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 2xg8_1_D DATA FIRST_RESID 3 DATA SEQUENCE SENYLNHPTF GLLYQICSFG DSKELFATLY AQRLFFLVAF DARGTRFEPI DATA SEQUENCE GRNEARMLVD NRLRQLRRDA SLQEYNQLQQ VFKQTFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.556 174.600 -0.074 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 4 E N 2.279 122.432 120.200 -0.079 0.000 2.289 4 E HA 0.433 4.781 4.350 -0.004 0.000 0.278 4 E C -0.537 175.907 176.600 -0.261 0.000 1.032 4 E CA -0.617 55.663 56.400 -0.199 0.000 0.854 4 E CB 0.770 30.404 29.700 -0.110 0.000 1.046 4 E HN 0.617 nan 8.360 nan 0.000 0.409 5 N N 3.147 121.599 118.700 -0.412 0.000 2.430 5 N HA 0.233 4.971 4.740 -0.004 0.000 0.290 5 N C -1.414 173.947 175.510 -0.249 0.000 1.063 5 N CA -0.442 52.488 53.050 -0.200 0.000 0.883 5 N CB 1.353 39.872 38.487 0.053 0.000 1.465 5 N HN 0.338 nan 8.380 nan 0.000 0.493 6 Y N 0.801 121.244 120.300 0.239 0.000 2.621 6 Y HA 0.724 5.272 4.550 -0.003 0.000 0.334 6 Y C -0.294 175.661 175.900 0.091 0.000 1.074 6 Y CA -1.028 57.199 58.100 0.212 0.000 1.149 6 Y CB 1.686 40.226 38.460 0.135 0.000 1.302 6 Y HN 0.299 nan 8.280 nan 0.000 0.501 7 L N 1.759 123.092 121.223 0.185 0.000 2.549 7 L HA 0.361 4.699 4.340 -0.004 0.000 0.259 7 L C -1.605 175.293 176.870 0.046 0.000 0.934 7 L CA -0.643 54.195 54.840 -0.004 0.000 0.865 7 L CB 2.115 43.955 42.059 -0.364 0.000 1.352 7 L HN 0.617 nan 8.230 nan 0.000 0.410 8 N N 1.861 120.592 118.700 0.051 0.000 2.414 8 N HA 0.212 4.950 4.740 -0.004 0.000 0.256 8 N C -1.000 174.482 175.510 -0.046 0.000 1.029 8 N CA -0.415 52.650 53.050 0.026 0.000 0.948 8 N CB 0.878 39.368 38.487 0.005 0.000 1.102 8 N HN 0.576 nan 8.380 nan 0.000 0.496 9 H N 2.999 121.931 119.070 -0.230 0.000 2.582 9 H HA 0.234 4.787 4.556 -0.004 0.000 0.345 9 H C -1.424 173.689 175.328 -0.359 0.000 1.104 9 H CA -1.345 54.394 56.048 -0.516 0.000 1.390 9 H CB 1.232 30.692 29.762 -0.504 0.000 1.461 9 H HN 0.376 nan 8.280 nan 0.000 0.551 10 P HA -0.039 nan 4.420 nan 0.000 0.225 10 P C 0.664 177.716 177.300 -0.414 0.000 1.156 10 P CA 1.074 63.864 63.100 -0.516 0.000 0.787 10 P CB 0.594 31.976 31.700 -0.531 0.000 0.802 11 T N -1.630 112.618 114.554 -0.509 0.000 2.988 11 T HA 0.138 4.486 4.350 -0.004 0.000 0.240 11 T C 1.045 175.541 174.700 -0.341 0.000 1.014 11 T CA 0.751 62.567 62.100 -0.474 0.000 1.155 11 T CB -0.648 67.744 68.868 -0.793 0.000 0.872 11 T HN 0.018 nan 8.240 nan 0.000 0.440 12 F N 1.536 121.592 119.950 0.175 0.000 2.732 12 F HA 0.410 4.935 4.527 -0.004 0.000 0.303 12 F C 1.870 177.778 175.800 0.180 0.000 1.110 12 F CA -0.155 57.938 58.000 0.155 0.000 1.355 12 F CB -0.336 38.736 39.000 0.120 0.000 1.081 12 F HN 0.397 nan 8.300 nan 0.000 0.565 13 G N 1.203 110.143 108.800 0.232 0.000 2.550 13 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.277 13 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.277 13 G C -0.542 174.474 174.900 0.193 0.000 1.190 13 G CA -0.379 44.862 45.100 0.235 0.000 0.971 13 G HN 0.111 nan 8.290 nan 0.000 0.559 14 L N 0.260 121.591 121.223 0.179 0.000 2.410 14 L HA 0.638 4.976 4.340 -0.004 0.000 0.273 14 L C -0.013 176.878 176.870 0.036 0.000 1.152 14 L CA -0.021 54.841 54.840 0.037 0.000 0.855 14 L CB 0.779 42.784 42.059 -0.091 0.000 1.129 14 L HN 0.581 nan 8.230 nan 0.000 0.463 15 L N 5.750 127.060 121.223 0.144 0.000 2.342 15 L HA 0.520 4.858 4.340 -0.004 0.000 0.271 15 L C -0.817 176.354 176.870 0.501 0.000 1.008 15 L CA -0.383 54.601 54.840 0.240 0.000 0.818 15 L CB 1.615 43.750 42.059 0.126 0.000 1.296 15 L HN 0.583 nan 8.230 nan 0.000 0.427 16 Y N -0.673 119.871 120.300 0.407 0.000 2.485 16 Y HA 0.681 5.229 4.550 -0.004 0.000 0.345 16 Y C -0.242 175.806 175.900 0.246 0.000 0.998 16 Y CA -1.125 57.212 58.100 0.394 0.000 1.059 16 Y CB 1.166 39.817 38.460 0.319 0.000 1.234 16 Y HN 0.655 nan 8.280 nan 0.000 0.461 17 Q N 3.435 123.212 119.800 -0.039 0.000 2.296 17 Q HA 0.316 4.654 4.340 -0.004 0.000 0.262 17 Q C -0.176 175.603 176.000 -0.370 0.000 0.981 17 Q CA -0.073 55.342 55.803 -0.646 0.000 0.905 17 Q CB 0.896 29.276 28.738 -0.598 0.000 1.186 17 Q HN 1.056 nan 8.270 nan 0.000 0.399 18 I N 2.585 122.898 120.570 -0.430 0.000 2.499 18 I HA 0.046 4.214 4.170 -0.004 0.000 0.243 18 I C 0.856 176.871 176.117 -0.170 0.000 1.085 18 I CA 0.409 61.584 61.300 -0.207 0.000 1.422 18 I CB 0.389 38.299 38.000 -0.151 0.000 1.165 18 I HN 0.808 nan 8.210 nan 0.000 0.440 19 C N -2.865 116.304 119.300 -0.218 0.000 3.260 19 C HA 0.614 5.072 4.460 -0.004 0.000 0.366 19 C C -0.330 174.574 174.990 -0.144 0.000 1.537 19 C CA -0.943 57.987 59.018 -0.148 0.000 1.160 19 C CB 1.086 28.782 27.740 -0.073 0.000 1.760 19 C HN 0.146 nan 8.230 nan 0.000 0.432 20 S N -1.122 114.539 115.700 -0.065 0.000 2.681 20 S HA 0.825 5.293 4.470 -0.004 0.000 0.299 20 S C -0.918 173.743 174.600 0.103 0.000 1.113 20 S CA -0.333 57.857 58.200 -0.016 0.000 1.013 20 S CB 1.175 64.351 63.200 -0.041 0.000 1.076 20 S HN 1.038 nan 8.310 nan 0.000 0.534 21 F N 1.075 120.971 119.950 -0.091 0.000 2.802 21 F HA 0.500 5.025 4.527 -0.004 0.000 0.346 21 F C 0.235 175.995 175.800 -0.067 0.000 1.229 21 F CA 0.298 58.253 58.000 -0.074 0.000 1.142 21 F CB 0.635 39.595 39.000 -0.066 0.000 1.146 21 F HN 0.748 nan 8.300 nan 0.000 0.510 22 G N 2.135 110.838 108.800 -0.163 0.000 2.482 22 G HA2 0.115 4.073 3.960 -0.004 0.000 0.201 22 G HA3 0.115 4.073 3.960 -0.004 0.000 0.201 22 G C -1.302 173.539 174.900 -0.098 0.000 3.137 22 G CA -0.544 44.509 45.100 -0.079 0.000 0.798 22 G HN 0.357 nan 8.290 nan 0.000 0.493 23 D N 0.289 120.636 120.400 -0.088 0.000 2.354 23 D HA 0.446 5.084 4.640 -0.004 0.000 0.238 23 D C 1.091 177.332 176.300 -0.097 0.000 1.250 23 D CA 0.218 54.166 54.000 -0.086 0.000 0.911 23 D CB 0.919 41.675 40.800 -0.074 0.000 1.163 23 D HN 0.477 nan 8.370 nan 0.000 0.456 24 S N -1.547 114.101 115.700 -0.087 0.000 2.592 24 S HA 0.317 4.785 4.470 -0.004 0.000 0.243 24 S C -0.158 174.350 174.600 -0.152 0.000 1.160 24 S CA -0.917 57.211 58.200 -0.120 0.000 1.145 24 S CB -0.263 62.869 63.200 -0.113 0.000 0.909 24 S HN 0.423 nan 8.310 nan 0.000 0.487 25 K N 1.509 121.869 120.400 -0.067 0.000 2.477 25 K HA 0.519 4.837 4.320 -0.004 0.000 0.255 25 K C -1.134 175.488 176.600 0.036 0.000 0.952 25 K CA -0.643 55.635 56.287 -0.015 0.000 0.826 25 K CB 1.876 34.460 32.500 0.140 0.000 1.331 25 K HN 0.276 nan 8.250 nan 0.000 0.437 26 E N 1.940 122.165 120.200 0.042 0.000 2.317 26 E HA 0.303 4.651 4.350 -0.004 0.000 0.270 26 E C -1.187 175.423 176.600 0.017 0.000 0.885 26 E CA -1.104 55.301 56.400 0.008 0.000 0.760 26 E CB 2.011 31.685 29.700 -0.043 0.000 1.227 26 E HN 0.298 nan 8.360 nan 0.000 0.434 27 L N 1.767 122.902 121.223 -0.148 0.000 2.292 27 L HA 0.534 4.872 4.340 -0.004 0.000 0.284 27 L C -1.422 175.283 176.870 -0.275 0.000 1.065 27 L CA -0.133 54.638 54.840 -0.116 0.000 0.806 27 L CB 0.126 42.093 42.059 -0.154 0.000 1.175 27 L HN 0.486 nan 8.230 nan 0.000 0.431 28 F N 3.345 123.318 119.950 0.037 0.000 2.593 28 F HA 0.851 5.376 4.527 -0.003 0.000 0.320 28 F C 0.113 175.896 175.800 -0.028 0.000 1.060 28 F CA -0.300 57.689 58.000 -0.017 0.000 0.940 28 F CB 2.089 41.126 39.000 0.063 0.000 1.268 28 F HN 0.621 nan 8.300 nan 0.000 0.475 29 A N 0.137 122.888 122.820 -0.114 0.000 2.515 29 A HA 0.700 5.018 4.320 -0.004 0.000 0.296 29 A C -0.746 176.744 177.584 -0.156 0.000 1.094 29 A CA -0.746 51.092 52.037 -0.330 0.000 0.718 29 A CB 1.013 19.613 19.000 -0.666 0.000 1.307 29 A HN 0.735 nan 8.150 nan 0.000 0.408 30 T N 0.190 114.673 114.554 -0.118 0.000 2.870 30 T HA 0.373 4.721 4.350 -0.004 0.000 0.300 30 T C 0.843 175.620 174.700 0.129 0.000 0.989 30 T CA -0.268 61.837 62.100 0.007 0.000 1.139 30 T CB 0.555 69.363 68.868 -0.100 0.000 0.920 30 T HN 0.538 nan 8.240 nan 0.000 0.537 31 L N 1.846 123.112 121.223 0.070 0.000 2.202 31 L HA 0.158 4.496 4.340 -0.004 0.000 0.205 31 L C 1.803 178.586 176.870 -0.145 0.000 1.083 31 L CA 0.612 55.404 54.840 -0.080 0.000 0.790 31 L CB -0.038 41.835 42.059 -0.311 0.000 0.942 31 L HN 0.823 nan 8.230 nan 0.000 0.452 32 Y N -0.447 119.897 120.300 0.074 0.000 2.448 32 Y HA 0.222 4.770 4.550 -0.003 0.000 0.289 32 Y C 1.210 177.133 175.900 0.037 0.000 1.114 32 Y CA -0.187 57.944 58.100 0.050 0.000 1.235 32 Y CB 0.093 38.594 38.460 0.069 0.000 1.045 32 Y HN 0.121 nan 8.280 nan 0.000 0.554 33 A N 0.243 123.151 122.820 0.146 0.000 2.311 33 A HA 0.636 4.954 4.320 -0.004 0.000 0.334 33 A C -0.729 176.838 177.584 -0.027 0.000 1.139 33 A CA -0.608 51.454 52.037 0.041 0.000 0.830 33 A CB 0.875 19.846 19.000 -0.048 0.000 1.234 33 A HN 0.263 nan 8.150 nan 0.000 0.483 34 Q N 0.047 119.824 119.800 -0.038 0.000 3.090 34 Q HA 0.533 4.871 4.340 -0.004 0.000 0.241 34 Q C -0.702 175.267 176.000 -0.051 0.000 0.958 34 Q CA 0.051 55.828 55.803 -0.043 0.000 0.715 34 Q CB 1.431 30.169 28.738 -0.001 0.000 1.298 34 Q HN 0.667 nan 8.270 nan 0.000 0.468 35 R N 1.254 121.692 120.500 -0.103 0.000 2.634 35 R HA 0.613 4.951 4.340 -0.004 0.000 0.263 35 R C -1.971 174.101 176.300 -0.381 0.000 1.060 35 R CA -0.394 55.560 56.100 -0.243 0.000 0.898 35 R CB 1.259 31.413 30.300 -0.244 0.000 1.253 35 R HN 0.393 nan 8.270 nan 0.000 0.461 36 L N 3.611 124.489 121.223 -0.574 0.000 2.388 36 L HA 0.660 4.998 4.340 -0.004 0.000 0.264 36 L C -1.131 175.285 176.870 -0.757 0.000 0.998 36 L CA -0.823 53.675 54.840 -0.570 0.000 0.817 36 L CB 1.921 43.649 42.059 -0.552 0.000 1.338 36 L HN 0.494 nan 8.230 nan 0.000 0.414 37 F N 1.024 120.728 119.950 -0.409 0.000 2.546 37 F HA 0.665 5.190 4.527 -0.003 0.000 0.320 37 F C -0.540 174.912 175.800 -0.581 0.000 1.076 37 F CA -0.556 57.266 58.000 -0.297 0.000 0.928 37 F CB 1.841 40.709 39.000 -0.221 0.000 1.189 37 F HN 0.064 nan 8.300 nan 0.000 0.465 38 F N 1.859 121.898 119.950 0.149 0.000 2.578 38 F HA 0.507 5.032 4.527 -0.003 0.000 0.311 38 F C -0.838 175.038 175.800 0.128 0.000 1.094 38 F CA -0.748 57.336 58.000 0.140 0.000 0.923 38 F CB 1.950 41.064 39.000 0.190 0.000 1.230 38 F HN 0.215 nan 8.300 nan 0.000 0.450 39 L N 4.256 125.619 121.223 0.234 0.000 2.287 39 L HA 0.590 4.928 4.340 -0.004 0.000 0.280 39 L C -1.040 175.907 176.870 0.129 0.000 1.055 39 L CA -0.461 54.436 54.840 0.094 0.000 0.863 39 L CB 0.452 42.486 42.059 -0.041 0.000 1.245 39 L HN 0.388 nan 8.230 nan 0.000 0.432 40 V N 3.699 123.700 119.914 0.145 0.000 2.617 40 V HA 0.865 4.983 4.120 -0.004 0.000 0.298 40 V C 0.263 176.337 176.094 -0.034 0.000 1.048 40 V CA -0.352 61.946 62.300 -0.003 0.000 0.964 40 V CB 1.396 33.197 31.823 -0.037 0.000 1.004 40 V HN 0.812 nan 8.190 nan 0.000 0.466 41 A N 3.440 126.211 122.820 -0.082 0.000 2.606 41 A HA 0.848 5.166 4.320 -0.004 0.000 0.293 41 A C -1.304 176.326 177.584 0.077 0.000 1.082 41 A CA -0.609 51.345 52.037 -0.139 0.000 0.685 41 A CB 1.400 20.360 19.000 -0.067 0.000 1.284 41 A HN 0.637 nan 8.150 nan 0.000 0.408 42 F N 1.589 121.514 119.950 -0.041 0.000 2.388 42 F HA 0.288 4.813 4.527 -0.003 0.000 0.358 42 F C 0.707 176.498 175.800 -0.015 0.000 1.122 42 F CA -1.077 56.900 58.000 -0.038 0.000 1.056 42 F CB 1.640 40.624 39.000 -0.026 0.000 1.155 42 F HN 0.763 nan 8.300 nan 0.000 0.461 43 D N 2.421 122.920 120.400 0.166 0.000 2.120 43 D HA -0.026 4.612 4.640 -0.004 0.000 0.202 43 D C 0.687 177.034 176.300 0.078 0.000 0.972 43 D CA 0.538 54.594 54.000 0.094 0.000 0.837 43 D CB -0.001 40.843 40.800 0.072 0.000 0.989 43 D HN 0.378 nan 8.370 nan 0.000 0.469 44 A N -0.449 122.417 122.820 0.076 0.000 2.763 44 A HA 0.643 4.961 4.320 -0.004 0.000 0.325 44 A C 1.338 178.947 177.584 0.041 0.000 1.209 44 A CA -0.154 51.928 52.037 0.076 0.000 0.764 44 A CB 0.863 19.921 19.000 0.096 0.000 1.120 44 A HN 0.173 nan 8.150 nan 0.000 0.463 45 R N 0.930 121.452 120.500 0.038 0.000 2.070 45 R HA 0.339 4.677 4.340 -0.004 0.000 0.233 45 R C 1.535 177.843 176.300 0.014 0.000 1.137 45 R CA 2.611 58.726 56.100 0.025 0.000 0.945 45 R CB -0.756 29.560 30.300 0.028 0.000 0.845 45 R HN 2.200 nan 8.270 nan 0.000 0.430 46 G N -3.489 105.320 108.800 0.015 0.000 2.483 46 G HA2 0.265 4.223 3.960 -0.004 0.000 0.090 46 G HA3 0.265 4.223 3.960 -0.004 0.000 0.090 46 G C 0.496 175.422 174.900 0.044 0.000 0.984 46 G CA 0.776 45.898 45.100 0.037 0.000 1.325 46 G HN 1.217 nan 8.290 nan 0.000 0.561 47 T N 1.682 116.260 114.554 0.041 0.000 2.964 47 T HA -0.180 4.168 4.350 -0.004 0.000 0.458 47 T C 0.714 175.416 174.700 0.004 0.000 0.776 47 T CA 1.538 63.651 62.100 0.023 0.000 2.376 47 T CB -1.353 67.465 68.868 -0.083 0.000 1.655 47 T HN 0.715 nan 8.240 nan 0.000 0.574 48 R N 1.348 121.849 120.500 0.002 0.000 2.738 48 R HA 0.675 5.013 4.340 -0.004 0.000 0.275 48 R C -0.139 176.055 176.300 -0.177 0.000 1.121 48 R CA -0.124 56.004 56.100 0.048 0.000 1.207 48 R CB 0.410 30.754 30.300 0.074 0.000 1.141 48 R HN 0.453 nan 8.270 nan 0.000 0.571 49 F N -0.093 119.948 119.950 0.152 0.000 2.588 49 F HA 0.202 4.727 4.527 -0.004 0.000 0.318 49 F C -0.628 175.329 175.800 0.262 0.000 1.155 49 F CA -0.776 57.356 58.000 0.220 0.000 0.967 49 F CB 2.046 41.194 39.000 0.247 0.000 1.236 49 F HN 0.493 nan 8.300 nan 0.000 0.455 50 E N 3.711 124.160 120.200 0.416 0.000 2.263 50 E HA 0.528 4.876 4.350 -0.004 0.000 0.268 50 E C -3.312 173.435 176.600 0.244 0.000 0.884 50 E CA -2.279 54.303 56.400 0.303 0.000 0.766 50 E CB 2.963 32.763 29.700 0.167 0.000 1.196 50 E HN 0.126 nan 8.360 nan 0.000 0.416 51 P HA 0.356 nan 4.420 nan 0.000 0.281 51 P C -0.272 176.938 177.300 -0.150 0.000 1.249 51 P CA -0.540 62.434 63.100 -0.211 0.000 0.810 51 P CB 1.159 32.695 31.700 -0.273 0.000 1.008 52 I N -1.997 118.449 120.570 -0.207 0.000 2.769 52 I HA 0.699 4.866 4.170 -0.004 0.000 0.298 52 I C 0.093 176.138 176.117 -0.120 0.000 1.128 52 I CA -1.292 59.925 61.300 -0.137 0.000 1.031 52 I CB 2.209 40.123 38.000 -0.144 0.000 1.235 52 I HN 0.311 nan 8.210 nan 0.000 0.423 53 G N 3.210 111.949 108.800 -0.101 0.000 2.636 53 G HA2 0.216 4.174 3.960 -0.004 0.000 0.246 53 G HA3 0.216 4.174 3.960 -0.004 0.000 0.246 53 G C 0.719 175.538 174.900 -0.135 0.000 1.216 53 G CA -0.365 44.690 45.100 -0.074 0.000 0.854 53 G HN 0.997 nan 8.290 nan 0.000 0.572 54 R N 0.010 120.452 120.500 -0.098 0.000 2.115 54 R HA -0.049 4.289 4.340 -0.004 0.000 0.230 54 R C 1.651 177.762 176.300 -0.315 0.000 1.111 54 R CA 1.428 57.348 56.100 -0.301 0.000 0.976 54 R CB -0.269 30.012 30.300 -0.031 0.000 0.870 54 R HN 0.415 nan 8.270 nan 0.000 0.445 55 N N 1.107 119.702 118.700 -0.174 0.000 2.188 55 N HA -0.183 4.555 4.740 -0.004 0.000 0.184 55 N C 1.570 176.983 175.510 -0.162 0.000 1.018 55 N CA 1.579 54.544 53.050 -0.143 0.000 0.858 55 N CB -0.192 38.243 38.487 -0.087 0.000 0.989 55 N HN 0.520 nan 8.380 nan 0.000 0.426 56 E N 0.913 121.011 120.200 -0.170 0.000 2.017 56 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 56 E C 1.919 178.373 176.600 -0.243 0.000 0.997 56 E CA 1.256 57.553 56.400 -0.170 0.000 0.804 56 E CB -0.107 29.502 29.700 -0.153 0.000 0.757 56 E HN 0.278 nan 8.360 nan 0.000 0.448 57 A N 1.198 123.798 122.820 -0.367 0.000 1.903 57 A HA -0.305 4.013 4.320 -0.004 0.000 0.219 57 A C 2.193 179.536 177.584 -0.401 0.000 1.191 57 A CA 2.265 54.004 52.037 -0.496 0.000 0.638 57 A CB -0.767 17.633 19.000 -1.001 0.000 0.823 57 A HN 0.210 nan 8.150 nan 0.000 0.451 58 R N -0.628 119.641 120.500 -0.384 0.000 2.091 58 R HA -0.059 4.278 4.340 -0.004 0.000 0.238 58 R C 2.140 178.349 176.300 -0.151 0.000 1.136 58 R CA 2.202 58.156 56.100 -0.243 0.000 0.959 58 R CB -0.549 29.635 30.300 -0.193 0.000 0.856 58 R HN 0.618 nan 8.270 nan 0.000 0.437 59 M N -0.436 119.083 119.600 -0.136 0.000 2.099 59 M HA -0.134 4.344 4.480 -0.004 0.000 0.262 59 M C 2.040 178.309 176.300 -0.051 0.000 1.067 59 M CA 1.592 56.845 55.300 -0.079 0.000 1.124 59 M CB -0.249 32.312 32.600 -0.065 0.000 1.353 59 M HN 0.153 nan 8.290 nan 0.000 0.410 60 L N -0.690 120.489 121.223 -0.075 0.000 2.046 60 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 60 L C 2.343 179.226 176.870 0.022 0.000 1.077 60 L CA 0.900 55.742 54.840 0.003 0.000 0.747 60 L CB -0.808 41.159 42.059 -0.153 0.000 0.896 60 L HN 0.159 nan 8.230 nan 0.000 0.432 61 V N -0.526 119.354 119.914 -0.056 0.000 2.427 61 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 61 V C 2.030 178.112 176.094 -0.021 0.000 1.051 61 V CA 1.777 64.052 62.300 -0.040 0.000 1.048 61 V CB -0.530 31.248 31.823 -0.076 0.000 0.666 61 V HN 0.368 nan 8.190 nan 0.000 0.456 62 D N 0.806 121.188 120.400 -0.029 0.000 2.103 62 D HA -0.171 4.467 4.640 -0.004 0.000 0.190 62 D C 2.008 178.304 176.300 -0.007 0.000 0.997 62 D CA 1.915 55.903 54.000 -0.020 0.000 0.833 62 D CB -0.353 40.432 40.800 -0.026 0.000 0.961 62 D HN 0.534 nan 8.370 nan 0.000 0.447 63 N N -0.620 118.083 118.700 0.005 0.000 2.331 63 N HA -0.078 4.660 4.740 -0.004 0.000 0.180 63 N C 1.580 177.092 175.510 0.004 0.000 1.019 63 N CA 0.429 53.482 53.050 0.006 0.000 0.881 63 N CB 0.104 38.601 38.487 0.016 0.000 0.972 63 N HN -0.044 nan 8.380 nan 0.000 0.435 64 R N 0.960 121.472 120.500 0.020 0.000 2.066 64 R HA 0.058 4.396 4.340 -0.004 0.000 0.232 64 R C 1.732 178.028 176.300 -0.006 0.000 1.131 64 R CA 0.930 57.036 56.100 0.009 0.000 0.955 64 R CB -0.870 29.451 30.300 0.036 0.000 0.851 64 R HN 0.140 nan 8.270 nan 0.000 0.432 65 L N 0.422 121.642 121.223 -0.005 0.000 2.042 65 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 65 L C 2.274 179.139 176.870 -0.008 0.000 1.076 65 L CA 1.851 56.686 54.840 -0.009 0.000 0.749 65 L CB -0.382 41.672 42.059 -0.009 0.000 0.893 65 L HN 0.092 nan 8.230 nan 0.000 0.432 66 R N -0.586 119.909 120.500 -0.009 0.000 2.070 66 R HA -0.201 4.137 4.340 -0.004 0.000 0.233 66 R C 2.289 178.582 176.300 -0.012 0.000 1.137 66 R CA 1.846 57.940 56.100 -0.009 0.000 0.945 66 R CB -0.572 29.721 30.300 -0.010 0.000 0.845 66 R HN 0.677 nan 8.270 nan 0.000 0.430 67 Q N 0.161 119.950 119.800 -0.017 0.000 2.224 67 Q HA -0.109 4.228 4.340 -0.004 0.000 0.203 67 Q C 1.837 177.825 176.000 -0.021 0.000 0.970 67 Q CA 1.288 57.077 55.803 -0.023 0.000 0.865 67 Q CB -0.213 28.504 28.738 -0.035 0.000 0.922 67 Q HN 0.357 nan 8.270 nan 0.000 0.445 68 L N 0.451 121.663 121.223 -0.019 0.000 2.072 68 L HA -0.158 4.180 4.340 -0.004 0.000 0.205 68 L C 3.229 180.094 176.870 -0.008 0.000 1.079 68 L CA 1.489 56.319 54.840 -0.016 0.000 0.752 68 L CB -0.710 41.339 42.059 -0.018 0.000 0.906 68 L HN 0.393 nan 8.230 nan 0.000 0.436 69 R N 1.159 121.657 120.500 -0.004 0.000 2.103 69 R HA -0.170 4.168 4.340 -0.004 0.000 0.242 69 R C 1.889 178.192 176.300 0.005 0.000 1.142 69 R CA 1.821 57.923 56.100 0.004 0.000 0.960 69 R CB -1.306 28.996 30.300 0.003 0.000 0.858 69 R HN 0.469 nan 8.270 nan 0.000 0.439 70 R N 1.225 121.724 120.500 -0.001 0.000 2.893 70 R HA 0.143 4.481 4.340 -0.004 0.000 0.317 70 R C -1.099 175.200 176.300 -0.003 0.000 1.239 70 R CA -0.282 55.818 56.100 -0.000 0.000 1.128 70 R CB -0.901 29.397 30.300 -0.003 0.000 1.377 70 R HN 0.496 nan 8.270 nan 0.000 0.583 71 D N 0.311 120.710 120.400 -0.001 0.000 2.210 71 D HA 0.282 4.919 4.640 -0.004 0.000 0.249 71 D C 0.656 176.961 176.300 0.008 0.000 1.078 71 D CA -0.036 53.963 54.000 -0.003 0.000 0.875 71 D CB 2.054 42.848 40.800 -0.009 0.000 1.175 71 D HN 0.131 nan 8.370 nan 0.000 0.440 72 A N 3.246 126.071 122.820 0.008 0.000 1.865 72 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 72 A C 2.231 179.832 177.584 0.030 0.000 1.191 72 A CA 1.758 53.805 52.037 0.017 0.000 0.623 72 A CB -0.639 18.369 19.000 0.013 0.000 0.826 72 A HN 0.623 nan 8.150 nan 0.000 0.444 73 S N -0.691 115.024 115.700 0.026 0.000 2.400 73 S HA -0.099 4.369 4.470 -0.004 0.000 0.232 73 S C 1.833 176.470 174.600 0.061 0.000 1.025 73 S CA 1.266 59.489 58.200 0.039 0.000 0.993 73 S CB -0.399 62.811 63.200 0.016 0.000 0.808 73 S HN 0.496 nan 8.310 nan 0.000 0.478 74 L N 0.927 122.175 121.223 0.042 0.000 2.007 74 L HA -0.150 4.188 4.340 -0.004 0.000 0.205 74 L C 2.612 179.543 176.870 0.103 0.000 1.073 74 L CA 1.409 56.282 54.840 0.055 0.000 0.744 74 L CB -0.438 41.633 42.059 0.021 0.000 0.898 74 L HN 0.318 nan 8.230 nan 0.000 0.435 75 Q N -0.374 119.467 119.800 0.068 0.000 2.077 75 Q HA -0.338 4.000 4.340 -0.004 0.000 0.206 75 Q C 2.006 178.050 176.000 0.074 0.000 0.989 75 Q CA 2.312 58.153 55.803 0.063 0.000 0.853 75 Q CB -0.186 28.575 28.738 0.037 0.000 0.907 75 Q HN 0.479 nan 8.270 nan 0.000 0.418 76 E N -0.435 119.809 120.200 0.074 0.000 2.147 76 E HA -0.277 4.071 4.350 -0.004 0.000 0.199 76 E C 1.715 178.376 176.600 0.101 0.000 1.005 76 E CA 1.429 57.874 56.400 0.075 0.000 0.810 76 E CB -0.142 29.601 29.700 0.071 0.000 0.736 76 E HN 0.449 nan 8.360 nan 0.000 0.460 77 Y N 0.980 121.287 120.300 0.011 0.000 2.176 77 Y HA -0.107 4.441 4.550 -0.003 0.000 0.291 77 Y C 2.041 177.949 175.900 0.013 0.000 1.122 77 Y CA 1.703 59.808 58.100 0.008 0.000 1.128 77 Y CB -0.286 38.172 38.460 -0.004 0.000 1.005 77 Y HN 0.028 nan 8.280 nan 0.000 0.509 78 N N 0.630 119.431 118.700 0.168 0.000 2.192 78 N HA -0.245 4.493 4.740 -0.004 0.000 0.188 78 N C 1.799 177.291 175.510 -0.030 0.000 1.013 78 N CA 1.679 54.770 53.050 0.069 0.000 0.863 78 N CB -0.404 38.149 38.487 0.111 0.000 0.990 78 N HN 0.627 nan 8.380 nan 0.000 0.430 79 Q N 0.345 120.135 119.800 -0.017 0.000 2.062 79 Q HA 0.009 4.347 4.340 -0.004 0.000 0.196 79 Q C 2.216 178.194 176.000 -0.037 0.000 0.967 79 Q CA 0.485 56.278 55.803 -0.017 0.000 0.832 79 Q CB -0.083 28.658 28.738 0.004 0.000 0.899 79 Q HN 0.360 nan 8.270 nan 0.000 0.442 80 L N 0.767 121.954 121.223 -0.060 0.000 2.129 80 L HA -0.266 4.072 4.340 -0.004 0.000 0.212 80 L C 2.555 179.386 176.870 -0.065 0.000 1.087 80 L CA 1.620 56.437 54.840 -0.038 0.000 0.757 80 L CB -0.243 41.782 42.059 -0.056 0.000 0.896 80 L HN 0.414 nan 8.230 nan 0.000 0.434 81 Q N -0.543 119.115 119.800 -0.236 0.000 1.967 81 Q HA -0.278 4.060 4.340 -0.004 0.000 0.202 81 Q C 2.228 178.211 176.000 -0.029 0.000 0.985 81 Q CA 2.172 57.848 55.803 -0.212 0.000 0.839 81 Q CB -0.200 28.333 28.738 -0.341 0.000 0.906 81 Q HN 0.627 nan 8.270 nan 0.000 0.423 82 Q N -0.677 119.106 119.800 -0.028 0.000 2.156 82 Q HA -0.212 4.126 4.340 -0.004 0.000 0.211 82 Q C 2.059 178.074 176.000 0.026 0.000 0.995 82 Q CA 1.939 57.745 55.803 0.005 0.000 0.877 82 Q CB -0.022 28.715 28.738 -0.001 0.000 0.920 82 Q HN 0.279 nan 8.270 nan 0.000 0.416 83 V N -0.363 119.571 119.914 0.034 0.000 2.685 83 V HA -0.143 3.975 4.120 -0.004 0.000 0.244 83 V C 1.690 177.814 176.094 0.051 0.000 1.054 83 V CA 0.873 63.185 62.300 0.019 0.000 1.076 83 V CB -0.459 31.365 31.823 0.001 0.000 0.725 83 V HN 0.322 nan 8.190 nan 0.000 0.467 84 F N 1.924 121.869 119.950 -0.008 0.000 2.085 84 F HA -0.338 4.187 4.527 -0.003 0.000 0.299 84 F C 2.450 178.309 175.800 0.098 0.000 1.096 84 F CA 2.681 60.733 58.000 0.086 0.000 1.227 84 F CB -0.176 38.871 39.000 0.079 0.000 0.983 84 F HN 0.063 nan 8.300 nan 0.000 0.482 85 K N 0.454 120.923 120.400 0.115 0.000 1.973 85 K HA -0.294 4.023 4.320 -0.004 0.000 0.212 85 K C 2.212 178.744 176.600 -0.114 0.000 1.047 85 K CA 2.040 58.332 56.287 0.008 0.000 0.937 85 K CB -0.643 31.913 32.500 0.094 0.000 0.721 85 K HN 0.640 nan 8.250 nan 0.000 0.440 86 Q N -0.361 119.388 119.800 -0.084 0.000 2.234 86 Q HA -0.131 4.207 4.340 -0.004 0.000 0.206 86 Q C 1.699 177.579 176.000 -0.200 0.000 0.980 86 Q CA 1.899 57.636 55.803 -0.110 0.000 0.869 86 Q CB -0.430 28.262 28.738 -0.078 0.000 0.912 86 Q HN 0.218 nan 8.270 nan 0.000 0.436 87 T N -0.035 114.333 114.554 -0.309 0.000 2.732 87 T HA 0.001 4.348 4.350 -0.004 0.000 0.261 87 T C 0.936 175.204 174.700 -0.719 0.000 1.040 87 T CA 1.463 63.229 62.100 -0.556 0.000 1.145 87 T CB -0.134 68.279 68.868 -0.758 0.000 0.866 87 T HN 0.345 nan 8.240 nan 0.000 0.427 88 F N -0.319 119.399 119.950 -0.386 0.000 2.482 88 F HA 0.435 4.960 4.527 -0.003 0.000 0.278 88 F C 1.043 176.666 175.800 -0.294 0.000 0.969 88 F CA -0.631 57.140 58.000 -0.381 0.000 1.223 88 F CB -0.377 38.265 39.000 -0.596 0.000 1.140 88 F HN 0.004 nan 8.300 nan 0.000 0.672 89 L N 0.000 121.130 121.223 -0.156 0.000 2.949 89 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 89 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 89 L CB 0.000 42.063 42.059 0.006 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502