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 2c93_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 5.427 125.376 119.914 0.060 0.000 2.481 17 V HA 0.420 4.541 4.120 0.001 0.000 0.286 17 V C 0.826 176.954 176.094 0.057 0.000 1.042 17 V CA -0.348 61.984 62.300 0.054 0.000 0.928 17 V CB 1.298 33.153 31.823 0.054 0.000 0.986 17 V HN 0.863 nan 8.190 nan 0.000 0.462 18 E N 1.586 121.814 120.200 0.047 0.000 2.476 18 E HA -0.192 4.159 4.350 0.001 0.000 0.251 18 E C 0.585 177.215 176.600 0.050 0.000 1.130 18 E CA 0.968 57.395 56.400 0.045 0.000 0.736 18 E CB -1.071 28.660 29.700 0.051 0.000 1.298 18 E HN 0.998 nan 8.360 nan 0.000 0.400 19 G N -0.091 108.734 108.800 0.041 0.000 2.641 19 G HA2 0.672 4.633 3.960 0.001 0.000 0.239 19 G HA3 0.672 4.633 3.960 0.001 0.000 0.239 19 G C 0.011 174.923 174.900 0.021 0.000 1.402 19 G CA 0.378 45.498 45.100 0.033 0.000 1.046 19 G HN 0.340 nan 8.290 nan 0.000 0.565 20 S N -1.398 114.307 115.700 0.009 0.000 2.651 20 S HA 0.487 4.957 4.470 0.001 0.000 0.279 20 S C -1.576 173.021 174.600 -0.006 0.000 1.148 20 S CA -0.824 57.380 58.200 0.006 0.000 0.837 20 S CB 1.915 65.122 63.200 0.012 0.000 1.138 20 S HN 0.337 nan 8.310 nan 0.000 0.478 21 D N 1.818 122.221 120.400 0.005 0.000 2.458 21 D HA 0.472 5.113 4.640 0.001 0.000 0.243 21 D C 0.602 176.916 176.300 0.023 0.000 1.146 21 D CA 0.567 54.575 54.000 0.014 0.000 0.877 21 D CB 0.726 41.556 40.800 0.050 0.000 1.176 21 D HN 0.868 nan 8.370 nan 0.000 0.461 22 A N 3.189 126.020 122.820 0.019 0.000 2.483 22 A HA 0.099 4.419 4.320 0.001 0.000 0.238 22 A C 0.593 178.226 177.584 0.082 0.000 1.070 22 A CA -0.171 51.877 52.037 0.019 0.000 0.770 22 A CB 0.188 19.173 19.000 -0.025 0.000 1.008 22 A HN 0.558 nan 8.150 nan 0.000 0.497 23 E N 0.726 120.919 120.200 -0.012 0.000 2.371 23 E HA 0.220 4.570 4.350 0.001 0.000 0.257 23 E C -0.145 176.380 176.600 -0.125 0.000 1.134 23 E CA -0.584 55.781 56.400 -0.057 0.000 0.919 23 E CB 0.508 30.170 29.700 -0.062 0.000 1.025 23 E HN 0.482 nan 8.360 nan 0.000 0.438 24 I N 1.759 122.212 120.570 -0.196 0.000 2.618 24 I HA -0.026 4.144 4.170 0.001 0.000 0.284 24 I C 1.491 177.551 176.117 -0.094 0.000 1.146 24 I CA 0.986 62.162 61.300 -0.207 0.000 1.425 24 I CB -0.275 37.627 38.000 -0.164 0.000 1.383 24 I HN 0.927 nan 8.210 nan 0.000 0.562 25 G N 5.427 114.199 108.800 -0.048 0.000 2.166 25 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 25 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 25 G C 0.987 175.726 174.900 -0.268 0.000 0.986 25 G CA 0.696 45.723 45.100 -0.123 0.000 0.683 25 G HN 0.643 nan 8.290 nan 0.000 0.527 26 M N -0.174 119.269 119.600 -0.261 0.000 2.319 26 M HA 0.216 4.697 4.480 0.001 0.000 0.265 26 M C 1.433 177.383 176.300 -0.583 0.000 1.068 26 M CA 1.842 56.941 55.300 -0.336 0.000 1.118 26 M CB 0.289 32.752 32.600 -0.229 0.000 1.395 26 M HN 0.303 nan 8.290 nan 0.000 0.435 27 S N 0.431 115.756 115.700 -0.624 0.000 2.235 27 S HA 0.335 4.806 4.470 0.001 0.000 0.152 27 S C -2.074 171.920 174.600 -1.010 0.000 1.649 27 S CA -1.262 56.369 58.200 -0.948 0.000 1.277 27 S CB 0.546 63.437 63.200 -0.515 0.000 1.299 27 S HN 0.206 nan 8.310 nan 0.000 0.388 28 P HA 0.086 nan 4.420 nan 0.000 0.237 28 P C 0.614 177.721 177.300 -0.322 0.000 1.178 28 P CA 0.224 62.987 63.100 -0.562 0.000 0.766 28 P CB -0.329 31.114 31.700 -0.429 0.000 0.876 29 W N -0.805 120.487 121.300 -0.015 0.000 3.290 29 W HA 0.398 5.059 4.660 0.001 0.000 0.287 29 W C 0.598 177.146 176.519 0.048 0.000 1.288 29 W CA -0.605 56.746 57.345 0.010 0.000 1.725 29 W CB -1.395 28.061 29.460 -0.008 0.000 1.103 29 W HN -0.143 nan 8.180 nan 0.000 0.670 30 Q N 2.212 122.040 119.800 0.048 0.000 2.313 30 Q HA 0.341 4.682 4.340 0.001 0.000 0.266 30 Q C -0.784 175.362 176.000 0.243 0.000 0.989 30 Q CA 0.139 56.023 55.803 0.134 0.000 0.890 30 Q CB 1.022 29.726 28.738 -0.057 0.000 1.200 30 Q HN 0.101 nan 8.270 nan 0.000 0.396 31 V N 5.530 125.623 119.914 0.298 0.000 2.680 31 V HA 0.443 4.563 4.120 0.001 0.000 0.309 31 V C -0.333 175.994 176.094 0.388 0.000 1.052 31 V CA -0.882 61.596 62.300 0.298 0.000 0.908 31 V CB 1.896 33.856 31.823 0.229 0.000 1.001 31 V HN 0.941 nan 8.190 nan 0.000 0.431 32 M N 4.609 124.373 119.600 0.274 0.000 2.180 32 M HA 0.504 4.984 4.480 0.001 0.000 0.350 32 M C -1.233 175.161 176.300 0.156 0.000 1.125 32 M CA -0.522 54.886 55.300 0.179 0.000 1.031 32 M CB 1.049 33.538 32.600 -0.185 0.000 1.623 32 M HN 0.561 nan 8.290 nan 0.000 0.451 33 L N 5.878 127.208 121.223 0.178 0.000 2.260 33 L HA 0.421 4.762 4.340 0.001 0.000 0.289 33 L C -1.715 175.267 176.870 0.186 0.000 1.057 33 L CA -0.190 54.742 54.840 0.153 0.000 0.811 33 L CB 0.643 42.769 42.059 0.111 0.000 1.184 33 L HN 0.740 nan 8.230 nan 0.000 0.429 34 F N 5.315 125.261 119.950 -0.007 0.000 2.518 34 F HA 0.426 4.953 4.527 0.001 0.000 0.323 34 F C 0.070 175.858 175.800 -0.021 0.000 1.129 34 F CA -0.772 57.212 58.000 -0.027 0.000 0.920 34 F CB 1.242 40.214 39.000 -0.047 0.000 1.160 34 F HN 0.410 nan 8.300 nan 0.000 0.440 35 R N 4.552 124.770 120.500 -0.470 0.000 2.438 35 R HA 0.171 4.511 4.340 0.001 0.000 0.287 35 R C 0.755 176.810 176.300 -0.408 0.000 1.077 35 R CA -0.059 55.833 56.100 -0.347 0.000 1.034 35 R CB 0.970 31.087 30.300 -0.304 0.000 0.993 35 R HN 0.829 nan 8.270 nan 0.000 0.459 36 K N 2.784 123.092 120.400 -0.153 0.000 2.439 36 K HA 0.043 4.364 4.320 0.001 0.000 0.197 36 K C -1.485 175.063 176.600 -0.086 0.000 1.041 36 K CA -0.018 56.235 56.287 -0.058 0.000 0.970 36 K CB -0.459 32.035 32.500 -0.010 0.000 0.773 36 K HN 0.561 nan 8.250 nan 0.000 0.479 37 P HA -0.135 nan 4.420 nan 0.000 0.270 37 P C -0.825 176.352 177.300 -0.205 0.000 1.216 37 P CA 0.473 63.505 63.100 -0.113 0.000 0.788 37 P CB 0.459 32.105 31.700 -0.090 0.000 0.883 38 Q N 1.202 120.886 119.800 -0.193 0.000 2.344 38 Q HA 0.158 4.499 4.340 0.001 0.000 0.253 38 Q C 0.337 176.059 176.000 -0.463 0.000 1.050 38 Q CA 0.235 55.821 55.803 -0.363 0.000 0.912 38 Q CB 0.292 29.045 28.738 0.026 0.000 1.258 38 Q HN 0.485 nan 8.270 nan 0.000 0.443 39 E N 1.905 121.582 120.200 -0.873 0.000 2.407 39 E HA 0.321 4.672 4.350 0.001 0.000 0.279 39 E C -1.442 174.885 176.600 -0.455 0.000 1.012 39 E CA -1.044 55.078 56.400 -0.464 0.000 0.800 39 E CB 0.890 30.449 29.700 -0.234 0.000 1.276 39 E HN 0.312 nan 8.360 nan 0.000 0.452 40 L N 2.715 123.884 121.223 -0.091 0.000 2.418 40 L HA 0.215 4.556 4.340 0.001 0.000 0.274 40 L C -0.314 176.560 176.870 0.007 0.000 1.135 40 L CA 0.093 54.958 54.840 0.043 0.000 0.870 40 L CB 0.320 42.433 42.059 0.090 0.000 1.154 40 L HN 0.820 nan 8.230 nan 0.000 0.462 41 L N 3.906 125.143 121.223 0.023 0.000 2.262 41 L HA 0.235 4.575 4.340 0.001 0.000 0.197 41 L C 0.466 177.380 176.870 0.072 0.000 1.073 41 L CA 0.278 55.132 54.840 0.024 0.000 0.800 41 L CB 0.151 42.211 42.059 0.000 0.000 0.987 41 L HN 0.645 nan 8.230 nan 0.000 0.470 42 c N -2.025 116.638 118.600 0.105 0.000 3.295 42 c HA 0.595 5.166 4.570 0.001 0.000 0.341 42 c C 0.431 174.637 174.090 0.194 0.000 1.418 42 c CA -1.017 55.387 56.329 0.125 0.000 1.240 42 c CB 1.012 43.555 42.510 0.055 0.000 1.562 42 c HN 0.450 nan 8.230 nan 0.000 0.457 43 G N 0.105 109.028 108.800 0.206 0.000 2.543 43 G HA2 0.865 4.826 3.960 0.001 0.000 0.290 43 G HA3 0.865 4.826 3.960 0.001 0.000 0.290 43 G C -0.545 174.472 174.900 0.196 0.000 1.310 43 G CA 0.445 45.696 45.100 0.250 0.000 1.025 43 G HN 1.809 nan 8.290 nan 0.000 0.502 44 A N -1.494 121.455 122.820 0.215 0.000 2.415 44 A HA 0.751 5.072 4.320 0.001 0.000 0.294 44 A C -0.510 177.209 177.584 0.225 0.000 1.019 44 A CA 0.225 52.382 52.037 0.199 0.000 0.603 44 A CB 0.640 19.750 19.000 0.184 0.000 1.382 44 A HN 2.217 nan 8.150 nan 0.000 0.483 45 S N -0.665 115.169 115.700 0.225 0.000 2.546 45 S HA 0.670 5.141 4.470 0.001 0.000 0.274 45 S C -1.314 173.431 174.600 0.240 0.000 1.121 45 S CA -0.571 57.780 58.200 0.251 0.000 0.887 45 S CB 1.457 64.794 63.200 0.229 0.000 1.094 45 S HN 1.896 nan 8.310 nan 0.000 0.474 46 L N 3.446 124.827 121.223 0.264 0.000 2.283 46 L HA 0.529 4.869 4.340 0.001 0.000 0.287 46 L C 0.610 177.597 176.870 0.195 0.000 1.073 46 L CA -0.342 54.640 54.840 0.237 0.000 0.822 46 L CB 0.341 42.539 42.059 0.231 0.000 1.186 46 L HN 0.855 nan 8.230 nan 0.000 0.436 47 I N 1.104 121.792 120.570 0.195 0.000 4.057 47 I HA 0.389 4.560 4.170 0.001 0.000 0.334 47 I C 0.383 176.598 176.117 0.162 0.000 1.308 47 I CA 0.269 61.654 61.300 0.141 0.000 1.125 47 I CB 0.067 38.146 38.000 0.132 0.000 1.034 47 I HN 0.598 nan 8.210 nan 0.000 0.401 48 S N 0.401 116.252 115.700 0.252 0.000 2.724 48 S HA 0.202 4.673 4.470 0.001 0.000 0.278 48 S C -0.094 174.740 174.600 0.391 0.000 1.190 48 S CA 0.037 58.423 58.200 0.310 0.000 0.860 48 S CB 0.847 64.242 63.200 0.326 0.000 1.206 48 S HN 0.248 nan 8.310 nan 0.000 0.507 49 D N -0.014 120.609 120.400 0.372 0.000 2.312 49 D HA 0.037 4.677 4.640 0.001 0.000 0.211 49 D C 1.175 177.544 176.300 0.114 0.000 0.964 49 D CA 0.663 54.789 54.000 0.209 0.000 0.877 49 D CB -0.178 40.548 40.800 -0.122 0.000 0.924 49 D HN 0.517 nan 8.370 nan 0.000 0.515 50 R N -1.818 118.751 120.500 0.115 0.000 2.549 50 R HA 0.231 4.571 4.340 0.001 0.000 0.344 50 R C -0.861 175.275 176.300 -0.275 0.000 0.979 50 R CA -0.390 55.653 56.100 -0.096 0.000 1.140 50 R CB 0.601 30.785 30.300 -0.194 0.000 1.377 50 R HN 0.058 nan 8.270 nan 0.000 0.541 51 W N 0.162 121.529 121.300 0.111 0.000 2.839 51 W HA 0.477 5.138 4.660 0.001 0.000 0.334 51 W C -0.788 175.806 176.519 0.124 0.000 1.064 51 W CA -0.670 56.741 57.345 0.110 0.000 1.236 51 W CB 1.819 31.331 29.460 0.087 0.000 1.405 51 W HN -0.366 nan 8.180 nan 0.000 0.478 52 V N 4.719 124.850 119.914 0.363 0.000 2.588 52 V HA 0.459 4.579 4.120 0.001 0.000 0.304 52 V C -0.957 175.313 176.094 0.294 0.000 1.042 52 V CA -1.023 61.444 62.300 0.278 0.000 0.877 52 V CB 1.713 33.657 31.823 0.202 0.000 0.996 52 V HN 0.356 nan 8.190 nan 0.000 0.425 53 L N 4.304 125.680 121.223 0.256 0.000 2.325 53 L HA 0.901 5.242 4.340 0.001 0.000 0.278 53 L C -0.023 176.971 176.870 0.207 0.000 1.023 53 L CA 0.915 55.903 54.840 0.247 0.000 0.811 53 L CB 1.917 44.112 42.059 0.228 0.000 1.249 53 L HN 0.855 nan 8.230 nan 0.000 0.431 54 T N 2.585 117.251 114.554 0.186 0.000 2.645 54 T HA 0.792 5.142 4.350 0.001 0.000 0.300 54 T C -1.464 173.281 174.700 0.074 0.000 1.210 54 T CA -0.051 62.123 62.100 0.123 0.000 1.034 54 T CB 1.115 70.038 68.868 0.093 0.000 1.537 54 T HN 0.860 nan 8.240 nan 0.000 0.492 55 A N 0.780 123.588 122.820 -0.020 0.000 2.328 55 A HA 0.705 5.026 4.320 0.001 0.000 0.284 55 A C 1.554 179.005 177.584 -0.222 0.000 1.160 55 A CA 0.296 52.268 52.037 -0.108 0.000 0.818 55 A CB 0.207 19.084 19.000 -0.206 0.000 1.087 55 A HN 1.243 nan 8.150 nan 0.000 0.504 56 A N 1.684 124.331 122.820 -0.287 0.000 1.958 56 A HA -0.246 4.074 4.320 0.001 0.000 0.221 56 A C 1.828 179.162 177.584 -0.417 0.000 1.178 56 A CA 2.099 53.825 52.037 -0.519 0.000 0.642 56 A CB -1.117 17.108 19.000 -1.292 0.000 0.816 56 A HN 1.128 nan 8.150 nan 0.000 0.453 57 H N -2.080 116.845 119.070 -0.241 0.000 2.546 57 H HA -0.035 4.521 4.556 0.001 0.000 0.277 57 H C 1.807 177.149 175.328 0.023 0.000 1.004 57 H CA 1.208 57.269 56.048 0.023 0.000 1.231 57 H CB -0.738 29.125 29.762 0.169 0.000 1.382 57 H HN 0.440 nan 8.280 nan 0.000 0.580 58 c N 1.245 119.628 118.600 -0.363 0.000 2.432 58 c HA 0.172 4.742 4.570 0.001 0.000 0.282 58 c C 1.465 175.518 174.090 -0.063 0.000 1.388 58 c CA -0.040 56.178 56.329 -0.185 0.000 1.777 58 c CB -0.808 41.584 42.510 -0.197 0.000 1.882 58 c HN 0.351 nan 8.230 nan 0.000 0.520 59 L N 0.144 121.329 121.223 -0.064 0.000 2.332 59 L HA 0.434 4.775 4.340 0.001 0.000 0.269 59 L C 0.758 177.614 176.870 -0.024 0.000 1.016 59 L CA -0.206 54.612 54.840 -0.036 0.000 0.809 59 L CB 1.222 43.261 42.059 -0.033 0.000 1.280 59 L HN 0.111 nan 8.230 nan 0.000 0.447 60 T N -3.333 111.196 114.554 -0.043 0.000 2.849 60 T HA 0.236 4.586 4.350 0.001 0.000 0.276 60 T C 0.791 175.462 174.700 -0.048 0.000 0.971 60 T CA -0.574 61.497 62.100 -0.049 0.000 0.949 60 T CB 1.269 70.109 68.868 -0.047 0.000 1.093 60 T HN 0.536 nan 8.240 nan 0.000 0.545 61 E N 0.423 120.587 120.200 -0.060 0.000 2.097 61 E HA -0.131 4.220 4.350 0.001 0.000 0.196 61 E C 1.993 178.570 176.600 -0.039 0.000 1.000 61 E CA 1.548 57.913 56.400 -0.058 0.000 0.804 61 E CB -0.324 29.330 29.700 -0.077 0.000 0.740 61 E HN 0.624 nan 8.360 nan 0.000 0.454 62 N N 0.545 119.223 118.700 -0.037 0.000 2.494 62 N HA -0.095 4.645 4.740 0.001 0.000 0.182 62 N C 0.310 175.805 175.510 -0.024 0.000 1.076 62 N CA 0.452 53.486 53.050 -0.028 0.000 0.908 62 N CB 0.108 38.578 38.487 -0.028 0.000 0.967 62 N HN 0.164 nan 8.380 nan 0.000 0.449 63 D N 0.619 121.002 120.400 -0.029 0.000 2.312 63 D HA 0.061 4.702 4.640 0.001 0.000 0.211 63 D C 0.466 176.751 176.300 -0.026 0.000 0.964 63 D CA 0.722 54.703 54.000 -0.032 0.000 0.877 63 D CB 0.500 41.277 40.800 -0.039 0.000 0.924 63 D HN 0.243 nan 8.370 nan 0.000 0.515 64 L N 0.191 121.409 121.223 -0.009 0.000 2.370 64 L HA 0.496 4.836 4.340 0.001 0.000 0.266 64 L C -0.560 176.339 176.870 0.048 0.000 1.002 64 L CA -0.762 54.087 54.840 0.015 0.000 0.818 64 L CB 2.549 44.614 42.059 0.010 0.000 1.325 64 L HN -0.302 nan 8.230 nan 0.000 0.418 65 L N 2.087 123.372 121.223 0.104 0.000 2.354 65 L HA 0.703 5.044 4.340 0.001 0.000 0.264 65 L C -0.640 176.304 176.870 0.124 0.000 1.008 65 L CA -1.172 53.737 54.840 0.116 0.000 0.819 65 L CB 2.500 44.654 42.059 0.159 0.000 1.339 65 L HN 0.353 nan 8.230 nan 0.000 0.420 66 V N -0.359 119.607 119.914 0.086 0.000 2.435 66 V HA 0.621 4.741 4.120 0.001 0.000 0.290 66 V C -0.479 175.649 176.094 0.055 0.000 1.030 66 V CA -0.695 61.658 62.300 0.088 0.000 0.881 66 V CB 1.377 33.255 31.823 0.092 0.000 0.983 66 V HN 0.745 nan 8.190 nan 0.000 0.445 67 R N 5.137 125.657 120.500 0.033 0.000 2.310 67 R HA 0.750 5.091 4.340 0.001 0.000 0.324 67 R C -1.083 175.238 176.300 0.035 0.000 0.955 67 R CA -0.476 55.610 56.100 -0.024 0.000 0.830 67 R CB 1.807 32.006 30.300 -0.169 0.000 1.154 67 R HN 0.760 nan 8.270 nan 0.000 0.458 68 I N 0.584 121.190 120.570 0.060 0.000 2.562 68 I HA 0.447 4.618 4.170 0.001 0.000 0.301 68 I C 1.049 177.223 176.117 0.095 0.000 1.003 68 I CA -0.430 60.937 61.300 0.111 0.000 1.127 68 I CB 2.096 40.175 38.000 0.131 0.000 1.304 68 I HN 0.864 nan 8.210 nan 0.000 0.446 69 G N 2.992 111.868 108.800 0.126 0.000 2.132 69 G HA2 -0.215 3.745 3.960 0.001 0.000 0.234 69 G HA3 -0.215 3.745 3.960 0.001 0.000 0.234 69 G C 0.057 175.010 174.900 0.088 0.000 0.989 69 G CA -0.358 44.814 45.100 0.120 0.000 0.676 69 G HN 0.566 nan 8.290 nan 0.000 0.522 70 K N -1.241 119.251 120.400 0.153 0.000 2.087 70 K HA 0.615 4.936 4.320 0.001 0.000 0.255 70 K C 0.736 177.562 176.600 0.376 0.000 0.988 70 K CA -0.402 55.988 56.287 0.171 0.000 0.915 70 K CB 1.260 33.790 32.500 0.050 0.000 1.043 70 K HN 0.304 nan 8.250 nan 0.000 0.457 71 H N -0.355 118.829 119.070 0.189 0.000 2.067 71 H HA 0.130 4.686 4.556 0.001 0.000 0.220 71 H C 0.131 175.659 175.328 0.333 0.000 0.883 71 H CA 0.263 56.443 56.048 0.219 0.000 1.042 71 H CB 0.318 30.104 29.762 0.041 0.000 1.305 71 H HN 0.458 nan 8.280 nan 0.000 0.430 72 S N 0.752 116.504 115.700 0.087 0.000 2.549 72 S HA 0.075 4.546 4.470 0.001 0.000 0.283 72 S C 1.478 176.021 174.600 -0.096 0.000 1.320 72 S CA -0.138 58.056 58.200 -0.011 0.000 1.058 72 S CB 0.762 63.949 63.200 -0.022 0.000 0.882 72 S HN 0.548 nan 8.310 nan 0.000 0.498 73 R N 2.036 122.467 120.500 -0.116 0.000 2.061 73 R HA -0.078 4.262 4.340 0.001 0.000 0.230 73 R C 2.128 178.244 176.300 -0.306 0.000 1.140 73 R CA 2.254 58.113 56.100 -0.403 0.000 0.940 73 R CB -0.802 29.442 30.300 -0.093 0.000 0.839 73 R HN 0.855 nan 8.270 nan 0.000 0.429 74 T N -1.738 112.733 114.554 -0.138 0.000 3.037 74 T HA 0.060 4.411 4.350 0.001 0.000 0.252 74 T C 0.979 175.634 174.700 -0.074 0.000 1.073 74 T CA -0.238 61.814 62.100 -0.080 0.000 1.091 74 T CB -0.108 68.745 68.868 -0.024 0.000 0.935 74 T HN 0.238 nan 8.240 nan 0.000 0.488 75 R N 0.067 120.520 120.500 -0.080 0.000 2.539 75 R HA 0.351 4.692 4.340 0.001 0.000 0.275 75 R C 0.052 176.317 176.300 -0.059 0.000 1.077 75 R CA -0.770 55.300 56.100 -0.049 0.000 1.097 75 R CB 0.261 30.534 30.300 -0.045 0.000 1.018 75 R HN 0.292 nan 8.270 nan 0.000 0.483 76 Y N 2.742 122.969 120.300 -0.122 0.000 2.455 76 Y HA 0.366 4.917 4.550 0.001 0.000 0.398 76 Y C -0.333 175.503 175.900 -0.106 0.000 1.386 76 Y CA -0.475 57.544 58.100 -0.135 0.000 1.816 76 Y CB 0.658 39.049 38.460 -0.115 0.000 1.740 76 Y HN 0.717 nan 8.280 nan 0.000 0.612 77 R N 0.783 120.881 120.500 -0.670 0.000 2.633 77 R HA 0.197 4.538 4.340 0.001 0.000 0.255 77 R C -0.736 175.418 176.300 -0.244 0.000 1.106 77 R CA 0.187 56.023 56.100 -0.440 0.000 0.959 77 R CB 0.487 30.718 30.300 -0.116 0.000 1.259 77 R HN 0.977 nan 8.270 nan 0.000 0.453 78 N N 1.741 120.350 118.700 -0.151 0.000 2.900 78 N HA -0.268 4.473 4.740 0.001 0.000 0.240 78 N C 0.440 175.891 175.510 -0.100 0.000 0.953 78 N CA 1.478 54.479 53.050 -0.082 0.000 0.950 78 N CB -0.710 37.744 38.487 -0.054 0.000 1.102 78 N HN 0.500 nan 8.380 nan 0.000 0.593 79 I N 0.375 120.831 120.570 -0.190 0.000 3.623 79 I HA 0.009 4.180 4.170 0.001 0.000 0.253 79 I C 0.980 177.019 176.117 -0.130 0.000 1.144 79 I CA -0.126 61.041 61.300 -0.222 0.000 1.461 79 I CB 0.084 37.824 38.000 -0.434 0.000 1.575 79 I HN 0.136 nan 8.210 nan 0.000 0.445 80 E N 3.171 123.256 120.200 -0.191 0.000 2.390 80 E HA 0.232 4.583 4.350 0.001 0.000 0.261 80 E C -0.817 175.754 176.600 -0.048 0.000 1.076 80 E CA -0.387 55.946 56.400 -0.112 0.000 0.905 80 E CB 0.786 30.386 29.700 -0.167 0.000 0.984 80 E HN -0.042 nan 8.360 nan 0.000 0.427 81 K N 2.281 122.689 120.400 0.014 0.000 2.316 81 K HA 0.497 4.818 4.320 0.001 0.000 0.251 81 K C -0.558 176.067 176.600 0.041 0.000 0.934 81 K CA -0.732 55.580 56.287 0.042 0.000 0.802 81 K CB 1.771 34.307 32.500 0.061 0.000 1.171 81 K HN 0.563 nan 8.250 nan 0.000 0.426 82 I N 1.328 121.927 120.570 0.048 0.000 2.406 82 I HA 0.267 4.437 4.170 0.001 0.000 0.290 82 I C -0.223 175.911 176.117 0.028 0.000 0.999 82 I CA -0.549 60.769 61.300 0.030 0.000 1.124 82 I CB 1.942 39.955 38.000 0.022 0.000 1.289 82 I HN 0.297 nan 8.210 nan 0.000 0.441 83 S N 6.612 122.329 115.700 0.029 0.000 2.513 83 S HA 0.648 5.118 4.470 0.001 0.000 0.299 83 S C -0.291 174.318 174.600 0.016 0.000 1.087 83 S CA -0.757 57.455 58.200 0.020 0.000 1.012 83 S CB 2.001 65.215 63.200 0.024 0.000 1.044 83 S HN 0.452 nan 8.310 nan 0.000 0.485 84 M N 2.414 122.014 119.600 0.001 0.000 2.359 84 M HA 0.462 4.943 4.480 0.001 0.000 0.322 84 M C -0.837 175.448 176.300 -0.024 0.000 1.166 84 M CA -0.447 54.849 55.300 -0.006 0.000 1.067 84 M CB 0.554 33.146 32.600 -0.013 0.000 1.523 84 M HN 0.337 nan 8.290 nan 0.000 0.467 85 L N 1.217 122.422 121.223 -0.030 0.000 2.289 85 L HA 0.250 4.590 4.340 0.001 0.000 0.285 85 L C 1.063 177.888 176.870 -0.075 0.000 1.049 85 L CA -0.148 54.660 54.840 -0.054 0.000 0.804 85 L CB 1.342 43.374 42.059 -0.045 0.000 1.195 85 L HN 0.842 nan 8.230 nan 0.000 0.428 86 E N 2.504 122.642 120.200 -0.104 0.000 2.033 86 E HA -0.061 4.290 4.350 0.001 0.000 0.189 86 E C 0.066 176.584 176.600 -0.137 0.000 0.979 86 E CA 0.930 57.265 56.400 -0.108 0.000 0.802 86 E CB 0.573 30.202 29.700 -0.118 0.000 0.763 86 E HN 0.414 nan 8.360 nan 0.000 0.449 87 K N -0.147 120.141 120.400 -0.187 0.000 2.542 87 K HA 0.413 4.733 4.320 0.001 0.000 0.259 87 K C -1.813 174.557 176.600 -0.382 0.000 0.932 87 K CA -0.374 55.719 56.287 -0.323 0.000 0.820 87 K CB 1.430 33.690 32.500 -0.400 0.000 1.345 87 K HN 0.037 nan 8.250 nan 0.000 0.432 88 I N 4.008 124.308 120.570 -0.449 0.000 2.412 88 I HA 0.400 4.571 4.170 0.001 0.000 0.296 88 I C -0.944 174.863 176.117 -0.517 0.000 0.987 88 I CA -0.911 60.215 61.300 -0.290 0.000 1.180 88 I CB 1.106 39.028 38.000 -0.130 0.000 1.340 88 I HN 0.544 nan 8.210 nan 0.000 0.455 89 Y N 6.224 126.613 120.300 0.148 0.000 2.332 89 Y HA 0.462 5.012 4.550 0.001 0.000 0.326 89 Y C -0.210 175.908 175.900 0.363 0.000 0.978 89 Y CA -0.863 57.371 58.100 0.224 0.000 1.205 89 Y CB 1.153 39.750 38.460 0.229 0.000 1.131 89 Y HN 0.200 nan 8.280 nan 0.000 0.462 90 I N 3.231 124.029 120.570 0.379 0.000 2.385 90 I HA 0.123 4.293 4.170 0.001 0.000 0.294 90 I C 0.607 176.855 176.117 0.219 0.000 0.988 90 I CA -0.714 60.737 61.300 0.252 0.000 1.265 90 I CB 0.871 38.969 38.000 0.164 0.000 1.388 90 I HN 0.668 nan 8.210 nan 0.000 0.480 91 H N 8.788 127.702 119.070 -0.260 0.000 3.125 91 H HA 0.008 4.565 4.556 0.001 0.000 0.310 91 H C -1.492 173.762 175.328 -0.124 0.000 0.980 91 H CA -0.616 55.038 56.048 -0.658 0.000 1.422 91 H CB 1.147 30.370 29.762 -0.899 0.000 1.432 91 H HN 0.335 nan 8.280 nan 0.000 0.577 92 P HA -0.093 nan 4.420 nan 0.000 0.222 92 P C 0.412 177.844 177.300 0.219 0.000 1.147 92 P CA 1.181 64.368 63.100 0.144 0.000 0.790 92 P CB 0.284 32.042 31.700 0.096 0.000 0.780 93 R N -1.466 119.265 120.500 0.385 0.000 2.552 93 R HA 0.129 4.470 4.340 0.001 0.000 0.314 93 R C 0.199 176.534 176.300 0.060 0.000 1.041 93 R CA -0.738 55.460 56.100 0.164 0.000 1.076 93 R CB -0.460 29.908 30.300 0.113 0.000 1.290 93 R HN 0.108 nan 8.270 nan 0.000 0.563 94 Y N 2.480 122.785 120.300 0.008 0.000 2.802 94 Y HA -0.092 4.459 4.550 0.001 0.000 0.333 94 Y C 0.059 175.954 175.900 -0.007 0.000 1.244 94 Y CA -0.443 57.651 58.100 -0.010 0.000 1.558 94 Y CB 0.048 38.566 38.460 0.097 0.000 1.233 94 Y HN -0.054 nan 8.280 nan 0.000 0.547 95 N N 8.661 127.176 118.700 -0.308 0.000 2.949 95 N HA 0.030 4.771 4.740 0.001 0.000 0.243 95 N C -0.271 174.873 175.510 -0.611 0.000 1.113 95 N CA -0.596 52.163 53.050 -0.485 0.000 0.980 95 N CB -0.250 38.064 38.487 -0.288 0.000 1.256 95 N HN 0.799 nan 8.380 nan 0.000 0.508 96 W N 3.193 123.986 121.300 -0.845 0.000 2.979 96 W HA 0.177 4.838 4.660 0.001 0.000 0.425 96 W C 0.853 177.179 176.519 -0.321 0.000 0.884 96 W CA -0.610 56.363 57.345 -0.619 0.000 2.044 96 W CB -0.876 28.236 29.460 -0.580 0.000 0.872 96 W HN 0.510 nan 8.180 nan 0.000 0.759 97 E N 2.939 122.956 120.200 -0.306 0.000 2.446 97 E HA -0.383 3.968 4.350 0.001 0.000 0.248 97 E C 1.142 177.571 176.600 -0.285 0.000 1.081 97 E CA 3.278 59.525 56.400 -0.255 0.000 1.143 97 E CB -0.178 29.381 29.700 -0.234 0.000 1.012 97 E HN 0.490 nan 8.360 nan 0.000 0.487 98 N N -1.782 116.740 118.700 -0.296 0.000 2.039 98 N HA 0.060 4.801 4.740 0.001 0.000 0.228 98 N C 0.185 175.494 175.510 -0.335 0.000 1.369 98 N CA 0.502 53.324 53.050 -0.380 0.000 0.806 98 N CB -0.175 38.146 38.487 -0.277 0.000 1.190 98 N HN 0.312 nan 8.380 nan 0.000 0.506 99 L N -0.154 120.954 121.223 -0.191 0.000 4.040 99 L HA -0.233 4.108 4.340 0.001 0.000 0.410 99 L C -0.546 176.406 176.870 0.136 0.000 1.187 99 L CA 0.722 55.592 54.840 0.051 0.000 0.956 99 L CB -1.939 40.184 42.059 0.108 0.000 2.022 99 L HN 0.198 nan 8.230 nan 0.000 0.897 100 D N 1.887 122.301 120.400 0.025 0.000 2.533 100 D HA 0.102 4.743 4.640 0.001 0.000 0.236 100 D C 0.944 177.271 176.300 0.045 0.000 1.137 100 D CA 0.613 54.630 54.000 0.028 0.000 0.867 100 D CB 0.380 41.152 40.800 -0.047 0.000 1.170 100 D HN 0.231 nan 8.370 nan 0.000 0.474 101 R N 1.870 122.372 120.500 0.002 0.000 3.332 101 R HA -0.201 4.139 4.340 0.001 0.000 0.263 101 R C -0.754 175.561 176.300 0.025 0.000 1.053 101 R CA 0.401 56.429 56.100 -0.120 0.000 0.705 101 R CB -1.721 28.303 30.300 -0.460 0.000 1.166 101 R HN 0.448 nan 8.270 nan 0.000 0.427 102 D N 1.432 121.908 120.400 0.127 0.000 2.545 102 D HA 0.313 4.954 4.640 0.001 0.000 0.227 102 D C -0.149 176.150 176.300 -0.002 0.000 1.150 102 D CA 0.254 54.314 54.000 0.101 0.000 1.046 102 D CB 0.083 41.046 40.800 0.272 0.000 1.098 102 D HN 0.384 nan 8.370 nan 0.000 0.502 103 I N 0.930 121.437 120.570 -0.105 0.000 2.827 103 I HA 0.681 4.852 4.170 0.001 0.000 0.298 103 I C -1.757 174.344 176.117 -0.027 0.000 1.235 103 I CA -0.629 60.659 61.300 -0.019 0.000 1.021 103 I CB 1.786 39.808 38.000 0.037 0.000 1.259 103 I HN 0.254 nan 8.210 nan 0.000 0.427 104 A N 6.874 129.799 122.820 0.174 0.000 2.589 104 A HA 0.753 5.074 4.320 0.001 0.000 0.296 104 A C -2.126 175.723 177.584 0.441 0.000 1.062 104 A CA -0.480 51.750 52.037 0.322 0.000 0.686 104 A CB 1.533 20.616 19.000 0.138 0.000 1.282 104 A HN 0.614 nan 8.150 nan 0.000 0.404 105 L N 1.442 123.006 121.223 0.569 0.000 2.334 105 L HA 0.721 5.062 4.340 0.001 0.000 0.273 105 L C -0.317 176.850 176.870 0.494 0.000 1.013 105 L CA -0.365 54.786 54.840 0.519 0.000 0.816 105 L CB 1.930 44.275 42.059 0.476 0.000 1.278 105 L HN 0.759 nan 8.230 nan 0.000 0.431 106 M N 3.237 123.085 119.600 0.414 0.000 2.197 106 M HA 0.378 4.858 4.480 0.001 0.000 0.301 106 M C -0.789 175.546 176.300 0.059 0.000 0.987 106 M CA -0.481 54.948 55.300 0.215 0.000 0.921 106 M CB 2.185 34.860 32.600 0.124 0.000 1.569 106 M HN 0.363 nan 8.290 nan 0.000 0.431 107 K N 4.134 124.407 120.400 -0.212 0.000 2.201 107 K HA 0.581 4.902 4.320 0.001 0.000 0.278 107 K C -1.064 175.322 176.600 -0.356 0.000 1.027 107 K CA -0.414 55.451 56.287 -0.704 0.000 0.909 107 K CB 0.904 32.845 32.500 -0.933 0.000 1.062 107 K HN 0.700 nan 8.250 nan 0.000 0.465 108 L N 4.178 125.210 121.223 -0.319 0.000 2.439 108 L HA 0.195 4.536 4.340 0.001 0.000 0.261 108 L C 1.537 178.314 176.870 -0.154 0.000 1.153 108 L CA -0.437 54.305 54.840 -0.163 0.000 0.808 108 L CB 0.660 42.661 42.059 -0.096 0.000 1.126 108 L HN 0.678 nan 8.230 nan 0.000 0.460 109 K N 0.677 121.020 120.400 -0.095 0.000 2.057 109 K HA -0.039 4.282 4.320 0.001 0.000 0.207 109 K C 0.006 176.566 176.600 -0.066 0.000 1.049 109 K CA 1.407 57.650 56.287 -0.075 0.000 0.931 109 K CB 0.100 32.570 32.500 -0.050 0.000 0.714 109 K HN 0.496 nan 8.250 nan 0.000 0.440 110 K N 0.430 120.796 120.400 -0.058 0.000 2.435 110 K HA 0.315 4.635 4.320 0.001 0.000 0.251 110 K C -2.757 173.811 176.600 -0.052 0.000 0.954 110 K CA -2.270 53.988 56.287 -0.049 0.000 0.820 110 K CB 1.772 34.252 32.500 -0.033 0.000 1.292 110 K HN -0.167 nan 8.250 nan 0.000 0.436 111 P HA -0.021 nan 4.420 nan 0.000 0.269 111 P C -0.473 176.795 177.300 -0.053 0.000 1.209 111 P CA -0.346 62.717 63.100 -0.062 0.000 0.776 111 P CB 0.754 32.401 31.700 -0.089 0.000 0.876 112 V N 2.298 122.195 119.914 -0.028 0.000 2.567 112 V HA 0.505 4.625 4.120 0.001 0.000 0.289 112 V C 0.087 176.137 176.094 -0.074 0.000 1.049 112 V CA -0.601 61.704 62.300 0.009 0.000 0.969 112 V CB 0.926 32.812 31.823 0.103 0.000 0.995 112 V HN 0.769 nan 8.190 nan 0.000 0.471 113 A N 6.360 129.158 122.820 -0.037 0.000 2.331 113 A HA 0.668 4.988 4.320 0.001 0.000 0.283 113 A C -0.466 177.182 177.584 0.107 0.000 1.142 113 A CA -0.384 51.604 52.037 -0.083 0.000 0.812 113 A CB 0.045 19.027 19.000 -0.029 0.000 1.074 113 A HN 0.667 nan 8.150 nan 0.000 0.497 114 F N 1.554 121.535 119.950 0.052 0.000 2.410 114 F HA 0.520 5.048 4.527 0.001 0.000 0.334 114 F C 1.297 177.140 175.800 0.072 0.000 1.134 114 F CA -0.101 57.944 58.000 0.074 0.000 1.227 114 F CB 0.906 39.956 39.000 0.083 0.000 1.194 114 F HN 0.763 nan 8.300 nan 0.000 0.571 115 S N -0.458 115.405 115.700 0.273 0.000 2.757 115 S HA 0.335 4.805 4.470 0.001 0.000 0.285 115 S C 0.070 174.645 174.600 -0.042 0.000 1.196 115 S CA -0.758 57.507 58.200 0.108 0.000 0.856 115 S CB 1.223 64.502 63.200 0.132 0.000 1.212 115 S HN 0.330 nan 8.310 nan 0.000 0.516 116 D N 0.004 120.231 120.400 -0.288 0.000 2.218 116 D HA 0.029 4.669 4.640 0.001 0.000 0.204 116 D C 0.779 176.690 176.300 -0.648 0.000 0.976 116 D CA 1.610 55.254 54.000 -0.593 0.000 0.853 116 D CB -0.283 39.934 40.800 -0.972 0.000 0.939 116 D HN 0.596 nan 8.370 nan 0.000 0.481 117 Y N -0.767 119.512 120.300 -0.035 0.000 2.442 117 Y HA 0.370 4.920 4.550 0.001 0.000 0.250 117 Y C 0.694 176.569 175.900 -0.041 0.000 1.113 117 Y CA -0.248 57.816 58.100 -0.060 0.000 1.273 117 Y CB 0.844 39.279 38.460 -0.042 0.000 1.138 117 Y HN -0.189 nan 8.280 nan 0.000 0.522 118 I N 0.552 121.190 120.570 0.113 0.000 2.439 118 I HA 0.348 4.518 4.170 0.001 0.000 0.283 118 I C -1.289 174.890 176.117 0.103 0.000 1.023 118 I CA -0.471 60.911 61.300 0.136 0.000 1.100 118 I CB 1.474 39.606 38.000 0.219 0.000 1.238 118 I HN 0.049 nan 8.210 nan 0.000 0.445 119 H N 7.130 126.122 119.070 -0.130 0.000 3.123 119 H HA 0.381 4.938 4.556 0.001 0.000 0.346 119 H C -2.924 172.346 175.328 -0.096 0.000 1.138 119 H CA -0.939 54.917 56.048 -0.319 0.000 1.273 119 H CB 3.033 32.677 29.762 -0.196 0.000 1.926 119 H HN 0.208 nan 8.280 nan 0.000 0.524 120 P HA 0.098 nan 4.420 nan 0.000 0.275 120 P C -0.531 176.815 177.300 0.076 0.000 1.228 120 P CA -0.287 62.742 63.100 -0.118 0.000 0.786 120 P CB 1.697 33.246 31.700 -0.250 0.000 0.927 121 V N 3.122 123.006 119.914 -0.049 0.000 2.904 121 V HA 0.196 4.316 4.120 0.001 0.000 0.305 121 V C 0.023 175.934 176.094 -0.305 0.000 1.067 121 V CA -0.388 61.596 62.300 -0.526 0.000 1.044 121 V CB 1.070 32.281 31.823 -1.020 0.000 1.050 121 V HN 0.695 nan 8.190 nan 0.000 0.475 122 C N 5.626 124.692 119.300 -0.390 0.000 2.534 122 C HA 0.452 4.913 4.460 0.001 0.000 0.385 122 C C 0.207 175.158 174.990 -0.065 0.000 1.264 122 C CA -0.815 58.032 59.018 -0.285 0.000 2.342 122 C CB -0.210 27.107 27.740 -0.705 0.000 2.564 122 C HN 0.703 nan 8.230 nan 0.000 0.603 123 L N 4.737 126.016 121.223 0.093 0.000 2.309 123 L HA 0.409 4.750 4.340 0.001 0.000 0.282 123 L C -1.855 175.217 176.870 0.335 0.000 1.036 123 L CA -1.374 53.586 54.840 0.199 0.000 0.806 123 L CB 1.263 43.407 42.059 0.142 0.000 1.220 123 L HN 0.468 nan 8.230 nan 0.000 0.429 124 P HA 0.101 nan 4.420 nan 0.000 0.275 124 P C -1.396 175.986 177.300 0.136 0.000 1.228 124 P CA -0.437 62.745 63.100 0.137 0.000 0.786 124 P CB 0.837 32.559 31.700 0.038 0.000 0.927 125 D N 0.137 120.510 120.400 -0.045 0.000 2.388 125 D HA 0.195 4.836 4.640 0.001 0.000 0.254 125 D C 1.472 177.517 176.300 -0.425 0.000 1.111 125 D CA -0.866 53.101 54.000 -0.055 0.000 0.993 125 D CB 0.823 41.587 40.800 -0.059 0.000 1.118 125 D HN 0.251 nan 8.370 nan 0.000 0.502 126 R N -0.276 119.896 120.500 -0.546 0.000 2.103 126 R HA -0.249 4.092 4.340 0.001 0.000 0.242 126 R C 1.198 177.142 176.300 -0.593 0.000 1.142 126 R CA 1.748 57.254 56.100 -0.990 0.000 0.960 126 R CB -0.094 29.983 30.300 -0.370 0.000 0.858 126 R HN 0.533 nan 8.270 nan 0.000 0.439 127 E N -0.183 119.806 120.200 -0.352 0.000 2.107 127 E HA -0.010 4.340 4.350 0.001 0.000 0.191 127 E C 0.207 176.638 176.600 -0.282 0.000 0.982 127 E CA 1.015 57.261 56.400 -0.256 0.000 0.809 127 E CB 0.022 29.617 29.700 -0.174 0.000 0.756 127 E HN 0.172 nan 8.360 nan 0.000 0.459 128 T N 1.652 115.997 114.554 -0.348 0.000 2.784 128 T HA 0.167 4.517 4.350 0.001 0.000 0.291 128 T C 0.882 175.377 174.700 -0.342 0.000 0.942 128 T CA 0.381 62.242 62.100 -0.400 0.000 1.161 128 T CB 0.105 68.581 68.868 -0.653 0.000 0.885 128 T HN 0.201 nan 8.240 nan 0.000 0.534 129 L N 1.564 122.711 121.223 -0.126 0.000 2.614 129 L HA -0.148 4.192 4.340 0.001 0.000 0.457 129 L C 0.609 177.378 176.870 -0.169 0.000 0.720 129 L CA 0.465 55.293 54.840 -0.021 0.000 2.903 129 L CB -1.013 41.031 42.059 -0.025 0.000 0.873 129 L HN 0.528 nan 8.230 nan 0.000 0.686 130 L N 2.579 123.632 121.223 -0.284 0.000 2.391 130 L HA 0.195 4.535 4.340 0.001 0.000 0.249 130 L C 0.351 176.981 176.870 -0.400 0.000 1.308 130 L CA 0.648 55.259 54.840 -0.382 0.000 1.209 130 L CB 0.053 41.860 42.059 -0.421 0.000 1.401 130 L HN 0.199 nan 8.230 nan 0.000 0.416 131 Q N 1.230 120.727 119.800 -0.505 0.000 2.347 131 Q HA 0.558 4.899 4.340 0.001 0.000 0.271 131 Q C -0.282 175.486 176.000 -0.386 0.000 1.064 131 Q CA -0.852 54.612 55.803 -0.565 0.000 0.800 131 Q CB 2.833 30.941 28.738 -1.051 0.000 1.304 131 Q HN 0.524 nan 8.270 nan 0.000 0.438 132 A N 0.832 123.507 122.820 -0.242 0.000 2.565 132 A HA 0.368 4.689 4.320 0.001 0.000 0.237 132 A C 1.229 178.794 177.584 -0.033 0.000 1.053 132 A CA 1.379 53.341 52.037 -0.125 0.000 0.755 132 A CB -0.576 18.363 19.000 -0.102 0.000 0.980 132 A HN 1.078 nan 8.150 nan 0.000 0.506 133 G N 0.713 109.533 108.800 0.033 0.000 2.336 133 G HA2 -0.243 3.717 3.960 0.001 0.000 0.233 133 G HA3 -0.243 3.717 3.960 0.001 0.000 0.233 133 G C 0.163 175.192 174.900 0.216 0.000 1.053 133 G CA 0.384 45.557 45.100 0.121 0.000 0.625 133 G HN 0.863 nan 8.290 nan 0.000 0.511 134 Y N 2.320 122.592 120.300 -0.047 0.000 2.511 134 Y HA 0.506 5.056 4.550 0.001 0.000 0.332 134 Y C 1.204 177.092 175.900 -0.019 0.000 1.177 134 Y CA -0.373 57.701 58.100 -0.044 0.000 1.422 134 Y CB 0.549 38.968 38.460 -0.068 0.000 1.271 134 Y HN 0.168 nan 8.280 nan 0.000 0.550 135 K N 2.015 122.466 120.400 0.086 0.000 2.156 135 K HA 0.611 4.932 4.320 0.001 0.000 0.271 135 K C 0.420 177.013 176.600 -0.012 0.000 0.995 135 K CA -0.487 55.825 56.287 0.042 0.000 0.890 135 K CB 1.395 33.896 32.500 0.002 0.000 1.073 135 K HN 0.862 nan 8.250 nan 0.000 0.454 136 G N 1.318 110.038 108.800 -0.134 0.000 3.016 136 G HA2 0.527 4.488 3.960 0.001 0.000 0.270 136 G HA3 0.527 4.488 3.960 0.001 0.000 0.270 136 G C -1.247 173.255 174.900 -0.664 0.000 1.352 136 G CA -0.582 44.104 45.100 -0.691 0.000 1.060 136 G HN 0.512 nan 8.290 nan 0.000 0.538 137 R N -0.906 119.156 120.500 -0.730 0.000 2.575 137 R HA 0.591 4.931 4.340 0.001 0.000 0.293 137 R C -1.749 174.384 176.300 -0.278 0.000 0.983 137 R CA -0.425 55.482 56.100 -0.321 0.000 0.887 137 R CB 2.199 32.455 30.300 -0.074 0.000 1.184 137 R HN 0.334 nan 8.270 nan 0.000 0.445 138 V N 3.091 122.945 119.914 -0.100 0.000 2.555 138 V HA 0.532 4.652 4.120 0.001 0.000 0.302 138 V C -0.248 175.851 176.094 0.008 0.000 1.038 138 V CA -0.642 61.682 62.300 0.040 0.000 0.887 138 V CB 1.899 33.843 31.823 0.201 0.000 0.991 138 V HN 0.981 nan 8.190 nan 0.000 0.434 139 T N 0.664 115.215 114.554 -0.006 0.000 2.900 139 T HA 0.960 5.311 4.350 0.001 0.000 0.295 139 T C -0.188 174.426 174.700 -0.144 0.000 1.044 139 T CA -0.288 61.744 62.100 -0.112 0.000 0.995 139 T CB 2.138 70.898 68.868 -0.179 0.000 1.072 139 T HN 1.391 nan 8.240 nan 0.000 0.473 140 G N -0.048 108.586 108.800 -0.276 0.000 2.349 140 G HA2 0.421 4.382 3.960 0.001 0.000 0.294 140 G HA3 0.421 4.382 3.960 0.001 0.000 0.294 140 G C -1.242 173.462 174.900 -0.328 0.000 1.380 140 G CA -0.845 44.087 45.100 -0.280 0.000 0.811 140 G HN 0.663 nan 8.290 nan 0.000 0.519 141 W N 1.039 122.364 121.300 0.041 0.000 3.102 141 W HA 0.382 5.043 4.660 0.001 0.000 0.401 141 W C 1.036 177.578 176.519 0.038 0.000 1.070 141 W CA -0.137 57.223 57.345 0.025 0.000 1.921 141 W CB 0.849 30.323 29.460 0.024 0.000 1.118 141 W HN 0.792 nan 8.180 nan 0.000 0.647 142 G N 1.049 109.974 108.800 0.208 0.000 2.588 142 G HA2 0.048 4.008 3.960 0.001 0.000 0.278 142 G HA3 0.048 4.008 3.960 0.001 0.000 0.278 142 G C 0.173 175.143 174.900 0.116 0.000 1.307 142 G CA -0.663 44.531 45.100 0.157 0.000 1.016 142 G HN 0.071 nan 8.290 nan 0.000 0.503 143 N N -0.678 118.080 118.700 0.097 0.000 2.353 143 N HA -0.037 4.703 4.740 0.001 0.000 0.248 143 N C 1.241 176.790 175.510 0.066 0.000 1.240 143 N CA -0.228 52.867 53.050 0.076 0.000 0.862 143 N CB 0.948 39.475 38.487 0.066 0.000 1.086 143 N HN 0.288 nan 8.380 nan 0.000 0.453 144 L N 1.221 122.477 121.223 0.056 0.000 2.418 144 L HA 0.079 4.420 4.340 0.001 0.000 0.218 144 L C 0.434 177.330 176.870 0.042 0.000 1.125 144 L CA 0.952 55.820 54.840 0.047 0.000 0.835 144 L CB -0.151 41.933 42.059 0.041 0.000 0.953 144 L HN 0.462 nan 8.230 nan 0.000 0.454 145 K N -0.327 120.099 120.400 0.042 0.000 2.508 145 K HA 0.261 4.581 4.320 0.001 0.000 0.260 145 K C -0.587 176.037 176.600 0.040 0.000 0.949 145 K CA -0.725 55.585 56.287 0.038 0.000 0.834 145 K CB 2.684 35.203 32.500 0.032 0.000 1.365 145 K HN -0.147 nan 8.250 nan 0.000 0.437 151 Q N 1.429 121.258 119.800 0.049 0.000 2.345 151 Q HA 0.559 4.899 4.340 0.001 0.000 0.268 151 Q C -2.515 173.525 176.000 0.066 0.000 1.054 151 Q CA -1.697 54.145 55.803 0.065 0.000 0.835 151 Q CB 2.335 31.112 28.738 0.064 0.000 1.339 151 Q HN 0.387 nan 8.270 nan 0.000 0.447 152 P HA 0.137 nan 4.420 nan 0.000 0.278 152 P C 0.421 177.771 177.300 0.083 0.000 1.238 152 P CA -0.138 63.009 63.100 0.079 0.000 0.794 152 P CB 1.328 33.080 31.700 0.087 0.000 0.955 153 S N 1.499 117.228 115.700 0.048 0.000 2.368 153 S HA 0.005 4.476 4.470 0.001 0.000 0.224 153 S C 0.916 175.530 174.600 0.023 0.000 1.029 153 S CA 1.096 59.315 58.200 0.032 0.000 0.988 153 S CB -0.426 62.784 63.200 0.017 0.000 0.838 153 S HN 0.474 nan 8.310 nan 0.000 0.462 154 V N -0.863 119.043 119.914 -0.013 0.000 3.126 154 V HA 0.682 4.803 4.120 0.001 0.000 0.314 154 V C -0.307 175.719 176.094 -0.114 0.000 1.138 154 V CA -1.499 60.711 62.300 -0.150 0.000 1.034 154 V CB 1.184 32.699 31.823 -0.514 0.000 1.075 154 V HN 0.236 nan 8.190 nan 0.000 0.442 155 L N 2.802 123.873 121.223 -0.252 0.000 2.601 155 L HA 0.231 4.572 4.340 0.001 0.000 0.277 155 L C 0.307 176.977 176.870 -0.333 0.000 1.219 155 L CA 1.211 55.707 54.840 -0.574 0.000 0.915 155 L CB -0.150 41.553 42.059 -0.594 0.000 1.160 155 L HN 0.841 nan 8.230 nan 0.000 0.494 156 Q N 3.705 123.316 119.800 -0.314 0.000 2.204 156 Q HA 0.631 4.972 4.340 0.001 0.000 0.254 156 Q C -1.029 174.879 176.000 -0.153 0.000 0.981 156 Q CA -0.551 55.157 55.803 -0.159 0.000 0.897 156 Q CB 2.304 30.989 28.738 -0.087 0.000 1.273 156 Q HN 0.575 nan 8.270 nan 0.000 0.464 157 V N 0.497 120.362 119.914 -0.083 0.000 2.971 157 V HA 0.750 4.871 4.120 0.001 0.000 0.309 157 V C -1.655 174.431 176.094 -0.014 0.000 1.130 157 V CA -0.651 61.610 62.300 -0.065 0.000 0.964 157 V CB 2.415 34.192 31.823 -0.076 0.000 1.029 157 V HN 0.516 nan 8.190 nan 0.000 0.427 158 V N 5.588 125.505 119.914 0.005 0.000 2.891 158 V HA 0.641 4.762 4.120 0.001 0.000 0.304 158 V C -1.287 174.828 176.094 0.034 0.000 1.171 158 V CA -0.684 61.643 62.300 0.044 0.000 0.943 158 V CB 2.651 34.521 31.823 0.080 0.000 1.037 158 V HN 1.002 nan 8.190 nan 0.000 0.427 159 N N 5.741 124.475 118.700 0.057 0.000 2.438 159 N HA 0.732 5.473 4.740 0.001 0.000 0.282 159 N C -1.104 174.435 175.510 0.049 0.000 1.037 159 N CA -0.108 52.961 53.050 0.032 0.000 0.942 159 N CB 1.657 40.180 38.487 0.060 0.000 1.136 159 N HN 0.610 nan 8.380 nan 0.000 0.481 160 L N 2.617 123.824 121.223 -0.027 0.000 2.455 160 L HA 0.520 4.861 4.340 0.001 0.000 0.264 160 L C -2.452 174.365 176.870 -0.090 0.000 0.968 160 L CA -1.887 52.875 54.840 -0.130 0.000 0.827 160 L CB 3.238 45.307 42.059 0.018 0.000 1.317 160 L HN 0.280 nan 8.230 nan 0.000 0.407 161 P HA 0.256 nan 4.420 nan 0.000 0.279 161 P C -0.441 176.842 177.300 -0.029 0.000 1.239 161 P CA -0.241 62.798 63.100 -0.101 0.000 0.789 161 P CB 1.042 32.645 31.700 -0.161 0.000 0.933 162 I N 2.129 122.714 120.570 0.025 0.000 2.648 162 I HA 0.046 4.217 4.170 0.001 0.000 0.284 162 I C 0.617 176.674 176.117 -0.100 0.000 1.153 162 I CA 0.013 61.281 61.300 -0.053 0.000 1.426 162 I CB 0.459 38.384 38.000 -0.124 0.000 1.381 162 I HN 0.052 nan 8.210 nan 0.000 0.571 163 V N 5.607 125.424 119.914 -0.161 0.000 2.630 163 V HA 0.200 4.320 4.120 0.001 0.000 0.305 163 V C -0.051 175.923 176.094 -0.200 0.000 1.046 163 V CA -0.884 61.275 62.300 -0.236 0.000 0.934 163 V CB 1.753 33.281 31.823 -0.492 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N 1.979 122.079 120.200 -0.167 0.000 2.442 164 E HA 0.077 4.428 4.350 0.001 0.000 0.262 164 E C 1.117 177.652 176.600 -0.109 0.000 1.004 164 E CA 0.118 56.449 56.400 -0.117 0.000 0.928 164 E CB 0.418 30.067 29.700 -0.085 0.000 0.937 164 E HN 0.502 nan 8.360 nan 0.000 0.446 165 R N 3.657 124.122 120.500 -0.059 0.000 2.091 165 R HA -0.128 4.213 4.340 0.001 0.000 0.238 165 R C -0.870 175.429 176.300 -0.001 0.000 1.136 165 R CA 1.523 57.614 56.100 -0.016 0.000 0.959 165 R CB -0.887 29.422 30.300 0.015 0.000 0.856 165 R HN 0.438 nan 8.270 nan 0.000 0.437 166 P HA -0.100 nan 4.420 nan 0.000 0.217 166 P C 1.295 178.597 177.300 0.005 0.000 1.150 166 P CA 0.965 64.070 63.100 0.008 0.000 0.832 166 P CB 0.067 31.768 31.700 0.002 0.000 0.787 167 V N -0.726 119.162 119.914 -0.043 0.000 2.358 167 V HA -0.249 3.872 4.120 0.001 0.000 0.246 167 V C 2.532 178.576 176.094 -0.083 0.000 1.047 167 V CA 1.796 64.055 62.300 -0.069 0.000 1.035 167 V CB -1.502 30.233 31.823 -0.148 0.000 0.658 167 V HN 0.198 nan 8.190 nan 0.000 0.452 168 c N 0.073 118.591 118.600 -0.138 0.000 2.393 168 c HA -0.208 4.362 4.570 0.001 0.000 0.276 168 c C 2.783 177.037 174.090 0.272 0.000 1.215 168 c CA 1.200 57.521 56.329 -0.013 0.000 1.743 168 c CB -1.038 41.440 42.510 -0.053 0.000 2.044 168 c HN 0.528 nan 8.230 nan 0.000 0.464 169 K N 0.409 120.923 120.400 0.190 0.000 2.057 169 K HA -0.143 4.177 4.320 0.001 0.000 0.207 169 K C 1.351 178.040 176.600 0.148 0.000 1.049 169 K CA 1.497 57.890 56.287 0.176 0.000 0.931 169 K CB -0.356 32.212 32.500 0.114 0.000 0.714 169 K HN 0.470 nan 8.250 nan 0.000 0.440 170 D N 0.180 120.653 120.400 0.121 0.000 2.371 170 D HA -0.067 4.573 4.640 0.001 0.000 0.221 170 D C 1.682 178.072 176.300 0.150 0.000 0.986 170 D CA 0.750 54.817 54.000 0.111 0.000 0.899 170 D CB 0.105 40.955 40.800 0.083 0.000 0.902 170 D HN 0.188 nan 8.370 nan 0.000 0.530 171 S N -1.662 114.169 115.700 0.218 0.000 2.528 171 S HA 0.038 4.508 4.470 0.001 0.000 0.219 171 S C 0.967 175.706 174.600 0.233 0.000 0.985 171 S CA 0.021 58.387 58.200 0.277 0.000 0.914 171 S CB 0.520 64.004 63.200 0.473 0.000 0.776 171 S HN 0.068 nan 8.310 nan 0.000 0.526 172 T N -0.042 114.633 114.554 0.202 0.000 2.868 172 T HA 0.490 4.840 4.350 0.001 0.000 0.306 172 T C -0.043 174.711 174.700 0.089 0.000 1.224 172 T CA -0.826 61.368 62.100 0.158 0.000 1.012 172 T CB 1.616 70.603 68.868 0.199 0.000 1.221 172 T HN 0.155 nan 8.240 nan 0.000 0.499 173 R N 1.365 121.891 120.500 0.044 0.000 2.246 173 R HA 0.253 4.594 4.340 0.001 0.000 0.199 173 R C 0.708 176.986 176.300 -0.037 0.000 0.984 173 R CA -0.002 56.101 56.100 0.004 0.000 1.015 173 R CB 0.036 30.330 30.300 -0.010 0.000 0.930 173 R HN 0.446 nan 8.270 nan 0.000 0.475 174 I N 2.309 122.837 120.570 -0.070 0.000 2.710 174 I HA -0.048 4.122 4.170 0.001 0.000 0.286 174 I C 0.867 176.933 176.117 -0.085 0.000 1.181 174 I CA 0.113 61.316 61.300 -0.162 0.000 1.430 174 I CB 0.093 37.868 38.000 -0.374 0.000 1.367 174 I HN 0.078 nan 8.210 nan 0.000 0.577 175 R N 6.242 126.683 120.500 -0.099 0.000 2.351 175 R HA 0.235 4.575 4.340 0.001 0.000 0.318 175 R C -0.655 175.639 176.300 -0.009 0.000 1.055 175 R CA -0.513 55.560 56.100 -0.045 0.000 0.968 175 R CB 0.352 30.618 30.300 -0.058 0.000 0.974 175 R HN 0.380 nan 8.270 nan 0.000 0.439 176 I N 4.638 125.242 120.570 0.057 0.000 2.365 176 I HA 0.109 4.280 4.170 0.001 0.000 0.291 176 I C 1.047 177.228 176.117 0.107 0.000 1.004 176 I CA -0.073 61.306 61.300 0.132 0.000 1.311 176 I CB 1.136 39.266 38.000 0.216 0.000 1.401 176 I HN 0.705 nan 8.210 nan 0.000 0.491 177 T N 0.693 115.319 114.554 0.120 0.000 2.948 177 T HA 0.314 4.665 4.350 0.001 0.000 0.285 177 T C 0.695 175.458 174.700 0.104 0.000 1.019 177 T CA -0.664 61.485 62.100 0.081 0.000 1.013 177 T CB 1.651 70.547 68.868 0.047 0.000 1.117 177 T HN 0.444 nan 8.240 nan 0.000 0.533 178 D N 0.542 120.979 120.400 0.061 0.000 2.351 178 D HA -0.051 4.590 4.640 0.001 0.000 0.216 178 D C 0.997 177.322 176.300 0.042 0.000 0.968 178 D CA 0.700 54.730 54.000 0.050 0.000 0.899 178 D CB -0.128 40.671 40.800 -0.001 0.000 0.907 178 D HN 0.504 nan 8.370 nan 0.000 0.514 179 N N 0.037 118.773 118.700 0.060 0.000 2.313 179 N HA 0.084 4.825 4.740 0.001 0.000 0.207 179 N C 0.176 175.817 175.510 0.218 0.000 1.141 179 N CA 0.217 53.318 53.050 0.086 0.000 0.830 179 N CB 0.538 39.038 38.487 0.022 0.000 1.008 179 N HN 0.279 nan 8.380 nan 0.000 0.481 180 M N 0.155 119.912 119.600 0.262 0.000 2.550 180 M HA 0.488 4.968 4.480 0.001 0.000 0.292 180 M C -1.174 175.311 176.300 0.308 0.000 1.221 180 M CA -1.038 54.412 55.300 0.250 0.000 0.873 180 M CB 2.502 35.282 32.600 0.300 0.000 1.727 180 M HN -0.057 nan 8.290 nan 0.000 0.459 181 F N -0.192 119.808 119.950 0.083 0.000 2.643 181 F HA 0.905 5.433 4.527 0.001 0.000 0.314 181 F C -0.899 174.733 175.800 -0.279 0.000 1.096 181 F CA -1.419 56.531 58.000 -0.084 0.000 0.953 181 F CB 0.817 39.719 39.000 -0.163 0.000 1.345 181 F HN 0.836 nan 8.300 nan 0.000 0.468 182 c N 1.567 119.964 118.600 -0.337 0.000 2.595 182 c HA 1.031 5.602 4.570 0.001 0.000 0.338 182 c C -0.487 173.452 174.090 -0.252 0.000 1.219 182 c CA -0.085 55.843 56.329 -0.669 0.000 1.811 182 c CB 0.789 42.454 42.510 -1.408 0.000 2.313 182 c HN 1.583 nan 8.230 nan 0.000 0.499 183 A N 1.187 123.927 122.820 -0.135 0.000 2.547 183 A HA 0.711 5.032 4.320 0.001 0.000 0.297 183 A C -1.517 176.154 177.584 0.144 0.000 1.056 183 A CA -0.443 51.586 52.037 -0.013 0.000 0.688 183 A CB 0.562 19.534 19.000 -0.047 0.000 1.282 183 A HN 0.891 nan 8.150 nan 0.000 0.400 184 Y N 1.214 121.631 120.300 0.195 0.000 2.326 184 Y HA 0.260 4.810 4.550 0.001 0.000 0.333 184 Y C 1.576 177.592 175.900 0.193 0.000 1.240 184 Y CA 0.227 58.428 58.100 0.168 0.000 1.365 184 Y CB 1.024 39.540 38.460 0.092 0.000 1.289 184 Y HN 0.750 nan 8.280 nan 0.000 0.548 185 K N 1.134 121.760 120.400 0.376 0.000 2.365 185 K HA -0.003 4.317 4.320 0.001 0.000 0.197 185 K C 0.030 176.726 176.600 0.159 0.000 1.042 185 K CA 0.218 56.671 56.287 0.276 0.000 0.987 185 K CB -0.040 32.606 32.500 0.242 0.000 0.779 185 K HN 0.593 nan 8.250 nan 0.000 0.484 186 K N 1.095 121.289 120.400 -0.344 0.000 2.406 186 K HA -0.260 4.060 4.320 0.001 0.000 0.443 186 K C -0.165 176.256 176.600 -0.298 0.000 2.139 186 K CA 1.136 57.136 56.287 -0.478 0.000 1.603 186 K CB -0.170 31.730 32.500 -0.999 0.000 0.989 186 K HN 0.215 nan 8.250 nan 0.000 0.477 187 R N -0.615 119.836 120.500 -0.082 0.000 2.922 187 R HA 0.773 5.114 4.340 0.001 0.000 0.256 187 R C -0.373 176.057 176.300 0.218 0.000 1.138 187 R CA -0.682 55.483 56.100 0.109 0.000 0.995 187 R CB 2.300 32.627 30.300 0.047 0.000 1.226 187 R HN 0.882 nan 8.270 nan 0.000 0.481 188 G N 0.772 109.681 108.800 0.182 0.000 2.326 188 G HA2 0.271 4.232 3.960 0.001 0.000 0.478 188 G HA3 0.271 4.232 3.960 0.001 0.000 0.478 188 G C -2.093 172.893 174.900 0.144 0.000 1.551 188 G CA -0.656 44.541 45.100 0.161 0.000 0.946 188 G HN 0.565 nan 8.290 nan 0.000 0.671 189 D N -0.721 119.752 120.400 0.122 0.000 2.694 189 D HA 0.722 5.363 4.640 0.001 0.000 0.260 189 D C 0.312 176.683 176.300 0.119 0.000 1.250 189 D CA 0.635 54.708 54.000 0.121 0.000 0.763 189 D CB 1.637 42.484 40.800 0.078 0.000 1.311 189 D HN 1.209 nan 8.370 nan 0.000 0.420 190 A N 0.276 123.174 122.820 0.130 0.000 2.313 190 A HA 0.658 4.979 4.320 0.001 0.000 0.261 190 A C 0.031 177.661 177.584 0.077 0.000 1.090 190 A CA -0.138 51.963 52.037 0.106 0.000 0.807 190 A CB 0.545 19.608 19.000 0.105 0.000 1.055 190 A HN 0.647 nan 8.150 nan 0.000 0.492 191 c N -0.630 118.019 118.600 0.082 0.000 3.336 191 c HA 0.599 5.170 4.570 0.001 0.000 0.339 191 c C -0.237 173.909 174.090 0.094 0.000 1.468 191 c CA -0.457 55.919 56.329 0.079 0.000 1.287 191 c CB 1.295 43.847 42.510 0.071 0.000 1.682 191 c HN 1.109 nan 8.230 nan 0.000 0.451 192 E N 0.492 120.747 120.200 0.091 0.000 2.608 192 E HA 0.380 4.731 4.350 0.001 0.000 0.259 192 E C 1.030 177.698 176.600 0.113 0.000 0.951 192 E CA 2.155 58.616 56.400 0.102 0.000 0.945 192 E CB -0.019 29.731 29.700 0.083 0.000 0.916 192 E HN 1.556 nan 8.360 nan 0.000 0.477 193 G N 4.477 113.356 108.800 0.131 0.000 2.258 193 G HA2 -0.278 3.682 3.960 0.001 0.000 0.233 193 G HA3 -0.278 3.682 3.960 0.001 0.000 0.233 193 G C 0.841 175.845 174.900 0.174 0.000 1.006 193 G CA 0.309 45.499 45.100 0.151 0.000 0.620 193 G HN 0.610 nan 8.290 nan 0.000 0.511 194 D N 1.058 121.551 120.400 0.154 0.000 2.323 194 D HA 0.145 4.785 4.640 0.001 0.000 0.209 194 D C 1.957 178.348 176.300 0.152 0.000 0.973 194 D CA 1.068 55.156 54.000 0.146 0.000 0.874 194 D CB 0.094 40.965 40.800 0.120 0.000 0.930 194 D HN 0.723 nan 8.370 nan 0.000 0.521 195 S N -0.895 114.901 115.700 0.160 0.000 2.579 195 S HA 0.340 4.810 4.470 0.001 0.000 0.275 195 S C 1.490 176.148 174.600 0.097 0.000 1.345 195 S CA 0.434 58.733 58.200 0.165 0.000 1.031 195 S CB 1.554 64.943 63.200 0.314 0.000 0.892 195 S HN 0.354 nan 8.310 nan 0.000 0.529 196 G N 1.744 110.588 108.800 0.073 0.000 2.267 196 G HA2 -0.157 3.803 3.960 0.001 0.000 0.257 196 G HA3 -0.157 3.803 3.960 0.001 0.000 0.257 196 G C 0.638 175.623 174.900 0.141 0.000 0.998 196 G CA 0.255 45.395 45.100 0.066 0.000 0.620 196 G HN 1.482 nan 8.290 nan 0.000 0.529 197 G N 0.731 109.630 108.800 0.166 0.000 2.616 197 G HA2 0.597 4.558 3.960 0.001 0.000 0.268 197 G HA3 0.597 4.558 3.960 0.001 0.000 0.268 197 G C -2.154 172.881 174.900 0.226 0.000 1.213 197 G CA -0.254 44.957 45.100 0.186 0.000 0.926 197 G HN 0.370 nan 8.290 nan 0.000 0.523 198 P HA 0.295 nan 4.420 nan 0.000 0.292 198 P C -1.394 176.074 177.300 0.280 0.000 1.283 198 P CA -0.611 62.638 63.100 0.249 0.000 0.835 198 P CB 1.508 33.331 31.700 0.205 0.000 1.017 199 F N 5.179 125.223 119.950 0.155 0.000 2.371 199 F HA 0.374 4.901 4.527 0.001 0.000 0.363 199 F C -0.316 175.547 175.800 0.103 0.000 1.122 199 F CA -0.457 57.584 58.000 0.069 0.000 1.129 199 F CB 0.605 39.548 39.000 -0.096 0.000 1.173 199 F HN 0.162 nan 8.300 nan 0.000 0.489 200 V N 4.606 124.455 119.914 -0.109 0.000 2.919 200 V HA 0.712 4.832 4.120 0.001 0.000 0.316 200 V C -0.659 175.458 176.094 0.037 0.000 1.077 200 V CA -0.958 61.381 62.300 0.065 0.000 0.977 200 V CB 2.051 33.966 31.823 0.153 0.000 1.039 200 V HN 0.819 nan 8.190 nan 0.000 0.441 201 M N 2.571 122.276 119.600 0.176 0.000 2.518 201 M HA 0.530 5.011 4.480 0.001 0.000 0.300 201 M C -0.852 175.389 176.300 -0.098 0.000 1.175 201 M CA -0.570 54.763 55.300 0.054 0.000 0.890 201 M CB 2.733 35.347 32.600 0.023 0.000 1.710 201 M HN 0.785 nan 8.290 nan 0.000 0.453 202 K N 1.335 121.407 120.400 -0.547 0.000 2.253 202 K HA 0.340 4.661 4.320 0.001 0.000 0.277 202 K C 0.320 176.679 176.600 -0.400 0.000 1.053 202 K CA -0.151 55.591 56.287 -0.909 0.000 0.892 202 K CB 1.405 32.970 32.500 -1.558 0.000 1.102 202 K HN 0.757 nan 8.250 nan 0.000 0.469 203 S N 3.960 119.547 115.700 -0.188 0.000 2.159 203 S HA -0.171 4.299 4.470 0.001 0.000 0.163 203 S C 0.804 175.323 174.600 -0.135 0.000 1.394 203 S CA 1.442 59.591 58.200 -0.085 0.000 2.434 203 S CB -0.262 62.987 63.200 0.081 0.000 0.341 203 S HN 1.024 nan 8.310 nan 0.000 0.348 204 N N 1.881 120.577 118.700 -0.008 0.000 2.231 204 N HA -0.327 4.413 4.740 0.001 0.000 0.232 204 N C -0.045 175.458 175.510 -0.012 0.000 1.357 204 N CA 1.701 54.756 53.050 0.008 0.000 0.795 204 N CB -2.548 35.969 38.487 0.051 0.000 1.266 204 N HN 0.697 nan 8.380 nan 0.000 0.616 205 N N -1.984 116.683 118.700 -0.054 0.000 2.714 205 N HA -0.228 4.513 4.740 0.001 0.000 0.250 205 N C -0.817 174.612 175.510 -0.136 0.000 1.117 205 N CA 1.230 54.215 53.050 -0.109 0.000 0.719 205 N CB -0.791 37.653 38.487 -0.071 0.000 1.081 205 N HN 0.671 nan 8.380 nan 0.000 0.557 206 R N -0.726 119.703 120.500 -0.119 0.000 2.598 206 R HA 0.338 4.679 4.340 0.001 0.000 0.279 206 R C -0.306 175.809 176.300 -0.309 0.000 0.984 206 R CA -0.494 55.500 56.100 -0.176 0.000 0.999 206 R CB 0.712 30.863 30.300 -0.247 0.000 1.114 206 R HN 0.052 nan 8.270 nan 0.000 0.493 207 W N 1.883 123.021 121.300 -0.270 0.000 2.322 207 W HA 0.258 4.918 4.660 0.001 0.000 0.307 207 W C -0.504 175.658 176.519 -0.595 0.000 1.220 207 W CA -0.000 57.154 57.345 -0.318 0.000 1.210 207 W CB 0.497 29.755 29.460 -0.336 0.000 1.223 207 W HN 0.402 nan 8.180 nan 0.000 0.511 208 Y N 1.475 121.759 120.300 -0.027 0.000 2.377 208 Y HA 0.213 4.764 4.550 0.001 0.000 0.339 208 Y C 0.324 176.202 175.900 -0.037 0.000 1.011 208 Y CA -1.239 56.825 58.100 -0.061 0.000 1.093 208 Y CB 1.603 40.039 38.460 -0.040 0.000 1.201 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.494 123.340 119.800 0.076 0.000 2.344 209 Q HA 0.164 4.505 4.340 0.001 0.000 0.253 209 Q C 0.114 176.243 176.000 0.216 0.000 1.050 209 Q CA -0.310 55.560 55.803 0.111 0.000 0.912 209 Q CB 0.559 29.331 28.738 0.056 0.000 1.258 209 Q HN 0.763 nan 8.270 nan 0.000 0.443 210 M N 1.839 121.606 119.600 0.277 0.000 2.486 210 M HA 0.261 4.742 4.480 0.001 0.000 0.264 210 M C 0.755 177.273 176.300 0.364 0.000 1.125 210 M CA 0.529 55.977 55.300 0.247 0.000 1.144 210 M CB 0.036 32.737 32.600 0.168 0.000 1.353 210 M HN 0.542 nan 8.290 nan 0.000 0.466 211 G N 0.285 109.378 108.800 0.489 0.000 2.672 211 G HA2 0.728 4.689 3.960 0.001 0.000 0.292 211 G HA3 0.728 4.689 3.960 0.001 0.000 0.292 211 G C -1.439 173.685 174.900 0.374 0.000 1.375 211 G CA -0.592 44.774 45.100 0.444 0.000 0.890 211 G HN 0.127 nan 8.290 nan 0.000 0.476 212 I N 0.584 121.335 120.570 0.302 0.000 2.465 212 I HA 0.267 4.438 4.170 0.001 0.000 0.291 212 I C 0.048 176.317 176.117 0.253 0.000 1.014 212 I CA -1.084 60.381 61.300 0.275 0.000 1.093 212 I CB 2.339 40.459 38.000 0.200 0.000 1.267 212 I HN 0.125 nan 8.210 nan 0.000 0.431 213 V N 5.071 125.141 119.914 0.260 0.000 2.458 213 V HA -0.031 4.089 4.120 0.001 0.000 0.287 213 V C 0.843 176.962 176.094 0.042 0.000 1.009 213 V CA 0.711 63.039 62.300 0.046 0.000 1.091 213 V CB 0.642 32.545 31.823 0.133 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.059 120.709 115.700 -0.084 0.000 3.066 214 S HA 0.341 4.811 4.470 0.001 0.000 0.235 214 S C -0.095 174.662 174.600 0.262 0.000 0.995 214 S CA -0.030 58.282 58.200 0.186 0.000 0.835 214 S CB 0.552 63.861 63.200 0.181 0.000 0.814 214 S HN 0.876 nan 8.310 nan 0.000 0.594 215 W N -0.004 121.251 121.300 -0.075 0.000 3.146 215 W HA 0.661 5.322 4.660 0.001 0.000 0.319 215 W C -0.602 175.909 176.519 -0.013 0.000 1.258 215 W CA -0.778 56.523 57.345 -0.073 0.000 1.189 215 W CB 0.330 29.721 29.460 -0.115 0.000 1.412 215 W HN 0.410 nan 8.180 nan 0.000 0.567 216 G N 0.391 109.356 108.800 0.275 0.000 2.727 216 G HA2 0.609 4.570 3.960 0.001 0.000 0.289 216 G HA3 0.609 4.570 3.960 0.001 0.000 0.289 216 G C -1.681 173.415 174.900 0.327 0.000 1.418 216 G CA -0.839 44.407 45.100 0.244 0.000 0.818 216 G HN 0.485 nan 8.290 nan 0.000 0.486 220 c N 0.731 119.358 118.600 0.045 0.000 3.206 220 c HA 0.785 5.355 4.570 0.001 0.000 0.206 220 c C 0.190 174.299 174.090 0.032 0.000 1.836 220 c CA -0.534 55.821 56.329 0.044 0.000 1.382 220 c CB -1.399 41.141 42.510 0.050 0.000 2.405 220 c HN 0.579 nan 8.230 nan 0.000 0.516 221 R N 0.292 120.781 120.500 -0.019 0.000 3.329 221 R HA 0.131 4.471 4.340 0.001 0.000 0.251 221 R C -2.122 174.137 176.300 -0.068 0.000 1.023 221 R CA -0.686 55.399 56.100 -0.025 0.000 1.009 221 R CB 0.845 31.140 30.300 -0.009 0.000 1.250 221 R HN 0.174 nan 8.270 nan 0.000 0.518 222 D N 0.667 121.039 120.400 -0.047 0.000 2.493 222 D HA 0.210 4.851 4.640 0.001 0.000 0.240 222 D C 1.404 177.656 176.300 -0.081 0.000 1.142 222 D CA 2.262 56.227 54.000 -0.058 0.000 0.872 222 D CB 0.703 41.493 40.800 -0.017 0.000 1.173 222 D HN 0.760 nan 8.370 nan 0.000 0.467 223 G N 1.657 110.370 108.800 -0.144 0.000 2.179 223 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 223 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 223 G C 0.412 175.205 174.900 -0.179 0.000 0.977 223 G CA 0.216 45.255 45.100 -0.101 0.000 0.641 223 G HN 0.421 nan 8.290 nan 0.000 0.533 224 K N -0.603 119.593 120.400 -0.340 0.000 2.238 224 K HA 0.783 5.104 4.320 0.001 0.000 0.239 224 K C -0.747 175.473 176.600 -0.635 0.000 0.987 224 K CA -0.620 55.523 56.287 -0.239 0.000 0.857 224 K CB 1.498 33.974 32.500 -0.040 0.000 1.154 224 K HN 0.212 nan 8.250 nan 0.000 0.439 225 Y N -1.600 118.739 120.300 0.065 0.000 2.581 225 Y HA 0.413 4.963 4.550 0.001 0.000 0.345 225 Y C 0.737 176.556 175.900 -0.134 0.000 1.036 225 Y CA -1.153 56.903 58.100 -0.074 0.000 1.042 225 Y CB 1.870 40.191 38.460 -0.232 0.000 1.289 225 Y HN 0.683 nan 8.280 nan 0.000 0.471 226 G N 1.019 109.797 108.800 -0.037 0.000 2.390 226 G HA2 0.447 4.407 3.960 0.001 0.000 0.270 226 G HA3 0.447 4.407 3.960 0.001 0.000 0.270 226 G C -1.456 173.083 174.900 -0.600 0.000 1.211 226 G CA -0.105 44.861 45.100 -0.222 0.000 0.842 226 G HN 0.308 nan 8.290 nan 0.000 0.519 227 F N 0.661 120.042 119.950 -0.948 0.000 2.443 227 F HA 0.526 5.054 4.527 0.001 0.000 0.335 227 F C -0.404 174.723 175.800 -1.122 0.000 1.104 227 F CA -0.457 56.906 58.000 -1.061 0.000 1.013 227 F CB 1.982 39.955 39.000 -1.713 0.000 1.136 227 F HN 0.335 nan 8.300 nan 0.000 0.470 228 Y N 0.291 120.193 120.300 -0.664 0.000 2.425 228 Y HA 0.374 4.925 4.550 0.001 0.000 0.344 228 Y C 0.252 175.869 175.900 -0.471 0.000 0.969 228 Y CA -1.319 56.380 58.100 -0.668 0.000 1.052 228 Y CB 1.724 39.432 38.460 -1.252 0.000 1.215 228 Y HN 0.430 nan 8.280 nan 0.000 0.451 229 T N 3.064 117.609 114.554 -0.014 0.000 2.902 229 T HA -0.072 4.279 4.350 0.001 0.000 0.301 229 T C -0.136 174.697 174.700 0.222 0.000 1.012 229 T CA 0.056 62.226 62.100 0.117 0.000 1.151 229 T CB -0.209 68.751 68.868 0.154 0.000 0.946 229 T HN 0.458 nan 8.240 nan 0.000 0.542 230 H N 4.489 123.683 119.070 0.206 0.000 3.157 230 H HA 0.163 4.720 4.556 0.001 0.000 0.260 230 H C 0.954 176.435 175.328 0.255 0.000 1.232 230 H CA -0.561 55.695 56.048 0.347 0.000 1.488 230 H CB -0.021 29.928 29.762 0.312 0.000 1.548 230 H HN 0.389 nan 8.280 nan 0.000 0.487 231 V N 6.102 126.283 119.914 0.446 0.000 2.295 231 V HA -0.281 3.840 4.120 0.001 0.000 0.246 231 V C 2.234 178.545 176.094 0.361 0.000 1.049 231 V CA 1.901 64.414 62.300 0.355 0.000 1.024 231 V CB -0.923 31.078 31.823 0.296 0.000 0.648 231 V HN 0.640 nan 8.190 nan 0.000 0.447 232 F N 1.222 121.383 119.950 0.351 0.000 2.161 232 F HA -0.161 4.367 4.527 0.001 0.000 0.300 232 F C 2.533 178.452 175.800 0.198 0.000 1.089 232 F CA 1.640 59.793 58.000 0.256 0.000 1.282 232 F CB -0.338 38.797 39.000 0.224 0.000 1.010 232 F HN -0.058 nan 8.300 nan 0.000 0.485 233 R N 0.143 120.630 120.500 -0.023 0.000 2.193 233 R HA -0.057 4.284 4.340 0.001 0.000 0.229 233 R C 1.545 177.732 176.300 -0.189 0.000 1.110 233 R CA 1.241 57.162 56.100 -0.299 0.000 0.988 233 R CB -0.375 29.698 30.300 -0.378 0.000 0.871 233 R HN 0.377 nan 8.270 nan 0.000 0.458 234 L N -0.142 121.064 121.223 -0.029 0.000 2.769 234 L HA 0.144 4.484 4.340 0.001 0.000 0.240 234 L C 1.909 178.866 176.870 0.145 0.000 1.163 234 L CA -0.046 54.854 54.840 0.100 0.000 0.962 234 L CB 0.142 42.303 42.059 0.169 0.000 1.258 234 L HN -0.039 nan 8.230 nan 0.000 0.513 235 K N 0.979 121.356 120.400 -0.039 0.000 2.211 235 K HA -0.138 4.183 4.320 0.001 0.000 0.203 235 K C 1.785 178.380 176.600 -0.009 0.000 1.050 235 K CA 1.137 57.419 56.287 -0.010 0.000 0.945 235 K CB 0.244 32.706 32.500 -0.063 0.000 0.732 235 K HN 0.249 nan 8.250 nan 0.000 0.451 236 K N -0.556 119.827 120.400 -0.029 0.000 2.057 236 K HA -0.199 4.122 4.320 0.001 0.000 0.207 236 K C 1.741 178.365 176.600 0.041 0.000 1.049 236 K CA 1.711 57.994 56.287 -0.007 0.000 0.931 236 K CB -0.279 32.219 32.500 -0.002 0.000 0.714 236 K HN 0.294 nan 8.250 nan 0.000 0.440 237 W N 1.849 123.128 121.300 -0.036 0.000 2.358 237 W HA -0.124 4.537 4.660 0.001 0.000 0.303 237 W C 1.481 177.959 176.519 -0.069 0.000 1.208 237 W CA 1.234 58.552 57.345 -0.045 0.000 1.274 237 W CB -0.145 29.317 29.460 0.003 0.000 1.138 237 W HN -0.081 nan 8.180 nan 0.000 0.515 238 I N 0.431 120.962 120.570 -0.065 0.000 2.163 238 I HA -0.349 3.822 4.170 0.001 0.000 0.243 238 I C 2.489 178.338 176.117 -0.447 0.000 1.085 238 I CA 1.828 62.929 61.300 -0.331 0.000 1.347 238 I CB -0.751 37.225 38.000 -0.040 0.000 1.044 238 I HN 0.051 nan 8.210 nan 0.000 0.408 239 Q N 1.207 120.842 119.800 -0.275 0.000 2.119 239 Q HA -0.223 4.117 4.340 0.001 0.000 0.201 239 Q C 2.069 177.877 176.000 -0.320 0.000 0.972 239 Q CA 1.693 57.338 55.803 -0.263 0.000 0.847 239 Q CB -0.178 28.473 28.738 -0.146 0.000 0.903 239 Q HN 0.342 nan 8.270 nan 0.000 0.433 240 K N -1.031 119.175 120.400 -0.324 0.000 2.057 240 K HA -0.103 4.218 4.320 0.001 0.000 0.207 240 K C 1.740 178.070 176.600 -0.451 0.000 1.049 240 K CA 1.431 57.522 56.287 -0.328 0.000 0.931 240 K CB -0.070 32.284 32.500 -0.244 0.000 0.714 240 K HN 0.110 nan 8.250 nan 0.000 0.440 241 V N 1.409 120.936 119.914 -0.646 0.000 2.307 241 V HA -0.236 3.884 4.120 0.001 0.000 0.245 241 V C 2.306 178.050 176.094 -0.584 0.000 1.045 241 V CA 1.760 63.681 62.300 -0.631 0.000 1.024 241 V CB -0.314 30.911 31.823 -0.997 0.000 0.651 241 V HN 0.336 nan 8.190 nan 0.000 0.449 242 I N -0.012 120.102 120.570 -0.760 0.000 2.202 242 I HA -0.200 3.970 4.170 0.001 0.000 0.242 242 I C 2.310 178.208 176.117 -0.365 0.000 1.091 242 I CA 1.496 62.314 61.300 -0.803 0.000 1.368 242 I CB -0.463 37.001 38.000 -0.894 0.000 1.058 242 I HN 0.309 nan 8.210 nan 0.000 0.410 243 D N 0.392 120.598 120.400 -0.324 0.000 2.104 243 D HA -0.261 4.380 4.640 0.001 0.000 0.194 243 D C 2.045 178.206 176.300 -0.231 0.000 0.994 243 D CA 1.348 55.215 54.000 -0.222 0.000 0.830 243 D CB -0.250 40.425 40.800 -0.207 0.000 0.959 243 D HN 0.379 nan 8.370 nan 0.000 0.452 244 Q N -1.041 118.531 119.800 -0.379 0.000 2.020 244 Q HA -0.066 4.275 4.340 0.001 0.000 0.198 244 Q C 1.495 177.182 176.000 -0.522 0.000 0.974 244 Q CA 1.174 56.629 55.803 -0.580 0.000 0.829 244 Q CB -0.015 28.115 28.738 -1.013 0.000 0.894 244 Q HN 0.291 nan 8.270 nan 0.000 0.433 245 F N -0.590 119.332 119.950 -0.046 0.000 2.721 245 F HA 0.333 4.861 4.527 0.001 0.000 0.301 245 F C 1.039 176.991 175.800 0.253 0.000 1.096 245 F CA -0.233 57.826 58.000 0.099 0.000 1.308 245 F CB 0.542 39.598 39.000 0.094 0.000 1.086 245 F HN 0.023 nan 8.300 nan 0.000 0.587 246 G N 0.500 109.532 108.800 0.387 0.000 2.448 246 G HA2 0.482 4.443 3.960 0.001 0.000 0.285 246 G HA3 0.482 4.443 3.960 0.001 0.000 0.285 246 G C -0.550 174.482 174.900 0.220 0.000 1.176 246 G CA -0.389 44.983 45.100 0.453 0.000 0.852 246 G HN 0.102 nan 8.290 nan 0.000 0.530 247 E N 0.000 120.318 120.200 0.197 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.466 56.400 0.111 0.000 0.976 247 E CB 0.000 29.751 29.700 0.085 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440