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 1fd7_1_O 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 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.316 nan 4.420 nan 0.000 0.268 2 P C 0.005 177.311 177.300 0.011 0.000 1.208 2 P CA 0.064 63.174 63.100 0.017 0.000 0.777 2 P CB 0.441 32.158 31.700 0.028 0.000 0.875 3 Q N -0.499 119.304 119.800 0.005 0.000 2.281 3 Q HA 0.115 4.455 4.340 -0.000 0.000 0.215 3 Q C 0.307 176.306 176.000 -0.002 0.000 0.867 3 Q CA 0.413 56.217 55.803 0.001 0.000 0.940 3 Q CB 0.599 29.337 28.738 -0.000 0.000 1.111 3 Q HN 0.700 nan 8.270 nan 0.000 0.513 4 T N -3.541 111.011 114.554 -0.003 0.000 2.883 4 T HA 0.386 4.736 4.350 -0.000 0.000 0.301 4 T C 0.574 175.267 174.700 -0.013 0.000 1.158 4 T CA -0.808 61.286 62.100 -0.010 0.000 1.007 4 T CB 1.326 70.187 68.868 -0.013 0.000 1.186 4 T HN 0.066 nan 8.240 nan 0.000 0.499 5 I N 0.774 121.330 120.570 -0.024 0.000 2.394 5 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 5 I C 2.086 178.180 176.117 -0.037 0.000 1.136 5 I CA 1.516 62.794 61.300 -0.037 0.000 1.425 5 I CB -0.169 37.799 38.000 -0.053 0.000 1.079 5 I HN 0.861 nan 8.210 nan 0.000 0.425 6 T N 0.263 114.798 114.554 -0.031 0.000 2.777 6 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 6 T C 1.703 176.395 174.700 -0.013 0.000 1.040 6 T CA 1.682 63.764 62.100 -0.029 0.000 1.141 6 T CB -0.213 68.638 68.868 -0.029 0.000 0.868 6 T HN 0.522 nan 8.240 nan 0.000 0.444 7 E N 0.853 121.049 120.200 -0.006 0.000 2.077 7 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 7 E C 2.237 178.851 176.600 0.024 0.000 0.989 7 E CA 0.853 57.256 56.400 0.004 0.000 0.800 7 E CB -0.245 29.456 29.700 0.002 0.000 0.746 7 E HN 0.476 nan 8.360 nan 0.000 0.452 8 L N 0.359 121.602 121.223 0.033 0.000 2.056 8 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 8 L C 2.633 179.591 176.870 0.147 0.000 1.078 8 L CA 1.475 56.367 54.840 0.087 0.000 0.749 8 L CB -0.413 41.679 42.059 0.056 0.000 0.901 8 L HN 0.389 nan 8.230 nan 0.000 0.433 9 c N -0.499 118.129 118.600 0.045 0.000 2.425 9 c HA -0.144 4.426 4.570 -0.000 0.000 0.277 9 c C 3.019 177.163 174.090 0.090 0.000 1.280 9 c CA 1.451 57.787 56.329 0.011 0.000 1.744 9 c CB -0.813 41.650 42.510 -0.078 0.000 1.989 9 c HN 0.662 nan 8.230 nan 0.000 0.491 10 S N 0.100 115.832 115.700 0.054 0.000 2.469 10 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 10 S C 1.550 176.166 174.600 0.027 0.000 0.998 10 S CA 0.995 59.217 58.200 0.036 0.000 0.957 10 S CB -0.419 62.787 63.200 0.009 0.000 0.764 10 S HN 0.712 nan 8.310 nan 0.000 0.514 11 E N -0.548 119.669 120.200 0.029 0.000 2.427 11 E HA -0.015 4.334 4.350 -0.000 0.000 0.196 11 E C -0.625 175.780 176.600 -0.325 0.000 1.028 11 E CA 0.500 56.812 56.400 -0.148 0.000 0.864 11 E CB 0.170 29.733 29.700 -0.229 0.000 0.813 11 E HN 0.531 nan 8.360 nan 0.000 0.514 12 Y N 0.030 120.342 120.300 0.021 0.000 2.409 12 Y HA 0.355 4.905 4.550 -0.000 0.000 0.339 12 Y C 0.406 176.357 175.900 0.086 0.000 1.033 12 Y CA -1.118 57.027 58.100 0.076 0.000 1.094 12 Y CB 0.976 39.472 38.460 0.060 0.000 1.210 12 Y HN -0.291 nan 8.280 nan 0.000 0.456 13 R N 0.964 121.625 120.500 0.268 0.000 2.582 13 R HA 0.217 4.557 4.340 -0.000 0.000 0.271 13 R C -0.179 176.298 176.300 0.295 0.000 1.078 13 R CA -0.402 55.825 56.100 0.212 0.000 1.127 13 R CB -0.210 30.183 30.300 0.156 0.000 1.038 13 R HN 0.775 nan 8.270 nan 0.000 0.500 14 N N -1.181 117.645 118.700 0.211 0.000 2.740 14 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 14 N C -1.082 174.571 175.510 0.238 0.000 1.062 14 N CA 1.289 54.472 53.050 0.222 0.000 0.704 14 N CB -0.927 37.711 38.487 0.251 0.000 0.968 14 N HN 0.800 nan 8.380 nan 0.000 0.547 15 T N -2.979 111.647 114.554 0.120 0.000 2.930 15 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 15 T C -0.607 174.093 174.700 0.001 0.000 1.052 15 T CA -0.834 61.262 62.100 -0.007 0.000 1.017 15 T CB 2.960 71.725 68.868 -0.173 0.000 1.137 15 T HN 0.232 nan 8.240 nan 0.000 0.511 16 Q N 0.929 120.715 119.800 -0.023 0.000 2.352 16 Q HA 0.447 4.787 4.340 -0.000 0.000 0.270 16 Q C -1.869 174.098 176.000 -0.054 0.000 1.006 16 Q CA -0.923 54.854 55.803 -0.042 0.000 0.880 16 Q CB 1.909 30.633 28.738 -0.024 0.000 1.392 16 Q HN 0.689 nan 8.270 nan 0.000 0.401 17 I N 3.848 124.354 120.570 -0.106 0.000 2.342 17 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 17 I C -0.843 175.190 176.117 -0.140 0.000 1.010 17 I CA -0.244 61.005 61.300 -0.085 0.000 1.308 17 I CB 0.504 38.455 38.000 -0.082 0.000 1.400 17 I HN 0.672 nan 8.210 nan 0.000 0.488 18 Y N 3.870 124.115 120.300 -0.091 0.000 2.331 18 Y HA 0.228 4.777 4.550 -0.000 0.000 0.338 18 Y C 0.759 176.593 175.900 -0.110 0.000 0.976 18 Y CA -0.438 57.623 58.100 -0.065 0.000 1.137 18 Y CB 1.552 39.994 38.460 -0.031 0.000 1.172 18 Y HN 0.391 nan 8.280 nan 0.000 0.478 19 T N 5.839 120.411 114.554 0.030 0.000 2.875 19 T HA 0.204 4.554 4.350 -0.000 0.000 0.307 19 T C 1.401 176.079 174.700 -0.037 0.000 1.013 19 T CA -0.162 61.926 62.100 -0.021 0.000 0.970 19 T CB 0.000 68.850 68.868 -0.031 0.000 0.986 19 T HN 0.494 nan 8.240 nan 0.000 0.536 20 I N 2.135 122.633 120.570 -0.120 0.000 2.296 20 I HA 0.012 4.182 4.170 -0.000 0.000 0.242 20 I C 1.437 177.451 176.117 -0.171 0.000 1.087 20 I CA 0.587 61.737 61.300 -0.250 0.000 1.393 20 I CB -1.069 36.590 38.000 -0.570 0.000 1.093 20 I HN 0.608 nan 8.210 nan 0.000 0.421 21 N N 2.390 121.018 118.700 -0.121 0.000 2.688 21 N HA -0.222 4.518 4.740 -0.000 0.000 0.258 21 N C -0.763 174.725 175.510 -0.037 0.000 1.016 21 N CA 0.857 53.871 53.050 -0.059 0.000 0.747 21 N CB -0.808 37.657 38.487 -0.037 0.000 0.895 21 N HN 0.590 nan 8.380 nan 0.000 0.543 22 D N -0.990 119.394 120.400 -0.027 0.000 2.683 22 D HA 0.266 4.906 4.640 -0.000 0.000 0.246 22 D C -0.896 175.508 176.300 0.175 0.000 1.238 22 D CA -0.553 53.484 54.000 0.061 0.000 0.759 22 D CB 0.782 41.630 40.800 0.081 0.000 1.349 22 D HN 0.382 nan 8.370 nan 0.000 0.426 23 K N 0.988 121.498 120.400 0.183 0.000 2.180 23 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 23 K C 0.171 176.980 176.600 0.347 0.000 1.014 23 K CA -0.559 55.850 56.287 0.204 0.000 0.913 23 K CB 0.740 33.289 32.500 0.082 0.000 1.008 23 K HN 0.370 nan 8.250 nan 0.000 0.490 24 I N 2.623 123.339 120.570 0.242 0.000 2.556 24 I HA -0.087 4.083 4.170 -0.000 0.000 0.284 24 I C 1.179 177.370 176.117 0.123 0.000 1.114 24 I CA -0.312 61.007 61.300 0.033 0.000 1.418 24 I CB 0.827 38.891 38.000 0.107 0.000 1.394 24 I HN 0.668 nan 8.210 nan 0.000 0.552 25 L N 6.240 127.469 121.223 0.010 0.000 2.049 25 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 25 L C 1.041 177.990 176.870 0.132 0.000 1.074 25 L CA 1.371 56.264 54.840 0.088 0.000 0.749 25 L CB 0.009 42.093 42.059 0.041 0.000 0.907 25 L HN 0.765 nan 8.230 nan 0.000 0.439 26 S N -2.336 113.352 115.700 -0.020 0.000 2.599 26 S HA 0.502 4.972 4.470 -0.000 0.000 0.294 26 S C -1.192 173.268 174.600 -0.235 0.000 1.094 26 S CA -0.581 57.555 58.200 -0.106 0.000 0.931 26 S CB 1.621 64.752 63.200 -0.115 0.000 1.093 26 S HN 0.174 nan 8.310 nan 0.000 0.488 27 Y N 0.592 120.559 120.300 -0.555 0.000 2.373 27 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 27 Y C -1.146 174.564 175.900 -0.317 0.000 0.979 27 Y CA -0.181 57.620 58.100 -0.499 0.000 1.080 27 Y CB 1.982 39.948 38.460 -0.823 0.000 1.190 27 Y HN 0.866 nan 8.280 nan 0.000 0.446 28 T N 6.373 120.438 114.554 -0.816 0.000 2.861 28 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 28 T C -1.531 172.735 174.700 -0.724 0.000 1.003 28 T CA -0.803 60.947 62.100 -0.583 0.000 0.977 28 T CB 1.558 70.237 68.868 -0.315 0.000 0.996 28 T HN 0.682 nan 8.240 nan 0.000 0.448 29 E N 1.642 121.555 120.200 -0.478 0.000 2.275 29 E HA 0.551 4.901 4.350 -0.000 0.000 0.270 29 E C -1.428 175.084 176.600 -0.146 0.000 0.882 29 E CA -0.579 55.634 56.400 -0.311 0.000 0.758 29 E CB 1.631 31.224 29.700 -0.179 0.000 1.195 29 E HN 0.527 nan 8.360 nan 0.000 0.419 30 S N 4.141 119.778 115.700 -0.105 0.000 2.500 30 S HA 0.399 4.869 4.470 -0.000 0.000 0.301 30 S C 0.170 174.748 174.600 -0.037 0.000 1.092 30 S CA -0.665 57.496 58.200 -0.064 0.000 1.030 30 S CB 0.877 64.037 63.200 -0.066 0.000 1.031 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.518 123.103 119.600 -0.024 0.000 2.484 31 M HA 0.587 5.066 4.480 -0.000 0.000 0.307 31 M C 0.333 176.625 176.300 -0.013 0.000 1.149 31 M CA -0.596 54.696 55.300 -0.013 0.000 0.972 31 M CB 0.319 32.915 32.600 -0.006 0.000 1.400 31 M HN 0.466 nan 8.290 nan 0.000 0.508 32 A N 1.564 124.373 122.820 -0.018 0.000 2.440 32 A HA 0.633 4.953 4.320 -0.000 0.000 0.251 32 A C 0.812 178.388 177.584 -0.013 0.000 1.089 32 A CA -0.087 51.941 52.037 -0.016 0.000 0.779 32 A CB -0.109 18.880 19.000 -0.020 0.000 1.022 32 A HN 0.603 nan 8.150 nan 0.000 0.492 33 G N 1.190 109.984 108.800 -0.010 0.000 2.305 33 G HA2 0.377 4.337 3.960 -0.000 0.000 0.243 33 G HA3 0.377 4.337 3.960 -0.000 0.000 0.243 33 G C 0.530 175.425 174.900 -0.008 0.000 1.288 33 G CA 0.172 45.267 45.100 -0.007 0.000 0.901 33 G HN 0.917 nan 8.290 nan 0.000 0.516 34 K N 0.472 120.869 120.400 -0.006 0.000 3.553 34 K HA -0.141 4.179 4.320 -0.000 0.000 0.303 34 K C 0.880 177.476 176.600 -0.007 0.000 1.327 34 K CA 1.237 57.521 56.287 -0.005 0.000 0.983 34 K CB -0.887 31.609 32.500 -0.006 0.000 1.275 34 K HN 0.625 nan 8.250 nan 0.000 0.453 35 R N 0.845 121.338 120.500 -0.011 0.000 2.698 35 R HA 0.125 4.465 4.340 -0.000 0.000 0.422 35 R C -0.676 175.612 176.300 -0.020 0.000 1.073 35 R CA -0.246 55.844 56.100 -0.016 0.000 1.054 35 R CB 0.482 30.768 30.300 -0.023 0.000 1.373 35 R HN 0.134 nan 8.270 nan 0.000 0.593 36 E N 2.502 122.695 120.200 -0.012 0.000 1.775 36 E HA 0.095 4.445 4.350 -0.000 0.000 0.266 36 E C 0.613 177.204 176.600 -0.015 0.000 1.191 36 E CA 0.229 56.621 56.400 -0.014 0.000 1.048 36 E CB 0.096 29.792 29.700 -0.006 0.000 1.081 36 E HN 0.301 nan 8.360 nan 0.000 0.434 37 M N -1.568 118.013 119.600 -0.031 0.000 2.779 37 M HA 0.680 5.160 4.480 -0.000 0.000 0.277 37 M C -1.263 174.992 176.300 -0.075 0.000 1.284 37 M CA -1.243 54.036 55.300 -0.034 0.000 0.801 37 M CB 1.572 34.157 32.600 -0.025 0.000 1.712 37 M HN -0.090 nan 8.290 nan 0.000 0.453 38 V N 1.657 121.524 119.914 -0.078 0.000 2.604 38 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 38 V C -0.837 175.174 176.094 -0.139 0.000 1.043 38 V CA -0.507 61.698 62.300 -0.159 0.000 0.888 38 V CB 2.094 33.867 31.823 -0.084 0.000 0.995 38 V HN 0.708 nan 8.190 nan 0.000 0.429 39 I N 5.867 126.301 120.570 -0.227 0.000 2.509 39 I HA 0.615 4.785 4.170 -0.000 0.000 0.293 39 I C -0.565 175.441 176.117 -0.185 0.000 1.020 39 I CA -0.631 60.577 61.300 -0.153 0.000 1.088 39 I CB 1.942 39.855 38.000 -0.145 0.000 1.267 39 I HN 0.576 nan 8.210 nan 0.000 0.430 40 I N 2.119 122.631 120.570 -0.097 0.000 2.689 40 I HA 0.823 4.993 4.170 -0.000 0.000 0.299 40 I C -0.354 175.639 176.117 -0.206 0.000 1.059 40 I CA -0.399 60.811 61.300 -0.150 0.000 1.055 40 I CB 2.364 40.297 38.000 -0.110 0.000 1.243 40 I HN 0.588 nan 8.210 nan 0.000 0.425 41 T N 0.699 115.060 114.554 -0.320 0.000 2.906 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 41 T C -0.940 173.478 174.700 -0.470 0.000 1.075 41 T CA -0.541 61.387 62.100 -0.286 0.000 1.005 41 T CB 1.764 70.543 68.868 -0.147 0.000 1.136 41 T HN 0.462 nan 8.240 nan 0.000 0.498 42 F N 0.263 120.240 119.950 0.045 0.000 2.598 42 F HA 0.536 5.063 4.527 -0.000 0.000 0.327 42 F C 1.615 177.439 175.800 0.040 0.000 1.057 42 F CA -1.373 56.668 58.000 0.068 0.000 0.957 42 F CB 2.004 41.062 39.000 0.096 0.000 1.278 42 F HN 0.620 nan 8.300 nan 0.000 0.484 43 K N -0.321 120.228 120.400 0.249 0.000 2.280 43 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 43 K C 1.880 178.553 176.600 0.121 0.000 1.047 43 K CA 1.492 57.864 56.287 0.142 0.000 0.942 43 K CB -0.373 32.195 32.500 0.113 0.000 0.739 43 K HN 0.643 nan 8.250 nan 0.000 0.457 44 S N 0.332 116.121 115.700 0.149 0.000 2.419 44 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 44 S C 1.715 176.363 174.600 0.080 0.000 1.019 44 S CA 1.105 59.368 58.200 0.105 0.000 0.982 44 S CB -0.463 62.806 63.200 0.114 0.000 0.789 44 S HN 0.556 nan 8.310 nan 0.000 0.490 45 G N -0.262 108.585 108.800 0.079 0.000 2.192 45 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.193 45 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.193 45 G C -0.225 174.664 174.900 -0.018 0.000 0.999 45 G CA 0.012 45.128 45.100 0.027 0.000 0.659 45 G HN 0.572 nan 8.290 nan 0.000 0.503 46 E N 1.213 121.410 120.200 -0.004 0.000 2.373 46 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 46 E C 0.116 176.530 176.600 -0.310 0.000 1.032 46 E CA 0.613 56.901 56.400 -0.187 0.000 0.889 46 E CB 0.699 30.375 29.700 -0.040 0.000 0.984 46 E HN 0.158 nan 8.360 nan 0.000 0.425 47 T N 3.506 117.701 114.554 -0.599 0.000 2.861 47 T HA 0.618 4.968 4.350 -0.000 0.000 0.287 47 T C -1.179 173.052 174.700 -0.783 0.000 1.003 47 T CA -0.498 61.305 62.100 -0.495 0.000 0.977 47 T CB 0.310 69.019 68.868 -0.266 0.000 0.996 47 T HN 0.220 nan 8.240 nan 0.000 0.448 48 F N 1.689 121.618 119.950 -0.036 0.000 2.599 48 F HA 0.573 5.099 4.527 -0.000 0.000 0.311 48 F C 0.055 175.843 175.800 -0.020 0.000 1.076 48 F CA -1.050 56.941 58.000 -0.016 0.000 0.937 48 F CB 2.132 41.143 39.000 0.018 0.000 1.282 48 F HN 0.512 nan 8.300 nan 0.000 0.460 49 Q N 0.164 120.087 119.800 0.205 0.000 2.458 49 Q HA 0.856 5.196 4.340 -0.000 0.000 0.282 49 Q C -1.971 174.107 176.000 0.130 0.000 1.106 49 Q CA -1.169 54.699 55.803 0.110 0.000 0.814 49 Q CB 2.537 31.315 28.738 0.067 0.000 1.425 49 Q HN 0.406 nan 8.270 nan 0.000 0.437 50 V N 1.955 121.918 119.914 0.082 0.000 2.350 50 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 50 V C -0.103 176.038 176.094 0.078 0.000 1.028 50 V CA -0.517 61.837 62.300 0.090 0.000 0.860 50 V CB 0.959 32.817 31.823 0.058 0.000 0.990 50 V HN 0.760 nan 8.190 nan 0.000 0.453 51 E N 2.537 122.806 120.200 0.116 0.000 2.409 51 E HA 0.211 4.561 4.350 -0.000 0.000 0.257 51 E C -0.379 176.275 176.600 0.090 0.000 1.150 51 E CA -0.474 55.989 56.400 0.105 0.000 0.942 51 E CB 0.956 30.743 29.700 0.145 0.000 0.979 51 E HN 0.473 nan 8.360 nan 0.000 0.447 52 V N 3.452 123.411 119.914 0.074 0.000 2.673 52 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 52 V C -2.025 174.148 176.094 0.132 0.000 1.046 52 V CA -1.076 61.261 62.300 0.062 0.000 1.126 52 V CB 0.054 31.898 31.823 0.036 0.000 0.934 52 V HN 0.595 nan 8.190 nan 0.000 0.487 53 P HA 0.353 nan 4.420 nan 0.000 0.267 53 P C 0.249 177.676 177.300 0.211 0.000 1.205 53 P CA 0.591 63.767 63.100 0.126 0.000 0.765 53 P CB 0.669 32.370 31.700 0.002 0.000 0.828 54 G N 0.440 109.454 108.800 0.358 0.000 2.731 54 G HA2 0.325 4.285 3.960 -0.000 0.000 0.309 54 G HA3 0.325 4.285 3.960 -0.000 0.000 0.309 54 G C 0.724 175.630 174.900 0.010 0.000 1.273 54 G CA -0.218 44.932 45.100 0.083 0.000 0.798 54 G HN 0.293 nan 8.290 nan 0.000 0.509 55 S N -0.002 115.668 115.700 -0.050 0.000 2.419 55 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 55 S C 2.006 176.538 174.600 -0.112 0.000 1.016 55 S CA 1.892 60.057 58.200 -0.059 0.000 0.974 55 S CB -0.242 62.927 63.200 -0.051 0.000 0.786 55 S HN 0.738 nan 8.310 nan 0.000 0.492 56 Q N 1.644 121.302 119.800 -0.237 0.000 2.369 56 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 56 Q C -0.228 175.590 176.000 -0.303 0.000 0.963 56 Q CA 0.869 56.487 55.803 -0.308 0.000 0.894 56 Q CB -0.675 27.800 28.738 -0.438 0.000 0.965 56 Q HN 0.735 nan 8.270 nan 0.000 0.475 57 H N 1.129 120.159 119.070 -0.066 0.000 2.482 57 H HA 0.486 5.041 4.556 -0.000 0.000 0.344 57 H C 0.316 175.636 175.328 -0.014 0.000 1.151 57 H CA -0.647 55.375 56.048 -0.043 0.000 1.300 57 H CB 1.215 30.958 29.762 -0.033 0.000 1.494 57 H HN 0.273 nan 8.280 nan 0.000 0.542 58 I N -1.601 119.056 120.570 0.146 0.000 2.924 58 I HA 0.294 4.464 4.170 -0.000 0.000 0.316 58 I C 0.817 176.979 176.117 0.075 0.000 1.014 58 I CA -0.746 60.606 61.300 0.087 0.000 1.106 58 I CB 1.411 39.457 38.000 0.076 0.000 1.311 58 I HN 0.509 nan 8.210 nan 0.000 0.502 59 D N 1.317 121.748 120.400 0.051 0.000 2.149 59 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 59 D C 2.037 178.357 176.300 0.034 0.000 0.990 59 D CA 2.235 56.258 54.000 0.038 0.000 0.839 59 D CB 0.145 40.962 40.800 0.029 0.000 0.948 59 D HN 0.739 nan 8.370 nan 0.000 0.460 60 S N -0.891 114.834 115.700 0.041 0.000 2.474 60 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 60 S C 1.776 176.398 174.600 0.037 0.000 0.997 60 S CA 0.536 58.759 58.200 0.039 0.000 0.949 60 S CB -0.327 62.902 63.200 0.048 0.000 0.766 60 S HN 0.372 nan 8.310 nan 0.000 0.517 61 Q N 0.419 120.243 119.800 0.041 0.000 2.389 61 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 61 Q C 1.662 177.639 176.000 -0.039 0.000 0.944 61 Q CA 0.315 56.127 55.803 0.015 0.000 0.908 61 Q CB 0.033 28.794 28.738 0.038 0.000 1.002 61 Q HN 0.379 nan 8.270 nan 0.000 0.493 62 K N 1.399 121.784 120.400 -0.026 0.000 2.009 62 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 62 K C 1.773 178.353 176.600 -0.034 0.000 1.049 62 K CA 1.449 57.711 56.287 -0.041 0.000 0.929 62 K CB -0.184 32.307 32.500 -0.016 0.000 0.714 62 K HN 0.160 nan 8.250 nan 0.000 0.440 63 K N 0.405 120.797 120.400 -0.014 0.000 2.148 63 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 63 K C 2.179 178.774 176.600 -0.009 0.000 1.050 63 K CA 0.978 57.260 56.287 -0.008 0.000 0.942 63 K CB -0.106 32.395 32.500 0.001 0.000 0.724 63 K HN 0.137 nan 8.250 nan 0.000 0.446 64 A N 1.317 124.132 122.820 -0.008 0.000 1.930 64 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 64 A C 2.083 179.659 177.584 -0.014 0.000 1.175 64 A CA 1.178 53.213 52.037 -0.003 0.000 0.627 64 A CB -0.485 18.521 19.000 0.010 0.000 0.815 64 A HN 0.159 nan 8.150 nan 0.000 0.443 65 I N -0.270 120.273 120.570 -0.045 0.000 2.252 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 65 I C 2.386 178.485 176.117 -0.029 0.000 1.102 65 I CA 1.188 62.450 61.300 -0.063 0.000 1.385 65 I CB -0.245 37.661 38.000 -0.156 0.000 1.064 65 I HN 0.291 nan 8.210 nan 0.000 0.414 66 E N 0.496 120.681 120.200 -0.025 0.000 2.077 66 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 66 E C 2.134 178.738 176.600 0.007 0.000 0.989 66 E CA 0.922 57.319 56.400 -0.005 0.000 0.800 66 E CB -0.450 29.247 29.700 -0.004 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 R N 0.373 120.876 120.500 0.005 0.000 2.091 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 67 R C 2.312 178.622 176.300 0.017 0.000 1.136 67 R CA 1.648 57.754 56.100 0.010 0.000 0.959 67 R CB -0.193 30.112 30.300 0.007 0.000 0.856 67 R HN 0.073 nan 8.270 nan 0.000 0.437 68 M N 1.254 120.865 119.600 0.018 0.000 2.117 68 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 68 M C 1.642 177.972 176.300 0.049 0.000 1.065 68 M CA 1.847 57.164 55.300 0.028 0.000 1.114 68 M CB -0.024 32.592 32.600 0.027 0.000 1.361 68 M HN 0.021 nan 8.290 nan 0.000 0.408 69 K N -0.105 120.326 120.400 0.051 0.000 2.026 69 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 69 K C 1.671 178.327 176.600 0.093 0.000 1.048 69 K CA 1.630 57.969 56.287 0.087 0.000 0.929 69 K CB -0.480 32.064 32.500 0.073 0.000 0.713 69 K HN 0.352 nan 8.250 nan 0.000 0.439 70 D N 0.310 120.742 120.400 0.054 0.000 2.116 70 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 70 D C 1.906 178.221 176.300 0.025 0.000 0.998 70 D CA 1.504 55.523 54.000 0.033 0.000 0.836 70 D CB -0.570 40.241 40.800 0.019 0.000 0.951 70 D HN 0.155 nan 8.370 nan 0.000 0.449 71 T N 1.003 115.576 114.554 0.032 0.000 2.708 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 71 T C 2.209 176.935 174.700 0.043 0.000 1.037 71 T CA 0.545 62.662 62.100 0.029 0.000 1.146 71 T CB -0.288 68.596 68.868 0.027 0.000 0.865 71 T HN 0.127 nan 8.240 nan 0.000 0.435 72 L N 0.497 121.767 121.223 0.078 0.000 2.083 72 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 72 L C 2.848 179.763 176.870 0.076 0.000 1.083 72 L CA 1.373 56.287 54.840 0.124 0.000 0.752 72 L CB -0.522 41.652 42.059 0.191 0.000 0.899 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 R N 0.444 120.928 120.500 -0.028 0.000 2.070 73 R HA -0.202 4.137 4.340 -0.000 0.000 0.233 73 R C 2.329 178.536 176.300 -0.155 0.000 1.137 73 R CA 1.748 57.648 56.100 -0.333 0.000 0.945 73 R CB -0.267 29.844 30.300 -0.314 0.000 0.845 73 R HN 0.196 nan 8.270 nan 0.000 0.430 74 I N 0.851 121.380 120.570 -0.069 0.000 2.394 74 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 74 I C 1.682 177.782 176.117 -0.029 0.000 1.136 74 I CA 1.648 62.921 61.300 -0.046 0.000 1.425 74 I CB -0.196 37.786 38.000 -0.030 0.000 1.079 74 I HN 0.171 nan 8.210 nan 0.000 0.425 75 T N -0.261 114.295 114.554 0.004 0.000 2.708 75 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 75 T C 1.718 176.426 174.700 0.012 0.000 1.037 75 T CA 2.012 64.124 62.100 0.021 0.000 1.146 75 T CB -0.595 68.311 68.868 0.064 0.000 0.865 75 T HN 0.489 nan 8.240 nan 0.000 0.435 76 Y N 1.863 122.126 120.300 -0.062 0.000 2.097 76 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 76 Y C 2.011 177.864 175.900 -0.078 0.000 1.152 76 Y CA 1.258 59.316 58.100 -0.070 0.000 1.136 76 Y CB -0.617 37.765 38.460 -0.129 0.000 0.975 76 Y HN 0.120 nan 8.280 nan 0.000 0.498 77 L N -0.327 120.783 121.223 -0.187 0.000 2.131 77 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 77 L C 2.296 179.039 176.870 -0.211 0.000 1.092 77 L CA 1.898 56.608 54.840 -0.217 0.000 0.759 77 L CB -0.854 41.159 42.059 -0.077 0.000 0.903 77 L HN 0.435 nan 8.230 nan 0.000 0.435 78 T N -4.675 109.786 114.554 -0.155 0.000 3.107 78 T HA 0.062 4.412 4.350 -0.000 0.000 0.249 78 T C 0.651 175.279 174.700 -0.120 0.000 1.096 78 T CA -0.133 61.901 62.100 -0.110 0.000 1.012 78 T CB 0.006 68.835 68.868 -0.064 0.000 0.977 78 T HN 0.381 nan 8.240 nan 0.000 0.527 79 E N 0.740 120.833 120.200 -0.177 0.000 2.513 79 E HA -0.138 4.212 4.350 -0.000 0.000 0.257 79 E C -0.784 175.784 176.600 -0.054 0.000 1.098 79 E CA 0.392 56.710 56.400 -0.136 0.000 0.752 79 E CB -2.327 27.302 29.700 -0.119 0.000 1.324 79 E HN 0.508 nan 8.360 nan 0.000 0.403 80 T N 1.330 115.866 114.554 -0.031 0.000 2.851 80 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 80 T C 0.475 175.197 174.700 0.035 0.000 0.977 80 T CA -0.168 61.932 62.100 0.001 0.000 1.126 80 T CB 0.823 69.692 68.868 0.002 0.000 0.916 80 T HN 0.050 nan 8.240 nan 0.000 0.529 81 K N 2.986 123.405 120.400 0.032 0.000 2.298 81 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 81 K C -0.033 176.597 176.600 0.050 0.000 1.032 81 K CA -0.622 55.695 56.287 0.051 0.000 0.958 81 K CB 0.567 33.084 32.500 0.028 0.000 0.978 81 K HN 0.356 nan 8.250 nan 0.000 0.472 82 I N 2.817 123.432 120.570 0.076 0.000 2.428 82 I HA -0.033 4.137 4.170 -0.000 0.000 0.289 82 I C 1.226 177.327 176.117 -0.026 0.000 1.019 82 I CA 0.039 61.365 61.300 0.043 0.000 1.351 82 I CB 1.165 39.223 38.000 0.097 0.000 1.412 82 I HN 0.709 nan 8.210 nan 0.000 0.513 83 D N 5.298 125.679 120.400 -0.033 0.000 2.278 83 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 83 D C 0.236 176.492 176.300 -0.073 0.000 1.020 83 D CA 1.469 55.441 54.000 -0.047 0.000 0.922 83 D CB 0.577 41.357 40.800 -0.033 0.000 1.051 83 D HN 0.465 nan 8.370 nan 0.000 0.452 84 K N -0.484 119.875 120.400 -0.069 0.000 2.340 84 K HA 0.627 4.947 4.320 -0.000 0.000 0.244 84 K C -1.014 175.521 176.600 -0.109 0.000 0.973 84 K CA -0.749 55.489 56.287 -0.082 0.000 0.828 84 K CB 2.611 35.073 32.500 -0.064 0.000 1.226 84 K HN 0.019 nan 8.250 nan 0.000 0.437 85 L N 1.125 122.266 121.223 -0.136 0.000 2.385 85 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 85 L C -0.947 175.827 176.870 -0.159 0.000 0.990 85 L CA -1.019 53.698 54.840 -0.204 0.000 0.821 85 L CB 2.016 43.817 42.059 -0.429 0.000 1.279 85 L HN 0.701 nan 8.230 nan 0.000 0.412 86 c N 5.426 123.912 118.600 -0.190 0.000 2.246 86 c HA 0.726 5.296 4.570 -0.000 0.000 0.329 86 c C 0.133 174.045 174.090 -0.296 0.000 1.221 86 c CA -0.442 55.756 56.329 -0.218 0.000 1.697 86 c CB -0.380 41.968 42.510 -0.270 0.000 2.312 86 c HN 0.576 nan 8.230 nan 0.000 0.509 87 V N 4.449 124.247 119.914 -0.194 0.000 2.914 87 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 87 V C -0.756 175.298 176.094 -0.066 0.000 1.084 87 V CA -0.930 61.299 62.300 -0.117 0.000 0.963 87 V CB 1.655 33.524 31.823 0.076 0.000 1.025 87 V HN 0.885 nan 8.190 nan 0.000 0.432 88 W N 3.522 124.872 121.300 0.084 0.000 2.322 88 W HA 0.353 5.013 4.660 0.000 0.000 0.307 88 W C 0.479 177.070 176.519 0.121 0.000 1.220 88 W CA -0.160 57.237 57.345 0.086 0.000 1.210 88 W CB 1.482 30.977 29.460 0.059 0.000 1.223 88 W HN 1.005 nan 8.180 nan 0.000 0.511 89 N N 1.487 120.378 118.700 0.318 0.000 2.276 89 N HA -0.129 4.611 4.740 -0.000 0.000 0.212 89 N C 0.166 175.788 175.510 0.187 0.000 1.127 89 N CA -0.035 53.163 53.050 0.247 0.000 0.834 89 N CB -0.578 38.038 38.487 0.215 0.000 1.014 89 N HN 0.247 nan 8.380 nan 0.000 0.491 90 N N -0.023 118.789 118.700 0.185 0.000 2.279 90 N HA 0.082 4.822 4.740 -0.000 0.000 0.226 90 N C -0.506 175.051 175.510 0.079 0.000 1.126 90 N CA -0.041 53.076 53.050 0.112 0.000 0.846 90 N CB 0.395 38.934 38.487 0.087 0.000 1.050 90 N HN -0.011 nan 8.380 nan 0.000 0.502 91 K N -0.295 120.170 120.400 0.109 0.000 2.443 91 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 91 K C -0.979 175.671 176.600 0.083 0.000 0.972 91 K CA -0.388 55.947 56.287 0.080 0.000 0.833 91 K CB 1.978 34.533 32.500 0.091 0.000 1.317 91 K HN -0.068 nan 8.250 nan 0.000 0.441 92 T N 2.977 117.561 114.554 0.051 0.000 3.031 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.305 92 T C -2.375 172.333 174.700 0.012 0.000 0.985 92 T CA -1.135 60.983 62.100 0.030 0.000 1.008 92 T CB 1.639 70.517 68.868 0.016 0.000 1.005 92 T HN 0.366 nan 8.240 nan 0.000 0.444 93 P HA 0.201 nan 4.420 nan 0.000 0.273 93 P C -0.080 177.264 177.300 0.074 0.000 1.250 93 P CA -0.531 62.563 63.100 -0.010 0.000 0.793 93 P CB 0.563 32.224 31.700 -0.065 0.000 1.011 94 N N -0.548 118.219 118.700 0.111 0.000 2.345 94 N HA 0.075 4.815 4.740 -0.000 0.000 0.243 94 N C 0.123 175.840 175.510 0.345 0.000 1.246 94 N CA 0.228 53.442 53.050 0.273 0.000 0.863 94 N CB 0.198 38.927 38.487 0.403 0.000 1.096 94 N HN 0.333 nan 8.380 nan 0.000 0.446 95 S N 2.153 118.061 115.700 0.347 0.000 2.442 95 S HA 0.347 4.817 4.470 -0.000 0.000 0.297 95 S C -0.120 174.693 174.600 0.355 0.000 1.131 95 S CA -0.843 57.573 58.200 0.359 0.000 1.092 95 S CB 0.311 63.745 63.200 0.392 0.000 0.998 95 S HN 0.318 nan 8.310 nan 0.000 0.478 96 I N 4.699 125.407 120.570 0.230 0.000 2.533 96 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 96 I C 1.151 177.307 176.117 0.066 0.000 1.109 96 I CA -0.165 61.171 61.300 0.060 0.000 1.412 96 I CB 1.114 39.126 38.000 0.020 0.000 1.396 96 I HN 0.859 nan 8.210 nan 0.000 0.543 97 A N 5.347 128.008 122.820 -0.265 0.000 2.108 97 A HA 0.734 5.054 4.320 -0.000 0.000 0.206 97 A C 0.760 178.161 177.584 -0.305 0.000 1.212 97 A CA 0.656 52.384 52.037 -0.515 0.000 0.843 97 A CB 0.333 18.473 19.000 -1.434 0.000 0.902 97 A HN 0.769 nan 8.150 nan 0.000 0.477 98 A N -1.029 121.639 122.820 -0.254 0.000 2.608 98 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 98 A C -1.362 176.142 177.584 -0.134 0.000 1.066 98 A CA -0.180 51.757 52.037 -0.167 0.000 0.676 98 A CB 0.522 19.413 19.000 -0.182 0.000 1.277 98 A HN 0.796 nan 8.150 nan 0.000 0.413 99 I N 0.722 121.241 120.570 -0.086 0.000 2.865 99 I HA 0.768 4.938 4.170 -0.000 0.000 0.302 99 I C -0.415 175.674 176.117 -0.047 0.000 1.140 99 I CA -0.278 60.982 61.300 -0.067 0.000 1.021 99 I CB 2.326 40.307 38.000 -0.031 0.000 1.233 99 I HN 1.052 nan 8.210 nan 0.000 0.427 100 S N 6.360 122.034 115.700 -0.043 0.000 2.570 100 S HA 0.848 5.318 4.470 -0.000 0.000 0.286 100 S C -0.978 173.610 174.600 -0.020 0.000 1.099 100 S CA -0.824 57.358 58.200 -0.030 0.000 0.913 100 S CB 2.045 65.224 63.200 -0.035 0.000 1.085 100 S HN 0.618 nan 8.310 nan 0.000 0.480 101 M N 2.215 121.807 119.600 -0.012 0.000 2.378 101 M HA 0.518 4.998 4.480 -0.000 0.000 0.289 101 M C -1.082 175.214 176.300 -0.007 0.000 1.136 101 M CA -0.412 54.885 55.300 -0.005 0.000 0.917 101 M CB 2.833 35.436 32.600 0.006 0.000 1.669 101 M HN 0.879 nan 8.290 nan 0.000 0.461 102 K N 1.522 121.918 120.400 -0.007 0.000 2.426 102 K HA 0.780 5.100 4.320 -0.000 0.000 0.251 102 K C -0.751 175.846 176.600 -0.005 0.000 0.941 102 K CA -0.859 55.424 56.287 -0.007 0.000 0.808 102 K CB 1.888 34.382 32.500 -0.010 0.000 1.265 102 K HN 0.753 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.697 118.700 -0.005 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