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 1x1w_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD ALTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA AGADITIILS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 K N 2.519 122.921 120.400 0.004 0.000 2.201 1 K HA 0.564 4.883 4.320 -0.000 0.000 0.278 1 K C -0.687 175.916 176.600 0.005 0.000 1.027 1 K CA -0.081 56.198 56.287 -0.013 0.000 0.909 1 K CB 1.196 33.668 32.500 -0.047 0.000 1.062 1 K HN 0.345 nan 8.250 nan 0.000 0.465 2 K N 2.269 122.666 120.400 -0.004 0.000 2.221 2 K HA 0.750 5.070 4.320 -0.000 0.000 0.258 2 K C -1.747 174.844 176.600 -0.015 0.000 0.944 2 K CA -0.573 55.712 56.287 -0.004 0.000 0.823 2 K CB 1.789 34.285 32.500 -0.006 0.000 1.113 2 K HN 0.570 nan 8.250 nan 0.000 0.431 3 A N 3.187 125.993 122.820 -0.022 0.000 2.398 3 A HA 0.680 5.000 4.320 -0.000 0.000 0.301 3 A C -1.488 176.055 177.584 -0.068 0.000 1.041 3 A CA -0.715 51.295 52.037 -0.046 0.000 0.711 3 A CB 1.431 20.405 19.000 -0.043 0.000 1.240 3 A HN 0.422 nan 8.150 nan 0.000 0.420 4 V N 3.004 122.871 119.914 -0.077 0.000 2.604 4 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 4 V C -0.534 175.481 176.094 -0.131 0.000 1.043 4 V CA -0.312 61.940 62.300 -0.080 0.000 0.888 4 V CB 1.729 33.525 31.823 -0.045 0.000 0.995 4 V HN 0.755 nan 8.190 nan 0.000 0.429 5 I N 3.583 124.056 120.570 -0.162 0.000 2.439 5 I HA 0.390 4.559 4.170 -0.000 0.000 0.285 5 I C -0.595 175.457 176.117 -0.108 0.000 1.021 5 I CA -0.392 60.755 61.300 -0.256 0.000 1.091 5 I CB 1.736 39.337 38.000 -0.664 0.000 1.242 5 I HN 0.605 nan 8.210 nan 0.000 0.439 6 N N 4.489 123.152 118.700 -0.062 0.000 2.500 6 N HA 0.217 4.956 4.740 -0.000 0.000 0.236 6 N C 1.284 176.813 175.510 0.032 0.000 1.022 6 N CA -0.137 52.919 53.050 0.011 0.000 0.935 6 N CB 1.610 40.098 38.487 0.002 0.000 1.147 6 N HN 0.791 nan 8.380 nan 0.000 0.512 7 G N 1.963 110.838 108.800 0.125 0.000 2.469 7 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 7 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 7 G C 1.380 176.330 174.900 0.082 0.000 1.136 7 G CA 0.625 45.826 45.100 0.169 0.000 0.759 7 G HN 0.666 nan 8.290 nan 0.000 0.562 8 E N 0.857 121.094 120.200 0.062 0.000 2.333 8 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 8 E C 1.800 178.413 176.600 0.021 0.000 1.007 8 E CA 1.129 57.550 56.400 0.035 0.000 0.845 8 E CB -0.407 29.311 29.700 0.030 0.000 0.766 8 E HN 0.617 nan 8.360 nan 0.000 0.507 9 Q N 0.235 120.045 119.800 0.017 0.000 2.319 9 Q HA 0.307 4.646 4.340 -0.000 0.000 0.202 9 Q C 0.280 176.280 176.000 -0.001 0.000 0.896 9 Q CA -0.104 55.702 55.803 0.004 0.000 0.942 9 Q CB 0.611 29.347 28.738 -0.003 0.000 1.083 9 Q HN 0.288 nan 8.270 nan 0.000 0.510 10 I N 1.497 122.070 120.570 0.005 0.000 2.301 10 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 10 I C 0.929 177.050 176.117 0.007 0.000 1.046 10 I CA -0.018 61.282 61.300 0.000 0.000 1.282 10 I CB 0.780 38.782 38.000 0.003 0.000 1.409 10 I HN 0.048 nan 8.210 nan 0.000 0.484 11 R N 3.533 124.036 120.500 0.006 0.000 2.397 11 R HA 0.178 4.518 4.340 -0.000 0.000 0.241 11 R C -0.012 176.295 176.300 0.012 0.000 0.914 11 R CA 0.056 56.161 56.100 0.008 0.000 1.071 11 R CB 0.464 30.768 30.300 0.006 0.000 1.116 11 R HN 0.736 nan 8.270 nan 0.000 0.524 12 S N -1.239 114.471 115.700 0.016 0.000 2.565 12 S HA 0.181 4.651 4.470 -0.000 0.000 0.269 12 S C 0.335 174.957 174.600 0.037 0.000 1.153 12 S CA -0.863 57.353 58.200 0.026 0.000 0.835 12 S CB 1.162 64.379 63.200 0.029 0.000 1.122 12 S HN -0.037 nan 8.310 nan 0.000 0.462 13 I N 2.357 122.960 120.570 0.056 0.000 2.361 13 I HA -0.099 4.070 4.170 -0.000 0.000 0.251 13 I C 2.371 178.563 176.117 0.125 0.000 1.133 13 I CA 2.370 63.721 61.300 0.083 0.000 1.413 13 I CB -0.673 37.398 38.000 0.119 0.000 1.073 13 I HN 0.880 nan 8.210 nan 0.000 0.424 14 S N -0.590 115.177 115.700 0.112 0.000 2.383 14 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 14 S C 1.861 176.519 174.600 0.096 0.000 1.026 14 S CA 1.142 59.416 58.200 0.124 0.000 0.981 14 S CB -0.706 62.538 63.200 0.073 0.000 0.818 14 S HN 0.437 nan 8.310 nan 0.000 0.472 15 D N 1.528 121.958 120.400 0.050 0.000 2.104 15 D HA -0.045 4.595 4.640 -0.000 0.000 0.194 15 D C 1.863 178.162 176.300 -0.002 0.000 0.994 15 D CA 0.884 54.896 54.000 0.021 0.000 0.830 15 D CB -0.545 40.258 40.800 0.005 0.000 0.959 15 D HN 0.322 nan 8.370 nan 0.000 0.452 16 L N 0.647 121.854 121.223 -0.027 0.000 2.017 16 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 16 L C 2.129 178.930 176.870 -0.115 0.000 1.073 16 L CA 1.866 56.636 54.840 -0.117 0.000 0.745 16 L CB -0.727 41.247 42.059 -0.143 0.000 0.894 16 L HN 0.169 nan 8.230 nan 0.000 0.432 17 H N -0.708 118.410 119.070 0.079 0.000 2.389 17 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 17 H C 2.170 177.593 175.328 0.158 0.000 1.081 17 H CA 1.621 57.772 56.048 0.173 0.000 1.345 17 H CB 0.123 29.993 29.762 0.179 0.000 1.393 17 H HN 0.561 nan 8.280 nan 0.000 0.520 18 Q N -0.497 119.414 119.800 0.185 0.000 2.172 18 Q HA -0.062 4.277 4.340 -0.000 0.000 0.200 18 Q C 2.095 178.111 176.000 0.027 0.000 0.964 18 Q CA 1.326 57.192 55.803 0.105 0.000 0.855 18 Q CB 0.195 28.974 28.738 0.068 0.000 0.918 18 Q HN 0.300 nan 8.270 nan 0.000 0.444 19 T N 1.313 115.862 114.554 -0.010 0.000 2.777 19 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 19 T C 1.827 176.477 174.700 -0.084 0.000 1.040 19 T CA 0.766 62.829 62.100 -0.063 0.000 1.141 19 T CB -0.104 68.697 68.868 -0.111 0.000 0.868 19 T HN 0.177 nan 8.240 nan 0.000 0.444 20 L N 0.811 121.987 121.223 -0.080 0.000 2.083 20 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 20 L C 2.667 179.435 176.870 -0.170 0.000 1.083 20 L CA 1.295 56.078 54.840 -0.094 0.000 0.752 20 L CB -0.525 41.513 42.059 -0.035 0.000 0.899 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 K N 0.776 121.065 120.400 -0.185 0.000 2.063 21 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 21 K C 2.257 178.762 176.600 -0.158 0.000 1.048 21 K CA 1.788 57.916 56.287 -0.264 0.000 0.928 21 K CB 0.069 32.511 32.500 -0.098 0.000 0.713 21 K HN -0.033 nan 8.250 nan 0.000 0.442 22 K N 1.084 121.429 120.400 -0.092 0.000 2.007 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 22 K C 1.818 178.380 176.600 -0.062 0.000 1.047 22 K CA 1.657 57.905 56.287 -0.064 0.000 0.937 22 K CB -0.104 32.368 32.500 -0.046 0.000 0.718 22 K HN 0.115 nan 8.250 nan 0.000 0.438 23 E N 0.334 120.493 120.200 -0.070 0.000 2.204 23 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 23 E C 1.696 178.266 176.600 -0.049 0.000 0.990 23 E CA 0.929 57.293 56.400 -0.060 0.000 0.821 23 E CB 0.078 29.733 29.700 -0.075 0.000 0.750 23 E HN 0.374 nan 8.360 nan 0.000 0.477 24 L N -0.507 120.679 121.223 -0.062 0.000 2.616 24 L HA 0.289 4.628 4.340 -0.000 0.000 0.229 24 L C 0.685 177.539 176.870 -0.027 0.000 1.110 24 L CA 0.148 54.960 54.840 -0.046 0.000 0.884 24 L CB 0.065 42.090 42.059 -0.055 0.000 1.115 24 L HN -0.065 nan 8.230 nan 0.000 0.481 25 A N 1.040 123.838 122.820 -0.037 0.000 2.800 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.292 25 A C 0.305 177.947 177.584 0.097 0.000 1.474 25 A CA 0.374 52.425 52.037 0.023 0.000 0.744 25 A CB -2.386 16.645 19.000 0.051 0.000 1.044 25 A HN 0.323 nan 8.150 nan 0.000 0.489 26 L N 0.490 121.621 121.223 -0.154 0.000 2.472 26 L HA 0.378 4.717 4.340 -0.000 0.000 0.260 26 L C -1.099 175.437 176.870 -0.556 0.000 1.209 26 L CA -1.815 52.742 54.840 -0.471 0.000 0.817 26 L CB 0.045 41.635 42.059 -0.781 0.000 1.106 26 L HN 0.364 nan 8.230 nan 0.000 0.479 27 P HA 0.033 nan 4.420 nan 0.000 0.269 27 P C 0.220 177.111 177.300 -0.681 0.000 1.215 27 P CA 0.069 62.451 63.100 -1.197 0.000 0.780 27 P CB 0.535 30.803 31.700 -2.386 0.000 0.898 28 E N 1.935 121.892 120.200 -0.405 0.000 2.265 28 E HA -0.215 4.134 4.350 -0.000 0.000 0.196 28 E C 1.466 177.998 176.600 -0.114 0.000 0.996 28 E CA 1.615 57.913 56.400 -0.171 0.000 0.832 28 E CB -1.516 28.153 29.700 -0.052 0.000 0.756 28 E HN 0.764 nan 8.360 nan 0.000 0.491 29 Y N -2.232 118.026 120.300 -0.070 0.000 2.490 29 Y HA 0.310 4.860 4.550 -0.001 0.000 0.281 29 Y C 0.823 176.680 175.900 -0.072 0.000 1.174 29 Y CA -1.411 56.649 58.100 -0.067 0.000 1.295 29 Y CB -1.268 37.149 38.460 -0.072 0.000 1.062 29 Y HN 0.190 nan 8.280 nan 0.000 0.522 30 Y N 3.217 123.355 120.300 -0.271 0.000 2.921 30 Y HA 0.043 4.593 4.550 -0.000 0.000 0.366 30 Y C 1.659 177.523 175.900 -0.060 0.000 1.280 30 Y CA 0.290 58.273 58.100 -0.195 0.000 1.630 30 Y CB 0.535 38.835 38.460 -0.266 0.000 1.151 30 Y HN 0.366 nan 8.280 nan 0.000 0.552 31 G N 3.817 112.328 108.800 -0.482 0.000 2.498 31 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 31 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 31 G C 0.356 174.829 174.900 -0.712 0.000 1.119 31 G CA 0.541 45.357 45.100 -0.473 0.000 0.766 31 G HN 0.923 nan 8.290 nan 0.000 0.552 32 E N -0.611 118.745 120.200 -1.407 0.000 2.271 32 E HA -0.228 4.121 4.350 -0.000 0.000 0.223 32 E C -0.196 175.704 176.600 -1.167 0.000 1.223 32 E CA 0.627 56.332 56.400 -1.158 0.000 0.704 32 E CB -1.722 27.679 29.700 -0.498 0.000 1.194 32 E HN 0.900 nan 8.360 nan 0.000 0.375 33 N N -2.118 116.023 118.700 -0.931 0.000 2.927 33 N HA 0.363 5.103 4.740 -0.000 0.000 0.248 33 N C 0.437 175.886 175.510 -0.102 0.000 1.443 33 N CA -0.955 51.814 53.050 -0.468 0.000 0.870 33 N CB 0.441 38.769 38.487 -0.265 0.000 1.444 33 N HN -0.078 nan 8.380 nan 0.000 0.519 34 L N -0.504 120.757 121.223 0.063 0.000 2.042 34 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 34 L C 0.999 177.950 176.870 0.136 0.000 1.076 34 L CA 1.600 56.530 54.840 0.149 0.000 0.749 34 L CB -0.497 41.634 42.059 0.119 0.000 0.893 34 L HN 0.665 nan 8.230 nan 0.000 0.432 35 D N 0.081 120.523 120.400 0.071 0.000 2.144 35 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 35 D C 2.223 178.607 176.300 0.141 0.000 0.978 35 D CA 1.455 55.515 54.000 0.100 0.000 0.833 35 D CB 0.110 40.933 40.800 0.038 0.000 0.961 35 D HN 0.327 nan 8.370 nan 0.000 0.470 36 A N 1.048 123.896 122.820 0.046 0.000 1.930 36 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 36 A C 2.166 179.890 177.584 0.233 0.000 1.175 36 A CA 0.808 52.876 52.037 0.052 0.000 0.627 36 A CB -0.616 18.238 19.000 -0.244 0.000 0.815 36 A HN 0.207 nan 8.150 nan 0.000 0.443 37 L N -0.701 120.688 121.223 0.277 0.000 2.046 37 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 37 L C 2.290 179.258 176.870 0.163 0.000 1.077 37 L CA 2.143 57.155 54.840 0.287 0.000 0.747 37 L CB -0.728 41.498 42.059 0.278 0.000 0.896 37 L HN 0.707 nan 8.230 nan 0.000 0.432 38 W N 0.486 121.807 121.300 0.034 0.000 2.358 38 W HA -0.284 4.375 4.660 -0.001 0.000 0.303 38 W C 2.035 178.584 176.519 0.050 0.000 1.208 38 W CA 1.889 59.245 57.345 0.019 0.000 1.274 38 W CB -0.323 29.153 29.460 0.028 0.000 1.138 38 W HN 0.420 nan 8.180 nan 0.000 0.515 39 D N 0.407 120.884 120.400 0.127 0.000 2.144 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 39 D C 2.355 178.662 176.300 0.010 0.000 0.984 39 D CA 2.275 56.303 54.000 0.046 0.000 0.834 39 D CB -0.332 40.560 40.800 0.153 0.000 0.955 39 D HN 0.069 nan 8.370 nan 0.000 0.465 40 A N -0.079 122.761 122.820 0.033 0.000 1.897 40 A HA -0.021 4.298 4.320 -0.000 0.000 0.215 40 A C 2.319 179.902 177.584 -0.002 0.000 1.181 40 A CA 0.787 52.835 52.037 0.018 0.000 0.620 40 A CB -0.706 18.246 19.000 -0.080 0.000 0.821 40 A HN 0.341 nan 8.150 nan 0.000 0.443 41 L N -0.077 121.084 121.223 -0.103 0.000 2.201 41 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 41 L C 2.518 179.360 176.870 -0.048 0.000 1.105 41 L CA 1.703 56.491 54.840 -0.086 0.000 0.775 41 L CB -0.506 41.441 42.059 -0.187 0.000 0.913 41 L HN 0.650 nan 8.230 nan 0.000 0.440 42 T N -5.021 109.384 114.554 -0.249 0.000 3.023 42 T HA 0.205 4.555 4.350 -0.000 0.000 0.253 42 T C 1.085 175.741 174.700 -0.073 0.000 1.038 42 T CA 0.450 62.399 62.100 -0.251 0.000 0.962 42 T CB 0.696 69.173 68.868 -0.653 0.000 1.018 42 T HN 0.259 nan 8.240 nan 0.000 0.521 43 G N -0.443 108.363 108.800 0.010 0.000 5.302 43 G HA2 0.417 4.376 3.960 -0.000 0.000 0.223 43 G HA3 0.417 4.376 3.960 -0.000 0.000 0.223 43 G C -0.165 174.868 174.900 0.222 0.000 0.832 43 G CA -0.311 44.844 45.100 0.091 0.000 0.714 43 G HN 0.330 nan 8.290 nan 0.000 0.444 44 W N -0.170 121.092 121.300 -0.064 0.000 5.513 44 W HA 0.112 4.772 4.660 0.000 0.000 0.157 44 W C -0.695 175.732 176.519 -0.154 0.000 2.440 44 W CA 0.274 57.570 57.345 -0.080 0.000 1.880 44 W CB -0.143 29.278 29.460 -0.065 0.000 0.675 44 W HN -0.043 nan 8.180 nan 0.000 1.113 45 V N 3.688 123.678 119.914 0.126 0.000 2.953 45 V HA -0.106 4.013 4.120 -0.000 0.000 0.304 45 V C 0.573 176.386 176.094 -0.468 0.000 1.138 45 V CA 1.143 63.353 62.300 -0.149 0.000 1.266 45 V CB 0.638 32.317 31.823 -0.240 0.000 0.923 45 V HN 0.156 nan 8.190 nan 0.000 0.505 46 E N 3.079 123.013 120.200 -0.445 0.000 2.277 46 E HA 0.388 4.737 4.350 -0.000 0.000 0.274 46 E C -1.665 174.617 176.600 -0.531 0.000 1.022 46 E CA -0.518 55.644 56.400 -0.395 0.000 0.853 46 E CB 0.992 30.561 29.700 -0.217 0.000 1.086 46 E HN 0.550 nan 8.360 nan 0.000 0.397 47 Y N 1.873 122.161 120.300 -0.021 0.000 2.570 47 Y HA 0.383 4.933 4.550 -0.000 0.000 0.345 47 Y C -2.013 173.880 175.900 -0.011 0.000 1.014 47 Y CA -2.466 55.630 58.100 -0.007 0.000 1.063 47 Y CB 1.193 39.649 38.460 -0.007 0.000 1.272 47 Y HN 0.558 nan 8.280 nan 0.000 0.477 48 P HA 0.185 nan 4.420 nan 0.000 0.269 48 P C -1.368 176.068 177.300 0.226 0.000 1.215 48 P CA -0.176 63.054 63.100 0.217 0.000 0.780 48 P CB 0.555 32.318 31.700 0.105 0.000 0.898 49 L N 3.105 124.518 121.223 0.318 0.000 2.381 49 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 49 L C -1.395 175.568 176.870 0.155 0.000 0.997 49 L CA -0.590 54.387 54.840 0.228 0.000 0.818 49 L CB 2.200 44.461 42.059 0.337 0.000 1.310 49 L HN 0.075 nan 8.230 nan 0.000 0.416 50 V N 5.762 125.728 119.914 0.088 0.000 2.443 50 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 50 V C -0.774 175.329 176.094 0.015 0.000 1.021 50 V CA -0.479 61.850 62.300 0.049 0.000 0.848 50 V CB 1.515 33.357 31.823 0.031 0.000 0.998 50 V HN 0.697 nan 8.190 nan 0.000 0.424 51 L N 4.657 125.870 121.223 -0.017 0.000 2.280 51 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 51 L C -0.024 176.815 176.870 -0.053 0.000 1.023 51 L CA 0.320 55.101 54.840 -0.099 0.000 0.819 51 L CB 1.256 43.132 42.059 -0.305 0.000 1.212 51 L HN 0.743 nan 8.230 nan 0.000 0.420 52 E N 5.362 125.544 120.200 -0.030 0.000 2.073 52 E HA 0.093 4.443 4.350 -0.000 0.000 0.269 52 E C -1.658 174.994 176.600 0.086 0.000 0.917 52 E CA -0.597 55.820 56.400 0.028 0.000 0.757 52 E CB 0.634 30.344 29.700 0.017 0.000 1.111 52 E HN 0.631 nan 8.360 nan 0.000 0.410 53 W N 6.714 127.984 121.300 -0.050 0.000 2.288 53 W HA 0.302 4.961 4.660 -0.001 0.000 0.325 53 W C -0.549 176.000 176.519 0.050 0.000 1.019 53 W CA -0.937 56.413 57.345 0.008 0.000 1.403 53 W CB 0.414 29.901 29.460 0.045 0.000 1.226 53 W HN 0.545 nan 8.180 nan 0.000 0.391 54 R N 3.921 124.647 120.500 0.376 0.000 2.500 54 R HA 0.169 4.508 4.340 -0.000 0.000 0.275 54 R C 0.573 177.060 176.300 0.312 0.000 1.051 54 R CA -0.539 55.715 56.100 0.256 0.000 1.088 54 R CB 0.656 31.038 30.300 0.136 0.000 1.063 54 R HN 0.247 nan 8.270 nan 0.000 0.511 55 Q N 1.068 120.986 119.800 0.197 0.000 2.434 55 Q HA -0.270 4.070 4.340 -0.000 0.000 0.299 55 Q C 0.377 176.484 176.000 0.178 0.000 1.286 55 Q CA 0.616 56.511 55.803 0.153 0.000 0.872 55 Q CB -1.727 27.079 28.738 0.114 0.000 1.193 55 Q HN 0.736 nan 8.270 nan 0.000 0.466 56 F N 1.468 121.421 119.950 0.004 0.000 2.091 56 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 56 F C 2.198 177.918 175.800 -0.133 0.000 1.103 56 F CA 2.488 60.345 58.000 -0.238 0.000 1.228 56 F CB 0.109 38.781 39.000 -0.546 0.000 0.984 56 F HN 0.292 nan 8.300 nan 0.000 0.477 57 E N 0.427 120.613 120.200 -0.023 0.000 2.049 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 57 E C 2.192 178.719 176.600 -0.121 0.000 1.007 57 E CA 2.094 58.449 56.400 -0.075 0.000 0.809 57 E CB -0.547 29.164 29.700 0.018 0.000 0.749 57 E HN 0.607 nan 8.360 nan 0.000 0.450 58 Q N -0.400 119.368 119.800 -0.053 0.000 2.135 58 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 58 Q C 2.249 178.217 176.000 -0.054 0.000 0.981 58 Q CA 1.839 57.621 55.803 -0.034 0.000 0.856 58 Q CB -0.208 28.534 28.738 0.006 0.000 0.902 58 Q HN 0.439 nan 8.270 nan 0.000 0.425 59 S N 0.041 115.700 115.700 -0.068 0.000 2.489 59 S HA -0.062 4.407 4.470 -0.000 0.000 0.228 59 S C 1.726 176.234 174.600 -0.153 0.000 0.995 59 S CA 0.666 58.843 58.200 -0.039 0.000 0.934 59 S CB 0.028 63.314 63.200 0.143 0.000 0.771 59 S HN 0.201 nan 8.310 nan 0.000 0.522 60 K N 0.983 121.185 120.400 -0.330 0.000 2.217 60 K HA 0.004 4.323 4.320 -0.000 0.000 0.202 60 K C 2.304 178.816 176.600 -0.146 0.000 1.051 60 K CA 0.907 56.989 56.287 -0.341 0.000 0.952 60 K CB -0.074 32.158 32.500 -0.447 0.000 0.736 60 K HN 0.529 nan 8.250 nan 0.000 0.453 61 Q N 0.245 119.983 119.800 -0.104 0.000 2.020 61 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 61 Q C 1.777 177.758 176.000 -0.033 0.000 0.974 61 Q CA 1.079 56.850 55.803 -0.053 0.000 0.829 61 Q CB 0.015 28.729 28.738 -0.038 0.000 0.894 61 Q HN 0.281 nan 8.270 nan 0.000 0.433 62 L N 1.092 122.299 121.223 -0.027 0.000 2.675 62 L HA -0.013 4.327 4.340 -0.000 0.000 0.238 62 L C 1.366 178.235 176.870 -0.001 0.000 1.155 62 L CA 0.836 55.671 54.840 -0.010 0.000 0.881 62 L CB -0.347 41.710 42.059 -0.004 0.000 1.008 62 L HN 0.381 nan 8.230 nan 0.000 0.443 63 T N -4.576 109.974 114.554 -0.007 0.000 3.058 63 T HA 0.053 4.403 4.350 -0.000 0.000 0.278 63 T C 0.549 175.256 174.700 0.012 0.000 0.974 63 T CA -0.142 61.966 62.100 0.012 0.000 0.893 63 T CB 0.062 68.945 68.868 0.025 0.000 1.138 63 T HN 0.472 nan 8.240 nan 0.000 0.529 64 E N 1.858 122.056 120.200 -0.003 0.000 2.222 64 E HA -0.328 4.022 4.350 -0.000 0.000 0.189 64 E C -0.194 176.410 176.600 0.007 0.000 1.415 64 E CA 0.782 57.182 56.400 -0.000 0.000 0.689 64 E CB -2.785 26.921 29.700 0.009 0.000 1.107 64 E HN 0.601 nan 8.360 nan 0.000 0.350 65 N N -1.875 116.820 118.700 -0.008 0.000 2.863 65 N HA -0.209 4.530 4.740 -0.000 0.000 0.245 65 N C 1.042 176.578 175.510 0.042 0.000 1.001 65 N CA 1.631 54.687 53.050 0.009 0.000 0.901 65 N CB -1.450 37.050 38.487 0.022 0.000 1.124 65 N HN 0.679 nan 8.380 nan 0.000 0.582 66 G N -0.429 108.399 108.800 0.047 0.000 2.421 66 G HA2 0.078 4.037 3.960 -0.000 0.000 0.217 66 G HA3 0.078 4.037 3.960 -0.000 0.000 0.217 66 G C 1.561 176.542 174.900 0.135 0.000 1.143 66 G CA 1.018 46.172 45.100 0.090 0.000 0.784 66 G HN 0.550 nan 8.290 nan 0.000 0.541 67 A N 0.933 123.814 122.820 0.103 0.000 1.933 67 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 67 A C 2.140 179.877 177.584 0.257 0.000 1.175 67 A CA 2.208 54.366 52.037 0.201 0.000 0.628 67 A CB -0.356 18.574 19.000 -0.117 0.000 0.814 67 A HN 0.387 nan 8.150 nan 0.000 0.444 68 E N 0.754 121.057 120.200 0.173 0.000 2.077 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 68 E C 2.230 178.955 176.600 0.209 0.000 0.989 68 E CA 1.853 58.395 56.400 0.235 0.000 0.800 68 E CB -0.338 29.454 29.700 0.153 0.000 0.746 68 E HN 0.681 nan 8.360 nan 0.000 0.452 69 S N -0.916 114.895 115.700 0.185 0.000 2.402 69 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 69 S C 2.116 176.863 174.600 0.245 0.000 1.021 69 S CA 1.109 59.415 58.200 0.177 0.000 0.974 69 S CB -0.542 62.743 63.200 0.143 0.000 0.800 69 S HN 0.123 nan 8.310 nan 0.000 0.484 70 V N 1.834 121.940 119.914 0.321 0.000 2.307 70 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 70 V C 2.518 178.958 176.094 0.575 0.000 1.045 70 V CA 1.745 64.297 62.300 0.420 0.000 1.024 70 V CB -0.879 31.219 31.823 0.458 0.000 0.651 70 V HN 0.522 nan 8.190 nan 0.000 0.449 71 L N 0.260 121.833 121.223 0.583 0.000 2.079 71 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 71 L C 2.409 179.495 176.870 0.360 0.000 1.081 71 L CA 2.208 57.343 54.840 0.492 0.000 0.752 71 L CB -0.815 41.328 42.059 0.140 0.000 0.896 71 L HN 0.376 nan 8.230 nan 0.000 0.433 72 Q N -0.709 119.249 119.800 0.264 0.000 2.124 72 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 72 Q C 2.051 178.187 176.000 0.228 0.000 0.977 72 Q CA 2.382 58.300 55.803 0.192 0.000 0.850 72 Q CB -0.504 28.317 28.738 0.138 0.000 0.901 72 Q HN 0.445 nan 8.270 nan 0.000 0.429 73 V N 0.060 120.133 119.914 0.265 0.000 2.358 73 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 73 V C 1.900 178.158 176.094 0.272 0.000 1.047 73 V CA 1.747 64.206 62.300 0.264 0.000 1.035 73 V CB -0.701 31.251 31.823 0.215 0.000 0.658 73 V HN 0.292 nan 8.190 nan 0.000 0.452 74 F N 0.340 120.441 119.950 0.253 0.000 2.134 74 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 74 F C 2.654 178.559 175.800 0.174 0.000 1.097 74 F CA 1.548 59.675 58.000 0.211 0.000 1.264 74 F CB -0.377 38.748 39.000 0.209 0.000 1.001 74 F HN -0.033 nan 8.300 nan 0.000 0.479 75 R N 0.241 120.948 120.500 0.345 0.000 2.092 75 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 75 R C 1.993 178.413 176.300 0.200 0.000 1.119 75 R CA 1.514 57.742 56.100 0.215 0.000 0.970 75 R CB -0.568 29.818 30.300 0.144 0.000 0.864 75 R HN 0.422 nan 8.270 nan 0.000 0.440 76 E N 0.452 120.798 120.200 0.244 0.000 2.107 76 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 76 E C 1.981 178.835 176.600 0.423 0.000 0.982 76 E CA 0.871 57.437 56.400 0.276 0.000 0.809 76 E CB -0.025 29.806 29.700 0.220 0.000 0.756 76 E HN 0.296 nan 8.360 nan 0.000 0.459 77 A N 1.849 124.924 122.820 0.425 0.000 1.972 77 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 77 A C 2.109 179.735 177.584 0.070 0.000 1.169 77 A CA 1.144 53.270 52.037 0.148 0.000 0.635 77 A CB -0.217 18.769 19.000 -0.022 0.000 0.810 77 A HN -0.050 nan 8.150 nan 0.000 0.446 78 K N 0.167 120.638 120.400 0.117 0.000 2.001 78 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 78 K C 2.111 178.740 176.600 0.048 0.000 1.048 78 K CA 1.433 57.754 56.287 0.057 0.000 0.932 78 K CB -0.587 31.969 32.500 0.093 0.000 0.715 78 K HN 0.339 nan 8.250 nan 0.000 0.437 79 A N 0.745 123.618 122.820 0.089 0.000 2.125 79 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 79 A C 2.092 179.723 177.584 0.079 0.000 1.156 79 A CA 1.758 53.839 52.037 0.074 0.000 0.671 79 A CB -0.420 18.630 19.000 0.083 0.000 0.794 79 A HN 0.396 nan 8.150 nan 0.000 0.459 80 A N -2.201 120.686 122.820 0.111 0.000 2.208 80 A HA 0.421 4.740 4.320 -0.000 0.000 0.209 80 A C 1.719 179.320 177.584 0.029 0.000 1.161 80 A CA 1.376 53.482 52.037 0.116 0.000 0.782 80 A CB -0.454 18.683 19.000 0.229 0.000 0.816 80 A HN 1.660 nan 8.150 nan 0.000 0.477 81 G N -2.300 106.488 108.800 -0.019 0.000 2.296 81 G HA2 0.199 4.159 3.960 -0.000 0.000 0.188 81 G HA3 0.199 4.159 3.960 -0.000 0.000 0.188 81 G C 0.437 175.238 174.900 -0.165 0.000 1.000 81 G CA -0.055 45.005 45.100 -0.067 0.000 0.672 81 G HN 1.413 nan 8.290 nan 0.000 0.483 82 A N 0.837 123.514 122.820 -0.238 0.000 2.520 82 A HA 0.456 4.776 4.320 -0.000 0.000 0.245 82 A C 0.360 177.656 177.584 -0.481 0.000 1.072 82 A CA 0.759 52.471 52.037 -0.542 0.000 0.761 82 A CB 0.273 18.956 19.000 -0.528 0.000 1.004 82 A HN 0.328 nan 8.150 nan 0.000 0.499 83 D N 2.841 122.860 120.400 -0.633 0.000 2.498 83 D HA 0.288 4.928 4.640 -0.000 0.000 0.229 83 D C -0.496 175.723 176.300 -0.135 0.000 1.188 83 D CA 0.322 54.158 54.000 -0.272 0.000 1.028 83 D CB -0.529 40.186 40.800 -0.141 0.000 1.087 83 D HN 0.385 nan 8.370 nan 0.000 0.510 84 I N 1.966 122.505 120.570 -0.051 0.000 2.436 84 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 84 I C 0.079 176.242 176.117 0.078 0.000 1.010 84 I CA -0.667 60.696 61.300 0.106 0.000 1.098 84 I CB 2.229 40.350 38.000 0.201 0.000 1.266 84 I HN -0.066 nan 8.210 nan 0.000 0.434 85 T N 7.049 121.649 114.554 0.077 0.000 2.758 85 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 85 T C -0.109 174.609 174.700 0.030 0.000 0.981 85 T CA -0.269 61.856 62.100 0.042 0.000 0.965 85 T CB 0.846 69.733 68.868 0.032 0.000 0.927 85 T HN 0.272 nan 8.240 nan 0.000 0.448 86 I N 4.580 125.158 120.570 0.014 0.000 2.339 86 I HA 0.374 4.543 4.170 -0.000 0.000 0.290 86 I C -0.423 175.683 176.117 -0.018 0.000 0.994 86 I CA -0.881 60.411 61.300 -0.013 0.000 1.191 86 I CB 1.198 39.187 38.000 -0.018 0.000 1.343 86 I HN 0.363 nan 8.210 nan 0.000 0.458 87 I N 7.861 128.427 120.570 -0.006 0.000 2.328 87 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 87 I C -0.212 175.911 176.117 0.010 0.000 1.012 87 I CA -0.468 60.832 61.300 -0.000 0.000 1.195 87 I CB 1.036 39.045 38.000 0.015 0.000 1.350 87 I HN 0.410 nan 8.210 nan 0.000 0.464 88 L N 6.962 128.157 121.223 -0.047 0.000 2.272 88 L HA 0.396 4.735 4.340 -0.000 0.000 0.284 88 L C 0.485 177.332 176.870 -0.038 0.000 1.045 88 L CA -0.042 54.743 54.840 -0.092 0.000 0.842 88 L CB 0.746 42.647 42.059 -0.262 0.000 1.224 88 L HN 0.707 nan 8.230 nan 0.000 0.430 89 S N 0.000 115.719 115.700 0.032 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.224 58.200 0.040 0.000 1.107 89 S CB 0.000 63.225 63.200 0.042 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517