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 2eky_1_D DATA FIRST_RESID 3 DATA SEQUENCE FMRKVVAEVS IIPLGKGASV SKYVKKAIEV FKKYDLKVET NAMGTVLEGD DATA SEQUENCE LDEILKAFKE AHSTVLNDVD RVVSSLKIDE RKDKENTIER KLKAIGEL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.809 175.800 0.015 0.000 0.967 3 F CA 0.000 58.013 58.000 0.021 0.000 1.383 3 F CB 0.000 39.010 39.000 0.017 0.000 1.145 4 M N 0.436 120.069 119.600 0.054 0.000 2.447 4 M HA 0.347 4.827 4.480 -0.001 0.000 0.255 4 M C 0.336 176.689 176.300 0.090 0.000 1.289 4 M CA 0.285 55.563 55.300 -0.038 0.000 1.128 4 M CB 0.976 33.570 32.600 -0.011 0.000 1.540 4 M HN 0.577 nan 8.290 nan 0.000 0.557 5 R N 1.805 122.416 120.500 0.185 0.000 2.607 5 R HA 0.293 4.632 4.340 -0.001 0.000 0.278 5 R C -1.123 175.282 176.300 0.174 0.000 1.637 5 R CA -0.220 55.974 56.100 0.157 0.000 1.325 5 R CB 1.006 31.354 30.300 0.080 0.000 1.211 5 R HN -0.040 nan 8.270 nan 0.000 0.565 6 K N 2.846 123.382 120.400 0.227 0.000 2.270 6 K HA 0.332 4.652 4.320 -0.001 0.000 0.276 6 K C -0.357 176.226 176.600 -0.030 0.000 1.023 6 K CA -0.399 55.900 56.287 0.019 0.000 0.955 6 K CB 1.007 33.351 32.500 -0.260 0.000 0.975 6 K HN 0.336 nan 8.250 nan 0.000 0.471 7 V N -0.160 119.711 119.914 -0.072 0.000 3.202 7 V HA 0.626 4.745 4.120 -0.001 0.000 0.306 7 V C -1.294 174.740 176.094 -0.100 0.000 1.283 7 V CA -1.044 61.212 62.300 -0.072 0.000 1.065 7 V CB 1.929 33.717 31.823 -0.059 0.000 1.079 7 V HN 0.437 nan 8.190 nan 0.000 0.448 8 V N 1.115 120.973 119.914 -0.094 0.000 2.495 8 V HA 0.987 5.106 4.120 -0.001 0.000 0.298 8 V C 0.394 176.423 176.094 -0.109 0.000 1.031 8 V CA 0.407 62.645 62.300 -0.103 0.000 0.871 8 V CB 1.111 32.881 31.823 -0.088 0.000 0.988 8 V HN 1.611 nan 8.190 nan 0.000 0.432 9 A N 3.721 126.463 122.820 -0.130 0.000 2.569 9 A HA 0.937 5.256 4.320 -0.001 0.000 0.290 9 A C -1.035 176.456 177.584 -0.156 0.000 1.136 9 A CA -0.649 51.299 52.037 -0.149 0.000 0.710 9 A CB 2.111 21.002 19.000 -0.182 0.000 1.303 9 A HN 0.789 nan 8.150 nan 0.000 0.413 10 E N 0.129 120.236 120.200 -0.156 0.000 2.275 10 E HA 0.610 4.959 4.350 -0.001 0.000 0.270 10 E C -1.917 174.603 176.600 -0.132 0.000 0.882 10 E CA -0.477 55.843 56.400 -0.133 0.000 0.758 10 E CB 2.111 31.760 29.700 -0.086 0.000 1.195 10 E HN 0.474 nan 8.360 nan 0.000 0.419 11 V N 2.374 122.228 119.914 -0.100 0.000 2.769 11 V HA 0.603 4.723 4.120 -0.001 0.000 0.312 11 V C -0.647 175.522 176.094 0.125 0.000 1.061 11 V CA -0.677 61.636 62.300 0.022 0.000 0.931 11 V CB 2.003 33.878 31.823 0.086 0.000 1.010 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 S N 4.038 119.855 115.700 0.194 0.000 2.614 12 S HA 0.751 5.220 4.470 -0.001 0.000 0.288 12 S C -1.266 173.469 174.600 0.225 0.000 1.137 12 S CA -0.461 57.845 58.200 0.177 0.000 0.992 12 S CB 0.835 64.101 63.200 0.110 0.000 1.026 12 S HN 0.546 nan 8.310 nan 0.000 0.486 13 I N 5.571 126.259 120.570 0.197 0.000 2.439 13 I HA 0.496 4.665 4.170 -0.001 0.000 0.285 13 I C -0.974 175.207 176.117 0.107 0.000 1.021 13 I CA -0.559 60.840 61.300 0.164 0.000 1.091 13 I CB 1.690 39.777 38.000 0.144 0.000 1.242 13 I HN 0.553 nan 8.210 nan 0.000 0.439 14 I N 8.350 128.972 120.570 0.086 0.000 2.410 14 I HA 0.376 4.545 4.170 -0.001 0.000 0.286 14 I C -2.460 173.659 176.117 0.003 0.000 1.009 14 I CA -1.892 59.438 61.300 0.050 0.000 1.111 14 I CB 2.224 40.256 38.000 0.052 0.000 1.262 14 I HN 0.246 nan 8.210 nan 0.000 0.443 15 P HA 0.357 nan 4.420 nan 0.000 0.285 15 P C -1.101 176.136 177.300 -0.106 0.000 1.259 15 P CA -0.453 62.562 63.100 -0.141 0.000 0.794 15 P CB 1.860 33.365 31.700 -0.325 0.000 0.940 16 L N 1.895 123.059 121.223 -0.098 0.000 2.332 16 L HA 0.612 4.952 4.340 -0.001 0.000 0.269 16 L C 1.688 178.508 176.870 -0.082 0.000 1.016 16 L CA 0.610 55.412 54.840 -0.064 0.000 0.809 16 L CB 0.227 42.264 42.059 -0.036 0.000 1.280 16 L HN 0.784 nan 8.230 nan 0.000 0.447 17 G N 0.129 108.898 108.800 -0.052 0.000 2.179 17 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 17 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 17 G C 0.773 175.646 174.900 -0.044 0.000 0.977 17 G CA 0.185 45.257 45.100 -0.047 0.000 0.641 17 G HN 0.444 nan 8.290 nan 0.000 0.533 18 K N 0.687 121.058 120.400 -0.049 0.000 2.455 18 K HA 0.481 4.800 4.320 -0.001 0.000 0.206 18 K C 1.429 178.051 176.600 0.037 0.000 1.027 18 K CA 0.615 56.898 56.287 -0.006 0.000 1.113 18 K CB 0.426 32.907 32.500 -0.033 0.000 0.850 18 K HN 1.604 nan 8.250 nan 0.000 0.503 19 G N 1.267 110.078 108.800 0.019 0.000 2.593 19 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.237 19 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.237 19 G C 0.768 175.690 174.900 0.037 0.000 1.312 19 G CA -0.008 45.108 45.100 0.027 0.000 0.896 19 G HN 0.230 nan 8.290 nan 0.000 0.574 20 A N -0.932 121.910 122.820 0.037 0.000 2.021 20 A HA 0.488 4.807 4.320 -0.001 0.000 0.216 20 A C 1.774 179.389 177.584 0.052 0.000 1.163 20 A CA 2.008 54.068 52.037 0.039 0.000 0.676 20 A CB -0.151 18.866 19.000 0.028 0.000 0.818 20 A HN 1.600 nan 8.150 nan 0.000 0.453 21 S N 0.832 116.566 115.700 0.058 0.000 3.036 21 S HA 0.323 4.793 4.470 -0.001 0.000 0.301 21 S C 0.656 175.319 174.600 0.106 0.000 1.205 21 S CA 0.237 58.472 58.200 0.059 0.000 0.999 21 S CB 0.467 63.688 63.200 0.036 0.000 1.337 21 S HN 0.712 nan 8.310 nan 0.000 0.515 22 V N 0.212 120.202 119.914 0.126 0.000 3.276 22 V HA 0.126 4.245 4.120 -0.001 0.000 0.319 22 V C 1.673 177.860 176.094 0.155 0.000 1.427 22 V CA 0.247 62.698 62.300 0.251 0.000 1.102 22 V CB -0.344 31.621 31.823 0.237 0.000 1.020 22 V HN 0.702 nan 8.190 nan 0.000 0.456 23 S N 2.349 118.079 115.700 0.049 0.000 2.400 23 S HA -0.264 4.205 4.470 -0.001 0.000 0.232 23 S C 1.932 176.505 174.600 -0.045 0.000 1.025 23 S CA 1.646 59.854 58.200 0.013 0.000 0.993 23 S CB -0.608 62.591 63.200 -0.001 0.000 0.808 23 S HN 0.823 nan 8.310 nan 0.000 0.478 24 K N 0.819 121.123 120.400 -0.160 0.000 2.097 24 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 24 K C 1.658 178.082 176.600 -0.293 0.000 1.049 24 K CA 1.436 57.553 56.287 -0.283 0.000 0.933 24 K CB -0.854 31.372 32.500 -0.456 0.000 0.717 24 K HN 0.538 nan 8.250 nan 0.000 0.442 25 Y N 1.819 122.106 120.300 -0.023 0.000 2.243 25 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 25 Y C 2.669 178.546 175.900 -0.038 0.000 1.124 25 Y CA 0.467 58.546 58.100 -0.035 0.000 1.159 25 Y CB -0.657 37.783 38.460 -0.034 0.000 1.008 25 Y HN -0.229 nan 8.280 nan 0.000 0.527 26 V N 0.484 120.473 119.914 0.126 0.000 2.407 26 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 26 V C 2.370 178.478 176.094 0.023 0.000 1.055 26 V CA 1.964 64.308 62.300 0.073 0.000 1.049 26 V CB -0.555 31.317 31.823 0.081 0.000 0.662 26 V HN 0.325 nan 8.190 nan 0.000 0.455 27 K N 0.192 120.594 120.400 0.002 0.000 2.097 27 K HA -0.263 4.056 4.320 -0.001 0.000 0.206 27 K C 2.232 178.808 176.600 -0.040 0.000 1.049 27 K CA 1.603 57.881 56.287 -0.015 0.000 0.933 27 K CB -0.052 32.431 32.500 -0.029 0.000 0.717 27 K HN 0.242 nan 8.250 nan 0.000 0.442 28 K N 0.462 120.835 120.400 -0.046 0.000 2.057 28 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 28 K C 1.750 178.277 176.600 -0.122 0.000 1.049 28 K CA 1.432 57.682 56.287 -0.061 0.000 0.931 28 K CB -0.298 32.185 32.500 -0.029 0.000 0.714 28 K HN 0.247 nan 8.250 nan 0.000 0.440 29 A N 0.472 123.202 122.820 -0.149 0.000 1.902 29 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 29 A C 2.183 179.392 177.584 -0.626 0.000 1.181 29 A CA 1.592 53.426 52.037 -0.338 0.000 0.623 29 A CB -0.646 18.223 19.000 -0.218 0.000 0.818 29 A HN 0.307 nan 8.150 nan 0.000 0.443 30 I N -0.364 120.027 120.570 -0.298 0.000 2.286 30 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 30 I C 2.422 178.480 176.117 -0.098 0.000 1.115 30 I CA 1.522 62.748 61.300 -0.124 0.000 1.392 30 I CB -0.457 37.590 38.000 0.078 0.000 1.065 30 I HN 0.432 nan 8.210 nan 0.000 0.418 31 E N 0.298 120.442 120.200 -0.094 0.000 2.160 31 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 31 E C 2.330 178.909 176.600 -0.035 0.000 0.991 31 E CA 1.219 57.597 56.400 -0.036 0.000 0.810 31 E CB -0.048 29.630 29.700 -0.037 0.000 0.742 31 E HN 0.321 nan 8.360 nan 0.000 0.466 32 V N 0.896 120.723 119.914 -0.145 0.000 2.295 32 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 32 V C 1.929 178.105 176.094 0.137 0.000 1.049 32 V CA 1.660 63.922 62.300 -0.063 0.000 1.024 32 V CB -0.548 31.164 31.823 -0.185 0.000 0.648 32 V HN 0.182 nan 8.190 nan 0.000 0.447 33 F N 0.908 120.949 119.950 0.152 0.000 2.126 33 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 33 F C 2.238 178.167 175.800 0.216 0.000 1.096 33 F CA 1.175 59.264 58.000 0.148 0.000 1.255 33 F CB -1.033 38.009 39.000 0.069 0.000 0.997 33 F HN 0.122 nan 8.300 nan 0.000 0.479 34 K N 0.313 120.907 120.400 0.323 0.000 2.585 34 K HA -0.124 4.195 4.320 -0.001 0.000 0.194 34 K C 1.539 178.240 176.600 0.168 0.000 1.037 34 K CA 0.714 57.127 56.287 0.210 0.000 0.964 34 K CB -0.206 32.376 32.500 0.135 0.000 0.787 34 K HN 0.331 nan 8.250 nan 0.000 0.488 35 K N -0.279 120.239 120.400 0.197 0.000 2.361 35 K HA 0.027 4.347 4.320 -0.001 0.000 0.196 35 K C 0.024 176.592 176.600 -0.052 0.000 1.039 35 K CA 0.393 56.702 56.287 0.037 0.000 1.001 35 K CB 0.252 32.722 32.500 -0.050 0.000 0.795 35 K HN 0.026 nan 8.250 nan 0.000 0.495 36 Y N 0.845 121.201 120.300 0.093 0.000 2.432 36 Y HA 0.084 4.633 4.550 -0.001 0.000 0.322 36 Y C 0.548 176.493 175.900 0.075 0.000 1.246 36 Y CA -1.419 56.734 58.100 0.088 0.000 1.268 36 Y CB 0.551 39.078 38.460 0.113 0.000 1.276 36 Y HN -0.149 nan 8.280 nan 0.000 0.499 37 D N 2.270 122.800 120.400 0.217 0.000 2.608 37 D HA 0.252 4.892 4.640 -0.001 0.000 0.224 37 D C -1.248 175.136 176.300 0.140 0.000 1.123 37 D CA 0.465 54.553 54.000 0.147 0.000 1.030 37 D CB -0.909 39.968 40.800 0.128 0.000 1.093 37 D HN 0.392 nan 8.370 nan 0.000 0.497 38 L N 1.182 122.481 121.223 0.126 0.000 2.393 38 L HA 0.454 4.793 4.340 -0.001 0.000 0.260 38 L C 0.306 177.197 176.870 0.036 0.000 1.002 38 L CA -1.151 53.727 54.840 0.064 0.000 0.818 38 L CB 2.263 44.358 42.059 0.060 0.000 1.369 38 L HN -0.219 nan 8.230 nan 0.000 0.412 39 K N 1.384 121.776 120.400 -0.013 0.000 2.258 39 K HA 0.516 4.835 4.320 -0.001 0.000 0.284 39 K C -1.134 175.452 176.600 -0.024 0.000 1.051 39 K CA -0.468 55.809 56.287 -0.017 0.000 0.923 39 K CB 1.740 34.213 32.500 -0.045 0.000 1.046 39 K HN 0.218 nan 8.250 nan 0.000 0.474 40 V N 3.773 123.689 119.914 0.003 0.000 2.378 40 V HA 0.201 4.321 4.120 -0.001 0.000 0.288 40 V C -0.430 175.667 176.094 0.005 0.000 1.016 40 V CA -0.758 61.543 62.300 0.002 0.000 0.840 40 V CB 1.459 33.325 31.823 0.073 0.000 0.994 40 V HN 0.673 nan 8.190 nan 0.000 0.431 41 E N 2.747 122.936 120.200 -0.018 0.000 2.207 41 E HA 0.347 4.696 4.350 -0.001 0.000 0.250 41 E C -0.451 176.148 176.600 -0.001 0.000 0.890 41 E CA -0.336 56.059 56.400 -0.007 0.000 0.749 41 E CB 1.961 31.648 29.700 -0.022 0.000 1.193 41 E HN 0.585 nan 8.360 nan 0.000 0.423 42 T N 3.074 117.645 114.554 0.027 0.000 2.856 42 T HA 0.304 4.653 4.350 -0.001 0.000 0.292 42 T C 0.441 175.158 174.700 0.030 0.000 0.980 42 T CA -0.478 61.648 62.100 0.043 0.000 1.091 42 T CB 0.413 69.327 68.868 0.078 0.000 0.936 42 T HN 0.463 nan 8.240 nan 0.000 0.503 43 N N 0.976 119.693 118.700 0.027 0.000 2.890 43 N HA 0.625 5.364 4.740 -0.001 0.000 0.317 43 N C 0.871 176.398 175.510 0.028 0.000 1.355 43 N CA -0.867 52.195 53.050 0.020 0.000 0.803 43 N CB 0.478 38.970 38.487 0.009 0.000 1.465 43 N HN 0.376 nan 8.380 nan 0.000 0.591 44 A N -1.015 121.819 122.820 0.022 0.000 2.209 44 A HA 0.092 4.412 4.320 -0.001 0.000 0.212 44 A C 0.945 178.547 177.584 0.029 0.000 1.158 44 A CA 0.843 52.895 52.037 0.025 0.000 0.742 44 A CB -0.588 18.424 19.000 0.019 0.000 0.790 44 A HN 0.608 nan 8.150 nan 0.000 0.472 45 M N -1.806 117.811 119.600 0.028 0.000 2.289 45 M HA 0.271 4.750 4.480 -0.001 0.000 0.335 45 M C 0.643 176.967 176.300 0.040 0.000 0.961 45 M CA 0.885 56.204 55.300 0.031 0.000 1.018 45 M CB 0.405 33.017 32.600 0.020 0.000 1.678 45 M HN 0.387 nan 8.290 nan 0.000 0.589 46 G N -0.078 108.748 108.800 0.044 0.000 2.321 46 G HA2 0.360 4.319 3.960 -0.001 0.000 0.296 46 G HA3 0.360 4.319 3.960 -0.001 0.000 0.296 46 G C -1.593 173.336 174.900 0.048 0.000 1.287 46 G CA -0.476 44.657 45.100 0.056 0.000 0.846 46 G HN -0.069 nan 8.290 nan 0.000 0.508 47 T N 0.198 114.770 114.554 0.030 0.000 2.841 47 T HA 0.589 4.938 4.350 -0.001 0.000 0.285 47 T C -0.369 174.259 174.700 -0.120 0.000 0.991 47 T CA -0.324 61.764 62.100 -0.019 0.000 0.966 47 T CB 1.770 70.652 68.868 0.024 0.000 0.962 47 T HN 0.571 nan 8.240 nan 0.000 0.438 48 V N 5.114 124.967 119.914 -0.103 0.000 2.509 48 V HA 0.534 4.653 4.120 -0.001 0.000 0.284 48 V C -0.230 175.768 176.094 -0.161 0.000 1.047 48 V CA -0.581 61.645 62.300 -0.124 0.000 0.952 48 V CB 1.076 32.851 31.823 -0.080 0.000 0.988 48 V HN 0.673 nan 8.190 nan 0.000 0.469 49 L N 4.224 125.332 121.223 -0.192 0.000 2.370 49 L HA 0.697 5.036 4.340 -0.001 0.000 0.266 49 L C -0.360 176.422 176.870 -0.146 0.000 1.002 49 L CA -0.476 54.248 54.840 -0.193 0.000 0.818 49 L CB 2.216 44.105 42.059 -0.282 0.000 1.325 49 L HN 0.623 nan 8.230 nan 0.000 0.418 50 E N 1.285 121.411 120.200 -0.123 0.000 2.246 50 E HA 0.716 5.065 4.350 -0.001 0.000 0.266 50 E C -0.756 175.764 176.600 -0.133 0.000 0.880 50 E CA -0.369 55.952 56.400 -0.132 0.000 0.762 50 E CB 2.317 31.937 29.700 -0.133 0.000 1.180 50 E HN 0.789 nan 8.360 nan 0.000 0.416 51 G N 3.346 112.057 108.800 -0.148 0.000 2.333 51 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.288 51 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.288 51 G C -1.398 173.478 174.900 -0.040 0.000 1.286 51 G CA -0.736 44.294 45.100 -0.116 0.000 0.865 51 G HN 0.602 nan 8.290 nan 0.000 0.506 52 D N -0.473 119.974 120.400 0.079 0.000 2.488 52 D HA 0.232 4.871 4.640 -0.001 0.000 0.238 52 D C 1.766 178.100 176.300 0.057 0.000 1.138 52 D CA -0.206 53.870 54.000 0.127 0.000 0.873 52 D CB 1.084 41.987 40.800 0.171 0.000 1.183 52 D HN 0.449 nan 8.370 nan 0.000 0.458 53 L N 3.839 125.089 121.223 0.046 0.000 2.042 53 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 53 L C 1.364 178.246 176.870 0.019 0.000 1.076 53 L CA 1.897 56.744 54.840 0.012 0.000 0.749 53 L CB -0.538 41.526 42.059 0.010 0.000 0.893 53 L HN 0.544 nan 8.230 nan 0.000 0.432 54 D N -0.617 119.810 120.400 0.045 0.000 2.144 54 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 54 D C 2.021 178.363 176.300 0.069 0.000 0.978 54 D CA 1.070 55.103 54.000 0.056 0.000 0.833 54 D CB 0.025 40.865 40.800 0.066 0.000 0.961 54 D HN 0.436 nan 8.370 nan 0.000 0.470 55 E N 0.683 120.936 120.200 0.087 0.000 2.106 55 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 55 E C 2.468 179.045 176.600 -0.039 0.000 0.984 55 E CA 0.223 56.694 56.400 0.119 0.000 0.806 55 E CB -0.179 29.633 29.700 0.186 0.000 0.750 55 E HN 0.417 nan 8.360 nan 0.000 0.458 56 I N 0.683 121.228 120.570 -0.041 0.000 2.252 56 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 56 I C 2.407 178.497 176.117 -0.044 0.000 1.102 56 I CA 0.715 61.959 61.300 -0.093 0.000 1.385 56 I CB -0.183 37.759 38.000 -0.097 0.000 1.064 56 I HN 0.046 nan 8.210 nan 0.000 0.414 57 L N 0.409 121.631 121.223 -0.003 0.000 2.083 57 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 57 L C 2.543 179.474 176.870 0.101 0.000 1.083 57 L CA 1.510 56.390 54.840 0.066 0.000 0.752 57 L CB -0.463 41.625 42.059 0.049 0.000 0.899 57 L HN 0.179 nan 8.230 nan 0.000 0.433 58 K N -0.183 120.240 120.400 0.039 0.000 2.057 58 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 58 K C 2.225 178.776 176.600 -0.082 0.000 1.050 58 K CA 1.241 57.560 56.287 0.054 0.000 0.935 58 K CB -0.214 32.393 32.500 0.177 0.000 0.715 58 K HN 0.255 nan 8.250 nan 0.000 0.439 59 A N 1.069 123.614 122.820 -0.458 0.000 1.930 59 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 59 A C 1.958 179.573 177.584 0.052 0.000 1.175 59 A CA 1.060 52.727 52.037 -0.616 0.000 0.627 59 A CB -0.604 17.920 19.000 -0.794 0.000 0.815 59 A HN 0.345 nan 8.150 nan 0.000 0.443 60 F N 0.822 120.769 119.950 -0.004 0.000 2.102 60 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 60 F C 2.153 178.017 175.800 0.106 0.000 1.105 60 F CA 2.173 60.240 58.000 0.111 0.000 1.239 60 F CB -0.276 38.736 39.000 0.019 0.000 0.991 60 F HN 0.214 nan 8.300 nan 0.000 0.474 61 K N 0.294 120.669 120.400 -0.042 0.000 2.057 61 K HA -0.249 4.070 4.320 -0.001 0.000 0.207 61 K C 2.259 178.830 176.600 -0.048 0.000 1.049 61 K CA 1.811 58.032 56.287 -0.110 0.000 0.931 61 K CB -0.407 32.108 32.500 0.024 0.000 0.714 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 E N -0.156 120.051 120.200 0.012 0.000 2.047 62 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 62 E C 1.826 178.405 176.600 -0.035 0.000 0.987 62 E CA 1.001 57.421 56.400 0.032 0.000 0.799 62 E CB -0.122 29.662 29.700 0.139 0.000 0.752 62 E HN 0.427 nan 8.360 nan 0.000 0.449 63 A N 0.583 123.360 122.820 -0.071 0.000 1.883 63 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 63 A C 1.988 179.492 177.584 -0.133 0.000 1.186 63 A CA 2.118 54.051 52.037 -0.175 0.000 0.624 63 A CB -1.079 17.757 19.000 -0.272 0.000 0.822 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 H N 0.240 119.149 119.070 -0.268 0.000 2.290 64 H HA -0.094 4.461 4.556 -0.001 0.000 0.298 64 H C 2.229 177.454 175.328 -0.173 0.000 1.087 64 H CA 2.269 58.151 56.048 -0.277 0.000 1.291 64 H CB -0.273 29.199 29.762 -0.483 0.000 1.369 64 H HN 0.381 nan 8.280 nan 0.000 0.492 65 S N -0.696 114.892 115.700 -0.187 0.000 2.382 65 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 65 S C 2.115 176.618 174.600 -0.163 0.000 1.027 65 S CA 1.484 59.571 58.200 -0.188 0.000 0.991 65 S CB -0.354 62.813 63.200 -0.055 0.000 0.823 65 S HN 0.601 nan 8.310 nan 0.000 0.469 66 T N 1.994 116.475 114.554 -0.121 0.000 2.746 66 T HA -0.044 4.305 4.350 -0.001 0.000 0.267 66 T C 1.933 176.579 174.700 -0.089 0.000 1.039 66 T CA 1.166 63.214 62.100 -0.087 0.000 1.142 66 T CB -0.371 68.453 68.868 -0.073 0.000 0.866 66 T HN 0.200 nan 8.240 nan 0.000 0.444 67 V N 1.438 121.278 119.914 -0.123 0.000 2.358 67 V HA -0.059 4.060 4.120 -0.001 0.000 0.246 67 V C 2.363 178.355 176.094 -0.171 0.000 1.047 67 V CA 1.079 63.319 62.300 -0.100 0.000 1.035 67 V CB -0.622 31.138 31.823 -0.105 0.000 0.658 67 V HN 0.325 nan 8.190 nan 0.000 0.452 68 L N 0.802 121.867 121.223 -0.263 0.000 2.187 68 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 68 L C 1.925 178.699 176.870 -0.160 0.000 1.100 68 L CA 1.914 56.597 54.840 -0.261 0.000 0.765 68 L CB -1.101 40.738 42.059 -0.366 0.000 0.904 68 L HN 0.393 nan 8.230 nan 0.000 0.437 69 N N -0.768 117.860 118.700 -0.121 0.000 2.289 69 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 69 N C 0.603 176.084 175.510 -0.048 0.000 1.016 69 N CA 1.090 54.098 53.050 -0.070 0.000 0.872 69 N CB 0.014 38.472 38.487 -0.049 0.000 0.973 69 N HN 0.442 nan 8.380 nan 0.000 0.433 70 D N 0.021 120.395 120.400 -0.044 0.000 2.360 70 D HA 0.036 4.675 4.640 -0.001 0.000 0.210 70 D C 0.717 176.969 176.300 -0.080 0.000 1.047 70 D CA 0.301 54.301 54.000 0.001 0.000 0.854 70 D CB 0.584 41.474 40.800 0.151 0.000 0.936 70 D HN 0.130 nan 8.370 nan 0.000 0.514 71 V N -2.534 117.285 119.914 -0.158 0.000 3.105 71 V HA 0.483 4.602 4.120 -0.001 0.000 0.311 71 V C 0.021 176.035 176.094 -0.133 0.000 1.282 71 V CA -0.719 61.466 62.300 -0.192 0.000 1.065 71 V CB 2.095 33.721 31.823 -0.328 0.000 1.136 71 V HN -0.369 nan 8.190 nan 0.000 0.469 72 D N -0.345 119.984 120.400 -0.118 0.000 2.417 72 D HA 0.273 4.912 4.640 -0.001 0.000 0.207 72 D C 0.512 176.766 176.300 -0.078 0.000 1.075 72 D CA 0.552 54.503 54.000 -0.082 0.000 0.851 72 D CB 0.931 41.696 40.800 -0.059 0.000 0.976 72 D HN 0.566 nan 8.370 nan 0.000 0.505 73 R N 0.257 120.700 120.500 -0.096 0.000 2.561 73 R HA 0.464 4.804 4.340 -0.001 0.000 0.266 73 R C -2.117 174.133 176.300 -0.082 0.000 1.091 73 R CA -0.425 55.634 56.100 -0.069 0.000 0.927 73 R CB 1.901 32.176 30.300 -0.041 0.000 1.240 73 R HN -0.255 nan 8.270 nan 0.000 0.449 74 V N 3.650 123.539 119.914 -0.041 0.000 2.888 74 V HA 0.480 4.600 4.120 -0.001 0.000 0.309 74 V C -0.912 175.252 176.094 0.116 0.000 1.114 74 V CA -0.825 61.468 62.300 -0.011 0.000 0.940 74 V CB 2.303 34.047 31.823 -0.132 0.000 1.021 74 V HN 0.506 nan 8.190 nan 0.000 0.426 75 V N 3.003 122.976 119.914 0.099 0.000 2.378 75 V HA 0.615 4.734 4.120 -0.001 0.000 0.288 75 V C -0.087 176.090 176.094 0.139 0.000 1.016 75 V CA -0.130 62.234 62.300 0.107 0.000 0.840 75 V CB 1.786 33.647 31.823 0.065 0.000 0.994 75 V HN 0.928 nan 8.190 nan 0.000 0.431 76 S N 2.895 118.687 115.700 0.154 0.000 2.513 76 S HA 0.729 5.198 4.470 -0.001 0.000 0.299 76 S C -0.412 174.365 174.600 0.294 0.000 1.087 76 S CA -0.628 57.707 58.200 0.224 0.000 1.012 76 S CB 1.998 65.285 63.200 0.145 0.000 1.044 76 S HN 0.681 nan 8.310 nan 0.000 0.485 77 S N 1.798 117.683 115.700 0.308 0.000 2.513 77 S HA 0.717 5.186 4.470 -0.001 0.000 0.299 77 S C -1.385 173.188 174.600 -0.045 0.000 1.087 77 S CA -0.615 57.663 58.200 0.131 0.000 1.012 77 S CB 1.425 64.658 63.200 0.056 0.000 1.044 77 S HN 0.561 nan 8.310 nan 0.000 0.485 78 L N 3.039 124.038 121.223 -0.373 0.000 2.406 78 L HA 0.640 4.980 4.340 -0.001 0.000 0.272 78 L C -0.929 175.732 176.870 -0.348 0.000 0.980 78 L CA -0.235 54.225 54.840 -0.633 0.000 0.831 78 L CB 1.371 42.598 42.059 -1.388 0.000 1.253 78 L HN 0.639 nan 8.230 nan 0.000 0.406 79 K N 5.858 126.110 120.400 -0.247 0.000 2.376 79 K HA 0.625 4.945 4.320 -0.001 0.000 0.257 79 K C -1.536 174.967 176.600 -0.162 0.000 0.939 79 K CA -0.698 55.488 56.287 -0.167 0.000 0.809 79 K CB 1.246 33.678 32.500 -0.114 0.000 1.121 79 K HN 0.577 nan 8.250 nan 0.000 0.425 80 I N 2.924 123.411 120.570 -0.138 0.000 2.441 80 I HA 0.244 4.414 4.170 -0.001 0.000 0.295 80 I C -0.702 175.364 176.117 -0.086 0.000 0.994 80 I CA -0.669 60.560 61.300 -0.117 0.000 1.144 80 I CB 1.597 39.530 38.000 -0.112 0.000 1.314 80 I HN 0.705 nan 8.210 nan 0.000 0.445 81 D N 5.209 125.563 120.400 -0.077 0.000 2.471 81 D HA 0.347 4.986 4.640 -0.001 0.000 0.245 81 D C -0.762 175.506 176.300 -0.053 0.000 1.116 81 D CA -0.191 53.773 54.000 -0.060 0.000 0.853 81 D CB 1.222 41.987 40.800 -0.059 0.000 1.123 81 D HN 0.586 nan 8.370 nan 0.000 0.540 82 E N 3.453 123.628 120.200 -0.042 0.000 2.256 82 E HA 0.476 4.826 4.350 -0.001 0.000 0.268 82 E C -0.758 175.828 176.600 -0.022 0.000 0.877 82 E CA -0.863 55.518 56.400 -0.032 0.000 0.757 82 E CB 1.386 31.070 29.700 -0.027 0.000 1.183 82 E HN 0.542 nan 8.360 nan 0.000 0.418 83 R N 2.492 122.982 120.500 -0.017 0.000 2.912 83 R HA 0.527 4.867 4.340 -0.001 0.000 0.262 83 R C -0.195 176.104 176.300 -0.003 0.000 1.057 83 R CA -0.903 55.190 56.100 -0.011 0.000 0.981 83 R CB 1.307 31.598 30.300 -0.014 0.000 1.201 83 R HN 0.355 nan 8.270 nan 0.000 0.484 84 K N -0.307 120.093 120.400 -0.001 0.000 2.425 84 K HA 0.019 4.338 4.320 -0.001 0.000 0.201 84 K C 0.435 177.038 176.600 0.005 0.000 1.128 84 K CA 0.475 56.765 56.287 0.005 0.000 1.000 84 K CB 0.508 33.010 32.500 0.004 0.000 0.961 84 K HN 0.684 nan 8.250 nan 0.000 0.555 85 D N 1.168 121.569 120.400 0.002 0.000 2.289 85 D HA -0.027 4.613 4.640 -0.001 0.000 0.207 85 D C 0.363 176.665 176.300 0.003 0.000 0.966 85 D CA 0.655 54.656 54.000 0.002 0.000 0.868 85 D CB 0.407 41.206 40.800 -0.001 0.000 0.943 85 D HN -0.007 nan 8.370 nan 0.000 0.514 86 K N -0.029 120.373 120.400 0.002 0.000 2.499 86 K HA 0.217 4.536 4.320 -0.001 0.000 0.277 86 K C -0.699 175.904 176.600 0.004 0.000 1.025 86 K CA -0.911 55.377 56.287 0.002 0.000 0.900 86 K CB 2.257 34.754 32.500 -0.004 0.000 1.494 86 K HN 0.036 nan 8.250 nan 0.000 0.442 87 E N 1.031 121.234 120.200 0.004 0.000 2.392 87 E HA 0.057 4.406 4.350 -0.001 0.000 0.264 87 E C -0.679 175.907 176.600 -0.023 0.000 1.024 87 E CA -0.236 56.165 56.400 0.002 0.000 0.903 87 E CB 0.312 30.013 29.700 0.002 0.000 0.963 87 E HN 0.256 nan 8.360 nan 0.000 0.432 88 N N 3.219 121.896 118.700 -0.039 0.000 2.918 88 N HA 0.088 4.827 4.740 -0.001 0.000 0.247 88 N C -0.902 174.546 175.510 -0.102 0.000 1.117 88 N CA 0.012 53.025 53.050 -0.062 0.000 1.005 88 N CB 1.062 39.514 38.487 -0.058 0.000 1.297 88 N HN 0.657 nan 8.380 nan 0.000 0.513 89 T N -2.618 111.884 114.554 -0.087 0.000 2.906 89 T HA 0.493 4.842 4.350 -0.001 0.000 0.295 89 T C 1.512 176.166 174.700 -0.076 0.000 1.075 89 T CA -0.754 61.285 62.100 -0.102 0.000 1.005 89 T CB 1.174 69.985 68.868 -0.096 0.000 1.136 89 T HN 0.061 nan 8.240 nan 0.000 0.498 90 I N 0.687 121.211 120.570 -0.077 0.000 2.179 90 I HA -0.130 4.040 4.170 -0.001 0.000 0.242 90 I C 2.733 178.823 176.117 -0.045 0.000 1.088 90 I CA 1.411 62.675 61.300 -0.060 0.000 1.357 90 I CB -0.258 37.707 38.000 -0.059 0.000 1.051 90 I HN 0.798 nan 8.210 nan 0.000 0.409 91 E N 0.337 120.512 120.200 -0.043 0.000 2.110 91 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 91 E C 2.221 178.804 176.600 -0.028 0.000 0.988 91 E CA 0.943 57.324 56.400 -0.031 0.000 0.804 91 E CB -0.114 29.570 29.700 -0.027 0.000 0.745 91 E HN 0.249 nan 8.360 nan 0.000 0.458 92 R N 1.726 122.207 120.500 -0.032 0.000 2.081 92 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 92 R C 1.957 178.242 176.300 -0.025 0.000 1.131 92 R CA 1.543 57.628 56.100 -0.026 0.000 0.960 92 R CB -0.014 30.269 30.300 -0.028 0.000 0.856 92 R HN -0.003 nan 8.270 nan 0.000 0.436 93 K N -0.087 120.295 120.400 -0.031 0.000 2.057 93 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 93 K C 2.064 178.649 176.600 -0.024 0.000 1.049 93 K CA 1.500 57.769 56.287 -0.029 0.000 0.931 93 K CB -0.191 32.288 32.500 -0.036 0.000 0.714 93 K HN 0.212 nan 8.250 nan 0.000 0.440 94 L N 1.143 122.352 121.223 -0.024 0.000 2.093 94 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 94 L C 2.651 179.511 176.870 -0.016 0.000 1.085 94 L CA 1.169 55.997 54.840 -0.020 0.000 0.755 94 L CB -0.341 41.706 42.059 -0.020 0.000 0.904 94 L HN 0.178 nan 8.230 nan 0.000 0.435 95 K N 0.616 121.007 120.400 -0.016 0.000 2.025 95 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 95 K C 2.178 178.771 176.600 -0.012 0.000 1.049 95 K CA 1.240 57.520 56.287 -0.012 0.000 0.933 95 K CB -0.106 32.387 32.500 -0.012 0.000 0.714 95 K HN 0.225 nan 8.250 nan 0.000 0.438 96 A N 1.810 124.622 122.820 -0.013 0.000 1.986 96 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 96 A C 1.913 179.490 177.584 -0.011 0.000 1.171 96 A CA 1.792 53.822 52.037 -0.012 0.000 0.640 96 A CB -0.762 18.230 19.000 -0.014 0.000 0.811 96 A HN 0.604 nan 8.150 nan 0.000 0.451 97 I N -5.005 115.557 120.570 -0.012 0.000 3.904 97 I HA 0.509 4.678 4.170 -0.001 0.000 0.333 97 I C 1.082 177.193 176.117 -0.009 0.000 1.361 97 I CA 0.408 61.701 61.300 -0.011 0.000 1.116 97 I CB -0.302 37.691 38.000 -0.013 0.000 1.028 97 I HN 0.320 nan 8.210 nan 0.000 0.398 98 G N 1.904 110.699 108.800 -0.009 0.000 2.147 98 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 98 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 98 G C 0.531 175.426 174.900 -0.008 0.000 1.005 98 G CA 0.370 45.466 45.100 -0.008 0.000 0.713 98 G HN 0.503 nan 8.290 nan 0.000 0.515 99 E N -0.982 119.213 120.200 -0.009 0.000 2.489 99 E HA 0.312 4.661 4.350 -0.001 0.000 0.193 99 E C 1.166 177.761 176.600 -0.008 0.000 1.057 99 E CA 1.319 57.714 56.400 -0.009 0.000 0.866 99 E CB 0.053 29.747 29.700 -0.011 0.000 0.916 99 E HN 1.134 nan 8.360 nan 0.000 0.500 100 L N 0.000 121.218 121.223 -0.008 0.000 2.949 100 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 100 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 100 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502