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 2e7p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKQELDAALK KAKELASSAP VVVFSKTYCG YCNRVKQLLT QVGASYKVVE DATA SEQUENCE LDELSDGSQL QSALAHWTGR GTVPNVFIGG KQIGGCDTVV EKHQRNELLP DATA SEQUENCE LLQDAAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 K N 0.640 121.038 120.400 -0.003 0.000 2.442 3 K HA 0.055 4.375 4.320 0.000 0.000 0.198 3 K C 1.303 177.894 176.600 -0.015 0.000 1.042 3 K CA 0.851 57.132 56.287 -0.011 0.000 0.958 3 K CB 0.095 32.582 32.500 -0.021 0.000 0.766 3 K HN 0.493 nan 8.250 nan 0.000 0.474 4 Q N -0.078 119.715 119.800 -0.012 0.000 2.398 4 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 4 Q C 1.187 177.181 176.000 -0.009 0.000 0.932 4 Q CA 0.484 56.279 55.803 -0.014 0.000 0.916 4 Q CB 0.503 29.233 28.738 -0.014 0.000 1.024 4 Q HN 0.417 nan 8.270 nan 0.000 0.504 5 E N 0.064 120.264 120.200 -0.002 0.000 2.208 5 E HA -0.087 4.263 4.350 0.000 0.000 0.193 5 E C 1.576 178.180 176.600 0.007 0.000 0.988 5 E CA 0.439 56.841 56.400 0.004 0.000 0.828 5 E CB 0.249 29.955 29.700 0.010 0.000 0.763 5 E HN 0.166 nan 8.360 nan 0.000 0.478 6 L N 0.845 122.072 121.223 0.008 0.000 2.270 6 L HA -0.078 4.262 4.340 0.000 0.000 0.210 6 L C 1.759 178.624 176.870 -0.008 0.000 1.104 6 L CA 0.967 55.817 54.840 0.016 0.000 0.804 6 L CB 0.115 42.191 42.059 0.029 0.000 0.937 6 L HN -0.044 nan 8.230 nan 0.000 0.450 7 D N -0.273 120.111 120.400 -0.026 0.000 2.162 7 D HA -0.059 4.581 4.640 0.000 0.000 0.203 7 D C 2.223 178.496 176.300 -0.045 0.000 0.967 7 D CA 1.290 55.262 54.000 -0.046 0.000 0.840 7 D CB 0.125 40.897 40.800 -0.047 0.000 0.972 7 D HN 0.288 nan 8.370 nan 0.000 0.482 8 A N 1.400 124.202 122.820 -0.029 0.000 1.877 8 A HA -0.051 4.270 4.320 0.000 0.000 0.216 8 A C 2.344 179.914 177.584 -0.023 0.000 1.186 8 A CA 2.148 54.170 52.037 -0.025 0.000 0.620 8 A CB -0.701 18.291 19.000 -0.013 0.000 0.822 8 A HN 0.223 nan 8.150 nan 0.000 0.443 9 A N -0.379 122.434 122.820 -0.011 0.000 1.883 9 A HA -0.096 4.224 4.320 0.000 0.000 0.217 9 A C 2.234 179.805 177.584 -0.021 0.000 1.186 9 A CA 1.540 53.576 52.037 -0.002 0.000 0.624 9 A CB -0.686 18.323 19.000 0.015 0.000 0.822 9 A HN 0.525 nan 8.150 nan 0.000 0.444 10 L N -0.758 120.442 121.223 -0.039 0.000 2.012 10 L HA -0.250 4.090 4.340 0.000 0.000 0.210 10 L C 2.642 179.410 176.870 -0.171 0.000 1.073 10 L CA 2.350 57.131 54.840 -0.099 0.000 0.748 10 L CB -0.353 41.636 42.059 -0.117 0.000 0.891 10 L HN 0.520 nan 8.230 nan 0.000 0.431 11 K N 0.208 120.530 120.400 -0.131 0.000 2.020 11 K HA -0.306 4.014 4.320 0.000 0.000 0.212 11 K C 2.244 178.787 176.600 -0.096 0.000 1.050 11 K CA 2.151 58.361 56.287 -0.128 0.000 0.929 11 K CB -0.161 32.288 32.500 -0.085 0.000 0.714 11 K HN 0.124 nan 8.250 nan 0.000 0.443 12 K N -0.232 120.140 120.400 -0.048 0.000 2.103 12 K HA -0.156 4.164 4.320 0.000 0.000 0.207 12 K C 1.900 178.515 176.600 0.025 0.000 1.048 12 K CA 1.294 57.577 56.287 -0.006 0.000 0.930 12 K CB -0.157 32.352 32.500 0.015 0.000 0.716 12 K HN 0.272 nan 8.250 nan 0.000 0.444 13 A N 1.324 124.148 122.820 0.008 0.000 1.898 13 A HA -0.155 4.165 4.320 0.000 0.000 0.216 13 A C 1.900 179.544 177.584 0.099 0.000 1.181 13 A CA 1.586 53.668 52.037 0.075 0.000 0.620 13 A CB -0.315 18.704 19.000 0.032 0.000 0.819 13 A HN 0.291 nan 8.150 nan 0.000 0.442 14 K N -0.583 119.714 120.400 -0.171 0.000 2.097 14 K HA -0.156 4.164 4.320 0.000 0.000 0.206 14 K C 2.121 178.697 176.600 -0.041 0.000 1.049 14 K CA 1.495 57.609 56.287 -0.288 0.000 0.933 14 K CB -0.110 32.059 32.500 -0.553 0.000 0.717 14 K HN 0.666 nan 8.250 nan 0.000 0.442 15 E N 0.943 121.121 120.200 -0.036 0.000 2.072 15 E HA -0.158 4.193 4.350 0.000 0.000 0.191 15 E C 2.003 178.612 176.600 0.016 0.000 0.985 15 E CA 0.741 57.136 56.400 -0.009 0.000 0.801 15 E CB 0.073 29.764 29.700 -0.015 0.000 0.750 15 E HN 0.202 nan 8.360 nan 0.000 0.452 16 L N 0.341 121.598 121.223 0.055 0.000 2.012 16 L HA -0.198 4.143 4.340 0.000 0.000 0.210 16 L C 2.639 179.478 176.870 -0.051 0.000 1.073 16 L CA 1.214 56.078 54.840 0.041 0.000 0.748 16 L CB -0.462 41.705 42.059 0.179 0.000 0.891 16 L HN 0.205 nan 8.230 nan 0.000 0.431 17 A N -0.405 122.421 122.820 0.010 0.000 1.972 17 A HA -0.187 4.133 4.320 0.000 0.000 0.219 17 A C 2.318 179.814 177.584 -0.147 0.000 1.169 17 A CA 1.968 53.839 52.037 -0.277 0.000 0.635 17 A CB -0.467 18.217 19.000 -0.527 0.000 0.810 17 A HN 0.535 nan 8.150 nan 0.000 0.446 18 S N -0.677 115.013 115.700 -0.017 0.000 2.540 18 S HA 0.052 4.522 4.470 0.000 0.000 0.218 18 S C 1.454 176.058 174.600 0.008 0.000 0.977 18 S CA 0.708 58.926 58.200 0.030 0.000 0.918 18 S CB -0.387 62.855 63.200 0.069 0.000 0.806 18 S HN 0.757 nan 8.310 nan 0.000 0.496 19 S N 0.866 116.553 115.700 -0.021 0.000 2.555 19 S HA 0.565 5.035 4.470 0.000 0.000 0.230 19 S C 0.614 175.202 174.600 -0.020 0.000 0.978 19 S CA 0.125 58.312 58.200 -0.021 0.000 0.934 19 S CB -0.314 62.867 63.200 -0.032 0.000 0.766 19 S HN 1.054 nan 8.310 nan 0.000 0.533 20 A N 0.787 123.598 122.820 -0.016 0.000 2.610 20 A HA 0.709 5.029 4.320 0.000 0.000 0.291 20 A C -2.488 175.106 177.584 0.018 0.000 1.086 20 A CA -1.399 50.636 52.037 -0.004 0.000 0.677 20 A CB 0.157 19.149 19.000 -0.014 0.000 1.278 20 A HN 0.066 nan 8.150 nan 0.000 0.414 21 P HA -0.002 nan 4.420 nan 0.000 0.216 21 P C 0.035 177.371 177.300 0.061 0.000 1.150 21 P CA 1.242 64.367 63.100 0.042 0.000 0.837 21 P CB 0.106 31.825 31.700 0.032 0.000 0.786 22 V N -0.307 119.646 119.914 0.064 0.000 2.525 22 V HA 0.302 4.422 4.120 0.000 0.000 0.299 22 V C -0.365 175.775 176.094 0.078 0.000 1.034 22 V CA -0.720 61.634 62.300 0.089 0.000 0.863 22 V CB 2.660 34.551 31.823 0.113 0.000 0.999 22 V HN -0.355 nan 8.190 nan 0.000 0.423 23 V N 5.251 125.200 119.914 0.058 0.000 2.588 23 V HA 0.558 4.678 4.120 0.000 0.000 0.304 23 V C -0.537 175.520 176.094 -0.061 0.000 1.042 23 V CA -0.599 61.663 62.300 -0.064 0.000 0.877 23 V CB 2.338 34.029 31.823 -0.219 0.000 0.996 23 V HN 0.599 nan 8.190 nan 0.000 0.425 24 V N 5.329 125.151 119.914 -0.153 0.000 2.349 24 V HA 0.447 4.567 4.120 0.000 0.000 0.284 24 V C -0.556 175.447 176.094 -0.152 0.000 1.014 24 V CA -0.516 61.717 62.300 -0.111 0.000 0.826 24 V CB 1.101 32.803 31.823 -0.201 0.000 1.009 24 V HN 0.658 nan 8.190 nan 0.000 0.431 25 F N 3.159 123.150 119.950 0.067 0.000 2.456 25 F HA 0.575 5.102 4.527 0.000 0.000 0.358 25 F C 0.868 176.669 175.800 0.002 0.000 1.095 25 F CA 0.677 58.705 58.000 0.047 0.000 1.216 25 F CB 1.378 40.431 39.000 0.088 0.000 1.125 25 F HN 0.516 nan 8.300 nan 0.000 0.549 26 S N 3.146 118.930 115.700 0.142 0.000 2.625 26 S HA 0.670 5.141 4.470 0.000 0.000 0.271 26 S C -1.444 173.136 174.600 -0.033 0.000 1.161 26 S CA -1.003 57.209 58.200 0.018 0.000 0.820 26 S CB 1.435 64.620 63.200 -0.026 0.000 1.137 26 S HN 0.561 nan 8.310 nan 0.000 0.470 27 K N 1.142 121.445 120.400 -0.160 0.000 2.378 27 K HA 0.408 4.728 4.320 0.000 0.000 0.252 27 K C 0.446 176.820 176.600 -0.378 0.000 0.931 27 K CA -0.765 55.334 56.287 -0.314 0.000 0.794 27 K CB 1.608 33.764 32.500 -0.574 0.000 1.181 27 K HN 0.635 nan 8.250 nan 0.000 0.425 28 T N 0.805 115.223 114.554 -0.227 0.000 2.803 28 T HA -0.190 4.161 4.350 0.000 0.000 0.269 28 T C 1.601 176.263 174.700 -0.064 0.000 1.052 28 T CA 1.639 63.689 62.100 -0.085 0.000 1.136 28 T CB -0.313 68.567 68.868 0.021 0.000 0.864 28 T HN 0.671 nan 8.240 nan 0.000 0.467 29 Y N -0.239 120.077 120.300 0.025 0.000 2.519 29 Y HA 0.397 4.947 4.550 0.000 0.000 0.287 29 Y C 1.349 177.255 175.900 0.010 0.000 1.128 29 Y CA -1.602 56.507 58.100 0.016 0.000 1.282 29 Y CB -1.025 37.444 38.460 0.014 0.000 1.027 29 Y HN 0.103 nan 8.280 nan 0.000 0.551 30 C N 3.401 122.554 119.300 -0.244 0.000 2.555 30 C HA 0.438 4.898 4.460 0.000 0.000 0.385 30 C C 2.238 177.210 174.990 -0.029 0.000 1.296 30 C CA 0.339 59.305 59.018 -0.087 0.000 1.757 30 C CB -0.471 27.175 27.740 -0.157 0.000 2.445 30 C HN 0.833 nan 8.230 nan 0.000 0.571 31 G N 3.572 112.355 108.800 -0.029 0.000 2.442 31 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 31 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 31 G C 1.103 175.955 174.900 -0.081 0.000 1.141 31 G CA 0.984 46.032 45.100 -0.086 0.000 0.763 31 G HN 0.848 nan 8.290 nan 0.000 0.554 32 Y N 0.428 120.720 120.300 -0.014 0.000 2.224 32 Y HA -0.088 4.462 4.550 0.001 0.000 0.289 32 Y C 3.133 179.003 175.900 -0.050 0.000 1.146 32 Y CA 0.343 58.427 58.100 -0.027 0.000 1.182 32 Y CB -0.804 37.642 38.460 -0.022 0.000 0.983 32 Y HN 0.227 nan 8.280 nan 0.000 0.524 33 C N 0.070 119.425 119.300 0.092 0.000 2.429 33 C HA -0.180 4.281 4.460 0.000 0.000 0.277 33 C C 2.510 177.480 174.990 -0.034 0.000 1.262 33 C CA 1.086 60.101 59.018 -0.004 0.000 1.733 33 C CB -1.064 26.644 27.740 -0.052 0.000 2.010 33 C HN 0.570 nan 8.230 nan 0.000 0.483 34 N N 0.552 119.240 118.700 -0.021 0.000 2.166 34 N HA -0.124 4.617 4.740 0.000 0.000 0.186 34 N C 1.861 177.362 175.510 -0.015 0.000 1.019 34 N CA 0.933 53.972 53.050 -0.019 0.000 0.856 34 N CB -0.572 37.910 38.487 -0.009 0.000 0.993 34 N HN 0.585 nan 8.380 nan 0.000 0.426 35 R N 0.775 121.278 120.500 0.005 0.000 2.081 35 R HA -0.031 4.309 4.340 0.000 0.000 0.235 35 R C 1.884 178.178 176.300 -0.009 0.000 1.131 35 R CA 0.910 57.020 56.100 0.017 0.000 0.960 35 R CB -0.199 30.142 30.300 0.068 0.000 0.856 35 R HN -0.040 nan 8.270 nan 0.000 0.436 36 V N 1.292 121.187 119.914 -0.032 0.000 2.295 36 V HA -0.251 3.870 4.120 0.000 0.000 0.246 36 V C 2.139 178.125 176.094 -0.179 0.000 1.049 36 V CA 1.974 64.215 62.300 -0.098 0.000 1.024 36 V CB -0.335 31.421 31.823 -0.112 0.000 0.648 36 V HN 0.378 nan 8.190 nan 0.000 0.447 37 K N -0.454 119.816 120.400 -0.217 0.000 2.032 37 K HA -0.273 4.048 4.320 0.000 0.000 0.209 37 K C 2.290 178.881 176.600 -0.015 0.000 1.048 37 K CA 1.951 58.069 56.287 -0.280 0.000 0.927 37 K CB -0.291 32.130 32.500 -0.132 0.000 0.712 37 K HN 0.461 nan 8.250 nan 0.000 0.441 38 Q N 0.734 120.536 119.800 0.003 0.000 2.077 38 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 38 Q C 2.166 178.174 176.000 0.013 0.000 0.989 38 Q CA 1.537 57.358 55.803 0.029 0.000 0.853 38 Q CB -0.095 28.653 28.738 0.017 0.000 0.907 38 Q HN 0.217 nan 8.270 nan 0.000 0.418 39 L N 0.488 121.696 121.223 -0.026 0.000 2.017 39 L HA -0.155 4.186 4.340 0.000 0.000 0.208 39 L C 2.061 178.882 176.870 -0.082 0.000 1.073 39 L CA 1.594 56.395 54.840 -0.064 0.000 0.745 39 L CB -0.579 41.426 42.059 -0.091 0.000 0.894 39 L HN 0.307 nan 8.230 nan 0.000 0.432 40 L N -1.056 120.133 121.223 -0.055 0.000 2.042 40 L HA -0.239 4.101 4.340 0.000 0.000 0.210 40 L C 2.362 179.289 176.870 0.095 0.000 1.076 40 L CA 1.833 56.680 54.840 0.011 0.000 0.749 40 L CB -1.034 41.050 42.059 0.043 0.000 0.893 40 L HN 0.304 nan 8.230 nan 0.000 0.432 41 T N -1.440 113.204 114.554 0.151 0.000 2.777 41 T HA -0.178 4.172 4.350 0.000 0.000 0.266 41 T C 1.935 176.659 174.700 0.040 0.000 1.040 41 T CA 0.988 63.152 62.100 0.107 0.000 1.141 41 T CB -0.070 68.870 68.868 0.121 0.000 0.868 41 T HN 0.239 nan 8.240 nan 0.000 0.444 42 Q N 0.840 120.653 119.800 0.022 0.000 2.167 42 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 42 Q C 2.605 178.604 176.000 -0.001 0.000 0.970 42 Q CA 0.945 56.753 55.803 0.009 0.000 0.855 42 Q CB -0.722 28.022 28.738 0.010 0.000 0.911 42 Q HN 0.627 nan 8.270 nan 0.000 0.438 43 V N -3.368 116.527 119.914 -0.032 0.000 3.461 43 V HA 0.303 4.423 4.120 0.000 0.000 0.267 43 V C 1.171 177.265 176.094 -0.000 0.000 1.186 43 V CA 1.215 63.497 62.300 -0.029 0.000 1.154 43 V CB -0.327 31.432 31.823 -0.107 0.000 0.802 43 V HN 0.353 nan 8.190 nan 0.000 0.474 44 G N -0.484 108.320 108.800 0.006 0.000 2.131 44 G HA2 -0.003 3.957 3.960 0.000 0.000 0.223 44 G HA3 -0.003 3.957 3.960 0.000 0.000 0.223 44 G C 0.255 175.160 174.900 0.009 0.000 0.990 44 G CA 0.170 45.274 45.100 0.007 0.000 0.671 44 G HN 1.608 nan 8.290 nan 0.000 0.521 45 A N -0.219 122.615 122.820 0.023 0.000 2.286 45 A HA 0.836 5.156 4.320 0.000 0.000 0.286 45 A C 0.621 178.224 177.584 0.031 0.000 1.097 45 A CA 0.574 52.634 52.037 0.039 0.000 0.821 45 A CB 0.881 19.919 19.000 0.064 0.000 1.076 45 A HN 1.038 nan 8.150 nan 0.000 0.490 46 S N 0.250 115.956 115.700 0.010 0.000 2.475 46 S HA 0.670 5.141 4.470 0.000 0.000 0.298 46 S C -1.093 173.517 174.600 0.015 0.000 1.119 46 S CA -0.275 57.886 58.200 -0.065 0.000 1.085 46 S CB 0.806 63.965 63.200 -0.069 0.000 1.028 46 S HN 0.691 nan 8.310 nan 0.000 0.489 47 Y N -0.030 120.253 120.300 -0.028 0.000 2.553 47 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 47 Y C -0.777 175.095 175.900 -0.046 0.000 1.019 47 Y CA -1.371 56.708 58.100 -0.035 0.000 1.032 47 Y CB 1.031 39.470 38.460 -0.035 0.000 1.284 47 Y HN 0.513 nan 8.280 nan 0.000 0.466 48 K N 2.100 122.590 120.400 0.149 0.000 2.138 48 K HA 0.721 5.041 4.320 0.000 0.000 0.263 48 K C -1.797 174.877 176.600 0.123 0.000 0.965 48 K CA -0.939 55.392 56.287 0.073 0.000 0.868 48 K CB 1.961 34.449 32.500 -0.020 0.000 1.083 48 K HN 0.792 nan 8.250 nan 0.000 0.443 49 V N 4.750 124.726 119.914 0.103 0.000 2.513 49 V HA 0.459 4.579 4.120 0.000 0.000 0.299 49 V C -1.244 174.815 176.094 -0.058 0.000 1.035 49 V CA -0.639 61.681 62.300 0.033 0.000 0.889 49 V CB 1.872 33.770 31.823 0.124 0.000 0.988 49 V HN 0.577 nan 8.190 nan 0.000 0.440 50 V N 6.727 126.559 119.914 -0.137 0.000 2.334 50 V HA 0.491 4.611 4.120 0.000 0.000 0.281 50 V C -0.171 175.943 176.094 0.033 0.000 1.016 50 V CA -0.672 61.585 62.300 -0.071 0.000 0.832 50 V CB 1.362 33.102 31.823 -0.139 0.000 0.999 50 V HN 0.859 nan 8.190 nan 0.000 0.439 51 E N 5.284 125.507 120.200 0.039 0.000 1.996 51 E HA 0.244 4.595 4.350 0.000 0.000 0.280 51 E C 0.750 177.390 176.600 0.067 0.000 1.092 51 E CA -0.214 56.210 56.400 0.040 0.000 0.862 51 E CB 1.659 31.372 29.700 0.022 0.000 1.066 51 E HN 0.576 nan 8.360 nan 0.000 0.396 52 L N 1.930 123.205 121.223 0.086 0.000 2.201 52 L HA -0.178 4.162 4.340 0.000 0.000 0.212 52 L C 1.901 178.818 176.870 0.080 0.000 1.105 52 L CA 0.953 55.852 54.840 0.098 0.000 0.775 52 L CB -0.237 41.885 42.059 0.105 0.000 0.913 52 L HN 0.416 nan 8.230 nan 0.000 0.440 53 D N -0.181 120.263 120.400 0.073 0.000 2.312 53 D HA -0.205 4.436 4.640 0.000 0.000 0.211 53 D C 1.423 177.780 176.300 0.095 0.000 0.964 53 D CA 0.835 54.902 54.000 0.111 0.000 0.877 53 D CB 0.000 40.908 40.800 0.180 0.000 0.924 53 D HN 0.414 nan 8.370 nan 0.000 0.515 54 E N -0.335 119.909 120.200 0.073 0.000 2.474 54 E HA 0.204 4.555 4.350 0.000 0.000 0.194 54 E C 0.332 176.965 176.600 0.054 0.000 1.041 54 E CA -0.151 56.286 56.400 0.062 0.000 0.874 54 E CB 0.541 30.272 29.700 0.052 0.000 0.914 54 E HN 0.303 nan 8.360 nan 0.000 0.498 55 L N 0.621 121.880 121.223 0.059 0.000 2.343 55 L HA 0.183 4.523 4.340 0.000 0.000 0.275 55 L C 1.455 178.354 176.870 0.049 0.000 1.056 55 L CA -0.390 54.482 54.840 0.054 0.000 0.804 55 L CB 1.601 43.698 42.059 0.063 0.000 1.203 55 L HN 0.030 nan 8.230 nan 0.000 0.440 56 S N -0.911 114.813 115.700 0.040 0.000 2.436 56 S HA -0.101 4.369 4.470 0.000 0.000 0.228 56 S C 0.835 175.455 174.600 0.035 0.000 1.014 56 S CA 0.562 58.783 58.200 0.035 0.000 0.950 56 S CB -0.226 62.991 63.200 0.028 0.000 0.784 56 S HN 0.806 nan 8.310 nan 0.000 0.504 57 D N 1.162 121.584 120.400 0.037 0.000 2.395 57 D HA 0.239 4.879 4.640 0.000 0.000 0.226 57 D C 1.458 177.783 176.300 0.042 0.000 1.146 57 D CA 0.257 54.278 54.000 0.035 0.000 0.830 57 D CB -0.562 40.257 40.800 0.032 0.000 0.958 57 D HN 0.389 nan 8.370 nan 0.000 0.501 58 G N 1.621 110.450 108.800 0.049 0.000 2.446 58 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 58 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 58 G C 1.694 176.619 174.900 0.043 0.000 1.168 58 G CA 1.493 46.627 45.100 0.056 0.000 0.771 58 G HN 0.434 nan 8.290 nan 0.000 0.551 59 S N 0.454 116.177 115.700 0.039 0.000 2.382 59 S HA -0.167 4.303 4.470 0.000 0.000 0.228 59 S C 2.223 176.835 174.600 0.020 0.000 1.027 59 S CA 1.716 59.933 58.200 0.029 0.000 0.991 59 S CB -0.345 62.873 63.200 0.029 0.000 0.823 59 S HN 0.424 nan 8.310 nan 0.000 0.469 60 Q N 1.408 121.223 119.800 0.025 0.000 2.079 60 Q HA 0.203 4.543 4.340 0.000 0.000 0.200 60 Q C 2.225 178.239 176.000 0.023 0.000 0.974 60 Q CA 1.178 56.997 55.803 0.027 0.000 0.840 60 Q CB -0.681 28.074 28.738 0.028 0.000 0.898 60 Q HN 0.513 nan 8.270 nan 0.000 0.430 61 L N 0.295 121.528 121.223 0.016 0.000 2.042 61 L HA -0.281 4.059 4.340 0.000 0.000 0.210 61 L C 2.422 179.263 176.870 -0.047 0.000 1.076 61 L CA 1.415 56.250 54.840 -0.009 0.000 0.749 61 L CB -0.420 41.643 42.059 0.007 0.000 0.893 61 L HN 0.339 nan 8.230 nan 0.000 0.432 62 Q N -0.736 119.045 119.800 -0.033 0.000 2.079 62 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 62 Q C 2.432 178.403 176.000 -0.049 0.000 0.974 62 Q CA 1.777 57.551 55.803 -0.049 0.000 0.840 62 Q CB -0.079 28.645 28.738 -0.023 0.000 0.898 62 Q HN 0.486 nan 8.270 nan 0.000 0.430 63 S N 1.141 116.820 115.700 -0.034 0.000 2.356 63 S HA -0.194 4.276 4.470 0.000 0.000 0.223 63 S C 2.141 176.738 174.600 -0.006 0.000 1.032 63 S CA 1.043 59.202 58.200 -0.070 0.000 1.005 63 S CB -0.434 62.756 63.200 -0.018 0.000 0.867 63 S HN 0.506 nan 8.310 nan 0.000 0.449 64 A N 1.789 124.659 122.820 0.082 0.000 1.884 64 A HA -0.133 4.187 4.320 0.000 0.000 0.219 64 A C 2.188 179.887 177.584 0.193 0.000 1.197 64 A CA 1.600 53.726 52.037 0.149 0.000 0.637 64 A CB -0.988 18.059 19.000 0.077 0.000 0.827 64 A HN 0.452 nan 8.150 nan 0.000 0.450 65 L N -1.051 120.223 121.223 0.085 0.000 2.046 65 L HA -0.209 4.131 4.340 0.000 0.000 0.208 65 L C 3.123 180.021 176.870 0.047 0.000 1.077 65 L CA 1.056 55.937 54.840 0.068 0.000 0.747 65 L CB -0.569 41.407 42.059 -0.139 0.000 0.896 65 L HN 0.478 nan 8.230 nan 0.000 0.432 66 A N -0.797 122.012 122.820 -0.019 0.000 1.858 66 A HA -0.242 4.078 4.320 0.000 0.000 0.216 66 A C 2.151 179.728 177.584 -0.012 0.000 1.190 66 A CA 1.501 53.496 52.037 -0.069 0.000 0.617 66 A CB -0.844 18.060 19.000 -0.159 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.443 67 H N -2.191 116.924 119.070 0.075 0.000 2.289 67 H HA -0.218 4.338 4.556 0.000 0.000 0.294 67 H C 1.927 177.358 175.328 0.173 0.000 1.095 67 H CA 2.044 58.150 56.048 0.097 0.000 1.256 67 H CB -0.609 29.203 29.762 0.083 0.000 1.359 67 H HN 0.798 nan 8.280 nan 0.000 0.487 68 W N 1.883 123.256 121.300 0.122 0.000 2.408 68 W HA -0.153 4.507 4.660 0.000 0.000 0.311 68 W C 2.467 179.024 176.519 0.063 0.000 1.190 68 W CA 2.878 60.272 57.345 0.082 0.000 1.321 68 W CB -0.706 28.799 29.460 0.076 0.000 1.143 68 W HN 0.232 nan 8.180 nan 0.000 0.501 69 T N -3.182 111.344 114.554 -0.046 0.000 3.014 69 T HA 0.323 4.674 4.350 0.000 0.000 0.250 69 T C 1.645 176.256 174.700 -0.148 0.000 1.060 69 T CA 0.922 62.858 62.100 -0.273 0.000 1.040 69 T CB -0.181 68.459 68.868 -0.380 0.000 0.971 69 T HN 0.707 nan 8.240 nan 0.000 0.497 70 G N 1.558 110.320 108.800 -0.065 0.000 2.157 70 G HA2 -0.250 3.711 3.960 0.000 0.000 0.248 70 G HA3 -0.250 3.711 3.960 0.000 0.000 0.248 70 G C 0.059 174.911 174.900 -0.081 0.000 0.979 70 G CA 0.101 45.165 45.100 -0.060 0.000 0.650 70 G HN 0.861 nan 8.290 nan 0.000 0.529 71 R N -0.233 120.209 120.500 -0.096 0.000 2.473 71 R HA 0.548 4.888 4.340 0.000 0.000 0.303 71 R C 1.089 177.340 176.300 -0.082 0.000 1.002 71 R CA 0.036 56.078 56.100 -0.097 0.000 0.884 71 R CB 0.752 30.977 30.300 -0.124 0.000 1.173 71 R HN 0.294 nan 8.270 nan 0.000 0.464 72 G N 2.056 110.813 108.800 -0.071 0.000 3.126 72 G HA2 -0.011 3.949 3.960 0.000 0.000 0.224 72 G HA3 -0.011 3.949 3.960 0.000 0.000 0.224 72 G C 0.357 175.232 174.900 -0.043 0.000 1.142 72 G CA 0.361 45.423 45.100 -0.063 0.000 0.759 72 G HN 0.631 nan 8.290 nan 0.000 0.550 73 T N -1.242 113.287 114.554 -0.041 0.000 2.881 73 T HA 0.609 4.959 4.350 0.000 0.000 0.278 73 T C 0.032 174.725 174.700 -0.013 0.000 0.982 73 T CA -0.397 61.689 62.100 -0.023 0.000 0.989 73 T CB 1.916 70.764 68.868 -0.033 0.000 1.058 73 T HN 0.513 nan 8.240 nan 0.000 0.529 74 V N -1.632 118.285 119.914 0.005 0.000 2.769 74 V HA 0.801 4.922 4.120 0.000 0.000 0.312 74 V C -2.705 173.391 176.094 0.004 0.000 1.058 74 V CA -2.673 59.636 62.300 0.016 0.000 0.952 74 V CB 0.973 32.808 31.823 0.020 0.000 1.019 74 V HN 0.907 nan 8.190 nan 0.000 0.445 75 P HA 0.324 nan 4.420 nan 0.000 0.276 75 P C -1.127 176.182 177.300 0.016 0.000 1.244 75 P CA -0.217 62.889 63.100 0.011 0.000 0.801 75 P CB 0.579 32.267 31.700 -0.019 0.000 1.006 76 N N 0.552 119.314 118.700 0.102 0.000 2.531 76 N HA 0.343 5.083 4.740 0.000 0.000 0.268 76 N C -1.461 174.180 175.510 0.218 0.000 1.023 76 N CA -0.584 52.540 53.050 0.123 0.000 0.896 76 N CB 0.882 39.487 38.487 0.197 0.000 1.233 76 N HN 0.023 nan 8.380 nan 0.000 0.512 77 V N 4.307 124.229 119.914 0.013 0.000 2.398 77 V HA 0.457 4.577 4.120 0.000 0.000 0.286 77 V C -0.570 175.479 176.094 -0.076 0.000 1.026 77 V CA -0.362 61.955 62.300 0.028 0.000 0.868 77 V CB 0.637 32.428 31.823 -0.054 0.000 0.982 77 V HN 0.501 nan 8.190 nan 0.000 0.443 78 F N 4.989 124.939 119.950 0.001 0.000 2.458 78 F HA 0.647 5.174 4.527 0.000 0.000 0.336 78 F C 0.143 175.939 175.800 -0.006 0.000 1.114 78 F CA -0.536 57.464 58.000 -0.000 0.000 0.987 78 F CB 1.645 40.670 39.000 0.043 0.000 1.130 78 F HN 0.248 nan 8.300 nan 0.000 0.458 79 I N 2.065 122.715 120.570 0.134 0.000 2.433 79 I HA 0.387 4.557 4.170 0.000 0.000 0.292 79 I C 0.691 176.870 176.117 0.104 0.000 1.001 79 I CA -0.774 60.583 61.300 0.094 0.000 1.119 79 I CB 1.759 39.782 38.000 0.039 0.000 1.289 79 I HN 0.832 nan 8.210 nan 0.000 0.438 80 G N 4.242 113.099 108.800 0.095 0.000 2.361 80 G HA2 -0.174 3.787 3.960 0.000 0.000 0.294 80 G HA3 -0.174 3.787 3.960 0.000 0.000 0.294 80 G C 1.036 176.011 174.900 0.124 0.000 1.004 80 G CA 0.826 45.979 45.100 0.088 0.000 0.870 80 G HN 1.557 nan 8.290 nan 0.000 0.510 81 G N -1.977 106.933 108.800 0.183 0.000 2.179 81 G HA2 -0.253 3.708 3.960 0.000 0.000 0.260 81 G HA3 -0.253 3.708 3.960 0.000 0.000 0.260 81 G C 0.334 175.457 174.900 0.372 0.000 0.977 81 G CA 1.199 46.452 45.100 0.254 0.000 0.641 81 G HN 1.054 nan 8.290 nan 0.000 0.533 82 K N 0.831 121.386 120.400 0.258 0.000 2.185 82 K HA 0.508 4.828 4.320 0.000 0.000 0.269 82 K C 0.364 176.906 176.600 -0.096 0.000 0.987 82 K CA -0.536 55.824 56.287 0.121 0.000 0.865 82 K CB 1.273 33.796 32.500 0.039 0.000 1.090 82 K HN 0.196 nan 8.250 nan 0.000 0.450 83 Q N 4.118 123.644 119.800 -0.457 0.000 2.289 83 Q HA 0.010 4.350 4.340 0.000 0.000 0.273 83 Q C 0.186 175.867 176.000 -0.532 0.000 1.029 83 Q CA 0.424 55.589 55.803 -1.064 0.000 0.896 83 Q CB 0.597 28.621 28.738 -1.189 0.000 1.182 83 Q HN 0.558 nan 8.270 nan 0.000 0.385 84 I N 2.028 122.322 120.570 -0.461 0.000 3.039 84 I HA 0.269 4.439 4.170 0.000 0.000 0.270 84 I C 1.264 177.245 176.117 -0.228 0.000 1.150 84 I CA 1.333 62.482 61.300 -0.252 0.000 1.448 84 I CB -0.742 37.162 38.000 -0.161 0.000 1.197 84 I HN 0.769 nan 8.210 nan 0.000 0.450 85 G N -0.435 108.213 108.800 -0.254 0.000 2.291 85 G HA2 0.304 4.265 3.960 0.000 0.000 0.249 85 G HA3 0.304 4.265 3.960 0.000 0.000 0.249 85 G C -0.376 174.435 174.900 -0.149 0.000 1.340 85 G CA -0.321 44.663 45.100 -0.193 0.000 1.017 85 G HN 0.507 nan 8.290 nan 0.000 0.470 86 G N -1.898 106.825 108.800 -0.130 0.000 2.990 86 G HA2 0.505 4.465 3.960 0.000 0.000 0.208 86 G HA3 0.505 4.465 3.960 0.000 0.000 0.208 86 G C 1.296 176.126 174.900 -0.117 0.000 1.334 86 G CA 1.041 46.069 45.100 -0.119 0.000 1.024 86 G HN 1.574 nan 8.290 nan 0.000 0.574 87 C N -0.537 118.679 119.300 -0.140 0.000 2.442 87 C HA -0.027 4.434 4.460 0.000 0.000 0.279 87 C C 2.565 177.498 174.990 -0.095 0.000 1.237 87 C CA 1.956 60.913 59.018 -0.102 0.000 1.722 87 C CB -1.136 26.553 27.740 -0.085 0.000 2.056 87 C HN 0.655 nan 8.230 nan 0.000 0.469 88 D N 0.320 120.629 120.400 -0.152 0.000 2.133 88 D HA -0.135 4.505 4.640 0.000 0.000 0.192 88 D C 2.288 178.547 176.300 -0.069 0.000 1.001 88 D CA 2.241 56.179 54.000 -0.103 0.000 0.844 88 D CB -0.848 39.875 40.800 -0.128 0.000 0.944 88 D HN 0.564 nan 8.370 nan 0.000 0.447 89 T N 0.543 115.048 114.554 -0.083 0.000 2.708 89 T HA -0.103 4.247 4.350 0.000 0.000 0.266 89 T C 2.294 176.968 174.700 -0.044 0.000 1.037 89 T CA 1.025 63.084 62.100 -0.067 0.000 1.146 89 T CB -0.475 68.340 68.868 -0.088 0.000 0.865 89 T HN -0.008 nan 8.240 nan 0.000 0.435 90 V N 1.207 121.093 119.914 -0.046 0.000 2.343 90 V HA -0.135 3.985 4.120 0.000 0.000 0.247 90 V C 2.692 178.798 176.094 0.019 0.000 1.051 90 V CA 1.249 63.533 62.300 -0.026 0.000 1.036 90 V CB -0.686 31.107 31.823 -0.050 0.000 0.654 90 V HN 0.314 nan 8.190 nan 0.000 0.451 91 V N -0.072 119.853 119.914 0.017 0.000 2.358 91 V HA -0.224 3.897 4.120 0.000 0.000 0.246 91 V C 2.562 178.690 176.094 0.057 0.000 1.047 91 V CA 2.181 64.514 62.300 0.055 0.000 1.035 91 V CB -0.557 31.290 31.823 0.040 0.000 0.658 91 V HN 0.574 nan 8.190 nan 0.000 0.452 92 E N 0.762 120.973 120.200 0.019 0.000 2.047 92 E HA -0.181 4.169 4.350 0.000 0.000 0.191 92 E C 2.196 178.802 176.600 0.010 0.000 0.987 92 E CA 1.484 57.888 56.400 0.005 0.000 0.799 92 E CB -0.286 29.406 29.700 -0.013 0.000 0.752 92 E HN 0.477 nan 8.360 nan 0.000 0.449 93 K N -0.731 119.678 120.400 0.015 0.000 2.074 93 K HA -0.244 4.076 4.320 0.000 0.000 0.209 93 K C 2.313 178.948 176.600 0.058 0.000 1.048 93 K CA 1.696 57.997 56.287 0.022 0.000 0.926 93 K CB -0.435 32.074 32.500 0.015 0.000 0.713 93 K HN 0.284 nan 8.250 nan 0.000 0.444 94 H N 0.937 119.997 119.070 -0.018 0.000 2.357 94 H HA -0.087 4.469 4.556 0.001 0.000 0.301 94 H C 2.053 177.377 175.328 -0.008 0.000 1.082 94 H CA 1.675 57.716 56.048 -0.011 0.000 1.342 94 H CB 0.009 29.767 29.762 -0.008 0.000 1.389 94 H HN 0.082 nan 8.280 nan 0.000 0.511 95 Q N 0.240 119.984 119.800 -0.093 0.000 2.226 95 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 95 Q C 1.300 177.230 176.000 -0.117 0.000 0.975 95 Q CA 1.265 56.986 55.803 -0.137 0.000 0.866 95 Q CB 0.153 28.861 28.738 -0.051 0.000 0.915 95 Q HN 0.401 nan 8.270 nan 0.000 0.440 96 R N 0.094 120.549 120.500 -0.074 0.000 2.480 96 R HA 0.155 4.496 4.340 0.000 0.000 0.277 96 R C -0.302 175.967 176.300 -0.052 0.000 1.008 96 R CA 0.085 56.153 56.100 -0.055 0.000 1.090 96 R CB 0.170 30.452 30.300 -0.031 0.000 1.234 96 R HN 0.239 nan 8.270 nan 0.000 0.549 97 N N 1.366 120.016 118.700 -0.083 0.000 2.708 97 N HA -0.218 4.523 4.740 0.000 0.000 0.249 97 N C -0.099 175.412 175.510 0.002 0.000 1.097 97 N CA 1.213 54.233 53.050 -0.050 0.000 0.710 97 N CB -0.799 37.658 38.487 -0.050 0.000 1.032 97 N HN 0.556 nan 8.380 nan 0.000 0.551 98 E N -0.525 119.684 120.200 0.015 0.000 2.460 98 E HA 0.099 4.449 4.350 0.000 0.000 0.200 98 E C 1.749 178.374 176.600 0.041 0.000 1.011 98 E CA -0.219 56.193 56.400 0.020 0.000 0.912 98 E CB 0.185 29.888 29.700 0.005 0.000 0.953 98 E HN 0.158 nan 8.360 nan 0.000 0.494 99 L N 0.885 122.161 121.223 0.087 0.000 2.027 99 L HA -0.098 4.242 4.340 0.000 0.000 0.206 99 L C 1.893 178.806 176.870 0.072 0.000 1.074 99 L CA 1.530 56.423 54.840 0.089 0.000 0.745 99 L CB -0.365 41.778 42.059 0.140 0.000 0.898 99 L HN 0.136 nan 8.230 nan 0.000 0.433 100 L N -0.380 120.905 121.223 0.103 0.000 1.990 100 L HA -0.214 4.127 4.340 0.000 0.000 0.213 100 L C -0.157 176.738 176.870 0.042 0.000 1.072 100 L CA 1.867 56.750 54.840 0.071 0.000 0.755 100 L CB -1.689 40.420 42.059 0.084 0.000 0.889 100 L HN 0.214 nan 8.230 nan 0.000 0.432 101 P HA -0.227 nan 4.420 nan 0.000 0.216 101 P C 1.822 179.135 177.300 0.021 0.000 1.154 101 P CA 1.578 64.692 63.100 0.024 0.000 0.865 101 P CB 0.003 31.714 31.700 0.018 0.000 0.789 102 L N -1.895 119.341 121.223 0.021 0.000 2.046 102 L HA -0.164 4.176 4.340 0.000 0.000 0.208 102 L C 2.485 179.368 176.870 0.022 0.000 1.077 102 L CA 1.303 56.154 54.840 0.017 0.000 0.747 102 L CB -0.984 41.081 42.059 0.010 0.000 0.896 102 L HN -0.038 nan 8.230 nan 0.000 0.432 103 L N -0.822 120.415 121.223 0.024 0.000 2.083 103 L HA -0.224 4.117 4.340 0.000 0.000 0.209 103 L C 2.734 179.619 176.870 0.024 0.000 1.083 103 L CA 1.228 56.083 54.840 0.025 0.000 0.752 103 L CB -0.542 41.531 42.059 0.023 0.000 0.899 103 L HN 0.346 nan 8.230 nan 0.000 0.433 104 Q N -0.077 119.737 119.800 0.023 0.000 2.050 104 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 104 Q C 1.757 177.769 176.000 0.020 0.000 0.980 104 Q CA 1.613 57.428 55.803 0.020 0.000 0.840 104 Q CB -0.172 28.578 28.738 0.020 0.000 0.898 104 Q HN 0.504 nan 8.270 nan 0.000 0.424 105 D N 0.635 121.047 120.400 0.020 0.000 2.219 105 D HA -0.087 4.553 4.640 0.000 0.000 0.205 105 D C 1.460 177.775 176.300 0.024 0.000 0.970 105 D CA 1.131 55.144 54.000 0.021 0.000 0.851 105 D CB -0.157 40.655 40.800 0.020 0.000 0.943 105 D HN 0.250 nan 8.370 nan 0.000 0.488 106 A N 0.077 122.914 122.820 0.028 0.000 2.239 106 A HA 0.295 4.615 4.320 0.000 0.000 0.209 106 A C 1.991 179.590 177.584 0.026 0.000 1.171 106 A CA 1.272 53.329 52.037 0.032 0.000 0.768 106 A CB -0.100 18.923 19.000 0.040 0.000 0.790 106 A HN 0.220 nan 8.150 nan 0.000 0.478 107 A N -0.360 122.473 122.820 0.022 0.000 1.938 107 A HA 0.678 4.998 4.320 0.000 0.000 0.207 107 A C 1.553 179.147 177.584 0.015 0.000 1.292 107 A CA 0.862 52.909 52.037 0.017 0.000 0.700 107 A CB -0.828 18.180 19.000 0.014 0.000 0.947 107 A HN 0.844 nan 8.150 nan 0.000 0.476 108 A N 0.000 122.829 122.820 0.015 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.045 52.037 0.014 0.000 0.836 108 A CB 0.000 19.008 19.000 0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486