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 1m1j_1_F DATA FIRST_RESID 5 DATA SEQUENCE RENCCILDER FGSYCPTTCG IADFFNKYRL TTDGELLEIE GLLQQATNST DATA SEQUENCE GSIEYLIQHI KTIYPSEKQT LPQSIEQLTQ KSKKIIEEII RYENTILAHE DATA SEQUENCE NTIQQLTDMH IMNSNKITQL KQKIAQLESH CQEPCKDTAE IQETTGRDcQ DATA SEQUENCE DIANKGARKS GLYFIKPQKA KQSFLVYcEI DTYGNGWTVL QRRLDGSEDF DATA SEQUENCE RRNWVQYKEG FGHLSPDDTT EFWLGNEKIH LITTQSTLPY ALRIELEDWS DATA SEQUENCE GKKGTADYAV FKVGTEEDKY RLTYAYFIGG EAGDAFDGFN FGDDPSDKSY DATA SEQUENCE TYHNGMRFST FDNDNDNFEG NcAEQDGSGW WMNRcHAGHL NGPYYIGGVY DATA SEQUENCE SRDTGTNSYD NGIIWATWRD RWYSMKKTTM KIIPFNRLS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.006 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 E N 1.421 121.627 120.200 0.010 0.000 2.290 6 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 6 E C 0.412 177.029 176.600 0.028 0.000 0.912 6 E CA 0.838 57.248 56.400 0.016 0.000 0.924 6 E CB 0.219 29.926 29.700 0.012 0.000 0.901 6 E HN 0.443 nan 8.360 nan 0.000 0.487 7 N N 1.019 119.734 118.700 0.024 0.000 2.521 7 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 7 N C 1.761 177.289 175.510 0.029 0.000 1.146 7 N CA 0.576 53.645 53.050 0.031 0.000 0.893 7 N CB -0.614 37.887 38.487 0.023 0.000 0.975 7 N HN 0.231 nan 8.380 nan 0.000 0.451 8 C N -2.027 117.287 119.300 0.023 0.000 2.456 8 C HA 0.271 4.731 4.460 -0.000 0.000 0.279 8 C C 0.947 175.946 174.990 0.016 0.000 1.427 8 C CA -0.936 58.091 59.018 0.014 0.000 1.778 8 C CB -1.441 26.303 27.740 0.007 0.000 1.842 8 C HN 0.554 nan 8.230 nan 0.000 0.531 9 C N 2.433 121.753 119.300 0.034 0.000 2.271 9 C HA 0.749 5.209 4.460 -0.000 0.000 0.323 9 C C -0.433 174.605 174.990 0.080 0.000 1.245 9 C CA -0.666 58.374 59.018 0.038 0.000 1.548 9 C CB -1.480 26.295 27.740 0.059 0.000 2.214 9 C HN 0.627 nan 8.230 nan 0.000 0.477 10 I N 7.584 128.168 120.570 0.023 0.000 2.531 10 I HA 0.191 4.361 4.170 -0.000 0.000 0.283 10 I C 0.284 176.347 176.117 -0.089 0.000 1.083 10 I CA -0.118 61.215 61.300 0.054 0.000 1.071 10 I CB 1.677 39.716 38.000 0.066 0.000 1.210 10 I HN 0.595 nan 8.210 nan 0.000 0.450 11 L N 3.689 124.723 121.223 -0.315 0.000 2.556 11 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 11 L C 0.318 177.101 176.870 -0.145 0.000 1.089 11 L CA 0.605 55.169 54.840 -0.459 0.000 0.864 11 L CB 0.255 41.657 42.059 -1.094 0.000 1.067 11 L HN 0.544 nan 8.230 nan 0.000 0.477 12 D N 0.295 120.778 120.400 0.137 0.000 2.328 12 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 12 D C 0.447 176.912 176.300 0.276 0.000 1.324 12 D CA -0.095 54.049 54.000 0.241 0.000 0.966 12 D CB 1.002 42.004 40.800 0.335 0.000 1.324 12 D HN 0.090 nan 8.370 nan 0.000 0.549 13 E N 0.995 121.292 120.200 0.163 0.000 2.394 13 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 13 E C 1.362 178.036 176.600 0.122 0.000 1.029 13 E CA 1.023 57.496 56.400 0.122 0.000 0.855 13 E CB 0.353 30.097 29.700 0.074 0.000 0.770 13 E HN 0.407 nan 8.360 nan 0.000 0.527 14 R N -0.787 119.824 120.500 0.186 0.000 2.156 14 R HA 0.049 4.389 4.340 -0.000 0.000 0.207 14 R C 1.238 177.516 176.300 -0.038 0.000 1.040 14 R CA 0.582 56.732 56.100 0.082 0.000 1.013 14 R CB 0.159 30.530 30.300 0.117 0.000 0.931 14 R HN 0.120 nan 8.270 nan 0.000 0.465 15 F N 0.076 120.053 119.950 0.044 0.000 2.695 15 F HA 0.323 4.850 4.527 -0.000 0.000 0.303 15 F C 1.476 177.267 175.800 -0.016 0.000 1.091 15 F CA 0.492 58.490 58.000 -0.003 0.000 1.300 15 F CB 0.501 39.475 39.000 -0.042 0.000 1.071 15 F HN 0.170 nan 8.300 nan 0.000 0.578 16 G N 0.326 109.241 108.800 0.190 0.000 2.499 16 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 16 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 16 G C -0.022 174.995 174.900 0.195 0.000 1.251 16 G CA -0.423 44.756 45.100 0.132 0.000 0.917 16 G HN 0.556 nan 8.290 nan 0.000 0.580 17 S N -0.505 115.272 115.700 0.129 0.000 2.592 17 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 17 S C -0.621 174.077 174.600 0.165 0.000 1.326 17 S CA -0.058 58.247 58.200 0.175 0.000 1.024 17 S CB 1.361 64.615 63.200 0.090 0.000 0.921 17 S HN 0.920 nan 8.310 nan 0.000 0.527 18 Y N -0.147 120.160 120.300 0.012 0.000 2.335 18 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 18 Y C 0.095 175.989 175.900 -0.009 0.000 0.977 18 Y CA -1.097 57.004 58.100 0.001 0.000 1.114 18 Y CB 1.426 39.880 38.460 -0.009 0.000 1.182 18 Y HN 0.857 nan 8.280 nan 0.000 0.463 19 C N 4.027 123.367 119.300 0.067 0.000 2.712 19 C HA 0.573 5.033 4.460 -0.000 0.000 0.308 19 C C -2.039 172.961 174.990 0.017 0.000 1.201 19 C CA -1.747 57.290 59.018 0.031 0.000 1.554 19 C CB 1.321 29.061 27.740 -0.000 0.000 2.117 19 C HN 0.661 nan 8.230 nan 0.000 0.480 20 P HA 0.158 nan 4.420 nan 0.000 0.266 20 P C 0.109 177.406 177.300 -0.005 0.000 1.193 20 P CA 0.280 63.380 63.100 0.001 0.000 0.770 20 P CB 0.390 32.078 31.700 -0.021 0.000 0.836 21 T N -0.054 114.501 114.554 0.000 0.000 2.860 21 T HA 0.105 4.455 4.350 -0.000 0.000 0.299 21 T C 1.365 176.065 174.700 -0.001 0.000 1.045 21 T CA 0.198 62.295 62.100 -0.004 0.000 1.071 21 T CB 0.038 68.906 68.868 0.000 0.000 0.985 21 T HN 0.602 nan 8.240 nan 0.000 0.537 22 T N 0.624 115.174 114.554 -0.007 0.000 3.320 22 T HA -0.023 4.327 4.350 -0.000 0.000 0.258 22 T C 1.682 176.387 174.700 0.007 0.000 1.176 22 T CA 0.787 62.882 62.100 -0.008 0.000 1.037 22 T CB -1.375 67.481 68.868 -0.021 0.000 0.958 22 T HN 0.716 nan 8.240 nan 0.000 0.545 23 C N -0.649 118.663 119.300 0.020 0.000 2.535 23 C HA 0.552 5.012 4.460 -0.000 0.000 0.310 23 C C 3.009 178.034 174.990 0.059 0.000 1.344 23 C CA -0.123 58.916 59.018 0.036 0.000 1.831 23 C CB -0.947 26.810 27.740 0.029 0.000 2.284 23 C HN 0.555 nan 8.230 nan 0.000 0.523 24 G N 0.965 109.795 108.800 0.050 0.000 2.534 24 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 24 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 24 G C 1.364 176.325 174.900 0.101 0.000 1.128 24 G CA 0.603 45.743 45.100 0.067 0.000 0.784 24 G HN 0.412 nan 8.290 nan 0.000 0.542 25 I N 0.999 121.617 120.570 0.080 0.000 2.585 25 I HA 0.125 4.295 4.170 -0.000 0.000 0.254 25 I C 2.948 179.158 176.117 0.155 0.000 1.129 25 I CA 0.921 62.280 61.300 0.099 0.000 1.455 25 I CB -0.694 37.317 38.000 0.019 0.000 1.111 25 I HN 0.219 nan 8.210 nan 0.000 0.433 26 A N 0.130 123.017 122.820 0.112 0.000 1.970 26 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 26 A C 1.878 179.583 177.584 0.202 0.000 1.170 26 A CA 1.200 53.320 52.037 0.139 0.000 0.645 26 A CB -0.337 18.708 19.000 0.075 0.000 0.816 26 A HN 0.302 nan 8.150 nan 0.000 0.447 27 D N -1.470 119.036 120.400 0.175 0.000 2.277 27 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 27 D C 1.226 177.652 176.300 0.211 0.000 0.962 27 D CA 0.776 54.874 54.000 0.163 0.000 0.865 27 D CB -0.085 40.793 40.800 0.131 0.000 0.939 27 D HN 0.480 nan 8.370 nan 0.000 0.510 28 F N -0.074 119.945 119.950 0.116 0.000 2.743 28 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 28 F C 1.291 177.201 175.800 0.183 0.000 1.131 28 F CA -0.021 58.048 58.000 0.115 0.000 1.426 28 F CB 0.036 39.084 39.000 0.079 0.000 1.116 28 F HN -0.239 nan 8.300 nan 0.000 0.583 29 F N 0.513 120.496 119.950 0.055 0.000 2.731 29 F HA 0.198 4.725 4.527 -0.000 0.000 0.304 29 F C 1.229 177.051 175.800 0.036 0.000 1.133 29 F CA 0.384 58.405 58.000 0.035 0.000 1.380 29 F CB -0.511 38.528 39.000 0.066 0.000 1.079 29 F HN -0.053 nan 8.300 nan 0.000 0.550 30 N N -0.540 118.148 118.700 -0.020 0.000 2.360 30 N HA 0.065 4.805 4.740 -0.000 0.000 0.211 30 N C 0.981 176.413 175.510 -0.130 0.000 1.147 30 N CA 0.205 53.211 53.050 -0.073 0.000 0.866 30 N CB 0.233 38.725 38.487 0.010 0.000 1.206 30 N HN 0.254 nan 8.380 nan 0.000 0.478 31 K N -0.201 120.089 120.400 -0.182 0.000 2.476 31 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 31 K C 0.424 176.854 176.600 -0.284 0.000 1.025 31 K CA 0.248 56.404 56.287 -0.217 0.000 1.138 31 K CB 0.447 32.810 32.500 -0.228 0.000 0.860 31 K HN 0.218 nan 8.250 nan 0.000 0.515 32 Y N -0.650 119.387 120.300 -0.439 0.000 3.280 32 Y HA 0.106 4.656 4.550 -0.000 0.000 0.195 32 Y C 1.764 177.436 175.900 -0.380 0.000 0.916 32 Y CA -0.181 57.667 58.100 -0.421 0.000 1.655 32 Y CB 0.263 38.428 38.460 -0.492 0.000 1.472 32 Y HN -0.237 nan 8.280 nan 0.000 0.384 33 R N 0.734 120.990 120.500 -0.407 0.000 2.316 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 33 R C 0.798 176.881 176.300 -0.362 0.000 1.137 33 R CA 1.876 57.661 56.100 -0.525 0.000 1.012 33 R CB -0.222 29.647 30.300 -0.718 0.000 0.859 33 R HN 0.548 nan 8.270 nan 0.000 0.474 34 L N -2.873 118.172 121.223 -0.296 0.000 2.730 34 L HA 0.107 4.447 4.340 -0.000 0.000 0.236 34 L C 1.803 178.552 176.870 -0.203 0.000 1.061 34 L CA 0.181 54.898 54.840 -0.206 0.000 0.898 34 L CB 0.205 42.181 42.059 -0.139 0.000 1.270 34 L HN 0.053 nan 8.230 nan 0.000 0.500 35 T N -0.419 113.999 114.554 -0.226 0.000 2.701 35 T HA -0.150 4.200 4.350 -0.000 0.000 0.263 35 T C 1.495 176.062 174.700 -0.222 0.000 1.040 35 T CA 2.103 64.089 62.100 -0.191 0.000 1.147 35 T CB -0.257 68.507 68.868 -0.173 0.000 0.865 35 T HN 0.385 nan 8.240 nan 0.000 0.426 36 T N -0.535 113.809 114.554 -0.349 0.000 3.287 36 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 36 T C 0.512 175.008 174.700 -0.340 0.000 0.975 36 T CA -0.060 61.829 62.100 -0.352 0.000 0.912 36 T CB -0.075 68.500 68.868 -0.489 0.000 1.071 36 T HN 0.119 nan 8.240 nan 0.000 0.578 37 D N -0.275 119.964 120.400 -0.269 0.000 2.449 37 D HA 0.286 4.926 4.640 -0.000 0.000 0.210 37 D C 2.080 178.296 176.300 -0.141 0.000 1.094 37 D CA 0.426 54.300 54.000 -0.210 0.000 0.846 37 D CB 0.032 40.709 40.800 -0.206 0.000 1.003 37 D HN 0.442 nan 8.370 nan 0.000 0.504 38 G N 0.081 108.803 108.800 -0.131 0.000 2.408 38 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.213 38 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.213 38 G C 0.777 175.628 174.900 -0.082 0.000 1.177 38 G CA -0.005 45.039 45.100 -0.093 0.000 0.802 38 G HN 0.109 nan 8.290 nan 0.000 0.533 39 E N -0.001 120.144 120.200 -0.091 0.000 2.773 39 E HA 0.361 4.711 4.350 -0.000 0.000 0.302 39 E C 0.631 177.187 176.600 -0.074 0.000 1.574 39 E CA -0.057 56.299 56.400 -0.073 0.000 1.775 39 E CB 0.405 30.061 29.700 -0.072 0.000 1.413 39 E HN 0.371 nan 8.360 nan 0.000 0.471 40 L N -1.322 119.859 121.223 -0.071 0.000 3.857 40 L HA 0.164 4.504 4.340 -0.000 0.000 0.369 40 L C 0.239 177.079 176.870 -0.051 0.000 1.105 40 L CA 0.437 55.239 54.840 -0.064 0.000 1.360 40 L CB 0.487 42.496 42.059 -0.083 0.000 1.813 40 L HN 0.206 nan 8.230 nan 0.000 0.630 41 L N -0.290 120.902 121.223 -0.052 0.000 2.577 41 L HA 0.296 4.636 4.340 -0.000 0.000 0.225 41 L C 2.110 178.958 176.870 -0.037 0.000 1.053 41 L CA 1.209 56.023 54.840 -0.042 0.000 0.866 41 L CB -0.086 41.946 42.059 -0.045 0.000 1.132 41 L HN 0.378 nan 8.230 nan 0.000 0.486 42 E N -0.003 120.173 120.200 -0.040 0.000 2.170 42 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 42 E C 1.947 178.529 176.600 -0.030 0.000 0.981 42 E CA 1.219 57.598 56.400 -0.034 0.000 0.830 42 E CB -0.369 29.309 29.700 -0.036 0.000 0.775 42 E HN 0.405 nan 8.360 nan 0.000 0.470 43 I N 0.895 121.446 120.570 -0.032 0.000 2.584 43 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 43 I C 2.482 178.585 176.117 -0.023 0.000 1.145 43 I CA 1.060 62.344 61.300 -0.026 0.000 1.462 43 I CB -0.151 37.833 38.000 -0.028 0.000 1.102 43 I HN 0.220 nan 8.210 nan 0.000 0.433 44 E N 1.177 121.361 120.200 -0.025 0.000 2.409 44 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 44 E C 2.067 178.655 176.600 -0.020 0.000 1.024 44 E CA 0.955 57.342 56.400 -0.022 0.000 0.861 44 E CB 0.078 29.764 29.700 -0.024 0.000 0.788 44 E HN 0.510 nan 8.360 nan 0.000 0.521 45 G N 0.559 109.346 108.800 -0.021 0.000 2.486 45 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 45 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 45 G C 1.468 176.358 174.900 -0.018 0.000 1.168 45 G CA -0.108 44.980 45.100 -0.020 0.000 0.820 45 G HN 0.154 nan 8.290 nan 0.000 0.544 46 L N 0.672 121.885 121.223 -0.017 0.000 2.131 46 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 46 L C 2.669 179.532 176.870 -0.013 0.000 1.092 46 L CA 0.266 55.097 54.840 -0.015 0.000 0.759 46 L CB -0.344 41.706 42.059 -0.015 0.000 0.903 46 L HN 0.153 nan 8.230 nan 0.000 0.435 47 L N -0.076 121.140 121.223 -0.013 0.000 2.079 47 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 47 L C 2.555 179.419 176.870 -0.010 0.000 1.081 47 L CA 1.844 56.678 54.840 -0.010 0.000 0.752 47 L CB -0.679 41.374 42.059 -0.010 0.000 0.896 47 L HN 0.400 nan 8.230 nan 0.000 0.433 48 Q N -0.632 119.161 119.800 -0.012 0.000 2.137 48 Q HA -0.207 4.133 4.340 -0.000 0.000 0.198 48 Q C 2.013 178.004 176.000 -0.014 0.000 0.960 48 Q CA 1.281 57.076 55.803 -0.013 0.000 0.847 48 Q CB -0.233 28.496 28.738 -0.016 0.000 0.915 48 Q HN 0.660 nan 8.270 nan 0.000 0.448 49 Q N -0.222 119.570 119.800 -0.014 0.000 2.224 49 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 49 Q C 1.562 177.555 176.000 -0.012 0.000 0.970 49 Q CA 1.216 57.011 55.803 -0.014 0.000 0.865 49 Q CB 0.134 28.863 28.738 -0.014 0.000 0.922 49 Q HN 0.297 nan 8.270 nan 0.000 0.445 50 A N 0.179 122.994 122.820 -0.009 0.000 1.911 50 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 50 A C 2.121 179.703 177.584 -0.003 0.000 1.189 50 A CA 1.210 53.243 52.037 -0.006 0.000 0.639 50 A CB -0.586 18.411 19.000 -0.005 0.000 0.839 50 A HN 0.546 nan 8.150 nan 0.000 0.449 51 T N -2.313 112.239 114.554 -0.004 0.000 3.160 51 T HA -0.029 4.321 4.350 -0.000 0.000 0.257 51 T C 1.407 176.104 174.700 -0.005 0.000 1.147 51 T CA 1.012 63.111 62.100 -0.001 0.000 1.064 51 T CB -0.305 68.562 68.868 -0.001 0.000 0.949 51 T HN 0.418 nan 8.240 nan 0.000 0.526 52 N N 1.762 120.455 118.700 -0.011 0.000 2.387 52 N HA -0.059 4.681 4.740 -0.000 0.000 0.176 52 N C 1.860 177.359 175.510 -0.018 0.000 1.022 52 N CA 1.394 54.432 53.050 -0.020 0.000 0.883 52 N CB 0.048 38.521 38.487 -0.023 0.000 1.019 52 N HN 0.589 nan 8.380 nan 0.000 0.435 53 S N -1.448 114.245 115.700 -0.011 0.000 2.558 53 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 53 S C 1.644 176.247 174.600 0.005 0.000 0.975 53 S CA 0.376 58.572 58.200 -0.007 0.000 0.912 53 S CB 0.217 63.413 63.200 -0.007 0.000 0.776 53 S HN 0.116 nan 8.310 nan 0.000 0.526 54 T N 1.973 116.532 114.554 0.009 0.000 2.837 54 T HA 0.195 4.545 4.350 -0.000 0.000 0.248 54 T C 1.974 176.700 174.700 0.044 0.000 1.033 54 T CA 1.036 63.149 62.100 0.022 0.000 1.150 54 T CB -0.910 67.969 68.868 0.018 0.000 0.865 54 T HN 0.555 nan 8.240 nan 0.000 0.425 55 G N 0.475 109.299 108.800 0.041 0.000 2.535 55 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 55 G C 1.730 176.689 174.900 0.098 0.000 1.122 55 G CA 1.178 46.324 45.100 0.077 0.000 0.769 55 G HN 0.480 nan 8.290 nan 0.000 0.549 56 S N -0.162 115.564 115.700 0.043 0.000 2.356 56 S HA 0.064 4.534 4.470 -0.000 0.000 0.219 56 S C 2.344 177.003 174.600 0.099 0.000 1.036 56 S CA 0.293 58.512 58.200 0.031 0.000 0.965 56 S CB -0.202 62.991 63.200 -0.011 0.000 0.864 56 S HN 0.330 nan 8.310 nan 0.000 0.471 57 I N 1.722 122.333 120.570 0.069 0.000 2.248 57 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 57 I C 1.946 178.115 176.117 0.087 0.000 1.107 57 I CA 1.406 62.743 61.300 0.061 0.000 1.373 57 I CB -0.397 37.624 38.000 0.036 0.000 1.055 57 I HN 0.420 nan 8.210 nan 0.000 0.418 58 E N -0.539 119.733 120.200 0.120 0.000 2.515 58 E HA -0.169 4.181 4.350 -0.000 0.000 0.201 58 E C 0.957 177.593 176.600 0.059 0.000 1.071 58 E CA 0.664 57.118 56.400 0.090 0.000 0.880 58 E CB 0.130 29.888 29.700 0.096 0.000 0.828 58 E HN 0.566 nan 8.360 nan 0.000 0.540 59 Y N -0.908 119.396 120.300 0.007 0.000 2.430 59 Y HA 0.197 4.747 4.550 -0.000 0.000 0.254 59 Y C 1.404 177.319 175.900 0.025 0.000 1.088 59 Y CA -0.027 58.083 58.100 0.017 0.000 1.267 59 Y CB 0.741 39.206 38.460 0.008 0.000 1.204 59 Y HN -0.039 nan 8.280 nan 0.000 0.515 60 L N 0.210 121.511 121.223 0.128 0.000 2.645 60 L HA 0.115 4.455 4.340 -0.000 0.000 0.234 60 L C 0.799 177.705 176.870 0.061 0.000 1.165 60 L CA 0.661 55.534 54.840 0.055 0.000 0.944 60 L CB -0.084 41.982 42.059 0.011 0.000 1.149 60 L HN 0.325 nan 8.230 nan 0.000 0.446 61 I N -1.972 118.629 120.570 0.051 0.000 4.433 61 I HA -0.021 4.149 4.170 -0.000 0.000 0.322 61 I C 1.755 177.873 176.117 0.002 0.000 1.284 61 I CA 0.035 61.348 61.300 0.022 0.000 1.269 61 I CB 0.396 38.394 38.000 -0.003 0.000 1.219 61 I HN 0.131 nan 8.210 nan 0.000 0.436 62 Q N 0.232 120.015 119.800 -0.029 0.000 2.432 62 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 62 Q C 1.748 177.757 176.000 0.014 0.000 0.945 62 Q CA 1.049 56.813 55.803 -0.066 0.000 0.924 62 Q CB -0.165 28.451 28.738 -0.203 0.000 1.016 62 Q HN 0.560 nan 8.270 nan 0.000 0.503 63 H N -0.179 118.873 119.070 -0.030 0.000 2.439 63 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 63 H C 1.675 176.984 175.328 -0.032 0.000 1.033 63 H CA 0.291 56.329 56.048 -0.016 0.000 1.348 63 H CB 0.556 30.321 29.762 0.005 0.000 1.449 63 H HN 0.029 nan 8.280 nan 0.000 0.544 64 I N 1.672 122.340 120.570 0.163 0.000 2.226 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 64 I C 1.899 178.010 176.117 -0.010 0.000 1.100 64 I CA 1.108 62.454 61.300 0.077 0.000 1.374 64 I CB -0.763 37.275 38.000 0.064 0.000 1.057 64 I HN 0.155 nan 8.210 nan 0.000 0.413 65 K N 0.080 120.475 120.400 -0.008 0.000 2.589 65 K HA -0.040 4.280 4.320 -0.000 0.000 0.192 65 K C 1.561 178.140 176.600 -0.035 0.000 1.029 65 K CA 0.528 56.806 56.287 -0.015 0.000 1.031 65 K CB 0.041 32.531 32.500 -0.017 0.000 0.821 65 K HN 0.348 nan 8.250 nan 0.000 0.502 66 T N 0.410 114.914 114.554 -0.083 0.000 3.045 66 T HA 0.035 4.385 4.350 -0.000 0.000 0.239 66 T C 1.616 176.256 174.700 -0.100 0.000 1.008 66 T CA 0.096 62.130 62.100 -0.110 0.000 1.143 66 T CB 0.062 68.811 68.868 -0.198 0.000 0.894 66 T HN -0.048 nan 8.240 nan 0.000 0.451 67 I N 0.744 121.211 120.570 -0.171 0.000 2.043 67 I HA -0.168 4.002 4.170 -0.000 0.000 0.231 67 I C 0.509 176.645 176.117 0.032 0.000 1.024 67 I CA 1.496 62.673 61.300 -0.204 0.000 1.309 67 I CB -0.427 37.325 38.000 -0.414 0.000 1.030 67 I HN 0.326 nan 8.210 nan 0.000 0.389 68 Y N 0.410 120.692 120.300 -0.029 0.000 2.712 68 Y HA 0.283 4.833 4.550 -0.000 0.000 0.328 68 Y C -1.606 174.283 175.900 -0.018 0.000 0.995 68 Y CA -2.344 55.745 58.100 -0.019 0.000 1.283 68 Y CB 0.200 38.654 38.460 -0.010 0.000 1.092 68 Y HN 0.192 nan 8.280 nan 0.000 0.519 69 P HA 0.019 nan 4.420 nan 0.000 0.248 69 P C -0.222 177.109 177.300 0.051 0.000 1.331 69 P CA 0.381 63.518 63.100 0.061 0.000 0.699 69 P CB 0.376 32.097 31.700 0.036 0.000 1.196 70 S N -1.741 113.974 115.700 0.024 0.000 2.584 70 S HA 0.141 4.611 4.470 -0.000 0.000 0.189 70 S C -0.128 174.473 174.600 0.001 0.000 0.869 70 S CA -0.321 57.886 58.200 0.012 0.000 1.097 70 S CB -0.341 62.865 63.200 0.012 0.000 1.677 70 S HN 0.480 nan 8.310 nan 0.000 0.460 71 E N 2.179 122.377 120.200 -0.003 0.000 2.713 71 E HA 0.147 4.497 4.350 -0.000 0.000 0.199 71 E C -0.448 176.142 176.600 -0.016 0.000 0.940 71 E CA -0.068 56.327 56.400 -0.008 0.000 1.310 71 E CB 0.253 29.951 29.700 -0.004 0.000 1.129 71 E HN 0.359 nan 8.360 nan 0.000 0.557 72 K N 2.041 122.425 120.400 -0.027 0.000 6.244 72 K HA -0.185 4.135 4.320 -0.000 0.000 0.672 72 K C -0.799 175.782 176.600 -0.032 0.000 1.917 72 K CA 0.711 56.972 56.287 -0.043 0.000 1.561 72 K CB -0.250 32.227 32.500 -0.040 0.000 1.816 72 K HN 0.299 nan 8.250 nan 0.000 0.310 73 Q N 3.311 123.091 119.800 -0.034 0.000 3.254 73 Q HA 0.036 4.376 4.340 -0.000 0.000 0.315 73 Q C -0.391 175.596 176.000 -0.021 0.000 1.405 73 Q CA 0.082 55.874 55.803 -0.018 0.000 0.966 73 Q CB 0.183 28.921 28.738 -0.001 0.000 1.706 73 Q HN 0.578 nan 8.270 nan 0.000 0.525 74 T N 1.622 116.162 114.554 -0.022 0.000 0.763 74 T HA -0.207 4.143 4.350 -0.000 0.000 0.754 74 T C -0.091 174.597 174.700 -0.021 0.000 0.992 74 T CA 0.893 62.981 62.100 -0.020 0.000 3.945 74 T CB -0.139 68.721 68.868 -0.014 0.000 2.228 74 T HN 0.541 nan 8.240 nan 0.000 0.395 75 L N 5.072 126.281 121.223 -0.024 0.000 2.447 75 L HA 0.135 4.475 4.340 -0.000 0.000 0.250 75 L C -1.939 174.917 176.870 -0.023 0.000 1.275 75 L CA -0.952 53.876 54.840 -0.022 0.000 0.860 75 L CB 1.281 43.325 42.059 -0.025 0.000 1.024 75 L HN 0.462 nan 8.230 nan 0.000 0.574 76 P HA -0.104 nan 4.420 nan 0.000 0.228 76 P C 0.859 178.150 177.300 -0.015 0.000 1.151 76 P CA 0.732 63.821 63.100 -0.017 0.000 0.770 76 P CB 0.177 31.869 31.700 -0.014 0.000 0.786 77 Q N -0.264 119.527 119.800 -0.014 0.000 2.307 77 Q HA 0.109 4.449 4.340 -0.000 0.000 0.216 77 Q C 0.399 176.391 176.000 -0.014 0.000 0.931 77 Q CA 0.260 56.056 55.803 -0.012 0.000 0.953 77 Q CB -0.717 28.015 28.738 -0.010 0.000 1.006 77 Q HN 0.252 nan 8.270 nan 0.000 0.472 78 S N 1.050 116.740 115.700 -0.018 0.000 2.555 78 S HA -0.057 4.413 4.470 -0.000 0.000 0.264 78 S C 1.683 176.273 174.600 -0.016 0.000 1.378 78 S CA -0.253 57.935 58.200 -0.021 0.000 0.996 78 S CB 0.482 63.668 63.200 -0.025 0.000 0.869 78 S HN 0.295 nan 8.310 nan 0.000 0.546 79 I N 1.138 121.699 120.570 -0.016 0.000 2.850 79 I HA -0.105 4.065 4.170 -0.000 0.000 0.266 79 I C 2.202 178.312 176.117 -0.011 0.000 1.257 79 I CA 1.286 62.579 61.300 -0.012 0.000 1.465 79 I CB -1.384 36.610 38.000 -0.011 0.000 1.091 79 I HN 0.765 nan 8.210 nan 0.000 0.467 80 E N 0.577 120.770 120.200 -0.012 0.000 2.318 80 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 80 E C 2.069 178.664 176.600 -0.009 0.000 0.998 80 E CA 0.248 56.642 56.400 -0.011 0.000 0.859 80 E CB 0.240 29.933 29.700 -0.012 0.000 0.812 80 E HN 0.304 nan 8.360 nan 0.000 0.492 81 Q N 0.630 120.424 119.800 -0.010 0.000 2.119 81 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 81 Q C 1.863 177.859 176.000 -0.007 0.000 0.972 81 Q CA 1.452 57.250 55.803 -0.008 0.000 0.847 81 Q CB -0.087 28.645 28.738 -0.009 0.000 0.903 81 Q HN 0.388 nan 8.270 nan 0.000 0.433 82 L N -0.684 120.535 121.223 -0.008 0.000 2.313 82 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 82 L C 1.785 178.651 176.870 -0.007 0.000 1.119 82 L CA 1.191 56.026 54.840 -0.007 0.000 0.809 82 L CB -0.312 41.742 42.059 -0.007 0.000 0.933 82 L HN 0.154 nan 8.230 nan 0.000 0.449 83 T N -1.050 113.500 114.554 -0.007 0.000 3.085 83 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 83 T C 1.845 176.542 174.700 -0.005 0.000 1.127 83 T CA 0.622 62.718 62.100 -0.006 0.000 1.103 83 T CB 0.095 68.959 68.868 -0.006 0.000 0.921 83 T HN 0.240 nan 8.240 nan 0.000 0.510 84 Q N 1.427 121.224 119.800 -0.005 0.000 1.990 84 Q HA 0.123 4.463 4.340 -0.000 0.000 0.195 84 Q C 2.208 178.207 176.000 -0.003 0.000 0.977 84 Q CA 1.094 56.895 55.803 -0.003 0.000 0.828 84 Q CB -0.319 28.417 28.738 -0.003 0.000 0.896 84 Q HN 0.313 nan 8.270 nan 0.000 0.447 85 K N 0.693 121.091 120.400 -0.003 0.000 2.360 85 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 85 K C 2.037 178.633 176.600 -0.005 0.000 1.046 85 K CA 0.898 57.183 56.287 -0.003 0.000 0.940 85 K CB -0.223 32.275 32.500 -0.004 0.000 0.748 85 K HN 0.005 nan 8.250 nan 0.000 0.465 86 S N 0.349 116.046 115.700 -0.006 0.000 2.414 86 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 86 S C 1.482 176.079 174.600 -0.006 0.000 1.022 86 S CA 0.965 59.161 58.200 -0.008 0.000 0.958 86 S CB 0.106 63.302 63.200 -0.008 0.000 0.797 86 S HN 0.229 nan 8.310 nan 0.000 0.493 87 K N 0.716 121.114 120.400 -0.003 0.000 2.137 87 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 87 K C 2.161 178.763 176.600 0.003 0.000 1.052 87 K CA 0.733 57.020 56.287 -0.000 0.000 0.961 87 K CB -0.083 32.418 32.500 0.001 0.000 0.741 87 K HN 0.228 nan 8.250 nan 0.000 0.452 88 K N 1.411 121.813 120.400 0.003 0.000 2.211 88 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 88 K C 1.701 178.306 176.600 0.009 0.000 1.050 88 K CA 0.900 57.192 56.287 0.008 0.000 0.945 88 K CB 0.128 32.632 32.500 0.007 0.000 0.732 88 K HN 0.063 nan 8.250 nan 0.000 0.451 89 I N 0.656 121.225 120.570 -0.002 0.000 3.251 89 I HA -0.101 4.069 4.170 -0.000 0.000 0.277 89 I C 1.622 177.731 176.117 -0.013 0.000 1.268 89 I CA 0.430 61.722 61.300 -0.013 0.000 1.449 89 I CB 0.151 38.136 38.000 -0.026 0.000 1.083 89 I HN 0.178 nan 8.210 nan 0.000 0.464 90 I N 0.250 120.818 120.570 -0.003 0.000 2.876 90 I HA -0.130 4.040 4.170 -0.000 0.000 0.264 90 I C 2.269 178.396 176.117 0.016 0.000 1.204 90 I CA 0.562 61.863 61.300 0.002 0.000 1.485 90 I CB -0.066 37.936 38.000 0.002 0.000 1.103 90 I HN 0.191 nan 8.210 nan 0.000 0.446 91 E N 1.156 121.370 120.200 0.023 0.000 2.008 91 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 91 E C 1.889 178.531 176.600 0.069 0.000 0.986 91 E CA 1.098 57.521 56.400 0.038 0.000 0.807 91 E CB -0.350 29.371 29.700 0.034 0.000 0.766 91 E HN 0.470 nan 8.360 nan 0.000 0.450 92 E N 0.814 121.065 120.200 0.085 0.000 2.086 92 E HA -0.226 4.124 4.350 -0.000 0.000 0.205 92 E C 2.290 179.040 176.600 0.250 0.000 1.027 92 E CA 1.247 57.757 56.400 0.183 0.000 0.830 92 E CB -0.345 29.430 29.700 0.125 0.000 0.751 92 E HN 0.238 nan 8.360 nan 0.000 0.456 93 I N 0.895 121.511 120.570 0.078 0.000 2.163 93 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 93 I C 2.415 178.603 176.117 0.119 0.000 1.085 93 I CA 1.186 62.522 61.300 0.060 0.000 1.347 93 I CB -0.323 37.670 38.000 -0.011 0.000 1.044 93 I HN 0.144 nan 8.210 nan 0.000 0.408 94 I N 0.211 120.831 120.570 0.084 0.000 2.454 94 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 94 I C 2.600 178.763 176.117 0.076 0.000 1.156 94 I CA 1.270 62.609 61.300 0.065 0.000 1.433 94 I CB -0.394 37.631 38.000 0.042 0.000 1.082 94 I HN 0.205 nan 8.210 nan 0.000 0.432 95 R N -0.535 120.033 120.500 0.113 0.000 2.080 95 R HA -0.064 4.276 4.340 -0.000 0.000 0.222 95 R C 2.177 178.512 176.300 0.059 0.000 1.107 95 R CA 0.993 57.136 56.100 0.072 0.000 0.980 95 R CB -0.284 30.055 30.300 0.065 0.000 0.879 95 R HN 0.220 nan 8.270 nan 0.000 0.439 96 Y N 1.118 121.419 120.300 0.001 0.000 2.483 96 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 96 Y C 1.870 177.771 175.900 0.002 0.000 1.143 96 Y CA 0.969 59.073 58.100 0.006 0.000 1.289 96 Y CB -0.138 38.333 38.460 0.017 0.000 0.983 96 Y HN 0.010 nan 8.280 nan 0.000 0.556 97 E N 0.322 120.605 120.200 0.138 0.000 2.533 97 E HA -0.125 4.225 4.350 -0.000 0.000 0.203 97 E C 0.440 177.059 176.600 0.030 0.000 1.101 97 E CA 0.803 57.248 56.400 0.075 0.000 0.894 97 E CB -0.462 29.271 29.700 0.056 0.000 0.843 97 E HN 0.497 nan 8.360 nan 0.000 0.552 98 N N -2.810 115.891 118.700 0.001 0.000 2.266 98 N HA 0.063 4.803 4.740 -0.000 0.000 0.217 98 N C 0.849 176.306 175.510 -0.088 0.000 1.211 98 N CA 0.473 53.500 53.050 -0.039 0.000 0.881 98 N CB 0.499 38.958 38.487 -0.047 0.000 1.153 98 N HN -0.059 nan 8.380 nan 0.000 0.489 99 T N 1.064 115.553 114.554 -0.109 0.000 2.985 99 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 99 T C 1.771 176.360 174.700 -0.186 0.000 1.076 99 T CA 0.650 62.623 62.100 -0.211 0.000 1.135 99 T CB -0.086 68.657 68.868 -0.209 0.000 0.890 99 T HN 0.152 nan 8.240 nan 0.000 0.480 100 I N 0.963 121.533 120.570 0.001 0.000 2.127 100 I HA -0.151 4.019 4.170 -0.000 0.000 0.241 100 I C 2.319 178.451 176.117 0.025 0.000 1.075 100 I CA 1.012 62.361 61.300 0.081 0.000 1.334 100 I CB -0.530 37.520 38.000 0.083 0.000 1.040 100 I HN 0.168 nan 8.210 nan 0.000 0.405 101 L N 0.942 122.155 121.223 -0.017 0.000 2.042 101 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 101 L C 2.934 179.772 176.870 -0.053 0.000 1.076 101 L CA 2.207 57.033 54.840 -0.022 0.000 0.749 101 L CB -1.502 40.542 42.059 -0.026 0.000 0.893 101 L HN 0.303 nan 8.230 nan 0.000 0.432 102 A N -0.717 122.020 122.820 -0.140 0.000 1.873 102 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 102 A C 2.076 179.588 177.584 -0.120 0.000 1.193 102 A CA 1.765 53.692 52.037 -0.183 0.000 0.629 102 A CB -0.818 17.983 19.000 -0.332 0.000 0.826 102 A HN 0.484 nan 8.150 nan 0.000 0.447 103 H N -0.362 118.707 119.070 -0.000 0.000 2.353 103 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 103 H C 2.151 177.481 175.328 0.003 0.000 1.090 103 H CA 1.417 57.466 56.048 0.003 0.000 1.327 103 H CB -0.426 29.342 29.762 0.009 0.000 1.383 103 H HN 0.507 nan 8.280 nan 0.000 0.508 104 E N 0.955 121.225 120.200 0.116 0.000 2.048 104 E HA -0.169 4.181 4.350 -0.000 0.000 0.202 104 E C 1.984 178.610 176.600 0.044 0.000 1.021 104 E CA 0.844 57.283 56.400 0.065 0.000 0.825 104 E CB -0.141 29.583 29.700 0.040 0.000 0.756 104 E HN 0.492 nan 8.360 nan 0.000 0.454 105 N N -0.039 118.677 118.700 0.027 0.000 2.142 105 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 105 N C 1.940 177.466 175.510 0.026 0.000 1.023 105 N CA 1.319 54.380 53.050 0.018 0.000 0.852 105 N CB -0.591 37.898 38.487 0.004 0.000 0.998 105 N HN 0.134 nan 8.380 nan 0.000 0.424 106 T N 2.329 116.906 114.554 0.038 0.000 2.720 106 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 106 T C 2.122 176.847 174.700 0.041 0.000 1.037 106 T CA 0.760 62.888 62.100 0.046 0.000 1.144 106 T CB -0.185 68.730 68.868 0.078 0.000 0.864 106 T HN 0.182 nan 8.240 nan 0.000 0.444 107 I N 0.786 121.384 120.570 0.046 0.000 2.127 107 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 107 I C 2.886 179.014 176.117 0.019 0.000 1.075 107 I CA 1.542 62.859 61.300 0.027 0.000 1.334 107 I CB -0.475 37.540 38.000 0.026 0.000 1.040 107 I HN 0.321 nan 8.210 nan 0.000 0.405 108 Q N 0.686 120.499 119.800 0.021 0.000 2.096 108 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 108 Q C 2.233 178.246 176.000 0.022 0.000 0.982 108 Q CA 1.759 57.573 55.803 0.019 0.000 0.850 108 Q CB -0.008 28.741 28.738 0.018 0.000 0.901 108 Q HN 0.550 nan 8.270 nan 0.000 0.422 109 Q N 0.065 119.879 119.800 0.023 0.000 2.030 109 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 109 Q C 2.239 178.258 176.000 0.032 0.000 0.986 109 Q CA 1.734 57.552 55.803 0.025 0.000 0.843 109 Q CB -0.151 28.600 28.738 0.022 0.000 0.904 109 Q HN 0.426 nan 8.270 nan 0.000 0.420 110 L N -0.041 121.201 121.223 0.031 0.000 2.131 110 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 110 L C 2.324 179.227 176.870 0.055 0.000 1.092 110 L CA 1.036 55.899 54.840 0.039 0.000 0.759 110 L CB -0.619 41.454 42.059 0.024 0.000 0.903 110 L HN 0.312 nan 8.230 nan 0.000 0.435 111 T N -1.081 113.496 114.554 0.037 0.000 2.777 111 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 111 T C 1.498 176.250 174.700 0.085 0.000 1.040 111 T CA 1.246 63.373 62.100 0.044 0.000 1.141 111 T CB -0.149 68.728 68.868 0.016 0.000 0.868 111 T HN 0.331 nan 8.240 nan 0.000 0.444 112 D N 0.688 121.123 120.400 0.058 0.000 2.144 112 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 112 D C 2.021 178.354 176.300 0.055 0.000 0.978 112 D CA 0.882 54.912 54.000 0.051 0.000 0.833 112 D CB -0.193 40.627 40.800 0.032 0.000 0.961 112 D HN 0.244 nan 8.370 nan 0.000 0.470 113 M N 0.377 120.014 119.600 0.061 0.000 2.132 113 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 113 M C 2.022 178.362 176.300 0.066 0.000 1.065 113 M CA 1.514 56.845 55.300 0.052 0.000 1.122 113 M CB -0.549 32.081 32.600 0.050 0.000 1.365 113 M HN 0.032 nan 8.290 nan 0.000 0.411 114 H N -0.037 119.036 119.070 0.004 0.000 2.353 114 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 114 H C 1.975 177.305 175.328 0.002 0.000 1.090 114 H CA 2.256 58.306 56.048 0.003 0.000 1.327 114 H CB -0.221 29.543 29.762 0.003 0.000 1.383 114 H HN 0.468 nan 8.280 nan 0.000 0.508 115 I N 0.436 121.066 120.570 0.100 0.000 2.226 115 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 115 I C 3.025 179.122 176.117 -0.032 0.000 1.100 115 I CA 1.043 62.363 61.300 0.034 0.000 1.374 115 I CB -0.269 37.770 38.000 0.064 0.000 1.057 115 I HN 0.308 nan 8.210 nan 0.000 0.413 116 M N 0.830 120.419 119.600 -0.017 0.000 2.065 116 M HA -0.265 4.215 4.480 -0.000 0.000 0.259 116 M C 1.997 178.263 176.300 -0.056 0.000 1.069 116 M CA 2.065 57.350 55.300 -0.025 0.000 1.110 116 M CB -0.318 32.276 32.600 -0.010 0.000 1.328 116 M HN 0.207 nan 8.290 nan 0.000 0.405 117 N N 0.377 119.026 118.700 -0.085 0.000 2.132 117 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 117 N C 1.673 177.104 175.510 -0.131 0.000 1.015 117 N CA 1.885 54.869 53.050 -0.111 0.000 0.864 117 N CB -0.531 37.864 38.487 -0.154 0.000 1.006 117 N HN 0.332 nan 8.380 nan 0.000 0.430 118 S N 0.682 116.276 115.700 -0.176 0.000 2.356 118 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 118 S C 1.514 176.070 174.600 -0.072 0.000 1.032 118 S CA 0.862 58.978 58.200 -0.139 0.000 1.005 118 S CB -0.261 62.858 63.200 -0.136 0.000 0.867 118 S HN 0.422 nan 8.310 nan 0.000 0.449 119 N N 1.298 119.965 118.700 -0.054 0.000 2.309 119 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 119 N C 1.482 176.973 175.510 -0.032 0.000 1.018 119 N CA 0.701 53.732 53.050 -0.033 0.000 0.876 119 N CB -0.142 38.332 38.487 -0.022 0.000 0.972 119 N HN 0.371 nan 8.380 nan 0.000 0.434 120 K N 1.158 121.535 120.400 -0.039 0.000 2.025 120 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 120 K C 2.098 178.679 176.600 -0.032 0.000 1.049 120 K CA 0.549 56.817 56.287 -0.032 0.000 0.933 120 K CB -0.379 32.100 32.500 -0.034 0.000 0.714 120 K HN 0.245 nan 8.250 nan 0.000 0.438 121 I N 1.354 121.899 120.570 -0.042 0.000 2.454 121 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 121 I C 1.971 178.070 176.117 -0.029 0.000 1.156 121 I CA 1.112 62.390 61.300 -0.037 0.000 1.433 121 I CB -0.466 37.506 38.000 -0.048 0.000 1.082 121 I HN 0.148 nan 8.210 nan 0.000 0.432 122 T N -0.037 114.500 114.554 -0.029 0.000 2.904 122 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 122 T C 1.888 176.576 174.700 -0.019 0.000 1.059 122 T CA 1.046 63.133 62.100 -0.022 0.000 1.137 122 T CB -0.045 68.811 68.868 -0.020 0.000 0.879 122 T HN 0.400 nan 8.240 nan 0.000 0.467 123 Q N 0.417 120.205 119.800 -0.020 0.000 2.046 123 Q HA 0.044 4.384 4.340 -0.000 0.000 0.200 123 Q C 2.404 178.394 176.000 -0.017 0.000 0.975 123 Q CA 0.973 56.766 55.803 -0.017 0.000 0.836 123 Q CB -0.344 28.385 28.738 -0.015 0.000 0.896 123 Q HN 0.449 nan 8.270 nan 0.000 0.428 124 L N 0.923 122.135 121.223 -0.018 0.000 1.997 124 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 124 L C 2.353 179.212 176.870 -0.018 0.000 1.074 124 L CA 1.597 56.427 54.840 -0.017 0.000 0.763 124 L CB -0.510 41.539 42.059 -0.018 0.000 0.890 124 L HN 0.204 nan 8.230 nan 0.000 0.434 125 K N -0.611 119.778 120.400 -0.019 0.000 2.211 125 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 125 K C 2.112 178.699 176.600 -0.022 0.000 1.047 125 K CA 1.386 57.662 56.287 -0.019 0.000 0.935 125 K CB -0.155 32.335 32.500 -0.018 0.000 0.728 125 K HN 0.418 nan 8.250 nan 0.000 0.452 126 Q N 0.927 120.714 119.800 -0.021 0.000 2.123 126 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 126 Q C 1.618 177.601 176.000 -0.029 0.000 0.958 126 Q CA 0.946 56.734 55.803 -0.024 0.000 0.841 126 Q CB 0.310 29.036 28.738 -0.020 0.000 0.915 126 Q HN 0.106 nan 8.270 nan 0.000 0.455 127 K N 0.860 121.245 120.400 -0.024 0.000 1.985 127 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 127 K C 2.175 178.757 176.600 -0.030 0.000 1.047 127 K CA 0.931 57.204 56.287 -0.023 0.000 0.932 127 K CB -0.722 31.770 32.500 -0.014 0.000 0.716 127 K HN 0.236 nan 8.250 nan 0.000 0.439 128 I N 1.715 122.270 120.570 -0.025 0.000 2.248 128 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 128 I C 2.104 178.197 176.117 -0.040 0.000 1.107 128 I CA 1.447 62.731 61.300 -0.026 0.000 1.373 128 I CB -0.468 37.520 38.000 -0.020 0.000 1.055 128 I HN 0.171 nan 8.210 nan 0.000 0.418 129 A N -0.555 122.238 122.820 -0.045 0.000 1.873 129 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 129 A C 2.295 179.822 177.584 -0.095 0.000 1.186 129 A CA 1.810 53.812 52.037 -0.057 0.000 0.616 129 A CB -0.861 18.110 19.000 -0.047 0.000 0.823 129 A HN 0.541 nan 8.150 nan 0.000 0.442 130 Q N -0.210 119.528 119.800 -0.104 0.000 2.096 130 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 130 Q C 1.902 177.745 176.000 -0.261 0.000 0.982 130 Q CA 1.696 57.392 55.803 -0.177 0.000 0.850 130 Q CB -0.442 28.229 28.738 -0.111 0.000 0.901 130 Q HN 0.645 nan 8.270 nan 0.000 0.422 131 L N -0.016 121.130 121.223 -0.129 0.000 2.017 131 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 131 L C 2.334 179.158 176.870 -0.076 0.000 1.073 131 L CA 2.011 56.807 54.840 -0.073 0.000 0.745 131 L CB -0.430 41.618 42.059 -0.018 0.000 0.894 131 L HN 0.451 nan 8.230 nan 0.000 0.432 132 E N -0.335 119.823 120.200 -0.070 0.000 2.160 132 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 132 E C 2.101 178.664 176.600 -0.061 0.000 0.991 132 E CA 1.479 57.851 56.400 -0.047 0.000 0.810 132 E CB 0.045 29.721 29.700 -0.040 0.000 0.742 132 E HN 0.620 nan 8.360 nan 0.000 0.466 133 S N -0.461 115.154 115.700 -0.141 0.000 2.447 133 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 133 S C 1.408 175.978 174.600 -0.051 0.000 1.006 133 S CA 0.870 58.985 58.200 -0.141 0.000 0.957 133 S CB -0.239 62.820 63.200 -0.235 0.000 0.773 133 S HN 0.374 nan 8.310 nan 0.000 0.507 134 H N -0.496 118.573 119.070 -0.003 0.000 2.551 134 H HA 0.402 4.958 4.556 -0.000 0.000 0.271 134 H C 0.110 175.436 175.328 -0.003 0.000 0.984 134 H CA -0.874 55.172 56.048 -0.003 0.000 1.164 134 H CB -0.255 29.506 29.762 -0.003 0.000 1.437 134 H HN 0.422 nan 8.280 nan 0.000 0.550 135 C N 1.699 121.055 119.300 0.093 0.000 2.534 135 C HA 0.284 4.744 4.460 -0.000 0.000 0.285 135 C C 1.397 176.407 174.990 0.033 0.000 1.505 135 C CA -0.474 58.576 59.018 0.054 0.000 1.715 135 C CB -0.103 27.659 27.740 0.037 0.000 2.935 135 C HN 0.419 nan 8.230 nan 0.000 0.540 136 Q N 0.256 120.079 119.800 0.037 0.000 2.402 136 Q HA 0.171 4.511 4.340 -0.000 0.000 0.231 136 Q C 0.706 176.718 176.000 0.020 0.000 0.888 136 Q CA 0.637 56.454 55.803 0.023 0.000 0.938 136 Q CB 0.417 29.168 28.738 0.021 0.000 1.086 136 Q HN 0.616 nan 8.270 nan 0.000 0.543 137 E N 2.333 122.547 120.200 0.023 0.000 2.374 137 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 137 E C -1.777 174.830 176.600 0.012 0.000 1.101 137 E CA -1.387 55.022 56.400 0.016 0.000 0.907 137 E CB 0.272 29.981 29.700 0.014 0.000 1.014 137 E HN 0.125 nan 8.360 nan 0.000 0.427 138 P HA 0.244 nan 4.420 nan 0.000 0.281 138 P C -0.322 176.981 177.300 0.004 0.000 1.264 138 P CA -0.527 62.576 63.100 0.006 0.000 0.824 138 P CB 0.641 32.344 31.700 0.005 0.000 1.092 139 C N 1.086 120.387 119.300 0.003 0.000 2.641 139 C HA 0.030 4.490 4.460 -0.000 0.000 0.412 139 C C 1.115 176.104 174.990 -0.001 0.000 1.312 139 C CA 0.120 59.138 59.018 0.001 0.000 1.838 139 C CB -1.327 26.413 27.740 -0.000 0.000 2.682 139 C HN 0.501 nan 8.230 nan 0.000 0.627 140 K N 2.390 122.789 120.400 -0.003 0.000 2.349 140 K HA 0.171 4.491 4.320 -0.000 0.000 0.288 140 K C -0.349 176.248 176.600 -0.005 0.000 1.058 140 K CA 0.287 56.571 56.287 -0.005 0.000 0.953 140 K CB 0.169 32.665 32.500 -0.007 0.000 0.997 140 K HN 0.638 nan 8.250 nan 0.000 0.477 141 D N 2.732 123.130 120.400 -0.005 0.000 2.280 141 D HA 0.049 4.689 4.640 -0.000 0.000 0.243 141 D C 0.677 176.973 176.300 -0.008 0.000 1.129 141 D CA -0.152 53.845 54.000 -0.005 0.000 0.848 141 D CB 1.205 42.003 40.800 -0.002 0.000 1.107 141 D HN 0.678 nan 8.370 nan 0.000 0.471 142 T N 1.107 115.656 114.554 -0.008 0.000 2.867 142 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 142 T C 1.333 176.027 174.700 -0.010 0.000 1.057 142 T CA 0.553 62.648 62.100 -0.008 0.000 1.136 142 T CB -0.202 68.662 68.868 -0.006 0.000 0.874 142 T HN 0.380 nan 8.240 nan 0.000 0.466 143 A N 3.097 125.912 122.820 -0.010 0.000 3.076 143 A HA 0.266 4.586 4.320 -0.000 0.000 0.269 143 A C 0.613 178.183 177.584 -0.024 0.000 1.916 143 A CA -0.493 51.537 52.037 -0.012 0.000 1.492 143 A CB -1.186 17.810 19.000 -0.007 0.000 1.000 143 A HN 0.805 nan 8.150 nan 0.000 0.615 144 E N 1.062 121.242 120.200 -0.034 0.000 2.331 144 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 144 E C -0.809 175.735 176.600 -0.094 0.000 1.036 144 E CA -0.578 55.791 56.400 -0.051 0.000 0.864 144 E CB 0.952 30.622 29.700 -0.050 0.000 1.035 144 E HN 0.462 nan 8.360 nan 0.000 0.408 145 I N 2.752 123.263 120.570 -0.099 0.000 2.359 145 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 145 I C 0.369 176.358 176.117 -0.213 0.000 0.987 145 I CA -1.148 60.052 61.300 -0.166 0.000 1.225 145 I CB 1.538 39.490 38.000 -0.081 0.000 1.366 145 I HN 0.459 nan 8.210 nan 0.000 0.466 146 Q N 4.550 124.088 119.800 -0.438 0.000 2.394 146 Q HA 0.103 4.443 4.340 -0.000 0.000 0.248 146 Q C 0.498 176.336 176.000 -0.269 0.000 0.992 146 Q CA 0.226 55.727 55.803 -0.503 0.000 0.888 146 Q CB 1.003 29.016 28.738 -1.207 0.000 1.257 146 Q HN 0.584 nan 8.270 nan 0.000 0.462 147 E N 0.215 120.340 120.200 -0.125 0.000 2.318 147 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 147 E C -0.144 176.491 176.600 0.059 0.000 0.998 147 E CA 0.254 56.649 56.400 -0.008 0.000 0.859 147 E CB 0.427 30.122 29.700 -0.008 0.000 0.812 147 E HN 0.530 nan 8.360 nan 0.000 0.492 148 T N 1.212 115.833 114.554 0.112 0.000 2.903 148 T HA 0.128 4.478 4.350 -0.000 0.000 0.314 148 T C 0.099 174.924 174.700 0.209 0.000 1.078 148 T CA 0.361 62.561 62.100 0.166 0.000 1.114 148 T CB 1.162 70.162 68.868 0.220 0.000 0.987 148 T HN -0.059 nan 8.240 nan 0.000 0.548 149 T N 0.548 115.171 114.554 0.115 0.000 2.864 149 T HA 0.774 5.124 4.350 -0.000 0.000 0.299 149 T C 0.048 174.761 174.700 0.021 0.000 1.166 149 T CA -0.631 61.520 62.100 0.085 0.000 1.007 149 T CB 2.209 71.113 68.868 0.061 0.000 1.219 149 T HN 0.943 nan 8.240 nan 0.000 0.506 150 G N 0.029 108.823 108.800 -0.010 0.000 2.489 150 G HA2 0.400 4.360 3.960 -0.000 0.000 0.305 150 G HA3 0.400 4.360 3.960 -0.000 0.000 0.305 150 G C -0.329 174.541 174.900 -0.049 0.000 1.311 150 G CA -0.812 44.269 45.100 -0.032 0.000 0.813 150 G HN 0.531 nan 8.290 nan 0.000 0.480 151 R N -0.214 120.266 120.500 -0.035 0.000 2.240 151 R HA 0.247 4.587 4.340 -0.000 0.000 0.203 151 R C 0.005 176.297 176.300 -0.012 0.000 1.011 151 R CA 1.447 57.533 56.100 -0.023 0.000 1.007 151 R CB 0.031 30.335 30.300 0.007 0.000 0.911 151 R HN 0.716 nan 8.270 nan 0.000 0.468 152 D N -4.105 116.284 120.400 -0.018 0.000 2.769 152 D HA 0.002 4.642 4.640 -0.000 0.000 0.309 152 D C 0.074 176.342 176.300 -0.053 0.000 1.315 152 D CA -0.779 53.220 54.000 -0.001 0.000 0.780 152 D CB 0.031 40.906 40.800 0.124 0.000 1.312 152 D HN -0.223 nan 8.370 nan 0.000 0.437 153 c N -0.762 117.803 118.600 -0.059 0.000 2.419 153 c HA -0.043 4.527 4.570 -0.000 0.000 0.281 153 c C 2.224 176.228 174.090 -0.145 0.000 1.336 153 c CA 1.273 57.511 56.329 -0.151 0.000 1.770 153 c CB -1.078 41.363 42.510 -0.115 0.000 1.929 153 c HN 0.633 nan 8.230 nan 0.000 0.509 154 Q N 1.381 121.131 119.800 -0.084 0.000 2.187 154 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 154 Q C 1.636 177.579 176.000 -0.096 0.000 0.957 154 Q CA 1.734 57.473 55.803 -0.107 0.000 0.857 154 Q CB -0.474 28.198 28.738 -0.110 0.000 0.929 154 Q HN 0.609 nan 8.270 nan 0.000 0.453 155 D N -0.471 119.885 120.400 -0.074 0.000 2.117 155 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 155 D C 1.712 177.966 176.300 -0.077 0.000 0.982 155 D CA 1.021 54.983 54.000 -0.063 0.000 0.828 155 D CB -0.074 40.701 40.800 -0.042 0.000 0.967 155 D HN 0.374 nan 8.370 nan 0.000 0.464 156 I N 0.329 120.831 120.570 -0.114 0.000 2.226 156 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 156 I C 2.349 178.385 176.117 -0.134 0.000 1.100 156 I CA 1.051 62.266 61.300 -0.141 0.000 1.374 156 I CB -0.232 37.592 38.000 -0.293 0.000 1.057 156 I HN 0.025 nan 8.210 nan 0.000 0.413 157 A N 0.632 123.362 122.820 -0.150 0.000 1.930 157 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 157 A C 1.897 179.439 177.584 -0.070 0.000 1.175 157 A CA 1.552 53.522 52.037 -0.111 0.000 0.627 157 A CB -0.580 18.354 19.000 -0.110 0.000 0.815 157 A HN 0.383 nan 8.150 nan 0.000 0.443 158 N N 0.352 119.011 118.700 -0.069 0.000 2.519 158 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 158 N C 0.807 176.294 175.510 -0.038 0.000 1.062 158 N CA 1.387 54.405 53.050 -0.052 0.000 0.910 158 N CB -0.141 38.313 38.487 -0.055 0.000 0.958 158 N HN 0.804 nan 8.380 nan 0.000 0.445 159 K N -1.751 118.628 120.400 -0.035 0.000 2.726 159 K HA 0.461 4.781 4.320 -0.000 0.000 0.209 159 K C 0.710 177.303 176.600 -0.011 0.000 1.082 159 K CA 0.082 56.357 56.287 -0.020 0.000 1.081 159 K CB 0.382 32.873 32.500 -0.016 0.000 0.830 159 K HN -0.049 nan 8.250 nan 0.000 0.470 160 G N 0.614 109.405 108.800 -0.015 0.000 2.279 160 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 160 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 160 G C 0.400 175.302 174.900 0.004 0.000 1.015 160 G CA -0.291 44.806 45.100 -0.005 0.000 0.621 160 G HN 0.669 nan 8.290 nan 0.000 0.506 161 A N -0.034 122.792 122.820 0.011 0.000 2.540 161 A HA 0.646 4.966 4.320 -0.000 0.000 0.239 161 A C 1.183 178.774 177.584 0.012 0.000 1.061 161 A CA 1.714 53.777 52.037 0.043 0.000 0.758 161 A CB 0.325 19.354 19.000 0.049 0.000 0.991 161 A HN 0.541 nan 8.150 nan 0.000 0.502 162 R N 0.023 120.547 120.500 0.041 0.000 2.568 162 R HA 0.179 4.519 4.340 -0.000 0.000 0.254 162 R C 0.374 176.699 176.300 0.041 0.000 0.925 162 R CA 0.380 56.492 56.100 0.021 0.000 1.025 162 R CB 0.235 30.539 30.300 0.006 0.000 1.428 162 R HN 0.751 nan 8.270 nan 0.000 0.573 163 K N 0.716 121.165 120.400 0.082 0.000 2.249 163 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 163 K C -0.606 176.059 176.600 0.109 0.000 1.033 163 K CA 0.005 56.339 56.287 0.077 0.000 0.946 163 K CB 0.980 33.514 32.500 0.057 0.000 1.005 163 K HN -0.059 nan 8.250 nan 0.000 0.469 164 S N 1.099 116.830 115.700 0.051 0.000 2.537 164 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 164 S C 0.013 174.567 174.600 -0.077 0.000 1.272 164 S CA -0.090 58.090 58.200 -0.034 0.000 1.050 164 S CB 1.384 64.591 63.200 0.011 0.000 0.961 164 S HN 0.909 nan 8.310 nan 0.000 0.496 165 G N 1.560 110.196 108.800 -0.273 0.000 2.367 165 G HA2 0.231 4.191 3.960 -0.000 0.000 0.272 165 G HA3 0.231 4.191 3.960 -0.000 0.000 0.272 165 G C -1.829 172.974 174.900 -0.161 0.000 1.271 165 G CA -1.069 43.906 45.100 -0.208 0.000 0.893 165 G HN 0.607 nan 8.290 nan 0.000 0.485 166 L N 0.584 121.722 121.223 -0.142 0.000 2.331 166 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 166 L C -0.674 175.999 176.870 -0.327 0.000 1.106 166 L CA -0.350 54.396 54.840 -0.156 0.000 0.824 166 L CB 0.500 42.450 42.059 -0.182 0.000 1.142 166 L HN 0.509 nan 8.230 nan 0.000 0.443 167 Y N 1.603 121.733 120.300 -0.284 0.000 2.644 167 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 167 Y C -0.629 175.045 175.900 -0.377 0.000 1.119 167 Y CA -0.853 57.101 58.100 -0.244 0.000 1.060 167 Y CB 1.756 40.127 38.460 -0.149 0.000 1.294 167 Y HN 0.200 nan 8.280 nan 0.000 0.472 168 F N 2.950 122.934 119.950 0.056 0.000 2.427 168 F HA 0.636 5.163 4.527 -0.000 0.000 0.346 168 F C 0.067 175.791 175.800 -0.127 0.000 1.120 168 F CA -0.955 57.005 58.000 -0.067 0.000 1.033 168 F CB 1.108 40.068 39.000 -0.066 0.000 1.126 168 F HN 0.265 nan 8.300 nan 0.000 0.462 169 I N 0.241 120.724 120.570 -0.144 0.000 2.957 169 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 169 I C -1.224 174.652 176.117 -0.403 0.000 1.063 169 I CA -1.064 60.086 61.300 -0.249 0.000 1.033 169 I CB 2.493 40.313 38.000 -0.300 0.000 1.230 169 I HN 0.520 nan 8.210 nan 0.000 0.447 170 K N 4.001 124.249 120.400 -0.255 0.000 2.764 170 K HA 0.500 4.820 4.320 -0.000 0.000 0.239 170 K C -2.832 173.713 176.600 -0.092 0.000 1.048 170 K CA -1.409 54.762 56.287 -0.193 0.000 1.057 170 K CB 1.600 34.041 32.500 -0.099 0.000 1.251 170 K HN 0.372 nan 8.250 nan 0.000 0.524 171 P HA -0.053 nan 4.420 nan 0.000 0.267 171 P C 0.429 177.739 177.300 0.016 0.000 1.201 171 P CA 0.060 63.167 63.100 0.012 0.000 0.775 171 P CB 0.742 32.479 31.700 0.062 0.000 0.854 172 Q N 1.818 121.629 119.800 0.019 0.000 1.803 172 Q HA -0.286 4.054 4.340 -0.000 0.000 0.292 172 Q C 1.335 177.345 176.000 0.017 0.000 1.038 172 Q CA 1.998 57.810 55.803 0.015 0.000 0.889 172 Q CB -0.607 28.142 28.738 0.019 0.000 0.979 172 Q HN 0.355 nan 8.270 nan 0.000 0.415 173 K N 0.507 120.916 120.400 0.015 0.000 2.589 173 K HA 0.047 4.367 4.320 -0.000 0.000 0.195 173 K C 0.070 176.689 176.600 0.032 0.000 1.040 173 K CA 0.502 56.801 56.287 0.019 0.000 0.950 173 K CB -0.331 32.178 32.500 0.014 0.000 0.781 173 K HN 0.287 nan 8.250 nan 0.000 0.486 174 A N 1.122 123.966 122.820 0.042 0.000 2.477 174 A HA 0.053 4.373 4.320 -0.000 0.000 0.246 174 A C 0.646 178.266 177.584 0.060 0.000 1.078 174 A CA -0.032 52.048 52.037 0.073 0.000 0.770 174 A CB 0.330 19.398 19.000 0.114 0.000 1.011 174 A HN 0.245 nan 8.150 nan 0.000 0.494 175 K N 0.312 120.754 120.400 0.069 0.000 2.211 175 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 175 K C 0.654 177.285 176.600 0.052 0.000 1.052 175 K CA 0.740 57.058 56.287 0.052 0.000 0.973 175 K CB 0.167 32.697 32.500 0.050 0.000 0.766 175 K HN 0.752 nan 8.250 nan 0.000 0.466 176 Q N 0.465 120.316 119.800 0.085 0.000 2.399 176 Q HA 0.208 4.548 4.340 -0.000 0.000 0.276 176 Q C -1.070 175.005 176.000 0.125 0.000 1.098 176 Q CA -0.669 55.187 55.803 0.088 0.000 0.827 176 Q CB 1.980 30.780 28.738 0.104 0.000 1.386 176 Q HN 0.095 nan 8.270 nan 0.000 0.443 177 S N 1.375 117.117 115.700 0.070 0.000 2.687 177 S HA 0.897 5.367 4.470 -0.000 0.000 0.283 177 S C -0.663 174.042 174.600 0.174 0.000 1.170 177 S CA -0.539 57.663 58.200 0.004 0.000 1.008 177 S CB 0.592 63.757 63.200 -0.057 0.000 1.026 177 S HN 0.554 nan 8.310 nan 0.000 0.541 178 F N -1.098 118.975 119.950 0.205 0.000 2.685 178 F HA 0.760 5.287 4.527 -0.000 0.000 0.315 178 F C -1.287 174.594 175.800 0.135 0.000 1.126 178 F CA -1.648 56.476 58.000 0.207 0.000 0.950 178 F CB 0.534 39.566 39.000 0.053 0.000 1.360 178 F HN 0.566 nan 8.300 nan 0.000 0.469 179 L N 2.844 124.151 121.223 0.140 0.000 2.350 179 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 179 L C -0.344 176.489 176.870 -0.061 0.000 1.099 179 L CA -0.385 54.277 54.840 -0.297 0.000 0.808 179 L CB 1.441 43.241 42.059 -0.432 0.000 1.149 179 L HN 0.828 nan 8.230 nan 0.000 0.442 180 V N 1.805 121.644 119.914 -0.126 0.000 3.232 180 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 180 V C -1.614 174.467 176.094 -0.022 0.000 1.311 180 V CA -1.056 61.218 62.300 -0.043 0.000 1.061 180 V CB 1.456 33.314 31.823 0.060 0.000 1.085 180 V HN 0.668 nan 8.190 nan 0.000 0.447 181 Y N 1.036 121.275 120.300 -0.102 0.000 2.328 181 Y HA 0.746 5.296 4.550 -0.000 0.000 0.337 181 Y C -0.171 175.768 175.900 0.066 0.000 1.008 181 Y CA -0.487 57.605 58.100 -0.014 0.000 1.129 181 Y CB 1.175 39.628 38.460 -0.013 0.000 1.185 181 Y HN 0.975 nan 8.280 nan 0.000 0.476 182 c N 6.099 124.438 118.600 -0.436 0.000 2.329 182 c HA 0.359 4.929 4.570 -0.000 0.000 0.329 182 c C -0.224 173.614 174.090 -0.421 0.000 1.275 182 c CA -0.780 55.362 56.329 -0.312 0.000 1.726 182 c CB 0.475 42.714 42.510 -0.451 0.000 2.291 182 c HN 0.850 nan 8.230 nan 0.000 0.514 183 E N 3.375 123.557 120.200 -0.030 0.000 2.113 183 E HA 0.605 4.955 4.350 -0.000 0.000 0.273 183 E C -1.235 175.452 176.600 0.144 0.000 0.924 183 E CA -0.235 56.235 56.400 0.116 0.000 0.764 183 E CB 0.642 30.516 29.700 0.289 0.000 1.104 183 E HN 0.650 nan 8.360 nan 0.000 0.406 184 I N 4.284 124.898 120.570 0.073 0.000 2.465 184 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 184 I C -0.374 175.807 176.117 0.107 0.000 1.014 184 I CA -1.071 60.269 61.300 0.067 0.000 1.093 184 I CB 1.643 39.632 38.000 -0.019 0.000 1.267 184 I HN 0.571 nan 8.210 nan 0.000 0.431 185 D N 2.008 122.496 120.400 0.146 0.000 2.387 185 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 185 D C 1.153 177.503 176.300 0.084 0.000 1.081 185 D CA -0.581 53.516 54.000 0.162 0.000 0.994 185 D CB 0.763 41.737 40.800 0.290 0.000 1.127 185 D HN 0.641 nan 8.370 nan 0.000 0.513 186 T N -2.678 111.872 114.554 -0.008 0.000 2.946 186 T HA -0.223 4.127 4.350 -0.000 0.000 0.271 186 T C 1.169 175.707 174.700 -0.268 0.000 1.104 186 T CA 1.025 63.009 62.100 -0.193 0.000 1.114 186 T CB -0.764 67.890 68.868 -0.357 0.000 0.867 186 T HN 0.484 nan 8.240 nan 0.000 0.513 187 Y N 1.334 121.641 120.300 0.011 0.000 2.466 187 Y HA 0.469 5.019 4.550 -0.000 0.000 0.272 187 Y C 2.094 177.981 175.900 -0.021 0.000 1.169 187 Y CA -0.334 57.764 58.100 -0.004 0.000 1.285 187 Y CB -0.189 38.270 38.460 -0.000 0.000 1.078 187 Y HN 0.393 nan 8.280 nan 0.000 0.523 188 G N 0.256 109.112 108.800 0.094 0.000 2.176 188 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 188 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 188 G C -0.204 174.691 174.900 -0.009 0.000 0.986 188 G CA -0.302 44.814 45.100 0.026 0.000 0.643 188 G HN 0.446 nan 8.290 nan 0.000 0.522 189 N N 0.656 119.365 118.700 0.013 0.000 2.497 189 N HA 0.499 5.239 4.740 -0.000 0.000 0.271 189 N C 0.395 175.844 175.510 -0.100 0.000 1.142 189 N CA 0.614 53.603 53.050 -0.102 0.000 0.965 189 N CB 1.134 39.558 38.487 -0.106 0.000 1.077 189 N HN 0.416 nan 8.380 nan 0.000 0.462 190 G N 2.019 110.705 108.800 -0.191 0.000 2.660 190 G HA2 0.335 4.295 3.960 -0.000 0.000 0.305 190 G HA3 0.335 4.295 3.960 -0.000 0.000 0.305 190 G C -1.261 173.580 174.900 -0.099 0.000 1.329 190 G CA -0.590 44.444 45.100 -0.110 0.000 1.000 190 G HN 0.484 nan 8.290 nan 0.000 0.514 191 W N 1.575 122.876 121.300 0.001 0.000 2.365 191 W HA 0.507 5.167 4.660 -0.000 0.000 0.316 191 W C 0.807 177.347 176.519 0.034 0.000 1.164 191 W CA -0.581 56.787 57.345 0.038 0.000 1.204 191 W CB 1.850 31.341 29.460 0.051 0.000 1.213 191 W HN 0.452 nan 8.180 nan 0.000 0.539 192 T N 1.408 116.133 114.554 0.285 0.000 2.743 192 T HA 0.485 4.835 4.350 -0.000 0.000 0.292 192 T C -0.656 174.181 174.700 0.229 0.000 0.972 192 T CA -0.692 61.522 62.100 0.190 0.000 0.967 192 T CB 0.339 69.275 68.868 0.113 0.000 0.926 192 T HN 0.201 nan 8.240 nan 0.000 0.459 193 V N 7.383 127.460 119.914 0.273 0.000 2.508 193 V HA 0.190 4.310 4.120 -0.000 0.000 0.281 193 V C 1.362 177.615 176.094 0.264 0.000 1.041 193 V CA -0.171 62.298 62.300 0.282 0.000 1.016 193 V CB 0.542 32.623 31.823 0.430 0.000 0.984 193 V HN 0.915 nan 8.190 nan 0.000 0.478 194 L N 2.442 123.728 121.223 0.105 0.000 2.316 194 L HA 0.288 4.628 4.340 -0.000 0.000 0.207 194 L C 0.905 177.673 176.870 -0.170 0.000 1.070 194 L CA 0.688 55.503 54.840 -0.042 0.000 0.820 194 L CB 0.061 42.043 42.059 -0.127 0.000 0.992 194 L HN 0.628 nan 8.230 nan 0.000 0.466 195 Q N 0.441 120.118 119.800 -0.206 0.000 2.377 195 Q HA 0.485 4.825 4.340 -0.000 0.000 0.279 195 Q C -1.660 174.039 176.000 -0.501 0.000 1.049 195 Q CA -0.567 55.051 55.803 -0.309 0.000 0.825 195 Q CB 3.458 32.286 28.738 0.150 0.000 1.401 195 Q HN 0.028 nan 8.270 nan 0.000 0.404 196 R N 1.596 121.687 120.500 -0.682 0.000 2.626 196 R HA 0.580 4.920 4.340 -0.000 0.000 0.274 196 R C -1.644 174.495 176.300 -0.268 0.000 1.031 196 R CA -0.365 55.422 56.100 -0.522 0.000 0.898 196 R CB 1.373 31.232 30.300 -0.736 0.000 1.222 196 R HN 0.546 nan 8.270 nan 0.000 0.455 197 R N 4.064 124.451 120.500 -0.189 0.000 2.584 197 R HA 0.452 4.792 4.340 -0.000 0.000 0.276 197 R C -0.820 175.443 176.300 -0.063 0.000 1.046 197 R CA -0.708 55.324 56.100 -0.112 0.000 0.906 197 R CB 1.776 31.992 30.300 -0.141 0.000 1.215 197 R HN 0.595 nan 8.270 nan 0.000 0.449 198 L N -1.179 120.010 121.223 -0.056 0.000 4.639 198 L HA 0.338 4.678 4.340 -0.000 0.000 0.462 198 L C 0.041 176.820 176.870 -0.151 0.000 1.019 198 L CA 0.102 54.906 54.840 -0.060 0.000 1.733 198 L CB 0.055 42.060 42.059 -0.089 0.000 1.673 198 L HN 0.589 nan 8.230 nan 0.000 0.613 199 D N -1.003 119.110 120.400 -0.478 0.000 2.520 199 D HA 0.222 4.862 4.640 -0.000 0.000 0.386 199 D C 1.259 176.975 176.300 -0.973 0.000 1.267 199 D CA 0.545 54.190 54.000 -0.593 0.000 0.958 199 D CB -0.323 40.345 40.800 -0.220 0.000 1.462 199 D HN 0.511 nan 8.370 nan 0.000 0.438 200 G N 0.953 108.921 108.800 -1.387 0.000 2.168 200 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 200 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 200 G C 1.220 175.979 174.900 -0.235 0.000 0.997 200 G CA 1.407 46.054 45.100 -0.755 0.000 0.708 200 G HN 0.969 nan 8.290 nan 0.000 0.520 201 S N -1.165 114.431 115.700 -0.173 0.000 2.406 201 S HA 0.190 4.660 4.470 -0.000 0.000 0.228 201 S C 0.962 175.582 174.600 0.033 0.000 1.020 201 S CA 1.458 59.629 58.200 -0.050 0.000 0.965 201 S CB 0.345 63.523 63.200 -0.038 0.000 0.798 201 S HN 0.578 nan 8.310 nan 0.000 0.488 202 E N 1.505 121.770 120.200 0.109 0.000 2.250 202 E HA 0.507 4.857 4.350 -0.000 0.000 0.265 202 E C -1.310 175.392 176.600 0.171 0.000 1.033 202 E CA -0.648 55.843 56.400 0.152 0.000 0.888 202 E CB 1.125 30.950 29.700 0.208 0.000 1.151 202 E HN 0.215 nan 8.360 nan 0.000 0.412 203 D N 1.428 121.851 120.400 0.037 0.000 2.349 203 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 203 D C -0.601 175.620 176.300 -0.131 0.000 1.071 203 D CA -0.301 53.708 54.000 0.015 0.000 0.832 203 D CB 0.240 41.004 40.800 -0.061 0.000 1.086 203 D HN 0.315 nan 8.370 nan 0.000 0.504 204 F N 1.818 121.756 119.950 -0.020 0.000 2.732 204 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 204 F C 1.536 177.328 175.800 -0.012 0.000 1.110 204 F CA -0.181 57.821 58.000 0.004 0.000 1.355 204 F CB 0.039 39.136 39.000 0.161 0.000 1.081 204 F HN 0.223 nan 8.300 nan 0.000 0.565 205 R N 1.975 122.517 120.500 0.071 0.000 2.891 205 R HA 0.185 4.525 4.340 -0.000 0.000 0.248 205 R C -0.259 176.098 176.300 0.094 0.000 1.439 205 R CA -0.126 56.057 56.100 0.139 0.000 1.288 205 R CB -0.130 30.222 30.300 0.087 0.000 1.212 205 R HN -0.069 nan 8.270 nan 0.000 0.605 206 R N 1.225 121.785 120.500 0.101 0.000 2.923 206 R HA 0.286 4.626 4.340 -0.000 0.000 0.252 206 R C -0.052 176.366 176.300 0.197 0.000 1.130 206 R CA -1.090 54.977 56.100 -0.055 0.000 1.043 206 R CB 0.673 30.471 30.300 -0.837 0.000 1.205 206 R HN 0.573 nan 8.270 nan 0.000 0.495 207 N N -1.310 117.414 118.700 0.040 0.000 2.448 207 N HA 0.048 4.788 4.740 -0.000 0.000 0.274 207 N C 0.881 176.476 175.510 0.142 0.000 1.239 207 N CA -0.698 52.268 53.050 -0.139 0.000 0.982 207 N CB 0.480 38.884 38.487 -0.138 0.000 1.199 207 N HN 0.633 nan 8.380 nan 0.000 0.576 208 W N 0.145 121.399 121.300 -0.078 0.000 2.315 208 W HA -0.235 4.425 4.660 -0.000 0.000 0.323 208 W C 1.321 177.915 176.519 0.125 0.000 1.233 208 W CA 1.730 59.118 57.345 0.071 0.000 1.267 208 W CB -0.340 29.134 29.460 0.023 0.000 1.160 208 W HN 0.265 nan 8.180 nan 0.000 0.474 209 V N 1.244 121.270 119.914 0.186 0.000 2.332 209 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 209 V C 2.406 178.504 176.094 0.007 0.000 1.055 209 V CA 2.442 64.785 62.300 0.071 0.000 1.038 209 V CB -1.042 30.847 31.823 0.109 0.000 0.651 209 V HN 0.294 nan 8.190 nan 0.000 0.450 210 Q N -1.541 118.273 119.800 0.023 0.000 2.124 210 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 210 Q C 2.147 178.202 176.000 0.091 0.000 0.977 210 Q CA 1.910 57.721 55.803 0.014 0.000 0.850 210 Q CB -0.224 28.442 28.738 -0.119 0.000 0.901 210 Q HN 0.689 nan 8.270 nan 0.000 0.429 211 Y N 0.850 121.180 120.300 0.049 0.000 2.439 211 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 211 Y C 2.259 178.036 175.900 -0.205 0.000 1.130 211 Y CA 0.961 59.067 58.100 0.009 0.000 1.254 211 Y CB 0.149 38.529 38.460 -0.132 0.000 1.000 211 Y HN -0.008 nan 8.280 nan 0.000 0.554 212 K N 0.028 120.290 120.400 -0.230 0.000 2.076 212 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 212 K C 1.489 177.936 176.600 -0.254 0.000 1.051 212 K CA 1.339 57.382 56.287 -0.407 0.000 0.949 212 K CB 0.194 32.507 32.500 -0.312 0.000 0.726 212 K HN 0.127 nan 8.250 nan 0.000 0.443 213 E N -0.054 120.070 120.200 -0.127 0.000 2.216 213 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 213 E C 0.597 177.120 176.600 -0.128 0.000 0.973 213 E CA 0.818 57.148 56.400 -0.116 0.000 0.851 213 E CB 0.677 30.345 29.700 -0.053 0.000 0.804 213 E HN 0.477 nan 8.360 nan 0.000 0.477 214 G N 1.129 109.903 108.800 -0.042 0.000 2.617 214 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 214 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 214 G C -0.690 174.199 174.900 -0.017 0.000 1.214 214 G CA -0.483 44.560 45.100 -0.094 0.000 0.796 214 G HN 0.133 nan 8.290 nan 0.000 0.654 215 F N -0.888 119.001 119.950 -0.102 0.000 2.745 215 F HA 0.949 5.476 4.527 -0.000 0.000 0.316 215 F C 0.767 176.463 175.800 -0.174 0.000 1.155 215 F CA -0.299 57.581 58.000 -0.200 0.000 0.937 215 F CB 1.049 39.870 39.000 -0.298 0.000 1.361 215 F HN 2.505 nan 8.300 nan 0.000 0.472 216 G N 0.538 109.327 108.800 -0.018 0.000 2.698 216 G HA2 0.167 4.127 3.960 -0.000 0.000 0.225 216 G HA3 0.167 4.127 3.960 -0.000 0.000 0.225 216 G C -1.954 172.771 174.900 -0.291 0.000 1.345 216 G CA -0.551 44.522 45.100 -0.047 0.000 0.871 216 G HN 1.251 nan 8.290 nan 0.000 0.540 217 H N -1.378 117.749 119.070 0.094 0.000 2.622 217 H HA 0.727 5.283 4.556 -0.000 0.000 0.363 217 H C 0.251 175.543 175.328 -0.060 0.000 1.151 217 H CA -0.710 55.344 56.048 0.010 0.000 1.184 217 H CB 1.559 31.331 29.762 0.017 0.000 1.643 217 H HN 0.538 nan 8.280 nan 0.000 0.531 218 L N 2.037 123.215 121.223 -0.075 0.000 2.309 218 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 218 L C -0.188 176.658 176.870 -0.041 0.000 1.036 218 L CA -0.570 54.138 54.840 -0.220 0.000 0.806 218 L CB 1.233 43.112 42.059 -0.300 0.000 1.220 218 L HN 0.712 nan 8.230 nan 0.000 0.429 219 S N 1.226 116.923 115.700 -0.005 0.000 2.570 219 S HA 0.572 5.042 4.470 -0.000 0.000 0.286 219 S C -2.434 172.240 174.600 0.124 0.000 1.099 219 S CA -1.364 56.859 58.200 0.039 0.000 0.913 219 S CB 2.244 65.460 63.200 0.027 0.000 1.085 219 S HN 0.289 nan 8.310 nan 0.000 0.480 220 P HA -0.004 nan 4.420 nan 0.000 0.219 220 P C 0.412 177.845 177.300 0.221 0.000 1.150 220 P CA 1.100 64.287 63.100 0.146 0.000 0.814 220 P CB -0.131 31.596 31.700 0.046 0.000 0.787 221 D N -1.612 118.868 120.400 0.132 0.000 2.358 221 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 221 D C -0.084 176.252 176.300 0.060 0.000 1.123 221 D CA -0.396 53.669 54.000 0.108 0.000 0.833 221 D CB -1.232 39.599 40.800 0.052 0.000 0.946 221 D HN -0.003 nan 8.370 nan 0.000 0.505 222 D N 0.258 120.656 120.400 -0.004 0.000 2.697 222 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 222 D C -0.018 176.219 176.300 -0.105 0.000 1.167 222 D CA 1.516 55.380 54.000 -0.227 0.000 0.656 222 D CB -1.288 39.291 40.800 -0.368 0.000 1.025 222 D HN 0.365 nan 8.370 nan 0.000 0.419 223 T N -2.182 112.344 114.554 -0.046 0.000 3.266 223 T HA 0.409 4.759 4.350 -0.000 0.000 0.278 223 T C 0.348 175.043 174.700 -0.010 0.000 1.010 223 T CA 0.097 62.179 62.100 -0.030 0.000 0.909 223 T CB 1.016 69.873 68.868 -0.017 0.000 1.122 223 T HN 0.221 nan 8.240 nan 0.000 0.536 224 T N 0.918 115.485 114.554 0.022 0.000 2.883 224 T HA 0.457 4.807 4.350 -0.000 0.000 0.301 224 T C -1.631 173.168 174.700 0.165 0.000 1.158 224 T CA -0.626 61.527 62.100 0.089 0.000 1.007 224 T CB 2.030 70.971 68.868 0.122 0.000 1.186 224 T HN 0.349 nan 8.240 nan 0.000 0.499 225 E N 1.829 122.140 120.200 0.184 0.000 2.248 225 E HA 0.700 5.050 4.350 -0.000 0.000 0.272 225 E C -0.925 175.869 176.600 0.324 0.000 1.008 225 E CA -0.647 55.864 56.400 0.185 0.000 0.856 225 E CB 1.443 31.285 29.700 0.238 0.000 1.120 225 E HN 0.545 nan 8.360 nan 0.000 0.397 226 F N -1.624 118.434 119.950 0.181 0.000 2.842 226 F HA 0.433 4.960 4.527 -0.000 0.000 0.319 226 F C -2.138 173.668 175.800 0.010 0.000 1.159 226 F CA -1.272 56.713 58.000 -0.025 0.000 0.902 226 F CB 1.150 40.089 39.000 -0.101 0.000 1.311 226 F HN 0.554 nan 8.300 nan 0.000 0.453 227 W N 4.985 126.037 121.300 -0.414 0.000 2.499 227 W HA 0.395 5.055 4.660 -0.000 0.000 0.320 227 W C -0.335 176.030 176.519 -0.258 0.000 1.010 227 W CA -0.927 56.145 57.345 -0.455 0.000 1.267 227 W CB 1.973 30.759 29.460 -1.123 0.000 1.316 227 W HN 0.868 nan 8.180 nan 0.000 0.431 228 L N 5.294 126.209 121.223 -0.514 0.000 2.013 228 L HA 0.098 4.438 4.340 -0.000 0.000 0.212 228 L C 0.902 177.430 176.870 -0.570 0.000 1.073 228 L CA 2.948 57.534 54.840 -0.423 0.000 0.753 228 L CB -0.780 41.079 42.059 -0.333 0.000 0.890 228 L HN 0.668 nan 8.230 nan 0.000 0.432 229 G N -1.921 106.359 108.800 -0.868 0.000 2.760 229 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.540 229 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.540 229 G C 0.062 174.652 174.900 -0.518 0.000 1.476 229 G CA -0.034 44.769 45.100 -0.495 0.000 0.949 229 G HN 0.267 nan 8.290 nan 0.000 0.633 230 N N 0.066 118.479 118.700 -0.477 0.000 2.104 230 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 230 N C 1.973 177.037 175.510 -0.743 0.000 1.024 230 N CA 1.533 54.109 53.050 -0.790 0.000 0.853 230 N CB 0.067 37.618 38.487 -1.559 0.000 1.008 230 N HN 0.598 nan 8.380 nan 0.000 0.424 231 E N 1.637 121.458 120.200 -0.632 0.000 2.077 231 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 231 E C 1.524 178.010 176.600 -0.190 0.000 0.989 231 E CA 1.471 57.746 56.400 -0.210 0.000 0.800 231 E CB 0.104 29.745 29.700 -0.099 0.000 0.746 231 E HN 0.229 nan 8.360 nan 0.000 0.452 232 K N -0.092 120.064 120.400 -0.408 0.000 2.026 232 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 232 K C 2.283 178.727 176.600 -0.260 0.000 1.048 232 K CA 1.589 57.542 56.287 -0.557 0.000 0.929 232 K CB -0.279 31.561 32.500 -1.100 0.000 0.713 232 K HN 0.185 nan 8.250 nan 0.000 0.439 233 I N 0.527 120.942 120.570 -0.258 0.000 2.208 233 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 233 I C 2.601 178.675 176.117 -0.072 0.000 1.097 233 I CA 1.563 62.779 61.300 -0.141 0.000 1.363 233 I CB -0.414 37.508 38.000 -0.130 0.000 1.051 233 I HN 0.288 nan 8.210 nan 0.000 0.413 234 H N 1.359 120.355 119.070 -0.123 0.000 2.353 234 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 234 H C 2.097 177.412 175.328 -0.022 0.000 1.090 234 H CA 1.686 57.707 56.048 -0.045 0.000 1.327 234 H CB -0.260 29.547 29.762 0.076 0.000 1.383 234 H HN 0.192 nan 8.280 nan 0.000 0.508 235 L N -0.259 120.842 121.223 -0.205 0.000 2.012 235 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 235 L C 2.576 179.380 176.870 -0.110 0.000 1.073 235 L CA 1.556 56.282 54.840 -0.189 0.000 0.748 235 L CB -0.430 41.639 42.059 0.018 0.000 0.891 235 L HN 0.335 nan 8.230 nan 0.000 0.431 236 I N -0.221 120.315 120.570 -0.057 0.000 2.142 236 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 236 I C 2.646 178.622 176.117 -0.234 0.000 1.078 236 I CA 2.011 63.251 61.300 -0.099 0.000 1.343 236 I CB -0.697 37.220 38.000 -0.139 0.000 1.046 236 I HN 0.407 nan 8.210 nan 0.000 0.405 237 T N -2.868 111.503 114.554 -0.304 0.000 3.072 237 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 237 T C 1.332 176.030 174.700 -0.004 0.000 1.127 237 T CA 1.287 63.242 62.100 -0.241 0.000 1.107 237 T CB -0.647 68.075 68.868 -0.242 0.000 0.910 237 T HN 0.489 nan 8.240 nan 0.000 0.513 238 T N -1.041 113.468 114.554 -0.075 0.000 3.145 238 T HA 0.207 4.557 4.350 -0.000 0.000 0.281 238 T C 1.611 176.293 174.700 -0.030 0.000 1.003 238 T CA -0.099 61.974 62.100 -0.044 0.000 0.901 238 T CB 0.107 68.911 68.868 -0.108 0.000 1.112 238 T HN 0.598 nan 8.240 nan 0.000 0.535 239 Q N 1.851 121.657 119.800 0.009 0.000 2.226 239 Q HA 0.017 4.357 4.340 -0.000 0.000 0.204 239 Q C 1.147 177.173 176.000 0.044 0.000 0.975 239 Q CA 1.179 56.996 55.803 0.023 0.000 0.866 239 Q CB -0.201 28.570 28.738 0.054 0.000 0.915 239 Q HN 0.596 nan 8.270 nan 0.000 0.440 240 S N -1.712 114.031 115.700 0.071 0.000 2.776 240 S HA 0.245 4.715 4.470 -0.000 0.000 0.292 240 S C 0.260 174.894 174.600 0.057 0.000 1.187 240 S CA -0.195 58.036 58.200 0.051 0.000 0.834 240 S CB 1.187 64.410 63.200 0.039 0.000 1.199 240 S HN 0.046 nan 8.310 nan 0.000 0.514 241 T N 0.766 115.344 114.554 0.040 0.000 3.148 241 T HA 0.235 4.585 4.350 -0.000 0.000 0.253 241 T C 0.426 175.152 174.700 0.043 0.000 1.134 241 T CA -0.081 62.045 62.100 0.044 0.000 1.051 241 T CB -0.761 68.127 68.868 0.034 0.000 0.959 241 T HN 0.453 nan 8.240 nan 0.000 0.525 242 L N 3.271 124.509 121.223 0.025 0.000 2.367 242 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 242 L C -2.204 174.661 176.870 -0.008 0.000 1.129 242 L CA -1.607 53.221 54.840 -0.019 0.000 0.839 242 L CB 1.124 43.128 42.059 -0.092 0.000 1.133 242 L HN 0.111 nan 8.230 nan 0.000 0.453 243 P HA 0.299 nan 4.420 nan 0.000 0.284 243 P C -1.433 175.874 177.300 0.012 0.000 1.253 243 P CA -0.101 63.053 63.100 0.091 0.000 0.800 243 P CB 0.625 32.436 31.700 0.184 0.000 0.961 244 Y N 0.594 120.947 120.300 0.088 0.000 2.457 244 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 244 Y C 0.521 176.440 175.900 0.032 0.000 1.119 244 Y CA -0.673 57.489 58.100 0.103 0.000 1.143 244 Y CB 1.654 40.208 38.460 0.156 0.000 1.230 244 Y HN 0.352 nan 8.280 nan 0.000 0.469 245 A N 2.564 125.506 122.820 0.203 0.000 2.337 245 A HA 0.695 5.015 4.320 -0.000 0.000 0.329 245 A C -1.817 175.892 177.584 0.208 0.000 1.146 245 A CA -0.639 51.433 52.037 0.057 0.000 0.800 245 A CB 1.001 20.040 19.000 0.065 0.000 1.220 245 A HN 0.646 nan 8.150 nan 0.000 0.472 246 L N 1.521 122.811 121.223 0.111 0.000 2.317 246 L HA 0.837 5.177 4.340 -0.000 0.000 0.281 246 L C -0.134 176.766 176.870 0.051 0.000 1.024 246 L CA -0.411 54.424 54.840 -0.009 0.000 0.810 246 L CB 1.495 43.293 42.059 -0.434 0.000 1.240 246 L HN 0.729 nan 8.230 nan 0.000 0.427 247 R N 5.032 125.533 120.500 0.002 0.000 2.360 247 R HA 0.641 4.981 4.340 -0.000 0.000 0.318 247 R C -1.545 174.599 176.300 -0.259 0.000 0.950 247 R CA -0.329 55.678 56.100 -0.155 0.000 0.837 247 R CB 0.744 30.787 30.300 -0.428 0.000 1.165 247 R HN 0.788 nan 8.270 nan 0.000 0.458 248 I N 3.063 123.469 120.570 -0.274 0.000 2.353 248 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 248 I C -0.124 175.714 176.117 -0.465 0.000 0.992 248 I CA -0.421 60.644 61.300 -0.393 0.000 1.268 248 I CB 1.758 39.420 38.000 -0.563 0.000 1.387 248 I HN 0.626 nan 8.210 nan 0.000 0.478 249 E N 6.190 126.126 120.200 -0.440 0.000 2.218 249 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 249 E C -1.614 174.738 176.600 -0.413 0.000 0.879 249 E CA -0.698 55.447 56.400 -0.424 0.000 0.762 249 E CB 1.411 30.896 29.700 -0.358 0.000 1.166 249 E HN 0.277 nan 8.360 nan 0.000 0.415 250 L N 2.733 123.667 121.223 -0.481 0.000 2.319 250 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 250 L C -0.436 176.286 176.870 -0.246 0.000 1.011 250 L CA -0.643 53.963 54.840 -0.390 0.000 0.818 250 L CB 1.586 43.331 42.059 -0.523 0.000 1.316 250 L HN 0.625 nan 8.230 nan 0.000 0.432 251 E N 0.334 120.494 120.200 -0.067 0.000 2.291 251 E HA 0.358 4.708 4.350 -0.000 0.000 0.276 251 E C -1.584 175.080 176.600 0.106 0.000 0.896 251 E CA -0.564 55.860 56.400 0.041 0.000 0.774 251 E CB 1.969 31.625 29.700 -0.073 0.000 1.227 251 E HN 0.732 nan 8.360 nan 0.000 0.413 252 D N 1.718 122.281 120.400 0.272 0.000 2.511 252 D HA 0.116 4.756 4.640 -0.000 0.000 0.276 252 D C 0.222 176.567 176.300 0.075 0.000 1.220 252 D CA -0.381 53.792 54.000 0.288 0.000 1.077 252 D CB 0.222 41.271 40.800 0.415 0.000 1.126 252 D HN 0.487 nan 8.370 nan 0.000 0.583 253 W N -0.669 120.765 121.300 0.223 0.000 3.438 253 W HA 0.228 4.888 4.660 -0.000 0.000 0.322 253 W C 0.951 177.541 176.519 0.119 0.000 1.261 253 W CA 0.089 57.512 57.345 0.131 0.000 1.788 253 W CB -0.245 29.264 29.460 0.083 0.000 1.065 253 W HN 0.420 nan 8.180 nan 0.000 0.715 254 S N -1.628 114.223 115.700 0.251 0.000 2.855 254 S HA 0.480 4.950 4.470 -0.000 0.000 0.249 254 S C 1.301 175.963 174.600 0.102 0.000 1.033 254 S CA 0.059 58.356 58.200 0.161 0.000 1.038 254 S CB 0.113 63.386 63.200 0.122 0.000 0.960 254 S HN 0.416 nan 8.310 nan 0.000 0.548 255 G N 1.504 110.358 108.800 0.090 0.000 2.184 255 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 255 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 255 G C -0.035 174.914 174.900 0.082 0.000 0.975 255 G CA 0.335 45.472 45.100 0.063 0.000 0.642 255 G HN 0.615 nan 8.290 nan 0.000 0.536 256 K N 0.610 121.082 120.400 0.120 0.000 2.185 256 K HA 0.542 4.862 4.320 -0.000 0.000 0.271 256 K C 0.291 177.084 176.600 0.322 0.000 1.013 256 K CA 0.040 56.437 56.287 0.184 0.000 0.943 256 K CB 0.781 33.360 32.500 0.132 0.000 0.998 256 K HN 0.256 nan 8.250 nan 0.000 0.468 257 K N 0.515 121.085 120.400 0.283 0.000 2.385 257 K HA 0.594 4.914 4.320 -0.000 0.000 0.248 257 K C -0.505 176.079 176.600 -0.028 0.000 0.955 257 K CA -1.066 55.293 56.287 0.119 0.000 0.816 257 K CB 2.263 34.756 32.500 -0.012 0.000 1.250 257 K HN 0.734 nan 8.250 nan 0.000 0.434 258 G N 0.283 108.761 108.800 -0.536 0.000 2.690 258 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 258 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 258 G C -1.126 173.366 174.900 -0.679 0.000 1.399 258 G CA -0.536 44.099 45.100 -0.774 0.000 0.890 258 G HN 0.542 nan 8.290 nan 0.000 0.485 259 T N -2.386 111.872 114.554 -0.494 0.000 2.883 259 T HA 0.872 5.222 4.350 -0.000 0.000 0.296 259 T C -0.638 173.875 174.700 -0.312 0.000 1.117 259 T CA -0.378 61.472 62.100 -0.415 0.000 1.006 259 T CB 2.079 70.770 68.868 -0.295 0.000 1.191 259 T HN 2.019 nan 8.240 nan 0.000 0.508 260 A N 1.508 124.162 122.820 -0.277 0.000 2.437 260 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 260 A C -1.536 175.960 177.584 -0.148 0.000 1.038 260 A CA -0.806 51.184 52.037 -0.078 0.000 0.708 260 A CB 1.253 20.292 19.000 0.066 0.000 1.251 260 A HN 0.795 nan 8.150 nan 0.000 0.409 261 D N 0.917 121.134 120.400 -0.305 0.000 2.248 261 D HA 0.599 5.239 4.640 -0.000 0.000 0.246 261 D C -1.350 174.631 176.300 -0.532 0.000 1.027 261 D CA 0.453 54.277 54.000 -0.293 0.000 0.853 261 D CB 1.494 42.163 40.800 -0.219 0.000 1.243 261 D HN 0.435 nan 8.370 nan 0.000 0.462 262 Y N -0.001 120.212 120.300 -0.144 0.000 2.442 262 Y HA 0.533 5.083 4.550 -0.000 0.000 0.344 262 Y C 0.195 175.919 175.900 -0.293 0.000 0.976 262 Y CA -1.087 56.895 58.100 -0.197 0.000 1.040 262 Y CB 1.987 40.322 38.460 -0.208 0.000 1.228 262 Y HN 0.378 nan 8.280 nan 0.000 0.451 263 A N 1.239 123.839 122.820 -0.366 0.000 2.306 263 A HA 0.638 4.958 4.320 -0.000 0.000 0.314 263 A C 0.027 177.383 177.584 -0.379 0.000 1.164 263 A CA -0.604 50.977 52.037 -0.759 0.000 0.822 263 A CB 0.314 18.486 19.000 -1.380 0.000 1.130 263 A HN 1.155 nan 8.150 nan 0.000 0.496 264 V N 1.124 120.835 119.914 -0.338 0.000 5.961 264 V HA -0.226 3.894 4.120 -0.000 0.000 0.311 264 V C -0.013 176.159 176.094 0.129 0.000 0.552 264 V CA 1.084 63.360 62.300 -0.041 0.000 0.641 264 V CB -2.661 29.155 31.823 -0.012 0.000 0.286 264 V HN 1.082 nan 8.190 nan 0.000 0.939 265 F N 2.887 122.857 119.950 0.032 0.000 2.467 265 F HA 0.586 5.113 4.527 -0.000 0.000 0.362 265 F C 0.515 176.348 175.800 0.054 0.000 1.090 265 F CA 0.149 58.185 58.000 0.061 0.000 1.202 265 F CB 0.520 39.554 39.000 0.056 0.000 1.113 265 F HN 0.246 nan 8.300 nan 0.000 0.541 266 K N 4.834 124.825 120.400 -0.682 0.000 2.502 266 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 266 K C -1.797 174.397 176.600 -0.677 0.000 0.938 266 K CA -1.055 54.884 56.287 -0.580 0.000 0.819 266 K CB 2.779 35.165 32.500 -0.190 0.000 1.333 266 K HN 0.401 nan 8.250 nan 0.000 0.434 267 V N 1.690 121.364 119.914 -0.400 0.000 2.487 267 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 267 V C 0.602 176.747 176.094 0.084 0.000 1.028 267 V CA -0.651 61.565 62.300 -0.141 0.000 0.860 267 V CB 1.614 33.423 31.823 -0.024 0.000 0.991 267 V HN 0.977 nan 8.190 nan 0.000 0.427 268 G N 3.011 111.841 108.800 0.050 0.000 2.570 268 G HA2 0.322 4.282 3.960 -0.000 0.000 0.276 268 G HA3 0.322 4.282 3.960 -0.000 0.000 0.276 268 G C 0.247 174.879 174.900 -0.446 0.000 1.346 268 G CA -0.166 44.896 45.100 -0.063 0.000 1.034 268 G HN 0.589 nan 8.290 nan 0.000 0.512 269 T N -0.852 113.381 114.554 -0.534 0.000 2.856 269 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 269 T C 1.588 175.937 174.700 -0.585 0.000 1.062 269 T CA 0.353 62.080 62.100 -0.622 0.000 1.083 269 T CB 1.190 69.897 68.868 -0.268 0.000 0.984 269 T HN 0.685 nan 8.240 nan 0.000 0.542 270 E N 0.823 120.619 120.200 -0.673 0.000 2.106 270 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 270 E C 1.472 177.868 176.600 -0.340 0.000 0.984 270 E CA 1.175 57.036 56.400 -0.898 0.000 0.806 270 E CB 0.080 29.477 29.700 -0.504 0.000 0.750 270 E HN 0.561 nan 8.360 nan 0.000 0.458 271 E N 0.732 120.811 120.200 -0.202 0.000 2.209 271 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 271 E C 0.950 177.494 176.600 -0.093 0.000 0.993 271 E CA 1.254 57.591 56.400 -0.105 0.000 0.819 271 E CB -0.044 29.615 29.700 -0.068 0.000 0.745 271 E HN 0.203 nan 8.360 nan 0.000 0.477 272 D N -0.487 119.840 120.400 -0.121 0.000 2.388 272 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 272 D C -0.503 175.792 176.300 -0.009 0.000 1.133 272 D CA -0.085 53.880 54.000 -0.059 0.000 0.831 272 D CB -0.067 40.701 40.800 -0.053 0.000 0.962 272 D HN -0.206 nan 8.370 nan 0.000 0.502 273 K N -0.205 120.184 120.400 -0.019 0.000 3.071 273 K HA -0.254 4.066 4.320 -0.000 0.000 0.265 273 K C -0.644 176.159 176.600 0.339 0.000 1.060 273 K CA 0.244 56.654 56.287 0.205 0.000 0.767 273 K CB -2.569 30.053 32.500 0.205 0.000 1.241 273 K HN 0.310 nan 8.250 nan 0.000 0.486 274 Y N -1.674 118.742 120.300 0.194 0.000 3.037 274 Y HA -0.347 4.203 4.550 -0.000 0.000 0.204 274 Y C 1.021 177.100 175.900 0.297 0.000 1.275 274 Y CA 1.184 59.355 58.100 0.118 0.000 1.066 274 Y CB -1.374 37.072 38.460 -0.024 0.000 1.305 274 Y HN 0.346 nan 8.280 nan 0.000 0.499 275 R N 1.094 121.767 120.500 0.288 0.000 2.623 275 R HA 0.350 4.690 4.340 -0.000 0.000 0.271 275 R C 0.089 176.440 176.300 0.086 0.000 1.043 275 R CA -0.398 55.843 56.100 0.235 0.000 1.083 275 R CB 0.412 30.770 30.300 0.096 0.000 0.974 275 R HN 0.514 nan 8.270 nan 0.000 0.436 276 L N 3.945 125.079 121.223 -0.149 0.000 2.307 276 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 276 L C -0.833 175.824 176.870 -0.356 0.000 1.051 276 L CA -0.135 54.364 54.840 -0.569 0.000 0.804 276 L CB 1.577 42.728 42.059 -1.514 0.000 1.197 276 L HN 0.932 nan 8.230 nan 0.000 0.431 277 T N 0.902 115.278 114.554 -0.296 0.000 2.889 277 T HA 0.627 4.977 4.350 -0.000 0.000 0.315 277 T C -1.142 173.527 174.700 -0.052 0.000 1.291 277 T CA -0.639 61.336 62.100 -0.209 0.000 1.028 277 T CB 1.605 70.384 68.868 -0.148 0.000 1.235 277 T HN 0.687 nan 8.240 nan 0.000 0.491 278 Y N -0.907 119.375 120.300 -0.030 0.000 2.592 278 Y HA 0.831 5.381 4.550 -0.000 0.000 0.334 278 Y C 0.759 176.699 175.900 0.066 0.000 1.136 278 Y CA -1.067 57.056 58.100 0.039 0.000 1.042 278 Y CB 0.809 39.352 38.460 0.138 0.000 1.325 278 Y HN 0.802 nan 8.280 nan 0.000 0.457 279 A N 1.808 124.748 122.820 0.200 0.000 1.840 279 A HA 0.268 4.588 4.320 -0.000 0.000 0.214 279 A C -0.159 177.683 177.584 0.430 0.000 1.198 279 A CA 2.243 54.408 52.037 0.213 0.000 0.608 279 A CB -0.684 18.424 19.000 0.181 0.000 0.839 279 A HN 1.175 nan 8.150 nan 0.000 0.443 280 Y N -5.658 114.932 120.300 0.483 0.000 2.677 280 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 280 Y C -0.829 175.347 175.900 0.460 0.000 1.196 280 Y CA -2.461 55.943 58.100 0.507 0.000 1.059 280 Y CB 0.096 38.723 38.460 0.279 0.000 1.315 280 Y HN 0.145 nan 8.280 nan 0.000 0.455 281 F N 3.362 123.550 119.950 0.396 0.000 2.495 281 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 281 F C 0.357 176.198 175.800 0.069 0.000 1.090 281 F CA -0.666 57.318 58.000 -0.027 0.000 1.235 281 F CB 0.615 39.621 39.000 0.009 0.000 1.119 281 F HN 0.636 nan 8.300 nan 0.000 0.562 282 I N 3.444 123.561 120.570 -0.755 0.000 2.628 282 I HA 0.286 4.456 4.170 -0.000 0.000 0.255 282 I C 1.210 176.875 176.117 -0.752 0.000 1.119 282 I CA 0.794 61.819 61.300 -0.459 0.000 1.448 282 I CB -0.415 37.420 38.000 -0.276 0.000 1.133 282 I HN 0.780 nan 8.210 nan 0.000 0.438 283 G N -0.399 107.527 108.800 -1.457 0.000 2.356 283 G HA2 0.433 4.393 3.960 -0.000 0.000 0.300 283 G HA3 0.433 4.393 3.960 -0.000 0.000 0.300 283 G C -0.884 173.702 174.900 -0.523 0.000 1.331 283 G CA -0.182 44.335 45.100 -0.971 0.000 0.905 283 G HN 0.537 nan 8.290 nan 0.000 0.587 284 G N -1.303 107.436 108.800 -0.102 0.000 2.397 284 G HA2 0.407 4.367 3.960 -0.000 0.000 0.453 284 G HA3 0.407 4.367 3.960 -0.000 0.000 0.453 284 G C 0.120 175.074 174.900 0.090 0.000 1.579 284 G CA 0.435 45.523 45.100 -0.020 0.000 0.906 284 G HN 0.853 nan 8.290 nan 0.000 0.675 285 E N 0.292 120.501 120.200 0.015 0.000 2.401 285 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 285 E C 2.515 179.135 176.600 0.034 0.000 1.023 285 E CA 1.278 57.719 56.400 0.068 0.000 0.859 285 E CB 0.081 29.830 29.700 0.082 0.000 0.780 285 E HN 0.710 nan 8.360 nan 0.000 0.523 286 A N 0.873 123.588 122.820 -0.176 0.000 2.119 286 A HA 0.244 4.564 4.320 -0.000 0.000 0.216 286 A C 1.153 178.884 177.584 0.244 0.000 1.152 286 A CA 0.878 52.718 52.037 -0.329 0.000 0.708 286 A CB -0.267 18.365 19.000 -0.613 0.000 0.805 286 A HN 0.289 nan 8.150 nan 0.000 0.460 287 G N -0.689 108.262 108.800 0.252 0.000 2.712 287 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 287 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 287 G C -0.693 174.162 174.900 -0.074 0.000 1.321 287 G CA -0.071 45.116 45.100 0.146 0.000 0.813 287 G HN 0.410 nan 8.290 nan 0.000 0.599 288 D N 0.975 120.983 120.400 -0.653 0.000 2.558 288 D HA 0.577 5.217 4.640 -0.000 0.000 0.221 288 D C 1.436 177.541 176.300 -0.324 0.000 1.143 288 D CA 0.782 54.262 54.000 -0.868 0.000 1.010 288 D CB 0.315 40.253 40.800 -1.437 0.000 1.068 288 D HN 0.904 nan 8.370 nan 0.000 0.511 289 A N 2.897 125.424 122.820 -0.488 0.000 2.014 289 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 289 A C 1.579 179.088 177.584 -0.126 0.000 1.163 289 A CA 0.571 52.180 52.037 -0.714 0.000 0.652 289 A CB -0.552 17.235 19.000 -2.021 0.000 0.808 289 A HN 0.495 nan 8.150 nan 0.000 0.449 290 F N 0.273 120.227 119.950 0.006 0.000 2.451 290 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 290 F C 1.700 177.733 175.800 0.388 0.000 1.101 290 F CA 0.983 59.162 58.000 0.299 0.000 1.436 290 F CB -0.740 38.325 39.000 0.109 0.000 1.074 290 F HN 0.348 nan 8.300 nan 0.000 0.553 291 D N -0.487 120.179 120.400 0.443 0.000 2.349 291 D HA 0.256 4.896 4.640 -0.000 0.000 0.224 291 D C 0.910 177.374 176.300 0.273 0.000 1.029 291 D CA 0.998 55.201 54.000 0.339 0.000 0.879 291 D CB 0.080 41.000 40.800 0.200 0.000 0.906 291 D HN 0.266 nan 8.370 nan 0.000 0.528 292 G N -0.668 108.297 108.800 0.276 0.000 2.690 292 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 292 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 292 G C -1.038 173.976 174.900 0.190 0.000 1.277 292 G CA -0.515 44.728 45.100 0.238 0.000 0.799 292 G HN 0.164 nan 8.290 nan 0.000 0.613 293 F N 0.911 120.816 119.950 -0.076 0.000 2.576 293 F HA 0.662 5.189 4.527 -0.000 0.000 0.313 293 F C -0.173 175.464 175.800 -0.270 0.000 1.078 293 F CA -1.544 56.277 58.000 -0.299 0.000 0.921 293 F CB 2.031 40.621 39.000 -0.683 0.000 1.232 293 F HN 0.383 nan 8.300 nan 0.000 0.459 294 N N 5.389 123.484 118.700 -1.009 0.000 2.868 294 N HA 0.098 4.838 4.740 -0.000 0.000 0.252 294 N C 0.613 175.711 175.510 -0.686 0.000 1.130 294 N CA 0.158 52.823 53.050 -0.641 0.000 1.026 294 N CB -0.021 38.157 38.487 -0.515 0.000 1.335 294 N HN 0.540 nan 8.380 nan 0.000 0.516 295 F N 0.660 120.506 119.950 -0.173 0.000 2.333 295 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 295 F C 2.177 177.968 175.800 -0.015 0.000 1.083 295 F CA 1.083 59.097 58.000 0.024 0.000 1.395 295 F CB 0.019 39.073 39.000 0.089 0.000 1.056 295 F HN 0.556 nan 8.300 nan 0.000 0.529 296 G N -0.511 108.350 108.800 0.102 0.000 2.234 296 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.235 296 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.235 296 G C 0.976 175.927 174.900 0.084 0.000 0.997 296 G CA 0.503 45.640 45.100 0.062 0.000 0.623 296 G HN 0.305 nan 8.290 nan 0.000 0.514 297 D N 0.611 121.083 120.400 0.121 0.000 2.123 297 D HA 0.224 4.864 4.640 -0.000 0.000 0.196 297 D C 0.935 177.274 176.300 0.065 0.000 0.992 297 D CA 1.878 55.929 54.000 0.085 0.000 0.833 297 D CB 0.084 40.922 40.800 0.064 0.000 0.954 297 D HN 0.654 nan 8.370 nan 0.000 0.455 298 D N -3.407 117.036 120.400 0.071 0.000 2.655 298 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 298 D C -2.249 174.086 176.300 0.058 0.000 1.229 298 D CA -1.533 52.505 54.000 0.064 0.000 0.807 298 D CB 2.052 42.899 40.800 0.077 0.000 1.514 298 D HN -0.337 nan 8.370 nan 0.000 0.444 299 P HA -0.056 nan 4.420 nan 0.000 0.222 299 P C 0.861 178.173 177.300 0.020 0.000 1.147 299 P CA 0.854 63.965 63.100 0.019 0.000 0.790 299 P CB 0.131 31.837 31.700 0.010 0.000 0.780 300 S N -1.899 113.833 115.700 0.053 0.000 2.522 300 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 300 S C 1.502 176.164 174.600 0.103 0.000 0.986 300 S CA 0.482 58.706 58.200 0.040 0.000 0.929 300 S CB -0.974 62.298 63.200 0.120 0.000 0.769 300 S HN 0.014 nan 8.310 nan 0.000 0.529 301 D N 2.762 123.250 120.400 0.146 0.000 2.303 301 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 301 D C 1.711 178.135 176.300 0.207 0.000 1.011 301 D CA 1.927 56.051 54.000 0.206 0.000 0.860 301 D CB -0.480 40.462 40.800 0.236 0.000 0.961 301 D HN 0.573 nan 8.370 nan 0.000 0.453 302 K N 0.290 120.760 120.400 0.116 0.000 2.103 302 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 302 K C 1.993 178.692 176.600 0.165 0.000 1.048 302 K CA 1.349 57.700 56.287 0.108 0.000 0.930 302 K CB -0.027 32.479 32.500 0.010 0.000 0.716 302 K HN -0.073 nan 8.250 nan 0.000 0.444 303 S N -0.642 115.104 115.700 0.077 0.000 2.561 303 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 303 S C 0.628 175.284 174.600 0.094 0.000 0.977 303 S CA 0.404 58.646 58.200 0.071 0.000 0.926 303 S CB -0.013 63.073 63.200 -0.189 0.000 0.769 303 S HN 0.392 nan 8.310 nan 0.000 0.533 304 Y N 0.375 120.746 120.300 0.117 0.000 2.500 304 Y HA 0.114 4.664 4.550 -0.000 0.000 0.246 304 Y C 1.728 177.563 175.900 -0.108 0.000 1.146 304 Y CA 0.014 58.102 58.100 -0.020 0.000 1.230 304 Y CB 0.830 39.274 38.460 -0.027 0.000 1.214 304 Y HN 0.307 nan 8.280 nan 0.000 0.526 305 T N -3.467 111.148 114.554 0.101 0.000 3.170 305 T HA 0.131 4.481 4.350 -0.000 0.000 0.288 305 T C -0.267 174.340 174.700 -0.156 0.000 0.992 305 T CA -0.371 61.724 62.100 -0.008 0.000 0.909 305 T CB -0.960 68.052 68.868 0.240 0.000 1.133 305 T HN 0.177 nan 8.240 nan 0.000 0.530 306 Y N 0.188 120.428 120.300 -0.101 0.000 2.301 306 Y HA 0.679 5.229 4.550 -0.000 0.000 0.325 306 Y C 0.673 176.470 175.900 -0.172 0.000 1.203 306 Y CA -0.950 57.116 58.100 -0.057 0.000 1.255 306 Y CB 0.605 39.088 38.460 0.038 0.000 1.232 306 Y HN 0.077 nan 8.280 nan 0.000 0.501 307 H N -0.584 118.625 119.070 0.231 0.000 2.874 307 H HA 0.157 4.713 4.556 -0.000 0.000 0.264 307 H C -0.033 175.258 175.328 -0.062 0.000 1.007 307 H CA -0.257 55.797 56.048 0.010 0.000 1.207 307 H CB 0.167 29.899 29.762 -0.051 0.000 1.487 307 H HN 0.566 nan 8.280 nan 0.000 0.505 308 N N 1.246 120.075 118.700 0.216 0.000 2.440 308 N HA 0.078 4.818 4.740 -0.000 0.000 0.265 308 N C 1.142 176.651 175.510 -0.002 0.000 1.239 308 N CA 1.331 54.331 53.050 -0.083 0.000 0.909 308 N CB 0.401 38.644 38.487 -0.407 0.000 1.066 308 N HN 0.677 nan 8.380 nan 0.000 0.474 309 G N 2.736 111.475 108.800 -0.101 0.000 2.175 309 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 309 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 309 G C 0.193 175.105 174.900 0.020 0.000 0.982 309 G CA -0.096 44.990 45.100 -0.023 0.000 0.641 309 G HN 0.497 nan 8.290 nan 0.000 0.527 310 M N 0.646 120.253 119.600 0.011 0.000 2.242 310 M HA 0.436 4.916 4.480 -0.000 0.000 0.344 310 M C 1.145 177.580 176.300 0.225 0.000 1.140 310 M CA -0.115 55.239 55.300 0.090 0.000 1.160 310 M CB 0.624 33.297 32.600 0.122 0.000 1.491 310 M HN 0.226 nan 8.290 nan 0.000 0.459 311 R N 0.401 121.046 120.500 0.242 0.000 2.543 311 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 311 R C -0.614 175.936 176.300 0.416 0.000 1.067 311 R CA -0.596 55.705 56.100 0.334 0.000 1.142 311 R CB 0.810 31.235 30.300 0.209 0.000 1.110 311 R HN 0.409 nan 8.270 nan 0.000 0.549 312 F N 0.211 120.341 119.950 0.301 0.000 2.418 312 F HA 0.168 4.695 4.527 -0.000 0.000 0.341 312 F C -0.136 175.788 175.800 0.208 0.000 1.120 312 F CA 0.720 58.742 58.000 0.037 0.000 1.232 312 F CB 1.116 40.083 39.000 -0.055 0.000 1.175 312 F HN 0.260 nan 8.300 nan 0.000 0.569 313 S N 1.804 117.254 115.700 -0.417 0.000 2.549 313 S HA 0.687 5.157 4.470 -0.000 0.000 0.280 313 S C -0.734 173.733 174.600 -0.221 0.000 1.109 313 S CA -0.708 57.417 58.200 -0.123 0.000 0.905 313 S CB 1.905 65.050 63.200 -0.092 0.000 1.081 313 S HN 0.780 nan 8.310 nan 0.000 0.477 314 T N -0.783 113.788 114.554 0.028 0.000 2.865 314 T HA 0.534 4.884 4.350 -0.000 0.000 0.294 314 T C 0.888 175.582 174.700 -0.010 0.000 1.119 314 T CA -0.945 61.153 62.100 -0.004 0.000 1.007 314 T CB 0.468 69.396 68.868 0.099 0.000 1.225 314 T HN 0.447 nan 8.240 nan 0.000 0.515 315 F N 0.960 120.970 119.950 0.100 0.000 2.202 315 F HA 0.005 4.532 4.527 -0.000 0.000 0.301 315 F C 1.395 177.233 175.800 0.063 0.000 1.082 315 F CA 1.405 59.450 58.000 0.076 0.000 1.313 315 F CB -0.869 38.175 39.000 0.075 0.000 1.024 315 F HN 0.589 nan 8.300 nan 0.000 0.495 316 D N -0.423 119.720 120.400 -0.428 0.000 2.342 316 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 316 D C -0.499 175.705 176.300 -0.160 0.000 1.101 316 D CA -0.201 53.686 54.000 -0.189 0.000 0.837 316 D CB -0.954 39.658 40.800 -0.314 0.000 0.938 316 D HN 0.569 nan 8.370 nan 0.000 0.508 317 N N 0.467 119.073 118.700 -0.155 0.000 2.976 317 N HA 0.003 4.743 4.740 -0.000 0.000 0.220 317 N C -1.801 173.605 175.510 -0.173 0.000 1.428 317 N CA -0.367 52.517 53.050 -0.277 0.000 0.748 317 N CB 0.723 38.840 38.487 -0.616 0.000 1.484 317 N HN -0.115 nan 8.380 nan 0.000 0.578 318 D N 1.443 121.778 120.400 -0.108 0.000 2.343 318 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 318 D C -0.422 175.841 176.300 -0.061 0.000 1.187 318 D CA 0.272 54.242 54.000 -0.050 0.000 0.875 318 D CB 0.739 41.525 40.800 -0.023 0.000 1.136 318 D HN 0.571 nan 8.370 nan 0.000 0.469 319 N N 2.140 120.827 118.700 -0.022 0.000 2.387 319 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 319 N C -1.105 174.425 175.510 0.034 0.000 1.369 319 N CA -0.540 52.508 53.050 -0.003 0.000 0.867 319 N CB 0.681 39.177 38.487 0.015 0.000 1.341 319 N HN 0.410 nan 8.380 nan 0.000 0.495 320 D N -1.161 119.263 120.400 0.041 0.000 2.506 320 D HA 0.198 4.838 4.640 -0.000 0.000 0.272 320 D C 0.204 176.540 176.300 0.061 0.000 1.214 320 D CA -0.547 53.490 54.000 0.062 0.000 1.067 320 D CB 0.527 41.381 40.800 0.090 0.000 1.117 320 D HN -0.168 nan 8.370 nan 0.000 0.578 321 N N -0.905 117.835 118.700 0.067 0.000 2.376 321 N HA 0.147 4.887 4.740 -0.000 0.000 0.249 321 N C -1.181 174.376 175.510 0.079 0.000 1.140 321 N CA -0.248 52.844 53.050 0.070 0.000 0.870 321 N CB -0.157 38.392 38.487 0.102 0.000 1.124 321 N HN 0.303 nan 8.380 nan 0.000 0.505 322 F N 2.260 122.144 119.950 -0.111 0.000 2.520 322 F HA 0.233 4.760 4.527 -0.000 0.000 0.322 322 F C 1.522 177.262 175.800 -0.100 0.000 1.103 322 F CA -1.495 56.414 58.000 -0.152 0.000 0.926 322 F CB 1.290 40.191 39.000 -0.164 0.000 1.154 322 F HN -0.032 nan 8.300 nan 0.000 0.453 323 E N 2.561 122.396 120.200 -0.609 0.000 2.204 323 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 323 E C 0.837 176.965 176.600 -0.788 0.000 0.990 323 E CA 0.940 56.996 56.400 -0.572 0.000 0.821 323 E CB -0.383 29.062 29.700 -0.426 0.000 0.750 323 E HN 0.663 nan 8.360 nan 0.000 0.477 324 G N 0.843 108.618 108.800 -1.710 0.000 2.606 324 G HA2 0.228 4.188 3.960 -0.000 0.000 0.262 324 G HA3 0.228 4.188 3.960 -0.000 0.000 0.262 324 G C -0.875 173.866 174.900 -0.266 0.000 1.394 324 G CA -0.676 43.851 45.100 -0.955 0.000 1.044 324 G HN 0.227 nan 8.290 nan 0.000 0.553 325 N N -1.069 117.687 118.700 0.092 0.000 2.626 325 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 325 N C 1.038 176.706 175.510 0.264 0.000 1.005 325 N CA -0.794 52.361 53.050 0.176 0.000 0.905 325 N CB 0.760 39.316 38.487 0.115 0.000 1.128 325 N HN 0.323 nan 8.380 nan 0.000 0.512 326 c N 2.165 120.928 118.600 0.272 0.000 2.413 326 c HA -0.179 4.391 4.570 -0.000 0.000 0.277 326 c C 2.815 176.985 174.090 0.134 0.000 1.228 326 c CA 1.331 57.738 56.329 0.130 0.000 1.731 326 c CB -1.278 41.265 42.510 0.055 0.000 2.042 326 c HN 0.910 nan 8.230 nan 0.000 0.468 327 A N 0.066 122.961 122.820 0.125 0.000 1.948 327 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 327 A C 2.109 179.811 177.584 0.196 0.000 1.177 327 A CA 2.296 54.409 52.037 0.126 0.000 0.636 327 A CB -0.718 18.317 19.000 0.058 0.000 0.815 327 A HN 0.774 nan 8.150 nan 0.000 0.449 328 E N -0.548 119.779 120.200 0.212 0.000 2.072 328 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 328 E C 2.215 178.917 176.600 0.169 0.000 0.982 328 E CA 1.089 57.619 56.400 0.217 0.000 0.803 328 E CB -0.161 29.658 29.700 0.200 0.000 0.755 328 E HN 0.787 nan 8.360 nan 0.000 0.453 329 Q N 0.224 120.134 119.800 0.183 0.000 2.020 329 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 329 Q C 1.456 177.574 176.000 0.196 0.000 0.982 329 Q CA 1.486 57.408 55.803 0.199 0.000 0.838 329 Q CB -0.062 28.833 28.738 0.262 0.000 0.899 329 Q HN 0.250 nan 8.270 nan 0.000 0.423 330 D N -0.481 120.033 120.400 0.190 0.000 2.349 330 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 330 D C 0.420 176.857 176.300 0.228 0.000 1.029 330 D CA 0.758 54.889 54.000 0.217 0.000 0.879 330 D CB 0.007 40.911 40.800 0.173 0.000 0.906 330 D HN 0.414 nan 8.370 nan 0.000 0.528 331 G N 0.976 109.892 108.800 0.193 0.000 2.350 331 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.298 331 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.298 331 G C 0.258 175.276 174.900 0.196 0.000 1.037 331 G CA 0.758 45.964 45.100 0.176 0.000 1.074 331 G HN 0.526 nan 8.290 nan 0.000 0.511 332 S N -1.650 114.174 115.700 0.206 0.000 2.752 332 S HA 0.893 5.363 4.470 -0.000 0.000 0.284 332 S C -0.110 174.496 174.600 0.009 0.000 1.189 332 S CA -0.107 58.192 58.200 0.165 0.000 0.835 332 S CB 1.737 64.956 63.200 0.031 0.000 1.192 332 S HN 1.776 nan 8.310 nan 0.000 0.506 333 G N -0.007 108.619 108.800 -0.289 0.000 2.478 333 G HA2 0.623 4.583 3.960 -0.000 0.000 0.317 333 G HA3 0.623 4.583 3.960 -0.000 0.000 0.317 333 G C -1.402 172.932 174.900 -0.944 0.000 1.259 333 G CA -0.647 43.760 45.100 -1.154 0.000 0.933 333 G HN 0.673 nan 8.290 nan 0.000 0.478 334 W N 2.595 122.876 121.300 -1.699 0.000 2.929 334 W HA 0.253 4.913 4.660 -0.000 0.000 0.363 334 W C -1.299 174.556 176.519 -1.106 0.000 1.168 334 W CA -1.159 55.438 57.345 -1.247 0.000 1.163 334 W CB 1.060 30.291 29.460 -0.380 0.000 1.455 334 W HN 0.455 nan 8.180 nan 0.000 0.568 335 W N 4.912 125.772 121.300 -0.735 0.000 1.664 335 W HA 0.190 4.850 4.660 -0.000 0.000 0.428 335 W C 0.112 176.683 176.519 0.087 0.000 0.726 335 W CA -0.225 56.929 57.345 -0.318 0.000 1.774 335 W CB -0.342 28.890 29.460 -0.380 0.000 1.801 335 W HN -0.122 nan 8.180 nan 0.000 0.243 336 M N 1.254 120.994 119.600 0.233 0.000 2.248 336 M HA -0.007 4.473 4.480 -0.000 0.000 0.337 336 M C 0.937 177.325 176.300 0.147 0.000 1.121 336 M CA 0.626 56.089 55.300 0.271 0.000 1.155 336 M CB 0.526 33.218 32.600 0.153 0.000 1.514 336 M HN 0.233 nan 8.290 nan 0.000 0.452 337 N N 1.451 120.187 118.700 0.062 0.000 2.085 337 N HA 0.212 4.952 4.740 -0.000 0.000 0.129 337 N C -0.222 175.261 175.510 -0.045 0.000 1.439 337 N CA -0.063 52.952 53.050 -0.059 0.000 1.090 337 N CB 0.516 38.861 38.487 -0.235 0.000 1.171 337 N HN 0.488 nan 8.380 nan 0.000 0.332 338 R N 0.454 120.897 120.500 -0.096 0.000 4.141 338 R HA 0.402 4.742 4.340 -0.000 0.000 0.281 338 R C -0.239 175.853 176.300 -0.347 0.000 1.608 338 R CA 0.139 56.074 56.100 -0.276 0.000 1.426 338 R CB -1.342 28.665 30.300 -0.490 0.000 1.432 338 R HN 0.590 nan 8.270 nan 0.000 0.708 339 c N -1.673 116.792 118.600 -0.225 0.000 3.929 339 c HA -0.222 4.348 4.570 -0.000 0.000 0.219 339 c C -0.183 173.936 174.090 0.048 0.000 1.628 339 c CA 0.829 57.054 56.329 -0.173 0.000 1.512 339 c CB -1.626 40.593 42.510 -0.484 0.000 3.223 339 c HN 0.932 nan 8.230 nan 0.000 0.851 340 H N -1.360 117.671 119.070 -0.066 0.000 2.917 340 H HA 0.701 5.257 4.556 -0.000 0.000 0.299 340 H C -0.326 175.146 175.328 0.241 0.000 1.418 340 H CA 0.161 56.317 56.048 0.179 0.000 1.138 340 H CB 0.884 30.876 29.762 0.384 0.000 1.830 340 H HN 1.235 nan 8.280 nan 0.000 0.514 341 A N 0.305 123.537 122.820 0.688 0.000 2.242 341 A HA 0.606 4.926 4.320 -0.000 0.000 0.205 341 A C 0.863 178.649 177.584 0.336 0.000 1.353 341 A CA 0.489 52.845 52.037 0.532 0.000 1.005 341 A CB 0.080 19.276 19.000 0.328 0.000 1.127 341 A HN 1.059 nan 8.150 nan 0.000 0.498 342 G N -0.883 108.212 108.800 0.492 0.000 2.590 342 G HA2 0.535 4.495 3.960 -0.000 0.000 0.310 342 G HA3 0.535 4.495 3.960 -0.000 0.000 0.310 342 G C -1.188 173.786 174.900 0.122 0.000 1.347 342 G CA -0.142 45.078 45.100 0.200 0.000 0.963 342 G HN 0.299 nan 8.290 nan 0.000 0.494 343 H N 3.940 122.816 119.070 -0.324 0.000 2.661 343 H HA 0.133 4.689 4.556 -0.000 0.000 0.243 343 H C 0.277 175.086 175.328 -0.866 0.000 1.410 343 H CA -0.427 54.957 56.048 -1.106 0.000 1.509 343 H CB 0.772 29.869 29.762 -1.109 0.000 1.761 343 H HN 0.372 nan 8.280 nan 0.000 0.576 344 L N 1.239 121.806 121.223 -1.092 0.000 2.552 344 L HA -0.003 4.337 4.340 -0.000 0.000 0.227 344 L C 0.803 177.290 176.870 -0.638 0.000 1.146 344 L CA 0.444 54.939 54.840 -0.575 0.000 0.858 344 L CB -0.138 41.826 42.059 -0.158 0.000 0.969 344 L HN 0.358 nan 8.230 nan 0.000 0.451 345 N N 0.455 118.608 118.700 -0.912 0.000 2.279 345 N HA 0.129 4.869 4.740 -0.000 0.000 0.226 345 N C 0.618 175.746 175.510 -0.636 0.000 1.126 345 N CA 0.083 52.758 53.050 -0.626 0.000 0.846 345 N CB 0.719 39.108 38.487 -0.163 0.000 1.050 345 N HN 0.154 nan 8.380 nan 0.000 0.502 346 G N 0.667 108.982 108.800 -0.808 0.000 2.528 346 G HA2 0.391 4.351 3.960 -0.000 0.000 0.289 346 G HA3 0.391 4.351 3.960 -0.000 0.000 0.289 346 G C -2.613 172.161 174.900 -0.210 0.000 1.192 346 G CA -1.148 43.692 45.100 -0.435 0.000 0.921 346 G HN -0.072 nan 8.290 nan 0.000 0.512 347 P HA -0.056 nan 4.420 nan 0.000 0.263 347 P C -0.940 176.141 177.300 -0.364 0.000 1.175 347 P CA 0.445 63.387 63.100 -0.263 0.000 0.761 347 P CB 0.189 31.645 31.700 -0.407 0.000 0.794 348 Y N 3.782 123.859 120.300 -0.372 0.000 2.365 348 Y HA 0.287 4.837 4.550 -0.000 0.000 0.340 348 Y C -0.560 175.142 175.900 -0.330 0.000 1.016 348 Y CA 0.106 58.070 58.100 -0.227 0.000 1.196 348 Y CB 0.228 38.638 38.460 -0.084 0.000 1.167 348 Y HN 0.326 nan 8.280 nan 0.000 0.509 349 Y N 7.433 127.570 120.300 -0.272 0.000 2.345 349 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 349 Y C 0.178 175.865 175.900 -0.355 0.000 0.959 349 Y CA -1.171 56.782 58.100 -0.244 0.000 1.204 349 Y CB 0.923 39.161 38.460 -0.371 0.000 1.135 349 Y HN 0.566 nan 8.280 nan 0.000 0.477 350 I N 2.803 123.320 120.570 -0.089 0.000 2.618 350 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 350 I C 0.987 176.499 176.117 -1.007 0.000 1.146 350 I CA 1.339 62.354 61.300 -0.474 0.000 1.425 350 I CB 0.289 38.260 38.000 -0.048 0.000 1.383 350 I HN 0.894 nan 8.210 nan 0.000 0.562 351 G N 3.649 111.059 108.800 -2.316 0.000 2.232 351 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 351 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 351 G C 1.106 175.069 174.900 -1.562 0.000 0.996 351 G CA 0.311 44.504 45.100 -1.510 0.000 0.626 351 G HN 1.986 nan 8.290 nan 0.000 0.509 352 G N -1.162 106.651 108.800 -1.645 0.000 3.909 352 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 352 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 352 G C 0.800 175.381 174.900 -0.531 0.000 1.404 352 G CA 0.820 45.297 45.100 -1.039 0.000 0.905 352 G HN 1.697 nan 8.290 nan 0.000 0.589 353 V N 3.079 122.812 119.914 -0.302 0.000 2.493 353 V HA 0.507 4.627 4.120 -0.000 0.000 0.292 353 V C 0.255 176.340 176.094 -0.014 0.000 1.016 353 V CA 0.985 63.276 62.300 -0.015 0.000 1.097 353 V CB -0.441 31.396 31.823 0.024 0.000 0.947 353 V HN 1.024 nan 8.190 nan 0.000 0.479 354 Y N 2.707 122.884 120.300 -0.205 0.000 2.644 354 Y HA 0.842 5.392 4.550 -0.000 0.000 0.338 354 Y C -0.430 175.335 175.900 -0.224 0.000 1.119 354 Y CA -1.483 56.414 58.100 -0.338 0.000 1.060 354 Y CB 1.748 39.648 38.460 -0.933 0.000 1.294 354 Y HN 0.422 nan 8.280 nan 0.000 0.472 355 S N 0.668 116.151 115.700 -0.362 0.000 2.599 355 S HA 0.595 5.065 4.470 -0.000 0.000 0.287 355 S C -1.010 173.383 174.600 -0.345 0.000 1.105 355 S CA -1.099 56.772 58.200 -0.548 0.000 0.899 355 S CB 1.014 63.977 63.200 -0.394 0.000 1.100 355 S HN 0.821 nan 8.310 nan 0.000 0.482 356 R N 1.997 122.200 120.500 -0.494 0.000 2.705 356 R HA 0.037 4.377 4.340 -0.000 0.000 0.264 356 R C -0.053 176.210 176.300 -0.062 0.000 0.988 356 R CA 0.119 56.128 56.100 -0.151 0.000 1.103 356 R CB 0.016 30.164 30.300 -0.253 0.000 0.950 356 R HN 0.599 nan 8.270 nan 0.000 0.427 357 D N 0.481 120.894 120.400 0.022 0.000 2.264 357 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 357 D C 0.436 176.716 176.300 -0.033 0.000 1.070 357 D CA -0.194 53.821 54.000 0.024 0.000 0.912 357 D CB 1.433 42.279 40.800 0.076 0.000 1.193 357 D HN 0.414 nan 8.370 nan 0.000 0.427 358 T N 1.482 116.019 114.554 -0.029 0.000 2.962 358 T HA 0.049 4.399 4.350 -0.000 0.000 0.270 358 T C 1.180 175.855 174.700 -0.042 0.000 1.088 358 T CA 0.540 62.614 62.100 -0.044 0.000 1.127 358 T CB -0.304 68.544 68.868 -0.033 0.000 0.883 358 T HN 0.551 nan 8.240 nan 0.000 0.493 359 G N 0.600 109.382 108.800 -0.030 0.000 2.771 359 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 359 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 359 G C 1.178 176.044 174.900 -0.056 0.000 1.233 359 G CA 0.326 45.409 45.100 -0.029 0.000 0.858 359 G HN 0.229 nan 8.290 nan 0.000 0.591 360 T N -0.593 113.937 114.554 -0.040 0.000 2.812 360 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 360 T C 1.294 175.946 174.700 -0.080 0.000 1.042 360 T CA 1.358 63.430 62.100 -0.046 0.000 1.140 360 T CB -0.290 68.572 68.868 -0.010 0.000 0.870 360 T HN 0.360 nan 8.240 nan 0.000 0.445 361 N N 1.807 120.483 118.700 -0.041 0.000 3.271 361 N HA 0.358 5.098 4.740 -0.000 0.000 0.303 361 N C -1.528 173.924 175.510 -0.098 0.000 1.415 361 N CA -0.119 52.927 53.050 -0.006 0.000 1.159 361 N CB 0.847 39.424 38.487 0.150 0.000 1.432 361 N HN 0.107 nan 8.380 nan 0.000 0.521 362 S N 0.743 116.217 115.700 -0.377 0.000 2.498 362 S HA 0.545 5.015 4.470 -0.000 0.000 0.317 362 S C -0.845 173.462 174.600 -0.489 0.000 1.090 362 S CA -0.523 57.530 58.200 -0.245 0.000 1.089 362 S CB 0.852 63.998 63.200 -0.091 0.000 0.997 362 S HN 0.276 nan 8.310 nan 0.000 0.470 363 Y N 0.455 120.828 120.300 0.122 0.000 3.048 363 Y HA 0.363 4.913 4.550 -0.000 0.000 0.305 363 Y C -0.029 175.968 175.900 0.161 0.000 1.538 363 Y CA -1.318 56.843 58.100 0.101 0.000 1.082 363 Y CB 0.355 38.773 38.460 -0.070 0.000 1.388 363 Y HN 0.526 nan 8.280 nan 0.000 0.557 364 D N 0.460 120.935 120.400 0.125 0.000 2.359 364 D HA 0.033 4.673 4.640 -0.000 0.000 0.250 364 D C -0.418 175.996 176.300 0.189 0.000 1.264 364 D CA -0.196 53.795 54.000 -0.014 0.000 0.911 364 D CB -0.288 40.155 40.800 -0.595 0.000 1.056 364 D HN 0.839 nan 8.370 nan 0.000 0.499 365 N N 1.163 120.095 118.700 0.387 0.000 2.187 365 N HA 0.140 4.880 4.740 -0.000 0.000 0.212 365 N C 0.908 176.632 175.510 0.358 0.000 1.152 365 N CA -0.872 52.390 53.050 0.353 0.000 0.872 365 N CB 0.660 39.346 38.487 0.332 0.000 1.025 365 N HN 0.309 nan 8.380 nan 0.000 0.514 366 G N 0.929 109.894 108.800 0.276 0.000 2.570 366 G HA2 0.310 4.270 3.960 -0.000 0.000 0.276 366 G HA3 0.310 4.270 3.960 -0.000 0.000 0.276 366 G C -0.126 174.822 174.900 0.080 0.000 1.346 366 G CA -0.734 44.396 45.100 0.049 0.000 1.034 366 G HN 0.240 nan 8.290 nan 0.000 0.512 367 I N 1.262 121.808 120.570 -0.042 0.000 2.260 367 I HA 0.223 4.393 4.170 -0.000 0.000 0.297 367 I C 0.271 176.422 176.117 0.057 0.000 1.143 367 I CA 0.180 61.425 61.300 -0.093 0.000 1.271 367 I CB -0.388 37.520 38.000 -0.154 0.000 1.461 367 I HN 0.312 nan 8.210 nan 0.000 0.530 368 I N 2.808 123.454 120.570 0.128 0.000 2.797 368 I HA 0.593 4.763 4.170 -0.000 0.000 0.307 368 I C -1.227 175.101 176.117 0.352 0.000 1.033 368 I CA -0.601 60.850 61.300 0.251 0.000 1.071 368 I CB 2.799 40.952 38.000 0.254 0.000 1.255 368 I HN 0.578 nan 8.210 nan 0.000 0.445 369 W N 5.246 126.612 121.300 0.109 0.000 2.409 369 W HA 0.440 5.099 4.660 -0.000 0.000 0.285 369 W C 0.322 176.846 176.519 0.008 0.000 1.030 369 W CA -0.371 57.012 57.345 0.063 0.000 1.330 369 W CB 2.056 31.547 29.460 0.053 0.000 1.236 369 W HN 0.946 nan 8.180 nan 0.000 0.341 370 A N 1.822 124.490 122.820 -0.253 0.000 2.009 370 A HA -0.307 4.013 4.320 -0.000 0.000 0.222 370 A C 1.879 178.895 177.584 -0.947 0.000 1.175 370 A CA 2.883 54.533 52.037 -0.645 0.000 0.651 370 A CB -0.765 17.614 19.000 -1.034 0.000 0.815 370 A HN 0.586 nan 8.150 nan 0.000 0.459 371 T N -6.838 107.319 114.554 -0.661 0.000 3.194 371 T HA 0.037 4.387 4.350 -0.000 0.000 0.251 371 T C 0.939 175.712 174.700 0.121 0.000 1.132 371 T CA 0.959 62.880 62.100 -0.299 0.000 1.028 371 T CB -0.178 68.603 68.868 -0.145 0.000 0.976 371 T HN 0.638 nan 8.240 nan 0.000 0.535 372 W N 1.058 122.332 121.300 -0.042 0.000 3.336 372 W HA 0.463 5.123 4.660 -0.000 0.000 0.221 372 W C -0.161 176.367 176.519 0.014 0.000 1.086 372 W CA -0.383 56.999 57.345 0.062 0.000 1.457 372 W CB 1.057 30.635 29.460 0.197 0.000 0.756 372 W HN -0.129 nan 8.180 nan 0.000 0.783 373 R N 1.416 121.976 120.500 0.100 0.000 2.707 373 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 373 R C -0.792 175.538 176.300 0.050 0.000 1.011 373 R CA -0.486 55.589 56.100 -0.042 0.000 0.893 373 R CB 0.946 31.280 30.300 0.056 0.000 1.233 373 R HN 0.049 nan 8.270 nan 0.000 0.464 374 D N 0.700 121.136 120.400 0.061 0.000 2.354 374 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 374 D C 0.860 177.241 176.300 0.135 0.000 1.138 374 D CA -0.508 53.551 54.000 0.098 0.000 0.958 374 D CB 1.239 42.120 40.800 0.136 0.000 1.144 374 D HN 0.584 nan 8.370 nan 0.000 0.458 375 R N 0.369 120.901 120.500 0.054 0.000 2.294 375 R HA -0.179 4.161 4.340 -0.000 0.000 0.250 375 R C 0.344 176.419 176.300 -0.374 0.000 1.181 375 R CA 1.147 57.145 56.100 -0.169 0.000 1.016 375 R CB -0.308 29.704 30.300 -0.480 0.000 0.869 375 R HN 0.556 nan 8.270 nan 0.000 0.476 376 W N -0.007 121.314 121.300 0.035 0.000 3.015 376 W HA 0.238 4.898 4.660 -0.000 0.000 0.429 376 W C -0.810 175.699 176.519 -0.016 0.000 0.976 376 W CA -0.918 56.240 57.345 -0.313 0.000 2.086 376 W CB -0.087 29.106 29.460 -0.446 0.000 1.125 376 W HN 0.006 nan 8.180 nan 0.000 0.721 377 Y N 0.669 121.139 120.300 0.283 0.000 2.332 377 Y HA 0.393 4.943 4.550 -0.000 0.000 0.326 377 Y C -0.334 175.763 175.900 0.328 0.000 0.978 377 Y CA -0.509 57.759 58.100 0.280 0.000 1.205 377 Y CB 1.276 39.830 38.460 0.155 0.000 1.131 377 Y HN -0.297 nan 8.280 nan 0.000 0.462 378 S N 7.345 122.988 115.700 -0.095 0.000 2.457 378 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 378 S C -0.179 174.402 174.600 -0.031 0.000 1.163 378 S CA -0.904 57.268 58.200 -0.046 0.000 1.078 378 S CB 0.074 63.207 63.200 -0.113 0.000 0.987 378 S HN 0.649 nan 8.310 nan 0.000 0.482 379 M N 4.155 123.797 119.600 0.070 0.000 2.246 379 M HA 0.051 4.531 4.480 -0.000 0.000 0.327 379 M C 1.410 177.616 176.300 -0.156 0.000 1.090 379 M CA 0.622 55.961 55.300 0.065 0.000 1.087 379 M CB -0.243 32.387 32.600 0.050 0.000 1.587 379 M HN 0.749 nan 8.290 nan 0.000 0.444 380 K N 1.531 121.645 120.400 -0.477 0.000 2.166 380 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 380 K C -0.011 176.359 176.600 -0.384 0.000 1.052 380 K CA 1.040 56.720 56.287 -1.012 0.000 0.969 380 K CB 0.592 32.084 32.500 -1.679 0.000 0.761 380 K HN 0.552 nan 8.250 nan 0.000 0.459 381 K N 0.002 120.251 120.400 -0.252 0.000 2.435 381 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 381 K C -1.302 175.208 176.600 -0.150 0.000 0.954 381 K CA -0.758 55.439 56.287 -0.150 0.000 0.820 381 K CB 2.420 34.822 32.500 -0.163 0.000 1.292 381 K HN -0.163 nan 8.250 nan 0.000 0.436 382 T N 0.224 114.684 114.554 -0.155 0.000 2.889 382 T HA 0.493 4.843 4.350 -0.000 0.000 0.315 382 T C -1.596 172.981 174.700 -0.204 0.000 1.291 382 T CA -0.653 61.333 62.100 -0.191 0.000 1.028 382 T CB 1.989 70.750 68.868 -0.179 0.000 1.235 382 T HN 0.670 nan 8.240 nan 0.000 0.491 383 T N 1.896 116.316 114.554 -0.223 0.000 3.435 383 T HA 0.567 4.917 4.350 -0.000 0.000 0.344 383 T C -1.771 172.805 174.700 -0.207 0.000 1.211 383 T CA -0.626 61.344 62.100 -0.217 0.000 1.104 383 T CB 0.704 69.439 68.868 -0.221 0.000 1.196 383 T HN 0.509 nan 8.240 nan 0.000 0.471 384 M N 5.377 124.889 119.600 -0.147 0.000 2.125 384 M HA 0.528 5.008 4.480 -0.000 0.000 0.321 384 M C -0.451 175.793 176.300 -0.095 0.000 0.983 384 M CA -0.729 54.501 55.300 -0.118 0.000 0.934 384 M CB 1.886 34.483 32.600 -0.004 0.000 1.542 384 M HN 0.662 nan 8.290 nan 0.000 0.424 385 K N 4.264 124.602 120.400 -0.103 0.000 2.477 385 K HA 0.869 5.189 4.320 -0.000 0.000 0.255 385 K C -1.336 175.396 176.600 0.219 0.000 0.952 385 K CA -0.903 55.413 56.287 0.048 0.000 0.826 385 K CB 2.501 35.008 32.500 0.012 0.000 1.331 385 K HN 0.802 nan 8.250 nan 0.000 0.437 386 I N -0.918 119.862 120.570 0.349 0.000 2.846 386 I HA 0.734 4.904 4.170 -0.000 0.000 0.307 386 I C -0.922 175.458 176.117 0.439 0.000 1.053 386 I CA -1.344 60.202 61.300 0.409 0.000 1.050 386 I CB 1.991 40.143 38.000 0.254 0.000 1.239 386 I HN 0.815 nan 8.210 nan 0.000 0.439 387 I N 2.841 123.599 120.570 0.314 0.000 2.787 387 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 387 I C -2.767 173.349 176.117 -0.000 0.000 1.365 387 I CA -2.028 59.261 61.300 -0.020 0.000 1.029 387 I CB 3.212 40.726 38.000 -0.810 0.000 1.313 387 I HN 0.410 nan 8.210 nan 0.000 0.431 388 P HA -0.023 nan 4.420 nan 0.000 0.262 388 P C 0.246 177.477 177.300 -0.115 0.000 1.182 388 P CA 0.178 63.042 63.100 -0.393 0.000 0.761 388 P CB 0.200 31.675 31.700 -0.374 0.000 0.795 389 F N 5.126 124.944 119.950 -0.219 0.000 2.120 389 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 389 F C 1.845 177.573 175.800 -0.120 0.000 1.095 389 F CA 1.758 59.687 58.000 -0.119 0.000 1.249 389 F CB -1.073 37.891 39.000 -0.059 0.000 0.995 389 F HN 0.420 nan 8.300 nan 0.000 0.480 390 N N -0.126 118.491 118.700 -0.139 0.000 2.503 390 N HA -0.214 4.526 4.740 -0.000 0.000 0.189 390 N C 1.580 176.967 175.510 -0.205 0.000 1.048 390 N CA 0.591 53.503 53.050 -0.230 0.000 0.905 390 N CB -0.473 37.917 38.487 -0.162 0.000 0.951 390 N HN 0.275 nan 8.380 nan 0.000 0.446 391 R N 0.556 120.952 120.500 -0.174 0.000 2.236 391 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 391 R C 1.822 178.028 176.300 -0.157 0.000 1.036 391 R CA 0.171 56.164 56.100 -0.179 0.000 1.001 391 R CB -0.078 30.075 30.300 -0.244 0.000 0.896 391 R HN 0.410 nan 8.270 nan 0.000 0.464 392 L N 0.193 121.338 121.223 -0.131 0.000 2.558 392 L HA 0.067 4.407 4.340 -0.000 0.000 0.225 392 L C 0.162 176.958 176.870 -0.124 0.000 1.128 392 L CA 0.047 54.842 54.840 -0.075 0.000 0.868 392 L CB -0.103 41.999 42.059 0.071 0.000 1.006 392 L HN 0.031 nan 8.230 nan 0.000 0.454 393 S N 0.000 115.585 115.700 -0.191 0.000 2.498 393 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 393 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 393 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517