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 3kmv_1_G DATA FIRST_RESID 9 DATA SEQUENCE TKAKFQSYNY PNMYIRHANF DARIDENVTP EMDSQWELVP GLANSGDGYV DATA SEQUENCE SIQSVNYPGY YLRHSNYDLS LEKNDGTSLF AESATFKIVP GLADPSYISF DATA SEQUENCE QSYNFPTRYI RHYNYLLRLD EIVTELDRQD ATFKIISE 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.782 174.700 0.136 0.000 1.109 9 T CA 0.000 62.175 62.100 0.124 0.000 1.349 9 T CB 0.000 68.938 68.868 0.117 0.000 0.612 10 K N 1.365 121.818 120.400 0.089 0.000 2.201 10 K HA 0.769 5.089 4.320 0.000 0.000 0.278 10 K C -0.544 176.070 176.600 0.022 0.000 1.027 10 K CA -0.338 55.986 56.287 0.061 0.000 0.909 10 K CB 0.773 33.287 32.500 0.022 0.000 1.062 10 K HN 1.086 nan 8.250 nan 0.000 0.465 11 A N 3.787 126.589 122.820 -0.030 0.000 2.608 11 A HA 0.456 4.776 4.320 0.000 0.000 0.292 11 A C -1.669 175.727 177.584 -0.312 0.000 1.066 11 A CA -0.995 50.955 52.037 -0.145 0.000 0.676 11 A CB 1.228 20.150 19.000 -0.131 0.000 1.277 11 A HN 0.702 nan 8.150 nan 0.000 0.413 12 K N -0.085 120.143 120.400 -0.287 0.000 2.208 12 K HA 0.727 5.047 4.320 0.000 0.000 0.247 12 K C -1.707 174.723 176.600 -0.283 0.000 0.953 12 K CA -0.313 55.846 56.287 -0.213 0.000 0.837 12 K CB 1.407 33.895 32.500 -0.020 0.000 1.131 12 K HN 0.416 nan 8.250 nan 0.000 0.431 13 F N 1.576 121.796 119.950 0.450 0.000 2.403 13 F HA 0.265 4.792 4.527 0.000 0.000 0.355 13 F C 0.231 176.304 175.800 0.455 0.000 1.119 13 F CA -0.702 57.527 58.000 0.382 0.000 1.007 13 F CB 1.509 40.601 39.000 0.154 0.000 1.194 13 F HN 0.325 nan 8.300 nan 0.000 0.443 14 Q N 1.977 122.099 119.800 0.536 0.000 2.256 14 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 14 Q C 0.090 176.276 176.000 0.310 0.000 0.916 14 Q CA -0.461 55.426 55.803 0.140 0.000 0.932 14 Q CB 1.537 30.291 28.738 0.026 0.000 1.207 14 Q HN 0.671 nan 8.270 nan 0.000 0.426 15 S N 3.026 118.813 115.700 0.145 0.000 2.549 15 S HA -0.067 4.403 4.470 0.000 0.000 0.286 15 S C 0.701 175.308 174.600 0.011 0.000 1.314 15 S CA -0.176 58.067 58.200 0.072 0.000 1.062 15 S CB 0.327 63.507 63.200 -0.033 0.000 0.865 15 S HN 0.752 nan 8.310 nan 0.000 0.498 16 Y N 5.545 125.721 120.300 -0.206 0.000 2.128 16 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 16 Y C 2.067 177.836 175.900 -0.218 0.000 1.154 16 Y CA 2.619 60.562 58.100 -0.261 0.000 1.149 16 Y CB -0.239 37.932 38.460 -0.481 0.000 0.976 16 Y HN 0.893 nan 8.280 nan 0.000 0.505 17 N N -1.889 116.744 118.700 -0.111 0.000 2.405 17 N HA -0.084 4.656 4.740 0.000 0.000 0.175 17 N C -0.745 174.475 175.510 -0.482 0.000 1.051 17 N CA 0.646 53.530 53.050 -0.276 0.000 0.899 17 N CB -0.592 37.835 38.487 -0.100 0.000 1.000 17 N HN 0.386 nan 8.380 nan 0.000 0.451 18 Y N 0.567 120.773 120.300 -0.156 0.000 2.863 18 Y HA 0.443 4.993 4.550 0.000 0.000 0.348 18 Y C -1.902 173.883 175.900 -0.192 0.000 1.028 18 Y CA -2.032 55.961 58.100 -0.178 0.000 1.213 18 Y CB 2.104 40.423 38.460 -0.235 0.000 1.120 18 Y HN 0.011 nan 8.280 nan 0.000 0.598 19 P HA -0.038 nan 4.420 nan 0.000 0.245 19 P C 0.552 177.763 177.300 -0.148 0.000 1.212 19 P CA 0.774 63.798 63.100 -0.127 0.000 0.774 19 P CB 0.253 31.889 31.700 -0.107 0.000 0.999 20 N N -1.002 117.648 118.700 -0.082 0.000 2.268 20 N HA 0.060 4.800 4.740 0.000 0.000 0.204 20 N C 0.085 175.565 175.510 -0.050 0.000 1.124 20 N CA 0.128 53.168 53.050 -0.017 0.000 0.838 20 N CB -0.219 38.311 38.487 0.072 0.000 0.994 20 N HN 0.154 nan 8.380 nan 0.000 0.489 21 M N 0.602 120.072 119.600 -0.217 0.000 2.436 21 M HA 0.387 4.867 4.480 0.000 0.000 0.331 21 M C -1.399 174.702 176.300 -0.332 0.000 1.135 21 M CA -0.679 54.547 55.300 -0.123 0.000 0.987 21 M CB 1.776 34.324 32.600 -0.086 0.000 1.687 21 M HN -0.136 nan 8.290 nan 0.000 0.445 22 Y N 1.048 121.447 120.300 0.166 0.000 2.536 22 Y HA 0.527 5.078 4.550 0.000 0.000 0.347 22 Y C 0.001 176.046 175.900 0.242 0.000 1.000 22 Y CA -0.930 57.307 58.100 0.228 0.000 1.051 22 Y CB 1.466 40.037 38.460 0.185 0.000 1.259 22 Y HN 0.521 nan 8.280 nan 0.000 0.468 23 I N 3.940 124.767 120.570 0.428 0.000 2.668 23 I HA 0.091 4.261 4.170 0.000 0.000 0.285 23 I C -0.182 176.258 176.117 0.539 0.000 1.168 23 I CA 0.423 61.913 61.300 0.318 0.000 1.424 23 I CB 0.205 38.249 38.000 0.073 0.000 1.377 23 I HN 0.651 nan 8.210 nan 0.000 0.560 24 R N 4.308 125.072 120.500 0.441 0.000 2.764 24 R HA 0.530 4.871 4.340 0.000 0.000 0.270 24 R C -1.203 175.341 176.300 0.407 0.000 1.014 24 R CA -1.073 55.297 56.100 0.450 0.000 0.904 24 R CB 0.746 31.148 30.300 0.171 0.000 1.236 24 R HN 0.621 nan 8.270 nan 0.000 0.466 25 H N -0.390 118.846 119.070 0.277 0.000 2.458 25 H HA 0.875 5.431 4.556 0.000 0.000 0.330 25 H C -1.181 174.112 175.328 -0.059 0.000 1.111 25 H CA -0.730 55.383 56.048 0.109 0.000 1.245 25 H CB 2.018 31.819 29.762 0.065 0.000 1.456 25 H HN 0.929 nan 8.280 nan 0.000 0.488 26 A N 3.330 126.131 122.820 -0.031 0.000 2.408 26 A HA 0.440 4.760 4.320 0.000 0.000 0.295 26 A C -0.166 177.368 177.584 -0.084 0.000 1.040 26 A CA -0.626 51.344 52.037 -0.112 0.000 0.707 26 A CB 0.592 19.557 19.000 -0.058 0.000 1.235 26 A HN 1.041 nan 8.150 nan 0.000 0.418 27 N N 1.077 119.685 118.700 -0.153 0.000 2.727 27 N HA -0.258 4.483 4.740 0.000 0.000 0.249 27 N C -0.068 175.509 175.510 0.111 0.000 1.048 27 N CA 1.560 54.599 53.050 -0.019 0.000 0.714 27 N CB -1.955 36.567 38.487 0.059 0.000 0.959 27 N HN 1.384 nan 8.380 nan 0.000 0.544 28 F N -3.241 116.735 119.950 0.043 0.000 2.945 28 F HA -0.335 4.192 4.527 0.000 0.000 0.334 28 F C 0.673 176.535 175.800 0.102 0.000 0.683 28 F CA 1.290 59.318 58.000 0.047 0.000 1.044 28 F CB -1.478 37.530 39.000 0.014 0.000 1.478 28 F HN 0.255 nan 8.300 nan 0.000 0.324 29 D N 0.830 121.329 120.400 0.164 0.000 2.304 29 D HA 0.567 5.208 4.640 0.000 0.000 0.247 29 D C 0.426 176.828 176.300 0.169 0.000 1.089 29 D CA 0.480 54.572 54.000 0.153 0.000 0.910 29 D CB 1.352 42.220 40.800 0.113 0.000 1.199 29 D HN 0.223 nan 8.370 nan 0.000 0.426 30 A N 2.404 125.321 122.820 0.161 0.000 2.290 30 A HA 0.669 4.990 4.320 0.000 0.000 0.310 30 A C 0.285 177.952 177.584 0.139 0.000 1.202 30 A CA -0.554 51.577 52.037 0.157 0.000 0.837 30 A CB 0.674 19.723 19.000 0.081 0.000 1.139 30 A HN 0.676 nan 8.150 nan 0.000 0.509 31 R N 1.256 121.852 120.500 0.160 0.000 2.829 31 R HA 0.755 5.096 4.340 0.000 0.000 0.267 31 R C -1.076 175.341 176.300 0.195 0.000 1.051 31 R CA -0.811 55.395 56.100 0.177 0.000 0.927 31 R CB 0.835 31.239 30.300 0.173 0.000 1.292 31 R HN 0.788 nan 8.270 nan 0.000 0.445 32 I N -1.737 118.960 120.570 0.213 0.000 2.750 32 I HA 0.695 4.865 4.170 0.000 0.000 0.308 32 I C -1.152 175.116 176.117 0.252 0.000 1.016 32 I CA -0.745 60.673 61.300 0.197 0.000 1.098 32 I CB 2.265 40.314 38.000 0.082 0.000 1.279 32 I HN 0.441 nan 8.210 nan 0.000 0.454 33 D N 1.946 122.487 120.400 0.234 0.000 2.654 33 D HA 0.225 4.866 4.640 0.000 0.000 0.231 33 D C -1.431 175.009 176.300 0.232 0.000 1.239 33 D CA -0.341 53.807 54.000 0.247 0.000 0.790 33 D CB 2.488 43.386 40.800 0.164 0.000 1.480 33 D HN 0.828 nan 8.370 nan 0.000 0.442 34 E N -0.011 120.314 120.200 0.208 0.000 2.283 34 E HA 0.397 4.747 4.350 0.000 0.000 0.267 34 E C -0.247 176.443 176.600 0.150 0.000 1.045 34 E CA -0.575 55.943 56.400 0.197 0.000 0.884 34 E CB 0.659 30.450 29.700 0.153 0.000 1.106 34 E HN 0.181 nan 8.360 nan 0.000 0.408 35 N N 0.019 118.802 118.700 0.137 0.000 2.725 35 N HA -0.151 4.589 4.740 0.000 0.000 0.251 35 N C -0.850 174.681 175.510 0.035 0.000 1.031 35 N CA 0.704 53.794 53.050 0.066 0.000 0.720 35 N CB -1.512 37.004 38.487 0.049 0.000 0.930 35 N HN 0.399 nan 8.380 nan 0.000 0.543 36 V N 0.675 120.610 119.914 0.035 0.000 2.557 36 V HA 0.050 4.170 4.120 0.000 0.000 0.301 36 V C 1.041 177.102 176.094 -0.055 0.000 1.026 36 V CA 0.615 62.912 62.300 -0.005 0.000 1.137 36 V CB 0.923 32.737 31.823 -0.016 0.000 0.917 36 V HN 0.324 nan 8.190 nan 0.000 0.484 37 T N 7.148 121.663 114.554 -0.064 0.000 2.890 37 T HA 0.430 4.780 4.350 0.000 0.000 0.295 37 T C -2.298 172.345 174.700 -0.096 0.000 0.993 37 T CA -0.746 61.310 62.100 -0.073 0.000 0.979 37 T CB 1.739 70.578 68.868 -0.050 0.000 0.967 37 T HN 0.628 nan 8.240 nan 0.000 0.441 38 P HA 0.249 nan 4.420 nan 0.000 0.274 38 P C 0.842 178.059 177.300 -0.139 0.000 1.231 38 P CA -0.369 62.665 63.100 -0.110 0.000 0.790 38 P CB 1.240 32.874 31.700 -0.109 0.000 0.951 39 E N 1.425 121.547 120.200 -0.129 0.000 2.209 39 E HA -0.151 4.199 4.350 0.000 0.000 0.196 39 E C 1.454 177.940 176.600 -0.191 0.000 0.993 39 E CA 1.223 57.531 56.400 -0.154 0.000 0.819 39 E CB -0.026 29.588 29.700 -0.143 0.000 0.745 39 E HN 0.322 nan 8.360 nan 0.000 0.477 40 M N 0.769 120.258 119.600 -0.185 0.000 2.460 40 M HA -0.126 4.354 4.480 0.000 0.000 0.263 40 M C 1.066 177.198 176.300 -0.281 0.000 1.071 40 M CA 0.930 56.102 55.300 -0.212 0.000 1.096 40 M CB -0.645 31.853 32.600 -0.171 0.000 1.408 40 M HN -0.051 nan 8.290 nan 0.000 0.463 41 D N 0.131 120.339 120.400 -0.318 0.000 2.350 41 D HA -0.054 4.586 4.640 0.000 0.000 0.216 41 D C 1.689 177.734 176.300 -0.427 0.000 0.968 41 D CA 0.931 54.603 54.000 -0.547 0.000 0.894 41 D CB 0.054 40.493 40.800 -0.602 0.000 0.909 41 D HN 0.398 nan 8.370 nan 0.000 0.520 42 S N -1.000 114.530 115.700 -0.284 0.000 2.557 42 S HA 0.114 4.585 4.470 0.000 0.000 0.223 42 S C 0.642 175.068 174.600 -0.289 0.000 0.969 42 S CA -0.520 57.621 58.200 -0.098 0.000 0.927 42 S CB 0.432 63.625 63.200 -0.011 0.000 0.806 42 S HN -0.081 nan 8.310 nan 0.000 0.489 43 Q N 0.902 120.374 119.800 -0.547 0.000 2.257 43 Q HA 0.438 4.778 4.340 0.000 0.000 0.255 43 Q C -1.529 174.017 176.000 -0.757 0.000 0.920 43 Q CA 0.028 55.546 55.803 -0.476 0.000 0.927 43 Q CB 1.216 29.778 28.738 -0.294 0.000 1.229 43 Q HN 0.569 nan 8.270 nan 0.000 0.433 44 W N 0.621 121.882 121.300 -0.065 0.000 2.962 44 W HA 0.394 5.054 4.660 0.000 0.000 0.341 44 W C -0.095 176.453 176.519 0.048 0.000 1.155 44 W CA -0.679 56.688 57.345 0.037 0.000 1.165 44 W CB 1.551 31.111 29.460 0.168 0.000 1.435 44 W HN 0.461 nan 8.180 nan 0.000 0.546 45 E N 2.089 122.499 120.200 0.349 0.000 2.199 45 E HA 0.441 4.791 4.350 0.000 0.000 0.265 45 E C -1.368 175.442 176.600 0.349 0.000 0.882 45 E CA -0.599 55.960 56.400 0.265 0.000 0.759 45 E CB 1.130 30.931 29.700 0.168 0.000 1.148 45 E HN 0.481 nan 8.360 nan 0.000 0.412 46 L N 5.316 126.745 121.223 0.344 0.000 2.281 46 L HA 0.313 4.653 4.340 0.000 0.000 0.285 46 L C 0.089 177.122 176.870 0.272 0.000 1.074 46 L CA -0.591 54.457 54.840 0.348 0.000 0.817 46 L CB 0.791 43.069 42.059 0.366 0.000 1.168 46 L HN 0.395 nan 8.230 nan 0.000 0.434 47 V N 1.934 122.018 119.914 0.283 0.000 3.103 47 V HA 0.680 4.800 4.120 0.000 0.000 0.318 47 V C -2.580 173.634 176.094 0.200 0.000 1.114 47 V CA -2.884 59.556 62.300 0.234 0.000 1.020 47 V CB 1.519 33.508 31.823 0.276 0.000 1.085 47 V HN 0.452 nan 8.190 nan 0.000 0.446 48 P HA 0.202 nan 4.420 nan 0.000 0.265 48 P C 0.375 177.730 177.300 0.090 0.000 1.187 48 P CA 0.825 63.995 63.100 0.116 0.000 0.766 48 P CB 0.211 31.962 31.700 0.084 0.000 0.820 49 G N 2.395 111.236 108.800 0.069 0.000 2.353 49 G HA2 -0.024 3.936 3.960 0.000 0.000 0.239 49 G HA3 -0.024 3.936 3.960 0.000 0.000 0.239 49 G C 1.019 175.863 174.900 -0.094 0.000 1.295 49 G CA -0.363 44.730 45.100 -0.012 0.000 0.884 49 G HN 0.527 nan 8.290 nan 0.000 0.537 50 L N 1.857 123.002 121.223 -0.130 0.000 2.191 50 L HA -0.074 4.266 4.340 0.000 0.000 0.212 50 L C 2.768 179.540 176.870 -0.164 0.000 1.103 50 L CA 1.505 56.258 54.840 -0.145 0.000 0.769 50 L CB -0.092 41.857 42.059 -0.183 0.000 0.908 50 L HN 0.644 nan 8.230 nan 0.000 0.438 51 A N -1.730 120.930 122.820 -0.268 0.000 2.390 51 A HA 0.164 4.484 4.320 0.000 0.000 0.232 51 A C 0.391 177.677 177.584 -0.497 0.000 1.233 51 A CA -0.030 51.819 52.037 -0.313 0.000 0.907 51 A CB 0.125 18.944 19.000 -0.303 0.000 0.967 51 A HN 0.360 nan 8.150 nan 0.000 0.512 52 N N -0.444 117.961 118.700 -0.492 0.000 2.929 52 N HA 0.014 4.754 4.740 0.000 0.000 0.245 52 N C -0.380 175.001 175.510 -0.215 0.000 1.081 52 N CA 0.660 53.417 53.050 -0.487 0.000 1.048 52 N CB 1.302 39.137 38.487 -1.087 0.000 1.629 52 N HN 0.021 nan 8.380 nan 0.000 0.598 53 S N 0.413 116.062 115.700 -0.084 0.000 2.582 53 S HA 0.308 4.778 4.470 0.000 0.000 0.234 53 S C 0.972 175.623 174.600 0.086 0.000 0.961 53 S CA -0.193 58.019 58.200 0.019 0.000 0.953 53 S CB 0.090 63.297 63.200 0.012 0.000 0.800 53 S HN 0.557 nan 8.310 nan 0.000 0.471 54 G N 0.832 109.713 108.800 0.136 0.000 2.667 54 G HA2 0.322 4.282 3.960 0.000 0.000 0.250 54 G HA3 0.322 4.282 3.960 0.000 0.000 0.250 54 G C -0.704 174.346 174.900 0.251 0.000 1.212 54 G CA -0.550 44.681 45.100 0.218 0.000 0.874 54 G HN 0.277 nan 8.290 nan 0.000 0.561 55 D N -0.212 120.278 120.400 0.149 0.000 2.487 55 D HA 0.355 4.995 4.640 0.000 0.000 0.243 55 D C 1.404 177.680 176.300 -0.039 0.000 1.154 55 D CA 1.735 55.774 54.000 0.065 0.000 0.876 55 D CB 0.821 41.646 40.800 0.042 0.000 1.161 55 D HN 0.851 nan 8.370 nan 0.000 0.478 56 G N 1.875 110.645 108.800 -0.051 0.000 2.225 56 G HA2 -0.293 3.668 3.960 0.000 0.000 0.254 56 G HA3 -0.293 3.668 3.960 0.000 0.000 0.254 56 G C -0.024 174.745 174.900 -0.218 0.000 0.988 56 G CA -0.151 44.860 45.100 -0.148 0.000 0.625 56 G HN 0.451 nan 8.290 nan 0.000 0.527 57 Y N 0.653 120.992 120.300 0.065 0.000 2.316 57 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 57 Y C 0.840 176.780 175.900 0.066 0.000 1.083 57 Y CA -0.239 57.888 58.100 0.044 0.000 1.206 57 Y CB 1.635 40.056 38.460 -0.065 0.000 1.195 57 Y HN 0.638 nan 8.280 nan 0.000 0.497 58 V N -0.902 119.179 119.914 0.278 0.000 3.130 58 V HA 0.836 4.956 4.120 0.000 0.000 0.310 58 V C -0.558 175.693 176.094 0.262 0.000 1.158 58 V CA -0.864 61.591 62.300 0.257 0.000 1.029 58 V CB 2.083 34.085 31.823 0.299 0.000 1.057 58 V HN 0.602 nan 8.190 nan 0.000 0.436 59 S N 1.535 117.390 115.700 0.260 0.000 2.600 59 S HA 0.794 5.265 4.470 0.000 0.000 0.300 59 S C -0.601 174.250 174.600 0.419 0.000 1.087 59 S CA -0.596 57.794 58.200 0.316 0.000 0.965 59 S CB 1.584 64.888 63.200 0.174 0.000 1.089 59 S HN 0.733 nan 8.310 nan 0.000 0.496 60 I N 2.171 123.012 120.570 0.451 0.000 2.428 60 I HA 0.310 4.480 4.170 0.000 0.000 0.279 60 I C -0.086 176.327 176.117 0.494 0.000 1.040 60 I CA -0.208 61.288 61.300 0.327 0.000 1.171 60 I CB 1.186 39.118 38.000 -0.114 0.000 1.312 60 I HN 0.486 nan 8.210 nan 0.000 0.470 61 Q N 4.115 124.187 119.800 0.452 0.000 2.243 61 Q HA 0.327 4.667 4.340 0.000 0.000 0.252 61 Q C -0.046 176.145 176.000 0.319 0.000 0.909 61 Q CA -0.335 55.530 55.803 0.103 0.000 0.922 61 Q CB 1.698 30.373 28.738 -0.105 0.000 1.215 61 Q HN 0.627 nan 8.270 nan 0.000 0.427 62 S N 2.183 117.986 115.700 0.172 0.000 2.549 62 S HA 0.049 4.519 4.470 0.000 0.000 0.283 62 S C 0.945 175.458 174.600 -0.146 0.000 1.320 62 S CA -0.540 57.570 58.200 -0.151 0.000 1.058 62 S CB 0.808 63.894 63.200 -0.190 0.000 0.882 62 S HN 0.592 nan 8.310 nan 0.000 0.498 63 V N 4.449 124.220 119.914 -0.238 0.000 2.488 63 V HA -0.072 4.049 4.120 0.000 0.000 0.246 63 V C 2.098 178.101 176.094 -0.152 0.000 1.046 63 V CA 1.819 64.026 62.300 -0.155 0.000 1.053 63 V CB -0.739 30.980 31.823 -0.173 0.000 0.679 63 V HN 0.978 nan 8.190 nan 0.000 0.458 64 N N -1.591 117.008 118.700 -0.167 0.000 2.299 64 N HA -0.045 4.696 4.740 0.000 0.000 0.187 64 N C 0.071 175.344 175.510 -0.395 0.000 1.099 64 N CA 0.261 53.184 53.050 -0.212 0.000 0.867 64 N CB -0.036 38.349 38.487 -0.169 0.000 0.974 64 N HN 0.512 nan 8.380 nan 0.000 0.477 65 Y N 1.043 121.206 120.300 -0.228 0.000 2.837 65 Y HA 0.479 5.029 4.550 0.000 0.000 0.356 65 Y C -2.369 173.486 175.900 -0.076 0.000 1.035 65 Y CA -2.417 55.520 58.100 -0.270 0.000 1.165 65 Y CB 1.399 39.491 38.460 -0.613 0.000 1.147 65 Y HN -0.070 nan 8.280 nan 0.000 0.628 66 P HA 0.080 nan 4.420 nan 0.000 0.265 66 P C 0.967 178.378 177.300 0.185 0.000 1.193 66 P CA 1.441 64.577 63.100 0.059 0.000 0.765 66 P CB 0.860 32.574 31.700 0.023 0.000 0.823 67 G N 1.025 109.860 108.800 0.057 0.000 2.176 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 67 G C -0.325 174.610 174.900 0.058 0.000 0.979 67 G CA -0.309 44.846 45.100 0.091 0.000 0.641 67 G HN 0.486 nan 8.290 nan 0.000 0.530 68 Y N -0.689 119.552 120.300 -0.099 0.000 2.387 68 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 68 Y C 0.316 176.159 175.900 -0.095 0.000 1.067 68 Y CA -1.043 57.096 58.100 0.063 0.000 1.114 68 Y CB 1.335 39.870 38.460 0.124 0.000 1.208 68 Y HN 0.146 nan 8.280 nan 0.000 0.458 69 Y N 1.173 121.770 120.300 0.496 0.000 2.581 69 Y HA 0.435 4.986 4.550 0.000 0.000 0.345 69 Y C -0.676 175.425 175.900 0.334 0.000 1.036 69 Y CA -1.317 57.045 58.100 0.437 0.000 1.042 69 Y CB 1.404 40.129 38.460 0.441 0.000 1.289 69 Y HN 0.307 nan 8.280 nan 0.000 0.471 70 L N 3.742 125.176 121.223 0.351 0.000 2.410 70 L HA 0.352 4.693 4.340 0.000 0.000 0.273 70 L C 0.143 177.119 176.870 0.177 0.000 1.152 70 L CA 0.142 55.063 54.840 0.136 0.000 0.855 70 L CB 0.285 42.221 42.059 -0.206 0.000 1.129 70 L HN 0.495 nan 8.230 nan 0.000 0.463 71 R N 2.780 123.334 120.500 0.090 0.000 2.651 71 R HA 0.337 4.678 4.340 0.000 0.000 0.278 71 R C -1.249 175.060 176.300 0.016 0.000 1.010 71 R CA -0.807 55.244 56.100 -0.082 0.000 0.896 71 R CB 1.843 31.886 30.300 -0.430 0.000 1.211 71 R HN 0.789 nan 8.270 nan 0.000 0.456 72 H N 0.004 119.072 119.070 -0.004 0.000 2.483 72 H HA 0.732 5.288 4.556 0.000 0.000 0.338 72 H C -1.027 174.236 175.328 -0.109 0.000 1.152 72 H CA -0.508 55.530 56.048 -0.017 0.000 1.264 72 H CB 1.582 31.367 29.762 0.039 0.000 1.510 72 H HN 0.618 nan 8.280 nan 0.000 0.530 73 S N 1.867 117.563 115.700 -0.007 0.000 2.542 73 S HA 0.236 4.706 4.470 0.000 0.000 0.276 73 S C -0.673 173.848 174.600 -0.132 0.000 1.148 73 S CA -0.951 57.178 58.200 -0.119 0.000 0.886 73 S CB 0.844 63.969 63.200 -0.126 0.000 1.109 73 S HN 0.959 nan 8.310 nan 0.000 0.458 74 N N 0.944 119.482 118.700 -0.270 0.000 2.693 74 N HA -0.235 4.505 4.740 0.000 0.000 0.249 74 N C -0.512 174.873 175.510 -0.209 0.000 1.119 74 N CA 1.526 54.404 53.050 -0.286 0.000 0.717 74 N CB -1.652 36.773 38.487 -0.104 0.000 1.071 74 N HN 1.047 nan 8.380 nan 0.000 0.555 75 Y N -3.297 116.967 120.300 -0.059 0.000 4.798 75 Y HA -0.259 4.291 4.550 0.000 0.000 0.237 75 Y C 0.580 176.453 175.900 -0.046 0.000 1.017 75 Y CA 0.924 58.958 58.100 -0.110 0.000 2.010 75 Y CB -1.814 36.553 38.460 -0.156 0.000 1.582 75 Y HN 0.269 nan 8.280 nan 0.000 0.621 76 D N 0.245 120.694 120.400 0.081 0.000 2.181 76 D HA 0.519 5.159 4.640 0.000 0.000 0.248 76 D C -0.584 175.773 176.300 0.095 0.000 1.020 76 D CA -0.516 53.530 54.000 0.077 0.000 0.891 76 D CB 1.296 42.128 40.800 0.053 0.000 1.187 76 D HN 0.032 nan 8.370 nan 0.000 0.443 77 L N 2.341 123.618 121.223 0.090 0.000 2.307 77 L HA 0.469 4.810 4.340 0.000 0.000 0.282 77 L C -0.014 176.909 176.870 0.088 0.000 1.051 77 L CA 0.094 54.984 54.840 0.083 0.000 0.804 77 L CB 1.163 43.233 42.059 0.018 0.000 1.197 77 L HN 0.529 nan 8.230 nan 0.000 0.431 78 S N 3.531 119.294 115.700 0.105 0.000 2.685 78 S HA 0.707 5.178 4.470 0.000 0.000 0.282 78 S C -1.177 173.545 174.600 0.204 0.000 1.159 78 S CA -0.913 57.378 58.200 0.152 0.000 0.833 78 S CB 1.361 64.650 63.200 0.148 0.000 1.151 78 S HN 0.484 nan 8.310 nan 0.000 0.485 79 L N 1.169 122.567 121.223 0.293 0.000 2.272 79 L HA 0.648 4.988 4.340 0.000 0.000 0.289 79 L C -0.578 176.581 176.870 0.482 0.000 1.032 79 L CA 0.307 55.378 54.840 0.385 0.000 0.810 79 L CB 0.496 42.750 42.059 0.324 0.000 1.205 79 L HN 0.838 nan 8.230 nan 0.000 0.422 80 E N 3.673 124.160 120.200 0.478 0.000 2.340 80 E HA 0.280 4.630 4.350 0.000 0.000 0.273 80 E C -1.342 175.395 176.600 0.229 0.000 0.891 80 E CA -1.130 55.505 56.400 0.391 0.000 0.757 80 E CB 2.333 32.282 29.700 0.414 0.000 1.231 80 E HN 0.414 nan 8.360 nan 0.000 0.439 81 K N 2.057 122.239 120.400 -0.363 0.000 2.379 81 K HA 0.040 4.361 4.320 0.000 0.000 0.284 81 K C 0.019 176.249 176.600 -0.617 0.000 1.044 81 K CA -0.308 55.475 56.287 -0.840 0.000 0.974 81 K CB 0.382 32.287 32.500 -0.992 0.000 0.962 81 K HN 0.320 nan 8.250 nan 0.000 0.474 82 N N 3.181 121.473 118.700 -0.679 0.000 2.411 82 N HA -0.102 4.638 4.740 0.000 0.000 0.261 82 N C -0.299 174.712 175.510 -0.832 0.000 1.248 82 N CA 0.126 52.367 53.050 -1.349 0.000 0.885 82 N CB 0.751 38.890 38.487 -0.579 0.000 1.062 82 N HN 0.594 nan 8.380 nan 0.000 0.471 83 D N 2.033 121.938 120.400 -0.824 0.000 2.363 83 D HA 0.185 4.825 4.640 0.000 0.000 0.214 83 D C 1.136 177.280 176.300 -0.260 0.000 1.093 83 D CA 0.289 54.063 54.000 -0.376 0.000 0.837 83 D CB -0.386 40.281 40.800 -0.221 0.000 0.948 83 D HN 0.655 nan 8.370 nan 0.000 0.507 84 G N 0.382 108.997 108.800 -0.308 0.000 2.179 84 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 84 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 84 G C 0.534 175.378 174.900 -0.093 0.000 0.977 84 G CA 0.568 45.567 45.100 -0.169 0.000 0.641 84 G HN 0.807 nan 8.290 nan 0.000 0.533 85 T N -1.435 113.082 114.554 -0.062 0.000 2.904 85 T HA 0.637 4.987 4.350 0.000 0.000 0.290 85 T C 1.578 176.295 174.700 0.029 0.000 1.018 85 T CA 0.719 62.817 62.100 -0.003 0.000 1.075 85 T CB 1.647 70.526 68.868 0.019 0.000 0.986 85 T HN 0.330 nan 8.240 nan 0.000 0.523 86 S N 1.324 117.030 115.700 0.010 0.000 2.383 86 S HA -0.075 4.396 4.470 0.000 0.000 0.229 86 S C 2.009 176.619 174.600 0.018 0.000 1.030 86 S CA 0.998 59.203 58.200 0.008 0.000 1.002 86 S CB -0.681 62.517 63.200 -0.004 0.000 0.829 86 S HN 0.641 nan 8.310 nan 0.000 0.467 87 L N -0.053 121.182 121.223 0.019 0.000 2.012 87 L HA -0.157 4.184 4.340 0.000 0.000 0.210 87 L C 2.245 179.113 176.870 -0.004 0.000 1.073 87 L CA 1.640 56.481 54.840 0.003 0.000 0.748 87 L CB -0.531 41.530 42.059 0.003 0.000 0.891 87 L HN 0.289 nan 8.230 nan 0.000 0.431 88 F N 0.568 120.459 119.950 -0.098 0.000 2.102 88 F HA -0.242 4.286 4.527 0.001 0.000 0.298 88 F C 2.488 178.201 175.800 -0.145 0.000 1.105 88 F CA 1.435 59.364 58.000 -0.118 0.000 1.239 88 F CB -0.186 38.750 39.000 -0.106 0.000 0.991 88 F HN -0.000 nan 8.300 nan 0.000 0.474 89 A N 0.265 123.182 122.820 0.162 0.000 1.908 89 A HA -0.222 4.099 4.320 0.000 0.000 0.218 89 A C 2.122 179.629 177.584 -0.130 0.000 1.181 89 A CA 1.953 53.998 52.037 0.013 0.000 0.627 89 A CB -0.905 18.088 19.000 -0.013 0.000 0.818 89 A HN 0.564 nan 8.150 nan 0.000 0.445 90 E N 0.148 120.304 120.200 -0.073 0.000 2.110 90 E HA -0.142 4.208 4.350 0.000 0.000 0.193 90 E C 2.149 178.680 176.600 -0.115 0.000 0.988 90 E CA 1.483 57.885 56.400 0.003 0.000 0.804 90 E CB -0.256 29.470 29.700 0.043 0.000 0.745 90 E HN 0.773 nan 8.360 nan 0.000 0.458 91 S N -0.344 115.177 115.700 -0.299 0.000 2.603 91 S HA 0.228 4.698 4.470 0.000 0.000 0.220 91 S C 1.388 175.663 174.600 -0.542 0.000 0.967 91 S CA 0.342 58.196 58.200 -0.576 0.000 0.920 91 S CB 0.620 63.340 63.200 -0.800 0.000 0.773 91 S HN 0.190 nan 8.310 nan 0.000 0.529 92 A N 0.452 122.966 122.820 -0.510 0.000 2.589 92 A HA 0.514 4.834 4.320 0.000 0.000 0.283 92 A C 0.343 177.728 177.584 -0.331 0.000 1.187 92 A CA -0.376 51.438 52.037 -0.372 0.000 0.957 92 A CB 0.330 19.023 19.000 -0.511 0.000 1.175 92 A HN 0.368 nan 8.150 nan 0.000 0.532 93 T N 0.233 114.443 114.554 -0.574 0.000 2.829 93 T HA 0.708 5.058 4.350 0.000 0.000 0.280 93 T C -1.132 173.139 174.700 -0.714 0.000 0.999 93 T CA 0.009 61.854 62.100 -0.426 0.000 0.983 93 T CB 0.892 69.523 68.868 -0.395 0.000 0.968 93 T HN 0.151 nan 8.240 nan 0.000 0.446 94 F N 1.109 121.167 119.950 0.181 0.000 2.599 94 F HA 0.544 5.071 4.527 0.000 0.000 0.311 94 F C 0.174 176.144 175.800 0.284 0.000 1.076 94 F CA -1.218 56.928 58.000 0.243 0.000 0.937 94 F CB 1.997 41.120 39.000 0.205 0.000 1.282 94 F HN 0.262 nan 8.300 nan 0.000 0.460 95 K N 2.749 123.379 120.400 0.382 0.000 2.211 95 K HA 0.573 4.893 4.320 0.000 0.000 0.275 95 K C -0.907 175.762 176.600 0.116 0.000 1.024 95 K CA -0.355 55.977 56.287 0.075 0.000 0.887 95 K CB 0.742 33.195 32.500 -0.079 0.000 1.084 95 K HN 0.632 nan 8.250 nan 0.000 0.463 96 I N 5.835 126.427 120.570 0.037 0.000 2.416 96 I HA 0.086 4.257 4.170 0.000 0.000 0.288 96 I C 0.166 176.252 176.117 -0.052 0.000 1.051 96 I CA -0.509 60.768 61.300 -0.038 0.000 1.375 96 I CB 1.008 38.977 38.000 -0.052 0.000 1.407 96 I HN 0.393 nan 8.210 nan 0.000 0.516 97 V N 4.547 124.440 119.914 -0.035 0.000 3.126 97 V HA 0.672 4.792 4.120 0.000 0.000 0.314 97 V C -2.774 173.308 176.094 -0.020 0.000 1.138 97 V CA -2.809 59.492 62.300 0.002 0.000 1.034 97 V CB 1.473 33.350 31.823 0.091 0.000 1.075 97 V HN 0.425 nan 8.190 nan 0.000 0.442 98 P HA 0.230 nan 4.420 nan 0.000 0.265 98 P C 0.380 177.656 177.300 -0.041 0.000 1.193 98 P CA 0.771 63.860 63.100 -0.018 0.000 0.765 98 P CB 0.297 31.988 31.700 -0.014 0.000 0.823 99 G N 2.984 111.765 108.800 -0.031 0.000 2.224 99 G HA2 -0.093 3.867 3.960 0.000 0.000 0.239 99 G HA3 -0.093 3.867 3.960 0.000 0.000 0.239 99 G C 1.073 175.861 174.900 -0.186 0.000 1.240 99 G CA -0.249 44.798 45.100 -0.087 0.000 0.896 99 G HN 0.544 nan 8.290 nan 0.000 0.496 100 L N 2.205 123.271 121.223 -0.262 0.000 2.191 100 L HA -0.115 4.225 4.340 0.000 0.000 0.212 100 L C 2.908 179.578 176.870 -0.334 0.000 1.103 100 L CA 1.469 56.125 54.840 -0.308 0.000 0.769 100 L CB -0.219 41.595 42.059 -0.408 0.000 0.908 100 L HN 0.658 nan 8.230 nan 0.000 0.438 101 A N -1.840 120.694 122.820 -0.476 0.000 2.195 101 A HA 0.017 4.337 4.320 0.000 0.000 0.210 101 A C 0.206 177.465 177.584 -0.541 0.000 1.165 101 A CA 0.338 52.020 52.037 -0.591 0.000 0.806 101 A CB 0.137 18.544 19.000 -0.988 0.000 0.847 101 A HN 0.354 nan 8.150 nan 0.000 0.482 102 D N -1.842 118.308 120.400 -0.416 0.000 2.521 102 D HA 0.145 4.785 4.640 0.000 0.000 0.195 102 D C -2.896 173.399 176.300 -0.009 0.000 1.286 102 D CA -0.842 53.050 54.000 -0.180 0.000 0.854 102 D CB 1.339 42.038 40.800 -0.169 0.000 1.723 102 D HN -0.133 nan 8.370 nan 0.000 0.550 103 P HA -0.028 nan 4.420 nan 0.000 0.230 103 P C 1.175 178.520 177.300 0.074 0.000 1.158 103 P CA 0.601 63.716 63.100 0.025 0.000 0.769 103 P CB 0.103 31.805 31.700 0.003 0.000 0.807 104 S N -2.872 112.912 115.700 0.138 0.000 2.515 104 S HA -0.051 4.419 4.470 0.000 0.000 0.231 104 S C 0.786 175.415 174.600 0.049 0.000 0.987 104 S CA 0.107 58.362 58.200 0.093 0.000 0.936 104 S CB -1.050 62.195 63.200 0.075 0.000 0.766 104 S HN 0.093 nan 8.310 nan 0.000 0.528 105 Y N 1.294 121.602 120.300 0.013 0.000 2.534 105 Y HA 0.676 5.226 4.550 0.001 0.000 0.338 105 Y C 0.518 176.403 175.900 -0.025 0.000 1.279 105 Y CA -1.599 56.518 58.100 0.028 0.000 1.436 105 Y CB 0.648 39.129 38.460 0.035 0.000 1.573 105 Y HN 0.188 nan 8.280 nan 0.000 0.567 106 I N -2.062 118.600 120.570 0.153 0.000 2.957 106 I HA 0.794 4.964 4.170 0.000 0.000 0.310 106 I C -0.985 175.070 176.117 -0.104 0.000 1.063 106 I CA -0.575 60.695 61.300 -0.049 0.000 1.033 106 I CB 2.431 40.320 38.000 -0.185 0.000 1.230 106 I HN 0.309 nan 8.210 nan 0.000 0.447 107 S N 1.922 117.510 115.700 -0.187 0.000 2.599 107 S HA 0.695 5.166 4.470 0.000 0.000 0.287 107 S C -1.228 173.257 174.600 -0.191 0.000 1.105 107 S CA -0.390 57.755 58.200 -0.092 0.000 0.899 107 S CB 1.586 64.798 63.200 0.021 0.000 1.100 107 S HN 0.454 nan 8.310 nan 0.000 0.482 108 F N 1.982 122.053 119.950 0.201 0.000 2.375 108 F HA 0.450 4.978 4.527 0.000 0.000 0.361 108 F C 0.393 176.315 175.800 0.204 0.000 1.117 108 F CA -0.498 57.562 58.000 0.100 0.000 1.037 108 F CB 1.371 40.223 39.000 -0.247 0.000 1.192 108 F HN 0.421 nan 8.300 nan 0.000 0.452 109 Q N 2.332 122.310 119.800 0.296 0.000 2.271 109 Q HA 0.358 4.698 4.340 0.000 0.000 0.258 109 Q C -0.045 176.077 176.000 0.203 0.000 0.936 109 Q CA -0.540 55.181 55.803 -0.135 0.000 0.909 109 Q CB 1.645 30.255 28.738 -0.213 0.000 1.253 109 Q HN 0.654 nan 8.270 nan 0.000 0.440 110 S N 2.880 118.660 115.700 0.133 0.000 2.549 110 S HA -0.053 4.417 4.470 0.000 0.000 0.286 110 S C 0.547 175.214 174.600 0.111 0.000 1.314 110 S CA -0.190 58.103 58.200 0.155 0.000 1.062 110 S CB 0.362 63.634 63.200 0.121 0.000 0.865 110 S HN 0.748 nan 8.310 nan 0.000 0.498 111 Y N 5.161 125.408 120.300 -0.088 0.000 2.200 111 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 111 Y C 1.974 177.833 175.900 -0.069 0.000 1.137 111 Y CA 2.392 60.463 58.100 -0.048 0.000 1.163 111 Y CB -0.270 38.097 38.460 -0.155 0.000 0.988 111 Y HN 0.880 nan 8.280 nan 0.000 0.518 112 N N -1.279 117.374 118.700 -0.078 0.000 2.392 112 N HA -0.025 4.715 4.740 0.000 0.000 0.177 112 N C -0.601 174.626 175.510 -0.472 0.000 1.066 112 N CA 0.385 53.263 53.050 -0.286 0.000 0.895 112 N CB -0.649 37.756 38.487 -0.135 0.000 0.988 112 N HN 0.265 nan 8.380 nan 0.000 0.457 113 F N 1.222 121.134 119.950 -0.063 0.000 2.550 113 F HA 0.441 4.968 4.527 0.000 0.000 0.348 113 F C -1.745 173.994 175.800 -0.101 0.000 1.219 113 F CA -1.948 56.014 58.000 -0.063 0.000 1.203 113 F CB 1.983 40.959 39.000 -0.040 0.000 1.436 113 F HN -0.117 nan 8.300 nan 0.000 0.541 114 P HA -0.058 nan 4.420 nan 0.000 0.242 114 P C 1.180 178.432 177.300 -0.079 0.000 1.197 114 P CA 0.868 63.931 63.100 -0.063 0.000 0.765 114 P CB -0.176 31.494 31.700 -0.051 0.000 0.936 115 T N -4.005 110.545 114.554 -0.008 0.000 3.086 115 T HA 0.220 4.570 4.350 0.000 0.000 0.250 115 T C 0.807 175.543 174.700 0.059 0.000 1.074 115 T CA -0.255 61.877 62.100 0.055 0.000 0.988 115 T CB -0.006 68.911 68.868 0.082 0.000 0.988 115 T HN 0.037 nan 8.240 nan 0.000 0.530 116 R N -0.049 120.410 120.500 -0.069 0.000 2.732 116 R HA 0.679 5.020 4.340 0.000 0.000 0.278 116 R C -1.550 174.618 176.300 -0.220 0.000 0.976 116 R CA -0.788 55.302 56.100 -0.016 0.000 0.963 116 R CB 1.464 31.759 30.300 -0.010 0.000 1.150 116 R HN 0.270 nan 8.270 nan 0.000 0.478 117 Y N 0.387 120.744 120.300 0.096 0.000 2.553 117 Y HA 0.384 4.935 4.550 0.000 0.000 0.347 117 Y C 0.291 176.263 175.900 0.119 0.000 1.019 117 Y CA -1.026 57.158 58.100 0.141 0.000 1.032 117 Y CB 1.607 40.133 38.460 0.111 0.000 1.284 117 Y HN 0.314 nan 8.280 nan 0.000 0.466 118 I N 4.071 124.798 120.570 0.261 0.000 2.668 118 I HA 0.066 4.236 4.170 0.000 0.000 0.285 118 I C -0.315 175.989 176.117 0.312 0.000 1.168 118 I CA 0.471 61.852 61.300 0.134 0.000 1.424 118 I CB 0.111 38.042 38.000 -0.114 0.000 1.377 118 I HN 0.613 nan 8.210 nan 0.000 0.560 119 R N 4.031 124.687 120.500 0.260 0.000 2.707 119 R HA 0.496 4.837 4.340 0.000 0.000 0.272 119 R C -0.979 175.510 176.300 0.315 0.000 1.011 119 R CA -1.089 55.193 56.100 0.303 0.000 0.893 119 R CB 0.703 31.088 30.300 0.142 0.000 1.233 119 R HN 0.619 nan 8.270 nan 0.000 0.464 120 H N -0.624 118.619 119.070 0.288 0.000 2.502 120 H HA 0.417 4.973 4.556 0.000 0.000 0.327 120 H C -1.405 174.017 175.328 0.157 0.000 1.099 120 H CA -0.779 55.395 56.048 0.209 0.000 1.323 120 H CB 1.114 30.980 29.762 0.173 0.000 1.450 120 H HN 0.693 nan 8.280 nan 0.000 0.502 121 Y N 5.558 125.906 120.300 0.080 0.000 2.575 121 Y HA 0.207 4.757 4.550 0.000 0.000 0.326 121 Y C -0.199 175.743 175.900 0.070 0.000 0.979 121 Y CA -0.534 57.570 58.100 0.007 0.000 1.286 121 Y CB -0.227 38.249 38.460 0.028 0.000 1.093 121 Y HN 1.043 nan 8.280 nan 0.000 0.501 122 N N 2.084 120.709 118.700 -0.126 0.000 1.188 122 N HA -0.415 4.325 4.740 0.000 0.000 0.128 122 N C 0.525 176.020 175.510 -0.024 0.000 0.759 122 N CA 2.374 55.368 53.050 -0.093 0.000 0.905 122 N CB -0.994 37.489 38.487 -0.008 0.000 1.156 122 N HN 0.748 nan 8.380 nan 0.000 0.553 123 Y N 1.345 121.683 120.300 0.063 0.000 2.523 123 Y HA 0.350 4.900 4.550 0.000 0.000 0.279 123 Y C 1.148 177.122 175.900 0.124 0.000 1.139 123 Y CA 0.055 58.188 58.100 0.055 0.000 1.296 123 Y CB 0.191 38.665 38.460 0.023 0.000 1.045 123 Y HN 0.170 nan 8.280 nan 0.000 0.538 124 L N 1.001 122.409 121.223 0.308 0.000 2.436 124 L HA 0.165 4.505 4.340 0.000 0.000 0.265 124 L C -0.203 176.814 176.870 0.245 0.000 1.168 124 L CA -0.206 54.784 54.840 0.249 0.000 0.815 124 L CB 0.717 42.912 42.059 0.227 0.000 1.109 124 L HN 0.015 nan 8.230 nan 0.000 0.462 125 L N 3.311 124.645 121.223 0.184 0.000 2.305 125 L HA 0.521 4.861 4.340 0.000 0.000 0.284 125 L C -0.301 176.638 176.870 0.116 0.000 1.013 125 L CA -0.540 54.394 54.840 0.157 0.000 0.819 125 L CB 1.232 43.340 42.059 0.082 0.000 1.227 125 L HN 0.671 nan 8.230 nan 0.000 0.417 126 R N 3.328 123.901 120.500 0.122 0.000 2.888 126 R HA 0.561 4.901 4.340 0.000 0.000 0.264 126 R C -1.344 175.008 176.300 0.087 0.000 1.045 126 R CA -0.997 55.158 56.100 0.092 0.000 0.962 126 R CB 2.139 32.479 30.300 0.067 0.000 1.210 126 R HN 0.375 nan 8.270 nan 0.000 0.479 127 L N 1.900 123.168 121.223 0.076 0.000 2.337 127 L HA 0.410 4.750 4.340 0.000 0.000 0.269 127 L C -1.352 175.517 176.870 -0.002 0.000 1.018 127 L CA -0.080 54.792 54.840 0.052 0.000 0.876 127 L CB 0.666 42.721 42.059 -0.008 0.000 1.236 127 L HN 0.376 nan 8.230 nan 0.000 0.436 128 D N 2.664 123.080 120.400 0.027 0.000 2.419 128 D HA 0.346 4.987 4.640 0.000 0.000 0.234 128 D C -0.549 175.774 176.300 0.039 0.000 1.014 128 D CA -0.490 53.492 54.000 -0.030 0.000 0.919 128 D CB 1.677 42.482 40.800 0.007 0.000 1.366 128 D HN 0.431 nan 8.370 nan 0.000 0.490 129 E N 0.379 120.571 120.200 -0.013 0.000 2.383 129 E HA 0.227 4.578 4.350 0.000 0.000 0.264 129 E C -0.194 176.437 176.600 0.052 0.000 1.050 129 E CA -0.207 56.226 56.400 0.055 0.000 0.896 129 E CB 1.096 30.796 29.700 0.001 0.000 0.982 129 E HN 0.215 nan 8.360 nan 0.000 0.424 130 I N 3.338 123.942 120.570 0.057 0.000 2.382 130 I HA 0.085 4.255 4.170 0.000 0.000 0.285 130 I C 0.593 176.682 176.117 -0.046 0.000 1.007 130 I CA -0.149 61.137 61.300 -0.023 0.000 1.142 130 I CB 1.237 39.160 38.000 -0.128 0.000 1.289 130 I HN 0.393 nan 8.210 nan 0.000 0.453 131 V N 4.057 123.944 119.914 -0.045 0.000 2.948 131 V HA 0.036 4.157 4.120 0.000 0.000 0.234 131 V C 1.181 177.242 176.094 -0.056 0.000 1.205 131 V CA 0.874 63.149 62.300 -0.042 0.000 1.234 131 V CB 0.654 32.462 31.823 -0.025 0.000 1.020 131 V HN 0.806 nan 8.190 nan 0.000 0.491 132 T N -1.995 112.523 114.554 -0.059 0.000 2.862 132 T HA 0.305 4.655 4.350 0.000 0.000 0.276 132 T C 0.901 175.549 174.700 -0.087 0.000 0.974 132 T CA 0.249 62.312 62.100 -0.063 0.000 0.966 132 T CB 1.950 70.786 68.868 -0.052 0.000 1.072 132 T HN 0.174 nan 8.240 nan 0.000 0.538 133 E N 0.145 120.295 120.200 -0.083 0.000 2.085 133 E HA -0.096 4.254 4.350 0.000 0.000 0.194 133 E C 1.851 178.386 176.600 -0.108 0.000 0.994 133 E CA 1.429 57.769 56.400 -0.099 0.000 0.801 133 E CB -0.757 28.895 29.700 -0.079 0.000 0.743 133 E HN 0.691 nan 8.360 nan 0.000 0.453 134 L N 0.471 121.640 121.223 -0.090 0.000 2.093 134 L HA -0.163 4.177 4.340 0.000 0.000 0.208 134 L C 1.977 178.770 176.870 -0.128 0.000 1.085 134 L CA 1.289 56.071 54.840 -0.097 0.000 0.755 134 L CB -0.469 41.541 42.059 -0.083 0.000 0.904 134 L HN 0.172 nan 8.230 nan 0.000 0.435 135 D N 0.151 120.482 120.400 -0.115 0.000 2.123 135 D HA -0.183 4.457 4.640 0.000 0.000 0.196 135 D C 2.318 178.522 176.300 -0.161 0.000 0.992 135 D CA 1.233 55.163 54.000 -0.116 0.000 0.833 135 D CB -0.116 40.637 40.800 -0.078 0.000 0.954 135 D HN 0.263 nan 8.370 nan 0.000 0.455 136 R N 0.330 120.718 120.500 -0.186 0.000 2.081 136 R HA -0.077 4.263 4.340 0.000 0.000 0.235 136 R C 2.425 178.541 176.300 -0.308 0.000 1.131 136 R CA 0.961 56.905 56.100 -0.259 0.000 0.960 136 R CB -0.203 29.939 30.300 -0.265 0.000 0.856 136 R HN 0.366 nan 8.270 nan 0.000 0.436 137 Q N 0.395 120.037 119.800 -0.263 0.000 2.124 137 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 137 Q C 1.300 177.184 176.000 -0.193 0.000 0.977 137 Q CA 1.180 56.845 55.803 -0.229 0.000 0.850 137 Q CB -0.026 28.701 28.738 -0.018 0.000 0.901 137 Q HN 0.298 nan 8.270 nan 0.000 0.429 138 D N 0.150 120.415 120.400 -0.225 0.000 2.310 138 D HA -0.056 4.584 4.640 0.000 0.000 0.212 138 D C 0.891 177.056 176.300 -0.225 0.000 0.965 138 D CA 0.815 54.596 54.000 -0.365 0.000 0.879 138 D CB 0.128 40.641 40.800 -0.478 0.000 0.921 138 D HN 0.236 nan 8.370 nan 0.000 0.510 139 A N -0.328 122.371 122.820 -0.201 0.000 2.465 139 A HA 0.223 4.543 4.320 0.000 0.000 0.255 139 A C 0.584 178.075 177.584 -0.154 0.000 1.274 139 A CA -0.105 51.911 52.037 -0.035 0.000 0.920 139 A CB 0.323 19.293 19.000 -0.051 0.000 1.033 139 A HN -0.031 nan 8.150 nan 0.000 0.516 140 T N 0.303 114.563 114.554 -0.490 0.000 2.797 140 T HA 0.669 5.019 4.350 0.000 0.000 0.279 140 T C -1.078 173.238 174.700 -0.640 0.000 0.991 140 T CA 0.043 61.887 62.100 -0.427 0.000 0.979 140 T CB 0.693 69.210 68.868 -0.585 0.000 0.943 140 T HN 0.152 nan 8.240 nan 0.000 0.444 141 F N 1.263 121.328 119.950 0.191 0.000 2.588 141 F HA 0.560 5.087 4.527 0.000 0.000 0.314 141 F C 0.211 176.277 175.800 0.442 0.000 1.069 141 F CA -1.232 56.963 58.000 0.324 0.000 0.931 141 F CB 1.980 41.161 39.000 0.302 0.000 1.260 141 F HN 0.259 nan 8.300 nan 0.000 0.465 142 K N 2.595 123.363 120.400 0.612 0.000 2.185 142 K HA 0.575 4.895 4.320 0.000 0.000 0.269 142 K C -0.910 175.911 176.600 0.367 0.000 0.987 142 K CA -0.422 56.071 56.287 0.343 0.000 0.865 142 K CB 0.847 33.449 32.500 0.170 0.000 1.090 142 K HN 0.638 nan 8.250 nan 0.000 0.450 143 I N 5.723 126.464 120.570 0.285 0.000 2.452 143 I HA 0.069 4.239 4.170 0.000 0.000 0.287 143 I C 0.010 176.222 176.117 0.158 0.000 1.079 143 I CA -0.364 61.117 61.300 0.303 0.000 1.387 143 I CB 0.519 38.684 38.000 0.275 0.000 1.404 143 I HN 0.402 nan 8.210 nan 0.000 0.522 144 I N 6.250 126.897 120.570 0.128 0.000 2.328 144 I HA 0.162 4.332 4.170 0.000 0.000 0.287 144 I C 0.624 176.758 176.117 0.028 0.000 1.012 144 I CA -0.241 61.110 61.300 0.085 0.000 1.195 144 I CB 0.941 39.018 38.000 0.128 0.000 1.350 144 I HN 0.541 nan 8.210 nan 0.000 0.464 145 S N 5.406 121.124 115.700 0.031 0.000 2.592 145 S HA 0.563 5.034 4.470 0.000 0.000 0.271 145 S C -0.142 174.458 174.600 0.001 0.000 1.326 145 S CA -0.486 57.727 58.200 0.022 0.000 1.024 145 S CB 2.161 65.381 63.200 0.033 0.000 0.921 145 S HN 0.592 nan 8.310 nan 0.000 0.527 146 E N 0.000 120.197 120.200 -0.004 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 146 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440