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 1v0p_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKYHGLEKIG EGTYGVVYKA QNNYGETFAL KXXXXXXXXX XXPSTTIREI DATA SEQUENCE SILKELKHSN IVKLYDVIHT XXXLVLVFEH LDQDLKKLLD VCEGGLESVT DATA SEQUENCE AKSFLLQLLN GIAYCHDRRV LHRDLKPQNL LINREGELKI ADFGLARAFX DATA SEQUENCE XXXXXXXXXX XXLWYRAPDV LMGSKKYSTT IDIWSVGCIF AEMVNGTPLF DATA SEQUENCE PGVSEADQLM RIFRILGTPN SKNWPNVTEL PKYDPNFTVY EPLPWESFLK DATA SEQUENCE GLDESGIDLL SKMLKLDPNQ RITAKQALEH AYFKE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.560 176.600 -0.067 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.758 29.700 0.096 0.000 0.812 3 K N 0.848 121.114 120.400 -0.223 0.000 2.627 3 K HA 0.184 4.506 4.320 0.003 0.000 0.212 3 K C -0.349 175.874 176.600 -0.628 0.000 1.041 3 K CA 0.281 56.317 56.287 -0.419 0.000 1.205 3 K CB -0.093 32.108 32.500 -0.498 0.000 0.936 3 K HN 0.233 nan 8.250 nan 0.000 0.489 4 Y N 1.840 122.102 120.300 -0.062 0.000 2.363 4 Y HA 0.172 4.724 4.550 0.002 0.000 0.325 4 Y C 0.647 176.510 175.900 -0.061 0.000 0.984 4 Y CA -1.253 56.784 58.100 -0.105 0.000 1.248 4 Y CB 0.805 39.189 38.460 -0.127 0.000 1.116 4 Y HN 0.140 nan 8.280 nan 0.000 0.470 5 H N -0.454 118.655 119.070 0.065 0.000 2.669 5 H HA 0.624 5.182 4.556 0.003 0.000 0.318 5 H C 0.969 176.324 175.328 0.046 0.000 1.429 5 H CA -0.902 55.163 56.048 0.029 0.000 1.460 5 H CB 1.336 31.093 29.762 -0.007 0.000 1.784 5 H HN 0.748 nan 8.280 nan 0.000 0.750 6 G N 0.043 108.931 108.800 0.145 0.000 2.198 6 G HA2 -0.281 3.681 3.960 0.003 0.000 0.260 6 G HA3 -0.281 3.681 3.960 0.003 0.000 0.260 6 G C -0.082 174.836 174.900 0.031 0.000 1.025 6 G CA 0.253 45.404 45.100 0.085 0.000 0.769 6 G HN 0.558 nan 8.290 nan 0.000 0.507 7 L N 0.070 121.303 121.223 0.017 0.000 2.543 7 L HA 0.404 4.746 4.340 0.003 0.000 0.285 7 L C 0.757 177.680 176.870 0.089 0.000 1.236 7 L CA 1.354 56.196 54.840 0.004 0.000 0.871 7 L CB 0.662 42.635 42.059 -0.143 0.000 1.121 7 L HN 0.411 nan 8.230 nan 0.000 0.501 8 E N 2.951 123.273 120.200 0.203 0.000 2.415 8 E HA 0.101 4.453 4.350 0.003 0.000 0.302 8 E C -1.222 175.524 176.600 0.244 0.000 0.907 8 E CA -0.738 55.780 56.400 0.198 0.000 0.798 8 E CB 1.035 30.796 29.700 0.101 0.000 1.315 8 E HN 0.374 nan 8.360 nan 0.000 0.396 9 K N 4.525 125.049 120.400 0.207 0.000 2.416 9 K HA 0.142 4.464 4.320 0.003 0.000 0.283 9 K C 0.689 177.274 176.600 -0.025 0.000 1.037 9 K CA 0.139 56.415 56.287 -0.018 0.000 0.995 9 K CB 0.558 33.020 32.500 -0.065 0.000 0.938 9 K HN 0.561 nan 8.250 nan 0.000 0.475 10 I N 2.208 122.741 120.570 -0.063 0.000 2.494 10 I HA 0.051 4.223 4.170 0.003 0.000 0.250 10 I C 1.234 177.317 176.117 -0.056 0.000 1.112 10 I CA 0.836 62.126 61.300 -0.017 0.000 1.438 10 I CB 0.323 38.342 38.000 0.031 0.000 1.111 10 I HN 0.889 nan 8.210 nan 0.000 0.431 11 G N -0.256 108.475 108.800 -0.115 0.000 2.392 11 G HA2 0.202 4.164 3.960 0.003 0.000 0.260 11 G HA3 0.202 4.164 3.960 0.003 0.000 0.260 11 G C -1.637 173.178 174.900 -0.141 0.000 1.226 11 G CA -0.671 44.364 45.100 -0.108 0.000 0.913 11 G HN -0.058 nan 8.290 nan 0.000 0.483 12 E N -0.129 120.009 120.200 -0.104 0.000 2.212 12 E HA 0.591 4.943 4.350 0.003 0.000 0.268 12 E C 0.024 176.571 176.600 -0.088 0.000 0.902 12 E CA -0.463 55.877 56.400 -0.100 0.000 0.779 12 E CB 2.306 31.955 29.700 -0.084 0.000 1.172 12 E HN 0.773 nan 8.360 nan 0.000 0.409 13 G N 0.390 109.140 108.800 -0.082 0.000 3.107 13 G HA2 0.215 4.177 3.960 0.003 0.000 0.232 13 G HA3 0.215 4.177 3.960 0.003 0.000 0.232 13 G C 0.643 175.465 174.900 -0.131 0.000 1.339 13 G CA -0.197 44.851 45.100 -0.087 0.000 1.033 13 G HN 0.355 nan 8.290 nan 0.000 0.567 14 T N -0.457 113.981 114.554 -0.192 0.000 2.746 14 T HA -0.089 4.263 4.350 0.003 0.000 0.267 14 T C 1.284 175.656 174.700 -0.547 0.000 1.039 14 T CA 1.648 63.494 62.100 -0.424 0.000 1.142 14 T CB -0.319 68.180 68.868 -0.615 0.000 0.866 14 T HN 0.390 nan 8.240 nan 0.000 0.444 15 Y N 0.596 120.849 120.300 -0.079 0.000 2.636 15 Y HA 0.525 5.077 4.550 0.003 0.000 0.260 15 Y C 1.271 177.092 175.900 -0.132 0.000 1.177 15 Y CA -0.325 57.677 58.100 -0.162 0.000 1.209 15 Y CB 0.693 38.986 38.460 -0.278 0.000 1.166 15 Y HN 0.375 nan 8.280 nan 0.000 0.531 16 G N -0.153 108.648 108.800 0.001 0.000 2.302 16 G HA2 0.087 4.049 3.960 0.003 0.000 0.264 16 G HA3 0.087 4.049 3.960 0.003 0.000 0.264 16 G C -1.705 173.181 174.900 -0.023 0.000 1.335 16 G CA -0.545 44.552 45.100 -0.006 0.000 0.982 16 G HN 0.161 nan 8.290 nan 0.000 0.473 17 V N 0.388 120.284 119.914 -0.030 0.000 2.465 17 V HA 0.726 4.848 4.120 0.003 0.000 0.279 17 V C 0.079 176.043 176.094 -0.217 0.000 1.045 17 V CA -0.478 61.730 62.300 -0.153 0.000 0.938 17 V CB 1.063 32.773 31.823 -0.189 0.000 0.986 17 V HN 1.075 nan 8.190 nan 0.000 0.467 18 V N 7.716 127.459 119.914 -0.286 0.000 2.472 18 V HA 0.539 4.661 4.120 0.003 0.000 0.290 18 V C -0.706 175.165 176.094 -0.371 0.000 1.037 18 V CA -0.421 61.778 62.300 -0.169 0.000 0.908 18 V CB 1.211 33.007 31.823 -0.045 0.000 0.985 18 V HN 0.897 nan 8.190 nan 0.000 0.454 19 Y N 2.544 122.892 120.300 0.080 0.000 2.524 19 Y HA 0.605 5.157 4.550 0.003 0.000 0.344 19 Y C 0.253 176.195 175.900 0.070 0.000 1.012 19 Y CA -1.305 56.833 58.100 0.062 0.000 1.068 19 Y CB 1.654 40.137 38.460 0.039 0.000 1.249 19 Y HN 0.661 nan 8.280 nan 0.000 0.468 20 K N 1.216 121.728 120.400 0.186 0.000 2.118 20 K HA 0.945 5.267 4.320 0.003 0.000 0.267 20 K C -1.052 175.568 176.600 0.033 0.000 0.991 20 K CA -0.554 55.749 56.287 0.027 0.000 0.916 20 K CB 1.729 34.108 32.500 -0.201 0.000 1.041 20 K HN 0.720 nan 8.250 nan 0.000 0.455 21 A N 1.847 124.667 122.820 -0.000 0.000 2.602 21 A HA 0.408 4.730 4.320 0.003 0.000 0.290 21 A C -1.575 176.027 177.584 0.031 0.000 1.114 21 A CA -0.972 51.071 52.037 0.009 0.000 0.683 21 A CB 1.601 20.621 19.000 0.033 0.000 1.281 21 A HN 0.768 nan 8.150 nan 0.000 0.416 22 Q N 0.434 120.175 119.800 -0.099 0.000 2.348 22 Q HA 0.378 4.720 4.340 0.003 0.000 0.271 22 Q C -0.782 175.158 176.000 -0.101 0.000 1.067 22 Q CA -1.103 54.632 55.803 -0.113 0.000 0.839 22 Q CB 1.770 30.350 28.738 -0.263 0.000 1.354 22 Q HN 0.727 nan 8.270 nan 0.000 0.447 23 N N 0.516 119.291 118.700 0.125 0.000 2.381 23 N HA 0.061 4.803 4.740 0.003 0.000 0.254 23 N C -0.356 175.162 175.510 0.014 0.000 1.264 23 N CA -0.081 53.008 53.050 0.065 0.000 0.942 23 N CB 0.496 39.163 38.487 0.300 0.000 1.190 23 N HN 0.454 nan 8.380 nan 0.000 0.495 24 N N 0.357 118.965 118.700 -0.154 0.000 2.509 24 N HA 0.087 4.829 4.740 0.003 0.000 0.239 24 N C -0.690 174.472 175.510 -0.580 0.000 1.215 24 N CA 0.252 53.125 53.050 -0.294 0.000 0.882 24 N CB -0.177 38.055 38.487 -0.425 0.000 1.189 24 N HN 0.493 nan 8.380 nan 0.000 0.490 25 Y N -1.677 118.665 120.300 0.071 0.000 2.830 25 Y HA 0.339 4.891 4.550 0.003 0.000 0.255 25 Y C 1.526 177.458 175.900 0.054 0.000 1.130 25 Y CA -0.559 57.573 58.100 0.054 0.000 1.217 25 Y CB 0.983 39.473 38.460 0.050 0.000 1.296 25 Y HN 0.172 nan 8.280 nan 0.000 0.571 26 G N 0.543 109.437 108.800 0.157 0.000 2.336 26 G HA2 -0.281 3.681 3.960 0.003 0.000 0.233 26 G HA3 -0.281 3.681 3.960 0.003 0.000 0.233 26 G C 0.112 175.058 174.900 0.078 0.000 1.053 26 G CA 0.062 45.226 45.100 0.108 0.000 0.625 26 G HN 0.378 nan 8.290 nan 0.000 0.511 27 E N 1.706 121.971 120.200 0.108 0.000 2.360 27 E HA 0.451 4.803 4.350 0.003 0.000 0.269 27 E C -0.144 176.422 176.600 -0.056 0.000 1.022 27 E CA 0.368 56.764 56.400 -0.007 0.000 0.887 27 E CB 0.651 30.355 29.700 0.006 0.000 0.990 27 E HN 0.214 nan 8.360 nan 0.000 0.426 28 T N 3.334 117.742 114.554 -0.243 0.000 2.845 28 T HA 0.422 4.774 4.350 0.003 0.000 0.288 28 T C -0.596 173.826 174.700 -0.463 0.000 0.980 28 T CA -0.354 61.614 62.100 -0.221 0.000 1.071 28 T CB 0.196 68.937 68.868 -0.212 0.000 0.941 28 T HN 0.205 nan 8.240 nan 0.000 0.487 29 F N 0.671 120.600 119.950 -0.036 0.000 2.593 29 F HA 0.685 5.214 4.527 0.005 0.000 0.320 29 F C 0.241 176.076 175.800 0.058 0.000 1.060 29 F CA -1.422 56.597 58.000 0.031 0.000 0.940 29 F CB 1.429 40.399 39.000 -0.051 0.000 1.268 29 F HN 0.588 nan 8.300 nan 0.000 0.475 30 A N 2.763 125.822 122.820 0.398 0.000 2.274 30 A HA 0.783 5.105 4.320 0.003 0.000 0.309 30 A C -1.068 176.721 177.584 0.341 0.000 1.226 30 A CA -0.528 51.732 52.037 0.371 0.000 0.853 30 A CB 0.281 19.525 19.000 0.406 0.000 1.146 30 A HN 0.712 nan 8.150 nan 0.000 0.518 31 L N 2.301 123.680 121.223 0.260 0.000 2.329 31 L HA 0.540 4.882 4.340 0.003 0.000 0.279 31 L C 0.237 177.292 176.870 0.308 0.000 1.014 31 L CA -0.618 54.341 54.840 0.198 0.000 0.814 31 L CB 1.819 43.909 42.059 0.052 0.000 1.257 31 L HN 0.879 nan 8.230 nan 0.000 0.424 45 S N 0.745 116.434 115.700 -0.019 0.000 2.448 45 S HA -0.249 4.223 4.470 0.003 0.000 0.247 45 S C 1.529 176.093 174.600 -0.060 0.000 1.033 45 S CA 2.290 60.466 58.200 -0.039 0.000 1.003 45 S CB -0.296 62.896 63.200 -0.014 0.000 0.786 45 S HN 0.518 nan 8.310 nan 0.000 0.495 46 T N 0.316 114.839 114.554 -0.051 0.000 3.014 46 T HA 0.042 4.394 4.350 0.003 0.000 0.263 46 T C 1.708 176.354 174.700 -0.091 0.000 1.078 46 T CA 1.530 63.594 62.100 -0.061 0.000 1.135 46 T CB -0.530 68.312 68.868 -0.044 0.000 0.895 46 T HN 0.639 nan 8.240 nan 0.000 0.480 47 T N 1.776 116.272 114.554 -0.096 0.000 2.770 47 T HA 0.096 4.448 4.350 0.003 0.000 0.263 47 T C 1.863 176.447 174.700 -0.192 0.000 1.039 47 T CA 0.753 62.760 62.100 -0.155 0.000 1.142 47 T CB -0.253 68.555 68.868 -0.099 0.000 0.868 47 T HN 0.304 nan 8.240 nan 0.000 0.435 48 I N 0.907 121.377 120.570 -0.166 0.000 2.194 48 I HA -0.244 3.928 4.170 0.003 0.000 0.246 48 I C 2.872 178.886 176.117 -0.171 0.000 1.093 48 I CA 1.358 62.527 61.300 -0.217 0.000 1.355 48 I CB -0.327 37.496 38.000 -0.295 0.000 1.046 48 I HN 0.113 nan 8.210 nan 0.000 0.413 49 R N 0.642 121.066 120.500 -0.128 0.000 2.083 49 R HA -0.194 4.148 4.340 0.003 0.000 0.237 49 R C 2.203 178.442 176.300 -0.102 0.000 1.137 49 R CA 1.587 57.630 56.100 -0.095 0.000 0.951 49 R CB -0.162 30.095 30.300 -0.072 0.000 0.851 49 R HN 0.294 nan 8.270 nan 0.000 0.434 50 E N 0.547 120.670 120.200 -0.127 0.000 2.077 50 E HA -0.161 4.191 4.350 0.003 0.000 0.193 50 E C 2.062 178.576 176.600 -0.142 0.000 0.989 50 E CA 1.087 57.408 56.400 -0.133 0.000 0.800 50 E CB -0.230 29.369 29.700 -0.168 0.000 0.746 50 E HN 0.423 nan 8.360 nan 0.000 0.452 51 I N 1.043 121.501 120.570 -0.186 0.000 2.163 51 I HA -0.266 3.906 4.170 0.003 0.000 0.240 51 I C 2.594 178.654 176.117 -0.095 0.000 1.081 51 I CA 1.334 62.536 61.300 -0.163 0.000 1.353 51 I CB -0.454 37.426 38.000 -0.200 0.000 1.054 51 I HN 0.064 nan 8.210 nan 0.000 0.407 52 S N 1.337 116.980 115.700 -0.095 0.000 2.387 52 S HA -0.226 4.246 4.470 0.003 0.000 0.230 52 S C 2.119 176.697 174.600 -0.038 0.000 1.035 52 S CA 1.216 59.379 58.200 -0.061 0.000 1.014 52 S CB -0.833 62.333 63.200 -0.057 0.000 0.836 52 S HN 0.393 nan 8.310 nan 0.000 0.466 53 I N 1.371 121.917 120.570 -0.040 0.000 2.335 53 I HA -0.136 4.036 4.170 0.003 0.000 0.251 53 I C 2.160 178.274 176.117 -0.006 0.000 1.129 53 I CA 1.258 62.544 61.300 -0.023 0.000 1.402 53 I CB -0.444 37.538 38.000 -0.030 0.000 1.069 53 I HN 0.379 nan 8.210 nan 0.000 0.424 54 L N 0.233 121.453 121.223 -0.004 0.000 2.353 54 L HA -0.196 4.146 4.340 0.003 0.000 0.220 54 L C 2.252 179.142 176.870 0.034 0.000 1.133 54 L CA 0.909 55.766 54.840 0.029 0.000 0.798 54 L CB -0.587 41.500 42.059 0.046 0.000 0.922 54 L HN 0.181 nan 8.230 nan 0.000 0.445 55 K N -0.019 120.383 120.400 0.004 0.000 2.281 55 K HA -0.161 4.161 4.320 0.003 0.000 0.203 55 K C 1.646 178.250 176.600 0.006 0.000 1.046 55 K CA 0.874 57.156 56.287 -0.009 0.000 0.938 55 K CB 0.039 32.529 32.500 -0.016 0.000 0.737 55 K HN 0.216 nan 8.250 nan 0.000 0.458 56 E N 0.488 120.703 120.200 0.025 0.000 2.502 56 E HA -0.001 4.351 4.350 0.003 0.000 0.194 56 E C 0.046 176.707 176.600 0.102 0.000 1.062 56 E CA 0.331 56.758 56.400 0.045 0.000 0.867 56 E CB 0.085 29.804 29.700 0.032 0.000 0.888 56 E HN 0.307 nan 8.360 nan 0.000 0.510 57 L N 1.823 123.115 121.223 0.115 0.000 2.363 57 L HA 0.151 4.493 4.340 0.003 0.000 0.286 57 L C 0.262 177.207 176.870 0.126 0.000 1.106 57 L CA 0.278 55.255 54.840 0.228 0.000 0.859 57 L CB 0.103 42.276 42.059 0.190 0.000 1.223 57 L HN -0.354 nan 8.230 nan 0.000 0.446 58 K N 3.104 123.563 120.400 0.099 0.000 2.572 58 K HA 0.468 4.790 4.320 0.003 0.000 0.244 58 K C -1.245 175.185 176.600 -0.283 0.000 0.965 58 K CA -0.728 55.520 56.287 -0.065 0.000 0.943 58 K CB 1.624 34.117 32.500 -0.012 0.000 1.154 58 K HN 0.431 nan 8.250 nan 0.000 0.447 59 H N -0.271 118.533 119.070 -0.443 0.000 3.038 59 H HA 0.063 4.621 4.556 0.003 0.000 0.362 59 H C 0.740 175.886 175.328 -0.303 0.000 1.167 59 H CA -0.399 55.300 56.048 -0.581 0.000 1.197 59 H CB 1.584 30.704 29.762 -1.069 0.000 1.840 59 H HN 0.393 nan 8.280 nan 0.000 0.540 60 S N 2.374 117.711 115.700 -0.606 0.000 2.442 60 S HA -0.115 4.357 4.470 0.003 0.000 0.236 60 S C 0.647 175.188 174.600 -0.099 0.000 1.007 60 S CA 1.102 59.124 58.200 -0.298 0.000 0.965 60 S CB -0.046 62.965 63.200 -0.314 0.000 0.773 60 S HN 0.683 nan 8.310 nan 0.000 0.504 61 N N 1.118 119.900 118.700 0.136 0.000 2.251 61 N HA 0.296 5.038 4.740 0.003 0.000 0.217 61 N C -0.803 174.764 175.510 0.095 0.000 1.124 61 N CA 0.054 53.191 53.050 0.144 0.000 0.843 61 N CB 0.488 39.069 38.487 0.156 0.000 1.024 61 N HN 0.387 nan 8.380 nan 0.000 0.501 62 I N 1.375 121.987 120.570 0.069 0.000 2.447 62 I HA 0.227 4.399 4.170 0.003 0.000 0.287 62 I C 0.249 176.396 176.117 0.051 0.000 1.023 62 I CA -0.956 60.374 61.300 0.049 0.000 1.083 62 I CB 1.928 39.928 38.000 -0.000 0.000 1.245 62 I HN -0.332 nan 8.210 nan 0.000 0.434 63 V N 6.319 126.275 119.914 0.068 0.000 2.509 63 V HA -0.078 4.044 4.120 0.003 0.000 0.297 63 V C 0.928 177.121 176.094 0.165 0.000 1.014 63 V CA 0.028 62.380 62.300 0.086 0.000 1.127 63 V CB -0.040 31.787 31.823 0.007 0.000 0.925 63 V HN 0.675 nan 8.190 nan 0.000 0.480 64 K N 4.660 125.137 120.400 0.128 0.000 2.368 64 K HA 0.284 4.606 4.320 0.003 0.000 0.282 64 K C -0.530 176.137 176.600 0.112 0.000 1.035 64 K CA -0.595 55.692 56.287 0.001 0.000 0.973 64 K CB 0.615 32.953 32.500 -0.270 0.000 0.957 64 K HN 0.549 nan 8.250 nan 0.000 0.474 65 L N 5.836 127.084 121.223 0.042 0.000 2.265 65 L HA 0.206 4.548 4.340 0.003 0.000 0.288 65 L C -0.521 176.239 176.870 -0.184 0.000 1.058 65 L CA 0.180 54.955 54.840 -0.107 0.000 0.809 65 L CB 0.645 42.624 42.059 -0.132 0.000 1.179 65 L HN 0.758 nan 8.230 nan 0.000 0.429 66 Y N 1.761 122.033 120.300 -0.046 0.000 2.343 66 Y HA 0.300 4.852 4.550 0.003 0.000 0.294 66 Y C 0.430 176.302 175.900 -0.047 0.000 1.122 66 Y CA 0.087 58.191 58.100 0.007 0.000 1.173 66 Y CB 0.541 39.043 38.460 0.071 0.000 1.077 66 Y HN 0.501 nan 8.280 nan 0.000 0.542 67 D N -1.251 119.172 120.400 0.039 0.000 2.736 67 D HA 0.389 5.031 4.640 0.003 0.000 0.223 67 D C -1.562 174.707 176.300 -0.050 0.000 1.231 67 D CA -0.258 53.752 54.000 0.015 0.000 0.818 67 D CB 3.123 43.954 40.800 0.052 0.000 1.587 67 D HN -0.331 nan 8.370 nan 0.000 0.463 68 V N 2.266 122.187 119.914 0.012 0.000 2.417 68 V HA 0.568 4.690 4.120 0.003 0.000 0.291 68 V C 0.117 176.318 176.094 0.178 0.000 1.024 68 V CA -0.615 61.712 62.300 0.047 0.000 0.861 68 V CB 1.634 33.466 31.823 0.016 0.000 0.985 68 V HN 0.392 nan 8.190 nan 0.000 0.436 69 I N 5.744 126.419 120.570 0.176 0.000 2.439 69 I HA 0.483 4.655 4.170 0.003 0.000 0.285 69 I C -0.669 175.576 176.117 0.213 0.000 1.021 69 I CA -0.390 60.999 61.300 0.150 0.000 1.091 69 I CB 1.268 39.303 38.000 0.059 0.000 1.242 69 I HN 0.750 nan 8.210 nan 0.000 0.439 70 H N 3.409 122.489 119.070 0.017 0.000 2.622 70 H HA 0.823 5.380 4.556 0.002 0.000 0.363 70 H C -0.882 174.457 175.328 0.019 0.000 1.151 70 H CA -1.053 55.008 56.048 0.022 0.000 1.184 70 H CB 1.811 31.587 29.762 0.023 0.000 1.643 70 H HN 0.377 nan 8.280 nan 0.000 0.531 76 V N 5.652 125.621 119.914 0.091 0.000 2.495 76 V HA 0.590 4.712 4.120 0.003 0.000 0.298 76 V C -0.288 175.823 176.094 0.028 0.000 1.031 76 V CA -0.536 61.805 62.300 0.069 0.000 0.871 76 V CB 1.922 33.766 31.823 0.034 0.000 0.988 76 V HN 0.623 nan 8.190 nan 0.000 0.432 77 L N 4.962 126.200 121.223 0.026 0.000 2.296 77 L HA 0.610 4.952 4.340 0.003 0.000 0.286 77 L C -0.596 176.126 176.870 -0.248 0.000 1.023 77 L CA -0.829 53.924 54.840 -0.145 0.000 0.812 77 L CB 1.845 43.822 42.059 -0.136 0.000 1.223 77 L HN 0.327 nan 8.230 nan 0.000 0.421 78 V N 3.935 123.633 119.914 -0.361 0.000 2.333 78 V HA 0.396 4.518 4.120 0.003 0.000 0.274 78 V C -0.250 175.752 176.094 -0.155 0.000 1.028 78 V CA -0.154 61.993 62.300 -0.256 0.000 0.851 78 V CB 0.624 32.230 31.823 -0.363 0.000 1.000 78 V HN 0.410 nan 8.190 nan 0.000 0.456 79 F N 1.420 121.535 119.950 0.275 0.000 2.556 79 F HA 0.449 4.978 4.527 0.004 0.000 0.327 79 F C 0.746 176.857 175.800 0.518 0.000 1.059 79 F CA -1.008 57.214 58.000 0.371 0.000 0.953 79 F CB 1.222 40.358 39.000 0.225 0.000 1.227 79 F HN 0.430 nan 8.300 nan 0.000 0.478 80 E N 0.820 121.475 120.200 0.758 0.000 2.760 80 E HA -0.189 4.163 4.350 0.003 0.000 0.268 80 E C -1.212 175.588 176.600 0.332 0.000 0.935 80 E CA 0.452 57.146 56.400 0.489 0.000 0.960 80 E CB 0.227 30.125 29.700 0.330 0.000 0.931 80 E HN 0.591 nan 8.360 nan 0.000 0.483 81 H N 3.396 122.527 119.070 0.102 0.000 2.489 81 H HA 0.503 5.060 4.556 0.003 0.000 0.343 81 H C -1.345 173.995 175.328 0.021 0.000 1.086 81 H CA -0.728 55.356 56.048 0.061 0.000 1.198 81 H CB 0.643 30.425 29.762 0.033 0.000 1.490 81 H HN 0.318 nan 8.280 nan 0.000 0.504 82 L N 3.513 124.425 121.223 -0.518 0.000 2.323 82 L HA 0.256 4.598 4.340 0.003 0.000 0.265 82 L C 0.744 177.303 176.870 -0.519 0.000 1.012 82 L CA -0.596 54.020 54.840 -0.374 0.000 0.820 82 L CB 1.925 43.870 42.059 -0.190 0.000 1.334 82 L HN 0.863 nan 8.230 nan 0.000 0.427 83 D N -0.443 119.806 120.400 -0.251 0.000 2.354 83 D HA -0.004 4.638 4.640 0.003 0.000 0.209 83 D C 0.287 176.527 176.300 -0.101 0.000 1.015 83 D CA 0.334 54.241 54.000 -0.155 0.000 0.867 83 D CB 0.644 41.434 40.800 -0.017 0.000 0.933 83 D HN 0.542 nan 8.370 nan 0.000 0.520 84 Q N 0.217 119.950 119.800 -0.111 0.000 2.482 84 Q HA 0.399 4.741 4.340 0.003 0.000 0.286 84 Q C -2.108 173.831 176.000 -0.102 0.000 1.007 84 Q CA -0.839 54.919 55.803 -0.076 0.000 0.801 84 Q CB 2.153 30.865 28.738 -0.044 0.000 1.455 84 Q HN -0.003 nan 8.270 nan 0.000 0.398 85 D N 1.137 121.485 120.400 -0.088 0.000 2.533 85 D HA 0.190 4.832 4.640 0.003 0.000 0.247 85 D C 0.148 176.385 176.300 -0.106 0.000 1.056 85 D CA -0.762 53.169 54.000 -0.114 0.000 1.054 85 D CB 0.613 41.350 40.800 -0.104 0.000 1.400 85 D HN 0.549 nan 8.370 nan 0.000 0.533 86 L N 0.345 121.484 121.223 -0.139 0.000 2.109 86 L HA 0.055 4.397 4.340 0.003 0.000 0.207 86 L C 2.154 179.008 176.870 -0.027 0.000 1.086 86 L CA 1.693 56.465 54.840 -0.113 0.000 0.760 86 L CB -0.629 41.333 42.059 -0.163 0.000 0.910 86 L HN 0.624 nan 8.230 nan 0.000 0.437 87 K N -0.207 120.176 120.400 -0.028 0.000 2.044 87 K HA -0.289 4.033 4.320 0.003 0.000 0.210 87 K C 2.318 178.932 176.600 0.023 0.000 1.049 87 K CA 1.974 58.269 56.287 0.014 0.000 0.927 87 K CB -0.170 32.336 32.500 0.009 0.000 0.713 87 K HN 0.298 nan 8.250 nan 0.000 0.443 88 K N 0.443 120.846 120.400 0.004 0.000 2.032 88 K HA -0.172 4.150 4.320 0.003 0.000 0.209 88 K C 2.243 178.860 176.600 0.029 0.000 1.048 88 K CA 1.340 57.634 56.287 0.012 0.000 0.927 88 K CB -0.146 32.352 32.500 -0.002 0.000 0.712 88 K HN 0.105 nan 8.250 nan 0.000 0.441 89 L N 1.209 122.453 121.223 0.035 0.000 2.083 89 L HA -0.156 4.186 4.340 0.003 0.000 0.209 89 L C 1.977 178.892 176.870 0.075 0.000 1.083 89 L CA 1.384 56.265 54.840 0.069 0.000 0.752 89 L CB -0.174 41.954 42.059 0.116 0.000 0.899 89 L HN 0.189 nan 8.230 nan 0.000 0.433 90 L N -1.214 120.052 121.223 0.073 0.000 2.093 90 L HA -0.172 4.170 4.340 0.003 0.000 0.208 90 L C 2.097 179.002 176.870 0.058 0.000 1.085 90 L CA 0.889 55.773 54.840 0.074 0.000 0.755 90 L CB -0.736 41.372 42.059 0.082 0.000 0.904 90 L HN 0.212 nan 8.230 nan 0.000 0.435 91 D N -0.206 120.226 120.400 0.053 0.000 2.144 91 D HA -0.140 4.502 4.640 0.003 0.000 0.199 91 D C 2.224 178.547 176.300 0.037 0.000 0.984 91 D CA 1.718 55.745 54.000 0.046 0.000 0.834 91 D CB 0.014 40.839 40.800 0.042 0.000 0.955 91 D HN 0.342 nan 8.370 nan 0.000 0.465 92 V N -1.537 118.399 119.914 0.037 0.000 2.878 92 V HA 0.100 4.222 4.120 0.003 0.000 0.250 92 V C 1.213 177.325 176.094 0.031 0.000 1.075 92 V CA -0.134 62.185 62.300 0.031 0.000 1.096 92 V CB -0.657 31.184 31.823 0.030 0.000 0.724 92 V HN -0.008 nan 8.190 nan 0.000 0.467 93 C N 3.100 122.422 119.300 0.037 0.000 2.644 93 C HA 0.396 4.858 4.460 0.003 0.000 0.417 93 C C 0.549 175.555 174.990 0.027 0.000 1.304 93 C CA -0.453 58.586 59.018 0.035 0.000 2.035 93 C CB -0.483 27.285 27.740 0.048 0.000 2.673 93 C HN 0.725 nan 8.230 nan 0.000 0.602 94 E N 1.860 122.072 120.200 0.020 0.000 2.114 94 E HA 0.471 4.823 4.350 0.003 0.000 0.266 94 E C 0.542 177.147 176.600 0.009 0.000 0.896 94 E CA -0.143 56.265 56.400 0.013 0.000 0.750 94 E CB 0.992 30.697 29.700 0.009 0.000 1.121 94 E HN 1.032 nan 8.360 nan 0.000 0.413 95 G N 2.572 111.375 108.800 0.006 0.000 2.160 95 G HA2 -0.064 3.898 3.960 0.003 0.000 0.251 95 G HA3 -0.064 3.898 3.960 0.003 0.000 0.251 95 G C 0.579 175.480 174.900 0.003 0.000 1.008 95 G CA 0.236 45.336 45.100 -0.001 0.000 0.724 95 G HN 1.422 nan 8.290 nan 0.000 0.514 96 G N -1.977 106.832 108.800 0.015 0.000 2.541 96 G HA2 0.250 4.212 3.960 0.003 0.000 0.686 96 G HA3 0.250 4.212 3.960 0.003 0.000 0.686 96 G C -0.340 174.580 174.900 0.033 0.000 1.286 96 G CA -0.402 44.713 45.100 0.026 0.000 0.894 96 G HN 1.125 nan 8.290 nan 0.000 0.575 97 L N 0.469 121.720 121.223 0.047 0.000 2.399 97 L HA 0.464 4.806 4.340 0.003 0.000 0.265 97 L C 1.154 178.031 176.870 0.012 0.000 1.089 97 L CA -1.029 53.832 54.840 0.035 0.000 0.802 97 L CB 0.841 42.933 42.059 0.054 0.000 1.180 97 L HN 0.587 nan 8.230 nan 0.000 0.454 98 E N 0.513 120.704 120.200 -0.015 0.000 2.467 98 E HA -0.092 4.260 4.350 0.003 0.000 0.264 98 E C 0.966 177.554 176.600 -0.020 0.000 1.020 98 E CA 0.476 56.861 56.400 -0.026 0.000 0.945 98 E CB 0.806 30.477 29.700 -0.049 0.000 0.942 98 E HN 0.723 nan 8.360 nan 0.000 0.449 99 S N 1.639 117.337 115.700 -0.003 0.000 2.423 99 S HA -0.112 4.360 4.470 0.003 0.000 0.231 99 S C 1.684 176.282 174.600 -0.004 0.000 1.014 99 S CA 0.979 59.196 58.200 0.028 0.000 0.965 99 S CB -0.017 63.207 63.200 0.040 0.000 0.785 99 S HN 0.332 nan 8.310 nan 0.000 0.495 100 V N 1.758 121.640 119.914 -0.052 0.000 2.591 100 V HA -0.075 4.047 4.120 0.003 0.000 0.249 100 V C 2.755 178.767 176.094 -0.136 0.000 1.053 100 V CA 1.993 64.242 62.300 -0.085 0.000 1.068 100 V CB -1.236 30.538 31.823 -0.080 0.000 0.689 100 V HN 0.586 nan 8.190 nan 0.000 0.462 101 T N 0.509 114.949 114.554 -0.189 0.000 2.851 101 T HA -0.030 4.322 4.350 0.003 0.000 0.262 101 T C 2.112 176.551 174.700 -0.435 0.000 1.043 101 T CA 1.411 63.267 62.100 -0.407 0.000 1.140 101 T CB -0.307 68.321 68.868 -0.401 0.000 0.872 101 T HN 0.526 nan 8.240 nan 0.000 0.446 102 A N 1.789 124.522 122.820 -0.145 0.000 1.933 102 A HA -0.105 4.217 4.320 0.003 0.000 0.218 102 A C 2.208 179.853 177.584 0.101 0.000 1.175 102 A CA 1.913 53.977 52.037 0.044 0.000 0.628 102 A CB -0.495 18.608 19.000 0.171 0.000 0.814 102 A HN 0.504 nan 8.150 nan 0.000 0.444 103 K N -0.371 120.078 120.400 0.081 0.000 2.057 103 K HA -0.111 4.211 4.320 0.003 0.000 0.206 103 K C 2.300 178.990 176.600 0.149 0.000 1.050 103 K CA 1.611 57.979 56.287 0.135 0.000 0.935 103 K CB -0.264 32.183 32.500 -0.088 0.000 0.715 103 K HN 0.390 nan 8.250 nan 0.000 0.439 104 S N 0.013 115.719 115.700 0.011 0.000 2.356 104 S HA -0.114 4.358 4.470 0.003 0.000 0.223 104 S C 1.829 176.516 174.600 0.146 0.000 1.032 104 S CA 1.014 59.221 58.200 0.010 0.000 1.005 104 S CB -0.503 62.633 63.200 -0.106 0.000 0.867 104 S HN 0.458 nan 8.310 nan 0.000 0.449 105 F N 0.574 120.540 119.950 0.027 0.000 2.095 105 F HA -0.111 4.418 4.527 0.004 0.000 0.298 105 F C 2.330 178.130 175.800 -0.001 0.000 1.104 105 F CA 0.678 58.684 58.000 0.010 0.000 1.232 105 F CB -0.337 38.674 39.000 0.019 0.000 0.987 105 F HN 0.280 nan 8.300 nan 0.000 0.475 106 L N 0.292 121.644 121.223 0.214 0.000 2.013 106 L HA -0.244 4.098 4.340 0.003 0.000 0.212 106 L C 2.192 179.098 176.870 0.060 0.000 1.073 106 L CA 1.479 56.376 54.840 0.094 0.000 0.753 106 L CB -0.847 41.202 42.059 -0.016 0.000 0.890 106 L HN 0.110 nan 8.230 nan 0.000 0.432 107 L N -0.863 120.373 121.223 0.021 0.000 2.017 107 L HA -0.228 4.114 4.340 0.003 0.000 0.208 107 L C 2.474 179.239 176.870 -0.176 0.000 1.073 107 L CA 1.755 56.387 54.840 -0.347 0.000 0.745 107 L CB -0.680 41.127 42.059 -0.420 0.000 0.894 107 L HN 0.415 nan 8.230 nan 0.000 0.432 108 Q N -0.976 118.802 119.800 -0.036 0.000 2.084 108 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 108 Q C 2.220 178.216 176.000 -0.007 0.000 0.978 108 Q CA 1.767 57.571 55.803 0.002 0.000 0.844 108 Q CB -0.463 28.312 28.738 0.061 0.000 0.898 108 Q HN 0.495 nan 8.270 nan 0.000 0.426 109 L N 0.771 121.992 121.223 -0.003 0.000 2.012 109 L HA -0.198 4.144 4.340 0.003 0.000 0.210 109 L C 1.981 178.830 176.870 -0.036 0.000 1.073 109 L CA 1.685 56.517 54.840 -0.014 0.000 0.748 109 L CB -0.482 41.571 42.059 -0.010 0.000 0.891 109 L HN 0.189 nan 8.230 nan 0.000 0.431 110 L N -0.373 120.813 121.223 -0.062 0.000 2.046 110 L HA -0.227 4.115 4.340 0.003 0.000 0.208 110 L C 2.458 179.260 176.870 -0.113 0.000 1.077 110 L CA 1.266 56.056 54.840 -0.083 0.000 0.747 110 L CB -0.834 41.170 42.059 -0.092 0.000 0.896 110 L HN 0.403 nan 8.230 nan 0.000 0.432 111 N N 0.384 119.018 118.700 -0.111 0.000 2.036 111 N HA -0.172 4.570 4.740 0.003 0.000 0.195 111 N C 1.827 177.178 175.510 -0.265 0.000 1.037 111 N CA 1.768 54.764 53.050 -0.091 0.000 0.855 111 N CB -0.737 37.775 38.487 0.042 0.000 1.033 111 N HN 0.393 nan 8.380 nan 0.000 0.423 112 G N 1.589 110.249 108.800 -0.234 0.000 2.476 112 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 112 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 112 G C 1.737 176.432 174.900 -0.343 0.000 1.164 112 G CA 0.743 45.629 45.100 -0.357 0.000 0.768 112 G HN 0.294 nan 8.290 nan 0.000 0.560 113 I N 1.376 121.826 120.570 -0.200 0.000 2.179 113 I HA -0.186 3.986 4.170 0.003 0.000 0.242 113 I C 3.295 179.148 176.117 -0.440 0.000 1.088 113 I CA 1.096 62.228 61.300 -0.281 0.000 1.357 113 I CB -0.216 37.675 38.000 -0.181 0.000 1.051 113 I HN 0.253 nan 8.210 nan 0.000 0.409 114 A N -0.045 122.614 122.820 -0.269 0.000 1.902 114 A HA -0.281 4.041 4.320 0.003 0.000 0.217 114 A C 2.296 179.799 177.584 -0.135 0.000 1.181 114 A CA 1.519 53.460 52.037 -0.160 0.000 0.623 114 A CB -1.064 17.888 19.000 -0.081 0.000 0.818 114 A HN 0.540 nan 8.150 nan 0.000 0.443 115 Y N 0.210 120.307 120.300 -0.338 0.000 2.128 115 Y HA -0.325 4.226 4.550 0.003 0.000 0.284 115 Y C 2.530 178.265 175.900 -0.275 0.000 1.154 115 Y CA 1.944 59.853 58.100 -0.317 0.000 1.149 115 Y CB -0.690 37.439 38.460 -0.551 0.000 0.976 115 Y HN 0.374 nan 8.280 nan 0.000 0.505 116 C N -0.267 118.830 119.300 -0.338 0.000 2.457 116 C HA -0.115 4.347 4.460 0.003 0.000 0.278 116 C C 2.495 177.405 174.990 -0.135 0.000 1.309 116 C CA 1.248 60.019 59.018 -0.412 0.000 1.735 116 C CB -1.501 25.654 27.740 -0.975 0.000 1.992 116 C HN 0.652 nan 8.230 nan 0.000 0.493 117 H N 0.297 119.271 119.070 -0.160 0.000 2.387 117 H HA -0.143 4.415 4.556 0.003 0.000 0.299 117 H C 1.654 176.937 175.328 -0.075 0.000 1.090 117 H CA 1.110 57.127 56.048 -0.051 0.000 1.332 117 H CB -0.060 29.704 29.762 0.004 0.000 1.386 117 H HN 0.406 nan 8.280 nan 0.000 0.516 118 D N 0.557 120.953 120.400 -0.006 0.000 2.221 118 D HA -0.108 4.534 4.640 0.003 0.000 0.204 118 D C 1.520 177.758 176.300 -0.103 0.000 0.982 118 D CA 1.071 55.031 54.000 -0.068 0.000 0.857 118 D CB -0.044 40.678 40.800 -0.131 0.000 0.934 118 D HN 0.343 nan 8.370 nan 0.000 0.475 119 R N -0.269 120.139 120.500 -0.152 0.000 2.359 119 R HA 0.300 4.642 4.340 0.003 0.000 0.231 119 R C 0.102 176.389 176.300 -0.021 0.000 0.913 119 R CA -0.193 55.834 56.100 -0.122 0.000 1.075 119 R CB 0.383 30.554 30.300 -0.215 0.000 1.087 119 R HN -0.017 nan 8.270 nan 0.000 0.515 120 R N -0.429 120.091 120.500 0.033 0.000 3.531 120 R HA -0.127 4.215 4.340 0.003 0.000 0.280 120 R C -0.951 175.460 176.300 0.185 0.000 1.130 120 R CA 0.478 56.649 56.100 0.118 0.000 0.757 120 R CB -2.360 28.027 30.300 0.144 0.000 1.218 120 R HN -0.000 nan 8.270 nan 0.000 0.454 121 V N 2.207 122.209 119.914 0.147 0.000 2.370 121 V HA 0.438 4.560 4.120 0.003 0.000 0.283 121 V C 0.731 177.046 176.094 0.368 0.000 1.023 121 V CA -0.496 61.933 62.300 0.216 0.000 0.857 121 V CB 1.792 33.689 31.823 0.123 0.000 0.985 121 V HN 0.148 nan 8.190 nan 0.000 0.443 122 L N 3.178 124.575 121.223 0.290 0.000 2.334 122 L HA 0.535 4.877 4.340 0.003 0.000 0.270 122 L C 0.857 177.836 176.870 0.181 0.000 1.018 122 L CA -0.651 54.323 54.840 0.223 0.000 0.811 122 L CB 1.863 43.749 42.059 -0.288 0.000 1.271 122 L HN 0.724 nan 8.230 nan 0.000 0.443 123 H N 1.012 119.946 119.070 -0.227 0.000 2.283 123 H HA 0.166 4.724 4.556 0.004 0.000 0.320 123 H C 0.722 175.929 175.328 -0.202 0.000 1.074 123 H CA 0.933 56.636 56.048 -0.575 0.000 1.476 123 H CB 0.469 29.507 29.762 -1.206 0.000 1.465 123 H HN 0.554 nan 8.280 nan 0.000 0.573 124 R N -1.241 119.326 120.500 0.111 0.000 3.653 124 R HA -0.179 4.163 4.340 0.003 0.000 0.485 124 R C -0.555 175.840 176.300 0.159 0.000 0.840 124 R CA 1.195 57.359 56.100 0.107 0.000 1.409 124 R CB -1.577 28.761 30.300 0.063 0.000 2.089 124 R HN 0.427 nan 8.270 nan 0.000 0.482 125 D N 0.586 121.170 120.400 0.306 0.000 2.804 125 D HA 0.272 4.914 4.640 0.003 0.000 0.308 125 D C -0.376 175.865 176.300 -0.099 0.000 1.371 125 D CA -0.157 53.945 54.000 0.169 0.000 0.823 125 D CB 0.338 41.257 40.800 0.199 0.000 1.126 125 D HN 0.112 nan 8.370 nan 0.000 0.467 126 L N 1.519 122.527 121.223 -0.359 0.000 2.426 126 L HA 0.292 4.635 4.340 0.003 0.000 0.271 126 L C 0.522 177.143 176.870 -0.416 0.000 1.169 126 L CA 0.407 54.889 54.840 -0.598 0.000 0.836 126 L CB 0.501 42.268 42.059 -0.486 0.000 1.112 126 L HN 0.111 nan 8.230 nan 0.000 0.465 127 K N 1.524 121.621 120.400 -0.504 0.000 2.642 127 K HA 0.340 4.662 4.320 0.003 0.000 0.290 127 K C -2.810 173.512 176.600 -0.463 0.000 1.006 127 K CA -1.443 54.397 56.287 -0.745 0.000 0.869 127 K CB 1.031 33.166 32.500 -0.608 0.000 1.499 127 K HN -0.068 nan 8.250 nan 0.000 0.403 128 P HA -0.236 nan 4.420 nan 0.000 0.217 128 P C 1.134 178.338 177.300 -0.160 0.000 1.148 128 P CA 1.278 64.257 63.100 -0.202 0.000 0.828 128 P CB 0.189 31.841 31.700 -0.080 0.000 0.783 129 Q N -0.346 119.365 119.800 -0.149 0.000 2.224 129 Q HA -0.151 4.191 4.340 0.003 0.000 0.203 129 Q C 0.664 176.590 176.000 -0.124 0.000 0.970 129 Q CA 1.357 57.090 55.803 -0.115 0.000 0.865 129 Q CB -0.292 28.386 28.738 -0.101 0.000 0.922 129 Q HN 0.358 nan 8.270 nan 0.000 0.445 130 N N -0.909 117.703 118.700 -0.147 0.000 2.238 130 N HA 0.100 4.842 4.740 0.003 0.000 0.222 130 N C -0.593 174.839 175.510 -0.129 0.000 1.133 130 N CA 0.007 52.987 53.050 -0.117 0.000 0.854 130 N CB 0.086 38.542 38.487 -0.052 0.000 1.041 130 N HN 0.053 nan 8.380 nan 0.000 0.510 131 L N 1.375 122.499 121.223 -0.164 0.000 2.272 131 L HA 0.422 4.764 4.340 0.003 0.000 0.284 131 L C -0.273 176.477 176.870 -0.200 0.000 1.045 131 L CA -0.593 54.138 54.840 -0.182 0.000 0.842 131 L CB 0.693 42.623 42.059 -0.215 0.000 1.224 131 L HN 0.040 nan 8.230 nan 0.000 0.430 132 L N 4.261 125.381 121.223 -0.172 0.000 2.357 132 L HA 0.574 4.916 4.340 0.003 0.000 0.273 132 L C -0.248 176.502 176.870 -0.200 0.000 1.080 132 L CA -0.524 54.213 54.840 -0.171 0.000 0.803 132 L CB 1.754 43.728 42.059 -0.142 0.000 1.174 132 L HN 0.461 nan 8.230 nan 0.000 0.443 133 I N 1.527 121.985 120.570 -0.186 0.000 2.582 133 I HA 0.272 4.444 4.170 0.003 0.000 0.292 133 I C -0.381 175.683 176.117 -0.088 0.000 1.066 133 I CA -0.653 60.545 61.300 -0.168 0.000 1.053 133 I CB 2.099 39.962 38.000 -0.229 0.000 1.241 133 I HN 0.669 nan 8.210 nan 0.000 0.421 134 N N 4.483 123.155 118.700 -0.047 0.000 2.495 134 N HA 0.331 5.073 4.740 0.003 0.000 0.294 134 N C 0.575 176.094 175.510 0.015 0.000 1.276 134 N CA -0.565 52.472 53.050 -0.021 0.000 0.973 134 N CB 0.570 39.047 38.487 -0.015 0.000 1.143 134 N HN 0.430 nan 8.380 nan 0.000 0.589 135 R N -1.357 119.153 120.500 0.016 0.000 2.235 135 R HA 0.052 4.394 4.340 0.003 0.000 0.213 135 R C 0.162 176.482 176.300 0.034 0.000 1.059 135 R CA 0.855 56.971 56.100 0.026 0.000 0.997 135 R CB 0.055 30.367 30.300 0.021 0.000 0.884 135 R HN 0.596 nan 8.270 nan 0.000 0.462 136 E N -0.980 119.240 120.200 0.033 0.000 2.437 136 E HA 0.170 4.522 4.350 0.003 0.000 0.189 136 E C 0.536 177.172 176.600 0.061 0.000 1.054 136 E CA 0.483 56.904 56.400 0.035 0.000 0.874 136 E CB 0.858 30.571 29.700 0.020 0.000 1.011 136 E HN 0.380 nan 8.360 nan 0.000 0.474 137 G N 1.223 110.084 108.800 0.102 0.000 2.225 137 G HA2 -0.365 3.597 3.960 0.003 0.000 0.267 137 G HA3 -0.365 3.597 3.960 0.003 0.000 0.267 137 G C -0.237 174.810 174.900 0.244 0.000 1.024 137 G CA 0.201 45.430 45.100 0.215 0.000 0.784 137 G HN 0.340 nan 8.290 nan 0.000 0.507 138 E N -0.660 119.609 120.200 0.116 0.000 2.229 138 E HA 0.528 4.880 4.350 0.003 0.000 0.283 138 E C 0.287 176.895 176.600 0.013 0.000 1.030 138 E CA -0.585 55.856 56.400 0.069 0.000 0.836 138 E CB 1.638 31.350 29.700 0.021 0.000 1.068 138 E HN 0.359 nan 8.360 nan 0.000 0.401 139 L N 3.498 124.715 121.223 -0.011 0.000 2.309 139 L HA 0.406 4.748 4.340 0.003 0.000 0.282 139 L C -0.939 175.890 176.870 -0.069 0.000 1.036 139 L CA -0.400 54.361 54.840 -0.132 0.000 0.806 139 L CB 0.471 42.401 42.059 -0.215 0.000 1.220 139 L HN 0.406 nan 8.230 nan 0.000 0.429 140 K N 6.548 126.899 120.400 -0.081 0.000 2.507 140 K HA 0.457 4.779 4.320 0.003 0.000 0.251 140 K C -1.206 175.376 176.600 -0.029 0.000 0.943 140 K CA -0.612 55.657 56.287 -0.030 0.000 0.794 140 K CB 2.322 34.809 32.500 -0.022 0.000 1.188 140 K HN 0.536 nan 8.250 nan 0.000 0.428 141 I N 2.569 123.159 120.570 0.033 0.000 2.471 141 I HA 0.156 4.328 4.170 0.003 0.000 0.286 141 I C 0.460 176.645 176.117 0.112 0.000 1.079 141 I CA -0.191 61.162 61.300 0.089 0.000 1.398 141 I CB 0.990 39.142 38.000 0.253 0.000 1.403 141 I HN 0.587 nan 8.210 nan 0.000 0.530 142 A N 4.147 126.999 122.820 0.053 0.000 2.303 142 A HA 0.516 4.838 4.320 0.003 0.000 0.317 142 A C 0.311 177.958 177.584 0.104 0.000 1.149 142 A CA -0.300 51.728 52.037 -0.015 0.000 0.822 142 A CB 0.645 19.568 19.000 -0.128 0.000 1.131 142 A HN 0.860 nan 8.150 nan 0.000 0.493 143 D N -1.307 119.100 120.400 0.011 0.000 3.006 143 D HA -0.159 4.483 4.640 0.003 0.000 0.205 143 D C -0.290 175.905 176.300 -0.175 0.000 1.075 143 D CA 1.177 55.182 54.000 0.008 0.000 1.000 143 D CB -1.976 38.865 40.800 0.068 0.000 1.097 143 D HN 0.501 nan 8.370 nan 0.000 0.426 144 F N 0.605 120.487 119.950 -0.114 0.000 2.607 144 F HA 0.299 4.827 4.527 0.003 0.000 0.374 144 F C 1.996 177.740 175.800 -0.094 0.000 1.104 144 F CA 2.186 60.102 58.000 -0.140 0.000 1.296 144 F CB 0.686 39.732 39.000 0.076 0.000 1.085 144 F HN 0.197 nan 8.300 nan 0.000 0.584 145 G N 3.823 112.701 108.800 0.130 0.000 2.225 145 G HA2 -0.320 3.642 3.960 0.003 0.000 0.254 145 G HA3 -0.320 3.642 3.960 0.003 0.000 0.254 145 G C 0.979 175.874 174.900 -0.009 0.000 0.988 145 G CA 0.402 45.571 45.100 0.113 0.000 0.625 145 G HN 0.621 nan 8.290 nan 0.000 0.527 146 L N 0.312 121.507 121.223 -0.046 0.000 2.156 146 L HA 0.151 4.493 4.340 0.003 0.000 0.208 146 L C 3.281 180.115 176.870 -0.060 0.000 1.095 146 L CA 1.447 56.217 54.840 -0.117 0.000 0.770 146 L CB -0.716 41.312 42.059 -0.052 0.000 0.914 146 L HN 0.419 nan 8.230 nan 0.000 0.439 147 A N 0.823 123.691 122.820 0.080 0.000 1.883 147 A HA -0.287 4.035 4.320 0.003 0.000 0.217 147 A C 2.384 180.033 177.584 0.107 0.000 1.186 147 A CA 2.118 54.259 52.037 0.173 0.000 0.624 147 A CB -0.540 18.545 19.000 0.142 0.000 0.822 147 A HN 0.345 nan 8.150 nan 0.000 0.444 148 R N -0.169 120.375 120.500 0.073 0.000 2.080 148 R HA -0.087 4.255 4.340 0.003 0.000 0.236 148 R C 2.263 178.521 176.300 -0.070 0.000 1.137 148 R CA 1.973 58.108 56.100 0.059 0.000 0.943 148 R CB -0.699 29.672 30.300 0.119 0.000 0.846 148 R HN 0.403 nan 8.270 nan 0.000 0.431 149 A N 0.045 122.735 122.820 -0.217 0.000 1.849 149 A HA -0.075 4.247 4.320 0.003 0.000 0.217 149 A C 0.829 178.103 177.584 -0.517 0.000 1.202 149 A CA 1.442 53.191 52.037 -0.480 0.000 0.629 149 A CB -0.725 17.789 19.000 -0.810 0.000 0.834 149 A HN 0.318 nan 8.150 nan 0.000 0.447 165 W N 0.723 121.957 121.300 -0.109 0.000 2.421 165 W HA -0.045 4.617 4.660 0.004 0.000 0.270 165 W C 1.573 177.833 176.519 -0.431 0.000 1.233 165 W CA 0.773 57.915 57.345 -0.339 0.000 1.226 165 W CB -0.704 28.378 29.460 -0.630 0.000 1.121 165 W HN 0.250 nan 8.180 nan 0.000 0.579 166 Y N -0.596 119.947 120.300 0.404 0.000 2.531 166 Y HA 0.278 4.830 4.550 0.003 0.000 0.249 166 Y C 1.059 177.211 175.900 0.419 0.000 1.168 166 Y CA -0.615 57.711 58.100 0.377 0.000 1.226 166 Y CB -0.282 38.309 38.460 0.219 0.000 1.177 166 Y HN -0.408 nan 8.280 nan 0.000 0.527 167 R N 1.279 121.996 120.500 0.362 0.000 2.357 167 R HA 0.586 4.928 4.340 0.003 0.000 0.296 167 R C 0.190 176.449 176.300 -0.068 0.000 1.052 167 R CA -0.337 55.873 56.100 0.184 0.000 0.988 167 R CB 1.097 31.450 30.300 0.087 0.000 1.025 167 R HN 0.171 nan 8.270 nan 0.000 0.469 168 A N 4.848 127.490 122.820 -0.297 0.000 2.386 168 A HA 0.245 4.567 4.320 0.003 0.000 0.248 168 A C -1.332 175.870 177.584 -0.637 0.000 1.082 168 A CA -1.266 50.211 52.037 -0.932 0.000 0.789 168 A CB 0.113 18.831 19.000 -0.471 0.000 1.025 168 A HN 0.478 nan 8.150 nan 0.000 0.490 169 P HA -0.194 nan 4.420 nan 0.000 0.216 169 P C 0.776 178.102 177.300 0.043 0.000 1.150 169 P CA 1.649 64.588 63.100 -0.268 0.000 0.837 169 P CB -0.104 31.533 31.700 -0.105 0.000 0.786 170 D N 0.120 120.592 120.400 0.120 0.000 2.178 170 D HA -0.097 4.545 4.640 0.003 0.000 0.202 170 D C 1.771 178.137 176.300 0.110 0.000 0.974 170 D CA 0.992 55.156 54.000 0.273 0.000 0.841 170 D CB -1.031 39.969 40.800 0.334 0.000 0.953 170 D HN 0.069 nan 8.370 nan 0.000 0.478 171 V N 1.119 121.042 119.914 0.016 0.000 2.379 171 V HA -0.169 3.953 4.120 0.003 0.000 0.245 171 V C 2.860 178.963 176.094 0.015 0.000 1.044 171 V CA 0.956 63.266 62.300 0.016 0.000 1.036 171 V CB -0.597 31.224 31.823 -0.003 0.000 0.664 171 V HN 0.147 nan 8.190 nan 0.000 0.453 172 L N -0.969 120.244 121.223 -0.018 0.000 2.191 172 L HA -0.110 4.232 4.340 0.003 0.000 0.212 172 L C 2.181 179.071 176.870 0.033 0.000 1.103 172 L CA 1.469 56.301 54.840 -0.013 0.000 0.769 172 L CB -0.357 41.659 42.059 -0.073 0.000 0.908 172 L HN 0.308 nan 8.230 nan 0.000 0.438 173 M N -0.760 118.883 119.600 0.071 0.000 2.530 173 M HA 0.160 4.642 4.480 0.003 0.000 0.231 173 M C 1.095 177.446 176.300 0.086 0.000 1.180 173 M CA 0.530 55.897 55.300 0.111 0.000 0.985 173 M CB 0.391 33.093 32.600 0.171 0.000 1.623 173 M HN 0.378 nan 8.290 nan 0.000 0.475 174 G N -0.048 108.791 108.800 0.066 0.000 2.176 174 G HA2 -0.218 3.744 3.960 0.003 0.000 0.232 174 G HA3 -0.218 3.744 3.960 0.003 0.000 0.232 174 G C 0.250 175.187 174.900 0.061 0.000 0.986 174 G CA 0.239 45.373 45.100 0.057 0.000 0.643 174 G HN 0.472 nan 8.290 nan 0.000 0.522 175 S N 0.310 116.055 115.700 0.075 0.000 2.552 175 S HA 0.417 4.889 4.470 0.003 0.000 0.289 175 S C 1.443 176.085 174.600 0.070 0.000 1.304 175 S CA 0.692 58.940 58.200 0.080 0.000 1.063 175 S CB 0.527 63.787 63.200 0.100 0.000 0.848 175 S HN 0.318 nan 8.310 nan 0.000 0.499 176 K N 2.805 123.247 120.400 0.070 0.000 2.355 176 K HA 0.150 4.472 4.320 0.003 0.000 0.198 176 K C 0.349 177.003 176.600 0.091 0.000 1.039 176 K CA -0.262 56.069 56.287 0.073 0.000 1.075 176 K CB 0.140 32.677 32.500 0.061 0.000 0.870 176 K HN 0.504 nan 8.250 nan 0.000 0.540 177 K N 1.579 122.034 120.400 0.091 0.000 2.511 177 K HA -0.109 4.213 4.320 0.003 0.000 0.280 177 K C -0.738 175.946 176.600 0.141 0.000 1.008 177 K CA 0.280 56.633 56.287 0.109 0.000 1.050 177 K CB 0.089 32.642 32.500 0.089 0.000 0.889 177 K HN -0.026 nan 8.250 nan 0.000 0.484 178 Y N 3.144 123.456 120.300 0.021 0.000 2.585 178 Y HA 0.068 4.620 4.550 0.003 0.000 0.354 178 Y C -0.223 175.678 175.900 0.001 0.000 1.024 178 Y CA 0.385 58.494 58.100 0.015 0.000 1.321 178 Y CB 0.410 38.877 38.460 0.011 0.000 1.151 178 Y HN 0.417 nan 8.280 nan 0.000 0.525 179 S N 3.277 118.898 115.700 -0.132 0.000 2.547 179 S HA 0.222 4.694 4.470 0.003 0.000 0.281 179 S C 0.869 175.333 174.600 -0.227 0.000 1.118 179 S CA -0.109 58.018 58.200 -0.122 0.000 0.947 179 S CB 1.060 64.245 63.200 -0.024 0.000 1.053 179 S HN 0.818 nan 8.310 nan 0.000 0.482 180 T N 0.988 115.369 114.554 -0.287 0.000 2.803 180 T HA -0.163 4.189 4.350 0.003 0.000 0.269 180 T C 2.068 176.708 174.700 -0.099 0.000 1.052 180 T CA 2.163 63.996 62.100 -0.444 0.000 1.136 180 T CB -1.510 67.032 68.868 -0.543 0.000 0.864 180 T HN 0.910 nan 8.240 nan 0.000 0.467 181 T N 0.965 115.502 114.554 -0.028 0.000 2.822 181 T HA -0.095 4.257 4.350 0.003 0.000 0.270 181 T C 1.904 176.669 174.700 0.107 0.000 1.064 181 T CA 1.221 63.354 62.100 0.055 0.000 1.131 181 T CB -1.011 67.875 68.868 0.029 0.000 0.858 181 T HN 0.523 nan 8.240 nan 0.000 0.483 182 I N 1.787 122.396 120.570 0.064 0.000 2.179 182 I HA -0.158 4.014 4.170 0.003 0.000 0.242 182 I C 2.497 178.724 176.117 0.184 0.000 1.088 182 I CA 1.720 63.083 61.300 0.105 0.000 1.357 182 I CB -0.416 37.609 38.000 0.040 0.000 1.051 182 I HN 0.184 nan 8.210 nan 0.000 0.409 183 D N 0.768 121.274 120.400 0.177 0.000 2.144 183 D HA -0.124 4.518 4.640 0.003 0.000 0.199 183 D C 2.233 178.660 176.300 0.211 0.000 0.984 183 D CA 1.163 55.284 54.000 0.202 0.000 0.834 183 D CB -0.088 40.904 40.800 0.319 0.000 0.955 183 D HN 0.244 nan 8.370 nan 0.000 0.465 184 I N 0.307 121.018 120.570 0.235 0.000 2.315 184 I HA -0.210 3.962 4.170 0.003 0.000 0.248 184 I C 2.397 178.639 176.117 0.208 0.000 1.117 184 I CA 0.644 62.061 61.300 0.194 0.000 1.404 184 I CB -1.121 36.984 38.000 0.174 0.000 1.071 184 I HN 0.272 nan 8.210 nan 0.000 0.419 185 W N 2.357 123.720 121.300 0.105 0.000 2.335 185 W HA -0.236 4.426 4.660 0.003 0.000 0.311 185 W C 2.518 179.146 176.519 0.183 0.000 1.213 185 W CA 1.924 59.350 57.345 0.135 0.000 1.274 185 W CB -0.241 29.288 29.460 0.114 0.000 1.148 185 W HN 0.113 nan 8.180 nan 0.000 0.498 186 S N 0.788 116.692 115.700 0.340 0.000 2.370 186 S HA -0.194 4.278 4.470 0.003 0.000 0.226 186 S C 1.852 176.530 174.600 0.131 0.000 1.033 186 S CA 1.681 60.044 58.200 0.272 0.000 1.011 186 S CB -0.807 62.513 63.200 0.199 0.000 0.852 186 S HN 0.135 nan 8.310 nan 0.000 0.457 187 V N 1.894 121.860 119.914 0.087 0.000 2.287 187 V HA -0.197 3.925 4.120 0.003 0.000 0.248 187 V C 2.693 178.832 176.094 0.075 0.000 1.053 187 V CA 2.028 64.363 62.300 0.058 0.000 1.027 187 V CB -1.661 30.192 31.823 0.050 0.000 0.646 187 V HN 0.585 nan 8.190 nan 0.000 0.447 188 G N -1.002 107.806 108.800 0.013 0.000 2.476 188 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 188 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 188 G C 1.757 176.628 174.900 -0.047 0.000 1.164 188 G CA 1.474 46.553 45.100 -0.036 0.000 0.768 188 G HN 0.539 nan 8.290 nan 0.000 0.560 189 C N 0.192 119.437 119.300 -0.093 0.000 2.413 189 C HA -0.013 4.449 4.460 0.003 0.000 0.276 189 C C 2.862 177.940 174.990 0.148 0.000 1.248 189 C CA 0.713 59.738 59.018 0.012 0.000 1.742 189 C CB -1.007 26.858 27.740 0.208 0.000 2.017 189 C HN 0.481 nan 8.230 nan 0.000 0.481 190 I N -0.461 120.226 120.570 0.195 0.000 2.353 190 I HA -0.153 4.019 4.170 0.003 0.000 0.248 190 I C 2.337 178.578 176.117 0.206 0.000 1.119 190 I CA 1.303 62.708 61.300 0.176 0.000 1.417 190 I CB -0.510 37.523 38.000 0.056 0.000 1.078 190 I HN 0.359 nan 8.210 nan 0.000 0.421 191 F N 1.772 121.723 119.950 0.001 0.000 2.065 191 F HA -0.370 4.159 4.527 0.003 0.000 0.298 191 F C 2.609 178.388 175.800 -0.035 0.000 1.112 191 F CA 1.324 59.311 58.000 -0.022 0.000 1.212 191 F CB 0.009 38.960 39.000 -0.083 0.000 0.975 191 F HN 0.085 nan 8.300 nan 0.000 0.476 192 A N 0.028 122.814 122.820 -0.057 0.000 1.883 192 A HA -0.312 4.010 4.320 0.003 0.000 0.217 192 A C 2.014 179.554 177.584 -0.072 0.000 1.186 192 A CA 2.027 53.958 52.037 -0.177 0.000 0.624 192 A CB -1.099 17.793 19.000 -0.180 0.000 0.822 192 A HN 0.624 nan 8.150 nan 0.000 0.444 193 E N -0.699 119.504 120.200 0.004 0.000 2.110 193 E HA -0.195 4.157 4.350 0.003 0.000 0.193 193 E C 2.069 178.713 176.600 0.072 0.000 0.988 193 E CA 1.461 57.885 56.400 0.040 0.000 0.804 193 E CB -0.201 29.571 29.700 0.119 0.000 0.745 193 E HN 0.682 nan 8.360 nan 0.000 0.458 194 M N 0.271 119.945 119.600 0.125 0.000 2.117 194 M HA -0.149 4.333 4.480 0.003 0.000 0.262 194 M C 2.533 178.893 176.300 0.099 0.000 1.065 194 M CA 1.496 56.886 55.300 0.150 0.000 1.114 194 M CB -0.293 32.449 32.600 0.236 0.000 1.361 194 M HN 0.227 nan 8.290 nan 0.000 0.408 195 V N -1.242 118.706 119.914 0.057 0.000 2.358 195 V HA -0.162 3.960 4.120 0.003 0.000 0.246 195 V C 1.775 177.854 176.094 -0.024 0.000 1.047 195 V CA 1.944 64.241 62.300 -0.005 0.000 1.035 195 V CB -0.839 30.916 31.823 -0.113 0.000 0.658 195 V HN 0.393 nan 8.190 nan 0.000 0.452 196 N N 0.872 119.549 118.700 -0.038 0.000 2.305 196 N HA 0.182 4.924 4.740 0.003 0.000 0.179 196 N C 1.693 177.191 175.510 -0.020 0.000 1.019 196 N CA 1.801 54.826 53.050 -0.041 0.000 0.869 196 N CB 0.393 38.843 38.487 -0.062 0.000 1.000 196 N HN 0.831 nan 8.380 nan 0.000 0.431 197 G N -0.674 108.124 108.800 -0.003 0.000 2.179 197 G HA2 -0.198 3.764 3.960 0.003 0.000 0.220 197 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 197 G C 0.164 175.068 174.900 0.006 0.000 0.990 197 G CA 0.498 45.607 45.100 0.015 0.000 0.646 197 G HN 0.569 nan 8.290 nan 0.000 0.517 198 T N 0.816 115.355 114.554 -0.025 0.000 2.906 198 T HA 0.672 5.024 4.350 0.003 0.000 0.295 198 T C -2.888 171.750 174.700 -0.103 0.000 1.061 198 T CA -1.303 60.763 62.100 -0.058 0.000 1.000 198 T CB 2.191 71.007 68.868 -0.087 0.000 1.103 198 T HN -0.028 nan 8.240 nan 0.000 0.486 199 P HA 0.082 nan 4.420 nan 0.000 0.264 199 P C 0.483 177.559 177.300 -0.373 0.000 1.183 199 P CA -0.197 62.742 63.100 -0.269 0.000 0.763 199 P CB 0.425 31.762 31.700 -0.605 0.000 0.807 200 L N 3.481 124.443 121.223 -0.435 0.000 2.131 200 L HA 0.187 4.529 4.340 0.003 0.000 0.206 200 L C 0.467 176.854 176.870 -0.806 0.000 1.087 200 L CA 1.534 55.968 54.840 -0.678 0.000 0.767 200 L CB -0.385 41.114 42.059 -0.933 0.000 0.917 200 L HN 0.248 nan 8.230 nan 0.000 0.441 201 F N 0.932 120.703 119.950 -0.299 0.000 2.660 201 F HA 0.385 4.914 4.527 0.003 0.000 0.352 201 F C -2.081 173.419 175.800 -0.500 0.000 1.257 201 F CA -1.756 56.066 58.000 -0.296 0.000 1.200 201 F CB 0.564 39.489 39.000 -0.124 0.000 1.473 201 F HN -0.039 nan 8.300 nan 0.000 0.561 202 P HA 0.129 nan 4.420 nan 0.000 0.225 202 P C 0.626 177.698 177.300 -0.379 0.000 1.813 202 P CA 0.221 62.620 63.100 -1.169 0.000 1.013 202 P CB 0.253 31.340 31.700 -1.022 0.000 1.961 203 G N 0.449 109.238 108.800 -0.018 0.000 2.572 203 G HA2 0.341 4.303 3.960 0.003 0.000 0.261 203 G HA3 0.341 4.303 3.960 0.003 0.000 0.261 203 G C 0.871 175.923 174.900 0.254 0.000 1.197 203 G CA -0.518 44.648 45.100 0.110 0.000 0.870 203 G HN 0.219 nan 8.290 nan 0.000 0.548 204 V N -2.025 117.970 119.914 0.135 0.000 3.528 204 V HA 0.493 4.615 4.120 0.003 0.000 0.294 204 V C 0.632 176.768 176.094 0.070 0.000 1.404 204 V CA 0.805 63.180 62.300 0.125 0.000 1.065 204 V CB -0.710 31.166 31.823 0.089 0.000 0.904 204 V HN 1.111 nan 8.190 nan 0.000 0.435 205 S N -1.717 114.014 115.700 0.052 0.000 2.636 205 S HA 0.431 4.903 4.470 0.003 0.000 0.268 205 S C 0.287 174.893 174.600 0.010 0.000 1.159 205 S CA -0.178 58.037 58.200 0.024 0.000 0.815 205 S CB 1.508 64.716 63.200 0.013 0.000 1.130 205 S HN 0.138 nan 8.310 nan 0.000 0.471 206 E N 0.525 120.725 120.200 0.001 0.000 2.077 206 E HA -0.126 4.226 4.350 0.003 0.000 0.193 206 E C 2.219 178.793 176.600 -0.044 0.000 0.989 206 E CA 1.384 57.775 56.400 -0.015 0.000 0.800 206 E CB -0.372 29.326 29.700 -0.004 0.000 0.746 206 E HN 0.707 nan 8.360 nan 0.000 0.452 207 A N 1.546 124.351 122.820 -0.026 0.000 1.898 207 A HA -0.225 4.097 4.320 0.003 0.000 0.216 207 A C 1.900 179.434 177.584 -0.082 0.000 1.181 207 A CA 1.902 53.919 52.037 -0.032 0.000 0.620 207 A CB -0.458 18.546 19.000 0.005 0.000 0.819 207 A HN 0.196 nan 8.150 nan 0.000 0.442 208 D N -1.450 118.915 120.400 -0.058 0.000 2.149 208 D HA -0.160 4.482 4.640 0.003 0.000 0.201 208 D C 2.053 178.285 176.300 -0.113 0.000 0.972 208 D CA 1.394 55.351 54.000 -0.071 0.000 0.835 208 D CB -0.104 40.681 40.800 -0.026 0.000 0.966 208 D HN 0.362 nan 8.370 nan 0.000 0.476 209 Q N -0.210 119.537 119.800 -0.088 0.000 2.045 209 Q HA -0.137 4.205 4.340 0.003 0.000 0.206 209 Q C 1.970 177.796 176.000 -0.290 0.000 0.991 209 Q CA 1.212 56.947 55.803 -0.112 0.000 0.851 209 Q CB -0.678 28.034 28.738 -0.043 0.000 0.911 209 Q HN 0.345 nan 8.270 nan 0.000 0.418 210 L N -0.637 120.365 121.223 -0.368 0.000 1.989 210 L HA -0.160 4.182 4.340 0.003 0.000 0.211 210 L C 2.127 178.409 176.870 -0.979 0.000 1.071 210 L CA 1.827 56.244 54.840 -0.705 0.000 0.749 210 L CB -0.703 40.974 42.059 -0.637 0.000 0.890 210 L HN 0.354 nan 8.230 nan 0.000 0.431 211 M N -1.106 118.128 119.600 -0.609 0.000 2.117 211 M HA -0.202 4.280 4.480 0.003 0.000 0.262 211 M C 2.417 178.488 176.300 -0.381 0.000 1.065 211 M CA 1.492 56.532 55.300 -0.434 0.000 1.114 211 M CB -1.136 31.359 32.600 -0.175 0.000 1.361 211 M HN 0.205 nan 8.290 nan 0.000 0.408 212 R N -0.181 120.133 120.500 -0.310 0.000 2.105 212 R HA -0.113 4.229 4.340 0.003 0.000 0.239 212 R C 2.163 178.292 176.300 -0.284 0.000 1.135 212 R CA 1.329 57.296 56.100 -0.222 0.000 0.967 212 R CB -0.417 29.825 30.300 -0.097 0.000 0.861 212 R HN 0.348 nan 8.270 nan 0.000 0.442 213 I N -0.400 119.829 120.570 -0.568 0.000 2.163 213 I HA -0.266 3.906 4.170 0.003 0.000 0.240 213 I C 1.885 177.892 176.117 -0.183 0.000 1.081 213 I CA 1.460 62.306 61.300 -0.757 0.000 1.353 213 I CB -0.321 37.261 38.000 -0.696 0.000 1.054 213 I HN 0.130 nan 8.210 nan 0.000 0.407 214 F N 0.815 120.591 119.950 -0.290 0.000 2.171 214 F HA -0.172 4.357 4.527 0.003 0.000 0.300 214 F C 2.629 178.261 175.800 -0.280 0.000 1.090 214 F CA 0.444 58.337 58.000 -0.179 0.000 1.293 214 F CB -0.449 38.516 39.000 -0.058 0.000 1.013 214 F HN -0.028 nan 8.300 nan 0.000 0.486 215 R N 0.319 120.605 120.500 -0.356 0.000 2.249 215 R HA -0.133 4.209 4.340 0.003 0.000 0.230 215 R C 1.728 177.839 176.300 -0.315 0.000 1.121 215 R CA 1.053 56.792 56.100 -0.602 0.000 0.997 215 R CB -0.223 29.708 30.300 -0.616 0.000 0.867 215 R HN 0.438 nan 8.270 nan 0.000 0.465 216 I N -0.990 119.437 120.570 -0.238 0.000 3.565 216 I HA -0.065 4.107 4.170 0.003 0.000 0.287 216 I C 1.592 177.498 176.117 -0.352 0.000 1.193 216 I CA 0.404 61.477 61.300 -0.378 0.000 1.402 216 I CB 0.350 38.071 38.000 -0.466 0.000 1.284 216 I HN 0.023 nan 8.210 nan 0.000 0.454 217 L N 0.310 121.435 121.223 -0.163 0.000 2.556 217 L HA 0.419 4.761 4.340 0.003 0.000 0.226 217 L C 0.634 177.491 176.870 -0.021 0.000 1.089 217 L CA 0.143 54.925 54.840 -0.097 0.000 0.864 217 L CB 0.123 42.236 42.059 0.091 0.000 1.067 217 L HN 0.346 nan 8.230 nan 0.000 0.477 218 G N 0.291 109.097 108.800 0.011 0.000 2.617 218 G HA2 -0.156 3.806 3.960 0.003 0.000 0.686 218 G HA3 -0.156 3.806 3.960 0.003 0.000 0.686 218 G C -0.456 174.385 174.900 -0.100 0.000 1.214 218 G CA -0.954 44.157 45.100 0.018 0.000 0.796 218 G HN -0.131 nan 8.290 nan 0.000 0.654 219 T N 4.432 118.895 114.554 -0.152 0.000 2.851 219 T HA 0.553 4.905 4.350 0.003 0.000 0.298 219 T C -1.564 172.901 174.700 -0.393 0.000 0.977 219 T CA -0.240 61.536 62.100 -0.540 0.000 1.126 219 T CB 1.241 69.957 68.868 -0.254 0.000 0.916 219 T HN 0.596 nan 8.240 nan 0.000 0.529 220 P HA 0.169 nan 4.420 nan 0.000 0.269 220 P C -0.665 176.610 177.300 -0.041 0.000 1.209 220 P CA -0.367 62.661 63.100 -0.120 0.000 0.776 220 P CB 0.442 32.123 31.700 -0.031 0.000 0.876 221 N N -1.336 117.369 118.700 0.009 0.000 2.697 221 N HA 0.270 5.012 4.740 0.003 0.000 0.272 221 N C 0.180 175.677 175.510 -0.022 0.000 1.381 221 N CA -0.942 52.111 53.050 0.006 0.000 0.797 221 N CB 0.133 38.634 38.487 0.025 0.000 1.523 221 N HN -0.009 nan 8.380 nan 0.000 0.518 222 S N -0.829 114.847 115.700 -0.039 0.000 2.555 222 S HA -0.004 4.468 4.470 0.003 0.000 0.230 222 S C 0.866 175.473 174.600 0.012 0.000 0.978 222 S CA 0.619 58.789 58.200 -0.050 0.000 0.934 222 S CB -0.350 62.816 63.200 -0.057 0.000 0.766 222 S HN 0.499 nan 8.310 nan 0.000 0.533 223 K N 2.297 122.716 120.400 0.032 0.000 2.056 223 K HA 0.041 4.363 4.320 0.003 0.000 0.205 223 K C 1.818 178.463 176.600 0.074 0.000 1.035 223 K CA 1.200 57.514 56.287 0.046 0.000 0.955 223 K CB -0.249 32.274 32.500 0.038 0.000 0.769 223 K HN 0.319 nan 8.250 nan 0.000 0.447 224 N N -0.218 118.536 118.700 0.089 0.000 2.457 224 N HA -0.144 4.598 4.740 0.003 0.000 0.180 224 N C -0.260 175.364 175.510 0.190 0.000 1.050 224 N CA 0.578 53.696 53.050 0.114 0.000 0.906 224 N CB 0.098 38.645 38.487 0.100 0.000 0.968 224 N HN 0.250 nan 8.380 nan 0.000 0.445 225 W N 1.627 122.906 121.300 -0.035 0.000 2.330 225 W HA 0.511 5.173 4.660 0.003 0.000 0.286 225 W C -3.173 173.303 176.519 -0.073 0.000 1.019 225 W CA -3.082 54.234 57.345 -0.049 0.000 1.485 225 W CB 0.646 30.064 29.460 -0.070 0.000 1.457 225 W HN -0.143 nan 8.180 nan 0.000 0.359 226 P HA 0.031 nan 4.420 nan 0.000 0.264 226 P C -0.028 177.361 177.300 0.148 0.000 1.193 226 P CA 1.362 64.540 63.100 0.130 0.000 0.763 226 P CB 0.398 32.159 31.700 0.102 0.000 0.810 227 N N -0.596 118.098 118.700 -0.011 0.000 2.979 227 N HA -0.194 4.548 4.740 0.003 0.000 0.234 227 N C 0.716 176.085 175.510 -0.235 0.000 0.938 227 N CA 0.409 53.428 53.050 -0.052 0.000 0.961 227 N CB -1.988 36.533 38.487 0.057 0.000 1.089 227 N HN 0.253 nan 8.380 nan 0.000 0.576 228 V N 1.315 120.860 119.914 -0.616 0.000 2.490 228 V HA -0.235 3.887 4.120 0.003 0.000 0.250 228 V C 2.449 177.984 176.094 -0.930 0.000 1.061 228 V CA 2.671 64.238 62.300 -1.222 0.000 1.064 228 V CB -0.670 30.039 31.823 -1.856 0.000 0.670 228 V HN 0.694 nan 8.190 nan 0.000 0.461 229 T N -2.011 112.101 114.554 -0.736 0.000 3.025 229 T HA -0.166 4.186 4.350 0.003 0.000 0.270 229 T C 1.406 176.024 174.700 -0.137 0.000 1.126 229 T CA 1.550 63.410 62.100 -0.400 0.000 1.105 229 T CB -0.465 68.287 68.868 -0.192 0.000 0.884 229 T HN 0.758 nan 8.240 nan 0.000 0.522 230 E N 0.909 121.019 120.200 -0.150 0.000 2.299 230 E HA 0.166 4.518 4.350 0.003 0.000 0.193 230 E C 0.424 177.008 176.600 -0.026 0.000 0.998 230 E CA -0.039 56.328 56.400 -0.056 0.000 0.851 230 E CB -0.153 29.527 29.700 -0.033 0.000 0.795 230 E HN 0.530 nan 8.360 nan 0.000 0.492 231 L N 2.453 123.645 121.223 -0.052 0.000 2.453 231 L HA 0.026 4.368 4.340 0.003 0.000 0.272 231 L C -1.429 175.469 176.870 0.048 0.000 1.182 231 L CA -1.276 53.568 54.840 0.007 0.000 0.858 231 L CB 0.080 42.134 42.059 -0.009 0.000 1.120 231 L HN -0.194 nan 8.230 nan 0.000 0.474 232 P HA -0.190 nan 4.420 nan 0.000 0.216 232 P C 0.523 177.841 177.300 0.029 0.000 1.154 232 P CA 1.568 64.687 63.100 0.032 0.000 0.865 232 P CB 0.164 31.882 31.700 0.030 0.000 0.789 233 K N -2.581 117.851 120.400 0.053 0.000 2.440 233 K HA 0.092 4.414 4.320 0.003 0.000 0.206 233 K C 0.022 176.646 176.600 0.040 0.000 1.025 233 K CA -0.517 55.790 56.287 0.034 0.000 1.135 233 K CB -0.024 32.510 32.500 0.056 0.000 0.856 233 K HN 0.145 nan 8.250 nan 0.000 0.502 234 Y N 2.193 122.456 120.300 -0.062 0.000 2.425 234 Y HA 0.038 4.590 4.550 0.003 0.000 0.331 234 Y C -0.323 175.403 175.900 -0.290 0.000 1.157 234 Y CA -0.499 57.544 58.100 -0.095 0.000 1.372 234 Y CB 0.574 38.963 38.460 -0.118 0.000 1.253 234 Y HN -0.018 nan 8.280 nan 0.000 0.536 235 D N 7.909 127.310 120.400 -1.665 0.000 2.471 235 D HA 0.320 4.962 4.640 0.003 0.000 0.245 235 D C -2.353 173.044 176.300 -1.506 0.000 1.116 235 D CA -2.510 50.590 54.000 -1.501 0.000 0.853 235 D CB 2.050 41.872 40.800 -1.630 0.000 1.123 235 D HN 0.307 nan 8.370 nan 0.000 0.540 236 P HA 0.037 nan 4.420 nan 0.000 0.234 236 P C 0.601 177.746 177.300 -0.259 0.000 1.167 236 P CA 0.561 63.416 63.100 -0.409 0.000 0.763 236 P CB 0.172 31.782 31.700 -0.149 0.000 0.835 237 N N -1.252 117.241 118.700 -0.346 0.000 2.230 237 N HA 0.067 4.809 4.740 0.003 0.000 0.202 237 N C -0.210 175.220 175.510 -0.134 0.000 1.119 237 N CA -0.389 52.540 53.050 -0.202 0.000 0.851 237 N CB 0.031 38.409 38.487 -0.182 0.000 0.990 237 N HN -0.115 nan 8.380 nan 0.000 0.497 238 F N 1.788 121.648 119.950 -0.148 0.000 2.623 238 F HA -0.081 4.448 4.527 0.003 0.000 0.381 238 F C 1.353 177.109 175.800 -0.073 0.000 1.081 238 F CA 0.355 58.322 58.000 -0.054 0.000 1.293 238 F CB 0.061 39.082 39.000 0.036 0.000 1.006 238 F HN -0.164 nan 8.300 nan 0.000 0.578 239 T N 3.811 118.456 114.554 0.152 0.000 2.908 239 T HA 0.183 4.535 4.350 0.003 0.000 0.301 239 T C -0.043 174.494 174.700 -0.271 0.000 1.019 239 T CA -0.367 61.650 62.100 -0.138 0.000 1.152 239 T CB 0.230 68.926 68.868 -0.287 0.000 0.966 239 T HN 0.287 nan 8.240 nan 0.000 0.540 240 V N 5.579 125.307 119.914 -0.310 0.000 2.353 240 V HA 0.271 4.393 4.120 0.003 0.000 0.264 240 V C -0.506 175.389 176.094 -0.333 0.000 1.049 240 V CA -0.624 61.541 62.300 -0.227 0.000 0.896 240 V CB -0.598 31.162 31.823 -0.105 0.000 1.025 240 V HN 0.737 nan 8.190 nan 0.000 0.475 241 Y N 1.959 122.260 120.300 0.002 0.000 2.361 241 Y HA 0.412 4.964 4.550 0.003 0.000 0.332 241 Y C 0.729 176.615 175.900 -0.024 0.000 1.101 241 Y CA -0.664 57.434 58.100 -0.003 0.000 1.137 241 Y CB 1.208 39.675 38.460 0.012 0.000 1.207 241 Y HN 0.524 nan 8.280 nan 0.000 0.463 242 E N 4.119 124.403 120.200 0.140 0.000 2.338 242 E HA 0.177 4.529 4.350 0.003 0.000 0.272 242 E C -2.351 174.271 176.600 0.036 0.000 1.029 242 E CA -1.992 54.446 56.400 0.064 0.000 0.872 242 E CB 0.639 30.366 29.700 0.045 0.000 1.015 242 E HN 0.307 nan 8.360 nan 0.000 0.417 243 P HA -0.052 nan 4.420 nan 0.000 0.264 243 P C -0.671 176.587 177.300 -0.071 0.000 1.183 243 P CA 0.558 63.624 63.100 -0.057 0.000 0.763 243 P CB 0.343 32.014 31.700 -0.048 0.000 0.807 244 L N 5.332 126.487 121.223 -0.113 0.000 2.375 244 L HA 0.340 4.682 4.340 0.003 0.000 0.271 244 L C -1.865 174.975 176.870 -0.050 0.000 1.107 244 L CA -2.314 52.501 54.840 -0.042 0.000 0.806 244 L CB 0.111 42.166 42.059 -0.006 0.000 1.146 244 L HN 0.184 nan 8.230 nan 0.000 0.447 245 P HA -0.065 nan 4.420 nan 0.000 0.260 245 P C -0.046 177.147 177.300 -0.178 0.000 1.185 245 P CA 0.176 63.236 63.100 -0.066 0.000 0.763 245 P CB 0.252 31.945 31.700 -0.013 0.000 0.776 246 W N 2.689 123.880 121.300 -0.182 0.000 2.290 246 W HA -0.278 4.384 4.660 0.003 0.000 0.323 246 W C 2.047 178.091 176.519 -0.792 0.000 1.260 246 W CA 1.582 58.518 57.345 -0.681 0.000 1.266 246 W CB -1.181 28.059 29.460 -0.366 0.000 1.149 246 W HN 0.485 nan 8.180 nan 0.000 0.482 247 E N 0.107 120.204 120.200 -0.172 0.000 2.169 247 E HA -0.310 4.042 4.350 0.003 0.000 0.202 247 E C 2.162 178.632 176.600 -0.215 0.000 1.016 247 E CA 2.271 58.567 56.400 -0.174 0.000 0.817 247 E CB -0.829 28.825 29.700 -0.076 0.000 0.736 247 E HN 0.362 nan 8.360 nan 0.000 0.462 248 S N 1.035 116.619 115.700 -0.193 0.000 2.368 248 S HA -0.164 4.308 4.470 0.003 0.000 0.224 248 S C 1.713 176.303 174.600 -0.017 0.000 1.029 248 S CA 1.094 59.259 58.200 -0.057 0.000 0.988 248 S CB -0.613 62.616 63.200 0.048 0.000 0.838 248 S HN 0.491 nan 8.310 nan 0.000 0.462 249 F N 0.028 119.932 119.950 -0.076 0.000 2.641 249 F HA 0.631 5.160 4.527 0.003 0.000 0.302 249 F C 0.176 175.913 175.800 -0.103 0.000 1.098 249 F CA -0.866 57.074 58.000 -0.101 0.000 1.318 249 F CB -0.071 38.848 39.000 -0.134 0.000 1.035 249 F HN 0.001 nan 8.300 nan 0.000 0.551 250 L N 1.703 122.757 121.223 -0.282 0.000 2.669 250 L HA 0.306 4.648 4.340 0.003 0.000 0.273 250 L C -0.421 176.338 176.870 -0.185 0.000 1.441 250 L CA -0.412 54.282 54.840 -0.244 0.000 0.745 250 L CB 0.685 42.528 42.059 -0.361 0.000 1.044 250 L HN -0.043 nan 8.230 nan 0.000 0.523 251 K N 0.542 120.870 120.400 -0.120 0.000 2.448 251 K HA 0.418 4.740 4.320 0.003 0.000 0.278 251 K C 1.168 177.721 176.600 -0.078 0.000 1.009 251 K CA 1.081 57.315 56.287 -0.089 0.000 0.995 251 K CB 0.854 33.319 32.500 -0.059 0.000 0.917 251 K HN 0.489 nan 8.250 nan 0.000 0.481 252 G N 1.956 110.716 108.800 -0.067 0.000 2.349 252 G HA2 -0.249 3.713 3.960 0.003 0.000 0.213 252 G HA3 -0.249 3.713 3.960 0.003 0.000 0.213 252 G C -0.360 174.510 174.900 -0.049 0.000 1.044 252 G CA -0.333 44.737 45.100 -0.049 0.000 0.633 252 G HN 0.471 nan 8.290 nan 0.000 0.506 253 L N 3.406 124.579 121.223 -0.084 0.000 2.462 253 L HA 0.516 4.858 4.340 0.003 0.000 0.272 253 L C 0.868 177.702 176.870 -0.060 0.000 1.166 253 L CA -0.027 54.762 54.840 -0.085 0.000 0.880 253 L CB 0.199 42.137 42.059 -0.202 0.000 1.142 253 L HN 0.588 nan 8.230 nan 0.000 0.473 254 D N 2.198 122.599 120.400 0.001 0.000 2.369 254 D HA -0.022 4.620 4.640 0.003 0.000 0.241 254 D C 0.662 176.956 176.300 -0.010 0.000 1.271 254 D CA 0.084 54.090 54.000 0.010 0.000 0.942 254 D CB 0.549 41.377 40.800 0.046 0.000 1.129 254 D HN 0.639 nan 8.370 nan 0.000 0.476 255 E N -0.837 119.360 120.200 -0.005 0.000 2.150 255 E HA -0.144 4.208 4.350 0.003 0.000 0.193 255 E C 2.011 178.604 176.600 -0.012 0.000 0.985 255 E CA 1.515 57.902 56.400 -0.023 0.000 0.814 255 E CB -0.121 29.572 29.700 -0.012 0.000 0.752 255 E HN 0.556 nan 8.360 nan 0.000 0.466 256 S N -0.500 115.232 115.700 0.054 0.000 2.414 256 S HA -0.006 4.466 4.470 0.003 0.000 0.227 256 S C 2.136 176.777 174.600 0.069 0.000 1.022 256 S CA 0.759 59.037 58.200 0.130 0.000 0.958 256 S CB -0.294 63.013 63.200 0.178 0.000 0.797 256 S HN 0.283 nan 8.310 nan 0.000 0.493 257 G N 2.060 110.853 108.800 -0.012 0.000 2.394 257 G HA2 0.032 3.994 3.960 0.003 0.000 0.215 257 G HA3 0.032 3.994 3.960 0.003 0.000 0.215 257 G C 1.393 176.068 174.900 -0.374 0.000 1.165 257 G CA 0.676 45.546 45.100 -0.383 0.000 0.784 257 G HN 0.442 nan 8.290 nan 0.000 0.535 258 I N 1.664 122.056 120.570 -0.297 0.000 2.208 258 I HA -0.152 4.020 4.170 0.003 0.000 0.245 258 I C 2.302 178.142 176.117 -0.461 0.000 1.097 258 I CA 1.730 62.799 61.300 -0.385 0.000 1.363 258 I CB -0.880 36.962 38.000 -0.263 0.000 1.051 258 I HN 0.212 nan 8.210 nan 0.000 0.413 259 D N 0.717 120.940 120.400 -0.295 0.000 2.104 259 D HA -0.228 4.414 4.640 0.003 0.000 0.194 259 D C 2.152 178.238 176.300 -0.356 0.000 0.994 259 D CA 1.110 54.961 54.000 -0.249 0.000 0.830 259 D CB 0.032 40.831 40.800 -0.001 0.000 0.959 259 D HN 0.115 nan 8.370 nan 0.000 0.452 260 L N 0.373 121.295 121.223 -0.502 0.000 1.989 260 L HA -0.062 4.280 4.340 0.003 0.000 0.211 260 L C 2.240 178.887 176.870 -0.372 0.000 1.071 260 L CA 1.574 56.011 54.840 -0.672 0.000 0.749 260 L CB -1.079 40.503 42.059 -0.794 0.000 0.890 260 L HN 0.304 nan 8.230 nan 0.000 0.431 261 L N -0.642 120.382 121.223 -0.333 0.000 2.042 261 L HA -0.253 4.089 4.340 0.003 0.000 0.210 261 L C 2.642 179.216 176.870 -0.493 0.000 1.076 261 L CA 1.955 56.594 54.840 -0.335 0.000 0.749 261 L CB -0.438 41.275 42.059 -0.578 0.000 0.893 261 L HN 0.603 nan 8.230 nan 0.000 0.432 262 S N -1.414 113.789 115.700 -0.828 0.000 2.442 262 S HA -0.202 4.270 4.470 0.003 0.000 0.236 262 S C 1.890 176.251 174.600 -0.398 0.000 1.007 262 S CA 1.133 58.675 58.200 -1.096 0.000 0.965 262 S CB -0.368 61.994 63.200 -1.398 0.000 0.773 262 S HN 0.488 nan 8.310 nan 0.000 0.504 263 K N 0.094 120.328 120.400 -0.277 0.000 2.356 263 K HA 0.331 4.653 4.320 0.003 0.000 0.195 263 K C 1.916 178.484 176.600 -0.054 0.000 1.037 263 K CA 0.444 56.662 56.287 -0.116 0.000 1.014 263 K CB -0.100 32.341 32.500 -0.098 0.000 0.815 263 K HN 0.394 nan 8.250 nan 0.000 0.507 264 M N 0.207 119.757 119.600 -0.084 0.000 2.334 264 M HA 0.005 4.487 4.480 0.003 0.000 0.266 264 M C 0.895 177.198 176.300 0.004 0.000 1.082 264 M CA 1.080 56.368 55.300 -0.020 0.000 1.141 264 M CB 0.332 32.915 32.600 -0.028 0.000 1.380 264 M HN -0.001 nan 8.290 nan 0.000 0.440 265 L N 0.906 122.110 121.223 -0.031 0.000 3.001 265 L HA 0.176 4.518 4.340 0.003 0.000 0.234 265 L C -0.076 177.002 176.870 0.347 0.000 1.321 265 L CA -0.331 54.510 54.840 0.002 0.000 1.138 265 L CB -0.359 41.694 42.059 -0.009 0.000 1.503 265 L HN -0.000 nan 8.230 nan 0.000 0.487 266 K N 0.789 121.360 120.400 0.284 0.000 2.339 266 K HA 0.161 4.483 4.320 0.003 0.000 0.286 266 K C 0.860 177.608 176.600 0.247 0.000 1.050 266 K CA -0.207 56.214 56.287 0.223 0.000 0.956 266 K CB 2.066 34.618 32.500 0.088 0.000 0.990 266 K HN 0.158 nan 8.250 nan 0.000 0.475 267 L N 0.926 122.224 121.223 0.125 0.000 2.072 267 L HA -0.116 4.226 4.340 0.003 0.000 0.205 267 L C 1.053 177.397 176.870 -0.877 0.000 1.079 267 L CA 1.146 55.894 54.840 -0.152 0.000 0.752 267 L CB -0.210 41.865 42.059 0.026 0.000 0.906 267 L HN 0.588 nan 8.230 nan 0.000 0.436 268 D N 0.284 120.089 120.400 -0.991 0.000 2.363 268 D HA 0.005 4.647 4.640 0.003 0.000 0.263 268 D C -1.640 174.296 176.300 -0.607 0.000 1.258 268 D CA -1.737 51.460 54.000 -1.337 0.000 0.907 268 D CB 1.309 41.656 40.800 -0.754 0.000 1.107 268 D HN -0.062 nan 8.370 nan 0.000 0.495 269 P HA -0.117 nan 4.420 nan 0.000 0.218 269 P C 0.786 178.020 177.300 -0.111 0.000 1.148 269 P CA 0.830 63.815 63.100 -0.191 0.000 0.822 269 P CB 0.261 31.894 31.700 -0.112 0.000 0.784 270 N N -0.612 118.014 118.700 -0.124 0.000 2.459 270 N HA -0.094 4.648 4.740 0.003 0.000 0.181 270 N C 1.467 176.952 175.510 -0.042 0.000 1.046 270 N CA 0.840 53.858 53.050 -0.053 0.000 0.904 270 N CB -0.301 38.172 38.487 -0.022 0.000 0.964 270 N HN 0.417 nan 8.380 nan 0.000 0.444 271 Q N -0.101 119.656 119.800 -0.072 0.000 2.356 271 Q HA 0.124 4.466 4.340 0.003 0.000 0.205 271 Q C 0.541 176.539 176.000 -0.003 0.000 0.901 271 Q CA -0.176 55.610 55.803 -0.029 0.000 0.938 271 Q CB 0.692 29.411 28.738 -0.031 0.000 1.081 271 Q HN 0.199 nan 8.270 nan 0.000 0.517 272 R N 1.441 121.940 120.500 -0.000 0.000 2.643 272 R HA 0.172 4.514 4.340 0.003 0.000 0.270 272 R C -0.190 176.136 176.300 0.042 0.000 1.061 272 R CA -0.133 55.991 56.100 0.039 0.000 1.107 272 R CB 0.417 30.758 30.300 0.068 0.000 0.999 272 R HN 0.123 nan 8.270 nan 0.000 0.460 273 I N 2.787 123.383 120.570 0.043 0.000 2.836 273 I HA -0.015 4.157 4.170 0.003 0.000 0.285 273 I C 0.553 176.711 176.117 0.068 0.000 1.174 273 I CA 0.265 61.594 61.300 0.049 0.000 1.405 273 I CB 0.964 38.983 38.000 0.033 0.000 1.385 273 I HN 0.836 nan 8.210 nan 0.000 0.594 274 T N 3.496 118.095 114.554 0.075 0.000 2.824 274 T HA 0.443 4.795 4.350 0.003 0.000 0.277 274 T C 1.029 175.787 174.700 0.096 0.000 0.975 274 T CA -0.145 62.013 62.100 0.097 0.000 0.966 274 T CB 1.497 70.418 68.868 0.089 0.000 1.054 274 T HN 0.709 nan 8.240 nan 0.000 0.533 275 A N 0.828 123.714 122.820 0.109 0.000 1.902 275 A HA -0.039 4.283 4.320 0.003 0.000 0.217 275 A C 2.383 179.995 177.584 0.047 0.000 1.181 275 A CA 1.282 53.354 52.037 0.058 0.000 0.623 275 A CB -0.838 18.162 19.000 0.001 0.000 0.818 275 A HN 0.891 nan 8.150 nan 0.000 0.443 276 K N -0.477 119.954 120.400 0.053 0.000 2.032 276 K HA -0.230 4.092 4.320 0.003 0.000 0.209 276 K C 2.241 178.880 176.600 0.065 0.000 1.048 276 K CA 1.953 58.267 56.287 0.046 0.000 0.927 276 K CB -0.280 32.247 32.500 0.045 0.000 0.712 276 K HN 0.653 nan 8.250 nan 0.000 0.441 277 Q N -0.042 119.805 119.800 0.078 0.000 2.172 277 Q HA -0.035 4.307 4.340 0.003 0.000 0.200 277 Q C 2.111 178.195 176.000 0.141 0.000 0.964 277 Q CA 1.089 56.950 55.803 0.096 0.000 0.855 277 Q CB -0.087 28.703 28.738 0.087 0.000 0.918 277 Q HN 0.331 nan 8.270 nan 0.000 0.444 278 A N 0.900 123.799 122.820 0.133 0.000 1.933 278 A HA -0.153 4.169 4.320 0.003 0.000 0.218 278 A C 2.013 179.785 177.584 0.313 0.000 1.175 278 A CA 1.052 53.201 52.037 0.186 0.000 0.628 278 A CB -0.644 18.433 19.000 0.127 0.000 0.814 278 A HN 0.307 nan 8.150 nan 0.000 0.444 279 L N -0.562 120.760 121.223 0.164 0.000 2.191 279 L HA -0.127 4.215 4.340 0.003 0.000 0.212 279 L C 1.810 178.784 176.870 0.174 0.000 1.103 279 L CA 0.876 55.757 54.840 0.069 0.000 0.769 279 L CB -0.305 41.724 42.059 -0.049 0.000 0.908 279 L HN 0.251 nan 8.230 nan 0.000 0.438 280 E N -1.512 118.799 120.200 0.185 0.000 2.489 280 E HA 0.023 4.375 4.350 0.003 0.000 0.193 280 E C 0.401 177.114 176.600 0.189 0.000 1.057 280 E CA 0.129 56.619 56.400 0.150 0.000 0.866 280 E CB -0.217 29.540 29.700 0.093 0.000 0.916 280 E HN 0.345 nan 8.360 nan 0.000 0.500 281 H N -0.300 118.895 119.070 0.209 0.000 2.615 281 H HA 0.200 4.758 4.556 0.003 0.000 0.363 281 H C 1.127 176.531 175.328 0.127 0.000 1.148 281 H CA 0.484 56.621 56.048 0.147 0.000 1.401 281 H CB 1.500 31.332 29.762 0.116 0.000 1.461 281 H HN 0.026 nan 8.280 nan 0.000 0.588 282 A N 4.670 127.317 122.820 -0.289 0.000 1.940 282 A HA -0.270 4.052 4.320 0.003 0.000 0.219 282 A C 2.073 179.689 177.584 0.054 0.000 1.176 282 A CA 1.512 53.483 52.037 -0.111 0.000 0.631 282 A CB -1.039 17.834 19.000 -0.212 0.000 0.814 282 A HN 0.872 nan 8.150 nan 0.000 0.446 283 Y N -0.155 120.172 120.300 0.045 0.000 2.132 283 Y HA -0.290 4.262 4.550 0.003 0.000 0.280 283 Y C 1.517 177.264 175.900 -0.255 0.000 1.193 283 Y CA 2.073 60.080 58.100 -0.155 0.000 1.157 283 Y CB -0.531 37.708 38.460 -0.369 0.000 0.966 283 Y HN 0.310 nan 8.280 nan 0.000 0.511 284 F N -0.209 119.758 119.950 0.030 0.000 2.811 284 F HA 0.093 4.622 4.527 0.003 0.000 0.301 284 F C 1.789 177.534 175.800 -0.091 0.000 1.151 284 F CA 0.596 58.537 58.000 -0.098 0.000 1.412 284 F CB -0.195 38.806 39.000 0.003 0.000 1.113 284 F HN 0.017 nan 8.300 nan 0.000 0.579 285 K N -0.339 120.087 120.400 0.044 0.000 2.313 285 K HA 0.074 4.396 4.320 0.003 0.000 0.197 285 K C 0.891 177.472 176.600 -0.031 0.000 1.061 285 K CA 0.253 56.548 56.287 0.013 0.000 0.980 285 K CB 0.710 33.219 32.500 0.015 0.000 0.888 285 K HN 0.227 nan 8.250 nan 0.000 0.502 286 E N 0.000 120.160 120.200 -0.066 0.000 2.725 286 E HA 0.000 4.352 4.350 0.003 0.000 0.291 286 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 286 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440