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 3i1s_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.312 176.300 0.020 0.000 0.893 2 R CA 0.000 56.110 56.100 0.016 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N 1.411 117.127 115.700 0.025 0.000 2.310 3 S HA 0.141 4.611 4.470 -0.000 0.000 0.201 3 S C 1.150 175.760 174.600 0.017 0.000 1.032 3 S CA 0.292 58.504 58.200 0.019 0.000 0.993 3 S CB -0.235 62.976 63.200 0.019 0.000 0.970 3 S HN 0.078 nan 8.310 nan 0.000 0.446 4 L N 2.190 123.427 121.223 0.024 0.000 2.636 4 L HA 0.343 4.683 4.340 -0.000 0.000 0.163 4 L C 1.028 177.913 176.870 0.025 0.000 1.052 4 L CA 0.455 55.308 54.840 0.021 0.000 1.170 4 L CB -0.080 41.999 42.059 0.033 0.000 1.864 4 L HN 0.548 nan 8.230 nan 0.000 0.472 5 K N -0.748 119.668 120.400 0.026 0.000 2.750 5 K HA 0.413 4.733 4.320 -0.000 0.000 0.272 5 K C -0.803 175.812 176.600 0.025 0.000 0.975 5 K CA -0.624 55.676 56.287 0.022 0.000 1.410 5 K CB -0.549 31.961 32.500 0.016 0.000 3.286 5 K HN -0.108 nan 8.250 nan 0.000 1.039 6 K N 0.929 121.341 120.400 0.019 0.000 2.351 6 K HA 0.460 4.780 4.320 -0.000 0.000 0.287 6 K C -0.175 176.431 176.600 0.010 0.000 1.068 6 K CA 0.957 57.254 56.287 0.015 0.000 0.998 6 K CB -0.138 32.369 32.500 0.011 0.000 0.968 6 K HN 0.806 nan 8.250 nan 0.000 0.464 7 G N 3.929 112.732 108.800 0.005 0.000 3.251 7 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.680 7 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.680 7 G C -2.514 172.367 174.900 -0.031 0.000 1.129 7 G CA -1.382 43.703 45.100 -0.026 0.000 0.994 7 G HN 0.358 nan 8.290 nan 0.000 0.450 8 P HA 0.325 nan 4.420 nan 0.000 0.265 8 P C 0.282 177.529 177.300 -0.088 0.000 1.187 8 P CA -0.170 62.874 63.100 -0.094 0.000 0.766 8 P CB 0.345 31.834 31.700 -0.352 0.000 0.820 9 F N 4.028 123.909 119.950 -0.116 0.000 2.418 9 F HA 0.465 4.992 4.527 -0.000 0.000 0.341 9 F C -0.083 175.643 175.800 -0.123 0.000 1.120 9 F CA 0.110 58.052 58.000 -0.097 0.000 1.232 9 F CB 0.280 39.252 39.000 -0.048 0.000 1.175 9 F HN 0.170 nan 8.300 nan 0.000 0.569 10 I N 1.519 121.312 120.570 -1.295 0.000 3.298 10 I HA 0.415 4.585 4.170 -0.000 0.000 0.315 10 I C -1.557 173.870 176.117 -1.150 0.000 1.293 10 I CA -0.973 59.717 61.300 -1.017 0.000 0.926 10 I CB 1.420 39.105 38.000 -0.525 0.000 1.321 10 I HN 0.357 nan 8.210 nan 0.000 0.487 11 D N 0.616 120.621 120.400 -0.659 0.000 2.384 11 D HA 0.436 5.076 4.640 -0.000 0.000 0.250 11 D C 0.518 176.599 176.300 -0.365 0.000 1.029 11 D CA -0.718 52.999 54.000 -0.473 0.000 0.990 11 D CB 1.417 41.936 40.800 -0.468 0.000 1.175 11 D HN 0.472 nan 8.370 nan 0.000 0.532 12 L N 1.187 122.281 121.223 -0.216 0.000 2.162 12 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 12 L C 1.980 178.789 176.870 -0.101 0.000 1.086 12 L CA 1.489 56.256 54.840 -0.121 0.000 0.778 12 L CB -0.648 41.396 42.059 -0.025 0.000 0.928 12 L HN 0.593 nan 8.230 nan 0.000 0.446 13 H N 0.375 119.430 119.070 -0.025 0.000 2.395 13 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 13 H C 2.085 177.409 175.328 -0.006 0.000 1.070 13 H CA 1.392 57.437 56.048 -0.006 0.000 1.356 13 H CB -0.806 28.965 29.762 0.014 0.000 1.401 13 H HN 0.376 nan 8.280 nan 0.000 0.524 14 L N 0.391 121.245 121.223 -0.616 0.000 2.191 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 14 L C 2.627 179.412 176.870 -0.143 0.000 1.103 14 L CA 1.302 55.968 54.840 -0.289 0.000 0.769 14 L CB -1.394 40.451 42.059 -0.357 0.000 0.908 14 L HN 0.244 nan 8.230 nan 0.000 0.438 15 L N -0.061 121.068 121.223 -0.156 0.000 2.046 15 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 15 L C 2.191 179.033 176.870 -0.046 0.000 1.077 15 L CA 1.458 56.240 54.840 -0.097 0.000 0.747 15 L CB -0.295 41.703 42.059 -0.101 0.000 0.896 15 L HN 0.282 nan 8.230 nan 0.000 0.432 16 K N -0.351 120.036 120.400 -0.022 0.000 2.611 16 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 16 K C 0.976 177.589 176.600 0.022 0.000 1.026 16 K CA 0.087 56.379 56.287 0.008 0.000 1.063 16 K CB 0.186 32.703 32.500 0.029 0.000 0.839 16 K HN 0.251 nan 8.250 nan 0.000 0.505 17 K N -0.574 119.834 120.400 0.012 0.000 2.424 17 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 17 K C 1.751 178.356 176.600 0.008 0.000 1.190 17 K CA 0.288 56.591 56.287 0.027 0.000 0.935 17 K CB -0.050 32.479 32.500 0.048 0.000 1.087 17 K HN -0.004 nan 8.250 nan 0.000 0.524 18 V N 1.822 121.729 119.914 -0.011 0.000 2.575 18 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 18 V C 1.057 177.143 176.094 -0.012 0.000 1.045 18 V CA 1.092 63.383 62.300 -0.014 0.000 1.065 18 V CB 0.124 31.931 31.823 -0.025 0.000 0.717 18 V HN 0.131 nan 8.190 nan 0.000 0.467 19 E N 0.448 120.638 120.200 -0.016 0.000 2.516 19 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 19 E C 1.608 178.205 176.600 -0.005 0.000 1.069 19 E CA 0.317 56.709 56.400 -0.013 0.000 0.876 19 E CB -0.049 29.640 29.700 -0.019 0.000 0.843 19 E HN 0.505 nan 8.360 nan 0.000 0.530 20 K N 0.397 120.797 120.400 0.000 0.000 2.354 20 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 20 K C 1.479 178.083 176.600 0.007 0.000 1.045 20 K CA 0.479 56.770 56.287 0.007 0.000 1.026 20 K CB 0.424 32.933 32.500 0.015 0.000 0.866 20 K HN 0.025 nan 8.250 nan 0.000 0.530 21 A N 0.824 123.646 122.820 0.003 0.000 2.123 21 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 21 A C 1.953 179.538 177.584 0.001 0.000 1.152 21 A CA 0.548 52.587 52.037 0.003 0.000 0.728 21 A CB -0.096 18.903 19.000 -0.001 0.000 0.814 21 A HN 0.053 nan 8.150 nan 0.000 0.464 22 V N 0.049 119.963 119.914 -0.000 0.000 2.232 22 V HA -0.134 3.986 4.120 -0.000 0.000 0.239 22 V C 1.381 177.475 176.094 0.001 0.000 1.040 22 V CA 1.668 63.968 62.300 -0.001 0.000 0.996 22 V CB -0.843 30.979 31.823 -0.003 0.000 0.638 22 V HN 0.506 nan 8.190 nan 0.000 0.453 23 E N -0.145 120.056 120.200 0.002 0.000 2.594 23 E HA 0.219 4.569 4.350 -0.000 0.000 0.300 23 E C 0.686 177.289 176.600 0.005 0.000 1.568 23 E CA 0.527 56.929 56.400 0.003 0.000 1.811 23 E CB 0.274 29.975 29.700 0.002 0.000 1.458 23 E HN 0.460 nan 8.360 nan 0.000 0.470 24 S N -1.631 114.073 115.700 0.006 0.000 5.768 24 S HA 0.418 4.888 4.470 -0.000 0.000 0.129 24 S C 0.687 175.292 174.600 0.008 0.000 1.124 24 S CA 0.401 58.606 58.200 0.008 0.000 1.411 24 S CB -0.268 62.938 63.200 0.010 0.000 1.995 24 S HN 0.528 nan 8.310 nan 0.000 0.565 25 G N 2.177 110.982 108.800 0.008 0.000 2.460 25 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.207 25 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.207 25 G C -1.189 173.718 174.900 0.011 0.000 1.170 25 G CA 0.062 45.167 45.100 0.009 0.000 1.151 25 G HN 0.653 nan 8.290 nan 0.000 0.575 26 D N 1.626 122.034 120.400 0.013 0.000 2.443 26 D HA 0.488 5.128 4.640 -0.000 0.000 0.239 26 D C 0.313 176.623 176.300 0.018 0.000 1.136 26 D CA 0.747 54.757 54.000 0.017 0.000 0.879 26 D CB 0.516 41.328 40.800 0.020 0.000 1.195 26 D HN 0.499 nan 8.370 nan 0.000 0.443 27 K N 1.733 122.145 120.400 0.020 0.000 2.318 27 K HA 0.361 4.681 4.320 -0.000 0.000 0.265 27 K C -0.298 176.316 176.600 0.024 0.000 1.055 27 K CA -0.954 55.346 56.287 0.021 0.000 0.896 27 K CB 1.250 33.763 32.500 0.022 0.000 1.479 27 K HN 0.137 nan 8.250 nan 0.000 0.449 28 K N 1.179 121.594 120.400 0.024 0.000 2.098 28 K HA 0.311 4.631 4.320 -0.000 0.000 0.244 28 K C -2.501 174.115 176.600 0.027 0.000 1.014 28 K CA -2.127 54.175 56.287 0.025 0.000 0.917 28 K CB 0.198 32.711 32.500 0.023 0.000 1.072 28 K HN 0.281 nan 8.250 nan 0.000 0.477 29 P HA -0.048 nan 4.420 nan 0.000 0.250 29 P C -0.676 176.639 177.300 0.024 0.000 1.161 29 P CA 0.121 63.235 63.100 0.024 0.000 0.863 29 P CB -0.087 31.625 31.700 0.021 0.000 0.827 30 L N 4.831 126.071 121.223 0.029 0.000 2.515 30 L HA 0.068 4.408 4.340 -0.000 0.000 0.281 30 L C 1.398 178.290 176.870 0.037 0.000 1.131 30 L CA 0.366 55.232 54.840 0.042 0.000 0.905 30 L CB -0.470 41.619 42.059 0.050 0.000 1.246 30 L HN 0.324 nan 8.230 nan 0.000 0.463 31 R N 1.059 121.572 120.500 0.021 0.000 2.522 31 R HA 0.380 4.720 4.340 -0.000 0.000 0.284 31 R C -0.031 176.246 176.300 -0.038 0.000 1.032 31 R CA -0.182 55.873 56.100 -0.076 0.000 1.049 31 R CB 0.268 30.421 30.300 -0.245 0.000 0.956 31 R HN 0.460 nan 8.270 nan 0.000 0.422 32 T N 3.212 117.719 114.554 -0.079 0.000 3.071 32 T HA 0.272 4.622 4.350 -0.000 0.000 0.311 32 T C -0.508 174.186 174.700 -0.011 0.000 1.042 32 T CA -0.741 61.416 62.100 0.095 0.000 1.028 32 T CB 0.684 69.625 68.868 0.122 0.000 1.068 32 T HN 0.768 nan 8.240 nan 0.000 0.451 33 W N 3.086 124.551 121.300 0.274 0.000 3.223 33 W HA 0.204 4.864 4.660 0.000 0.000 0.389 33 W C 0.761 177.331 176.519 0.085 0.000 1.118 33 W CA -0.606 56.832 57.345 0.156 0.000 1.902 33 W CB 0.317 29.845 29.460 0.113 0.000 1.094 33 W HN 0.544 nan 8.180 nan 0.000 0.666 34 S N 0.701 116.584 115.700 0.305 0.000 2.582 34 S HA 0.025 4.495 4.470 -0.000 0.000 0.249 34 S C 0.893 175.595 174.600 0.170 0.000 1.072 34 S CA -0.444 57.907 58.200 0.251 0.000 1.115 34 S CB -0.486 62.907 63.200 0.322 0.000 0.790 34 S HN 0.282 nan 8.310 nan 0.000 0.459 35 R N 1.703 122.276 120.500 0.121 0.000 4.113 35 R HA 0.264 4.604 4.340 -0.000 0.000 0.179 35 R C 0.809 177.175 176.300 0.111 0.000 1.781 35 R CA 0.051 56.204 56.100 0.088 0.000 1.402 35 R CB -0.520 29.806 30.300 0.043 0.000 1.375 35 R HN 0.310 nan 8.270 nan 0.000 0.786 36 R N -0.146 120.436 120.500 0.137 0.000 2.658 36 R HA 0.125 4.465 4.340 -0.000 0.000 0.223 36 R C -0.417 176.001 176.300 0.197 0.000 0.985 36 R CA -0.052 56.139 56.100 0.151 0.000 1.290 36 R CB 0.582 30.975 30.300 0.156 0.000 1.723 36 R HN 0.327 nan 8.270 nan 0.000 0.527 37 S N -0.022 115.788 115.700 0.184 0.000 2.693 37 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 37 S C -0.242 174.437 174.600 0.132 0.000 1.192 37 S CA -0.223 58.076 58.200 0.166 0.000 0.994 37 S CB 1.591 64.823 63.200 0.052 0.000 1.012 37 S HN 0.245 nan 8.310 nan 0.000 0.550 38 T N 1.205 115.827 114.554 0.115 0.000 2.904 38 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 38 T C 0.401 175.206 174.700 0.174 0.000 1.018 38 T CA -0.691 61.512 62.100 0.172 0.000 1.075 38 T CB -0.065 68.943 68.868 0.234 0.000 0.986 38 T HN 0.536 nan 8.240 nan 0.000 0.523 39 I N 2.000 122.683 120.570 0.189 0.000 2.373 39 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 39 I C -0.688 175.500 176.117 0.119 0.000 1.124 39 I CA -0.852 60.514 61.300 0.110 0.000 1.273 39 I CB -0.688 37.327 38.000 0.024 0.000 1.578 39 I HN 0.294 nan 8.210 nan 0.000 0.572 40 F N 4.286 124.209 119.950 -0.045 0.000 2.390 40 F HA 0.346 4.873 4.527 -0.000 0.000 0.307 40 F C -0.689 175.078 175.800 -0.056 0.000 1.227 40 F CA -1.563 56.409 58.000 -0.047 0.000 1.179 40 F CB -0.010 38.961 39.000 -0.048 0.000 1.280 40 F HN 0.157 nan 8.300 nan 0.000 0.548 41 P HA -0.252 nan 4.420 nan 0.000 0.217 41 P C 0.750 178.056 177.300 0.010 0.000 1.162 41 P CA 2.235 65.338 63.100 0.005 0.000 0.901 41 P CB -0.059 31.653 31.700 0.021 0.000 0.793 42 N N 0.367 119.091 118.700 0.039 0.000 2.060 42 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 42 N C 0.820 176.323 175.510 -0.012 0.000 1.028 42 N CA 1.349 54.404 53.050 0.010 0.000 0.861 42 N CB -1.328 37.164 38.487 0.008 0.000 1.029 42 N HN 0.240 nan 8.380 nan 0.000 0.428 43 M N 0.890 120.486 119.600 -0.006 0.000 3.442 43 M HA 0.240 4.720 4.480 -0.000 0.000 0.232 43 M C -0.484 175.766 176.300 -0.083 0.000 1.508 43 M CA 0.555 55.834 55.300 -0.036 0.000 1.647 43 M CB -0.126 32.463 32.600 -0.019 0.000 1.126 43 M HN 0.138 nan 8.290 nan 0.000 0.557 44 I N 0.241 120.752 120.570 -0.099 0.000 2.545 44 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 44 I C 1.024 177.025 176.117 -0.193 0.000 1.040 44 I CA 0.161 61.364 61.300 -0.160 0.000 1.068 44 I CB 1.690 39.621 38.000 -0.115 0.000 1.251 44 I HN 0.722 nan 8.210 nan 0.000 0.424 45 G N 6.257 114.833 108.800 -0.372 0.000 2.609 45 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.235 45 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.235 45 G C 0.359 175.143 174.900 -0.194 0.000 1.177 45 G CA 0.510 45.391 45.100 -0.365 0.000 0.707 45 G HN 0.833 nan 8.290 nan 0.000 0.513 46 L N 0.219 121.374 121.223 -0.112 0.000 2.435 46 L HA 0.607 4.947 4.340 -0.000 0.000 0.258 46 L C 0.933 177.795 176.870 -0.013 0.000 1.257 46 L CA 0.185 55.008 54.840 -0.028 0.000 0.823 46 L CB -0.333 41.711 42.059 -0.026 0.000 1.111 46 L HN 0.492 nan 8.230 nan 0.000 0.543 47 T N -0.690 113.878 114.554 0.024 0.000 2.743 47 T HA 0.638 4.988 4.350 -0.000 0.000 0.293 47 T C -0.193 174.513 174.700 0.010 0.000 0.945 47 T CA -0.409 61.712 62.100 0.034 0.000 1.030 47 T CB 0.273 69.168 68.868 0.044 0.000 0.912 47 T HN 0.484 nan 8.240 nan 0.000 0.483 48 I N 2.774 123.344 120.570 -0.000 0.000 2.448 48 I HA 0.427 4.597 4.170 -0.000 0.000 0.281 48 I C 0.233 176.345 176.117 -0.008 0.000 1.027 48 I CA -1.242 60.054 61.300 -0.006 0.000 1.111 48 I CB 1.522 39.507 38.000 -0.025 0.000 1.236 48 I HN 0.841 nan 8.210 nan 0.000 0.452 49 A N 7.368 130.185 122.820 -0.004 0.000 2.527 49 A HA 0.519 4.839 4.320 -0.000 0.000 0.313 49 A C 0.079 177.607 177.584 -0.093 0.000 1.410 49 A CA -0.404 51.625 52.037 -0.012 0.000 1.060 49 A CB -0.144 18.869 19.000 0.022 0.000 1.137 49 A HN 0.560 nan 8.150 nan 0.000 0.542 50 V N 1.247 121.056 119.914 -0.176 0.000 2.644 50 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 50 V C 0.344 176.062 176.094 -0.626 0.000 1.053 50 V CA -0.805 61.302 62.300 -0.323 0.000 0.987 50 V CB 0.644 32.392 31.823 -0.126 0.000 1.006 50 V HN 0.823 nan 8.190 nan 0.000 0.472 51 H N 3.672 122.120 119.070 -1.037 0.000 2.836 51 H HA 0.234 4.790 4.556 -0.000 0.000 0.368 51 H C 1.155 176.299 175.328 -0.306 0.000 1.164 51 H CA 1.405 56.925 56.048 -0.880 0.000 1.425 51 H CB 0.713 30.163 29.762 -0.521 0.000 1.414 51 H HN 0.967 nan 8.280 nan 0.000 0.614 52 N N 1.364 119.725 118.700 -0.566 0.000 2.082 52 N HA 0.177 4.917 4.740 -0.000 0.000 0.228 52 N C 0.655 176.063 175.510 -0.169 0.000 1.341 52 N CA 0.149 53.054 53.050 -0.242 0.000 0.873 52 N CB 1.459 39.838 38.487 -0.181 0.000 1.137 52 N HN 0.734 nan 8.380 nan 0.000 0.505 53 G N 2.146 110.780 108.800 -0.276 0.000 2.260 53 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.179 53 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.179 53 G C 0.751 175.684 174.900 0.054 0.000 1.002 53 G CA 0.228 45.360 45.100 0.054 0.000 0.677 53 G HN 0.463 nan 8.290 nan 0.000 0.486 54 R N -2.181 118.196 120.500 -0.205 0.000 2.357 54 R HA 0.222 4.562 4.340 -0.000 0.000 0.094 54 R C 0.310 176.588 176.300 -0.037 0.000 0.858 54 R CA 0.314 56.408 56.100 -0.010 0.000 2.620 54 R CB -0.095 30.218 30.300 0.021 0.000 1.431 54 R HN 0.325 nan 8.270 nan 0.000 0.514 55 Q N 0.697 120.380 119.800 -0.195 0.000 3.274 55 Q HA 0.454 4.794 4.340 -0.000 0.000 0.303 55 Q C -1.210 174.783 176.000 -0.012 0.000 1.005 55 Q CA -0.592 55.192 55.803 -0.031 0.000 0.831 55 Q CB 1.615 30.342 28.738 -0.018 0.000 1.538 55 Q HN 0.278 nan 8.270 nan 0.000 0.481 56 H N -0.261 118.688 119.070 -0.201 0.000 3.013 56 H HA 0.434 4.990 4.556 -0.000 0.000 0.326 56 H C -1.025 174.222 175.328 -0.135 0.000 0.973 56 H CA -0.441 55.474 56.048 -0.221 0.000 1.369 56 H CB 0.963 30.544 29.762 -0.301 0.000 1.598 56 H HN 0.200 nan 8.280 nan 0.000 0.518 57 V N 2.298 122.168 119.914 -0.074 0.000 2.439 57 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 57 V C -2.330 173.758 176.094 -0.010 0.000 1.039 57 V CA -2.350 59.934 62.300 -0.027 0.000 0.913 57 V CB 1.674 33.485 31.823 -0.020 0.000 0.983 57 V HN 0.563 nan 8.190 nan 0.000 0.460 58 P HA 0.147 nan 4.420 nan 0.000 0.249 58 P C 0.084 177.415 177.300 0.052 0.000 1.737 58 P CA 0.033 63.150 63.100 0.028 0.000 1.128 58 P CB 0.370 32.092 31.700 0.036 0.000 1.942 59 V N 1.377 121.316 119.914 0.042 0.000 2.572 59 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 59 V C 0.335 176.437 176.094 0.015 0.000 1.039 59 V CA -0.738 61.599 62.300 0.060 0.000 1.055 59 V CB -0.358 31.509 31.823 0.072 0.000 0.969 59 V HN 0.162 nan 8.190 nan 0.000 0.482 60 F N 5.463 125.348 119.950 -0.108 0.000 2.378 60 F HA 0.676 5.203 4.527 -0.000 0.000 0.319 60 F C 0.096 175.750 175.800 -0.243 0.000 1.155 60 F CA -0.470 57.451 58.000 -0.132 0.000 1.157 60 F CB 1.347 40.295 39.000 -0.087 0.000 1.252 60 F HN 0.475 nan 8.300 nan 0.000 0.550 61 V N 2.856 121.823 119.914 -1.577 0.000 2.409 61 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 61 V C -0.434 175.043 176.094 -1.029 0.000 1.017 61 V CA -0.726 60.955 62.300 -1.032 0.000 0.841 61 V CB 0.842 32.286 31.823 -0.632 0.000 1.003 61 V HN 0.855 nan 8.190 nan 0.000 0.426 62 T N 1.703 115.985 114.554 -0.452 0.000 2.929 62 T HA 0.248 4.598 4.350 -0.000 0.000 0.284 62 T C 0.778 175.405 174.700 -0.121 0.000 1.014 62 T CA -0.313 61.707 62.100 -0.133 0.000 1.051 62 T CB 1.849 70.756 68.868 0.064 0.000 1.028 62 T HN 0.707 nan 8.240 nan 0.000 0.485 63 D N 0.735 121.098 120.400 -0.062 0.000 2.354 63 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 63 D C 1.616 177.892 176.300 -0.040 0.000 0.970 63 D CA 0.971 54.936 54.000 -0.058 0.000 0.905 63 D CB 0.207 40.987 40.800 -0.033 0.000 0.903 63 D HN 0.619 nan 8.370 nan 0.000 0.508 64 E N -0.777 119.414 120.200 -0.016 0.000 2.285 64 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 64 E C 0.691 177.314 176.600 0.039 0.000 0.997 64 E CA 0.339 56.747 56.400 0.015 0.000 0.845 64 E CB 0.039 29.761 29.700 0.036 0.000 0.782 64 E HN 0.450 nan 8.360 nan 0.000 0.491 65 M N -0.531 119.073 119.600 0.008 0.000 2.149 65 M HA 0.393 4.873 4.480 -0.000 0.000 0.342 65 M C -0.157 176.189 176.300 0.077 0.000 1.068 65 M CA -0.365 54.996 55.300 0.102 0.000 0.991 65 M CB 1.782 34.367 32.600 -0.026 0.000 1.596 65 M HN -0.275 nan 8.290 nan 0.000 0.439 66 V N 2.722 122.708 119.914 0.121 0.000 3.938 66 V HA 0.335 4.455 4.120 -0.000 0.000 0.193 66 V C 1.447 177.410 176.094 -0.219 0.000 1.148 66 V CA 0.711 62.905 62.300 -0.176 0.000 1.354 66 V CB -0.352 31.275 31.823 -0.326 0.000 1.627 66 V HN 0.998 nan 8.190 nan 0.000 0.512 67 G N 0.624 109.198 108.800 -0.377 0.000 3.452 67 G HA2 0.191 4.151 3.960 -0.000 0.000 0.258 67 G HA3 0.191 4.151 3.960 -0.000 0.000 0.258 67 G C -0.242 174.469 174.900 -0.316 0.000 1.305 67 G CA -0.013 44.946 45.100 -0.234 0.000 1.514 67 G HN 0.663 nan 8.290 nan 0.000 0.593 68 H N 0.607 119.735 119.070 0.096 0.000 2.539 68 H HA 0.370 4.926 4.556 -0.000 0.000 0.332 68 H C 0.222 175.628 175.328 0.131 0.000 1.031 68 H CA -0.981 55.140 56.048 0.122 0.000 1.206 68 H CB 1.508 31.365 29.762 0.158 0.000 1.446 68 H HN -0.106 nan 8.280 nan 0.000 0.496 69 K N 2.005 122.537 120.400 0.221 0.000 2.159 69 K HA 0.027 4.347 4.320 -0.000 0.000 0.242 69 K C 1.250 177.953 176.600 0.170 0.000 1.043 69 K CA -0.216 56.177 56.287 0.176 0.000 0.856 69 K CB 0.751 33.342 32.500 0.151 0.000 1.072 69 K HN 0.577 nan 8.250 nan 0.000 0.514 70 L N 0.362 121.663 121.223 0.130 0.000 2.072 70 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 70 L C 2.128 179.064 176.870 0.109 0.000 1.079 70 L CA 1.623 56.526 54.840 0.105 0.000 0.752 70 L CB -0.690 41.413 42.059 0.072 0.000 0.906 70 L HN 0.853 nan 8.230 nan 0.000 0.436 71 G N -0.899 107.961 108.800 0.100 0.000 2.653 71 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.212 71 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.212 71 G C 1.410 176.364 174.900 0.091 0.000 1.138 71 G CA 0.176 45.326 45.100 0.084 0.000 0.782 71 G HN 0.247 nan 8.290 nan 0.000 0.535 72 E N 0.344 120.624 120.200 0.133 0.000 2.011 72 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 72 E C 1.374 178.035 176.600 0.101 0.000 0.980 72 E CA 0.292 56.774 56.400 0.136 0.000 0.814 72 E CB -0.255 29.584 29.700 0.232 0.000 0.775 72 E HN 0.357 nan 8.360 nan 0.000 0.454 73 F N 0.954 120.909 119.950 0.009 0.000 2.773 73 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 73 F C 0.579 176.374 175.800 -0.010 0.000 1.204 73 F CA 0.357 58.352 58.000 -0.008 0.000 1.454 73 F CB -0.004 38.991 39.000 -0.010 0.000 1.117 73 F HN -0.088 nan 8.300 nan 0.000 0.590 74 A N 0.836 123.716 122.820 0.099 0.000 2.253 74 A HA 0.508 4.828 4.320 -0.000 0.000 0.316 74 A C -2.369 175.218 177.584 0.004 0.000 1.327 74 A CA -1.631 50.429 52.037 0.038 0.000 0.917 74 A CB -0.208 18.802 19.000 0.017 0.000 1.162 74 A HN -0.097 nan 8.150 nan 0.000 0.535 75 P HA 0.050 nan 4.420 nan 0.000 0.263 75 P C 1.231 178.531 177.300 -0.000 0.000 1.247 75 P CA 0.402 63.497 63.100 -0.008 0.000 0.876 75 P CB 0.612 32.307 31.700 -0.008 0.000 0.928 76 T N 2.097 116.658 114.554 0.012 0.000 2.639 76 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 76 T C 0.767 175.484 174.700 0.029 0.000 1.053 76 T CA 0.514 62.629 62.100 0.024 0.000 1.158 76 T CB -0.254 68.633 68.868 0.031 0.000 0.863 76 T HN 0.394 nan 8.240 nan 0.000 0.413 77 R N 2.082 122.602 120.500 0.034 0.000 2.460 77 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 77 R C -1.005 175.360 176.300 0.108 0.000 0.968 77 R CA -0.758 55.372 56.100 0.049 0.000 0.889 77 R CB 1.195 31.504 30.300 0.014 0.000 1.123 77 R HN 0.347 nan 8.270 nan 0.000 0.455 78 T N 0.604 115.234 114.554 0.127 0.000 2.856 78 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 78 T C -0.472 174.383 174.700 0.259 0.000 1.008 78 T CA -0.738 61.464 62.100 0.170 0.000 0.997 78 T CB 0.998 69.904 68.868 0.063 0.000 0.992 78 T HN 0.778 nan 8.240 nan 0.000 0.454 79 Y N -0.179 120.115 120.300 -0.010 0.000 2.896 79 Y HA 0.894 5.444 4.550 -0.000 0.000 0.317 79 Y C -0.388 175.507 175.900 -0.008 0.000 1.444 79 Y CA -1.648 56.448 58.100 -0.007 0.000 1.084 79 Y CB 0.901 39.357 38.460 -0.006 0.000 1.382 79 Y HN 0.896 nan 8.280 nan 0.000 0.471 80 R N 0.000 120.484 120.500 -0.027 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 80 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535