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 1pzi_1_H 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.310 nan 4.420 nan 0.000 0.269 2 P C -0.309 176.995 177.300 0.006 0.000 1.215 2 P CA 0.059 63.164 63.100 0.007 0.000 0.780 2 P CB 0.723 32.433 31.700 0.016 0.000 0.898 3 Q N -0.586 119.215 119.800 0.001 0.000 2.217 3 Q HA 0.163 4.504 4.340 0.000 0.000 0.217 3 Q C 0.019 176.018 176.000 -0.003 0.000 0.844 3 Q CA 0.416 56.219 55.803 -0.000 0.000 0.957 3 Q CB 0.976 29.713 28.738 -0.003 0.000 1.127 3 Q HN 0.495 nan 8.270 nan 0.000 0.503 4 T N -0.445 114.107 114.554 -0.004 0.000 2.868 4 T HA 0.274 4.624 4.350 0.000 0.000 0.306 4 T C 0.448 175.141 174.700 -0.010 0.000 1.224 4 T CA -0.564 61.531 62.100 -0.009 0.000 1.012 4 T CB 1.798 70.659 68.868 -0.011 0.000 1.221 4 T HN 0.096 nan 8.240 nan 0.000 0.499 5 I N 1.531 122.090 120.570 -0.019 0.000 2.286 5 I HA -0.137 4.033 4.170 0.000 0.000 0.248 5 I C 2.194 178.294 176.117 -0.029 0.000 1.115 5 I CA 1.731 63.014 61.300 -0.029 0.000 1.392 5 I CB 0.139 38.112 38.000 -0.044 0.000 1.065 5 I HN 0.692 nan 8.210 nan 0.000 0.418 6 T N 0.652 115.189 114.554 -0.028 0.000 2.746 6 T HA -0.183 4.167 4.350 0.000 0.000 0.267 6 T C 1.644 176.335 174.700 -0.015 0.000 1.039 6 T CA 1.679 63.763 62.100 -0.027 0.000 1.142 6 T CB -0.225 68.626 68.868 -0.028 0.000 0.866 6 T HN 0.493 nan 8.240 nan 0.000 0.444 7 E N 0.695 120.889 120.200 -0.010 0.000 2.031 7 E HA -0.078 4.272 4.350 0.000 0.000 0.193 7 E C 2.263 178.867 176.600 0.007 0.000 0.994 7 E CA 0.865 57.262 56.400 -0.006 0.000 0.800 7 E CB -0.341 29.356 29.700 -0.006 0.000 0.752 7 E HN 0.335 nan 8.360 nan 0.000 0.447 8 L N 0.864 122.101 121.223 0.023 0.000 1.990 8 L HA -0.253 4.088 4.340 0.000 0.000 0.213 8 L C 2.657 179.610 176.870 0.138 0.000 1.072 8 L CA 1.530 56.415 54.840 0.075 0.000 0.755 8 L CB -0.346 41.752 42.059 0.065 0.000 0.889 8 L HN 0.294 nan 8.230 nan 0.000 0.432 9 c N -0.216 118.424 118.600 0.067 0.000 2.413 9 c HA -0.177 4.393 4.570 0.000 0.000 0.277 9 c C 3.294 177.442 174.090 0.096 0.000 1.265 9 c CA 1.366 57.730 56.329 0.058 0.000 1.752 9 c CB -1.047 41.439 42.510 -0.041 0.000 1.998 9 c HN 0.834 nan 8.230 nan 0.000 0.489 10 S N -0.132 115.590 115.700 0.037 0.000 2.507 10 S HA -0.091 4.380 4.470 0.000 0.000 0.235 10 S C 1.384 175.970 174.600 -0.024 0.000 0.988 10 S CA 1.254 59.460 58.200 0.009 0.000 0.944 10 S CB -0.710 62.484 63.200 -0.011 0.000 0.762 10 S HN 0.786 nan 8.310 nan 0.000 0.526 11 E N -0.206 119.948 120.200 -0.077 0.000 2.418 11 E HA 0.051 4.401 4.350 0.000 0.000 0.197 11 E C -0.661 175.658 176.600 -0.470 0.000 1.026 11 E CA 0.452 56.665 56.400 -0.312 0.000 0.862 11 E CB 0.036 29.437 29.700 -0.499 0.000 0.799 11 E HN 0.699 nan 8.360 nan 0.000 0.518 12 Y N -0.022 120.300 120.300 0.037 0.000 2.468 12 Y HA 0.339 4.889 4.550 0.000 0.000 0.342 12 Y C 0.488 176.446 175.900 0.097 0.000 1.021 12 Y CA -1.134 57.023 58.100 0.095 0.000 1.079 12 Y CB 1.081 39.623 38.460 0.136 0.000 1.226 12 Y HN -0.277 nan 8.280 nan 0.000 0.460 13 R N 1.270 121.944 120.500 0.289 0.000 2.643 13 R HA 0.037 4.378 4.340 0.000 0.000 0.270 13 R C -0.173 176.302 176.300 0.291 0.000 1.061 13 R CA 0.377 56.611 56.100 0.223 0.000 1.107 13 R CB -0.053 30.355 30.300 0.180 0.000 0.999 13 R HN 0.950 nan 8.270 nan 0.000 0.460 14 N N -0.297 118.527 118.700 0.207 0.000 2.740 14 N HA -0.221 4.519 4.740 0.000 0.000 0.248 14 N C -1.006 174.654 175.510 0.250 0.000 1.062 14 N CA 1.208 54.392 53.050 0.224 0.000 0.704 14 N CB -0.943 37.695 38.487 0.252 0.000 0.968 14 N HN 0.732 nan 8.380 nan 0.000 0.547 15 T N -2.678 111.958 114.554 0.137 0.000 2.926 15 T HA 0.705 5.055 4.350 0.000 0.000 0.289 15 T C -0.540 174.168 174.700 0.015 0.000 1.054 15 T CA -0.867 61.241 62.100 0.013 0.000 1.015 15 T CB 2.860 71.654 68.868 -0.123 0.000 1.167 15 T HN 0.319 nan 8.240 nan 0.000 0.526 16 Q N 0.245 120.038 119.800 -0.012 0.000 2.575 16 Q HA 0.549 4.889 4.340 0.000 0.000 0.290 16 Q C -1.765 174.203 176.000 -0.054 0.000 0.963 16 Q CA -1.221 54.558 55.803 -0.041 0.000 0.783 16 Q CB 1.434 30.136 28.738 -0.061 0.000 1.467 16 Q HN 0.554 nan 8.270 nan 0.000 0.402 17 I N 2.092 122.603 120.570 -0.099 0.000 2.331 17 I HA 0.321 4.491 4.170 0.000 0.000 0.292 17 I C -0.951 175.085 176.117 -0.134 0.000 0.998 17 I CA -0.554 60.695 61.300 -0.085 0.000 1.267 17 I CB 0.504 38.454 38.000 -0.083 0.000 1.386 17 I HN 0.641 nan 8.210 nan 0.000 0.476 18 Y N 3.950 124.198 120.300 -0.087 0.000 2.328 18 Y HA 0.234 4.785 4.550 0.000 0.000 0.337 18 Y C 0.852 176.690 175.900 -0.102 0.000 1.008 18 Y CA -0.248 57.821 58.100 -0.052 0.000 1.129 18 Y CB 1.553 40.021 38.460 0.013 0.000 1.185 18 Y HN 0.411 nan 8.280 nan 0.000 0.476 19 T N 5.619 120.189 114.554 0.026 0.000 2.749 19 T HA 0.240 4.590 4.350 0.000 0.000 0.295 19 T C 1.098 175.777 174.700 -0.036 0.000 0.936 19 T CA -0.176 61.911 62.100 -0.022 0.000 1.060 19 T CB 0.394 69.243 68.868 -0.031 0.000 0.904 19 T HN 0.497 nan 8.240 nan 0.000 0.500 20 I N 2.548 123.049 120.570 -0.115 0.000 2.899 20 I HA 0.111 4.281 4.170 0.000 0.000 0.257 20 I C 0.941 176.975 176.117 -0.139 0.000 1.115 20 I CA 0.379 61.542 61.300 -0.228 0.000 1.451 20 I CB -1.115 36.589 38.000 -0.493 0.000 1.251 20 I HN 0.704 nan 8.210 nan 0.000 0.456 21 N N 2.287 120.931 118.700 -0.093 0.000 2.714 21 N HA -0.219 4.521 4.740 0.000 0.000 0.252 21 N C -0.648 174.852 175.510 -0.017 0.000 1.014 21 N CA 0.641 53.667 53.050 -0.041 0.000 0.735 21 N CB -0.696 37.776 38.487 -0.025 0.000 0.924 21 N HN 0.426 nan 8.380 nan 0.000 0.540 22 D N -0.662 119.732 120.400 -0.010 0.000 2.648 22 D HA 0.217 4.857 4.640 0.000 0.000 0.244 22 D C -0.911 175.494 176.300 0.176 0.000 1.244 22 D CA -0.812 53.233 54.000 0.074 0.000 0.772 22 D CB 1.128 41.988 40.800 0.100 0.000 1.379 22 D HN 0.214 nan 8.370 nan 0.000 0.428 23 K N 0.868 121.386 120.400 0.196 0.000 2.180 23 K HA 0.441 4.761 4.320 0.000 0.000 0.251 23 K C 0.057 176.886 176.600 0.383 0.000 1.014 23 K CA -0.475 55.948 56.287 0.227 0.000 0.913 23 K CB 0.676 33.237 32.500 0.102 0.000 1.008 23 K HN 0.363 nan 8.250 nan 0.000 0.490 24 I N 2.884 123.624 120.570 0.284 0.000 2.533 24 I HA -0.102 4.068 4.170 0.000 0.000 0.284 24 I C 1.434 177.629 176.117 0.131 0.000 1.109 24 I CA -0.184 61.140 61.300 0.040 0.000 1.412 24 I CB 0.690 38.761 38.000 0.120 0.000 1.396 24 I HN 0.661 nan 8.210 nan 0.000 0.543 25 L N 5.111 126.320 121.223 -0.022 0.000 2.044 25 L HA 0.002 4.342 4.340 0.000 0.000 0.205 25 L C 0.953 177.898 176.870 0.125 0.000 1.075 25 L CA 1.324 56.211 54.840 0.078 0.000 0.747 25 L CB 0.143 42.214 42.059 0.019 0.000 0.903 25 L HN 0.818 nan 8.230 nan 0.000 0.435 26 S N -2.267 113.405 115.700 -0.048 0.000 2.546 26 S HA 0.367 4.837 4.470 0.000 0.000 0.274 26 S C -1.260 173.158 174.600 -0.304 0.000 1.121 26 S CA -0.660 57.444 58.200 -0.160 0.000 0.887 26 S CB 1.912 65.039 63.200 -0.122 0.000 1.094 26 S HN 0.177 nan 8.310 nan 0.000 0.474 27 Y N 1.440 121.339 120.300 -0.668 0.000 2.350 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 27 Y C -0.951 174.744 175.900 -0.342 0.000 0.961 27 Y CA -0.197 57.574 58.100 -0.549 0.000 1.100 27 Y CB 2.146 40.110 38.460 -0.828 0.000 1.179 27 Y HN 0.831 nan 8.280 nan 0.000 0.454 28 T N 6.561 120.670 114.554 -0.742 0.000 2.848 28 T HA 0.300 4.650 4.350 0.000 0.000 0.285 28 T C -1.486 172.791 174.700 -0.704 0.000 0.995 28 T CA -0.752 61.021 62.100 -0.545 0.000 0.970 28 T CB 1.242 69.928 68.868 -0.304 0.000 0.976 28 T HN 0.702 nan 8.240 nan 0.000 0.441 29 E N 1.893 121.811 120.200 -0.470 0.000 2.234 29 E HA 0.560 4.910 4.350 0.000 0.000 0.266 29 E C -1.305 175.211 176.600 -0.141 0.000 0.877 29 E CA -0.580 55.633 56.400 -0.312 0.000 0.758 29 E CB 1.444 31.055 29.700 -0.149 0.000 1.170 29 E HN 0.526 nan 8.360 nan 0.000 0.415 30 S N 4.298 119.934 115.700 -0.107 0.000 2.532 30 S HA 0.360 4.830 4.470 0.000 0.000 0.299 30 S C 0.187 174.764 174.600 -0.039 0.000 1.105 30 S CA -0.690 57.471 58.200 -0.065 0.000 1.018 30 S CB 0.915 64.075 63.200 -0.066 0.000 1.021 30 S HN 0.680 nan 8.310 nan 0.000 0.483 31 M N 3.755 123.341 119.600 -0.025 0.000 2.404 31 M HA 0.589 5.069 4.480 0.000 0.000 0.271 31 M C 0.376 176.667 176.300 -0.014 0.000 1.128 31 M CA -0.563 54.728 55.300 -0.014 0.000 0.982 31 M CB 0.243 32.839 32.600 -0.006 0.000 1.445 31 M HN 0.493 nan 8.290 nan 0.000 0.495 32 A N 1.667 124.475 122.820 -0.019 0.000 2.440 32 A HA 0.591 4.911 4.320 0.000 0.000 0.251 32 A C 0.842 178.417 177.584 -0.014 0.000 1.089 32 A CA 0.005 52.032 52.037 -0.017 0.000 0.779 32 A CB -0.223 18.764 19.000 -0.021 0.000 1.022 32 A HN 0.624 nan 8.150 nan 0.000 0.492 33 G N 1.508 110.302 108.800 -0.011 0.000 2.265 33 G HA2 0.349 4.310 3.960 0.000 0.000 0.240 33 G HA3 0.349 4.310 3.960 0.000 0.000 0.240 33 G C 0.599 175.494 174.900 -0.009 0.000 1.270 33 G CA 0.271 45.366 45.100 -0.009 0.000 0.901 33 G HN 0.980 nan 8.290 nan 0.000 0.507 34 K N 0.684 121.080 120.400 -0.007 0.000 3.529 34 K HA -0.164 4.156 4.320 0.000 0.000 0.313 34 K C 0.646 177.241 176.600 -0.008 0.000 1.316 34 K CA 1.246 57.529 56.287 -0.006 0.000 0.988 34 K CB -0.835 31.660 32.500 -0.007 0.000 1.252 34 K HN 0.593 nan 8.250 nan 0.000 0.438 35 R N 1.027 121.519 120.500 -0.012 0.000 2.698 35 R HA 0.125 4.466 4.340 0.000 0.000 0.422 35 R C -0.755 175.531 176.300 -0.022 0.000 1.073 35 R CA -0.214 55.875 56.100 -0.018 0.000 1.054 35 R CB 0.467 30.753 30.300 -0.024 0.000 1.373 35 R HN 0.181 nan 8.270 nan 0.000 0.593 36 E N 2.542 122.732 120.200 -0.016 0.000 1.858 36 E HA 0.170 4.520 4.350 0.000 0.000 0.267 36 E C 0.527 177.114 176.600 -0.021 0.000 1.215 36 E CA 0.215 56.604 56.400 -0.018 0.000 0.952 36 E CB 0.316 30.010 29.700 -0.011 0.000 1.058 36 E HN 0.277 nan 8.360 nan 0.000 0.407 37 M N -1.043 118.534 119.600 -0.038 0.000 2.721 37 M HA 0.638 5.118 4.480 0.000 0.000 0.271 37 M C -1.496 174.750 176.300 -0.091 0.000 1.259 37 M CA -1.190 54.084 55.300 -0.044 0.000 0.835 37 M CB 1.565 34.145 32.600 -0.033 0.000 1.689 37 M HN -0.028 nan 8.290 nan 0.000 0.470 38 V N 1.893 121.749 119.914 -0.096 0.000 2.680 38 V HA 0.669 4.790 4.120 0.000 0.000 0.309 38 V C -0.728 175.273 176.094 -0.155 0.000 1.052 38 V CA -0.545 61.638 62.300 -0.196 0.000 0.908 38 V CB 2.122 33.852 31.823 -0.154 0.000 1.001 38 V HN 0.749 nan 8.190 nan 0.000 0.431 39 I N 5.373 125.801 120.570 -0.237 0.000 2.498 39 I HA 0.581 4.751 4.170 0.000 0.000 0.290 39 I C -0.535 175.463 176.117 -0.200 0.000 1.032 39 I CA -0.550 60.655 61.300 -0.158 0.000 1.073 39 I CB 1.913 39.824 38.000 -0.148 0.000 1.251 39 I HN 0.597 nan 8.210 nan 0.000 0.426 40 I N 2.507 123.012 120.570 -0.109 0.000 2.740 40 I HA 0.835 5.005 4.170 0.000 0.000 0.303 40 I C -0.304 175.684 176.117 -0.216 0.000 1.044 40 I CA -0.288 60.910 61.300 -0.169 0.000 1.064 40 I CB 2.335 40.261 38.000 -0.125 0.000 1.249 40 I HN 0.605 nan 8.210 nan 0.000 0.433 41 T N 0.676 115.019 114.554 -0.351 0.000 2.887 41 T HA 0.730 5.081 4.350 0.000 0.000 0.292 41 T C -0.962 173.415 174.700 -0.540 0.000 1.087 41 T CA -0.570 61.345 62.100 -0.308 0.000 1.009 41 T CB 1.821 70.592 68.868 -0.162 0.000 1.203 41 T HN 0.488 nan 8.240 nan 0.000 0.518 42 F N 0.022 119.993 119.950 0.034 0.000 2.593 42 F HA 0.564 5.091 4.527 0.000 0.000 0.320 42 F C 1.506 177.328 175.800 0.038 0.000 1.060 42 F CA -1.344 56.694 58.000 0.064 0.000 0.940 42 F CB 2.161 41.218 39.000 0.095 0.000 1.268 42 F HN 0.600 nan 8.300 nan 0.000 0.475 43 K N 0.047 120.589 120.400 0.236 0.000 2.218 43 K HA -0.173 4.147 4.320 0.000 0.000 0.205 43 K C 1.926 178.599 176.600 0.122 0.000 1.046 43 K CA 1.715 58.086 56.287 0.139 0.000 0.933 43 K CB -0.229 32.345 32.500 0.122 0.000 0.728 43 K HN 0.657 nan 8.250 nan 0.000 0.454 44 S N -0.477 115.318 115.700 0.159 0.000 2.469 44 S HA -0.073 4.397 4.470 0.000 0.000 0.238 44 S C 1.635 176.285 174.600 0.083 0.000 0.998 44 S CA 1.009 59.277 58.200 0.113 0.000 0.957 44 S CB -0.290 62.982 63.200 0.120 0.000 0.764 44 S HN 0.512 nan 8.310 nan 0.000 0.514 45 G N 0.213 109.062 108.800 0.081 0.000 2.194 45 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 45 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 45 G C -0.191 174.693 174.900 -0.026 0.000 0.987 45 G CA 0.071 45.185 45.100 0.024 0.000 0.635 45 G HN 0.546 nan 8.290 nan 0.000 0.520 46 E N 1.066 121.259 120.200 -0.011 0.000 2.354 46 E HA 0.497 4.847 4.350 0.000 0.000 0.269 46 E C -0.248 176.163 176.600 -0.315 0.000 1.036 46 E CA 0.411 56.679 56.400 -0.218 0.000 0.876 46 E CB 1.185 30.737 29.700 -0.246 0.000 1.009 46 E HN 0.185 nan 8.360 nan 0.000 0.416 47 T N 2.896 117.082 114.554 -0.613 0.000 2.848 47 T HA 0.574 4.925 4.350 0.000 0.000 0.285 47 T C -0.812 173.436 174.700 -0.752 0.000 0.995 47 T CA -0.503 61.308 62.100 -0.481 0.000 0.970 47 T CB 0.339 69.046 68.868 -0.268 0.000 0.976 47 T HN 0.183 nan 8.240 nan 0.000 0.441 48 F N 1.605 121.539 119.950 -0.026 0.000 2.603 48 F HA 0.606 5.133 4.527 -0.000 0.000 0.317 48 F C 0.152 175.941 175.800 -0.018 0.000 1.066 48 F CA -1.096 56.897 58.000 -0.010 0.000 0.941 48 F CB 1.979 40.998 39.000 0.033 0.000 1.291 48 F HN 0.481 nan 8.300 nan 0.000 0.472 49 Q N -0.009 119.922 119.800 0.218 0.000 2.399 49 Q HA 0.831 5.171 4.340 0.000 0.000 0.276 49 Q C -1.982 174.098 176.000 0.132 0.000 1.098 49 Q CA -1.139 54.733 55.803 0.115 0.000 0.827 49 Q CB 2.459 31.240 28.738 0.073 0.000 1.386 49 Q HN 0.416 nan 8.270 nan 0.000 0.443 50 V N 1.925 121.888 119.914 0.082 0.000 2.370 50 V HA 0.206 4.326 4.120 0.000 0.000 0.279 50 V C -0.046 176.092 176.094 0.074 0.000 1.029 50 V CA -0.545 61.808 62.300 0.089 0.000 0.870 50 V CB 0.945 32.801 31.823 0.055 0.000 0.984 50 V HN 0.774 nan 8.190 nan 0.000 0.451 51 E N 2.475 122.744 120.200 0.114 0.000 2.422 51 E HA 0.189 4.539 4.350 0.000 0.000 0.260 51 E C -0.356 176.292 176.600 0.080 0.000 1.108 51 E CA -0.414 56.050 56.400 0.107 0.000 0.943 51 E CB 1.041 30.837 29.700 0.160 0.000 0.961 51 E HN 0.493 nan 8.360 nan 0.000 0.443 52 V N 3.965 123.919 119.914 0.066 0.000 2.694 52 V HA -0.010 4.110 4.120 0.000 0.000 0.306 52 V C -2.028 174.131 176.094 0.108 0.000 1.054 52 V CA -1.012 61.318 62.300 0.050 0.000 1.161 52 V CB 0.013 31.855 31.823 0.032 0.000 0.916 52 V HN 0.611 nan 8.190 nan 0.000 0.490 53 P HA 0.339 nan 4.420 nan 0.000 0.267 53 P C 0.227 177.636 177.300 0.180 0.000 1.205 53 P CA 0.573 63.714 63.100 0.068 0.000 0.765 53 P CB 0.691 32.372 31.700 -0.031 0.000 0.828 54 G N 0.586 109.597 108.800 0.351 0.000 2.870 54 G HA2 0.358 4.318 3.960 0.000 0.000 0.299 54 G HA3 0.358 4.318 3.960 0.000 0.000 0.299 54 G C 0.728 175.653 174.900 0.041 0.000 1.324 54 G CA -0.157 45.007 45.100 0.106 0.000 0.808 54 G HN 0.320 nan 8.290 nan 0.000 0.535 55 S N -0.482 115.196 115.700 -0.035 0.000 2.474 55 S HA -0.144 4.326 4.470 0.000 0.000 0.235 55 S C 1.868 176.401 174.600 -0.111 0.000 0.997 55 S CA 1.725 59.895 58.200 -0.050 0.000 0.949 55 S CB -0.131 63.041 63.200 -0.047 0.000 0.766 55 S HN 0.696 nan 8.310 nan 0.000 0.517 56 Q N 1.074 120.733 119.800 -0.235 0.000 2.378 56 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 56 Q C -0.362 175.418 176.000 -0.367 0.000 0.954 56 Q CA 0.766 56.364 55.803 -0.341 0.000 0.901 56 Q CB -0.719 27.733 28.738 -0.477 0.000 0.981 56 Q HN 0.771 nan 8.270 nan 0.000 0.483 57 H N 1.431 120.445 119.070 -0.095 0.000 2.502 57 H HA 0.417 4.973 4.556 0.000 0.000 0.327 57 H C 0.295 175.601 175.328 -0.037 0.000 1.099 57 H CA -0.740 55.264 56.048 -0.074 0.000 1.323 57 H CB 1.168 30.895 29.762 -0.059 0.000 1.450 57 H HN 0.251 nan 8.280 nan 0.000 0.502 58 I N -0.936 119.699 120.570 0.109 0.000 2.834 58 I HA 0.124 4.294 4.170 0.000 0.000 0.305 58 I C 0.997 177.155 176.117 0.068 0.000 1.008 58 I CA -0.579 60.764 61.300 0.071 0.000 1.273 58 I CB 0.978 39.017 38.000 0.063 0.000 1.432 58 I HN 0.576 nan 8.210 nan 0.000 0.557 59 D N 1.847 122.274 120.400 0.046 0.000 2.133 59 D HA -0.191 4.449 4.640 0.000 0.000 0.195 59 D C 2.158 178.475 176.300 0.028 0.000 0.997 59 D CA 2.284 56.304 54.000 0.033 0.000 0.840 59 D CB 0.183 40.999 40.800 0.026 0.000 0.947 59 D HN 0.821 nan 8.370 nan 0.000 0.452 60 S N -0.125 115.596 115.700 0.036 0.000 2.474 60 S HA -0.114 4.356 4.470 0.000 0.000 0.235 60 S C 1.734 176.352 174.600 0.031 0.000 0.997 60 S CA 0.528 58.749 58.200 0.034 0.000 0.949 60 S CB -0.135 63.092 63.200 0.044 0.000 0.766 60 S HN 0.317 nan 8.310 nan 0.000 0.517 61 Q N 0.466 120.286 119.800 0.033 0.000 2.331 61 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 61 Q C 1.662 177.631 176.000 -0.051 0.000 0.944 61 Q CA 0.399 56.209 55.803 0.012 0.000 0.892 61 Q CB 0.037 28.801 28.738 0.043 0.000 0.983 61 Q HN 0.380 nan 8.270 nan 0.000 0.482 62 K N 1.282 121.656 120.400 -0.042 0.000 2.009 62 K HA -0.136 4.184 4.320 0.000 0.000 0.210 62 K C 1.788 178.360 176.600 -0.047 0.000 1.049 62 K CA 1.280 57.530 56.287 -0.062 0.000 0.929 62 K CB -0.229 32.254 32.500 -0.029 0.000 0.714 62 K HN 0.151 nan 8.250 nan 0.000 0.440 63 K N 0.461 120.848 120.400 -0.021 0.000 2.148 63 K HA -0.019 4.301 4.320 0.000 0.000 0.204 63 K C 2.138 178.732 176.600 -0.010 0.000 1.050 63 K CA 1.039 57.319 56.287 -0.011 0.000 0.942 63 K CB -0.072 32.428 32.500 -0.000 0.000 0.724 63 K HN 0.135 nan 8.250 nan 0.000 0.446 64 A N 1.352 124.166 122.820 -0.010 0.000 1.968 64 A HA -0.073 4.247 4.320 0.000 0.000 0.217 64 A C 2.068 179.646 177.584 -0.010 0.000 1.169 64 A CA 0.866 52.902 52.037 -0.001 0.000 0.638 64 A CB -0.390 18.619 19.000 0.014 0.000 0.812 64 A HN 0.134 nan 8.150 nan 0.000 0.446 65 I N -0.098 120.445 120.570 -0.045 0.000 2.226 65 I HA -0.230 3.940 4.170 0.000 0.000 0.245 65 I C 2.358 178.459 176.117 -0.026 0.000 1.100 65 I CA 1.271 62.535 61.300 -0.060 0.000 1.374 65 I CB -0.223 37.684 38.000 -0.155 0.000 1.057 65 I HN 0.280 nan 8.210 nan 0.000 0.413 66 E N 0.400 120.586 120.200 -0.024 0.000 2.106 66 E HA -0.229 4.121 4.350 0.000 0.000 0.192 66 E C 2.140 178.746 176.600 0.011 0.000 0.984 66 E CA 0.899 57.296 56.400 -0.004 0.000 0.806 66 E CB -0.397 29.300 29.700 -0.006 0.000 0.750 66 E HN 0.459 nan 8.360 nan 0.000 0.458 67 R N 0.319 120.824 120.500 0.009 0.000 2.081 67 R HA -0.117 4.223 4.340 0.000 0.000 0.235 67 R C 2.320 178.635 176.300 0.024 0.000 1.131 67 R CA 1.569 57.678 56.100 0.015 0.000 0.960 67 R CB -0.183 30.125 30.300 0.012 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.436 68 M N 1.252 120.866 119.600 0.024 0.000 2.117 68 M HA -0.115 4.365 4.480 0.000 0.000 0.262 68 M C 1.628 177.962 176.300 0.057 0.000 1.065 68 M CA 1.821 57.142 55.300 0.035 0.000 1.114 68 M CB 0.012 32.632 32.600 0.033 0.000 1.361 68 M HN 0.017 nan 8.290 nan 0.000 0.408 69 K N -0.090 120.344 120.400 0.057 0.000 2.057 69 K HA -0.163 4.157 4.320 0.000 0.000 0.207 69 K C 1.621 178.286 176.600 0.108 0.000 1.049 69 K CA 1.554 57.896 56.287 0.092 0.000 0.931 69 K CB -0.436 32.106 32.500 0.070 0.000 0.714 69 K HN 0.389 nan 8.250 nan 0.000 0.440 70 D N 0.268 120.707 120.400 0.066 0.000 2.123 70 D HA -0.128 4.512 4.640 0.000 0.000 0.196 70 D C 1.883 178.207 176.300 0.040 0.000 0.992 70 D CA 1.366 55.394 54.000 0.047 0.000 0.833 70 D CB -0.475 40.342 40.800 0.028 0.000 0.954 70 D HN 0.123 nan 8.370 nan 0.000 0.455 71 T N 1.028 115.609 114.554 0.045 0.000 2.746 71 T HA -0.051 4.299 4.350 0.000 0.000 0.267 71 T C 2.180 176.918 174.700 0.062 0.000 1.039 71 T CA 0.511 62.636 62.100 0.042 0.000 1.142 71 T CB -0.202 68.689 68.868 0.038 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.384 121.668 121.223 0.100 0.000 2.093 72 L HA -0.033 4.307 4.340 0.000 0.000 0.208 72 L C 2.848 179.790 176.870 0.120 0.000 1.085 72 L CA 1.230 56.161 54.840 0.153 0.000 0.755 72 L CB -0.475 41.710 42.059 0.209 0.000 0.904 72 L HN 0.171 nan 8.230 nan 0.000 0.435 73 R N 0.464 120.980 120.500 0.025 0.000 2.070 73 R HA -0.215 4.125 4.340 0.000 0.000 0.233 73 R C 2.320 178.533 176.300 -0.144 0.000 1.137 73 R CA 1.801 57.714 56.100 -0.311 0.000 0.945 73 R CB -0.291 29.846 30.300 -0.271 0.000 0.845 73 R HN 0.176 nan 8.270 nan 0.000 0.430 74 I N 0.865 121.401 120.570 -0.057 0.000 2.315 74 I HA -0.184 3.986 4.170 0.000 0.000 0.248 74 I C 1.697 177.801 176.117 -0.022 0.000 1.117 74 I CA 1.721 62.997 61.300 -0.039 0.000 1.404 74 I CB -0.283 37.704 38.000 -0.022 0.000 1.071 74 I HN 0.183 nan 8.210 nan 0.000 0.419 75 T N -0.338 114.225 114.554 0.014 0.000 2.746 75 T HA -0.237 4.113 4.350 0.000 0.000 0.267 75 T C 1.717 176.436 174.700 0.032 0.000 1.039 75 T CA 1.930 64.051 62.100 0.035 0.000 1.142 75 T CB -0.545 68.369 68.868 0.076 0.000 0.866 75 T HN 0.483 nan 8.240 nan 0.000 0.444 76 Y N 1.779 122.046 120.300 -0.054 0.000 2.114 76 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 76 Y C 1.984 177.835 175.900 -0.081 0.000 1.143 76 Y CA 1.191 59.250 58.100 -0.069 0.000 1.135 76 Y CB -0.575 37.805 38.460 -0.132 0.000 0.980 76 Y HN 0.117 nan 8.280 nan 0.000 0.499 77 L N -0.399 120.709 121.223 -0.192 0.000 2.083 77 L HA -0.179 4.161 4.340 0.000 0.000 0.209 77 L C 2.293 179.031 176.870 -0.220 0.000 1.083 77 L CA 1.888 56.589 54.840 -0.232 0.000 0.752 77 L CB -0.890 41.112 42.059 -0.095 0.000 0.899 77 L HN 0.398 nan 8.230 nan 0.000 0.433 78 T N -4.286 110.177 114.554 -0.152 0.000 3.129 78 T HA 0.066 4.416 4.350 0.000 0.000 0.251 78 T C 0.582 175.211 174.700 -0.118 0.000 1.117 78 T CA -0.145 61.889 62.100 -0.110 0.000 1.034 78 T CB -0.133 68.697 68.868 -0.063 0.000 0.968 78 T HN 0.372 nan 8.240 nan 0.000 0.526 79 E N 0.848 120.942 120.200 -0.177 0.000 2.389 79 E HA -0.140 4.211 4.350 0.000 0.000 0.243 79 E C -0.754 175.817 176.600 -0.049 0.000 1.154 79 E CA 0.350 56.665 56.400 -0.142 0.000 0.723 79 E CB -2.238 27.376 29.700 -0.144 0.000 1.261 79 E HN 0.492 nan 8.360 nan 0.000 0.390 80 T N 1.004 115.544 114.554 -0.023 0.000 2.869 80 T HA 0.120 4.470 4.350 0.000 0.000 0.295 80 T C 0.420 175.147 174.700 0.047 0.000 0.987 80 T CA -0.397 61.709 62.100 0.009 0.000 1.109 80 T CB 0.998 69.872 68.868 0.011 0.000 0.932 80 T HN 0.126 nan 8.240 nan 0.000 0.518 81 K N 4.284 124.708 120.400 0.039 0.000 2.402 81 K HA 0.168 4.488 4.320 0.000 0.000 0.285 81 K C -0.154 176.475 176.600 0.048 0.000 1.054 81 K CA -0.142 56.175 56.287 0.050 0.000 1.001 81 K CB 0.079 32.595 32.500 0.026 0.000 0.946 81 K HN 0.543 nan 8.250 nan 0.000 0.473 82 I N 4.074 124.688 120.570 0.073 0.000 2.474 82 I HA -0.061 4.109 4.170 0.000 0.000 0.287 82 I C 1.159 177.264 176.117 -0.021 0.000 1.048 82 I CA -0.200 61.124 61.300 0.039 0.000 1.383 82 I CB 1.193 39.244 38.000 0.086 0.000 1.412 82 I HN 0.805 nan 8.210 nan 0.000 0.531 83 D N 5.411 125.793 120.400 -0.029 0.000 2.178 83 D HA 0.063 4.703 4.640 0.000 0.000 0.217 83 D C 0.212 176.471 176.300 -0.069 0.000 0.992 83 D CA 1.474 55.449 54.000 -0.042 0.000 0.895 83 D CB 0.477 41.259 40.800 -0.030 0.000 1.031 83 D HN 0.408 nan 8.370 nan 0.000 0.453 84 K N -0.731 119.627 120.400 -0.070 0.000 2.400 84 K HA 0.629 4.949 4.320 0.000 0.000 0.246 84 K C -1.036 175.495 176.600 -0.114 0.000 0.995 84 K CA -0.758 55.478 56.287 -0.086 0.000 0.840 84 K CB 2.622 35.082 32.500 -0.066 0.000 1.293 84 K HN 0.006 nan 8.250 nan 0.000 0.445 85 L N 0.892 122.026 121.223 -0.149 0.000 2.386 85 L HA 0.450 4.790 4.340 0.000 0.000 0.271 85 L C -0.894 175.869 176.870 -0.178 0.000 0.993 85 L CA -1.025 53.687 54.840 -0.214 0.000 0.819 85 L CB 2.009 43.812 42.059 -0.426 0.000 1.294 85 L HN 0.673 nan 8.230 nan 0.000 0.414 86 c N 4.910 123.391 118.600 -0.199 0.000 2.325 86 c HA 0.720 5.290 4.570 0.000 0.000 0.347 86 c C 0.139 174.038 174.090 -0.319 0.000 1.263 86 c CA -0.455 55.739 56.329 -0.226 0.000 1.806 86 c CB -0.151 42.209 42.510 -0.250 0.000 2.405 86 c HN 0.590 nan 8.230 nan 0.000 0.537 87 V N 5.275 125.048 119.914 -0.235 0.000 2.823 87 V HA 0.676 4.796 4.120 0.000 0.000 0.312 87 V C -0.702 175.309 176.094 -0.139 0.000 1.072 87 V CA -0.894 61.302 62.300 -0.173 0.000 0.937 87 V CB 1.608 33.451 31.823 0.033 0.000 1.013 87 V HN 0.913 nan 8.190 nan 0.000 0.430 88 W N 3.856 125.195 121.300 0.066 0.000 2.304 88 W HA 0.297 4.957 4.660 -0.000 0.000 0.313 88 W C 0.583 177.169 176.519 0.112 0.000 1.323 88 W CA 0.000 57.388 57.345 0.071 0.000 1.223 88 W CB 1.026 30.508 29.460 0.037 0.000 1.237 88 W HN 1.018 nan 8.180 nan 0.000 0.535 89 N N 1.192 120.074 118.700 0.303 0.000 2.268 89 N HA -0.136 4.604 4.740 0.000 0.000 0.204 89 N C 0.263 175.885 175.510 0.188 0.000 1.124 89 N CA 0.007 53.202 53.050 0.242 0.000 0.838 89 N CB -0.511 38.104 38.487 0.212 0.000 0.994 89 N HN 0.258 nan 8.380 nan 0.000 0.489 90 N N 0.245 119.061 118.700 0.193 0.000 2.295 90 N HA 0.076 4.816 4.740 0.000 0.000 0.221 90 N C -0.567 174.996 175.510 0.088 0.000 1.129 90 N CA -0.061 53.060 53.050 0.119 0.000 0.836 90 N CB 0.324 38.868 38.487 0.095 0.000 1.040 90 N HN -0.003 nan 8.380 nan 0.000 0.494 91 K N -0.514 119.954 120.400 0.115 0.000 2.482 91 K HA 0.456 4.776 4.320 0.000 0.000 0.257 91 K C -1.049 175.597 176.600 0.078 0.000 0.969 91 K CA -0.425 55.911 56.287 0.082 0.000 0.842 91 K CB 1.967 34.524 32.500 0.094 0.000 1.359 91 K HN -0.073 nan 8.250 nan 0.000 0.441 92 T N 3.158 117.739 114.554 0.045 0.000 2.847 92 T HA 0.410 4.760 4.350 0.000 0.000 0.291 92 T C -2.335 172.372 174.700 0.012 0.000 0.998 92 T CA -1.278 60.836 62.100 0.024 0.000 0.967 92 T CB 1.557 70.431 68.868 0.009 0.000 0.954 92 T HN 0.293 nan 8.240 nan 0.000 0.441 93 P HA 0.210 nan 4.420 nan 0.000 0.273 93 P C 0.081 177.424 177.300 0.071 0.000 1.250 93 P CA -0.631 62.463 63.100 -0.010 0.000 0.793 93 P CB 0.466 32.129 31.700 -0.061 0.000 1.011 94 N N -0.625 118.134 118.700 0.099 0.000 2.345 94 N HA 0.072 4.812 4.740 0.000 0.000 0.243 94 N C -0.022 175.689 175.510 0.335 0.000 1.246 94 N CA 0.355 53.557 53.050 0.254 0.000 0.863 94 N CB 0.190 38.891 38.487 0.357 0.000 1.096 94 N HN 0.286 nan 8.380 nan 0.000 0.446 95 S N 2.200 118.102 115.700 0.336 0.000 2.442 95 S HA 0.336 4.806 4.470 0.000 0.000 0.297 95 S C -0.069 174.730 174.600 0.332 0.000 1.131 95 S CA -0.816 57.596 58.200 0.354 0.000 1.092 95 S CB 0.321 63.760 63.200 0.399 0.000 0.998 95 S HN 0.321 nan 8.310 nan 0.000 0.478 96 I N 4.837 125.530 120.570 0.205 0.000 2.587 96 I HA 0.115 4.285 4.170 0.000 0.000 0.284 96 I C 1.226 177.348 176.117 0.010 0.000 1.134 96 I CA -0.117 61.198 61.300 0.025 0.000 1.410 96 I CB 0.960 38.965 38.000 0.007 0.000 1.392 96 I HN 0.864 nan 8.210 nan 0.000 0.545 97 A N 5.578 128.178 122.820 -0.367 0.000 2.014 97 A HA 0.688 5.008 4.320 0.000 0.000 0.210 97 A C 0.824 178.221 177.584 -0.313 0.000 1.188 97 A CA 0.796 52.451 52.037 -0.637 0.000 0.731 97 A CB 0.264 18.350 19.000 -1.524 0.000 0.858 97 A HN 0.764 nan 8.150 nan 0.000 0.464 98 A N -1.222 121.447 122.820 -0.252 0.000 2.608 98 A HA 0.666 4.986 4.320 0.000 0.000 0.292 98 A C -1.381 176.127 177.584 -0.128 0.000 1.066 98 A CA -0.204 51.743 52.037 -0.150 0.000 0.676 98 A CB 0.530 19.445 19.000 -0.142 0.000 1.277 98 A HN 0.735 nan 8.150 nan 0.000 0.413 99 I N 0.768 121.291 120.570 -0.078 0.000 2.769 99 I HA 0.731 4.901 4.170 0.000 0.000 0.298 99 I C -0.441 175.652 176.117 -0.041 0.000 1.128 99 I CA -0.250 61.013 61.300 -0.061 0.000 1.031 99 I CB 2.285 40.270 38.000 -0.025 0.000 1.235 99 I HN 1.026 nan 8.210 nan 0.000 0.423 100 S N 6.472 122.149 115.700 -0.039 0.000 2.548 100 S HA 0.837 5.307 4.470 0.000 0.000 0.286 100 S C -0.987 173.603 174.600 -0.016 0.000 1.098 100 S CA -0.825 57.359 58.200 -0.026 0.000 0.930 100 S CB 2.043 65.224 63.200 -0.032 0.000 1.070 100 S HN 0.590 nan 8.310 nan 0.000 0.480 101 M N 2.426 122.021 119.600 -0.007 0.000 2.386 101 M HA 0.565 5.045 4.480 0.000 0.000 0.293 101 M C -0.878 175.420 176.300 -0.003 0.000 1.120 101 M CA -0.304 54.996 55.300 -0.000 0.000 0.909 101 M CB 2.680 35.286 32.600 0.010 0.000 1.661 101 M HN 0.914 nan 8.290 nan 0.000 0.452 102 K N 2.072 122.470 120.400 -0.004 0.000 2.508 102 K HA 0.655 4.975 4.320 0.000 0.000 0.260 102 K C -1.600 174.999 176.600 -0.003 0.000 0.949 102 K CA -0.920 55.364 56.287 -0.005 0.000 0.834 102 K CB 1.989 34.484 32.500 -0.008 0.000 1.365 102 K HN 0.796 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667