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 1v70_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKDLKRLA RYNPEKMAKI PVFQSERMLY DLYALLPGQA QKVHVHEGSD DATA SEQUENCE KVYYALEGEV VVRVGEEEAL LAPGMAAFAP AGAPHGVRNE SASPALLLVV DATA SEQUENCE TAPRP 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 E N 2.197 122.356 120.200 -0.070 0.000 2.259 2 E HA 0.688 5.040 4.350 0.003 0.000 0.281 2 E C -1.254 175.392 176.600 0.077 0.000 1.037 2 E CA -0.418 56.002 56.400 0.033 0.000 0.854 2 E CB 2.183 31.911 29.700 0.047 0.000 1.051 2 E HN 0.569 nan 8.360 nan 0.000 0.409 3 I N 2.295 122.987 120.570 0.202 0.000 2.692 3 I HA 0.340 4.512 4.170 0.003 0.000 0.293 3 I C -1.608 174.631 176.117 0.202 0.000 1.200 3 I CA -0.697 60.735 61.300 0.220 0.000 1.036 3 I CB 1.248 39.302 38.000 0.090 0.000 1.258 3 I HN 0.301 nan 8.210 nan 0.000 0.421 4 K N 4.686 125.200 120.400 0.190 0.000 2.508 4 K HA 0.336 4.658 4.320 0.003 0.000 0.260 4 K C -1.680 174.947 176.600 0.044 0.000 0.949 4 K CA -0.741 55.578 56.287 0.054 0.000 0.834 4 K CB 2.052 34.494 32.500 -0.096 0.000 1.365 4 K HN 0.527 nan 8.250 nan 0.000 0.437 5 D N 2.879 123.293 120.400 0.023 0.000 2.428 5 D HA 0.136 4.778 4.640 0.003 0.000 0.221 5 D C 0.819 177.126 176.300 0.012 0.000 1.123 5 D CA -0.435 53.582 54.000 0.028 0.000 0.869 5 D CB 0.824 41.639 40.800 0.025 0.000 1.032 5 D HN 0.216 nan 8.370 nan 0.000 0.506 6 L N 3.939 125.175 121.223 0.021 0.000 2.187 6 L HA -0.150 4.191 4.340 0.003 0.000 0.213 6 L C 2.273 179.148 176.870 0.008 0.000 1.100 6 L CA 1.421 56.267 54.840 0.010 0.000 0.765 6 L CB -0.438 41.645 42.059 0.040 0.000 0.904 6 L HN 0.407 nan 8.230 nan 0.000 0.437 7 K N -0.868 119.544 120.400 0.021 0.000 2.097 7 K HA -0.178 4.143 4.320 0.003 0.000 0.206 7 K C 2.249 178.856 176.600 0.011 0.000 1.049 7 K CA 1.058 57.358 56.287 0.022 0.000 0.933 7 K CB -0.197 32.321 32.500 0.031 0.000 0.717 7 K HN 0.234 nan 8.250 nan 0.000 0.442 8 R N 1.308 121.812 120.500 0.006 0.000 2.090 8 R HA -0.016 4.326 4.340 0.003 0.000 0.228 8 R C 2.070 178.362 176.300 -0.014 0.000 1.110 8 R CA 0.760 56.861 56.100 0.001 0.000 0.973 8 R CB -0.053 30.249 30.300 0.003 0.000 0.869 8 R HN 0.159 nan 8.270 nan 0.000 0.440 9 L N 1.170 122.378 121.223 -0.026 0.000 2.291 9 L HA 0.073 4.415 4.340 0.003 0.000 0.214 9 L C 1.132 177.963 176.870 -0.065 0.000 1.120 9 L CA 0.200 55.013 54.840 -0.044 0.000 0.799 9 L CB -0.485 41.540 42.059 -0.057 0.000 0.925 9 L HN 0.129 nan 8.230 nan 0.000 0.446 10 A N 1.907 124.685 122.820 -0.069 0.000 2.567 10 A HA 0.245 4.567 4.320 0.003 0.000 0.240 10 A C 0.411 177.894 177.584 -0.168 0.000 1.053 10 A CA 0.406 52.363 52.037 -0.134 0.000 0.755 10 A CB -0.114 18.832 19.000 -0.091 0.000 0.978 10 A HN 0.561 nan 8.150 nan 0.000 0.507 11 R N 1.260 121.566 120.500 -0.323 0.000 2.690 11 R HA 0.645 4.986 4.340 0.003 0.000 0.269 11 R C -1.998 174.004 176.300 -0.496 0.000 1.037 11 R CA -0.863 55.084 56.100 -0.255 0.000 0.877 11 R CB 0.843 31.081 30.300 -0.104 0.000 1.255 11 R HN 0.486 nan 8.270 nan 0.000 0.467 12 Y N -0.068 120.234 120.300 0.004 0.000 2.598 12 Y HA 0.505 5.056 4.550 0.003 0.000 0.340 12 Y C -0.212 175.684 175.900 -0.006 0.000 1.038 12 Y CA -0.952 57.148 58.100 0.000 0.000 1.100 12 Y CB 2.232 40.692 38.460 0.000 0.000 1.281 12 Y HN 0.609 nan 8.280 nan 0.000 0.488 13 N N 2.518 121.310 118.700 0.153 0.000 2.399 13 N HA 0.297 5.039 4.740 0.003 0.000 0.284 13 N C -2.379 173.171 175.510 0.068 0.000 1.025 13 N CA -2.455 50.639 53.050 0.073 0.000 0.885 13 N CB 2.427 40.929 38.487 0.026 0.000 1.339 13 N HN 0.265 nan 8.380 nan 0.000 0.487 14 P HA -0.059 nan 4.420 nan 0.000 0.223 14 P C 0.661 177.968 177.300 0.012 0.000 1.151 14 P CA 0.908 64.023 63.100 0.025 0.000 0.787 14 P CB 0.788 32.497 31.700 0.016 0.000 0.788 15 E N 1.223 121.428 120.200 0.009 0.000 2.122 15 E HA -0.047 4.305 4.350 0.003 0.000 0.190 15 E C 0.775 177.371 176.600 -0.007 0.000 0.977 15 E CA 0.896 57.295 56.400 -0.002 0.000 0.820 15 E CB 0.048 29.745 29.700 -0.006 0.000 0.770 15 E HN 0.312 nan 8.360 nan 0.000 0.462 16 K N -1.490 118.906 120.400 -0.006 0.000 2.617 16 K HA 0.182 4.503 4.320 0.003 0.000 0.293 16 K C -0.851 175.740 176.600 -0.015 0.000 1.034 16 K CA -0.904 55.373 56.287 -0.017 0.000 0.884 16 K CB 0.272 32.752 32.500 -0.035 0.000 1.541 16 K HN 0.032 nan 8.250 nan 0.000 0.409 17 M N 1.647 121.227 119.600 -0.033 0.000 2.251 17 M HA 0.159 4.641 4.480 0.003 0.000 0.343 17 M C -0.504 175.748 176.300 -0.080 0.000 1.245 17 M CA 0.344 55.619 55.300 -0.041 0.000 1.061 17 M CB 0.525 33.075 32.600 -0.083 0.000 1.723 17 M HN 0.756 nan 8.290 nan 0.000 0.449 18 A N 6.236 129.021 122.820 -0.058 0.000 2.301 18 A HA 0.435 4.757 4.320 0.003 0.000 0.298 18 A C -0.742 176.771 177.584 -0.118 0.000 1.185 18 A CA -0.610 51.378 52.037 -0.082 0.000 0.830 18 A CB 0.434 19.389 19.000 -0.075 0.000 1.112 18 A HN 0.880 nan 8.150 nan 0.000 0.508 19 K N 2.586 122.911 120.400 -0.125 0.000 2.339 19 K HA 0.495 4.817 4.320 0.003 0.000 0.264 19 K C -1.358 175.235 176.600 -0.011 0.000 0.986 19 K CA 0.008 56.236 56.287 -0.099 0.000 0.866 19 K CB 1.507 33.904 32.500 -0.172 0.000 1.103 19 K HN 0.644 nan 8.250 nan 0.000 0.441 20 I N 5.814 126.407 120.570 0.038 0.000 2.359 20 I HA 0.205 4.377 4.170 0.003 0.000 0.284 20 I C -2.038 174.090 176.117 0.019 0.000 1.018 20 I CA -2.365 58.938 61.300 0.005 0.000 1.173 20 I CB 1.209 39.192 38.000 -0.028 0.000 1.326 20 I HN 0.315 nan 8.210 nan 0.000 0.462 21 P HA 0.071 nan 4.420 nan 0.000 0.271 21 P C 0.343 177.617 177.300 -0.044 0.000 1.220 21 P CA 0.033 63.143 63.100 0.016 0.000 0.768 21 P CB 2.265 33.980 31.700 0.026 0.000 0.848 22 V N 3.266 123.134 119.914 -0.078 0.000 2.599 22 V HA 0.186 4.308 4.120 0.003 0.000 0.237 22 V C 0.438 176.241 176.094 -0.485 0.000 1.081 22 V CA 1.340 63.437 62.300 -0.338 0.000 1.107 22 V CB -0.489 31.131 31.823 -0.339 0.000 0.808 22 V HN 0.346 nan 8.190 nan 0.000 0.486 23 F N 1.164 121.188 119.950 0.125 0.000 2.599 23 F HA 0.775 5.303 4.527 0.003 0.000 0.311 23 F C -0.534 175.308 175.800 0.071 0.000 1.076 23 F CA -1.217 56.811 58.000 0.047 0.000 0.937 23 F CB 1.737 40.705 39.000 -0.053 0.000 1.282 23 F HN 0.121 nan 8.300 nan 0.000 0.460 24 Q N 0.975 120.920 119.800 0.241 0.000 2.426 24 Q HA 0.727 5.069 4.340 0.003 0.000 0.278 24 Q C -1.516 174.538 176.000 0.090 0.000 1.007 24 Q CA -0.791 55.099 55.803 0.144 0.000 0.850 24 Q CB 2.168 30.970 28.738 0.106 0.000 1.427 24 Q HN 0.841 nan 8.270 nan 0.000 0.391 25 S N 0.054 115.792 115.700 0.063 0.000 2.643 25 S HA 0.346 4.818 4.470 0.003 0.000 0.270 25 S C 0.557 175.172 174.600 0.026 0.000 1.166 25 S CA -0.075 58.144 58.200 0.033 0.000 0.815 25 S CB 1.144 64.353 63.200 0.014 0.000 1.139 25 S HN 0.677 nan 8.310 nan 0.000 0.472 26 E N 1.314 121.522 120.200 0.015 0.000 2.268 26 E HA -0.119 4.233 4.350 0.003 0.000 0.195 26 E C 1.356 177.960 176.600 0.007 0.000 0.995 26 E CA 0.854 57.260 56.400 0.010 0.000 0.836 26 E CB -0.342 29.361 29.700 0.006 0.000 0.763 26 E HN 0.690 nan 8.360 nan 0.000 0.491 27 R N 0.083 120.588 120.500 0.007 0.000 2.200 27 R HA 0.229 4.571 4.340 0.003 0.000 0.208 27 R C 1.078 177.386 176.300 0.013 0.000 1.033 27 R CA 1.133 57.236 56.100 0.005 0.000 1.000 27 R CB 0.012 30.311 30.300 -0.000 0.000 0.906 27 R HN 0.356 nan 8.270 nan 0.000 0.462 28 M N -1.852 117.765 119.600 0.028 0.000 2.755 28 M HA 0.322 4.804 4.480 0.003 0.000 0.276 28 M C -2.017 174.331 176.300 0.079 0.000 1.129 28 M CA -0.781 54.546 55.300 0.046 0.000 0.832 28 M CB 1.639 34.282 32.600 0.072 0.000 1.700 28 M HN -0.242 nan 8.290 nan 0.000 0.518 29 L N 2.338 123.607 121.223 0.077 0.000 2.322 29 L HA 0.577 4.919 4.340 0.003 0.000 0.281 29 L C -1.780 175.184 176.870 0.155 0.000 1.014 29 L CA -0.717 54.185 54.840 0.104 0.000 0.815 29 L CB 1.831 43.923 42.059 0.055 0.000 1.247 29 L HN 0.766 nan 8.230 nan 0.000 0.421 30 Y N 3.134 123.469 120.300 0.059 0.000 2.447 30 Y HA 0.367 4.919 4.550 0.003 0.000 0.325 30 Y C -0.749 175.156 175.900 0.008 0.000 0.976 30 Y CA -0.626 57.507 58.100 0.055 0.000 1.280 30 Y CB 0.762 39.326 38.460 0.173 0.000 1.104 30 Y HN 0.538 nan 8.280 nan 0.000 0.486 31 D N 4.716 125.059 120.400 -0.094 0.000 2.493 31 D HA 0.500 5.142 4.640 0.003 0.000 0.239 31 D C -1.022 175.225 176.300 -0.088 0.000 1.049 31 D CA -0.535 53.453 54.000 -0.021 0.000 1.008 31 D CB 2.605 43.487 40.800 0.136 0.000 1.398 31 D HN 0.433 nan 8.370 nan 0.000 0.513 32 L N 0.877 122.120 121.223 0.034 0.000 2.346 32 L HA 0.405 4.747 4.340 0.003 0.000 0.276 32 L C -0.872 176.154 176.870 0.260 0.000 1.006 32 L CA -0.794 54.073 54.840 0.044 0.000 0.817 32 L CB 1.412 43.470 42.059 -0.002 0.000 1.272 32 L HN 0.239 nan 8.230 nan 0.000 0.421 33 Y N 1.667 121.960 120.300 -0.011 0.000 2.335 33 Y HA 0.605 5.157 4.550 0.003 0.000 0.338 33 Y C 0.204 176.094 175.900 -0.017 0.000 0.977 33 Y CA -1.171 56.934 58.100 0.009 0.000 1.114 33 Y CB 2.198 40.703 38.460 0.076 0.000 1.182 33 Y HN 0.606 nan 8.280 nan 0.000 0.463 34 A N 5.496 128.360 122.820 0.073 0.000 2.291 34 A HA 0.694 5.015 4.320 0.003 0.000 0.311 34 A C -1.465 176.215 177.584 0.160 0.000 1.224 34 A CA -0.570 51.461 52.037 -0.010 0.000 0.821 34 A CB 0.298 19.015 19.000 -0.473 0.000 1.172 34 A HN 0.680 nan 8.150 nan 0.000 0.494 35 L N 3.318 124.697 121.223 0.260 0.000 2.325 35 L HA 0.476 4.818 4.340 0.003 0.000 0.281 35 L C -0.029 176.945 176.870 0.174 0.000 1.004 35 L CA 0.096 55.049 54.840 0.189 0.000 0.823 35 L CB 1.330 43.455 42.059 0.110 0.000 1.236 35 L HN 0.636 nan 8.230 nan 0.000 0.415 36 L N 3.858 125.148 121.223 0.112 0.000 2.456 36 L HA 0.438 4.780 4.340 0.003 0.000 0.257 36 L C -1.946 174.915 176.870 -0.014 0.000 1.162 36 L CA -1.843 52.987 54.840 -0.017 0.000 0.808 36 L CB 0.605 42.645 42.059 -0.031 0.000 1.136 36 L HN 0.329 nan 8.230 nan 0.000 0.466 37 P HA -0.003 nan 4.420 nan 0.000 0.262 37 P C 0.585 177.873 177.300 -0.020 0.000 1.182 37 P CA 1.086 64.168 63.100 -0.030 0.000 0.761 37 P CB 0.553 32.229 31.700 -0.041 0.000 0.795 38 G N 1.699 110.491 108.800 -0.015 0.000 2.217 38 G HA2 -0.237 3.724 3.960 0.003 0.000 0.246 38 G HA3 -0.237 3.724 3.960 0.003 0.000 0.246 38 G C 0.191 175.086 174.900 -0.009 0.000 0.990 38 G CA -0.292 44.800 45.100 -0.013 0.000 0.627 38 G HN 0.559 nan 8.290 nan 0.000 0.522 39 Q N 0.230 120.029 119.800 -0.002 0.000 2.317 39 Q HA 0.707 5.049 4.340 0.003 0.000 0.229 39 Q C 0.186 176.186 176.000 -0.000 0.000 0.984 39 Q CA 0.306 56.110 55.803 0.001 0.000 0.911 39 Q CB 1.665 30.413 28.738 0.016 0.000 1.217 39 Q HN 1.233 nan 8.270 nan 0.000 0.501 40 A N 0.837 123.652 122.820 -0.008 0.000 2.586 40 A HA 0.267 4.589 4.320 0.003 0.000 0.291 40 A C -1.884 175.691 177.584 -0.014 0.000 1.062 40 A CA -0.700 51.334 52.037 -0.005 0.000 0.666 40 A CB 1.746 20.741 19.000 -0.009 0.000 1.281 40 A HN 0.604 nan 8.150 nan 0.000 0.421 41 Q N 1.452 121.261 119.800 0.015 0.000 2.340 41 Q HA 0.367 4.709 4.340 0.003 0.000 0.259 41 Q C -0.245 175.777 176.000 0.036 0.000 0.964 41 Q CA -0.544 55.273 55.803 0.023 0.000 0.900 41 Q CB 0.706 29.542 28.738 0.163 0.000 1.228 41 Q HN 0.740 nan 8.270 nan 0.000 0.449 42 K N 1.063 121.458 120.400 -0.009 0.000 2.440 42 K HA 0.113 4.435 4.320 0.003 0.000 0.270 42 K C -0.407 176.226 176.600 0.055 0.000 0.980 42 K CA -0.567 55.718 56.287 -0.002 0.000 0.953 42 K CB 0.367 32.846 32.500 -0.036 0.000 0.925 42 K HN 0.251 nan 8.250 nan 0.000 0.497 43 V N 3.346 123.274 119.914 0.022 0.000 2.599 43 V HA 0.049 4.170 4.120 0.003 0.000 0.300 43 V C 0.123 176.222 176.094 0.008 0.000 1.034 43 V CA 0.350 62.641 62.300 -0.016 0.000 1.115 43 V CB -0.898 30.902 31.823 -0.038 0.000 0.934 43 V HN 1.111 nan 8.190 nan 0.000 0.485 44 H N 1.567 120.428 119.070 -0.348 0.000 2.948 44 H HA 0.835 5.393 4.556 0.003 0.000 0.315 44 H C -1.723 173.377 175.328 -0.380 0.000 1.360 44 H CA -1.204 54.649 56.048 -0.325 0.000 1.125 44 H CB 1.874 31.441 29.762 -0.326 0.000 1.844 44 H HN 0.275 nan 8.280 nan 0.000 0.529 45 V N 1.685 121.453 119.914 -0.243 0.000 2.588 45 V HA 0.261 4.383 4.120 0.003 0.000 0.304 45 V C -0.784 175.256 176.094 -0.090 0.000 1.042 45 V CA -0.744 61.461 62.300 -0.159 0.000 0.877 45 V CB 1.478 33.278 31.823 -0.039 0.000 0.996 45 V HN 0.749 nan 8.190 nan 0.000 0.425 46 H N 3.879 123.018 119.070 0.115 0.000 2.541 46 H HA 0.237 4.795 4.556 0.003 0.000 0.316 46 H C 1.001 176.359 175.328 0.050 0.000 1.043 46 H CA -0.226 55.887 56.048 0.108 0.000 1.232 46 H CB 1.566 31.388 29.762 0.100 0.000 1.406 46 H HN 0.910 nan 8.280 nan 0.000 0.469 47 E N 2.210 122.509 120.200 0.166 0.000 2.085 47 E HA -0.108 4.244 4.350 0.003 0.000 0.194 47 E C 0.947 177.592 176.600 0.075 0.000 0.994 47 E CA 1.314 57.771 56.400 0.095 0.000 0.801 47 E CB 0.152 29.897 29.700 0.076 0.000 0.743 47 E HN 0.595 nan 8.360 nan 0.000 0.453 48 G N 0.117 108.962 108.800 0.074 0.000 4.552 48 G HA2 0.262 4.224 3.960 0.003 0.000 0.281 48 G HA3 0.262 4.224 3.960 0.003 0.000 0.281 48 G C -0.700 174.207 174.900 0.011 0.000 1.037 48 G CA -0.372 44.751 45.100 0.039 0.000 0.806 48 G HN 0.076 nan 8.290 nan 0.000 0.495 49 S N 0.458 116.159 115.700 0.001 0.000 2.536 49 S HA 0.562 5.034 4.470 0.003 0.000 0.287 49 S C -1.419 173.112 174.600 -0.116 0.000 1.101 49 S CA -0.719 57.431 58.200 -0.084 0.000 0.950 49 S CB 2.389 65.453 63.200 -0.226 0.000 1.056 49 S HN 0.186 nan 8.310 nan 0.000 0.481 50 D N 1.910 122.220 120.400 -0.150 0.000 2.229 50 D HA 0.443 5.085 4.640 0.003 0.000 0.249 50 D C -0.196 175.885 176.300 -0.365 0.000 1.027 50 D CA -0.323 53.501 54.000 -0.294 0.000 0.923 50 D CB 1.294 41.998 40.800 -0.159 0.000 1.174 50 D HN 0.337 nan 8.370 nan 0.000 0.443 51 K N 0.439 120.485 120.400 -0.590 0.000 2.464 51 K HA 0.568 4.890 4.320 0.003 0.000 0.253 51 K C -1.859 174.392 176.600 -0.582 0.000 0.933 51 K CA -0.721 55.246 56.287 -0.533 0.000 0.801 51 K CB 1.785 33.944 32.500 -0.568 0.000 1.271 51 K HN 0.139 nan 8.250 nan 0.000 0.430 52 V N 4.032 123.698 119.914 -0.413 0.000 2.577 52 V HA 0.395 4.517 4.120 0.003 0.000 0.303 52 V C -1.455 174.479 176.094 -0.266 0.000 1.042 52 V CA -0.817 61.351 62.300 -0.219 0.000 0.872 52 V CB 1.330 33.164 31.823 0.018 0.000 0.998 52 V HN 0.657 nan 8.190 nan 0.000 0.423 53 Y N 4.007 124.288 120.300 -0.030 0.000 2.330 53 Y HA 0.611 5.163 4.550 0.003 0.000 0.336 53 Y C -0.500 175.435 175.900 0.057 0.000 1.036 53 Y CA -0.582 57.494 58.100 -0.040 0.000 1.125 53 Y CB 1.485 39.926 38.460 -0.031 0.000 1.194 53 Y HN 0.662 nan 8.280 nan 0.000 0.469 54 Y N 2.280 122.619 120.300 0.065 0.000 2.361 54 Y HA 0.744 5.296 4.550 0.003 0.000 0.337 54 Y C -0.825 175.091 175.900 0.027 0.000 0.965 54 Y CA -1.573 56.547 58.100 0.034 0.000 1.091 54 Y CB 1.192 39.649 38.460 -0.006 0.000 1.182 54 Y HN 0.715 nan 8.280 nan 0.000 0.450 55 A N 7.215 129.674 122.820 -0.602 0.000 2.347 55 A HA 0.393 4.715 4.320 0.003 0.000 0.287 55 A C -0.012 177.207 177.584 -0.609 0.000 1.199 55 A CA -0.303 51.464 52.037 -0.450 0.000 0.851 55 A CB -0.001 18.830 19.000 -0.281 0.000 1.118 55 A HN 1.065 nan 8.150 nan 0.000 0.525 56 L N 1.245 122.312 121.223 -0.261 0.000 2.221 56 L HA 0.190 4.532 4.340 0.003 0.000 0.202 56 L C 0.659 177.496 176.870 -0.055 0.000 1.074 56 L CA 0.884 55.664 54.840 -0.100 0.000 0.795 56 L CB -0.003 42.077 42.059 0.035 0.000 0.960 56 L HN 0.702 nan 8.230 nan 0.000 0.458 57 E N -1.169 119.010 120.200 -0.035 0.000 2.366 57 E HA 0.494 4.846 4.350 0.003 0.000 0.278 57 E C -0.477 176.121 176.600 -0.004 0.000 0.923 57 E CA -0.182 56.217 56.400 -0.002 0.000 0.761 57 E CB 2.369 32.096 29.700 0.045 0.000 1.231 57 E HN 0.118 nan 8.360 nan 0.000 0.443 58 G N 2.105 110.900 108.800 -0.008 0.000 2.750 58 G HA2 -0.230 3.732 3.960 0.003 0.000 0.228 58 G HA3 -0.230 3.732 3.960 0.003 0.000 0.228 58 G C -0.712 174.171 174.900 -0.028 0.000 1.367 58 G CA 0.096 45.190 45.100 -0.010 0.000 0.871 58 G HN 0.727 nan 8.290 nan 0.000 0.560 59 E N -1.884 118.301 120.200 -0.025 0.000 2.314 59 E HA 0.713 5.065 4.350 0.003 0.000 0.272 59 E C -0.288 176.293 176.600 -0.033 0.000 0.884 59 E CA -0.693 55.686 56.400 -0.035 0.000 0.753 59 E CB 2.479 32.160 29.700 -0.032 0.000 1.213 59 E HN 1.759 nan 8.360 nan 0.000 0.432 60 V N -0.911 118.976 119.914 -0.046 0.000 3.102 60 V HA 0.668 4.790 4.120 0.003 0.000 0.312 60 V C -0.699 175.357 176.094 -0.064 0.000 1.135 60 V CA -1.012 61.257 62.300 -0.053 0.000 1.022 60 V CB 1.777 33.558 31.823 -0.070 0.000 1.056 60 V HN 0.563 nan 8.190 nan 0.000 0.436 61 V N 3.110 122.986 119.914 -0.064 0.000 2.350 61 V HA 0.512 4.634 4.120 0.003 0.000 0.276 61 V C 0.197 176.235 176.094 -0.093 0.000 1.028 61 V CA -0.216 62.048 62.300 -0.060 0.000 0.860 61 V CB 1.243 33.042 31.823 -0.040 0.000 0.990 61 V HN 0.996 nan 8.190 nan 0.000 0.453 62 V N 3.527 123.381 119.914 -0.100 0.000 2.472 62 V HA 0.711 4.833 4.120 0.003 0.000 0.290 62 V C -0.094 175.970 176.094 -0.049 0.000 1.037 62 V CA -0.786 61.430 62.300 -0.140 0.000 0.908 62 V CB 1.580 33.307 31.823 -0.160 0.000 0.985 62 V HN 0.824 nan 8.190 nan 0.000 0.454 63 R N 3.451 123.936 120.500 -0.024 0.000 2.437 63 R HA 0.756 5.098 4.340 0.003 0.000 0.310 63 R C -2.040 174.305 176.300 0.074 0.000 0.955 63 R CA -0.468 55.643 56.100 0.019 0.000 0.851 63 R CB 1.870 32.175 30.300 0.007 0.000 1.161 63 R HN 0.734 nan 8.270 nan 0.000 0.446 64 V N 4.476 124.433 119.914 0.072 0.000 2.524 64 V HA 0.451 4.573 4.120 0.003 0.000 0.297 64 V C 0.821 176.950 176.094 0.059 0.000 1.035 64 V CA 0.142 62.497 62.300 0.091 0.000 0.867 64 V CB 1.196 33.074 31.823 0.091 0.000 1.004 64 V HN 1.107 nan 8.190 nan 0.000 0.426 65 G N 4.973 113.804 108.800 0.052 0.000 2.583 65 G HA2 -0.255 3.707 3.960 0.003 0.000 0.292 65 G HA3 -0.255 3.707 3.960 0.003 0.000 0.292 65 G C 0.328 175.244 174.900 0.027 0.000 1.203 65 G CA 0.674 45.796 45.100 0.036 0.000 0.987 65 G HN 0.763 nan 8.290 nan 0.000 0.554 66 E N 1.413 121.628 120.200 0.025 0.000 2.394 66 E HA 0.331 4.683 4.350 0.003 0.000 0.191 66 E C 0.516 177.127 176.600 0.019 0.000 1.044 66 E CA 0.216 56.628 56.400 0.019 0.000 0.939 66 E CB 0.636 30.345 29.700 0.016 0.000 1.089 66 E HN 0.513 nan 8.360 nan 0.000 0.456 67 E N 1.147 121.361 120.200 0.024 0.000 2.343 67 E HA 0.269 4.620 4.350 0.003 0.000 0.270 67 E C -1.094 175.520 176.600 0.022 0.000 0.895 67 E CA -0.480 55.934 56.400 0.023 0.000 0.767 67 E CB 1.732 31.449 29.700 0.029 0.000 1.248 67 E HN -0.006 nan 8.360 nan 0.000 0.440 68 E N 0.514 120.723 120.200 0.015 0.000 2.312 68 E HA 0.735 5.087 4.350 0.003 0.000 0.267 68 E C -1.476 175.128 176.600 0.006 0.000 0.894 68 E CA -1.081 55.324 56.400 0.007 0.000 0.773 68 E CB 2.166 31.865 29.700 -0.001 0.000 1.241 68 E HN 0.474 nan 8.360 nan 0.000 0.432 69 A N 1.940 124.759 122.820 -0.001 0.000 2.572 69 A HA 0.466 4.788 4.320 0.003 0.000 0.295 69 A C -1.684 175.891 177.584 -0.015 0.000 1.072 69 A CA -0.690 51.346 52.037 -0.000 0.000 0.691 69 A CB 1.475 20.483 19.000 0.013 0.000 1.291 69 A HN 0.462 nan 8.150 nan 0.000 0.404 70 L N 2.394 123.610 121.223 -0.013 0.000 2.255 70 L HA 0.500 4.842 4.340 0.003 0.000 0.289 70 L C -1.314 175.541 176.870 -0.024 0.000 1.046 70 L CA -0.473 54.354 54.840 -0.022 0.000 0.816 70 L CB 0.471 42.520 42.059 -0.017 0.000 1.197 70 L HN 0.721 nan 8.230 nan 0.000 0.427 71 L N 5.604 126.804 121.223 -0.039 0.000 2.259 71 L HA 0.542 4.883 4.340 0.003 0.000 0.288 71 L C 0.241 177.074 176.870 -0.061 0.000 1.051 71 L CA 0.101 54.914 54.840 -0.046 0.000 0.824 71 L CB 1.082 43.107 42.059 -0.057 0.000 1.206 71 L HN 0.752 nan 8.230 nan 0.000 0.429 72 A N 6.202 128.987 122.820 -0.058 0.000 2.269 72 A HA 0.836 5.158 4.320 0.003 0.000 0.327 72 A C -2.535 174.985 177.584 -0.107 0.000 1.112 72 A CA -1.815 50.184 52.037 -0.064 0.000 0.865 72 A CB 0.164 19.141 19.000 -0.039 0.000 1.227 72 A HN 0.586 nan 8.150 nan 0.000 0.498 73 P HA 0.209 nan 4.420 nan 0.000 0.260 73 P C 0.910 178.126 177.300 -0.139 0.000 1.172 73 P CA 2.293 65.300 63.100 -0.156 0.000 0.760 73 P CB 0.423 32.075 31.700 -0.080 0.000 0.773 74 G N 2.067 110.707 108.800 -0.268 0.000 2.194 74 G HA2 -0.242 3.719 3.960 0.003 0.000 0.236 74 G HA3 -0.242 3.719 3.960 0.003 0.000 0.236 74 G C 0.083 175.029 174.900 0.077 0.000 0.987 74 G CA -0.309 44.786 45.100 -0.008 0.000 0.635 74 G HN 0.455 nan 8.290 nan 0.000 0.520 75 M N 0.942 120.492 119.600 -0.084 0.000 2.367 75 M HA 0.683 5.165 4.480 0.003 0.000 0.339 75 M C 0.212 176.559 176.300 0.078 0.000 1.177 75 M CA -0.003 55.314 55.300 0.028 0.000 1.068 75 M CB 2.038 34.636 32.600 -0.004 0.000 1.602 75 M HN 0.552 nan 8.290 nan 0.000 0.457 76 A N 1.807 124.738 122.820 0.184 0.000 2.435 76 A HA 0.962 5.284 4.320 0.003 0.000 0.304 76 A C -1.384 176.306 177.584 0.178 0.000 1.064 76 A CA -0.684 51.493 52.037 0.234 0.000 0.727 76 A CB 1.492 20.670 19.000 0.297 0.000 1.284 76 A HN 0.872 nan 8.150 nan 0.000 0.415 77 A N 0.865 123.809 122.820 0.206 0.000 2.393 77 A HA 0.730 5.052 4.320 0.003 0.000 0.306 77 A C -1.310 176.421 177.584 0.244 0.000 1.050 77 A CA -0.393 51.770 52.037 0.210 0.000 0.724 77 A CB 0.831 19.944 19.000 0.188 0.000 1.248 77 A HN 1.351 nan 8.150 nan 0.000 0.424 78 F N 2.550 122.533 119.950 0.056 0.000 2.415 78 F HA 0.629 5.157 4.527 0.003 0.000 0.348 78 F C 0.326 176.118 175.800 -0.014 0.000 1.119 78 F CA -0.431 57.569 58.000 0.000 0.000 1.069 78 F CB 1.494 40.489 39.000 -0.008 0.000 1.124 78 F HN 0.675 nan 8.300 nan 0.000 0.472 79 A N 8.798 131.205 122.820 -0.689 0.000 2.399 79 A HA 0.537 4.859 4.320 0.003 0.000 0.327 79 A C -2.761 174.314 177.584 -0.847 0.000 1.367 79 A CA -1.681 50.011 52.037 -0.574 0.000 0.842 79 A CB -0.159 18.483 19.000 -0.597 0.000 1.142 79 A HN 0.498 nan 8.150 nan 0.000 0.495 80 P HA 0.272 nan 4.420 nan 0.000 0.272 80 P C 0.262 177.452 177.300 -0.183 0.000 1.223 80 P CA 0.050 62.960 63.100 -0.317 0.000 0.784 80 P CB 0.954 32.719 31.700 0.108 0.000 0.923 81 A N 1.746 124.505 122.820 -0.102 0.000 2.565 81 A HA 0.355 4.677 4.320 0.003 0.000 0.237 81 A C 1.550 179.139 177.584 0.009 0.000 1.053 81 A CA 1.031 53.053 52.037 -0.024 0.000 0.755 81 A CB -1.580 17.426 19.000 0.010 0.000 0.980 81 A HN 0.911 nan 8.150 nan 0.000 0.506 82 G N 0.756 109.574 108.800 0.031 0.000 2.234 82 G HA2 0.152 4.113 3.960 0.003 0.000 0.235 82 G HA3 0.152 4.113 3.960 0.003 0.000 0.235 82 G C 0.567 175.483 174.900 0.026 0.000 0.997 82 G CA 0.439 45.557 45.100 0.031 0.000 0.623 82 G HN 2.280 nan 8.290 nan 0.000 0.514 83 A N 1.300 124.133 122.820 0.021 0.000 2.328 83 A HA 0.732 5.054 4.320 0.003 0.000 0.284 83 A C -2.145 175.487 177.584 0.079 0.000 1.160 83 A CA -1.166 50.891 52.037 0.033 0.000 0.818 83 A CB 0.674 19.683 19.000 0.015 0.000 1.087 83 A HN 0.134 nan 8.150 nan 0.000 0.504 84 P HA 0.244 nan 4.420 nan 0.000 0.271 84 P C -0.712 176.606 177.300 0.030 0.000 1.220 84 P CA 0.637 63.726 63.100 -0.019 0.000 0.768 84 P CB 0.453 32.139 31.700 -0.024 0.000 0.848 85 H N 1.022 120.001 119.070 -0.151 0.000 3.012 85 H HA 0.840 5.398 4.556 0.003 0.000 0.367 85 H C -0.827 174.505 175.328 0.007 0.000 1.211 85 H CA -1.162 54.851 56.048 -0.059 0.000 1.139 85 H CB 1.647 31.393 29.762 -0.027 0.000 1.838 85 H HN 0.577 nan 8.280 nan 0.000 0.550 86 G N -0.103 108.754 108.800 0.094 0.000 2.550 86 G HA2 0.523 4.485 3.960 0.003 0.000 0.293 86 G HA3 0.523 4.485 3.960 0.003 0.000 0.293 86 G C -1.384 173.499 174.900 -0.028 0.000 1.402 86 G CA -0.251 44.900 45.100 0.084 0.000 0.784 86 G HN 1.050 nan 8.290 nan 0.000 0.482 87 V N -2.515 117.365 119.914 -0.056 0.000 2.932 87 V HA 0.904 5.026 4.120 0.003 0.000 0.307 87 V C -0.896 175.162 176.094 -0.061 0.000 1.147 87 V CA -1.291 60.909 62.300 -0.166 0.000 0.951 87 V CB 1.792 33.390 31.823 -0.374 0.000 1.031 87 V HN 0.954 nan 8.190 nan 0.000 0.426 88 R N 2.338 122.801 120.500 -0.061 0.000 2.628 88 R HA 0.518 4.860 4.340 0.003 0.000 0.288 88 R C -1.121 175.162 176.300 -0.028 0.000 0.980 88 R CA -0.758 55.324 56.100 -0.031 0.000 0.891 88 R CB 2.086 32.370 30.300 -0.028 0.000 1.188 88 R HN 0.807 nan 8.270 nan 0.000 0.450 89 N N 2.261 120.953 118.700 -0.013 0.000 2.500 89 N HA 0.035 4.777 4.740 0.003 0.000 0.236 89 N C -0.282 175.219 175.510 -0.015 0.000 1.022 89 N CA -0.017 53.027 53.050 -0.011 0.000 0.935 89 N CB 0.962 39.452 38.487 0.004 0.000 1.147 89 N HN 0.525 nan 8.380 nan 0.000 0.512 90 E N 0.544 120.733 120.200 -0.019 0.000 2.465 90 E HA 0.045 4.397 4.350 0.003 0.000 0.195 90 E C 0.347 176.936 176.600 -0.019 0.000 1.028 90 E CA -0.019 56.370 56.400 -0.019 0.000 0.899 90 E CB 0.142 29.830 29.700 -0.019 0.000 1.032 90 E HN 0.664 nan 8.360 nan 0.000 0.468 91 S N -0.480 115.208 115.700 -0.020 0.000 2.694 91 S HA 0.550 5.022 4.470 0.003 0.000 0.278 91 S C 0.930 175.515 174.600 -0.025 0.000 1.152 91 S CA -0.156 58.031 58.200 -0.022 0.000 1.010 91 S CB 1.708 64.895 63.200 -0.022 0.000 1.104 91 S HN -0.000 nan 8.310 nan 0.000 0.547 92 A N 0.108 122.912 122.820 -0.027 0.000 2.423 92 A HA 0.605 4.927 4.320 0.003 0.000 0.246 92 A C 0.390 177.948 177.584 -0.042 0.000 1.278 92 A CA -0.444 51.574 52.037 -0.032 0.000 0.903 92 A CB -0.561 18.423 19.000 -0.027 0.000 0.997 92 A HN 0.592 nan 8.150 nan 0.000 0.510 93 S N 0.065 115.738 115.700 -0.044 0.000 2.627 93 S HA 0.631 5.103 4.470 0.003 0.000 0.283 93 S C -3.023 171.536 174.600 -0.068 0.000 1.127 93 S CA -1.091 57.073 58.200 -0.060 0.000 0.863 93 S CB 1.800 64.973 63.200 -0.044 0.000 1.121 93 S HN 0.053 nan 8.310 nan 0.000 0.479 94 P HA 0.479 nan 4.420 nan 0.000 0.272 94 P C -1.472 175.839 177.300 0.018 0.000 1.240 94 P CA -0.232 62.797 63.100 -0.117 0.000 0.791 94 P CB 0.461 31.928 31.700 -0.388 0.000 0.978 95 A N 1.721 124.612 122.820 0.119 0.000 2.475 95 A HA 0.752 5.074 4.320 0.003 0.000 0.301 95 A C -1.548 176.144 177.584 0.180 0.000 1.059 95 A CA -0.583 51.521 52.037 0.112 0.000 0.710 95 A CB 0.912 19.946 19.000 0.056 0.000 1.288 95 A HN 0.429 nan 8.150 nan 0.000 0.408 96 L N 2.233 123.525 121.223 0.115 0.000 2.381 96 L HA 0.601 4.943 4.340 0.003 0.000 0.274 96 L C -1.110 175.786 176.870 0.044 0.000 0.988 96 L CA -0.375 54.518 54.840 0.088 0.000 0.824 96 L CB 1.789 43.890 42.059 0.071 0.000 1.263 96 L HN 0.643 nan 8.230 nan 0.000 0.410 97 L N 3.669 124.928 121.223 0.059 0.000 2.354 97 L HA 0.560 4.902 4.340 0.003 0.000 0.269 97 L C -0.927 175.938 176.870 -0.008 0.000 1.005 97 L CA -0.876 53.980 54.840 0.027 0.000 0.819 97 L CB 2.500 44.593 42.059 0.057 0.000 1.311 97 L HN 0.340 nan 8.230 nan 0.000 0.423 98 L N 3.088 124.315 121.223 0.006 0.000 2.272 98 L HA 0.605 4.947 4.340 0.003 0.000 0.289 98 L C -0.767 175.986 176.870 -0.195 0.000 1.032 98 L CA -0.151 54.633 54.840 -0.095 0.000 0.810 98 L CB 1.483 43.546 42.059 0.007 0.000 1.205 98 L HN 0.292 nan 8.230 nan 0.000 0.422 99 V N 5.863 125.547 119.914 -0.382 0.000 2.487 99 V HA 0.583 4.705 4.120 0.003 0.000 0.298 99 V C -0.465 175.381 176.094 -0.414 0.000 1.028 99 V CA -0.721 61.292 62.300 -0.478 0.000 0.860 99 V CB 1.847 33.125 31.823 -0.909 0.000 0.991 99 V HN 0.493 nan 8.190 nan 0.000 0.427 100 V N 3.527 123.242 119.914 -0.332 0.000 2.495 100 V HA 0.630 4.752 4.120 0.003 0.000 0.298 100 V C 0.020 176.006 176.094 -0.180 0.000 1.031 100 V CA -0.251 61.929 62.300 -0.201 0.000 0.871 100 V CB 2.182 33.942 31.823 -0.104 0.000 0.988 100 V HN 0.955 nan 8.190 nan 0.000 0.432 101 T N 3.719 118.204 114.554 -0.115 0.000 2.848 101 T HA 0.816 5.167 4.350 0.003 0.000 0.285 101 T C -0.406 174.240 174.700 -0.089 0.000 0.995 101 T CA -0.429 61.584 62.100 -0.144 0.000 0.970 101 T CB 1.706 70.481 68.868 -0.156 0.000 0.976 101 T HN 1.014 nan 8.240 nan 0.000 0.441 102 A N 4.831 127.593 122.820 -0.096 0.000 2.459 102 A HA 0.853 5.174 4.320 0.003 0.000 0.296 102 A C -2.917 174.635 177.584 -0.052 0.000 1.039 102 A CA -1.628 50.380 52.037 -0.048 0.000 0.698 102 A CB 1.482 20.479 19.000 -0.005 0.000 1.261 102 A HN 0.524 nan 8.150 nan 0.000 0.405 103 P HA 0.260 nan 4.420 nan 0.000 0.289 103 P C -0.317 176.951 177.300 -0.054 0.000 1.299 103 P CA -0.658 62.424 63.100 -0.030 0.000 0.766 103 P CB 0.628 32.319 31.700 -0.015 0.000 1.226 104 R N 0.649 121.131 120.500 -0.030 0.000 2.484 104 R HA 0.176 4.518 4.340 0.003 0.000 0.293 104 R C -1.810 174.464 176.300 -0.043 0.000 1.023 104 R CA -0.852 55.229 56.100 -0.032 0.000 1.037 104 R CB -0.790 29.510 30.300 -0.000 0.000 0.951 104 R HN 0.345 nan 8.270 nan 0.000 0.418 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 105 P CB 0.000 31.674 31.700 -0.043 0.000 0.726