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 2jik_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXDYL VTEEEINLTR GPSGLGFNIV GGTDQQYXXX DSGIYVSRIK DATA SEQUENCE ENGAAALDGR LQEGDKILSV NGQDLKNLLH QDAVDLFRNA GYAVSLRVQH DATA SEQUENCE RLESSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.608 174.600 0.013 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 7 Y N 1.196 121.504 120.300 0.014 0.000 2.574 7 Y HA 0.216 4.766 4.550 0.002 0.000 0.294 7 Y C 1.777 177.688 175.900 0.019 0.000 1.142 7 Y CA 0.590 58.699 58.100 0.015 0.000 1.314 7 Y CB -0.801 37.665 38.460 0.011 0.000 0.991 7 Y HN -0.044 nan 8.280 nan 0.000 0.555 8 L N 0.170 121.222 121.223 -0.285 0.000 2.554 8 L HA 0.145 4.487 4.340 0.002 0.000 0.226 8 L C -0.058 176.789 176.870 -0.038 0.000 1.137 8 L CA -0.048 54.712 54.840 -0.133 0.000 0.863 8 L CB 0.075 41.999 42.059 -0.225 0.000 0.985 8 L HN 0.087 nan 8.230 nan 0.000 0.451 9 V N -0.918 118.979 119.914 -0.028 0.000 2.841 9 V HA 0.489 4.610 4.120 0.002 0.000 0.310 9 V C -0.079 176.035 176.094 0.033 0.000 1.090 9 V CA -0.504 61.801 62.300 0.008 0.000 0.930 9 V CB 2.382 34.194 31.823 -0.017 0.000 1.014 9 V HN 0.263 nan 8.190 nan 0.000 0.425 10 T N 1.007 115.597 114.554 0.059 0.000 2.864 10 T HA 0.780 5.131 4.350 0.002 0.000 0.289 10 T C -0.916 173.791 174.700 0.011 0.000 1.082 10 T CA -0.833 61.301 62.100 0.057 0.000 1.009 10 T CB 2.550 71.481 68.868 0.106 0.000 1.234 10 T HN 0.581 nan 8.240 nan 0.000 0.526 11 E N -0.261 119.935 120.200 -0.005 0.000 2.312 11 E HA 0.600 4.951 4.350 0.002 0.000 0.267 11 E C -1.158 175.411 176.600 -0.051 0.000 0.894 11 E CA -0.819 55.537 56.400 -0.073 0.000 0.773 11 E CB 2.539 32.202 29.700 -0.061 0.000 1.241 11 E HN 0.744 nan 8.360 nan 0.000 0.432 12 E N 1.346 121.474 120.200 -0.121 0.000 2.343 12 E HA 0.193 4.544 4.350 0.002 0.000 0.278 12 E C -1.613 174.947 176.600 -0.068 0.000 0.910 12 E CA -0.604 55.765 56.400 -0.051 0.000 0.757 12 E CB 1.894 31.613 29.700 0.032 0.000 1.218 12 E HN 0.298 nan 8.360 nan 0.000 0.435 13 E N 3.298 123.481 120.200 -0.029 0.000 2.229 13 E HA 0.365 4.716 4.350 0.002 0.000 0.283 13 E C -1.094 175.500 176.600 -0.010 0.000 1.030 13 E CA -0.107 56.278 56.400 -0.025 0.000 0.836 13 E CB 0.714 30.404 29.700 -0.016 0.000 1.068 13 E HN 0.356 nan 8.360 nan 0.000 0.401 14 I N 4.411 124.973 120.570 -0.013 0.000 2.465 14 I HA 0.354 4.526 4.170 0.002 0.000 0.291 14 I C -0.515 175.610 176.117 0.012 0.000 1.014 14 I CA -0.856 60.446 61.300 0.003 0.000 1.093 14 I CB 1.761 39.756 38.000 -0.007 0.000 1.267 14 I HN 0.382 nan 8.210 nan 0.000 0.431 15 N N 7.828 126.541 118.700 0.021 0.000 2.442 15 N HA 0.552 5.293 4.740 0.002 0.000 0.274 15 N C -1.164 174.369 175.510 0.040 0.000 1.002 15 N CA -0.468 52.599 53.050 0.028 0.000 0.910 15 N CB 2.552 41.050 38.487 0.019 0.000 1.244 15 N HN 0.365 nan 8.380 nan 0.000 0.492 16 L N 1.121 122.380 121.223 0.059 0.000 2.334 16 L HA 0.503 4.844 4.340 0.002 0.000 0.273 16 L C 0.371 177.279 176.870 0.063 0.000 1.013 16 L CA -0.660 54.223 54.840 0.073 0.000 0.816 16 L CB 1.907 44.038 42.059 0.120 0.000 1.278 16 L HN 0.268 nan 8.230 nan 0.000 0.431 17 T N 1.894 116.481 114.554 0.055 0.000 2.749 17 T HA 0.275 4.626 4.350 0.002 0.000 0.287 17 T C 0.038 174.768 174.700 0.050 0.000 0.970 17 T CA -0.471 61.656 62.100 0.044 0.000 0.980 17 T CB 1.043 69.930 68.868 0.033 0.000 0.924 17 T HN 0.428 nan 8.240 nan 0.000 0.456 18 R N 2.170 122.697 120.500 0.045 0.000 2.522 18 R HA 0.360 4.701 4.340 0.002 0.000 0.284 18 R C 0.718 177.036 176.300 0.030 0.000 1.032 18 R CA -0.076 56.048 56.100 0.041 0.000 1.049 18 R CB 0.148 30.468 30.300 0.032 0.000 0.956 18 R HN 0.807 nan 8.270 nan 0.000 0.422 19 G N 3.102 111.919 108.800 0.028 0.000 2.535 19 G HA2 0.252 4.213 3.960 0.002 0.000 0.303 19 G HA3 0.252 4.213 3.960 0.002 0.000 0.303 19 G C -1.732 173.175 174.900 0.012 0.000 1.237 19 G CA -1.072 44.040 45.100 0.020 0.000 0.986 19 G HN 0.598 nan 8.290 nan 0.000 0.494 20 P HA 0.010 nan 4.420 nan 0.000 0.242 20 P C 0.931 178.231 177.300 0.000 0.000 1.197 20 P CA 0.928 64.031 63.100 0.005 0.000 0.765 20 P CB 0.404 32.107 31.700 0.005 0.000 0.936 21 S N -2.334 113.366 115.700 -0.001 0.000 2.730 21 S HA 0.541 5.013 4.470 0.002 0.000 0.244 21 S C 0.886 175.474 174.600 -0.020 0.000 1.022 21 S CA 0.122 58.316 58.200 -0.009 0.000 1.014 21 S CB 0.003 63.199 63.200 -0.006 0.000 0.963 21 S HN 0.394 nan 8.310 nan 0.000 0.540 22 G N 1.670 110.460 108.800 -0.016 0.000 2.451 22 G HA2 -0.165 3.796 3.960 0.002 0.000 0.208 22 G HA3 -0.165 3.796 3.960 0.002 0.000 0.208 22 G C 0.101 174.989 174.900 -0.019 0.000 1.248 22 G CA -0.298 44.782 45.100 -0.033 0.000 0.989 22 G HN 0.380 nan 8.290 nan 0.000 0.559 23 L N 1.428 122.615 121.223 -0.060 0.000 2.375 23 L HA 0.380 4.721 4.340 0.002 0.000 0.215 23 L C 2.202 179.124 176.870 0.086 0.000 1.108 23 L CA 1.196 56.051 54.840 0.025 0.000 0.830 23 L CB -0.372 41.702 42.059 0.025 0.000 0.959 23 L HN 2.236 nan 8.230 nan 0.000 0.457 24 G N 1.019 109.798 108.800 -0.035 0.000 2.203 24 G HA2 -0.276 3.686 3.960 0.002 0.000 0.231 24 G HA3 -0.276 3.686 3.960 0.002 0.000 0.231 24 G C -0.177 174.819 174.900 0.161 0.000 1.058 24 G CA 0.186 45.314 45.100 0.047 0.000 0.781 24 G HN 0.349 nan 8.290 nan 0.000 0.496 25 F N -1.981 117.946 119.950 -0.039 0.000 2.662 25 F HA 0.812 5.340 4.527 0.001 0.000 0.312 25 F C -0.749 175.002 175.800 -0.081 0.000 1.113 25 F CA -2.140 55.830 58.000 -0.051 0.000 0.951 25 F CB 0.719 39.688 39.000 -0.052 0.000 1.344 25 F HN -0.054 nan 8.300 nan 0.000 0.462 26 N N 1.670 120.435 118.700 0.109 0.000 2.417 26 N HA 0.691 5.433 4.740 0.002 0.000 0.300 26 N C -1.014 174.561 175.510 0.108 0.000 1.102 26 N CA -0.583 52.473 53.050 0.010 0.000 0.886 26 N CB 2.206 40.712 38.487 0.031 0.000 1.203 26 N HN 0.867 nan 8.380 nan 0.000 0.496 27 I N -1.865 118.718 120.570 0.021 0.000 2.646 27 I HA 0.762 4.933 4.170 0.002 0.000 0.299 27 I C -0.099 176.122 176.117 0.173 0.000 1.036 27 I CA -1.146 60.194 61.300 0.067 0.000 1.074 27 I CB 1.836 39.780 38.000 -0.093 0.000 1.258 27 I HN 0.198 nan 8.210 nan 0.000 0.430 28 V N 1.833 121.871 119.914 0.206 0.000 3.046 28 V HA 1.112 5.233 4.120 0.002 0.000 0.316 28 V C 0.251 176.527 176.094 0.304 0.000 1.104 28 V CA 0.195 62.642 62.300 0.245 0.000 1.006 28 V CB 0.782 32.675 31.823 0.117 0.000 1.058 28 V HN 1.626 nan 8.190 nan 0.000 0.440 29 G N -0.431 108.551 108.800 0.304 0.000 2.362 29 G HA2 0.589 4.550 3.960 0.002 0.000 0.517 29 G HA3 0.589 4.550 3.960 0.002 0.000 0.517 29 G C 0.224 175.311 174.900 0.311 0.000 1.256 29 G CA -0.022 45.246 45.100 0.279 0.000 1.027 29 G HN 3.100 nan 8.290 nan 0.000 0.491 30 G N -3.041 105.884 108.800 0.208 0.000 2.570 30 G HA2 0.471 4.432 3.960 0.002 0.000 0.686 30 G HA3 0.471 4.432 3.960 0.002 0.000 0.686 30 G C 0.977 175.959 174.900 0.137 0.000 1.257 30 G CA 0.845 46.047 45.100 0.171 0.000 0.846 30 G HN 2.491 nan 8.290 nan 0.000 0.627 31 T N -2.524 112.097 114.554 0.112 0.000 2.977 31 T HA -0.044 4.307 4.350 0.002 0.000 0.271 31 T C 1.470 176.238 174.700 0.113 0.000 1.105 31 T CA 2.248 64.406 62.100 0.097 0.000 1.116 31 T CB -0.264 68.649 68.868 0.075 0.000 0.878 31 T HN 0.786 nan 8.240 nan 0.000 0.509 32 D N 0.705 121.183 120.400 0.130 0.000 2.340 32 D HA 0.024 4.665 4.640 0.002 0.000 0.220 32 D C 1.527 177.959 176.300 0.219 0.000 1.039 32 D CA 0.169 54.259 54.000 0.150 0.000 0.866 32 D CB -0.285 40.588 40.800 0.120 0.000 0.913 32 D HN 0.500 nan 8.370 nan 0.000 0.523 33 Q N -0.334 119.555 119.800 0.148 0.000 2.139 33 Q HA 0.124 4.465 4.340 0.002 0.000 0.219 33 Q C 1.245 177.186 176.000 -0.098 0.000 0.805 33 Q CA -0.163 55.644 55.803 0.006 0.000 1.024 33 Q CB 0.677 29.389 28.738 -0.042 0.000 1.163 33 Q HN 0.267 nan 8.270 nan 0.000 0.485 34 Q N 0.609 120.438 119.800 0.048 0.000 2.291 34 Q HA -0.127 4.214 4.340 0.002 0.000 0.206 34 Q C 0.472 176.479 176.000 0.012 0.000 0.976 34 Q CA 0.712 56.533 55.803 0.029 0.000 0.875 34 Q CB 0.057 28.840 28.738 0.074 0.000 0.927 34 Q HN 0.397 nan 8.270 nan 0.000 0.450 40 S N -1.004 114.775 115.700 0.132 0.000 2.578 40 S HA 0.439 4.910 4.470 0.002 0.000 0.231 40 S C 0.985 175.675 174.600 0.149 0.000 0.994 40 S CA 0.128 58.407 58.200 0.131 0.000 0.956 40 S CB -0.217 63.037 63.200 0.090 0.000 0.870 40 S HN 0.804 nan 8.310 nan 0.000 0.494 41 G N 1.707 110.624 108.800 0.196 0.000 2.667 41 G HA2 0.460 4.421 3.960 0.002 0.000 0.250 41 G HA3 0.460 4.421 3.960 0.002 0.000 0.250 41 G C -0.220 174.661 174.900 -0.032 0.000 1.212 41 G CA -0.519 44.574 45.100 -0.012 0.000 0.874 41 G HN 0.364 nan 8.290 nan 0.000 0.561 42 I N 0.581 121.023 120.570 -0.213 0.000 2.331 42 I HA 0.327 4.499 4.170 0.002 0.000 0.292 42 I C -0.758 175.170 176.117 -0.314 0.000 0.998 42 I CA -0.664 60.588 61.300 -0.080 0.000 1.267 42 I CB 0.471 38.503 38.000 0.053 0.000 1.386 42 I HN 0.324 nan 8.210 nan 0.000 0.476 43 Y N 4.166 124.500 120.300 0.058 0.000 2.499 43 Y HA 0.440 4.991 4.550 0.002 0.000 0.347 43 Y C 0.196 176.116 175.900 0.033 0.000 0.987 43 Y CA -1.128 56.991 58.100 0.032 0.000 1.044 43 Y CB 1.856 40.326 38.460 0.018 0.000 1.245 43 Y HN 0.153 nan 8.280 nan 0.000 0.461 44 V N 2.442 122.449 119.914 0.156 0.000 2.439 44 V HA 0.025 4.146 4.120 0.002 0.000 0.271 44 V C 0.653 176.817 176.094 0.117 0.000 1.040 44 V CA 0.567 62.929 62.300 0.104 0.000 1.002 44 V CB 0.693 32.502 31.823 -0.022 0.000 1.000 44 V HN 1.034 nan 8.190 nan 0.000 0.477 45 S N 3.509 119.278 115.700 0.115 0.000 2.470 45 S HA 0.139 4.610 4.470 0.002 0.000 0.222 45 S C 0.788 175.425 174.600 0.061 0.000 1.024 45 S CA 0.008 58.253 58.200 0.075 0.000 0.931 45 S CB 0.317 63.555 63.200 0.063 0.000 0.791 45 S HN 0.581 nan 8.310 nan 0.000 0.513 46 R N -0.090 120.460 120.500 0.083 0.000 2.594 46 R HA 0.681 5.022 4.340 0.002 0.000 0.265 46 R C -2.346 174.020 176.300 0.109 0.000 1.070 46 R CA -0.732 55.411 56.100 0.072 0.000 0.909 46 R CB 0.908 31.240 30.300 0.053 0.000 1.243 46 R HN 0.429 nan 8.270 nan 0.000 0.455 47 I N 2.952 123.573 120.570 0.085 0.000 2.378 47 I HA 0.397 4.569 4.170 0.002 0.000 0.291 47 I C 0.077 176.240 176.117 0.076 0.000 0.992 47 I CA -1.029 60.334 61.300 0.105 0.000 1.154 47 I CB 2.236 40.276 38.000 0.065 0.000 1.315 47 I HN 0.420 nan 8.210 nan 0.000 0.448 48 K N 2.890 123.340 120.400 0.084 0.000 2.368 48 K HA 0.086 4.407 4.320 0.002 0.000 0.282 48 K C 0.053 176.678 176.600 0.043 0.000 1.035 48 K CA -0.487 55.830 56.287 0.051 0.000 0.973 48 K CB 1.256 33.780 32.500 0.040 0.000 0.957 48 K HN 0.650 nan 8.250 nan 0.000 0.474 49 E N 2.130 122.348 120.200 0.030 0.000 2.452 49 E HA -0.059 4.293 4.350 0.002 0.000 0.261 49 E C 0.259 176.874 176.600 0.024 0.000 0.987 49 E CA 0.641 57.055 56.400 0.024 0.000 0.926 49 E CB -0.749 28.962 29.700 0.017 0.000 0.934 49 E HN 0.803 nan 8.360 nan 0.000 0.452 50 N N 0.467 119.182 118.700 0.024 0.000 2.713 50 N HA -0.217 4.524 4.740 0.002 0.000 0.251 50 N C 0.319 175.845 175.510 0.028 0.000 1.117 50 N CA 0.538 53.601 53.050 0.023 0.000 0.770 50 N CB -1.020 37.477 38.487 0.017 0.000 1.137 50 N HN 0.671 nan 8.380 nan 0.000 0.566 51 G N -1.089 107.734 108.800 0.038 0.000 2.547 51 G HA2 0.623 4.585 3.960 0.002 0.000 0.291 51 G HA3 0.623 4.585 3.960 0.002 0.000 0.291 51 G C 1.019 175.955 174.900 0.059 0.000 1.211 51 G CA -0.070 45.058 45.100 0.046 0.000 0.950 51 G HN 0.195 nan 8.290 nan 0.000 0.504 52 A N 0.057 122.918 122.820 0.069 0.000 1.883 52 A HA 0.095 4.416 4.320 0.002 0.000 0.217 52 A C 2.736 180.374 177.584 0.089 0.000 1.186 52 A CA 2.705 54.787 52.037 0.074 0.000 0.624 52 A CB -0.931 18.117 19.000 0.080 0.000 0.822 52 A HN 1.315 nan 8.150 nan 0.000 0.444 53 A N -0.297 122.604 122.820 0.135 0.000 1.933 53 A HA 0.162 4.483 4.320 0.002 0.000 0.218 53 A C 2.499 180.120 177.584 0.061 0.000 1.175 53 A CA 2.122 54.227 52.037 0.114 0.000 0.628 53 A CB -0.977 18.133 19.000 0.183 0.000 0.814 53 A HN 1.064 nan 8.150 nan 0.000 0.444 54 A N -0.155 122.705 122.820 0.066 0.000 1.877 54 A HA -0.026 4.295 4.320 0.002 0.000 0.216 54 A C 2.154 179.756 177.584 0.031 0.000 1.186 54 A CA 1.465 53.527 52.037 0.041 0.000 0.620 54 A CB -0.616 18.409 19.000 0.042 0.000 0.822 54 A HN 0.471 nan 8.150 nan 0.000 0.443 55 L N -0.326 120.918 121.223 0.035 0.000 2.083 55 L HA -0.188 4.153 4.340 0.002 0.000 0.209 55 L C 2.487 179.372 176.870 0.024 0.000 1.083 55 L CA 1.713 56.569 54.840 0.027 0.000 0.752 55 L CB -0.608 41.468 42.059 0.028 0.000 0.899 55 L HN 0.551 nan 8.230 nan 0.000 0.433 56 D N -0.064 120.354 120.400 0.029 0.000 2.117 56 D HA -0.163 4.478 4.640 0.002 0.000 0.198 56 D C 1.692 178.002 176.300 0.016 0.000 0.982 56 D CA 1.590 55.605 54.000 0.025 0.000 0.828 56 D CB 0.319 41.139 40.800 0.032 0.000 0.967 56 D HN 0.400 nan 8.370 nan 0.000 0.464 57 G N 0.771 109.579 108.800 0.014 0.000 2.217 57 G HA2 -0.319 3.643 3.960 0.002 0.000 0.246 57 G HA3 -0.319 3.643 3.960 0.002 0.000 0.246 57 G C 1.430 176.328 174.900 -0.003 0.000 0.990 57 G CA 0.478 45.580 45.100 0.004 0.000 0.627 57 G HN 0.396 nan 8.290 nan 0.000 0.522 58 R N -0.751 119.754 120.500 0.009 0.000 2.100 58 R HA 0.319 4.660 4.340 0.002 0.000 0.220 58 R C 1.305 177.639 176.300 0.057 0.000 1.091 58 R CA 0.431 56.546 56.100 0.026 0.000 0.986 58 R CB -0.043 30.288 30.300 0.050 0.000 0.888 58 R HN 0.377 nan 8.270 nan 0.000 0.444 59 L N 1.896 123.129 121.223 0.017 0.000 2.456 59 L HA -0.003 4.338 4.340 0.002 0.000 0.272 59 L C -0.505 176.362 176.870 -0.004 0.000 1.189 59 L CA 0.851 55.681 54.840 -0.016 0.000 0.846 59 L CB 0.698 42.648 42.059 -0.182 0.000 1.111 59 L HN 0.043 nan 8.230 nan 0.000 0.475 60 Q N 3.365 123.186 119.800 0.035 0.000 2.394 60 Q HA 0.277 4.618 4.340 0.002 0.000 0.273 60 Q C -0.980 175.033 176.000 0.022 0.000 1.089 60 Q CA -0.735 55.083 55.803 0.024 0.000 0.812 60 Q CB 1.742 30.500 28.738 0.033 0.000 1.353 60 Q HN 0.666 nan 8.270 nan 0.000 0.438 61 E N -0.117 120.093 120.200 0.018 0.000 2.452 61 E HA 0.197 4.548 4.350 0.002 0.000 0.261 61 E C 0.614 177.243 176.600 0.050 0.000 0.987 61 E CA 1.236 57.654 56.400 0.030 0.000 0.926 61 E CB 0.066 29.781 29.700 0.025 0.000 0.934 61 E HN 0.803 nan 8.360 nan 0.000 0.452 62 G N 3.833 112.677 108.800 0.073 0.000 2.217 62 G HA2 -0.237 3.725 3.960 0.002 0.000 0.246 62 G HA3 -0.237 3.725 3.960 0.002 0.000 0.246 62 G C -0.194 174.815 174.900 0.182 0.000 0.990 62 G CA 0.101 45.266 45.100 0.108 0.000 0.627 62 G HN 0.665 nan 8.290 nan 0.000 0.522 63 D N 0.965 121.440 120.400 0.125 0.000 2.443 63 D HA 0.362 5.003 4.640 0.002 0.000 0.239 63 D C 0.639 176.968 176.300 0.049 0.000 1.136 63 D CA 0.406 54.453 54.000 0.078 0.000 0.879 63 D CB 0.879 41.675 40.800 -0.005 0.000 1.195 63 D HN 0.447 nan 8.370 nan 0.000 0.443 64 K N 2.311 122.679 120.400 -0.054 0.000 2.234 64 K HA 0.340 4.662 4.320 0.002 0.000 0.282 64 K C -0.453 176.010 176.600 -0.228 0.000 1.039 64 K CA -0.501 55.586 56.287 -0.334 0.000 0.928 64 K CB 0.573 32.848 32.500 -0.374 0.000 1.039 64 K HN 0.388 nan 8.250 nan 0.000 0.470 65 I N 6.992 127.442 120.570 -0.199 0.000 2.312 65 I HA 0.071 4.242 4.170 0.002 0.000 0.290 65 I C 0.887 176.957 176.117 -0.077 0.000 1.008 65 I CA -0.393 60.868 61.300 -0.066 0.000 1.226 65 I CB 1.224 39.301 38.000 0.129 0.000 1.371 65 I HN 0.665 nan 8.210 nan 0.000 0.468 66 L N 3.721 124.891 121.223 -0.088 0.000 2.249 66 L HA 0.133 4.474 4.340 0.002 0.000 0.207 66 L C 0.942 177.766 176.870 -0.077 0.000 1.090 66 L CA 0.823 55.611 54.840 -0.087 0.000 0.802 66 L CB -0.001 42.007 42.059 -0.085 0.000 0.947 66 L HN 0.592 nan 8.230 nan 0.000 0.453 67 S N -1.426 114.225 115.700 -0.080 0.000 2.547 67 S HA 0.522 4.993 4.470 0.002 0.000 0.270 67 S C -1.619 172.895 174.600 -0.143 0.000 1.150 67 S CA -0.525 57.610 58.200 -0.109 0.000 0.850 67 S CB 2.197 65.345 63.200 -0.087 0.000 1.118 67 S HN -0.173 nan 8.310 nan 0.000 0.461 68 V N 4.307 124.084 119.914 -0.229 0.000 2.525 68 V HA 0.532 4.653 4.120 0.002 0.000 0.299 68 V C -0.619 175.362 176.094 -0.188 0.000 1.034 68 V CA -0.366 61.771 62.300 -0.272 0.000 0.863 68 V CB 1.216 32.651 31.823 -0.647 0.000 0.999 68 V HN 1.052 nan 8.190 nan 0.000 0.423 69 N N 4.963 123.595 118.700 -0.113 0.000 2.716 69 N HA -0.206 4.535 4.740 0.002 0.000 0.250 69 N C 1.090 176.554 175.510 -0.076 0.000 1.033 69 N CA 1.818 54.820 53.050 -0.079 0.000 0.727 69 N CB -1.164 37.279 38.487 -0.072 0.000 0.950 69 N HN 1.820 nan 8.380 nan 0.000 0.541 70 G N -1.241 107.513 108.800 -0.076 0.000 2.159 70 G HA2 -0.337 3.624 3.960 0.002 0.000 0.256 70 G HA3 -0.337 3.624 3.960 0.002 0.000 0.256 70 G C -0.171 174.686 174.900 -0.072 0.000 0.977 70 G CA 0.531 45.592 45.100 -0.064 0.000 0.652 70 G HN 0.565 nan 8.290 nan 0.000 0.531 71 Q N 1.018 120.759 119.800 -0.098 0.000 2.314 71 Q HA 0.437 4.778 4.340 0.002 0.000 0.259 71 Q C -0.842 175.091 176.000 -0.111 0.000 0.951 71 Q CA -0.874 54.869 55.803 -0.101 0.000 0.909 71 Q CB 1.356 30.023 28.738 -0.119 0.000 1.236 71 Q HN 0.288 nan 8.270 nan 0.000 0.444 72 D N 2.208 122.559 120.400 -0.081 0.000 2.372 72 D HA 0.093 4.734 4.640 0.002 0.000 0.243 72 D C 0.138 176.394 176.300 -0.073 0.000 1.121 72 D CA 0.189 54.145 54.000 -0.072 0.000 0.898 72 D CB 1.119 41.888 40.800 -0.051 0.000 1.202 72 D HN 0.463 nan 8.370 nan 0.000 0.428 73 L N 1.388 122.571 121.223 -0.066 0.000 3.154 73 L HA 0.152 4.493 4.340 0.002 0.000 0.266 73 L C 0.272 177.126 176.870 -0.027 0.000 1.300 73 L CA -0.428 54.385 54.840 -0.044 0.000 1.028 73 L CB 0.069 42.111 42.059 -0.030 0.000 1.412 73 L HN 0.004 nan 8.230 nan 0.000 0.564 74 K N 1.275 121.659 120.400 -0.026 0.000 2.248 74 K HA 0.239 4.561 4.320 0.002 0.000 0.281 74 K C 0.315 176.916 176.600 0.001 0.000 1.054 74 K CA -0.018 56.259 56.287 -0.016 0.000 0.903 74 K CB 0.326 32.814 32.500 -0.019 0.000 1.077 74 K HN 0.084 nan 8.250 nan 0.000 0.474 75 N N 2.990 121.699 118.700 0.015 0.000 2.714 75 N HA -0.220 4.521 4.740 0.002 0.000 0.253 75 N C -1.130 174.398 175.510 0.030 0.000 1.024 75 N CA 0.921 53.988 53.050 0.028 0.000 0.726 75 N CB -1.210 37.290 38.487 0.023 0.000 0.908 75 N HN 0.512 nan 8.380 nan 0.000 0.542 76 L N -0.125 121.119 121.223 0.036 0.000 2.352 76 L HA 0.490 4.831 4.340 0.002 0.000 0.269 76 L C 1.162 178.070 176.870 0.063 0.000 1.034 76 L CA -1.014 53.849 54.840 0.038 0.000 0.806 76 L CB 0.926 43.000 42.059 0.025 0.000 1.244 76 L HN -0.013 nan 8.230 nan 0.000 0.447 77 L N 0.790 122.051 121.223 0.063 0.000 2.483 77 L HA -0.033 4.308 4.340 0.002 0.000 0.276 77 L C 1.449 178.387 176.870 0.112 0.000 1.213 77 L CA 0.055 54.950 54.840 0.092 0.000 0.843 77 L CB 0.336 42.440 42.059 0.076 0.000 1.107 77 L HN 0.635 nan 8.230 nan 0.000 0.487 78 H N 1.413 120.520 119.070 0.063 0.000 2.319 78 H HA -0.255 4.302 4.556 0.002 0.000 0.297 78 H C 1.988 177.356 175.328 0.066 0.000 1.097 78 H CA 2.486 58.574 56.048 0.068 0.000 1.285 78 H CB 0.272 30.072 29.762 0.063 0.000 1.368 78 H HN 0.672 nan 8.280 nan 0.000 0.495 79 Q N 0.233 120.102 119.800 0.115 0.000 2.167 79 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 79 Q C 1.494 177.499 176.000 0.008 0.000 0.970 79 Q CA 1.861 57.696 55.803 0.052 0.000 0.855 79 Q CB -0.117 28.674 28.738 0.089 0.000 0.911 79 Q HN 0.581 nan 8.270 nan 0.000 0.438 80 D N -0.380 120.032 120.400 0.019 0.000 2.144 80 D HA -0.079 4.563 4.640 0.002 0.000 0.200 80 D C 1.592 177.894 176.300 0.004 0.000 0.978 80 D CA 1.338 55.344 54.000 0.011 0.000 0.833 80 D CB -0.344 40.466 40.800 0.016 0.000 0.961 80 D HN 0.380 nan 8.370 nan 0.000 0.470 81 A N 0.783 123.604 122.820 0.003 0.000 1.877 81 A HA -0.154 4.167 4.320 0.002 0.000 0.216 81 A C 2.541 180.213 177.584 0.146 0.000 1.186 81 A CA 1.361 53.429 52.037 0.052 0.000 0.620 81 A CB -0.866 18.171 19.000 0.062 0.000 0.822 81 A HN 0.134 nan 8.150 nan 0.000 0.443 82 V N 0.864 120.783 119.914 0.007 0.000 2.282 82 V HA -0.296 3.826 4.120 0.002 0.000 0.249 82 V C 2.170 178.324 176.094 0.099 0.000 1.057 82 V CA 2.429 64.746 62.300 0.028 0.000 1.032 82 V CB -0.903 30.858 31.823 -0.104 0.000 0.645 82 V HN 0.516 nan 8.190 nan 0.000 0.447 83 D N -0.083 120.343 120.400 0.044 0.000 2.178 83 D HA -0.119 4.522 4.640 0.002 0.000 0.201 83 D C 2.117 178.430 176.300 0.022 0.000 0.980 83 D CA 1.063 55.081 54.000 0.030 0.000 0.842 83 D CB -0.248 40.559 40.800 0.011 0.000 0.948 83 D HN 0.364 nan 8.370 nan 0.000 0.472 84 L N -0.544 120.678 121.223 -0.002 0.000 2.083 84 L HA -0.148 4.193 4.340 0.002 0.000 0.209 84 L C 2.281 179.072 176.870 -0.131 0.000 1.083 84 L CA 0.838 55.617 54.840 -0.102 0.000 0.752 84 L CB -0.373 41.563 42.059 -0.205 0.000 0.899 84 L HN -0.025 nan 8.230 nan 0.000 0.433 85 F N -0.080 119.846 119.950 -0.040 0.000 2.128 85 F HA -0.114 4.413 4.527 0.001 0.000 0.295 85 F C 2.702 178.471 175.800 -0.051 0.000 1.100 85 F CA 1.161 59.138 58.000 -0.039 0.000 1.260 85 F CB -0.324 38.637 39.000 -0.065 0.000 1.009 85 F HN -0.140 nan 8.300 nan 0.000 0.476 86 R N -0.019 120.565 120.500 0.141 0.000 2.189 86 R HA -0.080 4.261 4.340 0.002 0.000 0.218 86 R C 1.309 177.626 176.300 0.028 0.000 1.074 86 R CA 1.195 57.328 56.100 0.055 0.000 0.991 86 R CB -0.565 29.751 30.300 0.026 0.000 0.883 86 R HN 0.392 nan 8.270 nan 0.000 0.457 87 N N 0.343 119.054 118.700 0.018 0.000 2.398 87 N HA 0.066 4.807 4.740 0.002 0.000 0.188 87 N C -0.104 175.403 175.510 -0.005 0.000 1.122 87 N CA -0.307 52.743 53.050 0.000 0.000 0.866 87 N CB 0.409 38.890 38.487 -0.011 0.000 0.970 87 N HN 0.142 nan 8.380 nan 0.000 0.462 88 A N 0.453 123.273 122.820 0.001 0.000 2.466 88 A HA 0.464 4.785 4.320 0.002 0.000 0.238 88 A C 1.111 178.700 177.584 0.009 0.000 1.074 88 A CA -0.014 52.022 52.037 -0.001 0.000 0.774 88 A CB 0.067 19.074 19.000 0.013 0.000 1.015 88 A HN 0.257 nan 8.150 nan 0.000 0.498 89 G N -0.879 107.925 108.800 0.005 0.000 2.735 89 G HA2 0.340 4.301 3.960 0.002 0.000 0.192 89 G HA3 0.340 4.301 3.960 0.002 0.000 0.192 89 G C 0.350 175.260 174.900 0.017 0.000 1.547 89 G CA 0.227 45.332 45.100 0.008 0.000 1.080 89 G HN 0.680 nan 8.290 nan 0.000 0.569 90 Y N 0.295 120.604 120.300 0.015 0.000 2.420 90 Y HA 0.418 4.969 4.550 0.002 0.000 0.292 90 Y C 1.758 177.674 175.900 0.026 0.000 1.119 90 Y CA 0.565 58.677 58.100 0.020 0.000 1.229 90 Y CB 0.090 38.559 38.460 0.015 0.000 1.026 90 Y HN 0.359 nan 8.280 nan 0.000 0.554 91 A N 0.512 123.345 122.820 0.023 0.000 2.287 91 A HA 0.676 4.997 4.320 0.002 0.000 0.317 91 A C -1.210 176.391 177.584 0.028 0.000 1.220 91 A CA -0.471 51.582 52.037 0.026 0.000 0.835 91 A CB 0.612 19.622 19.000 0.016 0.000 1.180 91 A HN -0.058 nan 8.150 nan 0.000 0.500 92 V N 2.555 122.496 119.914 0.044 0.000 2.443 92 V HA 0.392 4.513 4.120 0.002 0.000 0.293 92 V C -0.004 176.118 176.094 0.048 0.000 1.021 92 V CA -0.503 61.829 62.300 0.053 0.000 0.848 92 V CB 1.704 33.590 31.823 0.105 0.000 0.998 92 V HN 0.856 nan 8.190 nan 0.000 0.424 93 S N 6.394 122.104 115.700 0.017 0.000 2.457 93 S HA 0.739 5.210 4.470 0.002 0.000 0.289 93 S C -0.430 174.169 174.600 -0.002 0.000 1.163 93 S CA -0.490 57.714 58.200 0.006 0.000 1.078 93 S CB 0.820 64.014 63.200 -0.010 0.000 0.987 93 S HN 0.521 nan 8.310 nan 0.000 0.482 94 L N 3.072 124.299 121.223 0.006 0.000 2.362 94 L HA 0.577 4.919 4.340 0.002 0.000 0.275 94 L C 0.072 176.921 176.870 -0.035 0.000 0.998 94 L CA -0.721 54.119 54.840 -0.001 0.000 0.820 94 L CB 1.733 43.812 42.059 0.033 0.000 1.270 94 L HN 0.500 nan 8.230 nan 0.000 0.415 95 R N 2.980 123.449 120.500 -0.052 0.000 2.229 95 R HA 0.637 4.978 4.340 0.002 0.000 0.332 95 R C -0.933 175.307 176.300 -0.100 0.000 0.989 95 R CA -0.461 55.596 56.100 -0.073 0.000 0.842 95 R CB 1.317 31.577 30.300 -0.066 0.000 1.119 95 R HN 0.528 nan 8.270 nan 0.000 0.456 96 V N 1.119 120.942 119.914 -0.152 0.000 2.960 96 V HA 0.530 4.651 4.120 0.002 0.000 0.315 96 V C -1.017 174.910 176.094 -0.278 0.000 1.087 96 V CA -0.957 61.211 62.300 -0.219 0.000 0.982 96 V CB 1.969 33.624 31.823 -0.281 0.000 1.039 96 V HN 0.828 nan 8.190 nan 0.000 0.437 97 Q N 1.921 121.572 119.800 -0.248 0.000 2.368 97 Q HA 0.423 4.764 4.340 0.002 0.000 0.263 97 Q C -1.055 174.841 176.000 -0.174 0.000 1.009 97 Q CA -0.640 55.048 55.803 -0.192 0.000 0.818 97 Q CB 0.759 29.439 28.738 -0.096 0.000 1.239 97 Q HN 0.937 nan 8.270 nan 0.000 0.464 98 H N 3.294 122.359 119.070 -0.007 0.000 2.722 98 H HA 0.303 4.860 4.556 0.001 0.000 0.328 98 H C -0.377 174.958 175.328 0.012 0.000 1.067 98 H CA 0.271 56.320 56.048 0.002 0.000 1.447 98 H CB 0.672 30.432 29.762 -0.003 0.000 1.469 98 H HN 0.440 nan 8.280 nan 0.000 0.544 99 R N 2.982 123.569 120.500 0.146 0.000 2.513 99 R HA 0.247 4.588 4.340 0.002 0.000 0.301 99 R C 1.041 177.380 176.300 0.064 0.000 0.968 99 R CA -0.598 55.555 56.100 0.088 0.000 0.872 99 R CB 1.752 32.112 30.300 0.100 0.000 1.177 99 R HN 0.492 nan 8.270 nan 0.000 0.444 100 L N 1.154 122.402 121.223 0.042 0.000 2.240 100 L HA 0.047 4.389 4.340 0.002 0.000 0.211 100 L C 0.381 177.261 176.870 0.017 0.000 1.106 100 L CA 1.146 56.005 54.840 0.031 0.000 0.793 100 L CB -0.062 42.020 42.059 0.038 0.000 0.927 100 L HN 0.538 nan 8.230 nan 0.000 0.446 101 E N -0.078 120.126 120.200 0.006 0.000 2.313 101 E HA 0.291 4.643 4.350 0.002 0.000 0.272 101 E C -0.543 176.045 176.600 -0.019 0.000 1.038 101 E CA -0.230 56.165 56.400 -0.009 0.000 0.863 101 E CB 1.408 31.097 29.700 -0.019 0.000 1.060 101 E HN -0.008 nan 8.360 nan 0.000 0.402 102 S N 0.932 116.609 115.700 -0.038 0.000 2.526 102 S HA 0.324 4.795 4.470 0.002 0.000 0.293 102 S C -0.753 173.798 174.600 -0.082 0.000 1.092 102 S CA -0.838 57.318 58.200 -0.074 0.000 0.980 102 S CB 1.872 65.032 63.200 -0.066 0.000 1.048 102 S HN 0.327 nan 8.310 nan 0.000 0.483 103 S N 2.785 118.410 115.700 -0.125 0.000 2.513 103 S HA 0.510 4.981 4.470 0.002 0.000 0.276 103 S C -0.124 174.417 174.600 -0.098 0.000 1.254 103 S CA -0.577 57.558 58.200 -0.108 0.000 1.053 103 S CB 0.115 63.234 63.200 -0.136 0.000 0.958 103 S HN 0.444 nan 8.310 nan 0.000 0.491 104 I N 0.000 120.529 120.570 -0.068 0.000 2.984 104 I HA 0.000 4.171 4.170 0.002 0.000 0.288 104 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 104 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494