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 3cw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKVVIYSEPX XXEKCIEVFS DIQDCSSWSL SPVILIKVVR GCWILYEQPN DATA SEQUENCE FEGHSIPLEE GELELSGLWG IEDILERHEE AESDKPVVIG SIRHVV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 175.138 174.900 0.397 0.000 0.946 1 G CA 0.000 45.334 45.100 0.391 0.000 0.502 2 K N -0.905 119.756 120.400 0.435 0.000 2.571 2 K HA 0.593 4.906 4.320 -0.012 0.000 0.252 2 K C -2.121 174.312 176.600 -0.278 0.000 0.956 2 K CA -0.715 55.551 56.287 -0.035 0.000 0.822 2 K CB 2.626 34.949 32.500 -0.294 0.000 1.286 2 K HN 0.914 nan 8.250 nan 0.000 0.439 3 V N 5.427 124.858 119.914 -0.805 0.000 2.588 3 V HA 0.694 4.807 4.120 -0.012 0.000 0.304 3 V C -1.181 174.543 176.094 -0.615 0.000 1.042 3 V CA -0.464 61.338 62.300 -0.831 0.000 0.877 3 V CB 1.766 32.743 31.823 -1.410 0.000 0.996 3 V HN 0.567 nan 8.190 nan 0.000 0.425 4 V N 5.389 125.042 119.914 -0.436 0.000 2.628 4 V HA 0.726 4.838 4.120 -0.012 0.000 0.306 4 V C -0.541 175.310 176.094 -0.405 0.000 1.045 4 V CA -0.654 61.385 62.300 -0.435 0.000 0.905 4 V CB 1.802 33.348 31.823 -0.462 0.000 0.997 4 V HN 0.741 nan 8.190 nan 0.000 0.436 5 I N 4.381 124.708 120.570 -0.405 0.000 2.410 5 I HA 0.419 4.581 4.170 -0.012 0.000 0.286 5 I C -1.258 174.658 176.117 -0.335 0.000 1.009 5 I CA -0.451 60.692 61.300 -0.262 0.000 1.111 5 I CB 1.697 39.647 38.000 -0.084 0.000 1.262 5 I HN 0.645 nan 8.210 nan 0.000 0.443 6 Y N 4.873 125.146 120.300 -0.046 0.000 2.477 6 Y HA 0.158 4.703 4.550 -0.007 0.000 0.349 6 Y C 1.569 177.454 175.900 -0.025 0.000 0.977 6 Y CA -0.144 57.932 58.100 -0.040 0.000 1.214 6 Y CB 1.134 39.571 38.460 -0.037 0.000 1.124 6 Y HN 0.587 nan 8.280 nan 0.000 0.521 7 S N 1.717 117.461 115.700 0.074 0.000 2.368 7 S HA -0.172 4.291 4.470 -0.012 0.000 0.224 7 S C 0.636 175.272 174.600 0.061 0.000 1.029 7 S CA 1.285 59.517 58.200 0.053 0.000 0.988 7 S CB -0.170 63.039 63.200 0.016 0.000 0.838 7 S HN 0.784 nan 8.310 nan 0.000 0.462 8 E N 1.647 121.888 120.200 0.067 0.000 3.170 8 E HA 0.302 4.644 4.350 -0.012 0.000 0.212 8 E C -2.823 173.802 176.600 0.042 0.000 1.143 8 E CA -1.940 54.486 56.400 0.045 0.000 1.139 8 E CB 0.389 30.106 29.700 0.029 0.000 1.346 8 E HN 0.275 nan 8.360 nan 0.000 0.432 14 K N 0.620 121.090 120.400 0.117 0.000 2.319 14 K HA 0.355 4.668 4.320 -0.012 0.000 0.265 14 K C -0.267 176.360 176.600 0.044 0.000 1.000 14 K CA 0.161 56.486 56.287 0.062 0.000 0.943 14 K CB 0.263 32.770 32.500 0.010 0.000 0.950 14 K HN 0.574 nan 8.250 nan 0.000 0.485 15 C N -0.248 118.987 119.300 -0.108 0.000 3.311 15 C HA 0.558 5.011 4.460 -0.012 0.000 0.325 15 C C -0.657 174.171 174.990 -0.271 0.000 1.352 15 C CA -1.256 57.583 59.018 -0.299 0.000 1.308 15 C CB -0.041 27.225 27.740 -0.791 0.000 1.619 15 C HN 0.755 nan 8.230 nan 0.000 0.469 16 I N 2.035 122.421 120.570 -0.307 0.000 2.312 16 I HA 0.310 4.473 4.170 -0.012 0.000 0.291 16 I C 0.227 176.175 176.117 -0.281 0.000 1.031 16 I CA 0.282 61.398 61.300 -0.307 0.000 1.293 16 I CB 0.886 38.633 38.000 -0.421 0.000 1.403 16 I HN 0.669 nan 8.210 nan 0.000 0.484 17 E N 5.992 126.070 120.200 -0.203 0.000 2.081 17 E HA 0.330 4.673 4.350 -0.012 0.000 0.281 17 E C -1.024 175.474 176.600 -0.169 0.000 0.986 17 E CA -0.509 55.758 56.400 -0.221 0.000 0.796 17 E CB 1.814 31.478 29.700 -0.061 0.000 1.085 17 E HN 0.304 nan 8.360 nan 0.000 0.398 18 V N 4.755 124.466 119.914 -0.338 0.000 2.350 18 V HA 0.174 4.287 4.120 -0.012 0.000 0.276 18 V C -0.076 175.838 176.094 -0.300 0.000 1.028 18 V CA -0.224 61.956 62.300 -0.199 0.000 0.860 18 V CB 0.403 32.082 31.823 -0.240 0.000 0.990 18 V HN 0.725 nan 8.190 nan 0.000 0.453 19 F N 2.136 122.131 119.950 0.075 0.000 2.682 19 F HA 0.283 4.804 4.527 -0.011 0.000 0.308 19 F C 1.139 177.002 175.800 0.105 0.000 1.093 19 F CA 0.076 58.142 58.000 0.111 0.000 1.244 19 F CB 0.761 39.800 39.000 0.065 0.000 1.052 19 F HN 0.626 nan 8.300 nan 0.000 0.573 20 S N -2.454 113.468 115.700 0.369 0.000 2.672 20 S HA 0.283 4.746 4.470 -0.012 0.000 0.271 20 S C -1.427 173.417 174.600 0.406 0.000 1.171 20 S CA -1.279 57.101 58.200 0.299 0.000 0.817 20 S CB 1.387 64.749 63.200 0.270 0.000 1.150 20 S HN -0.114 nan 8.310 nan 0.000 0.478 21 D N 0.923 121.536 120.400 0.355 0.000 2.488 21 D HA 0.274 4.907 4.640 -0.012 0.000 0.238 21 D C -0.473 176.051 176.300 0.374 0.000 1.138 21 D CA 0.521 54.753 54.000 0.387 0.000 0.873 21 D CB 0.344 41.328 40.800 0.306 0.000 1.183 21 D HN 0.411 nan 8.370 nan 0.000 0.458 22 I N 2.557 123.362 120.570 0.393 0.000 2.448 22 I HA 0.030 4.193 4.170 -0.012 0.000 0.281 22 I C 1.255 177.415 176.117 0.072 0.000 1.027 22 I CA -0.258 61.175 61.300 0.222 0.000 1.111 22 I CB 1.486 39.588 38.000 0.170 0.000 1.236 22 I HN 0.257 nan 8.210 nan 0.000 0.452 23 Q N 2.086 121.859 119.800 -0.045 0.000 2.364 23 Q HA -0.074 4.259 4.340 -0.012 0.000 0.207 23 Q C -0.138 175.609 176.000 -0.423 0.000 0.970 23 Q CA 1.011 56.552 55.803 -0.437 0.000 0.888 23 Q CB 0.435 29.007 28.738 -0.276 0.000 0.951 23 Q HN 0.502 nan 8.270 nan 0.000 0.469 24 D N -1.354 118.889 120.400 -0.261 0.000 2.470 24 D HA 0.139 4.771 4.640 -0.012 0.000 0.233 24 D C -0.830 175.267 176.300 -0.338 0.000 1.372 24 D CA -0.491 53.348 54.000 -0.268 0.000 0.994 24 D CB 0.715 41.409 40.800 -0.176 0.000 1.377 24 D HN -0.026 nan 8.370 nan 0.000 0.586 25 C N 2.053 121.018 119.300 -0.558 0.000 2.974 25 C HA 0.097 4.549 4.460 -0.012 0.000 0.282 25 C C 2.323 176.891 174.990 -0.702 0.000 1.292 25 C CA 0.316 58.617 59.018 -1.195 0.000 1.710 25 C CB -1.357 25.444 27.740 -1.565 0.000 2.036 25 C HN 0.691 nan 8.230 nan 0.000 0.629 26 S N 1.886 117.391 115.700 -0.324 0.000 2.442 26 S HA -0.150 4.313 4.470 -0.012 0.000 0.236 26 S C 1.726 176.315 174.600 -0.017 0.000 1.007 26 S CA 1.736 59.853 58.200 -0.138 0.000 0.965 26 S CB -0.560 62.575 63.200 -0.110 0.000 0.773 26 S HN 0.727 nan 8.310 nan 0.000 0.504 27 S N -0.831 114.893 115.700 0.041 0.000 2.527 27 S HA 0.120 4.583 4.470 -0.012 0.000 0.222 27 S C 0.006 174.784 174.600 0.296 0.000 0.985 27 S CA -0.671 57.621 58.200 0.153 0.000 0.921 27 S CB -0.656 62.642 63.200 0.163 0.000 0.772 27 S HN 0.579 nan 8.310 nan 0.000 0.529 28 W N 3.076 124.386 121.300 0.017 0.000 2.381 28 W HA 0.540 5.192 4.660 -0.013 0.000 0.321 28 W C 0.602 177.134 176.519 0.021 0.000 1.407 28 W CA -1.466 55.889 57.345 0.018 0.000 1.274 28 W CB -0.342 29.130 29.460 0.021 0.000 1.310 28 W HN 0.120 nan 8.180 nan 0.000 0.551 29 S N 5.152 120.975 115.700 0.205 0.000 2.404 29 S HA 0.554 5.017 4.470 -0.012 0.000 0.309 29 S C 0.406 175.069 174.600 0.106 0.000 1.076 29 S CA -0.527 57.749 58.200 0.126 0.000 1.095 29 S CB -0.217 63.029 63.200 0.077 0.000 0.972 29 S HN 0.403 nan 8.310 nan 0.000 0.484 30 L N 3.340 124.633 121.223 0.116 0.000 2.644 30 L HA 0.666 4.999 4.340 -0.012 0.000 0.187 30 L C 0.416 177.323 176.870 0.061 0.000 1.767 30 L CA -0.770 54.126 54.840 0.093 0.000 3.065 30 L CB -0.094 42.039 42.059 0.124 0.000 2.923 30 L HN 0.454 nan 8.230 nan 0.000 0.799 31 S N -1.670 114.063 115.700 0.055 0.000 2.638 31 S HA 0.335 4.797 4.470 -0.012 0.000 0.274 31 S C -2.320 172.297 174.600 0.028 0.000 1.157 31 S CA -0.655 57.566 58.200 0.037 0.000 0.826 31 S CB 1.969 65.187 63.200 0.030 0.000 1.139 31 S HN 0.100 nan 8.310 nan 0.000 0.474 32 P HA 0.044 nan 4.420 nan 0.000 0.220 32 P C -0.439 176.858 177.300 -0.005 0.000 1.148 32 P CA 0.884 63.987 63.100 0.006 0.000 0.803 32 P CB 0.184 31.886 31.700 0.003 0.000 0.782 33 V N 1.197 121.112 119.914 0.002 0.000 2.482 33 V HA 0.356 4.469 4.120 -0.012 0.000 0.295 33 V C 0.004 176.106 176.094 0.012 0.000 1.026 33 V CA -0.785 61.513 62.300 -0.003 0.000 0.856 33 V CB 1.810 33.629 31.823 -0.007 0.000 1.001 33 V HN -0.075 nan 8.190 nan 0.000 0.424 34 I N 2.484 123.062 120.570 0.015 0.000 2.892 34 I HA 0.776 4.939 4.170 -0.012 0.000 0.306 34 I C -1.392 174.752 176.117 0.044 0.000 1.078 34 I CA -1.284 60.041 61.300 0.041 0.000 1.032 34 I CB 2.375 40.404 38.000 0.049 0.000 1.229 34 I HN 0.478 nan 8.210 nan 0.000 0.435 35 L N 5.411 126.690 121.223 0.094 0.000 2.298 35 L HA 0.547 4.880 4.340 -0.012 0.000 0.284 35 L C -0.903 176.041 176.870 0.124 0.000 1.013 35 L CA -0.393 54.511 54.840 0.107 0.000 0.824 35 L CB 1.132 43.267 42.059 0.128 0.000 1.221 35 L HN 0.434 nan 8.230 nan 0.000 0.418 36 I N 5.187 125.787 120.570 0.050 0.000 2.304 36 I HA 0.319 4.482 4.170 -0.012 0.000 0.291 36 I C 0.014 176.131 176.117 0.000 0.000 1.018 36 I CA -0.312 60.987 61.300 -0.002 0.000 1.260 36 I CB 1.100 39.087 38.000 -0.023 0.000 1.390 36 I HN 0.644 nan 8.210 nan 0.000 0.475 37 K N 6.532 126.916 120.400 -0.027 0.000 2.464 37 K HA 0.434 4.747 4.320 -0.012 0.000 0.252 37 K C -1.245 175.299 176.600 -0.093 0.000 1.000 37 K CA -0.451 55.831 56.287 -0.009 0.000 0.951 37 K CB 1.281 33.837 32.500 0.092 0.000 1.183 37 K HN 0.359 nan 8.250 nan 0.000 0.445 38 V N 5.746 125.621 119.914 -0.065 0.000 2.387 38 V HA -0.005 4.107 4.120 -0.012 0.000 0.260 38 V C 1.247 177.343 176.094 0.004 0.000 1.054 38 V CA -0.126 62.137 62.300 -0.062 0.000 0.967 38 V CB 1.008 32.867 31.823 0.059 0.000 1.036 38 V HN 0.678 nan 8.190 nan 0.000 0.481 39 V N 5.772 125.674 119.914 -0.019 0.000 2.488 39 V HA 0.035 4.148 4.120 -0.012 0.000 0.246 39 V C 0.900 177.035 176.094 0.069 0.000 1.046 39 V CA 1.493 63.801 62.300 0.014 0.000 1.053 39 V CB -0.580 31.229 31.823 -0.023 0.000 0.679 39 V HN 1.018 nan 8.190 nan 0.000 0.458 40 R N -1.722 118.856 120.500 0.130 0.000 2.664 40 R HA 0.590 4.923 4.340 -0.012 0.000 0.266 40 R C -0.076 176.389 176.300 0.276 0.000 1.046 40 R CA -0.135 56.062 56.100 0.163 0.000 0.885 40 R CB 1.145 31.522 30.300 0.128 0.000 1.254 40 R HN 0.423 nan 8.270 nan 0.000 0.465 41 G N 0.188 109.105 108.800 0.194 0.000 2.660 41 G HA2 -0.126 3.827 3.960 -0.012 0.000 0.215 41 G HA3 -0.126 3.827 3.960 -0.012 0.000 0.215 41 G C -0.959 174.027 174.900 0.143 0.000 1.345 41 G CA -0.322 44.865 45.100 0.145 0.000 0.877 41 G HN 0.858 nan 8.290 nan 0.000 0.549 42 C N -1.147 118.120 119.300 -0.055 0.000 2.634 42 C HA 0.930 5.383 4.460 -0.012 0.000 0.313 42 C C -0.540 174.312 174.990 -0.230 0.000 1.198 42 C CA -0.457 58.558 59.018 -0.004 0.000 1.605 42 C CB 1.040 28.751 27.740 -0.049 0.000 2.196 42 C HN 0.739 nan 8.230 nan 0.000 0.486 43 W N 1.066 122.400 121.300 0.056 0.000 3.047 43 W HA 0.811 5.464 4.660 -0.011 0.000 0.341 43 W C -0.884 175.651 176.519 0.027 0.000 1.225 43 W CA -0.692 56.695 57.345 0.070 0.000 1.150 43 W CB 0.761 30.266 29.460 0.076 0.000 1.470 43 W HN 0.333 nan 8.180 nan 0.000 0.578 44 I N 2.542 123.285 120.570 0.289 0.000 2.534 44 I HA 0.328 4.490 4.170 -0.012 0.000 0.288 44 I C -0.882 175.299 176.117 0.107 0.000 1.077 44 I CA -0.903 60.441 61.300 0.072 0.000 1.051 44 I CB 1.300 39.236 38.000 -0.107 0.000 1.234 44 I HN 0.064 nan 8.210 nan 0.000 0.425 45 L N 6.302 127.559 121.223 0.057 0.000 2.275 45 L HA 0.478 4.811 4.340 -0.012 0.000 0.288 45 L C -1.086 175.844 176.870 0.100 0.000 1.046 45 L CA -0.577 54.370 54.840 0.178 0.000 0.805 45 L CB 0.705 42.911 42.059 0.244 0.000 1.193 45 L HN 0.447 nan 8.230 nan 0.000 0.426 46 Y N 0.771 121.176 120.300 0.176 0.000 2.446 46 Y HA 0.110 4.653 4.550 -0.011 0.000 0.338 46 Y C 1.150 176.830 175.900 -0.367 0.000 1.055 46 Y CA -0.459 57.617 58.100 -0.040 0.000 1.101 46 Y CB 1.952 40.416 38.460 0.007 0.000 1.221 46 Y HN 0.622 nan 8.280 nan 0.000 0.460 47 E N 1.252 120.999 120.200 -0.754 0.000 2.150 47 E HA -0.106 4.237 4.350 -0.012 0.000 0.193 47 E C -0.461 175.806 176.600 -0.554 0.000 0.985 47 E CA 0.990 56.606 56.400 -1.306 0.000 0.814 47 E CB 0.360 29.085 29.700 -1.625 0.000 0.752 47 E HN 0.710 nan 8.360 nan 0.000 0.466 48 Q N 0.166 119.774 119.800 -0.320 0.000 2.416 48 Q HA 0.425 4.758 4.340 -0.012 0.000 0.279 48 Q C -2.567 173.286 176.000 -0.246 0.000 1.101 48 Q CA -2.588 53.070 55.803 -0.243 0.000 0.830 48 Q CB 1.931 30.545 28.738 -0.206 0.000 1.402 48 Q HN -0.005 nan 8.270 nan 0.000 0.445 49 P HA -0.046 nan 4.420 nan 0.000 0.271 49 P C -0.681 176.359 177.300 -0.433 0.000 1.233 49 P CA 0.097 62.996 63.100 -0.334 0.000 0.789 49 P CB 0.349 31.898 31.700 -0.252 0.000 0.951 50 N N 0.289 118.593 118.700 -0.660 0.000 2.747 50 N HA -0.204 4.528 4.740 -0.012 0.000 0.249 50 N C -0.520 174.562 175.510 -0.714 0.000 1.107 50 N CA 0.805 53.415 53.050 -0.734 0.000 0.707 50 N CB -2.037 36.248 38.487 -0.337 0.000 1.054 50 N HN 0.551 nan 8.380 nan 0.000 0.555 51 F N -1.705 117.952 119.950 -0.488 0.000 2.969 51 F HA -0.274 4.245 4.527 -0.013 0.000 0.273 51 F C 0.619 175.774 175.800 -1.076 0.000 0.986 51 F CA 0.832 58.096 58.000 -1.227 0.000 0.926 51 F CB -1.162 37.244 39.000 -0.991 0.000 0.887 51 F HN 0.050 nan 8.300 nan 0.000 0.816 52 E N 0.115 120.035 120.200 -0.468 0.000 2.378 52 E HA 0.796 5.138 4.350 -0.012 0.000 0.265 52 E C 0.751 177.339 176.600 -0.018 0.000 0.932 52 E CA -0.093 56.203 56.400 -0.174 0.000 0.795 52 E CB 1.832 31.444 29.700 -0.147 0.000 1.296 52 E HN 0.424 nan 8.360 nan 0.000 0.438 53 G N 0.537 109.356 108.800 0.031 0.000 2.681 53 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.220 53 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.220 53 G C -0.402 174.591 174.900 0.155 0.000 1.353 53 G CA -0.402 44.725 45.100 0.045 0.000 0.872 53 G HN 0.626 nan 8.290 nan 0.000 0.557 54 H N 0.313 119.315 119.070 -0.113 0.000 2.836 54 H HA 0.432 4.980 4.556 -0.012 0.000 0.368 54 H C 0.927 176.235 175.328 -0.033 0.000 1.164 54 H CA 0.762 56.806 56.048 -0.008 0.000 1.425 54 H CB 0.734 30.581 29.762 0.142 0.000 1.414 54 H HN 0.891 nan 8.280 nan 0.000 0.614 55 S N 1.664 117.474 115.700 0.185 0.000 2.588 55 S HA 0.575 5.038 4.470 -0.012 0.000 0.275 55 S C -0.770 173.920 174.600 0.149 0.000 1.130 55 S CA -1.001 57.212 58.200 0.021 0.000 0.855 55 S CB 1.738 64.751 63.200 -0.310 0.000 1.116 55 S HN 0.502 nan 8.310 nan 0.000 0.472 56 I N 2.479 123.108 120.570 0.098 0.000 2.448 56 I HA 0.389 4.552 4.170 -0.012 0.000 0.281 56 I C -2.573 173.553 176.117 0.016 0.000 1.027 56 I CA -2.266 59.083 61.300 0.081 0.000 1.111 56 I CB 2.530 40.587 38.000 0.095 0.000 1.236 56 I HN 0.480 nan 8.210 nan 0.000 0.452 57 P HA 0.388 nan 4.420 nan 0.000 0.279 57 P C -1.140 176.190 177.300 0.049 0.000 1.239 57 P CA -0.206 62.901 63.100 0.012 0.000 0.789 57 P CB 1.643 33.344 31.700 0.000 0.000 0.933 58 L N 1.932 123.210 121.223 0.092 0.000 2.422 58 L HA 0.490 4.823 4.340 -0.012 0.000 0.264 58 L C 0.456 177.414 176.870 0.146 0.000 0.984 58 L CA -0.622 54.286 54.840 0.113 0.000 0.819 58 L CB 2.677 44.817 42.059 0.134 0.000 1.330 58 L HN 0.342 nan 8.230 nan 0.000 0.410 59 E N 0.533 120.800 120.200 0.111 0.000 2.370 59 E HA 0.261 4.604 4.350 -0.012 0.000 0.259 59 E C -1.088 175.578 176.600 0.111 0.000 0.947 59 E CA -1.014 55.454 56.400 0.113 0.000 0.809 59 E CB 1.973 31.713 29.700 0.067 0.000 1.300 59 E HN 0.507 nan 8.360 nan 0.000 0.419 60 E N 0.311 120.573 120.200 0.104 0.000 2.765 60 E HA 0.138 4.481 4.350 -0.012 0.000 0.256 60 E C -0.228 176.406 176.600 0.056 0.000 0.935 60 E CA 0.711 57.162 56.400 0.084 0.000 0.954 60 E CB 0.040 29.783 29.700 0.071 0.000 0.908 60 E HN 0.654 nan 8.360 nan 0.000 0.500 61 G N 3.506 112.333 108.800 0.045 0.000 2.369 61 G HA2 -0.022 3.930 3.960 -0.012 0.000 0.295 61 G HA3 -0.022 3.930 3.960 -0.012 0.000 0.295 61 G C -1.436 173.478 174.900 0.023 0.000 1.298 61 G CA -0.855 44.264 45.100 0.031 0.000 0.940 61 G HN 0.532 nan 8.290 nan 0.000 0.536 62 E N -0.962 119.248 120.200 0.018 0.000 2.212 62 E HA 0.638 4.981 4.350 -0.012 0.000 0.268 62 E C -1.250 175.356 176.600 0.009 0.000 0.902 62 E CA -0.800 55.609 56.400 0.017 0.000 0.779 62 E CB 2.596 32.306 29.700 0.016 0.000 1.172 62 E HN 0.511 nan 8.360 nan 0.000 0.409 63 L N 2.284 123.511 121.223 0.007 0.000 2.439 63 L HA 0.272 4.605 4.340 -0.012 0.000 0.270 63 L C -1.026 175.840 176.870 -0.005 0.000 0.972 63 L CA -0.311 54.527 54.840 -0.003 0.000 0.836 63 L CB 1.891 43.945 42.059 -0.008 0.000 1.255 63 L HN 0.512 nan 8.230 nan 0.000 0.404 64 E N 5.298 125.491 120.200 -0.012 0.000 1.996 64 E HA 0.257 4.600 4.350 -0.012 0.000 0.280 64 E C -1.148 175.433 176.600 -0.031 0.000 1.092 64 E CA -0.266 56.125 56.400 -0.014 0.000 0.862 64 E CB 0.598 30.288 29.700 -0.017 0.000 1.066 64 E HN 0.685 nan 8.360 nan 0.000 0.396 65 L N 3.945 125.146 121.223 -0.036 0.000 2.334 65 L HA 0.392 4.725 4.340 -0.012 0.000 0.277 65 L C -0.223 176.602 176.870 -0.075 0.000 1.075 65 L CA -0.008 54.788 54.840 -0.074 0.000 0.804 65 L CB 1.166 43.174 42.059 -0.085 0.000 1.174 65 L HN 0.737 nan 8.230 nan 0.000 0.438 66 S N 1.871 117.505 115.700 -0.109 0.000 2.655 66 S HA 0.854 5.316 4.470 -0.012 0.000 0.266 66 S C -0.398 174.122 174.600 -0.133 0.000 1.149 66 S CA -0.165 57.978 58.200 -0.094 0.000 0.818 66 S CB 1.280 64.445 63.200 -0.057 0.000 1.130 66 S HN 1.345 nan 8.310 nan 0.000 0.476 67 G N -0.196 108.544 108.800 -0.100 0.000 2.698 67 G HA2 0.052 4.005 3.960 -0.012 0.000 0.225 67 G HA3 0.052 4.005 3.960 -0.012 0.000 0.225 67 G C -1.294 173.527 174.900 -0.130 0.000 1.345 67 G CA -0.378 44.661 45.100 -0.101 0.000 0.871 67 G HN 1.287 nan 8.290 nan 0.000 0.540 68 L N -1.212 119.951 121.223 -0.100 0.000 2.334 68 L HA 0.616 4.949 4.340 -0.012 0.000 0.273 68 L C 0.275 177.105 176.870 -0.066 0.000 1.013 68 L CA -0.932 53.873 54.840 -0.058 0.000 0.816 68 L CB 1.662 43.730 42.059 0.016 0.000 1.278 68 L HN 0.683 nan 8.230 nan 0.000 0.431 69 W N 1.480 122.757 121.300 -0.038 0.000 2.148 69 W HA 0.409 5.064 4.660 -0.009 0.000 0.347 69 W C 1.156 177.615 176.519 -0.101 0.000 1.288 69 W CA 1.829 59.135 57.345 -0.066 0.000 1.252 69 W CB 0.101 29.482 29.460 -0.131 0.000 1.156 69 W HN 0.834 nan 8.180 nan 0.000 0.580 70 G N 1.187 110.122 108.800 0.224 0.000 2.632 70 G HA2 -0.209 3.743 3.960 -0.012 0.000 0.224 70 G HA3 -0.209 3.743 3.960 -0.012 0.000 0.224 70 G C -1.350 173.643 174.900 0.154 0.000 1.341 70 G CA -0.698 44.514 45.100 0.187 0.000 0.880 70 G HN 0.462 nan 8.290 nan 0.000 0.566 71 I N 0.977 121.622 120.570 0.126 0.000 2.433 71 I HA 0.508 4.671 4.170 -0.012 0.000 0.292 71 I C 0.233 176.380 176.117 0.051 0.000 1.001 71 I CA -0.410 60.937 61.300 0.079 0.000 1.119 71 I CB 1.577 39.623 38.000 0.078 0.000 1.289 71 I HN 0.729 nan 8.210 nan 0.000 0.438 72 E N 4.875 125.095 120.200 0.033 0.000 2.795 72 E HA 0.170 4.513 4.350 -0.012 0.000 0.226 72 E C 0.039 176.648 176.600 0.015 0.000 1.088 72 E CA -0.411 56.003 56.400 0.023 0.000 0.812 72 E CB 0.625 30.336 29.700 0.018 0.000 1.328 72 E HN 0.439 nan 8.360 nan 0.000 0.410 73 D N 2.638 123.046 120.400 0.014 0.000 2.569 73 D HA -0.298 4.335 4.640 -0.012 0.000 0.191 73 D C 1.557 177.856 176.300 -0.001 0.000 1.042 73 D CA 1.640 55.644 54.000 0.006 0.000 0.873 73 D CB 0.027 40.831 40.800 0.007 0.000 0.946 73 D HN 0.577 nan 8.370 nan 0.000 0.467 74 I N -0.252 120.320 120.570 0.003 0.000 2.530 74 I HA -0.222 3.941 4.170 -0.012 0.000 0.257 74 I C 1.669 177.788 176.117 0.004 0.000 1.179 74 I CA 0.856 62.158 61.300 0.003 0.000 1.440 74 I CB -0.044 37.961 38.000 0.008 0.000 1.087 74 I HN 0.036 nan 8.210 nan 0.000 0.440 75 L N -0.849 120.377 121.223 0.005 0.000 2.906 75 L HA 0.147 4.480 4.340 -0.012 0.000 0.255 75 L C 1.803 178.674 176.870 0.002 0.000 1.166 75 L CA -0.146 54.700 54.840 0.011 0.000 0.977 75 L CB 0.041 42.109 42.059 0.014 0.000 1.313 75 L HN -0.010 nan 8.230 nan 0.000 0.549 76 E N 1.260 121.452 120.200 -0.013 0.000 2.150 76 E HA -0.012 4.331 4.350 -0.012 0.000 0.193 76 E C 0.772 177.344 176.600 -0.048 0.000 0.985 76 E CA 0.619 57.007 56.400 -0.021 0.000 0.814 76 E CB 0.102 29.792 29.700 -0.017 0.000 0.752 76 E HN 0.460 nan 8.360 nan 0.000 0.466 77 R N 0.169 120.604 120.500 -0.108 0.000 2.679 77 R HA 0.069 4.401 4.340 -0.012 0.000 0.269 77 R C 0.625 176.811 176.300 -0.190 0.000 1.076 77 R CA -0.194 55.768 56.100 -0.230 0.000 1.160 77 R CB 0.377 30.423 30.300 -0.423 0.000 1.054 77 R HN 0.251 nan 8.270 nan 0.000 0.507 78 H N -1.171 117.897 119.070 -0.005 0.000 4.806 78 H HA -0.237 4.314 4.556 -0.009 0.000 0.061 78 H C 0.053 175.376 175.328 -0.009 0.000 0.604 78 H CA 1.886 57.930 56.048 -0.006 0.000 0.938 78 H CB -0.836 28.922 29.762 -0.006 0.000 0.431 78 H HN 0.862 nan 8.280 nan 0.000 0.803 79 E N 1.098 121.377 120.200 0.130 0.000 2.456 79 E HA 0.496 4.839 4.350 -0.012 0.000 0.278 79 E C -0.848 175.767 176.600 0.026 0.000 1.034 79 E CA -0.828 55.606 56.400 0.056 0.000 0.846 79 E CB 2.278 32.005 29.700 0.045 0.000 1.460 79 E HN 0.063 nan 8.360 nan 0.000 0.463 80 E N 0.548 120.749 120.200 0.002 0.000 2.290 80 E HA 0.375 4.718 4.350 -0.012 0.000 0.277 80 E C -1.030 175.563 176.600 -0.013 0.000 1.035 80 E CA -0.041 56.349 56.400 -0.018 0.000 0.873 80 E CB 1.078 30.753 29.700 -0.042 0.000 1.029 80 E HN 0.591 nan 8.360 nan 0.000 0.419 81 A N 5.165 127.979 122.820 -0.012 0.000 2.395 81 A HA 0.163 4.476 4.320 -0.012 0.000 0.286 81 A C 0.047 177.621 177.584 -0.017 0.000 1.193 81 A CA -0.303 51.730 52.037 -0.006 0.000 0.852 81 A CB -0.084 18.917 19.000 0.001 0.000 1.118 81 A HN 0.758 nan 8.150 nan 0.000 0.524 82 E N 1.113 121.304 120.200 -0.015 0.000 2.409 82 E HA 0.352 4.695 4.350 -0.012 0.000 0.257 82 E C 0.208 176.800 176.600 -0.012 0.000 1.150 82 E CA 0.219 56.608 56.400 -0.019 0.000 0.942 82 E CB 0.698 30.390 29.700 -0.014 0.000 0.979 82 E HN 0.617 nan 8.360 nan 0.000 0.447 83 S N -0.207 115.486 115.700 -0.012 0.000 2.595 83 S HA 0.147 4.610 4.470 -0.012 0.000 0.281 83 S C -0.187 174.414 174.600 0.001 0.000 1.117 83 S CA -0.782 57.416 58.200 -0.003 0.000 0.873 83 S CB 1.358 64.557 63.200 -0.002 0.000 1.108 83 S HN 0.465 nan 8.310 nan 0.000 0.477 84 D N 1.233 121.637 120.400 0.006 0.000 2.277 84 D HA 0.053 4.686 4.640 -0.012 0.000 0.208 84 D C 0.017 176.325 176.300 0.014 0.000 0.962 84 D CA 0.798 54.803 54.000 0.009 0.000 0.865 84 D CB 0.182 40.988 40.800 0.009 0.000 0.939 84 D HN 0.381 nan 8.370 nan 0.000 0.510 85 K N 1.607 122.017 120.400 0.017 0.000 2.276 85 K HA 0.199 4.512 4.320 -0.012 0.000 0.283 85 K C -2.466 174.152 176.600 0.029 0.000 1.044 85 K CA -1.609 54.693 56.287 0.026 0.000 0.944 85 K CB 1.173 33.691 32.500 0.031 0.000 1.012 85 K HN -0.171 nan 8.250 nan 0.000 0.472 86 P HA -0.098 nan 4.420 nan 0.000 0.266 86 P C -0.710 176.623 177.300 0.056 0.000 1.193 86 P CA -0.212 62.915 63.100 0.045 0.000 0.770 86 P CB 0.456 32.189 31.700 0.056 0.000 0.836 87 V N 4.005 123.948 119.914 0.049 0.000 2.599 87 V HA -0.008 4.105 4.120 -0.012 0.000 0.300 87 V C 0.505 176.669 176.094 0.118 0.000 1.034 87 V CA 0.492 62.823 62.300 0.052 0.000 1.115 87 V CB 0.572 32.405 31.823 0.017 0.000 0.934 87 V HN 0.213 nan 8.190 nan 0.000 0.485 88 V N 7.111 127.135 119.914 0.183 0.000 2.417 88 V HA 0.489 4.602 4.120 -0.012 0.000 0.291 88 V C -0.082 176.199 176.094 0.312 0.000 1.024 88 V CA -0.434 61.990 62.300 0.206 0.000 0.861 88 V CB 1.709 33.632 31.823 0.166 0.000 0.985 88 V HN 0.634 nan 8.190 nan 0.000 0.436 89 I N 3.405 124.080 120.570 0.174 0.000 2.378 89 I HA 0.421 4.584 4.170 -0.012 0.000 0.291 89 I C 1.406 177.483 176.117 -0.067 0.000 0.992 89 I CA -0.219 61.168 61.300 0.146 0.000 1.154 89 I CB 1.948 39.994 38.000 0.076 0.000 1.315 89 I HN 0.715 nan 8.210 nan 0.000 0.448 90 G N 4.153 112.899 108.800 -0.089 0.000 2.396 90 G HA2 0.041 3.994 3.960 -0.012 0.000 0.214 90 G HA3 0.041 3.994 3.960 -0.012 0.000 0.214 90 G C 0.324 175.082 174.900 -0.237 0.000 1.166 90 G CA 0.636 45.625 45.100 -0.185 0.000 0.793 90 G HN 0.637 nan 8.290 nan 0.000 0.533 91 S N -1.467 114.152 115.700 -0.135 0.000 2.567 91 S HA 0.636 5.099 4.470 -0.012 0.000 0.270 91 S C -1.391 173.324 174.600 0.192 0.000 1.152 91 S CA -0.889 57.231 58.200 -0.132 0.000 0.835 91 S CB 1.664 64.603 63.200 -0.434 0.000 1.115 91 S HN 0.109 nan 8.310 nan 0.000 0.459 92 I N 1.194 121.944 120.570 0.301 0.000 2.447 92 I HA 0.526 4.689 4.170 -0.012 0.000 0.287 92 I C -0.420 176.104 176.117 0.678 0.000 1.023 92 I CA -0.586 60.988 61.300 0.457 0.000 1.083 92 I CB 2.071 40.245 38.000 0.290 0.000 1.245 92 I HN 0.627 nan 8.210 nan 0.000 0.434 93 R N 4.071 124.926 120.500 0.592 0.000 2.294 93 R HA 0.315 4.647 4.340 -0.012 0.000 0.319 93 R C -0.622 175.789 176.300 0.186 0.000 0.984 93 R CA -0.481 55.751 56.100 0.221 0.000 0.861 93 R CB 0.440 30.726 30.300 -0.024 0.000 1.104 93 R HN 0.443 nan 8.270 nan 0.000 0.451 94 H N 4.265 123.232 119.070 -0.172 0.000 2.820 94 H HA 0.246 4.795 4.556 -0.012 0.000 0.278 94 H C -0.851 174.153 175.328 -0.539 0.000 1.142 94 H CA -0.599 55.016 56.048 -0.722 0.000 1.346 94 H CB 0.311 29.732 29.762 -0.568 0.000 1.438 94 H HN 0.320 nan 8.280 nan 0.000 0.473 95 V N 7.353 126.922 119.914 -0.576 0.000 2.403 95 V HA 0.092 4.204 4.120 -0.012 0.000 0.265 95 V C 0.487 176.249 176.094 -0.553 0.000 1.034 95 V CA 0.176 62.211 62.300 -0.442 0.000 1.036 95 V CB -0.740 30.918 31.823 -0.275 0.000 1.032 95 V HN 0.861 nan 8.190 nan 0.000 0.478 96 V N 0.000 119.625 119.914 -0.481 0.000 2.409 96 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 96 V CA 0.000 62.056 62.300 -0.407 0.000 1.235 96 V CB 0.000 31.666 31.823 -0.262 0.000 1.184 96 V HN 0.000 nan 8.190 nan 0.000 0.556