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 1x89_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EXXXPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.705 174.700 0.009 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.870 68.868 0.004 0.000 0.612 5 S N 1.367 117.070 115.700 0.004 0.000 2.677 5 S HA 0.619 5.089 4.470 0.000 0.000 0.283 5 S C -1.669 172.927 174.600 -0.006 0.000 1.159 5 S CA -0.713 57.492 58.200 0.008 0.000 1.001 5 S CB 1.071 64.279 63.200 0.012 0.000 1.032 5 S HN 0.688 nan 8.310 nan 0.000 0.487 6 D N 3.202 123.601 120.400 -0.001 0.000 2.344 6 D HA 0.515 5.155 4.640 0.000 0.000 0.239 6 D C -0.667 175.623 176.300 -0.016 0.000 1.064 6 D CA -0.168 53.825 54.000 -0.011 0.000 0.829 6 D CB 1.349 42.148 40.800 -0.002 0.000 1.129 6 D HN 0.324 nan 8.370 nan 0.000 0.506 7 L N 1.876 123.074 121.223 -0.042 0.000 2.362 7 L HA 0.507 4.847 4.340 0.000 0.000 0.271 7 L C 0.312 177.155 176.870 -0.045 0.000 1.002 7 L CA -1.089 53.716 54.840 -0.058 0.000 0.818 7 L CB 2.228 44.211 42.059 -0.127 0.000 1.298 7 L HN 0.176 nan 8.230 nan 0.000 0.420 8 I N 3.651 124.189 120.570 -0.053 0.000 2.668 8 I HA 0.035 4.205 4.170 0.000 0.000 0.285 8 I C -1.845 174.329 176.117 0.095 0.000 1.168 8 I CA -1.227 60.069 61.300 -0.006 0.000 1.424 8 I CB 0.449 38.421 38.000 -0.047 0.000 1.377 8 I HN 0.286 nan 8.210 nan 0.000 0.560 9 P HA -0.006 nan 4.420 nan 0.000 0.266 9 P C -0.658 176.612 177.300 -0.051 0.000 1.193 9 P CA -0.169 62.925 63.100 -0.009 0.000 0.770 9 P CB 0.489 32.153 31.700 -0.060 0.000 0.836 10 A N 4.520 127.268 122.820 -0.120 0.000 2.407 10 A HA 0.466 4.786 4.320 0.000 0.000 0.248 10 A C -1.922 175.401 177.584 -0.435 0.000 1.082 10 A CA -0.994 50.801 52.037 -0.403 0.000 0.785 10 A CB -0.832 18.109 19.000 -0.099 0.000 1.020 10 A HN 0.432 nan 8.150 nan 0.000 0.489 11 P HA 0.423 nan 4.420 nan 0.000 0.281 11 P C -2.831 174.321 177.300 -0.247 0.000 1.264 11 P CA -1.728 61.144 63.100 -0.380 0.000 0.824 11 P CB -0.022 31.403 31.700 -0.457 0.000 1.092 12 P HA 0.117 nan 4.420 nan 0.000 0.267 12 P C 1.238 178.434 177.300 -0.173 0.000 1.200 12 P CA 0.025 63.041 63.100 -0.141 0.000 0.772 12 P CB 0.343 31.972 31.700 -0.119 0.000 0.855 13 L N 1.403 122.547 121.223 -0.132 0.000 2.450 13 L HA -0.132 4.208 4.340 0.000 0.000 0.224 13 L C 1.924 178.695 176.870 -0.165 0.000 1.149 13 L CA 1.705 56.448 54.840 -0.161 0.000 0.816 13 L CB -0.835 41.172 42.059 -0.087 0.000 0.932 13 L HN 0.485 nan 8.230 nan 0.000 0.449 14 S N -1.219 114.401 115.700 -0.132 0.000 2.561 14 S HA -0.047 4.423 4.470 0.000 0.000 0.225 14 S C 1.539 176.067 174.600 -0.120 0.000 0.977 14 S CA 0.232 58.367 58.200 -0.109 0.000 0.926 14 S CB -0.013 63.137 63.200 -0.083 0.000 0.769 14 S HN 0.357 nan 8.310 nan 0.000 0.533 15 K N 1.089 121.389 120.400 -0.166 0.000 2.374 15 K HA 0.282 4.602 4.320 0.000 0.000 0.196 15 K C -0.524 175.986 176.600 -0.150 0.000 1.023 15 K CA 0.091 56.284 56.287 -0.157 0.000 1.103 15 K CB 0.887 33.260 32.500 -0.212 0.000 0.848 15 K HN 0.294 nan 8.250 nan 0.000 0.528 16 V N 3.668 123.455 119.914 -0.212 0.000 2.349 16 V HA 0.223 4.343 4.120 0.000 0.000 0.284 16 V C -2.487 173.516 176.094 -0.152 0.000 1.014 16 V CA -2.089 60.083 62.300 -0.214 0.000 0.826 16 V CB 1.265 32.717 31.823 -0.619 0.000 1.009 16 V HN -0.006 nan 8.190 nan 0.000 0.431 17 P HA 0.259 nan 4.420 nan 0.000 0.272 17 P C -0.792 176.424 177.300 -0.140 0.000 1.223 17 P CA -0.343 62.684 63.100 -0.121 0.000 0.784 17 P CB 0.746 32.365 31.700 -0.136 0.000 0.923 18 L N 2.283 123.439 121.223 -0.112 0.000 2.322 18 L HA 0.401 4.741 4.340 0.000 0.000 0.281 18 L C -0.196 176.631 176.870 -0.072 0.000 1.014 18 L CA -0.882 53.889 54.840 -0.115 0.000 0.815 18 L CB 1.455 43.450 42.059 -0.107 0.000 1.247 18 L HN 0.211 nan 8.230 nan 0.000 0.421 19 Q N 3.187 122.951 119.800 -0.060 0.000 2.263 19 Q HA 0.088 4.428 4.340 0.000 0.000 0.289 19 Q C -0.740 175.313 176.000 0.090 0.000 1.061 19 Q CA 0.673 56.493 55.803 0.029 0.000 0.927 19 Q CB 0.448 29.256 28.738 0.116 0.000 1.154 19 Q HN 0.679 nan 8.270 nan 0.000 0.378 20 Q N 3.394 123.241 119.800 0.078 0.000 2.421 20 Q HA 0.057 4.397 4.340 0.000 0.000 0.255 20 Q C 0.055 176.144 176.000 0.149 0.000 1.013 20 Q CA -0.106 55.750 55.803 0.089 0.000 0.895 20 Q CB 0.373 29.148 28.738 0.062 0.000 1.271 20 Q HN 0.846 nan 8.270 nan 0.000 0.460 21 N N 0.849 119.627 118.700 0.130 0.000 2.699 21 N HA -0.232 4.508 4.740 0.000 0.000 0.256 21 N C -1.368 174.263 175.510 0.202 0.000 0.993 21 N CA 0.337 53.466 53.050 0.133 0.000 0.759 21 N CB -1.031 37.511 38.487 0.090 0.000 0.906 21 N HN 0.621 nan 8.380 nan 0.000 0.541 22 F N 0.921 120.942 119.950 0.117 0.000 2.572 22 F HA 0.096 4.623 4.527 0.000 0.000 0.370 22 F C 0.903 176.813 175.800 0.183 0.000 1.103 22 F CA 0.316 58.438 58.000 0.203 0.000 1.286 22 F CB 0.506 39.582 39.000 0.127 0.000 1.105 22 F HN 0.213 nan 8.300 nan 0.000 0.583 23 Q N 5.646 125.051 119.800 -0.660 0.000 2.456 23 Q HA 0.094 4.434 4.340 0.000 0.000 0.252 23 Q C 0.417 176.032 176.000 -0.641 0.000 1.042 23 Q CA -0.614 54.855 55.803 -0.556 0.000 0.766 23 Q CB 1.200 29.589 28.738 -0.581 0.000 1.196 23 Q HN 0.776 nan 8.270 nan 0.000 0.504 24 D N 1.344 121.585 120.400 -0.265 0.000 2.149 24 D HA -0.298 4.342 4.640 0.000 0.000 0.194 24 D C 1.245 177.669 176.300 0.207 0.000 1.001 24 D CA 1.435 55.557 54.000 0.205 0.000 0.849 24 D CB 0.029 41.004 40.800 0.291 0.000 0.939 24 D HN 0.313 nan 8.370 nan 0.000 0.449 25 N N 0.357 119.070 118.700 0.021 0.000 2.021 25 N HA -0.187 4.553 4.740 0.000 0.000 0.198 25 N C 1.656 177.174 175.510 0.013 0.000 1.041 25 N CA 1.674 54.729 53.050 0.008 0.000 0.862 25 N CB -0.232 38.215 38.487 -0.066 0.000 1.048 25 N HN 0.320 nan 8.380 nan 0.000 0.427 26 Q N -1.275 118.452 119.800 -0.121 0.000 2.369 26 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 26 Q C 1.617 177.738 176.000 0.200 0.000 0.963 26 Q CA 0.467 56.197 55.803 -0.121 0.000 0.894 26 Q CB -0.303 28.087 28.738 -0.580 0.000 0.965 26 Q HN 0.486 nan 8.270 nan 0.000 0.475 27 F N 2.505 122.596 119.950 0.234 0.000 2.512 27 F HA -0.020 4.507 4.527 0.000 0.000 0.296 27 F C 1.415 177.435 175.800 0.367 0.000 1.110 27 F CA -0.226 58.060 58.000 0.477 0.000 1.446 27 F CB 0.383 39.715 39.000 0.552 0.000 1.092 27 F HN 0.044 nan 8.300 nan 0.000 0.554 28 Q N 0.808 120.811 119.800 0.338 0.000 2.614 28 Q HA 0.381 4.721 4.340 0.000 0.000 0.244 28 Q C 0.708 176.677 176.000 -0.053 0.000 1.097 28 Q CA 0.406 56.370 55.803 0.269 0.000 0.986 28 Q CB 0.239 29.164 28.738 0.312 0.000 1.308 28 Q HN 0.387 nan 8.270 nan 0.000 0.546 29 G N 0.428 109.228 108.800 0.000 0.000 2.587 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.212 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.212 29 G C -1.243 173.491 174.900 -0.277 0.000 1.327 29 G CA -0.118 44.880 45.100 -0.168 0.000 0.898 29 G HN 0.828 nan 8.290 nan 0.000 0.551 30 K N -0.449 119.706 120.400 -0.408 0.000 2.172 30 K HA 0.546 4.866 4.320 0.000 0.000 0.276 30 K C -1.087 175.122 176.600 -0.652 0.000 1.013 30 K CA -0.629 55.404 56.287 -0.425 0.000 0.913 30 K CB 0.733 33.010 32.500 -0.371 0.000 1.055 30 K HN 0.457 nan 8.250 nan 0.000 0.461 31 W N 3.034 124.028 121.300 -0.510 0.000 2.785 31 W HA 0.311 4.971 4.660 0.000 0.000 0.333 31 W C -0.927 175.279 176.519 -0.521 0.000 1.062 31 W CA -0.822 56.187 57.345 -0.561 0.000 1.233 31 W CB 1.111 29.986 29.460 -0.974 0.000 1.413 31 W HN 0.441 nan 8.180 nan 0.000 0.489 32 Y N 1.463 121.860 120.300 0.162 0.000 2.334 32 Y HA 0.423 4.973 4.550 0.000 0.000 0.328 32 Y C 0.376 176.341 175.900 0.109 0.000 1.130 32 Y CA -0.999 57.147 58.100 0.076 0.000 1.163 32 Y CB 1.095 39.591 38.460 0.061 0.000 1.207 32 Y HN -0.010 nan 8.280 nan 0.000 0.471 33 V N 4.851 124.808 119.914 0.072 0.000 2.299 33 V HA 0.045 4.165 4.120 0.000 0.000 0.255 33 V C 0.448 176.527 176.094 -0.026 0.000 1.100 33 V CA -0.121 62.133 62.300 -0.076 0.000 0.938 33 V CB -0.018 31.436 31.823 -0.616 0.000 1.139 33 V HN 0.810 nan 8.190 nan 0.000 0.490 34 V N 3.129 123.062 119.914 0.032 0.000 3.235 34 V HA 0.314 4.434 4.120 0.000 0.000 0.259 34 V C 1.201 177.284 176.094 -0.019 0.000 1.133 34 V CA 1.152 63.486 62.300 0.057 0.000 1.128 34 V CB -0.006 31.878 31.823 0.102 0.000 0.757 34 V HN 0.809 nan 8.190 nan 0.000 0.469 35 G N -0.185 108.446 108.800 -0.282 0.000 2.731 35 G HA2 0.639 4.599 3.960 0.000 0.000 0.298 35 G HA3 0.639 4.599 3.960 0.000 0.000 0.298 35 G C -1.751 172.843 174.900 -0.510 0.000 1.424 35 G CA -0.305 44.387 45.100 -0.679 0.000 1.029 35 G HN 0.013 nan 8.290 nan 0.000 0.518 36 L N 1.388 122.462 121.223 -0.247 0.000 2.439 36 L HA 0.779 5.119 4.340 0.000 0.000 0.270 36 L C -0.452 176.499 176.870 0.134 0.000 0.972 36 L CA -0.837 54.009 54.840 0.011 0.000 0.836 36 L CB 1.922 43.979 42.059 -0.003 0.000 1.255 36 L HN 0.819 nan 8.230 nan 0.000 0.404 37 A N 2.909 125.852 122.820 0.205 0.000 2.486 37 A HA 0.979 5.299 4.320 0.000 0.000 0.300 37 A C -0.636 176.913 177.584 -0.058 0.000 1.048 37 A CA -0.037 52.031 52.037 0.052 0.000 0.696 37 A CB 2.096 21.067 19.000 -0.047 0.000 1.278 37 A HN 0.825 nan 8.150 nan 0.000 0.405 38 G N 0.524 109.220 108.800 -0.173 0.000 2.489 38 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 38 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 38 G C -0.013 174.576 174.900 -0.518 0.000 1.487 38 G CA 0.021 44.833 45.100 -0.479 0.000 0.795 38 G HN 1.127 nan 8.290 nan 0.000 0.513 39 N N -0.655 117.483 118.700 -0.935 0.000 2.573 39 N HA 0.090 4.830 4.740 0.000 0.000 0.187 39 N C 1.342 176.777 175.510 -0.125 0.000 1.107 39 N CA 1.504 54.236 53.050 -0.531 0.000 0.918 39 N CB 0.209 38.478 38.487 -0.365 0.000 0.966 39 N HN 0.851 nan 8.380 nan 0.000 0.448 40 A N -0.329 122.464 122.820 -0.045 0.000 2.508 40 A HA 0.364 4.684 4.320 0.000 0.000 0.250 40 A C 0.386 177.982 177.584 0.019 0.000 1.208 40 A CA -0.449 51.627 52.037 0.065 0.000 0.960 40 A CB 0.463 nan 19.000 nan 0.000 1.099 40 A HN 0.124 nan 8.150 nan 0.000 0.542 41 I N 0.500 121.087 120.570 0.028 0.000 2.577 41 I HA 0.442 4.612 4.170 0.000 0.000 0.300 41 I C -0.425 175.668 176.117 -0.040 0.000 0.990 41 I CA -0.402 60.887 61.300 -0.018 0.000 1.283 41 I CB 1.274 39.255 38.000 -0.032 0.000 1.411 41 I HN 0.081 nan 8.210 nan 0.000 0.515 42 L N 4.214 125.365 121.223 -0.119 0.000 2.516 42 L HA 0.387 4.727 4.340 0.000 0.000 0.267 42 L C 0.356 177.145 176.870 -0.136 0.000 0.957 42 L CA -0.658 54.051 54.840 -0.218 0.000 0.860 42 L CB 1.749 43.689 42.059 -0.199 0.000 1.265 42 L HN 0.803 nan 8.230 nan 0.000 0.403 43 R N 2.140 122.559 120.500 -0.135 0.000 2.538 43 R HA 0.630 4.970 4.340 0.000 0.000 0.282 43 R C -0.045 176.225 176.300 -0.050 0.000 1.009 43 R CA 0.925 56.988 56.100 -0.061 0.000 1.063 43 R CB -0.229 30.050 30.300 -0.035 0.000 0.945 43 R HN 0.815 nan 8.270 nan 0.000 0.414 49 Q N 1.917 121.745 119.800 0.046 0.000 2.239 49 Q HA 0.154 4.495 4.340 0.000 0.000 0.286 49 Q C 0.096 176.154 176.000 0.097 0.000 1.102 49 Q CA 0.620 56.461 55.803 0.062 0.000 0.936 49 Q CB -0.152 nan 28.738 nan 0.000 1.127 49 Q HN 0.392 nan 8.270 nan 0.000 0.380 50 K N 1.818 122.283 120.400 0.108 0.000 2.202 50 K HA 0.422 4.742 4.320 0.000 0.000 0.264 50 K C 0.440 177.162 176.600 0.203 0.000 1.010 50 K CA -0.316 56.058 56.287 0.145 0.000 0.940 50 K CB 0.914 33.509 32.500 0.159 0.000 0.983 50 K HN 0.859 nan 8.250 nan 0.000 0.475 51 M N 3.268 122.982 119.600 0.191 0.000 2.240 51 M HA 0.147 4.627 4.480 0.000 0.000 0.333 51 M C -0.998 175.491 176.300 0.314 0.000 1.110 51 M CA 0.139 55.564 55.300 0.209 0.000 1.173 51 M CB 0.349 33.032 32.600 0.138 0.000 1.458 51 M HN 0.593 nan 8.290 nan 0.000 0.458 52 Y N 1.506 121.897 120.300 0.150 0.000 2.644 52 Y HA 0.890 5.440 4.550 0.000 0.000 0.338 52 Y C -1.639 174.355 175.900 0.156 0.000 1.119 52 Y CA -1.256 56.924 58.100 0.133 0.000 1.060 52 Y CB 0.840 39.348 38.460 0.079 0.000 1.294 52 Y HN 0.741 nan 8.280 nan 0.000 0.472 53 A N 0.457 123.401 122.820 0.208 0.000 2.430 53 A HA 0.878 5.199 4.320 0.000 0.000 0.300 53 A C -1.251 176.374 177.584 0.068 0.000 1.124 53 A CA -0.878 51.150 52.037 -0.015 0.000 0.766 53 A CB 1.620 20.503 19.000 -0.195 0.000 1.328 53 A HN 0.786 nan 8.150 nan 0.000 0.424 54 T N 1.465 116.001 114.554 -0.030 0.000 2.881 54 T HA 0.503 4.853 4.350 0.000 0.000 0.291 54 T C -0.726 173.959 174.700 -0.026 0.000 0.990 54 T CA 0.025 62.127 62.100 0.003 0.000 0.976 54 T CB 0.483 69.408 68.868 0.095 0.000 0.970 54 T HN 0.443 nan 8.240 nan 0.000 0.438 55 I N 3.444 123.969 120.570 -0.074 0.000 2.321 55 I HA 0.363 4.533 4.170 0.000 0.000 0.291 55 I C -0.858 175.207 176.117 -0.086 0.000 0.998 55 I CA -0.844 60.434 61.300 -0.037 0.000 1.227 55 I CB 0.928 38.907 38.000 -0.036 0.000 1.368 55 I HN 0.618 nan 8.210 nan 0.000 0.466 56 Y N 4.835 125.099 120.300 -0.061 0.000 2.417 56 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 56 Y C 0.189 176.182 175.900 0.156 0.000 0.961 56 Y CA -0.787 57.300 58.100 -0.022 0.000 1.215 56 Y CB 0.971 39.337 38.460 -0.156 0.000 1.120 56 Y HN 0.434 nan 8.280 nan 0.000 0.499 57 E N 4.741 125.124 120.200 0.305 0.000 2.046 57 E HA 0.170 4.520 4.350 0.000 0.000 0.279 57 E C -0.450 176.343 176.600 0.322 0.000 0.989 57 E CA -0.439 56.114 56.400 0.254 0.000 0.798 57 E CB 1.463 31.233 29.700 0.117 0.000 1.086 57 E HN 0.693 nan 8.360 nan 0.000 0.399 58 L N 3.348 124.741 121.223 0.282 0.000 2.562 58 L HA 0.001 4.341 4.340 0.000 0.000 0.271 58 L C 0.666 177.559 176.870 0.038 0.000 1.167 58 L CA 0.518 55.393 54.840 0.057 0.000 0.917 58 L CB 0.295 42.371 42.059 0.029 0.000 1.187 58 L HN 0.175 nan 8.230 nan 0.000 0.482 59 K N 2.487 122.895 120.400 0.014 0.000 2.118 59 K HA 0.190 4.510 4.320 0.000 0.000 0.264 59 K C 1.234 177.843 176.600 0.015 0.000 1.000 59 K CA 0.319 56.624 56.287 0.030 0.000 0.929 59 K CB 1.178 33.707 32.500 0.048 0.000 1.021 59 K HN 0.641 nan 8.250 nan 0.000 0.463 60 E N 1.327 121.539 120.200 0.020 0.000 2.233 60 E HA -0.244 4.106 4.350 0.000 0.000 0.199 60 E C 1.480 178.091 176.600 0.018 0.000 1.004 60 E CA 2.296 58.706 56.400 0.016 0.000 0.819 60 E CB -1.269 nan 29.700 nan 0.000 0.738 60 E HN 0.834 nan 8.360 nan 0.000 0.478 61 D N -1.484 118.931 120.400 0.026 0.000 2.349 61 D HA 0.357 4.997 4.640 0.000 0.000 0.224 61 D C 1.658 177.981 176.300 0.038 0.000 1.029 61 D CA 1.940 55.961 54.000 0.034 0.000 0.879 61 D CB -1.054 39.773 40.800 0.044 0.000 0.906 61 D HN 1.191 nan 8.370 nan 0.000 0.528 62 K N -1.224 119.187 120.400 0.019 0.000 3.548 62 K HA -0.127 4.193 4.320 0.000 0.000 0.296 62 K C 1.103 177.713 176.600 0.018 0.000 1.324 62 K CA 1.228 57.522 56.287 0.011 0.000 0.976 62 K CB -2.722 29.805 32.500 0.044 0.000 1.294 62 K HN 0.748 nan 8.250 nan 0.000 0.464 63 S N -1.738 113.995 115.700 0.056 0.000 2.671 63 S HA 0.823 5.293 4.470 0.000 0.000 0.272 63 S C -0.108 174.535 174.600 0.072 0.000 1.174 63 S CA -0.309 57.979 58.200 0.146 0.000 1.004 63 S CB 0.387 63.700 63.200 0.188 0.000 1.077 63 S HN 0.499 nan 8.310 nan 0.000 0.553 64 Y N 0.867 121.314 120.300 0.245 0.000 2.361 64 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 64 Y C 0.032 175.955 175.900 0.038 0.000 0.965 64 Y CA -0.781 57.420 58.100 0.169 0.000 1.091 64 Y CB 1.284 39.870 38.460 0.210 0.000 1.182 64 Y HN 0.535 nan 8.280 nan 0.000 0.450 65 N N 1.974 120.781 118.700 0.178 0.000 2.444 65 N HA 0.445 5.185 4.740 0.000 0.000 0.271 65 N C -1.572 173.877 175.510 -0.101 0.000 1.069 65 N CA -0.180 52.891 53.050 0.034 0.000 0.965 65 N CB 0.957 39.467 38.487 0.038 0.000 1.092 65 N HN 0.311 nan 8.380 nan 0.000 0.476 66 V N 2.378 122.117 119.914 -0.292 0.000 2.378 66 V HA 0.422 4.542 4.120 0.000 0.000 0.288 66 V C 0.143 176.046 176.094 -0.319 0.000 1.016 66 V CA -0.753 61.211 62.300 -0.560 0.000 0.840 66 V CB 1.076 32.214 31.823 -1.143 0.000 0.994 66 V HN 0.749 nan 8.190 nan 0.000 0.431 67 T N 2.918 117.346 114.554 -0.211 0.000 2.824 67 T HA 0.574 4.924 4.350 0.000 0.000 0.282 67 T C -0.339 174.368 174.700 0.013 0.000 0.993 67 T CA -0.329 61.747 62.100 -0.040 0.000 0.967 67 T CB 1.560 70.455 68.868 0.044 0.000 0.960 67 T HN 0.522 nan 8.240 nan 0.000 0.441 68 S N 2.845 118.611 115.700 0.111 0.000 2.475 68 S HA 0.690 5.160 4.470 0.000 0.000 0.298 68 S C -0.618 174.102 174.600 0.200 0.000 1.119 68 S CA -0.659 57.648 58.200 0.178 0.000 1.085 68 S CB 1.290 64.599 63.200 0.181 0.000 1.028 68 S HN 0.727 nan 8.310 nan 0.000 0.489 69 V N 4.973 124.978 119.914 0.150 0.000 2.444 69 V HA 0.574 4.694 4.120 0.000 0.000 0.294 69 V C -0.556 175.600 176.094 0.104 0.000 1.022 69 V CA -0.698 61.585 62.300 -0.028 0.000 0.850 69 V CB 0.955 32.697 31.823 -0.135 0.000 0.992 69 V HN 0.726 nan 8.190 nan 0.000 0.426 70 L N 3.300 124.569 121.223 0.076 0.000 2.333 70 L HA 0.644 4.984 4.340 0.000 0.000 0.263 70 L C -0.912 176.065 176.870 0.177 0.000 1.014 70 L CA -0.629 54.302 54.840 0.151 0.000 0.820 70 L CB 2.530 44.637 42.059 0.080 0.000 1.352 70 L HN 0.578 nan 8.230 nan 0.000 0.421 71 F N 1.470 121.436 119.950 0.027 0.000 2.371 71 F HA 0.717 5.244 4.527 0.000 0.000 0.363 71 F C 0.150 175.962 175.800 0.019 0.000 1.122 71 F CA -0.432 57.575 58.000 0.012 0.000 1.129 71 F CB 0.603 39.620 39.000 0.028 0.000 1.173 71 F HN 0.691 nan 8.300 nan 0.000 0.489 72 R N 3.516 123.893 120.500 -0.205 0.000 2.621 72 R HA 0.607 4.947 4.340 0.000 0.000 0.284 72 R C 0.271 176.381 176.300 -0.317 0.000 0.998 72 R CA -0.376 55.573 56.100 -0.252 0.000 0.895 72 R CB 0.589 30.856 30.300 -0.055 0.000 1.195 72 R HN 1.138 nan 8.270 nan 0.000 0.450 73 K N 1.468 121.677 120.400 -0.318 0.000 3.311 73 K HA -0.191 4.129 4.320 0.000 0.000 0.270 73 K C 0.958 177.415 176.600 -0.239 0.000 0.927 73 K CA 2.121 58.270 56.287 -0.230 0.000 0.706 73 K CB -2.184 30.244 32.500 -0.122 0.000 1.418 73 K HN 2.389 nan 8.250 nan 0.000 0.459 74 K N -2.003 118.136 120.400 -0.435 0.000 3.193 74 K HA -0.183 4.137 4.320 0.000 0.000 0.294 74 K C -0.110 176.534 176.600 0.073 0.000 1.185 74 K CA 2.466 58.631 56.287 -0.204 0.000 0.866 74 K CB -1.496 30.987 32.500 -0.028 0.000 1.227 74 K HN 0.968 nan 8.250 nan 0.000 0.467 75 K N -1.004 119.397 120.400 0.003 0.000 2.395 75 K HA 0.523 4.843 4.320 0.000 0.000 0.245 75 K C -0.701 176.029 176.600 0.217 0.000 1.017 75 K CA -0.559 55.813 56.287 0.140 0.000 0.852 75 K CB 1.815 34.343 32.500 0.047 0.000 1.311 75 K HN 0.051 nan 8.250 nan 0.000 0.452 76 c N 1.949 120.646 118.600 0.161 0.000 2.285 76 c HA 0.352 4.922 4.570 0.000 0.000 0.335 76 c C -0.726 173.290 174.090 -0.123 0.000 1.267 76 c CA -0.843 55.505 56.329 0.030 0.000 1.762 76 c CB -0.362 42.144 42.510 -0.006 0.000 2.365 76 c HN 0.562 nan 8.230 nan 0.000 0.527 77 D N 2.063 122.343 120.400 -0.201 0.000 2.217 77 D HA 0.412 5.052 4.640 0.000 0.000 0.243 77 D C -0.814 175.282 176.300 -0.340 0.000 1.054 77 D CA -0.009 53.850 54.000 -0.236 0.000 0.838 77 D CB 0.869 41.540 40.800 -0.214 0.000 1.162 77 D HN 0.484 nan 8.370 nan 0.000 0.472 78 Y N 0.472 120.681 120.300 -0.152 0.000 2.352 78 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 78 Y C -0.007 175.799 175.900 -0.156 0.000 0.992 78 Y CA -0.919 57.152 58.100 -0.048 0.000 1.100 78 Y CB 1.943 40.375 38.460 -0.047 0.000 1.192 78 Y HN 0.232 nan 8.280 nan 0.000 0.458 79 W N 6.463 127.799 121.300 0.061 0.000 2.538 79 W HA 0.555 5.215 4.660 0.000 0.000 0.322 79 W C -0.859 175.657 176.519 -0.005 0.000 1.028 79 W CA -1.077 56.270 57.345 0.004 0.000 1.228 79 W CB 1.817 31.242 29.460 -0.059 0.000 1.356 79 W HN 0.465 nan 8.180 nan 0.000 0.452 80 I N 2.292 122.959 120.570 0.162 0.000 2.530 80 I HA 0.722 4.892 4.170 0.000 0.000 0.297 80 I C -0.360 175.799 176.117 0.069 0.000 1.011 80 I CA -0.858 60.487 61.300 0.075 0.000 1.107 80 I CB 2.000 40.024 38.000 0.040 0.000 1.285 80 I HN 0.206 nan 8.210 nan 0.000 0.436 81 R N 3.000 123.495 120.500 -0.009 0.000 2.810 81 R HA 0.635 4.975 4.340 0.000 0.000 0.266 81 R C -1.241 175.047 176.300 -0.020 0.000 1.061 81 R CA -0.933 55.180 56.100 0.021 0.000 0.943 81 R CB 2.041 32.340 30.300 -0.002 0.000 1.237 81 R HN 0.757 nan 8.270 nan 0.000 0.459 82 T N 1.169 115.784 114.554 0.101 0.000 2.848 82 T HA 0.567 4.917 4.350 0.000 0.000 0.285 82 T C -0.629 174.316 174.700 0.408 0.000 0.995 82 T CA -0.427 61.766 62.100 0.154 0.000 0.970 82 T CB 0.925 69.890 68.868 0.160 0.000 0.976 82 T HN 0.249 nan 8.240 nan 0.000 0.441 83 F N 2.606 122.675 119.950 0.199 0.000 2.426 83 F HA 0.544 5.071 4.527 0.000 0.000 0.348 83 F C 0.498 176.537 175.800 0.398 0.000 1.124 83 F CA -1.235 56.935 58.000 0.284 0.000 1.008 83 F CB 1.650 40.789 39.000 0.232 0.000 1.139 83 F HN 0.305 nan 8.300 nan 0.000 0.452 84 V N 3.541 123.778 119.914 0.538 0.000 2.483 84 V HA 0.549 4.669 4.120 0.000 0.000 0.295 84 V C -2.677 173.666 176.094 0.416 0.000 1.035 84 V CA -2.817 59.740 62.300 0.428 0.000 0.896 84 V CB 1.437 33.416 31.823 0.260 0.000 0.986 84 V HN 0.423 nan 8.190 nan 0.000 0.447 85 P HA 0.164 nan 4.420 nan 0.000 0.261 85 P C 0.457 177.745 177.300 -0.019 0.000 1.165 85 P CA 1.066 64.208 63.100 0.070 0.000 0.759 85 P CB 0.266 32.018 31.700 0.087 0.000 0.772 86 G N 1.430 110.126 108.800 -0.175 0.000 2.543 86 G HA2 0.272 4.232 3.960 0.000 0.000 0.267 86 G HA3 0.272 4.232 3.960 0.000 0.000 0.267 86 G C 1.210 176.051 174.900 -0.098 0.000 1.406 86 G CA 0.069 45.105 45.100 -0.108 0.000 1.048 86 G HN 0.436 nan 8.290 nan 0.000 0.548 87 S N -1.353 114.303 115.700 -0.074 0.000 2.368 87 S HA -0.037 4.433 4.470 0.000 0.000 0.225 87 S C 0.913 175.474 174.600 -0.066 0.000 1.030 87 S CA 0.992 59.160 58.200 -0.053 0.000 0.999 87 S CB -0.147 63.030 63.200 -0.038 0.000 0.844 87 S HN 0.411 nan 8.310 nan 0.000 0.459 88 Q N 1.781 121.520 119.800 -0.102 0.000 2.266 88 Q HA 0.559 4.899 4.340 0.000 0.000 0.261 88 Q C -2.955 172.955 176.000 -0.151 0.000 0.985 88 Q CA -2.642 53.103 55.803 -0.097 0.000 0.873 88 Q CB 1.129 29.812 28.738 -0.091 0.000 1.306 88 Q HN 0.155 nan 8.270 nan 0.000 0.447 89 P HA 0.125 nan 4.420 nan 0.000 0.267 89 P C 0.504 177.714 177.300 -0.149 0.000 1.205 89 P CA 0.851 63.948 63.100 -0.005 0.000 0.765 89 P CB 0.505 32.296 31.700 0.153 0.000 0.828 90 G N 1.770 110.249 108.800 -0.536 0.000 2.213 90 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 90 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 90 G C -0.050 174.322 174.900 -0.881 0.000 0.992 90 G CA -0.377 44.056 45.100 -1.112 0.000 0.632 90 G HN 0.540 nan 8.290 nan 0.000 0.511 91 E N -0.599 119.087 120.200 -0.855 0.000 2.212 91 E HA 0.739 5.089 4.350 0.000 0.000 0.270 91 E C -0.953 175.050 176.600 -0.994 0.000 0.956 91 E CA -0.662 55.363 56.400 -0.626 0.000 0.825 91 E CB 1.342 30.845 29.700 -0.330 0.000 1.167 91 E HN 0.171 nan 8.360 nan 0.000 0.400 92 F N -0.278 119.625 119.950 -0.079 0.000 2.626 92 F HA 0.380 4.907 4.527 0.000 0.000 0.311 92 F C 0.210 176.006 175.800 -0.007 0.000 1.088 92 F CA -0.799 57.202 58.000 0.002 0.000 0.949 92 F CB 2.099 41.127 39.000 0.046 0.000 1.322 92 F HN 0.333 nan 8.300 nan 0.000 0.461 93 T N -0.788 113.915 114.554 0.248 0.000 2.930 93 T HA 0.675 5.025 4.350 0.000 0.000 0.290 93 T C -1.321 173.495 174.700 0.192 0.000 1.052 93 T CA -0.863 61.357 62.100 0.199 0.000 1.017 93 T CB 1.775 70.735 68.868 0.155 0.000 1.137 93 T HN 0.548 nan 8.240 nan 0.000 0.511 94 L N 2.610 123.901 121.223 0.114 0.000 2.315 94 L HA 0.568 4.908 4.340 0.000 0.000 0.283 94 L C 0.935 177.889 176.870 0.139 0.000 1.089 94 L CA 0.203 55.047 54.840 0.008 0.000 0.833 94 L CB -0.210 41.599 42.059 -0.416 0.000 1.170 94 L HN 1.028 nan 8.230 nan 0.000 0.442 95 G N 3.438 112.371 108.800 0.222 0.000 2.391 95 G HA2 -0.044 3.916 3.960 0.000 0.000 0.234 95 G HA3 -0.044 3.916 3.960 0.000 0.000 0.234 95 G C 0.507 175.513 174.900 0.176 0.000 1.284 95 G CA -0.060 45.156 45.100 0.193 0.000 0.873 95 G HN 0.952 nan 8.290 nan 0.000 0.549 96 N N -0.443 118.326 118.700 0.115 0.000 2.707 96 N HA -0.214 4.526 4.740 0.000 0.000 0.253 96 N C 1.405 176.948 175.510 0.055 0.000 0.998 96 N CA 0.758 53.840 53.050 0.054 0.000 0.751 96 N CB -0.713 37.774 38.487 -0.001 0.000 0.920 96 N HN 0.601 nan 8.380 nan 0.000 0.539 97 I N -0.271 120.382 120.570 0.139 0.000 2.315 97 I HA -0.316 3.854 4.170 0.000 0.000 0.251 97 I C 1.794 177.991 176.117 0.133 0.000 1.125 97 I CA 1.321 62.754 61.300 0.222 0.000 1.392 97 I CB 0.062 38.157 38.000 0.159 0.000 1.065 97 I HN 0.203 nan 8.210 nan 0.000 0.424 98 K N 0.660 121.081 120.400 0.036 0.000 2.360 98 K HA -0.085 4.235 4.320 0.000 0.000 0.201 98 K C 1.928 178.478 176.600 -0.083 0.000 1.046 98 K CA 1.345 57.631 56.287 -0.000 0.000 0.945 98 K CB -0.318 32.184 32.500 0.002 0.000 0.750 98 K HN 0.527 nan 8.250 nan 0.000 0.464 99 S N -0.809 114.747 115.700 -0.240 0.000 2.631 99 S HA 0.037 4.507 4.470 0.000 0.000 0.217 99 S C 0.209 174.481 174.600 -0.547 0.000 0.958 99 S CA -0.503 57.472 58.200 -0.374 0.000 0.920 99 S CB -0.278 62.652 63.200 -0.450 0.000 0.776 99 S HN 0.122 nan 8.310 nan 0.000 0.517 100 Y N 2.532 122.848 120.300 0.026 0.000 2.369 100 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 100 Y C -2.545 173.377 175.900 0.036 0.000 0.961 100 Y CA -2.721 55.397 58.100 0.030 0.000 1.186 100 Y CB 1.031 39.506 38.460 0.026 0.000 1.139 100 Y HN 0.165 nan 8.280 nan 0.000 0.494 101 P HA 0.097 nan 4.420 nan 0.000 0.267 101 P C 0.867 178.239 177.300 0.121 0.000 1.209 101 P CA 0.863 64.026 63.100 0.104 0.000 0.763 101 P CB 0.780 32.530 31.700 0.084 0.000 0.816 102 G N 2.005 110.865 108.800 0.101 0.000 2.205 102 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 102 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 102 G C -0.202 174.771 174.900 0.122 0.000 0.980 102 G CA -0.152 45.009 45.100 0.101 0.000 0.632 102 G HN 0.579 nan 8.290 nan 0.000 0.533 103 L N 2.593 123.906 121.223 0.149 0.000 2.268 103 L HA 0.660 5.000 4.340 0.000 0.000 0.289 103 L C 1.738 178.700 176.870 0.152 0.000 1.064 103 L CA 0.999 55.940 54.840 0.168 0.000 0.824 103 L CB 1.118 43.301 42.059 0.207 0.000 1.202 103 L HN 0.367 nan 8.230 nan 0.000 0.433 104 T N -0.823 113.812 114.554 0.134 0.000 3.040 104 T HA 0.231 4.581 4.350 0.000 0.000 0.252 104 T C 0.578 175.351 174.700 0.122 0.000 1.064 104 T CA 0.530 62.698 62.100 0.112 0.000 1.110 104 T CB -0.020 68.898 68.868 0.084 0.000 0.921 104 T HN 0.590 nan 8.240 nan 0.000 0.480 105 S N -0.548 115.240 115.700 0.146 0.000 2.556 105 S HA 0.708 5.178 4.470 0.000 0.000 0.271 105 S C -1.822 172.917 174.600 0.231 0.000 1.135 105 S CA -0.929 57.364 58.200 0.154 0.000 0.858 105 S CB 2.144 65.402 63.200 0.097 0.000 1.114 105 S HN 0.378 nan 8.310 nan 0.000 0.468 106 Y N 0.626 120.958 120.300 0.053 0.000 2.480 106 Y HA 0.699 5.249 4.550 0.000 0.000 0.329 106 Y C -2.149 173.764 175.900 0.022 0.000 1.127 106 Y CA -0.833 57.290 58.100 0.039 0.000 1.037 106 Y CB 1.600 40.086 38.460 0.044 0.000 1.320 106 Y HN 1.029 nan 8.280 nan 0.000 0.446 107 L N 5.723 126.878 121.223 -0.113 0.000 2.472 107 L HA 0.877 5.217 4.340 0.000 0.000 0.260 107 L C -2.002 174.784 176.870 -0.141 0.000 0.963 107 L CA -0.662 54.163 54.840 -0.024 0.000 0.829 107 L CB 2.269 44.323 42.059 -0.009 0.000 1.348 107 L HN 0.408 nan 8.230 nan 0.000 0.408 108 V N 4.565 124.442 119.914 -0.061 0.000 2.604 108 V HA 0.684 4.804 4.120 0.000 0.000 0.305 108 V C -0.621 175.409 176.094 -0.105 0.000 1.043 108 V CA -0.621 61.570 62.300 -0.182 0.000 0.888 108 V CB 1.953 33.667 31.823 -0.181 0.000 0.995 108 V HN 0.787 nan 8.190 nan 0.000 0.429 109 R N 3.410 123.808 120.500 -0.169 0.000 2.500 109 R HA 0.533 4.873 4.340 0.000 0.000 0.299 109 R C -1.584 174.593 176.300 -0.205 0.000 1.038 109 R CA -0.483 55.538 56.100 -0.131 0.000 0.903 109 R CB 1.886 32.167 30.300 -0.031 0.000 1.177 109 R HN 0.540 nan 8.270 nan 0.000 0.455 110 V N 5.882 125.613 119.914 -0.305 0.000 2.434 110 V HA -0.037 4.083 4.120 0.000 0.000 0.281 110 V C 1.328 177.275 176.094 -0.245 0.000 1.005 110 V CA 0.290 62.375 62.300 -0.358 0.000 1.089 110 V CB 1.103 32.551 31.823 -0.625 0.000 0.978 110 V HN 0.693 nan 8.190 nan 0.000 0.474 111 V N 3.893 123.687 119.914 -0.201 0.000 2.446 111 V HA 0.053 4.173 4.120 0.000 0.000 0.244 111 V C 0.959 176.932 176.094 -0.203 0.000 1.039 111 V CA 1.566 63.736 62.300 -0.218 0.000 1.045 111 V CB 0.531 32.174 31.823 -0.300 0.000 0.681 111 V HN 0.820 nan 8.190 nan 0.000 0.459 112 S N -1.725 113.877 115.700 -0.164 0.000 2.542 112 S HA 0.578 5.048 4.470 0.000 0.000 0.276 112 S C -0.899 173.654 174.600 -0.077 0.000 1.148 112 S CA -0.040 58.096 58.200 -0.106 0.000 0.886 112 S CB 2.008 65.134 63.200 -0.122 0.000 1.109 112 S HN 0.346 nan 8.310 nan 0.000 0.458 113 T N 2.089 116.564 114.554 -0.132 0.000 2.977 113 T HA 0.404 4.754 4.350 0.000 0.000 0.345 113 T C -1.084 173.345 174.700 -0.451 0.000 1.562 113 T CA -0.484 61.436 62.100 -0.299 0.000 1.090 113 T CB 0.836 69.527 68.868 -0.295 0.000 1.383 113 T HN 0.735 nan 8.240 nan 0.000 0.484 114 N N 2.227 120.631 118.700 -0.493 0.000 2.235 114 N HA 0.136 4.876 4.740 0.000 0.000 0.231 114 N C 0.644 176.156 175.510 0.003 0.000 1.177 114 N CA -0.148 52.781 53.050 -0.202 0.000 0.874 114 N CB -0.599 37.828 38.487 -0.100 0.000 1.097 114 N HN 0.782 nan 8.380 nan 0.000 0.518 115 Y N -0.104 120.268 120.300 0.121 0.000 3.301 115 Y HA -0.426 4.124 4.550 0.000 0.000 0.459 115 Y C 1.173 177.097 175.900 0.041 0.000 1.135 115 Y CA 2.011 60.231 58.100 0.199 0.000 2.611 115 Y CB -1.993 36.528 38.460 0.101 0.000 0.841 115 Y HN 0.576 nan 8.280 nan 0.000 0.522 116 N N -0.831 117.946 118.700 0.127 0.000 2.205 116 N HA 0.165 4.905 4.740 0.000 0.000 0.201 116 N C 0.927 176.443 175.510 0.010 0.000 1.128 116 N CA 0.877 53.931 53.050 0.007 0.000 0.867 116 N CB 0.276 38.779 38.487 0.028 0.000 0.996 116 N HN 0.645 nan 8.380 nan 0.000 0.503 117 Q N -0.838 119.013 119.800 0.084 0.000 2.570 117 Q HA 0.161 4.501 4.340 0.000 0.000 0.222 117 Q C -0.301 175.922 176.000 0.373 0.000 0.769 117 Q CA 0.109 56.025 55.803 0.189 0.000 0.934 117 Q CB 0.643 29.541 28.738 0.267 0.000 1.309 117 Q HN 0.569 nan 8.270 nan 0.000 0.565 118 H N -1.345 117.937 119.070 0.352 0.000 3.017 118 H HA 0.846 5.403 4.556 0.000 0.000 0.346 118 H C -1.745 173.650 175.328 0.112 0.000 1.286 118 H CA -0.913 55.318 56.048 0.305 0.000 1.120 118 H CB 1.759 31.610 29.762 0.149 0.000 1.860 118 H HN 0.133 nan 8.280 nan 0.000 0.542 119 A N 1.615 124.414 122.820 -0.035 0.000 2.594 119 A HA 0.554 4.874 4.320 0.000 0.000 0.295 119 A C -1.383 176.146 177.584 -0.092 0.000 1.071 119 A CA -0.832 51.114 52.037 -0.151 0.000 0.685 119 A CB 2.274 21.029 19.000 -0.408 0.000 1.285 119 A HN 0.709 nan 8.150 nan 0.000 0.405 120 M N 2.250 121.807 119.600 -0.071 0.000 2.181 120 M HA 0.598 5.078 4.480 0.000 0.000 0.323 120 M C -1.774 174.452 176.300 -0.125 0.000 1.004 120 M CA -0.444 54.812 55.300 -0.073 0.000 0.941 120 M CB 1.483 34.059 32.600 -0.040 0.000 1.579 120 M HN 0.478 nan 8.290 nan 0.000 0.427 121 V N 5.163 124.983 119.914 -0.157 0.000 2.540 121 V HA 0.491 4.611 4.120 0.000 0.000 0.302 121 V C -1.034 174.976 176.094 -0.140 0.000 1.035 121 V CA -0.745 61.414 62.300 -0.235 0.000 0.873 121 V CB 1.785 33.389 31.823 -0.364 0.000 0.992 121 V HN 0.762 nan 8.190 nan 0.000 0.428 122 F N 5.043 124.785 119.950 -0.347 0.000 2.420 122 F HA 0.779 5.307 4.527 0.000 0.000 0.342 122 F C -1.120 174.392 175.800 -0.479 0.000 1.113 122 F CA -0.583 57.307 58.000 -0.184 0.000 1.059 122 F CB 1.022 40.010 39.000 -0.021 0.000 1.128 122 F HN 0.367 nan 8.300 nan 0.000 0.475 123 F N 5.509 125.138 119.950 -0.535 0.000 2.493 123 F HA 0.467 4.994 4.527 0.000 0.000 0.329 123 F C -0.401 174.853 175.800 -0.911 0.000 1.126 123 F CA -0.814 56.824 58.000 -0.603 0.000 0.937 123 F CB 1.911 40.700 39.000 -0.352 0.000 1.146 123 F HN 0.363 nan 8.300 nan 0.000 0.442 124 K N 4.161 124.193 120.400 -0.614 0.000 2.371 124 K HA 0.693 5.013 4.320 0.000 0.000 0.251 124 K C -1.425 174.965 176.600 -0.350 0.000 0.934 124 K CA -0.777 55.255 56.287 -0.424 0.000 0.798 124 K CB 2.192 34.528 32.500 -0.274 0.000 1.204 124 K HN 0.794 nan 8.250 nan 0.000 0.427 125 K N 0.461 120.764 120.400 -0.162 0.000 2.556 125 K HA 0.427 4.747 4.320 0.000 0.000 0.274 125 K C -1.749 174.909 176.600 0.097 0.000 0.966 125 K CA -1.010 55.248 56.287 -0.048 0.000 0.865 125 K CB 2.058 34.535 32.500 -0.037 0.000 1.444 125 K HN 0.204 nan 8.250 nan 0.000 0.433 126 V N 2.228 122.216 119.914 0.124 0.000 2.350 126 V HA 0.456 4.576 4.120 0.000 0.000 0.285 126 V C -1.016 175.176 176.094 0.163 0.000 1.014 126 V CA -0.430 61.942 62.300 0.120 0.000 0.831 126 V CB 1.224 33.089 31.823 0.070 0.000 1.000 126 V HN 0.896 nan 8.190 nan 0.000 0.433 127 S N 3.995 119.826 115.700 0.217 0.000 2.557 127 S HA 0.610 5.080 4.470 0.000 0.000 0.291 127 S C -0.351 174.362 174.600 0.188 0.000 1.116 127 S CA -0.700 57.618 58.200 0.197 0.000 0.992 127 S CB 2.005 65.320 63.200 0.192 0.000 1.028 127 S HN 0.572 nan 8.310 nan 0.000 0.484 128 Q N 1.522 121.398 119.800 0.127 0.000 2.481 128 Q HA -0.259 4.081 4.340 0.000 0.000 0.272 128 Q C 0.110 176.154 176.000 0.073 0.000 1.157 128 Q CA 1.260 57.122 55.803 0.098 0.000 0.935 128 Q CB -2.871 25.936 28.738 0.113 0.000 1.338 128 Q HN 1.143 nan 8.270 nan 0.000 0.494 129 N N -1.844 116.893 118.700 0.062 0.000 2.863 129 N HA -0.229 4.511 4.740 0.000 0.000 0.245 129 N C -0.325 175.178 175.510 -0.012 0.000 1.001 129 N CA 1.483 54.550 53.050 0.027 0.000 0.901 129 N CB -0.473 38.026 38.487 0.019 0.000 1.124 129 N HN 0.412 nan 8.380 nan 0.000 0.582 130 R N 1.109 121.595 120.500 -0.024 0.000 2.428 130 R HA 0.316 4.656 4.340 0.000 0.000 0.294 130 R C -0.250 175.872 176.300 -0.296 0.000 1.000 130 R CA -0.496 55.488 56.100 -0.194 0.000 0.960 130 R CB 1.171 31.305 30.300 -0.276 0.000 1.076 130 R HN 0.192 nan 8.270 nan 0.000 0.475 131 E N 3.008 123.003 120.200 -0.342 0.000 2.046 131 E HA 0.149 4.499 4.350 0.000 0.000 0.279 131 E C -1.189 175.222 176.600 -0.315 0.000 0.989 131 E CA -0.326 55.937 56.400 -0.228 0.000 0.798 131 E CB 0.499 30.142 29.700 -0.096 0.000 1.086 131 E HN 0.362 nan 8.360 nan 0.000 0.399 132 Y N 3.610 123.928 120.300 0.030 0.000 2.419 132 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 132 Y C -0.072 175.859 175.900 0.051 0.000 1.162 132 Y CA -0.845 57.262 58.100 0.012 0.000 1.174 132 Y CB 1.001 39.423 38.460 -0.063 0.000 1.228 132 Y HN 0.392 nan 8.280 nan 0.000 0.473 133 F N -0.152 119.800 119.950 0.004 0.000 2.645 133 F HA 0.841 5.368 4.527 0.000 0.000 0.310 133 F C -1.543 174.201 175.800 -0.093 0.000 1.102 133 F CA -1.492 56.404 58.000 -0.174 0.000 0.952 133 F CB 1.925 40.814 39.000 -0.186 0.000 1.326 133 F HN 0.468 nan 8.300 nan 0.000 0.456 134 K N 1.725 122.078 120.400 -0.078 0.000 2.575 134 K HA 0.806 5.127 4.320 0.000 0.000 0.279 134 K C -2.362 174.379 176.600 0.235 0.000 0.969 134 K CA -0.913 55.361 56.287 -0.021 0.000 0.868 134 K CB 2.526 34.997 32.500 -0.048 0.000 1.457 134 K HN 0.739 nan 8.250 nan 0.000 0.426 135 I N 1.333 122.078 120.570 0.291 0.000 2.498 135 I HA 0.335 4.505 4.170 0.000 0.000 0.290 135 I C -0.589 175.752 176.117 0.374 0.000 1.032 135 I CA -0.451 61.103 61.300 0.424 0.000 1.073 135 I CB 2.404 40.713 38.000 0.516 0.000 1.251 135 I HN 0.811 nan 8.210 nan 0.000 0.426 136 T N 3.928 118.600 114.554 0.197 0.000 2.888 136 T HA 0.633 4.983 4.350 0.000 0.000 0.284 136 T C -0.633 173.865 174.700 -0.337 0.000 1.017 136 T CA -0.791 61.234 62.100 -0.124 0.000 1.022 136 T CB 1.773 70.419 68.868 -0.369 0.000 1.013 136 T HN 0.526 nan 8.240 nan 0.000 0.465 137 L N 3.586 124.456 121.223 -0.587 0.000 2.277 137 L HA 0.452 4.792 4.340 0.000 0.000 0.284 137 L C -1.408 175.301 176.870 -0.269 0.000 1.028 137 L CA -0.902 53.601 54.840 -0.561 0.000 0.835 137 L CB 0.272 41.692 42.059 -1.064 0.000 1.215 137 L HN 0.732 nan 8.230 nan 0.000 0.425 138 Y N 2.725 122.927 120.300 -0.164 0.000 2.320 138 Y HA 0.665 5.215 4.550 0.000 0.000 0.324 138 Y C 0.850 176.828 175.900 0.131 0.000 1.190 138 Y CA -1.028 57.006 58.100 -0.109 0.000 1.215 138 Y CB 2.007 40.141 38.460 -0.545 0.000 1.221 138 Y HN 0.553 nan 8.280 nan 0.000 0.486 139 G N 1.531 110.661 108.800 0.550 0.000 2.638 139 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 139 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 139 G C -0.027 175.181 174.900 0.514 0.000 1.365 139 G CA -0.799 44.605 45.100 0.507 0.000 0.987 139 G HN 0.524 nan 8.290 nan 0.000 0.495 140 R N -0.395 120.288 120.500 0.305 0.000 2.236 140 R HA 0.141 4.481 4.340 0.000 0.000 0.208 140 R C 1.631 178.056 176.300 0.208 0.000 1.036 140 R CA 1.286 57.391 56.100 0.008 0.000 1.001 140 R CB 0.011 30.215 30.300 -0.160 0.000 0.896 140 R HN 0.701 nan 8.270 nan 0.000 0.464 141 T N -3.679 111.027 114.554 0.254 0.000 2.940 141 T HA 0.332 4.682 4.350 0.000 0.000 0.288 141 T C 0.538 175.283 174.700 0.074 0.000 1.045 141 T CA -0.930 61.268 62.100 0.163 0.000 1.018 141 T CB 1.741 70.644 68.868 0.058 0.000 1.151 141 T HN -0.112 nan 8.240 nan 0.000 0.529 142 K N 0.326 120.565 120.400 -0.270 0.000 2.525 142 K HA 0.272 4.592 4.320 0.000 0.000 0.192 142 K C 0.942 177.494 176.600 -0.080 0.000 1.029 142 K CA 0.785 56.884 56.287 -0.314 0.000 1.029 142 K CB -0.125 32.104 32.500 -0.452 0.000 0.814 142 K HN 0.831 nan 8.250 nan 0.000 0.503 143 E N 0.894 121.081 120.200 -0.022 0.000 2.369 143 E HA 0.695 5.045 4.350 0.000 0.000 0.270 143 E C -1.147 175.481 176.600 0.047 0.000 0.909 143 E CA -0.748 55.658 56.400 0.011 0.000 0.775 143 E CB 1.708 31.401 29.700 -0.012 0.000 1.270 143 E HN 0.077 nan 8.360 nan 0.000 0.445 144 L N 0.269 121.517 121.223 0.042 0.000 2.469 144 L HA 0.663 5.003 4.340 0.000 0.000 0.256 144 L C 0.512 177.389 176.870 0.013 0.000 1.006 144 L CA -1.033 53.836 54.840 0.048 0.000 0.832 144 L CB 2.905 45.009 42.059 0.075 0.000 1.421 144 L HN 0.873 nan 8.230 nan 0.000 0.410 145 T N -2.118 112.440 114.554 0.007 0.000 2.940 145 T HA 0.032 4.382 4.350 0.000 0.000 0.309 145 T C 1.282 175.968 174.700 -0.024 0.000 1.056 145 T CA 0.085 62.179 62.100 -0.010 0.000 1.137 145 T CB 1.129 69.992 68.868 -0.008 0.000 0.976 145 T HN 0.782 nan 8.240 nan 0.000 0.547 146 S N 2.065 117.743 115.700 -0.037 0.000 2.402 146 S HA -0.224 4.246 4.470 0.000 0.000 0.233 146 S C 1.537 176.124 174.600 -0.022 0.000 1.030 146 S CA 1.402 59.571 58.200 -0.052 0.000 1.003 146 S CB -0.665 62.505 63.200 -0.051 0.000 0.813 146 S HN 0.873 nan 8.310 nan 0.000 0.477 147 E N 1.658 121.851 120.200 -0.012 0.000 2.051 147 E HA 0.004 4.354 4.350 0.000 0.000 0.192 147 E C 2.093 178.698 176.600 0.009 0.000 0.991 147 E CA 1.379 57.778 56.400 -0.002 0.000 0.799 147 E CB -0.514 29.181 29.700 -0.009 0.000 0.748 147 E HN 0.478 nan 8.360 nan 0.000 0.449 148 L N 0.647 121.862 121.223 -0.013 0.000 1.989 148 L HA -0.235 4.105 4.340 0.000 0.000 0.211 148 L C 2.248 179.188 176.870 0.117 0.000 1.071 148 L CA 1.461 56.291 54.840 -0.016 0.000 0.749 148 L CB -0.264 41.744 42.059 -0.085 0.000 0.890 148 L HN 0.025 nan 8.230 nan 0.000 0.431 149 K N -0.242 120.235 120.400 0.128 0.000 2.211 149 K HA -0.190 4.130 4.320 0.000 0.000 0.204 149 K C 2.309 179.094 176.600 0.309 0.000 1.047 149 K CA 1.564 58.015 56.287 0.274 0.000 0.935 149 K CB -0.207 32.275 32.500 -0.031 0.000 0.728 149 K HN 0.455 nan 8.250 nan 0.000 0.452 150 E N 0.550 120.841 120.200 0.152 0.000 2.076 150 E HA -0.146 4.204 4.350 0.000 0.000 0.190 150 E C 1.818 178.508 176.600 0.151 0.000 0.979 150 E CA 1.325 57.802 56.400 0.128 0.000 0.807 150 E CB -1.533 nan 29.700 nan 0.000 0.761 150 E HN 0.616 nan 8.360 nan 0.000 0.454 151 N N -0.284 118.502 118.700 0.143 0.000 2.166 151 N HA -0.063 4.677 4.740 0.000 0.000 0.186 151 N C 1.861 177.509 175.510 0.229 0.000 1.019 151 N CA 1.393 54.525 53.050 0.137 0.000 0.856 151 N CB -0.669 37.866 38.487 0.080 0.000 0.993 151 N HN 0.550 nan 8.380 nan 0.000 0.426 152 F N 0.425 120.470 119.950 0.157 0.000 2.186 152 F HA 0.065 4.593 4.527 0.000 0.000 0.299 152 F C 2.025 177.965 175.800 0.233 0.000 1.090 152 F CA 1.121 59.251 58.000 0.216 0.000 1.307 152 F CB 0.029 39.162 39.000 0.221 0.000 1.019 152 F HN 0.237 nan 8.300 nan 0.000 0.489 153 I N 0.557 121.179 120.570 0.086 0.000 2.286 153 I HA -0.217 3.953 4.170 0.000 0.000 0.245 153 I C 2.964 179.048 176.117 -0.056 0.000 1.104 153 I CA 1.384 62.658 61.300 -0.043 0.000 1.397 153 I CB -0.842 37.243 38.000 0.140 0.000 1.072 153 I HN 0.123 nan 8.210 nan 0.000 0.417 154 R N 0.562 121.082 120.500 0.033 0.000 2.092 154 R HA -0.210 4.130 4.340 0.000 0.000 0.231 154 R C 2.038 178.358 176.300 0.033 0.000 1.119 154 R CA 1.725 57.844 56.100 0.032 0.000 0.970 154 R CB -1.963 28.374 30.300 0.063 0.000 0.864 154 R HN 0.406 nan 8.270 nan 0.000 0.440 155 F N 1.768 121.669 119.950 -0.082 0.000 2.075 155 F HA -0.128 4.399 4.527 0.000 0.000 0.297 155 F C 2.472 178.200 175.800 -0.119 0.000 1.113 155 F CA 1.684 59.632 58.000 -0.087 0.000 1.218 155 F CB -0.573 38.391 39.000 -0.060 0.000 0.984 155 F HN 0.228 nan 8.300 nan 0.000 0.472 156 S N 0.681 116.139 115.700 -0.403 0.000 2.353 156 S HA -0.233 4.237 4.470 0.000 0.000 0.222 156 S C 1.988 176.419 174.600 -0.281 0.000 1.035 156 S CA 1.732 59.666 58.200 -0.444 0.000 1.025 156 S CB -0.409 62.474 63.200 -0.528 0.000 0.902 156 S HN 0.393 nan 8.310 nan 0.000 0.440 157 K N 1.304 121.590 120.400 -0.190 0.000 2.097 157 K HA -0.070 4.251 4.320 0.000 0.000 0.206 157 K C 2.467 178.984 176.600 -0.139 0.000 1.049 157 K CA 1.422 57.639 56.287 -0.117 0.000 0.933 157 K CB -0.368 32.093 32.500 -0.065 0.000 0.717 157 K HN 0.486 nan 8.250 nan 0.000 0.442 158 S N 0.951 116.544 115.700 -0.179 0.000 2.500 158 S HA -0.074 4.396 4.470 0.000 0.000 0.239 158 S C 1.592 176.042 174.600 -0.249 0.000 0.989 158 S CA 0.766 58.861 58.200 -0.175 0.000 0.951 158 S CB -0.237 62.888 63.200 -0.125 0.000 0.759 158 S HN 0.245 nan 8.310 nan 0.000 0.523 159 L N 0.374 121.407 121.223 -0.316 0.000 2.667 159 L HA 0.404 4.744 4.340 0.000 0.000 0.232 159 L C 1.728 178.501 176.870 -0.162 0.000 1.138 159 L CA 0.297 54.949 54.840 -0.313 0.000 0.921 159 L CB -0.114 41.709 42.059 -0.393 0.000 1.180 159 L HN 0.579 nan 8.230 nan 0.000 0.487 160 G N 0.350 109.090 108.800 -0.099 0.000 2.179 160 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 160 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 160 G C 0.079 174.976 174.900 -0.004 0.000 0.990 160 G CA -0.505 44.569 45.100 -0.043 0.000 0.646 160 G HN 0.166 nan 8.290 nan 0.000 0.517 161 L N 2.955 124.179 121.223 0.001 0.000 2.276 161 L HA 0.449 4.790 4.340 0.000 0.000 0.286 161 L C -1.408 175.453 176.870 -0.014 0.000 1.061 161 L CA -2.087 52.741 54.840 -0.020 0.000 0.807 161 L CB 1.173 43.216 42.059 -0.027 0.000 1.177 161 L HN -0.006 nan 8.230 nan 0.000 0.429 162 P HA 0.139 nan 4.420 nan 0.000 0.276 162 P C 0.424 177.769 177.300 0.075 0.000 1.252 162 P CA -0.267 62.867 63.100 0.057 0.000 0.802 162 P CB 0.802 32.559 31.700 0.095 0.000 1.035 163 E N 1.413 121.648 120.200 0.058 0.000 2.265 163 E HA -0.222 4.128 4.350 0.000 0.000 0.196 163 E C 1.322 177.955 176.600 0.055 0.000 0.996 163 E CA 1.912 58.349 56.400 0.062 0.000 0.832 163 E CB -1.556 28.183 29.700 0.065 0.000 0.756 163 E HN 0.806 nan 8.360 nan 0.000 0.491 164 N N -1.534 117.190 118.700 0.041 0.000 2.521 164 N HA -0.071 4.669 4.740 0.000 0.000 0.188 164 N C 1.263 176.677 175.510 -0.161 0.000 1.146 164 N CA 0.568 53.592 53.050 -0.044 0.000 0.893 164 N CB 0.061 38.503 38.487 -0.075 0.000 0.975 164 N HN 0.451 nan 8.380 nan 0.000 0.451 165 H N -0.165 118.886 119.070 -0.032 0.000 2.592 165 H HA 0.347 4.903 4.556 0.000 0.000 0.279 165 H C -0.272 175.010 175.328 -0.076 0.000 1.089 165 H CA -0.185 55.825 56.048 -0.063 0.000 1.150 165 H CB 0.874 30.583 29.762 -0.087 0.000 1.575 165 H HN 0.223 nan 8.280 nan 0.000 0.547 166 I N 1.374 121.954 120.570 0.018 0.000 2.433 166 I HA 0.294 4.465 4.170 0.000 0.000 0.292 166 I C -0.437 175.647 176.117 -0.054 0.000 1.001 166 I CA -0.699 60.583 61.300 -0.031 0.000 1.119 166 I CB 2.520 40.501 38.000 -0.032 0.000 1.289 166 I HN -0.268 nan 8.210 nan 0.000 0.438 167 V N 5.825 125.642 119.914 -0.163 0.000 3.007 167 V HA 0.459 4.579 4.120 0.000 0.000 0.311 167 V C -1.212 174.623 176.094 -0.432 0.000 1.120 167 V CA -0.673 61.539 62.300 -0.147 0.000 0.980 167 V CB 2.550 34.347 31.823 -0.043 0.000 1.033 167 V HN 0.386 nan 8.190 nan 0.000 0.429 168 F N 3.063 123.070 119.950 0.094 0.000 2.434 168 F HA 0.513 5.041 4.527 0.000 0.000 0.367 168 F C -2.147 173.683 175.800 0.050 0.000 1.093 168 F CA -2.171 55.866 58.000 0.063 0.000 1.085 168 F CB 1.221 40.257 39.000 0.060 0.000 1.322 168 F HN 0.275 nan 8.300 nan 0.000 0.452 169 P HA -0.048 nan 4.420 nan 0.000 0.264 169 P C -0.513 176.862 177.300 0.126 0.000 1.179 169 P CA -0.127 63.044 63.100 0.119 0.000 0.763 169 P CB 0.470 32.235 31.700 0.109 0.000 0.806 170 V N 1.625 121.605 119.914 0.110 0.000 2.530 170 V HA 0.390 4.510 4.120 0.000 0.000 0.282 170 V C -2.399 173.738 176.094 0.071 0.000 1.048 170 V CA -2.302 60.050 62.300 0.086 0.000 0.997 170 V CB 0.400 32.270 31.823 0.078 0.000 0.987 170 V HN 0.377 nan 8.190 nan 0.000 0.477 171 P HA 0.437 nan 4.420 nan 0.000 0.269 171 P C -0.230 177.077 177.300 0.012 0.000 1.209 171 P CA 0.098 63.197 63.100 -0.001 0.000 0.776 171 P CB 0.606 32.276 31.700 -0.050 0.000 0.876 172 I N -1.484 119.090 120.570 0.007 0.000 3.343 172 I HA 0.545 4.716 4.170 0.000 0.000 0.315 172 I C -0.191 175.902 176.117 -0.040 0.000 1.153 172 I CA -0.688 60.617 61.300 0.008 0.000 0.952 172 I CB 2.212 40.247 38.000 0.060 0.000 1.287 172 I HN 0.015 nan 8.210 nan 0.000 0.472 173 D N -0.283 120.071 120.400 -0.077 0.000 2.473 173 D HA 0.113 4.753 4.640 0.000 0.000 0.230 173 D C -0.035 176.175 176.300 -0.150 0.000 1.097 173 D CA 0.494 54.437 54.000 -0.096 0.000 0.861 173 D CB 0.577 41.327 40.800 -0.084 0.000 1.114 173 D HN 0.519 nan 8.370 nan 0.000 0.500 174 Q N -0.417 119.201 119.800 -0.304 0.000 2.327 174 Q HA 0.235 4.575 4.340 0.000 0.000 0.254 174 Q C 1.116 176.940 176.000 -0.293 0.000 0.952 174 Q CA -0.054 55.463 55.803 -0.477 0.000 0.884 174 Q CB 1.227 29.193 28.738 -1.286 0.000 1.224 174 Q HN 0.125 nan 8.270 nan 0.000 0.422 175 c N -0.187 118.307 118.600 -0.176 0.000 5.884 175 c HA -0.296 4.274 4.570 0.000 0.000 0.328 175 c C 1.745 175.848 174.090 0.022 0.000 2.432 175 c CA 1.146 57.444 56.329 -0.052 0.000 2.196 175 c CB -2.428 40.057 42.510 -0.043 0.000 3.234 175 c HN 1.013 nan 8.230 nan 0.000 0.261 176 I N 0.582 121.189 120.570 0.062 0.000 3.428 176 I HA 0.181 4.351 4.170 0.000 0.000 0.286 176 I C 0.298 176.544 176.117 0.216 0.000 1.287 176 I CA 0.941 62.337 61.300 0.159 0.000 1.396 176 I CB -0.400 37.774 38.000 0.290 0.000 1.062 176 I HN 0.448 nan 8.210 nan 0.000 0.471 177 D N 0.000 120.488 120.400 0.147 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.092 54.000 0.153 0.000 0.868 177 D CB 0.000 40.858 40.800 0.097 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683