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 3imb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 3.765 124.214 120.400 0.080 0.000 2.227 2 K HA 0.566 4.881 4.320 -0.009 0.000 0.280 2 K C -1.484 175.194 176.600 0.130 0.000 1.041 2 K CA -0.425 55.886 56.287 0.040 0.000 0.905 2 K CB 0.704 33.191 32.500 -0.021 0.000 1.068 2 K HN 0.540 nan 8.250 nan 0.000 0.470 3 I N 5.280 125.880 120.570 0.050 0.000 2.306 3 I HA 0.211 4.376 4.170 -0.009 0.000 0.288 3 I C -0.681 175.504 176.117 0.114 0.000 1.036 3 I CA -0.316 61.045 61.300 0.101 0.000 1.221 3 I CB 0.378 38.384 38.000 0.009 0.000 1.385 3 I HN 0.506 nan 8.210 nan 0.000 0.472 4 W N 5.230 126.562 121.300 0.053 0.000 2.202 4 W HA 0.420 5.075 4.660 -0.008 0.000 0.332 4 W C 1.030 177.682 176.519 0.222 0.000 1.263 4 W CA -0.151 57.294 57.345 0.167 0.000 1.223 4 W CB 0.682 30.316 29.460 0.289 0.000 1.128 4 W HN 0.543 nan 8.180 nan 0.000 0.573 5 S N 1.767 117.705 115.700 0.398 0.000 2.669 5 S HA 0.278 4.743 4.470 -0.009 0.000 0.270 5 S C 1.099 175.990 174.600 0.484 0.000 1.225 5 S CA -0.615 57.806 58.200 0.368 0.000 0.991 5 S CB 1.594 64.903 63.200 0.183 0.000 0.987 5 S HN 0.613 nan 8.310 nan 0.000 0.552 6 K N 0.542 121.166 120.400 0.373 0.000 2.025 6 K HA -0.133 4.182 4.320 -0.009 0.000 0.207 6 K C 2.130 178.809 176.600 0.131 0.000 1.049 6 K CA 1.590 57.975 56.287 0.163 0.000 0.933 6 K CB -0.426 32.140 32.500 0.110 0.000 0.714 6 K HN 0.829 nan 8.250 nan 0.000 0.438 7 E N 0.633 120.918 120.200 0.142 0.000 2.070 7 E HA -0.264 4.081 4.350 -0.009 0.000 0.197 7 E C 1.634 178.327 176.600 0.154 0.000 1.004 7 E CA 1.844 58.314 56.400 0.117 0.000 0.805 7 E CB 0.052 29.806 29.700 0.090 0.000 0.744 7 E HN 0.423 nan 8.360 nan 0.000 0.451 8 E N -0.294 120.035 120.200 0.215 0.000 2.106 8 E HA -0.149 4.196 4.350 -0.009 0.000 0.192 8 E C 2.229 179.126 176.600 0.494 0.000 0.984 8 E CA 1.199 57.776 56.400 0.295 0.000 0.806 8 E CB 0.133 29.972 29.700 0.232 0.000 0.750 8 E HN 0.172 nan 8.360 nan 0.000 0.458 9 V N 1.037 121.235 119.914 0.473 0.000 2.307 9 V HA -0.219 3.896 4.120 -0.009 0.000 0.245 9 V C 2.384 178.573 176.094 0.158 0.000 1.045 9 V CA 1.249 63.735 62.300 0.309 0.000 1.024 9 V CB -0.391 31.448 31.823 0.026 0.000 0.651 9 V HN 0.116 nan 8.190 nan 0.000 0.449 10 V N 0.821 120.796 119.914 0.101 0.000 2.287 10 V HA -0.284 3.831 4.120 -0.009 0.000 0.248 10 V C 2.388 178.602 176.094 0.201 0.000 1.053 10 V CA 2.290 64.646 62.300 0.093 0.000 1.027 10 V CB -0.946 30.941 31.823 0.107 0.000 0.646 10 V HN 0.563 nan 8.190 nan 0.000 0.447 11 N N 0.174 118.985 118.700 0.184 0.000 2.104 11 N HA -0.200 4.534 4.740 -0.009 0.000 0.190 11 N C 1.843 177.418 175.510 0.110 0.000 1.024 11 N CA 1.544 54.688 53.050 0.157 0.000 0.853 11 N CB -0.372 38.179 38.487 0.107 0.000 1.008 11 N HN 0.383 nan 8.380 nan 0.000 0.424 12 K N 1.156 121.598 120.400 0.071 0.000 2.057 12 K HA 0.110 4.425 4.320 -0.009 0.000 0.206 12 K C 2.029 178.503 176.600 -0.211 0.000 1.050 12 K CA 0.618 56.824 56.287 -0.135 0.000 0.935 12 K CB -0.420 31.858 32.500 -0.369 0.000 0.715 12 K HN 0.108 nan 8.250 nan 0.000 0.439 13 L N -0.365 120.799 121.223 -0.100 0.000 2.042 13 L HA -0.236 4.099 4.340 -0.009 0.000 0.210 13 L C 2.175 178.973 176.870 -0.120 0.000 1.076 13 L CA 1.728 56.502 54.840 -0.110 0.000 0.749 13 L CB -0.507 41.474 42.059 -0.130 0.000 0.893 13 L HN 0.363 nan 8.230 nan 0.000 0.432 14 H N -0.896 118.157 119.070 -0.028 0.000 2.321 14 H HA -0.211 4.340 4.556 -0.009 0.000 0.300 14 H C 2.249 177.572 175.328 -0.008 0.000 1.087 14 H CA 1.729 57.771 56.048 -0.011 0.000 1.319 14 H CB 0.073 29.830 29.762 -0.007 0.000 1.379 14 H HN 0.316 nan 8.280 nan 0.000 0.501 15 E N 0.857 121.113 120.200 0.094 0.000 2.065 15 E HA -0.231 4.114 4.350 -0.009 0.000 0.201 15 E C 2.017 178.627 176.600 0.017 0.000 1.016 15 E CA 1.905 58.323 56.400 0.030 0.000 0.818 15 E CB -0.191 29.497 29.700 -0.021 0.000 0.749 15 E HN 0.457 nan 8.360 nan 0.000 0.453 16 I N 0.735 121.287 120.570 -0.030 0.000 2.127 16 I HA -0.298 3.866 4.170 -0.009 0.000 0.241 16 I C 2.832 179.021 176.117 0.120 0.000 1.075 16 I CA 1.520 62.821 61.300 0.001 0.000 1.334 16 I CB -0.441 37.503 38.000 -0.094 0.000 1.040 16 I HN 0.170 nan 8.210 nan 0.000 0.405 17 K N 1.072 121.544 120.400 0.120 0.000 2.063 17 K HA -0.217 4.098 4.320 -0.009 0.000 0.208 17 K C 1.820 178.571 176.600 0.252 0.000 1.048 17 K CA 1.790 58.197 56.287 0.201 0.000 0.928 17 K CB -0.070 32.479 32.500 0.082 0.000 0.713 17 K HN 0.266 nan 8.250 nan 0.000 0.442 18 N N 1.112 119.901 118.700 0.148 0.000 2.364 18 N HA -0.112 4.622 4.740 -0.009 0.000 0.183 18 N C 1.107 176.653 175.510 0.060 0.000 1.022 18 N CA 0.988 54.102 53.050 0.106 0.000 0.883 18 N CB 0.031 38.568 38.487 0.083 0.000 0.965 18 N HN 0.298 nan 8.380 nan 0.000 0.438 19 K N 0.190 120.627 120.400 0.062 0.000 2.288 19 K HA 0.066 4.381 4.320 -0.009 0.000 0.201 19 K C 1.268 177.858 176.600 -0.017 0.000 1.048 19 K CA 0.527 56.836 56.287 0.036 0.000 0.956 19 K CB 0.017 32.554 32.500 0.060 0.000 0.746 19 K HN 0.207 nan 8.250 nan 0.000 0.461 20 G N 1.071 109.801 108.800 -0.116 0.000 2.512 20 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.254 20 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.254 20 G C -0.786 173.909 174.900 -0.342 0.000 1.199 20 G CA -0.314 44.475 45.100 -0.519 0.000 0.941 20 G HN 0.217 nan 8.290 nan 0.000 0.569 21 Y N 1.012 121.198 120.300 -0.190 0.000 2.480 21 Y HA 0.529 5.075 4.550 -0.005 0.000 0.341 21 Y C 1.224 177.155 175.900 0.051 0.000 1.031 21 Y CA -0.074 58.008 58.100 -0.030 0.000 1.295 21 Y CB 0.467 38.891 38.460 -0.061 0.000 1.162 21 Y HN 0.464 nan 8.280 nan 0.000 0.523 22 L N 3.804 125.179 121.223 0.252 0.000 2.325 22 L HA 0.471 4.806 4.340 -0.009 0.000 0.279 22 L C 0.404 177.458 176.870 0.305 0.000 1.054 22 L CA -0.674 54.323 54.840 0.262 0.000 0.804 22 L CB 1.380 43.626 42.059 0.312 0.000 1.200 22 L HN 0.621 nan 8.230 nan 0.000 0.436 23 S N 1.275 117.113 115.700 0.230 0.000 2.730 23 S HA 0.618 5.082 4.470 -0.009 0.000 0.284 23 S C -0.370 174.376 174.600 0.244 0.000 1.153 23 S CA -0.856 57.471 58.200 0.211 0.000 0.995 23 S CB 1.798 65.071 63.200 0.121 0.000 1.058 23 S HN 0.240 nan 8.310 nan 0.000 0.552 24 V N 2.854 122.907 119.914 0.233 0.000 2.348 24 V HA 0.352 4.467 4.120 -0.009 0.000 0.270 24 V C -2.257 173.936 176.094 0.166 0.000 1.037 24 V CA -1.676 60.766 62.300 0.237 0.000 0.872 24 V CB 0.190 32.208 31.823 0.324 0.000 1.002 24 V HN 0.756 nan 8.190 nan 0.000 0.464 25 P HA 0.057 nan 4.420 nan 0.000 0.265 25 P C 1.229 178.605 177.300 0.128 0.000 1.187 25 P CA 0.297 63.464 63.100 0.111 0.000 0.766 25 P CB 0.492 32.249 31.700 0.095 0.000 0.820 26 T N 0.690 115.301 114.554 0.096 0.000 2.759 26 T HA -0.169 4.175 4.350 -0.009 0.000 0.269 26 T C 1.183 175.960 174.700 0.128 0.000 1.042 26 T CA 1.867 64.029 62.100 0.103 0.000 1.140 26 T CB -0.666 68.240 68.868 0.063 0.000 0.864 26 T HN 0.622 nan 8.240 nan 0.000 0.455 27 D N 0.742 121.201 120.400 0.098 0.000 2.219 27 D HA -0.067 4.568 4.640 -0.009 0.000 0.205 27 D C 1.913 178.268 176.300 0.090 0.000 0.970 27 D CA 0.847 54.897 54.000 0.083 0.000 0.851 27 D CB -0.286 40.550 40.800 0.061 0.000 0.943 27 D HN 0.417 nan 8.370 nan 0.000 0.488 28 M N -0.447 119.221 119.600 0.113 0.000 2.394 28 M HA 0.078 4.553 4.480 -0.009 0.000 0.266 28 M C 0.479 176.855 176.300 0.127 0.000 1.098 28 M CA -0.134 55.229 55.300 0.105 0.000 1.149 28 M CB 0.053 32.717 32.600 0.107 0.000 1.369 28 M HN -0.139 nan 8.290 nan 0.000 0.450 29 F N 3.536 123.518 119.950 0.053 0.000 2.602 29 F HA -0.040 4.482 4.527 -0.008 0.000 0.385 29 F C 1.168 176.999 175.800 0.050 0.000 1.063 29 F CA 0.565 58.601 58.000 0.060 0.000 1.233 29 F CB 0.331 39.368 39.000 0.061 0.000 1.067 29 F HN 0.166 nan 8.300 nan 0.000 0.564 30 R N 2.495 122.471 120.500 -0.874 0.000 2.521 30 R HA 0.154 4.489 4.340 -0.009 0.000 0.436 30 R C -0.442 175.439 176.300 -0.699 0.000 0.917 30 R CA 0.157 55.855 56.100 -0.671 0.000 1.080 30 R CB -0.916 29.231 30.300 -0.255 0.000 1.530 30 R HN 0.582 nan 8.270 nan 0.000 0.596 31 T N 0.797 114.626 114.554 -1.209 0.000 3.704 31 T HA -0.187 4.158 4.350 -0.009 0.000 0.388 31 T C -0.739 173.849 174.700 -0.186 0.000 0.763 31 T CA 1.703 63.528 62.100 -0.458 0.000 2.005 31 T CB -1.162 67.594 68.868 -0.186 0.000 1.752 31 T HN 0.681 nan 8.240 nan 0.000 0.747 32 D N -0.229 120.090 120.400 -0.135 0.000 2.593 32 D HA 0.381 5.016 4.640 -0.009 0.000 0.251 32 D C 0.795 177.116 176.300 0.035 0.000 1.140 32 D CA -0.884 53.087 54.000 -0.048 0.000 0.855 32 D CB 1.180 41.934 40.800 -0.076 0.000 1.267 32 D HN 0.001 nan 8.370 nan 0.000 0.532 33 D N 2.549 122.976 120.400 0.046 0.000 2.158 33 D HA -0.131 4.503 4.640 -0.009 0.000 0.197 33 D C 1.714 178.056 176.300 0.070 0.000 0.995 33 D CA 1.336 55.380 54.000 0.073 0.000 0.846 33 D CB 0.017 40.851 40.800 0.057 0.000 0.941 33 D HN 0.634 nan 8.370 nan 0.000 0.456 34 G N 0.591 109.416 108.800 0.042 0.000 2.848 34 G HA2 -0.064 3.891 3.960 -0.009 0.000 0.208 34 G HA3 -0.064 3.891 3.960 -0.009 0.000 0.208 34 G C 1.592 176.484 174.900 -0.014 0.000 1.152 34 G CA -0.026 45.086 45.100 0.021 0.000 0.789 34 G HN 0.213 nan 8.290 nan 0.000 0.531 35 V N 0.251 120.160 119.914 -0.009 0.000 2.490 35 V HA -0.167 3.947 4.120 -0.009 0.000 0.250 35 V C 2.732 178.677 176.094 -0.249 0.000 1.061 35 V CA 1.906 64.175 62.300 -0.052 0.000 1.064 35 V CB -0.009 31.854 31.823 0.065 0.000 0.670 35 V HN 0.241 nan 8.190 nan 0.000 0.461 36 V N 0.805 120.495 119.914 -0.374 0.000 2.324 36 V HA -0.210 3.905 4.120 -0.009 0.000 0.250 36 V C 2.414 178.428 176.094 -0.133 0.000 1.060 36 V CA 2.742 64.727 62.300 -0.525 0.000 1.042 36 V CB -0.916 30.764 31.823 -0.238 0.000 0.650 36 V HN 0.611 nan 8.190 nan 0.000 0.450 37 G N -1.838 106.917 108.800 -0.075 0.000 2.421 37 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.217 37 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.217 37 G C 1.437 176.300 174.900 -0.063 0.000 1.143 37 G CA 0.582 45.650 45.100 -0.055 0.000 0.784 37 G HN 0.521 nan 8.290 nan 0.000 0.541 38 Q N 0.400 120.166 119.800 -0.055 0.000 2.050 38 Q HA -0.003 4.332 4.340 -0.009 0.000 0.202 38 Q C 2.697 178.681 176.000 -0.026 0.000 0.980 38 Q CA 0.837 56.620 55.803 -0.033 0.000 0.840 38 Q CB -0.385 28.343 28.738 -0.017 0.000 0.898 38 Q HN 0.560 nan 8.270 nan 0.000 0.424 39 I N 0.452 121.001 120.570 -0.035 0.000 2.179 39 I HA -0.284 3.880 4.170 -0.009 0.000 0.242 39 I C 2.328 178.431 176.117 -0.024 0.000 1.088 39 I CA 0.716 62.023 61.300 0.011 0.000 1.357 39 I CB -0.360 37.667 38.000 0.045 0.000 1.051 39 I HN 0.147 nan 8.210 nan 0.000 0.409 40 L N 0.968 122.128 121.223 -0.105 0.000 2.012 40 L HA -0.238 4.097 4.340 -0.009 0.000 0.210 40 L C 2.381 179.192 176.870 -0.099 0.000 1.073 40 L CA 1.928 56.571 54.840 -0.328 0.000 0.748 40 L CB -0.675 41.119 42.059 -0.440 0.000 0.891 40 L HN 0.204 nan 8.230 nan 0.000 0.431 41 E N -0.916 119.232 120.200 -0.086 0.000 2.058 41 E HA -0.241 4.103 4.350 -0.009 0.000 0.194 41 E C 2.213 178.834 176.600 0.035 0.000 0.997 41 E CA 1.187 57.563 56.400 -0.041 0.000 0.801 41 E CB -0.080 29.591 29.700 -0.049 0.000 0.746 41 E HN 0.375 nan 8.360 nan 0.000 0.450 42 R N 0.637 121.150 120.500 0.021 0.000 2.081 42 R HA -0.100 4.235 4.340 -0.009 0.000 0.235 42 R C 2.195 178.515 176.300 0.034 0.000 1.131 42 R CA 0.934 57.056 56.100 0.036 0.000 0.960 42 R CB -0.693 29.627 30.300 0.034 0.000 0.856 42 R HN 0.291 nan 8.270 nan 0.000 0.436 43 Q N -0.389 119.414 119.800 0.004 0.000 2.181 43 Q HA -0.091 4.244 4.340 -0.009 0.000 0.205 43 Q C 1.590 177.506 176.000 -0.141 0.000 0.980 43 Q CA 1.193 56.952 55.803 -0.072 0.000 0.862 43 Q CB -0.184 28.465 28.738 -0.147 0.000 0.905 43 Q HN 0.331 nan 8.270 nan 0.000 0.429 44 F N -0.523 119.350 119.950 -0.127 0.000 2.692 44 F HA 0.205 4.726 4.527 -0.009 0.000 0.303 44 F C 1.432 177.263 175.800 0.052 0.000 1.114 44 F CA 0.450 58.372 58.000 -0.129 0.000 1.361 44 F CB 0.341 39.117 39.000 -0.373 0.000 1.063 44 F HN 0.173 nan 8.300 nan 0.000 0.550 45 G N 0.585 109.489 108.800 0.173 0.000 2.153 45 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.252 45 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.252 45 G C -0.028 174.963 174.900 0.151 0.000 0.994 45 G CA 0.254 45.453 45.100 0.164 0.000 0.698 45 G HN 0.150 nan 8.290 nan 0.000 0.521 46 V N 2.090 122.078 119.914 0.124 0.000 2.368 46 V HA 0.404 4.518 4.120 -0.009 0.000 0.266 46 V C 0.579 176.701 176.094 0.046 0.000 1.045 46 V CA -0.807 61.539 62.300 0.077 0.000 0.899 46 V CB 1.448 33.285 31.823 0.023 0.000 1.006 46 V HN 0.357 nan 8.190 nan 0.000 0.470 47 Q N 2.205 122.031 119.800 0.043 0.000 2.318 47 Q HA 0.287 4.622 4.340 -0.009 0.000 0.222 47 Q C 0.267 176.277 176.000 0.017 0.000 1.003 47 Q CA -0.453 55.368 55.803 0.030 0.000 0.936 47 Q CB 0.917 29.674 28.738 0.031 0.000 1.204 47 Q HN 0.820 nan 8.270 nan 0.000 0.524 48 E N 1.053 121.261 120.200 0.012 0.000 2.465 48 E HA -0.001 4.343 4.350 -0.009 0.000 0.260 48 E C -0.747 175.855 176.600 0.003 0.000 0.980 48 E CA 0.166 56.569 56.400 0.004 0.000 0.927 48 E CB 0.247 29.949 29.700 0.004 0.000 0.934 48 E HN 0.605 nan 8.360 nan 0.000 0.459 49 N N 1.692 120.391 118.700 -0.001 0.000 2.610 49 N HA 0.246 4.981 4.740 -0.009 0.000 0.264 49 N C -1.215 174.292 175.510 -0.005 0.000 1.348 49 N CA -0.873 52.177 53.050 -0.001 0.000 0.819 49 N CB 0.816 39.305 38.487 0.003 0.000 1.521 49 N HN 0.364 nan 8.380 nan 0.000 0.497 50 N N -0.571 118.126 118.700 -0.004 0.000 2.291 50 N HA 0.205 4.939 4.740 -0.009 0.000 0.244 50 N C -0.537 174.974 175.510 0.001 0.000 1.216 50 N CA -0.540 52.506 53.050 -0.006 0.000 0.879 50 N CB -0.312 38.167 38.487 -0.014 0.000 1.167 50 N HN 0.721 nan 8.380 nan 0.000 0.515 51 I N -2.794 117.778 120.570 0.002 0.000 2.696 51 I HA 0.322 4.487 4.170 -0.009 0.000 0.284 51 I C 0.976 177.095 176.117 0.003 0.000 1.129 51 I CA -0.150 61.150 61.300 0.001 0.000 1.410 51 I CB 0.777 38.778 38.000 0.001 0.000 1.399 51 I HN -0.120 nan 8.210 nan 0.000 0.579 52 T N 5.154 119.706 114.554 -0.005 0.000 2.894 52 T HA 0.205 4.550 4.350 -0.009 0.000 0.258 52 T C 0.923 175.604 174.700 -0.032 0.000 1.043 52 T CA 0.507 62.598 62.100 -0.014 0.000 1.141 52 T CB -0.349 68.503 68.868 -0.026 0.000 0.873 52 T HN 0.483 nan 8.240 nan 0.000 0.449 53 L N 1.199 122.403 121.223 -0.031 0.000 2.483 53 L HA 0.316 4.651 4.340 -0.009 0.000 0.277 53 L C 1.240 178.093 176.870 -0.028 0.000 1.248 53 L CA -0.716 54.102 54.840 -0.036 0.000 0.825 53 L CB -0.421 41.623 42.059 -0.026 0.000 1.096 53 L HN 0.140 nan 8.230 nan 0.000 0.512 54 G N 0.480 109.261 108.800 -0.032 0.000 2.299 54 G HA2 0.052 4.007 3.960 -0.009 0.000 0.256 54 G HA3 0.052 4.007 3.960 -0.009 0.000 0.256 54 G C 0.685 175.572 174.900 -0.023 0.000 1.259 54 G CA -0.141 44.943 45.100 -0.026 0.000 0.943 54 G HN 0.937 nan 8.290 nan 0.000 0.479 55 D N 1.778 122.155 120.400 -0.037 0.000 2.378 55 D HA -0.130 4.505 4.640 -0.009 0.000 0.222 55 D C 1.525 177.807 176.300 -0.029 0.000 0.980 55 D CA 0.586 54.565 54.000 -0.036 0.000 0.907 55 D CB 0.008 40.769 40.800 -0.064 0.000 0.899 55 D HN 0.426 nan 8.370 nan 0.000 0.527 56 L N -0.910 120.287 121.223 -0.043 0.000 2.818 56 L HA 0.429 4.763 4.340 -0.009 0.000 0.243 56 L C 1.713 178.676 176.870 0.156 0.000 1.185 56 L CA -0.013 54.843 54.840 0.028 0.000 0.988 56 L CB 0.201 42.168 42.059 -0.153 0.000 1.292 56 L HN 0.242 nan 8.230 nan 0.000 0.519 57 G N 0.893 109.728 108.800 0.058 0.000 5.452 57 G HA2 -0.406 3.549 3.960 -0.009 0.000 0.310 57 G HA3 -0.406 3.549 3.960 -0.009 0.000 0.310 57 G C 0.954 175.781 174.900 -0.123 0.000 1.392 57 G CA 0.682 45.782 45.100 0.000 0.000 0.942 57 G HN 0.384 nan 8.290 nan 0.000 0.776 58 E N 0.110 120.136 120.200 -0.290 0.000 2.371 58 E HA 0.276 4.621 4.350 -0.009 0.000 0.194 58 E C -0.020 176.133 176.600 -0.745 0.000 1.012 58 E CA 0.255 56.291 56.400 -0.608 0.000 0.860 58 E CB 0.070 29.204 29.700 -0.943 0.000 0.811 58 E HN 0.416 nan 8.360 nan 0.000 0.502 59 F N -0.194 119.746 119.950 -0.016 0.000 2.603 59 F HA 0.375 4.897 4.527 -0.008 0.000 0.317 59 F C -0.177 175.552 175.800 -0.119 0.000 1.066 59 F CA -1.331 56.623 58.000 -0.077 0.000 0.941 59 F CB 1.354 40.280 39.000 -0.122 0.000 1.291 59 F HN -0.309 nan 8.300 nan 0.000 0.472 60 E N 1.465 121.710 120.200 0.074 0.000 2.158 60 E HA 0.541 4.886 4.350 -0.009 0.000 0.271 60 E C -1.866 174.661 176.600 -0.123 0.000 0.911 60 E CA -0.678 55.702 56.400 -0.033 0.000 0.767 60 E CB 1.572 31.270 29.700 -0.003 0.000 1.120 60 E HN 0.569 nan 8.360 nan 0.000 0.405 61 L N 4.439 125.530 121.223 -0.220 0.000 2.292 61 L HA 0.499 4.834 4.340 -0.009 0.000 0.284 61 L C -1.058 175.670 176.870 -0.236 0.000 1.065 61 L CA -0.032 54.604 54.840 -0.340 0.000 0.806 61 L CB 0.591 42.333 42.059 -0.529 0.000 1.175 61 L HN 0.432 nan 8.230 nan 0.000 0.431 62 K N 3.977 124.235 120.400 -0.236 0.000 2.443 62 K HA 0.668 4.983 4.320 -0.009 0.000 0.252 62 K C -0.538 175.941 176.600 -0.202 0.000 0.933 62 K CA -0.536 55.645 56.287 -0.176 0.000 0.792 62 K CB 2.007 34.425 32.500 -0.137 0.000 1.185 62 K HN 0.760 nan 8.250 nan 0.000 0.425 63 G N 1.566 110.290 108.800 -0.127 0.000 2.416 63 G HA2 0.769 4.724 3.960 -0.009 0.000 0.329 63 G HA3 0.769 4.724 3.960 -0.009 0.000 0.329 63 G C -1.006 173.881 174.900 -0.021 0.000 1.173 63 G CA -0.537 44.536 45.100 -0.045 0.000 0.929 63 G HN 0.471 nan 8.290 nan 0.000 0.475 64 M N 1.644 121.249 119.600 0.009 0.000 2.322 64 M HA 0.408 4.883 4.480 -0.009 0.000 0.285 64 M C -0.659 175.774 176.300 0.220 0.000 1.119 64 M CA -0.711 54.643 55.300 0.090 0.000 0.953 64 M CB 2.098 34.733 32.600 0.058 0.000 1.701 64 M HN 0.522 nan 8.290 nan 0.000 0.479 65 R N 2.288 122.917 120.500 0.216 0.000 2.489 65 R HA 0.084 4.419 4.340 -0.009 0.000 0.287 65 R C 0.070 176.505 176.300 0.225 0.000 1.053 65 R CA -0.155 56.076 56.100 0.219 0.000 1.036 65 R CB 0.133 30.553 30.300 0.201 0.000 0.966 65 R HN 0.490 nan 8.270 nan 0.000 0.432 66 N N 3.245 122.055 118.700 0.183 0.000 3.027 66 N HA -0.054 4.681 4.740 -0.009 0.000 0.309 66 N C -0.648 174.885 175.510 0.038 0.000 1.222 66 N CA 0.123 53.231 53.050 0.098 0.000 1.187 66 N CB 0.110 38.623 38.487 0.043 0.000 1.458 66 N HN 0.235 nan 8.380 nan 0.000 0.535 67 R N 0.884 121.415 120.500 0.052 0.000 2.594 67 R HA 0.018 4.353 4.340 -0.009 0.000 0.272 67 R C 1.366 177.662 176.300 -0.007 0.000 1.074 67 R CA -0.164 55.951 56.100 0.025 0.000 1.105 67 R CB 0.497 30.820 30.300 0.038 0.000 1.008 67 R HN 0.390 nan 8.270 nan 0.000 0.472 68 K N 1.103 121.496 120.400 -0.011 0.000 2.057 68 K HA -0.031 4.284 4.320 -0.009 0.000 0.206 68 K C 0.118 176.704 176.600 -0.024 0.000 1.050 68 K CA 1.465 57.737 56.287 -0.025 0.000 0.935 68 K CB 0.224 32.712 32.500 -0.019 0.000 0.715 68 K HN 0.593 nan 8.250 nan 0.000 0.439 69 A N 2.062 124.876 122.820 -0.011 0.000 2.322 69 A HA 0.294 4.608 4.320 -0.009 0.000 0.327 69 A C -1.076 176.510 177.584 0.004 0.000 1.394 69 A CA -0.620 51.411 52.037 -0.008 0.000 0.921 69 A CB 0.418 19.413 19.000 -0.007 0.000 1.153 69 A HN 0.153 nan 8.150 nan 0.000 0.523 70 K N 1.683 122.087 120.400 0.007 0.000 2.218 70 K HA 0.391 4.706 4.320 -0.009 0.000 0.276 70 K C 0.298 176.916 176.600 0.030 0.000 1.022 70 K CA -0.241 56.065 56.287 0.032 0.000 0.946 70 K CB 1.038 33.569 32.500 0.052 0.000 1.000 70 K HN 0.654 nan 8.250 nan 0.000 0.468 71 S N 2.047 117.771 115.700 0.039 0.000 2.572 71 S HA -0.003 4.462 4.470 -0.009 0.000 0.267 71 S C 0.405 175.027 174.600 0.037 0.000 1.361 71 S CA -0.505 57.714 58.200 0.032 0.000 1.009 71 S CB 0.209 63.432 63.200 0.038 0.000 0.888 71 S HN 0.486 nan 8.310 nan 0.000 0.553 72 N N 0.717 119.429 118.700 0.021 0.000 2.444 72 N HA 0.172 4.907 4.740 -0.009 0.000 0.255 72 N C -0.417 175.111 175.510 0.030 0.000 1.255 72 N CA -0.453 52.608 53.050 0.017 0.000 0.933 72 N CB 0.025 38.506 38.487 -0.009 0.000 1.143 72 N HN 0.457 nan 8.380 nan 0.000 0.453 73 L N 0.908 122.148 121.223 0.029 0.000 2.313 73 L HA 0.243 4.578 4.340 -0.009 0.000 0.282 73 L C -0.088 176.778 176.870 -0.007 0.000 1.092 73 L CA 0.093 54.948 54.840 0.024 0.000 0.831 73 L CB 0.304 42.384 42.059 0.034 0.000 1.159 73 L HN 0.384 nan 8.230 nan 0.000 0.442 74 T N 6.972 121.520 114.554 -0.010 0.000 2.737 74 T HA 0.249 4.593 4.350 -0.009 0.000 0.296 74 T C 1.477 176.126 174.700 -0.085 0.000 0.922 74 T CA -0.094 61.964 62.100 -0.069 0.000 1.079 74 T CB 0.394 69.225 68.868 -0.060 0.000 0.892 74 T HN 0.599 nan 8.240 nan 0.000 0.514 75 L N 3.418 124.560 121.223 -0.136 0.000 2.084 75 L HA 0.282 4.617 4.340 -0.009 0.000 0.202 75 L C 0.422 177.352 176.870 0.100 0.000 1.074 75 L CA 0.863 55.690 54.840 -0.021 0.000 0.757 75 L CB -0.024 42.007 42.059 -0.047 0.000 0.918 75 L HN 0.712 nan 8.230 nan 0.000 0.444 76 F N -4.096 115.770 119.950 -0.140 0.000 2.926 76 F HA 0.477 4.999 4.527 -0.008 0.000 0.321 76 F C -0.852 174.776 175.800 -0.287 0.000 1.168 76 F CA -1.384 56.540 58.000 -0.126 0.000 0.890 76 F CB 0.876 39.871 39.000 -0.008 0.000 1.357 76 F HN -0.224 nan 8.300 nan 0.000 0.468 77 H N 0.606 119.801 119.070 0.208 0.000 2.569 77 H HA 0.709 5.260 4.556 -0.009 0.000 0.357 77 H C -1.337 174.178 175.328 0.312 0.000 1.153 77 H CA -1.013 55.104 56.048 0.114 0.000 1.193 77 H CB 2.270 32.035 29.762 0.006 0.000 1.602 77 H HN 0.569 nan 8.280 nan 0.000 0.523 78 K N 2.074 122.714 120.400 0.400 0.000 2.571 78 K HA 0.163 4.478 4.320 -0.009 0.000 0.252 78 K C -1.153 175.724 176.600 0.462 0.000 0.956 78 K CA -0.796 55.743 56.287 0.420 0.000 0.822 78 K CB 1.414 34.229 32.500 0.524 0.000 1.286 78 K HN 0.689 nan 8.250 nan 0.000 0.439 79 K N 3.876 124.430 120.400 0.256 0.000 2.219 79 K HA 0.414 4.729 4.320 -0.009 0.000 0.258 79 K C -2.101 174.346 176.600 -0.255 0.000 1.008 79 K CA -1.392 54.954 56.287 0.098 0.000 0.928 79 K CB 0.135 32.640 32.500 0.008 0.000 0.983 79 K HN 0.299 nan 8.250 nan 0.000 0.484 80 P HA -0.084 nan 4.420 nan 0.000 0.268 80 P C 0.907 177.916 177.300 -0.485 0.000 1.205 80 P CA -0.386 61.992 63.100 -1.203 0.000 0.771 80 P CB 0.943 31.826 31.700 -1.361 0.000 0.858 81 V N -0.140 119.575 119.914 -0.330 0.000 3.041 81 V HA 0.328 4.443 4.120 -0.009 0.000 0.260 81 V C 0.741 176.761 176.094 -0.123 0.000 1.105 81 V CA 1.155 63.366 62.300 -0.148 0.000 1.125 81 V CB -1.103 30.683 31.823 -0.061 0.000 0.730 81 V HN 0.698 nan 8.190 nan 0.000 0.479 82 A N -1.606 121.121 122.820 -0.155 0.000 2.594 82 A HA 0.807 5.122 4.320 -0.009 0.000 0.295 82 A C 0.197 177.749 177.584 -0.053 0.000 1.071 82 A CA 0.133 52.134 52.037 -0.060 0.000 0.685 82 A CB 0.912 19.921 19.000 0.015 0.000 1.285 82 A HN 1.870 nan 8.150 nan 0.000 0.405 83 G N 0.271 109.084 108.800 0.021 0.000 2.484 83 G HA2 -0.000 3.954 3.960 -0.009 0.000 0.225 83 G HA3 -0.000 3.954 3.960 -0.009 0.000 0.225 83 G C -0.503 174.362 174.900 -0.058 0.000 1.250 83 G CA -0.178 44.950 45.100 0.047 0.000 0.926 83 G HN 1.080 nan 8.290 nan 0.000 0.581 84 Q N 1.582 121.320 119.800 -0.104 0.000 2.337 84 Q HA 0.385 4.720 4.340 -0.009 0.000 0.270 84 Q C 1.245 177.188 176.000 -0.094 0.000 1.002 84 Q CA 0.803 56.564 55.803 -0.071 0.000 0.888 84 Q CB 0.701 29.413 28.738 -0.043 0.000 1.222 84 Q HN 1.060 nan 8.270 nan 0.000 0.400 85 T N -2.182 112.340 114.554 -0.053 0.000 2.813 85 T HA 0.149 4.493 4.350 -0.009 0.000 0.297 85 T C 1.501 176.198 174.700 -0.006 0.000 1.036 85 T CA -0.696 61.373 62.100 -0.051 0.000 1.044 85 T CB 0.574 69.427 68.868 -0.025 0.000 0.993 85 T HN 0.289 nan 8.240 nan 0.000 0.535 86 V N 1.869 121.788 119.914 0.009 0.000 2.332 86 V HA -0.144 3.971 4.120 -0.009 0.000 0.248 86 V C 2.629 178.786 176.094 0.105 0.000 1.055 86 V CA 1.389 63.737 62.300 0.079 0.000 1.038 86 V CB -0.902 30.977 31.823 0.093 0.000 0.651 86 V HN 0.790 nan 8.190 nan 0.000 0.450 87 I N -0.077 120.537 120.570 0.073 0.000 2.286 87 I HA -0.256 3.909 4.170 -0.009 0.000 0.248 87 I C 2.594 178.812 176.117 0.168 0.000 1.115 87 I CA 1.612 62.985 61.300 0.121 0.000 1.392 87 I CB -1.239 36.797 38.000 0.061 0.000 1.065 87 I HN 0.458 nan 8.210 nan 0.000 0.418 88 Q N 0.370 120.225 119.800 0.091 0.000 2.124 88 Q HA -0.170 4.164 4.340 -0.009 0.000 0.202 88 Q C 2.396 178.447 176.000 0.086 0.000 0.977 88 Q CA 1.408 57.247 55.803 0.060 0.000 0.850 88 Q CB -0.056 28.698 28.738 0.027 0.000 0.901 88 Q HN 0.494 nan 8.270 nan 0.000 0.429 89 I N -0.106 120.554 120.570 0.150 0.000 2.202 89 I HA -0.258 3.907 4.170 -0.009 0.000 0.242 89 I C 2.150 178.432 176.117 0.275 0.000 1.091 89 I CA 0.938 62.398 61.300 0.267 0.000 1.368 89 I CB -0.286 37.853 38.000 0.231 0.000 1.058 89 I HN 0.169 nan 8.210 nan 0.000 0.410 90 F N 2.541 122.524 119.950 0.054 0.000 2.065 90 F HA -0.302 4.220 4.527 -0.009 0.000 0.298 90 F C 2.332 178.100 175.800 -0.053 0.000 1.112 90 F CA 1.885 59.872 58.000 -0.023 0.000 1.212 90 F CB -0.568 38.390 39.000 -0.070 0.000 0.975 90 F HN 0.071 nan 8.300 nan 0.000 0.476 91 N N 0.517 119.118 118.700 -0.164 0.000 2.094 91 N HA -0.240 4.495 4.740 -0.009 0.000 0.191 91 N C 2.090 177.402 175.510 -0.330 0.000 1.023 91 N CA 1.769 54.651 53.050 -0.280 0.000 0.857 91 N CB -0.580 37.857 38.487 -0.083 0.000 1.013 91 N HN 0.422 nan 8.380 nan 0.000 0.426 92 R N -0.745 119.573 120.500 -0.302 0.000 2.066 92 R HA 0.065 4.400 4.340 -0.009 0.000 0.224 92 R C 1.204 177.122 176.300 -0.636 0.000 1.122 92 R CA 0.976 56.759 56.100 -0.528 0.000 0.974 92 R CB -0.066 29.788 30.300 -0.743 0.000 0.871 92 R HN 0.129 nan 8.270 nan 0.000 0.435 93 F N 0.142 119.988 119.950 -0.172 0.000 2.746 93 F HA 0.334 4.856 4.527 -0.009 0.000 0.297 93 F C 1.303 177.046 175.800 -0.095 0.000 1.113 93 F CA 0.054 57.987 58.000 -0.112 0.000 1.367 93 F CB 0.025 38.988 39.000 -0.062 0.000 1.111 93 F HN 0.044 nan 8.300 nan 0.000 0.590 94 G N -0.089 108.598 108.800 -0.188 0.000 2.636 94 G HA2 0.299 4.254 3.960 -0.009 0.000 0.246 94 G HA3 0.299 4.254 3.960 -0.009 0.000 0.246 94 G C -1.241 173.477 174.900 -0.302 0.000 1.216 94 G CA -0.026 44.789 45.100 -0.476 0.000 0.854 94 G HN 0.289 nan 8.290 nan 0.000 0.572 95 Y N -2.353 117.876 120.300 -0.119 0.000 2.562 95 Y HA 0.613 5.158 4.550 -0.009 0.000 0.345 95 Y C -0.745 175.144 175.900 -0.019 0.000 1.045 95 Y CA -1.739 56.326 58.100 -0.057 0.000 1.028 95 Y CB 1.123 39.581 38.460 -0.004 0.000 1.297 95 Y HN 0.376 nan 8.280 nan 0.000 0.463 96 V N 2.908 122.921 119.914 0.165 0.000 2.407 96 V HA 0.570 4.684 4.120 -0.009 0.000 0.278 96 V C -0.303 175.891 176.094 0.166 0.000 1.037 96 V CA -0.584 61.782 62.300 0.110 0.000 0.900 96 V CB 0.961 32.815 31.823 0.053 0.000 0.983 96 V HN 0.793 nan 8.190 nan 0.000 0.459 97 K N 5.631 126.132 120.400 0.167 0.000 2.572 97 K HA 0.452 4.767 4.320 -0.009 0.000 0.263 97 K C -3.101 173.583 176.600 0.140 0.000 0.932 97 K CA -1.693 54.699 56.287 0.175 0.000 0.838 97 K CB 2.920 35.589 32.500 0.282 0.000 1.366 97 K HN 0.293 nan 8.250 nan 0.000 0.425 98 P HA -0.054 nan 4.420 nan 0.000 0.266 98 P C -0.746 176.615 177.300 0.101 0.000 1.195 98 P CA -0.046 63.107 63.100 0.088 0.000 0.768 98 P CB 0.892 32.631 31.700 0.065 0.000 0.838 99 S N 2.213 117.968 115.700 0.092 0.000 2.573 99 S HA -0.047 4.418 4.470 -0.009 0.000 0.297 99 S C 1.169 175.805 174.600 0.061 0.000 1.280 99 S CA 0.207 58.458 58.200 0.086 0.000 1.061 99 S CB -0.307 62.937 63.200 0.073 0.000 0.812 99 S HN 0.356 nan 8.310 nan 0.000 0.500 100 S N 4.598 120.324 115.700 0.044 0.000 2.522 100 S HA 0.071 4.536 4.470 -0.009 0.000 0.227 100 S C 1.805 176.412 174.600 0.013 0.000 0.986 100 S CA 0.313 58.525 58.200 0.018 0.000 0.929 100 S CB -0.048 63.142 63.200 -0.015 0.000 0.769 100 S HN 0.727 nan 8.310 nan 0.000 0.529 101 R N 0.984 121.495 120.500 0.018 0.000 2.105 101 R HA 0.209 4.544 4.340 -0.009 0.000 0.214 101 R C 0.251 176.569 176.300 0.030 0.000 1.091 101 R CA 0.452 56.565 56.100 0.022 0.000 1.007 101 R CB 0.058 30.371 30.300 0.022 0.000 0.912 101 R HN 0.107 nan 8.270 nan 0.000 0.450 102 N N 0.834 119.555 118.700 0.035 0.000 2.623 102 N HA 0.150 4.885 4.740 -0.009 0.000 0.256 102 N C -2.271 173.262 175.510 0.038 0.000 1.045 102 N CA -2.265 50.806 53.050 0.036 0.000 0.863 102 N CB 1.672 40.182 38.487 0.037 0.000 1.182 102 N HN -0.177 nan 8.380 nan 0.000 0.523 103 P HA -0.025 nan 4.420 nan 0.000 0.228 103 P C 0.256 177.578 177.300 0.036 0.000 1.151 103 P CA 0.869 63.991 63.100 0.036 0.000 0.770 103 P CB 0.581 32.299 31.700 0.030 0.000 0.786 104 E N -0.774 119.446 120.200 0.033 0.000 2.502 104 E HA 0.064 4.409 4.350 -0.009 0.000 0.194 104 E C -0.030 176.591 176.600 0.035 0.000 1.062 104 E CA 0.174 56.593 56.400 0.031 0.000 0.867 104 E CB -0.070 29.646 29.700 0.027 0.000 0.888 104 E HN 0.059 nan 8.360 nan 0.000 0.510 105 V N 1.794 121.733 119.914 0.042 0.000 2.407 105 V HA 0.311 4.425 4.120 -0.009 0.000 0.291 105 V C -0.450 175.677 176.094 0.056 0.000 1.018 105 V CA -0.858 61.469 62.300 0.046 0.000 0.842 105 V CB 1.382 33.234 31.823 0.049 0.000 0.996 105 V HN 0.127 nan 8.190 nan 0.000 0.426 106 M N 6.662 126.294 119.600 0.054 0.000 2.180 106 M HA 0.496 4.971 4.480 -0.009 0.000 0.358 106 M C -0.378 175.965 176.300 0.072 0.000 1.233 106 M CA 0.171 55.509 55.300 0.063 0.000 1.114 106 M CB 0.477 33.109 32.600 0.053 0.000 1.594 106 M HN 0.421 nan 8.290 nan 0.000 0.467 107 K N 3.618 124.072 120.400 0.091 0.000 2.281 107 K HA 0.496 4.811 4.320 -0.009 0.000 0.242 107 K C -1.175 175.483 176.600 0.097 0.000 0.971 107 K CA -0.780 55.570 56.287 0.105 0.000 0.834 107 K CB 1.762 34.346 32.500 0.140 0.000 1.181 107 K HN 0.636 nan 8.250 nan 0.000 0.435 108 K N 1.735 122.198 120.400 0.105 0.000 2.182 108 K HA 0.332 4.646 4.320 -0.009 0.000 0.262 108 K C -0.976 175.689 176.600 0.109 0.000 0.957 108 K CA -0.434 55.886 56.287 0.054 0.000 0.842 108 K CB 0.888 33.405 32.500 0.029 0.000 1.099 108 K HN 0.420 nan 8.250 nan 0.000 0.438 109 K N 3.230 123.538 120.400 -0.153 0.000 2.469 109 K HA 0.439 4.754 4.320 -0.009 0.000 0.254 109 K C -1.656 174.541 176.600 -0.672 0.000 0.939 109 K CA -1.089 55.036 56.287 -0.270 0.000 0.812 109 K CB 1.879 34.348 32.500 -0.051 0.000 1.301 109 K HN 0.272 nan 8.250 nan 0.000 0.433 110 L N 2.823 123.766 121.223 -0.466 0.000 2.415 110 L HA 0.491 4.826 4.340 -0.009 0.000 0.268 110 L C -1.985 174.635 176.870 -0.418 0.000 0.984 110 L CA -0.276 54.361 54.840 -0.339 0.000 0.853 110 L CB 0.616 42.658 42.059 -0.030 0.000 1.215 110 L HN 0.522 nan 8.230 nan 0.000 0.419 111 F N 3.357 123.383 119.950 0.127 0.000 2.434 111 F HA 0.669 5.192 4.527 -0.007 0.000 0.367 111 F C 0.343 176.208 175.800 0.110 0.000 1.093 111 F CA -0.435 57.620 58.000 0.092 0.000 1.085 111 F CB 1.920 40.977 39.000 0.094 0.000 1.322 111 F HN 0.408 nan 8.300 nan 0.000 0.452 112 T N 1.465 116.124 114.554 0.175 0.000 2.923 112 T HA 0.553 4.898 4.350 -0.009 0.000 0.311 112 T C -0.816 173.891 174.700 0.010 0.000 1.183 112 T CA -0.366 61.793 62.100 0.098 0.000 1.020 112 T CB 1.333 70.254 68.868 0.089 0.000 1.165 112 T HN 0.326 nan 8.240 nan 0.000 0.482 113 T N 4.766 119.313 114.554 -0.012 0.000 2.771 113 T HA 0.616 4.961 4.350 -0.009 0.000 0.281 113 T C -0.242 174.419 174.700 -0.064 0.000 0.982 113 T CA -0.394 61.673 62.100 -0.055 0.000 0.978 113 T CB 0.242 69.080 68.868 -0.049 0.000 0.930 113 T HN 0.483 nan 8.240 nan 0.000 0.447 114 I N 3.193 123.703 120.570 -0.100 0.000 2.404 114 I HA 0.503 4.667 4.170 -0.009 0.000 0.293 114 I C 0.096 176.149 176.117 -0.106 0.000 0.992 114 I CA -0.837 60.402 61.300 -0.102 0.000 1.149 114 I CB 1.554 39.475 38.000 -0.131 0.000 1.315 114 I HN 0.308 nan 8.210 nan 0.000 0.446 115 K N 3.246 123.600 120.400 -0.076 0.000 2.375 115 K HA 0.615 4.930 4.320 -0.009 0.000 0.249 115 K C -0.079 176.491 176.600 -0.049 0.000 0.942 115 K CA -0.798 55.448 56.287 -0.068 0.000 0.806 115 K CB 2.284 34.751 32.500 -0.054 0.000 1.227 115 K HN 0.760 nan 8.250 nan 0.000 0.430 116 G N -0.596 108.177 108.800 -0.046 0.000 2.569 116 G HA2 0.395 4.350 3.960 -0.009 0.000 0.249 116 G HA3 0.395 4.350 3.960 -0.009 0.000 0.249 116 G C 0.800 175.681 174.900 -0.031 0.000 1.216 116 G CA 0.396 45.480 45.100 -0.028 0.000 0.845 116 G HN 0.760 nan 8.290 nan 0.000 0.568 117 G N -0.062 108.721 108.800 -0.029 0.000 2.217 117 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.246 117 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.246 117 G C 0.446 175.325 174.900 -0.035 0.000 0.990 117 G CA 0.968 46.048 45.100 -0.033 0.000 0.627 117 G HN 1.524 nan 8.290 nan 0.000 0.522 118 R N -0.994 119.485 120.500 -0.034 0.000 2.712 118 R HA 0.689 5.024 4.340 -0.009 0.000 0.272 118 R C -1.152 175.128 176.300 -0.034 0.000 1.032 118 R CA -1.199 54.880 56.100 -0.035 0.000 0.874 118 R CB 0.582 30.863 30.300 -0.031 0.000 1.256 118 R HN 0.227 nan 8.270 nan 0.000 0.468 119 L N 2.569 123.770 121.223 -0.036 0.000 2.312 119 L HA 0.328 4.663 4.340 -0.009 0.000 0.281 119 L C 0.296 177.152 176.870 -0.023 0.000 1.070 119 L CA -1.044 53.776 54.840 -0.033 0.000 0.805 119 L CB 1.019 43.051 42.059 -0.045 0.000 1.174 119 L HN 0.772 nan 8.230 nan 0.000 0.434 120 N N 2.537 121.227 118.700 -0.018 0.000 2.364 120 N HA -0.026 4.709 4.740 -0.009 0.000 0.264 120 N C 0.688 176.202 175.510 0.006 0.000 1.263 120 N CA -0.469 52.575 53.050 -0.010 0.000 0.959 120 N CB 0.088 38.565 38.487 -0.015 0.000 1.204 120 N HN 0.636 nan 8.380 nan 0.000 0.550 121 N N -0.039 118.666 118.700 0.010 0.000 2.364 121 N HA -0.148 4.587 4.740 -0.009 0.000 0.183 121 N C 1.071 176.613 175.510 0.054 0.000 1.022 121 N CA 0.913 53.975 53.050 0.020 0.000 0.883 121 N CB -0.343 38.146 38.487 0.003 0.000 0.965 121 N HN 0.606 nan 8.380 nan 0.000 0.438 122 L N -0.588 120.675 121.223 0.066 0.000 2.599 122 L HA 0.192 4.527 4.340 -0.009 0.000 0.230 122 L C 1.300 178.297 176.870 0.210 0.000 1.141 122 L CA 0.518 55.434 54.840 0.127 0.000 0.877 122 L CB -0.433 41.681 42.059 0.092 0.000 1.009 122 L HN 0.411 nan 8.230 nan 0.000 0.447 123 G N 0.521 109.401 108.800 0.134 0.000 2.141 123 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.242 123 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.242 123 G C 0.118 175.050 174.900 0.054 0.000 0.982 123 G CA -0.226 44.933 45.100 0.099 0.000 0.662 123 G HN 0.227 nan 8.290 nan 0.000 0.527 124 L N 0.428 121.664 121.223 0.021 0.000 2.334 124 L HA 0.808 5.142 4.340 -0.009 0.000 0.277 124 L C 0.571 177.432 176.870 -0.015 0.000 1.075 124 L CA -0.291 54.532 54.840 -0.027 0.000 0.804 124 L CB 1.956 43.938 42.059 -0.128 0.000 1.174 124 L HN 0.198 nan 8.230 nan 0.000 0.438 125 T N 2.771 117.338 114.554 0.021 0.000 2.843 125 T HA 0.625 4.970 4.350 -0.009 0.000 0.302 125 T C -1.151 173.597 174.700 0.080 0.000 1.232 125 T CA -0.499 61.618 62.100 0.028 0.000 1.009 125 T CB 1.248 70.128 68.868 0.020 0.000 1.254 125 T HN 0.338 nan 8.240 nan 0.000 0.504 126 L N 3.327 124.579 121.223 0.048 0.000 2.334 126 L HA 0.650 4.985 4.340 -0.009 0.000 0.276 126 L C 0.002 176.942 176.870 0.117 0.000 1.014 126 L CA -1.013 53.871 54.840 0.074 0.000 0.815 126 L CB 1.696 43.739 42.059 -0.027 0.000 1.268 126 L HN 0.564 nan 8.230 nan 0.000 0.428 127 N N 1.844 120.664 118.700 0.200 0.000 2.480 127 N HA 0.508 5.243 4.740 -0.009 0.000 0.289 127 N C -1.489 174.107 175.510 0.145 0.000 1.073 127 N CA -0.289 52.852 53.050 0.151 0.000 0.885 127 N CB 2.365 40.952 38.487 0.166 0.000 1.421 127 N HN 0.710 nan 8.380 nan 0.000 0.503 128 A N 3.602 126.465 122.820 0.071 0.000 2.260 128 A HA 0.398 4.713 4.320 -0.009 0.000 0.308 128 A C 0.873 178.454 177.584 -0.004 0.000 1.254 128 A CA -0.462 51.608 52.037 0.056 0.000 0.874 128 A CB 0.766 19.787 19.000 0.034 0.000 1.153 128 A HN 0.680 nan 8.150 nan 0.000 0.527 129 K N 1.278 121.663 120.400 -0.025 0.000 2.099 129 K HA 0.114 4.429 4.320 -0.009 0.000 0.203 129 K C 0.396 176.684 176.600 -0.520 0.000 1.047 129 K CA 1.346 57.492 56.287 -0.235 0.000 0.963 129 K CB -0.071 32.329 32.500 -0.166 0.000 0.759 129 K HN 0.891 nan 8.250 nan 0.000 0.451 130 H N -2.456 116.650 119.070 0.060 0.000 2.959 130 H HA 0.379 4.930 4.556 -0.009 0.000 0.296 130 H C 0.698 176.063 175.328 0.063 0.000 1.421 130 H CA -0.214 55.864 56.048 0.051 0.000 1.206 130 H CB 1.331 31.119 29.762 0.043 0.000 1.891 130 H HN -0.026 nan 8.280 nan 0.000 0.573 131 A N 0.474 123.413 122.820 0.198 0.000 1.972 131 A HA -0.179 4.136 4.320 -0.009 0.000 0.219 131 A C 2.144 179.823 177.584 0.159 0.000 1.169 131 A CA 2.082 54.205 52.037 0.143 0.000 0.635 131 A CB -0.825 18.240 19.000 0.108 0.000 0.810 131 A HN 0.645 nan 8.150 nan 0.000 0.446 132 S N -1.048 114.747 115.700 0.157 0.000 2.515 132 S HA -0.007 4.458 4.470 -0.009 0.000 0.231 132 S C 0.567 175.265 174.600 0.163 0.000 0.987 132 S CA 0.813 59.090 58.200 0.129 0.000 0.936 132 S CB -0.080 63.155 63.200 0.059 0.000 0.766 132 S HN 0.641 nan 8.310 nan 0.000 0.528 133 E N 0.285 120.612 120.200 0.212 0.000 2.580 133 E HA 0.477 4.822 4.350 -0.009 0.000 0.248 133 E C -1.607 175.117 176.600 0.206 0.000 1.018 133 E CA -0.463 56.065 56.400 0.212 0.000 0.775 133 E CB 0.667 30.504 29.700 0.227 0.000 1.378 133 E HN 0.410 nan 8.360 nan 0.000 0.401 134 I N 3.557 124.272 120.570 0.241 0.000 2.355 134 I HA 0.330 4.494 4.170 -0.009 0.000 0.288 134 I C -0.305 175.997 176.117 0.308 0.000 0.999 134 I CA -0.820 60.616 61.300 0.227 0.000 1.163 134 I CB 1.311 39.414 38.000 0.172 0.000 1.316 134 I HN 0.351 nan 8.210 nan 0.000 0.454 135 N N 6.208 125.066 118.700 0.263 0.000 2.430 135 N HA 0.444 5.179 4.740 -0.009 0.000 0.292 135 N C -1.012 174.583 175.510 0.143 0.000 1.051 135 N CA -0.584 52.608 53.050 0.238 0.000 0.917 135 N CB 2.494 41.143 38.487 0.271 0.000 1.164 135 N HN 0.347 nan 8.380 nan 0.000 0.484 136 L N 3.100 124.332 121.223 0.015 0.000 2.282 136 L HA 0.465 4.800 4.340 -0.009 0.000 0.288 136 L C -1.479 175.200 176.870 -0.318 0.000 1.033 136 L CA -0.381 54.447 54.840 -0.020 0.000 0.807 136 L CB 0.231 42.399 42.059 0.181 0.000 1.209 136 L HN 0.388 nan 8.230 nan 0.000 0.423 137 Y N 4.006 124.318 120.300 0.019 0.000 2.446 137 Y HA 0.364 4.909 4.550 -0.009 0.000 0.345 137 Y C -1.074 174.851 175.900 0.041 0.000 0.984 137 Y CA -0.391 57.730 58.100 0.035 0.000 1.058 137 Y CB 1.639 40.127 38.460 0.047 0.000 1.220 137 Y HN 0.534 nan 8.280 nan 0.000 0.455 138 Y N 4.581 124.949 120.300 0.114 0.000 2.454 138 Y HA 0.311 4.856 4.550 -0.009 0.000 0.345 138 Y C 0.413 176.398 175.900 0.141 0.000 0.970 138 Y CA -0.702 57.445 58.100 0.079 0.000 1.204 138 Y CB -0.345 38.210 38.460 0.159 0.000 1.122 138 Y HN 0.929 nan 8.280 nan 0.000 0.514 139 Q N 1.828 121.408 119.800 -0.366 0.000 1.881 139 Q HA -0.348 3.987 4.340 -0.009 0.000 0.372 139 Q C -0.027 175.911 176.000 -0.104 0.000 0.737 139 Q CA 1.918 57.529 55.803 -0.320 0.000 0.914 139 Q CB -0.977 27.449 28.738 -0.520 0.000 2.970 139 Q HN 0.706 nan 8.270 nan 0.000 0.753 140 D N 1.041 121.403 120.400 -0.064 0.000 2.349 140 D HA 0.081 4.716 4.640 -0.009 0.000 0.214 140 D C -0.145 176.287 176.300 0.219 0.000 1.063 140 D CA 0.274 54.277 54.000 0.004 0.000 0.847 140 D CB 0.070 40.854 40.800 -0.027 0.000 0.933 140 D HN 0.244 nan 8.370 nan 0.000 0.513 141 E N 1.069 121.436 120.200 0.279 0.000 2.180 141 E HA -0.003 4.342 4.350 -0.009 0.000 0.283 141 E C -0.634 176.218 176.600 0.419 0.000 1.061 141 E CA -0.576 56.034 56.400 0.350 0.000 0.861 141 E CB 0.463 30.368 29.700 0.341 0.000 1.056 141 E HN 0.036 nan 8.360 nan 0.000 0.407 142 Y N 5.137 125.580 120.300 0.239 0.000 2.610 142 Y HA 0.009 4.554 4.550 -0.008 0.000 0.332 142 Y C -0.003 175.857 175.900 -0.067 0.000 1.201 142 Y CA 0.492 58.493 58.100 -0.165 0.000 1.465 142 Y CB 0.524 38.910 38.460 -0.124 0.000 1.283 142 Y HN 0.629 nan 8.280 nan 0.000 0.563 143 L N 2.906 123.532 121.223 -0.995 0.000 2.590 143 L HA 0.312 4.647 4.340 -0.009 0.000 0.181 143 L C 0.144 176.411 176.870 -1.005 0.000 1.134 143 L CA 0.192 54.622 54.840 -0.683 0.000 0.850 143 L CB -0.046 41.857 42.059 -0.260 0.000 1.172 143 L HN 0.507 nan 8.230 nan 0.000 0.498 144 S N -1.509 113.578 115.700 -1.022 0.000 2.596 144 S HA 0.554 5.019 4.470 -0.009 0.000 0.270 144 S C -0.958 173.496 174.600 -0.243 0.000 1.155 144 S CA -0.557 57.313 58.200 -0.549 0.000 0.827 144 S CB 2.480 65.414 63.200 -0.444 0.000 1.130 144 S HN 0.022 nan 8.310 nan 0.000 0.467 145 T N 1.805 116.290 114.554 -0.116 0.000 2.848 145 T HA 0.468 4.813 4.350 -0.009 0.000 0.285 145 T C -1.386 173.256 174.700 -0.096 0.000 0.995 145 T CA -0.403 61.754 62.100 0.095 0.000 0.970 145 T CB 0.730 69.709 68.868 0.185 0.000 0.976 145 T HN 0.457 nan 8.240 nan 0.000 0.441 146 W N 2.086 123.423 121.300 0.061 0.000 2.469 146 W HA 0.390 5.045 4.660 -0.008 0.000 0.320 146 W C -0.324 176.244 176.519 0.081 0.000 1.086 146 W CA -0.411 56.975 57.345 0.068 0.000 1.211 146 W CB 1.557 31.055 29.460 0.062 0.000 1.298 146 W HN 0.526 nan 8.180 nan 0.000 0.525 147 D N 3.991 124.548 120.400 0.261 0.000 2.454 147 D HA 0.332 4.967 4.640 -0.009 0.000 0.247 147 D C -0.997 175.431 176.300 0.214 0.000 1.129 147 D CA -0.191 53.925 54.000 0.194 0.000 0.877 147 D CB 0.629 41.495 40.800 0.109 0.000 1.082 147 D HN 0.198 nan 8.370 nan 0.000 0.537 148 L N 3.466 124.829 121.223 0.234 0.000 2.275 148 L HA 0.369 4.704 4.340 -0.009 0.000 0.288 148 L C 0.682 177.632 176.870 0.134 0.000 1.046 148 L CA -0.765 54.232 54.840 0.261 0.000 0.805 148 L CB 1.250 43.527 42.059 0.362 0.000 1.193 148 L HN 0.283 nan 8.230 nan 0.000 0.426 149 N N 3.612 122.327 118.700 0.025 0.000 2.438 149 N HA 0.321 5.056 4.740 -0.009 0.000 0.282 149 N C -0.213 175.134 175.510 -0.272 0.000 1.037 149 N CA -0.345 52.653 53.050 -0.087 0.000 0.942 149 N CB 1.779 40.207 38.487 -0.099 0.000 1.136 149 N HN 0.555 nan 8.380 nan 0.000 0.481 150 L N 2.259 123.386 121.223 -0.160 0.000 2.965 150 L HA 0.226 4.560 4.340 -0.009 0.000 0.254 150 L C 1.655 178.450 176.870 -0.126 0.000 1.220 150 L CA -0.089 54.655 54.840 -0.161 0.000 1.023 150 L CB 0.334 42.415 42.059 0.036 0.000 1.355 150 L HN 0.422 nan 8.230 nan 0.000 0.545 151 S N 0.649 116.260 115.700 -0.148 0.000 2.402 151 S HA -0.105 4.360 4.470 -0.009 0.000 0.229 151 S C 2.099 176.652 174.600 -0.079 0.000 1.021 151 S CA 0.957 59.106 58.200 -0.085 0.000 0.974 151 S CB -0.004 63.149 63.200 -0.079 0.000 0.800 151 S HN 0.482 nan 8.310 nan 0.000 0.484 152 K N 2.262 122.579 120.400 -0.138 0.000 2.147 152 K HA -0.087 4.228 4.320 -0.009 0.000 0.205 152 K C 1.591 178.186 176.600 -0.008 0.000 1.049 152 K CA 1.238 57.471 56.287 -0.090 0.000 0.936 152 K CB -0.759 31.664 32.500 -0.129 0.000 0.722 152 K HN 0.649 nan 8.250 nan 0.000 0.446 153 I N -1.778 118.810 120.570 0.030 0.000 3.914 153 I HA 0.212 4.377 4.170 -0.009 0.000 0.333 153 I C 1.048 177.306 176.117 0.236 0.000 1.449 153 I CA -0.349 61.049 61.300 0.163 0.000 1.135 153 I CB 0.402 38.565 38.000 0.272 0.000 1.073 153 I HN -0.228 nan 8.210 nan 0.000 0.401 154 E N 2.803 123.090 120.200 0.146 0.000 2.118 154 E HA -0.082 4.263 4.350 -0.009 0.000 0.195 154 E C 0.118 176.859 176.600 0.235 0.000 0.992 154 E CA 1.231 57.735 56.400 0.174 0.000 0.804 154 E CB -0.009 29.737 29.700 0.076 0.000 0.741 154 E HN 0.641 nan 8.360 nan 0.000 0.458 155 K N 0.519 121.016 120.400 0.161 0.000 2.578 155 K HA 0.426 4.740 4.320 -0.009 0.000 0.250 155 K C -0.665 175.997 176.600 0.104 0.000 0.955 155 K CA -0.243 56.135 56.287 0.152 0.000 0.825 155 K CB 1.953 34.615 32.500 0.270 0.000 1.151 155 K HN -0.106 nan 8.250 nan 0.000 0.432 156 L N 2.552 123.729 121.223 -0.077 0.000 2.325 156 L HA 0.526 4.861 4.340 -0.009 0.000 0.278 156 L C -0.291 176.470 176.870 -0.182 0.000 1.023 156 L CA -1.361 53.406 54.840 -0.121 0.000 0.811 156 L CB 1.948 43.892 42.059 -0.191 0.000 1.249 156 L HN 0.237 nan 8.230 nan 0.000 0.431 157 V N 4.274 124.059 119.914 -0.216 0.000 2.313 157 V HA 0.268 4.383 4.120 -0.009 0.000 0.278 157 V C -0.233 175.698 176.094 -0.272 0.000 1.017 157 V CA -0.417 61.707 62.300 -0.294 0.000 0.823 157 V CB 1.529 33.094 31.823 -0.431 0.000 1.010 157 V HN 0.391 nan 8.190 nan 0.000 0.443 158 L N 7.372 128.464 121.223 -0.218 0.000 2.275 158 L HA 0.691 5.026 4.340 -0.009 0.000 0.288 158 L C -0.382 176.296 176.870 -0.321 0.000 1.046 158 L CA 0.228 54.900 54.840 -0.279 0.000 0.805 158 L CB 1.572 43.487 42.059 -0.239 0.000 1.193 158 L HN 0.425 nan 8.230 nan 0.000 0.426 159 V N 5.394 125.065 119.914 -0.406 0.000 2.531 159 V HA 0.475 4.590 4.120 -0.009 0.000 0.301 159 V C -0.599 175.350 176.094 -0.241 0.000 1.034 159 V CA -0.562 61.605 62.300 -0.221 0.000 0.865 159 V CB 1.391 33.159 31.823 -0.092 0.000 0.995 159 V HN 0.480 nan 8.190 nan 0.000 0.424 160 F N 2.475 122.525 119.950 0.168 0.000 2.443 160 F HA 0.809 5.331 4.527 -0.009 0.000 0.335 160 F C 0.542 176.376 175.800 0.057 0.000 1.104 160 F CA -0.560 57.513 58.000 0.122 0.000 1.013 160 F CB 1.889 40.945 39.000 0.093 0.000 1.136 160 F HN 0.581 nan 8.300 nan 0.000 0.470 161 A N 2.711 125.619 122.820 0.147 0.000 2.330 161 A HA 0.625 4.939 4.320 -0.009 0.000 0.313 161 A C -0.522 177.043 177.584 -0.031 0.000 1.124 161 A CA -0.814 51.130 52.037 -0.154 0.000 0.774 161 A CB 0.651 19.354 19.000 -0.495 0.000 1.198 161 A HN 0.595 nan 8.150 nan 0.000 0.465 162 E N 1.378 121.528 120.200 -0.084 0.000 2.383 162 E HA 0.393 4.738 4.350 -0.009 0.000 0.264 162 E C 0.308 176.943 176.600 0.060 0.000 1.050 162 E CA 0.229 56.634 56.400 0.008 0.000 0.896 162 E CB 1.117 30.840 29.700 0.038 0.000 0.982 162 E HN 0.744 nan 8.360 nan 0.000 0.424 163 T N -1.158 113.447 114.554 0.085 0.000 2.907 163 T HA 0.777 5.122 4.350 -0.009 0.000 0.292 163 T C 0.307 175.010 174.700 0.006 0.000 1.043 163 T CA -0.964 61.125 62.100 -0.018 0.000 1.003 163 T CB 0.886 69.637 68.868 -0.195 0.000 1.084 163 T HN 0.470 nan 8.240 nan 0.000 0.483 164 I N -1.561 118.930 120.570 -0.132 0.000 2.892 164 I HA 0.880 5.045 4.170 -0.009 0.000 0.306 164 I C 0.264 176.254 176.117 -0.211 0.000 1.078 164 I CA -0.897 60.272 61.300 -0.218 0.000 1.032 164 I CB 1.640 39.409 38.000 -0.385 0.000 1.229 164 I HN 1.301 nan 8.210 nan 0.000 0.435 165 G N 2.513 111.216 108.800 -0.161 0.000 2.730 165 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.686 165 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.686 165 G C -0.690 174.152 174.900 -0.096 0.000 1.343 165 G CA -0.404 44.620 45.100 -0.127 0.000 0.826 165 G HN 1.145 nan 8.290 nan 0.000 0.582 166 R N 0.695 121.159 120.500 -0.060 0.000 2.543 166 R HA 0.569 4.904 4.340 -0.009 0.000 0.277 166 R C 1.039 177.338 176.300 -0.001 0.000 1.074 166 R CA 0.168 56.252 56.100 -0.026 0.000 1.076 166 R CB 0.318 30.611 30.300 -0.011 0.000 0.993 166 R HN 1.775 nan 8.270 nan 0.000 0.459 167 A N 3.929 126.760 122.820 0.018 0.000 2.546 167 A HA 0.043 4.357 4.320 -0.009 0.000 0.243 167 A C 0.103 177.753 177.584 0.110 0.000 1.063 167 A CA 0.162 52.234 52.037 0.059 0.000 0.757 167 A CB -0.071 18.962 19.000 0.055 0.000 0.991 167 A HN 1.038 nan 8.150 nan 0.000 0.503 168 N N -0.427 118.381 118.700 0.179 0.000 2.800 168 N HA -0.174 4.561 4.740 -0.009 0.000 0.250 168 N C 0.262 176.007 175.510 0.392 0.000 1.078 168 N CA 1.455 54.660 53.050 0.258 0.000 0.804 168 N CB -2.079 36.501 38.487 0.156 0.000 1.135 168 N HN 1.127 nan 8.380 nan 0.000 0.565 169 S N -1.213 114.638 115.700 0.251 0.000 2.652 169 S HA 0.600 5.064 4.470 -0.009 0.000 0.270 169 S C -1.456 173.061 174.600 -0.138 0.000 1.243 169 S CA -1.112 57.154 58.200 0.110 0.000 0.999 169 S CB 2.277 65.478 63.200 0.001 0.000 0.973 169 S HN -0.195 nan 8.310 nan 0.000 0.544 170 P HA -0.097 nan 4.420 nan 0.000 0.220 170 P C 1.111 178.210 177.300 -0.335 0.000 1.148 170 P CA 1.050 63.569 63.100 -0.968 0.000 0.803 170 P CB -0.067 31.150 31.700 -0.803 0.000 0.782 171 E N -0.162 119.918 120.200 -0.201 0.000 2.479 171 E HA -0.019 4.326 4.350 -0.009 0.000 0.193 171 E C 0.324 176.872 176.600 -0.087 0.000 1.049 171 E CA -0.025 56.305 56.400 -0.116 0.000 0.870 171 E CB -0.375 29.260 29.700 -0.108 0.000 0.944 171 E HN 0.304 nan 8.360 nan 0.000 0.492 172 E N 1.395 121.558 120.200 -0.060 0.000 2.414 172 E HA -0.002 4.342 4.350 -0.009 0.000 0.263 172 E C -0.582 175.912 176.600 -0.178 0.000 1.000 172 E CA 0.349 56.668 56.400 -0.135 0.000 0.914 172 E CB 0.565 30.223 29.700 -0.070 0.000 0.948 172 E HN 0.193 nan 8.360 nan 0.000 0.444 173 Q N 2.555 122.132 119.800 -0.373 0.000 2.423 173 Q HA 0.486 4.821 4.340 -0.009 0.000 0.278 173 Q C -1.356 174.393 176.000 -0.418 0.000 1.097 173 Q CA -0.789 54.903 55.803 -0.185 0.000 0.809 173 Q CB 1.898 30.663 28.738 0.045 0.000 1.391 173 Q HN 0.414 nan 8.270 nan 0.000 0.428 174 F N 0.459 120.496 119.950 0.144 0.000 2.562 174 F HA 0.288 4.812 4.527 -0.005 0.000 0.319 174 F C -0.509 175.118 175.800 -0.289 0.000 1.154 174 F CA -0.639 57.282 58.000 -0.133 0.000 0.931 174 F CB 1.635 40.441 39.000 -0.324 0.000 1.198 174 F HN 0.504 nan 8.300 nan 0.000 0.444 175 H N 4.134 122.898 119.070 -0.509 0.000 2.595 175 H HA 0.410 4.961 4.556 -0.009 0.000 0.313 175 H C -1.341 173.757 175.328 -0.383 0.000 1.023 175 H CA -0.890 54.803 56.048 -0.591 0.000 1.218 175 H CB 0.773 29.816 29.762 -1.197 0.000 1.403 175 H HN 0.489 nan 8.280 nan 0.000 0.477 176 F N 4.096 124.026 119.950 -0.033 0.000 2.413 176 F HA 0.071 4.594 4.527 -0.006 0.000 0.359 176 F C 1.525 177.184 175.800 -0.235 0.000 1.122 176 F CA -0.076 57.876 58.000 -0.081 0.000 1.160 176 F CB 1.469 40.464 39.000 -0.009 0.000 1.146 176 F HN 0.588 nan 8.300 nan 0.000 0.514 177 T N -1.271 113.204 114.554 -0.132 0.000 2.959 177 T HA 0.305 4.650 4.350 -0.009 0.000 0.254 177 T C 0.379 175.017 174.700 -0.103 0.000 1.003 177 T CA -0.166 61.788 62.100 -0.244 0.000 0.950 177 T CB 0.231 68.882 68.868 -0.362 0.000 1.090 177 T HN 0.341 nan 8.240 nan 0.000 0.503 178 K N 0.593 120.992 120.400 -0.001 0.000 2.501 178 K HA 0.767 5.082 4.320 -0.009 0.000 0.252 178 K C -1.791 174.820 176.600 0.019 0.000 0.934 178 K CA -0.737 55.549 56.287 -0.003 0.000 0.797 178 K CB 2.626 35.204 32.500 0.130 0.000 1.270 178 K HN 0.271 nan 8.250 nan 0.000 0.431 179 A N 2.425 125.109 122.820 -0.227 0.000 2.574 179 A HA 0.731 5.046 4.320 -0.009 0.000 0.297 179 A C -2.062 175.236 177.584 -0.477 0.000 1.062 179 A CA -0.624 51.284 52.037 -0.215 0.000 0.686 179 A CB 0.938 19.827 19.000 -0.185 0.000 1.285 179 A HN 0.604 nan 8.150 nan 0.000 0.403 180 Y N 0.269 120.527 120.300 -0.070 0.000 2.499 180 Y HA 0.678 5.223 4.550 -0.009 0.000 0.347 180 Y C 0.120 175.924 175.900 -0.160 0.000 0.987 180 Y CA -0.612 57.442 58.100 -0.076 0.000 1.044 180 Y CB 2.471 40.923 38.460 -0.013 0.000 1.245 180 Y HN 0.747 nan 8.280 nan 0.000 0.461 181 M N 4.018 123.610 119.600 -0.014 0.000 2.205 181 M HA 0.602 5.077 4.480 -0.009 0.000 0.344 181 M C -2.177 174.063 176.300 -0.100 0.000 1.085 181 M CA -0.660 54.569 55.300 -0.118 0.000 1.001 181 M CB 0.654 33.155 32.600 -0.166 0.000 1.626 181 M HN 0.649 nan 8.290 nan 0.000 0.442 182 L N 5.101 126.181 121.223 -0.239 0.000 2.333 182 L HA 0.731 5.066 4.340 -0.009 0.000 0.280 182 L C -0.095 176.524 176.870 -0.418 0.000 1.004 182 L CA -0.141 54.439 54.840 -0.433 0.000 0.820 182 L CB 2.126 43.642 42.059 -0.905 0.000 1.247 182 L HN 0.848 nan 8.230 nan 0.000 0.416 183 T N -1.691 112.812 114.554 -0.085 0.000 2.787 183 T HA 0.596 4.941 4.350 -0.009 0.000 0.297 183 T C -0.638 174.242 174.700 0.300 0.000 1.221 183 T CA -0.903 61.286 62.100 0.150 0.000 1.006 183 T CB 1.662 70.599 68.868 0.115 0.000 1.328 183 T HN 0.593 nan 8.240 nan 0.000 0.509 184 E N -0.116 120.227 120.200 0.238 0.000 2.264 184 E HA -0.149 4.195 4.350 -0.009 0.000 0.223 184 E C -0.368 176.323 176.600 0.151 0.000 1.220 184 E CA 0.101 56.599 56.400 0.164 0.000 0.692 184 E CB -1.336 28.437 29.700 0.122 0.000 1.203 184 E HN 0.684 nan 8.360 nan 0.000 0.384 185 I N 1.117 121.760 120.570 0.121 0.000 2.648 185 I HA -0.013 4.152 4.170 -0.009 0.000 0.284 185 I C 0.756 176.826 176.117 -0.078 0.000 1.153 185 I CA -0.046 61.195 61.300 -0.099 0.000 1.426 185 I CB 0.371 38.305 38.000 -0.110 0.000 1.381 185 I HN 0.180 nan 8.210 nan 0.000 0.571 186 N N 5.239 123.859 118.700 -0.133 0.000 2.463 186 N HA 0.108 4.843 4.740 -0.009 0.000 0.270 186 N C -0.987 174.486 175.510 -0.062 0.000 1.205 186 N CA -0.396 52.611 53.050 -0.071 0.000 0.974 186 N CB 0.652 39.099 38.487 -0.067 0.000 1.197 186 N HN 0.565 nan 8.380 nan 0.000 0.504 187 D N 0.060 120.444 120.400 -0.026 0.000 2.455 187 D HA 0.005 4.640 4.640 -0.009 0.000 0.241 187 D C 1.424 177.713 176.300 -0.017 0.000 1.138 187 D CA -0.012 53.983 54.000 -0.008 0.000 0.877 187 D CB 0.465 41.272 40.800 0.012 0.000 1.187 187 D HN 0.523 nan 8.370 nan 0.000 0.451 188 I N 0.020 120.587 120.570 -0.005 0.000 3.419 188 I HA 0.026 4.191 4.170 -0.009 0.000 0.286 188 I C 1.456 177.572 176.117 -0.003 0.000 1.268 188 I CA -0.175 61.117 61.300 -0.012 0.000 1.414 188 I CB -0.103 37.896 38.000 -0.001 0.000 1.074 188 I HN 0.240 nan 8.210 nan 0.000 0.457 189 T N 1.782 116.344 114.554 0.013 0.000 2.607 189 T HA -0.240 4.105 4.350 -0.009 0.000 0.267 189 T C 2.154 176.848 174.700 -0.010 0.000 1.049 189 T CA 2.639 64.744 62.100 0.009 0.000 1.162 189 T CB -0.530 68.344 68.868 0.011 0.000 0.863 189 T HN 0.732 nan 8.240 nan 0.000 0.424 190 S N 2.157 117.849 115.700 -0.013 0.000 2.368 190 S HA -0.037 4.428 4.470 -0.009 0.000 0.225 190 S C 2.158 176.744 174.600 -0.024 0.000 1.030 190 S CA 0.968 59.157 58.200 -0.019 0.000 0.999 190 S CB -0.977 62.213 63.200 -0.016 0.000 0.844 190 S HN 0.449 nan 8.310 nan 0.000 0.459 191 L N 0.684 121.891 121.223 -0.027 0.000 2.079 191 L HA -0.095 4.239 4.340 -0.009 0.000 0.210 191 L C 2.654 179.500 176.870 -0.040 0.000 1.081 191 L CA 1.016 55.834 54.840 -0.036 0.000 0.752 191 L CB -0.726 41.305 42.059 -0.045 0.000 0.896 191 L HN 0.320 nan 8.230 nan 0.000 0.433 192 I N 0.191 120.739 120.570 -0.036 0.000 2.163 192 I HA -0.252 3.913 4.170 -0.009 0.000 0.240 192 I C 2.193 178.290 176.117 -0.034 0.000 1.081 192 I CA 1.504 62.779 61.300 -0.041 0.000 1.353 192 I CB -1.267 36.715 38.000 -0.030 0.000 1.054 192 I HN 0.365 nan 8.210 nan 0.000 0.407 193 N N 1.071 119.756 118.700 -0.025 0.000 2.309 193 N HA -0.141 4.594 4.740 -0.009 0.000 0.182 193 N C 1.037 176.531 175.510 -0.027 0.000 1.018 193 N CA 0.994 54.030 53.050 -0.023 0.000 0.876 193 N CB -0.264 38.210 38.487 -0.021 0.000 0.972 193 N HN 0.394 nan 8.380 nan 0.000 0.434 194 D N -0.469 119.914 120.400 -0.028 0.000 2.340 194 D HA 0.131 4.765 4.640 -0.009 0.000 0.220 194 D C 1.158 177.439 176.300 -0.031 0.000 1.039 194 D CA 0.321 54.304 54.000 -0.028 0.000 0.866 194 D CB 0.003 40.787 40.800 -0.025 0.000 0.913 194 D HN 0.298 nan 8.370 nan 0.000 0.523 195 G N 0.350 109.128 108.800 -0.036 0.000 2.136 195 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.242 195 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.242 195 G C 1.126 176.001 174.900 -0.043 0.000 0.989 195 G CA 0.448 45.524 45.100 -0.040 0.000 0.682 195 G HN 0.317 nan 8.290 nan 0.000 0.522 196 V N 0.033 119.921 119.914 -0.043 0.000 2.300 196 V HA 0.281 4.396 4.120 -0.009 0.000 0.241 196 V C 1.816 177.879 176.094 -0.052 0.000 1.034 196 V CA 1.398 63.673 62.300 -0.041 0.000 1.021 196 V CB -0.190 31.610 31.823 -0.037 0.000 0.662 196 V HN 0.363 nan 8.190 nan 0.000 0.458 197 L N 1.496 122.681 121.223 -0.063 0.000 2.349 197 L HA 0.430 4.765 4.340 -0.009 0.000 0.275 197 L C -0.465 176.344 176.870 -0.103 0.000 1.115 197 L CA -0.014 54.775 54.840 -0.085 0.000 0.820 197 L CB 1.455 43.460 42.059 -0.090 0.000 1.135 197 L HN 0.259 nan 8.230 nan 0.000 0.445 198 V N 1.609 121.449 119.914 -0.125 0.000 3.102 198 V HA 0.621 4.736 4.120 -0.009 0.000 0.312 198 V C -0.550 175.427 176.094 -0.194 0.000 1.135 198 V CA -0.934 61.282 62.300 -0.140 0.000 1.022 198 V CB 2.464 34.224 31.823 -0.106 0.000 1.056 198 V HN 0.607 nan 8.190 nan 0.000 0.436 199 M N 2.356 121.822 119.600 -0.225 0.000 2.125 199 M HA 0.532 5.007 4.480 -0.009 0.000 0.321 199 M C -1.507 174.664 176.300 -0.214 0.000 0.983 199 M CA -0.163 54.966 55.300 -0.286 0.000 0.934 199 M CB 1.048 33.366 32.600 -0.471 0.000 1.542 199 M HN 0.805 nan 8.290 nan 0.000 0.424 200 D N 3.482 123.771 120.400 -0.185 0.000 2.198 200 D HA 0.523 5.158 4.640 -0.009 0.000 0.245 200 D C -0.408 175.798 176.300 -0.157 0.000 1.079 200 D CA -0.112 53.770 54.000 -0.197 0.000 0.854 200 D CB 1.358 41.957 40.800 -0.336 0.000 1.148 200 D HN 0.443 nan 8.370 nan 0.000 0.456 201 L N 2.059 123.227 121.223 -0.091 0.000 2.289 201 L HA 0.469 4.804 4.340 -0.009 0.000 0.285 201 L C -0.458 176.371 176.870 -0.069 0.000 1.049 201 L CA -0.656 54.164 54.840 -0.033 0.000 0.804 201 L CB 1.233 43.296 42.059 0.007 0.000 1.195 201 L HN 0.351 nan 8.230 nan 0.000 0.428 202 C N 5.348 124.602 119.300 -0.076 0.000 2.978 202 C HA 0.577 5.031 4.460 -0.009 0.000 0.274 202 C C -0.193 174.609 174.990 -0.312 0.000 1.087 202 C CA -0.590 58.365 59.018 -0.105 0.000 1.453 202 C CB -0.511 27.322 27.740 0.154 0.000 1.838 202 C HN 0.556 nan 8.230 nan 0.000 0.470 203 I N 3.618 123.789 120.570 -0.664 0.000 2.582 203 I HA 0.670 4.835 4.170 -0.009 0.000 0.292 203 I C -0.780 174.918 176.117 -0.697 0.000 1.066 203 I CA 0.065 61.019 61.300 -0.577 0.000 1.053 203 I CB 2.060 39.749 38.000 -0.518 0.000 1.241 203 I HN 0.585 nan 8.210 nan 0.000 0.421 204 D N 3.883 123.986 120.400 -0.495 0.000 2.665 204 D HA 0.465 5.100 4.640 -0.009 0.000 0.287 204 D C -1.315 174.902 176.300 -0.137 0.000 1.266 204 D CA -0.799 53.062 54.000 -0.232 0.000 0.830 204 D CB 1.726 42.520 40.800 -0.010 0.000 1.356 204 D HN 0.536 nan 8.370 nan 0.000 0.437 205 Q N -0.179 119.634 119.800 0.022 0.000 2.378 205 Q HA 0.262 4.597 4.340 -0.009 0.000 0.262 205 Q C -2.119 173.930 176.000 0.081 0.000 0.978 205 Q CA -0.670 55.159 55.803 0.043 0.000 0.918 205 Q CB 2.018 30.816 28.738 0.100 0.000 1.415 205 Q HN 0.452 nan 8.270 nan 0.000 0.409 206 D N 4.402 124.840 120.400 0.063 0.000 2.352 206 D HA 0.153 4.788 4.640 -0.009 0.000 0.245 206 D C 0.679 177.010 176.300 0.052 0.000 1.224 206 D CA 0.010 54.046 54.000 0.060 0.000 0.879 206 D CB 0.846 41.675 40.800 0.048 0.000 1.057 206 D HN 0.684 nan 8.370 nan 0.000 0.491 207 L N 2.752 124.009 121.223 0.057 0.000 2.552 207 L HA -0.078 4.257 4.340 -0.009 0.000 0.227 207 L C 2.159 179.050 176.870 0.036 0.000 1.146 207 L CA 0.443 55.312 54.840 0.049 0.000 0.858 207 L CB -0.262 41.826 42.059 0.049 0.000 0.969 207 L HN 0.359 nan 8.230 nan 0.000 0.451 208 S N -1.478 114.242 115.700 0.034 0.000 2.496 208 S HA 0.021 4.485 4.470 -0.009 0.000 0.224 208 S C 0.879 175.492 174.600 0.022 0.000 0.996 208 S CA -0.015 58.200 58.200 0.026 0.000 0.927 208 S CB 0.096 63.312 63.200 0.026 0.000 0.774 208 S HN 0.283 nan 8.310 nan 0.000 0.524 209 K N 0.799 121.214 120.400 0.024 0.000 2.139 209 K HA 0.490 4.805 4.320 -0.009 0.000 0.243 209 K C -0.470 176.139 176.600 0.016 0.000 0.983 209 K CA -0.407 55.890 56.287 0.017 0.000 0.890 209 K CB 1.388 33.897 32.500 0.015 0.000 1.090 209 K HN -0.043 nan 8.250 nan 0.000 0.445 210 S N 1.218 116.924 115.700 0.009 0.000 2.694 210 S HA 0.191 4.655 4.470 -0.009 0.000 0.211 210 S C -0.812 173.789 174.600 0.000 0.000 1.328 210 S CA -0.303 57.901 58.200 0.007 0.000 1.236 210 S CB -0.246 62.957 63.200 0.005 0.000 1.121 210 S HN 0.313 nan 8.310 nan 0.000 0.517 211 K N 0.477 120.877 120.400 -0.000 0.000 2.166 211 K HA 0.623 4.938 4.320 -0.009 0.000 0.245 211 K C 0.769 177.365 176.600 -0.008 0.000 0.967 211 K CA -0.660 55.619 56.287 -0.012 0.000 0.863 211 K CB 1.394 33.881 32.500 -0.021 0.000 1.107 211 K HN 0.413 nan 8.250 nan 0.000 0.436 212 G N 1.705 110.493 108.800 -0.020 0.000 2.616 212 G HA2 0.255 4.210 3.960 -0.009 0.000 0.268 212 G HA3 0.255 4.210 3.960 -0.009 0.000 0.268 212 G C -2.331 172.536 174.900 -0.054 0.000 1.213 212 G CA -0.926 44.161 45.100 -0.022 0.000 0.926 212 G HN 0.347 nan 8.290 nan 0.000 0.523 213 P HA 0.097 nan 4.420 nan 0.000 0.272 213 P C -0.767 176.436 177.300 -0.162 0.000 1.230 213 P CA -0.051 62.892 63.100 -0.262 0.000 0.788 213 P CB 0.526 31.787 31.700 -0.733 0.000 0.949 214 H N 0.819 119.725 119.070 -0.275 0.000 2.661 214 H HA 0.194 4.745 4.556 -0.009 0.000 0.290 214 H C -0.721 174.481 175.328 -0.210 0.000 1.082 214 H CA -0.688 55.253 56.048 -0.179 0.000 1.234 214 H CB 0.221 29.923 29.762 -0.099 0.000 1.387 214 H HN 0.228 nan 8.280 nan 0.000 0.476 215 D N 4.100 124.492 120.400 -0.013 0.000 2.339 215 D HA 0.044 4.678 4.640 -0.009 0.000 0.241 215 D C 0.694 176.976 176.300 -0.029 0.000 1.183 215 D CA -0.380 53.568 54.000 -0.086 0.000 0.859 215 D CB 0.808 41.575 40.800 -0.055 0.000 1.067 215 D HN 0.635 nan 8.370 nan 0.000 0.484 216 R N 2.513 122.938 120.500 -0.125 0.000 2.313 216 R HA 0.304 4.638 4.340 -0.009 0.000 0.199 216 R C 0.805 177.102 176.300 -0.005 0.000 0.958 216 R CA 0.304 56.342 56.100 -0.104 0.000 1.047 216 R CB 0.104 30.362 30.300 -0.070 0.000 0.955 216 R HN 0.605 nan 8.270 nan 0.000 0.481 217 G N 2.073 110.946 108.800 0.121 0.000 3.190 217 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.686 217 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.686 217 G C -2.909 172.237 174.900 0.410 0.000 1.033 217 G CA -1.319 43.914 45.100 0.221 0.000 0.797 217 G HN -0.111 nan 8.290 nan 0.000 0.567 218 P HA 0.170 nan 4.420 nan 0.000 0.263 218 P C -0.125 177.305 177.300 0.216 0.000 1.195 218 P CA 0.272 63.558 63.100 0.310 0.000 0.762 218 P CB 0.207 32.121 31.700 0.356 0.000 0.799 219 H N 2.242 121.242 119.070 -0.116 0.000 2.620 219 H HA 0.317 4.867 4.556 -0.009 0.000 0.313 219 H C 0.018 175.107 175.328 -0.399 0.000 1.075 219 H CA -0.686 55.152 56.048 -0.350 0.000 1.397 219 H CB 0.123 29.718 29.762 -0.277 0.000 1.446 219 H HN 0.292 nan 8.280 nan 0.000 0.493 220 L N 4.411 125.349 121.223 -0.475 0.000 2.290 220 L HA 0.367 4.702 4.340 -0.009 0.000 0.284 220 L C -0.262 176.396 176.870 -0.354 0.000 1.078 220 L CA 0.072 54.612 54.840 -0.500 0.000 0.815 220 L CB 0.057 41.630 42.059 -0.809 0.000 1.162 220 L HN 0.628 nan 8.230 nan 0.000 0.435 221 R N 5.468 125.836 120.500 -0.221 0.000 2.837 221 R HA 0.700 5.034 4.340 -0.009 0.000 0.271 221 R C -1.420 174.822 176.300 -0.097 0.000 0.993 221 R CA -1.000 55.021 56.100 -0.132 0.000 0.931 221 R CB 2.393 32.642 30.300 -0.086 0.000 1.206 221 R HN 0.664 nan 8.270 nan 0.000 0.474 222 I N 1.716 122.255 120.570 -0.052 0.000 2.607 222 I HA 0.366 4.531 4.170 -0.009 0.000 0.290 222 I C -2.656 173.459 176.117 -0.003 0.000 1.129 222 I CA -2.588 58.695 61.300 -0.028 0.000 1.042 222 I CB 3.126 41.120 38.000 -0.010 0.000 1.242 222 I HN 0.345 nan 8.210 nan 0.000 0.421 223 P HA 0.108 nan 4.420 nan 0.000 0.268 223 P C 0.801 178.115 177.300 0.023 0.000 1.205 223 P CA -0.227 62.878 63.100 0.007 0.000 0.771 223 P CB 0.519 32.215 31.700 -0.006 0.000 0.858 224 I N 2.048 122.643 120.570 0.041 0.000 2.264 224 I HA -0.219 3.945 4.170 -0.009 0.000 0.248 224 I C 1.991 178.116 176.117 0.014 0.000 1.111 224 I CA 2.152 63.488 61.300 0.060 0.000 1.382 224 I CB -1.740 36.323 38.000 0.106 0.000 1.060 224 I HN 0.374 nan 8.210 nan 0.000 0.418 225 S N 0.077 115.773 115.700 -0.007 0.000 2.507 225 S HA -0.063 4.402 4.470 -0.009 0.000 0.235 225 S C 1.519 176.111 174.600 -0.015 0.000 0.988 225 S CA 0.580 58.765 58.200 -0.024 0.000 0.944 225 S CB -0.095 63.088 63.200 -0.027 0.000 0.762 225 S HN 0.333 nan 8.310 nan 0.000 0.526 226 K N 0.673 121.071 120.400 -0.002 0.000 2.358 226 K HA 0.399 4.714 4.320 -0.009 0.000 0.200 226 K C 1.408 178.020 176.600 0.020 0.000 1.030 226 K CA -0.123 56.165 56.287 0.001 0.000 1.097 226 K CB -0.194 32.302 32.500 -0.007 0.000 0.862 226 K HN 0.372 nan 8.250 nan 0.000 0.534 227 L N 2.062 123.310 121.223 0.041 0.000 2.129 227 L HA -0.244 4.091 4.340 -0.009 0.000 0.212 227 L C 1.933 178.880 176.870 0.128 0.000 1.087 227 L CA 1.645 56.551 54.840 0.110 0.000 0.757 227 L CB -0.473 41.653 42.059 0.112 0.000 0.896 227 L HN 0.252 nan 8.230 nan 0.000 0.434 228 D N 0.026 120.465 120.400 0.064 0.000 2.309 228 D HA -0.215 4.420 4.640 -0.009 0.000 0.212 228 D C 1.612 177.937 176.300 0.041 0.000 0.968 228 D CA 1.122 55.157 54.000 0.059 0.000 0.882 228 D CB -0.171 40.644 40.800 0.025 0.000 0.918 228 D HN 0.335 nan 8.370 nan 0.000 0.503 229 K N -0.688 119.723 120.400 0.018 0.000 2.305 229 K HA 0.053 4.367 4.320 -0.009 0.000 0.199 229 K C 1.829 178.404 176.600 -0.042 0.000 1.047 229 K CA 0.100 56.382 56.287 -0.008 0.000 0.976 229 K CB 0.267 32.757 32.500 -0.016 0.000 0.765 229 K HN 0.102 nan 8.250 nan 0.000 0.474 230 L N -0.266 120.918 121.223 -0.065 0.000 2.253 230 L HA 0.128 4.463 4.340 -0.009 0.000 0.205 230 L C -0.188 176.456 176.870 -0.376 0.000 1.078 230 L CA 1.115 55.813 54.840 -0.238 0.000 0.805 230 L CB 0.299 42.173 42.059 -0.308 0.000 0.963 230 L HN -0.064 nan 8.230 nan 0.000 0.459 231 Y N -0.996 119.313 120.300 0.015 0.000 2.376 231 Y HA 0.434 4.978 4.550 -0.009 0.000 0.340 231 Y C 1.175 177.086 175.900 0.019 0.000 0.965 231 Y CA -0.680 57.433 58.100 0.022 0.000 1.078 231 Y CB 1.426 39.901 38.460 0.025 0.000 1.193 231 Y HN -0.191 nan 8.280 nan 0.000 0.452 232 R N 0.768 121.368 120.500 0.166 0.000 2.246 232 R HA 0.024 4.359 4.340 -0.009 0.000 0.199 232 R C -0.223 176.139 176.300 0.103 0.000 0.984 232 R CA 0.310 56.472 56.100 0.103 0.000 1.015 232 R CB 0.190 30.533 30.300 0.071 0.000 0.930 232 R HN 0.505 nan 8.270 nan 0.000 0.475 233 N N 0.604 119.381 118.700 0.128 0.000 2.443 233 N HA 0.307 5.042 4.740 -0.009 0.000 0.269 233 N C -1.427 174.128 175.510 0.075 0.000 0.985 233 N CA -0.309 52.796 53.050 0.092 0.000 0.921 233 N CB 0.989 39.527 38.487 0.084 0.000 1.195 233 N HN -0.072 nan 8.380 nan 0.000 0.492 234 I N 1.820 122.429 120.570 0.065 0.000 2.418 234 I HA 0.318 4.483 4.170 -0.009 0.000 0.287 234 I C -0.438 175.738 176.117 0.099 0.000 1.008 234 I CA -0.685 60.653 61.300 0.062 0.000 1.104 234 I CB 1.900 39.925 38.000 0.042 0.000 1.264 234 I HN 0.485 nan 8.210 nan 0.000 0.438 235 E N 5.669 125.933 120.200 0.107 0.000 2.199 235 E HA 0.357 4.701 4.350 -0.009 0.000 0.265 235 E C -0.646 176.012 176.600 0.097 0.000 0.882 235 E CA -1.035 55.418 56.400 0.088 0.000 0.759 235 E CB 1.732 31.450 29.700 0.029 0.000 1.148 235 E HN 0.386 nan 8.360 nan 0.000 0.412 236 R N 4.603 125.135 120.500 0.054 0.000 2.343 236 R HA 0.124 4.459 4.340 -0.009 0.000 0.326 236 R C 0.180 176.375 176.300 -0.175 0.000 1.055 236 R CA 0.387 56.381 56.100 -0.177 0.000 0.961 236 R CB -0.053 30.182 30.300 -0.109 0.000 0.978 236 R HN 0.687 nan 8.270 nan 0.000 0.443 237 L N 3.535 124.608 121.223 -0.250 0.000 2.354 237 L HA 0.243 4.578 4.340 -0.009 0.000 0.212 237 L C 0.342 177.082 176.870 -0.217 0.000 1.091 237 L CA 0.115 54.846 54.840 -0.182 0.000 0.828 237 L CB -0.087 41.858 42.059 -0.190 0.000 0.973 237 L HN 0.453 nan 8.230 nan 0.000 0.461 238 L N 0.000 121.047 121.223 -0.294 0.000 2.949 238 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 238 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 238 L CB 0.000 41.859 42.059 -0.334 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502