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 2x6g_1_I DATA FIRST_RESID 3 DATA SEQUENCE LAADTPTAcc FSYTSRQIPQ NFIAAYFETS SQcSKPGVIF LTKRSRQVcA DATA SEQUENCE DPSEEWVQKY VSDLELS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.012 0.000 1.165 3 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 3 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 4 A N 0.614 123.425 122.820 -0.015 0.000 2.261 4 A HA 1.096 5.416 4.320 0.000 0.000 0.323 4 A C 0.635 178.210 177.584 -0.014 0.000 1.107 4 A CA -0.061 51.968 52.037 -0.014 0.000 0.883 4 A CB 1.256 20.247 19.000 -0.014 0.000 1.251 4 A HN 2.608 nan 8.150 nan 0.000 0.502 5 A N -0.466 122.347 122.820 -0.012 0.000 2.337 5 A HA 0.630 4.950 4.320 0.000 0.000 0.331 5 A C -0.341 177.237 177.584 -0.011 0.000 1.137 5 A CA -0.192 51.838 52.037 -0.011 0.000 0.807 5 A CB 0.301 19.296 19.000 -0.008 0.000 1.250 5 A HN 0.997 nan 8.150 nan 0.000 0.468 6 D N 0.728 121.122 120.400 -0.010 0.000 2.751 6 D HA -0.141 4.499 4.640 0.000 0.000 0.233 6 D C 0.580 176.874 176.300 -0.011 0.000 1.149 6 D CA 1.707 55.702 54.000 -0.009 0.000 0.682 6 D CB -1.837 38.959 40.800 -0.006 0.000 1.068 6 D HN 0.948 nan 8.370 nan 0.000 0.429 7 T N -2.137 112.408 114.554 -0.016 0.000 2.813 7 T HA 0.505 4.856 4.350 0.000 0.000 0.297 7 T C -1.671 173.017 174.700 -0.019 0.000 1.036 7 T CA -1.272 60.816 62.100 -0.020 0.000 1.044 7 T CB 1.158 70.008 68.868 -0.029 0.000 0.993 7 T HN -0.173 nan 8.240 nan 0.000 0.535 8 P HA 0.339 nan 4.420 nan 0.000 0.272 8 P C -0.419 176.867 177.300 -0.024 0.000 1.230 8 P CA -0.463 62.628 63.100 -0.014 0.000 0.788 8 P CB 0.336 32.030 31.700 -0.010 0.000 0.949 9 T N -1.461 113.083 114.554 -0.017 0.000 2.824 9 T HA 0.671 5.021 4.350 0.000 0.000 0.282 9 T C -0.436 174.249 174.700 -0.025 0.000 0.993 9 T CA -0.883 61.199 62.100 -0.030 0.000 0.967 9 T CB 0.734 69.586 68.868 -0.027 0.000 0.960 9 T HN 0.443 nan 8.240 nan 0.000 0.441 10 A N 3.229 126.023 122.820 -0.043 0.000 2.451 10 A HA 0.566 4.886 4.320 0.000 0.000 0.266 10 A C 0.420 177.971 177.584 -0.055 0.000 1.119 10 A CA -0.587 51.429 52.037 -0.035 0.000 0.786 10 A CB -0.780 18.191 19.000 -0.049 0.000 1.061 10 A HN 1.029 nan 8.150 nan 0.000 0.503 11 c N 1.436 119.994 118.600 -0.071 0.000 2.529 11 c HA 0.601 5.171 4.570 0.000 0.000 0.329 11 c C 0.220 174.151 174.090 -0.265 0.000 1.194 11 c CA -0.696 55.502 56.329 -0.218 0.000 1.779 11 c CB 0.977 43.262 42.510 -0.374 0.000 2.322 11 c HN 0.846 nan 8.230 nan 0.000 0.500 12 c N 1.797 120.194 118.600 -0.337 0.000 2.295 12 c HA 0.457 5.027 4.570 0.000 0.000 0.331 12 c C 0.530 174.318 174.090 -0.504 0.000 1.280 12 c CA -0.310 55.870 56.329 -0.249 0.000 1.746 12 c CB -0.910 41.571 42.510 -0.049 0.000 2.328 12 c HN 0.914 nan 8.230 nan 0.000 0.521 13 F N 1.747 121.627 119.950 -0.116 0.000 2.678 13 F HA 0.207 4.734 4.527 0.000 0.000 0.305 13 F C 1.363 177.015 175.800 -0.248 0.000 1.090 13 F CA 0.092 57.999 58.000 -0.154 0.000 1.272 13 F CB 0.100 39.049 39.000 -0.085 0.000 1.060 13 F HN 0.680 nan 8.300 nan 0.000 0.576 14 S N -2.144 113.429 115.700 -0.212 0.000 2.636 14 S HA 0.619 5.089 4.470 0.000 0.000 0.268 14 S C -1.622 172.765 174.600 -0.355 0.000 1.159 14 S CA -0.859 57.123 58.200 -0.362 0.000 0.815 14 S CB 1.611 64.751 63.200 -0.100 0.000 1.130 14 S HN -0.061 nan 8.310 nan 0.000 0.471 15 Y N 0.277 120.626 120.300 0.080 0.000 2.509 15 Y HA 0.701 5.252 4.550 0.000 0.000 0.341 15 Y C 0.951 176.927 175.900 0.126 0.000 1.038 15 Y CA -0.965 57.193 58.100 0.096 0.000 1.089 15 Y CB 1.492 40.003 38.460 0.084 0.000 1.241 15 Y HN 0.823 nan 8.280 nan 0.000 0.468 16 T N 0.695 115.457 114.554 0.347 0.000 2.916 16 T HA 0.129 4.479 4.350 0.000 0.000 0.303 16 T C 1.109 175.954 174.700 0.242 0.000 1.025 16 T CA 0.392 62.651 62.100 0.266 0.000 1.142 16 T CB 0.340 69.384 68.868 0.293 0.000 0.947 16 T HN 0.851 nan 8.240 nan 0.000 0.544 17 S N 4.582 120.370 115.700 0.145 0.000 2.425 17 S HA 0.115 4.585 4.470 0.000 0.000 0.225 17 S C 1.009 175.619 174.600 0.017 0.000 1.024 17 S CA -0.142 58.115 58.200 0.095 0.000 0.951 17 S CB 0.020 63.259 63.200 0.064 0.000 0.796 17 S HN 0.754 nan 8.310 nan 0.000 0.498 18 R N 1.227 121.717 120.500 -0.016 0.000 2.536 18 R HA 0.358 4.698 4.340 0.000 0.000 0.279 18 R C -0.608 175.508 176.300 -0.307 0.000 1.001 18 R CA -0.588 55.434 56.100 -0.130 0.000 1.027 18 R CB 0.703 30.956 30.300 -0.078 0.000 1.096 18 R HN 0.265 nan 8.270 nan 0.000 0.502 19 Q N 2.916 122.405 119.800 -0.519 0.000 2.296 19 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 19 Q C -0.760 174.974 176.000 -0.443 0.000 0.942 19 Q CA -0.752 54.505 55.803 -0.911 0.000 0.939 19 Q CB 0.942 29.083 28.738 -0.996 0.000 1.198 19 Q HN 0.447 nan 8.270 nan 0.000 0.429 20 I N 6.835 127.226 120.570 -0.298 0.000 2.634 20 I HA 0.132 4.302 4.170 0.000 0.000 0.284 20 I C -2.019 174.061 176.117 -0.062 0.000 1.124 20 I CA -1.840 59.428 61.300 -0.054 0.000 1.417 20 I CB 0.279 38.362 38.000 0.139 0.000 1.396 20 I HN 0.518 nan 8.210 nan 0.000 0.571 21 P HA 0.025 nan 4.420 nan 0.000 0.268 21 P C 0.166 177.301 177.300 -0.275 0.000 1.205 21 P CA -0.217 62.657 63.100 -0.376 0.000 0.771 21 P CB 0.519 31.682 31.700 -0.895 0.000 0.858 22 Q N 2.764 122.380 119.800 -0.307 0.000 2.172 22 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 22 Q C 1.430 177.259 176.000 -0.285 0.000 0.964 22 Q CA 1.249 56.727 55.803 -0.540 0.000 0.855 22 Q CB -0.176 28.100 28.738 -0.770 0.000 0.918 22 Q HN 0.454 nan 8.270 nan 0.000 0.444 23 N N -0.303 118.291 118.700 -0.178 0.000 2.571 23 N HA -0.143 4.597 4.740 0.000 0.000 0.189 23 N C 0.721 176.380 175.510 0.248 0.000 1.154 23 N CA 0.821 53.868 53.050 -0.005 0.000 0.907 23 N CB -0.537 37.957 38.487 0.011 0.000 0.977 23 N HN 0.355 nan 8.380 nan 0.000 0.449 24 F N 0.172 120.090 119.950 -0.053 0.000 2.765 24 F HA 0.269 4.796 4.527 0.000 0.000 0.302 24 F C 0.472 176.277 175.800 0.009 0.000 1.111 24 F CA -0.601 57.393 58.000 -0.010 0.000 1.359 24 F CB 0.490 39.497 39.000 0.010 0.000 1.097 24 F HN -0.083 nan 8.300 nan 0.000 0.577 25 I N 0.480 121.142 120.570 0.154 0.000 2.353 25 I HA 0.201 4.371 4.170 0.000 0.000 0.293 25 I C 0.903 177.084 176.117 0.107 0.000 0.992 25 I CA -0.041 61.331 61.300 0.120 0.000 1.268 25 I CB 1.160 39.166 38.000 0.011 0.000 1.387 25 I HN -0.068 nan 8.210 nan 0.000 0.478 26 A N 5.041 127.945 122.820 0.141 0.000 1.973 26 A HA 0.700 5.020 4.320 0.000 0.000 0.210 26 A C 0.908 178.557 177.584 0.107 0.000 1.200 26 A CA 0.835 52.938 52.037 0.110 0.000 0.707 26 A CB 0.294 19.358 19.000 0.107 0.000 0.862 26 A HN 0.806 nan 8.150 nan 0.000 0.461 27 A N -1.869 121.041 122.820 0.150 0.000 2.557 27 A HA 0.649 4.969 4.320 0.000 0.000 0.292 27 A C -1.237 176.427 177.584 0.134 0.000 1.139 27 A CA -0.129 51.934 52.037 0.044 0.000 0.665 27 A CB 0.297 19.213 19.000 -0.140 0.000 1.285 27 A HN 1.320 nan 8.150 nan 0.000 0.433 28 Y N -1.689 118.416 120.300 -0.325 0.000 2.588 28 Y HA 0.887 5.436 4.550 -0.000 0.000 0.343 28 Y C -1.738 173.667 175.900 -0.826 0.000 1.065 28 Y CA -1.853 56.053 58.100 -0.323 0.000 1.038 28 Y CB 1.260 39.620 38.460 -0.167 0.000 1.297 28 Y HN 0.611 nan 8.280 nan 0.000 0.467 29 F N 0.469 120.258 119.950 -0.269 0.000 2.601 29 F HA 0.475 5.002 4.527 0.000 0.000 0.309 29 F C -0.611 175.138 175.800 -0.085 0.000 1.089 29 F CA -1.067 56.739 58.000 -0.323 0.000 0.940 29 F CB 2.369 41.250 39.000 -0.199 0.000 1.273 29 F HN 0.514 nan 8.300 nan 0.000 0.450 30 E N 0.566 120.836 120.200 0.116 0.000 2.313 30 E HA 0.413 4.763 4.350 0.000 0.000 0.272 30 E C -0.407 176.220 176.600 0.044 0.000 1.038 30 E CA -0.727 55.719 56.400 0.076 0.000 0.863 30 E CB 1.276 31.019 29.700 0.072 0.000 1.060 30 E HN 0.620 nan 8.360 nan 0.000 0.402 31 T N -0.450 114.108 114.554 0.006 0.000 2.899 31 T HA 0.131 4.481 4.350 0.000 0.000 0.295 31 T C 0.524 175.211 174.700 -0.021 0.000 1.033 31 T CA -0.982 61.109 62.100 -0.016 0.000 1.084 31 T CB 1.466 70.310 68.868 -0.041 0.000 0.979 31 T HN 0.334 nan 8.240 nan 0.000 0.532 32 S N 1.500 117.183 115.700 -0.029 0.000 2.552 32 S HA 0.045 4.515 4.470 0.000 0.000 0.289 32 S C 1.794 176.378 174.600 -0.027 0.000 1.304 32 S CA -0.089 58.096 58.200 -0.024 0.000 1.063 32 S CB -0.103 63.081 63.200 -0.027 0.000 0.848 32 S HN 1.128 nan 8.310 nan 0.000 0.499 33 S N 3.868 119.557 115.700 -0.017 0.000 2.441 33 S HA -0.233 4.237 4.470 0.000 0.000 0.242 33 S C 1.466 176.057 174.600 -0.016 0.000 1.018 33 S CA 1.566 59.757 58.200 -0.015 0.000 0.988 33 S CB -0.568 62.626 63.200 -0.009 0.000 0.778 33 S HN 0.892 nan 8.310 nan 0.000 0.498 34 Q N 0.026 119.815 119.800 -0.017 0.000 2.311 34 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 34 Q C 0.709 176.698 176.000 -0.018 0.000 0.954 34 Q CA 0.368 56.164 55.803 -0.012 0.000 0.885 34 Q CB -0.327 28.407 28.738 -0.007 0.000 0.963 34 Q HN 0.590 nan 8.270 nan 0.000 0.471 35 c N 1.146 119.720 118.600 -0.044 0.000 2.689 35 c HA -0.004 4.566 4.570 0.000 0.000 0.409 35 c C 2.250 176.296 174.090 -0.074 0.000 1.293 35 c CA 0.083 56.360 56.329 -0.087 0.000 2.136 35 c CB 0.727 43.142 42.510 -0.158 0.000 2.719 35 c HN 0.553 nan 8.230 nan 0.000 0.644 36 S N 0.823 116.471 115.700 -0.087 0.000 2.423 36 S HA -0.053 4.417 4.470 0.000 0.000 0.231 36 S C 0.323 174.894 174.600 -0.048 0.000 1.014 36 S CA 0.962 59.147 58.200 -0.024 0.000 0.965 36 S CB -0.143 63.106 63.200 0.082 0.000 0.785 36 S HN 0.822 nan 8.310 nan 0.000 0.495 37 K N 1.733 122.059 120.400 -0.123 0.000 2.328 37 K HA 0.541 4.861 4.320 0.000 0.000 0.246 37 K C -3.002 173.587 176.600 -0.019 0.000 0.955 37 K CA -2.548 53.709 56.287 -0.050 0.000 0.817 37 K CB 1.584 34.039 32.500 -0.075 0.000 1.208 37 K HN 0.069 nan 8.250 nan 0.000 0.432 38 P HA 0.251 nan 4.420 nan 0.000 0.274 38 P C -0.582 176.757 177.300 0.065 0.000 1.237 38 P CA -0.315 62.797 63.100 0.019 0.000 0.793 38 P CB 1.127 32.824 31.700 -0.004 0.000 0.977 39 G N -0.477 108.324 108.800 0.002 0.000 2.667 39 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 39 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 39 G C -1.968 172.889 174.900 -0.072 0.000 1.467 39 G CA -0.421 44.691 45.100 0.020 0.000 0.852 39 G HN 0.368 nan 8.290 nan 0.000 0.521 40 V N 1.387 121.210 119.914 -0.152 0.000 2.555 40 V HA 0.562 4.683 4.120 0.000 0.000 0.302 40 V C -0.176 175.782 176.094 -0.227 0.000 1.038 40 V CA -0.656 61.497 62.300 -0.245 0.000 0.887 40 V CB 1.690 33.203 31.823 -0.518 0.000 0.991 40 V HN 0.633 nan 8.190 nan 0.000 0.434 41 I N 4.593 125.080 120.570 -0.138 0.000 2.339 41 I HA 0.440 4.610 4.170 0.000 0.000 0.290 41 I C -0.854 175.242 176.117 -0.035 0.000 0.994 41 I CA -0.193 61.099 61.300 -0.015 0.000 1.191 41 I CB 1.251 39.313 38.000 0.104 0.000 1.343 41 I HN 0.387 nan 8.210 nan 0.000 0.458 42 F N 6.196 126.286 119.950 0.233 0.000 2.397 42 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 42 F C -0.126 175.823 175.800 0.248 0.000 1.090 42 F CA -0.739 57.411 58.000 0.250 0.000 1.065 42 F CB 1.452 40.610 39.000 0.262 0.000 1.184 42 F HN 0.210 nan 8.300 nan 0.000 0.499 43 L N 3.117 124.617 121.223 0.462 0.000 2.305 43 L HA 0.499 4.839 4.340 0.000 0.000 0.284 43 L C 0.223 177.254 176.870 0.269 0.000 1.013 43 L CA -0.256 54.785 54.840 0.335 0.000 0.819 43 L CB 1.110 43.382 42.059 0.355 0.000 1.227 43 L HN 0.749 nan 8.230 nan 0.000 0.417 44 T N 0.855 115.539 114.554 0.217 0.000 2.788 44 T HA 0.262 4.612 4.350 0.000 0.000 0.287 44 T C 1.007 175.771 174.700 0.106 0.000 1.007 44 T CA -0.271 61.928 62.100 0.165 0.000 1.005 44 T CB 0.706 69.658 68.868 0.141 0.000 1.012 44 T HN 0.714 nan 8.240 nan 0.000 0.530 45 K N 0.001 120.437 120.400 0.059 0.000 2.211 45 K HA 0.020 4.340 4.320 0.000 0.000 0.203 45 K C 1.775 178.378 176.600 0.006 0.000 1.050 45 K CA 0.775 57.078 56.287 0.026 0.000 0.945 45 K CB 0.027 32.523 32.500 -0.007 0.000 0.732 45 K HN 0.426 nan 8.250 nan 0.000 0.451 46 R N 0.536 121.029 120.500 -0.012 0.000 2.568 46 R HA 0.171 4.511 4.340 0.000 0.000 0.288 46 R C -0.070 176.243 176.300 0.022 0.000 1.077 46 R CA 0.088 56.181 56.100 -0.012 0.000 1.102 46 R CB 0.325 30.597 30.300 -0.047 0.000 1.278 46 R HN 0.034 nan 8.270 nan 0.000 0.560 47 S N 0.329 116.059 115.700 0.050 0.000 3.228 47 S HA -0.119 4.351 4.470 0.000 0.000 0.282 47 S C 0.220 174.867 174.600 0.078 0.000 1.286 47 S CA 0.790 59.029 58.200 0.065 0.000 1.066 47 S CB -0.727 62.499 63.200 0.043 0.000 1.277 47 S HN 0.398 nan 8.310 nan 0.000 0.661 48 R N 1.833 122.387 120.500 0.090 0.000 2.438 48 R HA 0.365 4.705 4.340 0.000 0.000 0.287 48 R C 0.462 176.850 176.300 0.147 0.000 1.077 48 R CA 0.148 56.311 56.100 0.105 0.000 1.034 48 R CB 0.313 30.675 30.300 0.104 0.000 0.993 48 R HN 0.563 nan 8.270 nan 0.000 0.459 49 Q N 1.254 121.136 119.800 0.137 0.000 2.256 49 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 49 Q C -0.736 175.374 176.000 0.183 0.000 0.936 49 Q CA -0.733 55.170 55.803 0.167 0.000 0.903 49 Q CB 2.397 31.206 28.738 0.119 0.000 1.263 49 Q HN 0.217 nan 8.270 nan 0.000 0.440 50 V N 1.675 121.734 119.914 0.243 0.000 2.577 50 V HA 0.252 4.372 4.120 0.000 0.000 0.303 50 V C -0.440 175.808 176.094 0.256 0.000 1.042 50 V CA -0.937 61.520 62.300 0.263 0.000 0.872 50 V CB 1.867 33.893 31.823 0.338 0.000 0.998 50 V HN 0.928 nan 8.190 nan 0.000 0.423 51 c N 4.566 123.297 118.600 0.219 0.000 2.576 51 c HA 0.768 5.338 4.570 0.000 0.000 0.401 51 c C 0.803 175.074 174.090 0.301 0.000 1.314 51 c CA -0.074 56.385 56.329 0.216 0.000 1.855 51 c CB -0.339 42.284 42.510 0.187 0.000 2.537 51 c HN 1.028 nan 8.230 nan 0.000 0.578 52 A N 2.953 125.889 122.820 0.194 0.000 2.435 52 A HA 0.577 4.897 4.320 0.000 0.000 0.304 52 A C -0.793 176.580 177.584 -0.352 0.000 1.064 52 A CA -0.376 51.699 52.037 0.064 0.000 0.727 52 A CB 0.822 19.833 19.000 0.020 0.000 1.284 52 A HN 0.768 nan 8.150 nan 0.000 0.415 53 D N 2.677 122.678 120.400 -0.665 0.000 2.342 53 D HA 0.239 4.880 4.640 0.000 0.000 0.260 53 D C -1.549 174.370 176.300 -0.635 0.000 1.278 53 D CA -1.586 51.724 54.000 -1.151 0.000 0.910 53 D CB 1.091 41.408 40.800 -0.805 0.000 1.079 53 D HN 0.116 nan 8.370 nan 0.000 0.496 54 P HA -0.131 nan 4.420 nan 0.000 0.223 54 P C 1.029 178.152 177.300 -0.294 0.000 1.144 54 P CA 0.899 63.787 63.100 -0.354 0.000 0.783 54 P CB 0.125 31.676 31.700 -0.249 0.000 0.771 55 S N -2.525 113.005 115.700 -0.284 0.000 2.548 55 S HA 0.071 4.541 4.470 0.000 0.000 0.215 55 S C 0.694 175.191 174.600 -0.172 0.000 0.976 55 S CA -0.234 57.854 58.200 -0.186 0.000 0.908 55 S CB -0.551 62.570 63.200 -0.131 0.000 0.781 55 S HN 0.135 nan 8.310 nan 0.000 0.519 56 E N 1.304 121.362 120.200 -0.236 0.000 2.349 56 E HA 0.214 4.564 4.350 0.000 0.000 0.265 56 E C 0.489 176.955 176.600 -0.222 0.000 1.064 56 E CA -0.308 55.984 56.400 -0.179 0.000 0.886 56 E CB 0.743 30.358 29.700 -0.143 0.000 1.036 56 E HN 0.378 nan 8.360 nan 0.000 0.413 57 E N 2.328 122.483 120.200 -0.076 0.000 2.072 57 E HA -0.152 4.198 4.350 0.000 0.000 0.191 57 E C 1.928 178.500 176.600 -0.046 0.000 0.985 57 E CA 1.072 57.446 56.400 -0.044 0.000 0.801 57 E CB -0.114 29.604 29.700 0.029 0.000 0.750 57 E HN 0.741 nan 8.360 nan 0.000 0.452 58 W N 1.213 122.435 121.300 -0.129 0.000 2.342 58 W HA -0.134 4.526 4.660 0.000 0.000 0.297 58 W C 1.565 177.874 176.519 -0.349 0.000 1.213 58 W CA 0.584 57.787 57.345 -0.237 0.000 1.251 58 W CB -1.012 28.235 29.460 -0.356 0.000 1.136 58 W HN -0.152 nan 8.180 nan 0.000 0.526 59 V N 2.268 121.477 119.914 -1.175 0.000 2.270 59 V HA -0.319 3.801 4.120 0.000 0.000 0.245 59 V C 2.839 178.738 176.094 -0.323 0.000 1.043 59 V CA 2.559 64.285 62.300 -0.955 0.000 1.014 59 V CB -1.135 30.098 31.823 -0.983 0.000 0.645 59 V HN 0.169 nan 8.190 nan 0.000 0.447 60 Q N -0.311 119.315 119.800 -0.289 0.000 2.181 60 Q HA -0.231 4.110 4.340 0.000 0.000 0.205 60 Q C 2.408 178.360 176.000 -0.080 0.000 0.980 60 Q CA 1.350 57.049 55.803 -0.173 0.000 0.862 60 Q CB -0.227 28.425 28.738 -0.144 0.000 0.905 60 Q HN 0.447 nan 8.270 nan 0.000 0.429 61 K N 0.403 120.797 120.400 -0.010 0.000 2.103 61 K HA -0.116 4.204 4.320 0.000 0.000 0.204 61 K C 1.746 178.455 176.600 0.183 0.000 1.052 61 K CA 1.171 57.513 56.287 0.092 0.000 0.945 61 K CB -0.113 32.482 32.500 0.158 0.000 0.722 61 K HN 0.354 nan 8.250 nan 0.000 0.443 62 Y N 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