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 1ar0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDKPIWEQIG SSFIQHYYQL FDNDRTQLGA IYIDASCLTW KGQQFQGKAA DATA SEQUENCE IVEKLSSLPF QKIQHSITAQ 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 0.000 174.868 174.900 -0.053 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 3 D N -0.862 119.499 120.400 -0.065 0.000 5.161 3 D HA -0.092 4.548 4.640 0.000 0.000 0.143 3 D C 0.025 176.261 176.300 -0.107 0.000 0.573 3 D CA 0.334 54.292 54.000 -0.070 0.000 1.022 3 D CB -0.633 40.132 40.800 -0.059 0.000 0.813 3 D HN 0.211 nan 8.370 nan 0.000 0.583 4 K N 1.952 122.274 120.400 -0.129 0.000 2.312 4 K HA 0.435 4.755 4.320 0.000 0.000 0.287 4 K C -2.434 173.984 176.600 -0.303 0.000 1.062 4 K CA -1.392 54.783 56.287 -0.187 0.000 0.934 4 K CB 0.994 33.403 32.500 -0.152 0.000 1.027 4 K HN 0.027 nan 8.250 nan 0.000 0.478 5 P HA -0.085 nan 4.420 nan 0.000 0.267 5 P C 0.731 177.542 177.300 -0.816 0.000 1.200 5 P CA 0.048 62.631 63.100 -0.861 0.000 0.772 5 P CB 0.564 31.323 31.700 -1.569 0.000 0.855 6 I N 1.402 121.578 120.570 -0.657 0.000 2.361 6 I HA -0.207 3.963 4.170 0.000 0.000 0.251 6 I C 1.571 177.514 176.117 -0.290 0.000 1.133 6 I CA 1.285 62.380 61.300 -0.341 0.000 1.413 6 I CB -0.169 37.754 38.000 -0.129 0.000 1.073 6 I HN 0.479 nan 8.210 nan 0.000 0.424 7 W N 1.184 122.388 121.300 -0.160 0.000 2.402 7 W HA -0.070 4.590 4.660 0.000 0.000 0.286 7 W C 1.918 178.297 176.519 -0.233 0.000 1.221 7 W CA 0.671 57.882 57.345 -0.224 0.000 1.257 7 W CB -1.007 28.380 29.460 -0.123 0.000 1.120 7 W HN -0.003 nan 8.180 nan 0.000 0.551 8 E N 0.919 120.940 120.200 -0.299 0.000 2.072 8 E HA -0.200 4.150 4.350 0.000 0.000 0.190 8 E C 2.155 178.575 176.600 -0.300 0.000 0.982 8 E CA 1.576 57.843 56.400 -0.222 0.000 0.803 8 E CB -0.442 29.150 29.700 -0.180 0.000 0.755 8 E HN 0.566 nan 8.360 nan 0.000 0.453 9 Q N 0.478 120.107 119.800 -0.284 0.000 2.020 9 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 9 Q C 2.387 178.243 176.000 -0.241 0.000 0.982 9 Q CA 1.231 56.900 55.803 -0.223 0.000 0.838 9 Q CB -0.164 28.456 28.738 -0.198 0.000 0.899 9 Q HN 0.286 nan 8.270 nan 0.000 0.423 10 I N 0.415 120.798 120.570 -0.311 0.000 2.202 10 I HA -0.187 3.984 4.170 0.000 0.000 0.242 10 I C 2.407 178.324 176.117 -0.334 0.000 1.091 10 I CA 1.118 62.189 61.300 -0.383 0.000 1.368 10 I CB -0.754 36.803 38.000 -0.740 0.000 1.058 10 I HN 0.276 nan 8.210 nan 0.000 0.410 11 G N 0.075 108.623 108.800 -0.420 0.000 2.514 11 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 11 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 11 G C 1.771 176.456 174.900 -0.358 0.000 1.198 11 G CA 1.173 45.998 45.100 -0.458 0.000 0.780 11 G HN 0.339 nan 8.290 nan 0.000 0.565 12 S N 0.669 116.078 115.700 -0.485 0.000 2.365 12 S HA -0.212 4.258 4.470 0.000 0.000 0.225 12 S C 2.804 177.391 174.600 -0.022 0.000 1.039 12 S CA 2.115 60.243 58.200 -0.120 0.000 1.033 12 S CB -0.407 62.747 63.200 -0.078 0.000 0.887 12 S HN 0.701 nan 8.310 nan 0.000 0.447 13 S N 0.716 116.382 115.700 -0.056 0.000 2.406 13 S HA -0.054 4.416 4.470 0.000 0.000 0.228 13 S C 1.661 176.271 174.600 0.016 0.000 1.020 13 S CA 0.743 58.933 58.200 -0.017 0.000 0.965 13 S CB -0.717 62.459 63.200 -0.040 0.000 0.798 13 S HN 0.465 nan 8.310 nan 0.000 0.488 14 F N 2.766 122.651 119.950 -0.108 0.000 2.046 14 F HA -0.075 4.452 4.527 0.000 0.000 0.297 14 F C 1.937 177.664 175.800 -0.122 0.000 1.123 14 F CA 1.343 59.278 58.000 -0.107 0.000 1.199 14 F CB -0.505 38.378 39.000 -0.195 0.000 0.972 14 F HN 0.097 nan 8.300 nan 0.000 0.474 15 I N 0.984 121.510 120.570 -0.073 0.000 2.113 15 I HA -0.380 3.790 4.170 0.000 0.000 0.242 15 I C 2.561 178.669 176.117 -0.015 0.000 1.064 15 I CA 1.893 63.150 61.300 -0.071 0.000 1.320 15 I CB -1.789 36.364 38.000 0.254 0.000 1.028 15 I HN 0.415 nan 8.210 nan 0.000 0.406 16 Q N -0.219 119.620 119.800 0.065 0.000 2.030 16 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 16 Q C 2.530 178.548 176.000 0.029 0.000 0.986 16 Q CA 2.006 57.865 55.803 0.094 0.000 0.843 16 Q CB -0.406 28.381 28.738 0.082 0.000 0.904 16 Q HN 0.631 nan 8.270 nan 0.000 0.420 17 H N -0.945 118.028 119.070 -0.162 0.000 2.321 17 H HA -0.197 4.359 4.556 0.000 0.000 0.300 17 H C 1.998 177.145 175.328 -0.301 0.000 1.087 17 H CA 1.755 57.678 56.048 -0.209 0.000 1.319 17 H CB -0.251 29.377 29.762 -0.223 0.000 1.379 17 H HN 0.453 nan 8.280 nan 0.000 0.501 18 Y N 0.892 120.724 120.300 -0.779 0.000 2.097 18 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 18 Y C 2.065 177.654 175.900 -0.519 0.000 1.152 18 Y CA 2.209 59.803 58.100 -0.843 0.000 1.136 18 Y CB -0.782 36.957 38.460 -1.202 0.000 0.975 18 Y HN 0.175 nan 8.280 nan 0.000 0.498 19 Y N 0.028 120.265 120.300 -0.106 0.000 2.352 19 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 19 Y C 2.611 178.459 175.900 -0.087 0.000 1.136 19 Y CA 1.405 59.428 58.100 -0.128 0.000 1.227 19 Y CB -0.891 37.534 38.460 -0.058 0.000 0.991 19 Y HN 0.233 nan 8.280 nan 0.000 0.545 20 Q N -0.336 119.468 119.800 0.007 0.000 2.050 20 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 20 Q C 2.064 178.009 176.000 -0.092 0.000 0.980 20 Q CA 1.336 57.129 55.803 -0.017 0.000 0.840 20 Q CB -0.379 28.339 28.738 -0.033 0.000 0.898 20 Q HN 0.323 nan 8.270 nan 0.000 0.424 21 L N -0.801 120.267 121.223 -0.258 0.000 1.994 21 L HA -0.116 4.224 4.340 0.000 0.000 0.208 21 L C 1.949 178.679 176.870 -0.235 0.000 1.071 21 L CA 1.604 56.262 54.840 -0.304 0.000 0.745 21 L CB -0.946 40.811 42.059 -0.503 0.000 0.892 21 L HN 0.260 nan 8.230 nan 0.000 0.431 22 F N 0.870 120.570 119.950 -0.416 0.000 2.065 22 F HA -0.292 4.235 4.527 0.000 0.000 0.298 22 F C 2.201 177.963 175.800 -0.063 0.000 1.112 22 F CA 2.051 59.879 58.000 -0.287 0.000 1.212 22 F CB -0.335 38.444 39.000 -0.367 0.000 0.975 22 F HN 0.234 nan 8.300 nan 0.000 0.476 23 D N -1.039 119.527 120.400 0.277 0.000 2.317 23 D HA -0.072 4.568 4.640 0.000 0.000 0.211 23 D C 1.703 178.061 176.300 0.097 0.000 0.966 23 D CA 0.699 54.833 54.000 0.223 0.000 0.876 23 D CB -0.236 40.692 40.800 0.213 0.000 0.927 23 D HN 0.423 nan 8.370 nan 0.000 0.519 24 N N -0.305 118.414 118.700 0.031 0.000 2.571 24 N HA -0.027 4.713 4.740 0.000 0.000 0.195 24 N C -0.406 175.086 175.510 -0.031 0.000 1.040 24 N CA 0.363 53.413 53.050 0.001 0.000 0.890 24 N CB 1.226 39.708 38.487 -0.008 0.000 1.233 24 N HN 0.007 nan 8.380 nan 0.000 0.435 25 D N 0.223 120.577 120.400 -0.076 0.000 2.312 25 D HA 0.063 4.703 4.640 0.000 0.000 0.229 25 D C 0.147 176.343 176.300 -0.173 0.000 1.337 25 D CA -0.325 53.614 54.000 -0.101 0.000 0.964 25 D CB 0.658 41.412 40.800 -0.076 0.000 1.456 25 D HN 0.079 nan 8.370 nan 0.000 0.547 26 R N 1.467 121.824 120.500 -0.239 0.000 2.319 26 R HA 0.041 4.381 4.340 0.000 0.000 0.204 26 R C 0.796 176.915 176.300 -0.302 0.000 0.954 26 R CA 0.850 56.718 56.100 -0.386 0.000 1.066 26 R CB -0.504 29.389 30.300 -0.678 0.000 0.991 26 R HN 0.283 nan 8.270 nan 0.000 0.486 27 T N -2.857 111.579 114.554 -0.197 0.000 3.088 27 T HA 0.018 4.368 4.350 0.000 0.000 0.259 27 T C 1.471 176.107 174.700 -0.106 0.000 1.122 27 T CA 0.337 62.353 62.100 -0.140 0.000 1.095 27 T CB 0.173 68.978 68.868 -0.105 0.000 0.930 27 T HN 0.344 nan 8.240 nan 0.000 0.508 28 Q N -0.263 119.466 119.800 -0.118 0.000 2.360 28 Q HA 0.310 4.650 4.340 0.000 0.000 0.202 28 Q C 1.210 177.147 176.000 -0.105 0.000 0.915 28 Q CA -0.221 55.526 55.803 -0.093 0.000 0.943 28 Q CB 0.072 28.754 28.738 -0.095 0.000 1.064 28 Q HN 0.301 nan 8.270 nan 0.000 0.511 29 L N -0.369 120.778 121.223 -0.127 0.000 2.395 29 L HA 0.048 4.388 4.340 0.000 0.000 0.218 29 L C 2.041 178.955 176.870 0.073 0.000 1.130 29 L CA 1.152 55.936 54.840 -0.094 0.000 0.826 29 L CB -0.707 41.270 42.059 -0.136 0.000 0.941 29 L HN 0.213 nan 8.230 nan 0.000 0.451 30 G N -1.043 107.813 108.800 0.093 0.000 2.462 30 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 30 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 30 G C 1.667 176.645 174.900 0.130 0.000 1.121 30 G CA 0.734 45.927 45.100 0.154 0.000 0.758 30 G HN 0.493 nan 8.290 nan 0.000 0.559 31 A N 1.068 123.931 122.820 0.072 0.000 2.019 31 A HA 0.019 4.339 4.320 0.000 0.000 0.219 31 A C 2.275 179.906 177.584 0.079 0.000 1.164 31 A CA 1.560 53.640 52.037 0.071 0.000 0.644 31 A CB -0.319 18.720 19.000 0.065 0.000 0.805 31 A HN 0.825 nan 8.150 nan 0.000 0.449 32 I N -5.128 115.460 120.570 0.031 0.000 3.728 32 I HA 0.266 4.436 4.170 0.000 0.000 0.307 32 I C 0.164 176.241 176.117 -0.066 0.000 1.276 32 I CA -0.161 61.151 61.300 0.021 0.000 1.285 32 I CB -0.219 37.810 38.000 0.049 0.000 1.038 32 I HN 0.125 nan 8.210 nan 0.000 0.445 33 Y N 1.720 122.122 120.300 0.171 0.000 2.534 33 Y HA 0.729 5.279 4.550 0.000 0.000 0.329 33 Y C 0.444 176.402 175.900 0.097 0.000 1.154 33 Y CA -1.459 56.727 58.100 0.144 0.000 1.192 33 Y CB 1.069 39.610 38.460 0.135 0.000 1.275 33 Y HN -0.015 nan 8.280 nan 0.000 0.491 34 I N -2.580 118.154 120.570 0.273 0.000 3.522 34 I HA 0.494 4.664 4.170 0.000 0.000 0.292 34 I C 0.226 176.422 176.117 0.131 0.000 1.147 34 I CA -0.878 60.515 61.300 0.155 0.000 1.032 34 I CB 1.513 39.576 38.000 0.104 0.000 1.337 34 I HN 0.441 nan 8.210 nan 0.000 0.496 35 D N 1.014 121.465 120.400 0.085 0.000 2.224 35 D HA -0.038 4.603 4.640 0.000 0.000 0.205 35 D C 1.748 178.084 176.300 0.060 0.000 0.965 35 D CA 1.475 55.513 54.000 0.063 0.000 0.852 35 D CB 0.276 41.103 40.800 0.045 0.000 0.947 35 D HN 0.679 nan 8.370 nan 0.000 0.494 36 A N 0.736 123.595 122.820 0.065 0.000 2.251 36 A HA 0.110 4.430 4.320 0.000 0.000 0.209 36 A C 1.177 178.810 177.584 0.082 0.000 1.187 36 A CA -0.072 52.002 52.037 0.062 0.000 0.823 36 A CB 0.131 19.163 19.000 0.054 0.000 0.846 36 A HN -0.052 nan 8.150 nan 0.000 0.486 37 S N -0.862 114.903 115.700 0.109 0.000 2.576 37 S HA 0.289 4.759 4.470 0.000 0.000 0.272 37 S C -0.124 174.531 174.600 0.092 0.000 1.352 37 S CA 0.104 58.391 58.200 0.144 0.000 1.021 37 S CB 0.464 63.808 63.200 0.240 0.000 0.887 37 S HN 0.451 nan 8.310 nan 0.000 0.542 38 C N 2.738 122.108 119.300 0.116 0.000 2.481 38 C HA 0.651 5.111 4.460 0.000 0.000 0.324 38 C C -0.595 174.479 174.990 0.140 0.000 1.170 38 C CA -0.705 58.378 59.018 0.108 0.000 1.361 38 C CB 0.656 28.458 27.740 0.103 0.000 1.977 38 C HN 0.785 nan 8.230 nan 0.000 0.459 39 L N 3.736 125.057 121.223 0.164 0.000 2.362 39 L HA 0.715 5.055 4.340 0.000 0.000 0.275 39 L C -0.180 176.904 176.870 0.356 0.000 0.998 39 L CA 0.459 55.446 54.840 0.244 0.000 0.820 39 L CB 1.907 44.073 42.059 0.179 0.000 1.270 39 L HN 0.695 nan 8.230 nan 0.000 0.415 40 T N 5.061 119.823 114.554 0.346 0.000 2.809 40 T HA 0.261 4.611 4.350 0.000 0.000 0.296 40 T C -1.315 173.668 174.700 0.470 0.000 1.015 40 T CA -0.049 62.261 62.100 0.351 0.000 0.954 40 T CB 0.447 69.438 68.868 0.206 0.000 0.950 40 T HN 0.564 nan 8.240 nan 0.000 0.450 41 W N 4.631 126.155 121.300 0.374 0.000 2.299 41 W HA 0.306 4.966 4.660 -0.000 0.000 0.319 41 W C -0.315 176.424 176.519 0.368 0.000 1.008 41 W CA -0.971 56.614 57.345 0.399 0.000 1.384 41 W CB 0.251 29.901 29.460 0.317 0.000 1.220 41 W HN 0.782 nan 8.180 nan 0.000 0.402 42 K N 3.773 124.225 120.400 0.086 0.000 3.148 42 K HA -0.226 4.094 4.320 0.000 0.000 0.267 42 K C 0.891 177.572 176.600 0.135 0.000 0.996 42 K CA 1.044 57.369 56.287 0.062 0.000 0.737 42 K CB -1.384 31.173 32.500 0.094 0.000 1.308 42 K HN 0.962 nan 8.250 nan 0.000 0.470 43 G N -0.131 108.749 108.800 0.133 0.000 2.205 43 G HA2 -0.386 3.574 3.960 0.000 0.000 0.261 43 G HA3 -0.386 3.574 3.960 0.000 0.000 0.261 43 G C -0.082 174.889 174.900 0.119 0.000 0.980 43 G CA 0.639 45.804 45.100 0.109 0.000 0.632 43 G HN 0.483 nan 8.290 nan 0.000 0.533 44 Q N 0.509 120.419 119.800 0.184 0.000 2.314 44 Q HA 0.554 4.894 4.340 0.000 0.000 0.259 44 Q C 0.022 176.051 176.000 0.048 0.000 0.951 44 Q CA -0.523 55.331 55.803 0.084 0.000 0.909 44 Q CB 0.678 29.501 28.738 0.143 0.000 1.236 44 Q HN 0.434 nan 8.270 nan 0.000 0.444 45 Q N 3.675 123.411 119.800 -0.107 0.000 2.279 45 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 45 Q C -1.502 174.315 176.000 -0.306 0.000 0.937 45 Q CA -0.279 55.483 55.803 -0.068 0.000 0.933 45 Q CB 0.595 29.315 28.738 -0.030 0.000 1.189 45 Q HN 0.528 nan 8.270 nan 0.000 0.417 46 F N 2.555 122.541 119.950 0.060 0.000 2.426 46 F HA 0.322 4.849 4.527 0.000 0.000 0.348 46 F C 0.074 175.877 175.800 0.006 0.000 1.124 46 F CA -0.639 57.375 58.000 0.023 0.000 1.008 46 F CB 1.645 40.647 39.000 0.003 0.000 1.139 46 F HN 0.352 nan 8.300 nan 0.000 0.452 47 Q N 2.427 122.296 119.800 0.115 0.000 2.325 47 Q HA 0.619 4.959 4.340 0.000 0.000 0.262 47 Q C -0.006 176.032 176.000 0.062 0.000 0.968 47 Q CA -0.719 55.128 55.803 0.073 0.000 0.877 47 Q CB 2.051 30.813 28.738 0.039 0.000 1.253 47 Q HN 0.981 nan 8.270 nan 0.000 0.448 48 G N 1.949 110.777 108.800 0.046 0.000 2.697 48 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 48 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 48 G C 0.086 174.986 174.900 0.000 0.000 1.179 48 G CA -0.272 44.847 45.100 0.032 0.000 0.765 48 G HN 0.662 nan 8.290 nan 0.000 0.649 49 K N 0.743 121.149 120.400 0.011 0.000 2.020 49 K HA -0.081 4.239 4.320 0.000 0.000 0.212 49 K C 2.937 179.523 176.600 -0.023 0.000 1.050 49 K CA 2.660 58.948 56.287 0.001 0.000 0.929 49 K CB -0.312 32.228 32.500 0.067 0.000 0.714 49 K HN 1.101 nan 8.250 nan 0.000 0.443 50 A N 0.777 123.595 122.820 -0.003 0.000 1.902 50 A HA -0.101 4.219 4.320 0.000 0.000 0.217 50 A C 2.287 179.857 177.584 -0.023 0.000 1.181 50 A CA 1.939 53.969 52.037 -0.011 0.000 0.623 50 A CB -0.751 18.250 19.000 0.002 0.000 0.818 50 A HN 0.507 nan 8.150 nan 0.000 0.443 51 A N -0.422 122.400 122.820 0.004 0.000 2.015 51 A HA 0.028 4.348 4.320 0.000 0.000 0.219 51 A C 2.066 179.624 177.584 -0.043 0.000 1.163 51 A CA 1.312 53.376 52.037 0.045 0.000 0.646 51 A CB -0.516 18.572 19.000 0.146 0.000 0.806 51 A HN 0.504 nan 8.150 nan 0.000 0.448 52 I N -0.693 119.800 120.570 -0.128 0.000 2.233 52 I HA -0.167 4.003 4.170 0.000 0.000 0.243 52 I C 2.272 178.196 176.117 -0.320 0.000 1.093 52 I CA 0.916 62.035 61.300 -0.302 0.000 1.380 52 I CB -0.250 37.472 38.000 -0.462 0.000 1.067 52 I HN 0.131 nan 8.210 nan 0.000 0.413 53 V N 0.824 120.614 119.914 -0.207 0.000 2.427 53 V HA -0.265 3.855 4.120 0.000 0.000 0.248 53 V C 2.521 178.497 176.094 -0.197 0.000 1.051 53 V CA 1.969 64.171 62.300 -0.164 0.000 1.048 53 V CB -0.692 31.085 31.823 -0.076 0.000 0.666 53 V HN 0.508 nan 8.190 nan 0.000 0.456 54 E N 0.813 120.910 120.200 -0.172 0.000 2.077 54 E HA -0.312 4.038 4.350 0.000 0.000 0.193 54 E C 2.245 178.697 176.600 -0.247 0.000 0.989 54 E CA 1.741 58.042 56.400 -0.164 0.000 0.800 54 E CB -0.042 29.601 29.700 -0.094 0.000 0.746 54 E HN 0.464 nan 8.360 nan 0.000 0.452 55 K N 1.045 121.220 120.400 -0.375 0.000 2.032 55 K HA -0.128 4.192 4.320 0.000 0.000 0.209 55 K C 2.250 178.501 176.600 -0.582 0.000 1.048 55 K CA 1.541 57.481 56.287 -0.578 0.000 0.927 55 K CB -0.600 31.171 32.500 -1.215 0.000 0.712 55 K HN 0.228 nan 8.250 nan 0.000 0.441 56 L N 0.230 121.114 121.223 -0.565 0.000 2.141 56 L HA -0.073 4.267 4.340 0.000 0.000 0.209 56 L C 2.187 178.792 176.870 -0.443 0.000 1.094 56 L CA 1.136 55.635 54.840 -0.568 0.000 0.763 56 L CB -0.321 41.422 42.059 -0.527 0.000 0.908 56 L HN 0.110 nan 8.230 nan 0.000 0.437 57 S N -0.434 115.066 115.700 -0.335 0.000 2.406 57 S HA -0.114 4.356 4.470 0.000 0.000 0.228 57 S C 2.074 176.543 174.600 -0.219 0.000 1.020 57 S CA 1.286 59.336 58.200 -0.250 0.000 0.965 57 S CB -0.120 62.966 63.200 -0.189 0.000 0.798 57 S HN 0.590 nan 8.310 nan 0.000 0.488 58 S N 1.202 116.761 115.700 -0.235 0.000 2.603 58 S HA 0.196 4.667 4.470 0.000 0.000 0.220 58 S C 0.522 174.977 174.600 -0.242 0.000 0.967 58 S CA -0.265 57.814 58.200 -0.203 0.000 0.920 58 S CB -0.690 62.407 63.200 -0.173 0.000 0.773 58 S HN 0.322 nan 8.310 nan 0.000 0.529 59 L N 2.331 123.365 121.223 -0.315 0.000 2.506 59 L HA 0.186 4.526 4.340 0.000 0.000 0.281 59 L C -1.199 175.411 176.870 -0.433 0.000 1.228 59 L CA -1.222 53.368 54.840 -0.417 0.000 0.850 59 L CB -0.114 41.681 42.059 -0.440 0.000 1.110 59 L HN 0.123 nan 8.230 nan 0.000 0.496 60 P HA 0.050 nan 4.420 nan 0.000 0.255 60 P C -0.461 176.661 177.300 -0.296 0.000 1.357 60 P CA 0.188 63.070 63.100 -0.364 0.000 0.839 60 P CB -0.079 31.471 31.700 -0.251 0.000 1.356 61 F N -0.223 119.744 119.950 0.029 0.000 2.377 61 F HA 0.387 4.914 4.527 0.000 0.000 0.328 61 F C 1.986 177.796 175.800 0.016 0.000 1.094 61 F CA -0.601 57.419 58.000 0.034 0.000 1.093 61 F CB 0.401 39.435 39.000 0.056 0.000 1.214 61 F HN -0.238 nan 8.300 nan 0.000 0.518 62 Q N 0.338 120.271 119.800 0.221 0.000 2.324 62 Q HA 0.172 4.512 4.340 0.000 0.000 0.207 62 Q C -0.197 175.871 176.000 0.113 0.000 0.928 62 Q CA 0.632 56.507 55.803 0.120 0.000 0.890 62 Q CB 0.505 29.290 28.738 0.078 0.000 1.001 62 Q HN 0.520 nan 8.270 nan 0.000 0.517 63 K N 0.769 121.239 120.400 0.116 0.000 2.463 63 K HA 0.508 4.828 4.320 0.000 0.000 0.255 63 K C -1.595 175.020 176.600 0.025 0.000 0.942 63 K CA -0.334 55.994 56.287 0.067 0.000 0.814 63 K CB 2.383 34.907 32.500 0.039 0.000 1.122 63 K HN -0.036 nan 8.250 nan 0.000 0.425 64 I N 2.024 122.608 120.570 0.023 0.000 2.582 64 I HA 0.298 4.468 4.170 0.000 0.000 0.292 64 I C -1.682 174.414 176.117 -0.035 0.000 1.066 64 I CA -0.307 60.948 61.300 -0.075 0.000 1.053 64 I CB 1.930 39.901 38.000 -0.049 0.000 1.241 64 I HN 0.639 nan 8.210 nan 0.000 0.421 65 Q N 5.150 124.874 119.800 -0.125 0.000 2.274 65 Q HA 0.487 4.827 4.340 0.000 0.000 0.268 65 Q C -1.890 174.037 176.000 -0.120 0.000 1.015 65 Q CA -0.578 55.200 55.803 -0.042 0.000 0.775 65 Q CB 1.282 30.011 28.738 -0.015 0.000 1.256 65 Q HN 0.760 nan 8.270 nan 0.000 0.442 66 H N 0.735 119.777 119.070 -0.046 0.000 2.502 66 H HA 0.689 5.245 4.556 0.000 0.000 0.338 66 H C -0.800 174.507 175.328 -0.036 0.000 1.155 66 H CA -0.373 55.629 56.048 -0.077 0.000 1.237 66 H CB 2.075 31.658 29.762 -0.299 0.000 1.534 66 H HN 0.593 nan 8.280 nan 0.000 0.523 67 S N 2.619 118.406 115.700 0.145 0.000 2.677 67 S HA 0.408 4.879 4.470 0.000 0.000 0.283 67 S C -1.055 173.564 174.600 0.032 0.000 1.159 67 S CA -0.975 57.264 58.200 0.064 0.000 1.001 67 S CB 0.603 63.827 63.200 0.039 0.000 1.032 67 S HN 0.405 nan 8.310 nan 0.000 0.487 68 I N 4.259 124.831 120.570 0.003 0.000 2.416 68 I HA 0.258 4.428 4.170 0.000 0.000 0.288 68 I C 1.336 177.428 176.117 -0.041 0.000 1.051 68 I CA -0.114 61.169 61.300 -0.028 0.000 1.375 68 I CB 0.499 38.522 38.000 0.038 0.000 1.407 68 I HN 0.808 nan 8.210 nan 0.000 0.516 69 T N 4.489 118.988 114.554 -0.091 0.000 2.983 69 T HA 0.313 4.663 4.350 0.000 0.000 0.250 69 T C 0.636 175.302 174.700 -0.056 0.000 1.037 69 T CA 0.541 62.594 62.100 -0.077 0.000 1.142 69 T CB 0.416 69.215 68.868 -0.114 0.000 0.876 69 T HN 0.748 nan 8.240 nan 0.000 0.455 70 A N 1.584 124.365 122.820 -0.065 0.000 2.574 70 A HA 0.678 4.998 4.320 0.000 0.000 0.297 70 A C -1.692 175.874 177.584 -0.029 0.000 1.062 70 A CA -0.986 51.026 52.037 -0.042 0.000 0.686 70 A CB 1.297 20.262 19.000 -0.057 0.000 1.285 70 A HN 0.302 nan 8.150 nan 0.000 0.403 71 Q N 1.514 121.301 119.800 -0.022 0.000 2.274 71 Q HA 0.651 4.991 4.340 0.000 0.000 0.268 71 Q C -1.909 173.952 176.000 -0.232 0.000 1.015 71 Q CA -0.803 54.963 55.803 -0.061 0.000 0.775 71 Q CB 2.457 31.241 28.738 0.078 0.000 1.256 71 Q HN 0.477 nan 8.270 nan 0.000 0.442 72 D N 2.665 122.863 120.400 -0.336 0.000 2.502 72 D HA 0.377 5.018 4.640 0.000 0.000 0.249 72 D C -0.828 175.188 176.300 -0.473 0.000 1.092 72 D CA -0.350 53.462 54.000 -0.314 0.000 0.839 72 D CB 1.313 42.034 40.800 -0.131 0.000 1.264 72 D HN 0.494 nan 8.370 nan 0.000 0.511 73 H N 1.319 120.456 119.070 0.113 0.000 2.538 73 H HA 0.462 5.018 4.556 0.000 0.000 0.353 73 H C -0.293 175.115 175.328 0.133 0.000 1.109 73 H CA -0.441 55.689 56.048 0.138 0.000 1.192 73 H CB 2.167 32.053 29.762 0.207 0.000 1.555 73 H HN 0.285 nan 8.280 nan 0.000 0.518 74 Q N 2.208 122.058 119.800 0.082 0.000 2.421 74 Q HA 0.340 4.680 4.340 0.000 0.000 0.280 74 Q C -2.746 173.016 176.000 -0.397 0.000 1.085 74 Q CA -2.049 53.624 55.803 -0.215 0.000 0.807 74 Q CB 3.605 32.239 28.738 -0.172 0.000 1.405 74 Q HN 0.396 nan 8.270 nan 0.000 0.419 75 P HA 0.053 nan 4.420 nan 0.000 0.282 75 P C -0.697 176.411 177.300 -0.320 0.000 1.249 75 P CA -0.153 62.591 63.100 -0.594 0.000 0.806 75 P CB 1.117 32.234 31.700 -0.971 0.000 0.984 76 T N -0.933 113.525 114.554 -0.161 0.000 2.936 76 T HA 0.455 4.805 4.350 0.000 0.000 0.282 76 T C -1.799 172.852 174.700 -0.081 0.000 1.003 76 T CA -1.997 60.042 62.100 -0.101 0.000 1.005 76 T CB 0.378 69.220 68.868 -0.042 0.000 1.097 76 T HN 0.110 nan 8.240 nan 0.000 0.532 77 P HA 0.062 nan 4.420 nan 0.000 0.220 77 P C 0.115 177.405 177.300 -0.016 0.000 1.148 77 P CA 0.893 63.969 63.100 -0.040 0.000 0.803 77 P CB -0.145 31.536 31.700 -0.032 0.000 0.782 78 D N -1.575 118.822 120.400 -0.004 0.000 2.395 78 D HA 0.170 4.810 4.640 0.000 0.000 0.226 78 D C 0.110 176.427 176.300 0.029 0.000 1.146 78 D CA 0.010 54.016 54.000 0.010 0.000 0.830 78 D CB -0.203 40.603 40.800 0.010 0.000 0.958 78 D HN -0.211 nan 8.370 nan 0.000 0.501 79 S N -0.877 114.848 115.700 0.041 0.000 3.315 79 S HA -0.173 4.297 4.470 0.000 0.000 0.283 79 S C 0.354 175.059 174.600 0.175 0.000 1.279 79 S CA -0.041 58.217 58.200 0.096 0.000 0.984 79 S CB -1.850 61.402 63.200 0.087 0.000 1.184 79 S HN 0.526 nan 8.310 nan 0.000 0.653 80 C N 0.995 120.371 119.300 0.127 0.000 2.325 80 C HA 0.730 5.190 4.460 0.000 0.000 0.370 80 C C 0.781 175.843 174.990 0.120 0.000 1.217 80 C CA -0.693 58.436 59.018 0.185 0.000 2.254 80 C CB 0.411 28.214 27.740 0.106 0.000 2.282 80 C HN 0.576 nan 8.230 nan 0.000 0.564 81 I N 1.859 122.492 120.570 0.105 0.000 2.378 81 I HA 0.453 4.623 4.170 0.000 0.000 0.291 81 I C -0.379 175.752 176.117 0.023 0.000 0.992 81 I CA -0.013 61.285 61.300 -0.003 0.000 1.154 81 I CB 0.974 38.891 38.000 -0.139 0.000 1.315 81 I HN 0.501 nan 8.210 nan 0.000 0.448 82 I N 5.496 126.080 120.570 0.025 0.000 2.378 82 I HA 0.414 4.584 4.170 0.000 0.000 0.291 82 I C -0.531 175.647 176.117 0.101 0.000 0.992 82 I CA 0.149 61.479 61.300 0.050 0.000 1.154 82 I CB 1.103 39.108 38.000 0.009 0.000 1.315 82 I HN 0.524 nan 8.210 nan 0.000 0.448 83 S N 8.221 124.017 115.700 0.160 0.000 2.536 83 S HA 0.620 5.090 4.470 0.000 0.000 0.298 83 S C -0.716 173.948 174.600 0.106 0.000 1.083 83 S CA -0.685 57.633 58.200 0.195 0.000 0.995 83 S CB 1.952 65.416 63.200 0.439 0.000 1.058 83 S HN 0.684 nan 8.310 nan 0.000 0.488 84 M N 3.300 122.904 119.600 0.007 0.000 2.197 84 M HA 0.567 5.047 4.480 0.000 0.000 0.301 84 M C -2.027 174.272 176.300 -0.003 0.000 0.987 84 M CA -0.520 54.767 55.300 -0.023 0.000 0.921 84 M CB 1.085 33.642 32.600 -0.073 0.000 1.569 84 M HN 0.441 nan 8.290 nan 0.000 0.431 85 V N 5.287 125.236 119.914 0.060 0.000 2.555 85 V HA 0.652 4.772 4.120 0.000 0.000 0.302 85 V C -0.718 175.341 176.094 -0.059 0.000 1.038 85 V CA -0.716 61.637 62.300 0.089 0.000 0.887 85 V CB 1.941 33.972 31.823 0.346 0.000 0.991 85 V HN 0.671 nan 8.190 nan 0.000 0.434 86 V N 3.403 123.215 119.914 -0.171 0.000 2.604 86 V HA 1.010 5.130 4.120 0.000 0.000 0.305 86 V C 0.495 176.296 176.094 -0.488 0.000 1.043 86 V CA 0.320 62.427 62.300 -0.322 0.000 0.888 86 V CB 1.468 33.175 31.823 -0.193 0.000 0.995 86 V HN 1.118 nan 8.190 nan 0.000 0.429 87 G N 3.612 111.902 108.800 -0.851 0.000 2.570 87 G HA2 0.572 4.532 3.960 0.000 0.000 0.310 87 G HA3 0.572 4.532 3.960 0.000 0.000 0.310 87 G C -1.873 172.738 174.900 -0.481 0.000 1.266 87 G CA -0.471 44.238 45.100 -0.651 0.000 0.825 87 G HN 0.493 nan 8.290 nan 0.000 0.483 88 Q N -0.810 118.934 119.800 -0.092 0.000 2.397 88 Q HA 0.627 4.967 4.340 0.000 0.000 0.275 88 Q C -1.332 174.811 176.000 0.239 0.000 1.090 88 Q CA -0.826 55.024 55.803 0.079 0.000 0.809 88 Q CB 2.927 31.668 28.738 0.005 0.000 1.362 88 Q HN 0.656 nan 8.270 nan 0.000 0.431 89 L N -0.643 120.673 121.223 0.155 0.000 2.388 89 L HA 0.821 5.161 4.340 0.000 0.000 0.264 89 L C -1.248 175.558 176.870 -0.106 0.000 0.998 89 L CA -0.833 53.969 54.840 -0.063 0.000 0.817 89 L CB 1.753 43.639 42.059 -0.288 0.000 1.338 89 L HN 0.327 nan 8.230 nan 0.000 0.414 90 K N 2.386 122.687 120.400 -0.165 0.000 2.535 90 K HA 0.877 5.197 4.320 0.000 0.000 0.253 90 K C -1.328 175.154 176.600 -0.197 0.000 0.953 90 K CA -0.129 56.081 56.287 -0.129 0.000 0.863 90 K CB 1.561 34.021 32.500 -0.066 0.000 1.111 90 K HN 1.037 nan 8.250 nan 0.000 0.431 91 A N 4.140 126.818 122.820 -0.237 0.000 2.317 91 A HA 0.606 4.926 4.320 0.000 0.000 0.327 91 A C -0.187 177.344 177.584 -0.089 0.000 1.178 91 A CA -0.297 51.562 52.037 -0.298 0.000 0.817 91 A CB 0.307 18.875 19.000 -0.721 0.000 1.189 91 A HN 0.954 nan 8.150 nan 0.000 0.489 92 D N 0.705 121.094 120.400 -0.019 0.000 3.793 92 D HA -0.198 4.443 4.640 0.000 0.000 0.154 92 D C 0.249 176.563 176.300 0.024 0.000 0.841 92 D CA 1.900 55.923 54.000 0.038 0.000 0.960 92 D CB -0.178 40.682 40.800 0.100 0.000 0.443 92 D HN 0.678 nan 8.370 nan 0.000 0.401 93 E N 1.711 121.934 120.200 0.039 0.000 2.569 93 E HA 0.129 4.479 4.350 0.000 0.000 0.205 93 E C -0.467 176.156 176.600 0.037 0.000 1.006 93 E CA -0.020 56.399 56.400 0.032 0.000 0.985 93 E CB 0.105 29.825 29.700 0.033 0.000 1.060 93 E HN 0.313 nan 8.360 nan 0.000 0.460 94 D N 2.219 122.643 120.400 0.041 0.000 2.344 94 D HA 0.151 4.791 4.640 0.000 0.000 0.244 94 D C -2.023 174.297 176.300 0.034 0.000 1.134 94 D CA -1.295 52.735 54.000 0.050 0.000 0.930 94 D CB 0.888 41.730 40.800 0.070 0.000 1.175 94 D HN -0.034 nan 8.370 nan 0.000 0.437 95 P HA 0.131 nan 4.420 nan 0.000 0.272 95 P C 0.072 177.393 177.300 0.035 0.000 1.223 95 P CA -0.192 62.937 63.100 0.048 0.000 0.784 95 P CB 0.678 32.422 31.700 0.073 0.000 0.923 96 I N 2.175 122.761 120.570 0.026 0.000 2.618 96 I HA 0.050 4.220 4.170 0.000 0.000 0.284 96 I C 1.038 177.170 176.117 0.024 0.000 1.146 96 I CA 0.735 62.042 61.300 0.012 0.000 1.425 96 I CB -0.294 37.710 38.000 0.006 0.000 1.383 96 I HN 0.187 nan 8.210 nan 0.000 0.562 97 M N 4.349 123.963 119.600 0.024 0.000 2.535 97 M HA 0.460 4.940 4.480 0.000 0.000 0.314 97 M C 0.280 176.604 176.300 0.040 0.000 1.153 97 M CA -0.429 54.891 55.300 0.033 0.000 0.924 97 M CB 2.173 34.803 32.600 0.050 0.000 1.710 97 M HN 0.648 nan 8.290 nan 0.000 0.451 98 G N 1.631 110.424 108.800 -0.012 0.000 2.503 98 G HA2 0.571 4.531 3.960 0.000 0.000 0.257 98 G HA3 0.571 4.531 3.960 0.000 0.000 0.257 98 G C -1.189 173.707 174.900 -0.005 0.000 1.214 98 G CA -0.246 44.820 45.100 -0.056 0.000 0.839 98 G HN 0.691 nan 8.290 nan 0.000 0.559 99 F N -0.332 119.530 119.950 -0.146 0.000 2.664 99 F HA 0.765 5.292 4.527 0.000 0.000 0.317 99 F C -0.554 175.158 175.800 -0.146 0.000 1.108 99 F CA -1.517 56.336 58.000 -0.245 0.000 0.957 99 F CB 1.458 40.347 39.000 -0.185 0.000 1.365 99 F HN 0.792 nan 8.300 nan 0.000 0.475 100 H N -0.137 118.846 119.070 -0.144 0.000 2.806 100 H HA 0.705 5.261 4.556 0.000 0.000 0.367 100 H C -1.879 173.478 175.328 0.048 0.000 1.136 100 H CA -1.001 54.965 56.048 -0.137 0.000 1.178 100 H CB 2.512 32.174 29.762 -0.166 0.000 1.718 100 H HN 0.913 nan 8.280 nan 0.000 0.540 101 Q N 3.196 123.106 119.800 0.184 0.000 2.379 101 Q HA 0.350 4.691 4.340 0.000 0.000 0.278 101 Q C -1.742 174.148 176.000 -0.185 0.000 1.068 101 Q CA -1.174 54.667 55.803 0.064 0.000 0.816 101 Q CB 2.821 31.757 28.738 0.329 0.000 1.387 101 Q HN 0.710 nan 8.270 nan 0.000 0.413 102 M N 3.691 123.075 119.600 -0.359 0.000 2.464 102 M HA 0.570 5.050 4.480 0.000 0.000 0.308 102 M C -2.155 173.860 176.300 -0.474 0.000 1.127 102 M CA -0.376 54.747 55.300 -0.295 0.000 0.913 102 M CB 1.327 33.810 32.600 -0.196 0.000 1.689 102 M HN 0.684 nan 8.290 nan 0.000 0.445 103 F N 4.526 124.501 119.950 0.042 0.000 2.547 103 F HA 0.597 5.124 4.527 -0.000 0.000 0.316 103 F C -0.851 174.935 175.800 -0.022 0.000 1.121 103 F CA -0.859 57.148 58.000 0.013 0.000 0.911 103 F CB 1.796 40.787 39.000 -0.016 0.000 1.179 103 F HN 0.496 nan 8.300 nan 0.000 0.443 104 L N 5.047 126.364 121.223 0.158 0.000 2.294 104 L HA 0.642 4.982 4.340 0.000 0.000 0.283 104 L C -1.363 175.533 176.870 0.043 0.000 1.015 104 L CA -0.276 54.614 54.840 0.083 0.000 0.831 104 L CB 0.712 42.815 42.059 0.072 0.000 1.217 104 L HN 0.523 nan 8.230 nan 0.000 0.420 105 L N 4.871 126.100 121.223 0.009 0.000 2.322 105 L HA 0.628 4.968 4.340 0.000 0.000 0.279 105 L C -0.208 176.800 176.870 0.231 0.000 1.036 105 L CA -0.696 54.157 54.840 0.022 0.000 0.807 105 L CB 1.522 43.526 42.059 -0.092 0.000 1.226 105 L HN 0.566 nan 8.230 nan 0.000 0.433 106 K N 1.900 122.429 120.400 0.216 0.000 2.501 106 K HA 0.274 4.594 4.320 0.000 0.000 0.252 106 K C -1.280 175.209 176.600 -0.184 0.000 0.934 106 K CA -0.720 55.625 56.287 0.097 0.000 0.797 106 K CB 2.102 34.619 32.500 0.028 0.000 1.270 106 K HN 0.579 nan 8.250 nan 0.000 0.431 107 N N 3.892 122.200 118.700 -0.652 0.000 2.406 107 N HA 0.287 5.027 4.740 0.000 0.000 0.251 107 N C -1.291 173.935 175.510 -0.473 0.000 1.069 107 N CA -0.206 52.234 53.050 -1.017 0.000 0.947 107 N CB 0.356 37.864 38.487 -1.632 0.000 1.111 107 N HN 0.387 nan 8.380 nan 0.000 0.497 108 I N 3.088 123.464 120.570 -0.324 0.000 2.439 108 I HA 0.280 4.450 4.170 0.000 0.000 0.285 108 I C -0.155 175.872 176.117 -0.150 0.000 1.021 108 I CA -0.683 60.510 61.300 -0.179 0.000 1.091 108 I CB 1.531 39.471 38.000 -0.099 0.000 1.242 108 I HN 0.599 nan 8.210 nan 0.000 0.439 109 N N 4.125 122.750 118.700 -0.126 0.000 2.776 109 N HA -0.208 4.532 4.740 0.000 0.000 0.249 109 N C -0.213 175.237 175.510 -0.100 0.000 1.111 109 N CA 1.233 54.229 53.050 -0.090 0.000 0.711 109 N CB -0.880 37.572 38.487 -0.058 0.000 1.065 109 N HN 0.887 nan 8.380 nan 0.000 0.556 110 D N -3.232 117.079 120.400 -0.147 0.000 3.099 110 D HA -0.145 4.495 4.640 0.000 0.000 0.213 110 D C -0.262 175.944 176.300 -0.156 0.000 1.121 110 D CA 1.555 55.470 54.000 -0.142 0.000 0.951 110 D CB -1.039 39.720 40.800 -0.069 0.000 1.102 110 D HN 0.732 nan 8.370 nan 0.000 0.423 111 A N -0.449 122.243 122.820 -0.215 0.000 2.422 111 A HA 0.616 4.936 4.320 0.000 0.000 0.302 111 A C -1.154 176.282 177.584 -0.248 0.000 1.041 111 A CA -0.723 51.232 52.037 -0.137 0.000 0.708 111 A CB 0.995 19.974 19.000 -0.035 0.000 1.257 111 A HN 0.153 nan 8.150 nan 0.000 0.414 112 W N 2.457 123.756 121.300 -0.002 0.000 2.388 112 W HA 0.467 5.127 4.660 0.000 0.000 0.308 112 W C 0.334 176.831 176.519 -0.036 0.000 1.263 112 W CA -0.035 57.290 57.345 -0.033 0.000 1.286 112 W CB 1.402 30.836 29.460 -0.043 0.000 1.294 112 W HN 0.651 nan 8.180 nan 0.000 0.493 113 V N 1.366 121.339 119.914 0.098 0.000 2.919 113 V HA 0.551 4.671 4.120 0.000 0.000 0.316 113 V C -0.453 175.636 176.094 -0.008 0.000 1.077 113 V CA -1.676 60.661 62.300 0.061 0.000 0.977 113 V CB 1.351 33.208 31.823 0.056 0.000 1.039 113 V HN 0.539 nan 8.190 nan 0.000 0.441 114 C N 3.430 122.723 119.300 -0.011 0.000 2.265 114 C HA 0.605 5.065 4.460 0.000 0.000 0.332 114 C C 1.846 176.951 174.990 0.191 0.000 1.248 114 C CA 0.574 59.597 59.018 0.008 0.000 1.727 114 C CB -0.067 27.692 27.740 0.032 0.000 2.348 114 C HN 1.218 nan 8.230 nan 0.000 0.519 115 T N 2.012 116.661 114.554 0.157 0.000 3.031 115 T HA 0.157 4.507 4.350 0.000 0.000 0.254 115 T C 0.486 175.307 174.700 0.201 0.000 1.060 115 T CA 0.572 62.775 62.100 0.172 0.000 1.135 115 T CB -0.094 68.839 68.868 0.108 0.000 0.896 115 T HN 0.733 nan 8.240 nan 0.000 0.472 116 N N 1.688 120.507 118.700 0.198 0.000 2.371 116 N HA 0.403 5.143 4.740 0.000 0.000 0.291 116 N C -2.263 173.373 175.510 0.209 0.000 1.053 116 N CA -0.362 52.795 53.050 0.179 0.000 0.870 116 N CB 2.370 40.923 38.487 0.111 0.000 1.503 116 N HN 0.249 nan 8.380 nan 0.000 0.485 117 D N 2.681 123.216 120.400 0.224 0.000 2.788 117 D HA 0.432 5.072 4.640 0.000 0.000 0.247 117 D C -1.113 175.275 176.300 0.146 0.000 1.236 117 D CA -0.166 53.946 54.000 0.185 0.000 0.898 117 D CB 1.317 42.380 40.800 0.440 0.000 1.401 117 D HN 0.356 nan 8.370 nan 0.000 0.549 118 M N 3.629 123.245 119.600 0.028 0.000 2.259 118 M HA 0.412 4.892 4.480 0.000 0.000 0.304 118 M C -1.317 175.038 176.300 0.093 0.000 1.019 118 M CA -1.009 54.340 55.300 0.082 0.000 0.922 118 M CB 2.457 35.062 32.600 0.009 0.000 1.600 118 M HN 0.357 nan 8.290 nan 0.000 0.433 119 F N 3.134 123.081 119.950 -0.005 0.000 2.551 119 F HA 0.789 5.316 4.527 0.000 0.000 0.316 119 F C -1.088 174.629 175.800 -0.138 0.000 1.089 119 F CA -0.478 57.459 58.000 -0.106 0.000 0.915 119 F CB 1.496 40.295 39.000 -0.335 0.000 1.186 119 F HN 0.580 nan 8.300 nan 0.000 0.456 120 R N 6.220 126.260 120.500 -0.766 0.000 2.566 120 R HA 0.528 4.868 4.340 0.000 0.000 0.271 120 R C -2.006 173.796 176.300 -0.830 0.000 1.071 120 R CA -0.725 54.992 56.100 -0.640 0.000 0.915 120 R CB 1.682 31.870 30.300 -0.185 0.000 1.228 120 R HN 0.838 nan 8.270 nan 0.000 0.449 121 L N 2.836 123.699 121.223 -0.601 0.000 2.371 121 L HA 0.498 4.838 4.340 0.000 0.000 0.272 121 L C 0.346 177.063 176.870 -0.256 0.000 1.124 121 L CA -0.615 54.014 54.840 -0.352 0.000 0.816 121 L CB 1.567 43.551 42.059 -0.125 0.000 1.129 121 L HN 0.728 nan 8.230 nan 0.000 0.448 122 A N 4.898 127.593 122.820 -0.208 0.000 2.354 122 A HA 0.499 4.819 4.320 0.000 0.000 0.281 122 A C -0.252 177.262 177.584 -0.117 0.000 1.174 122 A CA -0.439 51.479 52.037 -0.197 0.000 0.828 122 A CB -0.023 18.858 19.000 -0.199 0.000 1.099 122 A HN 0.624 nan 8.150 nan 0.000 0.516 123 L N 1.956 123.121 121.223 -0.096 0.000 2.395 123 L HA 0.213 4.553 4.340 0.000 0.000 0.269 123 L C 0.672 177.508 176.870 -0.057 0.000 1.133 123 L CA -0.404 54.417 54.840 -0.032 0.000 0.812 123 L CB 0.685 42.742 42.059 -0.003 0.000 1.125 123 L HN 0.838 nan 8.230 nan 0.000 0.452 124 H N 2.269 121.249 119.070 -0.150 0.000 2.742 124 H HA 0.097 4.653 4.556 0.000 0.000 0.302 124 H C -0.238 174.870 175.328 -0.366 0.000 1.069 124 H CA -0.959 54.886 56.048 -0.337 0.000 1.446 124 H CB 0.500 29.922 29.762 -0.567 0.000 1.462 124 H HN 0.555 nan 8.280 nan 0.000 0.499 125 N N 5.290 123.893 118.700 -0.161 0.000 2.399 125 N HA 0.068 4.808 4.740 0.000 0.000 0.259 125 N C -1.267 174.239 175.510 -0.006 0.000 1.160 125 N CA -0.055 52.963 53.050 -0.054 0.000 0.946 125 N CB 0.028 38.472 38.487 -0.071 0.000 1.156 125 N HN 0.229 nan 8.380 nan 0.000 0.489 126 F N 0.000 120.027 119.950 0.128 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 58.046 58.000 0.077 0.000 1.383 126 F CB 0.000 39.004 39.000 0.006 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574