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 1spp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARINGPDEcG RVIKDTSGSI SNTDRQKNLc TWTILMKPDQ KVRMAIPYLN DATA SEQUENCE LAcGKEYVEV FDGLLSGPSY GKLcAGAAIV FLSTANTMTI KYNRISGNSS DATA SEQUENCE SPFLIYFYGS SP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 R N -0.768 119.734 120.500 0.003 0.000 2.210 2 R HA 0.457 nan 4.340 nan 0.000 0.338 2 R C -0.869 175.431 176.300 -0.001 0.000 1.062 2 R CA -0.198 55.903 56.100 0.002 0.000 0.902 2 R CB 0.210 30.509 30.300 -0.003 0.000 1.050 2 R HN 0.123 8.393 8.270 0.000 0.000 0.461 3 I N 6.371 126.935 120.570 -0.010 0.000 2.396 3 I HA -0.007 nan 4.170 nan 0.000 0.292 3 I C -1.769 174.303 176.117 -0.074 0.000 0.999 3 I CA -0.806 60.476 61.300 -0.030 0.000 1.310 3 I CB 1.579 39.547 38.000 -0.054 0.000 1.404 3 I HN 0.968 9.068 8.210 -0.005 0.107 0.496 4 N N 6.337 125.014 118.700 -0.038 0.000 2.437 4 N HA 0.096 nan 4.740 nan 0.000 0.243 4 N C 1.742 177.250 175.510 -0.003 0.000 1.041 4 N CA -0.441 52.586 53.050 -0.038 0.000 0.940 4 N CB 0.771 39.252 38.487 -0.011 0.000 1.133 4 N HN 0.422 8.796 8.380 -0.010 0.000 0.506 5 G N 7.136 115.909 108.800 -0.045 0.000 2.766 5 G HA2 -0.362 nan 3.960 nan 0.000 0.222 5 G HA3 -0.362 nan 3.960 nan 0.000 0.222 5 G C -0.760 174.359 174.900 0.366 0.000 1.225 5 G CA 2.940 48.147 45.100 0.178 0.000 0.784 5 G HN 0.745 8.954 8.290 -0.134 0.000 0.631 6 P HA -0.196 nan 4.420 nan 0.000 0.217 6 P C 1.329 178.679 177.300 0.083 0.000 1.148 6 P CA 2.611 65.760 63.100 0.082 0.000 0.828 6 P CB -0.210 31.501 31.700 0.018 0.000 0.783 7 D N -2.662 117.791 120.400 0.089 0.000 2.224 7 D HA -0.118 nan 4.640 nan 0.000 0.205 7 D C 1.392 177.752 176.300 0.101 0.000 0.965 7 D CA 2.480 56.523 54.000 0.071 0.000 0.852 7 D CB -0.540 40.291 40.800 0.052 0.000 0.947 7 D HN -0.376 8.015 8.370 0.087 0.031 0.494 8 E N -2.003 118.310 120.200 0.188 0.000 2.476 8 E HA 0.193 nan 4.350 nan 0.000 0.196 8 E C -1.008 175.729 176.600 0.228 0.000 1.029 8 E CA -1.173 55.368 56.400 0.234 0.000 0.896 8 E CB 0.514 30.390 29.700 0.293 0.000 1.012 8 E HN -0.453 7.914 8.360 0.248 0.142 0.475 9 c N 0.126 118.776 118.600 0.084 0.000 2.611 9 c HA -0.241 nan 4.570 nan 0.000 0.416 9 c C 1.043 175.077 174.090 -0.093 0.000 1.366 9 c CA 2.017 58.252 56.329 -0.157 0.000 1.761 9 c CB -0.959 41.443 42.510 -0.181 0.000 2.619 9 c HN -0.802 7.438 8.230 0.101 0.051 0.606 10 G N 4.714 113.427 108.800 -0.144 0.000 2.189 10 G HA2 -0.441 nan 3.960 nan 0.000 0.267 10 G HA3 -0.441 nan 3.960 nan 0.000 0.267 10 G C -0.641 174.247 174.900 -0.021 0.000 0.975 10 G CA 0.578 45.630 45.100 -0.080 0.000 0.644 10 G HN 0.749 8.775 8.290 -0.259 0.109 0.537 11 R N -1.761 118.755 120.500 0.028 0.000 2.758 11 R HA 0.289 nan 4.340 nan 0.000 0.265 11 R C -1.343 175.000 176.300 0.070 0.000 1.016 11 R CA -1.543 54.589 56.100 0.053 0.000 1.040 11 R CB 3.194 33.538 30.300 0.074 0.000 1.152 11 R HN -0.477 7.760 8.270 0.050 0.063 0.503 12 V N 0.162 120.106 119.914 0.050 0.000 2.394 12 V HA 0.682 nan 4.120 nan 0.000 0.282 12 V C -1.160 174.959 176.094 0.042 0.000 1.031 12 V CA -1.792 60.533 62.300 0.042 0.000 0.881 12 V CB 0.878 32.715 31.823 0.023 0.000 0.982 12 V HN 0.068 8.283 8.190 0.040 0.000 0.451 13 I N 8.136 128.719 120.570 0.022 0.000 2.365 13 I HA 0.202 nan 4.170 nan 0.000 0.291 13 I C -0.283 175.851 176.117 0.027 0.000 1.004 13 I CA -0.288 61.021 61.300 0.015 0.000 1.311 13 I CB 1.561 39.519 38.000 -0.071 0.000 1.401 13 I HN 0.975 9.087 8.210 0.007 0.101 0.491 14 K N 5.336 125.782 120.400 0.077 0.000 2.374 14 K HA 0.075 nan 4.320 nan 0.000 0.202 14 K C -1.252 175.437 176.600 0.148 0.000 1.040 14 K CA -0.745 55.598 56.287 0.093 0.000 1.085 14 K CB 0.529 33.070 32.500 0.069 0.000 0.873 14 K HN 0.333 8.633 8.250 0.084 0.000 0.539 15 D N -0.364 120.168 120.400 0.221 0.000 2.455 15 D HA 0.010 nan 4.640 nan 0.000 0.241 15 D C 0.981 177.458 176.300 0.295 0.000 1.138 15 D CA 0.794 54.939 54.000 0.242 0.000 0.877 15 D CB 1.564 42.525 40.800 0.270 0.000 1.187 15 D HN -0.496 8.013 8.370 0.231 0.000 0.451 16 T N -0.898 113.751 114.554 0.158 0.000 2.929 16 T HA -0.170 nan 4.350 nan 0.000 0.271 16 T C -0.107 174.657 174.700 0.106 0.000 1.085 16 T CA 1.737 63.924 62.100 0.144 0.000 1.125 16 T CB 0.200 69.117 68.868 0.082 0.000 0.874 16 T HN 0.212 8.517 8.240 0.107 0.000 0.494 17 S N -2.937 112.723 115.700 -0.067 0.000 2.567 17 S HA 0.607 nan 4.470 nan 0.000 0.270 17 S C -1.415 172.780 174.600 -0.674 0.000 1.152 17 S CA -1.344 56.621 58.200 -0.392 0.000 0.835 17 S CB 2.345 65.446 63.200 -0.166 0.000 1.115 17 S HN -0.598 7.667 8.310 -0.034 0.025 0.459 18 G N -0.476 107.694 108.800 -1.050 0.000 2.336 18 G HA2 0.181 nan 3.960 nan 0.000 0.286 18 G HA3 0.181 nan 3.960 nan 0.000 0.286 18 G C -2.993 171.656 174.900 -0.418 0.000 1.269 18 G CA 0.962 45.690 45.100 -0.620 0.000 0.873 18 G HN -0.021 7.598 8.290 -1.119 0.000 0.494 19 S N -1.941 113.739 115.700 -0.032 0.000 2.541 19 S HA 0.904 nan 4.470 nan 0.000 0.271 19 S C -1.630 172.998 174.600 0.047 0.000 1.133 19 S CA -1.241 57.019 58.200 0.099 0.000 0.876 19 S CB 3.285 66.561 63.200 0.127 0.000 1.105 19 S HN 0.461 8.776 8.310 0.007 0.000 0.470 20 I N 1.774 122.300 120.570 -0.073 0.000 2.389 20 I HA 0.501 nan 4.170 nan 0.000 0.288 20 I C -1.578 174.323 176.117 -0.359 0.000 0.999 20 I CA -1.290 59.819 61.300 -0.317 0.000 1.129 20 I CB 2.701 40.293 38.000 -0.680 0.000 1.288 20 I HN 0.809 8.879 8.210 -0.054 0.108 0.444 21 S N 5.919 121.431 115.700 -0.312 0.000 2.442 21 S HA 0.314 nan 4.470 nan 0.000 0.297 21 S C 0.135 174.505 174.600 -0.384 0.000 1.131 21 S CA -1.753 56.267 58.200 -0.300 0.000 1.092 21 S CB 1.363 64.456 63.200 -0.179 0.000 0.998 21 S HN 0.137 8.291 8.310 -0.260 0.000 0.478 22 N N 7.673 126.015 118.700 -0.597 0.000 2.171 22 N HA -0.133 nan 4.740 nan 0.000 0.184 22 N C -0.497 174.775 175.510 -0.396 0.000 1.021 22 N CA 1.062 53.703 53.050 -0.682 0.000 0.854 22 N CB 0.743 38.322 38.487 -1.514 0.000 0.994 22 N HN 0.714 8.693 8.380 -0.669 0.000 0.426 23 T N -2.616 111.756 114.554 -0.305 0.000 0.541 23 T HA -0.198 nan 4.350 nan 0.000 0.774 23 T C -1.610 173.002 174.700 -0.148 0.000 0.992 23 T CA 0.967 62.964 62.100 -0.172 0.000 4.077 23 T CB 0.087 68.878 68.868 -0.128 0.000 2.303 23 T HN -0.193 7.851 8.240 -0.326 0.000 0.398 24 D N -1.686 118.668 120.400 -0.076 0.000 2.358 24 D HA -0.088 nan 4.640 nan 0.000 0.224 24 D C -0.331 175.951 176.300 -0.030 0.000 1.123 24 D CA 0.609 54.587 54.000 -0.037 0.000 0.833 24 D CB -0.660 40.137 40.800 -0.005 0.000 0.946 24 D HN 0.349 8.683 8.370 -0.061 0.000 0.505 25 R N -1.151 119.317 120.500 -0.053 0.000 2.688 25 R HA 0.131 nan 4.340 nan 0.000 0.396 25 R C -1.808 174.463 176.300 -0.048 0.000 1.081 25 R CA -0.857 55.223 56.100 -0.034 0.000 1.093 25 R CB -0.302 29.984 30.300 -0.023 0.000 1.338 25 R HN -0.336 7.780 8.270 -0.084 0.104 0.613 26 Q N 0.334 120.080 119.800 -0.089 0.000 2.312 26 Q HA 0.017 nan 4.340 nan 0.000 0.236 26 Q C -0.286 175.709 176.000 -0.008 0.000 0.965 26 Q CA -0.620 55.110 55.803 -0.122 0.000 0.894 26 Q CB 1.293 29.790 28.738 -0.402 0.000 1.225 26 Q HN -0.084 8.127 8.270 -0.099 0.000 0.478 27 K N 3.529 123.936 120.400 0.011 0.000 2.132 27 K HA -0.191 nan 4.320 nan 0.000 0.240 27 K C -0.389 176.299 176.600 0.147 0.000 1.036 27 K CA 0.785 57.101 56.287 0.049 0.000 0.888 27 K CB 0.591 33.094 32.500 0.005 0.000 1.071 27 K HN 0.180 8.413 8.250 -0.027 0.000 0.502 28 N N -2.262 116.483 118.700 0.075 0.000 2.396 28 N HA -0.177 nan 4.740 nan 0.000 0.180 28 N C -1.390 174.096 175.510 -0.040 0.000 1.028 28 N CA 2.328 55.400 53.050 0.037 0.000 0.893 28 N CB 0.469 38.949 38.487 -0.011 0.000 0.967 28 N HN 0.032 8.433 8.380 0.035 0.000 0.440 29 L N -3.590 117.621 121.223 -0.020 0.000 2.464 29 L HA 0.561 nan 4.340 nan 0.000 0.266 29 L C -2.278 174.542 176.870 -0.084 0.000 0.965 29 L CA -0.812 53.979 54.840 -0.083 0.000 0.833 29 L CB 3.092 45.089 42.059 -0.104 0.000 1.296 29 L HN -0.878 7.319 8.230 0.000 0.033 0.405 30 c N 7.909 126.418 118.600 -0.151 0.000 2.811 30 c HA 0.407 nan 4.570 nan 0.000 0.352 30 c C -2.629 171.087 174.090 -0.622 0.000 1.098 30 c CA -0.212 55.882 56.329 -0.393 0.000 1.295 30 c CB 3.351 45.590 42.510 -0.452 0.000 1.758 30 c HN 0.789 8.940 8.230 -0.131 0.000 0.488 31 T N 8.685 122.842 114.554 -0.662 0.000 2.893 31 T HA 0.776 nan 4.350 nan 0.000 0.293 31 T C -2.099 172.289 174.700 -0.520 0.000 1.027 31 T CA -0.172 61.628 62.100 -0.499 0.000 0.988 31 T CB 1.830 70.560 68.868 -0.230 0.000 1.043 31 T HN 0.119 8.020 8.240 -0.565 0.000 0.461 32 W N 3.114 124.423 121.300 0.015 0.000 2.957 32 W HA 0.563 nan 4.660 nan 0.000 0.336 32 W C -1.963 174.534 176.519 -0.037 0.000 1.087 32 W CA -1.404 55.928 57.345 -0.022 0.000 1.235 32 W CB 3.189 32.626 29.460 -0.038 0.000 1.399 32 W HN 0.840 9.066 8.180 0.076 0.000 0.480 33 T N 4.433 119.076 114.554 0.147 0.000 2.786 33 T HA 0.735 nan 4.350 nan 0.000 0.283 33 T C -1.664 173.040 174.700 0.007 0.000 0.992 33 T CA -1.890 60.247 62.100 0.062 0.000 0.954 33 T CB 1.139 70.021 68.868 0.024 0.000 0.934 33 T HN 0.278 8.603 8.240 0.142 0.000 0.440 34 I N 9.421 129.962 120.570 -0.048 0.000 2.331 34 I HA 0.694 nan 4.170 nan 0.000 0.292 34 I C -1.667 174.427 176.117 -0.039 0.000 0.998 34 I CA -0.530 60.691 61.300 -0.132 0.000 1.267 34 I CB 1.309 39.133 38.000 -0.295 0.000 1.386 34 I HN 1.049 9.247 8.210 -0.021 0.000 0.476 35 L N 7.809 129.026 121.223 -0.010 0.000 2.325 35 L HA 0.703 nan 4.340 nan 0.000 0.281 35 L C -1.613 175.288 176.870 0.052 0.000 1.004 35 L CA -1.183 53.672 54.840 0.024 0.000 0.823 35 L CB 2.240 44.314 42.059 0.026 0.000 1.236 35 L HN 0.548 8.768 8.230 -0.017 0.000 0.415 36 M N 3.669 123.305 119.600 0.060 0.000 2.762 36 M HA 0.227 nan 4.480 nan 0.000 0.306 36 M C -0.860 175.479 176.300 0.064 0.000 1.223 36 M CA -2.662 52.686 55.300 0.080 0.000 0.896 36 M CB 2.922 35.578 32.600 0.094 0.000 1.684 36 M HN 0.725 9.046 8.290 0.051 0.000 0.491 37 K N 1.630 122.069 120.400 0.065 0.000 2.469 37 K HA -0.002 nan 4.320 nan 0.000 0.274 37 K C 0.256 176.885 176.600 0.048 0.000 0.983 37 K CA -1.006 55.312 56.287 0.052 0.000 0.974 37 K CB -0.513 32.018 32.500 0.051 0.000 0.913 37 K HN 0.120 8.416 8.250 0.076 0.000 0.493 38 P HA -0.224 nan 4.420 nan 0.000 0.220 38 P C -0.863 176.460 177.300 0.038 0.000 1.144 38 P CA 2.317 65.438 63.100 0.036 0.000 0.800 38 P CB -0.221 31.496 31.700 0.029 0.000 0.772 39 D N -6.048 114.376 120.400 0.040 0.000 2.339 39 D HA -0.069 nan 4.640 nan 0.000 0.217 39 D C -0.176 176.153 176.300 0.049 0.000 1.050 39 D CA 0.098 54.122 54.000 0.040 0.000 0.856 39 D CB -0.345 40.477 40.800 0.037 0.000 0.922 39 D HN -0.017 8.319 8.370 0.041 0.058 0.518 40 Q N -0.650 119.183 119.800 0.056 0.000 2.297 40 Q HA 0.262 nan 4.340 nan 0.000 0.269 40 Q C -1.047 174.992 176.000 0.066 0.000 1.051 40 Q CA -0.872 54.971 55.803 0.067 0.000 0.869 40 Q CB 3.791 32.578 28.738 0.081 0.000 1.346 40 Q HN -0.315 7.814 8.270 0.054 0.173 0.457 41 K N -1.275 119.168 120.400 0.070 0.000 2.328 41 K HA 0.621 nan 4.320 nan 0.000 0.246 41 K C -1.458 175.178 176.600 0.059 0.000 0.955 41 K CA -1.556 54.770 56.287 0.064 0.000 0.817 41 K CB 3.823 36.360 32.500 0.061 0.000 1.208 41 K HN 0.226 8.522 8.250 0.077 0.000 0.432 42 V N 1.619 121.565 119.914 0.054 0.000 2.439 42 V HA 0.565 nan 4.120 nan 0.000 0.282 42 V C -0.918 175.159 176.094 -0.028 0.000 1.039 42 V CA -0.928 61.394 62.300 0.036 0.000 0.913 42 V CB 0.501 32.360 31.823 0.060 0.000 0.983 42 V HN 0.620 8.849 8.190 0.066 0.000 0.460 43 R N 5.294 125.686 120.500 -0.180 0.000 2.445 43 R HA 0.854 nan 4.340 nan 0.000 0.308 43 R C -2.008 174.187 176.300 -0.175 0.000 0.961 43 R CA -1.434 54.495 56.100 -0.286 0.000 0.862 43 R CB 2.602 32.487 30.300 -0.691 0.000 1.144 43 R HN 0.674 8.805 8.270 -0.232 0.000 0.447 44 M N 3.023 122.620 119.600 -0.006 0.000 2.501 44 M HA 0.709 nan 4.480 nan 0.000 0.293 44 M C -2.844 173.547 176.300 0.152 0.000 1.192 44 M CA -1.590 53.791 55.300 0.135 0.000 0.886 44 M CB 5.006 37.721 32.600 0.191 0.000 1.710 44 M HN 0.565 8.859 8.290 0.006 0.000 0.457 45 A N 3.485 126.426 122.820 0.201 0.000 2.549 45 A HA 0.887 nan 4.320 nan 0.000 0.297 45 A C -2.803 174.887 177.584 0.177 0.000 1.061 45 A CA -0.850 51.289 52.037 0.170 0.000 0.690 45 A CB 3.958 23.071 19.000 0.189 0.000 1.287 45 A HN 0.822 9.123 8.150 0.251 0.000 0.402 46 I N 0.521 121.161 120.570 0.116 0.000 2.411 46 I HA 0.504 nan 4.170 nan 0.000 0.284 46 I C -1.695 174.477 176.117 0.092 0.000 1.012 46 I CA -3.980 57.366 61.300 0.076 0.000 1.119 46 I CB 2.201 40.231 38.000 0.051 0.000 1.261 46 I HN 0.693 8.844 8.210 0.077 0.106 0.448 47 P HA -0.140 nan 4.420 nan 0.000 0.217 47 P C -1.134 176.306 177.300 0.233 0.000 1.150 47 P CA 2.081 65.295 63.100 0.189 0.000 0.832 47 P CB 0.401 32.248 31.700 0.245 0.000 0.787 48 Y N -2.730 117.594 120.300 0.040 0.000 2.348 48 Y HA 0.291 nan 4.550 nan 0.000 0.321 48 Y C -2.465 173.452 175.900 0.028 0.000 1.163 48 Y CA -0.732 57.387 58.100 0.032 0.000 1.070 48 Y CB 2.152 40.637 38.460 0.043 0.000 1.250 48 Y HN -0.687 7.713 8.280 0.200 0.000 0.425 49 L N 7.847 128.767 121.223 -0.505 0.000 2.356 49 L HA 0.454 nan 4.340 nan 0.000 0.277 49 L C -2.730 173.775 176.870 -0.608 0.000 0.996 49 L CA -0.614 53.952 54.840 -0.456 0.000 0.822 49 L CB 3.859 45.725 42.059 -0.322 0.000 1.256 49 L HN 0.940 8.756 8.230 -0.512 0.106 0.413 50 N N 6.520 124.960 118.700 -0.433 0.000 2.710 50 N HA 0.300 nan 4.740 nan 0.000 0.244 50 N C -1.479 173.988 175.510 -0.072 0.000 1.321 50 N CA -0.055 52.833 53.050 -0.271 0.000 0.758 50 N CB 0.098 38.431 38.487 -0.257 0.000 1.284 50 N HN 0.198 8.410 8.380 -0.279 0.000 0.530 51 L N -0.179 121.014 121.223 -0.051 0.000 2.399 51 L HA 0.372 nan 4.340 nan 0.000 0.265 51 L C -0.064 176.829 176.870 0.038 0.000 1.089 51 L CA -1.338 53.523 54.840 0.036 0.000 0.802 51 L CB 1.697 43.783 42.059 0.045 0.000 1.180 51 L HN 0.563 8.632 8.230 -0.096 0.104 0.454 52 A N 1.470 124.329 122.820 0.065 0.000 2.785 52 A HA 0.042 nan 4.320 nan 0.000 0.294 52 A C -0.795 176.815 177.584 0.044 0.000 1.597 52 A CA -0.741 51.327 52.037 0.051 0.000 1.283 52 A CB -1.419 17.617 19.000 0.059 0.000 1.088 52 A HN 0.547 9.107 8.150 0.094 -0.353 0.568 53 c N 3.003 121.621 118.600 0.031 0.000 2.597 53 c HA -0.306 nan 4.570 nan 0.000 0.412 53 c C 1.555 175.664 174.090 0.032 0.000 1.348 53 c CA 2.552 58.899 56.329 0.030 0.000 1.769 53 c CB -0.795 41.723 42.510 0.013 0.000 2.641 53 c HN 0.082 8.311 8.230 0.023 0.014 0.612 54 G N 3.492 112.315 108.800 0.039 0.000 2.284 54 G HA2 -0.395 nan 3.960 nan 0.000 0.230 54 G HA3 -0.395 nan 3.960 nan 0.000 0.230 54 G C -0.622 174.302 174.900 0.041 0.000 1.021 54 G CA 0.282 45.402 45.100 0.033 0.000 0.619 54 G HN 0.421 8.741 8.290 0.050 0.000 0.510 55 K N 1.462 121.886 120.400 0.040 0.000 2.306 55 K HA 0.194 nan 4.320 nan 0.000 0.200 55 K C -1.494 175.105 176.600 -0.002 0.000 1.083 55 K CA 0.777 57.079 56.287 0.026 0.000 0.959 55 K CB 2.015 34.532 32.500 0.029 0.000 0.994 55 K HN -0.075 8.096 8.250 0.042 0.104 0.492 56 E N -2.625 117.581 120.200 0.010 0.000 2.299 56 E HA 0.903 nan 4.350 nan 0.000 0.260 56 E C -1.739 174.880 176.600 0.031 0.000 0.944 56 E CA -1.465 54.889 56.400 -0.077 0.000 0.815 56 E CB 4.535 34.252 29.700 0.030 0.000 1.252 56 E HN -0.290 8.094 8.360 0.041 0.000 0.418 57 Y N -6.414 113.802 120.300 -0.140 0.000 2.662 57 Y HA 0.455 nan 4.550 nan 0.000 0.334 57 Y C -3.179 172.670 175.900 -0.084 0.000 1.185 57 Y CA -1.022 57.020 58.100 -0.097 0.000 1.074 57 Y CB 1.741 40.149 38.460 -0.088 0.000 1.330 57 Y HN -0.122 7.865 8.280 -0.488 0.000 0.458 58 V N 0.370 120.413 119.914 0.214 0.000 2.680 58 V HA 0.631 nan 4.120 nan 0.000 0.309 58 V C -2.130 174.085 176.094 0.201 0.000 1.052 58 V CA -1.383 61.015 62.300 0.164 0.000 0.908 58 V CB 3.058 34.898 31.823 0.027 0.000 1.001 58 V HN 0.636 8.952 8.190 0.210 0.000 0.431 59 E N 4.979 125.274 120.200 0.159 0.000 2.293 59 E HA 0.691 nan 4.350 nan 0.000 0.270 59 E C -2.294 174.193 176.600 -0.188 0.000 0.879 59 E CA -1.604 54.768 56.400 -0.047 0.000 0.756 59 E CB 4.585 34.263 29.700 -0.035 0.000 1.208 59 E HN 0.247 8.720 8.360 0.189 0.000 0.428 60 V N 3.718 123.390 119.914 -0.403 0.000 2.555 60 V HA 0.784 nan 4.120 nan 0.000 0.302 60 V C -1.435 174.394 176.094 -0.442 0.000 1.038 60 V CA -1.258 60.842 62.300 -0.333 0.000 0.887 60 V CB 2.337 33.749 31.823 -0.684 0.000 0.991 60 V HN 0.010 7.952 8.190 -0.415 0.000 0.434 61 F N 4.246 124.178 119.950 -0.029 0.000 2.495 61 F HA 0.515 nan 4.527 nan 0.000 0.327 61 F C -1.446 174.281 175.800 -0.121 0.000 1.103 61 F CA -1.928 55.993 58.000 -0.132 0.000 0.949 61 F CB 3.275 42.224 39.000 -0.084 0.000 1.142 61 F HN 1.107 9.436 8.300 0.226 0.106 0.457 62 D N 3.393 123.689 120.400 -0.174 0.000 2.435 62 D HA 0.049 nan 4.640 nan 0.000 0.230 62 D C -0.214 176.092 176.300 0.010 0.000 1.215 62 D CA -0.510 53.434 54.000 -0.092 0.000 0.947 62 D CB -0.268 40.350 40.800 -0.303 0.000 1.048 62 D HN 0.291 8.342 8.370 -0.351 0.109 0.512 63 G N 4.792 113.631 108.800 0.065 0.000 2.358 63 G HA2 -0.282 nan 3.960 nan 0.000 0.198 63 G HA3 -0.282 nan 3.960 nan 0.000 0.198 63 G C -1.989 172.933 174.900 0.037 0.000 1.220 63 G CA -0.624 44.500 45.100 0.041 0.000 1.187 63 G HN -0.565 7.786 8.290 0.100 0.000 0.544 64 L N 2.226 123.443 121.223 -0.009 0.000 2.567 64 L HA 0.279 nan 4.340 nan 0.000 0.238 64 L C 1.803 178.576 176.870 -0.162 0.000 1.168 64 L CA -1.592 53.212 54.840 -0.061 0.000 0.817 64 L CB 0.442 42.459 42.059 -0.070 0.000 1.409 64 L HN 0.187 8.409 8.230 -0.013 0.000 0.502 65 L N 0.109 121.144 121.223 -0.313 0.000 2.349 65 L HA -0.289 nan 4.340 nan 0.000 0.220 65 L C 0.355 176.870 176.870 -0.591 0.000 1.130 65 L CA 2.700 57.114 54.840 -0.711 0.000 0.791 65 L CB -0.235 41.492 42.059 -0.552 0.000 0.918 65 L HN 0.483 8.574 8.230 -0.230 0.000 0.444 66 S N -4.965 110.574 115.700 -0.268 0.000 2.575 66 S HA -0.011 nan 4.470 nan 0.000 0.215 66 S C 0.919 175.485 174.600 -0.057 0.000 0.966 66 S CA -0.456 57.657 58.200 -0.144 0.000 0.911 66 S CB 0.263 63.404 63.200 -0.099 0.000 0.780 66 S HN -0.384 7.759 8.310 -0.206 0.043 0.514 67 G N 3.446 112.227 108.800 -0.031 0.000 2.599 67 G HA2 0.259 nan 3.960 nan 0.000 0.264 67 G HA3 0.259 nan 3.960 nan 0.000 0.264 67 G C -2.479 172.474 174.900 0.087 0.000 1.200 67 G CA -1.627 43.488 45.100 0.024 0.000 0.896 67 G HN -0.355 7.685 8.290 -0.086 0.199 0.536 68 P HA -0.015 nan 4.420 nan 0.000 0.265 68 P C -1.356 175.830 177.300 -0.190 0.000 1.193 68 P CA 0.541 63.592 63.100 -0.082 0.000 0.765 68 P CB 0.776 32.388 31.700 -0.148 0.000 0.823 69 S N 2.754 118.343 115.700 -0.186 0.000 2.537 69 S HA 0.246 nan 4.470 nan 0.000 0.275 69 S C 0.072 174.440 174.600 -0.386 0.000 1.272 69 S CA -0.962 56.976 58.200 -0.438 0.000 1.050 69 S CB 0.908 63.871 63.200 -0.394 0.000 0.961 69 S HN -0.190 8.064 8.310 -0.093 0.000 0.496 70 Y N 5.812 125.936 120.300 -0.292 0.000 2.511 70 Y HA 0.000 nan 4.550 nan 0.000 0.279 70 Y C -0.228 175.609 175.900 -0.105 0.000 1.157 70 Y CA 0.287 58.308 58.100 -0.132 0.000 1.300 70 Y CB 0.257 38.626 38.460 -0.151 0.000 1.052 70 Y HN 0.598 8.501 8.280 -0.451 0.106 0.529 71 G N -1.719 107.022 108.800 -0.099 0.000 2.539 71 G HA2 -0.260 nan 3.960 nan 0.000 0.686 71 G HA3 -0.260 nan 3.960 nan 0.000 0.686 71 G C -2.382 172.443 174.900 -0.124 0.000 1.258 71 G CA -0.887 44.154 45.100 -0.098 0.000 0.846 71 G HN -0.584 7.486 8.290 -0.261 0.063 0.647 72 K N 0.598 120.903 120.400 -0.158 0.000 2.205 72 K HA 0.566 nan 4.320 nan 0.000 0.279 72 K C -0.911 175.650 176.600 -0.066 0.000 1.027 72 K CA 0.124 56.314 56.287 -0.163 0.000 0.932 72 K CB 0.876 33.102 32.500 -0.458 0.000 1.032 72 K HN 0.095 8.240 8.250 -0.174 0.000 0.466 73 L N 0.933 122.164 121.223 0.014 0.000 2.327 73 L HA 0.448 nan 4.340 nan 0.000 0.258 73 L C -0.155 176.723 176.870 0.013 0.000 1.024 73 L CA -0.863 53.982 54.840 0.009 0.000 0.825 73 L CB 3.631 45.705 42.059 0.025 0.000 1.386 73 L HN 0.922 9.090 8.230 0.074 0.106 0.417 74 c N -3.889 114.698 118.600 -0.021 0.000 4.100 74 c HA 0.338 nan 4.570 nan 0.000 0.393 74 c C -2.136 171.902 174.090 -0.086 0.000 1.619 74 c CA 0.011 56.321 56.329 -0.031 0.000 1.976 74 c CB 1.718 44.231 42.510 0.006 0.000 2.992 74 c HN 0.558 8.770 8.230 -0.030 0.000 0.694 75 A N -0.973 121.789 122.820 -0.096 0.000 2.594 75 A HA 0.629 nan 4.320 nan 0.000 0.295 75 A C -1.224 176.282 177.584 -0.131 0.000 1.071 75 A CA -0.499 51.452 52.037 -0.144 0.000 0.685 75 A CB 1.823 20.759 19.000 -0.107 0.000 1.285 75 A HN -0.744 7.364 8.150 -0.070 0.000 0.405 76 G N -2.219 106.476 108.800 -0.176 0.000 2.336 76 G HA2 -0.130 nan 3.960 nan 0.000 0.300 76 G HA3 -0.130 nan 3.960 nan 0.000 0.300 76 G C -3.463 171.395 174.900 -0.070 0.000 1.375 76 G CA 0.907 45.947 45.100 -0.100 0.000 0.885 76 G HN 0.351 8.470 8.290 -0.285 0.000 0.599 77 A N -1.393 121.433 122.820 0.010 0.000 2.455 77 A HA 0.534 nan 4.320 nan 0.000 0.300 77 A C -0.993 176.613 177.584 0.037 0.000 1.040 77 A CA -0.852 51.239 52.037 0.091 0.000 0.697 77 A CB 1.625 20.713 19.000 0.147 0.000 1.265 77 A HN 0.090 8.235 8.150 -0.009 0.000 0.407 78 A N 3.139 125.992 122.820 0.055 0.000 2.687 78 A HA -0.372 nan 4.320 nan 0.000 0.299 78 A C -0.371 177.183 177.584 -0.050 0.000 1.497 78 A CA 0.955 53.006 52.037 0.023 0.000 0.751 78 A CB -1.195 17.815 19.000 0.018 0.000 1.048 78 A HN 0.184 8.283 8.150 0.100 0.111 0.464 79 I N -0.948 119.579 120.570 -0.072 0.000 2.452 79 I HA -0.175 nan 4.170 nan 0.000 0.287 79 I C -1.062 174.884 176.117 -0.284 0.000 1.079 79 I CA 0.824 61.999 61.300 -0.207 0.000 1.387 79 I CB 0.301 38.218 38.000 -0.139 0.000 1.404 79 I HN -0.375 7.823 8.210 -0.020 0.000 0.522 80 V N 7.073 126.688 119.914 -0.499 0.000 2.769 80 V HA 0.616 nan 4.120 nan 0.000 0.312 80 V C -0.898 174.708 176.094 -0.813 0.000 1.061 80 V CA -1.217 60.830 62.300 -0.421 0.000 0.931 80 V CB 3.078 34.776 31.823 -0.210 0.000 1.010 80 V HN 0.151 8.003 8.190 -0.564 0.000 0.433 81 F N 3.032 122.872 119.950 -0.183 0.000 2.601 81 F HA 0.342 nan 4.527 nan 0.000 0.309 81 F C -2.386 173.286 175.800 -0.214 0.000 1.089 81 F CA -1.034 56.766 58.000 -0.333 0.000 0.940 81 F CB 4.303 43.017 39.000 -0.476 0.000 1.273 81 F HN 0.582 8.844 8.300 -0.063 0.000 0.450 82 L N 2.563 123.793 121.223 0.011 0.000 2.406 82 L HA 0.635 nan 4.340 nan 0.000 0.272 82 L C -1.743 175.223 176.870 0.159 0.000 0.980 82 L CA -1.430 53.443 54.840 0.054 0.000 0.831 82 L CB 3.267 45.346 42.059 0.033 0.000 1.253 82 L HN 0.084 8.286 8.230 -0.047 0.000 0.406 83 S N 5.265 121.065 115.700 0.166 0.000 2.645 83 S HA 0.347 nan 4.470 nan 0.000 0.266 83 S C 0.672 175.362 174.600 0.150 0.000 1.258 83 S CA -0.382 57.948 58.200 0.217 0.000 0.990 83 S CB 1.224 64.518 63.200 0.157 0.000 0.967 83 S HN 0.022 8.399 8.310 0.112 0.000 0.556 84 T N -6.582 108.048 114.554 0.128 0.000 3.057 84 T HA 0.128 nan 4.350 nan 0.000 0.254 84 T C -0.363 174.377 174.700 0.066 0.000 1.094 84 T CA -0.122 62.030 62.100 0.088 0.000 1.088 84 T CB 0.041 68.951 68.868 0.071 0.000 0.934 84 T HN 0.358 9.001 8.240 0.127 -0.326 0.497 85 A N 1.599 124.458 122.820 0.066 0.000 2.726 85 A HA 0.390 nan 4.320 nan 0.000 0.248 85 A C -0.956 176.662 177.584 0.057 0.000 1.249 85 A CA -1.256 50.813 52.037 0.053 0.000 0.846 85 A CB 1.849 20.874 19.000 0.041 0.000 1.391 85 A HN -0.584 7.612 8.150 0.077 0.000 0.497 86 N N -2.685 116.045 118.700 0.050 0.000 2.362 86 N HA -0.082 nan 4.740 nan 0.000 0.204 86 N C -1.123 174.416 175.510 0.049 0.000 1.166 86 N CA 0.710 53.792 53.050 0.053 0.000 0.831 86 N CB 0.041 38.557 38.487 0.048 0.000 1.008 86 N HN 0.273 8.679 8.380 0.043 0.000 0.472 87 T N -0.004 114.579 114.554 0.049 0.000 2.912 87 T HA 0.474 nan 4.350 nan 0.000 0.299 87 T C -2.496 172.239 174.700 0.058 0.000 1.052 87 T CA -0.645 61.480 62.100 0.042 0.000 0.996 87 T CB 2.102 70.988 68.868 0.030 0.000 1.070 87 T HN -0.737 7.445 8.240 0.054 0.090 0.465 88 M N 6.512 126.143 119.600 0.053 0.000 2.371 88 M HA 0.451 nan 4.480 nan 0.000 0.287 88 M C -2.571 173.780 176.300 0.085 0.000 1.149 88 M CA -0.075 55.276 55.300 0.085 0.000 0.929 88 M CB 4.285 36.936 32.600 0.084 0.000 1.683 88 M HN 0.510 8.818 8.290 0.030 0.000 0.470 89 T N 7.386 122.028 114.554 0.146 0.000 2.829 89 T HA 0.888 nan 4.350 nan 0.000 0.280 89 T C -1.722 173.141 174.700 0.272 0.000 0.999 89 T CA -0.505 61.702 62.100 0.178 0.000 0.983 89 T CB 1.926 70.868 68.868 0.123 0.000 0.968 89 T HN 0.520 8.871 8.240 0.184 0.000 0.446 90 I N 4.374 125.113 120.570 0.283 0.000 2.465 90 I HA 0.695 nan 4.170 nan 0.000 0.291 90 I C -2.427 173.877 176.117 0.311 0.000 1.014 90 I CA -0.932 60.565 61.300 0.329 0.000 1.093 90 I CB 3.082 41.342 38.000 0.433 0.000 1.267 90 I HN 0.928 9.303 8.210 0.275 0.000 0.431 91 K N 6.663 127.231 120.400 0.279 0.000 2.463 91 K HA 0.617 nan 4.320 nan 0.000 0.255 91 K C -2.257 174.410 176.600 0.113 0.000 0.942 91 K CA -1.642 54.733 56.287 0.146 0.000 0.814 91 K CB 3.871 36.528 32.500 0.260 0.000 1.122 91 K HN 0.712 9.131 8.250 0.282 0.000 0.425 92 Y N 8.110 128.333 120.300 -0.130 0.000 2.328 92 Y HA 0.363 nan 4.550 nan 0.000 0.337 92 Y C -2.930 172.826 175.900 -0.241 0.000 1.008 92 Y CA -1.342 56.705 58.100 -0.089 0.000 1.129 92 Y CB 2.438 40.915 38.460 0.029 0.000 1.185 92 Y HN 1.036 9.149 8.280 -0.106 0.103 0.476 93 N N 7.876 125.876 118.700 -1.167 0.000 2.310 93 N HA 0.530 nan 4.740 nan 0.000 0.292 93 N C -2.955 171.907 175.510 -1.079 0.000 1.049 93 N CA -0.623 51.807 53.050 -1.033 0.000 0.849 93 N CB 3.666 41.592 38.487 -0.935 0.000 1.532 93 N HN 0.160 7.804 8.380 -1.227 0.000 0.479 94 R N 5.345 125.454 120.500 -0.651 0.000 2.476 94 R HA 0.498 nan 4.340 nan 0.000 0.305 94 R C -0.873 175.327 176.300 -0.167 0.000 0.965 94 R CA -1.543 54.343 56.100 -0.357 0.000 0.867 94 R CB 2.916 33.123 30.300 -0.155 0.000 1.176 94 R HN 0.739 8.623 8.270 -0.472 0.103 0.447 95 I N 7.829 128.336 120.570 -0.104 0.000 2.347 95 I HA -0.036 nan 4.170 nan 0.000 0.294 95 I C -0.824 175.281 176.117 -0.020 0.000 1.090 95 I CA 1.201 62.475 61.300 -0.042 0.000 1.314 95 I CB -0.457 37.540 38.000 -0.006 0.000 1.423 95 I HN 0.761 8.808 8.210 -0.106 0.099 0.503 96 S N 7.363 123.054 115.700 -0.015 0.000 3.339 96 S HA -0.258 nan 4.470 nan 0.000 0.856 96 S C -1.130 173.477 174.600 0.012 0.000 1.139 96 S CA 0.602 58.803 58.200 0.000 0.000 1.044 96 S CB 0.132 63.335 63.200 0.004 0.000 0.721 96 S HN 0.340 8.636 8.310 -0.023 0.000 0.267 97 G N 1.131 109.943 108.800 0.019 0.000 2.340 97 G HA2 -0.226 nan 3.960 nan 0.000 0.527 97 G HA3 -0.226 nan 3.960 nan 0.000 0.527 97 G C -2.229 172.692 174.900 0.034 0.000 1.381 97 G CA -0.527 44.592 45.100 0.031 0.000 1.001 97 G HN -0.319 7.979 8.290 0.015 0.000 0.626 98 N N -2.521 116.202 118.700 0.037 0.000 2.503 98 N HA 0.088 nan 4.740 nan 0.000 0.210 98 N C 0.039 175.573 175.510 0.039 0.000 1.077 98 N CA 0.484 53.554 53.050 0.033 0.000 0.855 98 N CB 0.928 39.429 38.487 0.023 0.000 1.323 98 N HN 0.241 8.645 8.380 0.038 0.000 0.452 99 S N -1.597 114.131 115.700 0.045 0.000 2.646 99 S HA 0.276 nan 4.470 nan 0.000 0.276 99 S C -1.236 173.409 174.600 0.075 0.000 1.222 99 S CA -0.504 57.724 58.200 0.047 0.000 1.014 99 S CB 0.951 64.175 63.200 0.041 0.000 0.991 99 S HN -0.367 7.970 8.310 0.045 0.000 0.533 100 S N -0.373 115.362 115.700 0.058 0.000 2.566 100 S HA 0.310 nan 4.470 nan 0.000 0.298 100 S C -1.121 173.528 174.600 0.081 0.000 1.083 100 S CA -1.202 57.046 58.200 0.079 0.000 0.978 100 S CB 2.282 65.446 63.200 -0.061 0.000 1.073 100 S HN -0.186 8.036 8.310 0.030 0.105 0.491 101 S N 4.221 120.017 115.700 0.160 0.000 2.465 101 S HA 0.354 nan 4.470 nan 0.000 0.279 101 S C -2.059 172.654 174.600 0.188 0.000 1.201 101 S CA -1.253 57.054 58.200 0.179 0.000 1.053 101 S CB 0.539 63.874 63.200 0.225 0.000 0.953 101 S HN -0.083 8.667 8.310 0.246 -0.293 0.488 102 P HA 0.209 nan 4.420 nan 0.000 0.274 102 P C -2.178 175.242 177.300 0.199 0.000 1.231 102 P CA -0.117 62.999 63.100 0.028 0.000 0.790 102 P CB 0.706 32.414 31.700 0.013 0.000 0.951 103 F N -5.778 114.165 119.950 -0.013 0.000 2.744 103 F HA 0.371 nan 4.527 nan 0.000 0.311 103 F C -2.878 172.876 175.800 -0.077 0.000 1.144 103 F CA -1.750 56.241 58.000 -0.016 0.000 0.938 103 F CB 1.715 40.716 39.000 0.002 0.000 1.292 103 F HN -0.507 7.587 8.300 -0.342 0.000 0.444 104 L N -0.480 120.808 121.223 0.108 0.000 2.334 104 L HA 0.822 nan 4.340 nan 0.000 0.273 104 L C -1.004 175.797 176.870 -0.115 0.000 1.013 104 L CA -1.363 53.393 54.840 -0.140 0.000 0.816 104 L CB 3.028 44.890 42.059 -0.328 0.000 1.278 104 L HN 0.293 8.630 8.230 0.179 0.000 0.431 105 I N 0.993 121.447 120.570 -0.194 0.000 2.447 105 I HA 0.247 nan 4.170 nan 0.000 0.287 105 I C -1.685 174.399 176.117 -0.056 0.000 1.023 105 I CA -0.814 60.448 61.300 -0.064 0.000 1.083 105 I CB 2.806 40.818 38.000 0.020 0.000 1.245 105 I HN 0.341 8.408 8.210 -0.238 0.000 0.434 106 Y N 6.324 126.722 120.300 0.163 0.000 2.419 106 Y HA 0.746 nan 4.550 nan 0.000 0.328 106 Y C -1.153 174.888 175.900 0.234 0.000 1.162 106 Y CA -1.715 56.466 58.100 0.136 0.000 1.174 106 Y CB 1.938 40.456 38.460 0.097 0.000 1.228 106 Y HN 0.727 9.065 8.280 0.097 0.000 0.473 107 F N -2.626 117.463 119.950 0.231 0.000 2.668 107 F HA 0.890 nan 4.527 nan 0.000 0.309 107 F C -3.093 172.815 175.800 0.180 0.000 1.117 107 F CA -1.588 56.476 58.000 0.105 0.000 0.951 107 F CB 3.627 42.659 39.000 0.053 0.000 1.323 107 F HN 0.311 8.625 8.300 0.023 0.000 0.451 108 Y N -4.196 116.225 120.300 0.201 0.000 2.662 108 Y HA 0.545 nan 4.550 nan 0.000 0.334 108 Y C -2.267 173.725 175.900 0.152 0.000 1.185 108 Y CA -1.428 56.720 58.100 0.079 0.000 1.074 108 Y CB 1.741 40.186 38.460 -0.025 0.000 1.330 108 Y HN 0.506 8.793 8.280 0.013 0.000 0.458 109 G N -0.870 108.145 108.800 0.357 0.000 2.353 109 G HA2 0.211 nan 3.960 nan 0.000 0.284 109 G HA3 0.211 nan 3.960 nan 0.000 0.284 109 G C -1.516 173.566 174.900 0.303 0.000 1.172 109 G CA -1.179 44.066 45.100 0.243 0.000 0.854 109 G HN 0.033 8.532 8.290 0.347 0.000 0.485 110 S N 4.088 119.902 115.700 0.189 0.000 2.520 110 S HA 0.201 nan 4.470 nan 0.000 0.324 110 S C -0.858 173.815 174.600 0.122 0.000 1.069 110 S CA -1.169 57.147 58.200 0.194 0.000 1.121 110 S CB 0.361 63.643 63.200 0.136 0.000 0.971 110 S HN 0.676 8.949 8.310 0.117 0.107 0.463 111 S N 8.531 124.297 115.700 0.110 0.000 2.420 111 S HA 0.525 nan 4.470 nan 0.000 0.313 111 S C -2.156 172.483 174.600 0.064 0.000 1.079 111 S CA -3.473 54.773 58.200 0.076 0.000 1.104 111 S CB -0.016 63.224 63.200 0.065 0.000 0.969 111 S HN 0.351 8.735 8.310 0.123 0.000 0.471 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.128 63.100 0.047 0.000 0.800 112 P CB 0.000 31.727 31.700 0.044 0.000 0.726