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 5lve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcAQ YYSTPYSFGQ DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 I N 0.640 121.251 120.570 0.069 0.000 2.496 2 I HA 0.213 4.385 4.170 0.003 0.000 0.285 2 I C 0.305 176.453 176.117 0.052 0.000 1.080 2 I CA -0.781 60.554 61.300 0.059 0.000 1.404 2 I CB 1.361 39.401 38.000 0.066 0.000 1.403 2 I HN 0.133 nan 8.210 nan 0.000 0.539 3 V N 7.403 127.342 119.914 0.042 0.000 2.465 3 V HA 0.309 4.431 4.120 0.003 0.000 0.279 3 V C 0.311 176.428 176.094 0.038 0.000 1.045 3 V CA -0.531 61.794 62.300 0.043 0.000 0.938 3 V CB 1.328 33.175 31.823 0.040 0.000 0.986 3 V HN 0.555 nan 8.190 nan 0.000 0.467 4 M N 3.953 123.577 119.600 0.040 0.000 2.149 4 M HA 0.419 4.900 4.480 0.003 0.000 0.342 4 M C -0.250 176.080 176.300 0.049 0.000 1.068 4 M CA -0.170 55.145 55.300 0.024 0.000 0.991 4 M CB 1.093 33.685 32.600 -0.014 0.000 1.596 4 M HN 0.533 nan 8.290 nan 0.000 0.439 5 T N 4.071 118.657 114.554 0.053 0.000 2.786 5 T HA 0.523 4.875 4.350 0.003 0.000 0.283 5 T C 0.035 174.784 174.700 0.082 0.000 0.992 5 T CA -0.634 61.507 62.100 0.068 0.000 0.954 5 T CB 1.527 70.431 68.868 0.061 0.000 0.934 5 T HN 0.513 nan 8.240 nan 0.000 0.440 6 Q N 1.542 121.400 119.800 0.097 0.000 2.241 6 Q HA 0.809 5.151 4.340 0.003 0.000 0.262 6 Q C -0.499 175.568 176.000 0.111 0.000 1.014 6 Q CA -1.077 54.800 55.803 0.124 0.000 0.885 6 Q CB 1.896 30.723 28.738 0.149 0.000 1.311 6 Q HN 0.769 nan 8.270 nan 0.000 0.461 7 S N -0.431 115.342 115.700 0.122 0.000 2.542 7 S HA 0.543 5.015 4.470 0.003 0.000 0.276 7 S C -2.920 171.733 174.600 0.088 0.000 1.148 7 S CA -1.203 57.051 58.200 0.091 0.000 0.886 7 S CB 1.869 65.113 63.200 0.073 0.000 1.109 7 S HN 0.395 nan 8.310 nan 0.000 0.458 8 P HA 0.362 nan 4.420 nan 0.000 0.279 8 P C -0.213 177.124 177.300 0.062 0.000 1.282 8 P CA -0.202 62.931 63.100 0.055 0.000 0.788 8 P CB 0.709 32.433 31.700 0.040 0.000 1.139 9 D N -0.952 119.480 120.400 0.053 0.000 2.149 9 D HA -0.037 4.605 4.640 0.003 0.000 0.201 9 D C 0.728 177.056 176.300 0.047 0.000 0.972 9 D CA 1.541 55.572 54.000 0.053 0.000 0.835 9 D CB 0.083 40.911 40.800 0.048 0.000 0.966 9 D HN 0.463 nan 8.370 nan 0.000 0.476 10 S N -0.307 115.419 115.700 0.042 0.000 2.546 10 S HA 0.576 5.048 4.470 0.003 0.000 0.274 10 S C -1.157 173.464 174.600 0.036 0.000 1.121 10 S CA -1.007 57.217 58.200 0.040 0.000 0.887 10 S CB 2.665 65.886 63.200 0.035 0.000 1.094 10 S HN 0.024 nan 8.310 nan 0.000 0.474 11 L N 2.094 123.339 121.223 0.037 0.000 2.406 11 L HA 0.866 5.208 4.340 0.003 0.000 0.272 11 L C -0.386 176.498 176.870 0.022 0.000 0.980 11 L CA -0.397 54.457 54.840 0.024 0.000 0.831 11 L CB 1.504 43.573 42.059 0.017 0.000 1.253 11 L HN 1.135 nan 8.230 nan 0.000 0.406 12 A N 4.215 127.044 122.820 0.014 0.000 2.306 12 A HA 0.880 5.201 4.320 0.003 0.000 0.314 12 A C -0.987 176.598 177.584 0.003 0.000 1.164 12 A CA -0.290 51.754 52.037 0.012 0.000 0.822 12 A CB 1.548 20.555 19.000 0.012 0.000 1.130 12 A HN 1.045 nan 8.150 nan 0.000 0.496 13 V N 1.300 121.216 119.914 0.002 0.000 3.264 13 V HA 0.621 4.743 4.120 0.003 0.000 0.294 13 V C -0.459 175.632 176.094 -0.006 0.000 1.429 13 V CA -0.400 61.895 62.300 -0.008 0.000 1.053 13 V CB 2.353 34.164 31.823 -0.020 0.000 1.128 13 V HN 1.065 nan 8.190 nan 0.000 0.452 14 S N 2.294 117.987 115.700 -0.012 0.000 2.651 14 S HA 0.685 5.156 4.470 0.003 0.000 0.291 14 S C -0.567 174.024 174.600 -0.016 0.000 1.141 14 S CA -0.427 57.767 58.200 -0.010 0.000 1.027 14 S CB 1.466 64.660 63.200 -0.011 0.000 1.043 14 S HN 0.907 nan 8.310 nan 0.000 0.530 15 L N 2.354 123.570 121.223 -0.012 0.000 2.559 15 L HA 0.379 4.721 4.340 0.003 0.000 0.282 15 L C 1.294 178.148 176.870 -0.026 0.000 1.232 15 L CA 1.992 56.822 54.840 -0.016 0.000 0.885 15 L CB -0.574 41.480 42.059 -0.008 0.000 1.131 15 L HN 0.982 nan 8.230 nan 0.000 0.498 16 G N 2.383 111.161 108.800 -0.038 0.000 2.225 16 G HA2 -0.233 3.728 3.960 0.003 0.000 0.254 16 G HA3 -0.233 3.728 3.960 0.003 0.000 0.254 16 G C 0.359 175.225 174.900 -0.056 0.000 0.988 16 G CA 0.298 45.370 45.100 -0.046 0.000 0.625 16 G HN 0.651 nan 8.290 nan 0.000 0.527 17 E N 0.161 120.328 120.200 -0.055 0.000 2.345 17 E HA 0.456 4.808 4.350 0.003 0.000 0.259 17 E C 0.612 177.161 176.600 -0.084 0.000 1.117 17 E CA -0.766 55.598 56.400 -0.060 0.000 0.913 17 E CB 0.862 30.534 29.700 -0.047 0.000 1.057 17 E HN 0.363 nan 8.360 nan 0.000 0.432 18 R N 0.541 120.991 120.500 -0.084 0.000 2.390 18 R HA 0.432 4.774 4.340 0.003 0.000 0.291 18 R C -1.346 174.889 176.300 -0.108 0.000 1.070 18 R CA -0.119 55.917 56.100 -0.107 0.000 1.014 18 R CB 0.702 30.948 30.300 -0.091 0.000 1.007 18 R HN 0.479 nan 8.270 nan 0.000 0.466 19 A N 3.208 125.940 122.820 -0.145 0.000 2.356 19 A HA 0.523 4.845 4.320 0.003 0.000 0.310 19 A C -1.111 176.373 177.584 -0.167 0.000 1.075 19 A CA -0.619 51.333 52.037 -0.142 0.000 0.746 19 A CB 2.030 20.936 19.000 -0.158 0.000 1.221 19 A HN 0.711 nan 8.150 nan 0.000 0.443 20 T N 2.985 117.464 114.554 -0.125 0.000 2.848 20 T HA 0.651 5.002 4.350 0.003 0.000 0.285 20 T C -0.321 174.325 174.700 -0.090 0.000 0.995 20 T CA -0.170 61.856 62.100 -0.124 0.000 0.970 20 T CB 0.885 69.703 68.868 -0.082 0.000 0.976 20 T HN 0.836 nan 8.240 nan 0.000 0.441 21 I N 0.517 121.024 120.570 -0.106 0.000 2.647 21 I HA 0.691 4.863 4.170 0.003 0.000 0.295 21 I C -1.017 175.161 176.117 0.103 0.000 1.078 21 I CA -1.014 60.283 61.300 -0.005 0.000 1.048 21 I CB 2.245 40.244 38.000 -0.002 0.000 1.239 21 I HN 0.316 nan 8.210 nan 0.000 0.421 22 N N 3.686 122.497 118.700 0.185 0.000 2.443 22 N HA 0.630 5.371 4.740 0.003 0.000 0.293 22 N C -1.445 174.268 175.510 0.337 0.000 1.159 22 N CA -0.349 52.855 53.050 0.257 0.000 0.904 22 N CB 2.415 40.991 38.487 0.147 0.000 1.214 22 N HN 0.827 nan 8.380 nan 0.000 0.513 23 c N 0.656 119.458 118.600 0.338 0.000 2.811 23 c HA 0.487 5.059 4.570 0.003 0.000 0.352 23 c C -1.489 172.733 174.090 0.221 0.000 1.098 23 c CA -0.704 55.758 56.329 0.223 0.000 1.295 23 c CB 0.278 42.821 42.510 0.055 0.000 1.758 23 c HN 0.679 nan 8.230 nan 0.000 0.488 24 K N 3.604 124.090 120.400 0.144 0.000 2.378 24 K HA 0.635 4.957 4.320 0.003 0.000 0.252 24 K C -0.539 176.122 176.600 0.103 0.000 0.931 24 K CA -0.189 56.178 56.287 0.132 0.000 0.794 24 K CB 2.264 34.812 32.500 0.079 0.000 1.181 24 K HN 0.819 nan 8.250 nan 0.000 0.425 25 S N -0.161 115.611 115.700 0.120 0.000 2.525 25 S HA 0.103 4.574 4.470 0.003 0.000 0.290 25 S C 1.034 175.660 174.600 0.043 0.000 1.152 25 S CA -0.708 57.533 58.200 0.069 0.000 1.072 25 S CB 1.582 64.824 63.200 0.071 0.000 1.027 25 S HN 0.646 nan 8.310 nan 0.000 0.500 26 S N 2.117 117.835 115.700 0.030 0.000 2.537 26 S HA -0.036 4.435 4.470 0.003 0.000 0.240 26 S C 1.015 175.622 174.600 0.012 0.000 0.981 26 S CA 0.607 58.821 58.200 0.023 0.000 0.948 26 S CB -0.918 62.297 63.200 0.026 0.000 0.759 26 S HN 1.262 nan 8.310 nan 0.000 0.531 27 S N 0.822 116.576 115.700 0.090 0.000 1.670 27 S HA -0.166 4.306 4.470 0.003 0.000 0.245 27 S C 0.749 175.387 174.600 0.063 0.000 0.926 27 S CA 0.963 59.203 58.200 0.066 0.000 1.287 27 S CB -1.614 61.621 63.200 0.058 0.000 1.553 27 S HN 0.876 nan 8.310 nan 0.000 0.527 28 N N 0.621 119.373 118.700 0.086 0.000 2.118 28 N HA 0.248 4.990 4.740 0.003 0.000 0.226 28 N C 0.347 175.877 175.510 0.033 0.000 1.305 28 N CA 1.221 54.302 53.050 0.051 0.000 0.890 28 N CB 0.199 38.718 38.487 0.054 0.000 1.118 28 N HN 1.041 nan 8.380 nan 0.000 0.511 29 S N -0.910 114.832 115.700 0.070 0.000 3.587 29 S HA -0.275 4.197 4.470 0.003 0.000 0.337 29 S C -0.409 174.218 174.600 0.046 0.000 1.119 29 S CA 0.748 58.982 58.200 0.058 0.000 0.976 29 S CB -2.569 60.644 63.200 0.021 0.000 0.922 29 S HN 0.571 nan 8.310 nan 0.000 0.503 30 K N 0.939 121.388 120.400 0.081 0.000 2.156 30 K HA 0.442 4.764 4.320 0.003 0.000 0.254 30 K C -0.374 176.348 176.600 0.202 0.000 0.950 30 K CA -0.868 55.417 56.287 -0.004 0.000 0.849 30 K CB 0.592 32.879 32.500 -0.355 0.000 1.100 30 K HN 0.246 nan 8.250 nan 0.000 0.434 31 N N 2.380 121.204 118.700 0.206 0.000 2.439 31 N HA 0.110 4.851 4.740 0.003 0.000 0.249 31 N C -0.927 174.684 175.510 0.168 0.000 1.003 31 N CA -0.193 53.023 53.050 0.277 0.000 0.942 31 N CB 0.612 39.309 38.487 0.351 0.000 1.115 31 N HN 0.427 nan 8.380 nan 0.000 0.505 32 Y N 2.209 122.494 120.300 -0.025 0.000 2.830 32 Y HA 0.182 4.734 4.550 0.003 0.000 0.371 32 Y C 0.271 175.616 175.900 -0.926 0.000 1.246 32 Y CA -0.179 57.510 58.100 -0.685 0.000 1.890 32 Y CB 0.061 38.201 38.460 -0.534 0.000 1.995 32 Y HN 0.293 nan 8.280 nan 0.000 0.430 33 L N 1.455 122.377 121.223 -0.501 0.000 2.362 33 L HA 0.890 5.232 4.340 0.003 0.000 0.275 33 L C -0.781 175.966 176.870 -0.206 0.000 0.998 33 L CA -0.534 53.998 54.840 -0.513 0.000 0.820 33 L CB 1.297 42.725 42.059 -1.051 0.000 1.270 33 L HN 0.271 nan 8.230 nan 0.000 0.415 34 A N 4.238 126.949 122.820 -0.182 0.000 2.430 34 A HA 0.836 5.157 4.320 0.003 0.000 0.300 34 A C -2.181 175.218 177.584 -0.309 0.000 1.124 34 A CA -0.534 51.440 52.037 -0.105 0.000 0.766 34 A CB 1.202 20.167 19.000 -0.058 0.000 1.328 34 A HN 0.727 nan 8.150 nan 0.000 0.424 35 W N -0.324 120.895 121.300 -0.135 0.000 2.702 35 W HA 0.663 5.325 4.660 0.003 0.000 0.331 35 W C -1.360 175.073 176.519 -0.143 0.000 1.049 35 W CA 0.090 57.417 57.345 -0.029 0.000 1.230 35 W CB 1.540 31.018 29.460 0.030 0.000 1.408 35 W HN 0.579 nan 8.180 nan 0.000 0.492 36 Y N 1.442 121.897 120.300 0.258 0.000 2.429 36 Y HA 0.346 4.898 4.550 0.003 0.000 0.342 36 Y C 0.069 176.131 175.900 0.270 0.000 1.004 36 Y CA -1.300 56.934 58.100 0.223 0.000 1.075 36 Y CB 2.088 40.689 38.460 0.235 0.000 1.214 36 Y HN 0.297 nan 8.280 nan 0.000 0.455 37 Q N 3.093 123.034 119.800 0.235 0.000 2.290 37 Q HA 0.310 4.651 4.340 0.003 0.000 0.259 37 Q C -1.233 174.785 176.000 0.029 0.000 0.941 37 Q CA -0.767 55.013 55.803 -0.038 0.000 0.912 37 Q CB 1.329 29.994 28.738 -0.122 0.000 1.244 37 Q HN 0.777 nan 8.270 nan 0.000 0.441 38 Q N 4.451 124.233 119.800 -0.030 0.000 2.454 38 Q HA 0.281 4.623 4.340 0.003 0.000 0.255 38 Q C -1.186 174.802 176.000 -0.019 0.000 1.034 38 Q CA -0.447 55.400 55.803 0.073 0.000 0.736 38 Q CB 0.975 29.886 28.738 0.288 0.000 1.210 38 Q HN 0.516 nan 8.270 nan 0.000 0.500 39 K N 3.260 123.647 120.400 -0.023 0.000 2.219 39 K HA 0.245 4.567 4.320 0.003 0.000 0.258 39 K C -2.401 174.204 176.600 0.009 0.000 1.008 39 K CA -1.586 54.690 56.287 -0.018 0.000 0.928 39 K CB 0.240 32.738 32.500 -0.004 0.000 0.983 39 K HN 0.414 nan 8.250 nan 0.000 0.484 40 P HA -0.106 nan 4.420 nan 0.000 0.260 40 P C 0.332 177.643 177.300 0.018 0.000 1.172 40 P CA 1.136 64.247 63.100 0.020 0.000 0.760 40 P CB 0.283 31.994 31.700 0.019 0.000 0.773 41 G N 1.853 110.665 108.800 0.020 0.000 2.155 41 G HA2 -0.261 3.701 3.960 0.003 0.000 0.257 41 G HA3 -0.261 3.701 3.960 0.003 0.000 0.257 41 G C 0.008 174.914 174.900 0.010 0.000 0.983 41 G CA -0.150 44.958 45.100 0.013 0.000 0.676 41 G HN 0.569 nan 8.290 nan 0.000 0.528 42 Q N -0.079 119.731 119.800 0.015 0.000 2.416 42 Q HA 0.594 4.936 4.340 0.003 0.000 0.279 42 Q C -2.422 173.586 176.000 0.014 0.000 1.101 42 Q CA -1.991 53.819 55.803 0.012 0.000 0.830 42 Q CB 2.763 31.510 28.738 0.016 0.000 1.402 42 Q HN 0.256 nan 8.270 nan 0.000 0.445 43 P HA 0.262 nan 4.420 nan 0.000 0.278 43 P C -2.682 174.639 177.300 0.035 0.000 1.258 43 P CA -1.727 61.367 63.100 -0.010 0.000 0.811 43 P CB 0.165 31.850 31.700 -0.024 0.000 1.063 44 P HA 0.217 nan 4.420 nan 0.000 0.271 44 P C -0.480 176.981 177.300 0.268 0.000 1.226 44 P CA 0.409 63.612 63.100 0.171 0.000 0.765 44 P CB 0.276 32.036 31.700 0.100 0.000 0.835 45 K N 2.634 123.208 120.400 0.290 0.000 2.221 45 K HA 0.391 4.713 4.320 0.003 0.000 0.258 45 K C -0.489 176.209 176.600 0.163 0.000 0.944 45 K CA -1.229 55.194 56.287 0.226 0.000 0.823 45 K CB 1.462 34.011 32.500 0.083 0.000 1.113 45 K HN 0.263 nan 8.250 nan 0.000 0.431 46 L N 3.603 124.811 121.223 -0.023 0.000 2.559 46 L HA -0.061 4.281 4.340 0.003 0.000 0.274 46 L C 0.316 177.034 176.870 -0.253 0.000 1.205 46 L CA 0.552 55.108 54.840 -0.474 0.000 0.907 46 L CB 0.282 42.087 42.059 -0.423 0.000 1.153 46 L HN 0.762 nan 8.230 nan 0.000 0.490 47 L N 5.907 126.978 121.223 -0.254 0.000 2.519 47 L HA 0.523 4.865 4.340 0.003 0.000 0.194 47 L C 0.120 176.949 176.870 -0.069 0.000 1.072 47 L CA 0.703 55.459 54.840 -0.140 0.000 0.845 47 L CB 0.348 42.365 42.059 -0.071 0.000 1.138 47 L HN 0.544 nan 8.230 nan 0.000 0.487 48 I N -0.731 119.843 120.570 0.006 0.000 2.802 48 I HA 0.326 4.498 4.170 0.003 0.000 0.298 48 I C -1.447 174.746 176.117 0.127 0.000 1.176 48 I CA -0.950 60.394 61.300 0.074 0.000 1.025 48 I CB 2.270 40.340 38.000 0.118 0.000 1.243 48 I HN 0.088 nan 8.210 nan 0.000 0.424 49 Y N 0.357 120.609 120.300 -0.080 0.000 2.677 49 Y HA 0.550 5.102 4.550 0.002 0.000 0.334 49 Y C -0.659 175.242 175.900 0.002 0.000 1.154 49 Y CA -2.360 55.634 58.100 -0.176 0.000 1.070 49 Y CB 0.303 38.459 38.460 -0.505 0.000 1.294 49 Y HN 0.702 nan 8.280 nan 0.000 0.475 50 W N 0.898 122.311 121.300 0.189 0.000 5.271 50 W HA -0.169 4.493 4.660 0.003 0.000 0.364 50 W C 1.256 177.775 176.519 0.000 0.000 1.342 50 W CA 1.433 58.784 57.345 0.010 0.000 0.899 50 W CB -1.506 27.908 29.460 -0.075 0.000 2.450 50 W HN 1.365 nan 8.180 nan 0.000 1.508 51 A N -2.235 120.708 122.820 0.204 0.000 3.292 51 A HA -0.470 3.852 4.320 0.003 0.000 0.241 51 A C 1.547 179.281 177.584 0.250 0.000 0.569 51 A CA 3.077 55.261 52.037 0.246 0.000 1.149 51 A CB -2.055 17.171 19.000 0.376 0.000 1.321 51 A HN 1.367 nan 8.150 nan 0.000 0.679 52 S N -2.658 113.134 115.700 0.154 0.000 2.787 52 S HA 0.415 4.887 4.470 0.003 0.000 0.255 52 S C 0.287 174.879 174.600 -0.013 0.000 1.051 52 S CA 0.904 59.152 58.200 0.080 0.000 1.124 52 S CB 0.128 63.375 63.200 0.078 0.000 1.104 52 S HN 0.853 nan 8.310 nan 0.000 0.623 53 T N 3.904 118.393 114.554 -0.109 0.000 2.780 53 T HA 0.386 4.738 4.350 0.003 0.000 0.294 53 T C -0.041 174.463 174.700 -0.327 0.000 0.949 53 T CA -0.351 61.588 62.100 -0.268 0.000 1.074 53 T CB 0.659 69.240 68.868 -0.478 0.000 0.910 53 T HN 0.296 nan 8.240 nan 0.000 0.501 54 R N 2.273 122.679 120.500 -0.158 0.000 2.390 54 R HA 0.286 4.628 4.340 0.003 0.000 0.291 54 R C 0.378 176.675 176.300 -0.005 0.000 1.070 54 R CA -0.730 55.328 56.100 -0.070 0.000 1.014 54 R CB 0.664 30.954 30.300 -0.016 0.000 1.007 54 R HN 0.543 nan 8.270 nan 0.000 0.466 55 E N 1.485 121.729 120.200 0.074 0.000 2.392 55 E HA 0.037 4.389 4.350 0.003 0.000 0.259 55 E C -0.708 175.930 176.600 0.064 0.000 1.108 55 E CA -0.087 56.410 56.400 0.161 0.000 0.916 55 E CB 0.801 30.543 29.700 0.070 0.000 0.989 55 E HN 0.423 nan 8.360 nan 0.000 0.432 56 S N 2.037 117.775 115.700 0.064 0.000 2.593 56 S HA 0.321 4.792 4.470 0.003 0.000 0.300 56 S C 1.109 175.717 174.600 0.013 0.000 1.267 56 S CA 0.703 58.924 58.200 0.035 0.000 1.065 56 S CB -0.021 63.195 63.200 0.026 0.000 0.807 56 S HN 0.934 nan 8.310 nan 0.000 0.499 57 G N 1.641 110.450 108.800 0.015 0.000 2.225 57 G HA2 -0.263 3.699 3.960 0.003 0.000 0.254 57 G HA3 -0.263 3.699 3.960 0.003 0.000 0.254 57 G C 0.153 175.056 174.900 0.007 0.000 0.988 57 G CA 0.018 45.125 45.100 0.011 0.000 0.625 57 G HN 0.767 nan 8.290 nan 0.000 0.527 58 V N 2.839 122.747 119.914 -0.010 0.000 2.508 58 V HA 0.404 4.526 4.120 0.003 0.000 0.281 58 V C -1.086 175.048 176.094 0.066 0.000 1.041 58 V CA -1.047 61.233 62.300 -0.033 0.000 1.016 58 V CB 1.093 32.846 31.823 -0.117 0.000 0.984 58 V HN 0.192 nan 8.190 nan 0.000 0.478 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C 0.437 177.859 177.300 0.203 0.000 1.215 59 P CA -0.244 62.974 63.100 0.198 0.000 0.780 59 P CB 0.510 32.364 31.700 0.257 0.000 0.898 60 D N 1.641 122.101 120.400 0.100 0.000 2.309 60 D HA -0.138 4.504 4.640 0.003 0.000 0.212 60 D C 1.697 178.014 176.300 0.029 0.000 0.968 60 D CA 0.874 54.910 54.000 0.060 0.000 0.882 60 D CB -0.058 40.756 40.800 0.023 0.000 0.918 60 D HN 0.530 nan 8.370 nan 0.000 0.503 61 R N 0.100 120.596 120.500 -0.006 0.000 2.241 61 R HA -0.058 4.284 4.340 0.003 0.000 0.224 61 R C 0.399 176.545 176.300 -0.258 0.000 1.101 61 R CA 0.413 56.418 56.100 -0.158 0.000 0.995 61 R CB -0.526 29.622 30.300 -0.253 0.000 0.870 61 R HN -0.009 nan 8.270 nan 0.000 0.463 62 F N 1.300 121.200 119.950 -0.083 0.000 2.420 62 F HA 0.293 4.822 4.527 0.002 0.000 0.352 62 F C 0.330 176.055 175.800 -0.126 0.000 1.108 62 F CA -0.387 57.537 58.000 -0.127 0.000 1.162 62 F CB 1.761 40.698 39.000 -0.106 0.000 1.118 62 F HN -0.097 nan 8.300 nan 0.000 0.510 63 S N 2.454 118.145 115.700 -0.015 0.000 2.672 63 S HA 0.727 5.199 4.470 0.003 0.000 0.291 63 S C -0.365 174.177 174.600 -0.097 0.000 1.145 63 S CA -0.589 57.585 58.200 -0.043 0.000 1.013 63 S CB 0.881 64.046 63.200 -0.057 0.000 1.017 63 S HN 0.887 nan 8.310 nan 0.000 0.487 64 G N 2.430 111.198 108.800 -0.053 0.000 2.371 64 G HA2 0.643 4.605 3.960 0.003 0.000 0.326 64 G HA3 0.643 4.605 3.960 0.003 0.000 0.326 64 G C -0.391 174.559 174.900 0.083 0.000 1.127 64 G CA -0.356 44.730 45.100 -0.024 0.000 0.885 64 G HN 1.123 nan 8.290 nan 0.000 0.477 65 S N 0.021 115.810 115.700 0.148 0.000 2.671 65 S HA 0.957 5.429 4.470 0.003 0.000 0.277 65 S C 0.021 174.750 174.600 0.215 0.000 1.165 65 S CA -0.017 58.270 58.200 0.145 0.000 0.822 65 S CB 1.645 64.877 63.200 0.054 0.000 1.150 65 S HN 2.548 nan 8.310 nan 0.000 0.479 66 G N -0.236 108.616 108.800 0.086 0.000 2.525 66 G HA2 0.416 4.378 3.960 0.003 0.000 0.685 66 G HA3 0.416 4.378 3.960 0.003 0.000 0.685 66 G C -0.495 174.284 174.900 -0.202 0.000 1.290 66 G CA -0.017 45.020 45.100 -0.105 0.000 0.915 66 G HN 2.043 nan 8.290 nan 0.000 0.548 67 S N -1.409 113.928 115.700 -0.605 0.000 2.578 67 S HA 0.791 5.263 4.470 0.003 0.000 0.272 67 S C 1.095 175.397 174.600 -0.496 0.000 1.145 67 S CA 1.268 59.240 58.200 -0.381 0.000 0.835 67 S CB 0.902 64.044 63.200 -0.097 0.000 1.104 67 S HN 3.082 nan 8.310 nan 0.000 0.458 68 G N 2.234 110.952 108.800 -0.138 0.000 3.274 68 G HA2 -0.343 3.619 3.960 0.003 0.000 0.313 68 G HA3 -0.343 3.619 3.960 0.003 0.000 0.313 68 G C 0.895 175.781 174.900 -0.024 0.000 1.295 68 G CA 1.525 46.582 45.100 -0.073 0.000 1.004 68 G HN 2.090 nan 8.290 nan 0.000 0.614 69 T N -2.310 112.158 114.554 -0.143 0.000 3.043 69 T HA 0.443 4.795 4.350 0.003 0.000 0.272 69 T C -0.153 174.496 174.700 -0.086 0.000 0.990 69 T CA 0.972 63.070 62.100 -0.003 0.000 0.897 69 T CB 0.689 69.552 68.868 -0.009 0.000 1.111 69 T HN 0.471 nan 8.240 nan 0.000 0.529 70 D N 1.224 121.359 120.400 -0.443 0.000 2.471 70 D HA 0.526 5.168 4.640 0.003 0.000 0.245 70 D C -1.256 174.672 176.300 -0.621 0.000 1.116 70 D CA -0.275 53.529 54.000 -0.327 0.000 0.853 70 D CB 1.405 42.090 40.800 -0.191 0.000 1.123 70 D HN 0.227 nan 8.370 nan 0.000 0.540 71 F N 0.130 120.149 119.950 0.115 0.000 2.593 71 F HA 0.559 5.087 4.527 0.003 0.000 0.320 71 F C 0.595 176.584 175.800 0.314 0.000 1.060 71 F CA -0.593 57.535 58.000 0.214 0.000 0.940 71 F CB 2.309 41.461 39.000 0.253 0.000 1.268 71 F HN -0.099 nan 8.300 nan 0.000 0.475 72 T N 2.393 117.236 114.554 0.481 0.000 2.933 72 T HA 0.543 4.895 4.350 0.003 0.000 0.305 72 T C -1.884 172.790 174.700 -0.044 0.000 1.092 72 T CA -0.482 61.762 62.100 0.241 0.000 1.008 72 T CB 1.983 70.900 68.868 0.081 0.000 1.102 72 T HN 0.457 nan 8.240 nan 0.000 0.469 73 L N 2.795 123.738 121.223 -0.466 0.000 2.313 73 L HA 0.761 5.103 4.340 0.003 0.000 0.283 73 L C -0.659 175.941 176.870 -0.451 0.000 1.013 73 L CA 0.154 54.506 54.840 -0.812 0.000 0.816 73 L CB 1.544 42.629 42.059 -1.625 0.000 1.236 73 L HN 0.675 nan 8.230 nan 0.000 0.419 74 T N 6.453 120.812 114.554 -0.325 0.000 2.824 74 T HA 0.600 4.952 4.350 0.003 0.000 0.282 74 T C -0.279 174.245 174.700 -0.293 0.000 0.993 74 T CA -0.132 61.814 62.100 -0.256 0.000 0.967 74 T CB 1.010 69.776 68.868 -0.169 0.000 0.960 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 3.074 123.438 120.570 -0.343 0.000 2.359 75 I HA 0.175 4.347 4.170 0.003 0.000 0.284 75 I C 1.657 177.587 176.117 -0.311 0.000 1.018 75 I CA -0.581 60.439 61.300 -0.465 0.000 1.173 75 I CB 1.643 39.289 38.000 -0.589 0.000 1.326 75 I HN 0.779 nan 8.210 nan 0.000 0.462 76 S N 3.120 118.663 115.700 -0.263 0.000 2.370 76 S HA -0.136 4.335 4.470 0.003 0.000 0.226 76 S C 0.998 175.503 174.600 -0.159 0.000 1.033 76 S CA 0.875 58.969 58.200 -0.176 0.000 1.011 76 S CB -0.025 63.091 63.200 -0.140 0.000 0.852 76 S HN 0.585 nan 8.310 nan 0.000 0.457 77 S N 0.431 116.019 115.700 -0.186 0.000 2.571 77 S HA 0.479 4.950 4.470 0.003 0.000 0.238 77 S C -0.895 173.605 174.600 -0.167 0.000 1.153 77 S CA -0.842 57.273 58.200 -0.143 0.000 1.141 77 S CB 0.472 63.610 63.200 -0.104 0.000 1.133 77 S HN 0.455 nan 8.310 nan 0.000 0.464 78 L N 4.995 126.124 121.223 -0.157 0.000 2.559 78 L HA 0.312 4.654 4.340 0.003 0.000 0.274 78 L C 0.084 176.908 176.870 -0.077 0.000 1.205 78 L CA 1.158 55.914 54.840 -0.140 0.000 0.907 78 L CB 0.421 42.422 42.059 -0.098 0.000 1.153 78 L HN 0.606 nan 8.230 nan 0.000 0.490 79 Q N 3.428 123.195 119.800 -0.054 0.000 2.240 79 Q HA 0.444 4.786 4.340 0.003 0.000 0.260 79 Q C 0.914 176.932 176.000 0.031 0.000 1.018 79 Q CA 0.094 55.893 55.803 -0.006 0.000 0.898 79 Q CB 1.464 30.206 28.738 0.008 0.000 1.301 79 Q HN 0.781 nan 8.270 nan 0.000 0.469 80 A N 1.097 123.937 122.820 0.032 0.000 1.917 80 A HA -0.257 4.065 4.320 0.003 0.000 0.219 80 A C 1.539 179.162 177.584 0.065 0.000 1.182 80 A CA 2.267 54.329 52.037 0.042 0.000 0.633 80 A CB -0.550 18.469 19.000 0.032 0.000 0.819 80 A HN 0.820 nan 8.150 nan 0.000 0.448 81 E N -0.604 119.642 120.200 0.077 0.000 2.478 81 E HA -0.134 4.218 4.350 0.003 0.000 0.198 81 E C 0.180 176.872 176.600 0.153 0.000 1.046 81 E CA 0.979 57.437 56.400 0.097 0.000 0.870 81 E CB -0.221 29.535 29.700 0.094 0.000 0.818 81 E HN 0.526 nan 8.360 nan 0.000 0.527 82 D N 1.077 121.591 120.400 0.190 0.000 2.349 82 D HA 0.026 4.668 4.640 0.003 0.000 0.215 82 D C 0.184 176.669 176.300 0.307 0.000 1.016 82 D CA 0.108 54.306 54.000 0.330 0.000 0.870 82 D CB 0.449 41.425 40.800 0.295 0.000 0.917 82 D HN 0.033 nan 8.370 nan 0.000 0.524 83 V N 1.452 121.470 119.914 0.174 0.000 2.458 83 V HA 0.403 4.525 4.120 0.003 0.000 0.287 83 V C 0.609 176.758 176.094 0.090 0.000 1.009 83 V CA 0.264 62.647 62.300 0.139 0.000 1.091 83 V CB 0.027 31.899 31.823 0.082 0.000 0.960 83 V HN 0.288 nan 8.190 nan 0.000 0.476 84 A N 4.777 127.641 122.820 0.074 0.000 2.410 84 A HA 0.697 5.019 4.320 0.003 0.000 0.300 84 A C -1.287 176.217 177.584 -0.134 0.000 1.077 84 A CA -0.536 51.447 52.037 -0.091 0.000 0.610 84 A CB 0.929 19.773 19.000 -0.260 0.000 1.371 84 A HN 0.482 nan 8.150 nan 0.000 0.510 85 V N 0.848 120.633 119.914 -0.214 0.000 2.394 85 V HA 0.512 4.633 4.120 0.003 0.000 0.282 85 V C -1.187 174.665 176.094 -0.404 0.000 1.031 85 V CA -0.152 62.015 62.300 -0.221 0.000 0.881 85 V CB 0.723 32.419 31.823 -0.211 0.000 0.982 85 V HN 0.643 nan 8.190 nan 0.000 0.451 86 Y N 4.044 124.267 120.300 -0.128 0.000 2.341 86 Y HA 0.635 5.187 4.550 0.003 0.000 0.337 86 Y C -0.427 175.458 175.900 -0.026 0.000 1.014 86 Y CA -0.505 57.628 58.100 0.055 0.000 1.111 86 Y CB 1.441 40.010 38.460 0.182 0.000 1.194 86 Y HN 0.528 nan 8.280 nan 0.000 0.462 87 Y N 1.633 122.199 120.300 0.443 0.000 2.446 87 Y HA 0.531 5.083 4.550 0.002 0.000 0.345 87 Y C 0.042 175.950 175.900 0.014 0.000 0.984 87 Y CA -1.465 56.788 58.100 0.254 0.000 1.058 87 Y CB 1.353 39.985 38.460 0.286 0.000 1.220 87 Y HN 0.727 nan 8.280 nan 0.000 0.455 88 c N 0.805 119.270 118.600 -0.225 0.000 2.365 88 c HA 1.022 5.594 4.570 0.003 0.000 0.349 88 c C -0.005 173.732 174.090 -0.589 0.000 1.191 88 c CA -0.720 55.098 56.329 -0.852 0.000 2.114 88 c CB 0.305 42.035 42.510 -1.300 0.000 2.367 88 c HN 1.032 nan 8.230 nan 0.000 0.530 89 A N 2.306 124.751 122.820 -0.625 0.000 2.574 89 A HA 0.769 5.091 4.320 0.003 0.000 0.297 89 A C -1.100 176.290 177.584 -0.323 0.000 1.062 89 A CA -0.474 51.218 52.037 -0.576 0.000 0.686 89 A CB 1.467 19.773 19.000 -1.156 0.000 1.285 89 A HN 1.165 nan 8.150 nan 0.000 0.403 90 Q N -0.001 119.691 119.800 -0.180 0.000 2.282 90 Q HA 0.649 4.990 4.340 0.003 0.000 0.260 90 Q C -1.061 174.914 176.000 -0.043 0.000 0.964 90 Q CA -0.387 55.334 55.803 -0.136 0.000 0.880 90 Q CB 0.938 29.625 28.738 -0.085 0.000 1.286 90 Q HN 1.079 nan 8.270 nan 0.000 0.445 91 Y N 0.648 120.805 120.300 -0.239 0.000 2.672 91 Y HA 0.365 4.917 4.550 0.004 0.000 0.272 91 Y C -0.187 175.617 175.900 -0.160 0.000 1.055 91 Y CA -1.184 56.455 58.100 -0.768 0.000 1.151 91 Y CB -0.331 37.464 38.460 -1.108 0.000 1.190 91 Y HN 0.745 nan 8.280 nan 0.000 0.574 92 Y N 1.996 122.191 120.300 -0.174 0.000 2.231 92 Y HA 0.235 4.787 4.550 0.003 0.000 0.294 92 Y C 0.437 176.306 175.900 -0.051 0.000 1.120 92 Y CA 0.747 58.712 58.100 -0.225 0.000 1.141 92 Y CB 0.343 38.709 38.460 -0.157 0.000 1.022 92 Y HN 0.229 nan 8.280 nan 0.000 0.523 93 S N -0.423 115.400 115.700 0.204 0.000 2.546 93 S HA 0.408 4.880 4.470 0.003 0.000 0.272 93 S C -0.471 174.252 174.600 0.205 0.000 1.140 93 S CA -0.451 57.822 58.200 0.121 0.000 0.920 93 S CB 1.103 64.337 63.200 0.055 0.000 1.083 93 S HN 0.376 nan 8.310 nan 0.000 0.476 94 T N 0.369 114.931 114.554 0.013 0.000 2.918 94 T HA 0.543 4.895 4.350 0.003 0.000 0.302 94 T C -2.578 172.092 174.700 -0.050 0.000 1.045 94 T CA -0.942 61.060 62.100 -0.163 0.000 1.114 94 T CB -0.625 68.064 68.868 -0.298 0.000 0.965 94 T HN 0.508 nan 8.240 nan 0.000 0.540 95 P HA 0.255 nan 4.420 nan 0.000 0.281 95 P C -0.693 176.646 177.300 0.065 0.000 1.252 95 P CA -0.626 62.426 63.100 -0.080 0.000 0.778 95 P CB 0.096 31.771 31.700 -0.042 0.000 0.895 96 Y N 0.824 121.163 120.300 0.065 0.000 2.610 96 Y HA 0.244 4.796 4.550 0.003 0.000 0.332 96 Y C 1.351 177.328 175.900 0.127 0.000 1.201 96 Y CA -0.296 57.870 58.100 0.110 0.000 1.465 96 Y CB -0.148 38.400 38.460 0.147 0.000 1.283 96 Y HN 0.321 nan 8.280 nan 0.000 0.563 97 S N 2.159 118.041 115.700 0.303 0.000 2.568 97 S HA 0.827 5.299 4.470 0.003 0.000 0.293 97 S C -1.236 173.533 174.600 0.282 0.000 1.089 97 S CA -0.918 57.437 58.200 0.258 0.000 0.945 97 S CB 1.706 64.994 63.200 0.147 0.000 1.077 97 S HN 0.247 nan 8.310 nan 0.000 0.485 98 F N 0.683 120.604 119.950 -0.048 0.000 2.507 98 F HA 0.757 5.286 4.527 0.002 0.000 0.327 98 F C 1.136 176.940 175.800 0.006 0.000 1.068 98 F CA -0.399 57.565 58.000 -0.060 0.000 0.965 98 F CB 1.684 40.578 39.000 -0.176 0.000 1.192 98 F HN 0.972 nan 8.300 nan 0.000 0.476 99 G N 0.249 109.169 108.800 0.200 0.000 2.563 99 G HA2 0.246 4.207 3.960 0.003 0.000 0.283 99 G HA3 0.246 4.207 3.960 0.003 0.000 0.283 99 G C -0.026 175.071 174.900 0.329 0.000 1.309 99 G CA -0.435 44.779 45.100 0.188 0.000 1.022 99 G HN 0.647 nan 8.290 nan 0.000 0.501 100 Q N -0.234 119.726 119.800 0.266 0.000 2.280 100 Q HA 0.296 4.637 4.340 0.003 0.000 0.202 100 Q C 1.072 177.273 176.000 0.334 0.000 0.903 100 Q CA 0.331 56.320 55.803 0.311 0.000 0.948 100 Q CB 0.385 29.231 28.738 0.179 0.000 1.058 100 Q HN 0.983 nan 8.270 nan 0.000 0.493 101 G N 0.935 109.884 108.800 0.248 0.000 2.787 101 G HA2 -0.207 3.755 3.960 0.003 0.000 0.685 101 G HA3 -0.207 3.755 3.960 0.003 0.000 0.685 101 G C -0.526 174.338 174.900 -0.061 0.000 1.437 101 G CA -0.582 44.400 45.100 -0.196 0.000 0.872 101 G HN 0.128 nan 8.290 nan 0.000 0.566 102 T N 1.251 115.769 114.554 -0.060 0.000 2.890 102 T HA 0.501 4.853 4.350 0.003 0.000 0.295 102 T C 0.158 174.888 174.700 0.051 0.000 0.993 102 T CA -0.562 61.568 62.100 0.049 0.000 0.979 102 T CB 1.553 70.498 68.868 0.129 0.000 0.967 102 T HN 0.721 nan 8.240 nan 0.000 0.441 103 K N 4.338 124.761 120.400 0.038 0.000 2.276 103 K HA 0.456 4.778 4.320 0.003 0.000 0.285 103 K C -0.756 175.898 176.600 0.090 0.000 1.062 103 K CA -0.558 55.758 56.287 0.050 0.000 0.918 103 K CB 0.446 32.963 32.500 0.029 0.000 1.055 103 K HN 0.529 nan 8.250 nan 0.000 0.477 104 L N 4.831 126.140 121.223 0.144 0.000 2.272 104 L HA 0.342 4.683 4.340 0.003 0.000 0.289 104 L C -0.148 176.781 176.870 0.097 0.000 1.032 104 L CA -0.388 54.532 54.840 0.133 0.000 0.810 104 L CB 1.356 43.541 42.059 0.211 0.000 1.205 104 L HN 0.728 nan 8.230 nan 0.000 0.422 105 E N 3.563 123.800 120.200 0.061 0.000 2.320 105 E HA 0.563 4.915 4.350 0.003 0.000 0.264 105 E C -0.984 175.636 176.600 0.034 0.000 0.923 105 E CA -0.892 55.536 56.400 0.046 0.000 0.796 105 E CB 3.034 32.755 29.700 0.036 0.000 1.262 105 E HN 0.428 nan 8.360 nan 0.000 0.428 106 I N 2.091 122.678 120.570 0.028 0.000 2.359 106 I HA 0.193 4.365 4.170 0.003 0.000 0.284 106 I C 0.131 176.256 176.117 0.014 0.000 1.018 106 I CA -0.559 60.752 61.300 0.019 0.000 1.173 106 I CB 0.855 38.866 38.000 0.018 0.000 1.326 106 I HN 0.578 nan 8.210 nan 0.000 0.462 107 K N 6.117 126.523 120.400 0.010 0.000 2.365 107 K HA -0.122 4.200 4.320 0.003 0.000 0.242 107 K C 0.291 176.896 176.600 0.009 0.000 1.078 107 K CA 1.107 57.399 56.287 0.008 0.000 1.143 107 K CB -0.338 32.164 32.500 0.004 0.000 0.735 107 K HN 0.754 nan 8.250 nan 0.000 0.494 108 R N 0.000 120.506 120.500 0.010 0.000 2.786 108 R HA 0.000 4.342 4.340 0.003 0.000 0.208 108 R CA 0.000 56.106 56.100 0.010 0.000 0.921 108 R CB 0.000 30.306 30.300 0.010 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535