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 1x1x_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFRAAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.598 176.600 -0.004 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 2 K N 2.007 122.402 120.400 -0.009 0.000 2.450 2 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 2 K C -1.072 175.514 176.600 -0.022 0.000 0.953 2 K CA -0.469 55.814 56.287 -0.007 0.000 0.844 2 K CB 1.418 33.914 32.500 -0.006 0.000 1.103 2 K HN 0.636 nan 8.250 nan 0.000 0.429 3 A N 3.829 126.633 122.820 -0.027 0.000 2.276 3 A HA 0.531 4.851 4.320 -0.000 0.000 0.316 3 A C -0.844 176.686 177.584 -0.091 0.000 1.229 3 A CA -0.621 51.382 52.037 -0.057 0.000 0.851 3 A CB 1.106 20.079 19.000 -0.045 0.000 1.165 3 A HN 0.456 nan 8.150 nan 0.000 0.513 4 V N 3.885 123.739 119.914 -0.100 0.000 2.513 4 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 4 V C -0.340 175.650 176.094 -0.174 0.000 1.035 4 V CA -0.284 61.950 62.300 -0.109 0.000 0.889 4 V CB 1.612 33.396 31.823 -0.065 0.000 0.988 4 V HN 0.760 nan 8.190 nan 0.000 0.440 5 I N 3.755 124.190 120.570 -0.226 0.000 2.439 5 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 5 I C -0.484 175.524 176.117 -0.181 0.000 1.021 5 I CA -0.435 60.660 61.300 -0.341 0.000 1.091 5 I CB 1.800 39.300 38.000 -0.833 0.000 1.242 5 I HN 0.590 nan 8.210 nan 0.000 0.439 6 N N 4.678 123.311 118.700 -0.110 0.000 2.602 6 N HA 0.180 4.920 4.740 -0.000 0.000 0.238 6 N C 1.393 176.909 175.510 0.009 0.000 1.084 6 N CA -0.110 52.927 53.050 -0.022 0.000 0.952 6 N CB 1.418 39.893 38.487 -0.020 0.000 1.244 6 N HN 0.838 nan 8.380 nan 0.000 0.512 7 G N 1.979 110.840 108.800 0.102 0.000 2.597 7 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 7 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 7 G C 1.242 176.190 174.900 0.080 0.000 1.135 7 G CA 1.227 46.430 45.100 0.171 0.000 0.759 7 G HN 0.530 nan 8.290 nan 0.000 0.595 8 E N 0.648 120.881 120.200 0.054 0.000 2.204 8 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 8 E C 2.331 178.939 176.600 0.015 0.000 0.990 8 E CA 1.135 57.552 56.400 0.029 0.000 0.821 8 E CB -0.458 29.256 29.700 0.023 0.000 0.750 8 E HN 0.610 nan 8.360 nan 0.000 0.477 9 Q N -0.013 119.791 119.800 0.008 0.000 2.432 9 Q HA 0.060 4.400 4.340 -0.000 0.000 0.205 9 Q C -0.041 175.954 176.000 -0.008 0.000 0.945 9 Q CA 0.087 55.887 55.803 -0.004 0.000 0.924 9 Q CB 0.268 28.997 28.738 -0.014 0.000 1.016 9 Q HN 0.266 nan 8.270 nan 0.000 0.503 10 I N 1.887 122.456 120.570 -0.003 0.000 2.421 10 I HA -0.003 4.167 4.170 -0.000 0.000 0.291 10 I C 1.074 177.193 176.117 0.004 0.000 1.089 10 I CA 0.529 61.827 61.300 -0.003 0.000 1.354 10 I CB 0.703 38.709 38.000 0.010 0.000 1.413 10 I HN 0.149 nan 8.210 nan 0.000 0.513 11 R N 3.607 124.109 120.500 0.003 0.000 2.225 11 R HA 0.142 4.482 4.340 -0.000 0.000 0.194 11 R C 0.564 176.870 176.300 0.010 0.000 0.957 11 R CA 0.358 56.461 56.100 0.005 0.000 1.042 11 R CB 0.124 30.426 30.300 0.005 0.000 1.004 11 R HN 0.715 nan 8.270 nan 0.000 0.509 12 S N -0.877 114.833 115.700 0.016 0.000 2.651 12 S HA 0.262 4.732 4.470 -0.000 0.000 0.279 12 S C 0.632 175.255 174.600 0.039 0.000 1.148 12 S CA -0.823 57.393 58.200 0.027 0.000 0.837 12 S CB 1.356 64.574 63.200 0.029 0.000 1.138 12 S HN -0.051 nan 8.310 nan 0.000 0.478 13 I N 1.678 122.282 120.570 0.057 0.000 2.567 13 I HA -0.045 4.125 4.170 -0.000 0.000 0.257 13 I C 2.268 178.460 176.117 0.125 0.000 1.184 13 I CA 1.897 63.246 61.300 0.083 0.000 1.451 13 I CB -0.588 37.481 38.000 0.115 0.000 1.089 13 I HN 0.843 nan 8.210 nan 0.000 0.441 14 S N 0.275 116.038 115.700 0.106 0.000 2.355 14 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 14 S C 1.839 176.496 174.600 0.095 0.000 1.031 14 S CA 1.697 59.965 58.200 0.113 0.000 0.993 14 S CB -0.480 62.759 63.200 0.066 0.000 0.859 14 S HN 0.544 nan 8.310 nan 0.000 0.453 15 D N 1.171 121.601 120.400 0.050 0.000 2.123 15 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 15 D C 1.941 178.244 176.300 0.005 0.000 0.992 15 D CA 0.937 54.951 54.000 0.024 0.000 0.833 15 D CB -0.610 40.192 40.800 0.004 0.000 0.954 15 D HN 0.349 nan 8.370 nan 0.000 0.455 16 L N 0.984 122.198 121.223 -0.016 0.000 2.012 16 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 16 L C 2.180 179.000 176.870 -0.083 0.000 1.073 16 L CA 1.877 56.658 54.840 -0.098 0.000 0.748 16 L CB -0.737 41.252 42.059 -0.117 0.000 0.891 16 L HN 0.135 nan 8.230 nan 0.000 0.431 17 H N -0.753 118.373 119.070 0.093 0.000 2.423 17 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 17 H C 2.210 177.643 175.328 0.176 0.000 1.075 17 H CA 1.630 57.795 56.048 0.195 0.000 1.342 17 H CB 0.118 29.997 29.762 0.194 0.000 1.395 17 H HN 0.574 nan 8.280 nan 0.000 0.530 18 Q N -0.455 119.461 119.800 0.194 0.000 2.123 18 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 18 Q C 2.140 178.157 176.000 0.028 0.000 0.966 18 Q CA 1.504 57.372 55.803 0.108 0.000 0.845 18 Q CB 0.166 28.945 28.738 0.068 0.000 0.907 18 Q HN 0.318 nan 8.270 nan 0.000 0.439 19 T N 1.321 115.868 114.554 -0.011 0.000 2.777 19 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 19 T C 1.815 176.464 174.700 -0.085 0.000 1.040 19 T CA 0.775 62.834 62.100 -0.067 0.000 1.141 19 T CB -0.096 68.700 68.868 -0.120 0.000 0.868 19 T HN 0.174 nan 8.240 nan 0.000 0.444 20 L N 0.633 121.813 121.223 -0.072 0.000 2.093 20 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 20 L C 2.692 179.460 176.870 -0.171 0.000 1.085 20 L CA 1.206 55.996 54.840 -0.083 0.000 0.755 20 L CB -0.450 41.609 42.059 0.000 0.000 0.904 20 L HN 0.223 nan 8.230 nan 0.000 0.435 21 K N 0.761 121.046 120.400 -0.191 0.000 2.032 21 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 21 K C 2.245 178.735 176.600 -0.182 0.000 1.048 21 K CA 1.941 58.050 56.287 -0.297 0.000 0.927 21 K CB 0.057 32.491 32.500 -0.110 0.000 0.712 21 K HN -0.042 nan 8.250 nan 0.000 0.441 22 K N 0.900 121.238 120.400 -0.103 0.000 2.076 22 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 22 K C 1.858 178.415 176.600 -0.071 0.000 1.051 22 K CA 1.493 57.736 56.287 -0.074 0.000 0.949 22 K CB -0.022 32.447 32.500 -0.051 0.000 0.726 22 K HN 0.105 nan 8.250 nan 0.000 0.443 23 E N 0.367 120.520 120.200 -0.079 0.000 2.153 23 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 23 E C 1.447 178.013 176.600 -0.057 0.000 0.988 23 E CA 1.037 57.395 56.400 -0.069 0.000 0.811 23 E CB 0.036 29.685 29.700 -0.084 0.000 0.746 23 E HN 0.370 nan 8.360 nan 0.000 0.466 24 L N -0.091 121.088 121.223 -0.073 0.000 2.700 24 L HA 0.311 4.651 4.340 -0.000 0.000 0.234 24 L C 0.524 177.370 176.870 -0.039 0.000 1.156 24 L CA -0.114 54.692 54.840 -0.056 0.000 0.946 24 L CB 0.022 42.043 42.059 -0.064 0.000 1.216 24 L HN -0.092 nan 8.230 nan 0.000 0.493 25 A N 1.047 123.840 122.820 -0.045 0.000 2.415 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.292 25 A C 0.320 177.947 177.584 0.071 0.000 1.452 25 A CA 0.568 52.610 52.037 0.008 0.000 0.750 25 A CB -2.087 16.937 19.000 0.039 0.000 1.099 25 A HN 0.375 nan 8.150 nan 0.000 0.391 26 L N 0.985 122.107 121.223 -0.168 0.000 2.456 26 L HA 0.415 4.755 4.340 -0.000 0.000 0.257 26 L C -1.217 175.289 176.870 -0.606 0.000 1.162 26 L CA -2.054 52.491 54.840 -0.492 0.000 0.808 26 L CB 0.278 41.867 42.059 -0.784 0.000 1.136 26 L HN 0.369 nan 8.230 nan 0.000 0.466 27 P HA -0.005 nan 4.420 nan 0.000 0.269 27 P C -0.419 176.449 177.300 -0.720 0.000 1.215 27 P CA -0.231 62.107 63.100 -1.269 0.000 0.780 27 P CB 0.517 30.727 31.700 -2.483 0.000 0.898 28 E N 1.638 121.585 120.200 -0.423 0.000 2.265 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 28 E C 1.487 178.021 176.600 -0.109 0.000 0.996 28 E CA 1.593 57.888 56.400 -0.176 0.000 0.832 28 E CB -1.369 28.300 29.700 -0.052 0.000 0.756 28 E HN 0.637 nan 8.360 nan 0.000 0.491 29 Y N -1.135 119.119 120.300 -0.077 0.000 2.490 29 Y HA 0.174 4.724 4.550 -0.000 0.000 0.281 29 Y C 0.263 176.125 175.900 -0.063 0.000 1.174 29 Y CA -1.478 56.583 58.100 -0.065 0.000 1.295 29 Y CB -1.176 37.243 38.460 -0.069 0.000 1.062 29 Y HN -0.038 nan 8.280 nan 0.000 0.522 30 Y N 3.184 123.305 120.300 -0.299 0.000 2.921 30 Y HA 0.038 4.588 4.550 -0.000 0.000 0.366 30 Y C 1.631 177.486 175.900 -0.075 0.000 1.280 30 Y CA 0.280 58.247 58.100 -0.221 0.000 1.630 30 Y CB 0.602 38.894 38.460 -0.281 0.000 1.151 30 Y HN 0.358 nan 8.280 nan 0.000 0.552 31 G N 3.842 112.386 108.800 -0.426 0.000 2.559 31 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 31 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 31 G C 0.300 174.783 174.900 -0.694 0.000 1.126 31 G CA 0.487 45.325 45.100 -0.437 0.000 0.778 31 G HN 0.922 nan 8.290 nan 0.000 0.543 32 E N -0.556 118.805 120.200 -1.398 0.000 2.271 32 E HA -0.228 4.122 4.350 -0.000 0.000 0.223 32 E C -0.287 175.593 176.600 -1.201 0.000 1.223 32 E CA 0.642 56.316 56.400 -1.210 0.000 0.704 32 E CB -1.757 27.642 29.700 -0.501 0.000 1.194 32 E HN 0.872 nan 8.360 nan 0.000 0.375 33 N N -1.967 116.134 118.700 -0.999 0.000 2.708 33 N HA 0.342 5.082 4.740 -0.000 0.000 0.257 33 N C 0.413 175.851 175.510 -0.120 0.000 1.373 33 N CA -0.945 51.814 53.050 -0.485 0.000 0.843 33 N CB 0.456 38.786 38.487 -0.262 0.000 1.503 33 N HN -0.070 nan 8.380 nan 0.000 0.504 34 L N -0.479 120.790 121.223 0.077 0.000 2.081 34 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 34 L C 0.929 177.890 176.870 0.152 0.000 1.080 34 L CA 1.592 56.534 54.840 0.170 0.000 0.754 34 L CB -0.455 41.686 42.059 0.138 0.000 0.893 34 L HN 0.665 nan 8.230 nan 0.000 0.433 35 D N -0.022 120.427 120.400 0.081 0.000 2.149 35 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 35 D C 2.228 178.622 176.300 0.157 0.000 0.972 35 D CA 1.390 55.459 54.000 0.115 0.000 0.835 35 D CB 0.158 40.989 40.800 0.051 0.000 0.966 35 D HN 0.324 nan 8.370 nan 0.000 0.476 36 A N 1.170 124.021 122.820 0.052 0.000 1.898 36 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 36 A C 2.169 179.891 177.584 0.231 0.000 1.181 36 A CA 0.806 52.871 52.037 0.046 0.000 0.620 36 A CB -0.621 18.223 19.000 -0.260 0.000 0.819 36 A HN 0.197 nan 8.150 nan 0.000 0.442 37 L N -0.749 120.644 121.223 0.283 0.000 2.046 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 37 L C 2.276 179.258 176.870 0.188 0.000 1.077 37 L CA 2.076 57.115 54.840 0.332 0.000 0.747 37 L CB -0.704 41.563 42.059 0.347 0.000 0.896 37 L HN 0.704 nan 8.230 nan 0.000 0.432 38 W N 0.454 121.786 121.300 0.053 0.000 2.354 38 W HA -0.287 4.373 4.660 0.000 0.000 0.315 38 W C 2.140 178.692 176.519 0.055 0.000 1.206 38 W CA 1.889 59.251 57.345 0.028 0.000 1.290 38 W CB -0.360 29.122 29.460 0.035 0.000 1.152 38 W HN 0.399 nan 8.180 nan 0.000 0.489 39 D N 0.490 120.964 120.400 0.123 0.000 2.123 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 39 D C 2.321 178.624 176.300 0.004 0.000 0.992 39 D CA 2.551 56.575 54.000 0.040 0.000 0.833 39 D CB -0.493 40.402 40.800 0.157 0.000 0.954 39 D HN 0.083 nan 8.370 nan 0.000 0.455 40 A N -0.013 122.833 122.820 0.043 0.000 1.898 40 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 40 A C 2.434 180.016 177.584 -0.003 0.000 1.181 40 A CA 0.996 53.058 52.037 0.040 0.000 0.620 40 A CB -0.730 18.234 19.000 -0.060 0.000 0.819 40 A HN 0.371 nan 8.150 nan 0.000 0.442 41 L N -0.246 120.899 121.223 -0.131 0.000 2.156 41 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 41 L C 2.493 179.287 176.870 -0.127 0.000 1.095 41 L CA 1.722 56.469 54.840 -0.155 0.000 0.770 41 L CB -0.533 41.361 42.059 -0.274 0.000 0.914 41 L HN 0.645 nan 8.230 nan 0.000 0.439 42 T N -4.889 109.466 114.554 -0.331 0.000 3.069 42 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 42 T C 1.091 175.729 174.700 -0.104 0.000 1.053 42 T CA 0.467 62.379 62.100 -0.314 0.000 0.964 42 T CB 0.693 69.142 68.868 -0.697 0.000 1.005 42 T HN 0.280 nan 8.240 nan 0.000 0.532 43 G N -0.634 108.159 108.800 -0.012 0.000 5.129 43 G HA2 0.358 4.318 3.960 -0.000 0.000 0.253 43 G HA3 0.358 4.318 3.960 -0.000 0.000 0.253 43 G C -0.011 175.008 174.900 0.199 0.000 0.912 43 G CA -0.282 44.864 45.100 0.076 0.000 0.729 43 G HN 0.331 nan 8.290 nan 0.000 0.373 44 W N 0.373 121.635 121.300 -0.062 0.000 5.465 44 W HA 0.148 4.808 4.660 -0.000 0.000 0.160 44 W C 0.321 176.757 176.519 -0.138 0.000 1.373 44 W CA 1.015 58.314 57.345 -0.076 0.000 1.891 44 W CB -0.043 29.374 29.460 -0.072 0.000 0.552 44 W HN 0.260 nan 8.180 nan 0.000 1.112 45 V N 2.378 122.356 119.914 0.107 0.000 3.178 45 V HA 0.136 4.256 4.120 -0.000 0.000 0.306 45 V C 0.244 176.097 176.094 -0.401 0.000 1.107 45 V CA 0.155 62.373 62.300 -0.136 0.000 1.195 45 V CB 0.476 32.156 31.823 -0.238 0.000 0.993 45 V HN 0.217 nan 8.190 nan 0.000 0.493 46 E N 1.476 121.444 120.200 -0.387 0.000 2.277 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.274 46 E C -1.651 174.659 176.600 -0.484 0.000 1.022 46 E CA -0.615 55.583 56.400 -0.336 0.000 0.853 46 E CB 1.114 30.698 29.700 -0.194 0.000 1.086 46 E HN 0.764 nan 8.360 nan 0.000 0.397 47 Y N 1.943 122.226 120.300 -0.028 0.000 2.562 47 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 47 Y C -1.678 174.214 175.900 -0.013 0.000 1.025 47 Y CA -2.080 56.012 58.100 -0.013 0.000 1.082 47 Y CB 1.133 39.584 38.460 -0.015 0.000 1.264 47 Y HN 0.507 nan 8.280 nan 0.000 0.478 48 P HA 0.229 nan 4.420 nan 0.000 0.272 48 P C -1.431 175.995 177.300 0.210 0.000 1.230 48 P CA -0.210 63.031 63.100 0.235 0.000 0.788 48 P CB 1.382 33.154 31.700 0.118 0.000 0.949 49 L N 2.278 123.681 121.223 0.299 0.000 2.385 49 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 49 L C -1.109 175.855 176.870 0.157 0.000 0.990 49 L CA -0.771 54.182 54.840 0.188 0.000 0.821 49 L CB 2.109 44.295 42.059 0.210 0.000 1.279 49 L HN 0.103 nan 8.230 nan 0.000 0.412 50 V N 5.882 125.850 119.914 0.090 0.000 2.384 50 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 50 V C -0.647 175.468 176.094 0.035 0.000 1.020 50 V CA -0.536 61.802 62.300 0.063 0.000 0.850 50 V CB 1.533 33.378 31.823 0.038 0.000 0.987 50 V HN 0.667 nan 8.190 nan 0.000 0.436 51 L N 4.983 126.216 121.223 0.016 0.000 2.298 51 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 51 L C -0.220 176.625 176.870 -0.041 0.000 1.013 51 L CA 0.121 54.919 54.840 -0.070 0.000 0.824 51 L CB 1.436 43.353 42.059 -0.236 0.000 1.221 51 L HN 0.784 nan 8.230 nan 0.000 0.418 52 E N 5.469 125.648 120.200 -0.035 0.000 2.114 52 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 52 E C -1.804 174.833 176.600 0.062 0.000 0.896 52 E CA -0.673 55.740 56.400 0.022 0.000 0.750 52 E CB 0.710 30.418 29.700 0.013 0.000 1.121 52 E HN 0.676 nan 8.360 nan 0.000 0.413 53 W N 6.565 127.830 121.300 -0.060 0.000 2.283 53 W HA 0.349 5.009 4.660 -0.000 0.000 0.317 53 W C -0.703 175.834 176.519 0.030 0.000 1.042 53 W CA -0.995 56.342 57.345 -0.013 0.000 1.348 53 W CB 0.672 30.139 29.460 0.012 0.000 1.216 53 W HN 0.582 nan 8.180 nan 0.000 0.404 54 R N 3.717 124.443 120.500 0.377 0.000 2.457 54 R HA 0.201 4.541 4.340 -0.000 0.000 0.284 54 R C 0.480 176.969 176.300 0.315 0.000 1.024 54 R CA -0.548 55.707 56.100 0.260 0.000 1.025 54 R CB 0.808 31.185 30.300 0.129 0.000 1.063 54 R HN 0.432 nan 8.270 nan 0.000 0.493 55 Q N 1.600 121.523 119.800 0.204 0.000 2.423 55 Q HA -0.286 4.054 4.340 -0.000 0.000 0.332 55 Q C 0.177 176.291 176.000 0.191 0.000 1.355 55 Q CA 0.413 56.311 55.803 0.157 0.000 0.947 55 Q CB -1.206 27.596 28.738 0.107 0.000 1.189 55 Q HN 0.675 nan 8.270 nan 0.000 0.418 56 F N 1.410 121.364 119.950 0.006 0.000 2.095 56 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 56 F C 2.152 177.874 175.800 -0.131 0.000 1.104 56 F CA 2.341 60.201 58.000 -0.233 0.000 1.232 56 F CB 0.071 38.730 39.000 -0.568 0.000 0.987 56 F HN 0.256 nan 8.300 nan 0.000 0.475 57 E N 0.231 120.425 120.200 -0.010 0.000 2.171 57 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 57 E C 2.118 178.635 176.600 -0.139 0.000 0.997 57 E CA 1.535 57.886 56.400 -0.081 0.000 0.810 57 E CB -0.320 29.398 29.700 0.030 0.000 0.738 57 E HN 0.527 nan 8.360 nan 0.000 0.467 58 Q N -0.471 119.282 119.800 -0.078 0.000 2.046 58 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 58 Q C 2.374 178.328 176.000 -0.078 0.000 0.975 58 Q CA 1.754 57.529 55.803 -0.047 0.000 0.836 58 Q CB -0.388 28.353 28.738 0.006 0.000 0.896 58 Q HN 0.449 nan 8.270 nan 0.000 0.428 59 S N 0.676 116.324 115.700 -0.087 0.000 2.423 59 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 59 S C 1.870 176.359 174.600 -0.184 0.000 1.014 59 S CA 1.132 59.299 58.200 -0.055 0.000 0.965 59 S CB -0.159 63.139 63.200 0.163 0.000 0.785 59 S HN 0.232 nan 8.310 nan 0.000 0.495 60 K N 0.561 120.712 120.400 -0.415 0.000 2.148 60 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 60 K C 2.301 178.799 176.600 -0.169 0.000 1.050 60 K CA 1.290 57.342 56.287 -0.392 0.000 0.942 60 K CB -0.149 32.043 32.500 -0.512 0.000 0.724 60 K HN 0.282 nan 8.250 nan 0.000 0.446 61 Q N 0.339 120.062 119.800 -0.129 0.000 2.172 61 Q HA 0.052 4.392 4.340 -0.000 0.000 0.200 61 Q C 1.367 177.341 176.000 -0.043 0.000 0.964 61 Q CA 0.996 56.759 55.803 -0.067 0.000 0.855 61 Q CB 0.285 28.993 28.738 -0.050 0.000 0.918 61 Q HN 0.306 nan 8.270 nan 0.000 0.444 62 L N -0.337 120.862 121.223 -0.041 0.000 2.700 62 L HA 0.189 4.529 4.340 -0.000 0.000 0.234 62 L C 0.704 177.569 176.870 -0.008 0.000 1.156 62 L CA 0.641 55.470 54.840 -0.018 0.000 0.946 62 L CB 0.222 42.275 42.059 -0.010 0.000 1.216 62 L HN 0.190 nan 8.230 nan 0.000 0.493 63 T N -5.442 109.102 114.554 -0.016 0.000 3.145 63 T HA 0.118 4.468 4.350 -0.000 0.000 0.281 63 T C 0.642 175.346 174.700 0.007 0.000 1.003 63 T CA -0.275 61.829 62.100 0.006 0.000 0.901 63 T CB 0.283 69.162 68.868 0.019 0.000 1.112 63 T HN 0.060 nan 8.240 nan 0.000 0.535 64 E N 2.621 122.818 120.200 -0.005 0.000 2.328 64 E HA -0.308 4.042 4.350 -0.000 0.000 0.233 64 E C 0.604 177.207 176.600 0.005 0.000 1.219 64 E CA 0.976 57.376 56.400 -0.000 0.000 0.717 64 E CB -2.168 27.538 29.700 0.010 0.000 1.210 64 E HN 0.671 nan 8.360 nan 0.000 0.381 65 N N -3.120 115.574 118.700 -0.010 0.000 2.979 65 N HA -0.199 4.541 4.740 -0.000 0.000 0.234 65 N C 1.021 176.553 175.510 0.037 0.000 0.938 65 N CA 1.432 54.483 53.050 0.003 0.000 0.961 65 N CB -1.356 37.142 38.487 0.017 0.000 1.089 65 N HN 0.472 nan 8.380 nan 0.000 0.576 66 G N 0.215 109.042 108.800 0.046 0.000 2.443 66 G HA2 0.081 4.041 3.960 -0.000 0.000 0.219 66 G HA3 0.081 4.041 3.960 -0.000 0.000 0.219 66 G C 1.663 176.642 174.900 0.132 0.000 1.131 66 G CA 1.637 46.791 45.100 0.089 0.000 0.775 66 G HN 0.607 nan 8.290 nan 0.000 0.547 67 A N 0.895 123.774 122.820 0.097 0.000 1.908 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 67 A C 2.171 179.895 177.584 0.234 0.000 1.181 67 A CA 2.257 54.394 52.037 0.165 0.000 0.627 67 A CB -0.403 18.465 19.000 -0.220 0.000 0.818 67 A HN 0.369 nan 8.150 nan 0.000 0.445 68 E N 0.335 120.649 120.200 0.190 0.000 2.077 68 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 68 E C 2.257 178.971 176.600 0.191 0.000 0.989 68 E CA 1.585 58.128 56.400 0.238 0.000 0.800 68 E CB -0.326 29.473 29.700 0.165 0.000 0.746 68 E HN 0.535 nan 8.360 nan 0.000 0.452 69 S N -0.668 115.137 115.700 0.176 0.000 2.359 69 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 69 S C 2.064 176.811 174.600 0.245 0.000 1.035 69 S CA 1.244 59.548 58.200 0.173 0.000 1.018 69 S CB -0.387 62.904 63.200 0.151 0.000 0.876 69 S HN 0.146 nan 8.310 nan 0.000 0.448 70 V N 1.914 122.017 119.914 0.316 0.000 2.295 70 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 70 V C 2.275 178.722 176.094 0.589 0.000 1.049 70 V CA 1.645 64.204 62.300 0.432 0.000 1.024 70 V CB -0.704 31.389 31.823 0.450 0.000 0.648 70 V HN 0.374 nan 8.190 nan 0.000 0.447 71 L N -0.077 121.470 121.223 0.540 0.000 2.042 71 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 71 L C 2.443 179.514 176.870 0.336 0.000 1.076 71 L CA 2.093 57.188 54.840 0.425 0.000 0.749 71 L CB -0.780 41.299 42.059 0.032 0.000 0.893 71 L HN 0.347 nan 8.230 nan 0.000 0.432 72 Q N -1.186 118.760 119.800 0.243 0.000 2.112 72 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 72 Q C 2.105 178.241 176.000 0.228 0.000 0.987 72 Q CA 2.435 58.346 55.803 0.180 0.000 0.858 72 Q CB -0.113 28.704 28.738 0.132 0.000 0.905 72 Q HN 0.508 nan 8.270 nan 0.000 0.420 73 V N -0.113 119.970 119.914 0.282 0.000 2.427 73 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 73 V C 1.728 177.997 176.094 0.291 0.000 1.051 73 V CA 1.576 64.047 62.300 0.285 0.000 1.048 73 V CB -0.549 31.430 31.823 0.260 0.000 0.666 73 V HN 0.339 nan 8.190 nan 0.000 0.456 74 F N 0.023 120.127 119.950 0.256 0.000 2.186 74 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 74 F C 2.628 178.540 175.800 0.187 0.000 1.090 74 F CA 1.258 59.391 58.000 0.221 0.000 1.307 74 F CB -0.315 38.812 39.000 0.212 0.000 1.019 74 F HN -0.027 nan 8.300 nan 0.000 0.489 75 R N 0.243 120.948 120.500 0.343 0.000 2.073 75 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 75 R C 2.410 178.831 176.300 0.202 0.000 1.134 75 R CA 1.362 57.590 56.100 0.213 0.000 0.952 75 R CB -1.375 29.010 30.300 0.142 0.000 0.850 75 R HN 0.309 nan 8.270 nan 0.000 0.433 76 A N 1.249 124.209 122.820 0.234 0.000 1.933 76 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 76 A C 2.398 180.227 177.584 0.409 0.000 1.175 76 A CA 1.879 54.070 52.037 0.257 0.000 0.628 76 A CB -0.532 18.579 19.000 0.184 0.000 0.814 76 A HN 0.382 nan 8.150 nan 0.000 0.444 77 A N -0.310 122.780 122.820 0.450 0.000 1.930 77 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 77 A C 2.136 179.783 177.584 0.105 0.000 1.175 77 A CA 1.886 54.053 52.037 0.216 0.000 0.627 77 A CB -0.410 18.583 19.000 -0.011 0.000 0.815 77 A HN 0.559 nan 8.150 nan 0.000 0.443 78 K N -0.180 120.299 120.400 0.132 0.000 2.057 78 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 78 K C 2.063 178.700 176.600 0.061 0.000 1.050 78 K CA 1.133 57.466 56.287 0.077 0.000 0.935 78 K CB -0.319 32.247 32.500 0.111 0.000 0.715 78 K HN 0.336 nan 8.250 nan 0.000 0.439 79 A N 1.286 124.163 122.820 0.096 0.000 2.019 79 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 79 A C 1.269 178.897 177.584 0.072 0.000 1.164 79 A CA 1.374 53.457 52.037 0.077 0.000 0.644 79 A CB -0.241 18.811 19.000 0.086 0.000 0.805 79 A HN 0.458 nan 8.150 nan 0.000 0.449 80 E N -1.516 118.743 120.200 0.098 0.000 2.403 80 E HA 0.310 4.660 4.350 -0.000 0.000 0.188 80 E C 0.987 177.599 176.600 0.019 0.000 1.056 80 E CA 0.237 56.689 56.400 0.087 0.000 0.892 80 E CB -0.065 29.742 29.700 0.178 0.000 1.049 80 E HN 0.708 nan 8.360 nan 0.000 0.465 81 G N 1.133 109.923 108.800 -0.016 0.000 2.213 81 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.226 81 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.226 81 G C 0.505 175.311 174.900 -0.156 0.000 0.992 81 G CA -0.170 44.891 45.100 -0.065 0.000 0.632 81 G HN 0.452 nan 8.290 nan 0.000 0.511 82 A N 0.438 123.134 122.820 -0.206 0.000 2.511 82 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 82 A C 0.360 177.707 177.584 -0.396 0.000 1.069 82 A CA 0.836 52.596 52.037 -0.461 0.000 0.763 82 A CB 0.291 19.063 19.000 -0.380 0.000 1.001 82 A HN 0.395 nan 8.150 nan 0.000 0.498 83 D N 2.317 122.362 120.400 -0.592 0.000 2.508 83 D HA 0.363 5.003 4.640 -0.000 0.000 0.224 83 D C -0.548 175.747 176.300 -0.009 0.000 1.171 83 D CA 0.269 54.137 54.000 -0.220 0.000 1.006 83 D CB -0.551 40.170 40.800 -0.132 0.000 1.073 83 D HN 0.367 nan 8.370 nan 0.000 0.513 84 I N 1.866 122.467 120.570 0.053 0.000 2.436 84 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 84 I C 0.126 176.319 176.117 0.127 0.000 1.010 84 I CA -0.688 60.724 61.300 0.186 0.000 1.098 84 I CB 2.218 40.383 38.000 0.275 0.000 1.266 84 I HN -0.060 nan 8.210 nan 0.000 0.434 85 T N 7.129 121.753 114.554 0.116 0.000 2.749 85 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 85 T C -0.076 174.664 174.700 0.066 0.000 0.970 85 T CA -0.235 61.909 62.100 0.074 0.000 0.980 85 T CB 0.633 69.534 68.868 0.055 0.000 0.924 85 T HN 0.270 nan 8.240 nan 0.000 0.456 86 I N 4.528 125.129 120.570 0.051 0.000 2.339 86 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 86 I C -0.231 175.893 176.117 0.012 0.000 0.994 86 I CA -0.632 60.685 61.300 0.028 0.000 1.191 86 I CB 1.174 39.190 38.000 0.027 0.000 1.343 86 I HN 0.448 nan 8.210 nan 0.000 0.458 87 I N 7.383 127.963 120.570 0.018 0.000 2.355 87 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 87 I C -0.531 175.606 176.117 0.034 0.000 0.999 87 I CA -0.475 60.837 61.300 0.019 0.000 1.163 87 I CB 1.317 39.332 38.000 0.025 0.000 1.316 87 I HN 0.357 nan 8.210 nan 0.000 0.454 88 L N 7.147 128.369 121.223 -0.001 0.000 2.283 88 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 88 L C 0.176 177.055 176.870 0.014 0.000 1.033 88 L CA -0.117 54.715 54.840 -0.012 0.000 0.848 88 L CB 0.750 42.736 42.059 -0.123 0.000 1.226 88 L HN 0.670 nan 8.230 nan 0.000 0.429 89 S N 0.000 115.737 115.700 0.062 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.232 58.200 0.054 0.000 1.107 89 S CB 0.000 63.229 63.200 0.048 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517