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 2xul_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTXXXXGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISAW 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.865 122.273 120.400 0.013 0.000 2.469 2 K HA 0.576 4.896 4.320 0.001 0.000 0.254 2 K C -1.435 175.176 176.600 0.017 0.000 0.939 2 K CA -0.775 55.521 56.287 0.016 0.000 0.812 2 K CB 3.021 35.531 32.500 0.016 0.000 1.301 2 K HN 0.642 nan 8.250 nan 0.000 0.433 3 K N 2.155 122.568 120.400 0.021 0.000 2.183 3 K HA 0.451 4.772 4.320 0.001 0.000 0.274 3 K C -0.749 175.872 176.600 0.035 0.000 1.009 3 K CA -0.470 55.832 56.287 0.025 0.000 0.888 3 K CB 0.605 33.120 32.500 0.025 0.000 1.078 3 K HN 0.452 nan 8.250 nan 0.000 0.459 4 I N 3.869 124.456 120.570 0.028 0.000 2.362 4 I HA 0.191 4.362 4.170 0.001 0.000 0.289 4 I C -0.476 175.665 176.117 0.040 0.000 0.994 4 I CA -0.234 61.084 61.300 0.029 0.000 1.158 4 I CB 1.745 39.748 38.000 0.005 0.000 1.315 4 I HN 0.570 nan 8.210 nan 0.000 0.451 5 E N 5.536 125.784 120.200 0.079 0.000 2.151 5 E HA 0.739 5.089 4.350 0.001 0.000 0.275 5 E C -0.847 175.783 176.600 0.049 0.000 0.936 5 E CA -0.834 55.628 56.400 0.103 0.000 0.777 5 E CB 1.994 31.820 29.700 0.211 0.000 1.108 5 E HN 0.623 nan 8.360 nan 0.000 0.401 6 A N 4.243 127.066 122.820 0.005 0.000 2.335 6 A HA 0.471 4.791 4.320 0.001 0.000 0.304 6 A C -0.794 176.773 177.584 -0.028 0.000 1.118 6 A CA -0.732 51.267 52.037 -0.064 0.000 0.757 6 A CB 0.630 19.587 19.000 -0.071 0.000 1.188 6 A HN 0.454 nan 8.150 nan 0.000 0.460 7 I N 4.585 125.130 120.570 -0.041 0.000 2.304 7 I HA 0.412 4.583 4.170 0.001 0.000 0.291 7 I C 0.244 176.338 176.117 -0.038 0.000 1.018 7 I CA -0.159 61.139 61.300 -0.003 0.000 1.260 7 I CB 0.008 38.036 38.000 0.048 0.000 1.390 7 I HN 0.698 nan 8.210 nan 0.000 0.475 8 I N 3.565 124.112 120.570 -0.038 0.000 3.239 8 I HA 0.641 4.811 4.170 0.001 0.000 0.314 8 I C -0.135 175.948 176.117 -0.058 0.000 1.126 8 I CA -1.393 59.867 61.300 -0.068 0.000 0.973 8 I CB 1.850 39.789 38.000 -0.102 0.000 1.252 8 I HN 0.318 nan 8.210 nan 0.000 0.463 9 R N 1.908 122.349 120.500 -0.100 0.000 2.491 9 R HA 0.245 4.586 4.340 0.001 0.000 0.283 9 R C -1.865 174.371 176.300 -0.108 0.000 1.072 9 R CA -1.128 54.929 56.100 -0.072 0.000 1.048 9 R CB 0.322 30.549 30.300 -0.121 0.000 0.983 9 R HN 0.458 nan 8.270 nan 0.000 0.450 10 P HA -0.190 nan 4.420 nan 0.000 0.216 10 P C 0.851 178.172 177.300 0.036 0.000 1.150 10 P CA 1.295 64.417 63.100 0.035 0.000 0.837 10 P CB 0.008 31.761 31.700 0.089 0.000 0.786 11 F N -0.726 119.228 119.950 0.006 0.000 2.451 11 F HA 0.059 4.586 4.527 0.001 0.000 0.299 11 F C 1.328 177.128 175.800 0.001 0.000 1.101 11 F CA 0.785 58.787 58.000 0.004 0.000 1.436 11 F CB -1.013 37.990 39.000 0.004 0.000 1.074 11 F HN -0.287 nan 8.300 nan 0.000 0.553 12 K N 1.232 121.189 120.400 -0.739 0.000 2.555 12 K HA 0.001 4.321 4.320 0.001 0.000 0.193 12 K C 1.852 178.328 176.600 -0.208 0.000 1.032 12 K CA 0.300 56.284 56.287 -0.505 0.000 1.004 12 K CB -0.478 31.689 32.500 -0.554 0.000 0.804 12 K HN 0.390 nan 8.250 nan 0.000 0.496 13 L N 1.849 122.996 121.223 -0.126 0.000 2.012 13 L HA -0.198 4.143 4.340 0.001 0.000 0.210 13 L C 1.461 178.300 176.870 -0.051 0.000 1.073 13 L CA 2.022 56.821 54.840 -0.069 0.000 0.748 13 L CB -0.472 41.568 42.059 -0.032 0.000 0.891 13 L HN 0.069 nan 8.230 nan 0.000 0.431 14 D N -0.424 119.957 120.400 -0.031 0.000 2.097 14 D HA -0.183 4.458 4.640 0.001 0.000 0.195 14 D C 2.131 178.416 176.300 -0.024 0.000 0.989 14 D CA 1.400 55.391 54.000 -0.015 0.000 0.827 14 D CB -0.023 40.782 40.800 0.008 0.000 0.966 14 D HN 0.517 nan 8.370 nan 0.000 0.456 15 E N 0.160 120.338 120.200 -0.035 0.000 2.058 15 E HA -0.141 4.210 4.350 0.001 0.000 0.194 15 E C 2.282 178.855 176.600 -0.045 0.000 0.997 15 E CA 0.915 57.293 56.400 -0.037 0.000 0.801 15 E CB 0.144 29.814 29.700 -0.049 0.000 0.746 15 E HN 0.105 nan 8.360 nan 0.000 0.450 16 V N 1.620 121.496 119.914 -0.063 0.000 2.295 16 V HA -0.289 3.832 4.120 0.001 0.000 0.246 16 V C 2.427 178.497 176.094 -0.040 0.000 1.049 16 V CA 2.055 64.321 62.300 -0.056 0.000 1.024 16 V CB -0.657 31.127 31.823 -0.066 0.000 0.648 16 V HN 0.241 nan 8.190 nan 0.000 0.447 17 K N 0.463 120.842 120.400 -0.035 0.000 2.020 17 K HA -0.214 4.106 4.320 0.001 0.000 0.212 17 K C 2.166 178.752 176.600 -0.023 0.000 1.050 17 K CA 2.228 58.499 56.287 -0.027 0.000 0.929 17 K CB -0.356 32.130 32.500 -0.023 0.000 0.714 17 K HN 0.442 nan 8.250 nan 0.000 0.443 18 I N 1.206 121.763 120.570 -0.021 0.000 2.163 18 I HA -0.291 3.880 4.170 0.001 0.000 0.243 18 I C 2.616 178.722 176.117 -0.018 0.000 1.085 18 I CA 1.415 62.705 61.300 -0.017 0.000 1.347 18 I CB -0.435 37.558 38.000 -0.013 0.000 1.044 18 I HN 0.324 nan 8.210 nan 0.000 0.408 19 A N 0.624 123.431 122.820 -0.021 0.000 1.902 19 A HA -0.154 4.166 4.320 0.001 0.000 0.217 19 A C 2.315 179.887 177.584 -0.020 0.000 1.181 19 A CA 1.474 53.499 52.037 -0.020 0.000 0.623 19 A CB -0.775 18.210 19.000 -0.025 0.000 0.818 19 A HN 0.381 nan 8.150 nan 0.000 0.443 20 L N -0.957 120.252 121.223 -0.023 0.000 2.044 20 L HA -0.112 4.229 4.340 0.001 0.000 0.205 20 L C 2.553 179.412 176.870 -0.019 0.000 1.075 20 L CA 0.898 55.725 54.840 -0.021 0.000 0.747 20 L CB -0.425 41.620 42.059 -0.024 0.000 0.903 20 L HN 0.236 nan 8.230 nan 0.000 0.435 21 V N 0.185 120.087 119.914 -0.021 0.000 2.343 21 V HA -0.276 3.845 4.120 0.001 0.000 0.247 21 V C 2.071 178.153 176.094 -0.020 0.000 1.051 21 V CA 1.666 63.953 62.300 -0.023 0.000 1.036 21 V CB -0.616 31.193 31.823 -0.024 0.000 0.654 21 V HN 0.501 nan 8.190 nan 0.000 0.451 22 N N 0.134 118.824 118.700 -0.017 0.000 2.520 22 N HA -0.032 4.709 4.740 0.001 0.000 0.185 22 N C 1.397 176.901 175.510 -0.010 0.000 1.068 22 N CA 1.221 54.263 53.050 -0.013 0.000 0.911 22 N CB 0.056 38.536 38.487 -0.011 0.000 0.961 22 N HN 0.513 nan 8.380 nan 0.000 0.446 23 A N -0.421 122.393 122.820 -0.011 0.000 2.387 23 A HA 0.466 4.787 4.320 0.001 0.000 0.234 23 A C 1.366 178.948 177.584 -0.004 0.000 1.253 23 A CA 0.461 52.494 52.037 -0.007 0.000 0.894 23 A CB -0.002 18.993 19.000 -0.008 0.000 0.963 23 A HN 0.222 nan 8.150 nan 0.000 0.508 24 G N -0.413 108.382 108.800 -0.008 0.000 2.141 24 G HA2 -0.176 3.785 3.960 0.001 0.000 0.242 24 G HA3 -0.176 3.785 3.960 0.001 0.000 0.242 24 G C -0.068 174.826 174.900 -0.010 0.000 0.982 24 G CA 0.181 45.277 45.100 -0.007 0.000 0.662 24 G HN 0.396 nan 8.290 nan 0.000 0.527 25 I N 1.926 122.489 120.570 -0.013 0.000 2.282 25 I HA 0.419 4.589 4.170 0.001 0.000 0.290 25 I C 0.686 176.791 176.117 -0.020 0.000 1.090 25 I CA -1.025 60.268 61.300 -0.013 0.000 1.231 25 I CB 0.727 38.720 38.000 -0.012 0.000 1.434 25 I HN 0.360 nan 8.210 nan 0.000 0.487 26 V N 3.040 122.940 119.914 -0.025 0.000 2.284 26 V HA 1.028 5.148 4.120 0.001 0.000 0.274 26 V C 0.096 176.172 176.094 -0.030 0.000 1.023 26 V CA -0.398 61.882 62.300 -0.033 0.000 0.808 26 V CB 0.928 32.721 31.823 -0.050 0.000 1.035 26 V HN 0.950 nan 8.190 nan 0.000 0.445 27 G N 5.587 114.373 108.800 -0.024 0.000 2.026 27 G HA2 0.525 4.486 3.960 0.001 0.000 0.208 27 G HA3 0.525 4.486 3.960 0.001 0.000 0.208 27 G C -1.369 173.522 174.900 -0.014 0.000 1.640 27 G CA -0.271 44.818 45.100 -0.019 0.000 0.946 27 G HN 1.796 nan 8.290 nan 0.000 0.709 28 M N 0.080 119.672 119.600 -0.014 0.000 2.490 28 M HA 0.797 5.277 4.480 0.001 0.000 0.286 28 M C -1.422 174.873 176.300 -0.009 0.000 1.185 28 M CA -0.827 54.466 55.300 -0.011 0.000 0.912 28 M CB 2.110 34.702 32.600 -0.013 0.000 1.744 28 M HN 0.270 nan 8.290 nan 0.000 0.494 29 T N 2.067 116.617 114.554 -0.006 0.000 2.812 29 T HA 0.703 5.053 4.350 0.001 0.000 0.282 29 T C -0.880 173.818 174.700 -0.003 0.000 0.990 29 T CA -0.548 61.550 62.100 -0.004 0.000 0.960 29 T CB 1.874 70.741 68.868 -0.002 0.000 0.948 29 T HN 0.528 nan 8.240 nan 0.000 0.438 30 V N 3.315 123.226 119.914 -0.004 0.000 2.604 30 V HA 0.839 4.960 4.120 0.001 0.000 0.305 30 V C -0.203 175.890 176.094 -0.001 0.000 1.043 30 V CA -0.771 61.527 62.300 -0.003 0.000 0.888 30 V CB 1.978 33.798 31.823 -0.006 0.000 0.995 30 V HN 1.088 nan 8.190 nan 0.000 0.429 31 S N 2.283 117.984 115.700 0.001 0.000 2.588 31 S HA 0.676 5.146 4.470 0.001 0.000 0.275 31 S C -1.118 173.484 174.600 0.004 0.000 1.130 31 S CA -1.106 57.094 58.200 0.001 0.000 0.855 31 S CB 2.073 65.272 63.200 -0.001 0.000 1.116 31 S HN 0.650 nan 8.310 nan 0.000 0.472 32 E N 0.645 120.848 120.200 0.003 0.000 2.227 32 E HA 0.600 4.950 4.350 0.001 0.000 0.282 32 E C -0.237 176.365 176.600 0.003 0.000 1.015 32 E CA -0.789 55.615 56.400 0.008 0.000 0.823 32 E CB 1.608 31.313 29.700 0.008 0.000 1.081 32 E HN 0.624 nan 8.360 nan 0.000 0.396 33 V N 0.172 120.093 119.914 0.011 0.000 3.182 33 V HA 0.671 4.792 4.120 0.001 0.000 0.308 33 V C -0.738 175.370 176.094 0.024 0.000 1.240 33 V CA -1.175 61.128 62.300 0.005 0.000 1.063 33 V CB 2.180 34.010 31.823 0.011 0.000 1.076 33 V HN 0.579 nan 8.190 nan 0.000 0.446 34 R N -0.434 120.079 120.500 0.021 0.000 2.795 34 R HA 0.877 5.217 4.340 0.001 0.000 0.275 34 R C -0.374 176.038 176.300 0.187 0.000 0.981 34 R CA -0.208 55.950 56.100 0.096 0.000 0.917 34 R CB 2.355 32.683 30.300 0.046 0.000 1.202 34 R HN 1.368 nan 8.270 nan 0.000 0.469 35 G N 0.995 109.988 108.800 0.321 0.000 2.608 35 G HA2 0.603 4.563 3.960 0.001 0.000 0.291 35 G HA3 0.603 4.563 3.960 0.001 0.000 0.291 35 G C -1.774 173.306 174.900 0.299 0.000 1.425 35 G CA -0.704 44.569 45.100 0.288 0.000 0.787 35 G HN 0.439 nan 8.290 nan 0.000 0.484 36 F N -1.168 118.850 119.950 0.113 0.000 2.613 36 F HA 0.912 5.439 4.527 -0.001 0.000 0.310 36 F C 0.328 176.146 175.800 0.029 0.000 1.085 36 F CA -0.601 57.402 58.000 0.004 0.000 0.945 36 F CB 1.376 40.291 39.000 -0.142 0.000 1.298 36 F HN 0.898 nan 8.300 nan 0.000 0.455 37 G N 1.326 110.236 108.800 0.183 0.000 3.194 37 G HA2 0.334 4.295 3.960 0.001 0.000 0.160 37 G HA3 0.334 4.295 3.960 0.001 0.000 0.160 37 G C 0.248 175.276 174.900 0.214 0.000 1.267 37 G CA -0.979 44.190 45.100 0.114 0.000 0.962 37 G HN 0.676 nan 8.290 nan 0.000 0.612 38 R N -0.384 120.193 120.500 0.129 0.000 2.148 38 R HA -0.034 4.307 4.340 0.001 0.000 0.227 38 R C 2.166 178.525 176.300 0.098 0.000 1.103 38 R CA 1.087 57.254 56.100 0.112 0.000 0.983 38 R CB -0.035 30.306 30.300 0.068 0.000 0.874 38 R HN 0.326 nan 8.270 nan 0.000 0.451 39 Q N 0.191 120.044 119.800 0.089 0.000 2.320 39 Q HA 0.111 4.451 4.340 0.001 0.000 0.201 39 Q C -0.368 175.641 176.000 0.015 0.000 0.910 39 Q CA 0.160 55.989 55.803 0.043 0.000 0.946 39 Q CB 0.459 29.214 28.738 0.028 0.000 1.062 39 Q HN 0.057 nan 8.270 nan 0.000 0.503 40 K N -0.760 119.676 120.400 0.061 0.000 3.167 40 K HA -0.216 4.104 4.320 0.001 0.000 0.272 40 K C 0.565 177.026 176.600 -0.232 0.000 1.137 40 K CA 0.232 56.403 56.287 -0.193 0.000 0.800 40 K CB -2.018 30.314 32.500 -0.280 0.000 1.253 40 K HN 0.522 nan 8.250 nan 0.000 0.497 41 G N -0.354 108.437 108.800 -0.016 0.000 2.155 41 G HA2 -0.370 3.590 3.960 0.001 0.000 0.257 41 G HA3 -0.370 3.590 3.960 0.001 0.000 0.257 41 G C 0.248 175.127 174.900 -0.036 0.000 0.983 41 G CA 1.105 46.198 45.100 -0.013 0.000 0.676 41 G HN 0.470 nan 8.290 nan 0.000 0.528 42 Q N -0.582 119.192 119.800 -0.043 0.000 2.846 42 Q HA 0.756 5.097 4.340 0.001 0.000 0.185 42 Q C 1.104 177.089 176.000 -0.025 0.000 1.105 42 Q CA 0.261 56.034 55.803 -0.050 0.000 0.724 42 Q CB 0.522 29.214 28.738 -0.076 0.000 4.033 42 Q HN 0.611 nan 8.270 nan 0.000 0.373 49 S N 0.269 115.891 115.700 -0.130 0.000 2.677 49 S HA 0.905 5.375 4.470 0.001 0.000 0.304 49 S C -1.074 173.220 174.600 -0.509 0.000 1.108 49 S CA -0.380 57.675 58.200 -0.240 0.000 0.944 49 S CB 1.791 64.902 63.200 -0.148 0.000 1.127 49 S HN 0.964 nan 8.310 nan 0.000 0.511 50 E N 1.262 121.028 120.200 -0.723 0.000 2.335 50 E HA 0.282 4.633 4.350 0.001 0.000 0.280 50 E C -1.441 174.735 176.600 -0.708 0.000 0.918 50 E CA -0.639 55.329 56.400 -0.720 0.000 0.765 50 E CB 0.792 30.300 29.700 -0.320 0.000 1.218 50 E HN 0.767 nan 8.360 nan 0.000 0.425 51 Y N 0.435 120.703 120.300 -0.054 0.000 2.426 51 Y HA 0.128 4.678 4.550 0.000 0.000 0.249 51 Y C 1.306 177.154 175.900 -0.086 0.000 1.103 51 Y CA -0.132 57.930 58.100 -0.063 0.000 1.256 51 Y CB 1.645 40.077 38.460 -0.047 0.000 1.208 51 Y HN 0.515 nan 8.280 nan 0.000 0.519 52 T N 1.117 115.677 114.554 0.010 0.000 2.882 52 T HA 0.353 4.704 4.350 0.001 0.000 0.287 52 T C -0.427 174.175 174.700 -0.163 0.000 0.992 52 T CA -0.596 61.472 62.100 -0.054 0.000 1.076 52 T CB 1.137 69.985 68.868 -0.035 0.000 0.961 52 T HN 0.032 nan 8.240 nan 0.000 0.490 53 V N 5.395 125.152 119.914 -0.261 0.000 2.455 53 V HA 0.497 4.618 4.120 0.001 0.000 0.273 53 V C -0.291 175.495 176.094 -0.513 0.000 1.045 53 V CA -0.210 61.785 62.300 -0.508 0.000 0.976 53 V CB 0.395 31.739 31.823 -0.798 0.000 0.993 53 V HN 0.918 nan 8.190 nan 0.000 0.475 54 E N 5.530 125.469 120.200 -0.435 0.000 2.207 54 E HA 0.431 4.782 4.350 0.001 0.000 0.270 54 E C -1.175 175.285 176.600 -0.233 0.000 0.927 54 E CA -0.437 55.816 56.400 -0.245 0.000 0.799 54 E CB 2.171 31.826 29.700 -0.075 0.000 1.172 54 E HN 0.694 nan 8.360 nan 0.000 0.404 55 F N 1.373 121.402 119.950 0.131 0.000 2.404 55 F HA 0.306 4.833 4.527 -0.001 0.000 0.345 55 F C 0.481 176.353 175.800 0.121 0.000 1.110 55 F CA -0.452 57.665 58.000 0.196 0.000 1.130 55 F CB 0.576 39.675 39.000 0.165 0.000 1.129 55 F HN 0.087 nan 8.300 nan 0.000 0.500 56 L N 3.048 124.446 121.223 0.291 0.000 2.334 56 L HA 0.424 4.765 4.340 0.001 0.000 0.272 56 L C -0.178 176.790 176.870 0.163 0.000 1.020 56 L CA -1.300 53.651 54.840 0.184 0.000 0.812 56 L CB 1.133 43.276 42.059 0.139 0.000 1.264 56 L HN 0.405 nan 8.230 nan 0.000 0.439 57 Q N 2.753 122.625 119.800 0.120 0.000 2.313 57 Q HA 0.316 4.656 4.340 0.001 0.000 0.266 57 Q C -0.805 175.247 176.000 0.086 0.000 0.989 57 Q CA 0.117 55.976 55.803 0.094 0.000 0.890 57 Q CB 1.389 30.174 28.738 0.077 0.000 1.200 57 Q HN 0.351 nan 8.270 nan 0.000 0.396 58 K N 1.955 122.397 120.400 0.070 0.000 2.495 58 K HA 0.568 4.889 4.320 0.001 0.000 0.268 58 K C -0.591 176.030 176.600 0.034 0.000 1.008 58 K CA -0.832 55.487 56.287 0.053 0.000 0.882 58 K CB 1.680 34.214 32.500 0.057 0.000 1.443 58 K HN 0.429 nan 8.250 nan 0.000 0.447 59 L N 1.312 122.544 121.223 0.016 0.000 2.329 59 L HA 0.452 4.792 4.340 0.001 0.000 0.279 59 L C -0.067 176.807 176.870 0.006 0.000 1.014 59 L CA -0.851 53.993 54.840 0.007 0.000 0.814 59 L CB 1.795 43.850 42.059 -0.007 0.000 1.257 59 L HN 0.419 nan 8.230 nan 0.000 0.424 60 K N 3.317 123.724 120.400 0.012 0.000 2.263 60 K HA 0.478 4.798 4.320 0.001 0.000 0.272 60 K C -1.293 175.312 176.600 0.010 0.000 1.033 60 K CA -0.680 55.618 56.287 0.020 0.000 0.884 60 K CB 0.785 33.302 32.500 0.028 0.000 1.107 60 K HN 0.300 nan 8.250 nan 0.000 0.460 61 L N 3.860 125.086 121.223 0.004 0.000 2.307 61 L HA 0.370 4.711 4.340 0.001 0.000 0.282 61 L C -0.297 176.579 176.870 0.010 0.000 1.051 61 L CA 0.058 54.897 54.840 -0.001 0.000 0.804 61 L CB 1.445 43.494 42.059 -0.016 0.000 1.197 61 L HN 0.636 nan 8.230 nan 0.000 0.431 62 E N 4.212 124.417 120.200 0.008 0.000 2.218 62 E HA 0.612 4.962 4.350 0.001 0.000 0.263 62 E C -1.212 175.391 176.600 0.006 0.000 0.879 62 E CA -0.332 56.076 56.400 0.013 0.000 0.762 62 E CB 2.234 31.942 29.700 0.014 0.000 1.166 62 E HN 0.381 nan 8.360 nan 0.000 0.415 63 I N 2.840 123.414 120.570 0.006 0.000 2.468 63 I HA 0.259 4.429 4.170 0.001 0.000 0.285 63 I C -0.839 175.281 176.117 0.006 0.000 1.039 63 I CA -0.876 60.425 61.300 0.001 0.000 1.074 63 I CB 1.914 39.912 38.000 -0.004 0.000 1.228 63 I HN 0.203 nan 8.210 nan 0.000 0.436 64 V N 7.054 126.971 119.914 0.005 0.000 2.427 64 V HA 0.700 4.820 4.120 0.001 0.000 0.286 64 V C -0.032 176.066 176.094 0.007 0.000 1.034 64 V CA -0.510 61.794 62.300 0.008 0.000 0.893 64 V CB 1.782 33.609 31.823 0.008 0.000 0.982 64 V HN 0.548 nan 8.190 nan 0.000 0.452 65 V N 1.543 121.462 119.914 0.009 0.000 3.206 65 V HA 0.727 4.847 4.120 0.001 0.000 0.305 65 V C -0.653 175.449 176.094 0.013 0.000 1.257 65 V CA -1.124 61.183 62.300 0.011 0.000 1.057 65 V CB 1.969 33.797 31.823 0.008 0.000 1.075 65 V HN 0.659 nan 8.190 nan 0.000 0.443 66 E N 0.687 120.897 120.200 0.016 0.000 2.390 66 E HA 0.246 4.596 4.350 0.001 0.000 0.261 66 E C 0.417 177.025 176.600 0.013 0.000 1.076 66 E CA 0.168 56.578 56.400 0.016 0.000 0.905 66 E CB 0.926 30.638 29.700 0.021 0.000 0.984 66 E HN 0.785 nan 8.360 nan 0.000 0.427 67 D N 2.173 122.581 120.400 0.012 0.000 2.172 67 D HA -0.226 4.415 4.640 0.001 0.000 0.196 67 D C 1.368 177.674 176.300 0.009 0.000 0.999 67 D CA 1.742 55.748 54.000 0.010 0.000 0.856 67 D CB -0.224 40.581 40.800 0.009 0.000 0.934 67 D HN 0.503 nan 8.370 nan 0.000 0.453 68 A N -0.017 122.809 122.820 0.010 0.000 2.121 68 A HA -0.152 4.169 4.320 0.001 0.000 0.218 68 A C 1.899 179.489 177.584 0.009 0.000 1.154 68 A CA 1.119 53.161 52.037 0.010 0.000 0.679 68 A CB -0.283 18.724 19.000 0.011 0.000 0.795 68 A HN 0.168 nan 8.150 nan 0.000 0.458 69 Q N -1.197 118.608 119.800 0.009 0.000 2.356 69 Q HA 0.145 4.485 4.340 0.001 0.000 0.205 69 Q C 1.669 177.671 176.000 0.003 0.000 0.901 69 Q CA 0.311 56.118 55.803 0.007 0.000 0.938 69 Q CB 0.190 28.933 28.738 0.008 0.000 1.081 69 Q HN 0.411 nan 8.270 nan 0.000 0.517 70 V N 1.216 121.132 119.914 0.003 0.000 2.282 70 V HA -0.319 3.801 4.120 0.001 0.000 0.249 70 V C 1.330 177.421 176.094 -0.005 0.000 1.057 70 V CA 2.136 64.436 62.300 0.000 0.000 1.032 70 V CB -0.383 31.442 31.823 0.003 0.000 0.645 70 V HN 0.391 nan 8.190 nan 0.000 0.447 71 D N -0.157 120.241 120.400 -0.004 0.000 2.123 71 D HA -0.141 4.499 4.640 0.001 0.000 0.196 71 D C 2.291 178.586 176.300 -0.009 0.000 0.992 71 D CA 1.902 55.898 54.000 -0.007 0.000 0.833 71 D CB -0.509 40.289 40.800 -0.004 0.000 0.954 71 D HN 0.431 nan 8.370 nan 0.000 0.455 72 T N 0.441 114.991 114.554 -0.007 0.000 2.708 72 T HA -0.088 4.263 4.350 0.001 0.000 0.266 72 T C 2.271 176.964 174.700 -0.013 0.000 1.037 72 T CA 0.819 62.914 62.100 -0.008 0.000 1.146 72 T CB -0.369 68.496 68.868 -0.004 0.000 0.865 72 T HN -0.020 nan 8.240 nan 0.000 0.435 73 V N 1.397 121.303 119.914 -0.013 0.000 2.343 73 V HA -0.136 3.985 4.120 0.001 0.000 0.247 73 V C 2.389 178.468 176.094 -0.026 0.000 1.051 73 V CA 1.453 63.742 62.300 -0.018 0.000 1.036 73 V CB -0.624 31.190 31.823 -0.014 0.000 0.654 73 V HN 0.481 nan 8.190 nan 0.000 0.451 74 I N -0.033 120.522 120.570 -0.026 0.000 2.252 74 I HA -0.201 3.969 4.170 0.001 0.000 0.245 74 I C 2.307 178.403 176.117 -0.034 0.000 1.102 74 I CA 1.493 62.772 61.300 -0.035 0.000 1.385 74 I CB -0.506 37.475 38.000 -0.033 0.000 1.064 74 I HN 0.305 nan 8.210 nan 0.000 0.414 75 D N 0.986 121.371 120.400 -0.026 0.000 2.123 75 D HA -0.159 4.482 4.640 0.001 0.000 0.196 75 D C 2.172 178.456 176.300 -0.027 0.000 0.992 75 D CA 1.157 55.143 54.000 -0.024 0.000 0.833 75 D CB -0.143 40.646 40.800 -0.017 0.000 0.954 75 D HN 0.149 nan 8.370 nan 0.000 0.455 76 K N 0.434 120.818 120.400 -0.027 0.000 2.116 76 K HA 0.069 4.390 4.320 0.001 0.000 0.203 76 K C 2.369 178.947 176.600 -0.037 0.000 1.052 76 K CA 0.120 56.390 56.287 -0.028 0.000 0.952 76 K CB -0.426 32.059 32.500 -0.024 0.000 0.729 76 K HN 0.264 nan 8.250 nan 0.000 0.446 77 I N 0.679 121.223 120.570 -0.043 0.000 2.179 77 I HA -0.268 3.903 4.170 0.001 0.000 0.242 77 I C 2.159 178.240 176.117 -0.060 0.000 1.088 77 I CA 0.965 62.232 61.300 -0.055 0.000 1.357 77 I CB -0.284 37.680 38.000 -0.060 0.000 1.051 77 I HN -0.168 nan 8.210 nan 0.000 0.409 78 V N 0.958 120.839 119.914 -0.054 0.000 2.343 78 V HA -0.302 3.819 4.120 0.001 0.000 0.247 78 V C 2.631 178.699 176.094 -0.044 0.000 1.051 78 V CA 2.078 64.347 62.300 -0.051 0.000 1.036 78 V CB -0.995 30.802 31.823 -0.044 0.000 0.654 78 V HN 0.509 nan 8.190 nan 0.000 0.451 79 A N -0.358 122.439 122.820 -0.037 0.000 1.929 79 A HA 0.059 4.380 4.320 0.001 0.000 0.216 79 A C 2.349 179.912 177.584 -0.035 0.000 1.176 79 A CA 1.716 53.735 52.037 -0.030 0.000 0.628 79 A CB -0.566 18.420 19.000 -0.023 0.000 0.816 79 A HN 0.541 nan 8.150 nan 0.000 0.444 80 A N -0.621 122.171 122.820 -0.046 0.000 1.930 80 A HA 0.374 4.695 4.320 0.001 0.000 0.215 80 A C 2.267 179.799 177.584 -0.085 0.000 1.176 80 A CA 1.628 53.631 52.037 -0.057 0.000 0.632 80 A CB -0.541 18.424 19.000 -0.059 0.000 0.819 80 A HN 0.949 nan 8.150 nan 0.000 0.445 81 A N -1.203 121.561 122.820 -0.093 0.000 2.169 81 A HA 0.253 4.573 4.320 0.001 0.000 0.210 81 A C 1.385 178.907 177.584 -0.102 0.000 1.168 81 A CA -0.191 51.769 52.037 -0.129 0.000 0.813 81 A CB -0.146 18.782 19.000 -0.121 0.000 0.861 81 A HN 0.388 nan 8.150 nan 0.000 0.481 82 R N 0.499 120.961 120.500 -0.063 0.000 2.590 82 R HA 0.209 4.550 4.340 0.001 0.000 0.274 82 R C 0.976 177.267 176.300 -0.015 0.000 1.061 82 R CA 1.156 57.234 56.100 -0.037 0.000 1.081 82 R CB 0.423 30.706 30.300 -0.027 0.000 0.984 82 R HN 0.411 nan 8.270 nan 0.000 0.448 83 T N -1.203 113.356 114.554 0.008 0.000 2.993 83 T HA 0.207 4.558 4.350 0.001 0.000 0.260 83 T C 1.087 175.807 174.700 0.033 0.000 0.939 83 T CA 0.431 62.556 62.100 0.042 0.000 0.886 83 T CB 0.753 69.676 68.868 0.092 0.000 1.209 83 T HN 0.746 nan 8.240 nan 0.000 0.518 84 G N 1.391 110.203 108.800 0.020 0.000 2.194 84 G HA2 -0.163 3.798 3.960 0.001 0.000 0.236 84 G HA3 -0.163 3.798 3.960 0.001 0.000 0.236 84 G C -0.250 174.661 174.900 0.019 0.000 0.987 84 G CA 0.007 45.116 45.100 0.016 0.000 0.635 84 G HN 0.616 nan 8.290 nan 0.000 0.520 85 E N 0.866 121.082 120.200 0.028 0.000 2.242 85 E HA 0.526 4.877 4.350 0.001 0.000 0.275 85 E C 1.381 177.997 176.600 0.027 0.000 1.002 85 E CA -0.663 55.754 56.400 0.029 0.000 0.841 85 E CB 1.564 31.289 29.700 0.042 0.000 1.109 85 E HN 0.787 nan 8.360 nan 0.000 0.394 86 I N -1.931 118.654 120.570 0.024 0.000 3.003 86 I HA 0.208 4.379 4.170 0.001 0.000 0.294 86 I C 1.067 177.204 176.117 0.034 0.000 1.237 86 I CA 0.754 62.069 61.300 0.025 0.000 1.417 86 I CB 0.007 38.022 38.000 0.024 0.000 1.340 86 I HN 0.663 nan 8.210 nan 0.000 0.594 87 G N 3.149 111.969 108.800 0.033 0.000 2.175 87 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 87 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 87 G C 0.455 175.370 174.900 0.025 0.000 0.982 87 G CA 0.325 45.449 45.100 0.040 0.000 0.641 87 G HN 0.797 nan 8.290 nan 0.000 0.527 88 D N 0.729 121.134 120.400 0.010 0.000 2.221 88 D HA 0.324 4.964 4.640 0.001 0.000 0.204 88 D C 1.705 177.982 176.300 -0.039 0.000 0.982 88 D CA 2.651 56.642 54.000 -0.014 0.000 0.857 88 D CB -0.076 40.712 40.800 -0.020 0.000 0.934 88 D HN 1.738 nan 8.370 nan 0.000 0.475 89 G N -0.796 107.980 108.800 -0.039 0.000 2.355 89 G HA2 0.068 4.029 3.960 0.001 0.000 0.619 89 G HA3 0.068 4.029 3.960 0.001 0.000 0.619 89 G C -1.297 173.534 174.900 -0.116 0.000 1.337 89 G CA -0.736 44.325 45.100 -0.066 0.000 0.993 89 G HN 0.143 nan 8.290 nan 0.000 0.599 90 K N -0.708 119.576 120.400 -0.193 0.000 2.498 90 K HA 0.759 5.079 4.320 0.001 0.000 0.254 90 K C -0.928 175.329 176.600 -0.572 0.000 0.933 90 K CA -0.887 55.172 56.287 -0.379 0.000 0.806 90 K CB 1.737 33.994 32.500 -0.405 0.000 1.301 90 K HN 0.531 nan 8.250 nan 0.000 0.432 91 I N 4.009 124.202 120.570 -0.627 0.000 2.406 91 I HA 0.405 4.576 4.170 0.001 0.000 0.290 91 I C -1.139 174.581 176.117 -0.661 0.000 0.999 91 I CA -0.789 60.196 61.300 -0.526 0.000 1.124 91 I CB 1.088 38.942 38.000 -0.244 0.000 1.289 91 I HN 0.409 nan 8.210 nan 0.000 0.441 92 F N 5.406 125.346 119.950 -0.016 0.000 2.467 92 F HA 0.588 5.118 4.527 0.005 0.000 0.336 92 F C -0.123 175.670 175.800 -0.012 0.000 1.123 92 F CA -1.040 56.952 58.000 -0.014 0.000 0.964 92 F CB 1.556 40.546 39.000 -0.016 0.000 1.136 92 F HN -0.030 nan 8.300 nan 0.000 0.447 93 V N 2.480 122.486 119.914 0.153 0.000 2.459 93 V HA 0.781 4.902 4.120 0.001 0.000 0.295 93 V C -0.396 175.745 176.094 0.077 0.000 1.029 93 V CA -0.596 61.755 62.300 0.085 0.000 0.874 93 V CB 1.664 33.514 31.823 0.044 0.000 0.985 93 V HN 0.888 nan 8.190 nan 0.000 0.438 94 S N 4.870 120.603 115.700 0.055 0.000 2.579 94 S HA 0.759 5.229 4.470 0.001 0.000 0.272 94 S C -3.265 171.349 174.600 0.024 0.000 1.141 94 S CA -1.494 56.728 58.200 0.037 0.000 0.843 94 S CB 2.671 65.890 63.200 0.031 0.000 1.122 94 S HN 0.502 nan 8.310 nan 0.000 0.468 95 P HA 0.468 nan 4.420 nan 0.000 0.277 95 P C -1.104 176.202 177.300 0.010 0.000 1.240 95 P CA -0.539 62.569 63.100 0.012 0.000 0.798 95 P CB 0.987 32.693 31.700 0.009 0.000 0.979 96 V N 2.967 122.886 119.914 0.010 0.000 2.444 96 V HA 0.123 4.244 4.120 0.001 0.000 0.294 96 V C 0.848 176.946 176.094 0.007 0.000 1.022 96 V CA -0.166 62.139 62.300 0.008 0.000 0.850 96 V CB 1.440 33.269 31.823 0.009 0.000 0.992 96 V HN 0.494 nan 8.190 nan 0.000 0.426 97 D N 2.607 123.010 120.400 0.005 0.000 2.194 97 D HA 0.005 4.645 4.640 0.001 0.000 0.204 97 D C 0.703 177.007 176.300 0.006 0.000 0.964 97 D CA 1.055 55.058 54.000 0.005 0.000 0.846 97 D CB 0.632 41.434 40.800 0.003 0.000 0.962 97 D HN 0.609 nan 8.370 nan 0.000 0.490 98 Q N -0.518 119.285 119.800 0.006 0.000 2.378 98 Q HA 0.255 4.595 4.340 0.001 0.000 0.262 98 Q C -1.744 174.261 176.000 0.007 0.000 0.978 98 Q CA -0.323 55.484 55.803 0.006 0.000 0.918 98 Q CB 1.882 30.624 28.738 0.005 0.000 1.415 98 Q HN -0.147 nan 8.270 nan 0.000 0.409 99 T N 3.555 118.115 114.554 0.009 0.000 2.841 99 T HA 0.699 5.050 4.350 0.001 0.000 0.283 99 T C -0.941 173.765 174.700 0.010 0.000 1.000 99 T CA -0.378 61.727 62.100 0.009 0.000 0.977 99 T CB 0.736 69.611 68.868 0.011 0.000 0.979 99 T HN 0.411 nan 8.240 nan 0.000 0.446 100 I N 2.114 122.689 120.570 0.008 0.000 2.478 100 I HA 0.420 4.591 4.170 0.001 0.000 0.287 100 I C 0.082 176.204 176.117 0.008 0.000 1.042 100 I CA -0.706 60.599 61.300 0.009 0.000 1.067 100 I CB 1.916 39.920 38.000 0.007 0.000 1.233 100 I HN 0.392 nan 8.210 nan 0.000 0.431 101 R N 5.989 126.495 120.500 0.010 0.000 2.248 101 R HA 0.397 4.738 4.340 0.001 0.000 0.328 101 R C 0.663 176.967 176.300 0.008 0.000 1.067 101 R CA -0.137 55.969 56.100 0.009 0.000 0.924 101 R CB 0.514 30.822 30.300 0.013 0.000 1.013 101 R HN 0.756 nan 8.270 nan 0.000 0.454 102 I N 3.845 124.418 120.570 0.005 0.000 2.286 102 I HA -0.295 3.875 4.170 0.001 0.000 0.248 102 I C 2.527 178.647 176.117 0.005 0.000 1.115 102 I CA 1.218 62.520 61.300 0.004 0.000 1.392 102 I CB -0.278 37.723 38.000 0.002 0.000 1.065 102 I HN 0.720 nan 8.210 nan 0.000 0.418 103 R N 0.810 121.313 120.500 0.005 0.000 2.083 103 R HA -0.203 4.138 4.340 0.001 0.000 0.237 103 R C 2.231 178.535 176.300 0.008 0.000 1.137 103 R CA 2.422 58.526 56.100 0.005 0.000 0.951 103 R CB -0.170 30.133 30.300 0.004 0.000 0.851 103 R HN 0.501 nan 8.270 nan 0.000 0.434 104 T N -5.147 109.414 114.554 0.010 0.000 2.990 104 T HA 0.268 4.619 4.350 0.001 0.000 0.249 104 T C 1.306 176.013 174.700 0.012 0.000 1.039 104 T CA 0.461 62.569 62.100 0.013 0.000 1.036 104 T CB 0.914 69.793 68.868 0.019 0.000 0.994 104 T HN 0.418 nan 8.240 nan 0.000 0.489 105 G N 1.485 110.292 108.800 0.011 0.000 2.176 105 G HA2 -0.235 3.726 3.960 0.001 0.000 0.253 105 G HA3 -0.235 3.726 3.960 0.001 0.000 0.253 105 G C -0.187 174.721 174.900 0.013 0.000 0.979 105 G CA 0.081 45.188 45.100 0.011 0.000 0.641 105 G HN 0.671 nan 8.290 nan 0.000 0.530 106 E N 0.535 120.745 120.200 0.017 0.000 2.437 106 E HA 0.419 4.770 4.350 0.001 0.000 0.263 106 E C 0.510 177.122 176.600 0.019 0.000 1.030 106 E CA 0.532 56.945 56.400 0.021 0.000 0.934 106 E CB 0.451 30.169 29.700 0.030 0.000 0.943 106 E HN 0.398 nan 8.360 nan 0.000 0.444 107 K N 2.229 122.641 120.400 0.019 0.000 2.395 107 K HA 0.268 4.589 4.320 0.001 0.000 0.247 107 K C 0.076 176.688 176.600 0.020 0.000 0.973 107 K CA -0.937 55.360 56.287 0.017 0.000 0.828 107 K CB 1.451 33.959 32.500 0.013 0.000 1.272 107 K HN 0.445 nan 8.250 nan 0.000 0.439 108 N N 0.490 119.201 118.700 0.017 0.000 1.613 108 N HA -0.385 4.355 4.740 0.001 0.000 0.146 108 N C 1.214 176.738 175.510 0.025 0.000 0.527 108 N CA 2.384 55.445 53.050 0.018 0.000 1.174 108 N CB -1.469 37.026 38.487 0.015 0.000 1.340 108 N HN 0.735 nan 8.380 nan 0.000 0.437 109 A N 0.832 123.668 122.820 0.026 0.000 1.877 109 A HA -0.145 4.176 4.320 0.001 0.000 0.216 109 A C 1.826 179.441 177.584 0.052 0.000 1.186 109 A CA 2.370 54.428 52.037 0.035 0.000 0.620 109 A CB -0.648 18.370 19.000 0.030 0.000 0.822 109 A HN 0.610 nan 8.150 nan 0.000 0.443 110 D N 0.036 120.466 120.400 0.050 0.000 2.133 110 D HA -0.113 4.528 4.640 0.001 0.000 0.195 110 D C 2.086 178.426 176.300 0.065 0.000 0.997 110 D CA 1.701 55.742 54.000 0.069 0.000 0.840 110 D CB -0.296 40.537 40.800 0.054 0.000 0.947 110 D HN 0.428 nan 8.370 nan 0.000 0.452 111 A N -0.292 122.554 122.820 0.043 0.000 2.119 111 A HA 0.031 4.351 4.320 0.001 0.000 0.216 111 A C 2.201 179.802 177.584 0.027 0.000 1.152 111 A CA 0.347 52.404 52.037 0.032 0.000 0.708 111 A CB -0.218 18.796 19.000 0.023 0.000 0.805 111 A HN 0.197 nan 8.150 nan 0.000 0.460 112 I N -0.478 120.112 120.570 0.033 0.000 3.035 112 I HA 0.082 4.252 4.170 0.001 0.000 0.271 112 I C 1.825 177.963 176.117 0.035 0.000 1.190 112 I CA 0.406 61.722 61.300 0.028 0.000 1.472 112 I CB -0.145 37.871 38.000 0.027 0.000 1.116 112 I HN 0.320 nan 8.210 nan 0.000 0.443 113 S N 1.092 116.831 115.700 0.066 0.000 2.587 113 S HA 0.415 4.885 4.470 0.001 0.000 0.260 113 S C 1.349 175.966 174.600 0.028 0.000 1.353 113 S CA 0.251 58.513 58.200 0.104 0.000 0.995 113 S CB 0.232 nan 63.200 nan 0.000 0.912 113 S HN 0.285 nan 8.310 nan 0.000 0.568 114 A N -0.052 122.730 122.820 -0.064 0.000 2.235 114 A HA 0.344 4.665 4.320 0.001 0.000 0.208 114 A C 0.220 177.556 177.584 -0.414 0.000 1.172 114 A CA -0.051 51.814 52.037 -0.285 0.000 0.786 114 A CB -0.345 nan 19.000 nan 0.000 0.804 114 A HN 0.698 nan 8.150 nan 0.000 0.479 115 W N 0.000 121.299 121.300 -0.001 0.000 2.388 115 W HA 0.000 4.660 4.660 0.001 0.000 0.303 115 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 115 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535