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 2apf_1_A DATA FIRST_RESID -1 DATA SEQUENCE ILEAAVTQSP RNKVAVTGEK VTLScQQTNN HNNMYWYRQD TGHGLRLIHY DATA SEQUENCE SYGVGNTEKG DIPDGXYEAS RPSQEQFSLI LELATPSQTT VYFcASGGGG DATA SEQUENCE TLYXXXXXXF GAGTRLSVL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.129 176.117 0.021 0.000 1.063 -1 I CA 0.000 61.316 61.300 0.027 0.000 1.566 -1 I CB 0.000 38.023 38.000 0.039 0.000 1.214 0 L N -0.595 120.641 121.223 0.023 0.000 2.509 0 L HA 0.347 4.688 4.340 0.000 0.000 0.222 0 L C 0.951 177.835 176.870 0.023 0.000 1.123 0 L CA 0.731 55.583 54.840 0.019 0.000 0.856 0 L CB -0.364 41.706 42.059 0.019 0.000 0.985 0 L HN 0.571 nan 8.230 nan 0.000 0.456 1 E N 0.781 121.000 120.200 0.032 0.000 2.414 1 E HA 0.405 4.755 4.350 0.000 0.000 0.208 1 E C 0.497 177.129 176.600 0.054 0.000 0.820 1 E CA 0.396 56.821 56.400 0.041 0.000 1.143 1 E CB 0.752 30.480 29.700 0.045 0.000 1.150 1 E HN 0.422 nan 8.360 nan 0.000 0.540 2 A N 0.434 123.288 122.820 0.056 0.000 2.374 2 A HA 0.758 5.078 4.320 0.000 0.000 0.317 2 A C 0.671 178.281 177.584 0.044 0.000 1.094 2 A CA -0.068 52.015 52.037 0.077 0.000 0.765 2 A CB 1.258 20.320 19.000 0.104 0.000 1.268 2 A HN 0.136 nan 8.150 nan 0.000 0.438 3 A N 1.222 124.062 122.820 0.033 0.000 2.066 3 A HA 0.366 4.686 4.320 0.000 0.000 0.218 3 A C 0.591 178.157 177.584 -0.030 0.000 1.157 3 A CA 1.288 53.280 52.037 -0.075 0.000 0.670 3 A CB -0.165 18.674 19.000 -0.267 0.000 0.804 3 A HN 0.957 nan 8.150 nan 0.000 0.453 4 V N 0.511 120.465 119.914 0.066 0.000 2.444 4 V HA 0.434 4.554 4.120 0.000 0.000 0.294 4 V C -0.571 175.578 176.094 0.092 0.000 1.022 4 V CA -0.408 61.943 62.300 0.085 0.000 0.850 4 V CB 1.593 33.499 31.823 0.139 0.000 0.992 4 V HN 0.186 nan 8.190 nan 0.000 0.426 5 T N 5.065 119.664 114.554 0.074 0.000 2.792 5 T HA 0.458 4.808 4.350 0.000 0.000 0.280 5 T C -0.506 174.252 174.700 0.096 0.000 0.990 5 T CA -0.410 61.740 62.100 0.083 0.000 0.960 5 T CB 1.422 70.329 68.868 0.065 0.000 0.939 5 T HN 0.663 nan 8.240 nan 0.000 0.439 6 Q N 1.843 121.712 119.800 0.114 0.000 2.256 6 Q HA 0.683 5.023 4.340 0.000 0.000 0.257 6 Q C -0.625 175.459 176.000 0.139 0.000 0.936 6 Q CA -0.716 55.180 55.803 0.154 0.000 0.903 6 Q CB 1.550 30.392 28.738 0.174 0.000 1.263 6 Q HN 0.805 nan 8.270 nan 0.000 0.440 7 S N 1.534 117.325 115.700 0.152 0.000 2.536 7 S HA 0.670 5.140 4.470 0.000 0.000 0.271 7 S C -2.852 171.796 174.600 0.080 0.000 1.134 7 S CA -1.473 56.787 58.200 0.099 0.000 0.897 7 S CB 1.766 65.010 63.200 0.074 0.000 1.094 7 S HN 0.285 nan 8.310 nan 0.000 0.473 8 P HA 0.461 nan 4.420 nan 0.000 0.277 8 P C 0.439 177.771 177.300 0.054 0.000 1.271 8 P CA -0.706 62.419 63.100 0.041 0.000 0.795 8 P CB 0.616 32.328 31.700 0.018 0.000 1.101 9 R N -0.419 120.108 120.500 0.046 0.000 2.193 9 R HA 0.180 4.520 4.340 0.000 0.000 0.213 9 R C 0.271 176.590 176.300 0.031 0.000 1.055 9 R CA 0.873 56.999 56.100 0.044 0.000 0.995 9 R CB -0.500 29.826 30.300 0.043 0.000 0.893 9 R HN 0.569 nan 8.270 nan 0.000 0.459 10 N N 0.543 119.259 118.700 0.026 0.000 2.229 10 N HA 0.236 4.976 4.740 0.000 0.000 0.298 10 N C -1.265 174.252 175.510 0.011 0.000 1.114 10 N CA -0.626 52.436 53.050 0.021 0.000 0.776 10 N CB 2.701 41.200 38.487 0.019 0.000 1.501 10 N HN -0.260 nan 8.380 nan 0.000 0.474 11 K N 0.932 121.337 120.400 0.008 0.000 2.565 11 K HA 0.369 4.689 4.320 0.000 0.000 0.251 11 K C -1.949 174.650 176.600 -0.001 0.000 0.956 11 K CA -0.442 55.841 56.287 -0.007 0.000 0.809 11 K CB 1.356 33.837 32.500 -0.031 0.000 1.267 11 K HN 0.244 nan 8.250 nan 0.000 0.438 12 V N 3.248 123.159 119.914 -0.005 0.000 2.384 12 V HA 0.865 4.985 4.120 0.000 0.000 0.287 12 V C -0.285 175.801 176.094 -0.013 0.000 1.020 12 V CA -0.700 61.598 62.300 -0.004 0.000 0.850 12 V CB 1.120 32.943 31.823 -0.000 0.000 0.987 12 V HN 0.882 nan 8.190 nan 0.000 0.436 13 A N 4.499 127.310 122.820 -0.015 0.000 2.356 13 A HA 0.903 5.223 4.320 0.000 0.000 0.323 13 A C -0.738 176.835 177.584 -0.019 0.000 1.119 13 A CA -0.640 51.382 52.037 -0.024 0.000 0.790 13 A CB 1.835 20.813 19.000 -0.037 0.000 1.273 13 A HN 0.591 nan 8.150 nan 0.000 0.452 14 V N 1.395 121.296 119.914 -0.022 0.000 2.481 14 V HA 0.296 4.416 4.120 0.000 0.000 0.286 14 V C 0.704 176.782 176.094 -0.026 0.000 1.042 14 V CA -0.363 61.925 62.300 -0.020 0.000 0.928 14 V CB 1.506 33.318 31.823 -0.018 0.000 0.986 14 V HN 0.998 nan 8.190 nan 0.000 0.462 15 T N 4.343 118.883 114.554 -0.023 0.000 2.830 15 T HA 0.246 4.596 4.350 0.000 0.000 0.282 15 T C 1.266 175.946 174.700 -0.033 0.000 1.024 15 T CA 1.574 63.656 62.100 -0.029 0.000 1.144 15 T CB -0.047 68.807 68.868 -0.023 0.000 1.035 15 T HN 1.474 nan 8.240 nan 0.000 0.507 16 G N 3.069 111.843 108.800 -0.043 0.000 2.234 16 G HA2 -0.207 3.754 3.960 0.000 0.000 0.235 16 G HA3 -0.207 3.754 3.960 0.000 0.000 0.235 16 G C -0.017 174.855 174.900 -0.047 0.000 0.997 16 G CA -0.007 45.066 45.100 -0.044 0.000 0.623 16 G HN 0.709 nan 8.290 nan 0.000 0.514 17 E N 0.982 121.154 120.200 -0.047 0.000 2.383 17 E HA 0.363 4.713 4.350 0.000 0.000 0.264 17 E C 0.428 176.989 176.600 -0.065 0.000 1.050 17 E CA -0.277 56.093 56.400 -0.050 0.000 0.896 17 E CB 0.778 30.451 29.700 -0.045 0.000 0.982 17 E HN 0.308 nan 8.360 nan 0.000 0.424 18 K N 2.050 122.411 120.400 -0.065 0.000 2.322 18 K HA 0.194 4.514 4.320 0.000 0.000 0.283 18 K C -1.180 175.368 176.600 -0.087 0.000 1.042 18 K CA -0.242 55.998 56.287 -0.078 0.000 0.958 18 K CB 0.620 33.079 32.500 -0.069 0.000 0.984 18 K HN 0.188 nan 8.250 nan 0.000 0.473 19 V N 3.476 123.323 119.914 -0.112 0.000 2.588 19 V HA 0.295 4.415 4.120 0.000 0.000 0.304 19 V C -0.655 175.343 176.094 -0.160 0.000 1.042 19 V CA -0.784 61.439 62.300 -0.128 0.000 0.877 19 V CB 2.124 33.860 31.823 -0.145 0.000 0.996 19 V HN 0.859 nan 8.190 nan 0.000 0.425 20 T N 6.180 120.644 114.554 -0.150 0.000 2.812 20 T HA 0.654 5.004 4.350 0.000 0.000 0.282 20 T C -0.529 174.060 174.700 -0.186 0.000 0.990 20 T CA -0.363 61.633 62.100 -0.174 0.000 0.960 20 T CB 1.003 69.800 68.868 -0.119 0.000 0.948 20 T HN 0.358 nan 8.240 nan 0.000 0.438 21 L N 2.357 123.403 121.223 -0.294 0.000 2.317 21 L HA 0.650 4.990 4.340 0.000 0.000 0.281 21 L C 0.510 177.362 176.870 -0.031 0.000 1.024 21 L CA -0.896 53.804 54.840 -0.234 0.000 0.810 21 L CB 1.749 43.503 42.059 -0.508 0.000 1.240 21 L HN 0.562 nan 8.230 nan 0.000 0.427 22 S N 1.942 117.733 115.700 0.152 0.000 2.480 22 S HA 0.373 4.843 4.470 0.000 0.000 0.286 22 S C -0.710 174.128 174.600 0.397 0.000 1.180 22 S CA -0.513 57.828 58.200 0.235 0.000 1.075 22 S CB 1.112 64.389 63.200 0.129 0.000 0.996 22 S HN 0.717 nan 8.310 nan 0.000 0.487 23 c N 5.747 124.586 118.600 0.398 0.000 2.301 23 c HA 0.603 5.173 4.570 0.000 0.000 0.323 23 c C -0.437 173.745 174.090 0.153 0.000 1.265 23 c CA -0.395 56.057 56.329 0.205 0.000 1.503 23 c CB 0.147 42.659 42.510 0.002 0.000 2.195 23 c HN 0.967 nan 8.230 nan 0.000 0.477 24 Q N 4.130 123.992 119.800 0.103 0.000 2.325 24 Q HA 0.597 4.937 4.340 0.000 0.000 0.270 24 Q C -1.128 174.896 176.000 0.041 0.000 1.020 24 Q CA -0.247 55.600 55.803 0.073 0.000 0.785 24 Q CB 1.448 30.223 28.738 0.062 0.000 1.259 24 Q HN 0.869 nan 8.270 nan 0.000 0.452 25 Q N 0.903 120.713 119.800 0.016 0.000 2.365 25 Q HA 0.459 4.799 4.340 0.000 0.000 0.269 25 Q C -0.428 175.508 176.000 -0.108 0.000 1.061 25 Q CA -0.715 55.059 55.803 -0.048 0.000 0.816 25 Q CB 1.728 30.448 28.738 -0.030 0.000 1.325 25 Q HN 0.558 nan 8.270 nan 0.000 0.446 26 T N -1.896 112.562 114.554 -0.160 0.000 3.134 26 T HA 0.262 4.612 4.350 0.000 0.000 0.260 26 T C 0.031 174.594 174.700 -0.227 0.000 1.027 26 T CA -0.258 61.753 62.100 -0.148 0.000 0.913 26 T CB -0.258 68.553 68.868 -0.095 0.000 1.046 26 T HN 0.513 nan 8.240 nan 0.000 0.553 27 N N 2.237 120.688 118.700 -0.415 0.000 2.235 27 N HA 0.191 4.931 4.740 0.000 0.000 0.209 27 N C 0.499 175.769 175.510 -0.401 0.000 1.122 27 N CA -0.150 52.582 53.050 -0.531 0.000 0.845 27 N CB -0.217 37.711 38.487 -0.932 0.000 1.004 27 N HN 0.354 nan 8.380 nan 0.000 0.499 28 N N 0.341 118.890 118.700 -0.251 0.000 2.741 28 N HA -0.248 4.493 4.740 0.000 0.000 0.251 28 N C -1.123 174.373 175.510 -0.023 0.000 1.112 28 N CA 0.555 53.541 53.050 -0.107 0.000 0.750 28 N CB -2.071 36.379 38.487 -0.062 0.000 1.119 28 N HN 0.555 nan 8.380 nan 0.000 0.561 29 H N -0.253 118.784 119.070 -0.055 0.000 3.001 29 H HA 0.035 4.591 4.556 0.000 0.000 0.334 29 H C 1.229 176.535 175.328 -0.037 0.000 1.034 29 H CA -0.229 55.795 56.048 -0.039 0.000 1.420 29 H CB 0.639 30.375 29.762 -0.042 0.000 1.405 29 H HN 0.242 nan 8.280 nan 0.000 0.593 30 N N 1.990 120.753 118.700 0.106 0.000 2.173 30 N HA -0.097 4.643 4.740 0.000 0.000 0.184 30 N C -0.281 175.213 175.510 -0.027 0.000 1.025 30 N CA 0.847 53.919 53.050 0.038 0.000 0.852 30 N CB 0.036 38.551 38.487 0.047 0.000 0.998 30 N HN 0.595 nan 8.380 nan 0.000 0.427 31 N N 0.229 118.897 118.700 -0.054 0.000 2.479 31 N HA 0.366 5.106 4.740 0.000 0.000 0.285 31 N C -0.511 174.757 175.510 -0.403 0.000 1.075 31 N CA -0.045 52.852 53.050 -0.256 0.000 0.967 31 N CB 1.453 39.827 38.487 -0.188 0.000 1.137 31 N HN -0.017 nan 8.380 nan 0.000 0.472 32 M N 1.847 121.006 119.600 -0.735 0.000 2.572 32 M HA 0.472 4.952 4.480 0.000 0.000 0.299 32 M C -1.559 174.207 176.300 -0.890 0.000 1.205 32 M CA -0.729 54.188 55.300 -0.639 0.000 0.876 32 M CB 1.959 34.279 32.600 -0.468 0.000 1.728 32 M HN 0.462 nan 8.290 nan 0.000 0.458 33 Y N -0.864 119.376 120.300 -0.100 0.000 2.534 33 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 33 Y C -1.514 174.432 175.900 0.077 0.000 1.031 33 Y CA -0.758 57.358 58.100 0.028 0.000 1.022 33 Y CB 1.682 40.076 38.460 -0.110 0.000 1.292 33 Y HN 0.649 nan 8.280 nan 0.000 0.459 34 W N 2.142 123.630 121.300 0.314 0.000 2.683 34 W HA 0.631 5.291 4.660 0.000 0.000 0.329 34 W C -1.572 174.942 176.519 -0.009 0.000 1.037 34 W CA -0.633 56.834 57.345 0.204 0.000 1.232 34 W CB 1.400 30.918 29.460 0.096 0.000 1.390 34 W HN 0.386 nan 8.180 nan 0.000 0.465 35 Y N 2.022 122.653 120.300 0.552 0.000 2.468 35 Y HA 0.540 5.091 4.550 0.000 0.000 0.342 35 Y C 0.192 176.294 175.900 0.336 0.000 1.021 35 Y CA -1.358 56.965 58.100 0.371 0.000 1.079 35 Y CB 1.893 40.560 38.460 0.346 0.000 1.226 35 Y HN 0.208 nan 8.280 nan 0.000 0.460 36 R N 2.119 122.771 120.500 0.252 0.000 2.346 36 R HA 0.286 4.626 4.340 0.000 0.000 0.311 36 R C -0.856 175.458 176.300 0.024 0.000 0.983 36 R CA -0.670 55.379 56.100 -0.086 0.000 0.880 36 R CB 1.089 31.250 30.300 -0.232 0.000 1.100 36 R HN 0.793 nan 8.270 nan 0.000 0.453 37 Q N 2.952 122.744 119.800 -0.014 0.000 2.261 37 Q HA 0.103 4.443 4.340 0.000 0.000 0.252 37 Q C -0.882 175.079 176.000 -0.066 0.000 0.915 37 Q CA -0.663 55.162 55.803 0.036 0.000 0.915 37 Q CB 1.121 29.957 28.738 0.162 0.000 1.204 37 Q HN 0.660 nan 8.270 nan 0.000 0.421 38 D N 0.990 121.355 120.400 -0.058 0.000 2.478 38 D HA 0.066 4.706 4.640 0.000 0.000 0.263 38 D C 0.831 177.059 176.300 -0.120 0.000 1.153 38 D CA -0.101 53.859 54.000 -0.068 0.000 1.038 38 D CB 0.600 41.384 40.800 -0.027 0.000 1.120 38 D HN 0.596 nan 8.370 nan 0.000 0.564 39 T N -4.076 110.426 114.554 -0.088 0.000 3.051 39 T HA 0.072 4.423 4.350 0.000 0.000 0.269 39 T C 1.649 176.314 174.700 -0.058 0.000 1.127 39 T CA 0.614 62.653 62.100 -0.102 0.000 1.107 39 T CB -0.726 68.116 68.868 -0.044 0.000 0.898 39 T HN 0.554 nan 8.240 nan 0.000 0.517 40 G N -0.219 108.576 108.800 -0.008 0.000 3.284 40 G HA2 0.168 4.128 3.960 0.000 0.000 0.236 40 G HA3 0.168 4.128 3.960 0.000 0.000 0.236 40 G C 0.309 175.314 174.900 0.175 0.000 1.158 40 G CA -0.282 44.871 45.100 0.088 0.000 0.774 40 G HN 0.737 nan 8.290 nan 0.000 0.545 41 H N -1.708 117.342 119.070 -0.033 0.000 2.992 41 H HA -0.156 4.400 4.556 0.000 0.000 0.266 41 H C 1.333 176.607 175.328 -0.091 0.000 1.200 41 H CA 0.387 56.401 56.048 -0.057 0.000 1.135 41 H CB -1.452 28.264 29.762 -0.077 0.000 1.282 41 H HN 0.504 nan 8.280 nan 0.000 0.351 42 G N 0.879 109.682 108.800 0.005 0.000 2.467 42 G HA2 0.456 4.416 3.960 0.000 0.000 0.257 42 G HA3 0.456 4.416 3.960 0.000 0.000 0.257 42 G C 0.330 175.211 174.900 -0.031 0.000 1.227 42 G CA -0.608 44.476 45.100 -0.027 0.000 0.835 42 G HN 0.159 nan 8.290 nan 0.000 0.556 43 L N 2.645 123.831 121.223 -0.061 0.000 2.280 43 L HA 0.423 4.763 4.340 0.000 0.000 0.287 43 L C 0.294 177.274 176.870 0.184 0.000 1.023 43 L CA -0.694 54.142 54.840 -0.007 0.000 0.819 43 L CB 1.198 43.066 42.059 -0.319 0.000 1.212 43 L HN 0.332 nan 8.230 nan 0.000 0.420 44 R N 3.319 123.979 120.500 0.267 0.000 2.295 44 R HA 0.381 4.721 4.340 0.000 0.000 0.324 44 R C -0.737 175.726 176.300 0.271 0.000 0.968 44 R CA -1.111 55.133 56.100 0.239 0.000 0.837 44 R CB 2.277 32.643 30.300 0.109 0.000 1.133 44 R HN 0.354 nan 8.270 nan 0.000 0.450 45 L N 4.774 126.106 121.223 0.182 0.000 2.361 45 L HA 0.171 4.511 4.340 0.000 0.000 0.278 45 L C 0.826 177.669 176.870 -0.044 0.000 1.113 45 L CA 0.608 55.396 54.840 -0.087 0.000 0.849 45 L CB 0.431 42.431 42.059 -0.099 0.000 1.155 45 L HN 0.665 nan 8.230 nan 0.000 0.452 46 I N 3.681 124.207 120.570 -0.074 0.000 2.499 46 I HA 0.123 4.293 4.170 0.000 0.000 0.243 46 I C 0.316 176.276 176.117 -0.262 0.000 1.085 46 I CA 0.098 61.283 61.300 -0.192 0.000 1.422 46 I CB -0.078 37.749 38.000 -0.289 0.000 1.165 46 I HN 0.522 nan 8.210 nan 0.000 0.440 47 H N -1.123 118.057 119.070 0.182 0.000 3.037 47 H HA 0.443 4.999 4.556 0.000 0.000 0.355 47 H C -1.587 174.012 175.328 0.452 0.000 1.263 47 H CA -0.620 55.578 56.048 0.250 0.000 1.129 47 H CB 2.257 32.143 29.762 0.206 0.000 1.861 47 H HN 0.015 nan 8.280 nan 0.000 0.546 48 Y N -1.295 119.157 120.300 0.254 0.000 2.715 48 Y HA 0.695 5.246 4.550 0.000 0.000 0.331 48 Y C -0.794 174.813 175.900 -0.487 0.000 1.197 48 Y CA -1.187 56.801 58.100 -0.187 0.000 1.079 48 Y CB 1.453 39.669 38.460 -0.407 0.000 1.298 48 Y HN 0.479 nan 8.280 nan 0.000 0.477 49 S N -0.619 114.593 115.700 -0.812 0.000 2.543 49 S HA 0.442 4.912 4.470 0.000 0.000 0.271 49 S C -1.503 172.750 174.600 -0.577 0.000 1.148 49 S CA -0.544 57.199 58.200 -0.761 0.000 0.914 49 S CB 0.538 63.156 63.200 -0.970 0.000 1.096 49 S HN 0.631 nan 8.310 nan 0.000 0.471 50 Y N 2.769 122.933 120.300 -0.225 0.000 2.462 50 Y HA 0.508 5.058 4.550 0.000 0.000 0.261 50 Y C 1.478 177.305 175.900 -0.122 0.000 1.146 50 Y CA 0.483 58.502 58.100 -0.135 0.000 1.283 50 Y CB 0.618 39.040 38.460 -0.064 0.000 1.090 50 Y HN 0.940 nan 8.280 nan 0.000 0.526 51 G N -1.445 107.345 108.800 -0.016 0.000 2.321 51 G HA2 0.254 4.214 3.960 0.000 0.000 0.298 51 G HA3 0.254 4.214 3.960 0.000 0.000 0.298 51 G C -1.609 173.272 174.900 -0.031 0.000 1.385 51 G CA -1.068 44.021 45.100 -0.018 0.000 0.856 51 G HN -0.219 nan 8.290 nan 0.000 0.584 52 V N 1.176 121.083 119.914 -0.012 0.000 2.681 52 V HA 0.314 4.434 4.120 0.000 0.000 0.306 52 V C 1.960 178.057 176.094 0.006 0.000 1.077 52 V CA 2.391 64.692 62.300 0.003 0.000 1.224 52 V CB 0.433 32.261 31.823 0.008 0.000 0.879 52 V HN 2.691 nan 8.190 nan 0.000 0.494 53 G N 3.428 112.237 108.800 0.014 0.000 2.205 53 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 53 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 53 G C 0.305 175.208 174.900 0.005 0.000 0.980 53 G CA 0.349 45.457 45.100 0.012 0.000 0.632 53 G HN 0.861 nan 8.290 nan 0.000 0.533 54 N N 0.820 119.516 118.700 -0.008 0.000 2.399 54 N HA 0.586 5.326 4.740 0.000 0.000 0.295 54 N C -0.362 175.108 175.510 -0.066 0.000 1.048 54 N CA 0.677 53.711 53.050 -0.027 0.000 0.886 54 N CB 1.553 40.037 38.487 -0.004 0.000 1.185 54 N HN 0.418 nan 8.380 nan 0.000 0.487 55 T N -0.209 114.299 114.554 -0.076 0.000 2.912 55 T HA 0.481 4.831 4.350 0.000 0.000 0.299 55 T C -0.999 173.576 174.700 -0.209 0.000 1.052 55 T CA -0.905 61.131 62.100 -0.105 0.000 0.996 55 T CB 2.312 71.170 68.868 -0.017 0.000 1.070 55 T HN 0.372 nan 8.240 nan 0.000 0.465 56 E N 1.425 121.384 120.200 -0.403 0.000 2.317 56 E HA 0.386 4.736 4.350 0.000 0.000 0.270 56 E C -0.788 175.627 176.600 -0.308 0.000 0.885 56 E CA -0.929 55.155 56.400 -0.527 0.000 0.760 56 E CB 2.757 31.738 29.700 -1.199 0.000 1.227 56 E HN 0.614 nan 8.360 nan 0.000 0.434 57 K N 0.736 121.120 120.400 -0.027 0.000 2.218 57 K HA 0.450 4.770 4.320 0.000 0.000 0.276 57 K C 0.594 177.296 176.600 0.170 0.000 1.022 57 K CA -0.330 56.055 56.287 0.163 0.000 0.946 57 K CB 1.183 33.771 32.500 0.147 0.000 1.000 57 K HN 0.578 nan 8.250 nan 0.000 0.468 58 G N 1.001 109.880 108.800 0.133 0.000 2.714 58 G HA2 -0.017 3.943 3.960 0.000 0.000 0.197 58 G HA3 -0.017 3.943 3.960 0.000 0.000 0.197 58 G C 0.115 175.062 174.900 0.079 0.000 1.449 58 G CA -0.228 44.983 45.100 0.184 0.000 1.065 58 G HN 0.561 nan 8.290 nan 0.000 0.575 59 D N -0.286 120.147 120.400 0.054 0.000 2.213 59 D HA -0.020 4.620 4.640 0.000 0.000 0.205 59 D C 1.465 177.783 176.300 0.030 0.000 0.961 59 D CA 0.828 54.856 54.000 0.048 0.000 0.853 59 D CB 0.241 41.074 40.800 0.055 0.000 0.967 59 D HN 0.383 nan 8.370 nan 0.000 0.496 60 I N -2.038 118.535 120.570 0.005 0.000 2.976 60 I HA 0.298 4.468 4.170 0.000 0.000 0.328 60 I C -2.093 174.017 176.117 -0.011 0.000 1.396 60 I CA -1.518 59.794 61.300 0.020 0.000 0.869 60 I CB 1.529 39.556 38.000 0.046 0.000 2.156 60 I HN -0.321 nan 8.210 nan 0.000 0.595 61 P HA -0.047 nan 4.420 nan 0.000 0.221 61 P C -0.154 177.238 177.300 0.153 0.000 1.150 61 P CA 0.697 63.702 63.100 -0.158 0.000 0.800 61 P CB -0.016 31.592 31.700 -0.153 0.000 0.787 62 D N 1.126 121.610 120.400 0.140 0.000 2.533 62 D HA 0.290 4.930 4.640 0.000 0.000 0.236 62 D C 1.425 177.769 176.300 0.074 0.000 1.137 62 D CA 1.672 55.736 54.000 0.108 0.000 0.867 62 D CB -0.301 40.538 40.800 0.065 0.000 1.170 62 D HN 0.275 nan 8.370 nan 0.000 0.474 66 E N 0.773 121.058 120.200 0.141 0.000 2.378 66 E HA 0.930 5.280 4.350 0.000 0.000 0.265 66 E C -1.231 175.210 176.600 -0.266 0.000 0.932 66 E CA -0.993 55.343 56.400 -0.107 0.000 0.795 66 E CB 2.309 31.943 29.700 -0.109 0.000 1.296 66 E HN 0.696 nan 8.360 nan 0.000 0.438 67 A N 0.420 122.972 122.820 -0.446 0.000 2.469 67 A HA 0.820 5.140 4.320 0.000 0.000 0.299 67 A C -1.181 176.279 177.584 -0.206 0.000 1.098 67 A CA -0.597 51.199 52.037 -0.403 0.000 0.737 67 A CB 1.979 20.721 19.000 -0.430 0.000 1.312 67 A HN 0.321 nan 8.150 nan 0.000 0.414 68 S N -0.469 115.141 115.700 -0.151 0.000 2.614 68 S HA 0.597 5.067 4.470 0.000 0.000 0.275 68 S C -1.046 173.671 174.600 0.195 0.000 1.161 68 S CA -0.528 57.681 58.200 0.015 0.000 0.969 68 S CB 1.245 64.426 63.200 -0.031 0.000 1.059 68 S HN 0.870 nan 8.310 nan 0.000 0.482 69 R N 5.313 125.955 120.500 0.236 0.000 2.664 69 R HA 0.468 4.808 4.340 0.000 0.000 0.281 69 R C -1.980 174.387 176.300 0.112 0.000 1.383 69 R CA -1.915 54.332 56.100 0.246 0.000 1.563 69 R CB 0.739 31.138 30.300 0.164 0.000 1.131 69 R HN 0.453 nan 8.270 nan 0.000 0.599 70 P HA 0.030 nan 4.420 nan 0.000 0.231 70 P C -0.664 176.662 177.300 0.043 0.000 1.168 70 P CA 0.524 63.655 63.100 0.052 0.000 0.779 70 P CB 0.525 32.250 31.700 0.042 0.000 0.844 71 S N -2.349 113.383 115.700 0.053 0.000 2.671 71 S HA 0.322 4.792 4.470 0.000 0.000 0.277 71 S C 0.836 175.457 174.600 0.034 0.000 1.165 71 S CA -0.594 57.627 58.200 0.036 0.000 0.822 71 S CB 1.713 64.933 63.200 0.032 0.000 1.150 71 S HN -0.232 nan 8.310 nan 0.000 0.479 72 Q N 0.642 120.453 119.800 0.017 0.000 2.135 72 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 72 Q C 1.373 177.382 176.000 0.014 0.000 0.981 72 Q CA 2.472 58.280 55.803 0.008 0.000 0.856 72 Q CB -0.402 28.334 28.738 -0.004 0.000 0.902 72 Q HN 0.822 nan 8.270 nan 0.000 0.425 73 E N -0.443 119.769 120.200 0.020 0.000 2.158 73 E HA -0.056 4.294 4.350 0.000 0.000 0.191 73 E C 0.136 176.776 176.600 0.066 0.000 0.982 73 E CA 0.601 57.014 56.400 0.022 0.000 0.823 73 E CB 0.062 29.771 29.700 0.014 0.000 0.766 73 E HN 0.132 nan 8.360 nan 0.000 0.468 74 Q N 0.142 119.999 119.800 0.096 0.000 2.322 74 Q HA 0.388 4.729 4.340 0.000 0.000 0.265 74 Q C -1.791 174.368 176.000 0.266 0.000 0.985 74 Q CA -0.608 55.286 55.803 0.151 0.000 0.849 74 Q CB 0.676 29.480 28.738 0.111 0.000 1.274 74 Q HN 0.065 nan 8.270 nan 0.000 0.449 75 F N 2.806 122.824 119.950 0.114 0.000 2.500 75 F HA 0.570 5.097 4.527 0.000 0.000 0.349 75 F C -1.120 174.917 175.800 0.396 0.000 1.127 75 F CA -0.639 57.467 58.000 0.177 0.000 0.998 75 F CB 1.440 40.505 39.000 0.109 0.000 1.237 75 F HN 0.485 nan 8.300 nan 0.000 0.439 76 S N 6.034 121.720 115.700 -0.023 0.000 2.489 76 S HA 0.626 5.097 4.470 0.000 0.000 0.291 76 S C -1.118 173.214 174.600 -0.445 0.000 1.151 76 S CA -0.544 57.596 58.200 -0.100 0.000 1.082 76 S CB 1.628 64.782 63.200 -0.077 0.000 1.019 76 S HN 0.597 nan 8.310 nan 0.000 0.492 77 L N 4.304 125.134 121.223 -0.655 0.000 2.287 77 L HA 0.625 4.965 4.340 0.000 0.000 0.287 77 L C -1.314 175.269 176.870 -0.479 0.000 1.022 77 L CA -0.210 54.132 54.840 -0.830 0.000 0.814 77 L CB 0.516 41.601 42.059 -1.623 0.000 1.217 77 L HN 0.588 nan 8.230 nan 0.000 0.420 78 I N 5.807 126.207 120.570 -0.283 0.000 2.404 78 I HA 0.334 4.505 4.170 0.000 0.000 0.293 78 I C -1.052 174.990 176.117 -0.126 0.000 0.992 78 I CA -0.610 60.577 61.300 -0.189 0.000 1.149 78 I CB 1.629 39.540 38.000 -0.149 0.000 1.315 78 I HN 0.347 nan 8.210 nan 0.000 0.446 79 L N 6.030 127.159 121.223 -0.157 0.000 2.283 79 L HA 0.310 4.650 4.340 0.000 0.000 0.281 79 L C 1.118 177.897 176.870 -0.151 0.000 1.033 79 L CA -0.081 54.645 54.840 -0.191 0.000 0.848 79 L CB 0.881 42.804 42.059 -0.225 0.000 1.226 79 L HN 0.507 nan 8.230 nan 0.000 0.429 80 E N 2.647 122.768 120.200 -0.132 0.000 2.153 80 E HA -0.108 4.242 4.350 0.000 0.000 0.194 80 E C 0.127 176.670 176.600 -0.094 0.000 0.988 80 E CA 1.209 57.549 56.400 -0.100 0.000 0.811 80 E CB 0.194 29.846 29.700 -0.081 0.000 0.746 80 E HN 0.366 nan 8.360 nan 0.000 0.466 81 L N -0.122 121.034 121.223 -0.111 0.000 2.595 81 L HA 0.545 4.885 4.340 0.000 0.000 0.259 81 L C -1.056 175.748 176.870 -0.109 0.000 1.033 81 L CA -0.571 54.214 54.840 -0.093 0.000 0.901 81 L CB 0.654 42.668 42.059 -0.075 0.000 1.151 81 L HN 0.006 nan 8.230 nan 0.000 0.453 82 A N 2.743 125.501 122.820 -0.103 0.000 2.498 82 A HA 0.611 4.931 4.320 0.000 0.000 0.239 82 A C 0.461 177.998 177.584 -0.078 0.000 1.068 82 A CA 0.699 52.673 52.037 -0.105 0.000 0.766 82 A CB -0.109 18.841 19.000 -0.084 0.000 1.003 82 A HN 0.913 nan 8.150 nan 0.000 0.497 83 T N -0.306 114.202 114.554 -0.076 0.000 2.907 83 T HA 0.616 4.966 4.350 0.000 0.000 0.292 83 T C -2.476 172.212 174.700 -0.020 0.000 1.043 83 T CA -1.735 60.337 62.100 -0.048 0.000 1.003 83 T CB 1.811 70.647 68.868 -0.054 0.000 1.084 83 T HN 0.217 nan 8.240 nan 0.000 0.483 84 P HA -0.107 nan 4.420 nan 0.000 0.219 84 P C 1.746 179.058 177.300 0.020 0.000 1.146 84 P CA 1.163 64.267 63.100 0.007 0.000 0.808 84 P CB -0.087 31.615 31.700 0.003 0.000 0.779 85 S N -1.070 114.640 115.700 0.015 0.000 2.500 85 S HA -0.179 4.291 4.470 0.000 0.000 0.239 85 S C 1.701 176.341 174.600 0.067 0.000 0.989 85 S CA 0.905 59.124 58.200 0.031 0.000 0.951 85 S CB -1.013 62.200 63.200 0.023 0.000 0.759 85 S HN 0.288 nan 8.310 nan 0.000 0.523 86 Q N 0.794 120.640 119.800 0.076 0.000 2.360 86 Q HA 0.155 4.495 4.340 0.000 0.000 0.202 86 Q C -0.200 175.937 176.000 0.228 0.000 0.915 86 Q CA 0.071 55.984 55.803 0.183 0.000 0.943 86 Q CB 0.136 28.940 28.738 0.109 0.000 1.064 86 Q HN 0.410 nan 8.270 nan 0.000 0.511 87 T N 1.718 116.347 114.554 0.125 0.000 2.831 87 T HA 0.143 4.494 4.350 0.000 0.000 0.291 87 T C 0.061 174.811 174.700 0.083 0.000 0.981 87 T CA 0.713 62.879 62.100 0.109 0.000 1.174 87 T CB 0.362 69.264 68.868 0.056 0.000 0.929 87 T HN 0.223 nan 8.240 nan 0.000 0.532 88 T N 1.905 116.516 114.554 0.095 0.000 2.636 88 T HA 0.341 4.691 4.350 0.000 0.000 0.298 88 T C -1.541 173.129 174.700 -0.049 0.000 1.849 88 T CA -0.709 61.360 62.100 -0.051 0.000 0.963 88 T CB 0.411 69.145 68.868 -0.224 0.000 1.907 88 T HN 0.265 nan 8.240 nan 0.000 0.496 89 V N 2.269 122.095 119.914 -0.147 0.000 2.539 89 V HA 0.641 4.761 4.120 0.000 0.000 0.292 89 V C -1.082 174.855 176.094 -0.261 0.000 1.045 89 V CA -0.408 61.824 62.300 -0.114 0.000 0.945 89 V CB 1.038 32.816 31.823 -0.075 0.000 0.993 89 V HN 0.781 nan 8.190 nan 0.000 0.464 90 Y N 3.197 123.446 120.300 -0.085 0.000 2.409 90 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 90 Y C -0.546 175.375 175.900 0.035 0.000 0.973 90 Y CA -0.761 57.416 58.100 0.128 0.000 1.064 90 Y CB 1.889 40.475 38.460 0.209 0.000 1.207 90 Y HN 0.483 nan 8.280 nan 0.000 0.452 91 F N 2.325 122.601 119.950 0.544 0.000 2.520 91 F HA 0.584 5.111 4.527 0.000 0.000 0.322 91 F C 0.066 176.051 175.800 0.309 0.000 1.103 91 F CA -1.083 57.163 58.000 0.409 0.000 0.926 91 F CB 1.274 40.474 39.000 0.333 0.000 1.154 91 F HN 0.609 nan 8.300 nan 0.000 0.453 92 c N 1.644 120.250 118.600 0.010 0.000 2.349 92 c HA 1.012 5.582 4.570 0.000 0.000 0.361 92 c C -0.189 173.872 174.090 -0.049 0.000 1.189 92 c CA -0.398 55.653 56.329 -0.463 0.000 2.155 92 c CB 0.660 42.296 42.510 -1.457 0.000 2.336 92 c HN 1.111 nan 8.230 nan 0.000 0.540 93 A N 1.599 124.364 122.820 -0.091 0.000 2.594 93 A HA 0.989 5.309 4.320 0.000 0.000 0.291 93 A C -0.438 177.183 177.584 0.061 0.000 1.105 93 A CA 0.171 52.077 52.037 -0.219 0.000 0.694 93 A CB 1.372 19.867 19.000 -0.842 0.000 1.291 93 A HN 2.381 nan 8.150 nan 0.000 0.410 94 S N -0.960 114.768 115.700 0.046 0.000 2.596 94 S HA 0.969 5.439 4.470 0.000 0.000 0.270 94 S C -0.270 174.233 174.600 -0.163 0.000 1.155 94 S CA -0.068 58.198 58.200 0.110 0.000 0.827 94 S CB 1.252 64.581 63.200 0.215 0.000 1.130 94 S HN 2.685 nan 8.310 nan 0.000 0.467 95 G N -0.822 107.754 108.800 -0.375 0.000 2.315 95 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 95 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 95 G C -0.558 174.219 174.900 -0.205 0.000 1.300 95 G CA -0.191 44.539 45.100 -0.616 0.000 0.843 95 G HN 1.353 nan 8.290 nan 0.000 0.527 96 G N -1.461 107.287 108.800 -0.087 0.000 2.454 96 G HA2 0.834 4.794 3.960 0.000 0.000 0.329 96 G HA3 0.834 4.794 3.960 0.000 0.000 0.329 96 G C 0.869 175.791 174.900 0.037 0.000 1.177 96 G CA 0.961 46.077 45.100 0.025 0.000 0.951 96 G HN 2.268 nan 8.290 nan 0.000 0.485 97 G N 0.367 109.200 108.800 0.055 0.000 2.574 97 G HA2 0.058 4.018 3.960 0.000 0.000 0.286 97 G HA3 0.058 4.018 3.960 0.000 0.000 0.286 97 G C 1.343 176.274 174.900 0.051 0.000 1.212 97 G CA 0.626 45.755 45.100 0.048 0.000 0.979 97 G HN 1.836 nan 8.290 nan 0.000 0.557 98 G N -0.197 108.615 108.800 0.020 0.000 2.920 98 G HA2 0.394 4.354 3.960 0.000 0.000 0.208 98 G HA3 0.394 4.354 3.960 0.000 0.000 0.208 98 G C 0.789 175.660 174.900 -0.047 0.000 1.159 98 G CA 1.430 46.525 45.100 -0.008 0.000 0.784 98 G HN 1.008 nan 8.290 nan 0.000 0.535 99 T N 1.190 115.721 114.554 -0.038 0.000 2.901 99 T HA 0.432 4.782 4.350 0.000 0.000 0.301 99 T C -0.165 174.454 174.700 -0.135 0.000 1.012 99 T CA 0.300 62.353 62.100 -0.077 0.000 1.135 99 T CB 1.434 70.292 68.868 -0.018 0.000 0.936 99 T HN -0.030 nan 8.240 nan 0.000 0.539 100 L N 3.601 124.698 121.223 -0.211 0.000 2.377 100 L HA 0.464 4.804 4.340 0.000 0.000 0.270 100 L C -0.706 175.985 176.870 -0.298 0.000 0.991 100 L CA -0.906 53.735 54.840 -0.331 0.000 0.851 100 L CB 0.755 42.535 42.059 -0.465 0.000 1.218 100 L HN 0.647 nan 8.230 nan 0.000 0.420 109 G N 0.490 109.495 108.800 0.341 0.000 2.684 109 G HA2 0.424 4.384 3.960 0.000 0.000 0.255 109 G HA3 0.424 4.384 3.960 0.000 0.000 0.255 109 G C 0.646 175.775 174.900 0.382 0.000 1.219 109 G CA 0.025 45.295 45.100 0.283 0.000 0.901 109 G HN 1.017 nan 8.290 nan 0.000 0.548 110 A N -1.023 121.957 122.820 0.267 0.000 2.218 110 A HA 0.576 4.896 4.320 0.000 0.000 0.209 110 A C 1.349 179.062 177.584 0.216 0.000 1.168 110 A CA 1.295 53.490 52.037 0.264 0.000 0.804 110 A CB -0.698 18.400 19.000 0.164 0.000 0.834 110 A HN 2.529 nan 8.150 nan 0.000 0.482 111 G N -2.200 106.621 108.800 0.034 0.000 2.617 111 G HA2 0.189 4.149 3.960 0.000 0.000 0.686 111 G HA3 0.189 4.149 3.960 0.000 0.000 0.686 111 G C -0.608 174.194 174.900 -0.163 0.000 1.214 111 G CA -0.383 44.437 45.100 -0.468 0.000 0.796 111 G HN 0.589 nan 8.290 nan 0.000 0.654 112 T N 1.906 116.376 114.554 -0.140 0.000 2.841 112 T HA 0.600 4.950 4.350 0.000 0.000 0.285 112 T C 0.319 175.037 174.700 0.030 0.000 0.991 112 T CA -0.677 61.434 62.100 0.019 0.000 0.966 112 T CB 1.279 70.217 68.868 0.117 0.000 0.962 112 T HN 0.645 nan 8.240 nan 0.000 0.438 113 R N 2.201 122.717 120.500 0.027 0.000 2.221 113 R HA 0.524 4.864 4.340 0.000 0.000 0.327 113 R C -0.835 175.512 176.300 0.079 0.000 1.033 113 R CA -0.770 55.360 56.100 0.050 0.000 0.887 113 R CB 0.768 31.085 30.300 0.028 0.000 1.057 113 R HN 0.344 nan 8.270 nan 0.000 0.455 114 L N 1.963 123.270 121.223 0.141 0.000 2.313 114 L HA 0.405 4.745 4.340 0.000 0.000 0.283 114 L C -0.749 176.180 176.870 0.099 0.000 1.013 114 L CA 0.071 54.981 54.840 0.117 0.000 0.816 114 L CB 2.067 44.221 42.059 0.159 0.000 1.236 114 L HN 0.458 nan 8.230 nan 0.000 0.419 115 S N 4.285 120.017 115.700 0.053 0.000 2.596 115 S HA 0.705 5.175 4.470 0.000 0.000 0.318 115 S C -1.083 173.532 174.600 0.024 0.000 1.097 115 S CA -0.555 57.668 58.200 0.039 0.000 1.080 115 S CB 0.965 64.180 63.200 0.026 0.000 0.991 115 S HN 0.454 nan 8.310 nan 0.000 0.471 116 V N 7.293 127.222 119.914 0.025 0.000 2.328 116 V HA 0.448 4.568 4.120 0.000 0.000 0.278 116 V C 0.187 176.283 176.094 0.004 0.000 1.021 116 V CA -0.552 61.753 62.300 0.008 0.000 0.838 116 V CB 0.794 32.620 31.823 0.004 0.000 0.999 116 V HN 0.804 nan 8.190 nan 0.000 0.447 117 L N 0.000 121.222 121.223 -0.002 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 117 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502