0.000 0.213 17 L C 3.088 180.041 176.870 0.139 0.000 1.072 17 L CA 2.425 57.359 54.840 0.156 0.000 0.755 17 L CB -0.314 41.786 42.059 0.068 0.000 0.889 17 L HN 0.331 nan 8.230 nan 0.000 0.432 18 K N 0.029 120.446 120.400 0.030 0.000 2.057 18 K HA -0.167 4.156 4.320 0.005 0.000 0.207 18 K C 2.283 178.859 176.600 -0.039 0.000 1.049 18 K CA 2.168 58.464 56.287 0.015 0.000 0.931 18 K CB -1.452 31.052 32.500 0.007 0.000 0.714 18 K HN 0.562 nan 8.250 nan 0.000 0.440 19 K N 0.549 120.888 120.400 -0.102 0.000 2.026 19 K HA 0.056 4.378 4.320 0.005 0.000 0.208 19 K C 2.480 178.992 176.600 -0.148 0.000 1.048 19 K CA 1.627 57.850 56.287 -0.107 0.000 0.929 19 K CB -1.061 31.329 32.500 -0.182 0.000 0.713 19 K HN 0.274 nan 8.250 nan 0.000 0.439 20 V N 0.861 120.604 119.914 -0.286 0.000 2.427 20 V HA -0.120 4.003 4.120 0.005 0.000 0.248 20 V C 2.919 178.655 176.094 -0.597 0.000 1.051 20 V CA 1.606 63.636 62.300 -0.451 0.000 1.048 20 V CB -0.713 30.718 31.823 -0.654 0.000 0.666 20 V HN 0.653 nan 8.190 nan 0.000 0.456 21 A N 0.552 123.105 122.820 -0.445 0.000 1.940 21 A HA -0.236 4.087 4.320 0.005 0.000 0.219 21 A C 2.486 179.900 177.584 -0.284 0.000 1.176 21 A CA 2.659 54.448 52.037 -0.414 0.000 0.631 21 A CB -0.712 18.270 19.000 -0.030 0.000 0.814 21 A HN 0.538 nan 8.150 nan 0.000 0.446 22 K N 0.067 120.374 120.400 -0.154 0.000 2.057 22 K HA 0.003 4.326 4.320 0.005 0.000 0.207 22 K C 1.863 178.394 176.600 -0.114 0.000 1.049 22 K CA 1.575 57.808 56.287 -0.090 0.000 0.931 22 K CB -1.020 31.456 32.500 -0.040 0.000 0.714 22 K HN 0.575 nan 8.250 nan 0.000 0.440 23 I N 0.183 120.664 120.570 -0.150 0.000 2.226 23 I HA -0.225 3.948 4.170 0.005 0.000 0.245 23 I C 2.523 178.534 176.117 -0.177 0.000 1.100 23 I CA 1.360 62.574 61.300 -0.143 0.000 1.374 23 I CB -0.228 37.688 38.000 -0.141 0.000 1.057 23 I HN 0.263 nan 8.210 nan 0.000 0.413 24 I N 1.029 121.432 120.570 -0.277 0.000 2.142 24 I HA -0.296 3.877 4.170 0.005 0.000 0.240 24 I C 3.143 179.173 176.117 -0.145 0.000 1.078 24 I CA 1.940 63.081 61.300 -0.266 0.000 1.343 24 I CB -0.868 36.851 38.000 -0.469 0.000 1.046 24 I HN 0.302 nan 8.210 nan 0.000 0.405 25 E N 1.066 121.190 120.200 -0.126 0.000 2.051 25 E HA -0.283 4.069 4.350 0.005 0.000 0.192 25 E C 1.949 178.534 176.600 -0.025 0.000 0.991 25 E CA 1.724 58.110 56.400 -0.024 0.000 0.799 25 E CB -0.906 28.802 29.700 0.013 0.000 0.748 25 E HN 0.652 nan 8.360 nan 0.000 0.449 26 E N -0.399 119.774 120.200 -0.045 0.000 2.268 26 E HA 0.068 4.420 4.350 0.005 0.000 0.195 26 E C 2.241 178.818 176.600 -0.039 0.000 0.995 26 E CA 0.606 56.985 56.400 -0.036 0.000 0.836 26 E CB -0.064 29.611 29.700 -0.041 0.000 0.763 26 E HN 0.540 nan 8.360 nan 0.000 0.491 27 A N 0.163 122.951 122.820 -0.053 0.000 2.168 27 A HA 0.139 4.462 4.320 0.005 0.000 0.215 27 A C 1.772 179.338 177.584 -0.030 0.000 1.152 27 A CA 1.012 53.019 52.037 -0.049 0.000 0.716 27 A CB -0.235 18.725 19.000 -0.068 0.000 0.794 27 A HN 0.343 nan 8.150 nan 0.000 0.465 28 G N -2.278 106.511 108.800 -0.019 0.000 2.134 28 G HA2 0.167 4.130 3.960 0.005 0.000 0.209 28 G HA3 0.167 4.130 3.960 0.005 0.000 0.209 28 G C 0.330 175.235 174.900 0.009 0.000 0.993 28 G CA 0.124 45.222 45.100 -0.003 0.000 0.669 28 G HN 1.537 nan 8.290 nan 0.000 0.519 29 A N 0.581 123.408 122.820 0.011 0.000 2.520 29 A HA 0.586 4.909 4.320 0.005 0.000 0.245 29 A C 1.766 179.390 177.584 0.068 0.000 1.072 29 A CA 1.560 53.620 52.037 0.038 0.000 0.761 29 A CB 0.198 19.224 19.000 0.044 0.000 1.004 29 A HN 1.583 nan 8.150 nan 0.000 0.499 30 T N 0.462 115.053 114.554 0.062 0.000 3.023 30 T HA 0.408 4.761 4.350 0.005 0.000 0.266 30 T C 0.857 175.602 174.700 0.075 0.000 1.093 30 T CA 0.835 62.969 62.100 0.057 0.000 1.129 30 T CB -0.165 68.726 68.868 0.038 0.000 0.899 30 T HN 1.859 nan 8.240 nan 0.000 0.491 31 G N -0.014 108.855 108.800 0.115 0.000 2.451 31 G HA2 0.530 4.493 3.960 0.005 0.000 0.292 31 G HA3 0.530 4.493 3.960 0.005 0.000 0.292 31 G C -2.028 173.005 174.900 0.222 0.000 1.427 31 G CA -0.799 44.367 45.100 0.110 0.000 0.792 31 G HN 0.689 nan 8.290 nan 0.000 0.498 32 Y N -2.574 117.757 120.300 0.052 0.000 2.662 32 Y HA 0.796 5.348 4.550 0.004 0.000 0.334 32 Y C -0.684 175.259 175.900 0.072 0.000 1.185 32 Y CA -1.215 56.933 58.100 0.080 0.000 1.074 32 Y CB 1.098 39.640 38.460 0.137 0.000 1.330 32 Y HN 0.614 nan 8.280 nan 0.000 0.458 33 T N 2.310 116.955 114.554 0.151 0.000 2.895 33 T HA 0.651 5.004 4.350 0.005 0.000 0.283 33 T C -1.518 173.246 174.700 0.108 0.000 1.014 33 T CA -0.647 61.473 62.100 0.033 0.000 1.037 33 T CB 1.528 70.408 68.868 0.020 0.000 1.006 33 T HN 0.811 nan 8.240 nan 0.000 0.468 34 V N 4.208 124.099 119.914 -0.038 0.000 2.733 34 V HA 0.770 4.893 4.120 0.005 0.000 0.306 34 V C -1.384 174.602 176.094 -0.180 0.000 1.084 34 V CA -0.371 61.798 62.300 -0.218 0.000 0.905 34 V CB 1.738 33.342 31.823 -0.365 0.000 1.010 34 V HN 0.707 nan 8.190 nan 0.000 0.424 35 V N 4.464 124.264 119.914 -0.190 0.000 2.962 35 V HA 0.601 4.724 4.120 0.005 0.000 0.313 35 V C -0.861 175.162 176.094 -0.120 0.000 1.099 35 V CA -0.841 61.389 62.300 -0.117 0.000 0.971 35 V CB 2.321 34.104 31.823 -0.067 0.000 1.028 35 V HN 0.856 nan 8.190 nan 0.000 0.430 36 D N 2.225 122.577 120.400 -0.081 0.000 2.256 36 D HA 0.618 5.261 4.640 0.005 0.000 0.250 36 D C 0.109 176.386 176.300 -0.038 0.000 1.093 36 D CA 0.344 54.307 54.000 -0.062 0.000 0.882 36 D CB 1.672 42.444 40.800 -0.047 0.000 1.185 36 D HN 0.907 nan 8.370 nan 0.000 0.437 37 T N -1.218 113.320 114.554 -0.027 0.000 2.896 37 T HA 0.771 5.124 4.350 0.005 0.000 0.297 37 T C 0.253 174.951 174.700 -0.003 0.000 1.108 37 T CA -0.973 61.121 62.100 -0.009 0.000 1.004 37 T CB 1.752 70.621 68.868 0.003 0.000 1.159 37 T HN 0.208 nan 8.240 nan 0.000 0.499 38 G N -0.870 107.932 108.800 0.003 0.000 2.642 38 G HA2 0.861 4.823 3.960 0.005 0.000 0.291 38 G HA3 0.861 4.823 3.960 0.005 0.000 0.291 38 G C 0.087 174.993 174.900 0.009 0.000 1.345 38 G CA -0.588 44.514 45.100 0.004 0.000 1.043 38 G HN 1.603 nan 8.290 nan 0.000 0.528 60 V N 0.723 120.620 119.914 -0.028 0.000 2.789 60 V HA 0.551 4.674 4.120 0.005 0.000 0.311 60 V C -1.253 174.788 176.094 -0.090 0.000 1.073 60 V CA -0.445 61.792 62.300 -0.106 0.000 0.921 60 V CB 2.005 33.725 31.823 -0.172 0.000 1.009 60 V HN 0.633 nan 8.190 nan 0.000 0.426 61 K N 5.356 125.662 120.400 -0.157 0.000 2.450 61 K HA 0.538 4.861 4.320 0.005 0.000 0.257 61 K C -1.729 174.775 176.600 -0.161 0.000 0.953 61 K CA -0.458 55.785 56.287 -0.073 0.000 0.844 61 K CB 1.069 33.559 32.500 -0.017 0.000 1.103 61 K HN 0.559 nan 8.250 nan 0.000 0.429 62 F N 2.306 122.255 119.950 -0.001 0.000 2.385 62 F HA 0.318 4.847 4.527 0.004 0.000 0.336 62 F C 0.322 176.119 175.800 -0.004 0.000 1.100 62 F CA -0.284 57.729 58.000 0.022 0.000 1.116 62 F CB 1.474 40.457 39.000 -0.029 0.000 1.166 62 F HN 0.399 nan 8.300 nan 0.000 0.511 63 E N 1.997 122.330 120.200 0.222 0.000 2.224 63 E HA 0.615 4.968 4.350 0.005 0.000 0.265 63 E C -1.528 175.169 176.600 0.162 0.000 0.878 63 E CA -0.783 55.690 56.400 0.121 0.000 0.759 63 E CB 2.727 32.471 29.700 0.073 0.000 1.164 63 E HN 0.266 nan 8.360 nan 0.000 0.414 64 V N 3.836 123.812 119.914 0.103 0.000 2.569 64 V HA 0.288 4.410 4.120 0.005 0.000 0.301 64 V C -0.430 175.699 176.094 0.058 0.000 1.044 64 V CA -0.756 61.608 62.300 0.105 0.000 0.874 64 V CB 1.564 33.430 31.823 0.072 0.000 1.002 64 V HN 0.616 nan 8.190 nan 0.000 0.424 65 L N 5.039 126.298 121.223 0.060 0.000 2.278 65 L HA 0.476 4.819 4.340 0.005 0.000 0.287 65 L C 0.819 177.709 176.870 0.033 0.000 1.072 65 L CA 0.002 54.866 54.840 0.040 0.000 0.819 65 L CB 1.511 43.593 42.059 0.038 0.000 1.176 65 L HN 0.886 nan 8.230 nan 0.000 0.435 66 T N -1.163 113.404 114.554 0.021 0.000 2.934 66 T HA 0.409 4.762 4.350 0.005 0.000 0.283 66 T C 1.095 175.802 174.700 0.011 0.000 1.005 66 T CA -0.034 62.074 62.100 0.013 0.000 1.041 66 T CB 1.879 70.748 68.868 0.002 0.000 1.042 66 T HN 0.628 nan 8.240 nan 0.000 0.505 67 E N 2.502 122.707 120.200 0.008 0.000 2.012 67 E HA -0.068 4.285 4.350 0.005 0.000 0.197 67 E C 0.935 177.537 176.600 0.003 0.000 1.007 67 E CA 1.853 58.257 56.400 0.005 0.000 0.816 67 E CB -0.937 28.765 29.700 0.003 0.000 0.762 67 E HN 0.991 nan 8.360 nan 0.000 0.451 68 N N -2.255 116.445 118.700 0.000 0.000 2.701 68 N HA 0.394 5.137 4.740 0.005 0.000 0.290 68 N C 0.368 175.877 175.510 -0.002 0.000 1.338 68 N CA -0.216 52.834 53.050 -0.001 0.000 0.799 68 N CB 1.327 39.812 38.487 -0.003 0.000 1.491 68 N HN 0.075 nan 8.380 nan 0.000 0.540 69 R N -0.321 120.179 120.500 -0.001 0.000 2.073 69 R HA -0.013 4.329 4.340 0.005 0.000 0.234 69 R C 0.891 177.187 176.300 -0.007 0.000 1.134 69 R CA 2.105 58.205 56.100 -0.001 0.000 0.952 69 R CB -1.335 28.966 30.300 0.002 0.000 0.850 69 R HN 0.817 nan 8.270 nan 0.000 0.433 73 E N 0.900 121.082 120.200 -0.030 0.000 2.106 73 E HA -0.083 4.270 4.350 0.005 0.000 0.192 73 E C 2.334 178.904 176.600 -0.051 0.000 0.984 73 E CA 1.531 57.910 56.400 -0.034 0.000 0.806 73 E CB -0.203 29.484 29.700 -0.022 0.000 0.750 73 E HN 0.626 nan 8.360 nan 0.000 0.458 74 K N 1.484 121.854 120.400 -0.051 0.000 2.026 74 K HA -0.126 4.197 4.320 0.005 0.000 0.208 74 K C 1.875 178.426 176.600 -0.083 0.000 1.048 74 K CA 1.459 57.709 56.287 -0.061 0.000 0.929 74 K CB -1.055 31.414 32.500 -0.052 0.000 0.713 74 K HN 0.068 nan 8.250 nan 0.000 0.439 75 I N 0.632 121.149 120.570 -0.088 0.000 2.226 75 I HA -0.220 3.952 4.170 0.005 0.000 0.245 75 I C 3.026 179.058 176.117 -0.142 0.000 1.100 75 I CA 1.134 62.362 61.300 -0.119 0.000 1.374 75 I CB -0.272 37.653 38.000 -0.125 0.000 1.057 75 I HN 0.417 nan 8.210 nan 0.000 0.413 76 A N 0.670 123.417 122.820 -0.122 0.000 1.877 76 A HA -0.237 4.085 4.320 0.005 0.000 0.216 76 A C 1.932 179.410 177.584 -0.177 0.000 1.186 76 A CA 2.140 54.094 52.037 -0.139 0.000 0.620 76 A CB -0.619 18.332 19.000 -0.081 0.000 0.822 76 A HN 0.341 nan 8.150 nan 0.000 0.443 77 D N -0.307 120.014 120.400 -0.132 0.000 2.097 77 D HA -0.153 4.490 4.640 0.005 0.000 0.195 77 D C 2.228 178.428 176.300 -0.167 0.000 0.989 77 D CA 1.469 55.390 54.000 -0.131 0.000 0.827 77 D CB -0.482 40.264 40.800 -0.089 0.000 0.966 77 D HN 0.592 nan 8.370 nan 0.000 0.456 78 Q N 0.235 119.939 119.800 -0.160 0.000 2.050 78 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 78 Q C 2.445 178.308 176.000 -0.229 0.000 0.980 78 Q CA 0.966 56.663 55.803 -0.177 0.000 0.840 78 Q CB -0.171 28.480 28.738 -0.145 0.000 0.898 78 Q HN 0.173 nan 8.270 nan 0.000 0.424 79 V N 1.111 120.892 119.914 -0.221 0.000 2.287 79 V HA -0.309 3.813 4.120 0.005 0.000 0.248 79 V C 2.322 178.158 176.094 -0.430 0.000 1.053 79 V CA 1.964 64.147 62.300 -0.195 0.000 1.027 79 V CB -1.054 30.626 31.823 -0.238 0.000 0.646 79 V HN 0.407 nan 8.190 nan 0.000 0.447 80 A N -0.128 122.288 122.820 -0.673 0.000 1.845 80 A HA -0.182 4.141 4.320 0.005 0.000 0.215 80 A C 2.203 179.612 177.584 -0.293 0.000 1.195 80 A CA 2.040 53.572 52.037 -0.841 0.000 0.616 80 A CB -0.601 18.107 19.000 -0.487 0.000 0.832 80 A HN 0.459 nan 8.150 nan 0.000 0.443 81 I N -0.087 120.352 120.570 -0.218 0.000 2.208 81 I HA -0.295 3.878 4.170 0.005 0.000 0.245 81 I C 3.099 179.109 176.117 -0.178 0.000 1.097 81 I CA 1.990 63.206 61.300 -0.140 0.000 1.363 81 I CB -0.445 37.475 38.000 -0.133 0.000 1.051 81 I HN 0.499 nan 8.210 nan 0.000 0.413 82 K N 0.326 120.521 120.400 -0.341 0.000 2.167 82 K HA -0.090 4.233 4.320 0.005 0.000 0.203 82 K C 1.462 177.689 176.600 -0.621 0.000 1.052 82 K CA 1.342 57.268 56.287 -0.602 0.000 0.956 82 K CB -0.606 31.314 32.500 -0.968 0.000 0.735 82 K HN 0.334 nan 8.250 nan 0.000 0.451 83 F N -2.198 117.803 119.950 0.085 0.000 2.789 83 F HA 0.364 4.893 4.527 0.003 0.000 0.320 83 F C 1.118 177.246 175.800 0.548 0.000 1.079 83 F CA -1.056 57.124 58.000 0.299 0.000 1.205 83 F CB 0.518 39.613 39.000 0.159 0.000 1.046 83 F HN -0.008 nan 8.300 nan 0.000 0.586 84 F N 1.050 121.150 119.950 0.250 0.000 2.802 84 F HA 0.008 4.538 4.527 0.004 0.000 0.300 84 F C 2.297 178.173 175.800 0.127 0.000 1.168 84 F CA 0.752 58.864 58.000 0.186 0.000 1.433 84 F CB -1.533 37.541 39.000 0.124 0.000 1.115 84 F HN -0.010 nan 8.300 nan 0.000 0.582 85 T N -4.363 110.356 114.554 0.275 0.000 3.044 85 T HA -0.007 4.346 4.350 0.005 0.000 0.255 85 T C 1.376 176.134 174.700 0.096 0.000 1.073 85 T CA 0.797 62.983 62.100 0.144 0.000 1.125 85 T CB 0.057 68.981 68.868 0.094 0.000 0.908 85 T HN 0.044 nan 8.240 nan 0.000 0.480 86 D N -0.228 120.256 120.400 0.140 0.000 2.388 86 D HA 0.197 4.839 4.640 0.005 0.000 0.208 86 D C -0.491 175.644 176.300 -0.275 0.000 1.035 86 D CA 0.412 54.377 54.000 -0.059 0.000 0.875 86 D CB 0.460 41.230 40.800 -0.051 0.000 0.984 86 D HN 0.407 nan 8.370 nan 0.000 0.508 87 Y N 0.076 120.452 120.300 0.128 0.000 2.576 87 Y HA 0.553 5.105 4.550 0.004 0.000 0.346 87 Y C 0.109 175.957 175.900 -0.087 0.000 1.018 87 Y CA -1.412 56.724 58.100 0.059 0.000 1.050 87 Y CB 1.502 40.038 38.460 0.126 0.000 1.280 87 Y HN -0.268 nan 8.280 nan 0.000 0.474 88 A N 1.022 123.861 122.820 0.031 0.000 2.354 88 A HA 0.801 5.124 4.320 0.005 0.000 0.269 88 A C 0.260 177.664 177.584 -0.301 0.000 1.109 88 A CA 0.509 52.458 52.037 -0.146 0.000 0.800 88 A CB -0.062 18.898 19.000 -0.065 0.000 1.045 88 A HN 1.105 nan 8.150 nan 0.000 0.489 89 G N -0.508 107.961 108.800 -0.552 0.000 2.355 89 G HA2 0.491 4.454 3.960 0.005 0.000 0.296 89 G HA3 0.491 4.454 3.960 0.005 0.000 0.296 89 G C -1.586 173.076 174.900 -0.397 0.000 1.507 89 G CA -0.198 44.579 45.100 -0.538 0.000 0.823 89 G HN 1.249 nan 8.290 nan 0.000 0.569 90 I N -0.368 120.223 120.570 0.036 0.000 2.894 90 I HA 0.796 4.969 4.170 0.005 0.000 0.302 90 I C -1.304 175.007 176.117 0.324 0.000 1.188 90 I CA -1.466 59.958 61.300 0.208 0.000 1.014 90 I CB 2.171 40.282 38.000 0.186 0.000 1.242 90 I HN 0.493 nan 8.210 nan 0.000 0.430 91 I N 6.885 127.652 120.570 0.329 0.000 2.569 91 I HA 0.440 4.613 4.170 0.005 0.000 0.290 91 I C -1.566 174.693 176.117 0.237 0.000 1.088 91 I CA -0.608 60.809 61.300 0.196 0.000 1.047 91 I CB 2.023 40.106 38.000 0.139 0.000 1.237 91 I HN 0.560 nan 8.210 nan 0.000 0.421 92 Y N 4.471 124.821 120.300 0.083 0.000 2.625 92 Y HA 0.791 5.344 4.550 0.005 0.000 0.338 92 Y C -1.599 174.330 175.900 0.049 0.000 1.123 92 Y CA -1.226 56.910 58.100 0.061 0.000 1.046 92 Y CB 1.320 39.814 38.460 0.057 0.000 1.299 92 Y HN 0.279 nan 8.280 nan 0.000 0.464 93 I N 2.154 122.867 120.570 0.238 0.000 2.530 93 I HA 0.563 4.735 4.170 0.005 0.000 0.297 93 I C -0.971 175.264 176.117 0.196 0.000 1.011 93 I CA -0.755 60.632 61.300 0.144 0.000 1.107 93 I CB 1.838 39.888 38.000 0.083 0.000 1.285 93 I HN 0.717 nan 8.210 nan 0.000 0.436 94 C N 2.876 122.270 119.300 0.156 0.000 2.561 94 C HA 0.344 4.807 4.460 0.005 0.000 0.319 94 C C 0.357 175.394 174.990 0.078 0.000 1.198 94 C CA -0.645 58.451 59.018 0.130 0.000 1.665 94 C CB 1.921 29.756 27.740 0.159 0.000 2.258 94 C HN 0.680 nan 8.230 nan 0.000 0.493 95 E N 0.780 121.016 120.200 0.059 0.000 2.316 95 E HA 0.552 4.905 4.350 0.005 0.000 0.275 95 E C 0.031 176.654 176.600 0.039 0.000 1.029 95 E CA -0.156 56.269 56.400 0.041 0.000 0.871 95 E CB 1.478 31.197 29.700 0.031 0.000 1.022 95 E HN 0.902 nan 8.360 nan 0.000 0.418 96 A N 2.805 125.644 122.820 0.032 0.000 2.435 96 A HA 0.648 4.970 4.320 0.005 0.000 0.304 96 A C -0.509 177.086 177.584 0.017 0.000 1.064 96 A CA -0.737 51.317 52.037 0.029 0.000 0.727 96 A CB 1.568 20.588 19.000 0.033 0.000 1.284 96 A HN 0.648 nan 8.150 nan 0.000 0.415 97 E N 1.922 122.130 120.200 0.013 0.000 2.141 97 E HA 0.494 4.847 4.350 0.005 0.000 0.259 97 E C -1.336 175.260 176.600 -0.005 0.000 0.883 97 E CA -0.466 55.934 56.400 -0.000 0.000 0.744 97 E CB 1.240 30.938 29.700 -0.003 0.000 1.150 97 E HN 0.430 nan 8.360 nan 0.000 0.420 98 V N 6.296 126.202 119.914 -0.013 0.000 2.470 98 V HA 0.004 4.127 4.120 0.005 0.000 0.276 98 V C 0.803 176.855 176.094 -0.069 0.000 1.040 98 V CA -0.009 62.279 62.300 -0.019 0.000 1.008 98 V CB 0.958 32.774 31.823 -0.011 0.000 0.990 98 V HN 0.801 nan 8.190 nan 0.000 0.477 99 L N 5.271 126.448 121.223 -0.076 0.000 2.286 99 L HA 0.353 4.696 4.340 0.005 0.000 0.203 99 L C 0.009 176.566 176.870 -0.523 0.000 1.068 99 L CA 1.164 55.860 54.840 -0.241 0.000 0.811 99 L CB -0.264 41.738 42.059 -0.096 0.000 0.989 99 L HN 0.585 nan 8.230 nan 0.000 0.467 100 Y N -1.601 118.702 120.300 0.005 0.000 2.615 100 Y HA 0.626 5.178 4.550 0.004 0.000 0.341 100 Y C 0.607 176.509 175.900 0.004 0.000 1.089 100 Y CA -0.722 57.381 58.100 0.004 0.000 1.049 100 Y CB 1.580 40.041 38.460 0.002 0.000 1.296 100 Y HN 0.039 nan 8.280 nan 0.000 0.470 101 G N 0.000 108.908 108.800 0.180 0.000 5.446 101 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 101 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 101 G CA 0.000 45.158 45.100 0.096 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925