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 1vov_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 R N -0.131 120.208 120.500 -0.268 0.000 2.831 2 R HA 0.636 4.976 4.340 -0.000 0.000 0.266 2 R C -0.947 174.800 176.300 -0.920 0.000 1.051 2 R CA -1.135 54.722 56.100 -0.406 0.000 0.943 2 R CB 1.566 31.763 30.300 -0.172 0.000 1.228 2 R HN 0.622 nan 8.270 nan 0.000 0.467 3 R N 1.293 121.485 120.500 -0.514 0.000 2.489 3 R HA 0.112 4.452 4.340 -0.000 0.000 0.287 3 R C -0.928 175.128 176.300 -0.407 0.000 1.053 3 R CA 0.622 56.474 56.100 -0.413 0.000 1.036 3 R CB 0.292 30.502 30.300 -0.151 0.000 0.966 3 R HN 0.477 nan 8.270 nan 0.000 0.432 4 Y N 1.580 121.900 120.300 0.033 0.000 3.013 4 Y HA 0.475 5.025 4.550 -0.000 0.000 0.310 4 Y C -0.580 175.355 175.900 0.058 0.000 1.450 4 Y CA -1.185 56.941 58.100 0.044 0.000 1.091 4 Y CB 1.058 39.539 38.460 0.034 0.000 1.373 4 Y HN 0.606 nan 8.280 nan 0.000 0.590 5 E N 0.571 120.941 120.200 0.283 0.000 2.683 5 E HA 0.540 4.890 4.350 -0.000 0.000 0.339 5 E C -2.388 174.333 176.600 0.202 0.000 0.921 5 E CA -0.159 56.374 56.400 0.221 0.000 0.786 5 E CB 1.236 31.100 29.700 0.274 0.000 1.363 5 E HN 0.379 nan 8.360 nan 0.000 0.401 6 V N 3.598 123.598 119.914 0.143 0.000 2.914 6 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 6 V C -0.535 175.670 176.094 0.185 0.000 1.084 6 V CA -1.015 61.368 62.300 0.139 0.000 0.963 6 V CB 2.143 34.009 31.823 0.071 0.000 1.025 6 V HN 0.708 nan 8.190 nan 0.000 0.432 7 N N 2.653 121.491 118.700 0.229 0.000 2.371 7 N HA 0.625 5.365 4.740 -0.000 0.000 0.291 7 N C -1.539 174.061 175.510 0.149 0.000 1.053 7 N CA -0.432 52.791 53.050 0.288 0.000 0.870 7 N CB 2.724 41.455 38.487 0.406 0.000 1.503 7 N HN 0.582 nan 8.380 nan 0.000 0.485 8 I N 0.916 121.546 120.570 0.100 0.000 2.569 8 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 8 I C -0.570 175.493 176.117 -0.091 0.000 1.028 8 I CA -1.152 60.166 61.300 0.030 0.000 1.082 8 I CB 2.250 40.293 38.000 0.072 0.000 1.264 8 I HN 0.207 nan 8.210 nan 0.000 0.429 9 V N 5.748 125.572 119.914 -0.149 0.000 3.049 9 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 9 V C -0.381 175.606 176.094 -0.179 0.000 1.148 9 V CA -0.466 61.644 62.300 -0.317 0.000 0.990 9 V CB 2.008 33.487 31.823 -0.573 0.000 1.039 9 V HN 0.715 nan 8.190 nan 0.000 0.430 10 L N 0.190 121.314 121.223 -0.165 0.000 3.155 10 L HA 0.622 4.962 4.340 -0.000 0.000 0.227 10 L C -0.119 176.720 176.870 -0.052 0.000 1.287 10 L CA -0.492 54.301 54.840 -0.078 0.000 1.500 10 L CB 0.769 42.805 42.059 -0.039 0.000 1.649 10 L HN 0.521 nan 8.230 nan 0.000 0.487 11 N N 2.608 121.297 118.700 -0.019 0.000 2.415 11 N HA 0.255 4.995 4.740 -0.000 0.000 0.246 11 N C -1.966 173.553 175.510 0.015 0.000 1.078 11 N CA -1.300 51.748 53.050 -0.002 0.000 0.942 11 N CB 1.296 39.781 38.487 -0.003 0.000 1.140 11 N HN 0.504 nan 8.380 nan 0.000 0.501 12 P HA -0.031 nan 4.420 nan 0.000 0.239 12 P C 1.032 178.341 177.300 0.016 0.000 1.188 12 P CA 0.277 63.415 63.100 0.063 0.000 0.794 12 P CB 0.168 31.959 31.700 0.152 0.000 0.937 13 N N 1.405 120.112 118.700 0.013 0.000 2.184 13 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 13 N C 0.532 176.032 175.510 -0.016 0.000 1.011 13 N CA 0.733 53.784 53.050 0.001 0.000 0.867 13 N CB -0.964 37.525 38.487 0.002 0.000 0.993 13 N HN 0.207 nan 8.380 nan 0.000 0.433 14 L N 1.525 122.735 121.223 -0.022 0.000 2.417 14 L HA 0.138 4.478 4.340 -0.000 0.000 0.268 14 L C 0.275 177.110 176.870 -0.058 0.000 1.158 14 L CA -0.747 54.074 54.840 -0.032 0.000 0.819 14 L CB 0.327 42.371 42.059 -0.025 0.000 1.112 14 L HN -0.003 nan 8.230 nan 0.000 0.458 15 D N 0.492 120.858 120.400 -0.056 0.000 2.346 15 D HA -0.079 4.561 4.640 -0.000 0.000 0.236 15 D C 0.863 177.103 176.300 -0.100 0.000 1.259 15 D CA -0.033 53.921 54.000 -0.077 0.000 0.898 15 D CB 0.387 41.155 40.800 -0.054 0.000 1.178 15 D HN 0.471 nan 8.370 nan 0.000 0.457 16 Q N 0.412 120.136 119.800 -0.128 0.000 2.268 16 Q HA -0.219 4.121 4.340 -0.000 0.000 0.210 16 Q C 1.450 177.406 176.000 -0.074 0.000 0.988 16 Q CA 1.691 57.411 55.803 -0.137 0.000 0.883 16 Q CB -0.111 28.554 28.738 -0.121 0.000 0.911 16 Q HN 0.441 nan 8.270 nan 0.000 0.430 17 S N -0.124 115.544 115.700 -0.053 0.000 2.361 17 S HA -0.190 4.280 4.470 -0.000 0.000 0.214 17 S C 1.574 176.159 174.600 -0.025 0.000 1.034 17 S CA 1.360 59.541 58.200 -0.032 0.000 1.025 17 S CB -0.384 62.800 63.200 -0.027 0.000 0.996 17 S HN 0.531 nan 8.310 nan 0.000 0.422 18 Q N 0.530 120.314 119.800 -0.027 0.000 2.373 18 Q HA 0.226 4.566 4.340 -0.000 0.000 0.206 18 Q C 1.461 177.450 176.000 -0.018 0.000 0.942 18 Q CA 0.027 55.819 55.803 -0.018 0.000 0.953 18 Q CB -0.033 28.695 28.738 -0.017 0.000 1.022 18 Q HN 0.517 nan 8.270 nan 0.000 0.502 19 L N -1.855 119.351 121.223 -0.029 0.000 2.575 19 L HA 0.399 4.739 4.340 -0.000 0.000 0.228 19 L C 1.003 177.881 176.870 0.014 0.000 1.075 19 L CA 0.527 55.352 54.840 -0.024 0.000 0.867 19 L CB 0.450 42.455 42.059 -0.091 0.000 1.097 19 L HN 0.067 nan 8.230 nan 0.000 0.485 20 A N -0.716 122.110 122.820 0.010 0.000 2.606 20 A HA 0.242 4.562 4.320 -0.000 0.000 0.290 20 A C 1.213 178.817 177.584 0.034 0.000 1.174 20 A CA -0.214 51.850 52.037 0.046 0.000 0.958 20 A CB -0.008 19.019 19.000 0.045 0.000 1.194 20 A HN 0.339 nan 8.150 nan 0.000 0.526 21 L N -0.374 120.859 121.223 0.017 0.000 2.095 21 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 21 L C 1.885 178.758 176.870 0.005 0.000 1.080 21 L CA 1.876 56.720 54.840 0.007 0.000 0.759 21 L CB -0.236 41.822 42.059 -0.001 0.000 0.914 21 L HN 0.340 nan 8.230 nan 0.000 0.439 22 E N 0.345 120.551 120.200 0.011 0.000 2.267 22 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 22 E C 2.004 178.598 176.600 -0.009 0.000 0.998 22 E CA 0.976 57.377 56.400 0.002 0.000 0.830 22 E CB -0.222 29.485 29.700 0.013 0.000 0.751 22 E HN 0.586 nan 8.360 nan 0.000 0.491 23 K N 0.714 121.126 120.400 0.020 0.000 2.063 23 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 23 K C 2.081 178.643 176.600 -0.063 0.000 1.048 23 K CA 1.268 57.557 56.287 0.003 0.000 0.928 23 K CB -0.060 32.487 32.500 0.079 0.000 0.713 23 K HN -0.036 nan 8.250 nan 0.000 0.442 24 E N 1.083 121.261 120.200 -0.036 0.000 2.049 24 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 24 E C 1.828 178.385 176.600 -0.072 0.000 1.007 24 E CA 1.261 57.633 56.400 -0.047 0.000 0.809 24 E CB -0.309 29.375 29.700 -0.026 0.000 0.749 24 E HN 0.304 nan 8.360 nan 0.000 0.450 25 I N 0.304 120.834 120.570 -0.067 0.000 2.530 25 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 25 I C 1.860 177.891 176.117 -0.143 0.000 1.179 25 I CA 0.883 62.134 61.300 -0.080 0.000 1.440 25 I CB -0.339 37.627 38.000 -0.058 0.000 1.087 25 I HN 0.100 nan 8.210 nan 0.000 0.440 26 I N -0.124 120.338 120.570 -0.180 0.000 2.584 26 I HA -0.158 4.012 4.170 -0.000 0.000 0.255 26 I C 2.465 178.409 176.117 -0.288 0.000 1.145 26 I CA 0.444 61.574 61.300 -0.284 0.000 1.462 26 I CB -0.387 37.383 38.000 -0.383 0.000 1.102 26 I HN 0.185 nan 8.210 nan 0.000 0.433 27 Q N 1.126 120.800 119.800 -0.210 0.000 2.061 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 27 Q C 2.195 178.111 176.000 -0.140 0.000 0.984 27 Q CA 1.526 57.232 55.803 -0.162 0.000 0.846 27 Q CB -0.751 27.926 28.738 -0.102 0.000 0.902 27 Q HN 0.477 nan 8.270 nan 0.000 0.421 28 R N 0.381 120.808 120.500 -0.122 0.000 2.241 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 28 R C 1.480 177.709 176.300 -0.119 0.000 1.101 28 R CA 0.993 57.048 56.100 -0.075 0.000 0.995 28 R CB 0.002 30.276 30.300 -0.042 0.000 0.870 28 R HN 0.231 nan 8.270 nan 0.000 0.463 29 A N -0.349 122.271 122.820 -0.332 0.000 2.308 29 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 29 A C 1.575 178.892 177.584 -0.444 0.000 1.216 29 A CA -0.090 51.464 52.037 -0.804 0.000 0.864 29 A CB 0.210 18.570 19.000 -1.067 0.000 0.902 29 A HN 0.263 nan 8.150 nan 0.000 0.499 30 L N -1.214 119.879 121.223 -0.217 0.000 2.316 30 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 30 L C 2.094 178.947 176.870 -0.029 0.000 1.070 30 L CA 0.560 55.325 54.840 -0.124 0.000 0.820 30 L CB -0.122 41.851 42.059 -0.143 0.000 0.992 30 L HN 0.219 nan 8.230 nan 0.000 0.466 31 E N -0.527 119.667 120.200 -0.010 0.000 2.175 31 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 31 E C 0.892 177.532 176.600 0.066 0.000 0.934 31 E CA 0.362 56.775 56.400 0.020 0.000 0.870 31 E CB -0.387 29.314 29.700 0.003 0.000 0.838 31 E HN 0.332 nan 8.360 nan 0.000 0.474 32 N N 0.014 118.767 118.700 0.089 0.000 2.542 32 N HA -0.052 4.688 4.740 -0.000 0.000 0.234 32 N C -0.922 174.755 175.510 0.278 0.000 1.257 32 N CA -0.025 53.104 53.050 0.132 0.000 0.883 32 N CB 0.013 38.566 38.487 0.110 0.000 1.197 32 N HN -0.051 nan 8.380 nan 0.000 0.488 33 Y N -0.432 119.858 120.300 -0.016 0.000 2.511 33 Y HA 0.272 4.822 4.550 -0.000 0.000 0.356 33 Y C 1.034 176.933 175.900 -0.002 0.000 1.002 33 Y CA -0.187 57.907 58.100 -0.010 0.000 1.127 33 Y CB 0.585 39.038 38.460 -0.012 0.000 1.137 33 Y HN 0.227 nan 8.280 nan 0.000 0.652 34 G N 1.449 110.250 108.800 0.002 0.000 4.862 34 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G C 1.353 176.268 174.900 0.024 0.000 1.365 34 G CA 1.129 46.225 45.100 -0.007 0.000 1.066 34 G HN 0.818 nan 8.290 nan 0.000 0.808 35 A N -0.413 122.432 122.820 0.043 0.000 3.187 35 A HA 0.683 5.003 4.320 -0.000 0.000 0.172 35 A C 1.498 179.102 177.584 0.033 0.000 1.530 35 A CA 2.821 54.877 52.037 0.032 0.000 0.741 35 A CB -0.038 18.980 19.000 0.030 0.000 1.079 35 A HN 1.225 nan 8.150 nan 0.000 0.486 36 R N -4.456 116.062 120.500 0.029 0.000 3.972 36 R HA 0.556 4.896 4.340 -0.000 0.000 0.228 36 R C -1.198 175.104 176.300 0.005 0.000 0.975 36 R CA 0.305 56.415 56.100 0.016 0.000 0.768 36 R CB 0.383 30.684 30.300 0.002 0.000 1.640 36 R HN 0.501 nan 8.270 nan 0.000 0.384 37 V N -0.186 119.719 119.914 -0.015 0.000 3.204 37 V HA 0.644 4.764 4.120 -0.000 0.000 0.316 37 V C 0.017 176.091 176.094 -0.033 0.000 1.160 37 V CA -0.638 61.642 62.300 -0.032 0.000 1.044 37 V CB 1.956 33.752 31.823 -0.046 0.000 1.136 37 V HN 0.710 nan 8.190 nan 0.000 0.455 38 E N 0.110 120.285 120.200 -0.042 0.000 4.286 38 E HA 0.376 4.726 4.350 -0.000 0.000 0.240 38 E C -0.879 175.701 176.600 -0.033 0.000 1.038 38 E CA -0.715 55.663 56.400 -0.037 0.000 1.074 38 E CB 0.862 30.538 29.700 -0.042 0.000 2.386 38 E HN 0.731 nan 8.360 nan 0.000 0.487 39 K N 0.599 120.977 120.400 -0.037 0.000 2.295 39 K HA 0.720 5.040 4.320 -0.000 0.000 0.239 39 K C -1.079 175.479 176.600 -0.070 0.000 0.991 39 K CA -0.762 55.508 56.287 -0.030 0.000 0.845 39 K CB 2.501 35.001 32.500 0.001 0.000 1.197 39 K HN 0.187 nan 8.250 nan 0.000 0.441 40 V N 0.732 120.619 119.914 -0.045 0.000 2.789 40 V HA 0.344 4.464 4.120 -0.000 0.000 0.300 40 V C -1.941 174.154 176.094 0.001 0.000 1.184 40 V CA -0.243 62.012 62.300 -0.075 0.000 0.930 40 V CB 1.950 33.778 31.823 0.008 0.000 1.041 40 V HN 1.003 nan 8.190 nan 0.000 0.430 41 E N 4.000 124.209 120.200 0.016 0.000 2.392 41 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 41 E C -1.437 175.306 176.600 0.238 0.000 0.924 41 E CA -0.836 55.682 56.400 0.197 0.000 0.784 41 E CB 2.979 32.915 29.700 0.394 0.000 1.292 41 E HN 0.743 nan 8.360 nan 0.000 0.447 42 E N 2.333 122.646 120.200 0.188 0.000 2.241 42 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 42 E C 0.167 176.827 176.600 0.099 0.000 0.882 42 E CA -0.476 56.000 56.400 0.126 0.000 0.769 42 E CB 0.962 30.683 29.700 0.035 0.000 1.185 42 E HN 0.380 nan 8.360 nan 0.000 0.415 43 L N 3.937 125.211 121.223 0.086 0.000 2.265 43 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 43 L C 1.512 178.362 176.870 -0.034 0.000 1.117 43 L CA 2.557 57.391 54.840 -0.011 0.000 0.782 43 L CB -1.531 40.501 42.059 -0.046 0.000 0.914 43 L HN 1.055 nan 8.230 nan 0.000 0.441 44 G N 0.192 108.967 108.800 -0.041 0.000 5.306 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.318 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.318 44 G C 0.313 175.131 174.900 -0.137 0.000 1.413 44 G CA 0.374 45.451 45.100 -0.039 0.000 0.981 44 G HN 0.310 nan 8.290 nan 0.000 0.788 45 L N -0.175 121.001 121.223 -0.077 0.000 2.845 45 L HA 0.694 5.034 4.340 -0.000 0.000 0.253 45 L C -1.082 175.739 176.870 -0.081 0.000 0.959 45 L CA -0.664 54.135 54.840 -0.068 0.000 1.001 45 L CB 1.512 43.614 42.059 0.070 0.000 1.374 45 L HN 0.442 nan 8.230 nan 0.000 0.469 46 R N 3.585 123.978 120.500 -0.177 0.000 2.409 46 R HA 0.527 4.867 4.340 -0.000 0.000 0.313 46 R C -0.667 175.445 176.300 -0.312 0.000 0.953 46 R CA -0.742 55.224 56.100 -0.223 0.000 0.849 46 R CB 1.242 31.391 30.300 -0.252 0.000 1.171 46 R HN 0.383 nan 8.270 nan 0.000 0.458 47 R N 3.061 123.448 120.500 -0.188 0.000 2.619 47 R HA -0.048 4.292 4.340 -0.000 0.000 0.268 47 R C 0.824 176.981 176.300 -0.238 0.000 0.990 47 R CA 0.268 56.267 56.100 -0.168 0.000 1.092 47 R CB 0.048 30.294 30.300 -0.089 0.000 0.935 47 R HN 0.619 nan 8.270 nan 0.000 0.415 48 L N 0.889 121.978 121.223 -0.224 0.000 1.851 48 L HA -0.101 4.239 4.340 -0.000 0.000 0.228 48 L C 1.631 178.445 176.870 -0.095 0.000 1.095 48 L CA 1.865 56.581 54.840 -0.207 0.000 1.147 48 L CB -0.334 41.633 42.059 -0.153 0.000 1.019 48 L HN 0.799 nan 8.230 nan 0.000 0.580 49 A N -2.623 120.182 122.820 -0.026 0.000 1.703 49 A HA 0.182 4.502 4.320 -0.000 0.000 0.152 49 A C -0.607 177.055 177.584 0.131 0.000 1.447 49 A CA -0.018 52.064 52.037 0.075 0.000 1.675 49 A CB -0.199 18.904 19.000 0.171 0.000 1.582 49 A HN 0.422 nan 8.150 nan 0.000 0.983 50 Y N 0.985 121.279 120.300 -0.010 0.000 2.528 50 Y HA 0.803 5.353 4.550 -0.000 0.000 0.335 50 Y C -2.884 173.022 175.900 0.010 0.000 1.093 50 Y CA -3.964 54.136 58.100 -0.000 0.000 1.134 50 Y CB 0.117 38.578 38.460 0.002 0.000 1.253 50 Y HN 0.182 nan 8.280 nan 0.000 0.478 51 P HA 0.302 nan 4.420 nan 0.000 0.268 51 P C -0.801 176.337 177.300 -0.269 0.000 1.204 51 P CA 0.438 63.445 63.100 -0.156 0.000 0.768 51 P CB 1.418 33.104 31.700 -0.023 0.000 0.842 52 I N 0.244 120.673 120.570 -0.236 0.000 2.994 52 I HA 0.452 4.622 4.170 -0.000 0.000 0.306 52 I C 0.435 176.509 176.117 -0.071 0.000 1.195 52 I CA -1.281 59.914 61.300 -0.176 0.000 1.001 52 I CB 1.955 39.806 38.000 -0.248 0.000 1.244 52 I HN 0.419 nan 8.210 nan 0.000 0.437 53 A N 3.359 126.160 122.820 -0.031 0.000 2.816 53 A HA -0.226 4.094 4.320 -0.000 0.000 0.270 53 A C 0.628 178.207 177.584 -0.007 0.000 1.413 53 A CA 1.304 53.335 52.037 -0.011 0.000 0.866 53 A CB -1.595 17.399 19.000 -0.010 0.000 1.032 53 A HN 0.818 nan 8.150 nan 0.000 0.642 54 K N -1.389 119.007 120.400 -0.007 0.000 3.162 54 K HA -0.180 4.140 4.320 -0.000 0.000 0.268 54 K C -0.514 176.084 176.600 -0.004 0.000 1.062 54 K CA 1.379 57.666 56.287 0.000 0.000 0.769 54 K CB -2.222 30.282 32.500 0.006 0.000 1.274 54 K HN 1.252 nan 8.250 nan 0.000 0.478 55 D N -0.422 119.968 120.400 -0.016 0.000 2.633 55 D HA 0.083 4.723 4.640 -0.000 0.000 0.198 55 D C -2.557 173.725 176.300 -0.030 0.000 1.273 55 D CA -0.837 53.155 54.000 -0.012 0.000 0.830 55 D CB 1.687 42.487 40.800 -0.001 0.000 1.771 55 D HN -0.139 nan 8.370 nan 0.000 0.547 56 P HA 0.085 nan 4.420 nan 0.000 0.258 56 P C -0.430 176.856 177.300 -0.024 0.000 1.403 56 P CA 0.274 63.351 63.100 -0.038 0.000 0.826 56 P CB 0.444 32.135 31.700 -0.015 0.000 1.414 57 Q N -0.830 118.968 119.800 -0.004 0.000 2.587 57 Q HA 0.835 5.175 4.340 -0.000 0.000 0.293 57 Q C -0.006 176.033 176.000 0.064 0.000 1.083 57 Q CA -0.744 55.074 55.803 0.023 0.000 0.792 57 Q CB 1.969 30.724 28.738 0.029 0.000 1.484 57 Q HN 0.073 nan 8.270 nan 0.000 0.446 58 G N -0.681 108.187 108.800 0.115 0.000 2.313 58 G HA2 0.320 4.280 3.960 -0.000 0.000 0.296 58 G HA3 0.320 4.280 3.960 -0.000 0.000 0.296 58 G C -2.562 172.518 174.900 0.299 0.000 1.356 58 G CA -0.676 44.542 45.100 0.197 0.000 0.833 58 G HN 0.413 nan 8.290 nan 0.000 0.552 59 Y N -0.342 120.071 120.300 0.188 0.000 2.485 59 Y HA 0.854 5.404 4.550 -0.000 0.000 0.345 59 Y C -1.445 174.611 175.900 0.260 0.000 0.998 59 Y CA -1.627 56.586 58.100 0.187 0.000 1.059 59 Y CB 1.826 40.328 38.460 0.070 0.000 1.234 59 Y HN 0.509 nan 8.280 nan 0.000 0.461 60 F N 4.330 123.791 119.950 -0.815 0.000 2.620 60 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 60 F C -1.042 174.354 175.800 -0.673 0.000 1.069 60 F CA -0.830 56.836 58.000 -0.558 0.000 0.953 60 F CB 1.911 40.735 39.000 -0.292 0.000 1.322 60 F HN 0.415 nan 8.300 nan 0.000 0.479 61 L N -0.422 120.675 121.223 -0.211 0.000 2.669 61 L HA 0.560 4.900 4.340 -0.000 0.000 0.255 61 L C -1.990 174.851 176.870 -0.048 0.000 1.123 61 L CA -0.825 53.898 54.840 -0.194 0.000 0.941 61 L CB 2.819 44.724 42.059 -0.256 0.000 1.552 61 L HN 0.728 nan 8.230 nan 0.000 0.394 62 W N -0.270 120.727 121.300 -0.504 0.000 3.173 62 W HA 0.599 5.259 4.660 -0.000 0.000 0.313 62 W C -2.307 173.853 176.519 -0.599 0.000 1.228 62 W CA -0.658 56.453 57.345 -0.391 0.000 1.185 62 W CB 0.732 30.099 29.460 -0.155 0.000 1.390 62 W HN 0.300 nan 8.180 nan 0.000 0.568 63 Y N 1.737 121.426 120.300 -1.018 0.000 2.818 63 Y HA 0.649 5.199 4.550 -0.000 0.000 0.322 63 Y C -0.635 174.543 175.900 -1.203 0.000 1.323 63 Y CA -1.196 56.321 58.100 -0.971 0.000 1.090 63 Y CB 2.115 40.322 38.460 -0.422 0.000 1.328 63 Y HN 0.444 nan 8.280 nan 0.000 0.482 64 Q N 1.544 121.072 119.800 -0.454 0.000 2.429 64 Q HA 0.629 4.969 4.340 -0.000 0.000 0.247 64 Q C -2.022 173.907 176.000 -0.118 0.000 0.915 64 Q CA -0.441 55.200 55.803 -0.270 0.000 0.971 64 Q CB 2.057 30.611 28.738 -0.306 0.000 1.468 64 Q HN 0.664 nan 8.270 nan 0.000 0.439 65 V N -0.240 119.662 119.914 -0.020 0.000 3.089 65 V HA 0.759 4.879 4.120 -0.000 0.000 0.312 65 V C -1.314 174.818 176.094 0.063 0.000 1.433 65 V CA -0.807 61.492 62.300 -0.001 0.000 1.025 65 V CB 1.999 33.805 31.823 -0.027 0.000 1.077 65 V HN 0.793 nan 8.190 nan 0.000 0.478 66 E N 0.389 120.628 120.200 0.066 0.000 2.308 66 E HA 0.745 5.095 4.350 -0.000 0.000 0.275 66 E C -1.201 175.519 176.600 0.200 0.000 0.890 66 E CA -0.750 55.665 56.400 0.025 0.000 0.754 66 E CB 2.184 31.811 29.700 -0.123 0.000 1.207 66 E HN 0.966 nan 8.360 nan 0.000 0.426 67 M N 1.196 121.057 119.600 0.435 0.000 2.773 67 M HA 0.622 5.102 4.480 -0.000 0.000 0.270 67 M C -2.870 173.632 176.300 0.336 0.000 1.238 67 M CA -2.139 53.377 55.300 0.360 0.000 0.832 67 M CB 2.227 35.026 32.600 0.331 0.000 1.672 67 M HN 0.066 nan 8.290 nan 0.000 0.480 68 P HA 0.092 nan 4.420 nan 0.000 0.271 68 P C -0.184 177.161 177.300 0.076 0.000 1.226 68 P CA 0.099 63.253 63.100 0.089 0.000 0.765 68 P CB 0.538 32.214 31.700 -0.041 0.000 0.835 69 E N 3.690 123.936 120.200 0.077 0.000 2.114 69 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 69 E C 0.964 177.561 176.600 -0.004 0.000 1.008 69 E CA 1.635 58.051 56.400 0.027 0.000 0.810 69 E CB -0.645 29.081 29.700 0.043 0.000 0.739 69 E HN 0.502 nan 8.360 nan 0.000 0.456 70 D N 1.277 121.673 120.400 -0.007 0.000 2.084 70 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 70 D C 1.905 178.192 176.300 -0.021 0.000 0.990 70 D CA 0.917 54.905 54.000 -0.020 0.000 0.826 70 D CB -0.491 40.290 40.800 -0.033 0.000 0.971 70 D HN 0.071 nan 8.370 nan 0.000 0.453 71 R N 0.623 121.104 120.500 -0.031 0.000 2.328 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 71 R C 2.359 178.704 176.300 0.075 0.000 1.056 71 R CA 0.013 56.115 56.100 0.004 0.000 1.016 71 R CB -0.604 29.644 30.300 -0.088 0.000 0.872 71 R HN 0.267 nan 8.270 nan 0.000 0.471 72 V N 1.496 121.429 119.914 0.032 0.000 2.307 72 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 72 V C 1.410 177.500 176.094 -0.006 0.000 1.045 72 V CA 1.444 63.742 62.300 -0.003 0.000 1.024 72 V CB -0.404 31.369 31.823 -0.083 0.000 0.651 72 V HN 0.312 nan 8.190 nan 0.000 0.449 73 N N 1.354 120.049 118.700 -0.009 0.000 2.601 73 N HA -0.065 4.675 4.740 -0.000 0.000 0.201 73 N C 0.544 176.057 175.510 0.006 0.000 1.355 73 N CA 1.160 54.206 53.050 -0.006 0.000 0.880 73 N CB -0.139 38.343 38.487 -0.008 0.000 1.071 73 N HN 0.802 nan 8.380 nan 0.000 0.454 74 D N -2.114 118.298 120.400 0.019 0.000 2.107 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.458 74 D C 1.479 177.805 176.300 0.044 0.000 0.958 74 D CA -0.392 53.625 54.000 0.028 0.000 0.966 74 D CB -0.301 40.518 40.800 0.031 0.000 1.526 74 D HN -0.030 nan 8.370 nan 0.000 0.505 75 L N 2.004 123.264 121.223 0.062 0.000 1.994 75 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 75 L C 2.335 179.206 176.870 0.002 0.000 1.071 75 L CA 2.574 57.447 54.840 0.056 0.000 0.745 75 L CB -0.879 41.226 42.059 0.078 0.000 0.892 75 L HN 0.096 nan 8.230 nan 0.000 0.431 76 A N -0.084 122.735 122.820 -0.002 0.000 1.970 76 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 76 A C 2.085 179.668 177.584 -0.001 0.000 1.170 76 A CA 0.542 52.575 52.037 -0.007 0.000 0.645 76 A CB -0.323 18.673 19.000 -0.007 0.000 0.816 76 A HN 0.484 nan 8.150 nan 0.000 0.447 77 R N 0.100 120.602 120.500 0.003 0.000 2.092 77 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 77 R C 1.790 178.093 176.300 0.005 0.000 1.119 77 R CA 1.356 57.459 56.100 0.005 0.000 0.970 77 R CB -0.856 29.448 30.300 0.007 0.000 0.864 77 R HN 0.592 nan 8.270 nan 0.000 0.440 78 E N 1.547 121.751 120.200 0.007 0.000 2.164 78 E HA -0.197 4.153 4.350 -0.000 0.000 0.206 78 E C 1.648 178.248 176.600 -0.001 0.000 1.032 78 E CA 1.686 58.090 56.400 0.006 0.000 0.832 78 E CB -0.159 29.545 29.700 0.007 0.000 0.742 78 E HN 0.457 nan 8.360 nan 0.000 0.460 79 L N -1.745 119.474 121.223 -0.005 0.000 2.642 79 L HA 0.305 4.645 4.340 -0.000 0.000 0.233 79 L C 2.524 179.392 176.870 -0.003 0.000 1.077 79 L CA 0.060 54.896 54.840 -0.006 0.000 0.879 79 L CB -0.136 41.917 42.059 -0.010 0.000 1.151 79 L HN -0.049 nan 8.230 nan 0.000 0.495 80 R N 1.057 121.556 120.500 -0.001 0.000 2.148 80 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 80 R C 2.189 178.490 176.300 0.002 0.000 1.103 80 R CA 1.103 57.203 56.100 0.000 0.000 0.983 80 R CB -0.104 30.198 30.300 0.003 0.000 0.874 80 R HN 0.278 nan 8.270 nan 0.000 0.451 81 I N 0.598 121.169 120.570 0.002 0.000 2.127 81 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 81 I C 1.113 177.231 176.117 0.002 0.000 1.075 81 I CA 1.231 62.533 61.300 0.003 0.000 1.334 81 I CB -0.261 37.741 38.000 0.003 0.000 1.040 81 I HN 0.131 nan 8.210 nan 0.000 0.405 82 R N 1.388 121.888 120.500 0.001 0.000 2.905 82 R HA -0.075 4.265 4.340 -0.000 0.000 0.273 82 R C 0.698 176.997 176.300 -0.000 0.000 1.033 82 R CA -0.096 56.005 56.100 0.000 0.000 1.182 82 R CB 0.128 30.427 30.300 -0.001 0.000 1.097 82 R HN 0.144 nan 8.270 nan 0.000 0.504 83 D N 0.520 120.920 120.400 -0.000 0.000 2.392 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.228 83 D C 0.777 177.075 176.300 -0.003 0.000 1.003 83 D CA 0.742 54.742 54.000 -0.000 0.000 0.917 83 D CB 0.009 40.809 40.800 0.001 0.000 0.890 83 D HN 0.340 nan 8.370 nan 0.000 0.532 84 N N 0.088 118.786 118.700 -0.004 0.000 2.141 84 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 84 N C 0.512 176.014 175.510 -0.014 0.000 1.068 84 N CA 0.269 53.314 53.050 -0.008 0.000 0.906 84 N CB -0.627 37.856 38.487 -0.006 0.000 1.069 84 N HN -0.063 nan 8.380 nan 0.000 0.461 85 V N 2.773 122.679 119.914 -0.014 0.000 2.694 85 V HA -0.053 4.067 4.120 -0.000 0.000 0.306 85 V C 1.613 177.699 176.094 -0.014 0.000 1.054 85 V CA 0.679 62.967 62.300 -0.020 0.000 1.161 85 V CB 0.556 32.371 31.823 -0.012 0.000 0.916 85 V HN 0.612 nan 8.190 nan 0.000 0.490 86 R N 2.534 123.024 120.500 -0.017 0.000 2.582 86 R HA 0.324 4.664 4.340 -0.000 0.000 0.285 86 R C -0.026 176.278 176.300 0.006 0.000 0.940 86 R CA -0.527 55.572 56.100 -0.003 0.000 1.072 86 R CB 0.851 31.150 30.300 -0.002 0.000 1.527 86 R HN 0.509 nan 8.270 nan 0.000 0.538 87 R N 1.303 121.803 120.500 0.000 0.000 2.533 87 R HA 0.555 4.895 4.340 -0.000 0.000 0.288 87 R C -1.394 174.918 176.300 0.020 0.000 1.039 87 R CA -0.747 55.364 56.100 0.019 0.000 0.909 87 R CB 2.559 32.880 30.300 0.035 0.000 1.195 87 R HN -0.048 nan 8.270 nan 0.000 0.438 88 V N 2.727 122.662 119.914 0.034 0.000 3.087 88 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 88 V C -0.933 175.193 176.094 0.054 0.000 1.187 88 V CA -0.849 61.477 62.300 0.043 0.000 0.999 88 V CB 2.550 34.390 31.823 0.028 0.000 1.049 88 V HN 0.637 nan 8.190 nan 0.000 0.431 89 M N 3.431 123.075 119.600 0.073 0.000 2.150 89 M HA 0.506 4.986 4.480 -0.000 0.000 0.255 89 M C -1.244 175.105 176.300 0.082 0.000 0.963 89 M CA -0.037 55.308 55.300 0.074 0.000 1.033 89 M CB 1.595 34.250 32.600 0.091 0.000 2.007 89 M HN 0.406 nan 8.290 nan 0.000 0.462 90 V N 4.071 124.010 119.914 0.041 0.000 2.498 90 V HA 0.729 4.849 4.120 -0.000 0.000 0.279 90 V C -0.426 175.688 176.094 0.033 0.000 1.048 90 V CA -0.578 61.732 62.300 0.018 0.000 0.967 90 V CB 1.484 33.264 31.823 -0.072 0.000 0.988 90 V HN 0.552 nan 8.190 nan 0.000 0.473 91 V N 4.989 124.956 119.914 0.089 0.000 2.532 91 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 91 V C -0.112 176.113 176.094 0.217 0.000 1.036 91 V CA -1.233 61.142 62.300 0.124 0.000 0.876 91 V CB 1.783 33.685 31.823 0.132 0.000 1.012 91 V HN 0.859 nan 8.190 nan 0.000 0.432 92 K N 2.817 123.373 120.400 0.260 0.000 2.319 92 K HA 0.198 4.518 4.320 -0.000 0.000 0.277 92 K C 0.369 177.098 176.600 0.215 0.000 1.111 92 K CA 0.153 56.688 56.287 0.413 0.000 1.093 92 K CB 0.162 32.870 32.500 0.346 0.000 0.910 92 K HN 0.608 nan 8.250 nan 0.000 0.452 93 S N 2.338 118.145 115.700 0.179 0.000 2.610 93 S HA 0.137 4.607 4.470 -0.000 0.000 0.273 93 S C 0.763 175.402 174.600 0.064 0.000 1.274 93 S CA -0.585 57.686 58.200 0.118 0.000 1.023 93 S CB 1.714 64.990 63.200 0.126 0.000 0.962 93 S HN 0.793 nan 8.310 nan 0.000 0.523 94 Q N 0.100 119.935 119.800 0.059 0.000 1.700 94 Q HA 0.107 4.447 4.340 -0.000 0.000 0.157 94 Q C -1.234 174.791 176.000 0.042 0.000 0.667 94 Q CA 0.165 55.989 55.803 0.035 0.000 0.718 94 Q CB 0.378 29.133 28.738 0.028 0.000 1.160 94 Q HN 0.569 nan 8.270 nan 0.000 0.356 95 E N 0.992 121.227 120.200 0.057 0.000 2.675 95 E HA 0.142 4.492 4.350 -0.000 0.000 0.388 95 E C -2.120 174.532 176.600 0.087 0.000 1.064 95 E CA -0.379 56.059 56.400 0.062 0.000 0.749 95 E CB 0.961 30.693 29.700 0.054 0.000 1.534 95 E HN 0.383 nan 8.360 nan 0.000 0.388 96 P HA 0.255 nan 4.420 nan 0.000 0.215 96 P C -0.363 177.070 177.300 0.221 0.000 1.173 96 P CA 0.295 63.475 63.100 0.133 0.000 0.663 96 P CB 0.331 32.100 31.700 0.114 0.000 0.720 97 F N -1.851 118.110 119.950 0.018 0.000 2.708 97 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 97 F C -2.116 173.689 175.800 0.008 0.000 1.120 97 F CA -1.120 56.888 58.000 0.012 0.000 0.978 97 F CB 0.763 39.770 39.000 0.010 0.000 1.283 97 F HN 0.062 nan 8.300 nan 0.000 0.439 98 L N 3.882 124.427 121.223 -1.129 0.000 2.362 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 98 L C -0.113 176.047 176.870 -1.182 0.000 1.002 98 L CA -1.159 53.153 54.840 -0.879 0.000 0.818 98 L CB 2.095 43.914 42.059 -0.400 0.000 1.298 98 L HN 0.923 nan 8.230 nan 0.000 0.420 99 A N 3.473 125.925 122.820 -0.613 0.000 3.051 99 A HA 0.058 4.378 4.320 -0.000 0.000 0.275 99 A C 0.679 178.143 177.584 -0.200 0.000 1.900 99 A CA 0.205 52.050 52.037 -0.321 0.000 1.496 99 A CB -0.997 17.920 19.000 -0.138 0.000 1.013 99 A HN 0.851 nan 8.150 nan 0.000 0.611 100 N N -0.624 117.956 118.700 -0.200 0.000 2.641 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 100 N C -0.279 175.176 175.510 -0.093 0.000 1.087 100 N CA 1.113 54.113 53.050 -0.083 0.000 0.731 100 N CB -1.132 37.344 38.487 -0.019 0.000 0.886 100 N HN 1.486 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.746 122.820 -0.123 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 101 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486