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 3f5d_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKKALFLILD QYADWEGVYL ASALNQREDW SVHTVSLDPI VSSIGGFKTS DATA SEQUENCE VDYIIGLEPA NFNLLVXIGG DSWSNDNKKL LHFVKTAFQK NIPIAAICGA DATA SEQUENCE VDFLAKNGLL NNHSHTGNFV YLWKDYKQYK PISSFVEKQA VRDKNLVTAN DATA SEQUENCE GTAPIEFTNL ILEXIDFDTP ENIEKXXYXN RYGFYHFCDK YGN 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.737 176.870 -0.222 0.000 1.165 3 L CA 0.000 54.757 54.840 -0.139 0.000 0.813 3 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 4 K N 3.816 123.972 120.400 -0.406 0.000 2.259 4 K HA 0.672 4.902 4.320 -0.150 0.000 0.249 4 K C -1.227 175.231 176.600 -0.237 0.000 0.942 4 K CA -1.063 54.879 56.287 -0.575 0.000 0.816 4 K CB 2.380 34.023 32.500 -1.427 0.000 1.155 4 K HN 0.386 nan 8.250 nan 0.000 0.428 5 K N 1.168 121.594 120.400 0.043 0.000 2.292 5 K HA 0.528 4.758 4.320 -0.150 0.000 0.257 5 K C -1.143 175.814 176.600 0.596 0.000 0.940 5 K CA -0.771 55.741 56.287 0.374 0.000 0.811 5 K CB 2.116 34.823 32.500 0.345 0.000 1.120 5 K HN 0.677 nan 8.250 nan 0.000 0.428 6 A N 3.634 126.841 122.820 0.645 0.000 2.304 6 A HA 0.534 4.764 4.320 -0.150 0.000 0.314 6 A C -1.104 176.764 177.584 0.473 0.000 1.187 6 A CA -0.715 51.663 52.037 0.568 0.000 0.810 6 A CB 0.417 19.719 19.000 0.503 0.000 1.183 6 A HN 0.504 nan 8.150 nan 0.000 0.487 7 L N 2.744 124.154 121.223 0.312 0.000 2.272 7 L HA 0.513 4.763 4.340 -0.150 0.000 0.289 7 L C -1.030 175.992 176.870 0.252 0.000 1.032 7 L CA 0.110 55.069 54.840 0.197 0.000 0.810 7 L CB 0.718 42.620 42.059 -0.262 0.000 1.205 7 L HN 0.590 nan 8.230 nan 0.000 0.422 8 F N 4.623 124.603 119.950 0.050 0.000 2.371 8 F HA 0.345 4.778 4.527 -0.156 0.000 0.363 8 F C 0.038 175.849 175.800 0.019 0.000 1.122 8 F CA -0.804 57.212 58.000 0.027 0.000 1.129 8 F CB 1.183 40.160 39.000 -0.037 0.000 1.173 8 F HN 0.173 nan 8.300 nan 0.000 0.489 9 L N 7.272 128.603 121.223 0.181 0.000 2.283 9 L HA 0.488 4.738 4.340 -0.150 0.000 0.287 9 L C -0.337 176.611 176.870 0.130 0.000 1.073 9 L CA -0.278 54.666 54.840 0.174 0.000 0.822 9 L CB -0.406 41.839 42.059 0.309 0.000 1.186 9 L HN 0.462 nan 8.230 nan 0.000 0.436 10 I N 3.297 123.855 120.570 -0.019 0.000 2.509 10 I HA 0.564 4.644 4.170 -0.150 0.000 0.293 10 I C -0.967 175.060 176.117 -0.150 0.000 1.020 10 I CA -0.843 60.379 61.300 -0.130 0.000 1.088 10 I CB 1.730 39.448 38.000 -0.470 0.000 1.267 10 I HN 0.440 nan 8.210 nan 0.000 0.430 11 L N 2.604 123.728 121.223 -0.166 0.000 2.298 11 L HA 0.511 4.761 4.340 -0.150 0.000 0.268 11 L C -0.195 176.656 176.870 -0.031 0.000 1.010 11 L CA -0.869 53.828 54.840 -0.237 0.000 0.812 11 L CB 1.583 43.288 42.059 -0.590 0.000 1.331 11 L HN 0.617 nan 8.230 nan 0.000 0.450 12 D N 0.474 120.842 120.400 -0.054 0.000 2.423 12 D HA 0.000 4.550 4.640 -0.150 0.000 0.238 12 D C -0.287 176.021 176.300 0.014 0.000 1.142 12 D CA 0.667 54.674 54.000 0.013 0.000 0.884 12 D CB 0.450 41.237 40.800 -0.022 0.000 1.199 12 D HN 0.349 nan 8.370 nan 0.000 0.438 13 Q N 0.596 120.395 119.800 -0.002 0.000 2.464 13 Q HA -0.256 3.994 4.340 -0.150 0.000 0.304 13 Q C -1.134 174.856 176.000 -0.017 0.000 1.401 13 Q CA 0.544 56.321 55.803 -0.043 0.000 0.806 13 Q CB -2.613 26.126 28.738 0.001 0.000 1.134 13 Q HN 0.592 nan 8.270 nan 0.000 0.411 14 Y N -2.001 118.282 120.300 -0.028 0.000 2.307 14 Y HA 0.697 5.154 4.550 -0.154 0.000 0.324 14 Y C 0.550 176.360 175.900 -0.151 0.000 1.238 14 Y CA -1.010 57.059 58.100 -0.052 0.000 1.280 14 Y CB 0.903 39.340 38.460 -0.039 0.000 1.248 14 Y HN 0.195 nan 8.280 nan 0.000 0.508 15 A N 3.039 125.773 122.820 -0.142 0.000 2.444 15 A HA 0.150 4.380 4.320 -0.150 0.000 0.273 15 A C 0.439 177.651 177.584 -0.621 0.000 1.136 15 A CA -0.213 51.361 52.037 -0.772 0.000 0.799 15 A CB -0.618 17.604 19.000 -1.297 0.000 1.081 15 A HN 0.941 nan 8.150 nan 0.000 0.509 16 D N 1.944 122.062 120.400 -0.470 0.000 2.104 16 D HA -0.228 4.322 4.640 -0.150 0.000 0.194 16 D C 1.474 177.703 176.300 -0.119 0.000 0.994 16 D CA 2.502 56.407 54.000 -0.157 0.000 0.830 16 D CB -0.236 40.531 40.800 -0.056 0.000 0.959 16 D HN 0.965 nan 8.370 nan 0.000 0.452 17 W N 1.394 122.681 121.300 -0.022 0.000 2.800 17 W HA 0.176 4.739 4.660 -0.161 0.000 0.249 17 W C 1.384 177.911 176.519 0.012 0.000 1.294 17 W CA 0.068 57.393 57.345 -0.033 0.000 1.402 17 W CB -0.412 29.036 29.460 -0.020 0.000 1.126 17 W HN -0.079 nan 8.180 nan 0.000 0.652 18 E N 0.721 120.609 120.200 -0.521 0.000 2.072 18 E HA -0.039 4.221 4.350 -0.150 0.000 0.190 18 E C 2.221 178.854 176.600 0.054 0.000 0.982 18 E CA 1.290 57.553 56.400 -0.229 0.000 0.803 18 E CB -0.492 28.962 29.700 -0.411 0.000 0.755 18 E HN 0.435 nan 8.360 nan 0.000 0.453 19 G N 0.993 109.837 108.800 0.075 0.000 3.393 19 G HA2 0.077 3.947 3.960 -0.150 0.000 0.255 19 G HA3 0.077 3.947 3.960 -0.150 0.000 0.255 19 G C 1.525 176.500 174.900 0.126 0.000 1.097 19 G CA 0.188 45.442 45.100 0.256 0.000 0.780 19 G HN 0.191 nan 8.290 nan 0.000 0.540 20 V N -2.432 117.449 119.914 -0.056 0.000 2.515 20 V HA -0.140 3.890 4.120 -0.150 0.000 0.250 20 V C 2.139 178.080 176.094 -0.256 0.000 1.058 20 V CA 1.140 63.306 62.300 -0.222 0.000 1.064 20 V CB -0.955 30.651 31.823 -0.361 0.000 0.675 20 V HN 0.256 nan 8.190 nan 0.000 0.461 21 Y N 0.139 120.449 120.300 0.017 0.000 2.286 21 Y HA 0.139 4.599 4.550 -0.150 0.000 0.293 21 Y C 2.245 178.102 175.900 -0.071 0.000 1.124 21 Y CA 1.315 59.400 58.100 -0.024 0.000 1.178 21 Y CB -0.469 37.986 38.460 -0.009 0.000 1.010 21 Y HN 0.285 nan 8.280 nan 0.000 0.536 22 L N -0.024 121.261 121.223 0.102 0.000 2.072 22 L HA -0.019 4.232 4.340 -0.150 0.000 0.205 22 L C 2.354 179.216 176.870 -0.014 0.000 1.079 22 L CA 1.890 56.725 54.840 -0.008 0.000 0.752 22 L CB -1.056 41.022 42.059 0.031 0.000 0.906 22 L HN 0.094 nan 8.230 nan 0.000 0.436 23 A N -0.676 122.148 122.820 0.007 0.000 1.883 23 A HA -0.230 4.000 4.320 -0.150 0.000 0.217 23 A C 2.454 179.925 177.584 -0.189 0.000 1.186 23 A CA 2.311 54.200 52.037 -0.247 0.000 0.624 23 A CB -1.161 17.515 19.000 -0.540 0.000 0.822 23 A HN 0.655 nan 8.150 nan 0.000 0.444 24 S N 0.244 115.862 115.700 -0.136 0.000 2.368 24 S HA 0.068 4.448 4.470 -0.150 0.000 0.224 24 S C 2.162 176.724 174.600 -0.064 0.000 1.029 24 S CA 1.264 59.410 58.200 -0.091 0.000 0.988 24 S CB -0.821 62.341 63.200 -0.064 0.000 0.838 24 S HN 0.906 nan 8.310 nan 0.000 0.462 25 A N 2.387 125.149 122.820 -0.097 0.000 1.883 25 A HA 0.042 4.273 4.320 -0.150 0.000 0.217 25 A C 2.349 179.847 177.584 -0.144 0.000 1.186 25 A CA 1.646 53.594 52.037 -0.149 0.000 0.624 25 A CB -0.956 17.830 19.000 -0.356 0.000 0.822 25 A HN 0.526 nan 8.150 nan 0.000 0.444 26 L N -1.058 120.008 121.223 -0.261 0.000 1.988 26 L HA -0.173 4.077 4.340 -0.150 0.000 0.207 26 L C 2.518 179.440 176.870 0.086 0.000 1.071 26 L CA 1.714 56.447 54.840 -0.178 0.000 0.744 26 L CB -0.754 41.105 42.059 -0.334 0.000 0.893 26 L HN 0.430 nan 8.230 nan 0.000 0.433 27 N N -0.015 118.694 118.700 0.015 0.000 2.258 27 N HA -0.227 4.423 4.740 -0.150 0.000 0.187 27 N C 1.852 177.404 175.510 0.070 0.000 1.012 27 N CA 1.226 54.298 53.050 0.037 0.000 0.870 27 N CB 0.004 38.451 38.487 -0.067 0.000 0.977 27 N HN 0.304 nan 8.380 nan 0.000 0.434 28 Q N -0.733 119.110 119.800 0.072 0.000 2.369 28 Q HA 0.001 4.251 4.340 -0.150 0.000 0.206 28 Q C 0.099 176.175 176.000 0.127 0.000 0.963 28 Q CA 0.406 56.257 55.803 0.080 0.000 0.894 28 Q CB 0.240 29.019 28.738 0.068 0.000 0.965 28 Q HN 0.204 nan 8.270 nan 0.000 0.475 29 R N 0.828 121.453 120.500 0.208 0.000 2.594 29 R HA -0.027 4.223 4.340 -0.150 0.000 0.272 29 R C 0.957 177.368 176.300 0.185 0.000 1.074 29 R CA 0.233 56.475 56.100 0.237 0.000 1.105 29 R CB 0.821 31.375 30.300 0.423 0.000 1.008 29 R HN 0.142 nan 8.270 nan 0.000 0.472 30 E N 1.301 121.574 120.200 0.121 0.000 2.152 30 E HA -0.143 4.117 4.350 -0.150 0.000 0.192 30 E C 0.673 177.317 176.600 0.072 0.000 0.983 30 E CA 1.504 57.951 56.400 0.079 0.000 0.818 30 E CB 0.152 29.878 29.700 0.044 0.000 0.758 30 E HN 0.586 nan 8.360 nan 0.000 0.467 31 D N -1.445 119.001 120.400 0.077 0.000 2.340 31 D HA -0.061 4.489 4.640 -0.150 0.000 0.220 31 D C -0.392 175.837 176.300 -0.117 0.000 1.039 31 D CA -0.042 53.940 54.000 -0.031 0.000 0.866 31 D CB -0.287 40.466 40.800 -0.079 0.000 0.913 31 D HN 0.122 nan 8.370 nan 0.000 0.523 32 W N 0.261 121.617 121.300 0.092 0.000 2.819 32 W HA 0.505 5.081 4.660 -0.140 0.000 0.337 32 W C -0.475 176.094 176.519 0.084 0.000 1.077 32 W CA -0.694 56.722 57.345 0.118 0.000 1.226 32 W CB 2.284 31.848 29.460 0.173 0.000 1.419 32 W HN -0.381 nan 8.180 nan 0.000 0.502 33 S N 1.343 117.276 115.700 0.387 0.000 2.521 33 S HA 0.697 5.078 4.470 -0.150 0.000 0.295 33 S C -1.242 173.438 174.600 0.134 0.000 1.098 33 S CA -0.633 57.676 58.200 0.182 0.000 0.999 33 S CB 1.450 64.789 63.200 0.231 0.000 1.034 33 S HN 0.172 nan 8.310 nan 0.000 0.483 34 V N 4.421 124.241 119.914 -0.157 0.000 2.459 34 V HA 0.551 4.582 4.120 -0.150 0.000 0.295 34 V C -0.964 174.848 176.094 -0.469 0.000 1.029 34 V CA -0.542 61.664 62.300 -0.158 0.000 0.874 34 V CB 1.321 33.001 31.823 -0.238 0.000 0.985 34 V HN 0.925 nan 8.190 nan 0.000 0.438 35 H N 0.713 119.841 119.070 0.097 0.000 2.895 35 H HA 0.677 5.144 4.556 -0.148 0.000 0.373 35 H C -0.036 175.330 175.328 0.065 0.000 1.174 35 H CA -0.631 55.444 56.048 0.045 0.000 1.144 35 H CB 1.925 31.786 29.762 0.165 0.000 1.793 35 H HN 0.709 nan 8.280 nan 0.000 0.551 36 T N -0.761 113.847 114.554 0.090 0.000 2.929 36 T HA 0.645 4.905 4.350 -0.150 0.000 0.284 36 T C -0.578 174.156 174.700 0.057 0.000 1.014 36 T CA -0.842 61.290 62.100 0.054 0.000 1.051 36 T CB 1.493 70.326 68.868 -0.059 0.000 1.028 36 T HN 0.374 nan 8.240 nan 0.000 0.485 37 V N 0.818 120.753 119.914 0.035 0.000 2.841 37 V HA 0.843 4.873 4.120 -0.150 0.000 0.310 37 V C -0.748 175.295 176.094 -0.086 0.000 1.090 37 V CA -0.088 62.193 62.300 -0.033 0.000 0.930 37 V CB 1.980 33.726 31.823 -0.128 0.000 1.014 37 V HN 1.334 nan 8.190 nan 0.000 0.425 38 S N 3.509 119.137 115.700 -0.120 0.000 2.727 38 S HA 0.546 4.926 4.470 -0.150 0.000 0.278 38 S C 0.074 174.595 174.600 -0.131 0.000 1.186 38 S CA -0.401 57.723 58.200 -0.127 0.000 0.836 38 S CB 1.639 64.778 63.200 -0.102 0.000 1.186 38 S HN 0.710 nan 8.310 nan 0.000 0.499 39 L N 1.055 122.204 121.223 -0.124 0.000 2.375 39 L HA 0.331 4.582 4.340 -0.150 0.000 0.215 39 L C -0.220 176.607 176.870 -0.073 0.000 1.108 39 L CA 0.558 55.339 54.840 -0.098 0.000 0.830 39 L CB -0.023 41.977 42.059 -0.099 0.000 0.959 39 L HN 0.492 nan 8.230 nan 0.000 0.457 40 D N -0.513 119.845 120.400 -0.070 0.000 2.340 40 D HA 0.232 4.782 4.640 -0.150 0.000 0.240 40 D C -1.779 174.494 176.300 -0.044 0.000 1.001 40 D CA -1.586 52.385 54.000 -0.049 0.000 0.888 40 D CB 1.550 42.325 40.800 -0.041 0.000 1.310 40 D HN -0.215 nan 8.370 nan 0.000 0.474 41 P HA 0.092 nan 4.420 nan 0.000 0.229 41 P C 0.273 177.556 177.300 -0.028 0.000 1.160 41 P CA 0.649 63.728 63.100 -0.036 0.000 0.777 41 P CB 1.128 32.809 31.700 -0.032 0.000 0.814 42 I N 0.610 121.170 120.570 -0.017 0.000 2.534 42 I HA 0.197 4.277 4.170 -0.150 0.000 0.286 42 I C -0.506 175.623 176.117 0.019 0.000 1.094 42 I CA -1.183 60.117 61.300 0.001 0.000 1.055 42 I CB 2.776 40.775 38.000 -0.002 0.000 1.225 42 I HN -0.313 nan 8.210 nan 0.000 0.435 43 V N 1.828 121.777 119.914 0.059 0.000 2.769 43 V HA 0.668 4.698 4.120 -0.150 0.000 0.312 43 V C -0.083 176.109 176.094 0.163 0.000 1.061 43 V CA -0.441 61.919 62.300 0.101 0.000 0.931 43 V CB 1.795 33.693 31.823 0.125 0.000 1.010 43 V HN 0.631 nan 8.190 nan 0.000 0.433 44 S N 2.731 118.483 115.700 0.087 0.000 2.541 44 S HA 0.652 5.032 4.470 -0.150 0.000 0.283 44 S C 0.343 174.825 174.600 -0.197 0.000 1.196 44 S CA -0.254 57.950 58.200 0.007 0.000 1.062 44 S CB 1.406 64.599 63.200 -0.012 0.000 1.009 44 S HN 1.342 nan 8.310 nan 0.000 0.502 45 S N 1.929 117.363 115.700 -0.443 0.000 2.652 45 S HA 0.427 4.807 4.470 -0.150 0.000 0.270 45 S C 1.133 175.510 174.600 -0.372 0.000 1.243 45 S CA -0.764 56.845 58.200 -0.984 0.000 0.999 45 S CB 0.145 62.749 63.200 -0.992 0.000 0.973 45 S HN 0.588 nan 8.310 nan 0.000 0.544 46 I N 1.270 121.666 120.570 -0.291 0.000 2.361 46 I HA -0.058 4.022 4.170 -0.150 0.000 0.251 46 I C 2.494 178.613 176.117 0.004 0.000 1.133 46 I CA 1.415 62.680 61.300 -0.058 0.000 1.413 46 I CB -0.767 37.273 38.000 0.068 0.000 1.073 46 I HN 0.940 nan 8.210 nan 0.000 0.424 47 G N -0.375 108.419 108.800 -0.011 0.000 2.598 47 G HA2 0.117 3.987 3.960 -0.150 0.000 0.215 47 G HA3 0.117 3.987 3.960 -0.150 0.000 0.215 47 G C 1.345 176.333 174.900 0.147 0.000 1.131 47 G CA 0.652 45.792 45.100 0.067 0.000 0.785 47 G HN 0.573 nan 8.290 nan 0.000 0.539 48 G N -1.673 107.194 108.800 0.110 0.000 2.179 48 G HA2 -0.216 3.654 3.960 -0.150 0.000 0.220 48 G HA3 -0.216 3.654 3.960 -0.150 0.000 0.220 48 G C 0.074 175.070 174.900 0.159 0.000 0.990 48 G CA -0.289 44.880 45.100 0.115 0.000 0.646 48 G HN 0.207 nan 8.290 nan 0.000 0.517 49 F N 1.421 121.324 119.950 -0.078 0.000 2.375 49 F HA 0.605 5.048 4.527 -0.140 0.000 0.333 49 F C 0.983 176.766 175.800 -0.029 0.000 1.104 49 F CA -0.439 57.536 58.000 -0.042 0.000 1.149 49 F CB 1.176 40.163 39.000 -0.021 0.000 1.190 49 F HN -0.120 nan 8.300 nan 0.000 0.533 50 K N 1.775 122.234 120.400 0.099 0.000 2.307 50 K HA 0.416 4.647 4.320 -0.150 0.000 0.263 50 K C -0.741 175.929 176.600 0.117 0.000 0.973 50 K CA -0.579 55.758 56.287 0.082 0.000 0.846 50 K CB 1.486 33.991 32.500 0.009 0.000 1.100 50 K HN 0.508 nan 8.250 nan 0.000 0.438 51 T N 1.185 115.836 114.554 0.161 0.000 2.767 51 T HA 0.101 4.361 4.350 -0.150 0.000 0.284 51 T C -0.106 174.621 174.700 0.044 0.000 0.973 51 T CA -0.360 61.813 62.100 0.121 0.000 0.996 51 T CB 1.277 70.237 68.868 0.153 0.000 0.927 51 T HN 0.355 nan 8.240 nan 0.000 0.456 52 S N 3.640 119.345 115.700 0.008 0.000 2.411 52 S HA 0.301 4.681 4.470 -0.150 0.000 0.304 52 S C 0.361 174.932 174.600 -0.049 0.000 1.098 52 S CA -0.750 57.437 58.200 -0.022 0.000 1.068 52 S CB -0.339 62.843 63.200 -0.030 0.000 1.032 52 S HN 0.501 nan 8.310 nan 0.000 0.511 53 V N 5.894 125.775 119.914 -0.054 0.000 2.673 53 V HA 0.031 4.061 4.120 -0.150 0.000 0.303 53 V C 1.282 177.298 176.094 -0.130 0.000 1.046 53 V CA 0.152 62.403 62.300 -0.082 0.000 1.126 53 V CB 0.694 32.476 31.823 -0.069 0.000 0.934 53 V HN 0.829 nan 8.190 nan 0.000 0.487 54 D N 1.932 122.214 120.400 -0.196 0.000 2.103 54 D HA -0.031 4.519 4.640 -0.150 0.000 0.199 54 D C -0.096 175.889 176.300 -0.525 0.000 0.978 54 D CA 1.768 55.519 54.000 -0.414 0.000 0.829 54 D CB 0.142 40.601 40.800 -0.569 0.000 0.981 54 D HN 0.588 nan 8.370 nan 0.000 0.464 55 Y N 0.128 120.377 120.300 -0.084 0.000 2.409 55 Y HA 0.339 4.799 4.550 -0.151 0.000 0.343 55 Y C 0.354 176.163 175.900 -0.151 0.000 0.973 55 Y CA -1.032 56.992 58.100 -0.126 0.000 1.064 55 Y CB 1.632 39.989 38.460 -0.173 0.000 1.207 55 Y HN -0.236 nan 8.280 nan 0.000 0.452 56 I N 4.090 124.675 120.570 0.025 0.000 2.440 56 I HA 0.214 4.294 4.170 -0.150 0.000 0.294 56 I C 0.463 176.516 176.117 -0.106 0.000 0.995 56 I CA -0.853 60.416 61.300 -0.052 0.000 1.306 56 I CB 1.105 39.082 38.000 -0.038 0.000 1.407 56 I HN 0.594 nan 8.210 nan 0.000 0.501 57 I N 5.227 125.689 120.570 -0.179 0.000 2.742 57 I HA 0.068 4.148 4.170 -0.150 0.000 0.287 57 I C 1.290 177.334 176.117 -0.121 0.000 1.186 57 I CA 1.000 62.144 61.300 -0.260 0.000 1.417 57 I CB 0.027 37.882 38.000 -0.243 0.000 1.377 57 I HN 0.950 nan 8.210 nan 0.000 0.556 58 G N 5.102 113.840 108.800 -0.104 0.000 2.231 58 G HA2 -0.206 3.664 3.960 -0.150 0.000 0.206 58 G HA3 -0.206 3.664 3.960 -0.150 0.000 0.206 58 G C 0.401 175.283 174.900 -0.030 0.000 0.996 58 G CA -0.240 44.846 45.100 -0.022 0.000 0.645 58 G HN 0.540 nan 8.290 nan 0.000 0.498 59 L N 1.155 122.342 121.223 -0.060 0.000 3.135 59 L HA 0.312 4.562 4.340 -0.150 0.000 0.279 59 L C 0.957 177.765 176.870 -0.103 0.000 1.200 59 L CA -0.060 54.760 54.840 -0.033 0.000 1.016 59 L CB 0.364 42.435 42.059 0.020 0.000 1.391 59 L HN 0.415 nan 8.230 nan 0.000 0.588 60 E N 2.138 122.190 120.200 -0.246 0.000 2.318 60 E HA 0.325 4.585 4.350 -0.150 0.000 0.265 60 E C -2.497 173.832 176.600 -0.451 0.000 1.069 60 E CA -2.067 53.962 56.400 -0.618 0.000 0.893 60 E CB 0.170 29.521 29.700 -0.582 0.000 1.076 60 E HN -0.127 nan 8.360 nan 0.000 0.414 61 P HA 0.029 nan 4.420 nan 0.000 0.265 61 P C 0.310 177.637 177.300 0.045 0.000 1.193 61 P CA 0.158 63.127 63.100 -0.217 0.000 0.765 61 P CB 0.808 32.379 31.700 -0.215 0.000 0.823 62 A N 4.096 126.959 122.820 0.073 0.000 1.940 62 A HA -0.176 4.054 4.320 -0.150 0.000 0.219 62 A C 0.775 178.467 177.584 0.180 0.000 1.176 62 A CA 1.614 53.731 52.037 0.134 0.000 0.631 62 A CB -1.004 18.038 19.000 0.070 0.000 0.814 62 A HN 0.832 nan 8.150 nan 0.000 0.446 63 N N -1.622 117.175 118.700 0.162 0.000 2.249 63 N HA 0.604 5.254 4.740 -0.150 0.000 0.296 63 N C -0.675 174.955 175.510 0.201 0.000 1.051 63 N CA -0.751 52.339 53.050 0.067 0.000 0.815 63 N CB 1.354 39.821 38.487 -0.034 0.000 1.487 63 N HN 0.320 nan 8.380 nan 0.000 0.475 64 F N -1.447 118.508 119.950 0.008 0.000 2.692 64 F HA 0.607 5.044 4.527 -0.151 0.000 0.320 64 F C 0.199 176.022 175.800 0.039 0.000 1.123 64 F CA -1.179 56.843 58.000 0.037 0.000 0.961 64 F CB 1.259 40.312 39.000 0.089 0.000 1.383 64 F HN 0.185 nan 8.300 nan 0.000 0.483 65 N N -0.024 118.802 118.700 0.210 0.000 2.388 65 N HA 0.174 4.824 4.740 -0.150 0.000 0.176 65 N C -0.841 174.811 175.510 0.237 0.000 1.062 65 N CA 0.604 53.731 53.050 0.129 0.000 0.895 65 N CB 1.394 39.917 38.487 0.061 0.000 1.018 65 N HN 0.490 nan 8.380 nan 0.000 0.456 66 L N 0.946 122.415 121.223 0.410 0.000 2.482 66 L HA 0.444 4.694 4.340 -0.150 0.000 0.263 66 L C -1.962 175.122 176.870 0.357 0.000 0.957 66 L CA -0.830 54.178 54.840 0.281 0.000 0.836 66 L CB 2.122 44.320 42.059 0.231 0.000 1.324 66 L HN -0.189 nan 8.230 nan 0.000 0.406 67 L N 6.081 127.407 121.223 0.171 0.000 2.316 67 L HA 0.811 5.061 4.340 -0.150 0.000 0.280 67 L C -1.142 175.687 176.870 -0.069 0.000 1.006 67 L CA -0.123 54.823 54.840 0.177 0.000 0.836 67 L CB 1.428 43.584 42.059 0.161 0.000 1.221 67 L HN 0.453 nan 8.230 nan 0.000 0.418 71 G N 2.425 111.251 108.800 0.044 0.000 2.611 71 G HA2 0.697 4.567 3.960 -0.150 0.000 0.273 71 G HA3 0.697 4.567 3.960 -0.150 0.000 0.273 71 G C 0.075 175.163 174.900 0.314 0.000 1.305 71 G CA 0.136 45.330 45.100 0.156 0.000 1.010 71 G HN 1.711 nan 8.290 nan 0.000 0.509 72 G N -1.735 107.266 108.800 0.336 0.000 2.356 72 G HA2 0.266 4.136 3.960 -0.150 0.000 0.288 72 G HA3 0.266 4.136 3.960 -0.150 0.000 0.288 72 G C -0.709 174.359 174.900 0.280 0.000 1.302 72 G CA -0.043 45.205 45.100 0.247 0.000 0.887 72 G HN 0.384 nan 8.290 nan 0.000 0.521 73 D N 0.205 120.705 120.400 0.167 0.000 2.358 73 D HA 0.270 4.820 4.640 -0.150 0.000 0.224 73 D C 1.282 177.644 176.300 0.103 0.000 1.123 73 D CA 0.586 54.678 54.000 0.154 0.000 0.833 73 D CB 0.687 41.555 40.800 0.113 0.000 0.946 73 D HN 0.193 nan 8.370 nan 0.000 0.505 74 S N -0.645 115.067 115.700 0.019 0.000 2.663 74 S HA 0.091 4.471 4.470 -0.150 0.000 0.243 74 S C 0.842 175.346 174.600 -0.160 0.000 1.009 74 S CA -0.681 57.465 58.200 -0.092 0.000 0.988 74 S CB -0.030 63.055 63.200 -0.192 0.000 0.896 74 S HN 0.314 nan 8.310 nan 0.000 0.502 75 W N 2.214 123.572 121.300 0.097 0.000 2.937 75 W HA 0.175 4.744 4.660 -0.151 0.000 0.245 75 W C 0.674 177.317 176.519 0.207 0.000 1.306 75 W CA -0.126 57.299 57.345 0.132 0.000 1.470 75 W CB 0.031 29.582 29.460 0.151 0.000 1.132 75 W HN 0.075 nan 8.180 nan 0.000 0.675 76 S N 1.856 117.738 115.700 0.305 0.000 4.139 76 S HA 0.064 4.444 4.470 -0.150 0.000 0.215 76 S C -0.127 174.579 174.600 0.178 0.000 1.390 76 S CA -0.141 58.200 58.200 0.234 0.000 0.885 76 S CB -0.787 62.517 63.200 0.174 0.000 1.560 76 S HN 0.097 nan 8.310 nan 0.000 0.449 77 N N 1.597 120.448 118.700 0.251 0.000 2.399 77 N HA 0.196 4.846 4.740 -0.150 0.000 0.280 77 N C -0.474 175.177 175.510 0.235 0.000 1.008 77 N CA -0.381 52.781 53.050 0.186 0.000 0.894 77 N CB 1.526 40.075 38.487 0.103 0.000 1.273 77 N HN 0.244 nan 8.380 nan 0.000 0.486 78 D N 1.105 121.583 120.400 0.131 0.000 2.340 78 D HA -0.045 4.505 4.640 -0.150 0.000 0.220 78 D C 0.069 176.438 176.300 0.115 0.000 1.039 78 D CA 0.132 54.192 54.000 0.100 0.000 0.866 78 D CB 0.196 41.026 40.800 0.051 0.000 0.913 78 D HN 0.524 nan 8.370 nan 0.000 0.523 79 N N 1.804 120.581 118.700 0.128 0.000 2.315 79 N HA -0.132 4.518 4.740 -0.150 0.000 0.270 79 N C 1.408 177.006 175.510 0.146 0.000 1.329 79 N CA 0.090 53.204 53.050 0.107 0.000 0.860 79 N CB 0.664 39.195 38.487 0.074 0.000 1.095 79 N HN -0.038 nan 8.380 nan 0.000 0.487 80 K N 3.932 124.398 120.400 0.109 0.000 2.211 80 K HA -0.083 4.147 4.320 -0.150 0.000 0.203 80 K C 1.087 177.783 176.600 0.161 0.000 1.050 80 K CA 1.238 57.598 56.287 0.121 0.000 0.945 80 K CB 0.194 32.737 32.500 0.071 0.000 0.732 80 K HN 0.332 nan 8.250 nan 0.000 0.451 81 K N 0.682 121.162 120.400 0.133 0.000 2.025 81 K HA -0.094 4.136 4.320 -0.150 0.000 0.207 81 K C 2.055 178.797 176.600 0.237 0.000 1.049 81 K CA 1.218 57.598 56.287 0.156 0.000 0.933 81 K CB -0.679 31.870 32.500 0.081 0.000 0.714 81 K HN 0.220 nan 8.250 nan 0.000 0.438 82 L N 1.532 122.874 121.223 0.199 0.000 1.989 82 L HA -0.169 4.081 4.340 -0.150 0.000 0.211 82 L C 2.269 179.360 176.870 0.370 0.000 1.071 82 L CA 1.408 56.389 54.840 0.234 0.000 0.749 82 L CB -0.864 41.259 42.059 0.107 0.000 0.890 82 L HN 0.091 nan 8.230 nan 0.000 0.431 83 L N -0.788 120.685 121.223 0.417 0.000 2.012 83 L HA -0.265 3.986 4.340 -0.150 0.000 0.210 83 L C 2.592 179.646 176.870 0.306 0.000 1.073 83 L CA 2.396 57.491 54.840 0.424 0.000 0.748 83 L CB -1.065 41.161 42.059 0.277 0.000 0.891 83 L HN 0.603 nan 8.230 nan 0.000 0.431 84 H N -1.349 117.844 119.070 0.205 0.000 2.319 84 H HA -0.276 4.191 4.556 -0.149 0.000 0.299 84 H C 1.949 177.409 175.328 0.221 0.000 1.092 84 H CA 2.372 58.524 56.048 0.172 0.000 1.302 84 H CB -0.570 29.280 29.762 0.147 0.000 1.373 84 H HN 0.438 nan 8.280 nan 0.000 0.497 85 F N 1.098 121.105 119.950 0.096 0.000 2.065 85 F HA -0.251 4.186 4.527 -0.151 0.000 0.298 85 F C 2.506 178.358 175.800 0.087 0.000 1.112 85 F CA 2.336 60.370 58.000 0.057 0.000 1.212 85 F CB -1.118 37.947 39.000 0.108 0.000 0.975 85 F HN 0.165 nan 8.300 nan 0.000 0.476 86 V N -0.994 118.872 119.914 -0.081 0.000 2.307 86 V HA -0.230 3.801 4.120 -0.150 0.000 0.245 86 V C 2.402 178.542 176.094 0.077 0.000 1.045 86 V CA 2.228 64.473 62.300 -0.091 0.000 1.024 86 V CB -1.389 30.569 31.823 0.226 0.000 0.651 86 V HN 0.381 nan 8.190 nan 0.000 0.449 87 K N 0.345 120.798 120.400 0.090 0.000 2.103 87 K HA -0.166 4.064 4.320 -0.150 0.000 0.207 87 K C 2.219 178.829 176.600 0.016 0.000 1.048 87 K CA 2.119 58.439 56.287 0.055 0.000 0.930 87 K CB -0.453 32.052 32.500 0.007 0.000 0.716 87 K HN 0.646 nan 8.250 nan 0.000 0.444 88 T N 0.363 114.837 114.554 -0.133 0.000 2.821 88 T HA -0.109 4.151 4.350 -0.150 0.000 0.267 88 T C 1.781 176.403 174.700 -0.130 0.000 1.046 88 T CA 1.174 63.169 62.100 -0.176 0.000 1.139 88 T CB -0.230 68.445 68.868 -0.321 0.000 0.871 88 T HN 0.377 nan 8.240 nan 0.000 0.454 89 A N 0.733 123.444 122.820 -0.181 0.000 1.933 89 A HA -0.020 4.210 4.320 -0.150 0.000 0.218 89 A C 1.970 179.430 177.584 -0.206 0.000 1.175 89 A CA 1.297 53.175 52.037 -0.267 0.000 0.628 89 A CB -0.990 17.802 19.000 -0.348 0.000 0.814 89 A HN 0.475 nan 8.150 nan 0.000 0.444 90 F N 0.223 120.072 119.950 -0.168 0.000 2.134 90 F HA -0.208 4.229 4.527 -0.150 0.000 0.299 90 F C 2.831 178.577 175.800 -0.091 0.000 1.097 90 F CA 2.004 59.933 58.000 -0.119 0.000 1.264 90 F CB -0.352 38.592 39.000 -0.094 0.000 1.001 90 F HN 0.299 nan 8.300 nan 0.000 0.479 91 Q N 0.196 120.056 119.800 0.100 0.000 2.096 91 Q HA -0.224 4.026 4.340 -0.150 0.000 0.204 91 Q C 1.818 177.809 176.000 -0.015 0.000 0.982 91 Q CA 1.543 57.368 55.803 0.036 0.000 0.850 91 Q CB -0.380 28.365 28.738 0.012 0.000 0.901 91 Q HN 0.394 nan 8.270 nan 0.000 0.422 92 K N 0.847 121.206 120.400 -0.067 0.000 2.555 92 K HA -0.070 4.160 4.320 -0.150 0.000 0.193 92 K C 0.282 176.815 176.600 -0.112 0.000 1.032 92 K CA 0.432 56.659 56.287 -0.101 0.000 1.004 92 K CB -0.134 32.270 32.500 -0.160 0.000 0.804 92 K HN 0.173 nan 8.250 nan 0.000 0.496 93 N N 1.070 119.710 118.700 -0.100 0.000 2.735 93 N HA -0.183 4.467 4.740 -0.150 0.000 0.248 93 N C -0.485 174.930 175.510 -0.159 0.000 1.083 93 N CA 0.540 53.529 53.050 -0.102 0.000 0.703 93 N CB -1.599 36.860 38.487 -0.046 0.000 1.005 93 N HN 0.434 nan 8.380 nan 0.000 0.550 94 I N -2.914 117.510 120.570 -0.243 0.000 2.581 94 I HA 0.599 4.679 4.170 -0.150 0.000 0.288 94 I C -1.886 174.078 176.117 -0.254 0.000 1.047 94 I CA -2.068 59.078 61.300 -0.257 0.000 1.374 94 I CB 0.802 38.567 38.000 -0.391 0.000 1.423 94 I HN -0.095 nan 8.210 nan 0.000 0.549 95 P HA 0.194 nan 4.420 nan 0.000 0.262 95 P C -0.892 176.281 177.300 -0.212 0.000 1.182 95 P CA 0.607 63.615 63.100 -0.153 0.000 0.761 95 P CB 0.303 31.966 31.700 -0.062 0.000 0.795 96 I N 2.120 122.523 120.570 -0.278 0.000 2.582 96 I HA 0.633 4.713 4.170 -0.150 0.000 0.292 96 I C -0.396 175.594 176.117 -0.212 0.000 1.066 96 I CA -0.890 60.229 61.300 -0.301 0.000 1.053 96 I CB 2.325 39.991 38.000 -0.557 0.000 1.241 96 I HN 0.247 nan 8.210 nan 0.000 0.421 97 A N 4.750 127.479 122.820 -0.151 0.000 2.353 97 A HA 0.916 5.146 4.320 -0.150 0.000 0.299 97 A C -0.919 176.760 177.584 0.158 0.000 1.089 97 A CA -0.476 51.531 52.037 -0.051 0.000 0.736 97 A CB 1.452 20.252 19.000 -0.333 0.000 1.195 97 A HN 0.780 nan 8.150 nan 0.000 0.447 98 A N 2.448 125.403 122.820 0.226 0.000 2.371 98 A HA 0.840 5.070 4.320 -0.150 0.000 0.311 98 A C -0.771 176.749 177.584 -0.107 0.000 1.068 98 A CA -0.457 51.606 52.037 0.043 0.000 0.744 98 A CB 0.902 19.866 19.000 -0.060 0.000 1.239 98 A HN 1.402 nan 8.150 nan 0.000 0.435 99 I N 1.554 121.896 120.570 -0.380 0.000 2.769 99 I HA 0.529 4.609 4.170 -0.150 0.000 0.298 99 I C 0.622 176.539 176.117 -0.334 0.000 1.128 99 I CA -0.234 60.728 61.300 -0.563 0.000 1.031 99 I CB 1.594 38.857 38.000 -1.229 0.000 1.235 99 I HN 1.271 nan 8.210 nan 0.000 0.423 100 C N 3.719 122.893 119.300 -0.211 0.000 0.168 100 C HA -0.272 4.099 4.460 -0.150 0.000 0.017 100 C C 2.221 177.171 174.990 -0.066 0.000 0.171 100 C CA 1.189 60.157 59.018 -0.084 0.000 0.499 100 C CB -1.669 26.041 27.740 -0.050 0.000 3.212 100 C HN 1.177 nan 8.230 nan 0.000 1.118 101 G N 0.477 109.264 108.800 -0.022 0.000 2.450 101 G HA2 0.071 3.942 3.960 -0.150 0.000 0.220 101 G HA3 0.071 3.942 3.960 -0.150 0.000 0.220 101 G C 1.796 176.333 174.900 -0.605 0.000 1.130 101 G CA 2.266 47.352 45.100 -0.023 0.000 0.760 101 G HN 1.768 nan 8.290 nan 0.000 0.557 102 A N 0.146 122.304 122.820 -1.103 0.000 1.917 102 A HA -0.030 4.200 4.320 -0.150 0.000 0.219 102 A C 2.608 179.794 177.584 -0.662 0.000 1.182 102 A CA 1.962 53.056 52.037 -1.572 0.000 0.633 102 A CB -0.841 17.544 19.000 -1.025 0.000 0.819 102 A HN 0.616 nan 8.150 nan 0.000 0.448 103 V N 0.453 120.177 119.914 -0.318 0.000 2.515 103 V HA -0.207 3.824 4.120 -0.150 0.000 0.250 103 V C 1.810 177.808 176.094 -0.159 0.000 1.058 103 V CA 2.645 64.866 62.300 -0.132 0.000 1.064 103 V CB -0.739 31.123 31.823 0.065 0.000 0.675 103 V HN 0.566 nan 8.190 nan 0.000 0.461 104 D N -0.365 120.032 120.400 -0.005 0.000 2.149 104 D HA -0.201 4.349 4.640 -0.150 0.000 0.198 104 D C 1.842 178.095 176.300 -0.078 0.000 0.990 104 D CA 1.685 55.722 54.000 0.061 0.000 0.839 104 D CB -0.299 40.712 40.800 0.351 0.000 0.948 104 D HN 0.593 nan 8.370 nan 0.000 0.460 105 F N 1.436 121.279 119.950 -0.178 0.000 2.102 105 F HA -0.114 4.323 4.527 -0.150 0.000 0.298 105 F C 2.218 177.884 175.800 -0.222 0.000 1.105 105 F CA 1.027 58.958 58.000 -0.116 0.000 1.239 105 F CB -0.215 38.783 39.000 -0.004 0.000 0.991 105 F HN -0.138 nan 8.300 nan 0.000 0.474 106 L N -0.158 120.995 121.223 -0.117 0.000 2.012 106 L HA -0.233 4.017 4.340 -0.150 0.000 0.210 106 L C 2.821 179.449 176.870 -0.402 0.000 1.073 106 L CA 1.269 55.971 54.840 -0.231 0.000 0.748 106 L CB -1.403 40.567 42.059 -0.149 0.000 0.891 106 L HN 0.253 nan 8.230 nan 0.000 0.431 107 A N 0.173 122.655 122.820 -0.564 0.000 1.883 107 A HA -0.274 3.957 4.320 -0.150 0.000 0.217 107 A C 2.396 179.781 177.584 -0.332 0.000 1.186 107 A CA 2.096 53.746 52.037 -0.646 0.000 0.624 107 A CB -0.498 17.450 19.000 -1.753 0.000 0.822 107 A HN 0.324 nan 8.150 nan 0.000 0.444 108 K N -0.546 119.548 120.400 -0.510 0.000 2.211 108 K HA -0.110 4.120 4.320 -0.150 0.000 0.203 108 K C 0.253 176.553 176.600 -0.501 0.000 1.050 108 K CA 1.444 57.283 56.287 -0.748 0.000 0.945 108 K CB -0.135 31.678 32.500 -1.145 0.000 0.732 108 K HN 0.517 nan 8.250 nan 0.000 0.451 109 N N -0.362 118.032 118.700 -0.510 0.000 2.320 109 N HA 0.138 4.788 4.740 -0.150 0.000 0.237 109 N C -0.111 175.209 175.510 -0.317 0.000 1.129 109 N CA 0.518 53.308 53.050 -0.432 0.000 0.854 109 N CB 1.303 39.442 38.487 -0.580 0.000 1.083 109 N HN 0.286 nan 8.380 nan 0.000 0.504 110 G N 0.366 109.019 108.800 -0.245 0.000 2.233 110 G HA2 -0.298 3.572 3.960 -0.150 0.000 0.270 110 G HA3 -0.298 3.572 3.960 -0.150 0.000 0.270 110 G C 0.603 175.356 174.900 -0.246 0.000 1.011 110 G CA 0.296 45.287 45.100 -0.183 0.000 0.762 110 G HN 0.436 nan 8.290 nan 0.000 0.511 111 L N -1.014 119.996 121.223 -0.355 0.000 2.591 111 L HA 0.338 4.588 4.340 -0.150 0.000 0.228 111 L C 2.104 178.770 176.870 -0.339 0.000 1.133 111 L CA 0.164 54.685 54.840 -0.532 0.000 0.880 111 L CB 0.090 41.622 42.059 -0.877 0.000 1.033 111 L HN 0.318 nan 8.230 nan 0.000 0.450 112 L N -0.978 120.110 121.223 -0.226 0.000 2.808 112 L HA 0.165 4.415 4.340 -0.150 0.000 0.246 112 L C 1.241 178.054 176.870 -0.095 0.000 1.153 112 L CA -0.189 54.525 54.840 -0.209 0.000 0.956 112 L CB -0.035 41.758 42.059 -0.443 0.000 1.270 112 L HN 0.185 nan 8.230 nan 0.000 0.528 113 N N 0.783 119.447 118.700 -0.059 0.000 2.512 113 N HA -0.065 4.586 4.740 -0.150 0.000 0.183 113 N C 0.724 176.246 175.510 0.020 0.000 1.073 113 N CA 0.802 53.828 53.050 -0.040 0.000 0.911 113 N CB 0.051 38.496 38.487 -0.070 0.000 0.964 113 N HN 0.354 nan 8.380 nan 0.000 0.447 114 N N -0.099 118.656 118.700 0.092 0.000 2.299 114 N HA 0.069 4.719 4.740 -0.150 0.000 0.246 114 N C -0.773 174.703 175.510 -0.057 0.000 1.254 114 N CA -0.037 53.033 53.050 0.034 0.000 0.879 114 N CB 0.910 39.397 38.487 0.000 0.000 1.214 114 N HN 0.259 nan 8.380 nan 0.000 0.510 115 H N -0.511 118.619 119.070 0.100 0.000 2.930 115 H HA 0.303 4.769 4.556 -0.150 0.000 0.371 115 H C -0.402 175.081 175.328 0.258 0.000 1.169 115 H CA -0.432 55.700 56.048 0.141 0.000 1.157 115 H CB 2.014 31.860 29.762 0.140 0.000 1.789 115 H HN -0.124 nan 8.280 nan 0.000 0.547 116 S N 2.098 117.975 115.700 0.295 0.000 2.593 116 S HA 0.200 4.580 4.470 -0.150 0.000 0.269 116 S C 0.001 174.776 174.600 0.290 0.000 1.334 116 S CA -0.388 57.943 58.200 0.218 0.000 1.015 116 S CB 0.342 63.588 63.200 0.077 0.000 0.912 116 S HN 0.689 nan 8.310 nan 0.000 0.541 117 H N -1.150 117.952 119.070 0.053 0.000 2.887 117 H HA 0.621 5.087 4.556 -0.151 0.000 0.290 117 H C -0.960 174.231 175.328 -0.228 0.000 1.429 117 H CA -0.681 55.372 56.048 0.008 0.000 1.137 117 H CB 1.018 30.858 29.762 0.130 0.000 1.824 117 H HN 0.601 nan 8.280 nan 0.000 0.520 118 T N -1.449 112.972 114.554 -0.221 0.000 2.754 118 T HA 0.683 4.943 4.350 -0.150 0.000 0.296 118 T C -0.636 174.025 174.700 -0.066 0.000 1.205 118 T CA 0.137 61.798 62.100 -0.731 0.000 1.009 118 T CB 1.809 70.369 68.868 -0.514 0.000 1.368 118 T HN 1.239 nan 8.240 nan 0.000 0.509 119 G N 0.422 109.255 108.800 0.055 0.000 2.490 119 G HA2 0.300 4.170 3.960 -0.150 0.000 0.308 119 G HA3 0.300 4.170 3.960 -0.150 0.000 0.308 119 G C 0.148 175.116 174.900 0.114 0.000 1.286 119 G CA -0.238 45.060 45.100 0.330 0.000 0.825 119 G HN 0.682 nan 8.290 nan 0.000 0.479 120 N N -1.212 117.456 118.700 -0.054 0.000 2.051 120 N HA 0.092 4.742 4.740 -0.150 0.000 0.192 120 N C -0.409 174.485 175.510 -1.028 0.000 1.049 120 N CA 1.346 54.066 53.050 -0.550 0.000 0.845 120 N CB -0.058 38.179 38.487 -0.417 0.000 1.031 120 N HN 0.241 nan 8.380 nan 0.000 0.425 121 F N -0.908 118.930 119.950 -0.187 0.000 2.653 121 F HA 0.254 4.692 4.527 -0.147 0.000 0.327 121 F C 0.367 175.593 175.800 -0.956 0.000 1.195 121 F CA -0.650 57.115 58.000 -0.392 0.000 0.993 121 F CB 1.101 39.975 39.000 -0.210 0.000 1.259 121 F HN -0.291 nan 8.300 nan 0.000 0.478 122 V N 3.700 122.857 119.914 -1.261 0.000 2.594 122 V HA -0.287 3.743 4.120 -0.150 0.000 0.253 122 V C 1.689 177.148 176.094 -1.058 0.000 1.069 122 V CA 2.134 63.400 62.300 -1.723 0.000 1.082 122 V CB -0.512 30.182 31.823 -1.881 0.000 0.680 122 V HN 0.851 nan 8.190 nan 0.000 0.469 123 Y N -0.768 119.187 120.300 -0.575 0.000 2.384 123 Y HA -0.183 4.276 4.550 -0.151 0.000 0.289 123 Y C 2.097 177.800 175.900 -0.328 0.000 1.152 123 Y CA 1.771 59.661 58.100 -0.349 0.000 1.258 123 Y CB -0.177 38.142 38.460 -0.234 0.000 0.979 123 Y HN 0.334 nan 8.280 nan 0.000 0.549 124 L N -1.253 119.792 121.223 -0.297 0.000 2.376 124 L HA -0.135 4.115 4.340 -0.150 0.000 0.219 124 L C 1.080 177.757 176.870 -0.322 0.000 1.133 124 L CA 1.339 56.064 54.840 -0.192 0.000 0.816 124 L CB -0.337 41.690 42.059 -0.054 0.000 0.933 124 L HN 0.220 nan 8.230 nan 0.000 0.449 125 W N -0.103 120.788 121.300 -0.682 0.000 3.220 125 W HA 0.177 4.745 4.660 -0.152 0.000 0.328 125 W C 1.993 178.154 176.519 -0.596 0.000 1.205 125 W CA 0.122 56.729 57.345 -1.229 0.000 1.773 125 W CB -0.925 27.851 29.460 -1.141 0.000 1.086 125 W HN 0.306 nan 8.180 nan 0.000 0.622 126 K N 0.628 120.939 120.400 -0.149 0.000 2.228 126 K HA -0.214 4.016 4.320 -0.150 0.000 0.205 126 K C 0.389 177.035 176.600 0.077 0.000 1.045 126 K CA 2.055 58.340 56.287 -0.005 0.000 0.931 126 K CB -0.333 32.161 32.500 -0.010 0.000 0.727 126 K HN -0.026 nan 8.250 nan 0.000 0.458 127 D N -0.442 120.005 120.400 0.079 0.000 2.395 127 D HA 0.035 4.585 4.640 -0.150 0.000 0.213 127 D C -0.507 175.968 176.300 0.292 0.000 1.110 127 D CA -0.151 53.945 54.000 0.160 0.000 0.835 127 D CB 0.118 41.000 40.800 0.137 0.000 0.965 127 D HN 0.100 nan 8.370 nan 0.000 0.505 128 Y N 2.647 123.030 120.300 0.138 0.000 2.650 128 Y HA -0.010 4.450 4.550 -0.151 0.000 0.342 128 Y C 1.929 177.887 175.900 0.096 0.000 1.110 128 Y CA -0.727 57.434 58.100 0.101 0.000 1.438 128 Y CB 0.378 38.898 38.460 0.099 0.000 1.181 128 Y HN 0.024 nan 8.280 nan 0.000 0.526 129 K N 1.064 121.572 120.400 0.180 0.000 2.360 129 K HA -0.155 4.076 4.320 -0.150 0.000 0.201 129 K C 0.645 177.289 176.600 0.074 0.000 1.046 129 K CA 1.497 57.846 56.287 0.102 0.000 0.945 129 K CB 0.048 32.578 32.500 0.049 0.000 0.750 129 K HN 0.609 nan 8.250 nan 0.000 0.464 130 Q N -0.159 119.680 119.800 0.065 0.000 2.282 130 Q HA 0.031 4.281 4.340 -0.150 0.000 0.206 130 Q C -0.687 175.361 176.000 0.081 0.000 0.878 130 Q CA -0.226 55.586 55.803 0.015 0.000 0.944 130 Q CB 0.376 29.066 28.738 -0.081 0.000 1.100 130 Q HN 0.298 nan 8.270 nan 0.000 0.509 131 Y N 1.384 121.715 120.300 0.052 0.000 2.691 131 Y HA 0.262 4.723 4.550 -0.149 0.000 0.338 131 Y C -0.765 175.181 175.900 0.077 0.000 1.148 131 Y CA -0.577 57.565 58.100 0.069 0.000 1.430 131 Y CB 0.030 38.602 38.460 0.187 0.000 1.303 131 Y HN -0.318 nan 8.280 nan 0.000 0.499 132 K N 7.236 127.497 120.400 -0.231 0.000 2.762 132 K HA 0.340 4.570 4.320 -0.150 0.000 0.180 132 K C -2.880 173.570 176.600 -0.250 0.000 1.067 132 K CA -2.331 53.816 56.287 -0.234 0.000 0.973 132 K CB 0.607 33.050 32.500 -0.095 0.000 1.290 132 K HN 0.325 nan 8.250 nan 0.000 0.604 133 P HA 0.075 nan 4.420 nan 0.000 0.271 133 P C 0.621 177.882 177.300 -0.065 0.000 1.218 133 P CA -0.207 62.790 63.100 -0.171 0.000 0.780 133 P CB 0.982 32.619 31.700 -0.106 0.000 0.901 134 I N -0.835 119.730 120.570 -0.007 0.000 2.867 134 I HA 0.083 4.163 4.170 -0.150 0.000 0.265 134 I C 0.413 176.547 176.117 0.028 0.000 1.162 134 I CA 0.286 61.585 61.300 -0.001 0.000 1.471 134 I CB -0.256 37.740 38.000 -0.006 0.000 1.123 134 I HN 0.030 nan 8.210 nan 0.000 0.440 135 S N 1.669 117.415 115.700 0.076 0.000 2.462 135 S HA 0.360 4.740 4.470 -0.150 0.000 0.294 135 S C 0.007 174.687 174.600 0.133 0.000 1.144 135 S CA -0.503 57.755 58.200 0.096 0.000 1.088 135 S CB 1.658 64.933 63.200 0.124 0.000 1.009 135 S HN 0.394 nan 8.310 nan 0.000 0.484 136 S N 1.798 117.541 115.700 0.071 0.000 2.584 136 S HA 0.345 4.726 4.470 -0.150 0.000 0.270 136 S C -0.202 174.393 174.600 -0.010 0.000 1.346 136 S CA -0.567 57.681 58.200 0.081 0.000 1.018 136 S CB 0.038 63.275 63.200 0.061 0.000 0.899 136 S HN 0.507 nan 8.310 nan 0.000 0.542 137 F N 3.929 123.815 119.950 -0.106 0.000 2.495 137 F HA 0.401 4.838 4.527 -0.150 0.000 0.365 137 F C -0.260 175.444 175.800 -0.160 0.000 1.090 137 F CA -0.161 57.697 58.000 -0.236 0.000 1.235 137 F CB 0.432 39.407 39.000 -0.040 0.000 1.119 137 F HN 0.229 nan 8.300 nan 0.000 0.562 138 V N 6.373 125.931 119.914 -0.593 0.000 2.427 138 V HA 0.152 4.182 4.120 -0.150 0.000 0.286 138 V C -0.221 175.658 176.094 -0.360 0.000 1.034 138 V CA -0.828 61.279 62.300 -0.321 0.000 0.893 138 V CB 1.508 33.185 31.823 -0.245 0.000 0.982 138 V HN 0.656 nan 8.190 nan 0.000 0.452 139 E N 5.139 125.305 120.200 -0.057 0.000 1.892 139 E HA 0.329 4.590 4.350 -0.150 0.000 0.271 139 E C -0.518 176.072 176.600 -0.017 0.000 1.146 139 E CA -0.122 56.298 56.400 0.033 0.000 1.096 139 E CB 0.353 30.127 29.700 0.123 0.000 1.155 139 E HN 0.529 nan 8.360 nan 0.000 0.458 140 K N 0.757 121.113 120.400 -0.073 0.000 2.495 140 K HA 0.211 4.441 4.320 -0.150 0.000 0.268 140 K C 0.641 177.214 176.600 -0.045 0.000 1.008 140 K CA -0.920 55.342 56.287 -0.042 0.000 0.882 140 K CB 1.559 34.034 32.500 -0.042 0.000 1.443 140 K HN -0.011 nan 8.250 nan 0.000 0.447 141 Q N -0.105 119.688 119.800 -0.013 0.000 2.061 141 Q HA -0.080 4.171 4.340 -0.150 0.000 0.204 141 Q C 0.204 176.205 176.000 0.002 0.000 0.984 141 Q CA 1.543 57.345 55.803 -0.001 0.000 0.846 141 Q CB 0.044 28.796 28.738 0.022 0.000 0.902 141 Q HN 0.608 nan 8.270 nan 0.000 0.421 142 A N -0.834 121.994 122.820 0.014 0.000 2.572 142 A HA 0.642 4.872 4.320 -0.150 0.000 0.295 142 A C -1.305 176.290 177.584 0.018 0.000 1.072 142 A CA -0.553 51.511 52.037 0.044 0.000 0.691 142 A CB 2.023 21.093 19.000 0.116 0.000 1.291 142 A HN -0.038 nan 8.150 nan 0.000 0.404 143 V N 1.267 121.198 119.914 0.028 0.000 2.841 143 V HA 0.700 4.730 4.120 -0.150 0.000 0.310 143 V C -0.283 175.838 176.094 0.044 0.000 1.090 143 V CA -0.673 61.636 62.300 0.015 0.000 0.930 143 V CB 2.087 33.894 31.823 -0.026 0.000 1.014 143 V HN 0.972 nan 8.190 nan 0.000 0.425 144 R N 2.300 122.822 120.500 0.038 0.000 2.621 144 R HA 0.626 4.876 4.340 -0.150 0.000 0.292 144 R C -2.043 174.295 176.300 0.063 0.000 0.969 144 R CA -0.453 55.673 56.100 0.042 0.000 0.887 144 R CB 1.842 32.153 30.300 0.018 0.000 1.180 144 R HN 0.776 nan 8.270 nan 0.000 0.450 145 D N 4.104 124.565 120.400 0.103 0.000 2.386 145 D HA 0.280 4.830 4.640 -0.150 0.000 0.247 145 D C -0.499 175.912 176.300 0.185 0.000 1.336 145 D CA -0.163 53.921 54.000 0.141 0.000 0.976 145 D CB 0.754 41.676 40.800 0.203 0.000 1.257 145 D HN 0.721 nan 8.370 nan 0.000 0.570 146 K N 1.766 122.228 120.400 0.104 0.000 1.751 146 K HA -0.256 3.974 4.320 -0.150 0.000 0.134 146 K C 0.137 176.780 176.600 0.070 0.000 1.167 146 K CA 1.344 57.686 56.287 0.092 0.000 0.330 146 K CB -0.926 31.648 32.500 0.123 0.000 0.663 146 K HN 0.341 nan 8.250 nan 0.000 0.817 147 N N 1.149 119.896 118.700 0.078 0.000 2.327 147 N HA 0.196 4.846 4.740 -0.150 0.000 0.231 147 N C -1.081 174.355 175.510 -0.123 0.000 1.130 147 N CA 0.163 53.196 53.050 -0.028 0.000 0.845 147 N CB -0.065 38.387 38.487 -0.059 0.000 1.073 147 N HN 0.212 nan 8.380 nan 0.000 0.496 148 L N 0.277 121.453 121.223 -0.079 0.000 2.406 148 L HA 0.494 4.745 4.340 -0.150 0.000 0.272 148 L C -1.243 175.608 176.870 -0.032 0.000 0.980 148 L CA -0.722 54.030 54.840 -0.147 0.000 0.831 148 L CB 1.923 43.797 42.059 -0.309 0.000 1.253 148 L HN -0.279 nan 8.230 nan 0.000 0.406 149 V N 3.791 123.685 119.914 -0.033 0.000 2.448 149 V HA 0.748 4.778 4.120 -0.150 0.000 0.295 149 V C 0.077 176.256 176.094 0.141 0.000 1.025 149 V CA -0.168 62.150 62.300 0.030 0.000 0.859 149 V CB 1.986 33.774 31.823 -0.059 0.000 0.988 149 V HN 0.904 nan 8.190 nan 0.000 0.431 150 T N 1.730 116.379 114.554 0.157 0.000 2.930 150 T HA 0.978 5.238 4.350 -0.150 0.000 0.290 150 T C -0.462 174.319 174.700 0.136 0.000 1.052 150 T CA -0.496 61.697 62.100 0.156 0.000 1.017 150 T CB 2.362 71.314 68.868 0.139 0.000 1.137 150 T HN 1.348 nan 8.240 nan 0.000 0.511 151 A N 1.630 124.466 122.820 0.026 0.000 2.597 151 A HA 0.697 4.927 4.320 -0.150 0.000 0.292 151 A C -0.967 176.553 177.584 -0.107 0.000 1.057 151 A CA -1.141 50.876 52.037 -0.035 0.000 0.674 151 A CB 0.812 19.807 19.000 -0.009 0.000 1.278 151 A HN 1.199 nan 8.150 nan 0.000 0.416 152 N N -0.015 118.636 118.700 -0.081 0.000 2.434 152 N HA 0.462 5.112 4.740 -0.150 0.000 0.266 152 N C 1.102 176.573 175.510 -0.065 0.000 1.223 152 N CA 0.131 53.126 53.050 -0.090 0.000 0.972 152 N CB 0.795 39.210 38.487 -0.120 0.000 1.207 152 N HN 0.866 nan 8.380 nan 0.000 0.525 153 G N -1.570 107.226 108.800 -0.007 0.000 2.527 153 G HA2 -0.230 3.640 3.960 -0.150 0.000 0.219 153 G HA3 -0.230 3.640 3.960 -0.150 0.000 0.219 153 G C 0.939 176.013 174.900 0.289 0.000 1.117 153 G CA 1.235 46.421 45.100 0.142 0.000 0.759 153 G HN 0.842 nan 8.290 nan 0.000 0.556 154 T N -3.320 111.315 114.554 0.135 0.000 3.122 154 T HA 0.564 4.824 4.350 -0.150 0.000 0.250 154 T C 1.143 175.904 174.700 0.101 0.000 1.067 154 T CA 0.574 62.740 62.100 0.110 0.000 0.966 154 T CB 0.671 69.560 68.868 0.035 0.000 1.002 154 T HN 0.282 nan 8.240 nan 0.000 0.542 155 A N 2.746 125.626 122.820 0.100 0.000 3.041 155 A HA 0.528 4.758 4.320 -0.150 0.000 0.307 155 A C -0.899 176.784 177.584 0.164 0.000 1.116 155 A CA -1.262 50.835 52.037 0.100 0.000 1.001 155 A CB 0.404 19.445 19.000 0.068 0.000 1.112 155 A HN 0.309 nan 8.150 nan 0.000 0.556 156 P HA -0.213 nan 4.420 nan 0.000 0.215 156 P C 1.582 179.064 177.300 0.304 0.000 1.157 156 P CA 1.123 64.407 63.100 0.307 0.000 0.868 156 P CB 0.155 32.088 31.700 0.388 0.000 0.788 157 I N -0.235 120.444 120.570 0.181 0.000 2.202 157 I HA -0.216 3.865 4.170 -0.150 0.000 0.242 157 I C 2.472 178.624 176.117 0.059 0.000 1.091 157 I CA 1.595 62.921 61.300 0.043 0.000 1.368 157 I CB -0.666 37.272 38.000 -0.103 0.000 1.058 157 I HN -0.079 nan 8.210 nan 0.000 0.410 158 E N 0.660 120.912 120.200 0.087 0.000 2.077 158 E HA -0.245 4.015 4.350 -0.150 0.000 0.193 158 E C 1.924 178.601 176.600 0.129 0.000 0.989 158 E CA 1.284 57.735 56.400 0.085 0.000 0.800 158 E CB -0.378 29.370 29.700 0.081 0.000 0.746 158 E HN 0.356 nan 8.360 nan 0.000 0.452 159 F N 1.538 121.489 119.950 0.002 0.000 2.069 159 F HA -0.257 4.172 4.527 -0.162 0.000 0.298 159 F C 2.114 177.897 175.800 -0.028 0.000 1.113 159 F CA 1.873 59.866 58.000 -0.012 0.000 1.214 159 F CB -0.771 38.230 39.000 0.002 0.000 0.978 159 F HN -0.056 nan 8.300 nan 0.000 0.474 160 T N 0.644 115.202 114.554 0.007 0.000 2.746 160 T HA -0.226 4.034 4.350 -0.150 0.000 0.267 160 T C 2.014 176.619 174.700 -0.158 0.000 1.039 160 T CA 1.410 63.425 62.100 -0.143 0.000 1.142 160 T CB -0.628 68.237 68.868 -0.006 0.000 0.866 160 T HN 0.419 nan 8.240 nan 0.000 0.444 161 N N 1.294 119.950 118.700 -0.074 0.000 2.043 161 N HA -0.095 4.555 4.740 -0.150 0.000 0.193 161 N C 1.947 177.415 175.510 -0.069 0.000 1.037 161 N CA 1.285 54.303 53.050 -0.053 0.000 0.851 161 N CB -0.280 38.204 38.487 -0.005 0.000 1.027 161 N HN 0.356 nan 8.380 nan 0.000 0.422 162 L N 0.772 121.953 121.223 -0.069 0.000 2.131 162 L HA -0.129 4.121 4.340 -0.150 0.000 0.210 162 L C 2.442 179.234 176.870 -0.131 0.000 1.092 162 L CA 0.731 55.529 54.840 -0.071 0.000 0.759 162 L CB -0.330 41.704 42.059 -0.042 0.000 0.903 162 L HN 0.224 nan 8.230 nan 0.000 0.435 163 I N -0.319 120.105 120.570 -0.242 0.000 2.252 163 I HA -0.282 3.798 4.170 -0.150 0.000 0.245 163 I C 2.383 178.373 176.117 -0.212 0.000 1.102 163 I CA 1.212 62.333 61.300 -0.298 0.000 1.385 163 I CB -0.184 37.518 38.000 -0.497 0.000 1.064 163 I HN 0.205 nan 8.210 nan 0.000 0.414 164 L N 0.162 121.262 121.223 -0.205 0.000 2.131 164 L HA -0.134 4.116 4.340 -0.150 0.000 0.210 164 L C 1.457 178.335 176.870 0.012 0.000 1.092 164 L CA 0.832 55.594 54.840 -0.129 0.000 0.759 164 L CB -0.526 41.439 42.059 -0.158 0.000 0.903 164 L HN 0.279 nan 8.230 nan 0.000 0.435 168 D N 2.116 122.599 120.400 0.138 0.000 2.735 168 D HA -0.250 4.300 4.640 -0.150 0.000 0.235 168 D C 0.533 176.945 176.300 0.187 0.000 1.175 168 D CA 1.202 55.282 54.000 0.133 0.000 0.683 168 D CB -0.904 39.953 40.800 0.095 0.000 1.008 168 D HN 0.622 nan 8.370 nan 0.000 0.416 169 F N 0.841 120.826 119.950 0.060 0.000 2.146 169 F HA -0.076 4.364 4.527 -0.144 0.000 0.298 169 F C 1.231 177.071 175.800 0.067 0.000 1.096 169 F CA 1.592 59.633 58.000 0.067 0.000 1.275 169 F CB 0.463 39.441 39.000 -0.037 0.000 1.008 169 F HN 0.119 nan 8.300 nan 0.000 0.480 170 D N -1.922 118.529 120.400 0.085 0.000 2.792 170 D HA 0.104 4.654 4.640 -0.150 0.000 0.335 170 D C -1.028 175.305 176.300 0.054 0.000 1.353 170 D CA 0.256 54.254 54.000 -0.004 0.000 0.839 170 D CB 1.179 41.983 40.800 0.008 0.000 1.396 170 D HN -0.029 nan 8.370 nan 0.000 0.479 171 T N -0.844 113.731 114.554 0.035 0.000 2.926 171 T HA 0.304 4.564 4.350 -0.150 0.000 0.307 171 T C -1.828 172.907 174.700 0.059 0.000 1.059 171 T CA -0.685 61.439 62.100 0.041 0.000 1.122 171 T CB 1.241 70.127 68.868 0.029 0.000 0.972 171 T HN 0.086 nan 8.240 nan 0.000 0.545 172 P HA -0.068 nan 4.420 nan 0.000 0.216 172 P C 0.331 177.671 177.300 0.066 0.000 1.150 172 P CA 1.025 64.160 63.100 0.060 0.000 0.837 172 P CB -0.074 31.655 31.700 0.048 0.000 0.786 173 E N -0.815 119.420 120.200 0.058 0.000 2.545 173 E HA 0.089 4.349 4.350 -0.150 0.000 0.271 173 E C 0.764 177.401 176.600 0.062 0.000 1.508 173 E CA 0.056 56.494 56.400 0.064 0.000 1.774 173 E CB -1.061 28.671 29.700 0.053 0.000 1.460 173 E HN 0.204 nan 8.360 nan 0.000 0.449 174 N N -0.479 118.262 118.700 0.068 0.000 2.143 174 N HA 0.107 4.757 4.740 -0.150 0.000 0.294 174 N C 1.052 176.615 175.510 0.088 0.000 0.929 174 N CA 0.146 53.236 53.050 0.066 0.000 0.723 174 N CB 0.142 38.665 38.487 0.060 0.000 1.981 174 N HN 0.179 nan 8.380 nan 0.000 0.854 175 I N 1.932 122.564 120.570 0.103 0.000 2.353 175 I HA -0.114 3.966 4.170 -0.150 0.000 0.248 175 I C 2.339 178.514 176.117 0.097 0.000 1.119 175 I CA 1.016 62.381 61.300 0.109 0.000 1.417 175 I CB -0.118 37.945 38.000 0.104 0.000 1.078 175 I HN 0.279 nan 8.210 nan 0.000 0.421 176 E N 1.651 121.915 120.200 0.107 0.000 2.085 176 E HA -0.188 4.072 4.350 -0.150 0.000 0.194 176 E C 0.986 177.705 176.600 0.198 0.000 0.994 176 E CA 0.997 57.485 56.400 0.146 0.000 0.801 176 E CB 0.223 30.007 29.700 0.140 0.000 0.743 176 E HN 0.390 nan 8.360 nan 0.000 0.453 183 R N -0.053 120.221 120.500 -0.377 0.000 2.080 183 R HA 0.152 4.402 4.340 -0.150 0.000 0.222 183 R C 0.965 176.917 176.300 -0.581 0.000 1.107 183 R CA 1.272 57.043 56.100 -0.548 0.000 0.980 183 R CB 0.051 29.869 30.300 -0.804 0.000 0.879 183 R HN 0.227 nan 8.270 nan 0.000 0.439 184 Y N -0.710 119.485 120.300 -0.175 0.000 2.481 184 Y HA 0.337 4.897 4.550 0.017 0.000 0.258 184 Y C 0.894 176.813 175.900 0.033 0.000 1.103 184 Y CA 0.186 58.242 58.100 -0.073 0.000 1.287 184 Y CB 1.083 39.379 38.460 -0.274 0.000 1.108 184 Y HN 0.330 nan 8.280 nan 0.000 0.529 185 G N 0.256 109.142 108.800 0.143 0.000 2.699 185 G HA2 -0.303 3.567 3.960 -0.150 0.000 0.686 185 G HA3 -0.303 3.567 3.960 -0.150 0.000 0.686 185 G C 0.045 175.075 174.900 0.216 0.000 1.301 185 G CA -0.277 44.911 45.100 0.147 0.000 0.816 185 G HN 0.191 nan 8.290 nan 0.000 0.595 186 F N 0.761 120.688 119.950 -0.039 0.000 2.065 186 F HA -0.130 4.301 4.527 -0.159 0.000 0.298 186 F C 2.628 178.390 175.800 -0.063 0.000 1.112 186 F CA 2.958 60.875 58.000 -0.139 0.000 1.212 186 F CB -0.481 38.272 39.000 -0.412 0.000 0.975 186 F HN 0.527 nan 8.300 nan 0.000 0.476 187 Y N -0.493 119.872 120.300 0.110 0.000 2.181 187 Y HA -0.221 4.235 4.550 -0.156 0.000 0.288 187 Y C 2.741 178.701 175.900 0.099 0.000 1.146 187 Y CA 2.133 60.232 58.100 -0.002 0.000 1.164 187 Y CB -1.350 37.143 38.460 0.055 0.000 0.982 187 Y HN 0.277 nan 8.280 nan 0.000 0.515 188 H N -2.413 116.812 119.070 0.257 0.000 2.395 188 H HA -0.139 4.318 4.556 -0.166 0.000 0.299 188 H C 1.939 177.468 175.328 0.336 0.000 1.070 188 H CA 0.914 57.102 56.048 0.234 0.000 1.356 188 H CB -0.234 29.649 29.762 0.202 0.000 1.401 188 H HN 0.299 nan 8.280 nan 0.000 0.524 189 F N 0.857 121.032 119.950 0.375 0.000 2.075 189 F HA -0.265 4.166 4.527 -0.160 0.000 0.297 189 F C 2.405 178.326 175.800 0.202 0.000 1.113 189 F CA 1.178 59.445 58.000 0.444 0.000 1.218 189 F CB -0.711 38.457 39.000 0.280 0.000 0.984 189 F HN 0.124 nan 8.300 nan 0.000 0.472 190 C N 0.799 120.183 119.300 0.138 0.000 2.398 190 C HA -0.228 4.142 4.460 -0.150 0.000 0.279 190 C C 2.436 177.401 174.990 -0.042 0.000 1.250 190 C CA 1.484 60.458 59.018 -0.073 0.000 1.786 190 C CB -1.302 26.200 27.740 -0.396 0.000 2.018 190 C HN 0.555 nan 8.230 nan 0.000 0.494 191 D N 0.143 120.548 120.400 0.008 0.000 2.075 191 D HA -0.120 4.430 4.640 -0.150 0.000 0.196 191 D C 2.120 178.326 176.300 -0.156 0.000 0.985 191 D CA 1.142 55.126 54.000 -0.027 0.000 0.834 191 D CB -0.447 40.373 40.800 0.033 0.000 0.987 191 D HN 0.441 nan 8.370 nan 0.000 0.452 192 K N -1.207 119.033 120.400 -0.267 0.000 2.555 192 K HA -0.067 4.163 4.320 -0.150 0.000 0.193 192 K C 0.335 176.347 176.600 -0.980 0.000 1.032 192 K CA 0.676 56.582 56.287 -0.635 0.000 1.004 192 K CB 0.173 32.146 32.500 -0.878 0.000 0.804 192 K HN 0.268 nan 8.250 nan 0.000 0.496 193 Y N -3.090 116.944 120.300 -0.443 0.000 2.472 193 Y HA 0.157 4.613 4.550 -0.157 0.000 0.283 193 Y C 1.401 177.175 175.900 -0.211 0.000 1.038 193 Y CA -0.035 57.813 58.100 -0.420 0.000 1.126 193 Y CB 1.025 39.011 38.460 -0.791 0.000 1.374 193 Y HN 0.117 nan 8.280 nan 0.000 0.576 194 G N 2.128 110.915 108.800 -0.022 0.000 3.163 194 G HA2 -0.474 3.397 3.960 -0.150 0.000 0.227 194 G HA3 -0.474 3.397 3.960 -0.150 0.000 0.227 194 G C 0.496 175.446 174.900 0.084 0.000 1.300 194 G CA 0.605 45.715 45.100 0.017 0.000 0.867 194 G HN 0.810 nan 8.290 nan 0.000 0.533 195 N N 0.000 118.782 118.700 0.136 0.000 1.763 195 N HA 0.000 4.650 4.740 -0.150 0.000 0.220 195 N CA 0.000 53.165 53.050 0.192 0.000 0.885 195 N CB 0.000 38.711 38.487 0.374 0.000 1.341 195 N HN 0.000 nan 8.380 nan 0.000 0.667