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 2axm_1_B DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES VGEVYIKSTE DATA SEQUENCE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK KHAEKNWFVG DATA SEQUENCE LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.319 177.300 0.032 0.000 1.155 11 P CA 0.000 63.112 63.100 0.020 0.000 0.800 11 P CB 0.000 31.704 31.700 0.007 0.000 0.726 12 K N 0.846 121.273 120.400 0.046 0.000 2.350 12 K HA 0.761 5.081 4.320 0.000 0.000 0.241 12 K C -0.450 176.206 176.600 0.094 0.000 0.994 12 K CA -0.779 55.552 56.287 0.073 0.000 0.839 12 K CB 2.249 34.806 32.500 0.095 0.000 1.244 12 K HN 0.486 nan 8.250 nan 0.000 0.443 13 L N 2.293 123.605 121.223 0.148 0.000 2.317 13 L HA 0.477 4.817 4.340 0.000 0.000 0.281 13 L C -0.354 176.715 176.870 0.331 0.000 1.024 13 L CA -0.941 54.040 54.840 0.234 0.000 0.810 13 L CB 1.150 43.378 42.059 0.281 0.000 1.240 13 L HN 0.346 nan 8.230 nan 0.000 0.427 14 L N 3.933 125.379 121.223 0.372 0.000 2.297 14 L HA 0.282 4.622 4.340 0.000 0.000 0.277 14 L C -0.816 176.402 176.870 0.580 0.000 1.040 14 L CA -0.477 54.630 54.840 0.446 0.000 0.867 14 L CB 0.669 42.862 42.059 0.224 0.000 1.244 14 L HN 0.388 nan 8.230 nan 0.000 0.433 15 Y N 3.240 123.736 120.300 0.326 0.000 2.452 15 Y HA 0.173 4.723 4.550 0.000 0.000 0.348 15 Y C 0.127 175.974 175.900 -0.089 0.000 0.985 15 Y CA -0.482 57.624 58.100 0.010 0.000 1.214 15 Y CB 0.885 39.324 38.460 -0.034 0.000 1.136 15 Y HN 0.541 nan 8.280 nan 0.000 0.523 16 C N 5.831 124.606 119.300 -0.876 0.000 2.303 16 C HA 0.299 4.759 4.460 0.000 0.000 0.341 16 C C 1.444 175.888 174.990 -0.909 0.000 1.244 16 C CA -0.151 58.291 59.018 -0.960 0.000 1.765 16 C CB -0.791 26.369 27.740 -0.967 0.000 2.379 16 C HN 1.082 nan 8.230 nan 0.000 0.530 17 S N 3.799 119.166 115.700 -0.556 0.000 2.356 17 S HA -0.174 4.296 4.470 0.000 0.000 0.223 17 S C 0.968 175.382 174.600 -0.311 0.000 1.032 17 S CA 1.070 59.073 58.200 -0.330 0.000 1.005 17 S CB -0.526 62.588 63.200 -0.144 0.000 0.867 17 S HN 0.926 nan 8.310 nan 0.000 0.449 18 N N 1.379 119.891 118.700 -0.314 0.000 2.349 18 N HA 0.201 4.942 4.740 0.000 0.000 0.296 18 N C 0.888 176.296 175.510 -0.170 0.000 1.304 18 N CA 0.894 53.809 53.050 -0.225 0.000 1.051 18 N CB -0.692 37.655 38.487 -0.234 0.000 1.466 18 N HN 0.407 nan 8.380 nan 0.000 0.487 19 G N 1.838 110.551 108.800 -0.145 0.000 2.241 19 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 19 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 19 G C 0.615 175.308 174.900 -0.345 0.000 0.998 19 G CA 0.030 45.064 45.100 -0.110 0.000 0.621 19 G HN 1.473 nan 8.290 nan 0.000 0.519 20 G N -0.131 108.407 108.800 -0.437 0.000 2.415 20 G HA2 0.104 4.064 3.960 0.000 0.000 0.283 20 G HA3 0.104 4.064 3.960 0.000 0.000 0.283 20 G C -0.209 174.221 174.900 -0.782 0.000 1.014 20 G CA 1.124 45.836 45.100 -0.648 0.000 1.323 20 G HN 1.591 nan 8.290 nan 0.000 0.502 21 H N -1.192 117.485 119.070 -0.654 0.000 2.894 21 H HA 0.704 5.260 4.556 0.000 0.000 0.368 21 H C -0.511 174.526 175.328 -0.484 0.000 1.181 21 H CA -0.909 54.923 56.048 -0.360 0.000 1.146 21 H CB 1.201 30.866 29.762 -0.161 0.000 1.839 21 H HN 0.217 nan 8.280 nan 0.000 0.557 22 F N 1.448 121.531 119.950 0.221 0.000 2.411 22 F HA 0.208 4.736 4.527 0.000 0.000 0.352 22 F C -0.150 175.770 175.800 0.200 0.000 1.123 22 F CA -0.938 57.203 58.000 0.234 0.000 1.044 22 F CB 0.860 39.998 39.000 0.230 0.000 1.135 22 F HN 0.232 nan 8.300 nan 0.000 0.461 23 L N 5.771 127.212 121.223 0.363 0.000 2.559 23 L HA 0.269 4.609 4.340 0.000 0.000 0.274 23 L C -0.118 176.867 176.870 0.193 0.000 1.205 23 L CA 0.302 55.305 54.840 0.271 0.000 0.907 23 L CB -0.150 42.078 42.059 0.281 0.000 1.153 23 L HN 0.778 nan 8.230 nan 0.000 0.490 24 R N 3.738 124.321 120.500 0.138 0.000 2.626 24 R HA 0.710 5.051 4.340 0.000 0.000 0.274 24 R C -1.653 174.685 176.300 0.063 0.000 1.031 24 R CA -0.751 55.419 56.100 0.118 0.000 0.898 24 R CB 0.727 31.126 30.300 0.166 0.000 1.222 24 R HN 0.396 nan 8.270 nan 0.000 0.455 25 I N 3.695 124.291 120.570 0.044 0.000 2.306 25 I HA 0.264 4.434 4.170 0.000 0.000 0.288 25 I C 0.001 176.059 176.117 -0.099 0.000 1.036 25 I CA -0.380 60.916 61.300 -0.008 0.000 1.221 25 I CB 1.065 39.060 38.000 -0.009 0.000 1.385 25 I HN 0.481 nan 8.210 nan 0.000 0.472 26 L N 7.866 129.001 121.223 -0.147 0.000 2.479 26 L HA 0.121 4.461 4.340 0.000 0.000 0.270 26 L C -1.063 175.609 176.870 -0.330 0.000 1.236 26 L CA -1.118 53.524 54.840 -0.331 0.000 0.823 26 L CB 0.213 42.172 42.059 -0.165 0.000 1.098 26 L HN 0.382 nan 8.230 nan 0.000 0.500 27 P HA -0.159 nan 4.420 nan 0.000 0.218 27 P C 0.414 177.667 177.300 -0.078 0.000 1.149 27 P CA 1.151 64.139 63.100 -0.187 0.000 0.817 27 P CB -0.039 31.594 31.700 -0.111 0.000 0.785 28 D N -2.273 118.085 120.400 -0.071 0.000 2.338 28 D HA 0.159 4.800 4.640 0.000 0.000 0.239 28 D C 1.347 177.648 176.300 0.002 0.000 1.095 28 D CA 0.538 54.525 54.000 -0.022 0.000 0.888 28 D CB -0.944 39.846 40.800 -0.017 0.000 0.899 28 D HN 0.176 nan 8.370 nan 0.000 0.525 29 G N -0.527 108.273 108.800 0.001 0.000 2.199 29 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 29 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 29 G C 0.540 175.478 174.900 0.065 0.000 0.982 29 G CA 0.296 45.428 45.100 0.054 0.000 0.632 29 G HN 0.434 nan 8.290 nan 0.000 0.529 30 T N 1.131 115.699 114.554 0.024 0.000 2.888 30 T HA 0.461 4.811 4.350 0.000 0.000 0.301 30 T C 0.290 175.002 174.700 0.020 0.000 1.001 30 T CA 0.271 62.387 62.100 0.027 0.000 1.147 30 T CB 2.135 71.005 68.868 0.004 0.000 0.931 30 T HN 0.516 nan 8.240 nan 0.000 0.541 31 V N 5.669 125.605 119.914 0.037 0.000 2.448 31 V HA 0.561 4.681 4.120 0.000 0.000 0.295 31 V C -0.091 176.015 176.094 0.021 0.000 1.025 31 V CA -0.690 61.627 62.300 0.028 0.000 0.859 31 V CB 1.546 33.387 31.823 0.030 0.000 0.988 31 V HN 1.075 nan 8.190 nan 0.000 0.431 32 D N 3.262 123.675 120.400 0.021 0.000 2.946 32 D HA 0.512 5.152 4.640 0.000 0.000 0.337 32 D C -0.369 175.945 176.300 0.023 0.000 1.332 32 D CA -0.360 53.640 54.000 -0.000 0.000 0.935 32 D CB 2.024 42.813 40.800 -0.017 0.000 1.440 32 D HN 0.650 nan 8.370 nan 0.000 0.540 33 G N -1.372 107.409 108.800 -0.032 0.000 2.481 33 G HA2 0.535 4.496 3.960 0.000 0.000 0.315 33 G HA3 0.535 4.496 3.960 0.000 0.000 0.315 33 G C -1.279 173.693 174.900 0.120 0.000 1.231 33 G CA -0.431 44.693 45.100 0.040 0.000 0.968 33 G HN 0.518 nan 8.290 nan 0.000 0.482 34 T N -0.557 114.182 114.554 0.309 0.000 2.903 34 T HA 0.427 4.777 4.350 0.000 0.000 0.299 34 T C 0.733 175.718 174.700 0.476 0.000 1.093 34 T CA -0.730 61.586 62.100 0.359 0.000 1.002 34 T CB 1.624 70.638 68.868 0.244 0.000 1.127 34 T HN 0.298 nan 8.240 nan 0.000 0.488 35 R N 1.398 122.113 120.500 0.357 0.000 2.173 35 R HA 0.084 4.424 4.340 0.000 0.000 0.208 35 R C 0.444 176.955 176.300 0.352 0.000 1.035 35 R CA 0.323 56.615 56.100 0.320 0.000 1.004 35 R CB -0.259 30.123 30.300 0.137 0.000 0.917 35 R HN 0.781 nan 8.270 nan 0.000 0.462 36 D N 0.714 121.243 120.400 0.215 0.000 2.383 36 D HA -0.037 4.603 4.640 0.000 0.000 0.252 36 D C 0.813 177.086 176.300 -0.044 0.000 1.166 36 D CA -0.115 53.940 54.000 0.091 0.000 0.879 36 D CB 1.383 42.219 40.800 0.060 0.000 1.164 36 D HN -0.233 nan 8.370 nan 0.000 0.462 37 R N 2.078 122.496 120.500 -0.137 0.000 2.148 37 R HA -0.100 4.240 4.340 0.000 0.000 0.223 37 R C 1.705 177.866 176.300 -0.232 0.000 1.088 37 R CA 1.400 57.292 56.100 -0.346 0.000 0.985 37 R CB -0.427 29.725 30.300 -0.246 0.000 0.880 37 R HN 0.544 nan 8.270 nan 0.000 0.451 38 S N -0.400 115.226 115.700 -0.124 0.000 2.660 38 S HA 0.014 4.485 4.470 0.000 0.000 0.223 38 S C 0.278 174.827 174.600 -0.084 0.000 0.963 38 S CA -0.235 57.910 58.200 -0.092 0.000 0.932 38 S CB -0.243 62.923 63.200 -0.056 0.000 0.775 38 S HN 0.203 nan 8.310 nan 0.000 0.531 39 D N 2.153 122.507 120.400 -0.078 0.000 2.434 39 D HA -0.004 4.636 4.640 0.000 0.000 0.252 39 D C 0.786 177.021 176.300 -0.108 0.000 1.185 39 D CA 0.196 54.172 54.000 -0.040 0.000 0.886 39 D CB 0.629 41.449 40.800 0.033 0.000 1.148 39 D HN 0.265 nan 8.370 nan 0.000 0.483 40 Q N 2.053 121.730 119.800 -0.204 0.000 2.439 40 Q HA -0.145 4.195 4.340 0.000 0.000 0.211 40 Q C 0.459 176.130 176.000 -0.548 0.000 0.978 40 Q CA 1.016 56.576 55.803 -0.405 0.000 0.897 40 Q CB 0.165 28.578 28.738 -0.541 0.000 0.956 40 Q HN 0.615 nan 8.270 nan 0.000 0.483 41 H N -0.809 118.261 119.070 0.001 0.000 2.581 41 H HA 0.153 4.709 4.556 0.000 0.000 0.275 41 H C 1.523 176.864 175.328 0.020 0.000 1.126 41 H CA -0.007 56.046 56.048 0.008 0.000 1.097 41 H CB 0.420 30.191 29.762 0.016 0.000 1.626 41 H HN 0.258 nan 8.280 nan 0.000 0.565 42 I N -1.383 119.237 120.570 0.082 0.000 3.793 42 I HA 0.152 4.322 4.170 0.000 0.000 0.315 42 I C -0.394 175.762 176.117 0.066 0.000 1.275 42 I CA -0.081 61.278 61.300 0.099 0.000 1.214 42 I CB 0.090 38.133 38.000 0.072 0.000 1.018 42 I HN -0.179 nan 8.210 nan 0.000 0.439 43 Q N 2.649 122.463 119.800 0.024 0.000 2.322 43 Q HA 0.686 5.026 4.340 0.000 0.000 0.256 43 Q C -1.049 174.960 176.000 0.014 0.000 0.960 43 Q CA 0.225 56.034 55.803 0.011 0.000 0.934 43 Q CB 1.726 30.452 28.738 -0.020 0.000 1.200 43 Q HN 0.358 nan 8.270 nan 0.000 0.435 44 L N 0.952 122.186 121.223 0.019 0.000 2.333 44 L HA 0.571 4.912 4.340 0.000 0.000 0.263 44 L C -0.248 176.623 176.870 0.002 0.000 1.014 44 L CA -1.027 53.812 54.840 -0.002 0.000 0.820 44 L CB 1.582 43.630 42.059 -0.019 0.000 1.352 44 L HN 0.304 nan 8.230 nan 0.000 0.421 45 Q N 1.491 121.287 119.800 -0.006 0.000 2.337 45 Q HA 0.579 4.919 4.340 0.000 0.000 0.266 45 Q C -1.514 174.506 176.000 0.033 0.000 1.023 45 Q CA -0.734 55.077 55.803 0.013 0.000 0.829 45 Q CB 2.790 31.530 28.738 0.004 0.000 1.306 45 Q HN 0.384 nan 8.270 nan 0.000 0.449 46 L N 1.724 122.981 121.223 0.056 0.000 2.283 46 L HA 0.285 4.626 4.340 0.000 0.000 0.281 46 L C -0.207 176.737 176.870 0.122 0.000 1.033 46 L CA 0.102 54.995 54.840 0.088 0.000 0.848 46 L CB 1.439 43.553 42.059 0.091 0.000 1.226 46 L HN 0.408 nan 8.230 nan 0.000 0.429 47 S N 2.780 118.582 115.700 0.169 0.000 2.416 47 S HA 0.542 5.012 4.470 0.000 0.000 0.287 47 S C 0.481 175.199 174.600 0.197 0.000 1.139 47 S CA -0.636 57.657 58.200 0.154 0.000 1.058 47 S CB 0.849 64.128 63.200 0.132 0.000 0.967 47 S HN 0.628 nan 8.310 nan 0.000 0.495 48 A N 3.585 126.493 122.820 0.147 0.000 2.457 48 A HA 0.225 4.545 4.320 0.000 0.000 0.298 48 A C 0.900 178.569 177.584 0.141 0.000 1.288 48 A CA -0.361 51.767 52.037 0.153 0.000 0.956 48 A CB 0.007 19.077 19.000 0.117 0.000 1.135 48 A HN 0.693 nan 8.150 nan 0.000 0.535 49 E N 1.129 121.447 120.200 0.197 0.000 2.416 49 E HA 0.146 4.496 4.350 0.000 0.000 0.189 49 E C 0.279 176.942 176.600 0.105 0.000 1.091 49 E CA 0.611 57.104 56.400 0.155 0.000 0.889 49 E CB -0.097 29.755 29.700 0.254 0.000 1.015 49 E HN 0.638 nan 8.360 nan 0.000 0.479 50 S N -2.148 113.607 115.700 0.092 0.000 2.615 50 S HA -0.018 4.452 4.470 0.000 0.000 0.272 50 S C 0.697 175.336 174.600 0.065 0.000 1.112 50 S CA -0.129 58.110 58.200 0.065 0.000 0.985 50 S CB -0.091 63.142 63.200 0.057 0.000 1.205 50 S HN -0.176 nan 8.310 nan 0.000 0.469 51 V N 1.071 121.015 119.914 0.051 0.000 2.660 51 V HA 0.111 4.231 4.120 0.000 0.000 0.257 51 V C 1.748 177.877 176.094 0.058 0.000 1.088 51 V CA 2.209 64.538 62.300 0.048 0.000 1.106 51 V CB -0.811 31.033 31.823 0.036 0.000 0.686 51 V HN 1.161 nan 8.190 nan 0.000 0.481 52 G N -0.821 108.020 108.800 0.068 0.000 5.103 52 G HA2 0.229 4.189 3.960 0.000 0.000 0.233 52 G HA3 0.229 4.189 3.960 0.000 0.000 0.233 52 G C -0.261 174.703 174.900 0.106 0.000 0.910 52 G CA -0.421 44.727 45.100 0.080 0.000 0.763 52 G HN 0.464 nan 8.290 nan 0.000 0.290 53 E N 0.326 120.593 120.200 0.112 0.000 2.191 53 E HA 0.656 5.006 4.350 0.000 0.000 0.274 53 E C -0.332 176.372 176.600 0.174 0.000 0.948 53 E CA -0.914 55.563 56.400 0.129 0.000 0.802 53 E CB 3.056 32.815 29.700 0.099 0.000 1.137 53 E HN 0.327 nan 8.360 nan 0.000 0.397 54 V N -0.306 119.725 119.914 0.195 0.000 3.181 54 V HA 0.577 4.697 4.120 0.000 0.000 0.308 54 V C -1.733 174.474 176.094 0.188 0.000 1.214 54 V CA -0.798 61.642 62.300 0.234 0.000 1.053 54 V CB 1.422 33.383 31.823 0.229 0.000 1.069 54 V HN 0.618 nan 8.190 nan 0.000 0.441 55 Y N 1.346 121.730 120.300 0.141 0.000 2.409 55 Y HA 0.766 5.316 4.550 0.000 0.000 0.343 55 Y C 0.018 175.997 175.900 0.131 0.000 0.973 55 Y CA -0.888 57.317 58.100 0.174 0.000 1.064 55 Y CB 2.169 40.746 38.460 0.196 0.000 1.207 55 Y HN 0.614 nan 8.280 nan 0.000 0.452 56 I N 4.331 125.028 120.570 0.211 0.000 2.390 56 I HA 0.352 4.523 4.170 0.000 0.000 0.283 56 I C -0.648 175.502 176.117 0.055 0.000 1.016 56 I CA -0.748 60.580 61.300 0.047 0.000 1.151 56 I CB 1.345 39.247 38.000 -0.163 0.000 1.293 56 I HN 0.401 nan 8.210 nan 0.000 0.458 57 K N 3.925 124.315 120.400 -0.017 0.000 2.292 57 K HA 0.338 4.658 4.320 0.000 0.000 0.257 57 K C -0.159 176.363 176.600 -0.130 0.000 0.940 57 K CA -0.429 55.746 56.287 -0.186 0.000 0.811 57 K CB 1.880 34.137 32.500 -0.405 0.000 1.120 57 K HN 0.489 nan 8.250 nan 0.000 0.428 58 S N 2.898 118.527 115.700 -0.118 0.000 2.498 58 S HA -0.022 4.448 4.470 0.000 0.000 0.314 58 S C 1.394 175.963 174.600 -0.052 0.000 1.141 58 S CA -0.015 58.159 58.200 -0.044 0.000 1.087 58 S CB -0.132 63.071 63.200 0.004 0.000 1.178 58 S HN 0.774 nan 8.310 nan 0.000 0.533 59 T N 2.411 116.937 114.554 -0.046 0.000 2.680 59 T HA -0.262 4.089 4.350 0.000 0.000 0.268 59 T C 1.480 176.165 174.700 -0.025 0.000 1.033 59 T CA 1.834 63.908 62.100 -0.044 0.000 1.152 59 T CB -0.650 68.199 68.868 -0.031 0.000 0.859 59 T HN 0.652 nan 8.240 nan 0.000 0.452 60 E N 1.435 121.633 120.200 -0.003 0.000 2.209 60 E HA -0.080 4.270 4.350 0.000 0.000 0.196 60 E C 1.482 178.116 176.600 0.057 0.000 0.993 60 E CA 1.627 58.035 56.400 0.013 0.000 0.819 60 E CB -0.407 29.283 29.700 -0.017 0.000 0.745 60 E HN 0.726 nan 8.360 nan 0.000 0.477 61 T N -2.162 112.426 114.554 0.058 0.000 3.087 61 T HA 0.307 4.657 4.350 0.000 0.000 0.283 61 T C 1.029 175.722 174.700 -0.012 0.000 0.956 61 T CA -0.002 62.126 62.100 0.046 0.000 0.894 61 T CB 0.863 69.772 68.868 0.069 0.000 1.160 61 T HN 0.242 nan 8.240 nan 0.000 0.532 62 G N 2.451 111.214 108.800 -0.062 0.000 2.200 62 G HA2 -0.324 3.636 3.960 0.000 0.000 0.268 62 G HA3 -0.324 3.636 3.960 0.000 0.000 0.268 62 G C 0.025 174.783 174.900 -0.237 0.000 0.986 62 G CA 0.526 45.537 45.100 -0.148 0.000 0.677 62 G HN 0.581 nan 8.290 nan 0.000 0.532 63 Q N -1.110 118.606 119.800 -0.141 0.000 2.368 63 Q HA 0.584 4.924 4.340 0.000 0.000 0.237 63 Q C -0.341 175.547 176.000 -0.188 0.000 0.987 63 Q CA -0.310 55.451 55.803 -0.070 0.000 0.896 63 Q CB 0.668 29.412 28.738 0.010 0.000 1.241 63 Q HN 0.439 nan 8.270 nan 0.000 0.485 64 Y N 0.181 120.493 120.300 0.019 0.000 2.419 64 Y HA 0.334 4.884 4.550 0.000 0.000 0.328 64 Y C -0.276 175.589 175.900 -0.058 0.000 1.162 64 Y CA -1.123 56.989 58.100 0.020 0.000 1.174 64 Y CB 0.779 39.285 38.460 0.075 0.000 1.228 64 Y HN 0.456 nan 8.280 nan 0.000 0.473 65 L N 2.770 124.067 121.223 0.124 0.000 2.361 65 L HA 0.651 4.991 4.340 0.000 0.000 0.278 65 L C -0.309 176.615 176.870 0.090 0.000 1.113 65 L CA 0.062 54.926 54.840 0.040 0.000 0.849 65 L CB -0.513 41.534 42.059 -0.020 0.000 1.155 65 L HN 0.712 nan 8.230 nan 0.000 0.452 66 A N 6.264 128.964 122.820 -0.200 0.000 2.498 66 A HA 0.754 5.075 4.320 0.000 0.000 0.298 66 A C -1.054 176.417 177.584 -0.188 0.000 1.075 66 A CA -0.695 51.118 52.037 -0.373 0.000 0.714 66 A CB 1.491 19.926 19.000 -0.941 0.000 1.299 66 A HN 0.734 nan 8.150 nan 0.000 0.407 67 M N 2.817 122.492 119.600 0.125 0.000 2.134 67 M HA 0.337 4.817 4.480 0.000 0.000 0.310 67 M C -0.681 175.902 176.300 0.471 0.000 0.966 67 M CA -0.693 54.817 55.300 0.349 0.000 0.922 67 M CB 0.937 33.775 32.600 0.396 0.000 1.537 67 M HN 0.992 nan 8.290 nan 0.000 0.424 68 D N 2.703 123.407 120.400 0.507 0.000 2.314 68 D HA -0.026 4.614 4.640 0.000 0.000 0.252 68 D C 0.920 177.372 176.300 0.253 0.000 1.295 68 D CA 0.359 54.540 54.000 0.302 0.000 0.995 68 D CB 0.027 40.840 40.800 0.022 0.000 1.125 68 D HN 0.657 nan 8.370 nan 0.000 0.537 69 T N -4.480 110.187 114.554 0.187 0.000 3.284 69 T HA 0.062 4.412 4.350 0.000 0.000 0.252 69 T C 0.252 175.065 174.700 0.187 0.000 1.144 69 T CA 0.111 62.330 62.100 0.198 0.000 1.021 69 T CB -0.315 68.664 68.868 0.185 0.000 0.984 69 T HN 0.374 nan 8.240 nan 0.000 0.545 70 D N 0.214 120.671 120.400 0.095 0.000 2.500 70 D HA 0.242 4.882 4.640 0.000 0.000 0.217 70 D C 1.482 177.566 176.300 -0.361 0.000 1.159 70 D CA 0.434 54.423 54.000 -0.018 0.000 0.828 70 D CB 0.777 41.556 40.800 -0.035 0.000 1.039 70 D HN 0.538 nan 8.370 nan 0.000 0.512 71 G N 2.025 110.588 108.800 -0.395 0.000 2.176 71 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 71 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 71 G C 0.192 174.960 174.900 -0.221 0.000 0.979 71 G CA 0.257 44.992 45.100 -0.609 0.000 0.641 71 G HN 0.313 nan 8.290 nan 0.000 0.530 72 L N 0.962 122.139 121.223 -0.076 0.000 2.397 72 L HA 0.707 5.047 4.340 0.000 0.000 0.271 72 L C 0.631 177.593 176.870 0.153 0.000 1.148 72 L CA -0.503 54.346 54.840 0.015 0.000 0.825 72 L CB 0.600 42.670 42.059 0.019 0.000 1.117 72 L HN 0.164 nan 8.230 nan 0.000 0.456 73 L N 5.552 126.856 121.223 0.134 0.000 2.334 73 L HA 0.467 4.807 4.340 0.000 0.000 0.277 73 L C -0.783 176.229 176.870 0.237 0.000 1.075 73 L CA -0.478 54.460 54.840 0.163 0.000 0.804 73 L CB 1.018 43.119 42.059 0.070 0.000 1.174 73 L HN 0.729 nan 8.230 nan 0.000 0.438 74 Y N 0.128 120.470 120.300 0.070 0.000 2.705 74 Y HA 0.767 5.317 4.550 0.000 0.000 0.332 74 Y C -0.359 175.586 175.900 0.075 0.000 1.221 74 Y CA -1.541 56.592 58.100 0.055 0.000 1.059 74 Y CB 1.360 39.849 38.460 0.049 0.000 1.298 74 Y HN 0.425 nan 8.280 nan 0.000 0.459 75 G N 1.388 110.266 108.800 0.130 0.000 2.468 75 G HA2 0.495 4.455 3.960 0.000 0.000 0.320 75 G HA3 0.495 4.455 3.960 0.000 0.000 0.320 75 G C -1.063 173.937 174.900 0.166 0.000 1.137 75 G CA -0.516 44.612 45.100 0.045 0.000 0.984 75 G HN 0.922 nan 8.290 nan 0.000 0.462 76 S N 1.652 117.409 115.700 0.094 0.000 2.541 76 S HA 0.310 4.780 4.470 0.000 0.000 0.283 76 S C 1.071 175.828 174.600 0.262 0.000 1.196 76 S CA -0.631 57.714 58.200 0.243 0.000 1.062 76 S CB 1.970 65.294 63.200 0.207 0.000 1.009 76 S HN 0.628 nan 8.310 nan 0.000 0.502 77 Q N 1.756 121.691 119.800 0.224 0.000 2.331 77 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 77 Q C 0.628 176.817 176.000 0.314 0.000 0.944 77 Q CA 0.849 56.791 55.803 0.232 0.000 0.892 77 Q CB -0.863 27.960 28.738 0.141 0.000 0.983 77 Q HN 0.789 nan 8.270 nan 0.000 0.482 78 T N -1.228 113.444 114.554 0.196 0.000 2.925 78 T HA 0.520 4.870 4.350 0.000 0.000 0.285 78 T C -2.522 172.041 174.700 -0.227 0.000 1.021 78 T CA -2.308 59.822 62.100 0.050 0.000 1.042 78 T CB 1.682 70.560 68.868 0.016 0.000 1.037 78 T HN -0.004 nan 8.240 nan 0.000 0.481 79 P HA 0.166 nan 4.420 nan 0.000 0.212 79 P C -0.085 177.103 177.300 -0.186 0.000 1.816 79 P CA -0.535 62.151 63.100 -0.691 0.000 0.944 79 P CB -0.442 30.691 31.700 -0.946 0.000 1.896 80 N N 0.423 119.056 118.700 -0.113 0.000 2.263 80 N HA -0.095 4.645 4.740 0.000 0.000 0.239 80 N C 1.057 176.537 175.510 -0.050 0.000 1.317 80 N CA -0.361 52.659 53.050 -0.049 0.000 0.909 80 N CB 0.740 39.220 38.487 -0.012 0.000 1.171 80 N HN -0.067 nan 8.380 nan 0.000 0.492 81 E N 0.095 120.261 120.200 -0.057 0.000 2.160 81 E HA -0.222 4.128 4.350 0.000 0.000 0.195 81 E C 1.083 177.567 176.600 -0.193 0.000 0.991 81 E CA 1.536 57.872 56.400 -0.105 0.000 0.810 81 E CB -0.200 29.443 29.700 -0.095 0.000 0.742 81 E HN 0.602 nan 8.360 nan 0.000 0.466 82 E N -0.876 119.243 120.200 -0.135 0.000 2.515 82 E HA -0.105 4.245 4.350 0.000 0.000 0.201 82 E C 0.965 177.360 176.600 -0.342 0.000 1.071 82 E CA 0.539 56.854 56.400 -0.142 0.000 0.880 82 E CB -0.126 29.625 29.700 0.085 0.000 0.828 82 E HN 0.360 nan 8.360 nan 0.000 0.540 83 C N 0.572 119.627 119.300 -0.408 0.000 2.906 83 C HA 0.217 4.677 4.460 0.000 0.000 0.274 83 C C 0.584 174.987 174.990 -0.977 0.000 1.257 83 C CA -0.649 58.039 59.018 -0.550 0.000 1.695 83 C CB -0.726 26.828 27.740 -0.310 0.000 1.958 83 C HN 0.219 nan 8.230 nan 0.000 0.619 84 L N 1.003 121.648 121.223 -0.963 0.000 2.307 84 L HA 0.645 4.985 4.340 0.000 0.000 0.282 84 L C -0.986 175.418 176.870 -0.777 0.000 1.051 84 L CA 0.020 54.348 54.840 -0.853 0.000 0.804 84 L CB 0.281 42.044 42.059 -0.494 0.000 1.197 84 L HN 0.071 nan 8.230 nan 0.000 0.431 85 F N 4.345 124.185 119.950 -0.183 0.000 2.576 85 F HA 0.494 5.021 4.527 0.000 0.000 0.313 85 F C -0.549 175.273 175.800 0.037 0.000 1.078 85 F CA -0.743 57.231 58.000 -0.043 0.000 0.921 85 F CB 1.627 40.633 39.000 0.009 0.000 1.232 85 F HN 0.137 nan 8.300 nan 0.000 0.459 86 L N 2.384 123.755 121.223 0.247 0.000 2.261 86 L HA 0.304 4.644 4.340 0.000 0.000 0.289 86 L C 0.118 177.106 176.870 0.196 0.000 1.059 86 L CA -0.259 54.679 54.840 0.163 0.000 0.816 86 L CB 0.947 43.050 42.059 0.073 0.000 1.191 86 L HN 0.662 nan 8.230 nan 0.000 0.431 87 E N 5.307 125.620 120.200 0.188 0.000 2.194 87 E HA 0.243 4.593 4.350 0.000 0.000 0.284 87 E C -0.774 175.822 176.600 -0.007 0.000 1.035 87 E CA -0.662 55.768 56.400 0.049 0.000 0.836 87 E CB 0.702 30.485 29.700 0.138 0.000 1.070 87 E HN 0.424 nan 8.360 nan 0.000 0.401 88 R N 3.597 124.064 120.500 -0.054 0.000 2.803 88 R HA 0.422 4.762 4.340 0.000 0.000 0.276 88 R C -0.678 175.606 176.300 -0.028 0.000 0.978 88 R CA -1.070 55.039 56.100 0.015 0.000 0.939 88 R CB 1.402 31.765 30.300 0.105 0.000 1.179 88 R HN 0.593 nan 8.270 nan 0.000 0.472 89 L N 1.631 122.862 121.223 0.013 0.000 2.275 89 L HA 0.366 4.706 4.340 0.000 0.000 0.288 89 L C -0.507 176.384 176.870 0.034 0.000 1.046 89 L CA -0.078 54.771 54.840 0.015 0.000 0.805 89 L CB 0.837 42.913 42.059 0.028 0.000 1.193 89 L HN 0.345 nan 8.230 nan 0.000 0.426 90 E N 3.890 124.107 120.200 0.029 0.000 2.266 90 E HA 0.242 4.592 4.350 0.000 0.000 0.268 90 E C -0.686 175.927 176.600 0.021 0.000 0.879 90 E CA -0.533 55.876 56.400 0.013 0.000 0.762 90 E CB 1.762 31.441 29.700 -0.035 0.000 1.199 90 E HN 0.650 nan 8.360 nan 0.000 0.422 91 E N 1.679 121.875 120.200 -0.008 0.000 2.252 91 E HA -0.310 4.040 4.350 0.000 0.000 0.218 91 E C -0.236 176.313 176.600 -0.085 0.000 1.253 91 E CA 0.818 57.208 56.400 -0.016 0.000 0.705 91 E CB -1.578 28.116 29.700 -0.011 0.000 1.172 91 E HN 0.783 nan 8.360 nan 0.000 0.369 92 N N -1.101 117.590 118.700 -0.015 0.000 2.889 92 N HA -0.326 4.414 4.740 0.000 0.000 0.234 92 N C 0.679 176.235 175.510 0.077 0.000 0.915 92 N CA 1.721 54.800 53.050 0.049 0.000 1.025 92 N CB -0.814 37.764 38.487 0.151 0.000 1.073 92 N HN 0.776 nan 8.380 nan 0.000 0.613 93 H N -4.188 114.872 119.070 -0.017 0.000 3.606 93 H HA 0.178 4.734 4.556 0.000 0.000 0.271 93 H C -1.253 173.947 175.328 -0.213 0.000 1.145 93 H CA -0.447 55.517 56.048 -0.140 0.000 1.059 93 H CB -0.735 28.885 29.762 -0.237 0.000 2.988 93 H HN 0.168 nan 8.280 nan 0.000 0.767 94 Y N 1.365 121.587 120.300 -0.129 0.000 2.485 94 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 94 Y C 0.224 176.098 175.900 -0.043 0.000 0.998 94 Y CA -0.876 57.197 58.100 -0.045 0.000 1.059 94 Y CB 1.550 39.940 38.460 -0.117 0.000 1.234 94 Y HN 0.083 nan 8.280 nan 0.000 0.461 95 N N 0.776 119.567 118.700 0.153 0.000 2.370 95 N HA 0.472 5.212 4.740 0.000 0.000 0.303 95 N C -0.958 174.450 175.510 -0.171 0.000 1.103 95 N CA -0.449 52.530 53.050 -0.119 0.000 0.848 95 N CB 2.075 40.392 38.487 -0.283 0.000 1.235 95 N HN 0.711 nan 8.380 nan 0.000 0.496 96 T N -1.126 113.248 114.554 -0.300 0.000 2.876 96 T HA 0.626 4.977 4.350 0.000 0.000 0.289 96 T C -1.208 173.384 174.700 -0.180 0.000 1.014 96 T CA -0.609 61.454 62.100 -0.062 0.000 0.986 96 T CB 0.698 69.602 68.868 0.059 0.000 1.021 96 T HN 0.291 nan 8.240 nan 0.000 0.458 97 Y N 2.128 122.576 120.300 0.247 0.000 2.326 97 Y HA 0.576 5.126 4.550 0.000 0.000 0.329 97 Y C 0.010 176.032 175.900 0.202 0.000 0.973 97 Y CA -1.293 56.882 58.100 0.125 0.000 1.162 97 Y CB 1.357 39.697 38.460 -0.200 0.000 1.147 97 Y HN 0.818 nan 8.280 nan 0.000 0.456 98 I N 2.143 122.857 120.570 0.240 0.000 2.385 98 I HA 0.388 4.558 4.170 0.000 0.000 0.294 98 I C 0.265 176.523 176.117 0.235 0.000 0.988 98 I CA -0.385 60.873 61.300 -0.071 0.000 1.265 98 I CB 1.128 38.750 38.000 -0.631 0.000 1.388 98 I HN 0.613 nan 8.210 nan 0.000 0.480 99 S N 5.933 121.814 115.700 0.303 0.000 2.546 99 S HA -0.031 4.440 4.470 0.000 0.000 0.290 99 S C 1.112 175.707 174.600 -0.008 0.000 1.262 99 S CA 0.140 58.481 58.200 0.234 0.000 1.083 99 S CB 0.389 63.797 63.200 0.347 0.000 0.859 99 S HN 0.835 nan 8.310 nan 0.000 0.495 100 K N 4.688 125.005 120.400 -0.138 0.000 2.057 100 K HA -0.074 4.246 4.320 0.000 0.000 0.206 100 K C 2.134 178.612 176.600 -0.203 0.000 1.050 100 K CA 1.368 57.566 56.287 -0.148 0.000 0.935 100 K CB -0.174 32.232 32.500 -0.157 0.000 0.715 100 K HN 0.685 nan 8.250 nan 0.000 0.439 101 K N -0.277 119.951 120.400 -0.286 0.000 2.057 101 K HA -0.151 4.169 4.320 0.000 0.000 0.207 101 K C 0.615 176.886 176.600 -0.547 0.000 1.049 101 K CA 1.329 57.364 56.287 -0.421 0.000 0.931 101 K CB 0.020 32.207 32.500 -0.522 0.000 0.714 101 K HN 0.380 nan 8.250 nan 0.000 0.440 102 H N -0.613 118.362 119.070 -0.158 0.000 2.503 102 H HA 0.242 4.798 4.556 0.000 0.000 0.296 102 H C 1.119 176.274 175.328 -0.289 0.000 1.097 102 H CA 0.319 56.189 56.048 -0.297 0.000 1.055 102 H CB 0.730 30.256 29.762 -0.393 0.000 1.580 102 H HN 0.277 nan 8.280 nan 0.000 0.546 103 A N 1.758 124.484 122.820 -0.157 0.000 1.892 103 A HA -0.237 4.083 4.320 0.000 0.000 0.218 103 A C 2.367 179.838 177.584 -0.188 0.000 1.188 103 A CA 1.878 53.818 52.037 -0.163 0.000 0.631 103 A CB -0.188 18.727 19.000 -0.142 0.000 0.822 103 A HN 0.512 nan 8.150 nan 0.000 0.447 104 E N 0.740 120.825 120.200 -0.191 0.000 2.267 104 E HA -0.226 4.124 4.350 0.000 0.000 0.197 104 E C 1.318 177.792 176.600 -0.210 0.000 0.998 104 E CA 1.669 57.962 56.400 -0.178 0.000 0.830 104 E CB -0.343 29.261 29.700 -0.161 0.000 0.751 104 E HN 0.701 nan 8.360 nan 0.000 0.491 105 K N 0.513 120.708 120.400 -0.342 0.000 2.393 105 K HA 0.072 4.392 4.320 0.000 0.000 0.193 105 K C 0.273 176.765 176.600 -0.181 0.000 1.026 105 K CA 0.183 56.205 56.287 -0.441 0.000 1.064 105 K CB -0.067 31.712 32.500 -1.203 0.000 0.833 105 K HN 0.111 nan 8.250 nan 0.000 0.521 106 N N 0.538 119.164 118.700 -0.124 0.000 2.726 106 N HA -0.130 4.610 4.740 0.000 0.000 0.253 106 N C -1.768 173.931 175.510 0.314 0.000 1.059 106 N CA 0.094 53.132 53.050 -0.019 0.000 0.701 106 N CB -0.388 38.057 38.487 -0.070 0.000 0.899 106 N HN 0.165 nan 8.380 nan 0.000 0.548 107 W N 1.717 122.937 121.300 -0.132 0.000 2.329 107 W HA 0.511 5.171 4.660 0.000 0.000 0.312 107 W C -0.078 176.427 176.519 -0.023 0.000 1.054 107 W CA -0.324 57.031 57.345 0.017 0.000 1.245 107 W CB 0.107 29.588 29.460 0.034 0.000 1.255 107 W HN 0.039 nan 8.180 nan 0.000 0.436 108 F N 0.935 121.038 119.950 0.254 0.000 2.594 108 F HA 0.552 5.079 4.527 0.000 0.000 0.335 108 F C 0.338 176.219 175.800 0.136 0.000 1.058 108 F CA -1.605 56.520 58.000 0.208 0.000 0.981 108 F CB 0.458 39.563 39.000 0.174 0.000 1.289 108 F HN -0.295 nan 8.300 nan 0.000 0.490 109 V N 1.517 121.617 119.914 0.310 0.000 2.521 109 V HA 0.550 4.671 4.120 0.000 0.000 0.286 109 V C 0.409 176.685 176.094 0.303 0.000 1.034 109 V CA 0.100 62.467 62.300 0.111 0.000 1.045 109 V CB 0.127 31.797 31.823 -0.255 0.000 0.974 109 V HN 0.873 nan 8.190 nan 0.000 0.480 110 G N 4.403 113.342 108.800 0.231 0.000 2.690 110 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 110 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 110 G C -1.693 173.273 174.900 0.110 0.000 1.403 110 G CA -0.734 44.483 45.100 0.196 0.000 0.864 110 G HN 0.565 nan 8.290 nan 0.000 0.480 111 L N 1.064 122.282 121.223 -0.008 0.000 2.438 111 L HA 0.431 4.771 4.340 0.000 0.000 0.270 111 L C 0.231 177.027 176.870 -0.122 0.000 0.972 111 L CA -0.966 53.830 54.840 -0.074 0.000 0.831 111 L CB 2.433 44.425 42.059 -0.112 0.000 1.273 111 L HN 0.424 nan 8.230 nan 0.000 0.405 112 K N 1.719 122.050 120.400 -0.114 0.000 2.187 112 K HA 0.116 4.436 4.320 0.000 0.000 0.247 112 K C 0.707 177.246 176.600 -0.101 0.000 1.019 112 K CA -0.318 55.908 56.287 -0.101 0.000 0.893 112 K CB 0.999 33.447 32.500 -0.085 0.000 1.025 112 K HN 0.479 nan 8.250 nan 0.000 0.500 113 K N 1.150 121.511 120.400 -0.064 0.000 2.103 113 K HA -0.215 4.106 4.320 0.000 0.000 0.207 113 K C 1.541 178.176 176.600 0.058 0.000 1.048 113 K CA 2.120 58.397 56.287 -0.017 0.000 0.930 113 K CB -0.226 32.256 32.500 -0.030 0.000 0.716 113 K HN 0.641 nan 8.250 nan 0.000 0.444 114 N N -1.032 117.661 118.700 -0.011 0.000 2.449 114 N HA -0.025 4.716 4.740 0.000 0.000 0.191 114 N C 0.829 176.226 175.510 -0.187 0.000 1.161 114 N CA 0.454 53.498 53.050 -0.010 0.000 0.863 114 N CB 0.486 38.957 38.487 -0.027 0.000 0.980 114 N HN 0.143 nan 8.380 nan 0.000 0.458 115 G N 0.153 108.644 108.800 -0.515 0.000 2.179 115 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 115 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 115 G C 0.014 174.660 174.900 -0.423 0.000 0.977 115 G CA 0.424 44.896 45.100 -1.048 0.000 0.641 115 G HN 0.636 nan 8.290 nan 0.000 0.533 116 S N -0.664 114.897 115.700 -0.231 0.000 2.578 116 S HA 0.585 5.055 4.470 0.000 0.000 0.283 116 S C 0.905 175.444 174.600 -0.103 0.000 1.195 116 S CA -0.283 57.839 58.200 -0.131 0.000 1.050 116 S CB 1.890 65.039 63.200 -0.084 0.000 1.012 116 S HN 1.629 nan 8.310 nan 0.000 0.511 117 C N 2.369 121.632 119.300 -0.061 0.000 2.597 117 C HA 0.228 4.688 4.460 0.000 0.000 0.412 117 C C 0.554 175.520 174.990 -0.041 0.000 1.348 117 C CA -0.098 58.901 59.018 -0.031 0.000 1.769 117 C CB -1.029 26.706 27.740 -0.007 0.000 2.641 117 C HN 0.990 nan 8.230 nan 0.000 0.612 118 K N 5.199 125.581 120.400 -0.030 0.000 2.292 118 K HA 0.279 4.599 4.320 0.000 0.000 0.270 118 K C 0.191 176.754 176.600 -0.062 0.000 1.062 118 K CA -0.425 55.836 56.287 -0.043 0.000 0.916 118 K CB 0.293 32.771 32.500 -0.035 0.000 1.166 118 K HN 0.767 nan 8.250 nan 0.000 0.458 119 R N 2.432 122.873 120.500 -0.097 0.000 2.466 119 R HA -0.125 4.215 4.340 0.000 0.000 0.280 119 R C 1.239 177.377 176.300 -0.271 0.000 0.926 119 R CA 0.836 56.829 56.100 -0.179 0.000 1.127 119 R CB -0.182 30.012 30.300 -0.178 0.000 0.871 119 R HN 1.026 nan 8.270 nan 0.000 0.421 120 G N 5.366 113.888 108.800 -0.462 0.000 2.529 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 120 G C -0.871 173.494 174.900 -0.891 0.000 1.177 120 G CA 0.507 45.185 45.100 -0.702 0.000 0.773 120 G HN 0.507 nan 8.290 nan 0.000 0.573 121 P HA -0.003 nan 4.420 nan 0.000 0.234 121 P C 1.323 178.587 177.300 -0.061 0.000 1.167 121 P CA 0.758 63.650 63.100 -0.346 0.000 0.763 121 P CB 0.048 31.663 31.700 -0.142 0.000 0.835 122 R N -0.314 120.117 120.500 -0.115 0.000 2.254 122 R HA 0.068 4.408 4.340 0.000 0.000 0.195 122 R C 1.373 177.697 176.300 0.041 0.000 0.957 122 R CA 0.464 56.553 56.100 -0.019 0.000 1.024 122 R CB -0.221 30.049 30.300 -0.050 0.000 0.952 122 R HN 0.259 nan 8.270 nan 0.000 0.484 123 T N -1.390 113.194 114.554 0.051 0.000 2.788 123 T HA 0.140 4.490 4.350 0.000 0.000 0.287 123 T C -0.243 174.635 174.700 0.296 0.000 1.007 123 T CA -0.260 61.926 62.100 0.143 0.000 1.005 123 T CB 1.493 70.485 68.868 0.207 0.000 1.012 123 T HN 0.145 nan 8.240 nan 0.000 0.530 124 H N -0.210 118.950 119.070 0.149 0.000 3.057 124 H HA 0.109 4.665 4.556 0.000 0.000 0.308 124 H C -1.924 173.411 175.328 0.011 0.000 1.276 124 H CA -0.853 55.326 56.048 0.218 0.000 1.325 124 H CB 0.788 30.645 29.762 0.158 0.000 1.963 124 H HN 0.862 nan 8.280 nan 0.000 0.524 125 Y N 3.418 123.836 120.300 0.197 0.000 2.745 125 Y HA 0.275 4.825 4.550 0.000 0.000 0.335 125 Y C 1.136 177.101 175.900 0.108 0.000 1.212 125 Y CA 2.313 60.434 58.100 0.037 0.000 1.535 125 Y CB -0.305 38.290 38.460 0.225 0.000 1.220 125 Y HN 0.881 nan 8.280 nan 0.000 0.531 126 G N 3.798 112.309 108.800 -0.482 0.000 2.541 126 G HA2 -0.209 3.752 3.960 0.000 0.000 0.201 126 G HA3 -0.209 3.752 3.960 0.000 0.000 0.201 126 G C -0.079 174.646 174.900 -0.293 0.000 1.026 126 G CA -0.204 44.635 45.100 -0.435 0.000 0.687 126 G HN 0.603 nan 8.290 nan 0.000 0.492 127 Q N 1.390 121.058 119.800 -0.220 0.000 2.286 127 Q HA 0.249 4.590 4.340 0.000 0.000 0.290 127 Q C 0.924 176.781 176.000 -0.237 0.000 1.049 127 Q CA 0.109 55.800 55.803 -0.187 0.000 0.923 127 Q CB 0.752 29.416 28.738 -0.123 0.000 1.183 127 Q HN 0.226 nan 8.270 nan 0.000 0.383 128 K N 1.562 121.829 120.400 -0.221 0.000 2.360 128 K HA -0.137 4.183 4.320 0.000 0.000 0.201 128 K C 1.544 177.985 176.600 -0.264 0.000 1.046 128 K CA 1.048 57.180 56.287 -0.259 0.000 0.945 128 K CB -0.154 32.212 32.500 -0.223 0.000 0.750 128 K HN 0.661 nan 8.250 nan 0.000 0.464 129 A N 1.560 124.254 122.820 -0.210 0.000 2.168 129 A HA -0.030 4.290 4.320 0.000 0.000 0.215 129 A C 1.943 179.423 177.584 -0.173 0.000 1.152 129 A CA 0.553 52.472 52.037 -0.196 0.000 0.716 129 A CB -0.578 18.348 19.000 -0.124 0.000 0.794 129 A HN 0.439 nan 8.150 nan 0.000 0.465 130 I N -3.670 116.798 120.570 -0.170 0.000 3.860 130 I HA 0.314 4.484 4.170 0.000 0.000 0.319 130 I C -0.198 175.935 176.117 0.027 0.000 1.279 130 I CA -0.142 61.125 61.300 -0.056 0.000 1.220 130 I CB 0.019 37.830 38.000 -0.314 0.000 1.027 130 I HN -0.044 nan 8.210 nan 0.000 0.428 131 L N 2.389 123.508 121.223 -0.173 0.000 2.283 131 L HA 0.397 4.737 4.340 0.000 0.000 0.287 131 L C -0.787 176.003 176.870 -0.134 0.000 1.073 131 L CA -0.158 54.590 54.840 -0.153 0.000 0.822 131 L CB 0.303 42.098 42.059 -0.440 0.000 1.186 131 L HN 0.037 nan 8.230 nan 0.000 0.436 132 F N 3.484 123.497 119.950 0.104 0.000 2.497 132 F HA 0.568 5.095 4.527 0.000 0.000 0.331 132 F C -0.136 175.860 175.800 0.325 0.000 1.060 132 F CA -0.794 57.326 58.000 0.199 0.000 0.989 132 F CB 1.702 40.855 39.000 0.256 0.000 1.245 132 F HN 0.160 nan 8.300 nan 0.000 0.486 133 L N 4.930 126.458 121.223 0.509 0.000 2.372 133 L HA 0.542 4.882 4.340 0.000 0.000 0.273 133 L C -2.597 174.476 176.870 0.338 0.000 0.989 133 L CA -2.299 52.773 54.840 0.386 0.000 0.841 133 L CB 1.549 43.852 42.059 0.408 0.000 1.225 133 L HN 0.188 nan 8.230 nan 0.000 0.414 134 P HA 0.197 nan 4.420 nan 0.000 0.275 134 P C -0.967 176.429 177.300 0.160 0.000 1.276 134 P CA 0.011 63.239 63.100 0.214 0.000 0.782 134 P CB 0.662 32.467 31.700 0.175 0.000 0.851 135 L N 6.749 128.081 121.223 0.182 0.000 2.334 135 L HA 0.551 4.892 4.340 0.000 0.000 0.275 135 L C -1.820 175.107 176.870 0.095 0.000 1.036 135 L CA -2.419 52.497 54.840 0.127 0.000 0.807 135 L CB 1.916 44.080 42.059 0.174 0.000 1.231 135 L HN 0.222 nan 8.230 nan 0.000 0.438 136 P HA 0.269 nan 4.420 nan 0.000 0.278 136 P C -0.982 176.326 177.300 0.012 0.000 1.258 136 P CA -0.335 62.783 63.100 0.030 0.000 0.811 136 P CB 1.738 33.447 31.700 0.014 0.000 1.063 137 V N 0.000 119.915 119.914 0.002 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 137 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556