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 2v5h_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK XXTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD A 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 3.210 123.614 120.400 0.006 0.000 2.426 2 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 2 K C -1.424 175.183 176.600 0.012 0.000 0.941 2 K CA -0.820 55.473 56.287 0.010 0.000 0.808 2 K CB 2.727 35.234 32.500 0.012 0.000 1.265 2 K HN 0.664 nan 8.250 nan 0.000 0.432 3 K N 2.640 123.050 120.400 0.017 0.000 2.172 3 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 3 K C -0.695 175.926 176.600 0.034 0.000 1.013 3 K CA -0.447 55.853 56.287 0.022 0.000 0.913 3 K CB 0.655 33.168 32.500 0.022 0.000 1.055 3 K HN 0.534 nan 8.250 nan 0.000 0.461 4 I N 3.957 124.545 120.570 0.030 0.000 2.382 4 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 4 I C -0.571 175.572 176.117 0.044 0.000 1.002 4 I CA -0.547 60.774 61.300 0.035 0.000 1.135 4 I CB 1.804 39.811 38.000 0.012 0.000 1.288 4 I HN 0.561 nan 8.210 nan 0.000 0.448 5 E N 5.481 125.733 120.200 0.086 0.000 2.156 5 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 5 E C -0.669 175.965 176.600 0.055 0.000 0.965 5 E CA -0.662 55.801 56.400 0.105 0.000 0.789 5 E CB 2.057 31.881 29.700 0.207 0.000 1.098 5 E HN 0.642 nan 8.360 nan 0.000 0.397 6 A N 4.647 127.474 122.820 0.011 0.000 2.311 6 A HA 0.397 4.717 4.320 -0.000 0.000 0.306 6 A C -0.563 177.006 177.584 -0.025 0.000 1.189 6 A CA -0.742 51.265 52.037 -0.051 0.000 0.791 6 A CB 0.485 19.448 19.000 -0.061 0.000 1.172 6 A HN 0.484 nan 8.150 nan 0.000 0.481 7 I N 4.382 124.931 120.570 -0.036 0.000 2.396 7 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 7 I C 0.222 176.318 176.117 -0.035 0.000 1.056 7 I CA 0.162 61.461 61.300 -0.003 0.000 1.365 7 I CB -0.203 37.818 38.000 0.035 0.000 1.407 7 I HN 0.659 nan 8.210 nan 0.000 0.509 8 I N 3.872 124.426 120.570 -0.027 0.000 3.042 8 I HA 0.598 4.768 4.170 -0.000 0.000 0.310 8 I C -0.157 175.937 176.117 -0.039 0.000 1.117 8 I CA -1.325 59.943 61.300 -0.054 0.000 1.003 8 I CB 1.834 39.782 38.000 -0.087 0.000 1.228 8 I HN 0.351 nan 8.210 nan 0.000 0.443 9 R N 2.721 123.179 120.500 -0.071 0.000 2.522 9 R HA 0.177 4.517 4.340 -0.000 0.000 0.284 9 R C -1.868 174.387 176.300 -0.075 0.000 1.032 9 R CA -1.113 54.966 56.100 -0.035 0.000 1.049 9 R CB -0.002 30.267 30.300 -0.050 0.000 0.956 9 R HN 0.469 nan 8.270 nan 0.000 0.422 10 P HA -0.231 nan 4.420 nan 0.000 0.216 10 P C 0.982 178.308 177.300 0.044 0.000 1.153 10 P CA 1.385 64.519 63.100 0.056 0.000 0.858 10 P CB -0.076 31.696 31.700 0.120 0.000 0.789 11 F N -0.641 119.327 119.950 0.031 0.000 2.408 11 F HA -0.012 4.516 4.527 0.000 0.000 0.300 11 F C 1.394 177.204 175.800 0.016 0.000 1.090 11 F CA 1.051 59.063 58.000 0.020 0.000 1.427 11 F CB -0.910 38.099 39.000 0.015 0.000 1.070 11 F HN -0.262 nan 8.300 nan 0.000 0.549 12 K N 1.222 121.222 120.400 -0.668 0.000 2.459 12 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 12 K C 2.148 178.617 176.600 -0.218 0.000 1.030 12 K CA 0.155 56.105 56.287 -0.562 0.000 1.026 12 K CB -0.497 31.640 32.500 -0.605 0.000 0.809 12 K HN 0.455 nan 8.250 nan 0.000 0.504 13 L N 1.232 122.378 121.223 -0.128 0.000 1.978 13 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 13 L C 1.983 178.829 176.870 -0.041 0.000 1.075 13 L CA 2.013 56.816 54.840 -0.061 0.000 0.767 13 L CB -0.316 41.730 42.059 -0.022 0.000 0.890 13 L HN 0.183 nan 8.230 nan 0.000 0.434 14 D N -0.479 119.910 120.400 -0.018 0.000 2.117 14 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 14 D C 2.086 178.380 176.300 -0.010 0.000 0.987 14 D CA 1.436 55.435 54.000 -0.002 0.000 0.829 14 D CB 0.065 40.877 40.800 0.020 0.000 0.961 14 D HN 0.379 nan 8.370 nan 0.000 0.460 15 E N -0.383 119.805 120.200 -0.019 0.000 2.077 15 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 15 E C 2.150 178.730 176.600 -0.033 0.000 0.989 15 E CA 0.900 57.288 56.400 -0.020 0.000 0.800 15 E CB 0.173 29.859 29.700 -0.023 0.000 0.746 15 E HN 0.095 nan 8.360 nan 0.000 0.452 16 V N 1.485 121.367 119.914 -0.053 0.000 2.307 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 16 V C 2.514 178.590 176.094 -0.031 0.000 1.045 16 V CA 2.041 64.312 62.300 -0.049 0.000 1.024 16 V CB -0.574 31.210 31.823 -0.065 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.449 17 K N 0.129 120.513 120.400 -0.026 0.000 2.020 17 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 17 K C 2.118 178.711 176.600 -0.011 0.000 1.050 17 K CA 2.135 58.413 56.287 -0.016 0.000 0.929 17 K CB -0.324 32.170 32.500 -0.011 0.000 0.714 17 K HN 0.414 nan 8.250 nan 0.000 0.443 18 I N 0.794 121.359 120.570 -0.009 0.000 2.226 18 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 18 I C 2.490 178.603 176.117 -0.007 0.000 1.100 18 I CA 1.207 62.504 61.300 -0.005 0.000 1.374 18 I CB -0.340 37.659 38.000 -0.001 0.000 1.057 18 I HN 0.301 nan 8.210 nan 0.000 0.413 19 A N 0.526 123.340 122.820 -0.011 0.000 1.902 19 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 19 A C 2.143 179.720 177.584 -0.011 0.000 1.181 19 A CA 1.455 53.485 52.037 -0.012 0.000 0.623 19 A CB -0.632 18.358 19.000 -0.017 0.000 0.818 19 A HN 0.281 nan 8.150 nan 0.000 0.443 20 L N -0.433 120.782 121.223 -0.013 0.000 2.027 20 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 20 L C 2.636 179.501 176.870 -0.008 0.000 1.074 20 L CA 1.355 56.188 54.840 -0.012 0.000 0.745 20 L CB -0.954 41.097 42.059 -0.013 0.000 0.898 20 L HN 0.207 nan 8.230 nan 0.000 0.433 21 V N 0.095 120.005 119.914 -0.007 0.000 2.332 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 21 V C 2.261 178.353 176.094 -0.004 0.000 1.055 21 V CA 1.658 63.955 62.300 -0.004 0.000 1.038 21 V CB -0.692 31.129 31.823 -0.003 0.000 0.651 21 V HN 0.480 nan 8.190 nan 0.000 0.450 22 N N 0.591 119.289 118.700 -0.004 0.000 2.289 22 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 22 N C 1.591 177.099 175.510 -0.004 0.000 1.016 22 N CA 1.454 54.502 53.050 -0.003 0.000 0.872 22 N CB -0.363 38.122 38.487 -0.003 0.000 0.973 22 N HN 0.519 nan 8.380 nan 0.000 0.433 23 A N -0.265 122.552 122.820 -0.005 0.000 2.238 23 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 23 A C 1.445 179.026 177.584 -0.004 0.000 1.177 23 A CA 0.728 52.762 52.037 -0.005 0.000 0.804 23 A CB -0.411 18.585 19.000 -0.007 0.000 0.823 23 A HN 0.309 nan 8.150 nan 0.000 0.482 24 G N -0.944 107.853 108.800 -0.004 0.000 2.141 24 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 24 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 24 G C -0.051 174.847 174.900 -0.003 0.000 0.982 24 G CA 0.064 45.162 45.100 -0.003 0.000 0.662 24 G HN 0.301 nan 8.290 nan 0.000 0.527 25 I N 0.943 121.511 120.570 -0.004 0.000 2.471 25 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 25 I C 1.624 177.739 176.117 -0.003 0.000 1.079 25 I CA -0.270 61.028 61.300 -0.004 0.000 1.398 25 I CB 1.056 39.052 38.000 -0.005 0.000 1.403 25 I HN -0.069 nan 8.210 nan 0.000 0.530 26 V N 5.755 125.668 119.914 -0.002 0.000 2.627 26 V HA 0.257 4.377 4.120 -0.000 0.000 0.239 26 V C 1.060 177.153 176.094 -0.001 0.000 1.077 26 V CA 0.887 63.186 62.300 -0.002 0.000 1.103 26 V CB 0.566 32.388 31.823 -0.001 0.000 0.802 26 V HN 0.860 nan 8.190 nan 0.000 0.482 27 G N -0.331 108.469 108.800 -0.001 0.000 2.400 27 G HA2 0.673 4.633 3.960 -0.000 0.000 0.333 27 G HA3 0.673 4.633 3.960 -0.000 0.000 0.333 27 G C -1.035 173.865 174.900 -0.001 0.000 1.143 27 G CA -0.312 44.788 45.100 -0.001 0.000 0.914 27 G HN 0.108 nan 8.290 nan 0.000 0.480 28 M N 1.262 120.862 119.600 -0.000 0.000 2.389 28 M HA 0.389 4.869 4.480 -0.000 0.000 0.291 28 M C -0.930 175.370 176.300 0.000 0.000 1.128 28 M CA -0.528 54.771 55.300 -0.001 0.000 0.942 28 M CB 2.458 35.056 32.600 -0.002 0.000 1.783 28 M HN 0.745 nan 8.290 nan 0.000 0.501 29 T N 1.315 115.870 114.554 0.001 0.000 2.876 29 T HA 0.849 5.199 4.350 -0.000 0.000 0.289 29 T C -0.733 173.968 174.700 0.002 0.000 1.014 29 T CA -0.759 61.342 62.100 0.002 0.000 0.986 29 T CB 1.512 70.382 68.868 0.002 0.000 1.021 29 T HN 0.584 nan 8.240 nan 0.000 0.458 30 V N 0.540 120.456 119.914 0.002 0.000 2.628 30 V HA 0.942 5.062 4.120 -0.000 0.000 0.306 30 V C -0.063 176.034 176.094 0.004 0.000 1.045 30 V CA -0.940 61.362 62.300 0.003 0.000 0.905 30 V CB 1.223 33.048 31.823 0.003 0.000 0.997 30 V HN 1.272 nan 8.190 nan 0.000 0.436 31 S N 1.530 117.233 115.700 0.006 0.000 2.599 31 S HA 0.661 5.131 4.470 -0.000 0.000 0.287 31 S C -0.850 173.755 174.600 0.007 0.000 1.105 31 S CA -1.003 57.200 58.200 0.004 0.000 0.899 31 S CB 1.852 65.052 63.200 0.000 0.000 1.100 31 S HN 0.799 nan 8.310 nan 0.000 0.482 32 E N 0.305 120.509 120.200 0.006 0.000 2.313 32 E HA 0.633 4.983 4.350 -0.000 0.000 0.276 32 E C -1.096 175.503 176.600 -0.001 0.000 1.031 32 E CA -0.579 55.826 56.400 0.009 0.000 0.857 32 E CB 1.504 31.211 29.700 0.012 0.000 1.040 32 E HN 0.365 nan 8.360 nan 0.000 0.408 33 V N 2.960 122.876 119.914 0.003 0.000 3.087 33 V HA 0.374 4.493 4.120 -0.000 0.000 0.306 33 V C -0.992 175.102 176.094 -0.002 0.000 1.187 33 V CA -0.715 61.580 62.300 -0.008 0.000 0.999 33 V CB 2.479 34.306 31.823 0.008 0.000 1.049 33 V HN 0.608 nan 8.190 nan 0.000 0.431 34 R N 1.272 121.757 120.500 -0.025 0.000 2.637 34 R HA 0.819 5.159 4.340 -0.000 0.000 0.291 34 R C -0.269 176.132 176.300 0.169 0.000 0.963 34 R CA -0.376 55.740 56.100 0.027 0.000 0.901 34 R CB 2.143 32.424 30.300 -0.033 0.000 1.160 34 R HN 0.933 nan 8.270 nan 0.000 0.457 35 G N 1.497 110.472 108.800 0.291 0.000 2.684 35 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 35 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 35 G C -1.676 173.429 174.900 0.342 0.000 1.425 35 G CA -0.673 44.655 45.100 0.379 0.000 0.822 35 G HN 0.458 nan 8.290 nan 0.000 0.482 36 F N -0.913 119.061 119.950 0.041 0.000 2.581 36 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 36 F C -0.028 175.759 175.800 -0.022 0.000 1.113 36 F CA -1.410 56.542 58.000 -0.079 0.000 0.935 36 F CB 2.195 41.042 39.000 -0.256 0.000 1.232 36 F HN 0.748 nan 8.300 nan 0.000 0.445 37 G N 3.767 112.575 108.800 0.014 0.000 4.519 37 G HA2 0.318 4.278 3.960 -0.000 0.000 0.336 37 G HA3 0.318 4.278 3.960 -0.000 0.000 0.336 37 G C -0.855 174.072 174.900 0.044 0.000 1.491 37 G CA -0.830 44.242 45.100 -0.046 0.000 1.008 37 G HN 0.452 nan 8.290 nan 0.000 0.515 38 R N 1.013 121.582 120.500 0.113 0.000 2.210 38 R HA 0.525 4.865 4.340 -0.000 0.000 0.338 38 R C 0.194 176.543 176.300 0.080 0.000 1.062 38 R CA -0.169 56.013 56.100 0.137 0.000 0.902 38 R CB 0.972 31.400 30.300 0.214 0.000 1.050 38 R HN 0.612 nan 8.270 nan 0.000 0.461 39 Q N 1.512 121.348 119.800 0.060 0.000 2.347 39 Q HA 0.520 4.860 4.340 -0.000 0.000 0.262 39 Q C 0.569 176.594 176.000 0.041 0.000 0.980 39 Q CA -0.199 55.630 55.803 0.043 0.000 0.867 39 Q CB 0.800 29.557 28.738 0.032 0.000 1.242 39 Q HN 0.792 nan 8.270 nan 0.000 0.453 44 E N 0.630 120.900 120.200 0.117 0.000 2.179 44 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 44 E C -0.385 176.338 176.600 0.206 0.000 0.945 44 E CA -0.972 55.519 56.400 0.152 0.000 0.792 44 E CB 1.147 30.945 29.700 0.164 0.000 1.125 44 E HN 0.514 nan 8.360 nan 0.000 0.397 45 R N 2.665 123.279 120.500 0.190 0.000 2.428 45 R HA 0.352 4.692 4.340 -0.000 0.000 0.294 45 R C -1.212 175.290 176.300 0.336 0.000 1.000 45 R CA -0.646 55.582 56.100 0.213 0.000 0.960 45 R CB 1.148 31.517 30.300 0.115 0.000 1.076 45 R HN 0.498 nan 8.270 nan 0.000 0.475 46 Y N 1.012 121.445 120.300 0.221 0.000 2.313 46 Y HA 0.141 4.691 4.550 0.001 0.000 0.320 46 Y C -0.372 175.652 175.900 0.207 0.000 1.171 46 Y CA -0.665 57.566 58.100 0.220 0.000 1.093 46 Y CB 0.983 39.588 38.460 0.242 0.000 1.224 46 Y HN 0.739 nan 8.280 nan 0.000 0.421 47 R N 4.173 124.449 120.500 -0.374 0.000 3.610 47 R HA -0.265 4.075 4.340 -0.000 0.000 0.274 47 R C 1.069 177.331 176.300 -0.063 0.000 1.123 47 R CA 1.540 57.472 56.100 -0.279 0.000 0.747 47 R CB -1.565 28.491 30.300 -0.406 0.000 1.149 47 R HN 1.574 nan 8.270 nan 0.000 0.471 48 G N -2.112 106.683 108.800 -0.009 0.000 2.232 48 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 48 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 48 G C 0.101 175.004 174.900 0.006 0.000 0.996 48 G CA 0.091 45.192 45.100 0.001 0.000 0.626 48 G HN 0.389 nan 8.290 nan 0.000 0.509 49 S N 0.668 116.390 115.700 0.038 0.000 2.608 49 S HA 0.605 5.075 4.470 -0.000 0.000 0.291 49 S C -0.188 174.277 174.600 -0.224 0.000 1.146 49 S CA -0.625 57.498 58.200 -0.129 0.000 1.043 49 S CB 1.944 65.006 63.200 -0.230 0.000 1.037 49 S HN 0.424 nan 8.310 nan 0.000 0.520 50 E N 0.663 120.650 120.200 -0.355 0.000 2.283 50 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 50 E C -1.436 174.838 176.600 -0.544 0.000 1.027 50 E CA -0.153 56.080 56.400 -0.278 0.000 0.843 50 E CB 0.790 30.396 29.700 -0.156 0.000 1.062 50 E HN 0.515 nan 8.360 nan 0.000 0.401 51 Y N -0.055 120.258 120.300 0.022 0.000 2.512 51 Y HA 0.176 4.725 4.550 -0.000 0.000 0.348 51 Y C 1.128 177.005 175.900 -0.038 0.000 0.990 51 Y CA -0.597 57.492 58.100 -0.018 0.000 1.033 51 Y CB 2.112 40.556 38.460 -0.028 0.000 1.259 51 Y HN 0.604 nan 8.280 nan 0.000 0.461 52 T N -2.734 111.866 114.554 0.076 0.000 3.234 52 T HA 0.036 4.386 4.350 -0.000 0.000 0.235 52 T C 0.812 175.441 174.700 -0.118 0.000 0.971 52 T CA 0.662 62.757 62.100 -0.007 0.000 1.292 52 T CB -0.346 68.500 68.868 -0.036 0.000 0.994 52 T HN 0.405 nan 8.240 nan 0.000 0.412 53 V N 2.295 122.046 119.914 -0.271 0.000 3.276 53 V HA 0.297 4.417 4.120 -0.000 0.000 0.319 53 V C -0.289 175.209 176.094 -0.993 0.000 1.427 53 V CA -0.439 61.434 62.300 -0.711 0.000 1.102 53 V CB -0.111 31.376 31.823 -0.559 0.000 1.020 53 V HN 0.570 nan 8.190 nan 0.000 0.456 54 E N -0.180 119.695 120.200 -0.541 0.000 2.250 54 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 54 E C -0.985 175.346 176.600 -0.448 0.000 1.018 54 E CA -0.819 55.297 56.400 -0.473 0.000 0.873 54 E CB 1.228 30.802 29.700 -0.211 0.000 1.134 54 E HN 0.234 nan 8.360 nan 0.000 0.403 55 F N 0.866 120.709 119.950 -0.178 0.000 2.467 55 F HA 0.207 4.734 4.527 -0.000 0.000 0.362 55 F C 0.331 175.965 175.800 -0.277 0.000 1.090 55 F CA -0.315 57.631 58.000 -0.090 0.000 1.202 55 F CB 0.528 39.513 39.000 -0.026 0.000 1.113 55 F HN 0.092 nan 8.300 nan 0.000 0.541 56 L N 3.005 124.170 121.223 -0.097 0.000 2.346 56 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 56 L C -0.301 176.435 176.870 -0.224 0.000 1.007 56 L CA -1.458 53.114 54.840 -0.446 0.000 0.818 56 L CB 1.560 43.269 42.059 -0.582 0.000 1.284 56 L HN 0.410 nan 8.230 nan 0.000 0.424 57 Q N 3.565 123.211 119.800 -0.257 0.000 2.264 57 Q HA 0.080 4.420 4.340 -0.000 0.000 0.296 57 Q C -1.012 175.034 176.000 0.076 0.000 1.103 57 Q CA 1.089 56.893 55.803 0.003 0.000 0.967 57 Q CB 0.234 29.065 28.738 0.155 0.000 1.090 57 Q HN 0.329 nan 8.270 nan 0.000 0.379 58 K N 2.976 123.412 120.400 0.060 0.000 2.439 58 K HA 0.540 4.860 4.320 -0.000 0.000 0.260 58 K C -0.834 175.794 176.600 0.047 0.000 1.032 58 K CA -1.005 55.322 56.287 0.066 0.000 0.882 58 K CB 1.321 33.854 32.500 0.056 0.000 1.420 58 K HN 0.428 nan 8.250 nan 0.000 0.455 59 L N 1.334 122.576 121.223 0.032 0.000 2.329 59 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 59 L C -0.210 176.669 176.870 0.015 0.000 1.014 59 L CA -0.827 54.025 54.840 0.019 0.000 0.814 59 L CB 1.662 43.726 42.059 0.009 0.000 1.257 59 L HN 0.463 nan 8.230 nan 0.000 0.424 60 K N 3.446 123.857 120.400 0.018 0.000 2.281 60 K HA 0.447 4.766 4.320 -0.000 0.000 0.272 60 K C -1.292 175.318 176.600 0.015 0.000 1.048 60 K CA -0.647 55.655 56.287 0.024 0.000 0.898 60 K CB 1.106 33.626 32.500 0.033 0.000 1.128 60 K HN 0.331 nan 8.250 nan 0.000 0.460 61 L N 4.053 125.283 121.223 0.011 0.000 2.296 61 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 61 L C -1.118 175.759 176.870 0.011 0.000 1.023 61 L CA 0.138 54.980 54.840 0.003 0.000 0.812 61 L CB 1.407 43.460 42.059 -0.011 0.000 1.223 61 L HN 0.665 nan 8.230 nan 0.000 0.421 62 E N 6.226 126.432 120.200 0.010 0.000 2.199 62 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 62 E C -1.135 175.469 176.600 0.008 0.000 0.882 62 E CA -0.477 55.932 56.400 0.015 0.000 0.759 62 E CB 2.125 31.834 29.700 0.016 0.000 1.148 62 E HN 0.636 nan 8.360 nan 0.000 0.412 63 I N -1.005 119.570 120.570 0.009 0.000 2.730 63 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 63 I C -0.872 175.249 176.117 0.007 0.000 1.089 63 I CA -1.259 60.043 61.300 0.005 0.000 1.041 63 I CB 1.857 39.857 38.000 0.000 0.000 1.235 63 I HN 0.117 nan 8.210 nan 0.000 0.423 64 V N 5.147 125.064 119.914 0.005 0.000 2.513 64 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 64 V C -0.145 175.950 176.094 0.003 0.000 1.035 64 V CA -0.567 61.736 62.300 0.005 0.000 0.889 64 V CB 1.918 33.744 31.823 0.004 0.000 0.988 64 V HN 0.619 nan 8.190 nan 0.000 0.440 65 V N 2.670 122.586 119.914 0.003 0.000 3.147 65 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 65 V C -0.691 175.404 176.094 0.002 0.000 1.209 65 V CA -0.778 61.523 62.300 0.002 0.000 1.023 65 V CB 2.738 34.562 31.823 0.001 0.000 1.059 65 V HN 0.858 nan 8.190 nan 0.000 0.435 66 E N 1.626 121.827 120.200 0.001 0.000 2.373 66 E HA 0.109 4.459 4.350 -0.000 0.000 0.267 66 E C 0.313 176.913 176.600 0.001 0.000 1.032 66 E CA -0.038 56.363 56.400 0.001 0.000 0.889 66 E CB 1.000 30.700 29.700 0.000 0.000 0.984 66 E HN 0.614 nan 8.360 nan 0.000 0.425 67 D N 2.567 122.968 120.400 0.002 0.000 2.191 67 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 67 D C 1.540 177.841 176.300 0.001 0.000 1.007 67 D CA 2.253 56.254 54.000 0.002 0.000 0.865 67 D CB -0.027 40.775 40.800 0.002 0.000 0.929 67 D HN 0.575 nan 8.370 nan 0.000 0.447 68 A N 0.166 122.986 122.820 0.000 0.000 2.015 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 68 A C 1.985 179.568 177.584 -0.002 0.000 1.163 68 A CA 1.203 53.239 52.037 -0.001 0.000 0.646 68 A CB -0.410 18.589 19.000 -0.001 0.000 0.806 68 A HN 0.285 nan 8.150 nan 0.000 0.448 69 Q N -0.520 119.279 119.800 -0.002 0.000 2.432 69 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 69 Q C 1.852 177.849 176.000 -0.004 0.000 0.945 69 Q CA 0.683 56.484 55.803 -0.003 0.000 0.924 69 Q CB -0.124 28.613 28.738 -0.002 0.000 1.016 69 Q HN 0.506 nan 8.270 nan 0.000 0.503 70 V N 1.587 121.499 119.914 -0.003 0.000 2.255 70 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 70 V C 1.550 177.640 176.094 -0.007 0.000 1.051 70 V CA 2.188 64.486 62.300 -0.003 0.000 1.018 70 V CB -0.425 31.398 31.823 -0.000 0.000 0.641 70 V HN 0.338 nan 8.190 nan 0.000 0.445 71 D N 0.229 120.625 120.400 -0.007 0.000 2.123 71 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 71 D C 2.375 178.668 176.300 -0.011 0.000 0.992 71 D CA 2.079 56.074 54.000 -0.009 0.000 0.833 71 D CB -0.469 40.327 40.800 -0.007 0.000 0.954 71 D HN 0.663 nan 8.370 nan 0.000 0.455 72 T N -1.749 112.800 114.554 -0.009 0.000 2.942 72 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 72 T C 2.176 176.868 174.700 -0.012 0.000 1.062 72 T CA 0.508 62.602 62.100 -0.010 0.000 1.139 72 T CB -0.553 68.311 68.868 -0.008 0.000 0.883 72 T HN -0.047 nan 8.240 nan 0.000 0.468 73 V N 1.429 121.335 119.914 -0.012 0.000 2.358 73 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 73 V C 2.634 178.715 176.094 -0.021 0.000 1.047 73 V CA 1.419 63.710 62.300 -0.015 0.000 1.035 73 V CB -0.631 31.185 31.823 -0.012 0.000 0.658 73 V HN 0.469 nan 8.190 nan 0.000 0.452 74 I N 0.172 120.728 120.570 -0.023 0.000 2.127 74 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 74 I C 2.346 178.444 176.117 -0.032 0.000 1.075 74 I CA 1.862 63.143 61.300 -0.032 0.000 1.334 74 I CB -0.573 37.408 38.000 -0.032 0.000 1.040 74 I HN 0.317 nan 8.210 nan 0.000 0.405 75 D N 0.757 121.143 120.400 -0.024 0.000 2.149 75 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 75 D C 2.106 178.393 176.300 -0.023 0.000 1.001 75 D CA 1.422 55.409 54.000 -0.022 0.000 0.849 75 D CB -0.268 40.523 40.800 -0.016 0.000 0.939 75 D HN 0.157 nan 8.370 nan 0.000 0.449 76 K N 0.212 120.599 120.400 -0.021 0.000 2.026 76 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 76 K C 2.187 178.770 176.600 -0.028 0.000 1.048 76 K CA 0.582 56.856 56.287 -0.021 0.000 0.929 76 K CB -0.264 32.225 32.500 -0.018 0.000 0.713 76 K HN 0.134 nan 8.250 nan 0.000 0.439 77 I N -0.244 120.306 120.570 -0.034 0.000 2.142 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 77 I C 1.993 178.080 176.117 -0.050 0.000 1.078 77 I CA 0.978 62.251 61.300 -0.045 0.000 1.343 77 I CB -0.325 37.645 38.000 -0.050 0.000 1.046 77 I HN -0.056 nan 8.210 nan 0.000 0.405 78 V N 1.243 121.129 119.914 -0.047 0.000 2.252 78 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 78 V C 2.743 178.815 176.094 -0.036 0.000 1.056 78 V CA 2.246 64.519 62.300 -0.046 0.000 1.022 78 V CB -1.113 30.685 31.823 -0.041 0.000 0.641 78 V HN 0.533 nan 8.190 nan 0.000 0.445 79 A N -0.380 122.423 122.820 -0.028 0.000 1.933 79 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 79 A C 2.335 179.906 177.584 -0.022 0.000 1.175 79 A CA 2.104 54.129 52.037 -0.020 0.000 0.628 79 A CB -0.641 18.350 19.000 -0.015 0.000 0.814 79 A HN 0.603 nan 8.150 nan 0.000 0.444 80 A N -0.916 121.885 122.820 -0.032 0.000 1.970 80 A HA 0.413 4.733 4.320 -0.000 0.000 0.216 80 A C 2.227 179.772 177.584 -0.066 0.000 1.170 80 A CA 1.509 53.522 52.037 -0.039 0.000 0.645 80 A CB -0.482 18.493 19.000 -0.041 0.000 0.816 80 A HN 0.971 nan 8.150 nan 0.000 0.447 81 A N -0.812 121.963 122.820 -0.076 0.000 2.169 81 A HA 0.249 4.569 4.320 -0.000 0.000 0.210 81 A C 1.340 178.875 177.584 -0.082 0.000 1.168 81 A CA 0.012 51.982 52.037 -0.112 0.000 0.813 81 A CB -0.198 18.737 19.000 -0.109 0.000 0.861 81 A HN 0.442 nan 8.150 nan 0.000 0.481 82 R N 0.902 121.377 120.500 -0.042 0.000 2.491 82 R HA 0.203 4.543 4.340 -0.000 0.000 0.283 82 R C 0.952 177.265 176.300 0.021 0.000 1.072 82 R CA 1.065 57.158 56.100 -0.012 0.000 1.048 82 R CB 0.483 30.778 30.300 -0.008 0.000 0.983 82 R HN 0.302 nan 8.270 nan 0.000 0.450 83 T N 0.193 114.775 114.554 0.046 0.000 2.955 83 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 83 T C 1.270 176.004 174.700 0.057 0.000 1.002 83 T CA 0.445 62.593 62.100 0.081 0.000 0.970 83 T CB 0.504 69.455 68.868 0.138 0.000 1.091 83 T HN 0.797 nan 8.240 nan 0.000 0.495 84 G N 1.246 110.071 108.800 0.042 0.000 2.195 84 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 84 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 84 G C -0.160 174.763 174.900 0.038 0.000 0.984 84 G CA 0.053 45.173 45.100 0.033 0.000 0.633 84 G HN 0.598 nan 8.290 nan 0.000 0.525 85 E N 0.141 120.373 120.200 0.053 0.000 2.277 85 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 85 E C 0.979 177.615 176.600 0.060 0.000 1.022 85 E CA -0.887 55.548 56.400 0.058 0.000 0.853 85 E CB 1.185 30.930 29.700 0.074 0.000 1.086 85 E HN 0.386 nan 8.360 nan 0.000 0.397 86 I N 1.078 121.683 120.570 0.059 0.000 2.826 86 I HA -0.043 4.127 4.170 -0.000 0.000 0.295 86 I C 1.406 177.572 176.117 0.081 0.000 1.213 86 I CA 1.671 63.008 61.300 0.062 0.000 1.436 86 I CB 0.094 38.131 38.000 0.062 0.000 1.348 86 I HN 0.828 nan 8.210 nan 0.000 0.570 87 G N 3.791 112.634 108.800 0.072 0.000 2.175 87 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.182 87 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.182 87 G C 0.570 175.508 174.900 0.064 0.000 1.003 87 G CA -0.009 45.141 45.100 0.083 0.000 0.666 87 G HN 0.608 nan 8.290 nan 0.000 0.506 88 D N 0.645 121.069 120.400 0.040 0.000 2.219 88 D HA 0.367 5.007 4.640 -0.000 0.000 0.205 88 D C 1.827 178.115 176.300 -0.020 0.000 0.970 88 D CA 2.679 56.686 54.000 0.012 0.000 0.851 88 D CB -0.005 40.797 40.800 0.003 0.000 0.943 88 D HN 1.657 nan 8.370 nan 0.000 0.488 89 G N -0.758 108.028 108.800 -0.023 0.000 2.466 89 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.316 89 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.316 89 G C -0.847 173.987 174.900 -0.110 0.000 1.270 89 G CA -0.670 44.400 45.100 -0.051 0.000 0.982 89 G HN 0.102 nan 8.290 nan 0.000 0.506 90 K N -0.883 119.405 120.400 -0.186 0.000 2.512 90 K HA 0.689 5.009 4.320 -0.000 0.000 0.263 90 K C -0.938 175.364 176.600 -0.496 0.000 0.966 90 K CA -0.853 55.210 56.287 -0.374 0.000 0.851 90 K CB 2.400 34.581 32.500 -0.532 0.000 1.395 90 K HN 0.503 nan 8.250 nan 0.000 0.440 91 I N 1.792 122.017 120.570 -0.576 0.000 2.509 91 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 91 I C -0.991 174.738 176.117 -0.648 0.000 1.020 91 I CA -0.769 60.247 61.300 -0.473 0.000 1.088 91 I CB 1.143 39.012 38.000 -0.220 0.000 1.267 91 I HN 0.366 nan 8.210 nan 0.000 0.430 92 F N 4.650 124.589 119.950 -0.018 0.000 2.520 92 F HA 0.624 5.151 4.527 -0.000 0.000 0.322 92 F C -0.262 175.529 175.800 -0.015 0.000 1.103 92 F CA -1.099 56.890 58.000 -0.018 0.000 0.926 92 F CB 1.964 40.952 39.000 -0.020 0.000 1.154 92 F HN -0.022 nan 8.300 nan 0.000 0.453 93 V N 2.400 122.415 119.914 0.168 0.000 2.448 93 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 93 V C -0.554 175.587 176.094 0.078 0.000 1.025 93 V CA -0.579 61.775 62.300 0.089 0.000 0.859 93 V CB 1.658 33.509 31.823 0.047 0.000 0.988 93 V HN 0.855 nan 8.190 nan 0.000 0.431 94 S N 5.360 121.092 115.700 0.054 0.000 2.595 94 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 94 S C -3.210 171.401 174.600 0.018 0.000 1.117 94 S CA -1.727 56.491 58.200 0.031 0.000 0.873 94 S CB 2.615 65.827 63.200 0.019 0.000 1.108 94 S HN 0.479 nan 8.310 nan 0.000 0.477 95 P HA 0.388 nan 4.420 nan 0.000 0.275 95 P C -1.055 176.247 177.300 0.004 0.000 1.227 95 P CA -0.402 62.702 63.100 0.006 0.000 0.781 95 P CB 0.807 32.509 31.700 0.003 0.000 0.906 96 V N 3.337 123.253 119.914 0.004 0.000 2.487 96 V HA 0.144 4.264 4.120 -0.000 0.000 0.298 96 V C 0.751 176.845 176.094 0.001 0.000 1.028 96 V CA -0.194 62.107 62.300 0.002 0.000 0.860 96 V CB 1.699 33.524 31.823 0.003 0.000 0.991 96 V HN 0.467 nan 8.190 nan 0.000 0.427 97 D N 2.263 122.662 120.400 -0.001 0.000 2.213 97 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 97 D C 0.657 176.957 176.300 -0.001 0.000 0.961 97 D CA 0.992 54.991 54.000 -0.001 0.000 0.853 97 D CB 0.670 41.469 40.800 -0.002 0.000 0.967 97 D HN 0.595 nan 8.370 nan 0.000 0.496 98 Q N -0.947 118.852 119.800 -0.001 0.000 2.426 98 Q HA 0.348 4.688 4.340 -0.000 0.000 0.278 98 Q C -1.692 174.307 176.000 -0.001 0.000 1.007 98 Q CA -0.381 55.421 55.803 -0.001 0.000 0.850 98 Q CB 2.262 30.999 28.738 -0.002 0.000 1.427 98 Q HN -0.144 nan 8.270 nan 0.000 0.391 99 T N 3.176 117.729 114.554 -0.001 0.000 2.886 99 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 99 T C -1.133 173.567 174.700 -0.001 0.000 1.012 99 T CA -0.445 61.654 62.100 -0.001 0.000 0.982 99 T CB 0.685 69.553 68.868 -0.000 0.000 1.018 99 T HN 0.369 nan 8.240 nan 0.000 0.451 100 I N 2.944 123.513 120.570 -0.001 0.000 2.499 100 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 100 I C 0.029 176.145 176.117 -0.001 0.000 1.048 100 I CA -0.940 60.359 61.300 -0.001 0.000 1.062 100 I CB 1.940 39.939 38.000 -0.002 0.000 1.238 100 I HN 0.475 nan 8.210 nan 0.000 0.426 101 R N 5.031 125.530 120.500 -0.001 0.000 2.298 101 R HA 0.428 4.768 4.340 -0.000 0.000 0.310 101 R C 0.968 177.267 176.300 -0.001 0.000 1.068 101 R CA -0.429 55.670 56.100 -0.001 0.000 0.957 101 R CB 1.715 32.015 30.300 -0.001 0.000 1.003 101 R HN 0.614 nan 8.270 nan 0.000 0.454 102 I N 3.015 123.584 120.570 -0.001 0.000 2.252 102 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 102 I C 2.491 178.608 176.117 -0.001 0.000 1.102 102 I CA 1.596 62.895 61.300 -0.001 0.000 1.385 102 I CB -0.132 37.868 38.000 -0.001 0.000 1.064 102 I HN 0.606 nan 8.210 nan 0.000 0.414 103 R N 0.449 120.949 120.500 -0.001 0.000 2.153 103 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 103 R C 1.923 178.223 176.300 -0.001 0.000 1.072 103 R CA 1.607 57.707 56.100 -0.001 0.000 0.990 103 R CB -0.809 29.491 30.300 -0.001 0.000 0.889 103 R HN 0.368 nan 8.270 nan 0.000 0.452 104 T N -4.347 110.207 114.554 -0.001 0.000 3.034 104 T HA 0.315 4.665 4.350 -0.000 0.000 0.248 104 T C 1.595 176.294 174.700 -0.001 0.000 1.040 104 T CA 0.388 62.488 62.100 -0.001 0.000 1.107 104 T CB 0.581 69.448 68.868 -0.001 0.000 0.932 104 T HN 0.432 nan 8.240 nan 0.000 0.474 105 G N 1.387 110.186 108.800 -0.001 0.000 2.175 105 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 105 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 105 G C -0.135 174.764 174.900 -0.001 0.000 0.982 105 G CA 0.194 45.294 45.100 -0.001 0.000 0.641 105 G HN 0.820 nan 8.290 nan 0.000 0.527 106 E N 1.252 121.451 120.200 -0.001 0.000 2.417 106 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 106 E C 0.716 177.315 176.600 -0.001 0.000 1.000 106 E CA 0.266 56.665 56.400 -0.001 0.000 0.919 106 E CB 0.289 29.988 29.700 -0.001 0.000 0.955 106 E HN 0.482 nan 8.360 nan 0.000 0.455 107 K N 3.234 123.633 120.400 -0.001 0.000 2.526 107 K HA 0.464 4.784 4.320 -0.000 0.000 0.256 107 K C -0.469 176.130 176.600 -0.001 0.000 1.035 107 K CA -0.724 55.562 56.287 -0.001 0.000 1.011 107 K CB 0.759 33.258 32.500 -0.001 0.000 1.343 107 K HN 0.512 nan 8.250 nan 0.000 0.510 108 N N -1.179 117.520 118.700 -0.001 0.000 3.186 108 N HA 0.267 5.007 4.740 -0.000 0.000 0.230 108 N C -2.268 173.242 175.510 -0.000 0.000 1.062 108 N CA -0.404 52.645 53.050 -0.000 0.000 1.084 108 N CB 1.774 40.261 38.487 -0.000 0.000 1.662 108 N HN 0.587 nan 8.380 nan 0.000 0.627 109 A N 0.916 123.736 122.820 -0.000 0.000 2.446 109 A HA 0.693 5.013 4.320 -0.000 0.000 0.282 109 A C -0.068 177.516 177.584 -0.000 0.000 1.102 109 A CA 0.190 52.227 52.037 -0.000 0.000 0.737 109 A CB 0.452 19.451 19.000 -0.001 0.000 1.212 109 A HN 0.745 nan 8.150 nan 0.000 0.434 110 D N 1.721 122.121 120.400 0.000 0.000 2.733 110 D HA 0.659 5.299 4.640 -0.000 0.000 0.262 110 D C 1.208 177.509 176.300 0.001 0.000 1.497 110 D CA 0.933 54.933 54.000 0.000 0.000 1.101 110 D CB -0.666 40.135 40.800 0.001 0.000 1.014 110 D HN 1.421 nan 8.370 nan 0.000 0.319 111 A N 0.000 122.821 122.820 0.001 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.038 52.037 0.001 0.000 0.836 111 A CB 0.000 19.001 19.000 0.002 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486