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 1eef_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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.240 nan 4.420 nan 0.000 0.269 2 P C -0.275 177.032 177.300 0.012 0.000 1.217 2 P CA 0.190 63.300 63.100 0.017 0.000 0.783 2 P CB 0.659 32.377 31.700 0.030 0.000 0.898 3 Q N -0.563 119.241 119.800 0.006 0.000 2.246 3 Q HA 0.114 4.454 4.340 -0.000 0.000 0.222 3 Q C 0.456 176.455 176.000 -0.001 0.000 0.851 3 Q CA 0.339 56.144 55.803 0.003 0.000 0.945 3 Q CB 0.721 29.459 28.738 0.001 0.000 1.122 3 Q HN 0.709 nan 8.270 nan 0.000 0.508 4 T N -3.567 110.986 114.554 -0.002 0.000 2.883 4 T HA 0.394 4.743 4.350 -0.000 0.000 0.296 4 T C 0.644 175.337 174.700 -0.011 0.000 1.117 4 T CA -0.803 61.291 62.100 -0.009 0.000 1.006 4 T CB 1.264 70.124 68.868 -0.012 0.000 1.191 4 T HN 0.048 nan 8.240 nan 0.000 0.508 5 I N 0.614 121.171 120.570 -0.022 0.000 2.286 5 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 5 I C 2.234 178.330 176.117 -0.034 0.000 1.115 5 I CA 1.660 62.940 61.300 -0.035 0.000 1.392 5 I CB -0.222 37.748 38.000 -0.051 0.000 1.065 5 I HN 0.863 nan 8.210 nan 0.000 0.418 6 T N 0.187 114.722 114.554 -0.031 0.000 2.708 6 T HA -0.222 4.127 4.350 -0.000 0.000 0.266 6 T C 1.745 176.437 174.700 -0.013 0.000 1.037 6 T CA 1.589 63.671 62.100 -0.029 0.000 1.146 6 T CB -0.232 68.618 68.868 -0.030 0.000 0.865 6 T HN 0.437 nan 8.240 nan 0.000 0.435 7 E N 0.426 120.622 120.200 -0.006 0.000 2.038 7 E HA -0.120 4.229 4.350 -0.000 0.000 0.195 7 E C 2.209 178.823 176.600 0.024 0.000 1.000 7 E CA 0.986 57.389 56.400 0.004 0.000 0.803 7 E CB -0.226 29.476 29.700 0.003 0.000 0.750 7 E HN 0.371 nan 8.360 nan 0.000 0.448 8 L N 0.268 121.510 121.223 0.033 0.000 2.017 8 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 8 L C 2.640 179.592 176.870 0.137 0.000 1.073 8 L CA 1.369 56.259 54.840 0.083 0.000 0.745 8 L CB -0.315 41.781 42.059 0.062 0.000 0.894 8 L HN 0.306 nan 8.230 nan 0.000 0.432 9 c N -0.515 118.112 118.600 0.044 0.000 2.413 9 c HA -0.162 4.408 4.570 -0.000 0.000 0.277 9 c C 3.031 177.175 174.090 0.090 0.000 1.265 9 c CA 1.496 57.833 56.329 0.015 0.000 1.752 9 c CB -0.881 41.588 42.510 -0.068 0.000 1.998 9 c HN 0.662 nan 8.230 nan 0.000 0.489 10 S N 0.087 115.824 115.700 0.061 0.000 2.447 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 10 S C 1.499 176.129 174.600 0.049 0.000 1.006 10 S CA 1.031 59.258 58.200 0.046 0.000 0.957 10 S CB -0.358 62.851 63.200 0.015 0.000 0.773 10 S HN 0.728 nan 8.310 nan 0.000 0.507 11 E N -0.472 119.762 120.200 0.056 0.000 2.347 11 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 11 E C -0.461 176.002 176.600 -0.230 0.000 1.008 11 E CA 0.606 56.944 56.400 -0.103 0.000 0.852 11 E CB 0.089 29.670 29.700 -0.198 0.000 0.783 11 E HN 0.524 nan 8.360 nan 0.000 0.505 12 Y N 0.064 120.380 120.300 0.027 0.000 2.496 12 Y HA 0.372 4.921 4.550 -0.001 0.000 0.331 12 Y C 0.698 176.641 175.900 0.072 0.000 1.140 12 Y CA -0.948 57.197 58.100 0.073 0.000 1.166 12 Y CB 0.911 39.432 38.460 0.102 0.000 1.249 12 Y HN -0.301 nan 8.280 nan 0.000 0.479 13 R N 1.124 121.783 120.500 0.265 0.000 2.532 13 R HA 0.220 4.560 4.340 -0.000 0.000 0.272 13 R C -0.133 176.321 176.300 0.257 0.000 1.032 13 R CA -0.403 55.812 56.100 0.192 0.000 1.089 13 R CB 0.481 30.868 30.300 0.145 0.000 1.098 13 R HN 0.856 nan 8.270 nan 0.000 0.526 14 N N -0.256 118.560 118.700 0.193 0.000 2.741 14 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 14 N C -0.637 175.008 175.510 0.224 0.000 1.112 14 N CA 1.722 54.903 53.050 0.218 0.000 0.750 14 N CB -1.395 37.251 38.487 0.265 0.000 1.119 14 N HN 0.802 nan 8.380 nan 0.000 0.561 15 T N -2.223 112.399 114.554 0.114 0.000 2.924 15 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 15 T C -0.142 174.551 174.700 -0.012 0.000 1.045 15 T CA -0.752 61.326 62.100 -0.037 0.000 1.015 15 T CB 3.154 71.890 68.868 -0.220 0.000 1.103 15 T HN 0.326 nan 8.240 nan 0.000 0.496 16 Q N 0.582 120.362 119.800 -0.033 0.000 2.575 16 Q HA 0.560 4.900 4.340 -0.000 0.000 0.290 16 Q C -1.781 174.190 176.000 -0.048 0.000 0.963 16 Q CA -1.229 54.550 55.803 -0.041 0.000 0.783 16 Q CB 1.362 30.073 28.738 -0.044 0.000 1.467 16 Q HN 0.542 nan 8.270 nan 0.000 0.402 17 I N 1.696 122.206 120.570 -0.100 0.000 2.385 17 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 17 I C -0.976 175.049 176.117 -0.154 0.000 0.988 17 I CA -0.606 60.641 61.300 -0.088 0.000 1.265 17 I CB 0.747 38.693 38.000 -0.091 0.000 1.388 17 I HN 0.646 nan 8.210 nan 0.000 0.480 18 Y N 3.150 123.382 120.300 -0.112 0.000 2.331 18 Y HA 0.259 4.808 4.550 -0.001 0.000 0.334 18 Y C 0.552 176.371 175.900 -0.135 0.000 0.960 18 Y CA -0.508 57.536 58.100 -0.093 0.000 1.130 18 Y CB 1.884 40.291 38.460 -0.088 0.000 1.164 18 Y HN 0.401 nan 8.280 nan 0.000 0.458 19 T N 5.759 120.318 114.554 0.008 0.000 2.723 19 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 19 T C 1.225 175.889 174.700 -0.060 0.000 0.925 19 T CA -0.119 61.958 62.100 -0.039 0.000 1.030 19 T CB 0.227 69.069 68.868 -0.043 0.000 0.905 19 T HN 0.471 nan 8.240 nan 0.000 0.502 20 I N 2.757 123.238 120.570 -0.147 0.000 2.385 20 I HA 0.035 4.205 4.170 -0.000 0.000 0.244 20 I C 1.668 177.675 176.117 -0.183 0.000 1.089 20 I CA 0.725 61.853 61.300 -0.286 0.000 1.410 20 I CB -1.072 36.598 38.000 -0.551 0.000 1.117 20 I HN 0.824 nan 8.210 nan 0.000 0.429 21 N N 2.281 120.908 118.700 -0.122 0.000 2.714 21 N HA -0.220 4.520 4.740 -0.000 0.000 0.252 21 N C -0.690 174.799 175.510 -0.035 0.000 1.014 21 N CA 0.525 53.539 53.050 -0.059 0.000 0.735 21 N CB -0.452 38.011 38.487 -0.039 0.000 0.924 21 N HN 0.467 nan 8.380 nan 0.000 0.540 22 D N -0.254 120.128 120.400 -0.030 0.000 2.653 22 D HA 0.227 4.867 4.640 -0.000 0.000 0.258 22 D C -1.110 175.298 176.300 0.180 0.000 1.252 22 D CA -0.550 53.489 54.000 0.065 0.000 0.777 22 D CB 1.113 41.965 40.800 0.087 0.000 1.339 22 D HN 0.338 nan 8.370 nan 0.000 0.422 23 K N 1.032 121.561 120.400 0.215 0.000 2.126 23 K HA 0.529 4.849 4.320 -0.000 0.000 0.257 23 K C 0.178 177.009 176.600 0.385 0.000 1.007 23 K CA -0.676 55.754 56.287 0.237 0.000 0.928 23 K CB 0.968 33.531 32.500 0.104 0.000 1.013 23 K HN 0.376 nan 8.250 nan 0.000 0.473 24 I N 2.662 123.402 120.570 0.282 0.000 2.648 24 I HA -0.125 4.044 4.170 -0.000 0.000 0.284 24 I C 1.272 177.440 176.117 0.084 0.000 1.153 24 I CA -0.290 61.005 61.300 -0.008 0.000 1.426 24 I CB 0.624 38.674 38.000 0.083 0.000 1.381 24 I HN 0.671 nan 8.210 nan 0.000 0.571 25 L N 6.088 127.266 121.223 -0.076 0.000 2.102 25 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 25 L C 0.927 177.864 176.870 0.111 0.000 1.076 25 L CA 1.386 56.261 54.840 0.058 0.000 0.761 25 L CB -0.093 41.981 42.059 0.024 0.000 0.921 25 L HN 0.764 nan 8.230 nan 0.000 0.444 26 S N -2.083 113.588 115.700 -0.049 0.000 2.569 26 S HA 0.485 4.954 4.470 -0.000 0.000 0.280 26 S C -1.240 173.193 174.600 -0.278 0.000 1.111 26 S CA -0.609 57.509 58.200 -0.137 0.000 0.887 26 S CB 1.426 64.563 63.200 -0.106 0.000 1.095 26 S HN 0.200 nan 8.310 nan 0.000 0.476 27 Y N 1.086 121.009 120.300 -0.629 0.000 2.361 27 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 27 Y C -1.033 174.662 175.900 -0.342 0.000 0.965 27 Y CA -0.184 57.586 58.100 -0.551 0.000 1.091 27 Y CB 2.143 40.071 38.460 -0.888 0.000 1.182 27 Y HN 0.862 nan 8.280 nan 0.000 0.450 28 T N 6.403 120.503 114.554 -0.756 0.000 2.848 28 T HA 0.324 4.673 4.350 -0.000 0.000 0.285 28 T C -1.514 172.746 174.700 -0.734 0.000 0.995 28 T CA -0.805 60.954 62.100 -0.569 0.000 0.970 28 T CB 1.445 70.126 68.868 -0.311 0.000 0.976 28 T HN 0.687 nan 8.240 nan 0.000 0.441 29 E N 1.783 121.689 120.200 -0.490 0.000 2.256 29 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 29 E C -1.351 175.161 176.600 -0.147 0.000 0.877 29 E CA -0.577 55.632 56.400 -0.319 0.000 0.757 29 E CB 1.550 31.143 29.700 -0.179 0.000 1.183 29 E HN 0.536 nan 8.360 nan 0.000 0.418 30 S N 4.170 119.803 115.700 -0.110 0.000 2.500 30 S HA 0.398 4.868 4.470 -0.000 0.000 0.301 30 S C 0.199 174.774 174.600 -0.041 0.000 1.092 30 S CA -0.670 57.489 58.200 -0.068 0.000 1.030 30 S CB 0.978 64.137 63.200 -0.069 0.000 1.031 30 S HN 0.679 nan 8.310 nan 0.000 0.483 31 M N 3.527 123.110 119.600 -0.027 0.000 2.405 31 M HA 0.592 5.071 4.480 -0.000 0.000 0.292 31 M C 0.395 176.686 176.300 -0.016 0.000 1.111 31 M CA -0.571 54.719 55.300 -0.017 0.000 0.979 31 M CB 0.275 32.870 32.600 -0.008 0.000 1.426 31 M HN 0.496 nan 8.290 nan 0.000 0.509 32 A N 1.849 124.656 122.820 -0.021 0.000 2.511 32 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 32 A C 0.902 178.477 177.584 -0.016 0.000 1.069 32 A CA 0.156 52.182 52.037 -0.018 0.000 0.763 32 A CB -0.363 18.624 19.000 -0.022 0.000 1.001 32 A HN 0.639 nan 8.150 nan 0.000 0.498 33 G N 1.487 110.280 108.800 -0.012 0.000 2.224 33 G HA2 0.330 4.290 3.960 -0.000 0.000 0.239 33 G HA3 0.330 4.290 3.960 -0.000 0.000 0.239 33 G C 0.598 175.492 174.900 -0.010 0.000 1.240 33 G CA 0.305 45.400 45.100 -0.010 0.000 0.896 33 G HN 0.968 nan 8.290 nan 0.000 0.496 34 K N 0.379 120.774 120.400 -0.008 0.000 3.547 34 K HA -0.152 4.167 4.320 -0.000 0.000 0.309 34 K C 0.869 177.463 176.600 -0.010 0.000 1.324 34 K CA 1.343 57.625 56.287 -0.008 0.000 0.988 34 K CB -0.867 31.628 32.500 -0.008 0.000 1.261 34 K HN 0.621 nan 8.250 nan 0.000 0.444 35 R N 0.893 121.384 120.500 -0.014 0.000 2.734 35 R HA 0.130 4.469 4.340 -0.000 0.000 0.395 35 R C -0.744 175.541 176.300 -0.025 0.000 1.096 35 R CA -0.234 55.854 56.100 -0.020 0.000 1.071 35 R CB 0.503 30.788 30.300 -0.026 0.000 1.348 35 R HN 0.143 nan 8.270 nan 0.000 0.600 36 E N 2.416 122.605 120.200 -0.018 0.000 1.865 36 E HA 0.181 4.531 4.350 -0.000 0.000 0.269 36 E C 0.608 177.194 176.600 -0.023 0.000 1.177 36 E CA 0.174 56.561 56.400 -0.021 0.000 0.932 36 E CB 0.356 30.048 29.700 -0.013 0.000 1.066 36 E HN 0.282 nan 8.360 nan 0.000 0.405 37 M N -1.153 118.424 119.600 -0.039 0.000 2.924 37 M HA 0.686 5.166 4.480 -0.000 0.000 0.271 37 M C -1.378 174.869 176.300 -0.088 0.000 1.280 37 M CA -1.201 54.074 55.300 -0.043 0.000 0.813 37 M CB 1.511 34.092 32.600 -0.033 0.000 1.658 37 M HN -0.035 nan 8.290 nan 0.000 0.467 38 V N 1.386 121.243 119.914 -0.095 0.000 2.709 38 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 38 V C -1.002 174.999 176.094 -0.156 0.000 1.062 38 V CA -0.513 61.670 62.300 -0.193 0.000 0.901 38 V CB 2.257 33.988 31.823 -0.153 0.000 1.003 38 V HN 0.724 nan 8.190 nan 0.000 0.425 39 I N 5.575 126.002 120.570 -0.238 0.000 2.465 39 I HA 0.611 4.781 4.170 -0.000 0.000 0.291 39 I C -0.544 175.457 176.117 -0.194 0.000 1.014 39 I CA -0.592 60.613 61.300 -0.158 0.000 1.093 39 I CB 1.884 39.794 38.000 -0.150 0.000 1.267 39 I HN 0.593 nan 8.210 nan 0.000 0.431 40 I N 2.338 122.848 120.570 -0.099 0.000 2.740 40 I HA 0.838 5.008 4.170 -0.000 0.000 0.303 40 I C -0.404 175.602 176.117 -0.185 0.000 1.044 40 I CA -0.373 60.836 61.300 -0.150 0.000 1.064 40 I CB 2.414 40.349 38.000 -0.108 0.000 1.249 40 I HN 0.589 nan 8.210 nan 0.000 0.433 41 T N 0.360 114.720 114.554 -0.325 0.000 2.901 41 T HA 0.732 5.082 4.350 -0.000 0.000 0.293 41 T C -1.039 173.348 174.700 -0.521 0.000 1.084 41 T CA -0.566 61.369 62.100 -0.275 0.000 1.008 41 T CB 1.853 70.635 68.868 -0.143 0.000 1.170 41 T HN 0.464 nan 8.240 nan 0.000 0.509 42 F N 0.404 120.398 119.950 0.074 0.000 2.577 42 F HA 0.591 5.117 4.527 -0.001 0.000 0.318 42 F C 1.553 177.387 175.800 0.057 0.000 1.065 42 F CA -1.440 56.614 58.000 0.090 0.000 0.929 42 F CB 2.353 41.427 39.000 0.123 0.000 1.237 42 F HN 0.743 nan 8.300 nan 0.000 0.468 43 K N 0.477 121.023 120.400 0.243 0.000 2.293 43 K HA -0.198 4.121 4.320 -0.000 0.000 0.204 43 K C 1.814 178.493 176.600 0.130 0.000 1.045 43 K CA 1.861 58.236 56.287 0.146 0.000 0.933 43 K CB -0.045 32.531 32.500 0.127 0.000 0.736 43 K HN 0.745 nan 8.250 nan 0.000 0.463 44 S N -1.201 114.604 115.700 0.174 0.000 2.442 44 S HA -0.043 4.427 4.470 -0.000 0.000 0.236 44 S C 1.533 176.192 174.600 0.098 0.000 1.007 44 S CA 1.154 59.432 58.200 0.129 0.000 0.965 44 S CB -0.220 63.067 63.200 0.145 0.000 0.773 44 S HN 0.589 nan 8.310 nan 0.000 0.504 45 G N 0.133 108.992 108.800 0.098 0.000 2.218 45 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 45 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 45 G C -0.190 174.707 174.900 -0.004 0.000 0.994 45 G CA -0.017 45.106 45.100 0.038 0.000 0.637 45 G HN 0.492 nan 8.290 nan 0.000 0.505 46 E N 1.378 121.595 120.200 0.029 0.000 2.392 46 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 46 E C -0.073 176.374 176.600 -0.255 0.000 1.024 46 E CA 0.603 56.911 56.400 -0.154 0.000 0.903 46 E CB 1.052 30.725 29.700 -0.045 0.000 0.963 46 E HN 0.246 nan 8.360 nan 0.000 0.432 47 T N 2.898 117.092 114.554 -0.600 0.000 2.876 47 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 47 T C -0.758 173.434 174.700 -0.846 0.000 1.014 47 T CA -0.490 61.328 62.100 -0.471 0.000 0.986 47 T CB 0.503 69.210 68.868 -0.269 0.000 1.021 47 T HN 0.195 nan 8.240 nan 0.000 0.458 48 F N 1.193 121.129 119.950 -0.023 0.000 2.626 48 F HA 0.579 5.107 4.527 0.001 0.000 0.311 48 F C -0.129 175.661 175.800 -0.016 0.000 1.088 48 F CA -1.038 56.956 58.000 -0.010 0.000 0.949 48 F CB 2.136 41.153 39.000 0.029 0.000 1.322 48 F HN 0.530 nan 8.300 nan 0.000 0.461 49 Q N -0.064 119.862 119.800 0.209 0.000 2.484 49 Q HA 0.853 5.193 4.340 -0.000 0.000 0.285 49 Q C -2.152 173.927 176.000 0.133 0.000 1.097 49 Q CA -1.144 54.726 55.803 0.111 0.000 0.802 49 Q CB 2.652 31.428 28.738 0.065 0.000 1.444 49 Q HN 0.414 nan 8.270 nan 0.000 0.429 50 V N 1.980 121.945 119.914 0.084 0.000 2.328 50 V HA 0.216 4.336 4.120 -0.000 0.000 0.278 50 V C -0.247 175.893 176.094 0.076 0.000 1.021 50 V CA -0.540 61.817 62.300 0.095 0.000 0.838 50 V CB 1.016 32.876 31.823 0.061 0.000 0.999 50 V HN 0.764 nan 8.190 nan 0.000 0.447 51 E N 2.582 122.851 120.200 0.116 0.000 2.436 51 E HA 0.137 4.487 4.350 -0.000 0.000 0.262 51 E C -0.282 176.365 176.600 0.078 0.000 1.063 51 E CA -0.291 56.171 56.400 0.102 0.000 0.944 51 E CB 0.928 30.714 29.700 0.144 0.000 0.950 51 E HN 0.465 nan 8.360 nan 0.000 0.444 52 V N 4.184 124.135 119.914 0.062 0.000 2.673 52 V HA 0.012 4.132 4.120 -0.000 0.000 0.303 52 V C -1.997 174.151 176.094 0.090 0.000 1.046 52 V CA -1.121 61.203 62.300 0.041 0.000 1.126 52 V CB 0.246 32.085 31.823 0.026 0.000 0.934 52 V HN 0.611 nan 8.190 nan 0.000 0.487 53 P HA 0.310 nan 4.420 nan 0.000 0.265 53 P C 0.208 177.613 177.300 0.175 0.000 1.193 53 P CA 0.630 63.746 63.100 0.026 0.000 0.765 53 P CB 0.598 32.263 31.700 -0.057 0.000 0.823 54 G N 0.356 109.392 108.800 0.394 0.000 2.749 54 G HA2 0.350 4.310 3.960 -0.000 0.000 0.300 54 G HA3 0.350 4.310 3.960 -0.000 0.000 0.300 54 G C 0.795 175.732 174.900 0.062 0.000 1.352 54 G CA -0.114 45.066 45.100 0.133 0.000 0.789 54 G HN 0.327 nan 8.290 nan 0.000 0.509 55 S N -0.377 115.310 115.700 -0.022 0.000 2.440 55 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 55 S C 1.907 176.446 174.600 -0.103 0.000 1.010 55 S CA 1.990 60.165 58.200 -0.042 0.000 0.972 55 S CB -0.226 62.949 63.200 -0.043 0.000 0.774 55 S HN 0.726 nan 8.310 nan 0.000 0.501 56 Q N 1.207 120.868 119.800 -0.232 0.000 2.436 56 Q HA -0.007 4.332 4.340 -0.000 0.000 0.209 56 Q C -0.305 175.481 176.000 -0.356 0.000 0.965 56 Q CA 0.825 56.424 55.803 -0.340 0.000 0.910 56 Q CB -0.730 27.714 28.738 -0.491 0.000 0.980 56 Q HN 0.782 nan 8.270 nan 0.000 0.491 57 H N 1.102 120.125 119.070 -0.077 0.000 2.472 57 H HA 0.495 5.051 4.556 -0.000 0.000 0.335 57 H C 0.348 175.665 175.328 -0.018 0.000 1.136 57 H CA -0.785 55.232 56.048 -0.052 0.000 1.264 57 H CB 1.353 31.090 29.762 -0.041 0.000 1.486 57 H HN 0.228 nan 8.280 nan 0.000 0.517 58 I N -1.333 119.319 120.570 0.136 0.000 2.918 58 I HA 0.241 4.410 4.170 -0.000 0.000 0.316 58 I C 0.390 176.553 176.117 0.076 0.000 1.001 58 I CA -0.813 60.537 61.300 0.084 0.000 1.142 58 I CB 1.203 39.247 38.000 0.073 0.000 1.356 58 I HN 0.487 nan 8.210 nan 0.000 0.524 59 D N 1.529 121.960 120.400 0.052 0.000 2.123 59 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 59 D C 2.276 178.597 176.300 0.035 0.000 0.992 59 D CA 2.108 56.131 54.000 0.038 0.000 0.833 59 D CB -0.113 40.704 40.800 0.029 0.000 0.954 59 D HN 0.787 nan 8.370 nan 0.000 0.455 60 S N 0.246 115.972 115.700 0.044 0.000 2.469 60 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 60 S C 1.744 176.371 174.600 0.044 0.000 0.998 60 S CA 0.725 58.951 58.200 0.043 0.000 0.957 60 S CB -0.271 62.960 63.200 0.052 0.000 0.764 60 S HN 0.300 nan 8.310 nan 0.000 0.514 61 Q N 0.381 120.211 119.800 0.051 0.000 2.389 61 Q HA 0.106 4.445 4.340 -0.000 0.000 0.204 61 Q C 1.724 177.707 176.000 -0.027 0.000 0.944 61 Q CA 0.315 56.140 55.803 0.036 0.000 0.908 61 Q CB 0.049 28.833 28.738 0.077 0.000 1.002 61 Q HN 0.414 nan 8.270 nan 0.000 0.493 62 K N 1.232 121.618 120.400 -0.024 0.000 2.001 62 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 62 K C 1.827 178.406 176.600 -0.035 0.000 1.050 62 K CA 1.209 57.469 56.287 -0.045 0.000 0.934 62 K CB -0.275 32.214 32.500 -0.019 0.000 0.718 62 K HN 0.086 nan 8.250 nan 0.000 0.443 63 K N 0.522 120.915 120.400 -0.012 0.000 2.148 63 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 63 K C 2.076 178.674 176.600 -0.004 0.000 1.050 63 K CA 0.955 57.238 56.287 -0.005 0.000 0.942 63 K CB -0.008 32.495 32.500 0.004 0.000 0.724 63 K HN 0.127 nan 8.250 nan 0.000 0.446 64 A N 1.376 124.196 122.820 -0.001 0.000 1.902 64 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 64 A C 2.065 179.648 177.584 -0.002 0.000 1.181 64 A CA 1.214 53.255 52.037 0.008 0.000 0.623 64 A CB -0.466 18.549 19.000 0.025 0.000 0.818 64 A HN 0.255 nan 8.150 nan 0.000 0.443 65 I N -0.302 120.246 120.570 -0.035 0.000 2.226 65 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 65 I C 2.389 178.493 176.117 -0.023 0.000 1.100 65 I CA 1.299 62.567 61.300 -0.053 0.000 1.374 65 I CB -0.337 37.571 38.000 -0.153 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.530 120.717 120.200 -0.021 0.000 2.106 66 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 66 E C 2.137 178.744 176.600 0.013 0.000 0.984 66 E CA 0.880 57.279 56.400 -0.002 0.000 0.806 66 E CB -0.393 29.305 29.700 -0.004 0.000 0.750 66 E HN 0.447 nan 8.360 nan 0.000 0.458 67 R N 0.268 120.774 120.500 0.011 0.000 2.073 67 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 67 R C 2.316 178.632 176.300 0.026 0.000 1.134 67 R CA 1.591 57.702 56.100 0.018 0.000 0.952 67 R CB -0.202 30.107 30.300 0.015 0.000 0.850 67 R HN 0.061 nan 8.270 nan 0.000 0.433 68 M N 1.377 120.993 119.600 0.027 0.000 2.108 68 M HA -0.160 4.319 4.480 -0.000 0.000 0.261 68 M C 1.652 177.987 176.300 0.058 0.000 1.066 68 M CA 1.853 57.176 55.300 0.038 0.000 1.107 68 M CB -0.058 32.565 32.600 0.039 0.000 1.356 68 M HN 0.033 nan 8.290 nan 0.000 0.406 69 K N -0.289 120.147 120.400 0.059 0.000 2.097 69 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 69 K C 1.630 178.293 176.600 0.105 0.000 1.049 69 K CA 1.508 57.850 56.287 0.093 0.000 0.933 69 K CB -0.376 32.167 32.500 0.072 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.255 120.693 120.400 0.064 0.000 2.097 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 70 D C 1.895 178.219 176.300 0.040 0.000 0.989 70 D CA 1.392 55.419 54.000 0.046 0.000 0.827 70 D CB -0.534 40.283 40.800 0.028 0.000 0.966 70 D HN 0.117 nan 8.370 nan 0.000 0.456 71 T N 1.262 115.842 114.554 0.043 0.000 2.684 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 71 T C 2.229 176.963 174.700 0.057 0.000 1.036 71 T CA 0.688 62.812 62.100 0.040 0.000 1.148 71 T CB -0.379 68.511 68.868 0.037 0.000 0.863 71 T HN 0.121 nan 8.240 nan 0.000 0.436 72 L N 0.487 121.767 121.223 0.094 0.000 2.083 72 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 72 L C 2.858 179.787 176.870 0.099 0.000 1.083 72 L CA 1.378 56.302 54.840 0.141 0.000 0.752 72 L CB -0.530 41.653 42.059 0.206 0.000 0.899 72 L HN 0.186 nan 8.230 nan 0.000 0.433 73 R N 0.456 120.968 120.500 0.021 0.000 2.073 73 R HA -0.207 4.132 4.340 -0.000 0.000 0.234 73 R C 2.320 178.529 176.300 -0.152 0.000 1.134 73 R CA 1.771 57.693 56.100 -0.298 0.000 0.952 73 R CB -0.281 29.875 30.300 -0.240 0.000 0.850 73 R HN 0.205 nan 8.270 nan 0.000 0.433 74 I N 0.930 121.465 120.570 -0.058 0.000 2.394 74 I HA -0.161 4.008 4.170 -0.000 0.000 0.251 74 I C 1.640 177.741 176.117 -0.026 0.000 1.136 74 I CA 1.643 62.918 61.300 -0.041 0.000 1.425 74 I CB -0.210 37.776 38.000 -0.023 0.000 1.079 74 I HN 0.167 nan 8.210 nan 0.000 0.425 75 T N -0.366 114.194 114.554 0.010 0.000 2.746 75 T HA -0.231 4.118 4.350 -0.000 0.000 0.267 75 T C 1.717 176.431 174.700 0.023 0.000 1.039 75 T CA 1.956 64.074 62.100 0.029 0.000 1.142 75 T CB -0.535 68.376 68.868 0.072 0.000 0.866 75 T HN 0.496 nan 8.240 nan 0.000 0.444 76 Y N 1.828 122.087 120.300 -0.068 0.000 2.133 76 Y HA -0.032 4.518 4.550 -0.000 0.000 0.287 76 Y C 1.972 177.817 175.900 -0.091 0.000 1.134 76 Y CA 1.127 59.179 58.100 -0.080 0.000 1.133 76 Y CB -0.569 37.804 38.460 -0.145 0.000 0.987 76 Y HN 0.103 nan 8.280 nan 0.000 0.502 77 L N -0.183 120.913 121.223 -0.212 0.000 2.131 77 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 77 L C 2.208 178.938 176.870 -0.234 0.000 1.092 77 L CA 1.897 56.583 54.840 -0.257 0.000 0.759 77 L CB -0.953 41.046 42.059 -0.100 0.000 0.903 77 L HN 0.410 nan 8.230 nan 0.000 0.435 78 T N -4.276 110.181 114.554 -0.161 0.000 3.144 78 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 78 T C 0.603 175.231 174.700 -0.120 0.000 1.089 78 T CA -0.237 61.794 62.100 -0.115 0.000 0.989 78 T CB -0.140 68.688 68.868 -0.066 0.000 0.992 78 T HN 0.377 nan 8.240 nan 0.000 0.540 79 E N 0.887 120.978 120.200 -0.181 0.000 2.440 79 E HA -0.149 4.201 4.350 -0.000 0.000 0.246 79 E C -0.759 175.811 176.600 -0.051 0.000 1.165 79 E CA 0.403 56.721 56.400 -0.137 0.000 0.726 79 E CB -2.215 27.409 29.700 -0.126 0.000 1.271 79 E HN 0.532 nan 8.360 nan 0.000 0.397 80 T N 1.126 115.663 114.554 -0.028 0.000 2.851 80 T HA 0.161 4.511 4.350 -0.000 0.000 0.298 80 T C 0.493 175.217 174.700 0.040 0.000 0.977 80 T CA -0.250 61.852 62.100 0.004 0.000 1.126 80 T CB 0.902 69.774 68.868 0.006 0.000 0.916 80 T HN 0.068 nan 8.240 nan 0.000 0.529 81 K N 2.955 123.376 120.400 0.034 0.000 2.368 81 K HA 0.280 4.600 4.320 -0.000 0.000 0.282 81 K C -0.055 176.573 176.600 0.046 0.000 1.035 81 K CA -0.091 56.225 56.287 0.048 0.000 0.973 81 K CB 0.530 33.045 32.500 0.025 0.000 0.957 81 K HN 0.519 nan 8.250 nan 0.000 0.474 82 I N 2.507 123.115 120.570 0.064 0.000 2.385 82 I HA -0.026 4.144 4.170 -0.000 0.000 0.294 82 I C 1.129 177.224 176.117 -0.037 0.000 0.988 82 I CA -0.210 61.106 61.300 0.028 0.000 1.265 82 I CB 1.380 39.420 38.000 0.067 0.000 1.388 82 I HN 0.748 nan 8.210 nan 0.000 0.480 83 D N 5.388 125.763 120.400 -0.041 0.000 2.191 83 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 83 D C 0.302 176.552 176.300 -0.083 0.000 1.006 83 D CA 1.424 55.392 54.000 -0.054 0.000 0.910 83 D CB 0.537 41.314 40.800 -0.038 0.000 1.031 83 D HN 0.386 nan 8.370 nan 0.000 0.447 84 K N -0.356 119.996 120.400 -0.080 0.000 2.350 84 K HA 0.597 4.917 4.320 -0.000 0.000 0.241 84 K C -0.813 175.715 176.600 -0.121 0.000 0.994 84 K CA -0.795 55.434 56.287 -0.095 0.000 0.839 84 K CB 2.602 35.058 32.500 -0.073 0.000 1.244 84 K HN 0.079 nan 8.250 nan 0.000 0.443 85 L N 1.081 122.216 121.223 -0.147 0.000 2.408 85 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 85 L C -0.930 175.842 176.870 -0.163 0.000 0.986 85 L CA -1.041 53.673 54.840 -0.210 0.000 0.820 85 L CB 2.080 43.885 42.059 -0.423 0.000 1.303 85 L HN 0.723 nan 8.230 nan 0.000 0.411 86 c N 5.177 123.661 118.600 -0.193 0.000 2.273 86 c HA 0.806 5.375 4.570 -0.000 0.000 0.328 86 c C 0.015 173.928 174.090 -0.295 0.000 1.275 86 c CA -0.372 55.829 56.329 -0.213 0.000 1.704 86 c CB 0.166 42.522 42.510 -0.256 0.000 2.326 86 c HN 0.601 nan 8.230 nan 0.000 0.517 87 V N 4.028 123.817 119.914 -0.208 0.000 3.040 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 87 V C -0.896 175.116 176.094 -0.137 0.000 1.115 87 V CA -0.890 61.312 62.300 -0.162 0.000 0.998 87 V CB 1.724 33.579 31.823 0.053 0.000 1.042 87 V HN 0.916 nan 8.190 nan 0.000 0.433 88 W N 3.240 124.582 121.300 0.070 0.000 2.335 88 W HA 0.330 4.990 4.660 0.000 0.000 0.306 88 W C 0.565 177.147 176.519 0.105 0.000 1.216 88 W CA -0.116 57.270 57.345 0.068 0.000 1.237 88 W CB 1.338 30.821 29.460 0.039 0.000 1.243 88 W HN 1.021 nan 8.180 nan 0.000 0.493 89 N N 1.121 120.000 118.700 0.298 0.000 2.383 89 N HA -0.158 4.582 4.740 -0.000 0.000 0.192 89 N C 0.385 176.007 175.510 0.186 0.000 1.141 89 N CA 0.213 53.404 53.050 0.236 0.000 0.851 89 N CB -0.382 38.227 38.487 0.203 0.000 0.976 89 N HN 0.247 nan 8.380 nan 0.000 0.465 90 N N 0.116 118.934 118.700 0.197 0.000 2.279 90 N HA 0.072 4.812 4.740 -0.000 0.000 0.226 90 N C -0.642 174.918 175.510 0.084 0.000 1.126 90 N CA -0.087 53.036 53.050 0.121 0.000 0.846 90 N CB 0.338 38.884 38.487 0.099 0.000 1.050 90 N HN -0.036 nan 8.380 nan 0.000 0.502 91 K N -0.283 120.181 120.400 0.106 0.000 2.477 91 K HA 0.450 4.769 4.320 -0.000 0.000 0.255 91 K C -1.060 175.580 176.600 0.066 0.000 0.952 91 K CA -0.377 55.952 56.287 0.070 0.000 0.826 91 K CB 2.001 34.549 32.500 0.080 0.000 1.331 91 K HN -0.058 nan 8.250 nan 0.000 0.437 92 T N 3.399 117.973 114.554 0.033 0.000 2.847 92 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 92 T C -2.114 172.584 174.700 -0.003 0.000 0.998 92 T CA -1.157 60.949 62.100 0.010 0.000 0.967 92 T CB 1.520 70.388 68.868 0.000 0.000 0.954 92 T HN 0.382 nan 8.240 nan 0.000 0.441 93 P HA 0.229 nan 4.420 nan 0.000 0.275 93 P C -0.253 177.068 177.300 0.035 0.000 1.266 93 P CA -0.658 62.417 63.100 -0.041 0.000 0.793 93 P CB 0.740 32.380 31.700 -0.100 0.000 1.074 94 N N -0.608 118.119 118.700 0.044 0.000 2.407 94 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 94 N C 0.143 175.841 175.510 0.314 0.000 1.236 94 N CA 0.160 53.341 53.050 0.218 0.000 0.879 94 N CB 0.222 38.893 38.487 0.306 0.000 1.088 94 N HN 0.317 nan 8.380 nan 0.000 0.450 95 S N 2.165 118.063 115.700 0.330 0.000 2.480 95 S HA 0.351 4.821 4.470 -0.000 0.000 0.286 95 S C -0.100 174.714 174.600 0.357 0.000 1.180 95 S CA -0.829 57.589 58.200 0.363 0.000 1.075 95 S CB 0.320 63.762 63.200 0.404 0.000 0.996 95 S HN 0.313 nan 8.310 nan 0.000 0.487 96 I N 4.691 125.404 120.570 0.239 0.000 2.533 96 I HA 0.211 4.380 4.170 -0.000 0.000 0.284 96 I C 1.124 177.255 176.117 0.022 0.000 1.109 96 I CA -0.167 61.168 61.300 0.059 0.000 1.412 96 I CB 1.089 39.107 38.000 0.031 0.000 1.396 96 I HN 0.849 nan 8.210 nan 0.000 0.543 97 A N 5.363 127.984 122.820 -0.331 0.000 1.984 97 A HA 0.726 5.046 4.320 -0.000 0.000 0.203 97 A C 0.820 178.226 177.584 -0.297 0.000 1.292 97 A CA 0.711 52.397 52.037 -0.585 0.000 0.782 97 A CB 0.275 18.442 19.000 -1.387 0.000 0.924 97 A HN 0.735 nan 8.150 nan 0.000 0.475 98 A N -1.046 121.620 122.820 -0.255 0.000 2.606 98 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 98 A C -1.223 176.285 177.584 -0.126 0.000 1.082 98 A CA -0.279 51.665 52.037 -0.155 0.000 0.685 98 A CB 0.861 19.767 19.000 -0.156 0.000 1.284 98 A HN 0.702 nan 8.150 nan 0.000 0.408 99 I N 0.648 121.171 120.570 -0.079 0.000 2.865 99 I HA 0.731 4.901 4.170 -0.000 0.000 0.302 99 I C -0.557 175.534 176.117 -0.043 0.000 1.140 99 I CA -0.361 60.901 61.300 -0.062 0.000 1.021 99 I CB 2.358 40.341 38.000 -0.028 0.000 1.233 99 I HN 0.966 nan 8.210 nan 0.000 0.427 100 S N 6.396 122.071 115.700 -0.041 0.000 2.541 100 S HA 0.794 5.264 4.470 -0.000 0.000 0.280 100 S C -1.032 173.556 174.600 -0.020 0.000 1.112 100 S CA -0.840 57.342 58.200 -0.030 0.000 0.925 100 S CB 2.006 65.184 63.200 -0.036 0.000 1.067 100 S HN 0.603 nan 8.310 nan 0.000 0.479 101 M N 2.078 121.671 119.600 -0.011 0.000 2.457 101 M HA 0.583 5.062 4.480 -0.000 0.000 0.300 101 M C -0.734 175.561 176.300 -0.007 0.000 1.141 101 M CA -0.314 54.984 55.300 -0.004 0.000 0.901 101 M CB 2.680 35.284 32.600 0.006 0.000 1.687 101 M HN 0.807 nan 8.290 nan 0.000 0.449 102 K N 1.326 121.722 120.400 -0.007 0.000 2.469 102 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 102 K C -1.423 175.174 176.600 -0.006 0.000 0.939 102 K CA -0.601 55.682 56.287 -0.008 0.000 0.812 102 K CB 2.288 34.781 32.500 -0.012 0.000 1.301 102 K HN 0.725 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.697 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 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