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 1lt3_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.239 nan 4.420 nan 0.000 0.269 2 P C -0.267 177.038 177.300 0.008 0.000 1.217 2 P CA 0.205 63.311 63.100 0.011 0.000 0.783 2 P CB 0.608 32.321 31.700 0.021 0.000 0.898 3 Q N -0.648 119.154 119.800 0.003 0.000 2.246 3 Q HA 0.113 4.452 4.340 -0.001 0.000 0.222 3 Q C 0.416 176.415 176.000 -0.002 0.000 0.851 3 Q CA 0.298 56.102 55.803 0.001 0.000 0.945 3 Q CB 0.755 29.492 28.738 -0.001 0.000 1.122 3 Q HN 0.741 nan 8.270 nan 0.000 0.508 4 T N -3.731 110.821 114.554 -0.003 0.000 2.841 4 T HA 0.384 4.734 4.350 -0.001 0.000 0.296 4 T C 0.574 175.269 174.700 -0.009 0.000 1.166 4 T CA -0.811 61.285 62.100 -0.008 0.000 1.007 4 T CB 1.011 69.873 68.868 -0.011 0.000 1.253 4 T HN 0.053 nan 8.240 nan 0.000 0.511 5 I N 0.376 120.935 120.570 -0.018 0.000 2.353 5 I HA -0.088 4.082 4.170 -0.001 0.000 0.248 5 I C 2.156 178.257 176.117 -0.027 0.000 1.119 5 I CA 1.423 62.706 61.300 -0.027 0.000 1.417 5 I CB -0.219 37.755 38.000 -0.042 0.000 1.078 5 I HN 0.843 nan 8.210 nan 0.000 0.421 6 T N 0.279 114.818 114.554 -0.025 0.000 2.746 6 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 6 T C 1.725 176.418 174.700 -0.012 0.000 1.039 6 T CA 1.787 63.872 62.100 -0.024 0.000 1.142 6 T CB -0.235 68.618 68.868 -0.025 0.000 0.866 6 T HN 0.484 nan 8.240 nan 0.000 0.444 7 E N 0.558 120.754 120.200 -0.007 0.000 2.072 7 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 7 E C 2.199 178.805 176.600 0.011 0.000 0.985 7 E CA 0.683 57.081 56.400 -0.002 0.000 0.801 7 E CB -0.175 29.523 29.700 -0.003 0.000 0.750 7 E HN 0.433 nan 8.360 nan 0.000 0.452 8 L N 0.224 121.462 121.223 0.025 0.000 2.093 8 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 8 L C 2.584 179.531 176.870 0.129 0.000 1.085 8 L CA 1.138 56.021 54.840 0.071 0.000 0.755 8 L CB -0.296 41.801 42.059 0.064 0.000 0.904 8 L HN 0.356 nan 8.230 nan 0.000 0.435 9 c N -0.475 118.161 118.600 0.060 0.000 2.429 9 c HA -0.145 4.424 4.570 -0.001 0.000 0.277 9 c C 3.004 177.153 174.090 0.098 0.000 1.262 9 c CA 1.455 57.815 56.329 0.052 0.000 1.733 9 c CB -0.774 41.714 42.510 -0.037 0.000 2.010 9 c HN 0.648 nan 8.230 nan 0.000 0.483 10 S N 0.712 116.438 115.700 0.043 0.000 2.469 10 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 10 S C 1.425 176.022 174.600 -0.005 0.000 0.998 10 S CA 1.456 59.667 58.200 0.020 0.000 0.957 10 S CB -0.543 62.656 63.200 -0.002 0.000 0.764 10 S HN 0.916 nan 8.310 nan 0.000 0.514 11 E N -0.375 119.794 120.200 -0.052 0.000 2.476 11 E HA 0.052 4.402 4.350 -0.001 0.000 0.191 11 E C -0.621 175.720 176.600 -0.433 0.000 1.064 11 E CA 0.033 56.295 56.400 -0.229 0.000 0.866 11 E CB -0.040 29.484 29.700 -0.294 0.000 0.952 11 E HN 0.487 nan 8.360 nan 0.000 0.492 12 Y N 0.638 120.967 120.300 0.048 0.000 2.524 12 Y HA 0.454 5.003 4.550 -0.001 0.000 0.344 12 Y C 0.281 176.248 175.900 0.112 0.000 1.012 12 Y CA -1.251 56.916 58.100 0.113 0.000 1.068 12 Y CB 1.466 40.023 38.460 0.163 0.000 1.249 12 Y HN -0.209 nan 8.280 nan 0.000 0.468 13 R N 1.483 122.164 120.500 0.301 0.000 2.457 13 R HA 0.297 4.636 4.340 -0.001 0.000 0.284 13 R C -0.181 176.293 176.300 0.290 0.000 1.024 13 R CA -0.465 55.764 56.100 0.216 0.000 1.025 13 R CB 0.357 30.749 30.300 0.152 0.000 1.063 13 R HN 0.802 nan 8.270 nan 0.000 0.493 14 N N -0.702 118.126 118.700 0.214 0.000 2.829 14 N HA -0.154 4.585 4.740 -0.001 0.000 0.250 14 N C -0.618 175.046 175.510 0.256 0.000 1.090 14 N CA 1.651 54.842 53.050 0.236 0.000 0.781 14 N CB -1.418 37.233 38.487 0.273 0.000 1.124 14 N HN 0.831 nan 8.380 nan 0.000 0.559 15 T N -2.382 112.268 114.554 0.159 0.000 2.948 15 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 15 T C -0.134 174.581 174.700 0.025 0.000 1.019 15 T CA -0.620 61.496 62.100 0.025 0.000 1.013 15 T CB 3.276 72.075 68.868 -0.115 0.000 1.117 15 T HN 0.248 nan 8.240 nan 0.000 0.533 16 Q N 0.143 119.940 119.800 -0.004 0.000 2.527 16 Q HA 0.457 4.797 4.340 -0.001 0.000 0.280 16 Q C -2.031 173.953 176.000 -0.028 0.000 0.977 16 Q CA -0.892 54.902 55.803 -0.016 0.000 0.837 16 Q CB 2.173 30.912 28.738 0.003 0.000 1.454 16 Q HN 0.712 nan 8.270 nan 0.000 0.387 17 I N 2.918 123.437 120.570 -0.085 0.000 2.377 17 I HA 0.348 4.517 4.170 -0.001 0.000 0.293 17 I C -1.098 174.936 176.117 -0.139 0.000 0.987 17 I CA -0.512 60.746 61.300 -0.071 0.000 1.185 17 I CB 1.009 38.965 38.000 -0.073 0.000 1.341 17 I HN 0.652 nan 8.210 nan 0.000 0.455 18 Y N 3.273 123.511 120.300 -0.102 0.000 2.352 18 Y HA 0.271 4.821 4.550 -0.001 0.000 0.339 18 Y C 0.560 176.386 175.900 -0.124 0.000 0.992 18 Y CA -0.482 57.567 58.100 -0.085 0.000 1.100 18 Y CB 1.975 40.383 38.460 -0.086 0.000 1.192 18 Y HN 0.383 nan 8.280 nan 0.000 0.458 19 T N 5.525 120.094 114.554 0.024 0.000 2.727 19 T HA 0.251 4.600 4.350 -0.001 0.000 0.298 19 T C 1.022 175.697 174.700 -0.041 0.000 0.942 19 T CA -0.250 61.835 62.100 -0.026 0.000 0.997 19 T CB 0.382 69.231 68.868 -0.032 0.000 0.917 19 T HN 0.463 nan 8.240 nan 0.000 0.487 20 I N 2.550 123.046 120.570 -0.125 0.000 2.499 20 I HA 0.095 4.265 4.170 -0.001 0.000 0.243 20 I C 1.607 177.633 176.117 -0.152 0.000 1.085 20 I CA 0.646 61.796 61.300 -0.251 0.000 1.422 20 I CB -1.059 36.611 38.000 -0.550 0.000 1.165 20 I HN 0.836 nan 8.210 nan 0.000 0.440 21 N N 2.247 120.886 118.700 -0.103 0.000 2.725 21 N HA -0.229 4.511 4.740 -0.001 0.000 0.251 21 N C -0.657 174.841 175.510 -0.020 0.000 1.031 21 N CA 0.565 53.588 53.050 -0.045 0.000 0.720 21 N CB -0.466 38.002 38.487 -0.031 0.000 0.930 21 N HN 0.512 nan 8.380 nan 0.000 0.543 22 D N -0.396 120.001 120.400 -0.005 0.000 2.653 22 D HA 0.264 4.904 4.640 -0.001 0.000 0.258 22 D C -1.033 175.378 176.300 0.185 0.000 1.252 22 D CA -0.619 53.427 54.000 0.077 0.000 0.777 22 D CB 1.104 41.958 40.800 0.090 0.000 1.339 22 D HN 0.331 nan 8.370 nan 0.000 0.422 23 K N 0.903 121.421 120.400 0.197 0.000 2.102 23 K HA 0.534 4.853 4.320 -0.001 0.000 0.244 23 K C 0.038 176.833 176.600 0.325 0.000 1.021 23 K CA -0.706 55.709 56.287 0.212 0.000 0.913 23 K CB 0.820 33.374 32.500 0.090 0.000 1.062 23 K HN 0.380 nan 8.250 nan 0.000 0.485 24 I N 2.217 122.921 120.570 0.223 0.000 2.496 24 I HA -0.060 4.109 4.170 -0.001 0.000 0.285 24 I C 1.115 177.329 176.117 0.162 0.000 1.080 24 I CA -0.378 60.960 61.300 0.063 0.000 1.404 24 I CB 0.867 38.948 38.000 0.135 0.000 1.403 24 I HN 0.634 nan 8.210 nan 0.000 0.539 25 L N 5.845 127.092 121.223 0.040 0.000 2.127 25 L HA 0.072 4.411 4.340 -0.001 0.000 0.203 25 L C 0.955 177.921 176.870 0.161 0.000 1.080 25 L CA 1.274 56.184 54.840 0.116 0.000 0.768 25 L CB 0.055 42.150 42.059 0.060 0.000 0.924 25 L HN 0.771 nan 8.230 nan 0.000 0.444 26 S N -2.184 113.503 115.700 -0.022 0.000 2.569 26 S HA 0.477 4.947 4.470 -0.001 0.000 0.280 26 S C -1.281 173.133 174.600 -0.309 0.000 1.111 26 S CA -0.611 57.496 58.200 -0.156 0.000 0.887 26 S CB 1.491 64.623 63.200 -0.113 0.000 1.095 26 S HN 0.151 nan 8.310 nan 0.000 0.476 27 Y N 1.093 121.005 120.300 -0.647 0.000 2.361 27 Y HA 0.653 5.203 4.550 -0.001 0.000 0.337 27 Y C -1.036 174.663 175.900 -0.334 0.000 0.965 27 Y CA -0.196 57.571 58.100 -0.555 0.000 1.091 27 Y CB 2.184 40.105 38.460 -0.898 0.000 1.182 27 Y HN 0.854 nan 8.280 nan 0.000 0.450 28 T N 6.457 120.536 114.554 -0.792 0.000 2.841 28 T HA 0.303 4.652 4.350 -0.001 0.000 0.285 28 T C -1.452 172.815 174.700 -0.721 0.000 0.991 28 T CA -0.749 60.996 62.100 -0.591 0.000 0.966 28 T CB 1.291 69.969 68.868 -0.318 0.000 0.962 28 T HN 0.685 nan 8.240 nan 0.000 0.438 29 E N 1.870 121.749 120.200 -0.534 0.000 2.210 29 E HA 0.581 4.931 4.350 -0.001 0.000 0.266 29 E C -1.248 175.249 176.600 -0.171 0.000 0.883 29 E CA -0.571 55.617 56.400 -0.353 0.000 0.761 29 E CB 1.411 30.977 29.700 -0.223 0.000 1.156 29 E HN 0.549 nan 8.360 nan 0.000 0.412 30 S N 4.098 119.725 115.700 -0.121 0.000 2.538 30 S HA 0.373 4.842 4.470 -0.001 0.000 0.288 30 S C 0.126 174.698 174.600 -0.046 0.000 1.108 30 S CA -0.654 57.500 58.200 -0.076 0.000 0.971 30 S CB 1.029 64.183 63.200 -0.077 0.000 1.041 30 S HN 0.676 nan 8.310 nan 0.000 0.483 31 M N 3.304 122.885 119.600 -0.032 0.000 2.346 31 M HA 0.583 5.063 4.480 -0.001 0.000 0.280 31 M C 0.524 176.814 176.300 -0.018 0.000 1.075 31 M CA -0.540 54.748 55.300 -0.020 0.000 0.989 31 M CB 0.212 32.805 32.600 -0.012 0.000 1.447 31 M HN 0.519 nan 8.290 nan 0.000 0.511 32 A N 2.023 124.829 122.820 -0.023 0.000 2.540 32 A HA 0.503 4.823 4.320 -0.001 0.000 0.239 32 A C 0.920 178.494 177.584 -0.016 0.000 1.061 32 A CA 0.262 52.287 52.037 -0.020 0.000 0.758 32 A CB -0.420 18.565 19.000 -0.025 0.000 0.991 32 A HN 0.628 nan 8.150 nan 0.000 0.502 33 G N 1.138 109.931 108.800 -0.013 0.000 2.225 33 G HA2 0.317 4.277 3.960 -0.001 0.000 0.245 33 G HA3 0.317 4.277 3.960 -0.001 0.000 0.245 33 G C 0.586 175.480 174.900 -0.010 0.000 1.249 33 G CA 0.483 45.577 45.100 -0.010 0.000 0.919 33 G HN 1.069 nan 8.290 nan 0.000 0.486 34 K N 0.133 120.528 120.400 -0.008 0.000 3.547 34 K HA -0.161 4.159 4.320 -0.001 0.000 0.309 34 K C 0.952 177.547 176.600 -0.008 0.000 1.324 34 K CA 1.336 57.619 56.287 -0.007 0.000 0.988 34 K CB -0.566 31.929 32.500 -0.007 0.000 1.261 34 K HN 0.433 nan 8.250 nan 0.000 0.444 35 R N 1.017 121.509 120.500 -0.013 0.000 2.698 35 R HA 0.110 4.450 4.340 -0.001 0.000 0.422 35 R C -1.050 175.236 176.300 -0.023 0.000 1.073 35 R CA -0.140 55.949 56.100 -0.018 0.000 1.054 35 R CB 0.578 30.863 30.300 -0.024 0.000 1.373 35 R HN 0.200 nan 8.270 nan 0.000 0.593 36 E N 2.423 122.614 120.200 -0.015 0.000 1.865 36 E HA 0.181 4.531 4.350 -0.001 0.000 0.269 36 E C 0.645 177.235 176.600 -0.017 0.000 1.177 36 E CA 0.166 56.556 56.400 -0.017 0.000 0.932 36 E CB 0.377 30.072 29.700 -0.009 0.000 1.066 36 E HN 0.259 nan 8.360 nan 0.000 0.405 37 M N -0.997 118.583 119.600 -0.032 0.000 2.924 37 M HA 0.672 5.151 4.480 -0.001 0.000 0.271 37 M C -1.411 174.846 176.300 -0.072 0.000 1.280 37 M CA -1.193 54.088 55.300 -0.032 0.000 0.813 37 M CB 1.502 34.088 32.600 -0.023 0.000 1.658 37 M HN 0.004 nan 8.290 nan 0.000 0.467 38 V N 1.484 121.357 119.914 -0.069 0.000 2.735 38 V HA 0.686 4.805 4.120 -0.001 0.000 0.310 38 V C -0.916 175.107 176.094 -0.120 0.000 1.061 38 V CA -0.558 61.654 62.300 -0.146 0.000 0.913 38 V CB 2.326 34.111 31.823 -0.063 0.000 1.005 38 V HN 0.736 nan 8.190 nan 0.000 0.428 39 I N 5.451 125.897 120.570 -0.206 0.000 2.533 39 I HA 0.608 4.778 4.170 -0.001 0.000 0.290 39 I C -0.736 175.280 176.117 -0.169 0.000 1.056 39 I CA -0.605 60.613 61.300 -0.137 0.000 1.057 39 I CB 2.011 39.926 38.000 -0.142 0.000 1.240 39 I HN 0.584 nan 8.210 nan 0.000 0.423 40 I N 2.212 122.725 120.570 -0.095 0.000 2.689 40 I HA 0.849 5.019 4.170 -0.001 0.000 0.299 40 I C -0.386 175.596 176.117 -0.226 0.000 1.059 40 I CA -0.366 60.837 61.300 -0.162 0.000 1.055 40 I CB 2.436 40.355 38.000 -0.135 0.000 1.243 40 I HN 0.601 nan 8.210 nan 0.000 0.425 41 T N 0.555 114.899 114.554 -0.350 0.000 2.901 41 T HA 0.738 5.088 4.350 -0.001 0.000 0.293 41 T C -0.960 173.429 174.700 -0.519 0.000 1.084 41 T CA -0.553 61.362 62.100 -0.307 0.000 1.008 41 T CB 1.780 70.560 68.868 -0.147 0.000 1.170 41 T HN 0.477 nan 8.240 nan 0.000 0.509 42 F N 0.392 120.378 119.950 0.060 0.000 2.598 42 F HA 0.530 5.057 4.527 -0.001 0.000 0.327 42 F C 1.594 177.425 175.800 0.051 0.000 1.057 42 F CA -1.439 56.607 58.000 0.078 0.000 0.957 42 F CB 2.152 41.212 39.000 0.101 0.000 1.278 42 F HN 0.809 nan 8.300 nan 0.000 0.484 43 K N -1.232 119.313 120.400 0.242 0.000 2.515 43 K HA -0.055 4.264 4.320 -0.001 0.000 0.196 43 K C 1.069 177.743 176.600 0.124 0.000 1.038 43 K CA 1.471 57.843 56.287 0.141 0.000 0.967 43 K CB -0.280 32.288 32.500 0.113 0.000 0.780 43 K HN 0.570 nan 8.250 nan 0.000 0.483 44 S N -0.611 115.185 115.700 0.159 0.000 2.527 44 S HA 0.203 4.672 4.470 -0.001 0.000 0.222 44 S C 1.536 176.191 174.600 0.092 0.000 0.985 44 S CA 0.207 58.475 58.200 0.114 0.000 0.921 44 S CB 0.095 63.363 63.200 0.114 0.000 0.772 44 S HN 0.637 nan 8.310 nan 0.000 0.529 45 G N 0.953 109.812 108.800 0.098 0.000 2.253 45 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.209 45 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.209 45 G C -0.216 174.687 174.900 0.006 0.000 0.997 45 G CA -0.177 44.948 45.100 0.043 0.000 0.640 45 G HN 0.533 nan 8.290 nan 0.000 0.496 46 E N 1.273 121.500 120.200 0.045 0.000 2.413 46 E HA 0.418 4.767 4.350 -0.001 0.000 0.263 46 E C -0.382 176.107 176.600 -0.185 0.000 1.015 46 E CA 0.763 57.092 56.400 -0.119 0.000 0.916 46 E CB 0.803 30.524 29.700 0.036 0.000 0.947 46 E HN 0.216 nan 8.360 nan 0.000 0.440 47 T N 2.740 116.969 114.554 -0.542 0.000 2.921 47 T HA 0.569 4.918 4.350 -0.001 0.000 0.297 47 T C -0.887 173.402 174.700 -0.685 0.000 1.013 47 T CA -0.546 61.315 62.100 -0.399 0.000 0.990 47 T CB 0.389 69.109 68.868 -0.247 0.000 1.023 47 T HN 0.241 nan 8.240 nan 0.000 0.447 48 F N 1.583 121.522 119.950 -0.019 0.000 2.613 48 F HA 0.625 5.151 4.527 -0.001 0.000 0.314 48 F C 0.000 175.795 175.800 -0.009 0.000 1.075 48 F CA -1.053 56.946 58.000 -0.002 0.000 0.945 48 F CB 2.155 41.174 39.000 0.032 0.000 1.310 48 F HN 0.510 nan 8.300 nan 0.000 0.467 49 Q N -0.046 119.887 119.800 0.222 0.000 2.451 49 Q HA 0.846 5.185 4.340 -0.001 0.000 0.281 49 Q C -2.088 173.995 176.000 0.139 0.000 1.099 49 Q CA -1.159 54.716 55.803 0.120 0.000 0.806 49 Q CB 2.584 31.366 28.738 0.074 0.000 1.419 49 Q HN 0.406 nan 8.270 nan 0.000 0.427 50 V N 1.923 121.892 119.914 0.092 0.000 2.347 50 V HA 0.224 4.343 4.120 -0.001 0.000 0.280 50 V C -0.206 175.937 176.094 0.082 0.000 1.021 50 V CA -0.587 61.771 62.300 0.098 0.000 0.847 50 V CB 1.021 32.884 31.823 0.066 0.000 0.990 50 V HN 0.766 nan 8.190 nan 0.000 0.444 51 E N 2.588 122.860 120.200 0.120 0.000 2.418 51 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 51 E C -0.368 176.286 176.600 0.090 0.000 1.070 51 E CA -0.360 56.108 56.400 0.114 0.000 0.931 51 E CB 1.096 30.897 29.700 0.169 0.000 0.954 51 E HN 0.462 nan 8.360 nan 0.000 0.439 52 V N 4.158 124.116 119.914 0.073 0.000 2.655 52 V HA 0.027 4.146 4.120 -0.001 0.000 0.300 52 V C -2.022 174.136 176.094 0.107 0.000 1.044 52 V CA -1.191 61.140 62.300 0.052 0.000 1.095 52 V CB 0.315 32.157 31.823 0.032 0.000 0.952 52 V HN 0.597 nan 8.190 nan 0.000 0.485 53 P HA 0.296 nan 4.420 nan 0.000 0.267 53 P C 0.209 177.619 177.300 0.184 0.000 1.209 53 P CA 0.605 63.773 63.100 0.113 0.000 0.763 53 P CB 0.634 32.333 31.700 -0.000 0.000 0.816 54 G N 0.756 109.747 108.800 0.318 0.000 2.975 54 G HA2 0.281 4.241 3.960 -0.001 0.000 0.291 54 G HA3 0.281 4.241 3.960 -0.001 0.000 0.291 54 G C 0.637 175.549 174.900 0.020 0.000 1.334 54 G CA -0.410 44.737 45.100 0.079 0.000 0.843 54 G HN 0.215 nan 8.290 nan 0.000 0.548 55 S N 0.392 116.062 115.700 -0.051 0.000 2.474 55 S HA -0.111 4.358 4.470 -0.001 0.000 0.235 55 S C 2.180 176.703 174.600 -0.128 0.000 0.997 55 S CA 1.428 59.591 58.200 -0.061 0.000 0.949 55 S CB -0.068 63.100 63.200 -0.053 0.000 0.766 55 S HN 0.665 nan 8.310 nan 0.000 0.517 56 Q N 1.272 120.910 119.800 -0.271 0.000 2.515 56 Q HA -0.020 4.320 4.340 -0.001 0.000 0.212 56 Q C -0.649 175.085 176.000 -0.444 0.000 0.970 56 Q CA 0.788 56.361 55.803 -0.384 0.000 0.941 56 Q CB -0.512 27.920 28.738 -0.509 0.000 0.998 56 Q HN 0.625 nan 8.270 nan 0.000 0.518 57 H N 0.932 119.951 119.070 -0.085 0.000 2.466 57 H HA 0.470 5.025 4.556 -0.001 0.000 0.338 57 H C 0.209 175.522 175.328 -0.025 0.000 1.091 57 H CA -0.982 55.031 56.048 -0.059 0.000 1.207 57 H CB 1.540 31.274 29.762 -0.046 0.000 1.466 57 H HN 0.205 nan 8.280 nan 0.000 0.493 58 I N -0.986 119.659 120.570 0.125 0.000 3.021 58 I HA 0.202 4.371 4.170 -0.001 0.000 0.303 58 I C 0.549 176.710 176.117 0.073 0.000 1.044 58 I CA -0.411 60.936 61.300 0.079 0.000 1.266 58 I CB 0.917 38.960 38.000 0.071 0.000 1.447 58 I HN 0.553 nan 8.210 nan 0.000 0.593 59 D N 1.298 121.728 120.400 0.050 0.000 2.116 59 D HA -0.210 4.430 4.640 -0.001 0.000 0.193 59 D C 2.264 178.583 176.300 0.031 0.000 0.998 59 D CA 2.469 56.491 54.000 0.036 0.000 0.836 59 D CB 0.113 40.929 40.800 0.028 0.000 0.951 59 D HN 0.805 nan 8.370 nan 0.000 0.449 60 S N -0.383 115.340 115.700 0.038 0.000 2.440 60 S HA -0.227 4.243 4.470 -0.001 0.000 0.238 60 S C 1.756 176.375 174.600 0.032 0.000 1.010 60 S CA 0.797 59.018 58.200 0.035 0.000 0.972 60 S CB -0.352 62.875 63.200 0.045 0.000 0.774 60 S HN 0.344 nan 8.310 nan 0.000 0.501 61 Q N 0.747 120.570 119.800 0.037 0.000 2.378 61 Q HA 0.098 4.438 4.340 -0.001 0.000 0.205 61 Q C 1.983 177.951 176.000 -0.055 0.000 0.954 61 Q CA 0.665 56.475 55.803 0.012 0.000 0.901 61 Q CB -0.092 28.672 28.738 0.044 0.000 0.981 61 Q HN 0.626 nan 8.270 nan 0.000 0.483 62 K N 1.238 121.613 120.400 -0.043 0.000 2.026 62 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 62 K C 2.031 178.605 176.600 -0.044 0.000 1.048 62 K CA 1.661 57.911 56.287 -0.062 0.000 0.929 62 K CB -0.059 32.424 32.500 -0.029 0.000 0.713 62 K HN 0.166 nan 8.250 nan 0.000 0.439 63 K N 0.421 120.810 120.400 -0.020 0.000 2.211 63 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 63 K C 2.116 178.709 176.600 -0.012 0.000 1.050 63 K CA 1.314 57.594 56.287 -0.011 0.000 0.945 63 K CB -0.121 32.379 32.500 -0.001 0.000 0.732 63 K HN 0.044 nan 8.250 nan 0.000 0.451 64 A N 1.824 124.636 122.820 -0.013 0.000 1.968 64 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 64 A C 2.132 179.705 177.584 -0.017 0.000 1.169 64 A CA 0.908 52.942 52.037 -0.006 0.000 0.638 64 A CB -0.497 18.508 19.000 0.008 0.000 0.812 64 A HN 0.298 nan 8.150 nan 0.000 0.446 65 I N -0.282 120.257 120.570 -0.051 0.000 2.226 65 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 65 I C 2.382 178.484 176.117 -0.026 0.000 1.100 65 I CA 1.148 62.410 61.300 -0.063 0.000 1.374 65 I CB -0.274 37.634 38.000 -0.152 0.000 1.057 65 I HN 0.269 nan 8.210 nan 0.000 0.413 66 E N 0.577 120.763 120.200 -0.023 0.000 2.077 66 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 66 E C 2.134 178.738 176.600 0.007 0.000 0.989 66 E CA 1.020 57.417 56.400 -0.005 0.000 0.800 66 E CB -0.416 29.280 29.700 -0.006 0.000 0.746 66 E HN 0.440 nan 8.360 nan 0.000 0.452 67 R N 0.273 120.776 120.500 0.004 0.000 2.073 67 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 67 R C 2.342 178.651 176.300 0.016 0.000 1.134 67 R CA 1.761 57.867 56.100 0.009 0.000 0.952 67 R CB -0.232 30.072 30.300 0.007 0.000 0.850 67 R HN 0.066 nan 8.270 nan 0.000 0.433 68 M N 1.277 120.888 119.600 0.017 0.000 2.108 68 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 68 M C 1.686 178.013 176.300 0.046 0.000 1.066 68 M CA 1.856 57.173 55.300 0.027 0.000 1.107 68 M CB -0.076 32.541 32.600 0.028 0.000 1.356 68 M HN 0.044 nan 8.290 nan 0.000 0.406 69 K N -0.277 120.153 120.400 0.050 0.000 2.097 69 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 69 K C 1.620 178.267 176.600 0.078 0.000 1.049 69 K CA 1.511 57.848 56.287 0.083 0.000 0.933 69 K CB -0.325 32.219 32.500 0.072 0.000 0.717 69 K HN 0.384 nan 8.250 nan 0.000 0.442 70 D N 0.050 120.476 120.400 0.044 0.000 2.097 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 70 D C 1.857 178.165 176.300 0.013 0.000 0.989 70 D CA 1.344 55.358 54.000 0.023 0.000 0.827 70 D CB -0.436 40.372 40.800 0.014 0.000 0.966 70 D HN 0.117 nan 8.370 nan 0.000 0.456 71 T N 1.090 115.656 114.554 0.020 0.000 2.708 71 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 71 T C 2.220 176.934 174.700 0.023 0.000 1.037 71 T CA 0.640 62.750 62.100 0.017 0.000 1.146 71 T CB -0.326 68.554 68.868 0.020 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 L N 0.439 121.692 121.223 0.050 0.000 2.083 72 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 72 L C 2.855 179.722 176.870 -0.004 0.000 1.083 72 L CA 1.273 56.159 54.840 0.076 0.000 0.752 72 L CB -0.498 41.650 42.059 0.147 0.000 0.899 72 L HN 0.173 nan 8.230 nan 0.000 0.433 73 R N 0.757 121.195 120.500 -0.103 0.000 2.070 73 R HA -0.198 4.142 4.340 -0.001 0.000 0.233 73 R C 2.373 178.558 176.300 -0.192 0.000 1.137 73 R CA 1.764 57.628 56.100 -0.393 0.000 0.945 73 R CB -0.308 29.810 30.300 -0.303 0.000 0.845 73 R HN 0.308 nan 8.270 nan 0.000 0.430 74 I N 0.562 121.077 120.570 -0.092 0.000 2.394 74 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 74 I C 1.355 177.444 176.117 -0.047 0.000 1.136 74 I CA 1.418 62.681 61.300 -0.062 0.000 1.425 74 I CB 0.035 38.011 38.000 -0.039 0.000 1.079 74 I HN 0.277 nan 8.210 nan 0.000 0.425 75 T N -0.060 114.483 114.554 -0.018 0.000 2.821 75 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 75 T C 1.578 176.277 174.700 -0.002 0.000 1.046 75 T CA 1.615 63.717 62.100 0.004 0.000 1.139 75 T CB -0.421 68.472 68.868 0.042 0.000 0.871 75 T HN 0.497 nan 8.240 nan 0.000 0.454 76 Y N 1.867 122.109 120.300 -0.097 0.000 2.163 76 Y HA -0.001 4.549 4.550 -0.001 0.000 0.288 76 Y C 1.927 177.770 175.900 -0.096 0.000 1.136 76 Y CA 1.055 59.095 58.100 -0.099 0.000 1.147 76 Y CB -0.555 37.804 38.460 -0.168 0.000 0.987 76 Y HN 0.097 nan 8.280 nan 0.000 0.509 77 L N -0.189 120.891 121.223 -0.237 0.000 2.131 77 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 77 L C 2.317 179.049 176.870 -0.230 0.000 1.092 77 L CA 1.897 56.578 54.840 -0.264 0.000 0.759 77 L CB -0.935 41.060 42.059 -0.106 0.000 0.903 77 L HN 0.394 nan 8.230 nan 0.000 0.435 78 T N -4.316 110.141 114.554 -0.161 0.000 3.100 78 T HA 0.033 4.383 4.350 -0.001 0.000 0.253 78 T C 0.652 175.278 174.700 -0.123 0.000 1.118 78 T CA -0.040 61.991 62.100 -0.116 0.000 1.058 78 T CB -0.088 68.739 68.868 -0.069 0.000 0.953 78 T HN 0.384 nan 8.240 nan 0.000 0.515 79 E N 0.788 120.882 120.200 -0.177 0.000 2.513 79 E HA -0.136 4.213 4.350 -0.001 0.000 0.257 79 E C -0.842 175.725 176.600 -0.055 0.000 1.098 79 E CA 0.368 56.684 56.400 -0.141 0.000 0.752 79 E CB -2.237 27.383 29.700 -0.134 0.000 1.324 79 E HN 0.517 nan 8.360 nan 0.000 0.403 80 T N 0.985 115.519 114.554 -0.034 0.000 2.832 80 T HA 0.205 4.554 4.350 -0.001 0.000 0.296 80 T C 0.369 175.089 174.700 0.033 0.000 0.968 80 T CA -0.334 61.764 62.100 -0.003 0.000 1.107 80 T CB 0.896 69.762 68.868 -0.002 0.000 0.916 80 T HN 0.049 nan 8.240 nan 0.000 0.517 81 K N 3.115 123.534 120.400 0.031 0.000 2.416 81 K HA 0.251 4.570 4.320 -0.001 0.000 0.283 81 K C -0.120 176.509 176.600 0.048 0.000 1.037 81 K CA 0.060 56.376 56.287 0.048 0.000 0.995 81 K CB 0.199 32.715 32.500 0.027 0.000 0.938 81 K HN 0.507 nan 8.250 nan 0.000 0.475 82 I N 3.055 123.669 120.570 0.074 0.000 2.396 82 I HA 0.020 4.190 4.170 -0.001 0.000 0.292 82 I C 0.896 177.004 176.117 -0.015 0.000 0.999 82 I CA -0.169 61.158 61.300 0.045 0.000 1.310 82 I CB 1.596 39.658 38.000 0.103 0.000 1.404 82 I HN 0.773 nan 8.210 nan 0.000 0.496 83 D N 5.206 125.591 120.400 -0.026 0.000 2.255 83 D HA 0.070 4.710 4.640 -0.001 0.000 0.224 83 D C 0.175 176.436 176.300 -0.066 0.000 0.997 83 D CA 1.500 55.476 54.000 -0.040 0.000 0.906 83 D CB 0.505 41.288 40.800 -0.028 0.000 1.047 83 D HN 0.380 nan 8.370 nan 0.000 0.458 84 K N -0.479 119.881 120.400 -0.065 0.000 2.395 84 K HA 0.601 4.921 4.320 -0.001 0.000 0.247 84 K C -1.078 175.458 176.600 -0.106 0.000 0.973 84 K CA -0.755 55.484 56.287 -0.079 0.000 0.828 84 K CB 2.670 35.133 32.500 -0.060 0.000 1.272 84 K HN 0.017 nan 8.250 nan 0.000 0.439 85 L N 1.326 122.468 121.223 -0.135 0.000 2.385 85 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 85 L C -0.993 175.778 176.870 -0.165 0.000 0.990 85 L CA -1.013 53.702 54.840 -0.209 0.000 0.821 85 L CB 1.985 43.783 42.059 -0.434 0.000 1.279 85 L HN 0.707 nan 8.230 nan 0.000 0.412 86 c N 5.460 123.944 118.600 -0.193 0.000 2.255 86 c HA 0.783 5.353 4.570 -0.001 0.000 0.326 86 c C 0.032 173.943 174.090 -0.298 0.000 1.258 86 c CA -0.423 55.783 56.329 -0.205 0.000 1.676 86 c CB 0.062 42.434 42.510 -0.229 0.000 2.314 86 c HN 0.599 nan 8.230 nan 0.000 0.509 87 V N 4.398 124.189 119.914 -0.205 0.000 2.914 87 V HA 0.702 4.821 4.120 -0.001 0.000 0.314 87 V C -0.833 175.201 176.094 -0.100 0.000 1.084 87 V CA -0.863 61.342 62.300 -0.158 0.000 0.963 87 V CB 1.715 33.564 31.823 0.042 0.000 1.025 87 V HN 0.904 nan 8.190 nan 0.000 0.432 88 W N 3.764 125.113 121.300 0.083 0.000 2.335 88 W HA 0.340 4.999 4.660 -0.001 0.000 0.306 88 W C 0.567 177.158 176.519 0.120 0.000 1.216 88 W CA -0.176 57.218 57.345 0.081 0.000 1.237 88 W CB 1.273 30.762 29.460 0.048 0.000 1.243 88 W HN 1.006 nan 8.180 nan 0.000 0.493 89 N N 1.427 120.315 118.700 0.313 0.000 2.314 89 N HA -0.146 4.594 4.740 -0.001 0.000 0.200 89 N C 0.320 175.943 175.510 0.188 0.000 1.135 89 N CA 0.083 53.282 53.050 0.248 0.000 0.835 89 N CB -0.529 38.090 38.487 0.219 0.000 0.989 89 N HN 0.268 nan 8.380 nan 0.000 0.478 90 N N 0.323 119.137 118.700 0.190 0.000 2.295 90 N HA 0.047 4.786 4.740 -0.001 0.000 0.221 90 N C -0.640 174.922 175.510 0.086 0.000 1.129 90 N CA -0.021 53.098 53.050 0.116 0.000 0.836 90 N CB 0.300 38.842 38.487 0.091 0.000 1.040 90 N HN -0.032 nan 8.380 nan 0.000 0.494 91 K N -0.100 120.369 120.400 0.115 0.000 2.464 91 K HA 0.412 4.732 4.320 -0.001 0.000 0.253 91 K C -1.068 175.583 176.600 0.084 0.000 0.933 91 K CA -0.353 55.985 56.287 0.085 0.000 0.801 91 K CB 2.076 34.639 32.500 0.105 0.000 1.271 91 K HN -0.069 nan 8.250 nan 0.000 0.430 92 T N 3.377 117.959 114.554 0.047 0.000 2.847 92 T HA 0.423 4.773 4.350 -0.001 0.000 0.291 92 T C -2.311 172.394 174.700 0.008 0.000 0.998 92 T CA -1.270 60.844 62.100 0.024 0.000 0.967 92 T CB 1.463 70.338 68.868 0.011 0.000 0.954 92 T HN 0.231 nan 8.240 nan 0.000 0.441 93 P HA 0.216 nan 4.420 nan 0.000 0.272 93 P C 0.052 177.391 177.300 0.065 0.000 1.240 93 P CA -0.633 62.452 63.100 -0.026 0.000 0.791 93 P CB 0.444 32.102 31.700 -0.070 0.000 0.978 94 N N -0.311 118.443 118.700 0.090 0.000 2.412 94 N HA 0.070 4.809 4.740 -0.001 0.000 0.254 94 N C -0.075 175.656 175.510 0.368 0.000 1.232 94 N CA 0.212 53.430 53.050 0.280 0.000 0.880 94 N CB 0.199 38.943 38.487 0.428 0.000 1.076 94 N HN 0.271 nan 8.380 nan 0.000 0.458 95 S N 2.372 118.282 115.700 0.350 0.000 2.475 95 S HA 0.291 4.761 4.470 -0.001 0.000 0.281 95 S C 0.087 174.887 174.600 0.333 0.000 1.198 95 S CA -0.779 57.642 58.200 0.368 0.000 1.063 95 S CB 0.207 63.665 63.200 0.430 0.000 0.972 95 S HN 0.302 nan 8.310 nan 0.000 0.486 96 I N 4.670 125.365 120.570 0.208 0.000 2.533 96 I HA 0.134 4.303 4.170 -0.001 0.000 0.284 96 I C 1.137 177.244 176.117 -0.016 0.000 1.109 96 I CA -0.144 61.168 61.300 0.020 0.000 1.412 96 I CB 0.981 38.985 38.000 0.007 0.000 1.396 96 I HN 0.828 nan 8.210 nan 0.000 0.543 97 A N 5.420 128.031 122.820 -0.349 0.000 2.013 97 A HA 0.719 5.038 4.320 -0.001 0.000 0.204 97 A C 0.802 178.196 177.584 -0.317 0.000 1.262 97 A CA 0.722 52.388 52.037 -0.619 0.000 0.800 97 A CB 0.308 18.431 19.000 -1.462 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.146 121.520 122.820 -0.257 0.000 2.610 98 A HA 0.720 5.039 4.320 -0.001 0.000 0.291 98 A C -1.297 176.210 177.584 -0.128 0.000 1.086 98 A CA -0.238 51.705 52.037 -0.156 0.000 0.677 98 A CB 0.705 19.616 19.000 -0.148 0.000 1.278 98 A HN 0.683 nan 8.150 nan 0.000 0.414 99 I N 0.366 120.888 120.570 -0.081 0.000 2.894 99 I HA 0.734 4.904 4.170 -0.001 0.000 0.302 99 I C -0.603 175.488 176.117 -0.043 0.000 1.188 99 I CA -0.274 60.988 61.300 -0.064 0.000 1.014 99 I CB 2.349 40.330 38.000 -0.032 0.000 1.242 99 I HN 1.103 nan 8.210 nan 0.000 0.430 100 S N 6.701 122.378 115.700 -0.038 0.000 2.546 100 S HA 0.805 5.274 4.470 -0.001 0.000 0.274 100 S C -1.146 173.443 174.600 -0.018 0.000 1.121 100 S CA -0.817 57.367 58.200 -0.027 0.000 0.887 100 S CB 2.072 65.253 63.200 -0.031 0.000 1.094 100 S HN 0.619 nan 8.310 nan 0.000 0.474 101 M N 2.256 121.850 119.600 -0.010 0.000 2.484 101 M HA 0.568 5.047 4.480 -0.001 0.000 0.289 101 M C -1.285 175.011 176.300 -0.006 0.000 1.206 101 M CA -0.636 54.662 55.300 -0.004 0.000 0.892 101 M CB 2.880 35.482 32.600 0.004 0.000 1.712 101 M HN 0.898 nan 8.290 nan 0.000 0.462 102 K N 0.767 121.163 120.400 -0.006 0.000 2.464 102 K HA 0.623 4.943 4.320 -0.001 0.000 0.253 102 K C -1.535 175.062 176.600 -0.004 0.000 0.933 102 K CA -0.933 55.350 56.287 -0.006 0.000 0.801 102 K CB 2.187 34.682 32.500 -0.009 0.000 1.271 102 K HN 0.504 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667