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 3bzd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDNV DATA SEQUENCE WWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 Q N 2.452 122.312 119.800 0.100 0.000 2.307 3 Q HA 0.316 4.656 4.340 -0.000 0.000 0.261 3 Q C -2.124 173.977 176.000 0.168 0.000 1.051 3 Q CA -1.751 54.113 55.803 0.102 0.000 0.911 3 Q CB 0.500 29.278 28.738 0.067 0.000 1.227 3 Q HN 0.360 nan 8.270 nan 0.000 0.418 4 P HA -0.077 nan 4.420 nan 0.000 0.265 4 P C -0.592 176.820 177.300 0.187 0.000 1.187 4 P CA -0.003 63.171 63.100 0.124 0.000 0.766 4 P CB 0.538 32.289 31.700 0.086 0.000 0.820 5 D N 3.289 123.710 120.400 0.034 0.000 2.571 5 D HA 0.007 4.647 4.640 -0.000 0.000 0.231 5 D C -1.560 174.565 176.300 -0.292 0.000 1.133 5 D CA -0.334 53.559 54.000 -0.178 0.000 0.862 5 D CB -0.208 40.472 40.800 -0.200 0.000 1.179 5 D HN 0.311 nan 8.370 nan 0.000 0.474 6 P HA 0.066 nan 4.420 nan 0.000 0.271 6 P C -0.423 176.633 177.300 -0.406 0.000 1.244 6 P CA -0.186 62.419 63.100 -0.825 0.000 0.793 6 P CB 0.649 31.126 31.700 -2.037 0.000 0.984 7 M N 1.056 120.535 119.600 -0.202 0.000 2.436 7 M HA 0.267 4.747 4.480 -0.000 0.000 0.331 7 M C -1.408 174.846 176.300 -0.076 0.000 1.135 7 M CA -2.288 52.948 55.300 -0.107 0.000 0.987 7 M CB 2.067 34.653 32.600 -0.024 0.000 1.687 7 M HN 0.174 nan 8.290 nan 0.000 0.445 8 P HA -0.270 nan 4.420 nan 0.000 0.214 8 P C 0.216 177.531 177.300 0.026 0.000 1.099 8 P CA 2.129 65.223 63.100 -0.010 0.000 0.976 8 P CB -0.438 31.259 31.700 -0.004 0.000 0.774 9 D N -2.240 118.180 120.400 0.033 0.000 2.352 9 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 9 D C 0.565 176.914 176.300 0.082 0.000 1.055 9 D CA 0.365 54.400 54.000 0.058 0.000 0.891 9 D CB -0.842 39.986 40.800 0.047 0.000 0.897 9 D HN 0.177 nan 8.370 nan 0.000 0.529 10 D N -0.334 120.109 120.400 0.071 0.000 2.349 10 D HA 0.208 4.848 4.640 -0.000 0.000 0.214 10 D C -0.112 176.279 176.300 0.151 0.000 1.063 10 D CA 0.081 54.148 54.000 0.111 0.000 0.847 10 D CB 0.437 41.298 40.800 0.102 0.000 0.933 10 D HN 0.258 nan 8.370 nan 0.000 0.513 11 L N -0.106 121.194 121.223 0.128 0.000 2.333 11 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 11 L C 0.081 177.105 176.870 0.257 0.000 1.010 11 L CA -0.900 54.034 54.840 0.156 0.000 0.818 11 L CB 1.938 44.056 42.059 0.099 0.000 1.306 11 L HN 0.035 nan 8.230 nan 0.000 0.430 12 H N 1.275 120.431 119.070 0.143 0.000 2.511 12 H HA 0.343 4.899 4.556 0.000 0.000 0.346 12 H C -0.820 174.563 175.328 0.091 0.000 1.128 12 H CA -0.719 55.394 56.048 0.108 0.000 1.342 12 H CB 1.452 31.272 29.762 0.096 0.000 1.470 12 H HN 0.340 nan 8.280 nan 0.000 0.546 13 K N 1.381 121.887 120.400 0.177 0.000 2.323 13 K HA 0.103 4.423 4.320 -0.000 0.000 0.259 13 K C 0.671 177.335 176.600 0.106 0.000 0.947 13 K CA -0.353 56.010 56.287 0.126 0.000 0.819 13 K CB 2.314 34.871 32.500 0.095 0.000 1.109 13 K HN 0.445 nan 8.250 nan 0.000 0.429 14 S N 1.871 117.639 115.700 0.113 0.000 2.369 14 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 14 S C 1.907 176.585 174.600 0.130 0.000 1.043 14 S CA 2.517 60.792 58.200 0.124 0.000 1.074 14 S CB -0.259 63.015 63.200 0.124 0.000 0.962 14 S HN 0.782 nan 8.310 nan 0.000 0.433 15 S N 0.809 116.563 115.700 0.090 0.000 2.444 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.244 15 S C 1.194 175.831 174.600 0.061 0.000 1.025 15 S CA 1.671 59.910 58.200 0.064 0.000 0.995 15 S CB -0.775 62.453 63.200 0.048 0.000 0.781 15 S HN 0.784 nan 8.310 nan 0.000 0.496 16 E N -0.150 120.099 120.200 0.082 0.000 2.463 16 E HA 0.287 4.637 4.350 -0.000 0.000 0.193 16 E C -0.443 176.226 176.600 0.116 0.000 1.041 16 E CA -0.321 56.120 56.400 0.068 0.000 0.879 16 E CB 0.194 29.920 29.700 0.043 0.000 0.997 16 E HN 0.687 nan 8.360 nan 0.000 0.478 17 F N 1.307 121.230 119.950 -0.045 0.000 2.359 17 F HA 0.180 4.707 4.527 0.000 0.000 0.369 17 F C 1.141 176.909 175.800 -0.053 0.000 1.084 17 F CA -0.670 57.294 58.000 -0.061 0.000 1.096 17 F CB 1.119 40.064 39.000 -0.091 0.000 1.335 17 F HN -0.178 nan 8.300 nan 0.000 0.457 18 T N 2.180 116.478 114.554 -0.427 0.000 3.160 18 T HA 0.214 4.564 4.350 -0.000 0.000 0.257 18 T C 1.234 175.526 174.700 -0.680 0.000 1.147 18 T CA 0.587 62.439 62.100 -0.413 0.000 1.064 18 T CB -0.761 67.973 68.868 -0.223 0.000 0.949 18 T HN 0.654 nan 8.240 nan 0.000 0.526 19 G N 0.804 108.736 108.800 -1.446 0.000 2.393 19 G HA2 0.351 4.311 3.960 -0.000 0.000 0.268 19 G HA3 0.351 4.311 3.960 -0.000 0.000 0.268 19 G C -0.516 173.854 174.900 -0.884 0.000 1.472 19 G CA -0.112 44.169 45.100 -1.365 0.000 1.059 19 G HN 0.398 nan 8.290 nan 0.000 0.555 20 T N 0.773 115.135 114.554 -0.319 0.000 2.977 20 T HA 0.208 4.558 4.350 -0.000 0.000 0.346 20 T C 0.958 175.708 174.700 0.082 0.000 1.140 20 T CA -0.354 61.650 62.100 -0.160 0.000 1.040 20 T CB 1.205 69.926 68.868 -0.244 0.000 1.046 20 T HN 0.362 nan 8.240 nan 0.000 0.494 21 M N 2.672 122.385 119.600 0.188 0.000 2.771 21 M HA 0.066 4.546 4.480 -0.000 0.000 0.246 21 M C 1.802 178.048 176.300 -0.090 0.000 1.054 21 M CA 0.825 56.145 55.300 0.033 0.000 1.068 21 M CB -0.558 32.085 32.600 0.072 0.000 1.452 21 M HN 0.673 nan 8.290 nan 0.000 0.549 22 G N -0.465 108.237 108.800 -0.164 0.000 2.453 22 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 22 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 22 G C 1.224 176.148 174.900 0.041 0.000 1.147 22 G CA 0.401 45.442 45.100 -0.100 0.000 0.802 22 G HN 0.646 nan 8.290 nan 0.000 0.535 23 N N -0.004 118.720 118.700 0.039 0.000 2.443 23 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 23 N C 1.966 177.649 175.510 0.288 0.000 1.037 23 N CA 1.080 54.248 53.050 0.197 0.000 0.896 23 N CB -0.098 38.554 38.487 0.274 0.000 0.959 23 N HN 0.387 nan 8.380 nan 0.000 0.442 24 M N 1.138 120.742 119.600 0.006 0.000 2.429 24 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 24 M C 1.874 178.109 176.300 -0.108 0.000 1.120 24 M CA 1.354 56.550 55.300 -0.174 0.000 1.173 24 M CB 0.084 32.169 32.600 -0.858 0.000 1.343 24 M HN -0.227 nan 8.290 nan 0.000 0.464 25 K N -0.796 119.559 120.400 -0.075 0.000 2.113 25 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 25 K C 2.050 178.808 176.600 0.263 0.000 1.047 25 K CA 1.905 58.295 56.287 0.172 0.000 0.928 25 K CB -0.544 32.101 32.500 0.243 0.000 0.716 25 K HN 0.520 nan 8.250 nan 0.000 0.446 26 Y N 1.520 121.892 120.300 0.121 0.000 2.114 26 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 26 Y C 1.509 177.372 175.900 -0.062 0.000 1.165 26 Y CA 1.711 59.842 58.100 0.050 0.000 1.148 26 Y CB -0.287 38.189 38.460 0.026 0.000 0.972 26 Y HN 0.028 nan 8.280 nan 0.000 0.504 27 L N -1.266 119.890 121.223 -0.113 0.000 2.465 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 27 L C 0.717 177.500 176.870 -0.146 0.000 1.145 27 L CA 0.859 55.550 54.840 -0.247 0.000 0.834 27 L CB -0.470 41.656 42.059 0.111 0.000 0.944 27 L HN 0.270 nan 8.230 nan 0.000 0.451 28 Y N -2.701 117.675 120.300 0.128 0.000 2.563 28 Y HA 0.219 4.769 4.550 -0.000 0.000 0.250 28 Y C 0.472 176.499 175.900 0.212 0.000 1.126 28 Y CA -1.550 56.694 58.100 0.240 0.000 1.231 28 Y CB -0.018 38.636 38.460 0.323 0.000 1.288 28 Y HN -0.084 nan 8.280 nan 0.000 0.537 29 D N 2.137 122.712 120.400 0.291 0.000 2.455 29 D HA 0.083 4.723 4.640 -0.000 0.000 0.234 29 D C -0.134 176.265 176.300 0.165 0.000 1.224 29 D CA 0.500 54.630 54.000 0.217 0.000 0.999 29 D CB -0.365 40.543 40.800 0.181 0.000 1.072 29 D HN 0.276 nan 8.370 nan 0.000 0.514 30 D N 2.223 122.741 120.400 0.197 0.000 2.689 30 D HA -0.298 4.342 4.640 -0.000 0.000 0.237 30 D C -1.243 175.017 176.300 -0.066 0.000 1.148 30 D CA 0.891 54.963 54.000 0.120 0.000 0.656 30 D CB -1.361 39.499 40.800 0.100 0.000 1.050 30 D HN 0.595 nan 8.370 nan 0.000 0.426 31 H N 0.648 119.595 119.070 -0.205 0.000 2.823 31 H HA 0.572 5.128 4.556 0.000 0.000 0.332 31 H C -0.987 174.144 175.328 -0.328 0.000 0.980 31 H CA -0.498 55.338 56.048 -0.354 0.000 1.286 31 H CB 0.467 30.043 29.762 -0.311 0.000 1.541 31 H HN 0.159 nan 8.280 nan 0.000 0.521 32 Y N 1.412 121.475 120.300 -0.395 0.000 2.779 32 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 32 Y C -2.188 173.422 175.900 -0.483 0.000 1.252 32 Y CA -1.434 56.352 58.100 -0.523 0.000 1.072 32 Y CB 0.077 38.210 38.460 -0.546 0.000 1.343 32 Y HN 0.297 nan 8.280 nan 0.000 0.450 33 V N 1.581 121.377 119.914 -0.197 0.000 2.459 33 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 33 V C -0.660 175.315 176.094 -0.198 0.000 1.029 33 V CA -0.419 61.793 62.300 -0.147 0.000 0.874 33 V CB 1.468 33.107 31.823 -0.307 0.000 0.985 33 V HN 0.795 nan 8.190 nan 0.000 0.438 34 S N 3.493 119.186 115.700 -0.013 0.000 2.775 34 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 34 S C -0.563 174.063 174.600 0.042 0.000 1.156 34 S CA -0.007 58.183 58.200 -0.017 0.000 1.081 34 S CB 0.967 64.187 63.200 0.034 0.000 1.054 34 S HN 1.157 nan 8.310 nan 0.000 0.482 35 A N 3.385 126.211 122.820 0.010 0.000 2.413 35 A HA 0.908 5.228 4.320 -0.000 0.000 0.307 35 A C -0.509 177.113 177.584 0.063 0.000 1.087 35 A CA -0.700 51.358 52.037 0.035 0.000 0.750 35 A CB 1.788 20.783 19.000 -0.009 0.000 1.296 35 A HN 0.614 nan 8.150 nan 0.000 0.423 36 T N 1.699 116.318 114.554 0.108 0.000 2.881 36 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 36 T C -0.594 174.234 174.700 0.214 0.000 0.990 36 T CA -0.515 61.688 62.100 0.172 0.000 0.976 36 T CB 0.913 69.891 68.868 0.183 0.000 0.970 36 T HN 0.890 nan 8.240 nan 0.000 0.438 37 K N 2.284 122.860 120.400 0.293 0.000 4.868 37 K HA -0.115 4.205 4.320 -0.000 0.000 0.324 37 K C -0.637 176.049 176.600 0.143 0.000 0.971 37 K CA 0.213 56.655 56.287 0.257 0.000 1.034 37 K CB -1.423 31.238 32.500 0.269 0.000 1.672 37 K HN 0.648 nan 8.250 nan 0.000 0.426 38 V N -1.216 118.797 119.914 0.164 0.000 3.202 38 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 38 V C -1.028 175.192 176.094 0.210 0.000 1.283 38 V CA -0.982 61.422 62.300 0.174 0.000 1.065 38 V CB 2.113 34.078 31.823 0.235 0.000 1.079 38 V HN 0.438 nan 8.190 nan 0.000 0.448 39 K N 0.713 121.185 120.400 0.119 0.000 2.464 39 K HA 0.596 4.916 4.320 -0.000 0.000 0.253 39 K C -0.137 176.262 176.600 -0.334 0.000 0.933 39 K CA -0.158 56.124 56.287 -0.008 0.000 0.801 39 K CB 2.280 34.761 32.500 -0.032 0.000 1.271 39 K HN 1.289 nan 8.250 nan 0.000 0.430 40 S N 1.269 116.556 115.700 -0.688 0.000 2.542 40 S HA -0.041 4.429 4.470 -0.000 0.000 0.287 40 S C 0.612 174.911 174.600 -0.502 0.000 1.315 40 S CA 0.550 58.110 58.200 -1.067 0.000 1.037 40 S CB 0.336 63.192 63.200 -0.572 0.000 0.822 40 S HN 0.607 nan 8.310 nan 0.000 0.513 41 V N -0.190 119.483 119.914 -0.401 0.000 3.329 41 V HA 0.511 4.631 4.120 -0.000 0.000 0.317 41 V C -0.136 175.875 176.094 -0.139 0.000 1.495 41 V CA 0.381 62.562 62.300 -0.199 0.000 1.105 41 V CB -0.128 31.610 31.823 -0.140 0.000 0.985 41 V HN 0.886 nan 8.190 nan 0.000 0.475 42 D N 0.593 120.906 120.400 -0.145 0.000 3.250 42 D HA 0.358 4.998 4.640 -0.000 0.000 0.360 42 D C -1.783 174.479 176.300 -0.063 0.000 1.486 42 D CA 0.184 54.135 54.000 -0.082 0.000 0.835 42 D CB 1.276 42.037 40.800 -0.064 0.000 1.444 42 D HN 0.384 nan 8.370 nan 0.000 0.513 43 K N 0.158 120.548 120.400 -0.016 0.000 2.712 43 K HA 0.175 4.495 4.320 -0.000 0.000 0.274 43 K C -1.242 175.415 176.600 0.096 0.000 1.025 43 K CA -0.664 55.629 56.287 0.011 0.000 0.904 43 K CB 0.330 32.819 32.500 -0.018 0.000 1.392 43 K HN 0.356 nan 8.250 nan 0.000 0.392 44 F N 3.366 123.249 119.950 -0.111 0.000 2.429 44 F HA 0.420 4.947 4.527 -0.000 0.000 0.245 44 F C -0.038 175.683 175.800 -0.131 0.000 1.048 44 F CA -0.663 57.267 58.000 -0.117 0.000 1.013 44 F CB 0.328 39.206 39.000 -0.204 0.000 1.141 44 F HN 0.364 nan 8.300 nan 0.000 0.653 45 L N 0.706 121.546 121.223 -0.638 0.000 2.454 45 L HA 0.321 4.661 4.340 -0.000 0.000 0.256 45 L C 1.264 177.974 176.870 -0.267 0.000 1.136 45 L CA -0.306 54.151 54.840 -0.638 0.000 0.804 45 L CB 1.178 42.765 42.059 -0.786 0.000 1.181 45 L HN 0.377 nan 8.230 nan 0.000 0.469 46 A N 0.512 123.303 122.820 -0.048 0.000 2.265 46 A HA -0.121 4.199 4.320 -0.000 0.000 0.203 46 A C 0.737 178.398 177.584 0.129 0.000 1.285 46 A CA 1.107 53.166 52.037 0.037 0.000 0.839 46 A CB -1.161 17.861 19.000 0.037 0.000 0.758 46 A HN 0.838 nan 8.150 nan 0.000 0.502 47 H N -1.360 117.650 119.070 -0.101 0.000 3.553 47 H HA 0.163 4.719 4.556 -0.000 0.000 0.246 47 H C -1.617 173.669 175.328 -0.070 0.000 1.259 47 H CA -0.093 55.916 56.048 -0.066 0.000 1.055 47 H CB -0.999 28.729 29.762 -0.057 0.000 2.978 47 H HN 0.488 nan 8.280 nan 0.000 0.648 48 D N 1.437 121.646 120.400 -0.319 0.000 2.936 48 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 48 D C -0.481 175.751 176.300 -0.114 0.000 1.248 48 D CA -0.675 53.172 54.000 -0.255 0.000 0.903 48 D CB 2.403 42.968 40.800 -0.392 0.000 1.544 48 D HN 0.207 nan 8.370 nan 0.000 0.543 49 L N 1.412 122.619 121.223 -0.026 0.000 2.276 49 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 49 L C 0.161 177.088 176.870 0.095 0.000 1.024 49 L CA -1.135 53.713 54.840 0.013 0.000 0.826 49 L CB 1.136 43.232 42.059 0.060 0.000 1.211 49 L HN 0.242 nan 8.230 nan 0.000 0.422 50 I N 2.761 123.339 120.570 0.013 0.000 2.529 50 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 50 I C -0.004 176.129 176.117 0.027 0.000 1.082 50 I CA 0.074 61.415 61.300 0.068 0.000 1.406 50 I CB 0.069 38.083 38.000 0.023 0.000 1.405 50 I HN 0.436 nan 8.210 nan 0.000 0.548 51 Y N 3.845 124.104 120.300 -0.068 0.000 2.659 51 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 51 Y C 0.600 176.477 175.900 -0.038 0.000 1.064 51 Y CA -1.045 57.026 58.100 -0.049 0.000 1.141 51 Y CB 1.094 39.520 38.460 -0.056 0.000 1.316 51 Y HN 0.401 nan 8.280 nan 0.000 0.509 52 N N 1.922 120.707 118.700 0.141 0.000 2.976 52 N HA 0.248 4.988 4.740 -0.000 0.000 0.255 52 N C -1.468 174.113 175.510 0.119 0.000 1.312 52 N CA -0.006 53.098 53.050 0.090 0.000 0.897 52 N CB 0.510 39.025 38.487 0.046 0.000 1.184 52 N HN 0.317 nan 8.380 nan 0.000 0.497 53 I N 1.172 121.822 120.570 0.134 0.000 2.336 53 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 53 I C 0.592 176.870 176.117 0.268 0.000 0.991 53 I CA -0.631 60.758 61.300 0.148 0.000 1.227 53 I CB 1.045 39.086 38.000 0.067 0.000 1.366 53 I HN 0.005 nan 8.210 nan 0.000 0.466 54 S N 4.327 120.153 115.700 0.211 0.000 2.462 54 S HA 0.173 4.643 4.470 -0.000 0.000 0.294 54 S C -0.198 174.396 174.600 -0.010 0.000 1.144 54 S CA -0.657 57.626 58.200 0.138 0.000 1.088 54 S CB 1.191 64.419 63.200 0.047 0.000 1.009 54 S HN 0.547 nan 8.310 nan 0.000 0.484 55 D N 2.246 122.306 120.400 -0.567 0.000 2.661 55 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 55 D C 0.814 176.979 176.300 -0.225 0.000 1.196 55 D CA 0.536 54.092 54.000 -0.739 0.000 0.881 55 D CB 0.490 40.722 40.800 -0.945 0.000 1.141 55 D HN 0.239 nan 8.370 nan 0.000 0.530 56 K N 3.577 123.931 120.400 -0.076 0.000 2.098 56 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 56 K C 1.689 178.280 176.600 -0.015 0.000 1.051 56 K CA 0.718 56.996 56.287 -0.015 0.000 0.957 56 K CB -0.054 32.472 32.500 0.043 0.000 0.738 56 K HN 0.238 nan 8.250 nan 0.000 0.447 57 K N 0.711 121.101 120.400 -0.017 0.000 1.978 57 K HA -0.044 4.276 4.320 -0.000 0.000 0.214 57 K C 1.914 178.510 176.600 -0.007 0.000 1.049 57 K CA 1.392 57.677 56.287 -0.003 0.000 0.939 57 K CB -0.310 32.187 32.500 -0.005 0.000 0.721 57 K HN 0.013 nan 8.250 nan 0.000 0.441 58 L N -1.409 119.796 121.223 -0.030 0.000 2.650 58 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 58 L C 0.356 177.200 176.870 -0.044 0.000 1.508 58 L CA -0.399 54.432 54.840 -0.015 0.000 2.903 58 L CB 0.048 42.116 42.059 0.014 0.000 2.706 58 L HN 0.010 nan 8.230 nan 0.000 0.946 59 K N -1.595 118.776 120.400 -0.049 0.000 2.769 59 K HA 0.230 4.549 4.320 -0.000 0.000 0.155 59 K C 0.073 176.663 176.600 -0.016 0.000 1.162 59 K CA -0.212 56.056 56.287 -0.032 0.000 1.149 59 K CB -0.267 32.257 32.500 0.040 0.000 0.871 59 K HN 0.062 nan 8.250 nan 0.000 0.440 60 N N 1.194 119.850 118.700 -0.074 0.000 2.080 60 N HA -0.069 4.671 4.740 -0.000 0.000 0.189 60 N C 0.412 175.870 175.510 -0.085 0.000 1.036 60 N CA 1.489 54.550 53.050 0.018 0.000 0.846 60 N CB -0.247 38.390 38.487 0.249 0.000 1.015 60 N HN 0.467 nan 8.380 nan 0.000 0.423 61 Y N -0.676 119.631 120.300 0.013 0.000 2.570 61 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 61 Y C 0.278 176.165 175.900 -0.022 0.000 1.014 61 Y CA -1.430 56.639 58.100 -0.052 0.000 1.063 61 Y CB 0.982 39.415 38.460 -0.046 0.000 1.272 61 Y HN -0.094 nan 8.280 nan 0.000 0.477 62 D N -0.432 120.080 120.400 0.186 0.000 2.500 62 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 62 D C -0.397 176.008 176.300 0.174 0.000 1.140 62 D CA -0.030 54.064 54.000 0.157 0.000 0.830 62 D CB 0.868 41.717 40.800 0.082 0.000 1.055 62 D HN 0.526 nan 8.370 nan 0.000 0.512 63 K N 0.248 120.738 120.400 0.149 0.000 2.509 63 K HA 0.620 4.940 4.320 -0.000 0.000 0.266 63 K C -1.517 175.036 176.600 -0.080 0.000 0.987 63 K CA -0.924 55.383 56.287 0.035 0.000 0.868 63 K CB 3.525 36.008 32.500 -0.027 0.000 1.421 63 K HN -0.191 nan 8.250 nan 0.000 0.444 64 V N 1.702 121.557 119.914 -0.098 0.000 2.653 64 V HA 0.233 4.353 4.120 -0.000 0.000 0.298 64 V C -1.003 175.004 176.094 -0.146 0.000 1.097 64 V CA -0.879 61.268 62.300 -0.256 0.000 0.908 64 V CB 1.737 33.343 31.823 -0.363 0.000 1.024 64 V HN 0.642 nan 8.190 nan 0.000 0.435 65 K N 2.620 122.887 120.400 -0.222 0.000 2.281 65 K HA 0.586 4.906 4.320 -0.000 0.000 0.272 65 K C -0.348 176.054 176.600 -0.331 0.000 1.048 65 K CA -0.080 56.062 56.287 -0.242 0.000 0.898 65 K CB 1.324 33.541 32.500 -0.473 0.000 1.128 65 K HN 0.756 nan 8.250 nan 0.000 0.460 66 T N 2.956 117.369 114.554 -0.235 0.000 2.859 66 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 66 T C -0.990 173.571 174.700 -0.232 0.000 1.005 66 T CA -0.599 61.342 62.100 -0.266 0.000 1.025 66 T CB 0.945 69.687 68.868 -0.210 0.000 0.977 66 T HN 0.614 nan 8.240 nan 0.000 0.458 67 E N 3.128 123.178 120.200 -0.251 0.000 2.199 67 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 67 E C -1.011 175.647 176.600 0.097 0.000 0.899 67 E CA -0.785 55.535 56.400 -0.133 0.000 0.772 67 E CB 2.099 31.710 29.700 -0.149 0.000 1.155 67 E HN 0.390 nan 8.360 nan 0.000 0.408 68 L N 1.888 123.209 121.223 0.163 0.000 2.298 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 68 L C 0.980 177.956 176.870 0.176 0.000 1.010 68 L CA -0.452 54.482 54.840 0.156 0.000 0.812 68 L CB 0.539 42.666 42.059 0.113 0.000 1.331 68 L HN 0.504 nan 8.230 nan 0.000 0.450 69 L N 1.145 122.422 121.223 0.090 0.000 2.013 69 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 69 L C 0.395 177.249 176.870 -0.026 0.000 1.073 69 L CA 1.982 56.837 54.840 0.025 0.000 0.753 69 L CB -0.719 41.338 42.059 -0.003 0.000 0.890 69 L HN 1.022 nan 8.230 nan 0.000 0.432 70 N N -3.713 114.983 118.700 -0.006 0.000 3.277 70 N HA 0.087 4.827 4.740 -0.000 0.000 0.278 70 N C 0.395 175.915 175.510 0.017 0.000 1.544 70 N CA -0.078 52.933 53.050 -0.064 0.000 0.869 70 N CB 0.076 38.524 38.487 -0.064 0.000 1.584 70 N HN 0.066 nan 8.380 nan 0.000 0.564 71 E N -0.394 119.803 120.200 -0.005 0.000 2.038 71 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 71 E C 0.061 176.682 176.600 0.035 0.000 1.000 71 E CA 1.805 58.226 56.400 0.034 0.000 0.803 71 E CB -0.298 29.405 29.700 0.004 0.000 0.750 71 E HN 0.579 nan 8.360 nan 0.000 0.448 72 D N 0.673 121.081 120.400 0.015 0.000 2.263 72 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 72 D C 2.008 178.328 176.300 0.034 0.000 0.971 72 D CA 0.522 54.530 54.000 0.014 0.000 0.867 72 D CB -0.090 40.709 40.800 -0.003 0.000 0.929 72 D HN 0.234 nan 8.370 nan 0.000 0.492 73 L N 0.812 122.069 121.223 0.057 0.000 2.240 73 L HA 0.095 4.435 4.340 -0.000 0.000 0.211 73 L C 2.116 179.089 176.870 0.171 0.000 1.106 73 L CA 0.883 55.788 54.840 0.108 0.000 0.793 73 L CB -0.501 41.622 42.059 0.106 0.000 0.927 73 L HN -0.095 nan 8.230 nan 0.000 0.446 74 A N -0.056 122.840 122.820 0.128 0.000 1.858 74 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 74 A C 2.238 179.898 177.584 0.126 0.000 1.190 74 A CA 1.802 53.918 52.037 0.131 0.000 0.617 74 A CB -0.419 18.637 19.000 0.094 0.000 0.827 74 A HN 0.453 nan 8.150 nan 0.000 0.443 75 K N -0.093 120.348 120.400 0.069 0.000 2.026 75 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 75 K C 2.024 178.625 176.600 0.002 0.000 1.048 75 K CA 1.359 57.664 56.287 0.030 0.000 0.929 75 K CB -0.449 32.054 32.500 0.004 0.000 0.713 75 K HN 0.528 nan 8.250 nan 0.000 0.439 76 K N 0.395 120.776 120.400 -0.032 0.000 2.227 76 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 76 K C 1.134 177.508 176.600 -0.377 0.000 1.045 76 K CA 1.875 58.038 56.287 -0.208 0.000 0.931 76 K CB -0.101 32.252 32.500 -0.246 0.000 0.721 76 K HN 0.251 nan 8.250 nan 0.000 0.469 77 Y N -0.781 119.534 120.300 0.025 0.000 2.453 77 Y HA 0.157 4.707 4.550 0.000 0.000 0.247 77 Y C 1.749 177.665 175.900 0.027 0.000 1.124 77 Y CA -0.206 57.919 58.100 0.042 0.000 1.243 77 Y CB 0.366 38.874 38.460 0.079 0.000 1.213 77 Y HN -0.044 nan 8.280 nan 0.000 0.523 78 K N 1.366 121.841 120.400 0.124 0.000 2.097 78 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 78 K C -0.414 176.186 176.600 -0.001 0.000 1.052 78 K CA 2.490 58.804 56.287 0.045 0.000 0.932 78 K CB -0.205 32.301 32.500 0.011 0.000 0.716 78 K HN 0.444 nan 8.250 nan 0.000 0.455 79 D N 0.173 120.574 120.400 0.001 0.000 2.957 79 D HA 0.186 4.826 4.640 -0.000 0.000 0.352 79 D C -0.787 175.514 176.300 0.002 0.000 1.352 79 D CA -0.446 53.542 54.000 -0.019 0.000 0.831 79 D CB 0.556 41.337 40.800 -0.033 0.000 1.147 79 D HN 0.009 nan 8.370 nan 0.000 0.467 80 E N -0.099 120.130 120.200 0.050 0.000 2.235 80 E HA 0.409 4.759 4.350 -0.000 0.000 0.265 80 E C -0.249 176.413 176.600 0.104 0.000 0.940 80 E CA -1.181 55.255 56.400 0.060 0.000 0.819 80 E CB 2.327 32.062 29.700 0.058 0.000 1.206 80 E HN -0.049 nan 8.360 nan 0.000 0.409 81 V N 2.297 122.256 119.914 0.076 0.000 2.405 81 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 81 V C 0.455 176.646 176.094 0.160 0.000 1.048 81 V CA -0.337 62.015 62.300 0.086 0.000 0.966 81 V CB 0.191 32.006 31.823 -0.014 0.000 1.015 81 V HN 0.445 nan 8.190 nan 0.000 0.477 82 V N 1.832 121.877 119.914 0.219 0.000 3.181 82 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 82 V C -0.551 175.653 176.094 0.183 0.000 1.173 82 V CA -1.011 61.423 62.300 0.223 0.000 1.052 82 V CB 2.352 34.308 31.823 0.222 0.000 1.123 82 V HN 0.602 nan 8.190 nan 0.000 0.454 83 D N -0.173 120.305 120.400 0.130 0.000 2.384 83 D HA 0.744 5.384 4.640 -0.000 0.000 0.250 83 D C -1.005 175.278 176.300 -0.029 0.000 1.029 83 D CA -0.163 53.888 54.000 0.086 0.000 0.990 83 D CB 2.429 43.305 40.800 0.126 0.000 1.175 83 D HN 0.496 nan 8.370 nan 0.000 0.532 84 V N 0.719 120.603 119.914 -0.049 0.000 2.876 84 V HA 0.423 4.543 4.120 -0.000 0.000 0.312 84 V C -1.437 174.640 176.094 -0.029 0.000 1.085 84 V CA -0.754 61.469 62.300 -0.127 0.000 0.945 84 V CB 2.257 33.917 31.823 -0.272 0.000 1.017 84 V HN 0.543 nan 8.190 nan 0.000 0.428 85 Y N 1.689 121.887 120.300 -0.170 0.000 2.265 85 Y HA 0.650 5.200 4.550 0.000 0.000 0.325 85 Y C -0.021 175.787 175.900 -0.152 0.000 1.190 85 Y CA -0.026 57.981 58.100 -0.155 0.000 1.224 85 Y CB 1.643 40.009 38.460 -0.157 0.000 1.200 85 Y HN 0.897 nan 8.280 nan 0.000 0.421 86 G N 1.306 109.833 108.800 -0.455 0.000 2.684 86 G HA2 0.446 4.406 3.960 -0.000 0.000 0.290 86 G HA3 0.446 4.406 3.960 -0.000 0.000 0.290 86 G C -1.588 173.138 174.900 -0.291 0.000 1.425 86 G CA -0.971 43.954 45.100 -0.292 0.000 0.822 86 G HN 0.346 nan 8.290 nan 0.000 0.482 87 S N 0.732 116.337 115.700 -0.160 0.000 2.465 87 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 87 S C 0.473 175.081 174.600 0.014 0.000 1.201 87 S CA -0.891 57.245 58.200 -0.106 0.000 1.053 87 S CB -0.110 63.075 63.200 -0.025 0.000 0.953 87 S HN 0.686 nan 8.310 nan 0.000 0.488 88 N N 3.594 122.233 118.700 -0.102 0.000 2.495 88 N HA 0.396 5.136 4.740 -0.000 0.000 0.280 88 N C -0.617 175.048 175.510 0.258 0.000 1.168 88 N CA -0.350 52.639 53.050 -0.102 0.000 0.978 88 N CB 0.824 39.075 38.487 -0.393 0.000 1.191 88 N HN 0.617 nan 8.380 nan 0.000 0.497 89 Y N -2.638 117.647 120.300 -0.026 0.000 2.818 89 Y HA 0.558 5.108 4.550 -0.000 0.000 0.322 89 Y C -0.569 175.300 175.900 -0.051 0.000 1.323 89 Y CA -0.965 57.242 58.100 0.179 0.000 1.090 89 Y CB 0.620 39.222 38.460 0.237 0.000 1.328 89 Y HN 0.362 nan 8.280 nan 0.000 0.482 90 Y N -1.063 119.471 120.300 0.389 0.000 3.012 90 Y HA 0.303 4.853 4.550 -0.000 0.000 0.236 90 Y C 0.437 176.566 175.900 0.381 0.000 1.017 90 Y CA -0.612 57.651 58.100 0.271 0.000 1.364 90 Y CB -0.429 38.198 38.460 0.278 0.000 1.491 90 Y HN 0.300 nan 8.280 nan 0.000 0.435 91 V N 5.187 125.416 119.914 0.525 0.000 2.536 91 V HA -0.090 4.030 4.120 -0.000 0.000 0.287 91 V C -0.203 176.098 176.094 0.345 0.000 0.979 91 V CA 0.968 63.473 62.300 0.342 0.000 1.161 91 V CB -1.298 30.647 31.823 0.204 0.000 0.915 91 V HN 0.738 nan 8.190 nan 0.000 0.467 92 N N 1.976 120.855 118.700 0.297 0.000 2.861 92 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 92 N C -0.280 175.440 175.510 0.350 0.000 1.117 92 N CA 0.824 53.996 53.050 0.203 0.000 0.703 92 N CB -1.695 36.818 38.487 0.043 0.000 1.052 92 N HN 0.687 nan 8.380 nan 0.000 0.555 93 c N 2.970 121.807 118.600 0.396 0.000 2.200 93 c HA 0.540 5.110 4.570 -0.000 0.000 0.328 93 c C 0.077 174.354 174.090 0.312 0.000 1.148 93 c CA -0.579 55.876 56.329 0.209 0.000 1.624 93 c CB -1.676 40.783 42.510 -0.085 0.000 2.167 93 c HN 0.313 nan 8.230 nan 0.000 0.484 94 Y N 2.514 122.731 120.300 -0.138 0.000 2.587 94 Y HA 0.817 5.367 4.550 0.000 0.000 0.337 94 Y C -0.581 174.874 175.900 -0.741 0.000 1.065 94 Y CA -2.666 55.419 58.100 -0.026 0.000 1.126 94 Y CB 0.193 38.793 38.460 0.234 0.000 1.279 94 Y HN 0.462 nan 8.280 nan 0.000 0.489 95 F N 0.079 119.672 119.950 -0.596 0.000 2.875 95 F HA 0.365 4.892 4.527 -0.000 0.000 0.334 95 F C 0.432 175.455 175.800 -1.295 0.000 1.228 95 F CA 0.307 57.581 58.000 -1.211 0.000 1.094 95 F CB 0.452 38.511 39.000 -1.567 0.000 1.239 95 F HN 0.729 nan 8.300 nan 0.000 0.509 96 S N -1.417 114.119 115.700 -0.273 0.000 3.813 96 S HA 0.376 4.846 4.470 -0.000 0.000 0.309 96 S C 0.775 175.642 174.600 0.445 0.000 1.136 96 S CA 0.333 58.571 58.200 0.063 0.000 1.190 96 S CB 0.751 64.135 63.200 0.307 0.000 1.582 96 S HN -0.074 nan 8.310 nan 0.000 0.647 97 S N 0.130 116.048 115.700 0.364 0.000 2.566 97 S HA 0.312 4.782 4.470 -0.000 0.000 0.234 97 S C 0.573 175.349 174.600 0.294 0.000 1.075 97 S CA 0.082 58.485 58.200 0.338 0.000 0.926 97 S CB -0.722 62.621 63.200 0.238 0.000 0.811 97 S HN 0.777 nan 8.310 nan 0.000 0.518 98 K N 2.552 123.095 120.400 0.238 0.000 2.451 98 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 98 K C 0.139 176.872 176.600 0.222 0.000 1.020 98 K CA 0.569 56.963 56.287 0.178 0.000 1.008 98 K CB 0.575 33.143 32.500 0.113 0.000 0.917 98 K HN 0.317 nan 8.250 nan 0.000 0.478 99 D N 2.693 123.178 120.400 0.141 0.000 2.137 99 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 99 D C -0.012 176.320 176.300 0.054 0.000 0.970 99 D CA 1.091 55.128 54.000 0.061 0.000 0.837 99 D CB -0.152 40.661 40.800 0.021 0.000 0.981 99 D HN 0.493 nan 8.370 nan 0.000 0.475 100 N N -0.271 118.476 118.700 0.079 0.000 2.706 100 N HA 0.434 5.174 4.740 -0.000 0.000 0.240 100 N C -1.835 173.733 175.510 0.097 0.000 1.039 100 N CA -0.304 52.805 53.050 0.098 0.000 0.888 100 N CB 1.075 39.602 38.487 0.067 0.000 1.128 100 N HN -0.148 nan 8.380 nan 0.000 0.512 101 V N 2.432 122.429 119.914 0.138 0.000 2.971 101 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 101 V C -1.093 174.994 176.094 -0.012 0.000 1.130 101 V CA -0.768 61.529 62.300 -0.005 0.000 0.964 101 V CB 2.196 33.938 31.823 -0.136 0.000 1.029 101 V HN 0.524 nan 8.190 nan 0.000 0.427 102 W N 2.706 123.786 121.300 -0.368 0.000 2.497 102 W HA 0.664 5.324 4.660 0.000 0.000 0.359 102 W C -0.579 175.513 176.519 -0.712 0.000 1.131 102 W CA -0.338 56.837 57.345 -0.284 0.000 1.280 102 W CB 1.602 31.035 29.460 -0.045 0.000 1.319 102 W HN 0.658 nan 8.180 nan 0.000 0.626 103 W N -0.219 120.618 121.300 -0.772 0.000 4.559 103 W HA 0.289 4.949 4.660 0.000 0.000 0.172 103 W C 0.206 176.060 176.519 -1.108 0.000 3.305 103 W CA 0.748 57.654 57.345 -0.731 0.000 1.529 103 W CB -0.549 28.675 29.460 -0.393 0.000 1.951 103 W HN 0.400 nan 8.180 nan 0.000 0.514 104 H N -0.979 117.758 119.070 -0.555 0.000 2.940 104 H HA 0.005 4.561 4.556 -0.000 0.000 0.222 104 H C 0.859 176.131 175.328 -0.093 0.000 1.121 104 H CA 0.666 56.507 56.048 -0.346 0.000 1.782 104 H CB -0.715 28.743 29.762 -0.507 0.000 1.629 104 H HN 0.928 nan 8.280 nan 0.000 0.403 105 G N 2.274 110.823 108.800 -0.418 0.000 2.280 105 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.282 105 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.282 105 G C 0.072 174.977 174.900 0.010 0.000 1.000 105 G CA 1.553 46.600 45.100 -0.088 0.000 0.751 105 G HN 0.640 nan 8.290 nan 0.000 0.515 106 K N -1.372 119.024 120.400 -0.006 0.000 2.400 106 K HA 0.812 5.132 4.320 -0.000 0.000 0.246 106 K C -0.488 176.086 176.600 -0.045 0.000 0.995 106 K CA -0.402 55.869 56.287 -0.027 0.000 0.840 106 K CB 2.402 34.811 32.500 -0.151 0.000 1.293 106 K HN 0.115 nan 8.250 nan 0.000 0.445 107 T N -0.092 114.331 114.554 -0.218 0.000 2.907 107 T HA 0.348 4.698 4.350 -0.000 0.000 0.344 107 T C -1.550 172.783 174.700 -0.611 0.000 1.675 107 T CA -0.507 61.262 62.100 -0.551 0.000 1.076 107 T CB 0.569 68.964 68.868 -0.788 0.000 1.483 107 T HN 0.697 nan 8.240 nan 0.000 0.487 108 c N 3.621 121.699 118.600 -0.869 0.000 2.630 108 c HA 1.013 5.583 4.570 -0.000 0.000 0.346 108 c C 0.110 173.792 174.090 -0.680 0.000 1.245 108 c CA -0.553 55.260 56.329 -0.859 0.000 1.804 108 c CB 0.937 42.809 42.510 -1.064 0.000 2.279 108 c HN 1.069 nan 8.230 nan 0.000 0.498 109 M N -0.205 119.086 119.600 -0.515 0.000 3.824 109 M HA 0.570 5.050 4.480 -0.000 0.000 0.386 109 M C -2.205 173.783 176.300 -0.520 0.000 1.714 109 M CA -0.749 54.397 55.300 -0.257 0.000 0.886 109 M CB 1.259 33.752 32.600 -0.179 0.000 2.493 109 M HN 0.516 nan 8.290 nan 0.000 0.492 110 Y N -0.244 120.078 120.300 0.037 0.000 2.479 110 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 110 Y C 0.515 176.411 175.900 -0.007 0.000 1.055 110 Y CA 0.162 58.278 58.100 0.028 0.000 1.023 110 Y CB 1.952 40.458 38.460 0.075 0.000 1.287 110 Y HN 1.188 nan 8.280 nan 0.000 0.447 111 G N 1.096 109.949 108.800 0.087 0.000 2.569 111 G HA2 0.190 4.150 3.960 -0.000 0.000 0.259 111 G HA3 0.190 4.150 3.960 -0.000 0.000 0.259 111 G C 0.502 175.344 174.900 -0.096 0.000 1.263 111 G CA 0.168 45.268 45.100 -0.001 0.000 0.928 111 G HN 2.107 nan 8.290 nan 0.000 0.572 112 G N -0.978 107.761 108.800 -0.103 0.000 2.374 112 G HA2 0.288 4.248 3.960 -0.000 0.000 0.289 112 G HA3 0.288 4.248 3.960 -0.000 0.000 0.289 112 G C 0.124 174.916 174.900 -0.180 0.000 1.004 112 G CA 1.163 46.189 45.100 -0.123 0.000 1.292 112 G HN 2.328 nan 8.290 nan 0.000 0.502 113 I N -2.242 118.203 120.570 -0.209 0.000 2.842 113 I HA 0.890 5.060 4.170 -0.000 0.000 0.297 113 I C -0.326 175.682 176.117 -0.182 0.000 1.380 113 I CA -0.635 60.514 61.300 -0.251 0.000 1.018 113 I CB 2.307 40.033 38.000 -0.456 0.000 1.311 113 I HN 0.584 nan 8.210 nan 0.000 0.439 114 T N 0.094 114.638 114.554 -0.017 0.000 2.889 114 T HA 0.468 4.818 4.350 -0.000 0.000 0.315 114 T C -0.849 173.976 174.700 0.209 0.000 1.291 114 T CA -1.077 61.105 62.100 0.135 0.000 1.028 114 T CB 2.071 70.990 68.868 0.085 0.000 1.235 114 T HN 0.557 nan 8.240 nan 0.000 0.491 115 K N 2.258 122.810 120.400 0.253 0.000 2.436 115 K HA 0.077 4.397 4.320 -0.000 0.000 0.282 115 K C 1.229 177.926 176.600 0.162 0.000 1.044 115 K CA -0.117 56.288 56.287 0.197 0.000 1.028 115 K CB 0.278 32.847 32.500 0.116 0.000 0.919 115 K HN 0.807 nan 8.250 nan 0.000 0.474 116 H N 2.627 121.717 119.070 0.034 0.000 2.353 116 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 116 H C -0.568 174.662 175.328 -0.164 0.000 1.090 116 H CA 1.052 57.057 56.048 -0.072 0.000 1.327 116 H CB 0.484 30.192 29.762 -0.091 0.000 1.383 116 H HN 0.473 nan 8.280 nan 0.000 0.508 117 E N 0.306 120.664 120.200 0.262 0.000 2.585 117 E HA 0.204 4.554 4.350 -0.000 0.000 0.252 117 E C 0.843 177.480 176.600 0.062 0.000 0.981 117 E CA 0.902 57.385 56.400 0.138 0.000 0.943 117 E CB -0.343 29.372 29.700 0.024 0.000 0.923 117 E HN 0.549 nan 8.360 nan 0.000 0.486 118 G N 3.416 112.234 108.800 0.029 0.000 2.395 118 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.292 118 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.292 118 G C 0.544 175.417 174.900 -0.047 0.000 0.953 118 G CA 0.935 46.023 45.100 -0.020 0.000 1.207 118 G HN 0.607 nan 8.290 nan 0.000 0.503 119 N N -1.289 117.367 118.700 -0.073 0.000 2.028 119 N HA 0.053 4.793 4.740 -0.000 0.000 0.230 119 N C 0.718 176.169 175.510 -0.098 0.000 1.354 119 N CA 0.214 53.218 53.050 -0.077 0.000 0.855 119 N CB 0.516 39.000 38.487 -0.004 0.000 1.111 119 N HN 0.695 nan 8.380 nan 0.000 0.480 120 H N -1.054 117.833 119.070 -0.305 0.000 2.490 120 H HA 0.246 4.802 4.556 -0.000 0.000 0.354 120 H C -0.384 174.709 175.328 -0.392 0.000 1.365 120 H CA -0.598 55.253 56.048 -0.329 0.000 1.413 120 H CB 0.689 30.334 29.762 -0.195 0.000 1.631 120 H HN -0.093 nan 8.280 nan 0.000 0.607 121 F N 0.535 120.534 119.950 0.080 0.000 2.380 121 F HA 0.008 4.535 4.527 -0.000 0.000 0.321 121 F C 1.714 177.537 175.800 0.039 0.000 1.103 121 F CA -0.646 57.373 58.000 0.033 0.000 1.067 121 F CB 0.444 39.442 39.000 -0.003 0.000 1.265 121 F HN 0.575 nan 8.300 nan 0.000 0.517 122 D N 0.796 121.334 120.400 0.229 0.000 2.633 122 D HA -0.289 4.351 4.640 -0.000 0.000 0.206 122 D C 0.319 176.685 176.300 0.110 0.000 1.055 122 D CA 1.957 56.038 54.000 0.134 0.000 0.903 122 D CB -0.257 40.613 40.800 0.116 0.000 1.115 122 D HN 0.459 nan 8.370 nan 0.000 0.479 123 N N -0.268 118.493 118.700 0.102 0.000 2.553 123 N HA 0.327 5.067 4.740 -0.000 0.000 0.298 123 N C 0.834 176.384 175.510 0.068 0.000 1.596 123 N CA 0.500 53.594 53.050 0.073 0.000 0.910 123 N CB 1.381 39.897 38.487 0.048 0.000 1.336 123 N HN 0.427 nan 8.380 nan 0.000 0.497 124 G N 1.037 109.895 108.800 0.097 0.000 2.184 124 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 124 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 124 G C 0.133 175.046 174.900 0.021 0.000 0.975 124 G CA -0.268 44.877 45.100 0.075 0.000 0.642 124 G HN 0.407 nan 8.290 nan 0.000 0.536 125 N N 0.120 118.820 118.700 -0.001 0.000 2.292 125 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 125 N C 0.250 175.574 175.510 -0.310 0.000 1.243 125 N CA 0.657 53.630 53.050 -0.128 0.000 0.851 125 N CB 0.629 39.036 38.487 -0.134 0.000 1.093 125 N HN 0.361 nan 8.380 nan 0.000 0.450 126 L N 0.866 121.873 121.223 -0.360 0.000 2.334 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 126 L C 0.359 176.901 176.870 -0.547 0.000 1.013 126 L CA -0.771 53.800 54.840 -0.447 0.000 0.816 126 L CB 1.344 43.262 42.059 -0.234 0.000 1.278 126 L HN 0.435 nan 8.230 nan 0.000 0.431 127 Q N 1.603 121.049 119.800 -0.591 0.000 2.230 127 Q HA 0.423 4.763 4.340 -0.000 0.000 0.248 127 Q C -1.201 174.667 176.000 -0.219 0.000 0.915 127 Q CA -0.191 55.367 55.803 -0.408 0.000 0.900 127 Q CB 1.168 29.725 28.738 -0.301 0.000 1.229 127 Q HN 0.486 nan 8.270 nan 0.000 0.439 128 N N 1.741 120.341 118.700 -0.167 0.000 2.362 128 N HA 0.480 5.220 4.740 -0.000 0.000 0.298 128 N C -1.571 173.864 175.510 -0.125 0.000 1.048 128 N CA -0.354 52.611 53.050 -0.142 0.000 0.858 128 N CB 2.006 40.414 38.487 -0.132 0.000 1.218 128 N HN 0.329 nan 8.380 nan 0.000 0.488 129 V N 2.696 122.521 119.914 -0.149 0.000 2.443 129 V HA 0.246 4.366 4.120 -0.000 0.000 0.293 129 V C 0.044 175.996 176.094 -0.236 0.000 1.021 129 V CA -0.862 61.347 62.300 -0.152 0.000 0.848 129 V CB 1.782 33.534 31.823 -0.119 0.000 0.998 129 V HN 0.483 nan 8.190 nan 0.000 0.424 130 L N 6.674 127.771 121.223 -0.210 0.000 2.456 130 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 130 L C -0.246 176.406 176.870 -0.363 0.000 1.189 130 L CA 0.758 55.440 54.840 -0.263 0.000 0.846 130 L CB 1.119 43.075 42.059 -0.171 0.000 1.111 130 L HN 0.469 nan 8.230 nan 0.000 0.475 131 V N 5.712 125.319 119.914 -0.511 0.000 2.447 131 V HA 0.472 4.592 4.120 -0.000 0.000 0.292 131 V C -0.052 175.866 176.094 -0.293 0.000 1.021 131 V CA -0.735 61.248 62.300 -0.529 0.000 0.850 131 V CB 1.308 32.516 31.823 -1.026 0.000 1.005 131 V HN 0.674 nan 8.190 nan 0.000 0.426 132 R N 3.057 123.465 120.500 -0.153 0.000 2.216 132 R HA 0.556 4.896 4.340 -0.000 0.000 0.332 132 R C -0.716 175.543 176.300 -0.068 0.000 1.056 132 R CA -0.371 55.672 56.100 -0.095 0.000 0.901 132 R CB 1.468 31.781 30.300 0.021 0.000 1.039 132 R HN 0.574 nan 8.270 nan 0.000 0.456 133 V N 4.716 124.550 119.914 -0.133 0.000 2.465 133 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 133 V C -0.623 175.307 176.094 -0.272 0.000 1.045 133 V CA -0.631 61.611 62.300 -0.096 0.000 0.938 133 V CB 0.674 32.492 31.823 -0.009 0.000 0.986 133 V HN 0.530 nan 8.190 nan 0.000 0.467 134 Y N 2.119 122.310 120.300 -0.182 0.000 2.328 134 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 134 Y C 0.418 176.296 175.900 -0.036 0.000 0.960 134 Y CA -1.119 56.951 58.100 -0.049 0.000 1.134 134 Y CB 1.241 39.767 38.460 0.110 0.000 1.166 134 Y HN 0.625 nan 8.280 nan 0.000 0.464 135 E N 3.641 123.898 120.200 0.096 0.000 2.113 135 E HA 0.230 4.580 4.350 -0.000 0.000 0.273 135 E C -0.438 176.225 176.600 0.106 0.000 0.924 135 E CA -0.613 55.848 56.400 0.101 0.000 0.764 135 E CB 0.698 30.457 29.700 0.099 0.000 1.104 135 E HN 0.586 nan 8.360 nan 0.000 0.406 136 N N 3.476 122.241 118.700 0.107 0.000 2.721 136 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 136 N C -0.763 174.802 175.510 0.093 0.000 1.072 136 N CA 1.249 54.350 53.050 0.085 0.000 0.710 136 N CB -0.767 37.760 38.487 0.066 0.000 0.993 136 N HN 0.764 nan 8.380 nan 0.000 0.547 137 K N -2.330 118.156 120.400 0.143 0.000 3.251 137 K HA -0.212 4.108 4.320 -0.000 0.000 0.282 137 K C -0.440 176.283 176.600 0.206 0.000 1.201 137 K CA 0.961 57.358 56.287 0.183 0.000 0.827 137 K CB -0.693 31.863 32.500 0.092 0.000 1.286 137 K HN 0.454 nan 8.250 nan 0.000 0.503 138 R N 0.598 121.194 120.500 0.160 0.000 2.686 138 R HA 0.225 4.565 4.340 -0.000 0.000 0.283 138 R C -0.551 175.659 176.300 -0.151 0.000 0.978 138 R CA -0.832 55.291 56.100 0.039 0.000 0.897 138 R CB 1.338 31.649 30.300 0.018 0.000 1.192 138 R HN 0.154 nan 8.270 nan 0.000 0.457 139 N N 1.961 120.502 118.700 -0.265 0.000 2.605 139 N HA -0.040 4.700 4.740 -0.000 0.000 0.258 139 N C 0.800 176.159 175.510 -0.252 0.000 1.156 139 N CA -0.080 52.674 53.050 -0.493 0.000 1.008 139 N CB 0.699 38.883 38.487 -0.506 0.000 1.354 139 N HN 0.629 nan 8.380 nan 0.000 0.509 140 T N 1.114 115.547 114.554 -0.201 0.000 2.770 140 T HA -0.011 4.339 4.350 -0.000 0.000 0.258 140 T C 0.734 175.389 174.700 -0.075 0.000 1.039 140 T CA 0.501 62.544 62.100 -0.097 0.000 1.143 140 T CB 0.099 68.937 68.868 -0.051 0.000 0.866 140 T HN 0.350 nan 8.240 nan 0.000 0.428 141 I N 0.779 121.306 120.570 -0.071 0.000 2.608 141 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 141 I C -1.715 174.422 176.117 0.033 0.000 1.049 141 I CA -1.282 60.015 61.300 -0.004 0.000 1.063 141 I CB 2.342 40.346 38.000 0.007 0.000 1.248 141 I HN 0.218 nan 8.210 nan 0.000 0.424 142 S N 7.148 122.907 115.700 0.098 0.000 2.619 142 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 142 S C -0.816 173.911 174.600 0.212 0.000 1.150 142 S CA -0.537 57.739 58.200 0.126 0.000 0.978 142 S CB 0.933 64.121 63.200 -0.021 0.000 1.041 142 S HN 0.624 nan 8.310 nan 0.000 0.485 143 F N 0.605 120.461 119.950 -0.157 0.000 3.012 143 F HA 0.906 5.433 4.527 -0.000 0.000 0.346 143 F C -0.553 175.095 175.800 -0.252 0.000 1.239 143 F CA -1.264 56.592 58.000 -0.241 0.000 1.028 143 F CB 0.981 39.703 39.000 -0.463 0.000 1.497 143 F HN 0.400 nan 8.300 nan 0.000 0.521 144 E N 0.000 119.969 120.200 -0.386 0.000 2.433 144 E HA 0.608 4.958 4.350 -0.000 0.000 0.278 144 E C -1.711 174.688 176.600 -0.335 0.000 0.976 144 E CA -1.200 54.955 56.400 -0.409 0.000 0.793 144 E CB 3.318 32.883 29.700 -0.224 0.000 1.311 144 E HN 0.658 nan 8.360 nan 0.000 0.460 145 V N -1.741 118.009 119.914 -0.273 0.000 3.001 145 V HA 0.628 4.748 4.120 -0.000 0.000 0.314 145 V C -1.019 174.989 176.094 -0.144 0.000 1.099 145 V CA -0.818 61.375 62.300 -0.179 0.000 0.989 145 V CB 1.841 33.568 31.823 -0.160 0.000 1.040 145 V HN 0.614 nan 8.190 nan 0.000 0.434 146 Q N 0.834 120.562 119.800 -0.120 0.000 2.375 146 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 146 Q C -0.859 175.051 176.000 -0.150 0.000 1.074 146 Q CA -0.505 55.218 55.803 -0.132 0.000 0.808 146 Q CB 2.494 31.164 28.738 -0.114 0.000 1.327 146 Q HN 0.986 nan 8.270 nan 0.000 0.441 147 T N -0.642 113.822 114.554 -0.150 0.000 2.816 147 T HA 0.213 4.563 4.350 -0.000 0.000 0.299 147 T C -0.829 173.824 174.700 -0.078 0.000 1.230 147 T CA -0.479 61.529 62.100 -0.155 0.000 1.007 147 T CB 1.225 70.011 68.868 -0.137 0.000 1.289 147 T HN 0.745 nan 8.240 nan 0.000 0.508 148 D N 0.322 120.673 120.400 -0.081 0.000 2.389 148 D HA 0.138 4.778 4.640 -0.000 0.000 0.206 148 D C 0.167 176.487 176.300 0.033 0.000 1.055 148 D CA 0.046 54.048 54.000 0.003 0.000 0.856 148 D CB 0.206 40.861 40.800 -0.241 0.000 0.957 148 D HN 0.219 nan 8.370 nan 0.000 0.509 149 K N 0.873 121.245 120.400 -0.046 0.000 2.202 149 K HA 0.180 4.500 4.320 -0.000 0.000 0.264 149 K C 0.643 177.176 176.600 -0.112 0.000 1.010 149 K CA -0.264 55.958 56.287 -0.109 0.000 0.940 149 K CB 1.657 34.107 32.500 -0.084 0.000 0.983 149 K HN -0.001 nan 8.250 nan 0.000 0.475 150 K N -0.149 120.078 120.400 -0.288 0.000 2.354 150 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 150 K C -0.250 176.292 176.600 -0.096 0.000 1.038 150 K CA 0.105 56.185 56.287 -0.345 0.000 1.052 150 K CB 0.571 32.809 32.500 -0.438 0.000 0.861 150 K HN 0.561 nan 8.250 nan 0.000 0.535 151 S N 0.217 115.879 115.700 -0.064 0.000 2.652 151 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 151 S C -1.594 173.001 174.600 -0.008 0.000 1.172 151 S CA -0.772 57.420 58.200 -0.014 0.000 1.009 151 S CB 1.365 64.559 63.200 -0.009 0.000 1.094 151 S HN -0.029 nan 8.310 nan 0.000 0.471 152 V N 3.886 123.800 119.914 0.001 0.000 3.074 152 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 152 V C -0.099 175.989 176.094 -0.009 0.000 1.117 152 V CA -0.320 61.971 62.300 -0.015 0.000 1.014 152 V CB 2.212 34.016 31.823 -0.032 0.000 1.057 152 V HN 1.101 nan 8.190 nan 0.000 0.438 153 T N 2.787 117.329 114.554 -0.020 0.000 2.799 153 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 153 T C 1.319 176.005 174.700 -0.024 0.000 0.947 153 T CA 0.227 62.314 62.100 -0.021 0.000 1.141 153 T CB 0.993 69.843 68.868 -0.030 0.000 0.891 153 T HN 1.383 nan 8.240 nan 0.000 0.533 154 A N 2.768 125.562 122.820 -0.043 0.000 1.940 154 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 154 A C 2.365 179.952 177.584 0.004 0.000 1.190 154 A CA 2.342 54.299 52.037 -0.133 0.000 0.647 154 A CB -1.089 17.766 19.000 -0.242 0.000 0.821 154 A HN 0.977 nan 8.150 nan 0.000 0.457 155 Q N -0.538 119.212 119.800 -0.082 0.000 2.014 155 Q HA -0.307 4.033 4.340 -0.000 0.000 0.207 155 Q C 2.116 178.082 176.000 -0.057 0.000 0.993 155 Q CA 2.385 57.975 55.803 -0.355 0.000 0.850 155 Q CB -0.317 28.009 28.738 -0.686 0.000 0.916 155 Q HN 0.795 nan 8.270 nan 0.000 0.417 156 E N -0.158 120.067 120.200 0.042 0.000 2.086 156 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 156 E C 2.093 178.733 176.600 0.066 0.000 1.027 156 E CA 1.762 58.239 56.400 0.130 0.000 0.830 156 E CB -0.237 29.378 29.700 -0.142 0.000 0.751 156 E HN 0.484 nan 8.360 nan 0.000 0.456 157 L N 0.289 121.563 121.223 0.085 0.000 2.005 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 157 L C 2.510 179.536 176.870 0.260 0.000 1.072 157 L CA 1.691 56.621 54.840 0.149 0.000 0.744 157 L CB -0.599 41.618 42.059 0.262 0.000 0.895 157 L HN 0.297 nan 8.230 nan 0.000 0.433 158 D N 0.369 121.020 120.400 0.419 0.000 2.126 158 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 158 D C 2.019 178.579 176.300 0.434 0.000 1.001 158 D CA 1.656 55.948 54.000 0.486 0.000 0.841 158 D CB 0.101 41.289 40.800 0.647 0.000 0.949 158 D HN 0.041 nan 8.370 nan 0.000 0.446 159 I N 0.972 121.801 120.570 0.433 0.000 2.113 159 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 159 I C 2.338 178.746 176.117 0.485 0.000 1.064 159 I CA 1.431 63.061 61.300 0.550 0.000 1.320 159 I CB -0.939 37.308 38.000 0.410 0.000 1.028 159 I HN 0.144 nan 8.210 nan 0.000 0.406 160 K N 0.135 120.745 120.400 0.350 0.000 2.063 160 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 160 K C 2.137 178.924 176.600 0.312 0.000 1.048 160 K CA 1.629 58.083 56.287 0.278 0.000 0.928 160 K CB -0.323 32.245 32.500 0.113 0.000 0.713 160 K HN 0.380 nan 8.250 nan 0.000 0.442 161 A N 1.805 124.797 122.820 0.286 0.000 1.834 161 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 161 A C 2.098 179.898 177.584 0.360 0.000 1.203 161 A CA 1.635 53.866 52.037 0.324 0.000 0.621 161 A CB -0.666 18.449 19.000 0.192 0.000 0.841 161 A HN 0.225 nan 8.150 nan 0.000 0.446 162 R N -0.693 119.981 120.500 0.290 0.000 2.112 162 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 162 R C 2.259 178.711 176.300 0.253 0.000 1.137 162 R CA 1.979 58.197 56.100 0.197 0.000 0.944 162 R CB -0.704 29.671 30.300 0.126 0.000 0.857 162 R HN 0.765 nan 8.270 nan 0.000 0.435 163 N N 0.058 118.984 118.700 0.376 0.000 2.091 163 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 163 N C 1.526 177.200 175.510 0.273 0.000 1.021 163 N CA 1.605 54.866 53.050 0.352 0.000 0.862 163 N CB -0.227 38.495 38.487 0.393 0.000 1.018 163 N HN 0.175 nan 8.380 nan 0.000 0.429 164 F N 0.189 120.212 119.950 0.121 0.000 2.060 164 F HA -0.025 4.502 4.527 0.000 0.000 0.295 164 F C 1.847 177.575 175.800 -0.119 0.000 1.120 164 F CA 0.843 58.836 58.000 -0.012 0.000 1.205 164 F CB -0.557 38.395 39.000 -0.080 0.000 0.986 164 F HN 0.020 nan 8.300 nan 0.000 0.470 165 L N 0.237 121.493 121.223 0.055 0.000 2.064 165 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 165 L C 2.285 179.080 176.870 -0.125 0.000 1.077 165 L CA 1.470 56.244 54.840 -0.111 0.000 0.766 165 L CB -1.539 40.456 42.059 -0.108 0.000 0.890 165 L HN 0.157 nan 8.230 nan 0.000 0.435 166 I N -0.057 120.485 120.570 -0.047 0.000 2.045 166 I HA -0.278 3.892 4.170 -0.000 0.000 0.233 166 I C 1.980 178.068 176.117 -0.048 0.000 1.048 166 I CA 1.285 62.585 61.300 0.000 0.000 1.313 166 I CB -1.085 36.989 38.000 0.122 0.000 1.043 166 I HN 0.272 nan 8.210 nan 0.000 0.393 167 N N 0.578 119.243 118.700 -0.058 0.000 2.586 167 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 167 N C 1.095 176.441 175.510 -0.274 0.000 1.085 167 N CA 1.000 53.969 53.050 -0.136 0.000 0.921 167 N CB -0.056 38.363 38.487 -0.113 0.000 0.954 167 N HN 0.466 nan 8.380 nan 0.000 0.448 168 K N -1.596 118.594 120.400 -0.350 0.000 2.590 168 K HA 0.203 4.523 4.320 -0.000 0.000 0.218 168 K C 0.226 176.686 176.600 -0.232 0.000 1.536 168 K CA 0.029 56.085 56.287 -0.385 0.000 1.013 168 K CB 1.187 33.252 32.500 -0.724 0.000 1.265 168 K HN -0.078 nan 8.250 nan 0.000 0.603 169 K N 1.339 121.637 120.400 -0.171 0.000 2.734 169 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 169 K C -0.773 175.852 176.600 0.041 0.000 1.120 169 K CA -0.127 56.129 56.287 -0.052 0.000 1.067 169 K CB 0.439 32.915 32.500 -0.040 0.000 0.771 169 K HN 0.052 nan 8.250 nan 0.000 0.481 170 N N 1.494 120.194 118.700 -0.001 0.000 2.698 170 N HA -0.221 4.519 4.740 -0.000 0.000 0.258 170 N C 0.798 176.359 175.510 0.085 0.000 0.978 170 N CA 0.410 53.482 53.050 0.036 0.000 0.777 170 N CB -1.018 37.483 38.487 0.022 0.000 0.907 170 N HN 0.263 nan 8.380 nan 0.000 0.543 171 L N -1.196 120.006 121.223 -0.035 0.000 2.191 171 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 171 L C -0.177 176.479 176.870 -0.356 0.000 1.103 171 L CA 1.669 56.359 54.840 -0.251 0.000 0.769 171 L CB 0.043 41.746 42.059 -0.594 0.000 0.908 171 L HN 0.379 nan 8.230 nan 0.000 0.438 172 Y N -0.895 119.458 120.300 0.087 0.000 2.441 172 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 172 Y C -0.284 175.666 175.900 0.084 0.000 1.061 172 Y CA -1.097 57.039 58.100 0.061 0.000 1.032 172 Y CB 1.398 39.874 38.460 0.027 0.000 1.266 172 Y HN -0.089 nan 8.280 nan 0.000 0.441 173 E N 1.782 122.130 120.200 0.247 0.000 2.312 173 E HA 0.206 4.556 4.350 -0.000 0.000 0.267 173 E C -0.163 176.575 176.600 0.230 0.000 0.894 173 E CA -0.821 55.705 56.400 0.209 0.000 0.773 173 E CB 1.940 31.730 29.700 0.151 0.000 1.241 173 E HN 0.698 nan 8.360 nan 0.000 0.432 174 F N 2.676 122.683 119.950 0.095 0.000 2.214 174 F HA -0.305 4.222 4.527 -0.000 0.000 0.302 174 F C 0.964 176.808 175.800 0.073 0.000 1.063 174 F CA 2.155 60.205 58.000 0.082 0.000 1.319 174 F CB 0.195 39.233 39.000 0.064 0.000 1.046 174 F HN 0.447 nan 8.300 nan 0.000 0.505 175 N N -1.716 117.079 118.700 0.158 0.000 2.348 175 N HA 0.172 4.912 4.740 -0.000 0.000 0.183 175 N C 0.309 175.837 175.510 0.030 0.000 1.094 175 N CA 0.514 53.582 53.050 0.029 0.000 0.885 175 N CB 0.918 39.471 38.487 0.109 0.000 1.065 175 N HN 0.215 nan 8.380 nan 0.000 0.472 176 S N -1.736 114.015 115.700 0.085 0.000 2.928 176 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 176 S C -1.959 172.722 174.600 0.134 0.000 1.251 176 S CA -0.623 57.644 58.200 0.112 0.000 1.189 176 S CB 0.267 63.519 63.200 0.087 0.000 1.392 176 S HN -0.059 nan 8.310 nan 0.000 0.485 177 S N 0.713 116.487 115.700 0.123 0.000 2.546 177 S HA 0.640 5.110 4.470 -0.000 0.000 0.272 177 S C -2.546 172.070 174.600 0.027 0.000 1.140 177 S CA -1.205 57.069 58.200 0.124 0.000 0.920 177 S CB 1.617 64.954 63.200 0.227 0.000 1.083 177 S HN 0.401 nan 8.310 nan 0.000 0.476 178 P HA -0.003 nan 4.420 nan 0.000 0.226 178 P C -0.748 176.281 177.300 -0.452 0.000 1.146 178 P CA 1.231 64.118 63.100 -0.355 0.000 0.773 178 P CB -0.128 31.188 31.700 -0.639 0.000 0.772 179 Y N -1.575 118.722 120.300 -0.005 0.000 2.457 179 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 179 Y C 1.770 177.683 175.900 0.022 0.000 1.119 179 Y CA -0.757 57.340 58.100 -0.005 0.000 1.143 179 Y CB 0.990 39.430 38.460 -0.033 0.000 1.230 179 Y HN -0.312 nan 8.280 nan 0.000 0.469 180 E N 0.610 120.918 120.200 0.181 0.000 2.201 180 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 180 E C 0.030 176.712 176.600 0.136 0.000 0.957 180 E CA 0.943 57.418 56.400 0.125 0.000 0.858 180 E CB 0.371 30.126 29.700 0.092 0.000 0.816 180 E HN 0.714 nan 8.360 nan 0.000 0.475 181 T N -3.140 111.497 114.554 0.138 0.000 2.843 181 T HA 0.798 5.148 4.350 -0.000 0.000 0.302 181 T C -0.154 174.592 174.700 0.077 0.000 1.232 181 T CA -0.523 61.654 62.100 0.128 0.000 1.009 181 T CB 1.752 70.695 68.868 0.126 0.000 1.254 181 T HN 0.235 nan 8.240 nan 0.000 0.504 182 G N 0.755 109.607 108.800 0.086 0.000 2.498 182 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 182 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 182 G C -1.858 173.095 174.900 0.089 0.000 1.577 182 G CA -0.726 44.349 45.100 -0.041 0.000 0.868 182 G HN 1.461 nan 8.290 nan 0.000 0.599 183 Y N 0.049 120.394 120.300 0.075 0.000 2.504 183 Y HA 0.805 5.355 4.550 -0.000 0.000 0.344 183 Y C -1.007 174.981 175.900 0.146 0.000 1.023 183 Y CA -1.976 56.233 58.100 0.182 0.000 1.020 183 Y CB 1.825 40.370 38.460 0.142 0.000 1.282 183 Y HN 0.646 nan 8.280 nan 0.000 0.454 184 I N 4.811 125.598 120.570 0.363 0.000 2.328 184 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 184 I C -0.877 175.327 176.117 0.146 0.000 1.012 184 I CA -0.652 60.723 61.300 0.124 0.000 1.195 184 I CB 0.526 38.584 38.000 0.096 0.000 1.350 184 I HN 0.814 nan 8.210 nan 0.000 0.464 185 K N 7.392 127.820 120.400 0.047 0.000 2.159 185 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 185 K C -1.781 174.612 176.600 -0.345 0.000 0.975 185 K CA -0.427 55.872 56.287 0.020 0.000 0.865 185 K CB 1.102 33.724 32.500 0.204 0.000 1.087 185 K HN 0.406 nan 8.250 nan 0.000 0.446 186 F N 3.708 123.370 119.950 -0.479 0.000 2.492 186 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 186 F C 0.148 175.753 175.800 -0.326 0.000 1.079 186 F CA -0.876 56.809 58.000 -0.525 0.000 0.967 186 F CB 1.384 39.839 39.000 -0.910 0.000 1.169 186 F HN 0.235 nan 8.300 nan 0.000 0.472 187 I N 1.918 122.498 120.570 0.017 0.000 2.447 187 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 187 I C -0.688 175.486 176.117 0.096 0.000 1.023 187 I CA -0.598 60.733 61.300 0.051 0.000 1.083 187 I CB 1.846 39.857 38.000 0.018 0.000 1.245 187 I HN 0.573 nan 8.210 nan 0.000 0.434 188 E N 4.350 124.626 120.200 0.126 0.000 2.216 188 E HA 0.188 4.538 4.350 -0.000 0.000 0.279 188 E C 0.660 177.305 176.600 0.076 0.000 0.997 188 E CA -0.284 56.188 56.400 0.119 0.000 0.817 188 E CB 1.652 31.441 29.700 0.149 0.000 1.096 188 E HN 0.578 nan 8.360 nan 0.000 0.393 189 N N 2.807 121.543 118.700 0.061 0.000 2.165 189 N HA -0.350 4.390 4.740 -0.000 0.000 0.198 189 N C 1.495 177.029 175.510 0.040 0.000 0.999 189 N CA 2.141 55.217 53.050 0.044 0.000 0.893 189 N CB 0.001 38.511 38.487 0.039 0.000 1.025 189 N HN 0.479 nan 8.380 nan 0.000 0.456 190 N N -0.874 117.852 118.700 0.045 0.000 2.244 190 N HA -0.022 4.718 4.740 -0.000 0.000 0.183 190 N C 1.154 176.688 175.510 0.040 0.000 1.016 190 N CA 1.834 54.907 53.050 0.038 0.000 0.866 190 N CB -0.338 38.171 38.487 0.036 0.000 0.980 190 N HN 0.307 nan 8.380 nan 0.000 0.430 191 G N -1.130 107.702 108.800 0.052 0.000 2.155 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.130 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.130 191 G C -0.734 174.211 174.900 0.075 0.000 1.027 191 G CA -0.190 44.943 45.100 0.054 0.000 0.705 191 G HN 0.651 nan 8.290 nan 0.000 0.496 192 N N 1.230 119.990 118.700 0.100 0.000 2.455 192 N HA 0.634 5.374 4.740 -0.000 0.000 0.280 192 N C 0.096 175.726 175.510 0.201 0.000 1.055 192 N CA 0.714 53.849 53.050 0.142 0.000 0.961 192 N CB 1.025 39.593 38.487 0.136 0.000 1.121 192 N HN 0.374 nan 8.380 nan 0.000 0.476 193 T N 0.815 115.497 114.554 0.213 0.000 2.879 193 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 193 T C -0.707 174.166 174.700 0.289 0.000 0.993 193 T CA -0.838 61.377 62.100 0.193 0.000 0.975 193 T CB 0.087 69.024 68.868 0.115 0.000 0.981 193 T HN 0.398 nan 8.240 nan 0.000 0.439 194 F N 0.568 120.574 119.950 0.093 0.000 2.613 194 F HA 0.909 5.436 4.527 -0.000 0.000 0.310 194 F C -1.239 174.597 175.800 0.061 0.000 1.085 194 F CA -1.469 56.539 58.000 0.012 0.000 0.945 194 F CB 1.466 40.399 39.000 -0.111 0.000 1.298 194 F HN 0.853 nan 8.300 nan 0.000 0.455 195 W N 1.294 122.586 121.300 -0.013 0.000 2.975 195 W HA 0.752 5.412 4.660 -0.000 0.000 0.342 195 W C -2.697 173.878 176.519 0.093 0.000 1.168 195 W CA -1.859 55.461 57.345 -0.042 0.000 1.141 195 W CB 1.121 30.585 29.460 0.007 0.000 1.445 195 W HN 0.756 nan 8.180 nan 0.000 0.560 196 Y N 1.411 122.024 120.300 0.522 0.000 2.396 196 Y HA 0.089 4.639 4.550 0.000 0.000 0.332 196 Y C 0.260 176.464 175.900 0.507 0.000 1.034 196 Y CA -1.150 57.126 58.100 0.293 0.000 1.057 196 Y CB 2.175 40.797 38.460 0.271 0.000 1.220 196 Y HN 0.326 nan 8.280 nan 0.000 0.440 197 D N 3.029 123.773 120.400 0.573 0.000 2.399 197 D HA 0.093 4.733 4.640 -0.000 0.000 0.241 197 D C 0.229 176.813 176.300 0.475 0.000 1.133 197 D CA 0.306 54.632 54.000 0.544 0.000 0.890 197 D CB 1.301 42.295 40.800 0.324 0.000 1.201 197 D HN 0.680 nan 8.370 nan 0.000 0.432 198 M N 1.688 121.522 119.600 0.390 0.000 2.367 198 M HA 0.136 4.616 4.480 -0.000 0.000 0.256 198 M C 0.194 176.625 176.300 0.218 0.000 1.091 198 M CA 0.092 55.605 55.300 0.355 0.000 1.049 198 M CB 0.452 33.215 32.600 0.271 0.000 1.406 198 M HN 0.148 nan 8.290 nan 0.000 0.498 199 M N 1.134 120.842 119.600 0.179 0.000 2.300 199 M HA 0.454 4.934 4.480 -0.000 0.000 0.348 199 M C -2.367 173.946 176.300 0.022 0.000 1.151 199 M CA -2.179 53.159 55.300 0.062 0.000 1.046 199 M CB 0.477 33.154 32.600 0.128 0.000 1.647 199 M HN -0.301 nan 8.290 nan 0.000 0.451 200 P HA -0.015 nan 4.420 nan 0.000 0.273 200 P C -0.766 176.473 177.300 -0.101 0.000 1.237 200 P CA 0.093 62.915 63.100 -0.462 0.000 0.813 200 P CB 0.400 31.313 31.700 -1.311 0.000 0.930 201 A N 1.742 124.486 122.820 -0.126 0.000 2.316 201 A HA 0.452 4.772 4.320 -0.000 0.000 0.284 201 A C -2.095 175.345 177.584 -0.241 0.000 1.115 201 A CA -1.526 50.341 52.037 -0.283 0.000 0.812 201 A CB -0.508 18.508 19.000 0.026 0.000 1.064 201 A HN 0.406 nan 8.150 nan 0.000 0.489 202 P HA 0.324 nan 4.420 nan 0.000 0.268 202 P C 0.236 177.534 177.300 -0.003 0.000 1.485 202 P CA 0.804 63.832 63.100 -0.119 0.000 1.102 202 P CB 0.302 31.921 31.700 -0.136 0.000 1.501 203 G N 2.605 111.471 108.800 0.109 0.000 2.435 203 G HA2 0.058 4.018 3.960 -0.000 0.000 0.296 203 G HA3 0.058 4.018 3.960 -0.000 0.000 0.296 203 G C -0.152 174.805 174.900 0.096 0.000 1.240 203 G CA -0.219 44.938 45.100 0.096 0.000 0.872 203 G HN 0.306 nan 8.290 nan 0.000 0.480 204 D N -0.251 120.169 120.400 0.034 0.000 2.137 204 D HA 0.052 4.692 4.640 -0.000 0.000 0.202 204 D C 0.980 177.255 176.300 -0.041 0.000 0.970 204 D CA 1.302 55.269 54.000 -0.055 0.000 0.837 204 D CB 0.125 40.903 40.800 -0.036 0.000 0.981 204 D HN 0.400 nan 8.370 nan 0.000 0.475 205 K N -0.744 119.725 120.400 0.115 0.000 2.306 205 K HA 0.367 4.687 4.320 -0.000 0.000 0.236 205 K C -1.264 175.589 176.600 0.422 0.000 1.013 205 K CA -0.915 55.497 56.287 0.208 0.000 0.857 205 K CB 1.143 33.711 32.500 0.113 0.000 1.214 205 K HN 0.038 nan 8.250 nan 0.000 0.449 206 F N 1.664 121.727 119.950 0.188 0.000 2.496 206 F HA 0.202 4.729 4.527 -0.000 0.000 0.341 206 F C -1.021 174.800 175.800 0.035 0.000 1.134 206 F CA -1.648 56.410 58.000 0.096 0.000 0.968 206 F CB 1.243 40.270 39.000 0.045 0.000 1.205 206 F HN 0.609 nan 8.300 nan 0.000 0.436 207 D N 5.132 125.372 120.400 -0.267 0.000 2.344 207 D HA 0.083 4.723 4.640 -0.000 0.000 0.253 207 D C 1.075 176.890 176.300 -0.807 0.000 1.255 207 D CA 0.598 54.374 54.000 -0.374 0.000 0.894 207 D CB 1.025 41.712 40.800 -0.188 0.000 1.067 207 D HN 0.792 nan 8.370 nan 0.000 0.492 208 Q N 2.091 121.416 119.800 -0.792 0.000 1.998 208 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 208 Q C 1.737 177.449 176.000 -0.480 0.000 1.002 208 Q CA 1.982 57.355 55.803 -0.717 0.000 0.858 208 Q CB -0.252 28.334 28.738 -0.253 0.000 0.932 208 Q HN 0.620 nan 8.270 nan 0.000 0.416 209 S N 0.544 115.911 115.700 -0.554 0.000 2.489 209 S HA -0.340 4.130 4.470 -0.000 0.000 0.261 209 S C 1.755 176.188 174.600 -0.279 0.000 1.059 209 S CA 2.106 59.951 58.200 -0.592 0.000 1.372 209 S CB -0.479 62.424 63.200 -0.495 0.000 1.253 209 S HN 0.372 nan 8.310 nan 0.000 0.432 210 K N -0.820 119.452 120.400 -0.212 0.000 2.334 210 K HA -0.250 4.070 4.320 -0.000 0.000 0.204 210 K C 1.928 178.425 176.600 -0.170 0.000 1.043 210 K CA 1.962 58.149 56.287 -0.166 0.000 0.933 210 K CB -0.424 32.015 32.500 -0.103 0.000 0.734 210 K HN 0.693 nan 8.250 nan 0.000 0.479 211 Y N 0.837 120.979 120.300 -0.264 0.000 2.133 211 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 211 Y C 1.718 177.451 175.900 -0.278 0.000 1.134 211 Y CA 1.416 59.415 58.100 -0.168 0.000 1.133 211 Y CB -0.315 38.140 38.460 -0.008 0.000 0.987 211 Y HN -0.027 nan 8.280 nan 0.000 0.502 212 L N 0.151 121.199 121.223 -0.291 0.000 2.362 212 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 212 L C 2.553 178.946 176.870 -0.796 0.000 1.134 212 L CA 1.221 55.825 54.840 -0.394 0.000 0.807 212 L CB -0.514 41.609 42.059 0.108 0.000 0.927 212 L HN 0.368 nan 8.230 nan 0.000 0.447 213 M N 0.646 119.649 119.600 -0.995 0.000 2.435 213 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 213 M C 2.191 178.019 176.300 -0.787 0.000 1.065 213 M CA 1.413 55.919 55.300 -1.322 0.000 1.076 213 M CB -0.092 32.065 32.600 -0.738 0.000 1.403 213 M HN 0.360 nan 8.290 nan 0.000 0.454 214 M N -1.798 117.349 119.600 -0.755 0.000 2.629 214 M HA -0.127 4.353 4.480 -0.000 0.000 0.257 214 M C 0.237 176.166 176.300 -0.619 0.000 1.071 214 M CA 1.471 56.341 55.300 -0.716 0.000 1.077 214 M CB -0.888 31.147 32.600 -0.941 0.000 1.423 214 M HN 0.241 nan 8.290 nan 0.000 0.508 215 Y N 1.497 121.577 120.300 -0.367 0.000 2.524 215 Y HA 0.183 4.733 4.550 0.000 0.000 0.266 215 Y C 1.389 177.238 175.900 -0.084 0.000 1.180 215 Y CA -0.375 57.609 58.100 -0.194 0.000 1.244 215 Y CB -0.350 38.061 38.460 -0.083 0.000 1.125 215 Y HN 0.570 nan 8.280 nan 0.000 0.524 216 N N -0.578 118.117 118.700 -0.010 0.000 2.383 216 N HA -0.099 4.641 4.740 -0.000 0.000 0.192 216 N C 0.552 176.080 175.510 0.029 0.000 1.141 216 N CA 0.500 53.597 53.050 0.078 0.000 0.851 216 N CB -0.021 38.536 38.487 0.116 0.000 0.976 216 N HN 0.227 nan 8.380 nan 0.000 0.465 217 D N -0.025 120.370 120.400 -0.008 0.000 2.328 217 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 217 D C 0.192 176.490 176.300 -0.003 0.000 1.072 217 D CA -0.431 53.554 54.000 -0.025 0.000 0.850 217 D CB -0.693 40.067 40.800 -0.067 0.000 0.922 217 D HN 0.120 nan 8.370 nan 0.000 0.516 218 N N 0.303 119.015 118.700 0.021 0.000 2.685 218 N HA -0.294 4.446 4.740 -0.000 0.000 0.251 218 N C -0.521 174.989 175.510 0.000 0.000 1.020 218 N CA 0.786 53.841 53.050 0.009 0.000 0.762 218 N CB -0.799 37.686 38.487 -0.003 0.000 0.958 218 N HN 0.277 nan 8.380 nan 0.000 0.539 219 K N 0.192 120.583 120.400 -0.015 0.000 2.350 219 K HA 0.231 4.551 4.320 -0.000 0.000 0.279 219 K C -0.169 176.409 176.600 -0.037 0.000 1.027 219 K CA 0.079 56.327 56.287 -0.065 0.000 0.969 219 K CB 0.508 32.905 32.500 -0.171 0.000 0.954 219 K HN 0.223 nan 8.250 nan 0.000 0.474 220 T N 0.507 115.042 114.554 -0.032 0.000 2.940 220 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 220 T C -0.286 174.420 174.700 0.010 0.000 1.045 220 T CA -0.590 61.507 62.100 -0.005 0.000 1.018 220 T CB 1.334 70.210 68.868 0.014 0.000 1.151 220 T HN 0.569 nan 8.240 nan 0.000 0.529 221 V N -2.070 117.862 119.914 0.030 0.000 3.216 221 V HA 0.723 4.843 4.120 -0.000 0.000 0.302 221 V C -1.715 174.411 176.094 0.054 0.000 1.286 221 V CA -1.295 61.042 62.300 0.062 0.000 1.048 221 V CB 1.887 33.768 31.823 0.096 0.000 1.081 221 V HN 0.992 nan 8.190 nan 0.000 0.442 222 D N 1.477 121.915 120.400 0.062 0.000 2.443 222 D HA 0.465 5.105 4.640 -0.000 0.000 0.221 222 D C 1.307 177.646 176.300 0.064 0.000 1.097 222 D CA 0.496 54.527 54.000 0.051 0.000 0.865 222 D CB 1.670 42.496 40.800 0.042 0.000 1.034 222 D HN 0.948 nan 8.370 nan 0.000 0.511 223 S N 4.549 120.292 115.700 0.072 0.000 2.490 223 S HA -0.403 4.067 4.470 -0.000 0.000 0.243 223 S C 1.883 176.526 174.600 0.072 0.000 1.052 223 S CA 1.470 59.719 58.200 0.082 0.000 1.254 223 S CB -0.682 62.597 63.200 0.131 0.000 1.191 223 S HN 0.517 nan 8.310 nan 0.000 0.422 224 K N 1.993 122.455 120.400 0.102 0.000 2.476 224 K HA -0.215 4.105 4.320 -0.000 0.000 0.200 224 K C 1.789 178.413 176.600 0.039 0.000 1.043 224 K CA 2.114 58.445 56.287 0.072 0.000 0.933 224 K CB -0.593 31.968 32.500 0.102 0.000 0.752 224 K HN 0.727 nan 8.250 nan 0.000 0.499 225 S N -2.674 113.051 115.700 0.040 0.000 3.472 225 S HA 0.131 4.601 4.470 -0.000 0.000 0.247 225 S C 0.544 175.162 174.600 0.030 0.000 1.084 225 S CA 0.013 58.231 58.200 0.030 0.000 0.795 225 S CB -0.504 62.717 63.200 0.035 0.000 0.892 225 S HN 0.009 nan 8.310 nan 0.000 0.513 226 V N 4.676 124.620 119.914 0.049 0.000 3.005 226 V HA 0.080 4.200 4.120 -0.000 0.000 0.287 226 V C -0.265 175.846 176.094 0.029 0.000 1.344 226 V CA 0.841 63.180 62.300 0.065 0.000 1.410 226 V CB 0.025 31.916 31.823 0.114 0.000 0.913 226 V HN 0.762 nan 8.190 nan 0.000 0.525 227 K N 6.345 126.752 120.400 0.011 0.000 2.426 227 K HA 0.734 5.054 4.320 -0.000 0.000 0.251 227 K C -1.403 175.124 176.600 -0.121 0.000 0.941 227 K CA -0.981 55.274 56.287 -0.053 0.000 0.808 227 K CB 2.237 34.712 32.500 -0.042 0.000 1.265 227 K HN 0.478 nan 8.250 nan 0.000 0.432 228 I N 1.117 121.555 120.570 -0.220 0.000 2.530 228 I HA 0.311 4.481 4.170 -0.000 0.000 0.297 228 I C -0.630 175.296 176.117 -0.318 0.000 1.011 228 I CA -0.757 60.298 61.300 -0.408 0.000 1.107 228 I CB 2.094 39.792 38.000 -0.502 0.000 1.285 228 I HN 0.603 nan 8.210 nan 0.000 0.436 229 E N 4.581 124.564 120.200 -0.361 0.000 2.246 229 E HA 0.537 4.887 4.350 -0.000 0.000 0.266 229 E C -1.501 174.826 176.600 -0.455 0.000 0.880 229 E CA -0.708 55.492 56.400 -0.333 0.000 0.762 229 E CB 3.042 32.599 29.700 -0.240 0.000 1.180 229 E HN 0.223 nan 8.360 nan 0.000 0.416 230 V N 2.971 122.592 119.914 -0.488 0.000 2.581 230 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 230 V C -0.443 175.216 176.094 -0.725 0.000 1.041 230 V CA -0.793 61.218 62.300 -0.483 0.000 0.907 230 V CB 1.498 33.173 31.823 -0.247 0.000 0.994 230 V HN 0.665 nan 8.190 nan 0.000 0.442 231 H N 5.004 123.766 119.070 -0.514 0.000 2.823 231 H HA 0.620 5.176 4.556 -0.000 0.000 0.332 231 H C -1.010 174.019 175.328 -0.498 0.000 0.980 231 H CA -0.329 55.380 56.048 -0.564 0.000 1.286 231 H CB 1.882 31.129 29.762 -0.857 0.000 1.541 231 H HN 0.462 nan 8.280 nan 0.000 0.521 232 L N 1.719 122.857 121.223 -0.142 0.000 2.301 232 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 232 L C 0.187 177.083 176.870 0.042 0.000 1.016 232 L CA -1.014 53.760 54.840 -0.111 0.000 0.821 232 L CB 2.230 44.110 42.059 -0.298 0.000 1.346 232 L HN 0.553 nan 8.230 nan 0.000 0.429 233 T N -2.947 111.673 114.554 0.111 0.000 3.011 233 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 233 T C -0.338 174.467 174.700 0.176 0.000 0.997 233 T CA -0.685 61.491 62.100 0.126 0.000 1.007 233 T CB 1.335 70.253 68.868 0.084 0.000 1.017 233 T HN 0.462 nan 8.240 nan 0.000 0.443 234 T N 3.541 118.176 114.554 0.135 0.000 2.860 234 T HA 0.334 4.684 4.350 -0.000 0.000 0.299 234 T C 0.786 175.504 174.700 0.029 0.000 1.045 234 T CA -0.752 61.385 62.100 0.061 0.000 1.071 234 T CB 0.577 69.450 68.868 0.009 0.000 0.985 234 T HN 0.459 nan 8.240 nan 0.000 0.537 235 K N 0.000 120.389 120.400 -0.018 0.000 2.780 235 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 235 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 235 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543