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 1lj0_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAVTYYRLEE VAKRNTSEET WMVLHGRVYD LTRFLSEHPG GEEVLREQAG DATA SEQUENCE ADATESFEDV GHSPDAREMS KQYYIGDVHP NDLKPK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.265 177.300 -0.058 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 A N 0.670 123.443 122.820 -0.079 0.000 2.555 3 A HA 0.566 4.887 4.320 0.002 0.000 0.297 3 A C -0.640 176.844 177.584 -0.166 0.000 1.060 3 A CA -0.456 51.516 52.037 -0.109 0.000 0.710 3 A CB 1.566 20.508 19.000 -0.096 0.000 1.282 3 A HN -0.069 nan 8.150 nan 0.000 0.399 4 V N 1.883 121.657 119.914 -0.235 0.000 2.814 4 V HA 0.216 4.338 4.120 0.002 0.000 0.307 4 V C 0.788 176.598 176.094 -0.474 0.000 1.089 4 V CA 0.744 62.830 62.300 -0.357 0.000 1.212 4 V CB 1.087 32.599 31.823 -0.520 0.000 0.912 4 V HN 0.900 nan 8.190 nan 0.000 0.497 5 T N 5.109 119.418 114.554 -0.407 0.000 2.795 5 T HA 0.562 4.914 4.350 0.002 0.000 0.282 5 T C -0.855 173.564 174.700 -0.468 0.000 0.980 5 T CA -0.089 61.761 62.100 -0.418 0.000 1.012 5 T CB 0.612 69.286 68.868 -0.323 0.000 0.936 5 T HN 0.412 nan 8.240 nan 0.000 0.457 6 Y N 1.429 121.517 120.300 -0.353 0.000 2.446 6 Y HA 0.599 5.150 4.550 0.002 0.000 0.338 6 Y C -0.662 174.953 175.900 -0.475 0.000 1.055 6 Y CA -1.509 56.439 58.100 -0.253 0.000 1.101 6 Y CB 1.340 39.742 38.460 -0.097 0.000 1.221 6 Y HN 0.560 nan 8.280 nan 0.000 0.460 7 Y N 1.107 121.552 120.300 0.242 0.000 2.406 7 Y HA 0.528 5.080 4.550 0.002 0.000 0.340 7 Y C -0.046 175.969 175.900 0.191 0.000 0.975 7 Y CA -1.347 56.863 58.100 0.183 0.000 1.056 7 Y CB 1.700 40.226 38.460 0.110 0.000 1.210 7 Y HN 0.403 nan 8.280 nan 0.000 0.448 8 R N 2.669 123.341 120.500 0.288 0.000 2.531 8 R HA 0.307 4.649 4.340 0.002 0.000 0.273 8 R C 0.931 177.342 176.300 0.185 0.000 1.070 8 R CA -0.488 55.712 56.100 0.166 0.000 1.112 8 R CB 0.784 31.102 30.300 0.030 0.000 1.049 8 R HN 0.800 nan 8.270 nan 0.000 0.508 9 L N 1.466 122.767 121.223 0.130 0.000 2.127 9 L HA -0.223 4.119 4.340 0.002 0.000 0.211 9 L C 2.435 179.357 176.870 0.086 0.000 1.089 9 L CA 1.430 56.338 54.840 0.113 0.000 0.757 9 L CB -0.371 41.735 42.059 0.079 0.000 0.899 9 L HN 0.770 nan 8.230 nan 0.000 0.434 10 E N 0.222 120.459 120.200 0.061 0.000 2.085 10 E HA -0.248 4.103 4.350 0.002 0.000 0.194 10 E C 1.952 178.575 176.600 0.039 0.000 0.994 10 E CA 1.164 57.584 56.400 0.034 0.000 0.801 10 E CB 0.164 29.873 29.700 0.016 0.000 0.743 10 E HN 0.374 nan 8.360 nan 0.000 0.453 11 E N 0.195 120.449 120.200 0.090 0.000 2.106 11 E HA -0.123 4.229 4.350 0.002 0.000 0.192 11 E C 2.265 178.885 176.600 0.033 0.000 0.984 11 E CA 0.947 57.404 56.400 0.095 0.000 0.806 11 E CB -0.079 29.783 29.700 0.271 0.000 0.750 11 E HN 0.233 nan 8.360 nan 0.000 0.458 12 V N 1.424 121.431 119.914 0.155 0.000 2.427 12 V HA -0.175 3.947 4.120 0.002 0.000 0.248 12 V C 2.383 178.485 176.094 0.014 0.000 1.051 12 V CA 1.552 63.953 62.300 0.168 0.000 1.048 12 V CB -0.782 31.191 31.823 0.250 0.000 0.666 12 V HN 0.212 nan 8.190 nan 0.000 0.456 13 A N -0.223 122.603 122.820 0.010 0.000 2.070 13 A HA -0.187 4.134 4.320 0.002 0.000 0.220 13 A C 2.253 179.796 177.584 -0.069 0.000 1.159 13 A CA 1.507 53.533 52.037 -0.017 0.000 0.656 13 A CB -0.364 18.634 19.000 -0.003 0.000 0.800 13 A HN 0.564 nan 8.150 nan 0.000 0.453 14 K N -0.813 119.519 120.400 -0.114 0.000 2.217 14 K HA -0.012 4.310 4.320 0.002 0.000 0.202 14 K C 0.221 176.683 176.600 -0.231 0.000 1.051 14 K CA 0.578 56.772 56.287 -0.156 0.000 0.952 14 K CB 0.034 32.435 32.500 -0.166 0.000 0.736 14 K HN 0.139 nan 8.250 nan 0.000 0.453 15 R N 2.407 122.700 120.500 -0.345 0.000 3.235 15 R HA 0.039 4.380 4.340 0.002 0.000 0.232 15 R C -0.169 175.999 176.300 -0.221 0.000 1.475 15 R CA -0.058 55.777 56.100 -0.442 0.000 1.405 15 R CB -0.269 29.444 30.300 -0.979 0.000 1.266 15 R HN 0.260 nan 8.270 nan 0.000 0.650 16 N N -1.248 117.367 118.700 -0.142 0.000 2.305 16 N HA 0.005 4.747 4.740 0.002 0.000 0.248 16 N C -0.913 174.564 175.510 -0.056 0.000 1.290 16 N CA -0.453 52.553 53.050 -0.073 0.000 0.873 16 N CB 0.614 39.069 38.487 -0.053 0.000 1.261 16 N HN 0.223 nan 8.380 nan 0.000 0.504 17 T N -3.432 111.082 114.554 -0.066 0.000 2.907 17 T HA 0.387 4.738 4.350 0.002 0.000 0.292 17 T C 1.140 175.820 174.700 -0.034 0.000 1.043 17 T CA -0.055 62.018 62.100 -0.044 0.000 1.003 17 T CB 1.644 70.484 68.868 -0.047 0.000 1.084 17 T HN 0.050 nan 8.240 nan 0.000 0.483 18 S N 0.454 116.142 115.700 -0.019 0.000 2.409 18 S HA -0.341 4.131 4.470 0.002 0.000 0.237 18 S C 1.620 176.219 174.600 -0.002 0.000 1.060 18 S CA 2.004 60.200 58.200 -0.007 0.000 1.052 18 S CB -0.925 62.272 63.200 -0.004 0.000 0.871 18 S HN 0.893 nan 8.310 nan 0.000 0.465 19 E N 1.424 121.616 120.200 -0.014 0.000 2.153 19 E HA -0.098 4.254 4.350 0.002 0.000 0.194 19 E C 0.595 177.190 176.600 -0.009 0.000 0.988 19 E CA 1.122 57.516 56.400 -0.010 0.000 0.811 19 E CB 0.073 29.759 29.700 -0.024 0.000 0.746 19 E HN 0.793 nan 8.360 nan 0.000 0.466 20 E N -0.139 120.038 120.200 -0.038 0.000 2.499 20 E HA 0.141 4.493 4.350 0.002 0.000 0.327 20 E C -1.785 174.755 176.600 -0.100 0.000 0.929 20 E CA -0.192 56.176 56.400 -0.054 0.000 0.788 20 E CB 1.480 31.094 29.700 -0.143 0.000 1.452 20 E HN -0.103 nan 8.360 nan 0.000 0.387 21 T N 4.112 118.686 114.554 0.034 0.000 2.788 21 T HA 0.405 4.756 4.350 0.002 0.000 0.296 21 T C -1.074 173.801 174.700 0.291 0.000 1.009 21 T CA -0.440 61.700 62.100 0.066 0.000 0.949 21 T CB 0.181 69.082 68.868 0.055 0.000 0.946 21 T HN 0.244 nan 8.240 nan 0.000 0.453 22 W N 3.007 124.281 121.300 -0.044 0.000 2.647 22 W HA 0.797 5.458 4.660 0.002 0.000 0.353 22 W C -0.005 176.500 176.519 -0.024 0.000 1.080 22 W CA -1.646 55.668 57.345 -0.051 0.000 1.208 22 W CB 1.135 30.529 29.460 -0.111 0.000 1.396 22 W HN 0.393 nan 8.180 nan 0.000 0.573 23 M N 1.060 120.805 119.600 0.242 0.000 2.465 23 M HA 0.500 4.981 4.480 0.002 0.000 0.284 23 M C -1.956 174.447 176.300 0.171 0.000 1.212 23 M CA -0.614 54.775 55.300 0.148 0.000 0.910 23 M CB 2.028 34.671 32.600 0.073 0.000 1.725 23 M HN 0.029 nan 8.290 nan 0.000 0.477 24 V N 4.538 124.525 119.914 0.122 0.000 2.483 24 V HA 0.641 4.762 4.120 0.002 0.000 0.295 24 V C -0.875 175.252 176.094 0.055 0.000 1.035 24 V CA -0.532 61.852 62.300 0.141 0.000 0.896 24 V CB 1.836 33.721 31.823 0.102 0.000 0.986 24 V HN 0.723 nan 8.190 nan 0.000 0.447 25 L N 4.105 125.391 121.223 0.105 0.000 2.436 25 L HA 0.553 4.895 4.340 0.002 0.000 0.268 25 L C -0.161 176.735 176.870 0.043 0.000 0.974 25 L CA -0.942 53.819 54.840 -0.132 0.000 0.826 25 L CB 1.756 43.557 42.059 -0.430 0.000 1.291 25 L HN 0.780 nan 8.230 nan 0.000 0.406 26 H N 1.994 121.083 119.070 0.032 0.000 2.527 26 H HA -0.189 4.368 4.556 0.002 0.000 0.321 26 H C 1.278 176.656 175.328 0.083 0.000 1.092 26 H CA 1.105 57.185 56.048 0.053 0.000 1.118 26 H CB -0.947 28.834 29.762 0.033 0.000 1.536 26 H HN 1.078 nan 8.280 nan 0.000 0.407 27 G N -0.383 108.505 108.800 0.147 0.000 2.155 27 G HA2 -0.373 3.589 3.960 0.002 0.000 0.257 27 G HA3 -0.373 3.589 3.960 0.002 0.000 0.257 27 G C 0.332 175.331 174.900 0.164 0.000 0.983 27 G CA 0.448 45.632 45.100 0.140 0.000 0.676 27 G HN 0.650 nan 8.290 nan 0.000 0.528 28 R N -0.901 119.720 120.500 0.202 0.000 2.740 28 R HA 0.618 4.960 4.340 0.002 0.000 0.282 28 R C -0.470 175.852 176.300 0.037 0.000 0.969 28 R CA -0.851 55.347 56.100 0.164 0.000 0.918 28 R CB 2.395 32.812 30.300 0.195 0.000 1.175 28 R HN 0.066 nan 8.270 nan 0.000 0.464 29 V N 3.137 122.926 119.914 -0.208 0.000 2.427 29 V HA 0.357 4.478 4.120 0.002 0.000 0.286 29 V C -1.023 174.660 176.094 -0.685 0.000 1.034 29 V CA -0.541 61.573 62.300 -0.310 0.000 0.893 29 V CB 0.889 32.497 31.823 -0.358 0.000 0.982 29 V HN 0.567 nan 8.190 nan 0.000 0.452 30 Y N 1.662 121.822 120.300 -0.233 0.000 2.376 30 Y HA 0.437 4.989 4.550 0.002 0.000 0.340 30 Y C 0.037 175.785 175.900 -0.254 0.000 0.965 30 Y CA -1.189 56.790 58.100 -0.202 0.000 1.078 30 Y CB 1.572 39.981 38.460 -0.085 0.000 1.193 30 Y HN 0.574 nan 8.280 nan 0.000 0.452 31 D N 3.964 124.274 120.400 -0.151 0.000 2.428 31 D HA 0.202 4.844 4.640 0.002 0.000 0.221 31 D C -0.077 176.300 176.300 0.127 0.000 1.123 31 D CA 0.062 54.037 54.000 -0.042 0.000 0.869 31 D CB 0.682 41.408 40.800 -0.124 0.000 1.032 31 D HN 0.677 nan 8.370 nan 0.000 0.506 32 L N 3.122 124.405 121.223 0.101 0.000 2.685 32 L HA 0.060 4.401 4.340 0.002 0.000 0.233 32 L C 1.962 178.860 176.870 0.047 0.000 1.173 32 L CA -0.129 54.690 54.840 -0.035 0.000 0.961 32 L CB -0.063 41.982 42.059 -0.022 0.000 1.217 32 L HN 0.297 nan 8.230 nan 0.000 0.478 33 T N 0.185 114.812 114.554 0.120 0.000 2.653 33 T HA -0.235 4.117 4.350 0.002 0.000 0.268 33 T C 1.956 176.714 174.700 0.096 0.000 1.035 33 T CA 1.653 63.819 62.100 0.109 0.000 1.154 33 T CB -0.122 68.828 68.868 0.137 0.000 0.862 33 T HN 0.409 nan 8.240 nan 0.000 0.441 34 R N -0.631 119.953 120.500 0.140 0.000 2.276 34 R HA 0.170 4.512 4.340 0.002 0.000 0.196 34 R C 1.871 178.278 176.300 0.177 0.000 0.961 34 R CA 0.300 56.497 56.100 0.162 0.000 1.024 34 R CB -0.180 30.253 30.300 0.221 0.000 0.940 34 R HN 0.353 nan 8.270 nan 0.000 0.480 35 F N 1.491 121.372 119.950 -0.115 0.000 2.473 35 F HA 0.089 4.618 4.527 0.002 0.000 0.294 35 F C 1.726 177.477 175.800 -0.082 0.000 1.103 35 F CA 0.450 58.334 58.000 -0.193 0.000 1.442 35 F CB 0.023 38.626 39.000 -0.663 0.000 1.097 35 F HN -0.158 nan 8.300 nan 0.000 0.547 36 L N -0.454 120.697 121.223 -0.120 0.000 2.021 36 L HA -0.323 4.019 4.340 0.002 0.000 0.215 36 L C 2.465 179.227 176.870 -0.180 0.000 1.074 36 L CA 1.863 56.599 54.840 -0.173 0.000 0.760 36 L CB -1.506 40.514 42.059 -0.064 0.000 0.889 36 L HN 0.097 nan 8.230 nan 0.000 0.433 37 S N -0.362 115.276 115.700 -0.102 0.000 2.374 37 S HA -0.174 4.298 4.470 0.002 0.000 0.227 37 S C 1.752 176.290 174.600 -0.105 0.000 1.037 37 S CA 1.445 59.603 58.200 -0.069 0.000 1.024 37 S CB -0.223 62.967 63.200 -0.016 0.000 0.861 37 S HN 0.457 nan 8.310 nan 0.000 0.456 38 E N 0.507 120.607 120.200 -0.167 0.000 2.385 38 E HA 0.048 4.399 4.350 0.002 0.000 0.194 38 E C 0.574 176.990 176.600 -0.306 0.000 1.013 38 E CA 0.022 56.328 56.400 -0.158 0.000 0.866 38 E CB -0.550 29.157 29.700 0.013 0.000 0.832 38 E HN 0.674 nan 8.360 nan 0.000 0.500 39 H N 2.521 121.122 119.070 -0.782 0.000 3.192 39 H HA -0.045 4.513 4.556 0.002 0.000 0.295 39 H C -1.512 173.670 175.328 -0.243 0.000 0.943 39 H CA -0.944 54.667 56.048 -0.729 0.000 1.416 39 H CB 1.069 30.424 29.762 -0.679 0.000 1.434 39 H HN -0.165 nan 8.280 nan 0.000 0.565 40 P HA -0.076 nan 4.420 nan 0.000 0.220 40 P C 1.228 178.252 177.300 -0.461 0.000 1.148 40 P CA 1.420 64.319 63.100 -0.335 0.000 0.803 40 P CB 0.116 31.711 31.700 -0.174 0.000 0.782 41 G N -1.485 106.729 108.800 -0.977 0.000 3.026 41 G HA2 0.384 4.346 3.960 0.002 0.000 0.208 41 G HA3 0.384 4.346 3.960 0.002 0.000 0.208 41 G C 0.612 175.414 174.900 -0.163 0.000 1.169 41 G CA 0.319 45.109 45.100 -0.516 0.000 0.788 41 G HN 0.559 nan 8.290 nan 0.000 0.533 42 G N -0.424 108.296 108.800 -0.134 0.000 2.707 42 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 42 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 42 G C 0.294 175.269 174.900 0.125 0.000 1.315 42 G CA 0.003 45.109 45.100 0.010 0.000 0.832 42 G HN 0.208 nan 8.290 nan 0.000 0.573 43 E N 0.053 120.276 120.200 0.039 0.000 2.140 43 E HA -0.009 4.342 4.350 0.002 0.000 0.191 43 E C 2.349 178.961 176.600 0.020 0.000 0.973 43 E CA 0.973 57.382 56.400 0.015 0.000 0.829 43 E CB 0.050 29.743 29.700 -0.012 0.000 0.781 43 E HN 0.782 nan 8.360 nan 0.000 0.466 44 E N 1.600 121.814 120.200 0.023 0.000 2.110 44 E HA -0.173 4.178 4.350 0.002 0.000 0.193 44 E C 2.165 178.782 176.600 0.028 0.000 0.988 44 E CA 1.767 58.178 56.400 0.018 0.000 0.804 44 E CB -0.393 29.315 29.700 0.013 0.000 0.745 44 E HN 0.186 nan 8.360 nan 0.000 0.458 45 V N -0.145 119.800 119.914 0.053 0.000 2.469 45 V HA -0.221 3.900 4.120 0.002 0.000 0.251 45 V C 2.372 178.491 176.094 0.043 0.000 1.064 45 V CA 1.508 63.846 62.300 0.063 0.000 1.066 45 V CB -0.781 31.110 31.823 0.114 0.000 0.667 45 V HN 0.253 nan 8.190 nan 0.000 0.461 46 L N -0.627 120.604 121.223 0.014 0.000 2.127 46 L HA 0.057 4.398 4.340 0.002 0.000 0.203 46 L C 2.846 179.709 176.870 -0.011 0.000 1.080 46 L CA 1.313 56.133 54.840 -0.033 0.000 0.768 46 L CB -0.527 41.463 42.059 -0.116 0.000 0.924 46 L HN 0.268 nan 8.230 nan 0.000 0.444 47 R N 1.024 121.521 120.500 -0.006 0.000 2.096 47 R HA -0.253 4.089 4.340 0.002 0.000 0.240 47 R C 2.095 178.396 176.300 0.003 0.000 1.139 47 R CA 1.938 58.036 56.100 -0.003 0.000 0.952 47 R CB -0.398 29.900 30.300 -0.002 0.000 0.854 47 R HN 0.340 nan 8.270 nan 0.000 0.436 48 E N -0.740 119.466 120.200 0.009 0.000 2.204 48 E HA -0.186 4.166 4.350 0.002 0.000 0.195 48 E C 1.079 177.688 176.600 0.014 0.000 0.990 48 E CA 1.061 57.468 56.400 0.012 0.000 0.821 48 E CB 0.165 29.875 29.700 0.017 0.000 0.750 48 E HN 0.340 nan 8.360 nan 0.000 0.477 49 Q N -0.315 119.495 119.800 0.017 0.000 2.360 49 Q HA 0.213 4.554 4.340 0.002 0.000 0.202 49 Q C 0.010 176.023 176.000 0.021 0.000 0.915 49 Q CA 0.385 56.200 55.803 0.021 0.000 0.943 49 Q CB 0.645 29.399 28.738 0.026 0.000 1.064 49 Q HN 0.213 nan 8.270 nan 0.000 0.511 50 A N 0.361 123.190 122.820 0.015 0.000 2.565 50 A HA 0.348 4.669 4.320 0.002 0.000 0.237 50 A C 1.338 178.932 177.584 0.018 0.000 1.053 50 A CA 1.019 53.067 52.037 0.019 0.000 0.755 50 A CB -0.316 18.685 19.000 0.002 0.000 0.980 50 A HN 0.542 nan 8.150 nan 0.000 0.506 51 G N 0.375 109.196 108.800 0.036 0.000 2.168 51 G HA2 0.147 4.109 3.960 0.002 0.000 0.263 51 G HA3 0.147 4.109 3.960 0.002 0.000 0.263 51 G C 0.470 175.397 174.900 0.045 0.000 0.977 51 G CA 0.959 46.077 45.100 0.029 0.000 0.659 51 G HN 2.273 nan 8.290 nan 0.000 0.533 52 A N -0.882 121.967 122.820 0.049 0.000 2.387 52 A HA 0.700 5.022 4.320 0.002 0.000 0.298 52 A C -0.545 177.068 177.584 0.048 0.000 1.165 52 A CA 0.111 52.173 52.037 0.043 0.000 0.814 52 A CB 1.234 20.251 19.000 0.029 0.000 1.357 52 A HN 0.305 nan 8.150 nan 0.000 0.443 53 D N 0.699 121.121 120.400 0.037 0.000 2.347 53 D HA 0.479 5.121 4.640 0.002 0.000 0.235 53 D C 0.462 176.766 176.300 0.007 0.000 1.149 53 D CA 0.362 54.376 54.000 0.023 0.000 0.850 53 D CB 1.281 42.093 40.800 0.020 0.000 1.061 53 D HN 0.496 nan 8.370 nan 0.000 0.487 54 A N 3.240 126.056 122.820 -0.008 0.000 2.460 54 A HA 0.114 4.435 4.320 0.002 0.000 0.258 54 A C 1.776 179.363 177.584 0.005 0.000 1.300 54 A CA -0.154 51.888 52.037 0.008 0.000 0.913 54 A CB -0.035 18.975 19.000 0.015 0.000 1.031 54 A HN 0.569 nan 8.150 nan 0.000 0.512 55 T N 0.656 115.165 114.554 -0.076 0.000 2.665 55 T HA -0.170 4.182 4.350 0.002 0.000 0.268 55 T C 1.759 176.461 174.700 0.003 0.000 1.035 55 T CA 1.845 63.846 62.100 -0.164 0.000 1.151 55 T CB -0.134 68.539 68.868 -0.326 0.000 0.862 55 T HN 0.511 nan 8.240 nan 0.000 0.438 56 E N 1.204 121.415 120.200 0.019 0.000 2.051 56 E HA -0.052 4.300 4.350 0.002 0.000 0.192 56 E C 2.646 179.301 176.600 0.091 0.000 0.991 56 E CA 0.973 57.407 56.400 0.057 0.000 0.799 56 E CB -0.595 29.129 29.700 0.040 0.000 0.748 56 E HN 0.396 nan 8.360 nan 0.000 0.449 57 S N 0.820 116.579 115.700 0.097 0.000 2.368 57 S HA -0.120 4.351 4.470 0.002 0.000 0.225 57 S C 1.698 176.403 174.600 0.174 0.000 1.030 57 S CA 0.917 59.185 58.200 0.112 0.000 0.999 57 S CB -0.411 62.851 63.200 0.103 0.000 0.844 57 S HN 0.284 nan 8.310 nan 0.000 0.459 58 F N 2.659 122.653 119.950 0.074 0.000 2.126 58 F HA -0.128 4.401 4.527 0.002 0.000 0.299 58 F C 2.278 178.214 175.800 0.226 0.000 1.096 58 F CA 1.420 59.499 58.000 0.132 0.000 1.255 58 F CB -0.115 38.846 39.000 -0.064 0.000 0.997 58 F HN 0.066 nan 8.300 nan 0.000 0.479 59 E N 0.221 120.577 120.200 0.259 0.000 2.152 59 E HA -0.148 4.203 4.350 0.002 0.000 0.192 59 E C 1.860 178.498 176.600 0.064 0.000 0.983 59 E CA 1.066 57.568 56.400 0.168 0.000 0.818 59 E CB -0.496 29.336 29.700 0.220 0.000 0.758 59 E HN 0.505 nan 8.360 nan 0.000 0.467 60 D N 0.390 120.826 120.400 0.059 0.000 2.144 60 D HA -0.094 4.547 4.640 0.002 0.000 0.200 60 D C 2.051 178.336 176.300 -0.025 0.000 0.978 60 D CA 0.515 54.529 54.000 0.022 0.000 0.833 60 D CB -0.042 40.775 40.800 0.029 0.000 0.961 60 D HN -0.000 nan 8.370 nan 0.000 0.470 61 V N 0.356 120.237 119.914 -0.055 0.000 2.469 61 V HA -0.098 4.023 4.120 0.002 0.000 0.251 61 V C 1.472 177.428 176.094 -0.230 0.000 1.064 61 V CA 1.427 63.628 62.300 -0.165 0.000 1.066 61 V CB -0.886 30.773 31.823 -0.273 0.000 0.667 61 V HN 0.463 nan 8.190 nan 0.000 0.461 62 G N -0.023 108.663 108.800 -0.190 0.000 2.401 62 G HA2 -0.227 3.735 3.960 0.002 0.000 0.283 62 G HA3 -0.227 3.735 3.960 0.002 0.000 0.283 62 G C -0.276 174.491 174.900 -0.221 0.000 1.117 62 G CA -0.092 44.917 45.100 -0.152 0.000 1.051 62 G HN 0.644 nan 8.290 nan 0.000 0.510 63 H N 0.644 119.536 119.070 -0.297 0.000 2.790 63 H HA 0.489 5.046 4.556 0.002 0.000 0.358 63 H C 1.396 176.667 175.328 -0.095 0.000 1.103 63 H CA 0.894 56.790 56.048 -0.254 0.000 1.426 63 H CB 0.963 30.419 29.762 -0.509 0.000 1.424 63 H HN 0.600 nan 8.280 nan 0.000 0.599 64 S N 2.727 118.477 115.700 0.085 0.000 2.624 64 S HA 0.118 4.590 4.470 0.002 0.000 0.263 64 S C -1.632 173.032 174.600 0.106 0.000 1.287 64 S CA -1.178 57.065 58.200 0.071 0.000 0.990 64 S CB 1.271 64.503 63.200 0.053 0.000 0.950 64 S HN 0.413 nan 8.310 nan 0.000 0.561 65 P HA -0.070 nan 4.420 nan 0.000 0.218 65 P C 0.729 178.078 177.300 0.082 0.000 1.148 65 P CA 1.140 64.284 63.100 0.074 0.000 0.822 65 P CB 0.005 31.733 31.700 0.047 0.000 0.784 66 D N -0.878 119.572 120.400 0.082 0.000 2.097 66 D HA -0.101 4.540 4.640 0.002 0.000 0.197 66 D C 2.009 178.382 176.300 0.122 0.000 0.984 66 D CA 1.472 55.524 54.000 0.087 0.000 0.826 66 D CB -0.634 40.214 40.800 0.080 0.000 0.973 66 D HN 0.025 nan 8.370 nan 0.000 0.460 67 A N 1.346 124.267 122.820 0.167 0.000 1.908 67 A HA -0.223 4.098 4.320 0.002 0.000 0.218 67 A C 2.198 179.905 177.584 0.205 0.000 1.181 67 A CA 1.444 53.623 52.037 0.237 0.000 0.627 67 A CB -0.512 18.696 19.000 0.348 0.000 0.818 67 A HN 0.142 nan 8.150 nan 0.000 0.445 68 R N -1.005 119.619 120.500 0.206 0.000 2.081 68 R HA -0.147 4.195 4.340 0.002 0.000 0.235 68 R C 2.251 178.589 176.300 0.064 0.000 1.131 68 R CA 1.498 57.693 56.100 0.158 0.000 0.960 68 R CB -0.266 30.124 30.300 0.150 0.000 0.856 68 R HN 0.520 nan 8.270 nan 0.000 0.436 69 E N 0.901 121.137 120.200 0.061 0.000 2.051 69 E HA -0.182 4.170 4.350 0.002 0.000 0.192 69 E C 1.847 178.459 176.600 0.021 0.000 0.991 69 E CA 1.276 57.694 56.400 0.031 0.000 0.799 69 E CB -0.127 29.591 29.700 0.031 0.000 0.748 69 E HN 0.179 nan 8.360 nan 0.000 0.449 70 M N 0.182 119.806 119.600 0.041 0.000 2.144 70 M HA -0.222 4.260 4.480 0.002 0.000 0.260 70 M C 1.943 178.247 176.300 0.005 0.000 1.067 70 M CA 2.165 57.484 55.300 0.032 0.000 1.095 70 M CB -0.197 32.456 32.600 0.089 0.000 1.365 70 M HN 0.209 nan 8.290 nan 0.000 0.406 71 S N -0.153 115.540 115.700 -0.011 0.000 2.423 71 S HA -0.138 4.333 4.470 0.002 0.000 0.231 71 S C 1.652 176.362 174.600 0.182 0.000 1.014 71 S CA 1.154 59.354 58.200 0.001 0.000 0.965 71 S CB -0.562 62.460 63.200 -0.296 0.000 0.785 71 S HN 0.571 nan 8.310 nan 0.000 0.495 72 K N 1.793 122.249 120.400 0.093 0.000 2.113 72 K HA -0.221 4.100 4.320 0.002 0.000 0.208 72 K C 2.564 179.180 176.600 0.028 0.000 1.047 72 K CA 1.755 58.096 56.287 0.090 0.000 0.928 72 K CB -0.351 32.146 32.500 -0.006 0.000 0.716 72 K HN 0.818 nan 8.250 nan 0.000 0.446 73 Q N -0.356 119.359 119.800 -0.142 0.000 2.364 73 Q HA -0.156 4.186 4.340 0.002 0.000 0.207 73 Q C 0.697 176.449 176.000 -0.413 0.000 0.970 73 Q CA 1.352 56.961 55.803 -0.322 0.000 0.888 73 Q CB -0.111 28.331 28.738 -0.494 0.000 0.951 73 Q HN 0.435 nan 8.270 nan 0.000 0.469 74 Y N -0.837 119.498 120.300 0.057 0.000 2.458 74 Y HA 0.165 4.717 4.550 0.002 0.000 0.256 74 Y C 0.104 176.006 175.900 0.002 0.000 1.159 74 Y CA -1.221 56.906 58.100 0.044 0.000 1.261 74 Y CB 0.016 38.502 38.460 0.043 0.000 1.119 74 Y HN 0.139 nan 8.280 nan 0.000 0.524 75 Y N 2.803 123.068 120.300 -0.059 0.000 2.632 75 Y HA 0.092 4.643 4.550 0.002 0.000 0.329 75 Y C 1.148 176.855 175.900 -0.322 0.000 1.174 75 Y CA -0.475 57.383 58.100 -0.403 0.000 1.469 75 Y CB 0.446 38.709 38.460 -0.328 0.000 1.242 75 Y HN 0.258 nan 8.280 nan 0.000 0.540 76 I N 2.492 122.432 120.570 -1.049 0.000 4.327 76 I HA 0.701 4.873 4.170 0.002 0.000 0.331 76 I C 0.608 176.211 176.117 -0.857 0.000 1.348 76 I CA 0.325 61.126 61.300 -0.831 0.000 1.152 76 I CB 0.541 38.097 38.000 -0.739 0.000 1.151 76 I HN 0.726 nan 8.210 nan 0.000 0.410 77 G N 0.430 108.407 108.800 -1.370 0.000 2.313 77 G HA2 0.229 4.190 3.960 0.002 0.000 0.296 77 G HA3 0.229 4.190 3.960 0.002 0.000 0.296 77 G C -2.368 172.384 174.900 -0.248 0.000 1.356 77 G CA -0.628 44.093 45.100 -0.632 0.000 0.833 77 G HN -0.002 nan 8.290 nan 0.000 0.552 78 D N -0.562 119.877 120.400 0.066 0.000 2.217 78 D HA 0.546 5.188 4.640 0.002 0.000 0.248 78 D C 0.487 176.957 176.300 0.284 0.000 1.008 78 D CA -0.293 53.838 54.000 0.219 0.000 0.914 78 D CB 2.098 43.048 40.800 0.249 0.000 1.182 78 D HN 0.255 nan 8.370 nan 0.000 0.451 79 V N 1.726 121.775 119.914 0.226 0.000 2.655 79 V HA -0.033 4.089 4.120 0.002 0.000 0.300 79 V C 0.473 176.660 176.094 0.155 0.000 1.044 79 V CA 0.062 62.485 62.300 0.204 0.000 1.095 79 V CB 0.383 32.293 31.823 0.145 0.000 0.952 79 V HN 0.535 nan 8.190 nan 0.000 0.485 80 H N 7.440 126.523 119.070 0.021 0.000 3.034 80 H HA 0.064 4.621 4.556 0.002 0.000 0.324 80 H C -1.676 173.508 175.328 -0.240 0.000 1.015 80 H CA -0.753 55.147 56.048 -0.246 0.000 1.429 80 H CB 1.090 30.758 29.762 -0.157 0.000 1.429 80 H HN 0.418 nan 8.280 nan 0.000 0.585 81 P HA -0.165 nan 4.420 nan 0.000 0.218 81 P C 0.366 177.653 177.300 -0.022 0.000 1.146 81 P CA 1.658 64.606 63.100 -0.254 0.000 0.813 81 P CB 0.165 31.644 31.700 -0.368 0.000 0.778 82 N N -1.033 117.794 118.700 0.211 0.000 2.453 82 N HA -0.098 4.644 4.740 0.002 0.000 0.183 82 N C 0.615 176.168 175.510 0.072 0.000 1.041 82 N CA 0.491 53.624 53.050 0.138 0.000 0.900 82 N CB -0.212 38.334 38.487 0.098 0.000 0.961 82 N HN 0.142 nan 8.380 nan 0.000 0.443 83 D N 0.372 120.823 120.400 0.085 0.000 2.402 83 D HA 0.156 4.798 4.640 0.002 0.000 0.216 83 D C -0.242 176.088 176.300 0.050 0.000 1.128 83 D CA 0.112 54.148 54.000 0.060 0.000 0.833 83 D CB 0.597 41.443 40.800 0.077 0.000 0.971 83 D HN 0.174 nan 8.370 nan 0.000 0.503 84 L N 1.178 122.424 121.223 0.037 0.000 2.289 84 L HA 0.280 4.621 4.340 0.002 0.000 0.285 84 L C 0.721 177.608 176.870 0.028 0.000 1.049 84 L CA -0.558 54.302 54.840 0.033 0.000 0.804 84 L CB 1.528 43.600 42.059 0.022 0.000 1.195 84 L HN -0.410 nan 8.230 nan 0.000 0.428 85 K N 3.442 123.861 120.400 0.031 0.000 2.168 85 K HA 0.351 4.673 4.320 0.002 0.000 0.258 85 K C -2.088 174.527 176.600 0.025 0.000 1.010 85 K CA -1.420 54.883 56.287 0.026 0.000 0.929 85 K CB 0.186 32.703 32.500 0.028 0.000 0.998 85 K HN 0.396 nan 8.250 nan 0.000 0.479 86 P HA 0.087 nan 4.420 nan 0.000 0.274 86 P C -0.562 176.753 177.300 0.025 0.000 1.256 86 P CA -0.385 62.727 63.100 0.020 0.000 0.795 86 P CB 0.615 32.324 31.700 0.016 0.000 1.038 87 K N 0.000 120.415 120.400 0.025 0.000 2.780 87 K HA 0.000 4.321 4.320 0.002 0.000 0.191 87 K CA 0.000 56.304 56.287 0.029 0.000 0.838 87 K CB 0.000 32.516 32.500 0.026 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543