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 3m5a_1_A DATA FIRST_RESID 115 DATA SEQUENCE RHGVCWIYYP DGGSLVGEVN EDGEMTGEKI AYVYPDERTA LYGKFIDGEM DATA SEQUENCE IEGKLATLMS TEEGRPHFEL MPGNSVYHFD KSTSSCISTN ALLPDPYESE DATA SEQUENCE RVYVAESLIS SAGEGLFSKV AVGPNTVMSF ANGVRITHQE VDSRDWALNG DATA SEQUENCE NTLSLDEETV IDVPEPYNHV SKYCASLGHK ANHSFTPNCI YDMFVHPRFG DATA SEQUENCE PIKCIRTLRA VEADEELTVA YGYDHSPXXX XGPEAPEWYQ VELKAFQATQ 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.326 176.300 0.044 0.000 0.893 115 R CA 0.000 56.120 56.100 0.033 0.000 0.921 115 R CB 0.000 30.309 30.300 0.015 0.000 0.687 116 H N 1.362 120.432 119.070 0.000 0.000 2.645 116 H HA 0.327 4.882 4.556 -0.002 0.000 0.300 116 H C 0.250 175.577 175.328 -0.002 0.000 1.065 116 H CA 0.825 56.872 56.048 -0.001 0.000 1.173 116 H CB -0.146 29.618 29.762 0.004 0.000 1.383 116 H HN 0.301 nan 8.280 nan 0.000 0.566 117 G N -0.274 108.605 108.800 0.133 0.000 2.568 117 G HA2 0.444 4.402 3.960 -0.003 0.000 0.293 117 G HA3 0.444 4.402 3.960 -0.003 0.000 0.293 117 G C -0.821 174.109 174.900 0.050 0.000 1.347 117 G CA -0.412 44.741 45.100 0.087 0.000 1.039 117 G HN 0.130 nan 8.290 nan 0.000 0.523 118 V N -0.916 119.021 119.914 0.039 0.000 2.680 118 V HA 0.487 4.605 4.120 -0.003 0.000 0.309 118 V C -0.377 175.717 176.094 0.001 0.000 1.052 118 V CA -0.818 61.468 62.300 -0.023 0.000 0.908 118 V CB 1.549 33.350 31.823 -0.036 0.000 1.001 118 V HN 0.908 nan 8.190 nan 0.000 0.431 119 C N 4.977 124.223 119.300 -0.089 0.000 2.382 119 C HA 0.802 5.260 4.460 -0.003 0.000 0.327 119 C C -1.334 173.565 174.990 -0.151 0.000 1.250 119 C CA -0.656 58.341 59.018 -0.035 0.000 1.707 119 C CB 0.294 27.997 27.740 -0.061 0.000 2.272 119 C HN 0.862 nan 8.230 nan 0.000 0.506 120 W N 5.545 126.791 121.300 -0.089 0.000 2.587 120 W HA 0.701 5.359 4.660 -0.002 0.000 0.324 120 W C -0.410 176.008 176.519 -0.168 0.000 1.040 120 W CA -0.716 56.533 57.345 -0.160 0.000 1.222 120 W CB 1.094 30.512 29.460 -0.069 0.000 1.381 120 W HN 0.469 nan 8.180 nan 0.000 0.483 121 I N 3.978 124.478 120.570 -0.116 0.000 2.382 121 I HA 0.242 4.410 4.170 -0.003 0.000 0.285 121 I C -0.967 174.939 176.117 -0.353 0.000 1.007 121 I CA -1.074 60.122 61.300 -0.173 0.000 1.142 121 I CB 0.830 38.675 38.000 -0.259 0.000 1.289 121 I HN 0.269 nan 8.210 nan 0.000 0.453 122 Y N 5.281 125.481 120.300 -0.168 0.000 2.323 122 Y HA 0.385 4.933 4.550 -0.003 0.000 0.331 122 Y C -0.040 175.721 175.900 -0.232 0.000 1.092 122 Y CA -0.127 57.873 58.100 -0.167 0.000 1.150 122 Y CB 0.946 39.375 38.460 -0.051 0.000 1.200 122 Y HN 0.357 nan 8.280 nan 0.000 0.472 123 Y N 3.880 124.234 120.300 0.091 0.000 2.300 123 Y HA 0.153 4.701 4.550 -0.004 0.000 0.328 123 Y C -1.182 174.753 175.900 0.059 0.000 1.270 123 Y CA -1.936 56.181 58.100 0.028 0.000 1.352 123 Y CB 0.153 38.568 38.460 -0.077 0.000 1.286 123 Y HN 0.520 nan 8.280 nan 0.000 0.536 124 P HA -0.176 nan 4.420 nan 0.000 0.219 124 P C 0.458 177.839 177.300 0.134 0.000 1.146 124 P CA 1.804 64.985 63.100 0.135 0.000 0.808 124 P CB -0.000 31.765 31.700 0.110 0.000 0.779 125 D N -2.218 118.253 120.400 0.118 0.000 2.348 125 D HA 0.049 4.687 4.640 -0.003 0.000 0.216 125 D C 1.497 177.917 176.300 0.200 0.000 0.970 125 D CA 1.031 55.111 54.000 0.134 0.000 0.889 125 D CB -0.806 39.984 40.800 -0.016 0.000 0.912 125 D HN 0.227 nan 8.370 nan 0.000 0.524 126 G N -0.972 107.955 108.800 0.212 0.000 2.213 126 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.226 126 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.226 126 G C 0.682 175.772 174.900 0.316 0.000 0.992 126 G CA -0.095 45.169 45.100 0.274 0.000 0.632 126 G HN 0.777 nan 8.290 nan 0.000 0.511 127 G N 0.095 109.023 108.800 0.214 0.000 2.606 127 G HA2 0.654 4.612 3.960 -0.003 0.000 0.252 127 G HA3 0.654 4.612 3.960 -0.003 0.000 0.252 127 G C 0.299 175.183 174.900 -0.025 0.000 1.206 127 G CA 1.175 46.314 45.100 0.064 0.000 0.861 127 G HN 1.756 nan 8.290 nan 0.000 0.561 128 S N -0.734 114.720 115.700 -0.409 0.000 2.607 128 S HA 0.665 5.133 4.470 -0.003 0.000 0.273 128 S C -0.968 173.366 174.600 -0.443 0.000 1.148 128 S CA -0.959 56.911 58.200 -0.550 0.000 0.833 128 S CB 1.590 64.181 63.200 -1.014 0.000 1.130 128 S HN 0.525 nan 8.310 nan 0.000 0.470 129 L N 1.485 122.463 121.223 -0.408 0.000 2.325 129 L HA 0.879 5.217 4.340 -0.003 0.000 0.278 129 L C -0.788 175.798 176.870 -0.472 0.000 1.023 129 L CA -0.993 53.625 54.840 -0.370 0.000 0.811 129 L CB 1.794 43.680 42.059 -0.289 0.000 1.249 129 L HN 0.646 nan 8.230 nan 0.000 0.431 130 V N 2.113 121.689 119.914 -0.564 0.000 2.808 130 V HA 1.001 5.119 4.120 -0.003 0.000 0.308 130 V C -0.402 175.364 176.094 -0.547 0.000 1.099 130 V CA 0.291 62.139 62.300 -0.754 0.000 0.920 130 V CB 1.810 32.786 31.823 -1.411 0.000 1.014 130 V HN 0.906 nan 8.190 nan 0.000 0.425 131 G N 4.259 112.782 108.800 -0.461 0.000 2.320 131 G HA2 0.310 4.268 3.960 -0.003 0.000 0.296 131 G HA3 0.310 4.268 3.960 -0.003 0.000 0.296 131 G C -1.466 173.317 174.900 -0.195 0.000 1.306 131 G CA -0.783 44.150 45.100 -0.279 0.000 0.836 131 G HN 0.733 nan 8.290 nan 0.000 0.517 132 E N 0.183 120.315 120.200 -0.114 0.000 2.259 132 E HA 0.391 4.739 4.350 -0.003 0.000 0.281 132 E C 0.846 177.397 176.600 -0.082 0.000 1.037 132 E CA -0.457 55.898 56.400 -0.076 0.000 0.854 132 E CB 1.895 31.571 29.700 -0.041 0.000 1.051 132 E HN 0.656 nan 8.360 nan 0.000 0.409 133 V N 1.083 120.952 119.914 -0.076 0.000 3.003 133 V HA 0.164 4.282 4.120 -0.003 0.000 0.305 133 V C 0.401 176.460 176.094 -0.058 0.000 1.078 133 V CA -1.041 61.217 62.300 -0.069 0.000 1.083 133 V CB 0.938 32.724 31.823 -0.061 0.000 1.039 133 V HN 0.696 nan 8.190 nan 0.000 0.481 134 N N 1.663 120.334 118.700 -0.049 0.000 2.366 134 N HA 0.303 5.041 4.740 -0.003 0.000 0.277 134 N C 1.080 176.566 175.510 -0.040 0.000 1.275 134 N CA 0.254 53.278 53.050 -0.044 0.000 0.964 134 N CB -0.062 38.404 38.487 -0.034 0.000 1.167 134 N HN 0.876 nan 8.380 nan 0.000 0.568 135 E N -1.936 118.242 120.200 -0.037 0.000 2.265 135 E HA -0.105 4.243 4.350 -0.003 0.000 0.196 135 E C 1.567 178.152 176.600 -0.025 0.000 0.996 135 E CA 1.956 58.337 56.400 -0.032 0.000 0.832 135 E CB -1.811 27.871 29.700 -0.029 0.000 0.756 135 E HN 0.854 nan 8.360 nan 0.000 0.491 136 D N -1.372 119.013 120.400 -0.024 0.000 2.339 136 D HA 0.377 5.015 4.640 -0.003 0.000 0.217 136 D C 1.644 177.931 176.300 -0.022 0.000 1.050 136 D CA 0.916 54.903 54.000 -0.021 0.000 0.856 136 D CB -0.408 40.381 40.800 -0.018 0.000 0.922 136 D HN 1.246 nan 8.370 nan 0.000 0.518 137 G N 0.314 109.098 108.800 -0.027 0.000 2.136 137 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.242 137 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.242 137 G C -0.002 174.876 174.900 -0.036 0.000 0.989 137 G CA 0.352 45.434 45.100 -0.030 0.000 0.682 137 G HN 0.648 nan 8.290 nan 0.000 0.522 138 E N -0.209 119.970 120.200 -0.035 0.000 2.242 138 E HA 0.521 4.869 4.350 -0.003 0.000 0.275 138 E C 0.708 177.279 176.600 -0.047 0.000 1.002 138 E CA -0.970 55.408 56.400 -0.036 0.000 0.841 138 E CB 0.632 30.317 29.700 -0.025 0.000 1.109 138 E HN 0.044 nan 8.360 nan 0.000 0.394 139 M N 2.585 122.152 119.600 -0.056 0.000 3.254 139 M HA 0.094 4.572 4.480 -0.003 0.000 0.257 139 M C -0.687 175.599 176.300 -0.025 0.000 1.490 139 M CA 0.621 55.874 55.300 -0.078 0.000 1.620 139 M CB -1.182 31.346 32.600 -0.120 0.000 1.157 139 M HN 0.374 nan 8.290 nan 0.000 0.541 140 T N 0.907 115.450 114.554 -0.020 0.000 2.879 140 T HA 0.821 5.169 4.350 -0.003 0.000 0.290 140 T C 0.187 174.890 174.700 0.005 0.000 0.993 140 T CA -0.598 61.511 62.100 0.014 0.000 0.975 140 T CB 2.144 71.013 68.868 0.001 0.000 0.981 140 T HN 0.809 nan 8.240 nan 0.000 0.439 141 G N 1.572 110.391 108.800 0.032 0.000 2.320 141 G HA2 0.304 4.262 3.960 -0.003 0.000 0.297 141 G HA3 0.304 4.262 3.960 -0.003 0.000 0.297 141 G C -0.457 174.461 174.900 0.031 0.000 1.344 141 G CA -0.616 44.493 45.100 0.014 0.000 0.851 141 G HN 0.389 nan 8.290 nan 0.000 0.567 142 E N -0.442 119.758 120.200 0.000 0.000 2.474 142 E HA 0.087 4.435 4.350 -0.003 0.000 0.194 142 E C 0.784 177.333 176.600 -0.085 0.000 1.041 142 E CA 0.580 56.963 56.400 -0.029 0.000 0.874 142 E CB 0.503 30.177 29.700 -0.044 0.000 0.914 142 E HN 0.469 nan 8.360 nan 0.000 0.498 143 K N 0.882 121.259 120.400 -0.037 0.000 3.084 143 K HA 0.254 4.572 4.320 -0.003 0.000 0.210 143 K C -0.257 176.417 176.600 0.123 0.000 1.137 143 K CA -0.209 56.080 56.287 0.002 0.000 1.010 143 K CB 1.088 33.664 32.500 0.128 0.000 0.806 143 K HN -0.114 nan 8.250 nan 0.000 0.460 144 I N 1.477 122.047 120.570 0.001 0.000 2.577 144 I HA 0.470 4.638 4.170 -0.003 0.000 0.300 144 I C 0.359 176.281 176.117 -0.325 0.000 0.990 144 I CA -0.746 60.411 61.300 -0.239 0.000 1.283 144 I CB 1.314 39.058 38.000 -0.426 0.000 1.411 144 I HN 0.136 nan 8.210 nan 0.000 0.515 145 A N 4.927 127.442 122.820 -0.507 0.000 2.475 145 A HA 0.567 4.885 4.320 -0.003 0.000 0.301 145 A C -1.584 175.724 177.584 -0.460 0.000 1.059 145 A CA -0.529 51.272 52.037 -0.394 0.000 0.710 145 A CB 1.403 20.158 19.000 -0.408 0.000 1.288 145 A HN 0.588 nan 8.150 nan 0.000 0.408 146 Y N 1.911 122.054 120.300 -0.261 0.000 2.320 146 Y HA 0.576 5.124 4.550 -0.004 0.000 0.334 146 Y C -0.842 174.986 175.900 -0.119 0.000 1.055 146 Y CA -0.434 57.562 58.100 -0.174 0.000 1.143 146 Y CB 1.382 39.807 38.460 -0.059 0.000 1.193 146 Y HN 0.448 nan 8.280 nan 0.000 0.477 147 V N 7.792 127.173 119.914 -0.887 0.000 2.409 147 V HA 0.239 4.357 4.120 -0.003 0.000 0.291 147 V C -0.579 175.075 176.094 -0.733 0.000 1.020 147 V CA -1.013 61.010 62.300 -0.461 0.000 0.848 147 V CB 0.522 32.297 31.823 -0.082 0.000 0.990 147 V HN 0.732 nan 8.190 nan 0.000 0.430 148 Y N 5.577 125.705 120.300 -0.286 0.000 2.335 148 Y HA 0.167 4.715 4.550 -0.003 0.000 0.348 148 Y C -1.104 174.801 175.900 0.008 0.000 1.280 148 Y CA -1.055 56.993 58.100 -0.086 0.000 1.504 148 Y CB 0.217 38.665 38.460 -0.020 0.000 1.366 148 Y HN 0.449 nan 8.280 nan 0.000 0.621 149 P HA -0.129 nan 4.420 nan 0.000 0.228 149 P C 0.376 177.859 177.300 0.304 0.000 1.151 149 P CA 1.511 64.782 63.100 0.285 0.000 0.770 149 P CB 0.006 31.910 31.700 0.340 0.000 0.786 150 D N -0.462 120.176 120.400 0.396 0.000 2.363 150 D HA -0.126 4.512 4.640 -0.003 0.000 0.226 150 D C 0.428 176.873 176.300 0.242 0.000 1.020 150 D CA 0.177 54.382 54.000 0.341 0.000 0.892 150 D CB -0.948 40.093 40.800 0.401 0.000 0.900 150 D HN 0.161 nan 8.370 nan 0.000 0.531 151 E N -0.938 119.407 120.200 0.242 0.000 2.883 151 E HA -0.264 4.084 4.350 -0.003 0.000 0.271 151 E C 0.716 177.436 176.600 0.199 0.000 1.049 151 E CA 0.453 56.977 56.400 0.206 0.000 0.817 151 E CB -0.617 29.174 29.700 0.153 0.000 1.407 151 E HN 0.338 nan 8.360 nan 0.000 0.434 152 R N -1.175 119.464 120.500 0.232 0.000 2.716 152 R HA 0.095 4.433 4.340 -0.003 0.000 0.186 152 R C 0.455 176.908 176.300 0.255 0.000 0.830 152 R CA 0.593 56.820 56.100 0.211 0.000 1.059 152 R CB 0.238 30.636 30.300 0.164 0.000 1.531 152 R HN -0.035 nan 8.270 nan 0.000 0.633 153 T N 2.034 116.768 114.554 0.301 0.000 2.832 153 T HA 0.613 4.961 4.350 -0.003 0.000 0.296 153 T C -0.199 174.764 174.700 0.438 0.000 0.968 153 T CA -0.076 62.218 62.100 0.323 0.000 1.107 153 T CB 1.485 70.514 68.868 0.268 0.000 0.916 153 T HN 0.261 nan 8.240 nan 0.000 0.517 154 A N 3.293 126.322 122.820 0.348 0.000 2.556 154 A HA 0.802 5.120 4.320 -0.003 0.000 0.294 154 A C -1.276 176.433 177.584 0.208 0.000 1.091 154 A CA -0.878 51.309 52.037 0.250 0.000 0.704 154 A CB 1.280 20.345 19.000 0.107 0.000 1.300 154 A HN 0.785 nan 8.150 nan 0.000 0.406 155 L N 1.925 123.267 121.223 0.198 0.000 2.316 155 L HA 0.455 4.793 4.340 -0.003 0.000 0.280 155 L C -1.334 175.683 176.870 0.246 0.000 1.006 155 L CA -0.552 54.426 54.840 0.229 0.000 0.836 155 L CB 1.278 43.475 42.059 0.230 0.000 1.221 155 L HN 0.744 nan 8.230 nan 0.000 0.418 156 Y N 3.007 123.294 120.300 -0.021 0.000 2.350 156 Y HA 0.820 5.369 4.550 -0.003 0.000 0.338 156 Y C 0.136 176.054 175.900 0.030 0.000 0.961 156 Y CA -0.484 57.516 58.100 -0.168 0.000 1.100 156 Y CB 1.749 39.891 38.460 -0.530 0.000 1.179 156 Y HN 0.665 nan 8.280 nan 0.000 0.454 157 G N 5.070 113.859 108.800 -0.018 0.000 2.553 157 G HA2 0.036 3.994 3.960 -0.003 0.000 0.106 157 G HA3 0.036 3.994 3.960 -0.003 0.000 0.106 157 G C -1.525 173.452 174.900 0.128 0.000 1.126 157 G CA -1.030 43.998 45.100 -0.121 0.000 1.075 157 G HN 0.568 nan 8.290 nan 0.000 0.472 158 K N 0.423 120.858 120.400 0.059 0.000 2.276 158 K HA 0.619 4.937 4.320 -0.003 0.000 0.285 158 K C -1.391 175.256 176.600 0.079 0.000 1.062 158 K CA -0.247 56.084 56.287 0.072 0.000 0.918 158 K CB 0.173 32.657 32.500 -0.027 0.000 1.055 158 K HN 0.195 nan 8.250 nan 0.000 0.477 159 F N 4.106 124.026 119.950 -0.050 0.000 2.563 159 F HA 0.493 5.018 4.527 -0.004 0.000 0.316 159 F C -0.127 175.644 175.800 -0.049 0.000 1.076 159 F CA -0.877 57.096 58.000 -0.045 0.000 0.921 159 F CB 1.550 40.521 39.000 -0.048 0.000 1.209 159 F HN 0.256 nan 8.300 nan 0.000 0.462 160 I N 1.921 122.551 120.570 0.100 0.000 2.411 160 I HA 0.230 4.398 4.170 -0.003 0.000 0.284 160 I C -0.624 175.509 176.117 0.026 0.000 1.012 160 I CA -0.588 60.737 61.300 0.041 0.000 1.119 160 I CB 1.449 39.448 38.000 -0.002 0.000 1.261 160 I HN 0.611 nan 8.210 nan 0.000 0.448 161 D N 5.436 125.850 120.400 0.023 0.000 2.689 161 D HA -0.202 4.436 4.640 -0.003 0.000 0.237 161 D C 1.144 177.450 176.300 0.009 0.000 1.148 161 D CA 1.678 55.678 54.000 0.000 0.000 0.656 161 D CB -0.671 40.117 40.800 -0.019 0.000 1.050 161 D HN 1.109 nan 8.370 nan 0.000 0.426 162 G N -0.178 108.662 108.800 0.067 0.000 2.179 162 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 162 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 162 G C 0.128 175.136 174.900 0.179 0.000 0.977 162 G CA 0.537 45.709 45.100 0.119 0.000 0.641 162 G HN 0.712 nan 8.290 nan 0.000 0.533 163 E N 0.236 120.458 120.200 0.037 0.000 2.200 163 E HA 0.544 4.892 4.350 -0.003 0.000 0.283 163 E C 0.655 177.115 176.600 -0.234 0.000 1.015 163 E CA -0.845 55.455 56.400 -0.167 0.000 0.819 163 E CB 0.344 29.863 29.700 -0.302 0.000 1.081 163 E HN 0.340 nan 8.360 nan 0.000 0.397 164 M N 6.583 125.915 119.600 -0.447 0.000 2.251 164 M HA 0.050 4.529 4.480 -0.003 0.000 0.346 164 M C 0.016 176.059 176.300 -0.428 0.000 1.499 164 M CA -0.288 54.427 55.300 -0.976 0.000 1.128 164 M CB 0.437 32.598 32.600 -0.732 0.000 1.809 164 M HN 0.674 nan 8.290 nan 0.000 0.464 165 I N 2.897 123.219 120.570 -0.415 0.000 2.556 165 I HA 0.128 4.296 4.170 -0.003 0.000 0.251 165 I C 1.003 177.045 176.117 -0.124 0.000 1.105 165 I CA 0.990 62.190 61.300 -0.167 0.000 1.436 165 I CB -1.094 36.832 38.000 -0.122 0.000 1.139 165 I HN 0.713 nan 8.210 nan 0.000 0.438 166 E N 1.291 121.387 120.200 -0.174 0.000 2.528 166 E HA 0.608 4.956 4.350 -0.003 0.000 0.277 166 E C -0.150 176.400 176.600 -0.083 0.000 0.980 166 E CA -0.204 56.144 56.400 -0.088 0.000 0.796 166 E CB 0.486 30.146 29.700 -0.066 0.000 1.427 166 E HN 0.338 nan 8.360 nan 0.000 0.394 167 G N 1.909 110.692 108.800 -0.029 0.000 2.335 167 G HA2 0.554 4.512 3.960 -0.003 0.000 0.316 167 G HA3 0.554 4.512 3.960 -0.003 0.000 0.316 167 G C -0.164 174.856 174.900 0.200 0.000 1.129 167 G CA -0.582 44.575 45.100 0.096 0.000 0.899 167 G HN 0.355 nan 8.290 nan 0.000 0.448 168 K N 1.582 122.079 120.400 0.161 0.000 2.130 168 K HA 0.307 4.625 4.320 -0.003 0.000 0.268 168 K C -0.456 176.292 176.600 0.247 0.000 0.983 168 K CA -0.875 55.522 56.287 0.183 0.000 0.893 168 K CB 2.383 34.939 32.500 0.092 0.000 1.066 168 K HN 0.345 nan 8.250 nan 0.000 0.450 169 L N 2.376 123.782 121.223 0.305 0.000 2.455 169 L HA 0.210 4.548 4.340 -0.003 0.000 0.272 169 L C -0.604 176.390 176.870 0.206 0.000 1.174 169 L CA 0.896 55.902 54.840 0.276 0.000 0.869 169 L CB 0.264 42.510 42.059 0.312 0.000 1.130 169 L HN 0.832 nan 8.230 nan 0.000 0.474 170 A N 3.026 125.958 122.820 0.187 0.000 2.594 170 A HA 0.807 5.125 4.320 -0.003 0.000 0.291 170 A C -0.751 176.963 177.584 0.217 0.000 1.105 170 A CA -0.577 51.571 52.037 0.184 0.000 0.694 170 A CB 1.376 20.448 19.000 0.119 0.000 1.291 170 A HN 0.590 nan 8.150 nan 0.000 0.410 171 T N 1.347 116.048 114.554 0.245 0.000 2.797 171 T HA 0.475 4.823 4.350 -0.003 0.000 0.279 171 T C -0.579 174.310 174.700 0.316 0.000 0.991 171 T CA -0.302 61.945 62.100 0.244 0.000 0.979 171 T CB 1.094 70.062 68.868 0.167 0.000 0.943 171 T HN 0.660 nan 8.240 nan 0.000 0.444 172 L N 4.772 126.172 121.223 0.295 0.000 2.407 172 L HA 0.276 4.614 4.340 -0.003 0.000 0.282 172 L C 0.926 177.821 176.870 0.041 0.000 1.110 172 L CA 0.163 55.064 54.840 0.100 0.000 0.863 172 L CB -0.027 42.101 42.059 0.115 0.000 1.207 172 L HN 0.646 nan 8.230 nan 0.000 0.454 173 M N 2.057 121.654 119.600 -0.004 0.000 2.466 173 M HA 0.196 4.675 4.480 -0.003 0.000 0.265 173 M C 0.597 176.902 176.300 0.008 0.000 1.122 173 M CA 0.566 55.881 55.300 0.025 0.000 1.157 173 M CB -0.820 31.803 32.600 0.038 0.000 1.352 173 M HN 0.772 nan 8.290 nan 0.000 0.464 174 S N -0.499 115.198 115.700 -0.005 0.000 2.611 174 S HA 0.557 5.025 4.470 -0.003 0.000 0.268 174 S C -0.494 174.140 174.600 0.056 0.000 1.156 174 S CA -0.752 57.459 58.200 0.017 0.000 0.817 174 S CB 1.955 65.155 63.200 0.000 0.000 1.122 174 S HN 0.247 nan 8.310 nan 0.000 0.466 175 T N -0.576 114.023 114.554 0.075 0.000 2.861 175 T HA 0.788 5.136 4.350 -0.003 0.000 0.287 175 T C -1.557 173.223 174.700 0.135 0.000 1.003 175 T CA -0.670 61.508 62.100 0.129 0.000 0.977 175 T CB 1.685 70.619 68.868 0.110 0.000 0.996 175 T HN 0.625 nan 8.240 nan 0.000 0.448 176 E N 1.693 122.018 120.200 0.209 0.000 2.218 176 E HA 0.346 4.694 4.350 -0.003 0.000 0.263 176 E C -0.349 176.324 176.600 0.122 0.000 0.879 176 E CA -0.677 55.805 56.400 0.137 0.000 0.762 176 E CB 1.747 31.524 29.700 0.129 0.000 1.166 176 E HN 0.886 nan 8.360 nan 0.000 0.415 177 E N 1.285 121.526 120.200 0.069 0.000 2.539 177 E HA -0.263 4.085 4.350 -0.003 0.000 0.253 177 E C 0.843 177.494 176.600 0.085 0.000 1.145 177 E CA 1.223 57.658 56.400 0.058 0.000 0.738 177 E CB -1.606 28.124 29.700 0.049 0.000 1.308 177 E HN 1.063 nan 8.360 nan 0.000 0.409 178 G N -0.674 108.190 108.800 0.106 0.000 2.199 178 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.254 178 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.254 178 G C 0.340 175.437 174.900 0.329 0.000 0.982 178 G CA 0.249 45.469 45.100 0.200 0.000 0.632 178 G HN 0.419 nan 8.290 nan 0.000 0.529 179 R N 1.745 122.332 120.500 0.145 0.000 2.254 179 R HA 0.508 4.846 4.340 -0.003 0.000 0.318 179 R C -2.316 173.876 176.300 -0.179 0.000 1.031 179 R CA -1.794 54.287 56.100 -0.032 0.000 0.905 179 R CB 1.389 31.620 30.300 -0.116 0.000 1.050 179 R HN 0.147 nan 8.270 nan 0.000 0.456 180 P HA 0.151 nan 4.420 nan 0.000 0.278 180 P C -1.398 175.340 177.300 -0.937 0.000 1.238 180 P CA -0.323 62.447 63.100 -0.549 0.000 0.794 180 P CB 1.054 32.247 31.700 -0.846 0.000 0.955 181 H N 1.186 119.919 119.070 -0.562 0.000 2.646 181 H HA 0.457 5.011 4.556 -0.003 0.000 0.328 181 H C -0.490 174.551 175.328 -0.479 0.000 0.998 181 H CA -0.188 55.616 56.048 -0.406 0.000 1.225 181 H CB 0.450 30.108 29.762 -0.174 0.000 1.457 181 H HN 0.259 nan 8.280 nan 0.000 0.505 182 F N 0.903 120.792 119.950 -0.102 0.000 2.470 182 F HA 0.307 4.832 4.527 -0.003 0.000 0.329 182 F C 0.518 176.325 175.800 0.012 0.000 1.072 182 F CA -0.761 57.163 58.000 -0.125 0.000 0.989 182 F CB 1.600 40.335 39.000 -0.442 0.000 1.193 182 F HN 0.450 nan 8.300 nan 0.000 0.481 183 E N 2.882 123.239 120.200 0.261 0.000 2.176 183 E HA 0.410 4.758 4.350 -0.003 0.000 0.267 183 E C -1.301 175.427 176.600 0.214 0.000 0.893 183 E CA -0.647 55.876 56.400 0.205 0.000 0.761 183 E CB 1.179 30.966 29.700 0.146 0.000 1.133 183 E HN 0.573 nan 8.360 nan 0.000 0.409 184 L N 4.254 125.601 121.223 0.207 0.000 2.426 184 L HA 0.165 4.503 4.340 -0.003 0.000 0.271 184 L C 0.697 177.655 176.870 0.145 0.000 1.169 184 L CA -0.240 54.712 54.840 0.186 0.000 0.836 184 L CB 0.490 42.649 42.059 0.166 0.000 1.112 184 L HN 0.567 nan 8.230 nan 0.000 0.465 185 M N 3.691 123.376 119.600 0.143 0.000 2.228 185 M HA 0.297 4.775 4.480 -0.003 0.000 0.326 185 M C -1.824 174.537 176.300 0.101 0.000 1.122 185 M CA -1.637 53.735 55.300 0.120 0.000 1.161 185 M CB 0.172 32.850 32.600 0.130 0.000 1.437 185 M HN 0.338 nan 8.290 nan 0.000 0.465 186 P HA 0.461 nan 4.420 nan 0.000 0.275 186 P C 0.085 177.423 177.300 0.064 0.000 1.266 186 P CA 0.043 63.183 63.100 0.066 0.000 0.793 186 P CB 0.409 32.142 31.700 0.055 0.000 1.074 187 G N 0.578 109.408 108.800 0.049 0.000 2.728 187 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.294 187 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.294 187 G C -0.526 174.395 174.900 0.035 0.000 1.342 187 G CA -0.589 44.534 45.100 0.039 0.000 0.866 187 G HN 0.636 nan 8.290 nan 0.000 0.534 188 N N 0.560 119.270 118.700 0.016 0.000 2.660 188 N HA 0.300 5.038 4.740 -0.003 0.000 0.316 188 N C -0.148 175.343 175.510 -0.031 0.000 1.774 188 N CA -0.092 52.959 53.050 0.001 0.000 0.946 188 N CB 1.075 39.557 38.487 -0.008 0.000 1.322 188 N HN 0.476 nan 8.380 nan 0.000 0.492 189 S N 1.132 116.828 115.700 -0.008 0.000 2.429 189 S HA 0.170 4.638 4.470 -0.003 0.000 0.292 189 S C 0.585 175.102 174.600 -0.138 0.000 1.183 189 S CA -0.445 57.708 58.200 -0.079 0.000 1.088 189 S CB 0.079 63.350 63.200 0.119 0.000 1.018 189 S HN 0.250 nan 8.310 nan 0.000 0.511 190 V N 2.672 122.372 119.914 -0.357 0.000 2.769 190 V HA 0.813 4.931 4.120 -0.003 0.000 0.312 190 V C -1.364 174.383 176.094 -0.578 0.000 1.061 190 V CA -0.917 61.226 62.300 -0.261 0.000 0.931 190 V CB 1.126 32.889 31.823 -0.100 0.000 1.010 190 V HN 0.640 nan 8.190 nan 0.000 0.433 191 Y N 1.992 122.306 120.300 0.023 0.000 2.581 191 Y HA 0.871 5.419 4.550 -0.004 0.000 0.345 191 Y C -0.006 175.877 175.900 -0.028 0.000 1.036 191 Y CA -0.619 57.457 58.100 -0.041 0.000 1.042 191 Y CB 2.178 40.593 38.460 -0.074 0.000 1.289 191 Y HN 1.116 nan 8.280 nan 0.000 0.471 192 H N -1.425 117.662 119.070 0.028 0.000 2.985 192 H HA 0.502 5.056 4.556 -0.003 0.000 0.360 192 H C -1.589 173.731 175.328 -0.013 0.000 1.221 192 H CA -1.394 54.630 56.048 -0.039 0.000 1.121 192 H CB 1.107 30.839 29.762 -0.051 0.000 1.854 192 H HN 0.507 nan 8.280 nan 0.000 0.551 193 F N 1.741 121.640 119.950 -0.085 0.000 2.608 193 F HA 0.218 4.743 4.527 -0.003 0.000 0.380 193 F C -0.075 175.706 175.800 -0.032 0.000 1.083 193 F CA 0.418 58.356 58.000 -0.104 0.000 1.266 193 F CB 0.458 39.411 39.000 -0.077 0.000 1.076 193 F HN 0.805 nan 8.300 nan 0.000 0.574 194 D N 4.884 124.844 120.400 -0.732 0.000 3.407 194 D HA 0.051 4.689 4.640 -0.003 0.000 0.291 194 D C -0.655 175.340 176.300 -0.509 0.000 1.309 194 D CA -0.403 53.304 54.000 -0.488 0.000 0.747 194 D CB -0.068 40.513 40.800 -0.364 0.000 1.343 194 D HN 0.546 nan 8.370 nan 0.000 0.631 195 K N 0.747 120.635 120.400 -0.855 0.000 2.448 195 K HA 0.182 4.500 4.320 -0.003 0.000 0.278 195 K C 0.500 176.967 176.600 -0.221 0.000 1.009 195 K CA -0.126 55.890 56.287 -0.451 0.000 0.995 195 K CB 0.520 32.778 32.500 -0.403 0.000 0.917 195 K HN 0.330 nan 8.250 nan 0.000 0.481 196 S N 2.201 117.823 115.700 -0.131 0.000 2.589 196 S HA 0.099 4.567 4.470 -0.003 0.000 0.265 196 S C 0.396 174.937 174.600 -0.098 0.000 1.342 196 S CA -0.236 57.894 58.200 -0.117 0.000 1.005 196 S CB 0.991 64.108 63.200 -0.138 0.000 0.909 196 S HN 0.741 nan 8.310 nan 0.000 0.555 197 T N -2.017 112.484 114.554 -0.088 0.000 2.768 197 T HA 0.496 4.844 4.350 -0.003 0.000 0.268 197 T C 1.339 175.997 174.700 -0.069 0.000 0.969 197 T CA -0.155 61.906 62.100 -0.065 0.000 1.008 197 T CB 0.475 69.314 68.868 -0.049 0.000 1.371 197 T HN 0.871 nan 8.240 nan 0.000 0.587 198 S N 0.083 115.750 115.700 -0.055 0.000 2.453 198 S HA -0.024 4.444 4.470 -0.003 0.000 0.231 198 S C 1.754 176.323 174.600 -0.052 0.000 1.005 198 S CA 0.951 59.117 58.200 -0.057 0.000 0.949 198 S CB -0.743 62.429 63.200 -0.047 0.000 0.774 198 S HN 0.984 nan 8.310 nan 0.000 0.510 199 S N -1.372 114.303 115.700 -0.042 0.000 2.604 199 S HA 0.329 4.797 4.470 -0.003 0.000 0.235 199 S C 0.217 174.809 174.600 -0.014 0.000 1.043 199 S CA -0.126 58.060 58.200 -0.022 0.000 0.997 199 S CB -0.151 63.042 63.200 -0.012 0.000 0.956 199 S HN 0.523 nan 8.310 nan 0.000 0.535 200 C N 1.467 120.740 119.300 -0.044 0.000 2.340 200 C HA 0.654 5.112 4.460 -0.003 0.000 0.323 200 C C 1.475 176.386 174.990 -0.131 0.000 1.260 200 C CA -0.994 57.989 59.018 -0.058 0.000 1.464 200 C CB -0.272 27.444 27.740 -0.040 0.000 2.156 200 C HN 0.696 nan 8.230 nan 0.000 0.476 201 I N 3.924 124.351 120.570 -0.238 0.000 2.406 201 I HA 0.118 4.286 4.170 -0.003 0.000 0.249 201 I C 0.813 176.810 176.117 -0.199 0.000 1.122 201 I CA 1.218 62.304 61.300 -0.357 0.000 1.431 201 I CB 0.210 37.749 38.000 -0.768 0.000 1.087 201 I HN 0.721 nan 8.210 nan 0.000 0.424 202 S N -1.847 113.781 115.700 -0.120 0.000 2.580 202 S HA 0.123 4.591 4.470 -0.003 0.000 0.281 202 S C 0.519 175.123 174.600 0.007 0.000 1.129 202 S CA -0.057 58.145 58.200 0.004 0.000 0.862 202 S CB 0.963 64.254 63.200 0.151 0.000 1.090 202 S HN 0.314 nan 8.310 nan 0.000 0.451 203 T N 0.834 115.402 114.554 0.023 0.000 3.055 203 T HA 0.178 4.526 4.350 -0.003 0.000 0.265 203 T C 0.312 175.049 174.700 0.061 0.000 1.111 203 T CA 0.867 62.998 62.100 0.052 0.000 1.118 203 T CB -0.594 68.338 68.868 0.106 0.000 0.909 203 T HN 0.506 nan 8.240 nan 0.000 0.501 204 N N 0.655 119.387 118.700 0.053 0.000 2.765 204 N HA 0.642 5.380 4.740 -0.003 0.000 0.277 204 N C 0.846 176.391 175.510 0.058 0.000 1.750 204 N CA 0.054 53.134 53.050 0.050 0.000 0.827 204 N CB 1.057 39.561 38.487 0.029 0.000 1.200 204 N HN 0.250 nan 8.380 nan 0.000 0.494 205 A N 0.100 122.965 122.820 0.076 0.000 2.024 205 A HA -0.069 4.249 4.320 -0.003 0.000 0.220 205 A C 1.320 178.890 177.584 -0.024 0.000 1.164 205 A CA 1.157 53.250 52.037 0.094 0.000 0.643 205 A CB -0.225 18.878 19.000 0.172 0.000 0.806 205 A HN 0.499 nan 8.150 nan 0.000 0.451 206 L N -1.024 120.208 121.223 0.016 0.000 2.667 206 L HA 0.278 4.616 4.340 -0.003 0.000 0.232 206 L C 0.087 176.961 176.870 0.007 0.000 1.138 206 L CA -0.374 54.468 54.840 0.003 0.000 0.921 206 L CB 0.240 42.322 42.059 0.039 0.000 1.180 206 L HN 0.308 nan 8.230 nan 0.000 0.487 207 L N 2.255 123.489 121.223 0.018 0.000 2.268 207 L HA 0.499 4.837 4.340 -0.003 0.000 0.289 207 L C -2.445 174.488 176.870 0.105 0.000 1.064 207 L CA -1.698 53.175 54.840 0.056 0.000 0.824 207 L CB 0.481 42.567 42.059 0.045 0.000 1.202 207 L HN -0.210 nan 8.230 nan 0.000 0.433 208 P HA 0.080 nan 4.420 nan 0.000 0.274 208 P C -1.037 176.401 177.300 0.231 0.000 1.231 208 P CA -0.338 62.843 63.100 0.135 0.000 0.790 208 P CB 0.497 32.261 31.700 0.106 0.000 0.951 209 D N 2.980 123.538 120.400 0.263 0.000 2.390 209 D HA 0.013 4.651 4.640 -0.003 0.000 0.249 209 D C -1.374 175.042 176.300 0.194 0.000 1.144 209 D CA -1.556 52.616 54.000 0.287 0.000 0.880 209 D CB 0.893 42.011 40.800 0.530 0.000 1.182 209 D HN 0.184 nan 8.370 nan 0.000 0.451 210 P HA -0.139 nan 4.420 nan 0.000 0.222 210 P C 1.334 178.618 177.300 -0.026 0.000 1.153 210 P CA 0.715 63.844 63.100 0.048 0.000 0.798 210 P CB 0.034 31.754 31.700 0.033 0.000 0.796 211 Y N 1.737 121.862 120.300 -0.292 0.000 2.184 211 Y HA -0.110 4.438 4.550 -0.003 0.000 0.290 211 Y C 2.662 178.487 175.900 -0.125 0.000 1.129 211 Y CA 1.803 59.682 58.100 -0.367 0.000 1.144 211 Y CB -0.476 37.431 38.460 -0.922 0.000 0.995 211 Y HN -0.114 nan 8.280 nan 0.000 0.513 212 E N -0.137 120.142 120.200 0.132 0.000 2.110 212 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 212 E C 2.148 178.720 176.600 -0.047 0.000 0.988 212 E CA 1.583 57.991 56.400 0.012 0.000 0.804 212 E CB -0.215 29.581 29.700 0.159 0.000 0.745 212 E HN 0.599 nan 8.360 nan 0.000 0.458 213 S N -0.488 115.215 115.700 0.005 0.000 2.453 213 S HA -0.094 4.374 4.470 -0.003 0.000 0.231 213 S C 1.946 176.533 174.600 -0.022 0.000 1.005 213 S CA 1.108 59.317 58.200 0.014 0.000 0.949 213 S CB -0.079 63.151 63.200 0.050 0.000 0.774 213 S HN 0.412 nan 8.310 nan 0.000 0.510 214 E N 1.383 121.530 120.200 -0.088 0.000 2.435 214 E HA 0.171 4.519 4.350 -0.003 0.000 0.195 214 E C 1.935 178.466 176.600 -0.115 0.000 1.029 214 E CA 0.504 56.845 56.400 -0.100 0.000 0.865 214 E CB -0.490 29.130 29.700 -0.134 0.000 0.833 214 E HN 0.797 nan 8.360 nan 0.000 0.510 215 R N -1.163 119.246 120.500 -0.152 0.000 2.287 215 R HA 0.253 4.591 4.340 -0.003 0.000 0.197 215 R C 0.491 176.754 176.300 -0.061 0.000 0.900 215 R CA 0.759 56.772 56.100 -0.145 0.000 1.052 215 R CB 1.427 31.562 30.300 -0.274 0.000 1.117 215 R HN 0.390 nan 8.270 nan 0.000 0.568 216 V N -1.908 117.988 119.914 -0.030 0.000 3.078 216 V HA 0.664 4.782 4.120 -0.003 0.000 0.311 216 V C -1.319 174.839 176.094 0.107 0.000 1.138 216 V CA -1.299 60.993 62.300 -0.013 0.000 1.007 216 V CB 1.704 33.470 31.823 -0.094 0.000 1.045 216 V HN 0.207 nan 8.190 nan 0.000 0.432 217 Y N 0.247 120.568 120.300 0.036 0.000 2.615 217 Y HA 0.920 5.468 4.550 -0.003 0.000 0.341 217 Y C -1.186 174.773 175.900 0.100 0.000 1.089 217 Y CA -1.537 56.588 58.100 0.041 0.000 1.049 217 Y CB 1.649 40.118 38.460 0.016 0.000 1.296 217 Y HN 0.537 nan 8.280 nan 0.000 0.470 218 V N 2.097 122.141 119.914 0.216 0.000 2.483 218 V HA 0.932 5.051 4.120 -0.003 0.000 0.295 218 V C -0.065 176.174 176.094 0.242 0.000 1.035 218 V CA 0.120 62.513 62.300 0.154 0.000 0.896 218 V CB 0.664 32.538 31.823 0.085 0.000 0.986 218 V HN 1.199 nan 8.190 nan 0.000 0.447 219 A N 3.175 126.134 122.820 0.232 0.000 2.557 219 A HA 0.655 4.973 4.320 -0.003 0.000 0.292 219 A C -0.593 177.091 177.584 0.166 0.000 1.139 219 A CA -0.678 51.435 52.037 0.127 0.000 0.665 219 A CB 0.986 19.954 19.000 -0.052 0.000 1.285 219 A HN 0.728 nan 8.150 nan 0.000 0.433 220 E N 0.802 121.050 120.200 0.079 0.000 2.465 220 E HA 0.262 4.610 4.350 -0.003 0.000 0.260 220 E C 0.341 177.070 176.600 0.216 0.000 0.980 220 E CA 0.211 56.672 56.400 0.102 0.000 0.927 220 E CB 0.440 30.167 29.700 0.045 0.000 0.934 220 E HN 0.617 nan 8.360 nan 0.000 0.459 221 S N 3.346 119.154 115.700 0.181 0.000 2.576 221 S HA 0.032 4.500 4.470 -0.003 0.000 0.272 221 S C 1.229 175.927 174.600 0.164 0.000 1.352 221 S CA -0.403 57.904 58.200 0.177 0.000 1.021 221 S CB 0.444 63.646 63.200 0.004 0.000 0.887 221 S HN 0.588 nan 8.310 nan 0.000 0.542 222 L N 3.022 124.344 121.223 0.165 0.000 2.509 222 L HA 0.263 4.601 4.340 -0.003 0.000 0.222 222 L C 0.359 177.244 176.870 0.025 0.000 1.123 222 L CA 0.212 55.112 54.840 0.101 0.000 0.856 222 L CB -0.277 41.852 42.059 0.117 0.000 0.985 222 L HN 0.560 nan 8.230 nan 0.000 0.456 223 I N 0.153 120.713 120.570 -0.016 0.000 2.496 223 I HA -0.028 4.140 4.170 -0.003 0.000 0.285 223 I C 1.014 177.109 176.117 -0.036 0.000 1.080 223 I CA 0.073 61.347 61.300 -0.044 0.000 1.404 223 I CB 1.273 39.215 38.000 -0.096 0.000 1.403 223 I HN -0.027 nan 8.210 nan 0.000 0.539 224 S N 4.388 120.075 115.700 -0.021 0.000 2.525 224 S HA 0.004 4.472 4.470 -0.003 0.000 0.285 224 S C 0.916 175.495 174.600 -0.034 0.000 1.283 224 S CA 0.219 58.410 58.200 -0.015 0.000 1.072 224 S CB 0.060 63.261 63.200 0.001 0.000 0.867 224 S HN 0.792 nan 8.310 nan 0.000 0.492 225 S N 2.160 117.839 115.700 -0.034 0.000 3.490 225 S HA -0.207 4.261 4.470 -0.003 0.000 0.301 225 S C 0.627 175.163 174.600 -0.107 0.000 1.233 225 S CA 0.765 58.936 58.200 -0.049 0.000 0.914 225 S CB -1.722 61.460 63.200 -0.030 0.000 1.047 225 S HN 1.238 nan 8.310 nan 0.000 0.602 226 A N -0.040 122.707 122.820 -0.121 0.000 2.430 226 A HA 0.636 4.954 4.320 -0.003 0.000 0.243 226 A C 1.619 179.121 177.584 -0.137 0.000 1.254 226 A CA 0.953 52.871 52.037 -0.199 0.000 0.914 226 A CB -0.435 18.431 19.000 -0.223 0.000 0.998 226 A HN 1.991 nan 8.150 nan 0.000 0.515 227 G N 0.180 108.935 108.800 -0.075 0.000 2.531 227 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.274 227 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.274 227 G C -0.090 174.805 174.900 -0.008 0.000 1.159 227 G CA 0.306 45.383 45.100 -0.037 0.000 0.969 227 G HN 0.572 nan 8.290 nan 0.000 0.554 228 E N 0.559 120.759 120.200 0.000 0.000 2.318 228 E HA 0.546 4.894 4.350 -0.003 0.000 0.265 228 E C 0.538 177.146 176.600 0.013 0.000 1.069 228 E CA 0.076 56.498 56.400 0.037 0.000 0.893 228 E CB 1.328 31.050 29.700 0.037 0.000 1.076 228 E HN 0.935 nan 8.360 nan 0.000 0.414 229 G N 0.424 109.261 108.800 0.061 0.000 2.766 229 G HA2 0.505 4.463 3.960 -0.003 0.000 0.288 229 G HA3 0.505 4.463 3.960 -0.003 0.000 0.288 229 G C -1.876 172.954 174.900 -0.117 0.000 1.408 229 G CA -0.658 44.388 45.100 -0.090 0.000 0.852 229 G HN 0.298 nan 8.290 nan 0.000 0.487 230 L N -0.170 120.847 121.223 -0.343 0.000 2.307 230 L HA 0.843 5.181 4.340 -0.003 0.000 0.284 230 L C -1.450 175.053 176.870 -0.611 0.000 1.023 230 L CA -0.774 53.878 54.840 -0.313 0.000 0.810 230 L CB 1.002 42.906 42.059 -0.259 0.000 1.231 230 L HN 0.350 nan 8.230 nan 0.000 0.423 231 F N 1.546 121.190 119.950 -0.510 0.000 2.563 231 F HA 0.534 5.059 4.527 -0.003 0.000 0.316 231 F C 0.309 175.798 175.800 -0.519 0.000 1.076 231 F CA -0.678 56.960 58.000 -0.602 0.000 0.921 231 F CB 2.092 40.473 39.000 -1.033 0.000 1.209 231 F HN 0.503 nan 8.300 nan 0.000 0.462 232 S N 1.196 116.837 115.700 -0.099 0.000 2.528 232 S HA 0.240 4.708 4.470 -0.003 0.000 0.277 232 S C 0.593 175.273 174.600 0.133 0.000 1.297 232 S CA -0.715 57.473 58.200 -0.020 0.000 1.052 232 S CB 1.216 64.409 63.200 -0.011 0.000 0.917 232 S HN 0.757 nan 8.310 nan 0.000 0.492 233 K N 0.789 121.286 120.400 0.162 0.000 2.305 233 K HA 0.120 4.438 4.320 -0.003 0.000 0.199 233 K C 0.468 177.131 176.600 0.104 0.000 1.047 233 K CA 0.726 57.149 56.287 0.227 0.000 0.976 233 K CB 0.000 32.592 32.500 0.153 0.000 0.765 233 K HN 0.758 nan 8.250 nan 0.000 0.474 234 V N -3.896 116.050 119.914 0.054 0.000 3.188 234 V HA 0.651 4.769 4.120 -0.003 0.000 0.305 234 V C -1.039 175.064 176.094 0.015 0.000 1.232 234 V CA -1.561 60.754 62.300 0.024 0.000 1.043 234 V CB 1.509 33.330 31.823 -0.002 0.000 1.068 234 V HN -0.069 nan 8.190 nan 0.000 0.439 235 A N 1.547 124.373 122.820 0.011 0.000 2.401 235 A HA 0.830 5.148 4.320 -0.003 0.000 0.259 235 A C 0.038 177.623 177.584 0.001 0.000 1.103 235 A CA 0.227 52.269 52.037 0.007 0.000 0.789 235 A CB 0.423 19.428 19.000 0.009 0.000 1.035 235 A HN 2.284 nan 8.150 nan 0.000 0.491 236 V N -0.048 119.865 119.914 -0.001 0.000 3.159 236 V HA 0.962 5.080 4.120 -0.003 0.000 0.308 236 V C 0.400 176.498 176.094 0.006 0.000 1.190 236 V CA -0.213 62.088 62.300 0.002 0.000 1.037 236 V CB 1.218 33.039 31.823 -0.004 0.000 1.060 236 V HN 1.317 nan 8.190 nan 0.000 0.437 237 G N 0.433 109.242 108.800 0.015 0.000 2.543 237 G HA2 0.696 4.654 3.960 -0.003 0.000 0.290 237 G HA3 0.696 4.654 3.960 -0.003 0.000 0.290 237 G C -2.684 172.226 174.900 0.017 0.000 1.310 237 G CA -1.584 43.525 45.100 0.015 0.000 1.025 237 G HN 0.761 nan 8.290 nan 0.000 0.502 238 P HA 0.060 nan 4.420 nan 0.000 0.270 238 P C -0.315 177.005 177.300 0.033 0.000 1.223 238 P CA -0.099 63.012 63.100 0.018 0.000 0.785 238 P CB 0.439 32.149 31.700 0.017 0.000 0.923 239 N N -2.617 116.105 118.700 0.037 0.000 2.782 239 N HA -0.111 4.627 4.740 -0.003 0.000 0.251 239 N C -0.672 174.887 175.510 0.082 0.000 1.101 239 N CA 1.051 54.136 53.050 0.058 0.000 0.764 239 N CB -2.327 36.196 38.487 0.060 0.000 1.122 239 N HN 0.417 nan 8.380 nan 0.000 0.561 240 T N 1.012 115.607 114.554 0.069 0.000 2.743 240 T HA 0.379 4.727 4.350 -0.003 0.000 0.293 240 T C 0.831 175.593 174.700 0.103 0.000 0.945 240 T CA -0.448 61.711 62.100 0.098 0.000 1.030 240 T CB 2.097 71.004 68.868 0.065 0.000 0.912 240 T HN -0.066 nan 8.240 nan 0.000 0.483 241 V N 5.865 125.885 119.914 0.177 0.000 2.529 241 V HA 0.052 4.170 4.120 -0.003 0.000 0.292 241 V C 0.887 177.049 176.094 0.114 0.000 1.028 241 V CA 0.228 62.612 62.300 0.140 0.000 1.074 241 V CB 0.591 32.532 31.823 0.198 0.000 0.958 241 V HN 0.880 nan 8.190 nan 0.000 0.481 242 M N 2.692 122.255 119.600 -0.062 0.000 2.740 242 M HA 0.247 4.725 4.480 -0.003 0.000 0.253 242 M C 0.693 176.839 176.300 -0.257 0.000 1.341 242 M CA 0.694 55.917 55.300 -0.129 0.000 1.176 242 M CB 0.505 33.028 32.600 -0.128 0.000 1.310 242 M HN 0.680 nan 8.290 nan 0.000 0.531 243 S N -0.921 114.543 115.700 -0.393 0.000 2.588 243 S HA 0.702 5.170 4.470 -0.003 0.000 0.269 243 S C -1.981 172.268 174.600 -0.584 0.000 1.157 243 S CA -0.641 57.284 58.200 -0.458 0.000 0.824 243 S CB 1.097 64.169 63.200 -0.213 0.000 1.126 243 S HN 0.092 nan 8.310 nan 0.000 0.464 244 F N 1.364 121.327 119.950 0.021 0.000 2.495 244 F HA 0.738 5.263 4.527 -0.002 0.000 0.327 244 F C 0.456 176.236 175.800 -0.033 0.000 1.103 244 F CA -0.832 57.153 58.000 -0.025 0.000 0.949 244 F CB 2.109 41.100 39.000 -0.015 0.000 1.142 244 F HN 0.691 nan 8.300 nan 0.000 0.457 245 A N 3.190 126.117 122.820 0.179 0.000 2.322 245 A HA 0.505 4.823 4.320 -0.003 0.000 0.327 245 A C -0.865 176.691 177.584 -0.048 0.000 1.394 245 A CA -0.458 51.636 52.037 0.096 0.000 0.921 245 A CB 0.084 19.166 19.000 0.136 0.000 1.153 245 A HN 0.733 nan 8.150 nan 0.000 0.523 246 N N 1.323 119.919 118.700 -0.174 0.000 2.362 246 N HA 0.821 5.559 4.740 -0.003 0.000 0.299 246 N C -0.069 175.255 175.510 -0.310 0.000 1.170 246 N CA 0.524 53.371 53.050 -0.340 0.000 0.825 246 N CB 1.955 39.971 38.487 -0.785 0.000 1.299 246 N HN 0.844 nan 8.380 nan 0.000 0.502 247 G N -0.707 107.902 108.800 -0.318 0.000 2.342 247 G HA2 0.337 4.295 3.960 -0.003 0.000 0.297 247 G HA3 0.337 4.295 3.960 -0.003 0.000 0.297 247 G C -1.168 173.568 174.900 -0.272 0.000 1.313 247 G CA -0.231 44.654 45.100 -0.357 0.000 0.830 247 G HN 0.808 nan 8.290 nan 0.000 0.506 248 V N -1.611 118.156 119.914 -0.245 0.000 2.924 248 V HA 0.681 4.799 4.120 -0.003 0.000 0.305 248 V C 0.173 176.180 176.094 -0.145 0.000 1.073 248 V CA -0.574 61.623 62.300 -0.172 0.000 1.098 248 V CB 0.868 32.613 31.823 -0.130 0.000 1.000 248 V HN 0.697 nan 8.190 nan 0.000 0.484 249 R N 4.507 124.936 120.500 -0.118 0.000 2.239 249 R HA 0.706 5.044 4.340 -0.003 0.000 0.332 249 R C -0.154 176.084 176.300 -0.103 0.000 0.988 249 R CA -0.292 55.742 56.100 -0.109 0.000 0.859 249 R CB 1.047 31.297 30.300 -0.084 0.000 1.148 249 R HN 0.934 nan 8.270 nan 0.000 0.482 250 I N -1.877 118.617 120.570 -0.126 0.000 3.294 250 I HA 0.631 4.799 4.170 -0.003 0.000 0.311 250 I C 0.124 176.150 176.117 -0.152 0.000 1.111 250 I CA -1.079 60.150 61.300 -0.119 0.000 0.976 250 I CB 2.237 40.169 38.000 -0.113 0.000 1.260 250 I HN 0.340 nan 8.210 nan 0.000 0.474 251 T N -2.277 112.203 114.554 -0.124 0.000 2.918 251 T HA 0.349 4.697 4.350 -0.003 0.000 0.283 251 T C 0.924 175.531 174.700 -0.155 0.000 1.001 251 T CA -0.363 61.667 62.100 -0.118 0.000 1.041 251 T CB 0.890 69.733 68.868 -0.042 0.000 1.028 251 T HN 0.612 nan 8.240 nan 0.000 0.511 252 H N 1.090 120.126 119.070 -0.057 0.000 2.387 252 H HA -0.108 4.446 4.556 -0.003 0.000 0.299 252 H C 2.851 178.135 175.328 -0.074 0.000 1.099 252 H CA 2.180 58.188 56.048 -0.066 0.000 1.315 252 H CB -0.600 29.131 29.762 -0.052 0.000 1.380 252 H HN 0.882 nan 8.280 nan 0.000 0.513 253 Q N 1.659 121.490 119.800 0.051 0.000 2.061 253 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 253 Q C 2.138 178.115 176.000 -0.038 0.000 0.984 253 Q CA 1.976 57.779 55.803 0.000 0.000 0.846 253 Q CB -0.687 28.049 28.738 -0.003 0.000 0.902 253 Q HN 0.757 nan 8.270 nan 0.000 0.421 254 E N -0.505 119.663 120.200 -0.052 0.000 2.077 254 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 254 E C 2.022 178.564 176.600 -0.098 0.000 0.989 254 E CA 1.453 57.810 56.400 -0.071 0.000 0.800 254 E CB -0.086 29.570 29.700 -0.074 0.000 0.746 254 E HN 0.433 nan 8.360 nan 0.000 0.452 255 V N 1.623 121.468 119.914 -0.116 0.000 2.323 255 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 255 V C 1.715 177.689 176.094 -0.201 0.000 1.041 255 V CA 2.070 64.273 62.300 -0.161 0.000 1.025 255 V CB -0.429 31.292 31.823 -0.169 0.000 0.656 255 V HN 0.290 nan 8.190 nan 0.000 0.451 256 D N -0.108 120.203 120.400 -0.147 0.000 2.224 256 D HA -0.068 4.570 4.640 -0.003 0.000 0.205 256 D C 2.240 178.446 176.300 -0.156 0.000 0.965 256 D CA 1.108 55.008 54.000 -0.167 0.000 0.852 256 D CB -0.107 40.641 40.800 -0.087 0.000 0.947 256 D HN 0.344 nan 8.370 nan 0.000 0.494 257 S N 0.085 115.715 115.700 -0.117 0.000 2.607 257 S HA -0.006 4.462 4.470 -0.003 0.000 0.224 257 S C 0.964 175.500 174.600 -0.106 0.000 0.969 257 S CA 0.030 58.173 58.200 -0.094 0.000 0.927 257 S CB 0.194 63.354 63.200 -0.067 0.000 0.772 257 S HN 0.362 nan 8.310 nan 0.000 0.533 258 R N 0.134 120.545 120.500 -0.149 0.000 2.919 258 R HA 0.673 5.011 4.340 -0.003 0.000 0.260 258 R C -0.668 175.523 176.300 -0.182 0.000 1.067 258 R CA -0.504 55.516 56.100 -0.134 0.000 1.003 258 R CB 0.151 30.383 30.300 -0.114 0.000 1.192 258 R HN 0.000 nan 8.270 nan 0.000 0.488 259 D N 0.223 120.554 120.400 -0.114 0.000 2.399 259 D HA 0.002 4.640 4.640 -0.003 0.000 0.241 259 D C 0.392 176.637 176.300 -0.093 0.000 1.133 259 D CA -0.212 53.743 54.000 -0.075 0.000 0.890 259 D CB 0.126 40.930 40.800 0.007 0.000 1.201 259 D HN 0.663 nan 8.370 nan 0.000 0.432 260 W N 1.181 122.459 121.300 -0.037 0.000 2.331 260 W HA -0.058 4.600 4.660 -0.003 0.000 0.291 260 W C 2.810 179.330 176.519 0.003 0.000 1.214 260 W CA 1.724 59.044 57.345 -0.041 0.000 1.228 260 W CB 0.000 29.419 29.460 -0.068 0.000 1.135 260 W HN 0.729 nan 8.180 nan 0.000 0.537 261 A N -0.408 122.553 122.820 0.234 0.000 2.076 261 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 261 A C 1.799 179.453 177.584 0.117 0.000 1.160 261 A CA 1.356 53.494 52.037 0.167 0.000 0.653 261 A CB -0.753 18.314 19.000 0.112 0.000 0.801 261 A HN 0.371 nan 8.150 nan 0.000 0.455 262 L N -1.044 120.217 121.223 0.063 0.000 2.607 262 L HA 0.122 4.460 4.340 -0.003 0.000 0.228 262 L C 0.574 177.450 176.870 0.010 0.000 1.123 262 L CA 0.048 54.899 54.840 0.019 0.000 0.890 262 L CB -0.061 41.982 42.059 -0.026 0.000 1.103 262 L HN 0.237 nan 8.230 nan 0.000 0.468 263 N N 0.115 118.843 118.700 0.045 0.000 2.338 263 N HA 0.125 4.863 4.740 -0.003 0.000 0.251 263 N C 1.452 177.102 175.510 0.234 0.000 1.199 263 N CA 0.197 53.255 53.050 0.012 0.000 0.879 263 N CB 1.094 39.394 38.487 -0.312 0.000 1.159 263 N HN 0.127 nan 8.380 nan 0.000 0.514 264 G N 0.258 109.207 108.800 0.248 0.000 2.421 264 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 264 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 264 G C 1.218 176.265 174.900 0.245 0.000 1.143 264 G CA 0.350 45.641 45.100 0.319 0.000 0.784 264 G HN 0.313 nan 8.290 nan 0.000 0.541 265 N N -0.297 118.485 118.700 0.137 0.000 2.204 265 N HA 0.118 4.856 4.740 -0.003 0.000 0.219 265 N C -0.048 175.471 175.510 0.015 0.000 1.151 265 N CA -0.154 52.943 53.050 0.078 0.000 0.867 265 N CB 0.692 39.208 38.487 0.047 0.000 1.043 265 N HN 0.240 nan 8.380 nan 0.000 0.516 266 T N -0.250 114.317 114.554 0.023 0.000 2.897 266 T HA 0.427 4.775 4.350 -0.003 0.000 0.294 266 T C -0.400 174.265 174.700 -0.058 0.000 1.004 266 T CA -0.513 61.564 62.100 -0.038 0.000 1.106 266 T CB 1.820 70.655 68.868 -0.054 0.000 0.949 266 T HN -0.057 nan 8.240 nan 0.000 0.520 267 L N 2.250 123.400 121.223 -0.122 0.000 2.439 267 L HA 0.591 4.929 4.340 -0.003 0.000 0.270 267 L C -0.032 176.735 176.870 -0.171 0.000 0.972 267 L CA -0.439 54.288 54.840 -0.189 0.000 0.836 267 L CB 2.205 44.099 42.059 -0.276 0.000 1.255 267 L HN 0.864 nan 8.230 nan 0.000 0.404 268 S N 3.245 118.874 115.700 -0.119 0.000 2.549 268 S HA 0.223 4.691 4.470 -0.003 0.000 0.283 268 S C 0.678 175.229 174.600 -0.081 0.000 1.320 268 S CA -0.151 58.023 58.200 -0.044 0.000 1.058 268 S CB 0.499 63.771 63.200 0.119 0.000 0.882 268 S HN 0.736 nan 8.310 nan 0.000 0.498 269 L N 4.379 125.570 121.223 -0.053 0.000 2.362 269 L HA 0.431 4.769 4.340 -0.003 0.000 0.204 269 L C 0.162 177.044 176.870 0.019 0.000 1.060 269 L CA 1.592 56.410 54.840 -0.037 0.000 0.827 269 L CB -0.271 41.761 42.059 -0.044 0.000 1.027 269 L HN 0.908 nan 8.230 nan 0.000 0.474 270 D N -3.834 116.606 120.400 0.067 0.000 3.145 270 D HA 0.098 4.736 4.640 -0.003 0.000 0.345 270 D C 0.416 176.819 176.300 0.172 0.000 1.391 270 D CA -0.408 53.644 54.000 0.086 0.000 0.930 270 D CB -0.179 40.654 40.800 0.056 0.000 1.451 270 D HN -0.243 nan 8.370 nan 0.000 0.555 271 E N -0.970 119.288 120.200 0.096 0.000 2.427 271 E HA 0.034 4.382 4.350 -0.003 0.000 0.196 271 E C 1.407 178.098 176.600 0.152 0.000 1.028 271 E CA 1.453 57.883 56.400 0.051 0.000 0.864 271 E CB -0.058 29.633 29.700 -0.016 0.000 0.813 271 E HN 0.680 nan 8.360 nan 0.000 0.514 272 E N 0.362 120.659 120.200 0.162 0.000 2.389 272 E HA 0.073 4.421 4.350 -0.003 0.000 0.199 272 E C 0.713 177.361 176.600 0.081 0.000 0.978 272 E CA 0.412 56.893 56.400 0.134 0.000 0.912 272 E CB 0.322 30.058 29.700 0.058 0.000 0.907 272 E HN 0.024 nan 8.360 nan 0.000 0.494 273 T N -0.048 114.515 114.554 0.014 0.000 2.886 273 T HA 0.593 4.941 4.350 -0.003 0.000 0.292 273 T C -0.919 173.606 174.700 -0.291 0.000 1.012 273 T CA -0.406 61.613 62.100 -0.135 0.000 0.982 273 T CB 1.902 70.730 68.868 -0.067 0.000 1.018 273 T HN 0.115 nan 8.240 nan 0.000 0.451 274 V N 3.867 123.561 119.914 -0.367 0.000 2.555 274 V HA 0.478 4.596 4.120 -0.003 0.000 0.302 274 V C -0.447 175.521 176.094 -0.209 0.000 1.038 274 V CA -0.993 61.107 62.300 -0.333 0.000 0.887 274 V CB 1.776 33.356 31.823 -0.405 0.000 0.991 274 V HN 0.726 nan 8.190 nan 0.000 0.434 275 I N 3.822 124.287 120.570 -0.176 0.000 2.342 275 I HA 0.450 4.618 4.170 -0.003 0.000 0.291 275 I C -0.206 175.817 176.117 -0.157 0.000 1.010 275 I CA 0.062 61.266 61.300 -0.161 0.000 1.308 275 I CB 1.258 39.168 38.000 -0.150 0.000 1.400 275 I HN 0.677 nan 8.210 nan 0.000 0.488 276 D N 5.182 125.486 120.400 -0.161 0.000 2.575 276 D HA 0.474 5.112 4.640 -0.003 0.000 0.236 276 D C -1.125 175.064 176.300 -0.184 0.000 1.075 276 D CA -0.310 53.605 54.000 -0.142 0.000 0.860 276 D CB 2.447 43.177 40.800 -0.116 0.000 1.475 276 D HN 0.101 nan 8.370 nan 0.000 0.474 277 V N 4.964 124.774 119.914 -0.174 0.000 2.250 277 V HA 0.367 4.485 4.120 -0.003 0.000 0.268 277 V C -2.123 173.914 176.094 -0.095 0.000 1.043 277 V CA -1.278 60.877 62.300 -0.241 0.000 0.814 277 V CB 0.975 32.536 31.823 -0.436 0.000 1.072 277 V HN 0.448 nan 8.190 nan 0.000 0.451 278 P HA 0.315 nan 4.420 nan 0.000 0.278 278 P C 0.053 177.346 177.300 -0.011 0.000 1.238 278 P CA 0.131 63.223 63.100 -0.014 0.000 0.794 278 P CB 0.754 32.448 31.700 -0.010 0.000 0.955 279 E N 3.882 124.071 120.200 -0.019 0.000 2.452 279 E HA 0.062 4.410 4.350 -0.003 0.000 0.261 279 E C -1.736 174.799 176.600 -0.107 0.000 0.987 279 E CA -0.861 55.529 56.400 -0.016 0.000 0.926 279 E CB -1.116 28.592 29.700 0.014 0.000 0.934 279 E HN 0.467 nan 8.360 nan 0.000 0.452 280 P HA 0.177 nan 4.420 nan 0.000 0.278 280 P C -0.238 177.115 177.300 0.088 0.000 1.502 280 P CA -0.039 63.084 63.100 0.038 0.000 1.114 280 P CB -0.093 31.602 31.700 -0.009 0.000 1.541 281 Y N 1.509 121.846 120.300 0.060 0.000 2.578 281 Y HA -0.062 4.486 4.550 -0.003 0.000 0.297 281 Y C 2.176 178.107 175.900 0.052 0.000 1.176 281 Y CA 0.109 58.234 58.100 0.042 0.000 1.315 281 Y CB -0.399 37.967 38.460 -0.156 0.000 1.031 281 Y HN 0.116 nan 8.280 nan 0.000 0.524 282 N N -0.594 118.190 118.700 0.141 0.000 2.550 282 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 282 N C -0.290 175.237 175.510 0.028 0.000 1.110 282 N CA 0.673 53.775 53.050 0.087 0.000 0.912 282 N CB -0.485 37.989 38.487 -0.022 0.000 0.968 282 N HN 0.317 nan 8.380 nan 0.000 0.448 283 H N 0.490 119.675 119.070 0.192 0.000 2.562 283 H HA 0.193 4.747 4.556 -0.003 0.000 0.314 283 H C 0.954 176.407 175.328 0.208 0.000 1.079 283 H CA -0.541 55.606 56.048 0.165 0.000 1.349 283 H CB 2.589 32.417 29.762 0.109 0.000 1.432 283 H HN -0.169 nan 8.280 nan 0.000 0.479 284 V N 3.034 123.111 119.914 0.273 0.000 2.720 284 V HA -0.239 3.880 4.120 -0.003 0.000 0.256 284 V C 2.260 178.462 176.094 0.180 0.000 1.082 284 V CA 2.168 64.596 62.300 0.213 0.000 1.101 284 V CB -0.459 31.451 31.823 0.144 0.000 0.693 284 V HN 0.766 nan 8.190 nan 0.000 0.479 285 S N -0.781 115.028 115.700 0.183 0.000 2.481 285 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 285 S C 1.749 176.440 174.600 0.151 0.000 0.996 285 S CA 0.570 58.849 58.200 0.131 0.000 0.942 285 S CB -0.098 63.157 63.200 0.090 0.000 0.768 285 S HN 0.475 nan 8.310 nan 0.000 0.520 286 K N -0.322 120.216 120.400 0.230 0.000 2.335 286 K HA 0.315 4.633 4.320 -0.003 0.000 0.195 286 K C -0.623 176.231 176.600 0.425 0.000 1.058 286 K CA 0.292 56.753 56.287 0.291 0.000 0.988 286 K CB 0.182 32.852 32.500 0.284 0.000 0.880 286 K HN 0.585 nan 8.250 nan 0.000 0.513 287 Y N 0.286 120.725 120.300 0.233 0.000 2.358 287 Y HA 0.191 4.739 4.550 -0.004 0.000 0.324 287 Y C -0.391 175.598 175.900 0.148 0.000 1.123 287 Y CA -1.469 56.715 58.100 0.140 0.000 1.067 287 Y CB 1.052 39.549 38.460 0.062 0.000 1.230 287 Y HN 0.124 nan 8.280 nan 0.000 0.429 288 C N 2.812 121.819 119.300 -0.487 0.000 3.489 288 C HA 0.702 5.160 4.460 -0.003 0.000 0.264 288 C C 1.660 176.409 174.990 -0.402 0.000 2.026 288 C CA 0.313 59.131 59.018 -0.333 0.000 1.705 288 C CB -0.564 27.137 27.740 -0.066 0.000 3.389 288 C HN 0.948 nan 8.230 nan 0.000 0.459 289 A N 2.032 124.384 122.820 -0.779 0.000 1.972 289 A HA 0.288 4.606 4.320 -0.003 0.000 0.219 289 A C 1.261 178.846 177.584 0.003 0.000 1.169 289 A CA 1.896 53.788 52.037 -0.242 0.000 0.635 289 A CB -0.463 18.489 19.000 -0.079 0.000 0.810 289 A HN 1.287 nan 8.150 nan 0.000 0.446 290 S N -2.844 112.739 115.700 -0.195 0.000 2.595 290 S HA 0.714 5.182 4.470 -0.003 0.000 0.281 290 S C -0.286 174.413 174.600 0.166 0.000 1.117 290 S CA -0.645 57.587 58.200 0.054 0.000 0.873 290 S CB 1.435 64.559 63.200 -0.126 0.000 1.108 290 S HN 0.180 nan 8.310 nan 0.000 0.477 291 L N 0.779 122.070 121.223 0.114 0.000 3.217 291 L HA 0.371 4.709 4.340 -0.003 0.000 0.288 291 L C 2.080 178.860 176.870 -0.150 0.000 1.202 291 L CA 0.022 54.835 54.840 -0.045 0.000 1.027 291 L CB 0.041 42.066 42.059 -0.057 0.000 1.427 291 L HN 0.955 nan 8.230 nan 0.000 0.600 292 G N 0.499 109.314 108.800 0.025 0.000 2.448 292 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 292 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 292 G C 1.361 176.289 174.900 0.047 0.000 1.127 292 G CA 0.887 46.003 45.100 0.027 0.000 0.766 292 G HN 0.602 nan 8.290 nan 0.000 0.552 293 H N 0.074 119.177 119.070 0.055 0.000 2.545 293 H HA 0.142 4.696 4.556 -0.003 0.000 0.282 293 H C 1.401 176.758 175.328 0.049 0.000 1.020 293 H CA 0.950 57.027 56.048 0.047 0.000 1.243 293 H CB 0.005 29.786 29.762 0.032 0.000 1.377 293 H HN 0.185 nan 8.280 nan 0.000 0.581 294 K N 1.032 121.223 120.400 -0.348 0.000 2.426 294 K HA 0.256 4.574 4.320 -0.003 0.000 0.193 294 K C 0.691 177.225 176.600 -0.111 0.000 1.028 294 K CA 0.367 56.519 56.287 -0.225 0.000 1.047 294 K CB 0.331 32.661 32.500 -0.282 0.000 0.821 294 K HN 0.319 nan 8.250 nan 0.000 0.513 295 A N 2.310 125.087 122.820 -0.072 0.000 2.450 295 A HA 0.163 4.481 4.320 -0.003 0.000 0.255 295 A C 0.221 177.850 177.584 0.076 0.000 1.096 295 A CA -0.333 51.665 52.037 -0.066 0.000 0.778 295 A CB 0.125 19.073 19.000 -0.087 0.000 1.031 295 A HN 0.136 nan 8.150 nan 0.000 0.494 296 N N 0.394 119.072 118.700 -0.036 0.000 2.408 296 N HA 0.211 4.949 4.740 -0.003 0.000 0.260 296 N C -0.230 175.194 175.510 -0.143 0.000 1.242 296 N CA -0.094 52.928 53.050 -0.046 0.000 0.959 296 N CB 0.516 38.895 38.487 -0.181 0.000 1.201 296 N HN 0.862 nan 8.380 nan 0.000 0.511 297 H N -1.017 117.702 119.070 -0.584 0.000 2.525 297 H HA 0.434 4.988 4.556 -0.003 0.000 0.339 297 H C -0.757 174.288 175.328 -0.472 0.000 1.109 297 H CA -0.026 55.549 56.048 -0.789 0.000 1.352 297 H CB 0.703 29.759 29.762 -1.176 0.000 1.461 297 H HN 0.299 nan 8.280 nan 0.000 0.533 298 S N 3.722 118.599 115.700 -1.371 0.000 2.536 298 S HA 0.220 4.688 4.470 -0.003 0.000 0.271 298 S C -0.161 173.690 174.600 -1.248 0.000 1.134 298 S CA -0.760 56.774 58.200 -1.110 0.000 0.897 298 S CB 0.399 63.298 63.200 -0.503 0.000 1.094 298 S HN 0.633 nan 8.310 nan 0.000 0.473 299 F N 2.036 121.526 119.950 -0.766 0.000 2.661 299 F HA 0.107 4.632 4.527 -0.003 0.000 0.298 299 F C 1.859 177.297 175.800 -0.603 0.000 1.137 299 F CA 0.637 58.184 58.000 -0.756 0.000 1.454 299 F CB 0.370 38.516 39.000 -1.423 0.000 1.103 299 F HN 0.651 nan 8.300 nan 0.000 0.577 300 T N -0.993 113.401 114.554 -0.267 0.000 3.514 300 T HA 0.326 4.674 4.350 -0.003 0.000 0.259 300 T C -2.498 172.118 174.700 -0.141 0.000 1.466 300 T CA -1.907 60.125 62.100 -0.113 0.000 1.562 300 T CB 0.164 69.034 68.868 0.003 0.000 0.924 300 T HN -0.205 nan 8.240 nan 0.000 0.678 301 P HA 0.279 nan 4.420 nan 0.000 0.274 301 P C 0.049 177.275 177.300 -0.124 0.000 1.237 301 P CA -0.404 62.583 63.100 -0.188 0.000 0.793 301 P CB 0.925 32.505 31.700 -0.200 0.000 0.977 302 N N -0.567 118.054 118.700 -0.132 0.000 2.280 302 N HA 0.070 4.808 4.740 -0.003 0.000 0.192 302 N C -0.194 175.257 175.510 -0.099 0.000 1.109 302 N CA 0.018 53.009 53.050 -0.099 0.000 0.855 302 N CB -0.426 38.004 38.487 -0.096 0.000 0.974 302 N HN 0.206 nan 8.380 nan 0.000 0.482 303 C N 0.276 119.499 119.300 -0.128 0.000 3.044 303 C HA 0.804 5.262 4.460 -0.003 0.000 0.315 303 C C -0.336 174.567 174.990 -0.145 0.000 1.320 303 C CA -1.160 57.778 59.018 -0.134 0.000 1.582 303 C CB 1.119 28.752 27.740 -0.179 0.000 2.039 303 C HN 0.450 nan 8.230 nan 0.000 0.466 304 I N -1.541 118.951 120.570 -0.129 0.000 2.969 304 I HA 0.603 4.771 4.170 -0.003 0.000 0.307 304 I C -1.323 174.712 176.117 -0.137 0.000 1.149 304 I CA -0.820 60.413 61.300 -0.112 0.000 1.008 304 I CB 1.036 39.036 38.000 -0.001 0.000 1.232 304 I HN 0.594 nan 8.210 nan 0.000 0.435 305 Y N 1.294 121.617 120.300 0.038 0.000 2.346 305 Y HA 0.458 5.006 4.550 -0.003 0.000 0.330 305 Y C 0.068 176.015 175.900 0.077 0.000 1.178 305 Y CA 0.398 58.530 58.100 0.052 0.000 1.331 305 Y CB 0.742 39.228 38.460 0.043 0.000 1.253 305 Y HN 0.557 nan 8.280 nan 0.000 0.529 306 D N 1.525 122.107 120.400 0.304 0.000 2.596 306 D HA 0.315 4.953 4.640 -0.003 0.000 0.234 306 D C -0.822 175.637 176.300 0.264 0.000 1.181 306 D CA -0.658 53.487 54.000 0.242 0.000 0.856 306 D CB 1.541 42.476 40.800 0.226 0.000 1.498 306 D HN 0.265 nan 8.370 nan 0.000 0.446 307 M N 1.422 121.149 119.600 0.212 0.000 2.248 307 M HA 0.281 4.759 4.480 -0.003 0.000 0.337 307 M C -0.305 176.172 176.300 0.295 0.000 1.121 307 M CA 0.082 55.504 55.300 0.202 0.000 1.155 307 M CB -0.147 32.528 32.600 0.125 0.000 1.514 307 M HN 0.377 nan 8.290 nan 0.000 0.452 308 F N 0.835 120.856 119.950 0.118 0.000 2.596 308 F HA 0.489 5.014 4.527 -0.003 0.000 0.311 308 F C -1.208 174.597 175.800 0.009 0.000 1.116 308 F CA -0.835 57.239 58.000 0.123 0.000 0.957 308 F CB 1.376 40.540 39.000 0.273 0.000 1.250 308 F HN 0.191 nan 8.300 nan 0.000 0.444 309 V N 5.975 125.538 119.914 -0.585 0.000 2.318 309 V HA 0.259 4.377 4.120 -0.003 0.000 0.271 309 V C -0.302 175.496 176.094 -0.493 0.000 1.030 309 V CA -0.475 61.503 62.300 -0.537 0.000 0.844 309 V CB 0.637 31.847 31.823 -1.022 0.000 1.015 309 V HN 0.657 nan 8.190 nan 0.000 0.460 310 H N 8.272 127.238 119.070 -0.172 0.000 2.458 310 H HA 0.383 4.937 4.556 -0.004 0.000 0.330 310 H C -1.784 173.312 175.328 -0.386 0.000 1.111 310 H CA -1.993 53.913 56.048 -0.236 0.000 1.245 310 H CB 2.905 32.610 29.762 -0.095 0.000 1.456 310 H HN 0.313 nan 8.280 nan 0.000 0.488 311 P HA -0.071 nan 4.420 nan 0.000 0.222 311 P C 1.347 178.583 177.300 -0.108 0.000 1.153 311 P CA 0.868 63.694 63.100 -0.456 0.000 0.798 311 P CB 0.786 32.030 31.700 -0.759 0.000 0.796 312 R N -0.622 119.801 120.500 -0.128 0.000 2.074 312 R HA 0.110 4.448 4.340 -0.003 0.000 0.218 312 R C 2.212 178.334 176.300 -0.297 0.000 1.137 312 R CA 0.713 56.645 56.100 -0.280 0.000 0.998 312 R CB -0.461 29.476 30.300 -0.607 0.000 0.895 312 R HN 0.064 nan 8.270 nan 0.000 0.442 313 F N 0.800 120.729 119.950 -0.035 0.000 2.615 313 F HA 0.248 4.773 4.527 -0.003 0.000 0.297 313 F C 1.538 177.292 175.800 -0.076 0.000 1.124 313 F CA 0.237 58.117 58.000 -0.201 0.000 1.451 313 F CB 0.257 39.025 39.000 -0.388 0.000 1.103 313 F HN 0.415 nan 8.300 nan 0.000 0.569 314 G N 0.867 109.812 108.800 0.242 0.000 2.553 314 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.242 314 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.242 314 G C -2.779 172.218 174.900 0.161 0.000 1.277 314 G CA -0.817 44.455 45.100 0.286 0.000 0.910 314 G HN 0.012 nan 8.290 nan 0.000 0.576 315 P HA 0.485 nan 4.420 nan 0.000 0.275 315 P C 0.199 177.552 177.300 0.088 0.000 1.276 315 P CA 0.476 63.620 63.100 0.073 0.000 0.782 315 P CB 0.098 31.827 31.700 0.048 0.000 0.851 316 I N -0.126 120.526 120.570 0.136 0.000 3.600 316 I HA 0.649 4.818 4.170 -0.003 0.000 0.302 316 I C -0.709 175.514 176.117 0.177 0.000 1.175 316 I CA -1.563 59.811 61.300 0.123 0.000 1.059 316 I CB 1.650 39.718 38.000 0.112 0.000 1.359 316 I HN -0.059 nan 8.210 nan 0.000 0.468 317 K N 0.342 120.846 120.400 0.174 0.000 2.340 317 K HA 0.698 5.016 4.320 -0.003 0.000 0.244 317 K C -1.231 175.563 176.600 0.323 0.000 0.973 317 K CA -0.708 55.719 56.287 0.233 0.000 0.828 317 K CB 2.262 34.825 32.500 0.105 0.000 1.226 317 K HN 0.886 nan 8.250 nan 0.000 0.437 318 C N -0.575 118.935 119.300 0.351 0.000 2.913 318 C HA 0.712 5.170 4.460 -0.003 0.000 0.322 318 C C -0.262 174.834 174.990 0.177 0.000 1.292 318 C CA -1.105 58.050 59.018 0.227 0.000 1.649 318 C CB 0.058 27.875 27.740 0.127 0.000 2.139 318 C HN 0.750 nan 8.230 nan 0.000 0.475 319 I N 1.961 122.531 120.570 0.001 0.000 2.339 319 I HA 0.527 4.695 4.170 -0.003 0.000 0.290 319 I C 0.211 176.288 176.117 -0.068 0.000 0.994 319 I CA -0.108 61.137 61.300 -0.092 0.000 1.191 319 I CB 0.931 38.829 38.000 -0.171 0.000 1.343 319 I HN 0.754 nan 8.210 nan 0.000 0.458 320 R N 4.517 124.996 120.500 -0.035 0.000 2.599 320 R HA 0.470 4.808 4.340 -0.003 0.000 0.295 320 R C -0.457 175.830 176.300 -0.021 0.000 0.963 320 R CA -0.502 55.602 56.100 0.008 0.000 0.883 320 R CB 1.789 32.135 30.300 0.077 0.000 1.171 320 R HN 0.745 nan 8.270 nan 0.000 0.450 321 T N 1.325 115.871 114.554 -0.014 0.000 2.918 321 T HA 0.161 4.509 4.350 -0.003 0.000 0.302 321 T C 1.347 176.042 174.700 -0.010 0.000 1.045 321 T CA -0.569 61.514 62.100 -0.028 0.000 1.114 321 T CB 0.761 69.616 68.868 -0.023 0.000 0.965 321 T HN 0.591 nan 8.240 nan 0.000 0.540 322 L N 0.687 121.898 121.223 -0.021 0.000 2.354 322 L HA 0.298 4.636 4.340 -0.003 0.000 0.212 322 L C 1.676 178.545 176.870 -0.001 0.000 1.091 322 L CA 0.533 55.370 54.840 -0.007 0.000 0.828 322 L CB -0.069 41.981 42.059 -0.014 0.000 0.973 322 L HN 0.627 nan 8.230 nan 0.000 0.461 323 R N -1.321 119.173 120.500 -0.009 0.000 2.831 323 R HA 0.600 4.938 4.340 -0.003 0.000 0.266 323 R C -0.746 175.550 176.300 -0.007 0.000 1.051 323 R CA -0.724 55.373 56.100 -0.005 0.000 0.943 323 R CB 1.451 31.745 30.300 -0.009 0.000 1.228 323 R HN -0.062 nan 8.270 nan 0.000 0.467 324 A N 0.955 123.774 122.820 -0.003 0.000 2.498 324 A HA 0.369 4.687 4.320 -0.003 0.000 0.239 324 A C 0.109 177.688 177.584 -0.010 0.000 1.068 324 A CA -0.160 51.875 52.037 -0.003 0.000 0.766 324 A CB 0.090 19.091 19.000 0.001 0.000 1.003 324 A HN 0.470 nan 8.150 nan 0.000 0.497 325 V N 0.279 120.186 119.914 -0.011 0.000 2.876 325 V HA 0.663 4.781 4.120 -0.003 0.000 0.312 325 V C -0.392 175.700 176.094 -0.004 0.000 1.085 325 V CA -0.921 61.370 62.300 -0.015 0.000 0.945 325 V CB 1.561 33.364 31.823 -0.033 0.000 1.017 325 V HN 0.952 nan 8.190 nan 0.000 0.428 326 E N 2.141 122.343 120.200 0.004 0.000 2.314 326 E HA 0.651 4.999 4.350 -0.003 0.000 0.262 326 E C 0.301 176.921 176.600 0.032 0.000 1.093 326 E CA -0.430 55.980 56.400 0.017 0.000 0.908 326 E CB 1.582 31.295 29.700 0.021 0.000 1.091 326 E HN 1.145 nan 8.360 nan 0.000 0.425 327 A N 1.908 124.753 122.820 0.042 0.000 2.498 327 A HA 0.019 4.337 4.320 -0.003 0.000 0.239 327 A C 0.164 177.812 177.584 0.108 0.000 1.068 327 A CA 0.063 52.142 52.037 0.072 0.000 0.766 327 A CB -0.011 19.024 19.000 0.058 0.000 1.003 327 A HN 0.830 nan 8.150 nan 0.000 0.497 328 D N -0.644 119.868 120.400 0.186 0.000 3.059 328 D HA -0.158 4.480 4.640 -0.003 0.000 0.220 328 D C 0.196 176.653 176.300 0.262 0.000 1.169 328 D CA 1.664 55.814 54.000 0.249 0.000 0.902 328 D CB -1.137 39.764 40.800 0.168 0.000 1.116 328 D HN 0.912 nan 8.370 nan 0.000 0.417 329 E N 0.952 121.254 120.200 0.169 0.000 2.301 329 E HA 0.252 4.600 4.350 -0.003 0.000 0.275 329 E C -0.072 176.527 176.600 -0.002 0.000 1.030 329 E CA -0.475 55.985 56.400 0.100 0.000 0.852 329 E CB 1.026 30.734 29.700 0.013 0.000 1.060 329 E HN 0.130 nan 8.360 nan 0.000 0.401 330 E N 3.995 124.090 120.200 -0.174 0.000 2.344 330 E HA 0.116 4.464 4.350 -0.003 0.000 0.270 330 E C -0.807 175.529 176.600 -0.440 0.000 1.021 330 E CA -0.347 55.625 56.400 -0.713 0.000 0.887 330 E CB 0.608 29.834 29.700 -0.791 0.000 0.997 330 E HN 0.452 nan 8.360 nan 0.000 0.429 331 L N 4.631 125.570 121.223 -0.475 0.000 2.276 331 L HA 0.352 4.690 4.340 -0.003 0.000 0.286 331 L C 0.249 176.934 176.870 -0.308 0.000 1.061 331 L CA -0.494 54.156 54.840 -0.318 0.000 0.807 331 L CB 1.089 42.982 42.059 -0.276 0.000 1.177 331 L HN 0.633 nan 8.230 nan 0.000 0.429 332 T N 0.245 114.645 114.554 -0.256 0.000 2.906 332 T HA 0.798 5.146 4.350 -0.003 0.000 0.295 332 T C -0.411 174.151 174.700 -0.230 0.000 1.075 332 T CA -0.791 61.162 62.100 -0.246 0.000 1.005 332 T CB 2.142 70.843 68.868 -0.279 0.000 1.136 332 T HN 0.363 nan 8.240 nan 0.000 0.498 333 V N -1.453 118.344 119.914 -0.195 0.000 3.040 333 V HA 0.961 5.079 4.120 -0.003 0.000 0.312 333 V C 0.108 176.137 176.094 -0.108 0.000 1.115 333 V CA -1.589 60.600 62.300 -0.185 0.000 0.998 333 V CB 1.234 32.857 31.823 -0.333 0.000 1.042 333 V HN 1.404 nan 8.190 nan 0.000 0.433 334 A N 1.565 124.347 122.820 -0.064 0.000 2.347 334 A HA 0.549 4.867 4.320 -0.003 0.000 0.287 334 A C 0.301 178.095 177.584 0.351 0.000 1.199 334 A CA -0.277 51.785 52.037 0.041 0.000 0.851 334 A CB -0.293 18.730 19.000 0.038 0.000 1.118 334 A HN 0.861 nan 8.150 nan 0.000 0.525 335 Y N 2.332 122.805 120.300 0.288 0.000 2.333 335 Y HA 0.053 4.601 4.550 -0.003 0.000 0.290 335 Y C 2.101 177.819 175.900 -0.303 0.000 1.144 335 Y CA 0.641 58.683 58.100 -0.097 0.000 1.228 335 Y CB -0.685 37.503 38.460 -0.453 0.000 0.985 335 Y HN 1.079 nan 8.280 nan 0.000 0.542 336 G N -0.407 108.423 108.800 0.050 0.000 2.272 336 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.280 336 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.280 336 G C -0.239 174.631 174.900 -0.050 0.000 1.067 336 G CA -0.144 44.970 45.100 0.022 0.000 0.902 336 G HN 0.448 nan 8.290 nan 0.000 0.500 337 Y N -0.235 120.063 120.300 -0.003 0.000 2.379 337 Y HA 0.269 4.817 4.550 -0.003 0.000 0.337 337 Y C 1.142 177.032 175.900 -0.017 0.000 1.238 337 Y CA -0.648 57.400 58.100 -0.086 0.000 1.405 337 Y CB 0.643 38.837 38.460 -0.444 0.000 1.310 337 Y HN 0.188 nan 8.280 nan 0.000 0.569 338 D N 1.752 122.278 120.400 0.210 0.000 2.401 338 D HA -0.028 4.610 4.640 -0.003 0.000 0.254 338 D C 0.407 176.863 176.300 0.260 0.000 1.192 338 D CA 0.597 54.678 54.000 0.135 0.000 0.885 338 D CB 0.365 41.236 40.800 0.118 0.000 1.147 338 D HN 0.635 nan 8.370 nan 0.000 0.478 339 H N 1.932 121.102 119.070 0.168 0.000 2.544 339 H HA 0.166 4.720 4.556 -0.003 0.000 0.269 339 H C 0.533 175.920 175.328 0.098 0.000 0.970 339 H CA 0.386 56.528 56.048 0.156 0.000 1.219 339 H CB 0.612 30.474 29.762 0.167 0.000 1.421 339 H HN 0.407 nan 8.280 nan 0.000 0.555 340 S N 1.553 117.370 115.700 0.195 0.000 2.440 340 S HA 0.285 4.753 4.470 -0.003 0.000 0.142 340 S C -2.197 172.456 174.600 0.087 0.000 1.578 340 S CA -1.194 57.078 58.200 0.119 0.000 1.260 340 S CB 0.081 63.341 63.200 0.101 0.000 1.407 340 S HN -0.072 nan 8.310 nan 0.000 0.392 347 P HA 0.404 nan 4.420 nan 0.000 0.279 347 P C -0.852 176.485 177.300 0.061 0.000 1.239 347 P CA -0.242 62.924 63.100 0.110 0.000 0.789 347 P CB 1.390 33.176 31.700 0.144 0.000 0.933 348 E N 2.001 122.258 120.200 0.096 0.000 1.893 348 E HA 0.501 4.849 4.350 -0.003 0.000 0.269 348 E C -1.038 175.559 176.600 -0.006 0.000 1.129 348 E CA -0.227 56.240 56.400 0.113 0.000 0.904 348 E CB -0.831 28.966 29.700 0.161 0.000 1.077 348 E HN 0.504 nan 8.360 nan 0.000 0.407 349 A N 4.447 127.048 122.820 -0.365 0.000 2.597 349 A HA 0.613 4.931 4.320 -0.003 0.000 0.292 349 A C -2.843 173.833 177.584 -1.514 0.000 1.057 349 A CA -1.490 49.840 52.037 -1.178 0.000 0.674 349 A CB 0.936 19.488 19.000 -0.746 0.000 1.278 349 A HN 0.429 nan 8.150 nan 0.000 0.416 350 P HA 0.429 nan 4.420 nan 0.000 0.271 350 P C 1.080 177.904 177.300 -0.794 0.000 1.233 350 P CA 0.784 63.119 63.100 -1.276 0.000 0.789 350 P CB 0.455 31.503 31.700 -1.087 0.000 0.951 351 E N 1.959 121.900 120.200 -0.432 0.000 2.106 351 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 351 E C 1.706 178.223 176.600 -0.139 0.000 0.984 351 E CA 1.614 57.885 56.400 -0.215 0.000 0.806 351 E CB -1.602 28.055 29.700 -0.071 0.000 0.750 351 E HN 0.798 nan 8.360 nan 0.000 0.458 352 W N -0.867 120.418 121.300 -0.025 0.000 2.392 352 W HA -0.145 4.513 4.660 -0.004 0.000 0.279 352 W C 2.026 178.573 176.519 0.045 0.000 1.225 352 W CA 1.011 58.362 57.345 0.011 0.000 1.233 352 W CB -0.726 28.743 29.460 0.015 0.000 1.122 352 W HN 0.379 nan 8.180 nan 0.000 0.561 353 Y N 2.065 121.800 120.300 -0.942 0.000 2.269 353 Y HA -0.102 4.446 4.550 -0.003 0.000 0.294 353 Y C 2.970 178.697 175.900 -0.287 0.000 1.120 353 Y CA 2.357 59.961 58.100 -0.828 0.000 1.159 353 Y CB -0.674 36.992 38.460 -1.324 0.000 1.024 353 Y HN -0.096 nan 8.280 nan 0.000 0.532 354 Q N -0.539 119.193 119.800 -0.113 0.000 2.096 354 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 354 Q C 2.270 178.222 176.000 -0.080 0.000 0.982 354 Q CA 2.067 57.823 55.803 -0.078 0.000 0.850 354 Q CB -0.286 28.395 28.738 -0.096 0.000 0.901 354 Q HN 0.392 nan 8.270 nan 0.000 0.422 355 V N 0.848 120.738 119.914 -0.040 0.000 2.295 355 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 355 V C 2.066 178.171 176.094 0.018 0.000 1.049 355 V CA 2.081 64.383 62.300 0.003 0.000 1.024 355 V CB -0.464 31.391 31.823 0.054 0.000 0.648 355 V HN 0.385 nan 8.190 nan 0.000 0.447 356 E N -0.483 119.757 120.200 0.068 0.000 2.106 356 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 356 E C 2.106 178.750 176.600 0.073 0.000 0.984 356 E CA 1.084 57.584 56.400 0.165 0.000 0.806 356 E CB -0.084 29.808 29.700 0.320 0.000 0.750 356 E HN 0.430 nan 8.360 nan 0.000 0.458 357 L N 1.509 122.654 121.223 -0.130 0.000 2.017 357 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 357 L C 1.906 178.594 176.870 -0.303 0.000 1.073 357 L CA 1.885 56.425 54.840 -0.500 0.000 0.745 357 L CB -0.351 41.415 42.059 -0.489 0.000 0.894 357 L HN -0.055 nan 8.230 nan 0.000 0.432 358 K N -0.462 119.834 120.400 -0.173 0.000 2.001 358 K HA -0.220 4.098 4.320 -0.003 0.000 0.214 358 K C 2.066 178.606 176.600 -0.100 0.000 1.050 358 K CA 1.714 57.928 56.287 -0.122 0.000 0.934 358 K CB -0.586 31.868 32.500 -0.077 0.000 0.718 358 K HN 0.509 nan 8.250 nan 0.000 0.443 359 A N 1.287 124.076 122.820 -0.052 0.000 1.892 359 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 359 A C 2.038 179.608 177.584 -0.024 0.000 1.188 359 A CA 1.640 53.667 52.037 -0.018 0.000 0.631 359 A CB -0.830 18.191 19.000 0.036 0.000 0.822 359 A HN 0.390 nan 8.150 nan 0.000 0.447 360 F N 0.669 120.495 119.950 -0.206 0.000 2.095 360 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 360 F C 2.456 178.122 175.800 -0.224 0.000 1.104 360 F CA 2.285 60.136 58.000 -0.249 0.000 1.232 360 F CB -0.681 37.990 39.000 -0.548 0.000 0.987 360 F HN 0.341 nan 8.300 nan 0.000 0.475 361 Q N -0.046 119.554 119.800 -0.333 0.000 2.181 361 Q HA -0.201 4.137 4.340 -0.003 0.000 0.205 361 Q C 2.402 178.232 176.000 -0.283 0.000 0.980 361 Q CA 1.485 57.083 55.803 -0.343 0.000 0.862 361 Q CB -0.468 28.145 28.738 -0.208 0.000 0.905 361 Q HN 0.569 nan 8.270 nan 0.000 0.429 362 A N 0.775 123.470 122.820 -0.208 0.000 1.845 362 A HA -0.226 4.092 4.320 -0.003 0.000 0.215 362 A C 2.337 179.819 177.584 -0.171 0.000 1.195 362 A CA 2.054 54.001 52.037 -0.150 0.000 0.616 362 A CB -1.417 17.526 19.000 -0.096 0.000 0.832 362 A HN 0.537 nan 8.150 nan 0.000 0.443 363 T N -1.374 113.066 114.554 -0.189 0.000 2.778 363 T HA -0.181 4.168 4.350 -0.003 0.000 0.269 363 T C 1.143 175.700 174.700 -0.238 0.000 1.050 363 T CA 1.536 63.530 62.100 -0.178 0.000 1.137 363 T CB -0.522 68.266 68.868 -0.134 0.000 0.860 363 T HN 0.605 nan 8.240 nan 0.000 0.468 364 Q N 0.000 119.575 119.800 -0.374 0.000 2.315 364 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 364 Q CA 0.000 55.611 55.803 -0.321 0.000 1.022 364 Q CB 0.000 28.478 28.738 -0.433 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481