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 1h64_1_L DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.593 176.600 -0.011 0.000 0.000 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 3 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 4 R N 1.838 122.330 120.500 -0.012 0.000 2.694 4 R HA 0.181 4.521 4.340 -0.000 0.000 0.268 4 R C -1.856 174.429 176.300 -0.026 0.000 1.061 4 R CA -1.006 55.084 56.100 -0.016 0.000 1.133 4 R CB 0.109 30.400 30.300 -0.015 0.000 1.020 4 R HN -0.007 nan 8.270 nan 0.000 0.475 5 P HA -0.206 nan 4.420 nan 0.000 0.216 5 P C 1.143 178.401 177.300 -0.070 0.000 1.157 5 P CA 1.464 64.540 63.100 -0.041 0.000 0.880 5 P CB 0.105 31.788 31.700 -0.029 0.000 0.791 6 L N -1.024 120.160 121.223 -0.065 0.000 2.083 6 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 6 L C 2.057 178.871 176.870 -0.093 0.000 1.083 6 L CA 1.443 56.224 54.840 -0.099 0.000 0.752 6 L CB -0.946 41.087 42.059 -0.043 0.000 0.899 6 L HN -0.018 nan 8.230 nan 0.000 0.433 7 D N -0.211 120.165 120.400 -0.041 0.000 2.092 7 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 7 D C 2.314 178.609 176.300 -0.009 0.000 0.994 7 D CA 1.277 55.276 54.000 -0.002 0.000 0.828 7 D CB -0.303 40.496 40.800 -0.001 0.000 0.963 7 D HN 0.078 nan 8.370 nan 0.000 0.450 8 V N 1.569 121.458 119.914 -0.042 0.000 2.392 8 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 8 V C 2.425 178.461 176.094 -0.096 0.000 1.059 8 V CA 0.978 63.246 62.300 -0.053 0.000 1.051 8 V CB -0.257 31.537 31.823 -0.048 0.000 0.658 8 V HN 0.184 nan 8.190 nan 0.000 0.455 9 I N -0.017 120.453 120.570 -0.166 0.000 2.202 9 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 9 I C 2.433 178.353 176.117 -0.328 0.000 1.091 9 I CA 2.096 63.224 61.300 -0.288 0.000 1.368 9 I CB -1.552 36.157 38.000 -0.485 0.000 1.058 9 I HN 0.432 nan 8.210 nan 0.000 0.410 10 H N 1.435 120.271 119.070 -0.389 0.000 2.352 10 H HA -0.162 4.394 4.556 0.001 0.000 0.299 10 H C 2.381 177.691 175.328 -0.030 0.000 1.097 10 H CA 1.952 57.913 56.048 -0.144 0.000 1.311 10 H CB -0.132 29.623 29.762 -0.011 0.000 1.377 10 H HN 0.103 nan 8.280 nan 0.000 0.504 11 R N -0.398 120.034 120.500 -0.113 0.000 2.237 11 R HA -0.009 4.331 4.340 -0.000 0.000 0.219 11 R C 1.215 177.445 176.300 -0.116 0.000 1.080 11 R CA 1.176 57.212 56.100 -0.108 0.000 0.995 11 R CB 0.140 30.422 30.300 -0.030 0.000 0.875 11 R HN 0.250 nan 8.270 nan 0.000 0.462 12 S N 0.134 115.764 115.700 -0.117 0.000 2.556 12 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 12 S C 0.301 174.858 174.600 -0.071 0.000 0.970 12 S CA -0.320 57.831 58.200 -0.081 0.000 0.912 12 S CB 0.194 63.353 63.200 -0.069 0.000 0.790 12 S HN 0.196 nan 8.310 nan 0.000 0.504 13 L N 2.797 123.959 121.223 -0.101 0.000 2.525 13 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 13 L C 0.978 177.820 176.870 -0.047 0.000 1.218 13 L CA 0.400 55.207 54.840 -0.055 0.000 0.878 13 L CB 0.090 42.095 42.059 -0.090 0.000 1.127 13 L HN 0.232 nan 8.230 nan 0.000 0.492 14 D N 1.132 121.520 120.400 -0.020 0.000 3.076 14 D HA -0.170 4.470 4.640 -0.000 0.000 0.218 14 D C -0.095 176.196 176.300 -0.016 0.000 1.156 14 D CA 1.269 55.260 54.000 -0.016 0.000 0.921 14 D CB -0.138 40.651 40.800 -0.019 0.000 1.113 14 D HN 0.581 nan 8.370 nan 0.000 0.418 15 K N 0.024 120.413 120.400 -0.017 0.000 2.400 15 K HA 0.407 4.727 4.320 -0.000 0.000 0.246 15 K C -0.646 175.949 176.600 -0.008 0.000 0.995 15 K CA -0.858 55.420 56.287 -0.015 0.000 0.840 15 K CB 1.334 33.821 32.500 -0.023 0.000 1.293 15 K HN -0.100 nan 8.250 nan 0.000 0.445 16 D N 1.182 121.580 120.400 -0.004 0.000 2.350 16 D HA 0.284 4.923 4.640 -0.000 0.000 0.249 16 D C -1.024 175.276 176.300 -0.001 0.000 1.119 16 D CA -0.225 53.776 54.000 0.002 0.000 0.886 16 D CB 0.887 41.690 40.800 0.005 0.000 1.195 16 D HN 0.297 nan 8.370 nan 0.000 0.437 17 V N 1.291 121.207 119.914 0.004 0.000 3.114 17 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 17 V C -1.497 174.604 176.094 0.012 0.000 1.168 17 V CA -1.171 61.130 62.300 0.002 0.000 1.015 17 V CB 1.603 33.423 31.823 -0.005 0.000 1.050 17 V HN 0.486 nan 8.190 nan 0.000 0.433 18 L N 2.957 124.184 121.223 0.008 0.000 2.313 18 L HA 0.800 5.140 4.340 -0.000 0.000 0.283 18 L C -0.634 176.244 176.870 0.015 0.000 1.013 18 L CA -0.216 54.632 54.840 0.013 0.000 0.816 18 L CB 1.694 43.755 42.059 0.002 0.000 1.236 18 L HN 0.660 nan 8.230 nan 0.000 0.419 19 V N 7.119 127.054 119.914 0.034 0.000 2.293 19 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 19 V C 0.240 176.347 176.094 0.021 0.000 1.021 19 V CA -0.388 61.938 62.300 0.043 0.000 0.815 19 V CB 0.904 32.777 31.823 0.083 0.000 1.025 19 V HN 0.594 nan 8.190 nan 0.000 0.448 20 I N 5.704 126.276 120.570 0.003 0.000 2.352 20 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 20 I C -0.047 176.074 176.117 0.006 0.000 1.036 20 I CA -0.123 61.167 61.300 -0.016 0.000 1.336 20 I CB 0.801 38.799 38.000 -0.003 0.000 1.407 20 I HN 0.270 nan 8.210 nan 0.000 0.497 21 L N 6.329 127.545 121.223 -0.012 0.000 2.379 21 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 21 L C 1.013 177.943 176.870 0.098 0.000 1.084 21 L CA -0.683 54.198 54.840 0.069 0.000 0.802 21 L CB 1.220 43.354 42.059 0.124 0.000 1.175 21 L HN 0.615 nan 8.230 nan 0.000 0.448 22 K N 1.999 122.460 120.400 0.101 0.000 3.419 22 K HA -0.113 4.207 4.320 -0.000 0.000 0.279 22 K C -0.694 175.953 176.600 0.078 0.000 0.665 22 K CA 0.318 56.651 56.287 0.078 0.000 0.965 22 K CB -0.699 31.840 32.500 0.064 0.000 0.968 22 K HN 0.348 nan 8.250 nan 0.000 0.403 23 K N -2.486 117.972 120.400 0.097 0.000 2.173 23 K HA 0.092 4.412 4.320 -0.000 0.000 0.323 23 K C 0.016 176.681 176.600 0.108 0.000 1.727 23 K CA 0.023 56.359 56.287 0.080 0.000 0.943 23 K CB -0.735 31.794 32.500 0.048 0.000 1.403 23 K HN 0.109 nan 8.250 nan 0.000 0.432 24 G N 1.482 110.329 108.800 0.077 0.000 2.483 24 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.309 24 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.309 24 G C -0.475 174.509 174.900 0.139 0.000 0.908 24 G CA 1.107 46.251 45.100 0.073 0.000 0.943 24 G HN 0.689 nan 8.290 nan 0.000 0.511 25 F N 0.728 120.639 119.950 -0.066 0.000 2.539 25 F HA 0.624 5.151 4.527 -0.000 0.000 0.318 25 F C -0.274 175.433 175.800 -0.155 0.000 1.135 25 F CA -1.616 56.313 58.000 -0.118 0.000 0.915 25 F CB 1.428 40.361 39.000 -0.113 0.000 1.176 25 F HN 0.386 nan 8.300 nan 0.000 0.440 26 E N 4.067 123.888 120.200 -0.631 0.000 2.454 26 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 26 E C -1.990 174.173 176.600 -0.728 0.000 1.029 26 E CA -0.832 55.204 56.400 -0.606 0.000 0.831 26 E CB 2.619 32.190 29.700 -0.215 0.000 1.405 26 E HN 0.427 nan 8.360 nan 0.000 0.463 27 F N 0.058 119.856 119.950 -0.252 0.000 2.546 27 F HA 0.594 5.121 4.527 0.000 0.000 0.320 27 F C 0.303 176.054 175.800 -0.082 0.000 1.076 27 F CA -0.882 57.026 58.000 -0.154 0.000 0.928 27 F CB 2.513 41.415 39.000 -0.164 0.000 1.189 27 F HN 0.309 nan 8.300 nan 0.000 0.465 28 R N 1.386 121.988 120.500 0.170 0.000 2.673 28 R HA 0.827 5.167 4.340 -0.000 0.000 0.281 28 R C -0.938 175.417 176.300 0.093 0.000 0.991 28 R CA -0.558 55.597 56.100 0.091 0.000 0.896 28 R CB 2.170 32.503 30.300 0.054 0.000 1.201 28 R HN 0.920 nan 8.270 nan 0.000 0.457 29 G N 2.096 110.930 108.800 0.057 0.000 2.320 29 G HA2 0.132 4.092 3.960 -0.000 0.000 0.296 29 G HA3 0.132 4.092 3.960 -0.000 0.000 0.296 29 G C -1.880 173.035 174.900 0.024 0.000 1.306 29 G CA -1.070 44.058 45.100 0.046 0.000 0.836 29 G HN 0.569 nan 8.290 nan 0.000 0.517 30 R N -0.037 120.474 120.500 0.019 0.000 2.267 30 R HA 0.481 4.821 4.340 -0.000 0.000 0.319 30 R C -0.328 175.976 176.300 0.007 0.000 1.067 30 R CA -0.613 55.493 56.100 0.010 0.000 0.936 30 R CB 0.644 30.950 30.300 0.010 0.000 1.006 30 R HN 0.504 nan 8.270 nan 0.000 0.452 31 L N 7.562 128.789 121.223 0.006 0.000 2.369 31 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 31 L C 0.459 177.344 176.870 0.024 0.000 1.108 31 L CA 0.507 55.356 54.840 0.016 0.000 0.852 31 L CB 0.767 42.835 42.059 0.015 0.000 1.169 31 L HN 0.845 nan 8.230 nan 0.000 0.452 32 I N 1.799 122.385 120.570 0.027 0.000 4.154 32 I HA 0.681 4.851 4.170 -0.000 0.000 0.334 32 I C 0.569 176.702 176.117 0.027 0.000 1.371 32 I CA 0.074 61.386 61.300 0.020 0.000 1.110 32 I CB 0.227 38.229 38.000 0.002 0.000 1.085 32 I HN 0.623 nan 8.210 nan 0.000 0.398 33 G N 0.918 109.755 108.800 0.063 0.000 2.466 33 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 33 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 33 G C -1.897 173.072 174.900 0.116 0.000 1.460 33 G CA -0.327 44.784 45.100 0.018 0.000 0.791 33 G HN 0.379 nan 8.290 nan 0.000 0.505 34 Y N -1.104 119.195 120.300 -0.002 0.000 2.741 34 Y HA 0.749 5.299 4.550 -0.001 0.000 0.339 34 Y C -1.451 174.446 175.900 -0.004 0.000 1.226 34 Y CA -1.061 57.038 58.100 -0.003 0.000 1.072 34 Y CB 0.952 39.415 38.460 0.005 0.000 1.331 34 Y HN 0.878 nan 8.280 nan 0.000 0.453 35 D N 0.194 120.676 120.400 0.137 0.000 2.614 35 D HA 0.310 4.950 4.640 -0.000 0.000 0.264 35 D C 0.156 176.512 176.300 0.094 0.000 1.092 35 D CA -0.748 53.266 54.000 0.023 0.000 1.071 35 D CB 1.319 42.107 40.800 -0.021 0.000 1.443 35 D HN 0.636 nan 8.370 nan 0.000 0.528 36 I N -0.026 120.487 120.570 -0.095 0.000 2.567 36 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 36 I C 1.207 177.232 176.117 -0.153 0.000 1.184 36 I CA 1.429 62.648 61.300 -0.135 0.000 1.451 36 I CB -0.433 37.425 38.000 -0.236 0.000 1.089 36 I HN 0.366 nan 8.210 nan 0.000 0.441 37 H N 0.181 119.286 119.070 0.059 0.000 2.547 37 H HA 0.185 4.740 4.556 -0.001 0.000 0.266 37 H C 0.877 176.232 175.328 0.043 0.000 0.988 37 H CA 0.335 56.407 56.048 0.041 0.000 1.147 37 H CB 0.096 29.875 29.762 0.027 0.000 1.365 37 H HN 0.203 nan 8.280 nan 0.000 0.589 38 L N 0.372 121.677 121.223 0.136 0.000 4.351 38 L HA -0.234 4.106 4.340 -0.000 0.000 0.410 38 L C -0.206 176.725 176.870 0.101 0.000 1.150 38 L CA 0.268 55.168 54.840 0.101 0.000 0.961 38 L CB -2.005 40.091 42.059 0.062 0.000 2.130 38 L HN 0.284 nan 8.230 nan 0.000 0.787 39 N N 0.243 119.018 118.700 0.125 0.000 2.530 39 N HA 0.672 5.412 4.740 -0.000 0.000 0.273 39 N C 0.194 175.753 175.510 0.082 0.000 1.173 39 N CA 0.333 53.431 53.050 0.080 0.000 0.967 39 N CB 1.763 40.300 38.487 0.082 0.000 1.109 39 N HN 0.219 nan 8.380 nan 0.000 0.453 40 V N -1.170 118.764 119.914 0.034 0.000 3.074 40 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 40 V C -0.398 175.683 176.094 -0.021 0.000 1.117 40 V CA -0.858 61.469 62.300 0.044 0.000 1.014 40 V CB 1.961 33.806 31.823 0.036 0.000 1.057 40 V HN 0.210 nan 8.190 nan 0.000 0.438 41 V N 3.180 123.089 119.914 -0.008 0.000 2.487 41 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 41 V C -0.341 175.729 176.094 -0.041 0.000 1.028 41 V CA -0.350 61.922 62.300 -0.047 0.000 0.860 41 V CB 1.326 33.129 31.823 -0.033 0.000 0.991 41 V HN 0.804 nan 8.190 nan 0.000 0.427 42 L N 3.770 124.947 121.223 -0.076 0.000 2.342 42 L HA 0.923 5.263 4.340 -0.000 0.000 0.271 42 L C 0.170 177.023 176.870 -0.029 0.000 1.008 42 L CA -0.680 54.131 54.840 -0.048 0.000 0.818 42 L CB 2.051 44.072 42.059 -0.063 0.000 1.296 42 L HN 0.716 nan 8.230 nan 0.000 0.427 43 A N 0.721 123.541 122.820 -0.001 0.000 2.340 43 A HA 0.575 4.895 4.320 -0.000 0.000 0.331 43 A C -0.547 177.058 177.584 0.034 0.000 1.140 43 A CA -0.438 51.607 52.037 0.014 0.000 0.801 43 A CB 0.698 19.703 19.000 0.010 0.000 1.234 43 A HN 0.865 nan 8.150 nan 0.000 0.469 44 D N -0.538 119.892 120.400 0.050 0.000 2.735 44 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 44 D C 0.338 176.687 176.300 0.082 0.000 1.175 44 D CA 1.544 55.579 54.000 0.059 0.000 0.683 44 D CB -1.420 39.402 40.800 0.037 0.000 1.008 44 D HN 0.996 nan 8.370 nan 0.000 0.416 45 A N 0.999 123.898 122.820 0.133 0.000 2.256 45 A HA 0.708 5.028 4.320 -0.000 0.000 0.318 45 A C 0.521 178.271 177.584 0.277 0.000 1.103 45 A CA -0.460 51.688 52.037 0.185 0.000 0.860 45 A CB 1.246 20.339 19.000 0.155 0.000 1.182 45 A HN 0.266 nan 8.150 nan 0.000 0.501 46 E N 0.408 120.786 120.200 0.297 0.000 2.343 46 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 46 E C -1.220 175.582 176.600 0.336 0.000 0.910 46 E CA -0.723 55.839 56.400 0.269 0.000 0.757 46 E CB 1.417 31.185 29.700 0.114 0.000 1.218 46 E HN 0.676 nan 8.360 nan 0.000 0.435 47 M N 4.079 123.878 119.600 0.332 0.000 2.188 47 M HA 0.438 4.918 4.480 -0.000 0.000 0.357 47 M C -1.561 174.722 176.300 -0.029 0.000 1.204 47 M CA -0.440 54.892 55.300 0.054 0.000 1.095 47 M CB 0.560 33.267 32.600 0.178 0.000 1.604 47 M HN 0.627 nan 8.290 nan 0.000 0.464 48 I N 4.510 124.986 120.570 -0.158 0.000 2.465 48 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 48 I C -0.755 175.366 176.117 0.007 0.000 1.014 48 I CA -0.589 60.679 61.300 -0.053 0.000 1.093 48 I CB 2.058 40.027 38.000 -0.053 0.000 1.267 48 I HN 0.669 nan 8.210 nan 0.000 0.431 49 Q N 5.523 125.363 119.800 0.068 0.000 2.304 49 Q HA 0.229 4.569 4.340 -0.000 0.000 0.270 49 Q C -0.616 175.414 176.000 0.049 0.000 1.035 49 Q CA -0.373 55.495 55.803 0.108 0.000 0.781 49 Q CB 1.505 30.310 28.738 0.112 0.000 1.261 49 Q HN 0.678 nan 8.270 nan 0.000 0.444 50 D N 2.816 123.239 120.400 0.040 0.000 2.945 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 50 D C 0.639 176.948 176.300 0.015 0.000 1.158 50 D CA 2.255 56.267 54.000 0.021 0.000 0.805 50 D CB -1.138 39.671 40.800 0.014 0.000 1.098 50 D HN 1.150 nan 8.370 nan 0.000 0.426 51 G N -0.176 108.633 108.800 0.014 0.000 2.168 51 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 51 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 51 G C 0.056 174.961 174.900 0.008 0.000 0.977 51 G CA 0.749 45.854 45.100 0.008 0.000 0.659 51 G HN 0.756 nan 8.290 nan 0.000 0.533 52 E N 0.206 120.414 120.200 0.012 0.000 2.166 52 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 52 E C 0.249 176.857 176.600 0.015 0.000 0.941 52 E CA -0.893 55.514 56.400 0.012 0.000 0.784 52 E CB 1.559 31.266 29.700 0.011 0.000 1.115 52 E HN 0.096 nan 8.360 nan 0.000 0.399 53 V N 5.765 125.686 119.914 0.012 0.000 2.450 53 V HA -0.022 4.098 4.120 -0.000 0.000 0.281 53 V C 1.155 177.257 176.094 0.013 0.000 1.019 53 V CA 0.272 62.581 62.300 0.014 0.000 1.062 53 V CB 0.697 32.525 31.823 0.010 0.000 0.979 53 V HN 0.711 nan 8.190 nan 0.000 0.477 54 V N 1.678 121.607 119.914 0.025 0.000 3.661 54 V HA 0.488 4.608 4.120 -0.000 0.000 0.271 54 V C 0.321 176.417 176.094 0.003 0.000 1.315 54 V CA 0.335 62.650 62.300 0.025 0.000 1.072 54 V CB 0.009 31.864 31.823 0.053 0.000 0.830 54 V HN 0.718 nan 8.190 nan 0.000 0.443 55 K N 0.509 120.896 120.400 -0.021 0.000 2.587 55 K HA 0.587 4.907 4.320 -0.000 0.000 0.276 55 K C -1.348 175.092 176.600 -0.266 0.000 0.956 55 K CA -0.468 55.727 56.287 -0.154 0.000 0.857 55 K CB 1.956 34.365 32.500 -0.152 0.000 1.431 55 K HN 0.250 nan 8.250 nan 0.000 0.420 56 R N 1.823 122.051 120.500 -0.453 0.000 2.807 56 R HA 0.591 4.931 4.340 -0.000 0.000 0.276 56 R C -1.119 174.815 176.300 -0.611 0.000 0.979 56 R CA -0.958 54.930 56.100 -0.353 0.000 0.928 56 R CB 1.681 31.902 30.300 -0.130 0.000 1.191 56 R HN 0.586 nan 8.270 nan 0.000 0.471 57 Y N -1.591 118.737 120.300 0.047 0.000 2.504 57 Y HA 0.306 4.856 4.550 0.001 0.000 0.344 57 Y C 1.070 176.976 175.900 0.011 0.000 1.023 57 Y CA -0.976 57.140 58.100 0.026 0.000 1.020 57 Y CB 1.902 40.370 38.460 0.014 0.000 1.282 57 Y HN 0.812 nan 8.280 nan 0.000 0.454 58 G N 1.116 110.006 108.800 0.150 0.000 2.408 58 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.217 58 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.217 58 G C 0.055 174.999 174.900 0.074 0.000 1.150 58 G CA 0.585 45.736 45.100 0.085 0.000 0.776 58 G HN 0.418 nan 8.290 nan 0.000 0.542 59 K N -0.866 119.579 120.400 0.075 0.000 2.543 59 K HA 0.631 4.951 4.320 -0.000 0.000 0.255 59 K C -2.180 174.395 176.600 -0.042 0.000 0.934 59 K CA -0.791 55.504 56.287 0.013 0.000 0.810 59 K CB 2.123 34.622 32.500 -0.000 0.000 1.315 59 K HN 0.042 nan 8.250 nan 0.000 0.433 60 I N 3.561 124.051 120.570 -0.133 0.000 2.692 60 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 60 I C -1.553 174.405 176.117 -0.265 0.000 1.200 60 I CA -0.944 60.189 61.300 -0.279 0.000 1.036 60 I CB 2.091 39.739 38.000 -0.585 0.000 1.258 60 I HN 0.347 nan 8.210 nan 0.000 0.421 61 V N 7.994 127.765 119.914 -0.238 0.000 2.350 61 V HA 0.449 4.569 4.120 -0.000 0.000 0.276 61 V C 0.033 175.988 176.094 -0.232 0.000 1.028 61 V CA -0.296 61.896 62.300 -0.180 0.000 0.860 61 V CB 1.252 33.010 31.823 -0.109 0.000 0.990 61 V HN 0.421 nan 8.190 nan 0.000 0.453 62 I N 5.223 125.660 120.570 -0.222 0.000 2.378 62 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 62 I C 0.469 176.536 176.117 -0.083 0.000 0.992 62 I CA -0.606 60.564 61.300 -0.217 0.000 1.154 62 I CB 1.485 39.314 38.000 -0.285 0.000 1.315 62 I HN 0.448 nan 8.210 nan 0.000 0.448 63 R N 3.809 124.283 120.500 -0.044 0.000 2.316 63 R HA 0.165 4.505 4.340 -0.000 0.000 0.314 63 R C 1.330 177.643 176.300 0.022 0.000 1.069 63 R CA -0.032 56.067 56.100 -0.003 0.000 0.959 63 R CB 0.934 31.234 30.300 -0.000 0.000 0.987 63 R HN 0.943 nan 8.270 nan 0.000 0.446 64 G N 2.250 111.073 108.800 0.038 0.000 2.462 64 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 64 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 64 G C 0.990 175.917 174.900 0.045 0.000 1.121 64 G CA 0.824 45.954 45.100 0.050 0.000 0.758 64 G HN 0.677 nan 8.290 nan 0.000 0.559 65 D N 0.583 121.003 120.400 0.034 0.000 2.221 65 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 65 D C 1.795 178.119 176.300 0.039 0.000 0.982 65 D CA 0.910 54.926 54.000 0.028 0.000 0.857 65 D CB -0.036 40.771 40.800 0.011 0.000 0.934 65 D HN 0.277 nan 8.370 nan 0.000 0.475 66 N N -0.425 118.307 118.700 0.053 0.000 2.230 66 N HA 0.046 4.786 4.740 -0.000 0.000 0.202 66 N C -0.642 174.915 175.510 0.078 0.000 1.119 66 N CA -0.022 53.071 53.050 0.072 0.000 0.851 66 N CB 1.422 39.969 38.487 0.099 0.000 0.990 66 N HN 0.051 nan 8.380 nan 0.000 0.497 67 V N 2.013 121.965 119.914 0.062 0.000 2.465 67 V HA 0.097 4.217 4.120 -0.000 0.000 0.279 67 V C 1.345 177.465 176.094 0.044 0.000 1.045 67 V CA -0.369 61.965 62.300 0.056 0.000 0.938 67 V CB 1.933 33.784 31.823 0.047 0.000 0.986 67 V HN 0.046 nan 8.190 nan 0.000 0.467 68 L N 5.091 126.339 121.223 0.041 0.000 2.130 68 L HA 0.613 4.953 4.340 -0.000 0.000 0.200 68 L C 0.751 177.634 176.870 0.022 0.000 1.075 68 L CA 1.822 56.681 54.840 0.031 0.000 0.768 68 L CB -0.021 42.057 42.059 0.032 0.000 0.933 68 L HN 0.786 nan 8.230 nan 0.000 0.451 69 A N -1.209 121.622 122.820 0.018 0.000 2.610 69 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 69 A C -1.500 176.088 177.584 0.007 0.000 1.086 69 A CA -0.477 51.566 52.037 0.010 0.000 0.677 69 A CB 0.860 19.864 19.000 0.006 0.000 1.278 69 A HN 0.041 nan 8.150 nan 0.000 0.414 70 I N 0.932 121.501 120.570 -0.002 0.000 2.499 70 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 70 I C -0.220 175.889 176.117 -0.012 0.000 1.048 70 I CA -0.448 60.848 61.300 -0.006 0.000 1.062 70 I CB 2.251 40.242 38.000 -0.015 0.000 1.238 70 I HN 0.529 nan 8.210 nan 0.000 0.426 71 S N 7.971 123.665 115.700 -0.009 0.000 2.605 71 S HA 0.576 5.046 4.470 -0.000 0.000 0.308 71 S C -2.676 171.917 174.600 -0.012 0.000 1.113 71 S CA -1.523 56.670 58.200 -0.011 0.000 1.049 71 S CB 1.508 64.704 63.200 -0.007 0.000 1.001 71 S HN 0.323 nan 8.310 nan 0.000 0.480 72 P HA 0.172 nan 4.420 nan 0.000 0.271 72 P C -0.023 177.270 177.300 -0.011 0.000 1.216 72 P CA -0.070 63.019 63.100 -0.018 0.000 0.771 72 P CB 0.563 32.248 31.700 -0.025 0.000 0.864 73 T N 0.000 114.549 114.554 -0.008 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.097 62.100 -0.004 0.000 0.000 73 T CB 0.000 68.868 68.868 -0.001 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000