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 2x5h_1_D DATA FIRST_RESID 1 DATA SEQUENCE MASLKEIIDE LGKQAKEQNK IASRIMKIKG IKRIVVQLNA VPQDGKIRYS DATA SEQUENCE MTIHSQNNFR KQIGITPQDA EDLKLIAEFL EKYSDFLNEY VKFT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 2.356 125.178 122.820 0.005 0.000 2.386 2 A HA 0.655 4.976 4.320 0.001 0.000 0.248 2 A C 0.573 178.156 177.584 -0.001 0.000 1.082 2 A CA 0.229 52.267 52.037 0.002 0.000 0.789 2 A CB 0.254 19.256 19.000 0.004 0.000 1.025 2 A HN 1.191 nan 8.150 nan 0.000 0.490 3 S N 1.363 117.060 115.700 -0.006 0.000 2.579 3 S HA 0.250 4.721 4.470 0.001 0.000 0.275 3 S C 1.036 175.626 174.600 -0.017 0.000 1.345 3 S CA -0.353 57.841 58.200 -0.011 0.000 1.031 3 S CB 0.283 63.475 63.200 -0.014 0.000 0.892 3 S HN 0.562 nan 8.310 nan 0.000 0.529 4 L N 1.260 122.470 121.223 -0.023 0.000 2.079 4 L HA -0.139 4.202 4.340 0.001 0.000 0.210 4 L C 2.878 179.711 176.870 -0.060 0.000 1.081 4 L CA 1.651 56.470 54.840 -0.036 0.000 0.752 4 L CB -0.519 41.517 42.059 -0.038 0.000 0.896 4 L HN 0.852 nan 8.230 nan 0.000 0.433 5 K N 0.611 120.978 120.400 -0.056 0.000 2.057 5 K HA -0.220 4.101 4.320 0.001 0.000 0.207 5 K C 1.853 178.422 176.600 -0.051 0.000 1.049 5 K CA 1.663 57.910 56.287 -0.066 0.000 0.931 5 K CB -0.007 32.465 32.500 -0.047 0.000 0.714 5 K HN 0.390 nan 8.250 nan 0.000 0.440 6 E N 0.331 120.513 120.200 -0.030 0.000 2.153 6 E HA -0.159 4.192 4.350 0.001 0.000 0.194 6 E C 2.068 178.661 176.600 -0.010 0.000 0.988 6 E CA 1.197 57.588 56.400 -0.016 0.000 0.811 6 E CB -0.039 29.656 29.700 -0.008 0.000 0.746 6 E HN 0.365 nan 8.360 nan 0.000 0.466 7 I N 0.558 121.120 120.570 -0.014 0.000 2.193 7 I HA -0.228 3.942 4.170 0.001 0.000 0.240 7 I C 2.363 178.483 176.117 0.005 0.000 1.084 7 I CA 0.820 62.121 61.300 0.002 0.000 1.365 7 I CB -0.181 37.822 38.000 0.006 0.000 1.064 7 I HN 0.072 nan 8.210 nan 0.000 0.410 8 I N 0.997 121.529 120.570 -0.064 0.000 2.151 8 I HA -0.351 3.820 4.170 0.001 0.000 0.243 8 I C 2.126 178.222 176.117 -0.034 0.000 1.080 8 I CA 1.561 62.759 61.300 -0.171 0.000 1.339 8 I CB -0.430 37.294 38.000 -0.460 0.000 1.039 8 I HN 0.272 nan 8.210 nan 0.000 0.409 9 D N 0.241 120.620 120.400 -0.034 0.000 2.104 9 D HA -0.235 4.405 4.640 0.001 0.000 0.194 9 D C 2.031 178.364 176.300 0.056 0.000 0.994 9 D CA 1.330 55.342 54.000 0.019 0.000 0.830 9 D CB -0.237 40.563 40.800 -0.000 0.000 0.959 9 D HN 0.305 nan 8.370 nan 0.000 0.452 10 E N 0.614 120.841 120.200 0.045 0.000 2.047 10 E HA -0.068 4.282 4.350 0.001 0.000 0.191 10 E C 2.227 178.868 176.600 0.069 0.000 0.987 10 E CA 0.714 57.142 56.400 0.046 0.000 0.799 10 E CB -0.422 29.297 29.700 0.031 0.000 0.752 10 E HN 0.230 nan 8.360 nan 0.000 0.449 11 L N -0.221 121.062 121.223 0.100 0.000 2.083 11 L HA -0.060 4.280 4.340 0.001 0.000 0.209 11 L C 2.496 179.447 176.870 0.135 0.000 1.083 11 L CA 1.231 56.143 54.840 0.121 0.000 0.752 11 L CB -0.905 41.254 42.059 0.166 0.000 0.899 11 L HN 0.340 nan 8.230 nan 0.000 0.433 12 G N 0.178 109.116 108.800 0.231 0.000 2.440 12 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 12 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 12 G C 1.670 176.621 174.900 0.086 0.000 1.154 12 G CA 0.974 46.189 45.100 0.191 0.000 0.767 12 G HN 0.194 nan 8.290 nan 0.000 0.552 13 K N 0.399 120.844 120.400 0.076 0.000 2.057 13 K HA -0.026 4.295 4.320 0.001 0.000 0.207 13 K C 2.655 179.272 176.600 0.028 0.000 1.049 13 K CA 1.451 57.764 56.287 0.043 0.000 0.931 13 K CB -0.320 32.202 32.500 0.037 0.000 0.714 13 K HN 0.430 nan 8.250 nan 0.000 0.440 14 Q N -0.641 119.177 119.800 0.030 0.000 2.050 14 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 14 Q C 2.124 178.127 176.000 0.005 0.000 0.980 14 Q CA 1.670 57.482 55.803 0.016 0.000 0.840 14 Q CB -0.274 28.475 28.738 0.018 0.000 0.898 14 Q HN 0.428 nan 8.270 nan 0.000 0.424 15 A N 1.413 124.233 122.820 0.000 0.000 1.877 15 A HA -0.236 4.084 4.320 0.001 0.000 0.216 15 A C 2.021 179.592 177.584 -0.022 0.000 1.186 15 A CA 1.666 53.689 52.037 -0.023 0.000 0.620 15 A CB -0.458 18.506 19.000 -0.060 0.000 0.822 15 A HN 0.204 nan 8.150 nan 0.000 0.443 16 K N -0.378 120.015 120.400 -0.013 0.000 2.026 16 K HA -0.162 4.159 4.320 0.001 0.000 0.208 16 K C 1.959 178.556 176.600 -0.004 0.000 1.048 16 K CA 1.626 57.908 56.287 -0.008 0.000 0.929 16 K CB -0.175 32.327 32.500 0.003 0.000 0.713 16 K HN 0.620 nan 8.250 nan 0.000 0.439 17 E N 0.053 120.253 120.200 0.001 0.000 2.106 17 E HA -0.171 4.179 4.350 0.001 0.000 0.192 17 E C 1.799 178.397 176.600 -0.003 0.000 0.984 17 E CA 1.056 57.456 56.400 0.001 0.000 0.806 17 E CB 0.174 29.877 29.700 0.004 0.000 0.750 17 E HN 0.435 nan 8.360 nan 0.000 0.458 18 Q N 0.064 119.861 119.800 -0.005 0.000 2.282 18 Q HA 0.049 4.389 4.340 0.001 0.000 0.206 18 Q C -0.062 175.932 176.000 -0.010 0.000 0.878 18 Q CA -0.208 55.591 55.803 -0.007 0.000 0.944 18 Q CB 0.349 29.083 28.738 -0.007 0.000 1.100 18 Q HN 0.102 nan 8.270 nan 0.000 0.509 19 N N 1.982 120.675 118.700 -0.013 0.000 2.714 19 N HA -0.203 4.538 4.740 0.001 0.000 0.252 19 N C -1.403 174.096 175.510 -0.018 0.000 1.014 19 N CA 1.218 54.258 53.050 -0.016 0.000 0.735 19 N CB -0.720 37.759 38.487 -0.013 0.000 0.924 19 N HN 0.473 nan 8.380 nan 0.000 0.540 20 K N -1.321 119.067 120.400 -0.020 0.000 2.548 20 K HA 0.470 4.790 4.320 0.001 0.000 0.282 20 K C -0.488 176.097 176.600 -0.025 0.000 1.006 20 K CA -1.040 55.235 56.287 -0.020 0.000 0.892 20 K CB 0.821 33.312 32.500 -0.015 0.000 1.499 20 K HN 0.016 nan 8.250 nan 0.000 0.433 21 I N 1.504 122.062 120.570 -0.021 0.000 2.618 21 I HA 0.140 4.310 4.170 0.001 0.000 0.284 21 I C -0.046 176.064 176.117 -0.012 0.000 1.146 21 I CA 0.002 61.290 61.300 -0.020 0.000 1.425 21 I CB 0.966 38.963 38.000 -0.006 0.000 1.383 21 I HN 0.723 nan 8.210 nan 0.000 0.562 22 A N 5.519 128.334 122.820 -0.008 0.000 2.331 22 A HA 0.777 5.098 4.320 0.001 0.000 0.320 22 A C -0.501 177.099 177.584 0.027 0.000 1.138 22 A CA -0.373 51.667 52.037 0.006 0.000 0.790 22 A CB 1.205 20.212 19.000 0.012 0.000 1.206 22 A HN 0.646 nan 8.150 nan 0.000 0.470 23 S N 0.675 116.389 115.700 0.023 0.000 2.599 23 S HA 0.787 5.257 4.470 0.001 0.000 0.287 23 S C -0.460 174.160 174.600 0.032 0.000 1.105 23 S CA -0.736 57.489 58.200 0.041 0.000 0.899 23 S CB 1.895 65.117 63.200 0.037 0.000 1.100 23 S HN 0.775 nan 8.310 nan 0.000 0.482 24 R N 1.338 121.868 120.500 0.051 0.000 2.574 24 R HA 0.491 4.831 4.340 0.001 0.000 0.288 24 R C -1.428 174.907 176.300 0.057 0.000 1.004 24 R CA -0.596 55.528 56.100 0.040 0.000 0.895 24 R CB 0.831 31.156 30.300 0.041 0.000 1.191 24 R HN 0.687 nan 8.270 nan 0.000 0.444 25 I N 5.871 126.473 120.570 0.054 0.000 2.581 25 I HA 0.036 4.206 4.170 0.001 0.000 0.285 25 I C 0.544 176.698 176.117 0.062 0.000 1.129 25 I CA 0.539 61.886 61.300 0.079 0.000 1.397 25 I CB 0.699 38.758 38.000 0.097 0.000 1.399 25 I HN 0.487 nan 8.210 nan 0.000 0.537 26 M N 6.958 126.597 119.600 0.066 0.000 2.233 26 M HA 0.230 4.710 4.480 0.001 0.000 0.350 26 M C -0.070 176.255 176.300 0.042 0.000 1.176 26 M CA -0.021 55.309 55.300 0.050 0.000 1.150 26 M CB 0.401 33.031 32.600 0.051 0.000 1.530 26 M HN 0.363 nan 8.290 nan 0.000 0.459 27 K N 3.932 124.351 120.400 0.031 0.000 2.257 27 K HA 0.519 4.839 4.320 0.001 0.000 0.270 27 K C -1.056 175.557 176.600 0.021 0.000 1.098 27 K CA 0.006 56.309 56.287 0.026 0.000 0.943 27 K CB 0.446 32.958 32.500 0.021 0.000 1.316 27 K HN 0.568 nan 8.250 nan 0.000 0.447 28 I N 2.822 123.405 120.570 0.022 0.000 2.354 28 I HA 0.163 4.333 4.170 0.001 0.000 0.292 28 I C 0.158 176.283 176.117 0.014 0.000 0.989 28 I CA -0.916 60.395 61.300 0.017 0.000 1.188 28 I CB 1.498 39.510 38.000 0.019 0.000 1.342 28 I HN 0.392 nan 8.210 nan 0.000 0.457 29 K N 4.966 125.372 120.400 0.011 0.000 2.447 29 K HA 0.190 4.510 4.320 0.001 0.000 0.281 29 K C 1.022 177.627 176.600 0.008 0.000 1.031 29 K CA 1.151 57.443 56.287 0.009 0.000 1.019 29 K CB 0.236 32.740 32.500 0.007 0.000 0.918 29 K HN 0.930 nan 8.250 nan 0.000 0.476 30 G N 3.884 112.689 108.800 0.007 0.000 2.217 30 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 30 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 30 G C 0.176 175.080 174.900 0.005 0.000 0.990 30 G CA 0.051 45.154 45.100 0.005 0.000 0.627 30 G HN 0.612 nan 8.290 nan 0.000 0.522 31 I N 2.120 122.695 120.570 0.008 0.000 2.379 31 I HA 0.236 4.406 4.170 0.001 0.000 0.290 31 I C 1.566 177.687 176.117 0.007 0.000 1.063 31 I CA 0.153 61.458 61.300 0.008 0.000 1.351 31 I CB 1.091 39.098 38.000 0.012 0.000 1.410 31 I HN 0.319 nan 8.210 nan 0.000 0.505 32 K N 6.151 126.553 120.400 0.003 0.000 2.365 32 K HA 0.173 4.493 4.320 0.001 0.000 0.195 32 K C 1.596 178.195 176.600 -0.001 0.000 1.079 32 K CA -0.057 56.231 56.287 0.002 0.000 0.979 32 K CB 0.657 33.157 32.500 -0.000 0.000 0.929 32 K HN 0.476 nan 8.250 nan 0.000 0.523 33 R N 0.454 120.949 120.500 -0.007 0.000 2.302 33 R HA 0.375 4.716 4.340 0.001 0.000 0.187 33 R C 0.353 176.635 176.300 -0.030 0.000 0.904 33 R CA -0.189 55.902 56.100 -0.016 0.000 1.105 33 R CB 0.642 30.931 30.300 -0.019 0.000 1.239 33 R HN -0.012 nan 8.270 nan 0.000 0.620 34 I N 2.740 123.296 120.570 -0.024 0.000 2.588 34 I HA 0.060 4.230 4.170 0.001 0.000 0.283 34 I C -0.175 175.928 176.117 -0.023 0.000 1.119 34 I CA -0.241 61.041 61.300 -0.030 0.000 1.419 34 I CB 1.494 39.485 38.000 -0.015 0.000 1.394 34 I HN -0.116 nan 8.210 nan 0.000 0.562 35 V N 7.267 127.155 119.914 -0.043 0.000 2.472 35 V HA 0.333 4.454 4.120 0.001 0.000 0.290 35 V C 0.065 176.216 176.094 0.094 0.000 1.037 35 V CA -0.627 61.664 62.300 -0.014 0.000 0.908 35 V CB 1.756 33.476 31.823 -0.172 0.000 0.985 35 V HN 0.397 nan 8.190 nan 0.000 0.454 36 V N 4.951 124.927 119.914 0.103 0.000 2.409 36 V HA 0.474 4.594 4.120 0.001 0.000 0.291 36 V C -0.264 175.920 176.094 0.150 0.000 1.020 36 V CA -0.537 61.840 62.300 0.129 0.000 0.848 36 V CB 1.499 33.366 31.823 0.073 0.000 0.990 36 V HN 0.927 nan 8.190 nan 0.000 0.430 37 Q N 3.828 123.756 119.800 0.214 0.000 2.377 37 Q HA 0.666 5.006 4.340 0.001 0.000 0.271 37 Q C -1.319 174.774 176.000 0.155 0.000 1.077 37 Q CA -0.800 55.111 55.803 0.181 0.000 0.820 37 Q CB 3.185 32.058 28.738 0.224 0.000 1.347 37 Q HN 0.583 nan 8.270 nan 0.000 0.444 38 L N 2.257 123.553 121.223 0.122 0.000 2.309 38 L HA 0.479 4.819 4.340 0.001 0.000 0.282 38 L C -0.453 176.499 176.870 0.137 0.000 1.036 38 L CA -0.637 54.279 54.840 0.126 0.000 0.806 38 L CB 0.966 43.089 42.059 0.106 0.000 1.220 38 L HN 0.532 nan 8.230 nan 0.000 0.429 39 N N 2.395 121.185 118.700 0.150 0.000 2.296 39 N HA 0.530 5.270 4.740 0.001 0.000 0.294 39 N C -0.997 174.565 175.510 0.088 0.000 1.033 39 N CA -0.508 52.609 53.050 0.111 0.000 0.839 39 N CB 2.537 41.078 38.487 0.090 0.000 1.395 39 N HN 0.554 nan 8.380 nan 0.000 0.479 40 A N 1.722 124.549 122.820 0.011 0.000 2.249 40 A HA 0.542 4.862 4.320 0.001 0.000 0.314 40 A C -0.343 177.132 177.584 -0.182 0.000 1.290 40 A CA -0.535 51.375 52.037 -0.213 0.000 0.893 40 A CB 0.295 19.226 19.000 -0.116 0.000 1.165 40 A HN 0.401 nan 8.150 nan 0.000 0.530 41 V N 5.616 125.386 119.914 -0.239 0.000 2.376 41 V HA 0.327 4.448 4.120 0.001 0.000 0.287 41 V C -2.489 173.518 176.094 -0.145 0.000 1.015 41 V CA -1.726 60.493 62.300 -0.135 0.000 0.834 41 V CB 1.524 33.295 31.823 -0.087 0.000 1.001 41 V HN 0.758 nan 8.190 nan 0.000 0.428 42 P HA 0.328 nan 4.420 nan 0.000 0.271 42 P C -0.792 176.473 177.300 -0.058 0.000 1.216 42 P CA -0.041 63.011 63.100 -0.081 0.000 0.771 42 P CB 0.545 32.212 31.700 -0.056 0.000 0.864 43 Q N 1.791 121.560 119.800 -0.052 0.000 2.403 43 Q HA 0.199 4.539 4.340 0.001 0.000 0.267 43 Q C -1.089 174.895 176.000 -0.026 0.000 0.991 43 Q CA -0.470 55.312 55.803 -0.035 0.000 0.906 43 Q CB 1.104 29.822 28.738 -0.034 0.000 1.422 43 Q HN 0.319 nan 8.270 nan 0.000 0.400 44 D N 2.761 123.150 120.400 -0.018 0.000 2.751 44 D HA -0.221 4.419 4.640 0.001 0.000 0.233 44 D C 0.628 176.922 176.300 -0.011 0.000 1.149 44 D CA 2.080 56.073 54.000 -0.012 0.000 0.682 44 D CB -1.197 39.598 40.800 -0.009 0.000 1.068 44 D HN 1.146 nan 8.370 nan 0.000 0.429 45 G N -0.262 108.530 108.800 -0.014 0.000 2.162 45 G HA2 -0.363 3.597 3.960 0.001 0.000 0.260 45 G HA3 -0.363 3.597 3.960 0.001 0.000 0.260 45 G C 0.331 175.223 174.900 -0.013 0.000 0.976 45 G CA 1.336 46.429 45.100 -0.012 0.000 0.655 45 G HN 0.802 nan 8.290 nan 0.000 0.533 46 K N -1.152 119.236 120.400 -0.020 0.000 2.263 46 K HA 0.860 5.180 4.320 0.001 0.000 0.249 46 K C -0.701 175.867 176.600 -0.054 0.000 1.076 46 K CA -1.420 54.854 56.287 -0.022 0.000 0.884 46 K CB 1.553 34.048 32.500 -0.009 0.000 1.394 46 K HN -0.009 nan 8.250 nan 0.000 0.476 47 I N 1.431 121.957 120.570 -0.072 0.000 2.377 47 I HA 0.401 4.571 4.170 0.001 0.000 0.293 47 I C -0.142 175.827 176.117 -0.246 0.000 0.987 47 I CA -0.521 60.665 61.300 -0.189 0.000 1.185 47 I CB 1.308 39.166 38.000 -0.235 0.000 1.341 47 I HN 0.698 nan 8.210 nan 0.000 0.455 48 R N 5.056 125.370 120.500 -0.310 0.000 2.664 48 R HA 0.584 4.924 4.340 0.001 0.000 0.286 48 R C -1.726 174.331 176.300 -0.404 0.000 0.967 48 R CA -0.491 55.479 56.100 -0.216 0.000 0.933 48 R CB 1.695 31.942 30.300 -0.088 0.000 1.146 48 R HN 0.404 nan 8.270 nan 0.000 0.468 49 Y N 0.628 120.937 120.300 0.015 0.000 2.468 49 Y HA 0.420 4.970 4.550 0.000 0.000 0.342 49 Y C 0.031 175.943 175.900 0.020 0.000 1.021 49 Y CA -0.406 57.705 58.100 0.019 0.000 1.079 49 Y CB 2.446 40.917 38.460 0.017 0.000 1.226 49 Y HN 0.702 nan 8.280 nan 0.000 0.460 50 S N 2.239 118.039 115.700 0.166 0.000 2.588 50 S HA 0.767 5.237 4.470 0.001 0.000 0.275 50 S C -1.206 173.461 174.600 0.110 0.000 1.130 50 S CA -1.039 57.225 58.200 0.107 0.000 0.855 50 S CB 1.825 65.064 63.200 0.064 0.000 1.116 50 S HN 0.631 nan 8.310 nan 0.000 0.472 51 M N 2.271 121.918 119.600 0.080 0.000 2.311 51 M HA 0.533 5.014 4.480 0.001 0.000 0.325 51 M C -0.880 175.450 176.300 0.050 0.000 1.061 51 M CA -0.318 55.027 55.300 0.074 0.000 0.957 51 M CB 2.388 35.021 32.600 0.055 0.000 1.646 51 M HN 1.038 nan 8.290 nan 0.000 0.434 52 T N 1.275 115.870 114.554 0.069 0.000 2.903 52 T HA 0.808 5.159 4.350 0.001 0.000 0.299 52 T C -0.555 174.108 174.700 -0.062 0.000 1.093 52 T CA -0.934 61.145 62.100 -0.035 0.000 1.002 52 T CB 1.625 70.453 68.868 -0.068 0.000 1.127 52 T HN 0.670 nan 8.240 nan 0.000 0.488 53 I N -0.394 120.039 120.570 -0.229 0.000 2.562 53 I HA 0.743 4.913 4.170 0.001 0.000 0.301 53 I C -0.620 175.247 176.117 -0.417 0.000 1.003 53 I CA -1.079 60.129 61.300 -0.153 0.000 1.127 53 I CB 1.731 39.687 38.000 -0.073 0.000 1.304 53 I HN 0.750 nan 8.210 nan 0.000 0.446 54 H N 2.132 121.124 119.070 -0.130 0.000 3.008 54 H HA 0.352 4.908 4.556 0.001 0.000 0.354 54 H C -0.908 174.256 175.328 -0.272 0.000 1.252 54 H CA -0.976 54.936 56.048 -0.227 0.000 1.117 54 H CB 1.967 31.480 29.762 -0.415 0.000 1.857 54 H HN 0.736 nan 8.280 nan 0.000 0.547 55 S N -0.232 115.383 115.700 -0.141 0.000 2.624 55 S HA -0.011 4.459 4.470 0.001 0.000 0.263 55 S C 0.949 175.319 174.600 -0.382 0.000 1.287 55 S CA -0.304 57.789 58.200 -0.178 0.000 0.990 55 S CB 0.815 63.957 63.200 -0.098 0.000 0.950 55 S HN 0.655 nan 8.310 nan 0.000 0.561 56 Q N 0.842 120.506 119.800 -0.228 0.000 2.444 56 Q HA 0.143 4.483 4.340 0.001 0.000 0.206 56 Q C 0.158 176.158 176.000 0.000 0.000 0.948 56 Q CA 0.222 55.934 55.803 -0.152 0.000 0.946 56 Q CB 0.039 28.772 28.738 -0.008 0.000 1.027 56 Q HN 0.483 nan 8.270 nan 0.000 0.513 57 N N 0.298 118.978 118.700 -0.033 0.000 2.184 57 N HA 0.059 4.799 4.740 0.001 0.000 0.206 57 N C -0.918 174.632 175.510 0.065 0.000 1.151 57 N CA 0.172 53.248 53.050 0.042 0.000 0.878 57 N CB 0.877 39.379 38.487 0.024 0.000 1.014 57 N HN 0.005 nan 8.380 nan 0.000 0.512 58 N N -0.294 118.434 118.700 0.047 0.000 3.466 58 N HA 0.050 4.791 4.740 0.001 0.000 0.217 58 N C -0.726 174.857 175.510 0.120 0.000 1.265 58 N CA -0.277 52.843 53.050 0.118 0.000 0.887 58 N CB -0.393 38.138 38.487 0.073 0.000 1.626 58 N HN -0.231 nan 8.380 nan 0.000 0.700 59 F N 1.600 121.590 119.950 0.066 0.000 2.456 59 F HA 0.212 4.739 4.527 0.001 0.000 0.298 59 F C 2.129 178.058 175.800 0.214 0.000 1.104 59 F CA 0.541 58.610 58.000 0.116 0.000 1.435 59 F CB 0.337 39.305 39.000 -0.053 0.000 1.078 59 F HN 0.307 nan 8.300 nan 0.000 0.546 60 R N 0.382 121.048 120.500 0.277 0.000 2.235 60 R HA -0.001 4.339 4.340 0.001 0.000 0.213 60 R C 0.359 176.734 176.300 0.124 0.000 1.059 60 R CA 0.532 56.740 56.100 0.181 0.000 0.997 60 R CB -0.273 30.099 30.300 0.119 0.000 0.884 60 R HN 0.176 nan 8.270 nan 0.000 0.462 61 K N 2.517 122.980 120.400 0.105 0.000 2.285 61 K HA 0.069 4.390 4.320 0.001 0.000 0.286 61 K C -0.006 176.591 176.600 -0.005 0.000 1.072 61 K CA -0.004 56.307 56.287 0.040 0.000 0.913 61 K CB 0.974 33.489 32.500 0.025 0.000 1.067 61 K HN 0.159 nan 8.250 nan 0.000 0.479 62 Q N 2.508 122.267 119.800 -0.068 0.000 2.482 62 Q HA 0.540 4.881 4.340 0.001 0.000 0.286 62 Q C -1.229 174.673 176.000 -0.163 0.000 1.007 62 Q CA -0.945 54.721 55.803 -0.228 0.000 0.801 62 Q CB 1.415 29.956 28.738 -0.327 0.000 1.455 62 Q HN 0.424 nan 8.270 nan 0.000 0.398 63 I N 1.106 121.557 120.570 -0.198 0.000 2.466 63 I HA 0.487 4.657 4.170 0.001 0.000 0.289 63 I C 0.168 176.215 176.117 -0.116 0.000 1.026 63 I CA -1.076 60.154 61.300 -0.117 0.000 1.078 63 I CB 2.162 40.110 38.000 -0.086 0.000 1.249 63 I HN 0.862 nan 8.210 nan 0.000 0.429 64 G N 6.932 115.691 108.800 -0.068 0.000 2.380 64 G HA2 0.578 4.538 3.960 0.001 0.000 0.262 64 G HA3 0.578 4.538 3.960 0.001 0.000 0.262 64 G C -0.419 174.466 174.900 -0.026 0.000 1.243 64 G CA -0.233 44.844 45.100 -0.038 0.000 0.865 64 G HN 0.660 nan 8.290 nan 0.000 0.513 65 I N -0.256 120.306 120.570 -0.014 0.000 2.892 65 I HA 0.925 5.095 4.170 0.001 0.000 0.306 65 I C 0.032 176.153 176.117 0.007 0.000 1.078 65 I CA -1.013 60.284 61.300 -0.006 0.000 1.032 65 I CB 2.759 40.754 38.000 -0.009 0.000 1.229 65 I HN 0.567 nan 8.210 nan 0.000 0.435 66 T N -0.635 113.923 114.554 0.007 0.000 2.838 66 T HA 0.559 4.910 4.350 0.001 0.000 0.292 66 T C -2.450 172.255 174.700 0.008 0.000 1.113 66 T CA -1.745 60.361 62.100 0.011 0.000 1.008 66 T CB 1.588 70.463 68.868 0.012 0.000 1.259 66 T HN 0.411 nan 8.240 nan 0.000 0.520 67 P HA -0.070 nan 4.420 nan 0.000 0.218 67 P C 1.251 178.555 177.300 0.006 0.000 1.146 67 P CA 1.023 64.127 63.100 0.007 0.000 0.813 67 P CB -0.012 31.691 31.700 0.006 0.000 0.778 68 Q N -0.781 119.022 119.800 0.005 0.000 2.364 68 Q HA -0.103 4.237 4.340 0.001 0.000 0.207 68 Q C 1.325 177.327 176.000 0.003 0.000 0.970 68 Q CA 1.088 56.893 55.803 0.004 0.000 0.888 68 Q CB -0.868 27.872 28.738 0.004 0.000 0.951 68 Q HN 0.338 nan 8.270 nan 0.000 0.469 69 D N -0.644 119.757 120.400 0.002 0.000 2.349 69 D HA 0.085 4.725 4.640 0.001 0.000 0.224 69 D C 1.359 177.660 176.300 0.003 0.000 1.029 69 D CA 0.622 54.622 54.000 0.001 0.000 0.879 69 D CB 0.181 40.980 40.800 -0.002 0.000 0.906 69 D HN 0.235 nan 8.370 nan 0.000 0.528 70 A N 1.181 124.004 122.820 0.005 0.000 1.892 70 A HA -0.261 4.059 4.320 0.001 0.000 0.218 70 A C 2.173 179.762 177.584 0.009 0.000 1.188 70 A CA 1.655 53.696 52.037 0.007 0.000 0.631 70 A CB -0.362 18.643 19.000 0.007 0.000 0.822 70 A HN 0.078 nan 8.150 nan 0.000 0.447 71 E N 0.064 120.269 120.200 0.008 0.000 2.072 71 E HA -0.147 4.203 4.350 0.001 0.000 0.191 71 E C 1.561 178.168 176.600 0.012 0.000 0.985 71 E CA 1.412 57.819 56.400 0.010 0.000 0.801 71 E CB -0.276 29.429 29.700 0.009 0.000 0.750 71 E HN 0.546 nan 8.360 nan 0.000 0.452 72 D N -0.193 120.212 120.400 0.007 0.000 2.116 72 D HA -0.173 4.467 4.640 0.001 0.000 0.193 72 D C 1.960 178.267 176.300 0.011 0.000 0.998 72 D CA 0.982 54.984 54.000 0.005 0.000 0.836 72 D CB -0.257 40.541 40.800 -0.003 0.000 0.951 72 D HN 0.207 nan 8.370 nan 0.000 0.449 73 L N 0.384 121.614 121.223 0.011 0.000 2.042 73 L HA -0.185 4.156 4.340 0.001 0.000 0.210 73 L C 2.324 179.212 176.870 0.029 0.000 1.076 73 L CA 1.218 56.068 54.840 0.017 0.000 0.749 73 L CB -0.321 41.745 42.059 0.012 0.000 0.893 73 L HN 0.040 nan 8.230 nan 0.000 0.432 74 K N 0.048 120.464 120.400 0.026 0.000 2.097 74 K HA -0.114 4.207 4.320 0.001 0.000 0.205 74 K C 2.099 178.728 176.600 0.047 0.000 1.050 74 K CA 1.028 57.334 56.287 0.032 0.000 0.938 74 K CB -0.131 32.383 32.500 0.024 0.000 0.718 74 K HN 0.272 nan 8.250 nan 0.000 0.442 75 L N 0.733 121.984 121.223 0.047 0.000 2.093 75 L HA -0.142 4.199 4.340 0.001 0.000 0.208 75 L C 2.276 179.209 176.870 0.104 0.000 1.085 75 L CA 0.953 55.832 54.840 0.065 0.000 0.755 75 L CB -0.331 41.754 42.059 0.043 0.000 0.904 75 L HN 0.143 nan 8.230 nan 0.000 0.435 76 I N -0.173 120.447 120.570 0.083 0.000 2.252 76 I HA -0.249 3.921 4.170 0.001 0.000 0.245 76 I C 2.808 179.036 176.117 0.185 0.000 1.102 76 I CA 1.097 62.469 61.300 0.120 0.000 1.385 76 I CB -0.454 37.584 38.000 0.063 0.000 1.064 76 I HN 0.174 nan 8.210 nan 0.000 0.414 77 A N 0.540 123.429 122.820 0.116 0.000 1.908 77 A HA -0.242 4.079 4.320 0.001 0.000 0.218 77 A C 2.205 179.850 177.584 0.100 0.000 1.181 77 A CA 1.812 53.906 52.037 0.096 0.000 0.627 77 A CB -0.603 18.429 19.000 0.054 0.000 0.818 77 A HN 0.450 nan 8.150 nan 0.000 0.445 78 E N -1.422 118.840 120.200 0.104 0.000 2.077 78 E HA -0.173 4.178 4.350 0.001 0.000 0.193 78 E C 1.751 178.420 176.600 0.116 0.000 0.989 78 E CA 1.289 57.738 56.400 0.083 0.000 0.800 78 E CB -0.290 29.453 29.700 0.071 0.000 0.746 78 E HN 0.723 nan 8.360 nan 0.000 0.452 79 F N 1.548 121.538 119.950 0.066 0.000 2.095 79 F HA -0.210 4.317 4.527 0.000 0.000 0.298 79 F C 1.881 177.789 175.800 0.179 0.000 1.104 79 F CA 1.380 59.469 58.000 0.149 0.000 1.232 79 F CB -0.144 38.957 39.000 0.168 0.000 0.987 79 F HN -0.088 nan 8.300 nan 0.000 0.475 80 L N 0.060 121.392 121.223 0.182 0.000 2.083 80 L HA -0.206 4.135 4.340 0.001 0.000 0.209 80 L C 2.435 179.282 176.870 -0.039 0.000 1.083 80 L CA 1.722 56.596 54.840 0.055 0.000 0.752 80 L CB -0.813 41.324 42.059 0.130 0.000 0.899 80 L HN 0.222 nan 8.230 nan 0.000 0.433 81 E N 0.114 120.295 120.200 -0.031 0.000 2.072 81 E HA -0.248 4.102 4.350 0.001 0.000 0.191 81 E C 2.141 178.661 176.600 -0.133 0.000 0.985 81 E CA 0.940 57.304 56.400 -0.060 0.000 0.801 81 E CB 0.015 29.692 29.700 -0.039 0.000 0.750 81 E HN 0.325 nan 8.360 nan 0.000 0.452 82 K N 0.294 120.559 120.400 -0.225 0.000 2.044 82 K HA -0.191 4.129 4.320 0.001 0.000 0.210 82 K C 1.026 177.288 176.600 -0.563 0.000 1.049 82 K CA 1.527 57.541 56.287 -0.454 0.000 0.927 82 K CB -0.046 32.055 32.500 -0.665 0.000 0.713 82 K HN 0.130 nan 8.250 nan 0.000 0.443 83 Y N 0.322 120.497 120.300 -0.208 0.000 2.507 83 Y HA 0.124 4.674 4.550 0.000 0.000 0.254 83 Y C 2.053 177.939 175.900 -0.022 0.000 1.171 83 Y CA 0.139 58.167 58.100 -0.121 0.000 1.238 83 Y CB 0.332 38.631 38.460 -0.268 0.000 1.148 83 Y HN 0.195 nan 8.280 nan 0.000 0.525 84 S N -0.304 115.414 115.700 0.031 0.000 2.359 84 S HA -0.232 4.239 4.470 0.001 0.000 0.223 84 S C 1.525 176.155 174.600 0.051 0.000 1.039 84 S CA 1.975 60.188 58.200 0.021 0.000 1.042 84 S CB -0.410 62.779 63.200 -0.019 0.000 0.915 84 S HN 0.325 nan 8.310 nan 0.000 0.439 85 D N 1.005 121.443 120.400 0.063 0.000 2.097 85 D HA -0.024 4.616 4.640 0.001 0.000 0.195 85 D C 1.566 177.949 176.300 0.140 0.000 0.989 85 D CA 1.119 55.166 54.000 0.077 0.000 0.827 85 D CB -0.680 40.159 40.800 0.066 0.000 0.966 85 D HN 0.455 nan 8.370 nan 0.000 0.456 86 F N 1.442 121.434 119.950 0.070 0.000 2.065 86 F HA -0.182 4.345 4.527 0.001 0.000 0.298 86 F C 2.059 177.957 175.800 0.163 0.000 1.112 86 F CA 1.346 59.408 58.000 0.104 0.000 1.212 86 F CB -0.633 38.439 39.000 0.119 0.000 0.975 86 F HN -0.094 nan 8.300 nan 0.000 0.476 87 L N 0.291 121.441 121.223 -0.122 0.000 2.017 87 L HA -0.275 4.065 4.340 0.001 0.000 0.208 87 L C 2.388 179.276 176.870 0.030 0.000 1.073 87 L CA 1.551 56.320 54.840 -0.117 0.000 0.745 87 L CB -1.000 41.174 42.059 0.190 0.000 0.894 87 L HN 0.180 nan 8.230 nan 0.000 0.432 88 N N -0.011 118.708 118.700 0.032 0.000 2.205 88 N HA -0.196 4.544 4.740 0.001 0.000 0.186 88 N C 1.719 177.243 175.510 0.023 0.000 1.015 88 N CA 1.348 54.411 53.050 0.022 0.000 0.862 88 N CB -0.098 38.375 38.487 -0.023 0.000 0.986 88 N HN 0.508 nan 8.380 nan 0.000 0.429 89 E N -0.905 119.299 120.200 0.006 0.000 2.086 89 E HA -0.078 4.272 4.350 0.001 0.000 0.190 89 E C 1.441 178.054 176.600 0.022 0.000 0.975 89 E CA 0.379 56.796 56.400 0.028 0.000 0.813 89 E CB -0.070 29.673 29.700 0.072 0.000 0.768 89 E HN 0.416 nan 8.360 nan 0.000 0.457 90 Y N 1.045 121.194 120.300 -0.252 0.000 2.365 90 Y HA -0.022 4.529 4.550 0.001 0.000 0.293 90 Y C 0.755 176.537 175.900 -0.196 0.000 1.119 90 Y CA 0.144 58.076 58.100 -0.280 0.000 1.203 90 Y CB 0.812 38.889 38.460 -0.639 0.000 1.026 90 Y HN -0.161 nan 8.280 nan 0.000 0.549 91 V N -1.202 118.586 119.914 -0.211 0.000 2.769 91 V HA 0.456 4.577 4.120 0.001 0.000 0.312 91 V C -1.063 174.982 176.094 -0.082 0.000 1.061 91 V CA -1.383 60.768 62.300 -0.248 0.000 0.931 91 V CB 1.889 33.521 31.823 -0.319 0.000 1.010 91 V HN -0.093 nan 8.190 nan 0.000 0.433 92 K N 3.317 123.646 120.400 -0.119 0.000 2.248 92 K HA 0.498 4.819 4.320 0.001 0.000 0.281 92 K C -1.076 175.500 176.600 -0.039 0.000 1.054 92 K CA -0.077 56.205 56.287 -0.009 0.000 0.903 92 K CB 1.074 33.551 32.500 -0.038 0.000 1.077 92 K HN 0.633 nan 8.250 nan 0.000 0.474 93 F N 0.772 120.693 119.950 -0.048 0.000 2.382 93 F HA 0.092 4.620 4.527 0.000 0.000 0.331 93 F C 1.539 177.325 175.800 -0.024 0.000 1.121 93 F CA 0.137 58.119 58.000 -0.030 0.000 1.183 93 F CB 1.305 40.293 39.000 -0.020 0.000 1.207 93 F HN 0.411 nan 8.300 nan 0.000 0.555 94 T N 0.000 114.629 114.554 0.125 0.000 3.816 94 T HA 0.000 4.350 4.350 0.001 0.000 0.228 94 T CA 0.000 62.144 62.100 0.074 0.000 1.349 94 T CB 0.000 68.880 68.868 0.020 0.000 0.612 94 T HN 0.000 nan 8.240 nan 0.000 0.658