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 1rx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 2.799 123.434 120.570 0.108 0.000 2.342 2 I HA 0.439 4.610 4.170 0.002 0.000 0.291 2 I C -0.123 176.097 176.117 0.172 0.000 1.010 2 I CA -0.173 61.209 61.300 0.137 0.000 1.308 2 I CB 1.862 39.978 38.000 0.194 0.000 1.400 2 I HN 0.532 nan 8.210 nan 0.000 0.488 3 S N 6.137 121.927 115.700 0.150 0.000 2.526 3 S HA 0.681 5.152 4.470 0.002 0.000 0.293 3 S C -0.742 173.974 174.600 0.192 0.000 1.092 3 S CA -0.543 57.787 58.200 0.217 0.000 0.980 3 S CB 1.808 65.177 63.200 0.281 0.000 1.048 3 S HN 0.230 nan 8.310 nan 0.000 0.483 4 L N 2.675 124.052 121.223 0.257 0.000 2.317 4 L HA 0.656 4.997 4.340 0.002 0.000 0.281 4 L C -0.538 176.482 176.870 0.250 0.000 1.024 4 L CA -0.220 54.781 54.840 0.268 0.000 0.810 4 L CB 1.423 43.639 42.059 0.262 0.000 1.240 4 L HN 0.649 nan 8.230 nan 0.000 0.427 5 I N 2.704 123.426 120.570 0.253 0.000 2.478 5 I HA 0.835 5.006 4.170 0.002 0.000 0.287 5 I C -0.977 175.297 176.117 0.262 0.000 1.042 5 I CA -0.032 61.390 61.300 0.203 0.000 1.067 5 I CB 1.197 39.216 38.000 0.032 0.000 1.233 5 I HN 0.709 nan 8.210 nan 0.000 0.431 6 A N 5.356 128.238 122.820 0.103 0.000 2.594 6 A HA 0.928 5.249 4.320 0.002 0.000 0.291 6 A C -1.562 176.017 177.584 -0.008 0.000 1.105 6 A CA -0.487 51.588 52.037 0.063 0.000 0.694 6 A CB 1.605 20.419 19.000 -0.311 0.000 1.291 6 A HN 0.915 nan 8.150 nan 0.000 0.410 7 A N 0.547 123.398 122.820 0.051 0.000 2.271 7 A HA 0.715 5.036 4.320 0.002 0.000 0.317 7 A C -1.158 176.379 177.584 -0.078 0.000 1.245 7 A CA -0.215 51.806 52.037 -0.028 0.000 0.857 7 A CB 0.091 19.132 19.000 0.067 0.000 1.175 7 A HN 0.796 nan 8.150 nan 0.000 0.512 8 L N 1.472 122.576 121.223 -0.198 0.000 2.354 8 L HA 0.827 5.168 4.340 0.002 0.000 0.269 8 L C 0.615 177.435 176.870 -0.084 0.000 1.005 8 L CA -0.009 54.777 54.840 -0.091 0.000 0.819 8 L CB 1.774 43.782 42.059 -0.085 0.000 1.311 8 L HN 0.838 nan 8.230 nan 0.000 0.423 9 A N 1.167 124.009 122.820 0.037 0.000 2.352 9 A HA 0.789 5.110 4.320 0.002 0.000 0.299 9 A C -0.569 177.073 177.584 0.096 0.000 1.160 9 A CA -0.710 51.365 52.037 0.063 0.000 0.933 9 A CB 0.614 19.733 19.000 0.197 0.000 1.387 9 A HN 0.377 nan 8.150 nan 0.000 0.487 10 V N 1.765 121.738 119.914 0.098 0.000 2.644 10 V HA 0.110 4.232 4.120 0.002 0.000 0.305 10 V C -0.121 176.046 176.094 0.123 0.000 1.053 10 V CA 1.429 63.786 62.300 0.095 0.000 1.186 10 V CB -0.238 31.636 31.823 0.084 0.000 0.895 10 V HN 0.927 nan 8.190 nan 0.000 0.490 11 D N 3.289 123.763 120.400 0.123 0.000 2.873 11 D HA -0.181 4.460 4.640 0.002 0.000 0.228 11 D C 0.920 177.388 176.300 0.280 0.000 1.122 11 D CA 0.938 55.040 54.000 0.171 0.000 0.758 11 D CB -0.932 39.980 40.800 0.187 0.000 1.094 11 D HN 0.878 nan 8.370 nan 0.000 0.434 12 R N -2.733 117.913 120.500 0.244 0.000 3.863 12 R HA -0.227 4.114 4.340 0.002 0.000 0.313 12 R C -0.128 176.359 176.300 0.312 0.000 1.202 12 R CA 0.943 57.232 56.100 0.316 0.000 0.852 12 R CB -1.950 28.574 30.300 0.372 0.000 1.292 12 R HN 0.236 nan 8.270 nan 0.000 0.519 13 V N 2.598 122.607 119.914 0.157 0.000 2.498 13 V HA 0.412 4.533 4.120 0.002 0.000 0.279 13 V C 0.821 176.961 176.094 0.077 0.000 1.048 13 V CA -0.103 62.150 62.300 -0.078 0.000 0.967 13 V CB 1.236 33.017 31.823 -0.071 0.000 0.988 13 V HN 0.248 nan 8.190 nan 0.000 0.473 14 I N 1.917 122.532 120.570 0.075 0.000 2.892 14 I HA 1.089 5.260 4.170 0.002 0.000 0.306 14 I C 0.037 176.222 176.117 0.113 0.000 1.078 14 I CA -0.572 60.837 61.300 0.181 0.000 1.032 14 I CB 2.522 40.693 38.000 0.286 0.000 1.229 14 I HN 0.689 nan 8.210 nan 0.000 0.435 15 G N 3.645 112.513 108.800 0.114 0.000 2.550 15 G HA2 0.473 4.434 3.960 0.002 0.000 0.293 15 G HA3 0.473 4.434 3.960 0.002 0.000 0.293 15 G C -1.191 173.698 174.900 -0.018 0.000 1.402 15 G CA -0.942 44.166 45.100 0.014 0.000 0.784 15 G HN 0.420 nan 8.290 nan 0.000 0.482 16 M N 0.338 119.902 119.600 -0.059 0.000 2.198 16 M HA 0.293 4.774 4.480 0.002 0.000 0.315 16 M C 1.576 177.784 176.300 -0.154 0.000 1.134 16 M CA -0.523 54.730 55.300 -0.078 0.000 1.171 16 M CB 0.956 33.519 32.600 -0.063 0.000 1.413 16 M HN 0.861 nan 8.290 nan 0.000 0.467 17 E N 1.482 121.601 120.200 -0.136 0.000 2.095 17 E HA -0.258 4.093 4.350 0.002 0.000 0.212 17 E C 1.227 177.694 176.600 -0.222 0.000 1.044 17 E CA 2.257 58.555 56.400 -0.170 0.000 0.857 17 E CB 0.044 29.667 29.700 -0.127 0.000 0.764 17 E HN 0.606 nan 8.360 nan 0.000 0.462 18 N N -0.622 117.977 118.700 -0.168 0.000 2.459 18 N HA -0.057 4.684 4.740 0.002 0.000 0.181 18 N C 1.278 176.682 175.510 -0.178 0.000 1.046 18 N CA 1.014 53.970 53.050 -0.156 0.000 0.904 18 N CB -0.155 38.266 38.487 -0.111 0.000 0.964 18 N HN 0.255 nan 8.380 nan 0.000 0.444 19 A N 0.875 123.579 122.820 -0.195 0.000 1.970 19 A HA 0.056 4.378 4.320 0.002 0.000 0.216 19 A C 0.882 178.277 177.584 -0.315 0.000 1.170 19 A CA 0.448 52.367 52.037 -0.196 0.000 0.645 19 A CB -0.129 18.778 19.000 -0.155 0.000 0.816 19 A HN 0.060 nan 8.150 nan 0.000 0.447 20 M N 0.587 119.898 119.600 -0.482 0.000 2.252 20 M HA 0.155 4.636 4.480 0.002 0.000 0.348 20 M C -1.842 174.030 176.300 -0.712 0.000 1.334 20 M CA -2.439 52.319 55.300 -0.903 0.000 1.071 20 M CB -0.538 31.087 32.600 -1.624 0.000 1.763 20 M HN 0.040 nan 8.290 nan 0.000 0.452 21 P HA 0.047 nan 4.420 nan 0.000 0.245 21 P C -0.405 176.808 177.300 -0.145 0.000 1.203 21 P CA 0.540 63.475 63.100 -0.274 0.000 0.792 21 P CB 0.054 31.699 31.700 -0.092 0.000 0.997 22 W N 0.307 121.519 121.300 -0.146 0.000 2.481 22 W HA 0.689 5.350 4.660 0.002 0.000 0.369 22 W C -0.629 175.853 176.519 -0.063 0.000 1.235 22 W CA -1.089 56.160 57.345 -0.160 0.000 1.344 22 W CB -0.422 28.762 29.460 -0.462 0.000 1.360 22 W HN -0.328 nan 8.180 nan 0.000 0.658 23 N N 0.998 119.908 118.700 0.350 0.000 2.581 23 N HA 0.354 5.095 4.740 0.002 0.000 0.279 23 N C -2.011 173.598 175.510 0.165 0.000 1.124 23 N CA -0.472 52.701 53.050 0.204 0.000 0.833 23 N CB 0.599 39.158 38.487 0.120 0.000 1.338 23 N HN 0.622 nan 8.380 nan 0.000 0.533 24 L N 5.071 126.374 121.223 0.133 0.000 2.462 24 L HA 0.448 4.789 4.340 0.002 0.000 0.255 24 L C -1.564 175.269 176.870 -0.063 0.000 1.076 24 L CA -1.460 53.328 54.840 -0.087 0.000 0.920 24 L CB 2.017 43.894 42.059 -0.302 0.000 1.214 24 L HN 0.298 nan 8.230 nan 0.000 0.472 25 P HA -0.174 nan 4.420 nan 0.000 0.218 25 P C 1.484 178.793 177.300 0.014 0.000 1.149 25 P CA 1.181 64.283 63.100 0.002 0.000 0.817 25 P CB 0.447 32.151 31.700 0.007 0.000 0.785 26 A N 0.358 123.154 122.820 -0.039 0.000 1.933 26 A HA -0.224 4.097 4.320 0.002 0.000 0.218 26 A C 2.204 179.895 177.584 0.178 0.000 1.175 26 A CA 2.123 54.188 52.037 0.048 0.000 0.628 26 A CB -1.613 17.401 19.000 0.024 0.000 0.814 26 A HN 0.158 nan 8.150 nan 0.000 0.444 27 D N -0.222 120.208 120.400 0.049 0.000 2.178 27 D HA -0.117 4.524 4.640 0.002 0.000 0.201 27 D C 1.748 178.232 176.300 0.307 0.000 0.980 27 D CA 1.059 55.202 54.000 0.239 0.000 0.842 27 D CB -0.195 40.614 40.800 0.015 0.000 0.948 27 D HN 0.449 nan 8.370 nan 0.000 0.472 28 L N -0.175 121.153 121.223 0.176 0.000 2.056 28 L HA -0.048 4.293 4.340 0.002 0.000 0.207 28 L C 2.596 179.592 176.870 0.210 0.000 1.078 28 L CA 1.024 55.965 54.840 0.168 0.000 0.749 28 L CB -0.505 41.601 42.059 0.078 0.000 0.901 28 L HN 0.072 nan 8.230 nan 0.000 0.433 29 A N -0.131 122.788 122.820 0.167 0.000 1.877 29 A HA -0.285 4.036 4.320 0.002 0.000 0.216 29 A C 2.176 179.836 177.584 0.128 0.000 1.186 29 A CA 1.620 53.730 52.037 0.123 0.000 0.620 29 A CB -1.176 17.887 19.000 0.105 0.000 0.822 29 A HN 0.700 nan 8.150 nan 0.000 0.443 30 W N -0.156 121.101 121.300 -0.072 0.000 2.335 30 W HA -0.271 4.389 4.660 0.001 0.000 0.311 30 W C 1.938 178.396 176.519 -0.102 0.000 1.213 30 W CA 1.994 59.207 57.345 -0.220 0.000 1.274 30 W CB -0.548 28.642 29.460 -0.451 0.000 1.148 30 W HN 0.411 nan 8.180 nan 0.000 0.498 31 F N 2.120 122.063 119.950 -0.011 0.000 2.134 31 F HA -0.187 4.341 4.527 0.002 0.000 0.299 31 F C 2.623 178.296 175.800 -0.212 0.000 1.097 31 F CA 2.778 60.687 58.000 -0.151 0.000 1.264 31 F CB -0.748 38.264 39.000 0.020 0.000 1.001 31 F HN -0.215 nan 8.300 nan 0.000 0.479 32 K N 0.521 120.966 120.400 0.075 0.000 1.985 32 K HA -0.273 4.048 4.320 0.002 0.000 0.210 32 K C 2.483 178.938 176.600 -0.243 0.000 1.047 32 K CA 1.756 58.018 56.287 -0.043 0.000 0.932 32 K CB -0.443 32.096 32.500 0.065 0.000 0.716 32 K HN 0.234 nan 8.250 nan 0.000 0.439 33 R N 0.434 120.799 120.500 -0.226 0.000 2.133 33 R HA -0.133 4.208 4.340 0.002 0.000 0.247 33 R C 1.534 177.579 176.300 -0.425 0.000 1.151 33 R CA 2.065 57.997 56.100 -0.279 0.000 0.971 33 R CB -0.109 30.042 30.300 -0.249 0.000 0.866 33 R HN 0.345 nan 8.270 nan 0.000 0.447 34 N N -1.017 117.301 118.700 -0.637 0.000 2.412 34 N HA -0.053 4.688 4.740 0.002 0.000 0.184 34 N C 0.968 176.045 175.510 -0.722 0.000 1.101 34 N CA 1.381 53.970 53.050 -0.770 0.000 0.881 34 N CB 0.811 38.592 38.487 -1.176 0.000 0.969 34 N HN 0.434 nan 8.380 nan 0.000 0.459 35 T N -2.550 111.589 114.554 -0.692 0.000 3.010 35 T HA 0.196 4.547 4.350 0.002 0.000 0.257 35 T C 0.606 175.073 174.700 -0.390 0.000 1.020 35 T CA -0.377 61.349 62.100 -0.624 0.000 0.938 35 T CB 0.067 68.380 68.868 -0.925 0.000 1.049 35 T HN -0.133 nan 8.240 nan 0.000 0.522 36 L N 3.143 124.177 121.223 -0.314 0.000 2.490 36 L HA 0.238 4.579 4.340 0.002 0.000 0.274 36 L C 0.104 176.877 176.870 -0.163 0.000 1.201 36 L CA 1.164 55.886 54.840 -0.196 0.000 0.869 36 L CB -0.382 41.583 42.059 -0.157 0.000 1.123 36 L HN 0.306 nan 8.230 nan 0.000 0.484 37 D N 1.635 121.961 120.400 -0.123 0.000 3.076 37 D HA -0.196 4.445 4.640 0.002 0.000 0.218 37 D C -0.332 175.902 176.300 -0.110 0.000 1.156 37 D CA 1.041 54.980 54.000 -0.101 0.000 0.921 37 D CB -0.791 39.956 40.800 -0.088 0.000 1.113 37 D HN 0.650 nan 8.370 nan 0.000 0.418 38 K N -0.113 120.206 120.400 -0.136 0.000 2.395 38 K HA 0.589 4.910 4.320 0.002 0.000 0.247 38 K C -2.769 173.754 176.600 -0.130 0.000 0.973 38 K CA -1.720 54.486 56.287 -0.135 0.000 0.828 38 K CB 2.702 35.099 32.500 -0.172 0.000 1.272 38 K HN -0.204 nan 8.250 nan 0.000 0.439 39 P HA 0.123 nan 4.420 nan 0.000 0.282 39 P C -0.824 176.394 177.300 -0.136 0.000 1.249 39 P CA -0.579 62.453 63.100 -0.114 0.000 0.806 39 P CB 0.961 32.603 31.700 -0.096 0.000 0.984 40 V N 0.690 120.522 119.914 -0.136 0.000 2.588 40 V HA 0.591 4.712 4.120 0.002 0.000 0.304 40 V C -0.328 175.671 176.094 -0.158 0.000 1.042 40 V CA -0.883 61.332 62.300 -0.142 0.000 0.877 40 V CB 1.527 33.289 31.823 -0.102 0.000 0.996 40 V HN 0.289 nan 8.190 nan 0.000 0.425 41 I N 6.319 126.766 120.570 -0.205 0.000 2.437 41 I HA 0.728 4.899 4.170 0.002 0.000 0.298 41 I C 0.144 176.137 176.117 -0.206 0.000 0.984 41 I CA -0.530 60.623 61.300 -0.245 0.000 1.214 41 I CB 1.809 39.571 38.000 -0.396 0.000 1.365 41 I HN 0.896 nan 8.210 nan 0.000 0.469 42 M N 3.437 122.940 119.600 -0.162 0.000 2.622 42 M HA 0.730 5.211 4.480 0.002 0.000 0.276 42 M C -0.691 175.571 176.300 -0.064 0.000 1.265 42 M CA -0.711 54.526 55.300 -0.105 0.000 0.850 42 M CB 1.940 34.517 32.600 -0.037 0.000 1.720 42 M HN 0.503 nan 8.290 nan 0.000 0.465 43 G N 0.546 109.338 108.800 -0.014 0.000 2.504 43 G HA2 0.376 4.337 3.960 0.002 0.000 0.288 43 G HA3 0.376 4.337 3.960 0.002 0.000 0.288 43 G C 0.268 175.213 174.900 0.076 0.000 1.182 43 G CA -0.589 44.540 45.100 0.048 0.000 0.894 43 G HN 1.041 nan 8.290 nan 0.000 0.521 44 R N -0.886 119.657 120.500 0.072 0.000 2.103 44 R HA -0.174 4.167 4.340 0.002 0.000 0.242 44 R C 2.012 178.346 176.300 0.058 0.000 1.142 44 R CA 1.949 58.100 56.100 0.086 0.000 0.960 44 R CB -0.459 29.888 30.300 0.077 0.000 0.858 44 R HN 0.769 nan 8.270 nan 0.000 0.439 45 H N -0.497 118.652 119.070 0.132 0.000 2.290 45 H HA -0.091 4.466 4.556 0.002 0.000 0.298 45 H C 2.074 177.442 175.328 0.066 0.000 1.087 45 H CA 2.072 58.171 56.048 0.085 0.000 1.291 45 H CB -0.461 29.332 29.762 0.051 0.000 1.369 45 H HN 0.312 nan 8.280 nan 0.000 0.492 46 T N 1.513 116.169 114.554 0.171 0.000 2.746 46 T HA -0.193 4.158 4.350 0.002 0.000 0.267 46 T C 1.763 176.527 174.700 0.108 0.000 1.039 46 T CA 1.156 63.316 62.100 0.101 0.000 1.142 46 T CB -0.547 68.355 68.868 0.057 0.000 0.866 46 T HN 0.574 nan 8.240 nan 0.000 0.444 47 W N 2.414 123.684 121.300 -0.050 0.000 2.317 47 W HA -0.234 4.427 4.660 0.002 0.000 0.318 47 W C 1.800 178.299 176.519 -0.033 0.000 1.227 47 W CA 1.634 58.935 57.345 -0.073 0.000 1.269 47 W CB -0.155 29.230 29.460 -0.126 0.000 1.155 47 W HN 0.401 nan 8.180 nan 0.000 0.484 48 E N 0.130 120.159 120.200 -0.284 0.000 2.204 48 E HA -0.206 4.145 4.350 0.002 0.000 0.195 48 E C 2.272 178.690 176.600 -0.304 0.000 0.990 48 E CA 1.337 57.481 56.400 -0.428 0.000 0.821 48 E CB -0.507 29.110 29.700 -0.139 0.000 0.750 48 E HN 0.134 nan 8.360 nan 0.000 0.477 49 S N 0.914 116.517 115.700 -0.160 0.000 2.356 49 S HA -0.118 4.353 4.470 0.002 0.000 0.223 49 S C 1.991 176.489 174.600 -0.170 0.000 1.032 49 S CA 0.882 59.010 58.200 -0.119 0.000 1.005 49 S CB -0.109 63.060 63.200 -0.050 0.000 0.867 49 S HN 0.196 nan 8.310 nan 0.000 0.449 50 I N 0.562 121.016 120.570 -0.195 0.000 2.439 50 I HA 0.061 4.232 4.170 0.002 0.000 0.251 50 I C 2.081 178.016 176.117 -0.303 0.000 1.139 50 I CA 0.672 61.857 61.300 -0.192 0.000 1.438 50 I CB -0.785 37.157 38.000 -0.097 0.000 1.085 50 I HN 0.527 nan 8.210 nan 0.000 0.427 51 G N 2.240 110.700 108.800 -0.566 0.000 2.186 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.266 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.266 51 G C 0.302 174.917 174.900 -0.475 0.000 0.982 51 G CA 1.028 45.759 45.100 -0.616 0.000 0.670 51 G HN 0.611 nan 8.290 nan 0.000 0.533 52 R N -1.754 118.546 120.500 -0.333 0.000 2.634 52 R HA 0.677 5.018 4.340 0.002 0.000 0.263 52 R C -3.385 173.028 176.300 0.189 0.000 1.060 52 R CA -1.954 54.135 56.100 -0.020 0.000 0.898 52 R CB 0.003 30.300 30.300 -0.006 0.000 1.253 52 R HN 0.041 nan 8.270 nan 0.000 0.461 53 P HA 0.176 nan 4.420 nan 0.000 0.272 53 P C -0.551 176.835 177.300 0.143 0.000 1.223 53 P CA -0.417 62.847 63.100 0.273 0.000 0.784 53 P CB 0.549 32.337 31.700 0.147 0.000 0.923 54 L N 4.131 125.423 121.223 0.116 0.000 2.290 54 L HA 0.310 4.651 4.340 0.002 0.000 0.284 54 L C -1.799 175.099 176.870 0.047 0.000 1.078 54 L CA -1.984 52.909 54.840 0.088 0.000 0.815 54 L CB 0.656 42.781 42.059 0.111 0.000 1.162 54 L HN 0.233 nan 8.230 nan 0.000 0.435 55 P HA 0.062 nan 4.420 nan 0.000 0.271 55 P C 0.602 177.900 177.300 -0.004 0.000 1.218 55 P CA 0.205 63.314 63.100 0.016 0.000 0.780 55 P CB 0.999 32.708 31.700 0.016 0.000 0.901 56 G N 1.807 110.597 108.800 -0.016 0.000 2.198 56 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 56 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 56 G C 0.018 174.887 174.900 -0.052 0.000 1.025 56 G CA 0.013 45.093 45.100 -0.034 0.000 0.769 56 G HN 0.695 nan 8.290 nan 0.000 0.507 57 R N -1.020 119.451 120.500 -0.049 0.000 2.626 57 R HA 0.470 4.811 4.340 0.002 0.000 0.274 57 R C -0.286 175.974 176.300 -0.067 0.000 1.031 57 R CA -0.968 55.090 56.100 -0.070 0.000 0.898 57 R CB 1.509 31.763 30.300 -0.078 0.000 1.222 57 R HN 0.151 nan 8.270 nan 0.000 0.455 58 K N 2.419 122.771 120.400 -0.080 0.000 2.316 58 K HA 0.172 4.493 4.320 0.002 0.000 0.289 58 K C -0.838 175.694 176.600 -0.114 0.000 1.070 58 K CA -0.102 56.133 56.287 -0.087 0.000 0.928 58 K CB 0.397 32.847 32.500 -0.083 0.000 1.039 58 K HN 0.545 nan 8.250 nan 0.000 0.480 59 N N 5.562 124.180 118.700 -0.136 0.000 2.422 59 N HA 0.197 4.938 4.740 0.002 0.000 0.264 59 N C -0.809 174.527 175.510 -0.291 0.000 1.063 59 N CA -0.379 52.555 53.050 -0.193 0.000 0.959 59 N CB 1.010 39.383 38.487 -0.191 0.000 1.087 59 N HN 0.359 nan 8.380 nan 0.000 0.483 60 I N 3.578 123.981 120.570 -0.278 0.000 2.362 60 I HA 0.306 4.477 4.170 0.002 0.000 0.289 60 I C -0.421 175.474 176.117 -0.370 0.000 0.994 60 I CA -0.731 60.388 61.300 -0.302 0.000 1.158 60 I CB 1.290 39.179 38.000 -0.184 0.000 1.315 60 I HN 0.317 nan 8.210 nan 0.000 0.451 61 I N 6.839 127.077 120.570 -0.553 0.000 2.359 61 I HA 0.335 4.506 4.170 0.002 0.000 0.294 61 I C -0.315 175.646 176.117 -0.260 0.000 0.987 61 I CA -0.899 60.052 61.300 -0.582 0.000 1.225 61 I CB 1.325 38.541 38.000 -1.308 0.000 1.366 61 I HN 0.361 nan 8.210 nan 0.000 0.466 62 L N 6.342 127.500 121.223 -0.108 0.000 2.275 62 L HA 0.714 5.055 4.340 0.002 0.000 0.288 62 L C -0.031 176.896 176.870 0.094 0.000 1.046 62 L CA 0.583 55.444 54.840 0.034 0.000 0.805 62 L CB 1.204 43.315 42.059 0.086 0.000 1.193 62 L HN 0.795 nan 8.230 nan 0.000 0.426 63 S N 2.221 118.014 115.700 0.156 0.000 2.565 63 S HA 0.273 4.744 4.470 0.002 0.000 0.274 63 S C 0.104 174.787 174.600 0.139 0.000 1.144 63 S CA 0.014 58.320 58.200 0.176 0.000 0.849 63 S CB 1.169 64.537 63.200 0.280 0.000 1.103 63 S HN 0.761 nan 8.310 nan 0.000 0.455 64 S N 1.310 117.067 115.700 0.096 0.000 2.458 64 S HA 0.204 4.675 4.470 0.002 0.000 0.223 64 S C 0.514 175.134 174.600 0.033 0.000 1.019 64 S CA 0.758 58.996 58.200 0.062 0.000 0.937 64 S CB -0.299 62.931 63.200 0.050 0.000 0.788 64 S HN 0.725 nan 8.310 nan 0.000 0.511 65 Q N 2.005 121.817 119.800 0.019 0.000 2.260 65 Q HA 0.445 4.786 4.340 0.002 0.000 0.238 65 Q C -2.488 173.445 176.000 -0.111 0.000 0.948 65 Q CA -2.048 53.730 55.803 -0.041 0.000 0.895 65 Q CB 0.185 28.890 28.738 -0.056 0.000 1.218 65 Q HN 0.219 nan 8.270 nan 0.000 0.470 66 P HA 0.058 nan 4.420 nan 0.000 0.269 66 P C -0.265 176.687 177.300 -0.580 0.000 1.209 66 P CA -0.115 62.824 63.100 -0.267 0.000 0.776 66 P CB 0.423 32.002 31.700 -0.201 0.000 0.876 67 G N 0.486 108.652 108.800 -1.057 0.000 2.539 67 G HA2 0.439 4.400 3.960 0.002 0.000 0.258 67 G HA3 0.439 4.400 3.960 0.002 0.000 0.258 67 G C -0.020 174.153 174.900 -1.211 0.000 1.202 67 G CA -0.363 43.295 45.100 -2.403 0.000 0.851 67 G HN 0.565 nan 8.290 nan 0.000 0.556 68 T N -1.792 112.239 114.554 -0.872 0.000 3.483 68 T HA 0.404 4.755 4.350 0.002 0.000 0.258 68 T C -0.603 174.151 174.700 0.090 0.000 1.013 68 T CA -0.563 61.393 62.100 -0.239 0.000 1.078 68 T CB 0.353 69.139 68.868 -0.137 0.000 1.111 68 T HN 0.474 nan 8.240 nan 0.000 0.538 69 D N 0.551 121.074 120.400 0.205 0.000 2.400 69 D HA 0.106 4.747 4.640 0.002 0.000 0.197 69 D C -0.664 175.838 176.300 0.336 0.000 1.295 69 D CA -0.290 53.917 54.000 0.344 0.000 0.878 69 D CB 1.525 42.662 40.800 0.561 0.000 1.659 69 D HN 0.008 nan 8.370 nan 0.000 0.546 70 D N 2.264 122.777 120.400 0.189 0.000 2.363 70 D HA -0.006 4.635 4.640 0.002 0.000 0.226 70 D C 1.433 177.796 176.300 0.104 0.000 1.020 70 D CA 0.287 54.372 54.000 0.142 0.000 0.892 70 D CB 0.348 41.197 40.800 0.082 0.000 0.900 70 D HN 0.337 nan 8.370 nan 0.000 0.531 71 R N 0.044 120.610 120.500 0.111 0.000 2.307 71 R HA 0.059 4.400 4.340 0.002 0.000 0.199 71 R C 0.913 177.185 176.300 -0.047 0.000 1.000 71 R CA 0.163 56.296 56.100 0.056 0.000 1.023 71 R CB 0.166 30.526 30.300 0.100 0.000 0.908 71 R HN 0.113 nan 8.270 nan 0.000 0.473 72 V N -4.711 115.119 119.914 -0.139 0.000 3.141 72 V HA 0.552 4.673 4.120 0.002 0.000 0.312 72 V C -0.281 175.610 176.094 -0.338 0.000 1.157 72 V CA -1.079 61.002 62.300 -0.366 0.000 1.041 72 V CB 2.218 33.558 31.823 -0.805 0.000 1.071 72 V HN -0.155 nan 8.190 nan 0.000 0.441 73 T N 1.912 116.235 114.554 -0.384 0.000 2.767 73 T HA 0.483 4.834 4.350 0.002 0.000 0.288 73 T C -1.059 173.428 174.700 -0.355 0.000 0.963 73 T CA 0.368 62.335 62.100 -0.223 0.000 1.019 73 T CB 0.341 69.117 68.868 -0.153 0.000 0.923 73 T HN 0.656 nan 8.240 nan 0.000 0.468 74 W N 3.328 124.548 121.300 -0.134 0.000 2.433 74 W HA 0.589 5.250 4.660 0.002 0.000 0.315 74 W C -0.050 176.424 176.519 -0.075 0.000 1.087 74 W CA -0.749 56.520 57.345 -0.126 0.000 1.205 74 W CB 1.008 30.399 29.460 -0.115 0.000 1.288 74 W HN 0.534 nan 8.180 nan 0.000 0.504 75 V N 0.191 120.194 119.914 0.149 0.000 3.001 75 V HA 0.578 4.699 4.120 0.002 0.000 0.314 75 V C 0.057 176.218 176.094 0.113 0.000 1.099 75 V CA -1.310 61.051 62.300 0.101 0.000 0.989 75 V CB 2.493 34.348 31.823 0.054 0.000 1.040 75 V HN 0.686 nan 8.190 nan 0.000 0.434 76 K N 1.067 121.517 120.400 0.084 0.000 2.374 76 K HA 0.387 4.708 4.320 0.002 0.000 0.202 76 K C 0.286 176.923 176.600 0.062 0.000 1.040 76 K CA 0.689 57.021 56.287 0.074 0.000 1.085 76 K CB 0.866 33.400 32.500 0.056 0.000 0.873 76 K HN 0.995 nan 8.250 nan 0.000 0.539 77 S N -1.997 113.741 115.700 0.062 0.000 2.615 77 S HA 0.212 4.683 4.470 0.002 0.000 0.269 77 S C 0.836 175.473 174.600 0.061 0.000 1.161 77 S CA -0.911 57.316 58.200 0.045 0.000 0.817 77 S CB 1.406 64.619 63.200 0.023 0.000 1.131 77 S HN -0.217 nan 8.310 nan 0.000 0.467 78 V N 1.273 121.189 119.914 0.003 0.000 2.287 78 V HA -0.153 3.968 4.120 0.002 0.000 0.248 78 V C 2.075 178.187 176.094 0.030 0.000 1.053 78 V CA 2.473 64.738 62.300 -0.058 0.000 1.027 78 V CB -0.867 30.740 31.823 -0.361 0.000 0.646 78 V HN 0.909 nan 8.190 nan 0.000 0.447 79 D N -0.669 119.733 120.400 0.002 0.000 2.144 79 D HA -0.168 4.473 4.640 0.002 0.000 0.200 79 D C 2.185 178.515 176.300 0.050 0.000 0.978 79 D CA 1.349 55.364 54.000 0.025 0.000 0.833 79 D CB -0.120 40.684 40.800 0.006 0.000 0.961 79 D HN 0.588 nan 8.370 nan 0.000 0.470 80 E N 0.454 120.684 120.200 0.050 0.000 2.077 80 E HA -0.158 4.193 4.350 0.002 0.000 0.193 80 E C 1.970 178.607 176.600 0.061 0.000 0.989 80 E CA 1.018 57.447 56.400 0.049 0.000 0.800 80 E CB 0.025 29.752 29.700 0.045 0.000 0.746 80 E HN 0.151 nan 8.360 nan 0.000 0.452 81 A N 0.977 123.854 122.820 0.095 0.000 1.933 81 A HA -0.157 4.164 4.320 0.002 0.000 0.218 81 A C 2.136 179.778 177.584 0.096 0.000 1.175 81 A CA 1.206 53.304 52.037 0.101 0.000 0.628 81 A CB -0.541 18.585 19.000 0.211 0.000 0.814 81 A HN 0.350 nan 8.150 nan 0.000 0.444 82 I N -0.710 119.942 120.570 0.137 0.000 2.439 82 I HA -0.199 3.972 4.170 0.002 0.000 0.251 82 I C 2.791 178.944 176.117 0.060 0.000 1.139 82 I CA 0.860 62.230 61.300 0.117 0.000 1.438 82 I CB -0.138 37.948 38.000 0.142 0.000 1.085 82 I HN 0.372 nan 8.210 nan 0.000 0.427 83 A N 0.481 123.330 122.820 0.048 0.000 1.935 83 A HA 0.072 4.393 4.320 0.002 0.000 0.214 83 A C 2.459 180.052 177.584 0.015 0.000 1.178 83 A CA 1.113 53.167 52.037 0.028 0.000 0.640 83 A CB -0.552 18.463 19.000 0.026 0.000 0.825 83 A HN 0.358 nan 8.150 nan 0.000 0.447 84 A N -1.092 121.736 122.820 0.013 0.000 2.178 84 A HA -0.110 4.211 4.320 0.002 0.000 0.218 84 A C 2.024 179.599 177.584 -0.015 0.000 1.157 84 A CA 1.489 53.524 52.037 -0.003 0.000 0.689 84 A CB -1.085 17.908 19.000 -0.011 0.000 0.787 84 A HN 0.585 nan 8.150 nan 0.000 0.465 85 C N -1.876 117.418 119.300 -0.010 0.000 2.467 85 C HA 0.431 4.892 4.460 0.002 0.000 0.279 85 C C 1.860 176.841 174.990 -0.016 0.000 1.347 85 C CA 0.379 59.385 59.018 -0.021 0.000 1.748 85 C CB -1.465 26.264 27.740 -0.019 0.000 1.977 85 C HN 1.097 nan 8.230 nan 0.000 0.501 86 G N 0.657 109.454 108.800 -0.005 0.000 2.632 86 G HA2 -0.153 3.808 3.960 0.002 0.000 0.224 86 G HA3 -0.153 3.808 3.960 0.002 0.000 0.224 86 G C -1.210 173.688 174.900 -0.003 0.000 1.341 86 G CA -0.164 44.933 45.100 -0.005 0.000 0.880 86 G HN 0.332 nan 8.290 nan 0.000 0.566 87 D N 1.514 121.911 120.400 -0.005 0.000 2.468 87 D HA 0.453 5.094 4.640 0.002 0.000 0.218 87 D C 0.779 177.074 176.300 -0.009 0.000 1.155 87 D CA 0.687 54.684 54.000 -0.004 0.000 0.924 87 D CB 0.807 41.605 40.800 -0.003 0.000 1.029 87 D HN 1.080 nan 8.370 nan 0.000 0.515 88 V N 0.067 119.974 119.914 -0.010 0.000 3.074 88 V HA 0.567 4.688 4.120 0.002 0.000 0.314 88 V C -1.788 174.298 176.094 -0.013 0.000 1.117 88 V CA -1.530 60.760 62.300 -0.017 0.000 1.014 88 V CB 1.770 33.576 31.823 -0.029 0.000 1.057 88 V HN -0.007 nan 8.190 nan 0.000 0.438 89 P HA 0.106 nan 4.420 nan 0.000 0.216 89 P C 0.100 177.397 177.300 -0.005 0.000 1.153 89 P CA 1.048 64.142 63.100 -0.011 0.000 0.844 89 P CB 0.380 32.070 31.700 -0.016 0.000 0.787 90 E N -0.560 119.629 120.200 -0.019 0.000 2.290 90 E HA 0.434 4.785 4.350 0.002 0.000 0.274 90 E C -1.176 175.403 176.600 -0.036 0.000 0.889 90 E CA -0.614 55.779 56.400 -0.011 0.000 0.760 90 E CB 1.563 31.255 29.700 -0.012 0.000 1.206 90 E HN -0.117 nan 8.360 nan 0.000 0.419 91 I N 3.986 124.543 120.570 -0.021 0.000 2.392 91 I HA 0.337 4.508 4.170 0.002 0.000 0.295 91 I C -0.131 175.940 176.117 -0.076 0.000 0.985 91 I CA -0.879 60.388 61.300 -0.055 0.000 1.221 91 I CB 1.351 39.330 38.000 -0.035 0.000 1.366 91 I HN 0.413 nan 8.210 nan 0.000 0.467 92 M N 5.984 125.505 119.600 -0.131 0.000 2.227 92 M HA 0.390 4.871 4.480 0.002 0.000 0.335 92 M C -0.704 175.510 176.300 -0.142 0.000 1.053 92 M CA -0.774 54.440 55.300 -0.143 0.000 0.973 92 M CB 1.621 34.076 32.600 -0.242 0.000 1.623 92 M HN 0.156 nan 8.290 nan 0.000 0.434 93 V N 5.365 125.233 119.914 -0.076 0.000 2.370 93 V HA 0.289 4.410 4.120 0.002 0.000 0.279 93 V C 1.172 177.321 176.094 0.091 0.000 1.029 93 V CA -0.329 61.905 62.300 -0.109 0.000 0.870 93 V CB 1.084 32.799 31.823 -0.180 0.000 0.984 93 V HN 0.898 nan 8.190 nan 0.000 0.451 94 I N 2.031 122.607 120.570 0.011 0.000 3.883 94 I HA 0.718 4.889 4.170 0.002 0.000 0.326 94 I C 0.850 176.930 176.117 -0.061 0.000 1.283 94 I CA 0.511 61.892 61.300 0.135 0.000 1.161 94 I CB -0.012 38.123 38.000 0.225 0.000 1.012 94 I HN 0.762 nan 8.210 nan 0.000 0.421 95 G N 0.455 108.939 108.800 -0.527 0.000 2.422 95 G HA2 0.140 4.101 3.960 0.002 0.000 0.607 95 G HA3 0.140 4.101 3.960 0.002 0.000 0.607 95 G C -0.107 174.566 174.900 -0.379 0.000 1.270 95 G CA -0.599 43.888 45.100 -1.021 0.000 0.992 95 G HN 0.546 nan 8.290 nan 0.000 0.499 96 G N -1.017 107.647 108.800 -0.227 0.000 2.666 96 G HA2 0.590 4.551 3.960 0.002 0.000 0.207 96 G HA3 0.590 4.551 3.960 0.002 0.000 0.207 96 G C 1.701 176.475 174.900 -0.209 0.000 1.481 96 G CA 1.123 46.081 45.100 -0.237 0.000 1.071 96 G HN 1.954 nan 8.290 nan 0.000 0.572 97 G N -0.242 108.588 108.800 0.049 0.000 2.631 97 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 97 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 97 G C 1.910 176.876 174.900 0.110 0.000 1.214 97 G CA 1.182 46.374 45.100 0.153 0.000 0.785 97 G HN 0.378 nan 8.290 nan 0.000 0.596 98 R N -0.073 120.473 120.500 0.076 0.000 2.091 98 R HA -0.055 4.286 4.340 0.002 0.000 0.238 98 R C 2.823 179.185 176.300 0.103 0.000 1.136 98 R CA 1.197 57.347 56.100 0.083 0.000 0.959 98 R CB -1.032 29.319 30.300 0.084 0.000 0.856 98 R HN 0.365 nan 8.270 nan 0.000 0.437 99 V N 0.292 120.258 119.914 0.087 0.000 2.295 99 V HA -0.273 3.848 4.120 0.002 0.000 0.246 99 V C 2.107 178.357 176.094 0.261 0.000 1.049 99 V CA 1.680 64.075 62.300 0.159 0.000 1.024 99 V CB -0.660 31.181 31.823 0.031 0.000 0.648 99 V HN 0.187 nan 8.190 nan 0.000 0.447 100 Y N 0.762 121.151 120.300 0.148 0.000 2.081 100 Y HA -0.245 4.306 4.550 0.002 0.000 0.280 100 Y C 2.625 178.538 175.900 0.020 0.000 1.163 100 Y CA 1.486 59.627 58.100 0.068 0.000 1.135 100 Y CB -0.832 37.572 38.460 -0.093 0.000 0.970 100 Y HN 0.358 nan 8.280 nan 0.000 0.498 101 E N -0.253 120.042 120.200 0.157 0.000 2.070 101 E HA -0.306 4.045 4.350 0.002 0.000 0.197 101 E C 2.118 178.762 176.600 0.072 0.000 1.004 101 E CA 1.799 58.240 56.400 0.069 0.000 0.805 101 E CB -0.200 29.534 29.700 0.057 0.000 0.744 101 E HN 0.625 nan 8.360 nan 0.000 0.451 102 Q N -0.869 118.976 119.800 0.076 0.000 2.123 102 Q HA -0.104 4.237 4.340 0.002 0.000 0.199 102 Q C 1.790 177.710 176.000 -0.134 0.000 0.966 102 Q CA 1.074 56.844 55.803 -0.055 0.000 0.845 102 Q CB 0.018 28.681 28.738 -0.126 0.000 0.907 102 Q HN 0.259 nan 8.270 nan 0.000 0.439 103 F N -0.283 119.723 119.950 0.093 0.000 2.473 103 F HA -0.049 4.479 4.527 0.002 0.000 0.294 103 F C 1.849 177.729 175.800 0.134 0.000 1.103 103 F CA 0.028 58.094 58.000 0.111 0.000 1.442 103 F CB -0.128 38.947 39.000 0.126 0.000 1.097 103 F HN 0.067 nan 8.300 nan 0.000 0.547 104 L N 2.403 123.790 121.223 0.273 0.000 2.034 104 L HA -0.169 4.173 4.340 0.002 0.000 0.217 104 L C -0.838 176.190 176.870 0.265 0.000 1.077 104 L CA 2.326 57.312 54.840 0.244 0.000 0.769 104 L CB -1.952 40.187 42.059 0.133 0.000 0.890 104 L HN -0.089 nan 8.230 nan 0.000 0.435 105 P HA -0.085 nan 4.420 nan 0.000 0.242 105 P C 0.943 178.313 177.300 0.117 0.000 1.197 105 P CA 1.232 64.418 63.100 0.142 0.000 0.765 105 P CB -0.024 31.725 31.700 0.081 0.000 0.936 106 K N -1.102 119.386 120.400 0.148 0.000 2.370 106 K HA 0.243 4.564 4.320 0.002 0.000 0.194 106 K C 1.069 177.777 176.600 0.180 0.000 1.070 106 K CA -0.050 56.320 56.287 0.137 0.000 0.998 106 K CB 0.509 33.089 32.500 0.134 0.000 0.911 106 K HN 0.022 nan 8.250 nan 0.000 0.533 107 A N 1.204 124.178 122.820 0.257 0.000 2.366 107 A HA 0.096 4.417 4.320 0.002 0.000 0.249 107 A C 0.677 178.419 177.584 0.264 0.000 1.084 107 A CA 0.111 52.329 52.037 0.302 0.000 0.794 107 A CB 0.514 19.762 19.000 0.413 0.000 1.034 107 A HN 0.109 nan 8.150 nan 0.000 0.491 108 Q N -0.592 119.353 119.800 0.240 0.000 2.157 108 Q HA 0.229 4.570 4.340 0.002 0.000 0.235 108 Q C -0.419 175.733 176.000 0.253 0.000 0.803 108 Q CA 0.479 56.342 55.803 0.101 0.000 0.967 108 Q CB 0.835 29.598 28.738 0.041 0.000 1.150 108 Q HN 0.732 nan 8.270 nan 0.000 0.482 109 K N 0.387 121.031 120.400 0.407 0.000 2.532 109 K HA 0.619 4.940 4.320 0.002 0.000 0.265 109 K C -1.630 175.110 176.600 0.234 0.000 0.948 109 K CA -0.411 56.078 56.287 0.338 0.000 0.842 109 K CB 1.880 34.462 32.500 0.136 0.000 1.392 109 K HN -0.118 nan 8.250 nan 0.000 0.436 110 L N 3.049 124.279 121.223 0.011 0.000 2.439 110 L HA 0.465 4.807 4.340 0.002 0.000 0.270 110 L C -1.416 175.373 176.870 -0.136 0.000 0.972 110 L CA -0.864 53.898 54.840 -0.130 0.000 0.836 110 L CB 1.294 43.057 42.059 -0.493 0.000 1.255 110 L HN 0.540 nan 8.230 nan 0.000 0.404 111 Y N 4.389 124.690 120.300 0.000 0.000 2.417 111 Y HA 0.651 5.202 4.550 0.001 0.000 0.336 111 Y C -0.174 175.785 175.900 0.099 0.000 0.961 111 Y CA -0.447 57.729 58.100 0.127 0.000 1.215 111 Y CB 1.081 39.588 38.460 0.078 0.000 1.120 111 Y HN 0.358 nan 8.280 nan 0.000 0.499 112 L N 2.436 123.787 121.223 0.213 0.000 2.370 112 L HA 0.716 5.057 4.340 0.002 0.000 0.266 112 L C -0.412 176.445 176.870 -0.022 0.000 1.002 112 L CA -0.953 53.855 54.840 -0.054 0.000 0.818 112 L CB 2.400 44.189 42.059 -0.450 0.000 1.325 112 L HN 0.328 nan 8.230 nan 0.000 0.418 113 T N 0.253 114.732 114.554 -0.125 0.000 2.772 113 T HA 0.364 4.715 4.350 0.002 0.000 0.288 113 T C -0.571 173.910 174.700 -0.365 0.000 0.994 113 T CA -0.482 61.522 62.100 -0.159 0.000 0.951 113 T CB 0.300 69.162 68.868 -0.010 0.000 0.933 113 T HN 0.322 nan 8.240 nan 0.000 0.447 114 H N 3.755 122.729 119.070 -0.159 0.000 2.690 114 H HA 0.348 4.905 4.556 0.002 0.000 0.289 114 H C -0.034 175.185 175.328 -0.183 0.000 1.089 114 H CA -0.443 55.517 56.048 -0.147 0.000 1.299 114 H CB 0.423 30.129 29.762 -0.094 0.000 1.405 114 H HN 0.512 nan 8.280 nan 0.000 0.463 115 I N 3.640 124.107 120.570 -0.171 0.000 2.304 115 I HA 0.004 4.175 4.170 0.002 0.000 0.291 115 I C 0.111 176.177 176.117 -0.084 0.000 1.018 115 I CA -0.680 60.463 61.300 -0.262 0.000 1.260 115 I CB 0.873 38.425 38.000 -0.745 0.000 1.390 115 I HN 0.319 nan 8.210 nan 0.000 0.475 116 D N 7.838 128.252 120.400 0.023 0.000 2.540 116 D HA 0.324 4.965 4.640 0.002 0.000 0.237 116 D C 0.059 176.458 176.300 0.166 0.000 1.181 116 D CA 0.299 54.355 54.000 0.094 0.000 1.119 116 D CB 0.280 41.154 40.800 0.123 0.000 1.119 116 D HN 0.578 nan 8.370 nan 0.000 0.498 117 A N 1.798 124.694 122.820 0.126 0.000 2.520 117 A HA 0.493 4.814 4.320 0.002 0.000 0.298 117 A C -0.615 177.058 177.584 0.148 0.000 1.051 117 A CA -0.915 51.233 52.037 0.185 0.000 0.690 117 A CB 1.724 20.817 19.000 0.154 0.000 1.281 117 A HN 0.175 nan 8.150 nan 0.000 0.402 118 E N 0.658 120.947 120.200 0.148 0.000 2.151 118 E HA 0.532 4.883 4.350 0.002 0.000 0.275 118 E C -0.754 175.913 176.600 0.113 0.000 0.936 118 E CA -0.771 55.698 56.400 0.115 0.000 0.777 118 E CB 2.263 32.019 29.700 0.092 0.000 1.108 118 E HN 0.953 nan 8.360 nan 0.000 0.401 119 V N 0.318 120.291 119.914 0.098 0.000 3.048 119 V HA 0.398 4.519 4.120 0.002 0.000 0.303 119 V C -1.033 175.092 176.094 0.051 0.000 1.214 119 V CA -0.931 61.411 62.300 0.070 0.000 0.984 119 V CB 2.193 34.054 31.823 0.062 0.000 1.054 119 V HN 0.670 nan 8.190 nan 0.000 0.430 120 E N 2.209 122.428 120.200 0.032 0.000 2.167 120 E HA 0.666 5.017 4.350 0.002 0.000 0.284 120 E C -0.186 176.416 176.600 0.003 0.000 1.016 120 E CA 0.259 56.677 56.400 0.029 0.000 0.817 120 E CB 1.338 31.057 29.700 0.031 0.000 1.080 120 E HN 1.260 nan 8.360 nan 0.000 0.397 121 G N 3.215 112.008 108.800 -0.013 0.000 2.667 121 G HA2 0.092 4.053 3.960 0.002 0.000 0.298 121 G HA3 0.092 4.053 3.960 0.002 0.000 0.298 121 G C 0.124 174.991 174.900 -0.055 0.000 1.377 121 G CA -0.560 44.509 45.100 -0.052 0.000 0.964 121 G HN 0.549 nan 8.290 nan 0.000 0.493 122 D N -0.422 119.959 120.400 -0.033 0.000 2.178 122 D HA -0.015 4.626 4.640 0.002 0.000 0.201 122 D C 1.641 177.943 176.300 0.004 0.000 0.980 122 D CA 1.955 55.958 54.000 0.005 0.000 0.842 122 D CB 0.368 41.165 40.800 -0.006 0.000 0.948 122 D HN 0.573 nan 8.370 nan 0.000 0.472 123 T N -2.773 111.730 114.554 -0.085 0.000 2.930 123 T HA 0.482 4.833 4.350 0.002 0.000 0.290 123 T C -0.650 173.886 174.700 -0.273 0.000 1.052 123 T CA -0.948 61.125 62.100 -0.045 0.000 1.017 123 T CB 1.861 70.767 68.868 0.064 0.000 1.137 123 T HN 0.051 nan 8.240 nan 0.000 0.511 124 H N 0.063 119.222 119.070 0.148 0.000 2.895 124 H HA 0.414 4.971 4.556 0.002 0.000 0.373 124 H C -1.294 174.178 175.328 0.240 0.000 1.174 124 H CA -0.724 55.442 56.048 0.197 0.000 1.144 124 H CB 1.842 31.699 29.762 0.158 0.000 1.793 124 H HN 0.611 nan 8.280 nan 0.000 0.551 125 F N 3.373 123.483 119.950 0.268 0.000 2.459 125 F HA 0.176 4.704 4.527 0.002 0.000 0.346 125 F C -1.970 173.947 175.800 0.195 0.000 1.128 125 F CA -1.813 56.296 58.000 0.181 0.000 1.268 125 F CB 0.644 39.689 39.000 0.075 0.000 1.161 125 F HN 0.276 nan 8.300 nan 0.000 0.583 126 P HA -0.005 nan 4.420 nan 0.000 0.268 126 P C -1.115 176.256 177.300 0.119 0.000 1.204 126 P CA -0.099 62.939 63.100 -0.103 0.000 0.768 126 P CB 0.448 32.024 31.700 -0.207 0.000 0.842 127 D N 2.645 123.102 120.400 0.094 0.000 2.346 127 D HA 0.031 4.672 4.640 0.002 0.000 0.267 127 D C -0.460 175.889 176.300 0.082 0.000 1.320 127 D CA 0.233 54.267 54.000 0.056 0.000 0.951 127 D CB -0.614 40.185 40.800 -0.001 0.000 1.079 127 D HN 0.232 nan 8.370 nan 0.000 0.509 128 Y N 0.581 120.934 120.300 0.088 0.000 2.457 128 Y HA 0.470 5.021 4.550 0.002 0.000 0.333 128 Y C 0.259 176.244 175.900 0.142 0.000 1.119 128 Y CA -1.560 56.608 58.100 0.113 0.000 1.143 128 Y CB 0.543 39.027 38.460 0.039 0.000 1.230 128 Y HN 0.178 nan 8.280 nan 0.000 0.469 129 E N 4.273 124.642 120.200 0.283 0.000 2.217 129 E HA 0.156 4.507 4.350 0.002 0.000 0.279 129 E C -1.865 174.979 176.600 0.407 0.000 1.068 129 E CA -2.122 54.412 56.400 0.223 0.000 0.882 129 E CB 0.887 30.698 29.700 0.184 0.000 1.039 129 E HN 0.532 nan 8.360 nan 0.000 0.418 130 P HA -0.092 nan 4.420 nan 0.000 0.221 130 P C 0.187 177.643 177.300 0.259 0.000 1.150 130 P CA 0.724 63.991 63.100 0.279 0.000 0.800 130 P CB 0.318 32.090 31.700 0.120 0.000 0.787 131 D N -0.290 120.217 120.400 0.179 0.000 2.310 131 D HA -0.096 4.545 4.640 0.002 0.000 0.212 131 D C 1.029 177.405 176.300 0.127 0.000 0.965 131 D CA 0.955 55.030 54.000 0.126 0.000 0.879 131 D CB -0.490 40.356 40.800 0.078 0.000 0.921 131 D HN 0.147 nan 8.370 nan 0.000 0.510 132 D N -1.293 119.220 120.400 0.188 0.000 2.350 132 D HA 0.030 4.671 4.640 0.002 0.000 0.213 132 D C -0.208 175.993 176.300 -0.165 0.000 1.031 132 D CA 0.171 54.179 54.000 0.013 0.000 0.861 132 D CB 0.176 40.970 40.800 -0.011 0.000 0.926 132 D HN 0.222 nan 8.370 nan 0.000 0.520 133 W N 1.174 122.545 121.300 0.117 0.000 2.656 133 W HA 0.362 5.023 4.660 0.001 0.000 0.327 133 W C 0.039 176.609 176.519 0.085 0.000 1.041 133 W CA -0.938 56.467 57.345 0.100 0.000 1.229 133 W CB 1.306 30.848 29.460 0.136 0.000 1.397 133 W HN -0.339 nan 8.180 nan 0.000 0.479 134 E N 1.861 122.223 120.200 0.271 0.000 2.134 134 E HA 0.265 4.616 4.350 0.002 0.000 0.278 134 E C -0.404 176.307 176.600 0.184 0.000 0.959 134 E CA -0.353 56.156 56.400 0.181 0.000 0.783 134 E CB 1.292 31.054 29.700 0.104 0.000 1.095 134 E HN 0.252 nan 8.360 nan 0.000 0.399 135 S N 3.818 119.610 115.700 0.153 0.000 2.429 135 S HA 0.053 4.524 4.470 0.002 0.000 0.292 135 S C 0.800 175.464 174.600 0.107 0.000 1.183 135 S CA -0.404 57.872 58.200 0.128 0.000 1.088 135 S CB 0.147 63.406 63.200 0.098 0.000 1.018 135 S HN 0.506 nan 8.310 nan 0.000 0.511 136 V N 3.738 123.731 119.914 0.131 0.000 3.660 136 V HA 0.555 4.676 4.120 0.002 0.000 0.276 136 V C -0.093 176.134 176.094 0.222 0.000 1.317 136 V CA -0.147 62.236 62.300 0.139 0.000 1.097 136 V CB -0.871 31.024 31.823 0.120 0.000 0.863 136 V HN 0.701 nan 8.190 nan 0.000 0.438 137 F N 0.374 120.366 119.950 0.070 0.000 2.619 137 F HA 0.776 5.304 4.527 0.001 0.000 0.308 137 F C -0.825 175.034 175.800 0.097 0.000 1.097 137 F CA 0.042 58.098 58.000 0.093 0.000 0.953 137 F CB 1.954 41.035 39.000 0.135 0.000 1.287 137 F HN -0.027 nan 8.300 nan 0.000 0.446 138 S N 4.068 119.180 115.700 -0.980 0.000 2.548 138 S HA 0.501 4.972 4.470 0.002 0.000 0.278 138 S C -2.066 172.005 174.600 -0.880 0.000 1.150 138 S CA -0.419 57.384 58.200 -0.661 0.000 0.907 138 S CB 1.425 64.454 63.200 -0.285 0.000 1.108 138 S HN 0.989 nan 8.310 nan 0.000 0.459 139 E N 4.096 123.968 120.200 -0.546 0.000 2.367 139 E HA 0.335 4.686 4.350 0.002 0.000 0.292 139 E C -1.924 174.376 176.600 -0.501 0.000 0.900 139 E CA -0.584 55.548 56.400 -0.446 0.000 0.807 139 E CB 0.772 30.318 29.700 -0.257 0.000 1.337 139 E HN 0.503 nan 8.360 nan 0.000 0.394 140 F N 4.988 124.552 119.950 -0.644 0.000 2.394 140 F HA 0.460 4.988 4.527 0.001 0.000 0.340 140 F C -0.746 174.530 175.800 -0.872 0.000 1.105 140 F CA -0.004 57.609 58.000 -0.644 0.000 1.124 140 F CB 0.694 39.453 39.000 -0.401 0.000 1.145 140 F HN 0.477 nan 8.300 nan 0.000 0.505 141 H N 3.999 122.058 119.070 -1.685 0.000 2.717 141 H HA 0.273 4.830 4.556 0.002 0.000 0.366 141 H C -0.871 173.554 175.328 -1.504 0.000 1.132 141 H CA -0.801 54.423 56.048 -1.372 0.000 1.180 141 H CB 1.860 30.756 29.762 -1.443 0.000 1.678 141 H HN 0.563 nan 8.280 nan 0.000 0.537 142 D N 0.513 120.509 120.400 -0.674 0.000 2.348 142 D HA 0.372 5.013 4.640 0.002 0.000 0.249 142 D C 0.462 176.667 176.300 -0.159 0.000 1.110 142 D CA -0.377 53.404 54.000 -0.365 0.000 0.967 142 D CB 1.634 42.366 40.800 -0.113 0.000 1.139 142 D HN 0.616 nan 8.370 nan 0.000 0.466 143 A N 0.838 123.635 122.820 -0.039 0.000 2.346 143 A HA 0.412 4.733 4.320 0.002 0.000 0.255 143 A C 0.069 177.674 177.584 0.036 0.000 1.113 143 A CA 0.076 52.143 52.037 0.050 0.000 0.798 143 A CB 0.283 19.304 19.000 0.034 0.000 1.073 143 A HN 0.712 nan 8.150 nan 0.000 0.502 144 D N -3.260 117.169 120.400 0.049 0.000 2.970 144 D HA 0.443 5.085 4.640 0.002 0.000 0.344 144 D C 0.396 176.714 176.300 0.030 0.000 1.365 144 D CA 0.112 54.132 54.000 0.033 0.000 0.910 144 D CB 0.432 41.253 40.800 0.036 0.000 1.445 144 D HN 0.598 nan 8.370 nan 0.000 0.532 145 A N -0.861 121.973 122.820 0.024 0.000 2.019 145 A HA -0.142 4.179 4.320 0.002 0.000 0.219 145 A C 1.726 179.324 177.584 0.023 0.000 1.164 145 A CA 1.538 53.587 52.037 0.020 0.000 0.644 145 A CB -0.594 18.415 19.000 0.016 0.000 0.805 145 A HN 0.443 nan 8.150 nan 0.000 0.449 146 Q N -0.099 119.716 119.800 0.026 0.000 2.226 146 Q HA 0.053 4.394 4.340 0.002 0.000 0.199 146 Q C -0.279 175.735 176.000 0.023 0.000 0.945 146 Q CA 0.369 56.185 55.803 0.022 0.000 0.861 146 Q CB -0.127 28.621 28.738 0.017 0.000 0.953 146 Q HN 0.601 nan 8.270 nan 0.000 0.490 147 N N 1.594 120.311 118.700 0.028 0.000 2.426 147 N HA 0.051 4.792 4.740 0.002 0.000 0.257 147 N C 0.794 176.354 175.510 0.084 0.000 1.002 147 N CA 0.128 53.193 53.050 0.024 0.000 0.942 147 N CB 1.715 40.191 38.487 -0.019 0.000 1.112 147 N HN 0.107 nan 8.380 nan 0.000 0.499 148 S N 1.650 117.432 115.700 0.138 0.000 2.399 148 S HA -0.116 4.355 4.470 0.002 0.000 0.231 148 S C 0.332 174.995 174.600 0.105 0.000 1.022 148 S CA 1.056 59.367 58.200 0.185 0.000 0.983 148 S CB -0.167 63.209 63.200 0.295 0.000 0.803 148 S HN 0.651 nan 8.310 nan 0.000 0.480 149 H N 0.493 119.605 119.070 0.071 0.000 2.941 149 H HA 0.671 5.228 4.556 0.002 0.000 0.344 149 H C -0.346 175.049 175.328 0.112 0.000 1.235 149 H CA -0.464 55.628 56.048 0.075 0.000 1.149 149 H CB 1.324 31.125 29.762 0.065 0.000 1.885 149 H HN 0.286 nan 8.280 nan 0.000 0.558 150 S N 0.490 116.310 115.700 0.200 0.000 2.610 150 S HA 0.577 5.048 4.470 0.002 0.000 0.273 150 S C -0.956 173.679 174.600 0.059 0.000 1.274 150 S CA -0.549 57.657 58.200 0.011 0.000 1.023 150 S CB 0.321 63.495 63.200 -0.043 0.000 0.962 150 S HN 0.630 nan 8.310 nan 0.000 0.523 151 Y N -1.946 118.137 120.300 -0.363 0.000 2.625 151 Y HA 0.782 5.333 4.550 0.002 0.000 0.338 151 Y C -0.976 174.644 175.900 -0.468 0.000 1.123 151 Y CA -1.810 56.057 58.100 -0.389 0.000 1.046 151 Y CB 0.654 38.807 38.460 -0.511 0.000 1.299 151 Y HN 0.854 nan 8.280 nan 0.000 0.464 152 C N 2.723 121.815 119.300 -0.347 0.000 2.481 152 C HA 0.752 5.213 4.460 0.002 0.000 0.324 152 C C -1.398 173.376 174.990 -0.359 0.000 1.170 152 C CA -0.786 58.032 59.018 -0.333 0.000 1.361 152 C CB -0.446 27.302 27.740 0.013 0.000 1.977 152 C HN 0.637 nan 8.230 nan 0.000 0.459 153 F N 3.761 123.613 119.950 -0.164 0.000 2.404 153 F HA 0.612 5.140 4.527 0.002 0.000 0.345 153 F C 0.435 176.231 175.800 -0.007 0.000 1.110 153 F CA -0.102 57.730 58.000 -0.280 0.000 1.130 153 F CB 0.925 39.509 39.000 -0.693 0.000 1.129 153 F HN 0.586 nan 8.300 nan 0.000 0.500 154 E N 3.375 123.776 120.200 0.335 0.000 2.356 154 E HA 0.699 5.050 4.350 0.002 0.000 0.275 154 E C -1.741 175.078 176.600 0.365 0.000 0.904 154 E CA -0.659 55.933 56.400 0.320 0.000 0.757 154 E CB 2.137 31.968 29.700 0.219 0.000 1.232 154 E HN 0.569 nan 8.360 nan 0.000 0.442 155 I N 4.223 124.985 120.570 0.322 0.000 2.512 155 I HA 0.355 4.526 4.170 0.002 0.000 0.287 155 I C -0.956 175.223 176.117 0.103 0.000 1.069 155 I CA -0.573 60.801 61.300 0.123 0.000 1.056 155 I CB 1.476 39.496 38.000 0.033 0.000 1.229 155 I HN 0.332 nan 8.210 nan 0.000 0.429 156 L N 5.873 127.128 121.223 0.053 0.000 2.362 156 L HA 0.615 4.956 4.340 0.002 0.000 0.271 156 L C -0.642 176.395 176.870 0.277 0.000 1.002 156 L CA -0.670 54.274 54.840 0.175 0.000 0.818 156 L CB 2.242 44.400 42.059 0.164 0.000 1.298 156 L HN 0.555 nan 8.230 nan 0.000 0.420 157 E N 1.801 122.174 120.200 0.288 0.000 2.222 157 E HA 0.381 4.732 4.350 0.002 0.000 0.267 157 E C -0.936 175.710 176.600 0.076 0.000 0.884 157 E CA -0.987 55.538 56.400 0.208 0.000 0.764 157 E CB 2.739 32.483 29.700 0.073 0.000 1.169 157 E HN 0.360 nan 8.360 nan 0.000 0.413 158 R N 2.684 123.012 120.500 -0.286 0.000 2.538 158 R HA 0.024 4.365 4.340 0.002 0.000 0.282 158 R C -0.192 175.893 176.300 -0.358 0.000 1.009 158 R CA 0.501 56.143 56.100 -0.763 0.000 1.063 158 R CB 0.421 30.177 30.300 -0.907 0.000 0.945 158 R HN 0.472 nan 8.270 nan 0.000 0.414 159 R N 0.000 120.314 120.500 -0.310 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.009 56.100 -0.151 0.000 0.921 159 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535