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 1ask_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDKPIWEQIG SSFIQHYYQL FDNDRTQLGA IYIDASCLTW EGQQFQGKAA DATA SEQUENCE IVEKLSSLPF QKIQASITAQ DHQPTPDSCI ISMVVGQLKA DEDPIMGFHQ DATA SEQUENCE MFLLKNINDA WVCTNDMFRL ALHNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.867 174.900 -0.055 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 3 D N -0.633 119.727 120.400 -0.067 0.000 5.161 3 D HA -0.085 4.556 4.640 0.000 0.000 0.143 3 D C -0.040 176.195 176.300 -0.108 0.000 0.573 3 D CA 0.189 54.148 54.000 -0.069 0.000 1.022 3 D CB -0.620 40.147 40.800 -0.054 0.000 0.813 3 D HN 0.180 nan 8.370 nan 0.000 0.583 4 K N 1.792 122.115 120.400 -0.128 0.000 2.312 4 K HA 0.473 4.793 4.320 0.000 0.000 0.287 4 K C -2.419 173.999 176.600 -0.304 0.000 1.062 4 K CA -1.288 54.887 56.287 -0.186 0.000 0.934 4 K CB 1.061 33.468 32.500 -0.156 0.000 1.027 4 K HN 0.096 nan 8.250 nan 0.000 0.478 5 P HA -0.054 nan 4.420 nan 0.000 0.268 5 P C 0.680 177.491 177.300 -0.815 0.000 1.208 5 P CA -0.064 62.514 63.100 -0.871 0.000 0.777 5 P CB 0.591 31.348 31.700 -1.572 0.000 0.875 6 I N 1.087 121.254 120.570 -0.671 0.000 2.361 6 I HA -0.198 3.972 4.170 0.000 0.000 0.251 6 I C 1.504 177.453 176.117 -0.281 0.000 1.133 6 I CA 1.231 62.326 61.300 -0.342 0.000 1.413 6 I CB -0.164 37.759 38.000 -0.129 0.000 1.073 6 I HN 0.477 nan 8.210 nan 0.000 0.424 7 W N 0.908 122.112 121.300 -0.160 0.000 2.402 7 W HA -0.065 4.595 4.660 0.000 0.000 0.286 7 W C 1.951 178.328 176.519 -0.237 0.000 1.221 7 W CA 0.508 57.717 57.345 -0.227 0.000 1.257 7 W CB -0.981 28.402 29.460 -0.128 0.000 1.120 7 W HN -0.065 nan 8.180 nan 0.000 0.551 8 E N 1.255 121.267 120.200 -0.313 0.000 2.047 8 E HA -0.191 4.159 4.350 0.000 0.000 0.191 8 E C 2.137 178.554 176.600 -0.305 0.000 0.987 8 E CA 1.837 58.095 56.400 -0.237 0.000 0.799 8 E CB -0.562 28.999 29.700 -0.232 0.000 0.752 8 E HN 0.618 nan 8.360 nan 0.000 0.449 9 Q N 0.005 119.636 119.800 -0.282 0.000 2.046 9 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 9 Q C 2.181 178.042 176.000 -0.233 0.000 0.975 9 Q CA 0.921 56.595 55.803 -0.216 0.000 0.836 9 Q CB -0.038 28.594 28.738 -0.176 0.000 0.896 9 Q HN 0.211 nan 8.270 nan 0.000 0.428 10 I N 1.002 121.394 120.570 -0.296 0.000 2.252 10 I HA -0.115 4.055 4.170 0.000 0.000 0.245 10 I C 2.368 178.291 176.117 -0.323 0.000 1.102 10 I CA 1.528 62.614 61.300 -0.356 0.000 1.385 10 I CB -1.876 35.708 38.000 -0.693 0.000 1.064 10 I HN 0.244 nan 8.210 nan 0.000 0.414 11 G N 0.315 108.864 108.800 -0.419 0.000 2.480 11 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 11 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 11 G C 1.853 176.550 174.900 -0.338 0.000 1.200 11 G CA 1.180 46.009 45.100 -0.452 0.000 0.782 11 G HN 0.379 nan 8.290 nan 0.000 0.554 12 S N 0.664 116.067 115.700 -0.495 0.000 2.374 12 S HA -0.205 4.265 4.470 0.000 0.000 0.227 12 S C 2.804 177.393 174.600 -0.018 0.000 1.037 12 S CA 2.062 60.185 58.200 -0.127 0.000 1.024 12 S CB -0.391 62.759 63.200 -0.083 0.000 0.861 12 S HN 0.689 nan 8.310 nan 0.000 0.456 13 S N 0.747 116.416 115.700 -0.051 0.000 2.387 13 S HA -0.060 4.411 4.470 0.000 0.000 0.226 13 S C 1.677 176.301 174.600 0.041 0.000 1.026 13 S CA 0.775 58.974 58.200 -0.001 0.000 0.972 13 S CB -0.729 62.457 63.200 -0.023 0.000 0.814 13 S HN 0.471 nan 8.310 nan 0.000 0.477 14 F N 2.441 122.338 119.950 -0.089 0.000 2.069 14 F HA -0.053 4.474 4.527 0.000 0.000 0.298 14 F C 1.841 177.583 175.800 -0.096 0.000 1.113 14 F CA 1.265 59.212 58.000 -0.087 0.000 1.214 14 F CB -0.506 38.385 39.000 -0.181 0.000 0.978 14 F HN 0.118 nan 8.300 nan 0.000 0.474 15 I N 0.949 121.495 120.570 -0.041 0.000 2.118 15 I HA -0.350 3.820 4.170 0.000 0.000 0.241 15 I C 2.584 178.740 176.117 0.064 0.000 1.070 15 I CA 1.730 63.018 61.300 -0.020 0.000 1.327 15 I CB -1.667 36.508 38.000 0.291 0.000 1.034 15 I HN 0.373 nan 8.210 nan 0.000 0.405 16 Q N -0.405 119.460 119.800 0.109 0.000 2.061 16 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 16 Q C 2.518 178.559 176.000 0.067 0.000 0.984 16 Q CA 1.934 57.813 55.803 0.127 0.000 0.846 16 Q CB -0.347 28.450 28.738 0.098 0.000 0.902 16 Q HN 0.643 nan 8.270 nan 0.000 0.421 17 H N -0.972 118.023 119.070 -0.124 0.000 2.357 17 H HA -0.184 4.372 4.556 0.000 0.000 0.301 17 H C 1.932 177.106 175.328 -0.257 0.000 1.082 17 H CA 1.639 57.584 56.048 -0.171 0.000 1.342 17 H CB -0.213 29.432 29.762 -0.195 0.000 1.389 17 H HN 0.444 nan 8.280 nan 0.000 0.511 18 Y N 0.859 120.715 120.300 -0.740 0.000 2.081 18 Y HA -0.341 4.209 4.550 0.000 0.000 0.280 18 Y C 2.017 177.620 175.900 -0.495 0.000 1.163 18 Y CA 2.197 59.801 58.100 -0.826 0.000 1.135 18 Y CB -0.716 37.014 38.460 -1.218 0.000 0.970 18 Y HN 0.173 nan 8.280 nan 0.000 0.498 19 Y N 0.103 120.394 120.300 -0.015 0.000 2.352 19 Y HA -0.201 4.349 4.550 0.000 0.000 0.292 19 Y C 2.372 178.276 175.900 0.006 0.000 1.136 19 Y CA 1.151 59.289 58.100 0.063 0.000 1.227 19 Y CB -0.621 37.947 38.460 0.180 0.000 0.991 19 Y HN 0.212 nan 8.280 nan 0.000 0.545 20 Q N -0.345 119.481 119.800 0.043 0.000 2.046 20 Q HA -0.117 4.224 4.340 0.000 0.000 0.200 20 Q C 2.292 178.233 176.000 -0.098 0.000 0.975 20 Q CA 1.048 56.845 55.803 -0.010 0.000 0.836 20 Q CB -0.895 27.832 28.738 -0.018 0.000 0.896 20 Q HN 0.343 nan 8.270 nan 0.000 0.428 21 L N -0.488 120.582 121.223 -0.255 0.000 1.994 21 L HA -0.114 4.226 4.340 0.000 0.000 0.208 21 L C 2.105 178.857 176.870 -0.198 0.000 1.071 21 L CA 1.539 56.216 54.840 -0.272 0.000 0.745 21 L CB -1.145 40.651 42.059 -0.437 0.000 0.892 21 L HN 0.184 nan 8.230 nan 0.000 0.431 22 F N 0.853 120.568 119.950 -0.392 0.000 2.120 22 F HA -0.274 4.253 4.527 0.000 0.000 0.300 22 F C 2.168 177.902 175.800 -0.110 0.000 1.095 22 F CA 1.841 59.666 58.000 -0.291 0.000 1.249 22 F CB -0.228 38.563 39.000 -0.348 0.000 0.995 22 F HN 0.213 nan 8.300 nan 0.000 0.480 23 D N -0.464 119.971 120.400 0.058 0.000 2.269 23 D HA -0.112 4.528 4.640 0.000 0.000 0.208 23 D C 1.644 177.893 176.300 -0.085 0.000 0.963 23 D CA 0.945 54.940 54.000 -0.010 0.000 0.864 23 D CB -0.193 40.661 40.800 0.089 0.000 0.936 23 D HN 0.376 nan 8.370 nan 0.000 0.505 24 N N -0.583 118.059 118.700 -0.097 0.000 2.606 24 N HA -0.009 4.731 4.740 0.000 0.000 0.208 24 N C -0.375 175.071 175.510 -0.107 0.000 1.046 24 N CA 0.336 53.336 53.050 -0.084 0.000 0.891 24 N CB 1.130 39.584 38.487 -0.055 0.000 1.344 24 N HN -0.010 nan 8.380 nan 0.000 0.437 25 D N -0.081 120.242 120.400 -0.129 0.000 2.452 25 D HA 0.236 4.876 4.640 0.000 0.000 0.226 25 D C -0.285 175.928 176.300 -0.145 0.000 1.366 25 D CA -0.178 53.748 54.000 -0.123 0.000 0.986 25 D CB 1.110 41.860 40.800 -0.084 0.000 1.420 25 D HN -0.087 nan 8.370 nan 0.000 0.583 26 R N 0.902 121.298 120.500 -0.173 0.000 2.320 26 R HA 0.085 4.425 4.340 0.000 0.000 0.211 26 R C 1.627 177.866 176.300 -0.102 0.000 0.931 26 R CA 0.665 56.665 56.100 -0.167 0.000 1.071 26 R CB 0.275 30.432 30.300 -0.240 0.000 1.025 26 R HN 0.380 nan 8.270 nan 0.000 0.495 27 T N -2.730 111.774 114.554 -0.083 0.000 3.057 27 T HA 0.002 4.352 4.350 0.000 0.000 0.254 27 T C 1.584 176.268 174.700 -0.026 0.000 1.094 27 T CA 0.252 62.322 62.100 -0.051 0.000 1.088 27 T CB 0.237 69.074 68.868 -0.052 0.000 0.934 27 T HN 0.154 nan 8.240 nan 0.000 0.497 28 Q N 0.004 119.781 119.800 -0.038 0.000 2.432 28 Q HA 0.203 4.543 4.340 0.000 0.000 0.205 28 Q C 1.528 177.511 176.000 -0.028 0.000 0.945 28 Q CA 0.136 55.922 55.803 -0.030 0.000 0.924 28 Q CB -0.113 28.596 28.738 -0.049 0.000 1.016 28 Q HN 0.327 nan 8.270 nan 0.000 0.503 29 L N 0.209 121.419 121.223 -0.023 0.000 2.376 29 L HA 0.013 4.353 4.340 0.000 0.000 0.219 29 L C 2.127 179.097 176.870 0.167 0.000 1.133 29 L CA 1.310 56.163 54.840 0.022 0.000 0.816 29 L CB -0.974 41.117 42.059 0.052 0.000 0.933 29 L HN 0.191 nan 8.230 nan 0.000 0.449 30 G N -1.164 107.741 108.800 0.176 0.000 2.448 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 30 G C 1.695 176.699 174.900 0.174 0.000 1.127 30 G CA 0.735 45.967 45.100 0.221 0.000 0.766 30 G HN 0.493 nan 8.290 nan 0.000 0.552 31 A N 1.243 124.129 122.820 0.109 0.000 1.978 31 A HA -0.051 4.269 4.320 0.000 0.000 0.220 31 A C 2.264 179.908 177.584 0.099 0.000 1.170 31 A CA 1.646 53.739 52.037 0.094 0.000 0.636 31 A CB -0.351 18.699 19.000 0.083 0.000 0.810 31 A HN 0.860 nan 8.150 nan 0.000 0.448 32 I N -5.263 115.336 120.570 0.049 0.000 3.793 32 I HA 0.296 4.466 4.170 0.000 0.000 0.315 32 I C -0.085 176.012 176.117 -0.032 0.000 1.275 32 I CA -0.206 61.113 61.300 0.032 0.000 1.214 32 I CB -0.167 37.862 38.000 0.048 0.000 1.018 32 I HN 0.109 nan 8.210 nan 0.000 0.439 33 Y N 1.815 122.228 120.300 0.188 0.000 2.509 33 Y HA 0.731 5.281 4.550 0.000 0.000 0.341 33 Y C 0.310 176.277 175.900 0.112 0.000 1.038 33 Y CA -1.735 56.462 58.100 0.161 0.000 1.089 33 Y CB 1.398 39.951 38.460 0.155 0.000 1.241 33 Y HN -0.007 nan 8.280 nan 0.000 0.468 34 I N -2.337 118.405 120.570 0.286 0.000 3.436 34 I HA 0.560 4.730 4.170 0.000 0.000 0.296 34 I C 0.178 176.377 176.117 0.137 0.000 1.143 34 I CA -0.885 60.515 61.300 0.166 0.000 1.009 34 I CB 1.359 39.428 38.000 0.114 0.000 1.301 34 I HN 0.315 nan 8.210 nan 0.000 0.503 35 D N 1.412 121.868 120.400 0.092 0.000 2.144 35 D HA -0.065 4.575 4.640 0.000 0.000 0.199 35 D C 1.870 178.209 176.300 0.064 0.000 0.984 35 D CA 1.830 55.872 54.000 0.069 0.000 0.834 35 D CB -0.031 40.800 40.800 0.051 0.000 0.955 35 D HN 0.670 nan 8.370 nan 0.000 0.465 36 A N 0.163 123.024 122.820 0.067 0.000 2.259 36 A HA 0.120 4.440 4.320 0.000 0.000 0.208 36 A C 1.057 178.691 177.584 0.083 0.000 1.201 36 A CA -0.018 52.058 52.037 0.064 0.000 0.824 36 A CB -0.046 18.987 19.000 0.056 0.000 0.838 36 A HN 0.011 nan 8.150 nan 0.000 0.485 37 S N -0.599 115.167 115.700 0.109 0.000 2.579 37 S HA 0.336 4.806 4.470 0.000 0.000 0.275 37 S C 0.040 174.695 174.600 0.091 0.000 1.345 37 S CA -0.182 58.102 58.200 0.139 0.000 1.031 37 S CB 0.515 63.855 63.200 0.233 0.000 0.892 37 S HN 0.478 nan 8.310 nan 0.000 0.529 38 C N 2.422 121.786 119.300 0.107 0.000 2.561 38 C HA 0.806 5.266 4.460 0.000 0.000 0.319 38 C C -0.300 174.764 174.990 0.124 0.000 1.198 38 C CA -0.807 58.271 59.018 0.099 0.000 1.665 38 C CB 0.779 28.574 27.740 0.091 0.000 2.258 38 C HN 0.811 nan 8.230 nan 0.000 0.493 39 L N 1.968 123.287 121.223 0.160 0.000 2.410 39 L HA 0.711 5.052 4.340 0.000 0.000 0.270 39 L C -0.469 176.606 176.870 0.342 0.000 0.983 39 L CA 0.340 55.317 54.840 0.228 0.000 0.822 39 L CB 2.086 44.246 42.059 0.168 0.000 1.285 39 L HN 0.768 nan 8.230 nan 0.000 0.409 40 T N 4.642 119.389 114.554 0.322 0.000 2.864 40 T HA 0.279 4.629 4.350 0.000 0.000 0.310 40 T C -1.428 173.521 174.700 0.416 0.000 1.040 40 T CA -0.053 62.242 62.100 0.324 0.000 0.977 40 T CB 0.500 69.475 68.868 0.179 0.000 0.976 40 T HN 0.568 nan 8.240 nan 0.000 0.459 41 W N 3.953 125.457 121.300 0.340 0.000 2.296 41 W HA 0.255 4.915 4.660 0.000 0.000 0.316 41 W C -0.395 176.326 176.519 0.335 0.000 1.022 41 W CA -0.513 57.039 57.345 0.346 0.000 1.324 41 W CB 0.489 30.095 29.460 0.243 0.000 1.227 41 W HN 0.656 nan 8.180 nan 0.000 0.409 42 E N 3.249 123.503 120.200 0.091 0.000 2.252 42 E HA -0.212 4.139 4.350 0.000 0.000 0.218 42 E C 1.044 177.741 176.600 0.162 0.000 1.253 42 E CA 1.669 58.132 56.400 0.105 0.000 0.705 42 E CB -1.328 28.483 29.700 0.186 0.000 1.172 42 E HN 1.016 nan 8.360 nan 0.000 0.369 43 G N -0.065 108.818 108.800 0.139 0.000 2.245 43 G HA2 -0.408 3.552 3.960 0.000 0.000 0.264 43 G HA3 -0.408 3.552 3.960 0.000 0.000 0.264 43 G C 0.300 175.271 174.900 0.118 0.000 0.985 43 G CA 0.818 45.986 45.100 0.113 0.000 0.625 43 G HN 0.422 nan 8.290 nan 0.000 0.536 44 Q N 0.520 120.427 119.800 0.178 0.000 2.274 44 Q HA 0.550 4.890 4.340 0.000 0.000 0.256 44 Q C 0.120 176.120 176.000 -0.001 0.000 0.927 44 Q CA -0.403 55.432 55.803 0.053 0.000 0.939 44 Q CB 0.628 29.397 28.738 0.052 0.000 1.201 44 Q HN 0.464 nan 8.270 nan 0.000 0.426 45 Q N 3.237 122.935 119.800 -0.169 0.000 2.274 45 Q HA 0.315 4.655 4.340 0.000 0.000 0.256 45 Q C -1.528 174.233 176.000 -0.398 0.000 0.927 45 Q CA -0.305 55.419 55.803 -0.131 0.000 0.939 45 Q CB 0.621 29.326 28.738 -0.056 0.000 1.201 45 Q HN 0.511 nan 8.270 nan 0.000 0.426 46 F N 2.560 122.539 119.950 0.048 0.000 2.460 46 F HA 0.330 4.857 4.527 0.000 0.000 0.341 46 F C -0.076 175.725 175.800 0.001 0.000 1.130 46 F CA -0.694 57.316 58.000 0.018 0.000 0.962 46 F CB 1.664 40.663 39.000 -0.001 0.000 1.171 46 F HN 0.357 nan 8.300 nan 0.000 0.436 47 Q N 2.104 121.971 119.800 0.113 0.000 2.271 47 Q HA 0.652 4.992 4.340 0.000 0.000 0.258 47 Q C 0.114 176.154 176.000 0.066 0.000 0.936 47 Q CA -0.749 55.098 55.803 0.072 0.000 0.909 47 Q CB 2.162 30.923 28.738 0.039 0.000 1.253 47 Q HN 0.974 nan 8.270 nan 0.000 0.440 48 G N 1.750 110.580 108.800 0.049 0.000 2.719 48 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 48 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 48 G C 0.154 175.059 174.900 0.009 0.000 1.201 48 G CA -0.065 45.057 45.100 0.037 0.000 0.768 48 G HN 0.732 nan 8.290 nan 0.000 0.629 49 K N 0.978 121.390 120.400 0.020 0.000 2.044 49 K HA -0.066 4.254 4.320 0.000 0.000 0.210 49 K C 2.908 179.502 176.600 -0.009 0.000 1.049 49 K CA 2.770 59.064 56.287 0.012 0.000 0.927 49 K CB -0.341 32.207 32.500 0.081 0.000 0.713 49 K HN 1.247 nan 8.250 nan 0.000 0.443 50 A N 0.849 123.675 122.820 0.009 0.000 1.877 50 A HA -0.112 4.208 4.320 0.000 0.000 0.216 50 A C 2.370 179.947 177.584 -0.011 0.000 1.186 50 A CA 2.041 54.079 52.037 0.003 0.000 0.620 50 A CB -0.971 18.037 19.000 0.014 0.000 0.822 50 A HN 0.535 nan 8.150 nan 0.000 0.443 51 A N -0.242 122.587 122.820 0.014 0.000 1.930 51 A HA -0.034 4.286 4.320 0.000 0.000 0.217 51 A C 2.114 179.667 177.584 -0.053 0.000 1.175 51 A CA 1.413 53.481 52.037 0.051 0.000 0.627 51 A CB -0.594 18.508 19.000 0.170 0.000 0.815 51 A HN 0.509 nan 8.150 nan 0.000 0.443 52 I N -0.469 120.035 120.570 -0.111 0.000 2.142 52 I HA -0.223 3.947 4.170 0.000 0.000 0.240 52 I C 2.311 178.262 176.117 -0.275 0.000 1.078 52 I CA 1.323 62.460 61.300 -0.271 0.000 1.343 52 I CB -0.395 37.346 38.000 -0.430 0.000 1.046 52 I HN 0.148 nan 8.210 nan 0.000 0.405 53 V N 0.827 120.642 119.914 -0.165 0.000 2.427 53 V HA -0.248 3.872 4.120 0.000 0.000 0.248 53 V C 2.526 178.533 176.094 -0.144 0.000 1.051 53 V CA 1.933 64.170 62.300 -0.106 0.000 1.048 53 V CB -0.729 31.078 31.823 -0.028 0.000 0.666 53 V HN 0.523 nan 8.190 nan 0.000 0.456 54 E N 1.000 121.115 120.200 -0.142 0.000 2.051 54 E HA -0.322 4.028 4.350 0.000 0.000 0.192 54 E C 2.252 178.714 176.600 -0.230 0.000 0.991 54 E CA 1.869 58.184 56.400 -0.143 0.000 0.799 54 E CB -0.103 29.546 29.700 -0.085 0.000 0.748 54 E HN 0.447 nan 8.360 nan 0.000 0.449 55 K N 0.990 121.174 120.400 -0.360 0.000 2.044 55 K HA -0.134 4.186 4.320 0.000 0.000 0.210 55 K C 2.287 178.549 176.600 -0.564 0.000 1.049 55 K CA 1.687 57.629 56.287 -0.574 0.000 0.927 55 K CB -0.594 31.211 32.500 -1.158 0.000 0.713 55 K HN 0.263 nan 8.250 nan 0.000 0.443 56 L N -0.020 120.913 121.223 -0.483 0.000 2.217 56 L HA -0.038 4.302 4.340 0.000 0.000 0.211 56 L C 2.184 178.860 176.870 -0.323 0.000 1.107 56 L CA 0.980 55.563 54.840 -0.427 0.000 0.783 56 L CB -0.303 41.619 42.059 -0.228 0.000 0.919 56 L HN 0.089 nan 8.230 nan 0.000 0.442 57 S N -0.385 115.165 115.700 -0.249 0.000 2.453 57 S HA -0.096 4.374 4.470 0.000 0.000 0.231 57 S C 2.001 176.477 174.600 -0.207 0.000 1.005 57 S CA 1.253 59.331 58.200 -0.202 0.000 0.949 57 S CB -0.072 63.041 63.200 -0.145 0.000 0.774 57 S HN 0.580 nan 8.310 nan 0.000 0.510 58 S N 0.936 116.496 115.700 -0.234 0.000 2.575 58 S HA 0.258 4.728 4.470 0.000 0.000 0.215 58 S C 0.419 174.865 174.600 -0.256 0.000 0.966 58 S CA -0.368 57.705 58.200 -0.212 0.000 0.911 58 S CB -0.561 62.530 63.200 -0.181 0.000 0.780 58 S HN 0.302 nan 8.310 nan 0.000 0.514 59 L N 2.488 123.516 121.223 -0.325 0.000 2.514 59 L HA 0.196 4.536 4.340 0.000 0.000 0.280 59 L C -0.952 175.678 176.870 -0.400 0.000 1.223 59 L CA -1.240 53.358 54.840 -0.404 0.000 0.864 59 L CB -0.013 41.818 42.059 -0.381 0.000 1.118 59 L HN 0.140 nan 8.230 nan 0.000 0.494 60 P HA -0.005 nan 4.420 nan 0.000 0.245 60 P C -0.213 176.882 177.300 -0.341 0.000 1.212 60 P CA 0.315 63.176 63.100 -0.398 0.000 0.774 60 P CB 0.039 31.536 31.700 -0.338 0.000 0.999 61 F N 0.275 120.201 119.950 -0.041 0.000 2.399 61 F HA 0.295 4.822 4.527 0.000 0.000 0.342 61 F C 2.044 177.805 175.800 -0.064 0.000 1.106 61 F CA -0.280 57.699 58.000 -0.035 0.000 1.196 61 F CB 0.333 39.316 39.000 -0.027 0.000 1.163 61 F HN -0.206 nan 8.300 nan 0.000 0.547 62 Q N 0.663 120.555 119.800 0.153 0.000 2.324 62 Q HA 0.138 4.478 4.340 0.000 0.000 0.207 62 Q C -0.145 175.875 176.000 0.032 0.000 0.928 62 Q CA 0.705 56.540 55.803 0.053 0.000 0.890 62 Q CB 0.451 29.210 28.738 0.035 0.000 1.001 62 Q HN 0.501 nan 8.270 nan 0.000 0.517 63 K N 0.492 120.921 120.400 0.047 0.000 2.507 63 K HA 0.533 4.854 4.320 0.000 0.000 0.251 63 K C -1.651 174.942 176.600 -0.012 0.000 0.943 63 K CA -0.228 56.064 56.287 0.008 0.000 0.794 63 K CB 2.625 35.131 32.500 0.009 0.000 1.188 63 K HN -0.028 nan 8.250 nan 0.000 0.428 64 I N 1.200 121.745 120.570 -0.042 0.000 2.686 64 I HA 0.341 4.511 4.170 0.000 0.000 0.295 64 I C -1.848 174.268 176.117 -0.000 0.000 1.114 64 I CA -0.235 61.026 61.300 -0.066 0.000 1.038 64 I CB 1.963 39.880 38.000 -0.138 0.000 1.238 64 I HN 0.619 nan 8.210 nan 0.000 0.420 65 Q N 5.951 125.765 119.800 0.023 0.000 2.275 65 Q HA 0.749 5.089 4.340 0.000 0.000 0.266 65 Q C -1.823 174.227 176.000 0.085 0.000 1.002 65 Q CA -0.772 55.066 55.803 0.058 0.000 0.761 65 Q CB 1.958 30.719 28.738 0.037 0.000 1.255 65 Q HN 0.828 nan 8.270 nan 0.000 0.446 66 A N 2.449 125.336 122.820 0.112 0.000 2.312 66 A HA 0.756 5.076 4.320 0.000 0.000 0.326 66 A C -0.667 176.939 177.584 0.037 0.000 1.172 66 A CA -0.403 51.686 52.037 0.088 0.000 0.821 66 A CB 1.334 20.316 19.000 -0.030 0.000 1.166 66 A HN 0.700 nan 8.150 nan 0.000 0.493 67 S N 2.595 118.330 115.700 0.059 0.000 2.594 67 S HA 0.620 5.090 4.470 0.000 0.000 0.296 67 S C -0.606 173.973 174.600 -0.035 0.000 1.124 67 S CA -0.679 57.527 58.200 0.010 0.000 1.011 67 S CB 0.767 63.979 63.200 0.019 0.000 1.016 67 S HN 0.479 nan 8.310 nan 0.000 0.485 68 I N 4.024 124.565 120.570 -0.049 0.000 2.371 68 I HA 0.238 4.408 4.170 0.000 0.000 0.290 68 I C 1.216 177.291 176.117 -0.071 0.000 1.028 68 I CA -0.131 61.127 61.300 -0.070 0.000 1.345 68 I CB 0.402 38.404 38.000 0.003 0.000 1.407 68 I HN 0.801 nan 8.210 nan 0.000 0.501 69 T N 4.604 119.087 114.554 -0.119 0.000 3.010 69 T HA 0.310 4.660 4.350 0.000 0.000 0.252 69 T C 0.649 175.306 174.700 -0.072 0.000 1.047 69 T CA 0.515 62.558 62.100 -0.095 0.000 1.140 69 T CB 0.427 69.217 68.868 -0.130 0.000 0.885 69 T HN 0.754 nan 8.240 nan 0.000 0.464 70 A N 1.553 124.325 122.820 -0.080 0.000 2.589 70 A HA 0.674 4.994 4.320 0.000 0.000 0.296 70 A C -1.690 175.866 177.584 -0.046 0.000 1.062 70 A CA -0.995 51.009 52.037 -0.055 0.000 0.686 70 A CB 1.296 20.255 19.000 -0.068 0.000 1.282 70 A HN 0.283 nan 8.150 nan 0.000 0.404 71 Q N 1.430 121.209 119.800 -0.034 0.000 2.285 71 Q HA 0.683 5.023 4.340 0.000 0.000 0.269 71 Q C -1.940 173.926 176.000 -0.224 0.000 1.030 71 Q CA -0.814 54.942 55.803 -0.079 0.000 0.788 71 Q CB 2.577 31.348 28.738 0.054 0.000 1.266 71 Q HN 0.481 nan 8.270 nan 0.000 0.438 72 D N 2.527 122.713 120.400 -0.356 0.000 2.629 72 D HA 0.381 5.021 4.640 0.000 0.000 0.250 72 D C -0.941 175.072 176.300 -0.479 0.000 1.126 72 D CA -0.381 53.438 54.000 -0.303 0.000 0.852 72 D CB 1.390 42.110 40.800 -0.134 0.000 1.335 72 D HN 0.497 nan 8.370 nan 0.000 0.518 73 H N 1.341 120.473 119.070 0.104 0.000 2.529 73 H HA 0.423 4.979 4.556 0.000 0.000 0.348 73 H C -0.332 175.070 175.328 0.122 0.000 1.079 73 H CA -0.419 55.705 56.048 0.128 0.000 1.198 73 H CB 2.173 32.052 29.762 0.196 0.000 1.521 73 H HN 0.272 nan 8.280 nan 0.000 0.514 74 Q N 2.662 122.491 119.800 0.048 0.000 2.397 74 Q HA 0.353 4.693 4.340 0.000 0.000 0.275 74 Q C -2.664 173.080 176.000 -0.426 0.000 1.090 74 Q CA -2.050 53.609 55.803 -0.241 0.000 0.809 74 Q CB 3.462 32.088 28.738 -0.187 0.000 1.362 74 Q HN 0.399 nan 8.270 nan 0.000 0.431 75 P HA 0.063 nan 4.420 nan 0.000 0.277 75 P C -0.699 176.397 177.300 -0.340 0.000 1.240 75 P CA -0.154 62.579 63.100 -0.613 0.000 0.798 75 P CB 1.152 32.246 31.700 -1.010 0.000 0.979 76 T N -2.145 112.304 114.554 -0.175 0.000 2.938 76 T HA 0.493 4.843 4.350 0.000 0.000 0.285 76 T C -1.852 172.794 174.700 -0.090 0.000 1.028 76 T CA -1.940 60.093 62.100 -0.113 0.000 1.005 76 T CB 0.492 69.328 68.868 -0.053 0.000 1.157 76 T HN 0.150 nan 8.240 nan 0.000 0.550 77 P HA 0.113 nan 4.420 nan 0.000 0.229 77 P C 0.522 177.812 177.300 -0.017 0.000 1.160 77 P CA 0.698 63.773 63.100 -0.043 0.000 0.777 77 P CB 0.052 31.730 31.700 -0.037 0.000 0.814 78 D N -0.886 119.511 120.400 -0.006 0.000 2.328 78 D HA 0.072 4.712 4.640 0.000 0.000 0.221 78 D C 0.055 176.373 176.300 0.030 0.000 1.072 78 D CA 0.100 54.106 54.000 0.010 0.000 0.850 78 D CB 0.046 40.853 40.800 0.012 0.000 0.922 78 D HN -0.071 nan 8.370 nan 0.000 0.516 79 S N -0.413 115.312 115.700 0.042 0.000 3.576 79 S HA -0.148 4.323 4.470 0.000 0.000 0.294 79 S C 0.345 175.052 174.600 0.177 0.000 1.224 79 S CA -0.029 58.230 58.200 0.099 0.000 0.866 79 S CB -1.800 61.457 63.200 0.096 0.000 1.017 79 S HN 0.413 nan 8.310 nan 0.000 0.597 80 C N 0.741 120.116 119.300 0.124 0.000 2.328 80 C HA 0.768 5.229 4.460 0.000 0.000 0.378 80 C C 0.742 175.797 174.990 0.108 0.000 1.249 80 C CA -0.656 58.471 59.018 0.183 0.000 2.204 80 C CB 0.460 28.262 27.740 0.104 0.000 2.218 80 C HN 0.595 nan 8.230 nan 0.000 0.564 81 I N 1.484 122.100 120.570 0.077 0.000 2.433 81 I HA 0.500 4.671 4.170 0.000 0.000 0.292 81 I C -0.442 175.676 176.117 0.003 0.000 1.001 81 I CA -0.029 61.251 61.300 -0.033 0.000 1.119 81 I CB 1.171 39.071 38.000 -0.167 0.000 1.289 81 I HN 0.477 nan 8.210 nan 0.000 0.438 82 I N 4.924 125.499 120.570 0.007 0.000 2.406 82 I HA 0.453 4.623 4.170 0.000 0.000 0.290 82 I C -0.746 175.414 176.117 0.072 0.000 0.999 82 I CA 0.131 61.449 61.300 0.030 0.000 1.124 82 I CB 1.191 39.185 38.000 -0.009 0.000 1.289 82 I HN 0.517 nan 8.210 nan 0.000 0.441 83 S N 8.284 124.058 115.700 0.124 0.000 2.500 83 S HA 0.578 5.048 4.470 0.000 0.000 0.301 83 S C -0.699 173.937 174.600 0.060 0.000 1.092 83 S CA -0.638 57.644 58.200 0.137 0.000 1.030 83 S CB 1.854 65.284 63.200 0.384 0.000 1.031 83 S HN 0.673 nan 8.310 nan 0.000 0.483 84 M N 3.802 123.375 119.600 -0.046 0.000 2.243 84 M HA 0.608 5.088 4.480 0.000 0.000 0.324 84 M C -1.910 174.365 176.300 -0.041 0.000 1.031 84 M CA -0.542 54.719 55.300 -0.064 0.000 0.949 84 M CB 0.984 33.522 32.600 -0.102 0.000 1.615 84 M HN 0.436 nan 8.290 nan 0.000 0.430 85 V N 5.345 125.266 119.914 0.011 0.000 2.604 85 V HA 0.620 4.741 4.120 0.000 0.000 0.305 85 V C -0.822 175.215 176.094 -0.095 0.000 1.043 85 V CA -0.713 61.616 62.300 0.048 0.000 0.888 85 V CB 2.067 34.066 31.823 0.295 0.000 0.995 85 V HN 0.678 nan 8.190 nan 0.000 0.429 86 V N 3.643 123.437 119.914 -0.199 0.000 2.540 86 V HA 0.988 5.108 4.120 0.000 0.000 0.302 86 V C 0.487 176.266 176.094 -0.525 0.000 1.035 86 V CA 0.330 62.424 62.300 -0.344 0.000 0.873 86 V CB 1.385 33.078 31.823 -0.217 0.000 0.992 86 V HN 1.089 nan 8.190 nan 0.000 0.428 87 G N 3.880 112.104 108.800 -0.959 0.000 2.753 87 G HA2 0.642 4.602 3.960 0.000 0.000 0.303 87 G HA3 0.642 4.602 3.960 0.000 0.000 0.303 87 G C -1.775 172.773 174.900 -0.587 0.000 1.242 87 G CA -0.454 44.175 45.100 -0.786 0.000 0.810 87 G HN 0.496 nan 8.290 nan 0.000 0.515 88 Q N -0.971 118.739 119.800 -0.150 0.000 2.379 88 Q HA 0.628 4.968 4.340 0.000 0.000 0.278 88 Q C -1.831 174.353 176.000 0.307 0.000 1.068 88 Q CA -0.713 55.144 55.803 0.089 0.000 0.816 88 Q CB 3.082 31.832 28.738 0.020 0.000 1.387 88 Q HN 0.313 nan 8.270 nan 0.000 0.413 89 L N 2.185 123.580 121.223 0.288 0.000 2.346 89 L HA 0.522 4.862 4.340 0.000 0.000 0.276 89 L C -1.209 175.707 176.870 0.077 0.000 1.006 89 L CA -0.415 54.538 54.840 0.189 0.000 0.817 89 L CB 1.676 43.837 42.059 0.172 0.000 1.272 89 L HN 0.426 nan 8.230 nan 0.000 0.421 90 K N 3.469 123.889 120.400 0.033 0.000 2.559 90 K HA 0.837 5.158 4.320 0.000 0.000 0.249 90 K C -1.418 175.154 176.600 -0.046 0.000 0.958 90 K CA -0.199 56.091 56.287 0.006 0.000 0.901 90 K CB 1.419 33.933 32.500 0.024 0.000 1.124 90 K HN 0.595 nan 8.250 nan 0.000 0.437 91 A N 3.945 126.706 122.820 -0.097 0.000 2.330 91 A HA 0.625 4.945 4.320 0.000 0.000 0.327 91 A C -0.187 177.393 177.584 -0.007 0.000 1.155 91 A CA -0.356 51.590 52.037 -0.150 0.000 0.803 91 A CB 0.385 19.077 19.000 -0.513 0.000 1.208 91 A HN 0.919 nan 8.150 nan 0.000 0.477 92 D N 0.608 121.028 120.400 0.034 0.000 3.945 92 D HA -0.205 4.435 4.640 0.000 0.000 0.166 92 D C 0.231 176.562 176.300 0.052 0.000 0.775 92 D CA 1.945 55.983 54.000 0.064 0.000 0.954 92 D CB -0.172 40.698 40.800 0.117 0.000 0.433 92 D HN 0.641 nan 8.370 nan 0.000 0.385 93 E N 1.614 121.853 120.200 0.065 0.000 2.651 93 E HA 0.143 4.493 4.350 0.000 0.000 0.208 93 E C -0.614 176.025 176.600 0.066 0.000 0.997 93 E CA -0.071 56.362 56.400 0.055 0.000 1.020 93 E CB -0.011 29.717 29.700 0.047 0.000 1.052 93 E HN 0.292 nan 8.360 nan 0.000 0.465 94 D N 2.183 122.632 120.400 0.081 0.000 2.357 94 D HA 0.102 4.742 4.640 0.000 0.000 0.242 94 D C -1.968 174.378 176.300 0.077 0.000 1.153 94 D CA -1.125 52.932 54.000 0.095 0.000 0.918 94 D CB 0.685 41.559 40.800 0.124 0.000 1.181 94 D HN -0.003 nan 8.370 nan 0.000 0.435 95 P HA 0.118 nan 4.420 nan 0.000 0.272 95 P C 0.165 177.515 177.300 0.084 0.000 1.223 95 P CA -0.222 62.929 63.100 0.085 0.000 0.784 95 P CB 0.685 32.447 31.700 0.104 0.000 0.923 96 I N 2.210 122.823 120.570 0.072 0.000 2.741 96 I HA -0.019 4.151 4.170 0.000 0.000 0.288 96 I C 1.060 177.225 176.117 0.080 0.000 1.192 96 I CA 0.832 62.171 61.300 0.066 0.000 1.426 96 I CB -0.339 37.691 38.000 0.050 0.000 1.367 96 I HN 0.204 nan 8.210 nan 0.000 0.563 97 M N 4.593 124.250 119.600 0.094 0.000 2.508 97 M HA 0.464 4.944 4.480 0.000 0.000 0.327 97 M C 0.357 176.720 176.300 0.106 0.000 1.160 97 M CA -0.374 54.987 55.300 0.102 0.000 0.980 97 M CB 2.061 34.741 32.600 0.133 0.000 1.693 97 M HN 0.628 nan 8.290 nan 0.000 0.452 98 G N 1.495 110.316 108.800 0.037 0.000 2.448 98 G HA2 0.656 4.616 3.960 0.000 0.000 0.285 98 G HA3 0.656 4.616 3.960 0.000 0.000 0.285 98 G C -1.248 173.653 174.900 0.002 0.000 1.176 98 G CA -0.319 44.758 45.100 -0.037 0.000 0.852 98 G HN 0.698 nan 8.290 nan 0.000 0.530 99 F N -0.506 119.338 119.950 -0.177 0.000 2.664 99 F HA 0.751 5.278 4.527 0.000 0.000 0.317 99 F C -0.534 175.123 175.800 -0.238 0.000 1.108 99 F CA -1.523 56.282 58.000 -0.326 0.000 0.957 99 F CB 1.381 40.128 39.000 -0.421 0.000 1.365 99 F HN 0.785 nan 8.300 nan 0.000 0.475 100 H N -0.285 118.632 119.070 -0.255 0.000 2.768 100 H HA 0.741 5.297 4.556 0.000 0.000 0.371 100 H C -1.825 173.449 175.328 -0.090 0.000 1.151 100 H CA -1.018 54.893 56.048 -0.228 0.000 1.165 100 H CB 2.612 32.245 29.762 -0.215 0.000 1.722 100 H HN 0.907 nan 8.280 nan 0.000 0.543 101 Q N 2.812 122.639 119.800 0.045 0.000 2.377 101 Q HA 0.354 4.694 4.340 0.000 0.000 0.279 101 Q C -1.825 174.015 176.000 -0.268 0.000 1.049 101 Q CA -1.167 54.599 55.803 -0.063 0.000 0.825 101 Q CB 2.865 31.724 28.738 0.202 0.000 1.401 101 Q HN 0.703 nan 8.270 nan 0.000 0.404 102 M N 3.458 122.795 119.600 -0.438 0.000 2.457 102 M HA 0.590 5.070 4.480 0.000 0.000 0.300 102 M C -2.207 173.760 176.300 -0.555 0.000 1.141 102 M CA -0.421 54.666 55.300 -0.354 0.000 0.901 102 M CB 1.424 33.878 32.600 -0.242 0.000 1.687 102 M HN 0.654 nan 8.290 nan 0.000 0.449 103 F N 4.322 124.277 119.950 0.009 0.000 2.556 103 F HA 0.658 5.185 4.527 0.000 0.000 0.314 103 F C -0.927 174.850 175.800 -0.038 0.000 1.106 103 F CA -0.887 57.109 58.000 -0.007 0.000 0.911 103 F CB 1.797 40.786 39.000 -0.018 0.000 1.190 103 F HN 0.486 nan 8.300 nan 0.000 0.448 104 L N 4.690 126.002 121.223 0.149 0.000 2.319 104 L HA 0.660 5.000 4.340 0.000 0.000 0.281 104 L C -1.426 175.467 176.870 0.037 0.000 1.005 104 L CA -0.418 54.467 54.840 0.075 0.000 0.828 104 L CB 1.030 43.129 42.059 0.066 0.000 1.227 104 L HN 0.532 nan 8.230 nan 0.000 0.415 105 L N 5.015 126.243 121.223 0.008 0.000 2.329 105 L HA 0.634 4.974 4.340 0.000 0.000 0.279 105 L C -0.421 176.607 176.870 0.262 0.000 1.014 105 L CA -0.720 54.134 54.840 0.023 0.000 0.814 105 L CB 1.789 43.767 42.059 -0.134 0.000 1.257 105 L HN 0.574 nan 8.230 nan 0.000 0.424 106 K N 2.065 122.614 120.400 0.249 0.000 2.468 106 K HA 0.291 4.611 4.320 0.000 0.000 0.252 106 K C -1.112 175.393 176.600 -0.158 0.000 0.932 106 K CA -0.719 55.649 56.287 0.135 0.000 0.794 106 K CB 2.054 34.583 32.500 0.048 0.000 1.241 106 K HN 0.542 nan 8.250 nan 0.000 0.428 107 N N 4.001 122.313 118.700 -0.647 0.000 2.401 107 N HA 0.249 4.989 4.740 0.000 0.000 0.255 107 N C -1.228 174.005 175.510 -0.463 0.000 1.110 107 N CA -0.151 52.288 53.050 -1.018 0.000 0.949 107 N CB 0.329 37.900 38.487 -1.528 0.000 1.110 107 N HN 0.418 nan 8.380 nan 0.000 0.490 108 I N 3.179 123.558 120.570 -0.318 0.000 2.466 108 I HA 0.263 4.433 4.170 0.000 0.000 0.279 108 I C -0.476 175.551 176.117 -0.150 0.000 1.033 108 I CA -0.716 60.480 61.300 -0.174 0.000 1.123 108 I CB 1.072 39.018 38.000 -0.090 0.000 1.237 108 I HN 0.609 nan 8.210 nan 0.000 0.460 109 N N 4.803 123.417 118.700 -0.143 0.000 2.814 109 N HA -0.204 4.536 4.740 0.000 0.000 0.247 109 N C 0.276 175.722 175.510 -0.107 0.000 1.089 109 N CA 1.201 54.190 53.050 -0.101 0.000 0.682 109 N CB -0.808 37.643 38.487 -0.060 0.000 0.970 109 N HN 0.938 nan 8.380 nan 0.000 0.554 110 D N -2.932 117.373 120.400 -0.159 0.000 2.876 110 D HA -0.187 4.453 4.640 0.000 0.000 0.196 110 D C -0.262 175.958 176.300 -0.134 0.000 1.014 110 D CA 1.650 55.569 54.000 -0.135 0.000 1.012 110 D CB -1.152 39.611 40.800 -0.063 0.000 1.080 110 D HN 0.769 nan 8.370 nan 0.000 0.438 111 A N -0.076 122.641 122.820 -0.171 0.000 2.343 111 A HA 0.589 4.909 4.320 0.000 0.000 0.316 111 A C -0.868 176.603 177.584 -0.187 0.000 1.104 111 A CA -0.517 51.471 52.037 -0.081 0.000 0.768 111 A CB 0.713 19.708 19.000 -0.009 0.000 1.213 111 A HN 0.153 nan 8.150 nan 0.000 0.456 112 W N 2.720 124.022 121.300 0.003 0.000 2.358 112 W HA 0.460 5.120 4.660 0.001 0.000 0.307 112 W C 0.311 176.812 176.519 -0.031 0.000 1.203 112 W CA -0.130 57.197 57.345 -0.030 0.000 1.279 112 W CB 1.448 30.885 29.460 -0.040 0.000 1.264 112 W HN 0.659 nan 8.180 nan 0.000 0.474 113 V N 1.530 121.520 119.914 0.126 0.000 2.919 113 V HA 0.548 4.668 4.120 0.000 0.000 0.316 113 V C -0.463 175.642 176.094 0.019 0.000 1.077 113 V CA -1.660 60.691 62.300 0.086 0.000 0.977 113 V CB 1.335 33.204 31.823 0.076 0.000 1.039 113 V HN 0.527 nan 8.190 nan 0.000 0.441 114 C N 3.760 123.071 119.300 0.020 0.000 2.265 114 C HA 0.592 5.052 4.460 0.000 0.000 0.332 114 C C 1.862 176.980 174.990 0.214 0.000 1.248 114 C CA 0.565 59.611 59.018 0.047 0.000 1.727 114 C CB -0.112 27.692 27.740 0.108 0.000 2.348 114 C HN 1.204 nan 8.230 nan 0.000 0.519 115 T N 2.053 116.706 114.554 0.165 0.000 3.009 115 T HA 0.144 4.495 4.350 0.000 0.000 0.258 115 T C 0.494 175.312 174.700 0.197 0.000 1.063 115 T CA 0.601 62.805 62.100 0.173 0.000 1.139 115 T CB -0.083 68.851 68.868 0.110 0.000 0.890 115 T HN 0.737 nan 8.240 nan 0.000 0.471 116 N N 1.651 120.466 118.700 0.192 0.000 2.371 116 N HA 0.419 5.159 4.740 0.000 0.000 0.291 116 N C -2.238 173.387 175.510 0.191 0.000 1.053 116 N CA -0.368 52.781 53.050 0.166 0.000 0.870 116 N CB 2.427 40.973 38.487 0.098 0.000 1.503 116 N HN 0.237 nan 8.380 nan 0.000 0.485 117 D N 2.625 123.139 120.400 0.190 0.000 2.788 117 D HA 0.428 5.068 4.640 0.000 0.000 0.247 117 D C -1.129 175.225 176.300 0.089 0.000 1.236 117 D CA -0.189 53.890 54.000 0.132 0.000 0.898 117 D CB 1.366 42.386 40.800 0.367 0.000 1.401 117 D HN 0.358 nan 8.370 nan 0.000 0.549 118 M N 3.398 122.979 119.600 -0.032 0.000 2.326 118 M HA 0.453 4.933 4.480 0.000 0.000 0.306 118 M C -1.256 175.053 176.300 0.016 0.000 1.054 118 M CA -1.020 54.291 55.300 0.019 0.000 0.922 118 M CB 2.616 35.192 32.600 -0.041 0.000 1.632 118 M HN 0.344 nan 8.290 nan 0.000 0.436 119 F N 2.774 122.671 119.950 -0.089 0.000 2.556 119 F HA 0.743 5.270 4.527 0.000 0.000 0.314 119 F C -1.048 174.628 175.800 -0.205 0.000 1.106 119 F CA -0.447 57.432 58.000 -0.202 0.000 0.911 119 F CB 1.529 40.236 39.000 -0.489 0.000 1.190 119 F HN 0.597 nan 8.300 nan 0.000 0.448 120 R N 6.640 126.759 120.500 -0.634 0.000 2.535 120 R HA 0.510 4.850 4.340 0.000 0.000 0.274 120 R C -1.970 173.930 176.300 -0.666 0.000 1.090 120 R CA -0.693 55.126 56.100 -0.470 0.000 0.930 120 R CB 1.539 31.776 30.300 -0.105 0.000 1.223 120 R HN 0.818 nan 8.270 nan 0.000 0.441 121 L N 3.049 123.995 121.223 -0.461 0.000 2.397 121 L HA 0.429 4.769 4.340 0.000 0.000 0.271 121 L C 0.481 177.230 176.870 -0.201 0.000 1.148 121 L CA -0.391 54.296 54.840 -0.255 0.000 0.825 121 L CB 1.379 43.424 42.059 -0.023 0.000 1.117 121 L HN 0.718 nan 8.230 nan 0.000 0.456 122 A N 5.050 127.769 122.820 -0.169 0.000 2.354 122 A HA 0.508 4.828 4.320 0.000 0.000 0.281 122 A C -0.259 177.279 177.584 -0.077 0.000 1.174 122 A CA -0.461 51.475 52.037 -0.167 0.000 0.828 122 A CB -0.037 18.858 19.000 -0.175 0.000 1.099 122 A HN 0.621 nan 8.150 nan 0.000 0.516 123 L N 2.295 123.483 121.223 -0.058 0.000 2.371 123 L HA 0.238 4.578 4.340 0.000 0.000 0.272 123 L C 0.668 177.537 176.870 -0.001 0.000 1.124 123 L CA -0.489 54.358 54.840 0.011 0.000 0.816 123 L CB 0.743 42.821 42.059 0.032 0.000 1.129 123 L HN 0.856 nan 8.230 nan 0.000 0.448 124 H N 2.634 121.654 119.070 -0.083 0.000 2.803 124 H HA 0.072 4.628 4.556 0.000 0.000 0.330 124 H C -0.213 174.944 175.328 -0.284 0.000 1.057 124 H CA -0.874 55.027 56.048 -0.244 0.000 1.458 124 H CB 0.572 30.109 29.762 -0.376 0.000 1.470 124 H HN 0.587 nan 8.280 nan 0.000 0.560 125 N N 5.202 123.834 118.700 -0.113 0.000 2.401 125 N HA 0.099 4.839 4.740 0.000 0.000 0.255 125 N C -1.316 174.171 175.510 -0.040 0.000 1.110 125 N CA -0.180 52.845 53.050 -0.042 0.000 0.949 125 N CB 0.189 38.642 38.487 -0.056 0.000 1.110 125 N HN 0.234 nan 8.380 nan 0.000 0.490 126 F N 0.000 120.026 119.950 0.126 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 58.044 58.000 0.073 0.000 1.383 126 F CB 0.000 39.003 39.000 0.005 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574