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 2e2l_1_F DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 13 G C 0.000 174.903 174.900 0.006 0.000 0.946 13 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 14 F N -1.256 118.521 119.950 -0.288 0.000 2.643 14 F HA 0.879 5.403 4.527 -0.004 0.000 0.314 14 F C -1.469 174.177 175.800 -0.256 0.000 1.096 14 F CA -1.492 56.378 58.000 -0.218 0.000 0.953 14 F CB 1.801 40.696 39.000 -0.176 0.000 1.345 14 F HN 0.554 nan 8.300 nan 0.000 0.468 15 L N 2.910 124.097 121.223 -0.060 0.000 2.282 15 L HA 0.758 5.095 4.340 -0.004 0.000 0.288 15 L C -1.137 175.704 176.870 -0.048 0.000 1.033 15 L CA -0.701 54.042 54.840 -0.162 0.000 0.807 15 L CB 1.365 43.384 42.059 -0.068 0.000 1.209 15 L HN 0.747 nan 8.230 nan 0.000 0.423 16 V N 5.099 124.889 119.914 -0.205 0.000 2.769 16 V HA 0.945 5.062 4.120 -0.004 0.000 0.312 16 V C -0.524 175.461 176.094 -0.183 0.000 1.058 16 V CA -0.074 62.164 62.300 -0.103 0.000 0.952 16 V CB 1.811 33.556 31.823 -0.130 0.000 1.019 16 V HN 1.025 nan 8.190 nan 0.000 0.445 17 A N 4.764 127.485 122.820 -0.166 0.000 2.381 17 A HA 0.936 5.253 4.320 -0.004 0.000 0.299 17 A C -0.565 176.897 177.584 -0.204 0.000 1.049 17 A CA -0.085 51.816 52.037 -0.227 0.000 0.715 17 A CB 1.564 20.404 19.000 -0.267 0.000 1.222 17 A HN 1.725 nan 8.150 nan 0.000 0.428 18 A N 2.358 125.073 122.820 -0.175 0.000 2.318 18 A HA 0.740 5.058 4.320 -0.004 0.000 0.317 18 A C -0.910 176.588 177.584 -0.143 0.000 1.159 18 A CA -0.354 51.584 52.037 -0.165 0.000 0.799 18 A CB 0.320 19.271 19.000 -0.082 0.000 1.194 18 A HN 0.689 nan 8.150 nan 0.000 0.479 19 I N 1.636 122.070 120.570 -0.226 0.000 2.312 19 I HA 0.196 4.364 4.170 -0.004 0.000 0.290 19 I C 0.542 176.651 176.117 -0.012 0.000 1.008 19 I CA 0.275 61.497 61.300 -0.130 0.000 1.226 19 I CB 1.677 39.508 38.000 -0.281 0.000 1.371 19 I HN 0.677 nan 8.210 nan 0.000 0.468 20 Q N 5.595 125.416 119.800 0.035 0.000 3.004 20 Q HA 0.139 4.477 4.340 -0.004 0.000 0.256 20 Q C -0.478 175.493 176.000 -0.048 0.000 1.387 20 Q CA -0.252 55.565 55.803 0.022 0.000 0.962 20 Q CB -0.124 28.632 28.738 0.031 0.000 1.676 20 Q HN 0.498 nan 8.270 nan 0.000 0.568 21 F N 3.708 123.558 119.950 -0.167 0.000 2.518 21 F HA 0.145 4.669 4.527 -0.004 0.000 0.359 21 F C -1.995 173.586 175.800 -0.366 0.000 1.118 21 F CA -2.189 55.624 58.000 -0.312 0.000 1.287 21 F CB 0.785 39.773 39.000 -0.020 0.000 1.132 21 F HN 0.241 nan 8.300 nan 0.000 0.587 22 P HA 0.140 nan 4.420 nan 0.000 0.284 22 P C -0.731 176.152 177.300 -0.694 0.000 1.432 22 P CA -0.156 62.467 63.100 -0.795 0.000 0.929 22 P CB 1.361 32.634 31.700 -0.712 0.000 1.158 23 V N 7.142 126.934 119.914 -0.203 0.000 2.614 23 V HA 0.261 4.378 4.120 -0.004 0.000 0.291 23 V C -1.802 174.176 176.094 -0.192 0.000 1.049 23 V CA -1.747 60.559 62.300 0.011 0.000 1.038 23 V CB 0.873 32.789 31.823 0.155 0.000 0.980 23 V HN 0.470 nan 8.190 nan 0.000 0.481 24 P HA 0.373 nan 4.420 nan 0.000 0.317 24 P C -0.373 176.875 177.300 -0.087 0.000 1.307 24 P CA -0.699 62.356 63.100 -0.075 0.000 0.749 24 P CB 0.639 32.418 31.700 0.131 0.000 1.377 25 I N -0.097 120.462 120.570 -0.018 0.000 2.533 25 I HA 0.061 4.228 4.170 -0.004 0.000 0.284 25 I C -0.230 175.916 176.117 0.049 0.000 1.109 25 I CA -0.063 61.237 61.300 0.000 0.000 1.412 25 I CB 0.337 38.354 38.000 0.027 0.000 1.396 25 I HN -0.099 nan 8.210 nan 0.000 0.543 26 V N 7.593 127.559 119.914 0.086 0.000 2.370 26 V HA 0.240 4.357 4.120 -0.004 0.000 0.283 26 V C 0.546 176.799 176.094 0.266 0.000 1.023 26 V CA -0.491 61.887 62.300 0.129 0.000 0.857 26 V CB 1.203 33.103 31.823 0.128 0.000 0.985 26 V HN 0.710 nan 8.190 nan 0.000 0.443 27 N N 2.071 120.888 118.700 0.196 0.000 2.273 27 N HA 0.115 4.852 4.740 -0.004 0.000 0.192 27 N C 0.505 176.206 175.510 0.317 0.000 1.132 27 N CA 0.482 53.696 53.050 0.273 0.000 0.887 27 N CB 1.172 39.735 38.487 0.127 0.000 1.048 27 N HN 0.775 nan 8.380 nan 0.000 0.490 28 S N -1.086 114.655 115.700 0.068 0.000 2.752 28 S HA 0.434 4.901 4.470 -0.004 0.000 0.284 28 S C 0.517 174.948 174.600 -0.281 0.000 1.189 28 S CA -0.630 57.552 58.200 -0.030 0.000 0.835 28 S CB 2.500 65.717 63.200 0.028 0.000 1.192 28 S HN -0.121 nan 8.310 nan 0.000 0.506 29 R N 1.218 121.611 120.500 -0.177 0.000 2.148 29 R HA 0.126 4.463 4.340 -0.004 0.000 0.227 29 R C 2.011 178.248 176.300 -0.105 0.000 1.103 29 R CA 1.962 57.959 56.100 -0.170 0.000 0.983 29 R CB -0.641 29.611 30.300 -0.080 0.000 0.874 29 R HN 0.726 nan 8.270 nan 0.000 0.451 30 K N 0.083 120.447 120.400 -0.060 0.000 2.097 30 K HA -0.152 4.166 4.320 -0.004 0.000 0.206 30 K C 0.853 177.456 176.600 0.005 0.000 1.049 30 K CA 1.890 58.166 56.287 -0.018 0.000 0.933 30 K CB -0.090 32.405 32.500 -0.008 0.000 0.717 30 K HN 0.218 nan 8.250 nan 0.000 0.442 31 D N 0.837 121.222 120.400 -0.025 0.000 2.144 31 D HA -0.140 4.498 4.640 -0.004 0.000 0.200 31 D C 2.017 178.347 176.300 0.051 0.000 0.978 31 D CA 1.094 55.104 54.000 0.016 0.000 0.833 31 D CB -0.166 40.626 40.800 -0.013 0.000 0.961 31 D HN 0.313 nan 8.370 nan 0.000 0.470 32 I N 1.468 122.005 120.570 -0.056 0.000 2.179 32 I HA -0.242 3.925 4.170 -0.004 0.000 0.242 32 I C 1.965 178.077 176.117 -0.009 0.000 1.088 32 I CA 1.080 62.348 61.300 -0.052 0.000 1.357 32 I CB -0.191 37.720 38.000 -0.149 0.000 1.051 32 I HN -0.150 nan 8.210 nan 0.000 0.409 33 D N -0.211 120.181 120.400 -0.014 0.000 2.123 33 D HA -0.242 4.396 4.640 -0.004 0.000 0.196 33 D C 2.034 178.361 176.300 0.045 0.000 0.992 33 D CA 1.338 55.332 54.000 -0.011 0.000 0.833 33 D CB -0.533 40.261 40.800 -0.010 0.000 0.954 33 D HN 0.456 nan 8.370 nan 0.000 0.455 34 H N 1.143 120.221 119.070 0.014 0.000 2.352 34 H HA -0.092 4.462 4.556 -0.004 0.000 0.299 34 H C 1.467 176.864 175.328 0.114 0.000 1.097 34 H CA 1.285 57.369 56.048 0.061 0.000 1.311 34 H CB 0.301 30.103 29.762 0.066 0.000 1.377 34 H HN 0.025 nan 8.280 nan 0.000 0.504 35 N N 0.736 119.534 118.700 0.163 0.000 2.166 35 N HA -0.104 4.633 4.740 -0.004 0.000 0.186 35 N C 2.284 177.841 175.510 0.078 0.000 1.019 35 N CA 1.008 54.166 53.050 0.180 0.000 0.856 35 N CB -0.313 38.296 38.487 0.203 0.000 0.993 35 N HN 0.446 nan 8.380 nan 0.000 0.426 36 I N 1.267 121.849 120.570 0.020 0.000 2.202 36 I HA -0.180 3.987 4.170 -0.004 0.000 0.242 36 I C 1.966 178.082 176.117 -0.001 0.000 1.091 36 I CA 1.047 62.334 61.300 -0.021 0.000 1.368 36 I CB -0.086 37.784 38.000 -0.218 0.000 1.058 36 I HN -0.006 nan 8.210 nan 0.000 0.410 37 E N 0.090 120.272 120.200 -0.030 0.000 2.204 37 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 37 E C 2.261 178.875 176.600 0.024 0.000 0.989 37 E CA 1.005 57.398 56.400 -0.012 0.000 0.824 37 E CB -0.307 29.373 29.700 -0.033 0.000 0.756 37 E HN 0.317 nan 8.360 nan 0.000 0.477 38 S N 0.422 116.132 115.700 0.016 0.000 2.368 38 S HA -0.063 4.404 4.470 -0.004 0.000 0.224 38 S C 2.053 176.839 174.600 0.310 0.000 1.029 38 S CA 0.576 58.891 58.200 0.192 0.000 0.988 38 S CB -0.100 63.286 63.200 0.311 0.000 0.838 38 S HN 0.155 nan 8.310 nan 0.000 0.462 39 I N 1.009 121.615 120.570 0.060 0.000 2.315 39 I HA -0.139 4.028 4.170 -0.004 0.000 0.248 39 I C 2.082 178.119 176.117 -0.133 0.000 1.117 39 I CA 1.040 62.121 61.300 -0.365 0.000 1.404 39 I CB -0.269 37.229 38.000 -0.837 0.000 1.071 39 I HN 0.329 nan 8.210 nan 0.000 0.419 40 I N 0.187 120.788 120.570 0.051 0.000 2.202 40 I HA -0.273 3.895 4.170 -0.004 0.000 0.242 40 I C 2.711 178.961 176.117 0.222 0.000 1.091 40 I CA 1.329 62.706 61.300 0.127 0.000 1.368 40 I CB -0.378 37.712 38.000 0.149 0.000 1.058 40 I HN 0.121 nan 8.210 nan 0.000 0.410 41 R N 0.079 120.720 120.500 0.236 0.000 2.096 41 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 41 R C 2.271 178.735 176.300 0.273 0.000 1.127 41 R CA 1.924 58.176 56.100 0.254 0.000 0.968 41 R CB -0.613 29.785 30.300 0.164 0.000 0.861 41 R HN 0.384 nan 8.270 nan 0.000 0.440 42 T N 1.803 116.567 114.554 0.350 0.000 2.821 42 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 42 T C 1.827 176.777 174.700 0.416 0.000 1.046 42 T CA 0.847 63.222 62.100 0.460 0.000 1.139 42 T CB -0.118 69.248 68.868 0.830 0.000 0.871 42 T HN 0.175 nan 8.240 nan 0.000 0.454 43 L N 0.349 121.806 121.223 0.390 0.000 2.017 43 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 43 L C 2.701 179.630 176.870 0.098 0.000 1.073 43 L CA 1.624 56.615 54.840 0.252 0.000 0.745 43 L CB -0.316 41.840 42.059 0.161 0.000 0.894 43 L HN 0.308 nan 8.230 nan 0.000 0.432 44 H N -0.485 118.697 119.070 0.186 0.000 2.353 44 H HA -0.056 4.498 4.556 -0.004 0.000 0.300 44 H C 2.182 177.578 175.328 0.114 0.000 1.090 44 H CA 1.366 57.491 56.048 0.129 0.000 1.327 44 H CB -0.236 29.585 29.762 0.097 0.000 1.383 44 H HN 0.541 nan 8.280 nan 0.000 0.508 45 A N 0.483 123.445 122.820 0.237 0.000 1.968 45 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 45 A C 2.552 180.227 177.584 0.151 0.000 1.169 45 A CA 1.707 53.837 52.037 0.156 0.000 0.638 45 A CB -0.643 18.429 19.000 0.119 0.000 0.812 45 A HN 0.357 nan 8.150 nan 0.000 0.446 46 T N -0.255 114.417 114.554 0.196 0.000 2.821 46 T HA -0.099 4.249 4.350 -0.004 0.000 0.267 46 T C 2.022 176.869 174.700 0.245 0.000 1.046 46 T CA 1.724 63.969 62.100 0.241 0.000 1.139 46 T CB -0.109 68.876 68.868 0.195 0.000 0.871 46 T HN 0.479 nan 8.240 nan 0.000 0.454 47 K N 1.937 122.444 120.400 0.178 0.000 2.103 47 K HA 0.193 4.511 4.320 -0.004 0.000 0.204 47 K C 2.235 178.913 176.600 0.130 0.000 1.052 47 K CA 1.251 57.631 56.287 0.155 0.000 0.945 47 K CB -0.730 31.850 32.500 0.133 0.000 0.722 47 K HN 0.230 nan 8.250 nan 0.000 0.443 48 A N -0.059 122.829 122.820 0.113 0.000 1.898 48 A HA 0.007 4.325 4.320 -0.004 0.000 0.216 48 A C 2.392 179.981 177.584 0.009 0.000 1.181 48 A CA 1.800 53.875 52.037 0.064 0.000 0.620 48 A CB -1.221 17.815 19.000 0.060 0.000 0.819 48 A HN 0.464 nan 8.150 nan 0.000 0.442 49 G N -1.979 106.809 108.800 -0.021 0.000 2.403 49 G HA2 0.061 4.019 3.960 -0.004 0.000 0.216 49 G HA3 0.061 4.019 3.960 -0.004 0.000 0.216 49 G C 0.321 175.004 174.900 -0.362 0.000 1.154 49 G CA 0.545 45.518 45.100 -0.211 0.000 0.784 49 G HN 0.480 nan 8.290 nan 0.000 0.538 50 Y N 1.097 121.417 120.300 0.034 0.000 2.842 50 Y HA 0.324 4.872 4.550 -0.004 0.000 0.334 50 Y C -1.478 174.442 175.900 0.033 0.000 1.019 50 Y CA -2.506 55.610 58.100 0.028 0.000 1.258 50 Y CB 1.976 40.450 38.460 0.022 0.000 1.106 50 Y HN 0.037 nan 8.280 nan 0.000 0.545 51 P HA -0.137 nan 4.420 nan 0.000 0.219 51 P C 1.439 178.799 177.300 0.101 0.000 1.146 51 P CA 1.478 64.635 63.100 0.095 0.000 0.808 51 P CB 0.376 32.112 31.700 0.059 0.000 0.779 52 G N -0.063 108.806 108.800 0.115 0.000 2.813 52 G HA2 -0.002 3.955 3.960 -0.004 0.000 0.209 52 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.209 52 G C 0.488 175.445 174.900 0.095 0.000 1.150 52 G CA -0.097 45.059 45.100 0.094 0.000 0.785 52 G HN 0.272 nan 8.290 nan 0.000 0.535 53 V N 0.577 120.558 119.914 0.112 0.000 2.655 53 V HA 0.180 4.297 4.120 -0.004 0.000 0.300 53 V C 0.651 176.807 176.094 0.104 0.000 1.044 53 V CA 0.521 62.873 62.300 0.086 0.000 1.095 53 V CB 1.149 33.011 31.823 0.063 0.000 0.952 53 V HN 0.509 nan 8.190 nan 0.000 0.485 54 E N 4.567 124.847 120.200 0.132 0.000 2.606 54 E HA 0.251 4.598 4.350 -0.004 0.000 0.224 54 E C -0.868 175.814 176.600 0.137 0.000 0.930 54 E CA -0.234 56.251 56.400 0.141 0.000 1.125 54 E CB 1.278 31.050 29.700 0.120 0.000 1.123 54 E HN 0.436 nan 8.360 nan 0.000 0.522 55 L N 1.559 122.847 121.223 0.108 0.000 2.482 55 L HA 0.457 4.795 4.340 -0.004 0.000 0.269 55 L C -1.731 175.131 176.870 -0.013 0.000 0.967 55 L CA -0.415 54.456 54.840 0.053 0.000 0.851 55 L CB 1.401 43.480 42.059 0.033 0.000 1.242 55 L HN -0.099 nan 8.230 nan 0.000 0.404 56 I N 6.158 126.688 120.570 -0.066 0.000 2.362 56 I HA 0.469 4.636 4.170 -0.004 0.000 0.289 56 I C -0.653 175.289 176.117 -0.292 0.000 0.994 56 I CA -0.418 60.778 61.300 -0.173 0.000 1.158 56 I CB 1.690 39.619 38.000 -0.118 0.000 1.315 56 I HN 0.488 nan 8.210 nan 0.000 0.451 57 I N 6.318 126.668 120.570 -0.366 0.000 2.389 57 I HA 0.379 4.546 4.170 -0.004 0.000 0.288 57 I C -0.802 175.030 176.117 -0.475 0.000 0.999 57 I CA -0.363 60.733 61.300 -0.340 0.000 1.129 57 I CB 1.213 39.093 38.000 -0.199 0.000 1.288 57 I HN 0.305 nan 8.210 nan 0.000 0.444 58 F N 6.941 126.712 119.950 -0.299 0.000 2.450 58 F HA 0.541 5.065 4.527 -0.004 0.000 0.332 58 F C -2.091 173.615 175.800 -0.157 0.000 1.093 58 F CA -2.174 55.684 58.000 -0.237 0.000 1.003 58 F CB 1.104 39.887 39.000 -0.361 0.000 1.151 58 F HN 0.217 nan 8.300 nan 0.000 0.474 59 P HA 0.058 nan 4.420 nan 0.000 0.274 59 P C -0.726 176.611 177.300 0.063 0.000 1.256 59 P CA -0.649 62.498 63.100 0.079 0.000 0.795 59 P CB 0.509 32.276 31.700 0.112 0.000 1.038 60 E N 0.361 120.583 120.200 0.036 0.000 2.413 60 E HA -0.097 4.251 4.350 -0.004 0.000 0.263 60 E C -0.451 176.180 176.600 0.051 0.000 1.015 60 E CA 0.099 56.457 56.400 -0.070 0.000 0.916 60 E CB -0.135 29.472 29.700 -0.155 0.000 0.947 60 E HN 0.399 nan 8.360 nan 0.000 0.440 61 Y N 0.566 120.908 120.300 0.069 0.000 4.841 61 Y HA -0.314 4.233 4.550 -0.004 0.000 0.242 61 Y C 1.676 177.633 175.900 0.095 0.000 1.002 61 Y CA 1.015 59.172 58.100 0.094 0.000 2.011 61 Y CB -2.487 36.049 38.460 0.128 0.000 1.554 61 Y HN 0.595 nan 8.280 nan 0.000 0.618 62 S N -2.838 112.966 115.700 0.173 0.000 2.428 62 S HA -0.124 4.344 4.470 -0.004 0.000 0.230 62 S C 1.734 176.371 174.600 0.062 0.000 1.014 62 S CA 1.347 59.613 58.200 0.109 0.000 0.957 62 S CB -0.241 62.886 63.200 -0.122 0.000 0.784 62 S HN 0.507 nan 8.310 nan 0.000 0.499 63 T N 1.764 116.361 114.554 0.072 0.000 2.851 63 T HA 0.083 4.431 4.350 -0.004 0.000 0.262 63 T C 1.603 176.370 174.700 0.111 0.000 1.043 63 T CA 1.199 63.353 62.100 0.090 0.000 1.140 63 T CB -0.162 68.772 68.868 0.111 0.000 0.872 63 T HN 0.505 nan 8.240 nan 0.000 0.446 64 Q N -0.612 119.289 119.800 0.168 0.000 2.185 64 Q HA 0.429 4.766 4.340 -0.004 0.000 0.234 64 Q C 0.999 177.154 176.000 0.259 0.000 0.819 64 Q CA 0.071 55.985 55.803 0.186 0.000 0.961 64 Q CB 1.426 30.306 28.738 0.238 0.000 1.140 64 Q HN 0.497 nan 8.270 nan 0.000 0.492 65 G N 1.114 110.062 108.800 0.247 0.000 2.645 65 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.246 65 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.246 65 G C -0.497 174.458 174.900 0.093 0.000 1.322 65 G CA -0.349 44.840 45.100 0.148 0.000 0.898 65 G HN 0.157 nan 8.290 nan 0.000 0.573 66 L N 0.510 121.651 121.223 -0.138 0.000 2.913 66 L HA 0.372 4.709 4.340 -0.004 0.000 0.283 66 L C 0.413 176.965 176.870 -0.529 0.000 1.336 66 L CA -0.427 54.164 54.840 -0.415 0.000 0.815 66 L CB 1.049 42.639 42.059 -0.781 0.000 1.188 66 L HN 0.518 nan 8.230 nan 0.000 0.551 67 N N 0.998 119.539 118.700 -0.265 0.000 2.549 67 N HA -0.012 4.725 4.740 -0.004 0.000 0.267 67 N C 1.382 176.436 175.510 -0.762 0.000 1.182 67 N CA 0.354 53.187 53.050 -0.361 0.000 1.019 67 N CB 0.843 39.264 38.487 -0.109 0.000 1.380 67 N HN 0.472 nan 8.380 nan 0.000 0.505 68 T N -0.542 113.365 114.554 -1.078 0.000 2.996 68 T HA -0.085 4.263 4.350 -0.004 0.000 0.271 68 T C 1.365 175.682 174.700 -0.638 0.000 1.126 68 T CA 0.991 62.245 62.100 -1.409 0.000 1.103 68 T CB 0.043 68.374 68.868 -0.895 0.000 0.870 68 T HN 0.338 nan 8.240 nan 0.000 0.528 69 A N 0.735 123.292 122.820 -0.438 0.000 2.220 69 A HA 0.381 4.698 4.320 -0.004 0.000 0.211 69 A C 1.979 179.432 177.584 -0.219 0.000 1.176 69 A CA -0.026 51.865 52.037 -0.243 0.000 0.834 69 A CB 0.146 19.024 19.000 -0.203 0.000 0.868 69 A HN 0.478 nan 8.150 nan 0.000 0.488 70 K N -1.326 118.860 120.400 -0.357 0.000 2.521 70 K HA 0.062 4.380 4.320 -0.004 0.000 0.213 70 K C 1.049 177.352 176.600 -0.496 0.000 1.223 70 K CA 0.180 56.133 56.287 -0.558 0.000 1.013 70 K CB 0.268 32.120 32.500 -1.080 0.000 1.017 70 K HN 0.676 nan 8.250 nan 0.000 0.591 71 W N 0.759 121.857 121.300 -0.338 0.000 2.800 71 W HA 0.096 4.753 4.660 -0.004 0.000 0.249 71 W C 0.594 177.201 176.519 0.146 0.000 1.294 71 W CA 0.118 57.482 57.345 0.031 0.000 1.402 71 W CB -0.906 28.687 29.460 0.221 0.000 1.126 71 W HN -0.104 nan 8.180 nan 0.000 0.652 72 L N 1.953 123.353 121.223 0.294 0.000 2.567 72 L HA 0.105 4.442 4.340 -0.004 0.000 0.225 72 L C 1.520 178.450 176.870 0.100 0.000 1.119 72 L CA 0.390 55.281 54.840 0.085 0.000 0.871 72 L CB -0.491 41.574 42.059 0.009 0.000 1.036 72 L HN -0.071 nan 8.230 nan 0.000 0.459 73 S N -1.361 114.408 115.700 0.116 0.000 2.617 73 S HA 0.109 4.576 4.470 -0.004 0.000 0.269 73 S C 1.070 175.772 174.600 0.170 0.000 1.292 73 S CA -0.696 57.568 58.200 0.106 0.000 1.010 73 S CB 1.267 64.502 63.200 0.059 0.000 0.944 73 S HN 0.081 nan 8.310 nan 0.000 0.536 74 E N 0.975 121.253 120.200 0.130 0.000 2.153 74 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 74 E C 1.733 178.427 176.600 0.156 0.000 0.988 74 E CA 1.139 57.611 56.400 0.119 0.000 0.811 74 E CB -0.224 29.521 29.700 0.075 0.000 0.746 74 E HN 0.918 nan 8.360 nan 0.000 0.466 75 E N -0.429 119.897 120.200 0.211 0.000 2.150 75 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 75 E C 1.005 177.757 176.600 0.253 0.000 0.985 75 E CA 0.550 57.083 56.400 0.222 0.000 0.814 75 E CB 0.039 29.899 29.700 0.267 0.000 0.752 75 E HN 0.126 nan 8.360 nan 0.000 0.466 76 F N 0.396 120.406 119.950 0.101 0.000 2.765 76 F HA 0.255 4.779 4.527 -0.004 0.000 0.302 76 F C 0.434 176.315 175.800 0.134 0.000 1.111 76 F CA 0.269 58.351 58.000 0.136 0.000 1.359 76 F CB 0.338 39.461 39.000 0.204 0.000 1.097 76 F HN -0.116 nan 8.300 nan 0.000 0.577 77 L N 0.661 122.025 121.223 0.235 0.000 2.334 77 L HA 0.551 4.889 4.340 -0.004 0.000 0.273 77 L C -0.453 176.458 176.870 0.069 0.000 1.013 77 L CA -0.681 54.248 54.840 0.148 0.000 0.816 77 L CB 2.080 44.219 42.059 0.134 0.000 1.278 77 L HN -0.178 nan 8.230 nan 0.000 0.431 78 L N 0.598 121.842 121.223 0.036 0.000 2.279 78 L HA 0.574 4.911 4.340 -0.004 0.000 0.262 78 L C -1.198 175.670 176.870 -0.004 0.000 1.019 78 L CA -0.992 53.849 54.840 0.001 0.000 0.823 78 L CB 2.088 44.133 42.059 -0.023 0.000 1.358 78 L HN 0.419 nan 8.230 nan 0.000 0.432 79 D N 0.328 120.718 120.400 -0.017 0.000 2.163 79 D HA 0.502 5.140 4.640 -0.004 0.000 0.248 79 D C -0.897 175.388 176.300 -0.025 0.000 1.035 79 D CA -0.081 53.909 54.000 -0.016 0.000 0.872 79 D CB 2.368 43.157 40.800 -0.018 0.000 1.183 79 D HN 0.020 nan 8.370 nan 0.000 0.445 80 V N 3.989 123.892 119.914 -0.018 0.000 2.376 80 V HA 0.405 4.523 4.120 -0.004 0.000 0.287 80 V C -2.101 173.980 176.094 -0.022 0.000 1.015 80 V CA -1.332 60.955 62.300 -0.022 0.000 0.834 80 V CB 1.268 33.079 31.823 -0.020 0.000 1.001 80 V HN 0.482 nan 8.190 nan 0.000 0.428 81 P HA 0.752 nan 4.420 nan 0.000 0.284 81 P C -0.083 177.193 177.300 -0.040 0.000 1.258 81 P CA -0.076 63.005 63.100 -0.031 0.000 0.824 81 P CB 2.360 34.044 31.700 -0.028 0.000 1.038 82 G N 0.608 109.373 108.800 -0.058 0.000 2.782 82 G HA2 0.345 4.302 3.960 -0.004 0.000 0.304 82 G HA3 0.345 4.302 3.960 -0.004 0.000 0.304 82 G C 0.364 175.208 174.900 -0.093 0.000 1.315 82 G CA -0.616 44.445 45.100 -0.066 0.000 0.791 82 G HN 0.463 nan 8.290 nan 0.000 0.519 83 K N -0.302 120.041 120.400 -0.096 0.000 2.283 83 K HA 0.022 4.339 4.320 -0.004 0.000 0.202 83 K C 1.519 178.012 176.600 -0.179 0.000 1.048 83 K CA 1.870 58.088 56.287 -0.115 0.000 0.948 83 K CB 0.066 32.511 32.500 -0.093 0.000 0.742 83 K HN 0.304 nan 8.250 nan 0.000 0.458 84 E N 1.187 121.259 120.200 -0.213 0.000 2.076 84 E HA -0.100 4.247 4.350 -0.004 0.000 0.190 84 E C 2.120 178.419 176.600 -0.503 0.000 0.979 84 E CA 1.952 58.137 56.400 -0.358 0.000 0.807 84 E CB -0.303 29.214 29.700 -0.306 0.000 0.761 84 E HN 0.609 nan 8.360 nan 0.000 0.454 85 T N -0.690 113.687 114.554 -0.295 0.000 2.904 85 T HA -0.063 4.284 4.350 -0.004 0.000 0.267 85 T C 1.545 176.131 174.700 -0.190 0.000 1.059 85 T CA 0.729 62.703 62.100 -0.210 0.000 1.137 85 T CB -0.055 68.763 68.868 -0.084 0.000 0.879 85 T HN -0.077 nan 8.240 nan 0.000 0.467 86 E N 1.267 121.364 120.200 -0.172 0.000 2.204 86 E HA 0.081 4.429 4.350 -0.004 0.000 0.194 86 E C 2.198 178.712 176.600 -0.143 0.000 0.989 86 E CA 0.541 56.866 56.400 -0.126 0.000 0.824 86 E CB -0.313 29.328 29.700 -0.099 0.000 0.756 86 E HN 0.545 nan 8.360 nan 0.000 0.477 87 L N -0.276 120.809 121.223 -0.230 0.000 2.109 87 L HA -0.155 4.182 4.340 -0.004 0.000 0.207 87 L C 2.345 179.103 176.870 -0.186 0.000 1.086 87 L CA 0.831 55.537 54.840 -0.223 0.000 0.760 87 L CB -0.406 41.471 42.059 -0.305 0.000 0.910 87 L HN 0.094 nan 8.230 nan 0.000 0.437 88 Y N 0.016 120.113 120.300 -0.340 0.000 2.242 88 Y HA -0.143 4.405 4.550 -0.004 0.000 0.291 88 Y C 2.622 178.333 175.900 -0.316 0.000 1.137 88 Y CA 0.586 58.349 58.100 -0.561 0.000 1.181 88 Y CB -1.040 36.678 38.460 -1.235 0.000 0.989 88 Y HN 0.106 nan 8.280 nan 0.000 0.527 89 A N -0.040 122.745 122.820 -0.058 0.000 1.930 89 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 89 A C 2.340 179.924 177.584 -0.000 0.000 1.175 89 A CA 1.579 53.608 52.037 -0.013 0.000 0.627 89 A CB -0.572 18.413 19.000 -0.025 0.000 0.815 89 A HN 0.372 nan 8.150 nan 0.000 0.443 90 K N -0.123 120.271 120.400 -0.010 0.000 2.057 90 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 90 K C 2.112 178.752 176.600 0.066 0.000 1.049 90 K CA 1.282 57.578 56.287 0.016 0.000 0.931 90 K CB -0.308 32.193 32.500 0.002 0.000 0.714 90 K HN 0.363 nan 8.250 nan 0.000 0.440 91 A N 0.703 123.569 122.820 0.076 0.000 1.898 91 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 91 A C 2.402 180.004 177.584 0.030 0.000 1.181 91 A CA 1.501 53.592 52.037 0.090 0.000 0.620 91 A CB -0.882 18.128 19.000 0.018 0.000 0.819 91 A HN 0.551 nan 8.150 nan 0.000 0.442 92 C N -0.827 118.507 119.300 0.056 0.000 2.435 92 C HA -0.027 4.431 4.460 -0.004 0.000 0.279 92 C C 2.658 177.656 174.990 0.013 0.000 1.321 92 C CA 1.333 60.382 59.018 0.052 0.000 1.752 92 C CB -0.939 26.854 27.740 0.090 0.000 1.959 92 C HN 0.706 nan 8.230 nan 0.000 0.500 93 K N 0.835 121.247 120.400 0.020 0.000 2.062 93 K HA -0.104 4.214 4.320 -0.004 0.000 0.205 93 K C 1.949 178.572 176.600 0.039 0.000 1.051 93 K CA 1.184 57.476 56.287 0.008 0.000 0.941 93 K CB -0.103 32.399 32.500 0.004 0.000 0.719 93 K HN 0.515 nan 8.250 nan 0.000 0.440 94 E N -0.355 119.900 120.200 0.091 0.000 2.106 94 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 94 E C 1.615 178.310 176.600 0.158 0.000 0.984 94 E CA 0.957 57.435 56.400 0.131 0.000 0.806 94 E CB 0.083 29.900 29.700 0.195 0.000 0.750 94 E HN 0.366 nan 8.360 nan 0.000 0.458 95 A N 0.582 123.501 122.820 0.165 0.000 2.178 95 A HA 0.001 4.319 4.320 -0.004 0.000 0.211 95 A C 0.460 178.089 177.584 0.074 0.000 1.157 95 A CA 0.015 52.137 52.037 0.142 0.000 0.780 95 A CB 0.220 19.266 19.000 0.076 0.000 0.828 95 A HN -0.012 nan 8.150 nan 0.000 0.476 96 K N -0.785 119.637 120.400 0.038 0.000 3.162 96 K HA -0.129 4.189 4.320 -0.004 0.000 0.268 96 K C -0.314 176.280 176.600 -0.009 0.000 1.062 96 K CA 1.008 57.295 56.287 0.000 0.000 0.769 96 K CB -2.689 29.820 32.500 0.016 0.000 1.274 96 K HN 1.040 nan 8.250 nan 0.000 0.478 97 V N -3.285 116.616 119.914 -0.022 0.000 3.040 97 V HA 0.590 4.707 4.120 -0.004 0.000 0.312 97 V C 0.030 176.090 176.094 -0.056 0.000 1.115 97 V CA -1.334 60.970 62.300 0.005 0.000 0.998 97 V CB 1.703 33.559 31.823 0.055 0.000 1.042 97 V HN 0.132 nan 8.190 nan 0.000 0.433 98 Y N 1.135 121.409 120.300 -0.044 0.000 2.377 98 Y HA 0.648 5.195 4.550 -0.004 0.000 0.330 98 Y C 1.129 176.985 175.900 -0.073 0.000 1.108 98 Y CA 1.103 59.167 58.100 -0.060 0.000 1.308 98 Y CB 1.377 39.763 38.460 -0.124 0.000 1.216 98 Y HN 1.042 nan 8.280 nan 0.000 0.518 99 G N 1.715 110.559 108.800 0.072 0.000 2.482 99 G HA2 0.600 4.557 3.960 -0.004 0.000 0.317 99 G HA3 0.600 4.557 3.960 -0.004 0.000 0.317 99 G C -1.805 172.888 174.900 -0.344 0.000 1.241 99 G CA -0.731 44.259 45.100 -0.184 0.000 0.967 99 G HN 0.448 nan 8.290 nan 0.000 0.482 100 V N 1.395 120.899 119.914 -0.684 0.000 2.444 100 V HA 0.633 4.750 4.120 -0.004 0.000 0.294 100 V C -1.002 174.657 176.094 -0.726 0.000 1.022 100 V CA -0.567 61.453 62.300 -0.467 0.000 0.850 100 V CB 0.749 32.429 31.823 -0.239 0.000 0.992 100 V HN 0.594 nan 8.190 nan 0.000 0.426 101 F N 1.518 121.414 119.950 -0.090 0.000 2.593 101 F HA 0.717 5.242 4.527 -0.004 0.000 0.320 101 F C 0.372 176.107 175.800 -0.108 0.000 1.060 101 F CA -0.780 57.105 58.000 -0.192 0.000 0.940 101 F CB 2.247 41.006 39.000 -0.402 0.000 1.268 101 F HN 0.387 nan 8.300 nan 0.000 0.475 102 S N 1.651 117.400 115.700 0.082 0.000 2.454 102 S HA 0.859 5.327 4.470 -0.004 0.000 0.306 102 S C -1.146 173.467 174.600 0.022 0.000 1.100 102 S CA -0.306 57.897 58.200 0.005 0.000 1.087 102 S CB 0.403 63.572 63.200 -0.053 0.000 1.019 102 S HN 0.505 nan 8.310 nan 0.000 0.480 103 I N 4.577 125.125 120.570 -0.037 0.000 2.586 103 I HA 0.298 4.465 4.170 -0.004 0.000 0.288 103 I C -0.676 175.356 176.117 -0.142 0.000 1.147 103 I CA -0.548 60.729 61.300 -0.038 0.000 1.047 103 I CB 2.081 40.085 38.000 0.007 0.000 1.244 103 I HN 0.484 nan 8.210 nan 0.000 0.429 104 M N 5.353 124.857 119.600 -0.160 0.000 2.220 104 M HA 0.202 4.679 4.480 -0.004 0.000 0.343 104 M C 0.072 176.302 176.300 -0.117 0.000 1.470 104 M CA 0.339 55.464 55.300 -0.292 0.000 1.161 104 M CB -0.156 32.272 32.600 -0.286 0.000 1.737 104 M HN 0.517 nan 8.290 nan 0.000 0.464 105 E N 3.392 123.531 120.200 -0.101 0.000 2.134 105 E HA 0.208 4.556 4.350 -0.004 0.000 0.278 105 E C -0.405 176.217 176.600 0.037 0.000 0.959 105 E CA -0.643 55.755 56.400 -0.002 0.000 0.783 105 E CB 1.252 30.967 29.700 0.025 0.000 1.095 105 E HN 0.518 nan 8.360 nan 0.000 0.399 106 R N 4.448 124.966 120.500 0.030 0.000 2.473 106 R HA -0.060 4.277 4.340 -0.004 0.000 0.315 106 R C -0.047 176.262 176.300 0.015 0.000 0.972 106 R CA -0.087 56.023 56.100 0.016 0.000 1.047 106 R CB 0.138 30.448 30.300 0.015 0.000 0.932 106 R HN 0.452 nan 8.270 nan 0.000 0.411 107 N N 5.567 124.236 118.700 -0.052 0.000 2.452 107 N HA -0.002 4.735 4.740 -0.004 0.000 0.266 107 N C -1.812 173.668 175.510 -0.049 0.000 1.209 107 N CA -1.452 51.547 53.050 -0.084 0.000 0.929 107 N CB 1.381 39.654 38.487 -0.356 0.000 1.063 107 N HN 0.445 nan 8.380 nan 0.000 0.472 108 P HA -0.103 nan 4.420 nan 0.000 0.217 108 P C -0.113 177.163 177.300 -0.039 0.000 1.148 108 P CA 1.064 64.158 63.100 -0.010 0.000 0.828 108 P CB 0.146 31.852 31.700 0.010 0.000 0.783 109 D N -0.611 119.748 120.400 -0.068 0.000 2.336 109 D HA 0.017 4.654 4.640 -0.004 0.000 0.249 109 D C 1.046 177.267 176.300 -0.131 0.000 1.213 109 D CA 0.201 54.140 54.000 -0.100 0.000 0.870 109 D CB 0.686 41.405 40.800 -0.134 0.000 1.076 109 D HN 0.033 nan 8.370 nan 0.000 0.483 110 S N 3.257 118.903 115.700 -0.090 0.000 2.515 110 S HA -0.108 4.359 4.470 -0.004 0.000 0.231 110 S C 1.119 175.663 174.600 -0.093 0.000 0.987 110 S CA 0.238 58.388 58.200 -0.083 0.000 0.936 110 S CB 0.029 63.200 63.200 -0.049 0.000 0.766 110 S HN 0.407 nan 8.310 nan 0.000 0.528 111 N N 1.589 120.229 118.700 -0.101 0.000 2.467 111 N HA 0.166 4.903 4.740 -0.004 0.000 0.184 111 N C -0.153 175.276 175.510 -0.135 0.000 1.106 111 N CA 0.517 53.516 53.050 -0.085 0.000 0.892 111 N CB 0.091 38.544 38.487 -0.056 0.000 0.969 111 N HN 0.604 nan 8.380 nan 0.000 0.454 112 K N 0.586 120.837 120.400 -0.249 0.000 2.259 112 K HA 0.305 4.623 4.320 -0.004 0.000 0.249 112 K C -0.479 175.886 176.600 -0.392 0.000 0.942 112 K CA -0.842 55.192 56.287 -0.421 0.000 0.816 112 K CB 1.354 33.316 32.500 -0.897 0.000 1.155 112 K HN -0.163 nan 8.250 nan 0.000 0.428 113 N N 2.692 121.195 118.700 -0.329 0.000 2.415 113 N HA 0.120 4.858 4.740 -0.004 0.000 0.248 113 N C -2.358 172.958 175.510 -0.325 0.000 1.271 113 N CA -1.340 51.517 53.050 -0.322 0.000 0.913 113 N CB 0.052 38.314 38.487 -0.375 0.000 1.129 113 N HN 0.344 nan 8.380 nan 0.000 0.444 114 P HA 0.011 nan 4.420 nan 0.000 0.270 114 P C -0.763 176.484 177.300 -0.088 0.000 1.227 114 P CA 0.341 63.378 63.100 -0.104 0.000 0.788 114 P CB 0.314 32.088 31.700 0.122 0.000 0.926 115 Y N -0.513 119.790 120.300 0.004 0.000 2.376 115 Y HA 0.265 4.812 4.550 -0.004 0.000 0.325 115 Y C 1.326 177.019 175.900 -0.345 0.000 1.199 115 Y CA -0.338 57.714 58.100 -0.080 0.000 1.206 115 Y CB 0.614 39.008 38.460 -0.111 0.000 1.229 115 Y HN 0.276 nan 8.280 nan 0.000 0.480 116 N N 1.569 120.104 118.700 -0.274 0.000 2.437 116 N HA 0.177 4.915 4.740 -0.004 0.000 0.243 116 N C -1.377 173.930 175.510 -0.338 0.000 1.041 116 N CA 0.077 52.767 53.050 -0.600 0.000 0.940 116 N CB 0.565 38.612 38.487 -0.733 0.000 1.133 116 N HN 0.651 nan 8.380 nan 0.000 0.506 117 T N 1.692 116.074 114.554 -0.286 0.000 2.829 117 T HA 0.687 5.035 4.350 -0.004 0.000 0.280 117 T C -0.428 174.208 174.700 -0.107 0.000 0.999 117 T CA -0.617 61.369 62.100 -0.189 0.000 0.983 117 T CB 1.567 70.356 68.868 -0.132 0.000 0.968 117 T HN 0.528 nan 8.240 nan 0.000 0.446 118 A N 3.190 125.999 122.820 -0.019 0.000 2.350 118 A HA 0.912 5.229 4.320 -0.004 0.000 0.324 118 A C -0.389 177.247 177.584 0.086 0.000 1.118 118 A CA -0.908 51.164 52.037 0.060 0.000 0.783 118 A CB 0.410 19.489 19.000 0.131 0.000 1.236 118 A HN 0.942 nan 8.150 nan 0.000 0.457 119 I N -0.910 119.719 120.570 0.097 0.000 2.730 119 I HA 0.731 4.899 4.170 -0.004 0.000 0.298 119 I C -1.114 175.080 176.117 0.129 0.000 1.089 119 I CA -0.961 60.408 61.300 0.114 0.000 1.041 119 I CB 2.105 40.179 38.000 0.123 0.000 1.235 119 I HN 0.444 nan 8.210 nan 0.000 0.423 120 I N 5.259 125.895 120.570 0.110 0.000 2.389 120 I HA 0.475 4.643 4.170 -0.004 0.000 0.288 120 I C -0.716 175.488 176.117 0.144 0.000 0.999 120 I CA -0.515 60.850 61.300 0.108 0.000 1.129 120 I CB 1.909 39.950 38.000 0.067 0.000 1.288 120 I HN 0.450 nan 8.210 nan 0.000 0.444 121 I N 5.598 126.281 120.570 0.189 0.000 2.378 121 I HA 0.244 4.412 4.170 -0.004 0.000 0.291 121 I C -0.282 175.866 176.117 0.052 0.000 0.992 121 I CA -0.778 60.609 61.300 0.146 0.000 1.154 121 I CB 1.505 39.630 38.000 0.209 0.000 1.315 121 I HN 0.555 nan 8.210 nan 0.000 0.448 122 D N 6.793 127.148 120.400 -0.075 0.000 2.411 122 D HA 0.215 4.853 4.640 -0.004 0.000 0.251 122 D C -2.261 173.797 176.300 -0.404 0.000 1.201 122 D CA -2.258 51.482 54.000 -0.433 0.000 0.996 122 D CB 0.328 40.916 40.800 -0.354 0.000 1.101 122 D HN 0.156 nan 8.370 nan 0.000 0.504 123 P HA -0.045 nan 4.420 nan 0.000 0.236 123 P C 0.678 177.878 177.300 -0.166 0.000 1.172 123 P CA 1.059 63.976 63.100 -0.304 0.000 0.759 123 P CB 0.174 31.688 31.700 -0.310 0.000 0.843 124 Q N -1.595 118.110 119.800 -0.158 0.000 2.402 124 Q HA 0.304 4.641 4.340 -0.004 0.000 0.206 124 Q C 1.338 177.303 176.000 -0.057 0.000 0.919 124 Q CA 0.779 56.530 55.803 -0.086 0.000 0.923 124 Q CB -0.302 28.392 28.738 -0.074 0.000 1.048 124 Q HN 0.169 nan 8.270 nan 0.000 0.515 125 G N 0.319 109.084 108.800 -0.058 0.000 2.140 125 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.211 125 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.211 125 G C -0.590 174.298 174.900 -0.019 0.000 1.013 125 G CA -0.285 44.799 45.100 -0.027 0.000 0.705 125 G HN 0.130 nan 8.290 nan 0.000 0.508 126 E N -0.205 119.981 120.200 -0.023 0.000 2.183 126 E HA 0.471 4.818 4.350 -0.004 0.000 0.271 126 E C 0.405 177.013 176.600 0.013 0.000 0.919 126 E CA -0.961 55.434 56.400 -0.009 0.000 0.781 126 E CB 1.760 31.452 29.700 -0.014 0.000 1.140 126 E HN 0.323 nan 8.360 nan 0.000 0.402 127 I N 4.087 124.670 120.570 0.021 0.000 2.483 127 I HA -0.015 4.152 4.170 -0.004 0.000 0.291 127 I C 1.626 177.765 176.117 0.036 0.000 1.112 127 I CA 0.288 61.613 61.300 0.041 0.000 1.350 127 I CB -0.080 37.940 38.000 0.034 0.000 1.419 127 I HN 0.516 nan 8.210 nan 0.000 0.523 128 I N 4.288 124.889 120.570 0.051 0.000 3.783 128 I HA 0.321 4.489 4.170 -0.004 0.000 0.310 128 I C 0.220 176.365 176.117 0.047 0.000 1.274 128 I CA 0.329 61.658 61.300 0.049 0.000 1.294 128 I CB 0.385 38.427 38.000 0.070 0.000 1.051 128 I HN 0.407 nan 8.210 nan 0.000 0.435 129 L N 1.689 122.944 121.223 0.054 0.000 2.493 129 L HA 0.538 4.876 4.340 -0.004 0.000 0.265 129 L C -1.290 175.617 176.870 0.061 0.000 0.954 129 L CA -0.532 54.339 54.840 0.052 0.000 0.844 129 L CB 2.021 44.107 42.059 0.045 0.000 1.302 129 L HN 0.044 nan 8.230 nan 0.000 0.405 130 K N 3.708 124.143 120.400 0.059 0.000 2.426 130 K HA 0.435 4.753 4.320 -0.004 0.000 0.254 130 K C -2.236 174.422 176.600 0.097 0.000 0.936 130 K CA -0.585 55.734 56.287 0.053 0.000 0.801 130 K CB 1.851 34.355 32.500 0.006 0.000 1.139 130 K HN 0.564 nan 8.250 nan 0.000 0.424 131 Y N 3.179 123.446 120.300 -0.055 0.000 2.386 131 Y HA 0.431 4.979 4.550 -0.004 0.000 0.334 131 Y C -1.456 174.388 175.900 -0.094 0.000 1.002 131 Y CA -0.791 57.270 58.100 -0.064 0.000 1.068 131 Y CB 1.500 39.939 38.460 -0.035 0.000 1.203 131 Y HN 0.548 nan 8.280 nan 0.000 0.443 132 R N 4.623 124.620 120.500 -0.837 0.000 2.294 132 R HA 0.297 4.635 4.340 -0.004 0.000 0.319 132 R C -0.702 174.958 176.300 -1.068 0.000 0.984 132 R CA -1.085 54.544 56.100 -0.783 0.000 0.861 132 R CB 1.310 31.227 30.300 -0.638 0.000 1.104 132 R HN 0.633 nan 8.270 nan 0.000 0.451 133 K N 3.529 123.526 120.400 -0.671 0.000 2.405 133 K HA -0.119 4.199 4.320 -0.004 0.000 0.273 133 K C 0.571 177.068 176.600 -0.173 0.000 1.116 133 K CA 0.226 56.324 56.287 -0.314 0.000 1.155 133 K CB 0.351 32.815 32.500 -0.061 0.000 0.858 133 K HN 0.597 nan 8.250 nan 0.000 0.477 134 L N 4.463 125.622 121.223 -0.107 0.000 2.179 134 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 134 L C 0.207 176.778 176.870 -0.499 0.000 1.096 134 L CA 0.730 55.381 54.840 -0.316 0.000 0.779 134 L CB 0.005 41.834 42.059 -0.383 0.000 0.922 134 L HN 0.535 nan 8.230 nan 0.000 0.443 135 F N -0.403 119.668 119.950 0.202 0.000 2.564 135 F HA 0.379 4.904 4.527 -0.004 0.000 0.361 135 F C -2.328 173.703 175.800 0.386 0.000 1.161 135 F CA -2.602 55.569 58.000 0.285 0.000 1.198 135 F CB 0.195 39.387 39.000 0.320 0.000 1.424 135 F HN -0.298 nan 8.300 nan 0.000 0.517 136 P HA -0.168 nan 4.420 nan 0.000 0.266 136 P C -0.297 177.176 177.300 0.288 0.000 1.195 136 P CA -0.018 63.294 63.100 0.353 0.000 0.768 136 P CB 0.503 32.347 31.700 0.240 0.000 0.838 137 W N 5.300 126.633 121.300 0.056 0.000 1.828 137 W HA 0.075 4.732 4.660 -0.004 0.000 0.470 137 W C -0.384 176.065 176.519 -0.116 0.000 0.786 137 W CA -0.306 56.903 57.345 -0.226 0.000 1.816 137 W CB -1.298 28.169 29.460 0.012 0.000 1.798 137 W HN 0.270 nan 8.180 nan 0.000 0.252 138 N N 4.836 123.453 118.700 -0.138 0.000 2.503 138 N HA 0.134 4.871 4.740 -0.004 0.000 0.267 138 N C -1.252 174.124 175.510 -0.223 0.000 1.214 138 N CA -0.856 52.114 53.050 -0.133 0.000 0.959 138 N CB 0.441 38.916 38.487 -0.020 0.000 1.142 138 N HN 0.236 nan 8.380 nan 0.000 0.455 139 P HA 0.151 nan 4.420 nan 0.000 0.249 139 P C 1.215 178.532 177.300 0.028 0.000 1.229 139 P CA 0.251 63.374 63.100 0.038 0.000 0.788 139 P CB 0.470 32.278 31.700 0.179 0.000 1.072 140 I N -0.010 120.397 120.570 -0.271 0.000 2.439 140 I HA -0.045 4.123 4.170 -0.004 0.000 0.251 140 I C 0.556 176.654 176.117 -0.032 0.000 1.139 140 I CA 0.771 61.790 61.300 -0.468 0.000 1.438 140 I CB 0.244 37.773 38.000 -0.784 0.000 1.085 140 I HN -0.089 nan 8.210 nan 0.000 0.427 141 E N 1.685 121.854 120.200 -0.051 0.000 2.197 141 E HA 0.174 4.522 4.350 -0.004 0.000 0.281 141 E C -1.871 174.439 176.600 -0.485 0.000 0.995 141 E CA -1.722 54.578 56.400 -0.165 0.000 0.808 141 E CB 1.048 30.837 29.700 0.149 0.000 1.093 141 E HN 0.119 nan 8.360 nan 0.000 0.394 142 P HA 0.042 nan 4.420 nan 0.000 0.267 142 P C -0.735 176.171 177.300 -0.656 0.000 1.289 142 P CA -0.207 62.379 63.100 -0.857 0.000 0.866 142 P CB 0.128 31.201 31.700 -1.044 0.000 1.309 143 W N 0.187 121.309 121.300 -0.297 0.000 2.193 143 W HA 0.143 4.800 4.660 -0.005 0.000 0.338 143 W C 0.700 177.133 176.519 -0.142 0.000 1.310 143 W CA -0.747 56.463 57.345 -0.225 0.000 1.243 143 W CB -0.179 29.185 29.460 -0.160 0.000 1.165 143 W HN -0.041 nan 8.180 nan 0.000 0.566 144 Y N 5.440 125.718 120.300 -0.036 0.000 2.425 144 Y HA 0.121 4.669 4.550 -0.004 0.000 0.331 144 Y C -1.384 174.554 175.900 0.064 0.000 1.157 144 Y CA -2.247 55.785 58.100 -0.114 0.000 1.372 144 Y CB 0.187 38.406 38.460 -0.401 0.000 1.253 144 Y HN 0.125 nan 8.280 nan 0.000 0.536 145 P HA -0.022 nan 4.420 nan 0.000 0.264 145 P C -0.068 177.348 177.300 0.194 0.000 1.183 145 P CA 0.205 63.287 63.100 -0.031 0.000 0.763 145 P CB 0.426 32.009 31.700 -0.196 0.000 0.807 146 G N 2.568 111.391 108.800 0.039 0.000 2.491 146 G HA2 0.155 4.113 3.960 -0.004 0.000 0.238 146 G HA3 0.155 4.113 3.960 -0.004 0.000 0.238 146 G C 0.426 175.274 174.900 -0.087 0.000 1.277 146 G CA -0.369 44.675 45.100 -0.094 0.000 0.851 146 G HN 0.605 nan 8.290 nan 0.000 0.573 147 D N 0.639 120.939 120.400 -0.168 0.000 2.513 147 D HA 0.002 4.640 4.640 -0.004 0.000 0.222 147 D C 1.243 177.481 176.300 -0.104 0.000 1.210 147 D CA -0.135 53.815 54.000 -0.082 0.000 0.825 147 D CB -0.050 40.744 40.800 -0.009 0.000 1.037 147 D HN 0.351 nan 8.370 nan 0.000 0.506 148 L N 0.246 121.387 121.223 -0.137 0.000 2.769 148 L HA 0.408 4.746 4.340 -0.004 0.000 0.240 148 L C 1.356 178.236 176.870 0.017 0.000 1.163 148 L CA 0.060 54.856 54.840 -0.073 0.000 0.962 148 L CB 0.135 42.130 42.059 -0.107 0.000 1.258 148 L HN 0.232 nan 8.230 nan 0.000 0.513 149 G N 1.683 110.501 108.800 0.030 0.000 2.564 149 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.273 149 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.273 149 G C -0.246 174.781 174.900 0.212 0.000 1.242 149 G CA 0.305 45.458 45.100 0.088 0.000 0.951 149 G HN 0.133 nan 8.290 nan 0.000 0.564 150 M N 2.973 122.670 119.600 0.161 0.000 2.065 150 M HA 0.517 4.994 4.480 -0.004 0.000 0.308 150 M C -2.157 174.185 176.300 0.070 0.000 0.939 150 M CA -2.950 52.423 55.300 0.123 0.000 0.890 150 M CB 1.340 33.996 32.600 0.093 0.000 1.383 150 M HN 0.470 nan 8.290 nan 0.000 0.381 151 P HA 0.360 nan 4.420 nan 0.000 0.274 151 P C -1.175 176.136 177.300 0.019 0.000 1.237 151 P CA -0.343 62.787 63.100 0.049 0.000 0.793 151 P CB 1.227 32.966 31.700 0.065 0.000 0.977 152 V N 1.246 121.169 119.914 0.016 0.000 2.709 152 V HA 0.399 4.517 4.120 -0.004 0.000 0.308 152 V C 0.476 176.569 176.094 -0.002 0.000 1.062 152 V CA -0.430 61.872 62.300 0.004 0.000 0.901 152 V CB 1.650 33.474 31.823 0.002 0.000 1.003 152 V HN 0.988 nan 8.190 nan 0.000 0.425 153 C N 2.033 121.326 119.300 -0.011 0.000 2.913 153 C HA 0.770 5.228 4.460 -0.004 0.000 0.322 153 C C -0.330 174.637 174.990 -0.039 0.000 1.292 153 C CA -0.828 58.183 59.018 -0.011 0.000 1.649 153 C CB 1.849 29.595 27.740 0.010 0.000 2.139 153 C HN 0.802 nan 8.230 nan 0.000 0.475 154 E N 0.883 121.064 120.200 -0.031 0.000 2.259 154 E HA 0.488 4.836 4.350 -0.004 0.000 0.281 154 E C 0.453 176.971 176.600 -0.137 0.000 1.037 154 E CA 0.465 56.826 56.400 -0.066 0.000 0.854 154 E CB 1.634 31.318 29.700 -0.026 0.000 1.051 154 E HN 0.961 nan 8.360 nan 0.000 0.409 155 G N 3.410 112.019 108.800 -0.319 0.000 3.107 155 G HA2 0.544 4.502 3.960 -0.004 0.000 0.232 155 G HA3 0.544 4.502 3.960 -0.004 0.000 0.232 155 G C -2.527 171.897 174.900 -0.794 0.000 1.339 155 G CA -0.943 43.689 45.100 -0.780 0.000 1.033 155 G HN 0.300 nan 8.290 nan 0.000 0.567 156 P HA 0.308 nan 4.420 nan 0.000 0.279 156 P C 0.507 177.462 177.300 -0.574 0.000 1.252 156 P CA 0.818 63.487 63.100 -0.717 0.000 0.811 156 P CB 1.182 32.428 31.700 -0.756 0.000 1.035 157 G N 0.665 109.352 108.800 -0.187 0.000 2.249 157 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.273 157 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.273 157 G C 0.819 175.729 174.900 0.016 0.000 1.036 157 G CA 0.681 45.792 45.100 0.019 0.000 0.824 157 G HN 1.081 nan 8.290 nan 0.000 0.504 158 G N -1.617 107.151 108.800 -0.053 0.000 2.179 158 G HA2 0.072 4.030 3.960 -0.004 0.000 0.257 158 G HA3 0.072 4.030 3.960 -0.004 0.000 0.257 158 G C 0.725 175.599 174.900 -0.043 0.000 1.010 158 G CA 1.313 46.391 45.100 -0.037 0.000 0.736 158 G HN 2.441 nan 8.290 nan 0.000 0.513 159 S N -0.720 114.920 115.700 -0.100 0.000 2.584 159 S HA 0.714 5.182 4.470 -0.004 0.000 0.273 159 S C -0.010 174.526 174.600 -0.107 0.000 1.311 159 S CA -0.580 57.574 58.200 -0.075 0.000 1.034 159 S CB 2.076 65.213 63.200 -0.105 0.000 0.939 159 S HN 0.197 nan 8.310 nan 0.000 0.513 160 K N 2.644 123.011 120.400 -0.054 0.000 2.367 160 K HA 0.416 4.734 4.320 -0.004 0.000 0.263 160 K C -0.871 175.709 176.600 -0.034 0.000 1.000 160 K CA -0.206 56.049 56.287 -0.052 0.000 0.891 160 K CB 1.147 33.627 32.500 -0.033 0.000 1.117 160 K HN 0.663 nan 8.250 nan 0.000 0.443 161 L N 1.980 123.164 121.223 -0.066 0.000 2.312 161 L HA 0.608 4.946 4.340 -0.004 0.000 0.281 161 L C 0.198 177.058 176.870 -0.017 0.000 1.070 161 L CA -0.769 54.041 54.840 -0.050 0.000 0.805 161 L CB 1.495 43.485 42.059 -0.115 0.000 1.174 161 L HN 0.551 nan 8.230 nan 0.000 0.434 162 A N 3.080 125.909 122.820 0.016 0.000 2.449 162 A HA 0.729 5.046 4.320 -0.004 0.000 0.302 162 A C -1.353 176.169 177.584 -0.105 0.000 1.048 162 A CA -0.530 51.509 52.037 0.002 0.000 0.708 162 A CB 2.206 21.271 19.000 0.108 0.000 1.274 162 A HN 0.421 nan 8.150 nan 0.000 0.410 163 V N 2.428 122.202 119.914 -0.233 0.000 2.495 163 V HA 0.632 4.749 4.120 -0.004 0.000 0.298 163 V C -0.061 175.684 176.094 -0.583 0.000 1.031 163 V CA -0.313 61.784 62.300 -0.338 0.000 0.871 163 V CB 0.839 32.562 31.823 -0.166 0.000 0.988 163 V HN 1.612 nan 8.190 nan 0.000 0.432 164 C N 5.963 124.948 119.300 -0.525 0.000 2.595 164 C HA 0.796 5.253 4.460 -0.004 0.000 0.338 164 C C -0.345 174.620 174.990 -0.042 0.000 1.219 164 C CA -1.017 57.812 59.018 -0.314 0.000 1.811 164 C CB 0.949 28.538 27.740 -0.252 0.000 2.313 164 C HN 0.780 nan 8.230 nan 0.000 0.499 165 I N 3.036 123.712 120.570 0.175 0.000 2.382 165 I HA 0.346 4.513 4.170 -0.004 0.000 0.286 165 I C 1.277 177.492 176.117 0.163 0.000 1.002 165 I CA 0.540 61.933 61.300 0.154 0.000 1.135 165 I CB 1.729 39.826 38.000 0.161 0.000 1.288 165 I HN 1.213 nan 8.210 nan 0.000 0.448 166 S N 4.073 119.858 115.700 0.141 0.000 4.135 166 S HA -0.501 3.966 4.470 -0.004 0.000 0.538 166 S C 1.709 176.392 174.600 0.139 0.000 1.060 166 S CA 2.249 60.545 58.200 0.160 0.000 3.492 166 S CB -1.047 62.228 63.200 0.125 0.000 2.226 166 S HN 0.890 nan 8.310 nan 0.000 0.457 167 H N 2.690 121.785 119.070 0.043 0.000 2.456 167 H HA 0.033 4.587 4.556 -0.004 0.000 0.296 167 H C 1.697 177.102 175.328 0.128 0.000 1.079 167 H CA 2.038 58.115 56.048 0.048 0.000 1.322 167 H CB -0.763 29.104 29.762 0.175 0.000 1.388 167 H HN 0.586 nan 8.280 nan 0.000 0.538 168 D N -0.413 120.084 120.400 0.161 0.000 2.158 168 D HA -0.136 4.501 4.640 -0.004 0.000 0.197 168 D C 2.263 178.570 176.300 0.011 0.000 0.995 168 D CA 1.495 55.595 54.000 0.167 0.000 0.846 168 D CB -0.859 40.142 40.800 0.335 0.000 0.941 168 D HN 0.626 nan 8.370 nan 0.000 0.456 169 G N -0.065 108.744 108.800 0.015 0.000 2.625 169 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.214 169 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.214 169 G C 1.356 176.229 174.900 -0.045 0.000 1.132 169 G CA 0.174 45.281 45.100 0.012 0.000 0.782 169 G HN 0.135 nan 8.290 nan 0.000 0.538 170 M N 0.460 119.980 119.600 -0.134 0.000 2.558 170 M HA 0.254 4.731 4.480 -0.004 0.000 0.255 170 M C 0.246 176.434 176.300 -0.187 0.000 1.113 170 M CA 0.261 55.472 55.300 -0.148 0.000 1.097 170 M CB -0.070 32.418 32.600 -0.187 0.000 1.426 170 M HN -0.005 nan 8.290 nan 0.000 0.488 171 I N 2.767 123.180 120.570 -0.261 0.000 2.306 171 I HA 0.171 4.339 4.170 -0.004 0.000 0.288 171 I C -1.405 174.626 176.117 -0.144 0.000 1.036 171 I CA -2.043 59.075 61.300 -0.303 0.000 1.221 171 I CB 0.558 38.148 38.000 -0.684 0.000 1.385 171 I HN -0.069 nan 8.210 nan 0.000 0.472 172 P HA -0.104 nan 4.420 nan 0.000 0.221 172 P C 0.984 178.253 177.300 -0.051 0.000 1.150 172 P CA 1.174 64.256 63.100 -0.030 0.000 0.800 172 P CB 0.607 32.299 31.700 -0.013 0.000 0.787 173 E N -0.267 119.902 120.200 -0.051 0.000 2.153 173 E HA -0.135 4.212 4.350 -0.004 0.000 0.194 173 E C 1.919 178.516 176.600 -0.006 0.000 0.988 173 E CA 0.643 57.032 56.400 -0.018 0.000 0.811 173 E CB -0.956 28.761 29.700 0.029 0.000 0.746 173 E HN 0.128 nan 8.360 nan 0.000 0.466 174 L N 0.100 121.332 121.223 0.014 0.000 2.109 174 L HA 0.042 4.379 4.340 -0.004 0.000 0.207 174 L C 1.992 178.854 176.870 -0.013 0.000 1.086 174 L CA 1.683 56.581 54.840 0.096 0.000 0.760 174 L CB -0.665 41.529 42.059 0.226 0.000 0.910 174 L HN 0.103 nan 8.230 nan 0.000 0.437 175 A N -0.557 122.189 122.820 -0.124 0.000 1.930 175 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 175 A C 2.415 179.797 177.584 -0.337 0.000 1.175 175 A CA 1.558 53.310 52.037 -0.475 0.000 0.627 175 A CB -0.520 18.273 19.000 -0.344 0.000 0.815 175 A HN 0.431 nan 8.150 nan 0.000 0.443 176 R N 0.232 120.637 120.500 -0.158 0.000 2.081 176 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 176 R C 2.013 178.285 176.300 -0.048 0.000 1.131 176 R CA 1.977 58.019 56.100 -0.097 0.000 0.960 176 R CB -0.444 29.807 30.300 -0.082 0.000 0.856 176 R HN 0.526 nan 8.270 nan 0.000 0.436 177 E N 0.031 120.205 120.200 -0.042 0.000 2.051 177 E HA -0.114 4.234 4.350 -0.004 0.000 0.192 177 E C 1.740 178.373 176.600 0.055 0.000 0.991 177 E CA 1.839 58.252 56.400 0.020 0.000 0.799 177 E CB -0.482 29.238 29.700 0.034 0.000 0.748 177 E HN 0.376 nan 8.360 nan 0.000 0.449 178 A N 0.921 123.726 122.820 -0.025 0.000 1.883 178 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 178 A C 2.494 180.060 177.584 -0.030 0.000 1.186 178 A CA 2.547 54.569 52.037 -0.025 0.000 0.624 178 A CB -1.248 17.710 19.000 -0.070 0.000 0.822 178 A HN 0.421 nan 8.150 nan 0.000 0.444 179 A N -1.924 120.846 122.820 -0.083 0.000 1.933 179 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 179 A C 2.120 179.715 177.584 0.018 0.000 1.175 179 A CA 1.626 53.632 52.037 -0.051 0.000 0.628 179 A CB -0.825 18.125 19.000 -0.084 0.000 0.814 179 A HN 0.719 nan 8.150 nan 0.000 0.444 180 Y N 0.657 120.917 120.300 -0.065 0.000 2.315 180 Y HA -0.153 4.394 4.550 -0.005 0.000 0.288 180 Y C 1.603 177.486 175.900 -0.028 0.000 1.154 180 Y CA 2.052 60.128 58.100 -0.039 0.000 1.229 180 Y CB -0.057 38.382 38.460 -0.036 0.000 0.980 180 Y HN 0.285 nan 8.280 nan 0.000 0.540 181 K N -1.032 119.383 120.400 0.026 0.000 2.397 181 K HA 0.307 4.625 4.320 -0.004 0.000 0.202 181 K C 1.073 177.642 176.600 -0.052 0.000 1.022 181 K CA 0.522 56.791 56.287 -0.031 0.000 1.141 181 K CB 0.413 32.935 32.500 0.037 0.000 0.857 181 K HN 0.387 nan 8.250 nan 0.000 0.514 182 G N 1.108 109.872 108.800 -0.060 0.000 2.231 182 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.206 182 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.206 182 G C 0.309 175.186 174.900 -0.039 0.000 0.996 182 G CA -0.255 44.809 45.100 -0.060 0.000 0.645 182 G HN 0.379 nan 8.290 nan 0.000 0.498 183 C N 2.728 122.015 119.300 -0.021 0.000 2.523 183 C HA 0.474 4.931 4.460 -0.004 0.000 0.406 183 C C 1.659 176.652 174.990 0.005 0.000 1.449 183 C CA 1.018 60.038 59.018 0.004 0.000 1.588 183 C CB -0.471 27.288 27.740 0.033 0.000 2.514 183 C HN 0.673 nan 8.230 nan 0.000 0.606 184 N N 3.345 122.066 118.700 0.035 0.000 2.181 184 N HA 0.137 4.874 4.740 -0.004 0.000 0.207 184 N C -0.706 174.910 175.510 0.176 0.000 1.182 184 N CA 0.082 53.173 53.050 0.069 0.000 0.893 184 N CB 0.326 38.841 38.487 0.048 0.000 1.032 184 N HN 0.409 nan 8.380 nan 0.000 0.513 185 V N 1.871 121.880 119.914 0.158 0.000 2.398 185 V HA 0.265 4.382 4.120 -0.004 0.000 0.282 185 V C -1.602 174.602 176.094 0.184 0.000 1.014 185 V CA -0.901 61.515 62.300 0.193 0.000 0.838 185 V CB 0.690 32.611 31.823 0.164 0.000 1.018 185 V HN 0.109 nan 8.190 nan 0.000 0.432 186 Y N 5.823 126.144 120.300 0.034 0.000 2.383 186 Y HA 0.609 5.157 4.550 -0.003 0.000 0.344 186 Y C 0.021 175.904 175.900 -0.028 0.000 0.986 186 Y CA -1.179 56.912 58.100 -0.015 0.000 1.175 186 Y CB 0.908 39.357 38.460 -0.019 0.000 1.152 186 Y HN 0.545 nan 8.280 nan 0.000 0.511 187 I N 6.989 127.398 120.570 -0.268 0.000 2.353 187 I HA 0.399 4.567 4.170 -0.004 0.000 0.293 187 I C -0.012 175.863 176.117 -0.403 0.000 0.992 187 I CA -0.592 60.553 61.300 -0.257 0.000 1.268 187 I CB 1.200 39.105 38.000 -0.160 0.000 1.387 187 I HN 0.430 nan 8.210 nan 0.000 0.478 188 R N 7.919 128.260 120.500 -0.265 0.000 2.352 188 R HA 0.447 4.785 4.340 -0.004 0.000 0.304 188 R C -0.721 175.576 176.300 -0.005 0.000 1.104 188 R CA -0.642 55.346 56.100 -0.187 0.000 0.991 188 R CB 0.731 30.916 30.300 -0.193 0.000 1.140 188 R HN 0.732 nan 8.270 nan 0.000 0.540 189 I N 0.293 120.857 120.570 -0.011 0.000 2.441 189 I HA 0.401 4.568 4.170 -0.004 0.000 0.287 189 I C -0.358 175.814 176.117 0.092 0.000 1.049 189 I CA 0.003 61.328 61.300 0.040 0.000 1.381 189 I CB 1.812 39.809 38.000 -0.006 0.000 1.409 189 I HN 0.311 nan 8.210 nan 0.000 0.523 190 S N 3.351 119.130 115.700 0.131 0.000 2.538 190 S HA 0.710 5.177 4.470 -0.004 0.000 0.288 190 S C 0.471 175.152 174.600 0.134 0.000 1.108 190 S CA -0.118 58.169 58.200 0.144 0.000 0.971 190 S CB 1.607 64.933 63.200 0.211 0.000 1.041 190 S HN 0.955 nan 8.310 nan 0.000 0.483 191 G N 2.160 111.101 108.800 0.235 0.000 2.655 191 G HA2 0.151 4.109 3.960 -0.004 0.000 0.217 191 G HA3 0.151 4.109 3.960 -0.004 0.000 0.217 191 G C 0.285 175.440 174.900 0.426 0.000 1.279 191 G CA 0.682 46.065 45.100 0.471 0.000 0.870 191 G HN 1.048 nan 8.290 nan 0.000 0.560 192 Y N -0.316 120.065 120.300 0.137 0.000 2.810 192 Y HA 0.488 5.035 4.550 -0.004 0.000 0.255 192 Y C 0.721 176.593 175.900 -0.047 0.000 0.979 192 Y CA -0.104 58.034 58.100 0.063 0.000 1.106 192 Y CB -0.036 38.481 38.460 0.095 0.000 1.209 192 Y HN 0.145 nan 8.280 nan 0.000 0.646 193 S N 0.008 115.510 115.700 -0.329 0.000 3.613 193 S HA -0.010 4.457 4.470 -0.004 0.000 0.220 193 S C 0.533 174.954 174.600 -0.298 0.000 1.261 193 S CA 0.336 58.163 58.200 -0.622 0.000 1.143 193 S CB -0.673 62.231 63.200 -0.493 0.000 1.315 193 S HN 0.582 nan 8.310 nan 0.000 0.450 194 T N 1.160 115.648 114.554 -0.109 0.000 2.828 194 T HA 0.165 4.512 4.350 -0.004 0.000 0.290 194 T C 0.876 175.638 174.700 0.104 0.000 1.019 194 T CA 0.072 62.215 62.100 0.070 0.000 1.031 194 T CB 0.232 69.322 68.868 0.371 0.000 1.001 194 T HN 0.583 nan 8.240 nan 0.000 0.531 195 Q N -0.435 119.417 119.800 0.087 0.000 2.204 195 Q HA -0.159 4.178 4.340 -0.004 0.000 0.158 195 Q C 0.988 177.046 176.000 0.097 0.000 0.604 195 Q CA 1.773 57.633 55.803 0.095 0.000 1.414 195 Q CB -2.521 26.303 28.738 0.144 0.000 1.448 195 Q HN 0.607 nan 8.270 nan 0.000 0.905 196 V N 1.631 121.600 119.914 0.092 0.000 3.140 196 V HA 0.086 4.203 4.120 -0.004 0.000 0.379 196 V C 1.694 177.851 176.094 0.105 0.000 1.296 196 V CA 0.713 63.075 62.300 0.104 0.000 1.351 196 V CB -0.490 31.399 31.823 0.110 0.000 1.311 196 V HN 0.385 nan 8.190 nan 0.000 0.508 197 N N 1.286 120.029 118.700 0.072 0.000 2.142 197 N HA -0.195 4.542 4.740 -0.004 0.000 0.186 197 N C 1.360 176.954 175.510 0.140 0.000 1.023 197 N CA 2.025 55.123 53.050 0.079 0.000 0.852 197 N CB -0.011 38.484 38.487 0.012 0.000 0.998 197 N HN 0.433 nan 8.380 nan 0.000 0.424 198 D N -0.002 120.457 120.400 0.099 0.000 2.097 198 D HA -0.137 4.501 4.640 -0.004 0.000 0.195 198 D C 1.748 178.111 176.300 0.106 0.000 0.989 198 D CA 1.213 55.265 54.000 0.087 0.000 0.827 198 D CB -0.297 40.538 40.800 0.058 0.000 0.966 198 D HN 0.467 nan 8.370 nan 0.000 0.456 199 Q N -0.864 119.008 119.800 0.120 0.000 2.369 199 Q HA -0.058 4.279 4.340 -0.004 0.000 0.206 199 Q C 1.659 177.743 176.000 0.140 0.000 0.963 199 Q CA 0.382 56.250 55.803 0.109 0.000 0.894 199 Q CB -0.233 28.569 28.738 0.106 0.000 0.965 199 Q HN 0.405 nan 8.270 nan 0.000 0.475 200 W N 0.397 121.693 121.300 -0.006 0.000 2.409 200 W HA -0.010 4.648 4.660 -0.003 0.000 0.299 200 W C 1.366 177.882 176.519 -0.005 0.000 1.203 200 W CA 1.037 58.374 57.345 -0.013 0.000 1.298 200 W CB -0.007 29.442 29.460 -0.019 0.000 1.127 200 W HN 0.051 nan 8.180 nan 0.000 0.528 201 I N -0.022 120.642 120.570 0.156 0.000 2.315 201 I HA -0.269 3.899 4.170 -0.004 0.000 0.248 201 I C 2.287 178.367 176.117 -0.062 0.000 1.117 201 I CA 0.885 62.190 61.300 0.009 0.000 1.404 201 I CB -0.707 37.343 38.000 0.084 0.000 1.071 201 I HN 0.023 nan 8.210 nan 0.000 0.419 202 L N 0.790 122.003 121.223 -0.017 0.000 1.994 202 L HA -0.208 4.129 4.340 -0.004 0.000 0.208 202 L C 2.740 179.578 176.870 -0.053 0.000 1.071 202 L CA 2.648 57.472 54.840 -0.026 0.000 0.745 202 L CB -1.037 41.027 42.059 0.008 0.000 0.892 202 L HN 0.401 nan 8.230 nan 0.000 0.431 203 T N -3.133 111.384 114.554 -0.063 0.000 2.821 203 T HA -0.127 4.220 4.350 -0.004 0.000 0.267 203 T C 1.825 176.458 174.700 -0.111 0.000 1.046 203 T CA 1.215 63.276 62.100 -0.066 0.000 1.139 203 T CB -0.723 68.112 68.868 -0.055 0.000 0.871 203 T HN 0.319 nan 8.240 nan 0.000 0.454 204 N N 1.531 120.093 118.700 -0.229 0.000 2.149 204 N HA -0.024 4.713 4.740 -0.004 0.000 0.188 204 N C 2.090 177.524 175.510 -0.128 0.000 1.019 204 N CA 1.062 53.962 53.050 -0.250 0.000 0.857 204 N CB -0.308 37.895 38.487 -0.473 0.000 0.997 204 N HN 0.542 nan 8.380 nan 0.000 0.426 205 R N 0.268 120.701 120.500 -0.112 0.000 2.073 205 R HA -0.000 4.337 4.340 -0.004 0.000 0.229 205 R C 2.431 178.703 176.300 -0.047 0.000 1.120 205 R CA 1.445 57.501 56.100 -0.073 0.000 0.967 205 R CB -0.271 29.981 30.300 -0.080 0.000 0.862 205 R HN 0.336 nan 8.270 nan 0.000 0.436 206 S N 0.990 116.649 115.700 -0.069 0.000 2.383 206 S HA -0.085 4.383 4.470 -0.004 0.000 0.227 206 S C 1.653 176.176 174.600 -0.129 0.000 1.026 206 S CA 1.009 59.121 58.200 -0.147 0.000 0.981 206 S CB -0.290 62.844 63.200 -0.110 0.000 0.818 206 S HN 0.209 nan 8.310 nan 0.000 0.472 207 N N 2.741 121.435 118.700 -0.011 0.000 2.149 207 N HA 0.030 4.767 4.740 -0.004 0.000 0.188 207 N C 1.895 177.403 175.510 -0.003 0.000 1.019 207 N CA 1.518 54.582 53.050 0.023 0.000 0.857 207 N CB -0.914 37.620 38.487 0.079 0.000 0.997 207 N HN 0.652 nan 8.380 nan 0.000 0.426 208 A N 0.804 123.633 122.820 0.016 0.000 1.840 208 A HA -0.126 4.191 4.320 -0.004 0.000 0.214 208 A C 2.130 179.750 177.584 0.060 0.000 1.198 208 A CA 1.058 53.114 52.037 0.031 0.000 0.608 208 A CB -1.183 17.832 19.000 0.025 0.000 0.839 208 A HN 0.595 nan 8.150 nan 0.000 0.443 209 W N 0.307 121.531 121.300 -0.126 0.000 2.355 209 W HA -0.231 4.423 4.660 -0.009 0.000 0.309 209 W C 1.989 178.493 176.519 -0.025 0.000 1.206 209 W CA 1.977 59.259 57.345 -0.106 0.000 1.284 209 W CB -0.544 28.811 29.460 -0.174 0.000 1.145 209 W HN 0.526 nan 8.180 nan 0.000 0.502 210 H N 0.357 119.276 119.070 -0.251 0.000 2.422 210 H HA -0.113 4.440 4.556 -0.006 0.000 0.298 210 H C 1.420 176.548 175.328 -0.332 0.000 1.098 210 H CA 1.621 57.444 56.048 -0.376 0.000 1.315 210 H CB -0.486 29.185 29.762 -0.152 0.000 1.382 210 H HN 0.304 nan 8.280 nan 0.000 0.523 211 N N -0.098 118.533 118.700 -0.114 0.000 2.171 211 N HA 0.069 4.806 4.740 -0.004 0.000 0.212 211 N C 0.064 175.497 175.510 -0.129 0.000 1.184 211 N CA -0.064 52.918 53.050 -0.114 0.000 0.888 211 N CB 1.391 39.812 38.487 -0.111 0.000 1.038 211 N HN 0.158 nan 8.380 nan 0.000 0.517 212 L N 1.319 122.456 121.223 -0.143 0.000 3.826 212 L HA -0.224 4.114 4.340 -0.004 0.000 0.566 212 L C -0.274 176.539 176.870 -0.095 0.000 1.217 212 L CA 0.529 55.303 54.840 -0.111 0.000 0.823 212 L CB -1.518 40.400 42.059 -0.235 0.000 1.381 212 L HN 0.327 nan 8.230 nan 0.000 0.825 213 M N -1.966 117.618 119.600 -0.027 0.000 2.578 213 M HA 0.559 5.036 4.480 -0.004 0.000 0.276 213 M C -0.950 175.366 176.300 0.027 0.000 1.245 213 M CA -1.037 54.262 55.300 -0.001 0.000 0.871 213 M CB 1.748 34.353 32.600 0.007 0.000 1.722 213 M HN -0.069 nan 8.290 nan 0.000 0.473 214 Y N 0.949 121.317 120.300 0.112 0.000 2.336 214 Y HA 0.497 5.046 4.550 -0.003 0.000 0.331 214 Y C 0.776 176.725 175.900 0.082 0.000 1.211 214 Y CA 0.551 58.707 58.100 0.093 0.000 1.346 214 Y CB 1.120 39.618 38.460 0.063 0.000 1.271 214 Y HN 0.694 nan 8.280 nan 0.000 0.538 215 T N -0.494 114.187 114.554 0.211 0.000 2.824 215 T HA 0.716 5.063 4.350 -0.004 0.000 0.282 215 T C -1.209 173.522 174.700 0.051 0.000 0.993 215 T CA -0.875 61.301 62.100 0.128 0.000 0.967 215 T CB 1.081 69.991 68.868 0.071 0.000 0.960 215 T HN 0.313 nan 8.240 nan 0.000 0.441 216 V N 3.006 122.920 119.914 -0.000 0.000 2.409 216 V HA 0.624 4.741 4.120 -0.004 0.000 0.290 216 V C -0.322 175.733 176.094 -0.065 0.000 1.017 216 V CA -0.656 61.622 62.300 -0.037 0.000 0.841 216 V CB 1.307 33.107 31.823 -0.038 0.000 1.003 216 V HN 1.115 nan 8.190 nan 0.000 0.426 217 S N 3.363 119.028 115.700 -0.059 0.000 2.526 217 S HA 0.837 5.304 4.470 -0.004 0.000 0.293 217 S C -0.851 173.910 174.600 0.268 0.000 1.092 217 S CA -0.710 57.488 58.200 -0.004 0.000 0.980 217 S CB 2.394 65.395 63.200 -0.332 0.000 1.048 217 S HN 0.577 nan 8.310 nan 0.000 0.483 218 V N 2.470 122.613 119.914 0.381 0.000 2.851 218 V HA 0.592 4.709 4.120 -0.004 0.000 0.307 218 V C -1.429 174.792 176.094 0.211 0.000 1.129 218 V CA -0.637 61.854 62.300 0.318 0.000 0.932 218 V CB 2.342 34.230 31.823 0.108 0.000 1.024 218 V HN 0.949 nan 8.190 nan 0.000 0.426 219 N N 3.668 122.354 118.700 -0.022 0.000 2.335 219 N HA 0.641 5.379 4.740 -0.004 0.000 0.304 219 N C -0.993 174.497 175.510 -0.034 0.000 1.135 219 N CA -0.674 52.295 53.050 -0.136 0.000 0.817 219 N CB 1.410 39.589 38.487 -0.513 0.000 1.294 219 N HN 0.596 nan 8.380 nan 0.000 0.497 220 L N 2.088 123.331 121.223 0.033 0.000 2.559 220 L HA 0.093 4.430 4.340 -0.004 0.000 0.282 220 L C 1.008 177.886 176.870 0.014 0.000 1.232 220 L CA 0.704 55.576 54.840 0.053 0.000 0.885 220 L CB 0.337 42.449 42.059 0.089 0.000 1.131 220 L HN 0.855 nan 8.230 nan 0.000 0.498 221 A N 2.967 125.769 122.820 -0.029 0.000 2.085 221 A HA 0.536 4.853 4.320 -0.004 0.000 0.208 221 A C 0.886 178.436 177.584 -0.056 0.000 1.191 221 A CA 0.735 52.765 52.037 -0.011 0.000 0.799 221 A CB -0.152 18.833 19.000 -0.026 0.000 0.877 221 A HN 0.731 nan 8.150 nan 0.000 0.473 229 Y N -0.524 120.046 120.300 0.450 0.000 2.529 229 Y HA 0.394 4.942 4.550 -0.004 0.000 0.319 229 Y C -0.418 175.591 175.900 0.183 0.000 1.063 229 Y CA -0.684 57.574 58.100 0.264 0.000 1.178 229 Y CB -0.174 38.378 38.460 0.154 0.000 1.123 229 Y HN 0.075 nan 8.280 nan 0.000 0.625 230 F N -0.696 119.303 119.950 0.081 0.000 2.825 230 F HA 0.446 4.971 4.527 -0.004 0.000 0.322 230 F C 1.318 177.093 175.800 -0.042 0.000 1.127 230 F CA -0.524 57.498 58.000 0.036 0.000 1.164 230 F CB 0.973 39.998 39.000 0.042 0.000 1.101 230 F HN 0.406 nan 8.300 nan 0.000 0.529 231 G N 0.023 108.865 108.800 0.069 0.000 2.521 231 G HA2 0.699 4.656 3.960 -0.004 0.000 0.323 231 G HA3 0.699 4.656 3.960 -0.004 0.000 0.323 231 G C -0.874 173.962 174.900 -0.106 0.000 1.211 231 G CA -0.115 44.957 45.100 -0.047 0.000 0.979 231 G HN -0.003 nan 8.290 nan 0.000 0.490 232 E N -1.613 118.468 120.200 -0.199 0.000 2.388 232 E HA 0.511 4.858 4.350 -0.004 0.000 0.280 232 E C -1.013 175.607 176.600 0.033 0.000 1.019 232 E CA -0.671 55.657 56.400 -0.120 0.000 0.806 232 E CB 2.175 31.716 29.700 -0.266 0.000 1.246 232 E HN 0.833 nan 8.360 nan 0.000 0.443 233 G N 0.998 109.954 108.800 0.259 0.000 2.719 233 G HA2 0.547 4.504 3.960 -0.004 0.000 0.298 233 G HA3 0.547 4.504 3.960 -0.004 0.000 0.298 233 G C -1.372 173.689 174.900 0.269 0.000 1.433 233 G CA -0.296 44.987 45.100 0.305 0.000 1.034 233 G HN 0.221 nan 8.290 nan 0.000 0.517 234 Q N 1.651 121.570 119.800 0.199 0.000 2.281 234 Q HA 0.503 4.840 4.340 -0.004 0.000 0.263 234 Q C -1.565 174.426 176.000 -0.015 0.000 0.989 234 Q CA -0.646 55.191 55.803 0.056 0.000 0.852 234 Q CB 2.184 30.895 28.738 -0.044 0.000 1.337 234 Q HN 0.559 nan 8.270 nan 0.000 0.418 235 I N 2.876 123.443 120.570 -0.006 0.000 2.406 235 I HA 0.493 4.660 4.170 -0.004 0.000 0.290 235 I C -0.680 175.450 176.117 0.023 0.000 0.999 235 I CA -0.775 60.524 61.300 -0.001 0.000 1.124 235 I CB 1.599 39.588 38.000 -0.018 0.000 1.289 235 I HN 0.581 nan 8.210 nan 0.000 0.441 236 C N 4.564 123.895 119.300 0.052 0.000 2.456 236 C HA 0.418 4.875 4.460 -0.004 0.000 0.325 236 C C 0.465 175.508 174.990 0.088 0.000 1.217 236 C CA -0.712 58.328 59.018 0.036 0.000 1.687 236 C CB 1.196 28.926 27.740 -0.018 0.000 2.270 236 C HN 0.720 nan 8.230 nan 0.000 0.499 237 N N 0.559 119.240 118.700 -0.032 0.000 2.399 237 N HA 0.193 4.930 4.740 -0.004 0.000 0.250 237 N C 0.795 176.058 175.510 -0.411 0.000 1.272 237 N CA -0.530 52.358 53.050 -0.270 0.000 0.928 237 N CB 0.263 38.572 38.487 -0.297 0.000 1.158 237 N HN 0.609 nan 8.380 nan 0.000 0.463 238 F N -0.406 119.184 119.950 -0.600 0.000 2.408 238 F HA 0.015 4.539 4.527 -0.006 0.000 0.300 238 F C 1.386 177.142 175.800 -0.072 0.000 1.090 238 F CA 0.559 58.323 58.000 -0.393 0.000 1.427 238 F CB -0.435 38.264 39.000 -0.500 0.000 1.070 238 F HN 0.443 nan 8.300 nan 0.000 0.549 239 D N -0.476 119.702 120.400 -0.369 0.000 2.339 239 D HA 0.186 4.823 4.640 -0.004 0.000 0.217 239 D C 1.851 178.188 176.300 0.062 0.000 1.050 239 D CA 0.555 54.596 54.000 0.068 0.000 0.856 239 D CB -0.039 40.712 40.800 -0.082 0.000 0.922 239 D HN 0.460 nan 8.370 nan 0.000 0.518 240 G N -0.303 108.490 108.800 -0.011 0.000 2.176 240 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.232 240 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.232 240 G C 0.275 175.114 174.900 -0.102 0.000 0.986 240 G CA 0.208 45.292 45.100 -0.026 0.000 0.643 240 G HN 0.433 nan 8.290 nan 0.000 0.522 241 T N 2.393 116.866 114.554 -0.134 0.000 2.794 241 T HA 0.480 4.828 4.350 -0.004 0.000 0.296 241 T C 0.626 175.281 174.700 -0.076 0.000 0.949 241 T CA 0.508 62.538 62.100 -0.116 0.000 1.101 241 T CB 1.337 70.128 68.868 -0.128 0.000 0.905 241 T HN 0.236 nan 8.240 nan 0.000 0.516 242 T N 4.803 119.323 114.554 -0.057 0.000 2.784 242 T HA 0.147 4.494 4.350 -0.004 0.000 0.291 242 T C 1.457 176.149 174.700 -0.013 0.000 0.942 242 T CA -0.214 61.867 62.100 -0.031 0.000 1.161 242 T CB 0.157 69.010 68.868 -0.026 0.000 0.885 242 T HN 0.422 nan 8.240 nan 0.000 0.534 243 L N 3.361 124.588 121.223 0.006 0.000 2.200 243 L HA 0.215 4.553 4.340 -0.004 0.000 0.200 243 L C 0.419 177.302 176.870 0.021 0.000 1.072 243 L CA 0.382 55.235 54.840 0.021 0.000 0.787 243 L CB 0.093 42.181 42.059 0.050 0.000 0.957 243 L HN 0.381 nan 8.230 nan 0.000 0.459 244 V N -0.485 119.440 119.914 0.019 0.000 2.735 244 V HA 0.508 4.626 4.120 -0.004 0.000 0.310 244 V C -1.046 175.075 176.094 0.044 0.000 1.061 244 V CA -0.620 61.696 62.300 0.027 0.000 0.913 244 V CB 1.843 33.671 31.823 0.009 0.000 1.005 244 V HN 0.116 nan 8.190 nan 0.000 0.428 245 Q N 1.726 121.569 119.800 0.071 0.000 2.263 245 Q HA 0.675 5.012 4.340 -0.004 0.000 0.266 245 Q C -0.324 175.771 176.000 0.157 0.000 1.002 245 Q CA 0.042 55.906 55.803 0.100 0.000 0.790 245 Q CB 1.981 30.764 28.738 0.074 0.000 1.272 245 Q HN 1.041 nan 8.270 nan 0.000 0.435 246 G N 2.312 111.217 108.800 0.174 0.000 2.477 246 G HA2 0.378 4.336 3.960 -0.004 0.000 0.304 246 G HA3 0.378 4.336 3.960 -0.004 0.000 0.304 246 G C -0.412 174.652 174.900 0.273 0.000 1.175 246 G CA -0.223 45.013 45.100 0.225 0.000 0.907 246 G HN 0.731 nan 8.290 nan 0.000 0.509 247 H N -0.181 118.929 119.070 0.067 0.000 3.109 247 H HA 0.296 4.850 4.556 -0.004 0.000 0.190 247 H C 0.537 175.895 175.328 0.051 0.000 1.535 247 H CA -0.581 55.501 56.048 0.057 0.000 1.670 247 H CB 0.937 30.732 29.762 0.054 0.000 1.373 247 H HN 0.240 nan 8.280 nan 0.000 0.920 248 R N 1.185 121.806 120.500 0.203 0.000 2.609 248 R HA 0.206 4.543 4.340 -0.004 0.000 0.326 248 R C -0.564 175.846 176.300 0.184 0.000 1.090 248 R CA -0.193 55.983 56.100 0.128 0.000 1.072 248 R CB -0.050 30.290 30.300 0.066 0.000 1.330 248 R HN 0.401 nan 8.270 nan 0.000 0.572 249 N N 2.171 120.983 118.700 0.187 0.000 2.456 249 N HA 0.281 5.018 4.740 -0.004 0.000 0.288 249 N C -2.646 172.943 175.510 0.131 0.000 1.059 249 N CA -1.670 51.505 53.050 0.209 0.000 0.946 249 N CB 1.726 40.325 38.487 0.187 0.000 1.150 249 N HN -0.152 nan 8.380 nan 0.000 0.479 250 P HA 0.011 nan 4.420 nan 0.000 0.269 250 P C -0.368 176.971 177.300 0.065 0.000 1.215 250 P CA 0.195 63.238 63.100 -0.096 0.000 0.780 250 P CB 0.236 31.809 31.700 -0.212 0.000 0.898 251 W N -1.642 119.685 121.300 0.045 0.000 2.303 251 W HA -0.201 4.456 4.660 -0.004 0.000 0.267 251 W C 0.330 176.895 176.519 0.077 0.000 1.054 251 W CA 0.210 57.595 57.345 0.066 0.000 0.501 251 W CB -1.938 27.555 29.460 0.054 0.000 2.076 251 W HN 0.402 nan 8.180 nan 0.000 1.317 252 E N 1.487 121.824 120.200 0.228 0.000 2.265 252 E HA 0.127 4.474 4.350 -0.004 0.000 0.272 252 E C 0.439 177.122 176.600 0.139 0.000 1.067 252 E CA -0.206 56.296 56.400 0.169 0.000 0.900 252 E CB 0.264 30.042 29.700 0.130 0.000 1.017 252 E HN -0.044 nan 8.360 nan 0.000 0.431 253 I N 5.540 126.193 120.570 0.137 0.000 2.297 253 I HA 0.136 4.303 4.170 -0.004 0.000 0.291 253 I C -0.131 175.996 176.117 0.017 0.000 1.033 253 I CA -0.592 60.754 61.300 0.077 0.000 1.253 253 I CB 0.874 38.947 38.000 0.123 0.000 1.396 253 I HN 0.214 nan 8.210 nan 0.000 0.476 254 V N 6.735 126.639 119.914 -0.017 0.000 2.353 254 V HA 0.280 4.397 4.120 -0.004 0.000 0.264 254 V C 0.783 176.807 176.094 -0.117 0.000 1.049 254 V CA -0.229 62.052 62.300 -0.031 0.000 0.896 254 V CB 1.017 32.849 31.823 0.015 0.000 1.025 254 V HN 0.921 nan 8.190 nan 0.000 0.475 255 T N 1.921 116.379 114.554 -0.161 0.000 2.942 255 T HA 0.948 5.295 4.350 -0.004 0.000 0.289 255 T C -0.094 174.502 174.700 -0.174 0.000 1.044 255 T CA -0.311 61.639 62.100 -0.249 0.000 1.023 255 T CB 2.252 70.837 68.868 -0.472 0.000 1.123 255 T HN 1.078 nan 8.240 nan 0.000 0.512 256 G N 0.181 108.856 108.800 -0.208 0.000 2.519 256 G HA2 0.451 4.409 3.960 -0.004 0.000 0.292 256 G HA3 0.451 4.409 3.960 -0.004 0.000 0.292 256 G C -1.885 172.833 174.900 -0.303 0.000 1.507 256 G CA -0.870 44.115 45.100 -0.192 0.000 0.806 256 G HN 0.847 nan 8.290 nan 0.000 0.523 257 E N 0.302 120.319 120.200 -0.306 0.000 2.200 257 E HA 0.541 4.889 4.350 -0.004 0.000 0.283 257 E C 0.105 176.241 176.600 -0.773 0.000 1.015 257 E CA -0.562 55.528 56.400 -0.517 0.000 0.819 257 E CB 0.708 30.171 29.700 -0.395 0.000 1.081 257 E HN 0.319 nan 8.360 nan 0.000 0.397 258 I N 5.056 124.956 120.570 -1.118 0.000 2.412 258 I HA 0.212 4.379 4.170 -0.004 0.000 0.296 258 I C -0.675 174.764 176.117 -1.129 0.000 0.987 258 I CA -0.782 59.755 61.300 -1.272 0.000 1.180 258 I CB 0.886 37.948 38.000 -1.564 0.000 1.340 258 I HN 0.584 nan 8.210 nan 0.000 0.455 259 Y N 5.923 125.963 120.300 -0.433 0.000 2.863 259 Y HA 0.335 4.882 4.550 -0.004 0.000 0.348 259 Y C -1.780 174.187 175.900 0.111 0.000 1.028 259 Y CA -1.924 56.142 58.100 -0.057 0.000 1.213 259 Y CB 0.645 39.157 38.460 0.087 0.000 1.120 259 Y HN 0.420 nan 8.280 nan 0.000 0.598 260 P HA -0.192 nan 4.420 nan 0.000 0.218 260 P C 1.635 178.994 177.300 0.097 0.000 1.148 260 P CA 1.249 64.457 63.100 0.180 0.000 0.822 260 P CB 0.510 32.290 31.700 0.134 0.000 0.784 261 K N -0.346 120.103 120.400 0.081 0.000 2.097 261 K HA -0.054 4.263 4.320 -0.004 0.000 0.206 261 K C 2.021 178.575 176.600 -0.077 0.000 1.049 261 K CA 1.430 57.720 56.287 0.006 0.000 0.933 261 K CB -0.791 31.728 32.500 0.032 0.000 0.717 261 K HN 0.015 nan 8.250 nan 0.000 0.442 262 M N -0.418 119.155 119.600 -0.045 0.000 2.159 262 M HA -0.108 4.370 4.480 -0.004 0.000 0.263 262 M C 2.185 178.019 176.300 -0.777 0.000 1.063 262 M CA 1.594 56.751 55.300 -0.238 0.000 1.110 262 M CB -0.381 32.225 32.600 0.010 0.000 1.374 262 M HN 0.307 nan 8.290 nan 0.000 0.411 263 A N 0.445 122.880 122.820 -0.641 0.000 1.930 263 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 263 A C 1.659 178.921 177.584 -0.538 0.000 1.175 263 A CA 1.753 53.309 52.037 -0.801 0.000 0.627 263 A CB -0.545 18.282 19.000 -0.287 0.000 0.815 263 A HN 0.371 nan 8.150 nan 0.000 0.443 264 D N 0.331 120.541 120.400 -0.316 0.000 2.117 264 D HA -0.117 4.520 4.640 -0.004 0.000 0.198 264 D C 1.539 177.678 176.300 -0.269 0.000 0.982 264 D CA 1.197 55.056 54.000 -0.234 0.000 0.828 264 D CB -0.448 40.271 40.800 -0.136 0.000 0.967 264 D HN 0.331 nan 8.370 nan 0.000 0.464 265 N N 0.798 119.328 118.700 -0.285 0.000 2.166 265 N HA -0.084 4.654 4.740 -0.004 0.000 0.186 265 N C 1.689 176.992 175.510 -0.344 0.000 1.019 265 N CA 1.147 54.053 53.050 -0.241 0.000 0.856 265 N CB -0.359 38.028 38.487 -0.167 0.000 0.993 265 N HN 0.135 nan 8.380 nan 0.000 0.426 266 A N 1.253 123.676 122.820 -0.661 0.000 1.902 266 A HA -0.096 4.221 4.320 -0.004 0.000 0.217 266 A C 2.220 179.386 177.584 -0.696 0.000 1.181 266 A CA 1.190 52.537 52.037 -1.150 0.000 0.623 266 A CB -0.384 17.632 19.000 -1.640 0.000 0.818 266 A HN 0.226 nan 8.150 nan 0.000 0.443 267 R N -0.732 119.489 120.500 -0.465 0.000 2.115 267 R HA 0.035 4.372 4.340 -0.004 0.000 0.230 267 R C 1.873 178.064 176.300 -0.181 0.000 1.111 267 R CA 1.277 57.220 56.100 -0.261 0.000 0.976 267 R CB -0.328 29.843 30.300 -0.215 0.000 0.870 267 R HN 0.509 nan 8.270 nan 0.000 0.445 268 L N -0.930 120.185 121.223 -0.179 0.000 2.168 268 L HA 0.013 4.351 4.340 -0.004 0.000 0.203 268 L C 2.049 178.870 176.870 -0.082 0.000 1.078 268 L CA 0.871 55.632 54.840 -0.133 0.000 0.780 268 L CB -0.032 41.957 42.059 -0.117 0.000 0.939 268 L HN 0.066 nan 8.230 nan 0.000 0.451 269 S N -1.840 113.849 115.700 -0.019 0.000 2.427 269 S HA 0.006 4.474 4.470 -0.004 0.000 0.224 269 S C 0.147 174.883 174.600 0.228 0.000 1.047 269 S CA -0.106 58.151 58.200 0.095 0.000 0.953 269 S CB -0.054 63.234 63.200 0.147 0.000 0.824 269 S HN 0.180 nan 8.310 nan 0.000 0.502 270 W N 1.900 123.179 121.300 -0.034 0.000 2.170 270 W HA 0.468 5.128 4.660 -0.000 0.000 0.342 270 W C 1.388 177.907 176.519 0.000 0.000 1.294 270 W CA -0.392 56.957 57.345 0.007 0.000 1.246 270 W CB -0.253 29.232 29.460 0.041 0.000 1.156 270 W HN 0.242 nan 8.180 nan 0.000 0.572 271 G N 0.894 109.821 108.800 0.212 0.000 2.834 271 G HA2 -0.022 3.936 3.960 -0.004 0.000 0.204 271 G HA3 -0.022 3.936 3.960 -0.004 0.000 0.204 271 G C 1.186 176.201 174.900 0.191 0.000 1.176 271 G CA -0.122 45.085 45.100 0.178 0.000 0.818 271 G HN 0.396 nan 8.290 nan 0.000 0.638 272 L N 0.567 121.858 121.223 0.113 0.000 2.046 272 L HA 0.022 4.360 4.340 -0.004 0.000 0.208 272 L C 2.219 179.182 176.870 0.154 0.000 1.077 272 L CA 1.254 56.150 54.840 0.093 0.000 0.747 272 L CB -0.143 41.927 42.059 0.019 0.000 0.896 272 L HN 0.180 nan 8.230 nan 0.000 0.432 273 E N -1.092 119.238 120.200 0.215 0.000 2.465 273 E HA 0.026 4.373 4.350 -0.004 0.000 0.195 273 E C 0.288 177.077 176.600 0.315 0.000 1.028 273 E CA -0.140 56.474 56.400 0.356 0.000 0.899 273 E CB -0.027 29.997 29.700 0.540 0.000 1.032 273 E HN 0.134 nan 8.360 nan 0.000 0.468 274 N N 1.284 120.156 118.700 0.285 0.000 3.050 274 N HA 0.058 4.795 4.740 -0.004 0.000 0.289 274 N C -0.246 175.356 175.510 0.153 0.000 1.209 274 N CA 0.081 53.257 53.050 0.209 0.000 1.154 274 N CB -0.126 38.490 38.487 0.215 0.000 1.444 274 N HN 0.233 nan 8.380 nan 0.000 0.529 275 N N 0.921 119.631 118.700 0.017 0.000 2.270 275 N HA -0.054 4.683 4.740 -0.004 0.000 0.181 275 N C 1.770 177.293 175.510 0.022 0.000 1.016 275 N CA 0.495 53.541 53.050 -0.007 0.000 0.870 275 N CB 0.363 38.761 38.487 -0.148 0.000 0.979 275 N HN 0.444 nan 8.380 nan 0.000 0.431 276 I N -0.155 120.422 120.570 0.011 0.000 2.361 276 I HA -0.281 3.887 4.170 -0.004 0.000 0.251 276 I C 1.854 178.062 176.117 0.152 0.000 1.133 276 I CA 1.114 62.442 61.300 0.047 0.000 1.413 276 I CB 0.037 38.046 38.000 0.015 0.000 1.073 276 I HN 0.187 nan 8.210 nan 0.000 0.424 277 Y N 1.653 122.002 120.300 0.082 0.000 2.206 277 Y HA -0.171 4.374 4.550 -0.007 0.000 0.292 277 Y C 2.305 178.362 175.900 0.261 0.000 1.123 277 Y CA 1.559 59.758 58.100 0.165 0.000 1.142 277 Y CB -0.382 38.135 38.460 0.094 0.000 1.006 277 Y HN 0.195 nan 8.280 nan 0.000 0.518 278 N N 0.789 119.639 118.700 0.251 0.000 2.258 278 N HA -0.199 4.538 4.740 -0.004 0.000 0.187 278 N C 1.861 177.394 175.510 0.038 0.000 1.012 278 N CA 1.416 54.564 53.050 0.164 0.000 0.870 278 N CB -0.618 37.964 38.487 0.159 0.000 0.977 278 N HN 0.423 nan 8.380 nan 0.000 0.434 279 L N 0.760 121.992 121.223 0.015 0.000 2.012 279 L HA -0.037 4.300 4.340 -0.004 0.000 0.210 279 L C 1.847 178.663 176.870 -0.090 0.000 1.073 279 L CA 1.925 56.746 54.840 -0.032 0.000 0.748 279 L CB -0.895 41.145 42.059 -0.032 0.000 0.891 279 L HN 0.135 nan 8.230 nan 0.000 0.431 280 G N -3.151 105.557 108.800 -0.152 0.000 3.088 280 G HA2 0.023 3.980 3.960 -0.004 0.000 0.217 280 G HA3 0.023 3.980 3.960 -0.004 0.000 0.217 280 G C -0.436 174.050 174.900 -0.689 0.000 1.159 280 G CA 0.103 44.993 45.100 -0.350 0.000 0.760 280 G HN 0.617 nan 8.290 nan 0.000 0.550 281 H N -0.111 118.845 119.070 -0.191 0.000 2.514 281 H HA 0.316 4.869 4.556 -0.006 0.000 0.226 281 H C -0.204 175.102 175.328 -0.037 0.000 1.421 281 H CA -0.799 55.141 56.048 -0.180 0.000 1.394 281 H CB 0.274 29.756 29.762 -0.467 0.000 1.701 281 H HN 0.083 nan 8.280 nan 0.000 0.515 282 R N 0.646 121.143 120.500 -0.005 0.000 2.401 282 R HA 0.387 4.725 4.340 -0.004 0.000 0.299 282 R C 0.699 176.985 176.300 -0.022 0.000 1.064 282 R CA 0.322 56.413 56.100 -0.014 0.000 1.000 282 R CB 0.529 30.806 30.300 -0.038 0.000 0.973 282 R HN 0.706 nan 8.270 nan 0.000 0.438 283 G N 3.100 111.850 108.800 -0.083 0.000 2.359 283 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.298 283 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.298 283 G C 0.167 175.031 174.900 -0.061 0.000 1.030 283 G CA 0.597 45.623 45.100 -0.123 0.000 1.149 283 G HN 0.894 nan 8.290 nan 0.000 0.512 284 Y N -2.052 118.282 120.300 0.057 0.000 2.578 284 Y HA 0.385 4.937 4.550 0.004 0.000 0.297 284 Y C 1.783 177.712 175.900 0.049 0.000 1.176 284 Y CA 0.463 58.602 58.100 0.064 0.000 1.315 284 Y CB -0.329 38.211 38.460 0.133 0.000 1.031 284 Y HN 0.184 nan 8.280 nan 0.000 0.524 285 V N 0.310 120.255 119.914 0.051 0.000 2.500 285 V HA -0.007 4.111 4.120 -0.004 0.000 0.243 285 V C 2.549 178.672 176.094 0.048 0.000 1.039 285 V CA 1.424 63.769 62.300 0.075 0.000 1.053 285 V CB -0.761 31.053 31.823 -0.015 0.000 0.695 285 V HN 0.513 nan 8.190 nan 0.000 0.463 286 A N -0.541 122.286 122.820 0.012 0.000 1.935 286 A HA 0.029 4.346 4.320 -0.004 0.000 0.214 286 A C 1.452 179.048 177.584 0.020 0.000 1.178 286 A CA 0.803 52.846 52.037 0.010 0.000 0.640 286 A CB 0.019 19.014 19.000 -0.008 0.000 0.825 286 A HN 0.386 nan 8.150 nan 0.000 0.447 287 K N 0.830 121.245 120.400 0.026 0.000 2.358 287 K HA 0.413 4.730 4.320 -0.004 0.000 0.260 287 K C -3.129 173.503 176.600 0.053 0.000 0.956 287 K CA -2.557 53.744 56.287 0.023 0.000 0.834 287 K CB 1.476 33.973 32.500 -0.005 0.000 1.102 287 K HN -0.055 nan 8.250 nan 0.000 0.431 288 P HA 0.015 nan 4.420 nan 0.000 0.263 288 P C 0.388 177.728 177.300 0.067 0.000 1.195 288 P CA 0.859 64.001 63.100 0.070 0.000 0.762 288 P CB 0.673 32.404 31.700 0.050 0.000 0.799 289 G N 2.526 111.393 108.800 0.110 0.000 2.184 289 G HA2 -0.043 3.914 3.960 -0.004 0.000 0.264 289 G HA3 -0.043 3.914 3.960 -0.004 0.000 0.264 289 G C 0.576 175.547 174.900 0.120 0.000 0.975 289 G CA 0.331 45.509 45.100 0.130 0.000 0.642 289 G HN 1.032 nan 8.290 nan 0.000 0.536 290 G N -0.834 108.019 108.800 0.089 0.000 2.819 290 G HA2 0.258 4.216 3.960 -0.004 0.000 0.682 290 G HA3 0.258 4.216 3.960 -0.004 0.000 0.682 290 G C -0.371 174.393 174.900 -0.227 0.000 1.481 290 G CA 0.765 45.880 45.100 0.025 0.000 0.904 290 G HN 1.675 nan 8.290 nan 0.000 0.563 291 E N -0.058 120.042 120.200 -0.167 0.000 2.217 291 E HA 0.463 4.810 4.350 -0.004 0.000 0.279 291 E C 1.278 177.744 176.600 -0.223 0.000 1.068 291 E CA 0.116 56.397 56.400 -0.198 0.000 0.882 291 E CB 0.151 29.796 29.700 -0.093 0.000 1.039 291 E HN 0.563 nan 8.360 nan 0.000 0.418 292 H N 1.890 120.906 119.070 -0.089 0.000 2.428 292 H HA 0.009 4.563 4.556 -0.002 0.000 0.296 292 H C 0.055 175.303 175.328 -0.132 0.000 1.062 292 H CA 0.814 56.767 56.048 -0.158 0.000 1.350 292 H CB 0.287 29.974 29.762 -0.125 0.000 1.403 292 H HN 0.450 nan 8.280 nan 0.000 0.533 293 D N 0.095 120.504 120.400 0.014 0.000 2.348 293 D HA 0.142 4.779 4.640 -0.004 0.000 0.253 293 D C 0.847 177.123 176.300 -0.040 0.000 1.161 293 D CA 0.172 54.161 54.000 -0.018 0.000 0.876 293 D CB 1.116 41.909 40.800 -0.012 0.000 1.160 293 D HN 0.283 nan 8.370 nan 0.000 0.459 294 A N 3.183 125.972 122.820 -0.051 0.000 2.067 294 A HA 0.317 4.635 4.320 -0.004 0.000 0.217 294 A C 1.711 179.278 177.584 -0.029 0.000 1.156 294 A CA 0.791 52.799 52.037 -0.048 0.000 0.683 294 A CB -0.597 18.366 19.000 -0.063 0.000 0.808 294 A HN 1.133 nan 8.150 nan 0.000 0.455 295 G N -1.060 107.723 108.800 -0.027 0.000 2.198 295 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.257 295 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.257 295 G C -0.164 174.736 174.900 0.000 0.000 1.042 295 G CA 0.380 45.472 45.100 -0.013 0.000 0.791 295 G HN 0.562 nan 8.290 nan 0.000 0.502 296 L N 0.622 121.839 121.223 -0.010 0.000 2.319 296 L HA 0.454 4.791 4.340 -0.004 0.000 0.281 296 L C 1.880 178.749 176.870 -0.001 0.000 1.005 296 L CA -0.407 54.447 54.840 0.024 0.000 0.828 296 L CB 1.457 43.541 42.059 0.042 0.000 1.227 296 L HN 0.313 nan 8.230 nan 0.000 0.415 297 T N -1.162 113.418 114.554 0.044 0.000 2.788 297 T HA -0.276 4.072 4.350 -0.004 0.000 0.268 297 T C 1.673 176.397 174.700 0.040 0.000 1.044 297 T CA 1.760 63.876 62.100 0.027 0.000 1.139 297 T CB -0.495 68.390 68.868 0.028 0.000 0.867 297 T HN 0.674 nan 8.240 nan 0.000 0.454 298 Y N 1.894 122.195 120.300 0.002 0.000 2.293 298 Y HA 0.117 4.664 4.550 -0.006 0.000 0.291 298 Y C 2.040 178.004 175.900 0.107 0.000 1.137 298 Y CA 0.193 58.324 58.100 0.052 0.000 1.202 298 Y CB -0.530 37.985 38.460 0.093 0.000 0.990 298 Y HN 0.076 nan 8.280 nan 0.000 0.537 299 I N 1.456 121.611 120.570 -0.692 0.000 2.179 299 I HA -0.251 3.916 4.170 -0.004 0.000 0.242 299 I C 2.099 178.069 176.117 -0.245 0.000 1.088 299 I CA 1.642 62.581 61.300 -0.602 0.000 1.357 299 I CB -1.054 36.666 38.000 -0.466 0.000 1.051 299 I HN 0.339 nan 8.210 nan 0.000 0.409 300 K N 0.468 120.780 120.400 -0.147 0.000 2.103 300 K HA -0.141 4.176 4.320 -0.004 0.000 0.204 300 K C 1.699 178.281 176.600 -0.031 0.000 1.052 300 K CA 1.216 57.458 56.287 -0.075 0.000 0.945 300 K CB -0.090 32.378 32.500 -0.053 0.000 0.722 300 K HN 0.228 nan 8.250 nan 0.000 0.443 301 D N 0.856 121.256 120.400 0.000 0.000 2.117 301 D HA -0.126 4.511 4.640 -0.004 0.000 0.198 301 D C 1.720 178.082 176.300 0.104 0.000 0.982 301 D CA 0.758 54.788 54.000 0.050 0.000 0.828 301 D CB -0.138 40.693 40.800 0.053 0.000 0.967 301 D HN -0.022 nan 8.370 nan 0.000 0.464 302 L N 0.577 121.884 121.223 0.140 0.000 2.141 302 L HA 0.038 4.376 4.340 -0.004 0.000 0.209 302 L C 2.005 178.896 176.870 0.034 0.000 1.094 302 L CA 1.194 56.114 54.840 0.134 0.000 0.763 302 L CB -0.606 41.526 42.059 0.121 0.000 0.908 302 L HN -0.036 nan 8.230 nan 0.000 0.437 303 A N -0.829 121.984 122.820 -0.012 0.000 1.930 303 A HA 0.018 4.336 4.320 -0.004 0.000 0.217 303 A C 2.321 179.901 177.584 -0.007 0.000 1.175 303 A CA 1.370 53.391 52.037 -0.027 0.000 0.627 303 A CB -0.826 18.142 19.000 -0.055 0.000 0.815 303 A HN 0.469 nan 8.150 nan 0.000 0.443 304 A N -1.978 120.845 122.820 0.004 0.000 2.123 304 A HA 0.408 4.725 4.320 -0.004 0.000 0.214 304 A C 1.789 179.387 177.584 0.024 0.000 1.152 304 A CA 1.266 53.309 52.037 0.010 0.000 0.728 304 A CB -0.729 18.275 19.000 0.007 0.000 0.814 304 A HN 1.875 nan 8.150 nan 0.000 0.464 305 G N 0.133 108.958 108.800 0.043 0.000 2.132 305 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.228 305 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.228 305 G C 0.441 175.385 174.900 0.072 0.000 1.000 305 G CA 0.546 45.680 45.100 0.057 0.000 0.693 305 G HN 0.899 nan 8.290 nan 0.000 0.515 306 K N -0.439 120.008 120.400 0.078 0.000 2.498 306 K HA 0.341 4.658 4.320 -0.004 0.000 0.207 306 K C 0.424 177.075 176.600 0.084 0.000 1.033 306 K CA -0.923 55.401 56.287 0.062 0.000 1.138 306 K CB 0.441 32.956 32.500 0.026 0.000 0.860 306 K HN 0.321 nan 8.250 nan 0.000 0.490 307 Y N 3.132 123.440 120.300 0.013 0.000 2.770 307 Y HA -0.056 4.491 4.550 -0.005 0.000 0.342 307 Y C -0.507 175.384 175.900 -0.015 0.000 1.221 307 Y CA 0.747 58.861 58.100 0.023 0.000 1.560 307 Y CB 0.341 38.840 38.460 0.065 0.000 1.213 307 Y HN 0.119 nan 8.280 nan 0.000 0.525 308 K N 7.079 127.276 120.400 -0.338 0.000 2.535 308 K HA 0.423 4.740 4.320 -0.004 0.000 0.250 308 K C -1.716 174.588 176.600 -0.493 0.000 0.948 308 K CA -0.694 55.415 56.287 -0.297 0.000 0.796 308 K CB 1.054 33.458 32.500 -0.160 0.000 1.216 308 K HN 0.700 nan 8.250 nan 0.000 0.432 309 L N 5.456 126.349 121.223 -0.550 0.000 2.375 309 L HA 0.329 4.667 4.340 -0.004 0.000 0.271 309 L C -1.578 174.882 176.870 -0.683 0.000 1.107 309 L CA -2.027 52.310 54.840 -0.839 0.000 0.806 309 L CB 1.044 42.342 42.059 -1.268 0.000 1.146 309 L HN 0.567 nan 8.230 nan 0.000 0.447 310 P HA -0.141 nan 4.420 nan 0.000 0.222 310 P C 0.372 177.674 177.300 0.004 0.000 1.147 310 P CA 1.114 64.107 63.100 -0.179 0.000 0.790 310 P CB 0.008 31.720 31.700 0.019 0.000 0.780 311 W N -1.427 119.905 121.300 0.053 0.000 3.102 311 W HA 0.443 5.100 4.660 -0.005 0.000 0.401 311 W C 0.976 177.552 176.519 0.095 0.000 1.070 311 W CA -0.489 56.923 57.345 0.112 0.000 1.921 311 W CB -1.036 28.477 29.460 0.088 0.000 1.118 311 W HN -0.131 nan 8.180 nan 0.000 0.647 312 E N 1.265 121.420 120.200 -0.076 0.000 2.150 312 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 312 E C 1.057 177.655 176.600 -0.004 0.000 0.985 312 E CA 1.563 57.935 56.400 -0.047 0.000 0.814 312 E CB 0.019 29.645 29.700 -0.124 0.000 0.752 312 E HN 0.270 nan 8.360 nan 0.000 0.466 313 D N 0.021 120.371 120.400 -0.084 0.000 2.178 313 D HA -0.120 4.517 4.640 -0.004 0.000 0.201 313 D C 1.326 177.464 176.300 -0.271 0.000 0.980 313 D CA 1.056 54.917 54.000 -0.231 0.000 0.842 313 D CB -0.144 40.417 40.800 -0.399 0.000 0.948 313 D HN 0.357 nan 8.370 nan 0.000 0.472 314 H N -0.918 118.210 119.070 0.096 0.000 2.529 314 H HA 0.244 4.797 4.556 -0.004 0.000 0.277 314 H C 0.623 176.012 175.328 0.102 0.000 1.004 314 H CA -0.123 55.980 56.048 0.092 0.000 1.167 314 H CB 0.261 30.081 29.762 0.097 0.000 1.445 314 H HN 0.146 nan 8.280 nan 0.000 0.554 315 M N 0.840 120.553 119.600 0.189 0.000 2.233 315 M HA 0.055 4.532 4.480 -0.004 0.000 0.350 315 M C 1.204 177.568 176.300 0.108 0.000 1.176 315 M CA 0.329 55.731 55.300 0.171 0.000 1.150 315 M CB 1.422 34.135 32.600 0.188 0.000 1.530 315 M HN 0.012 nan 8.290 nan 0.000 0.459 316 K N 2.128 122.584 120.400 0.093 0.000 2.166 316 K HA 0.228 4.545 4.320 -0.004 0.000 0.201 316 K C 0.006 176.635 176.600 0.048 0.000 1.052 316 K CA 0.843 57.166 56.287 0.060 0.000 0.969 316 K CB 0.327 32.855 32.500 0.047 0.000 0.761 316 K HN 0.544 nan 8.250 nan 0.000 0.459 317 I N 1.743 122.349 120.570 0.060 0.000 2.371 317 I HA 0.144 4.311 4.170 -0.004 0.000 0.282 317 I C 0.180 176.336 176.117 0.065 0.000 1.031 317 I CA -0.102 61.229 61.300 0.053 0.000 1.180 317 I CB 1.251 39.281 38.000 0.050 0.000 1.336 317 I HN -0.046 nan 8.210 nan 0.000 0.467 318 K N 3.728 124.160 120.400 0.053 0.000 2.483 318 K HA 0.187 4.504 4.320 -0.004 0.000 0.206 318 K C -0.766 175.859 176.600 0.043 0.000 1.086 318 K CA -0.118 56.201 56.287 0.053 0.000 1.052 318 K CB 0.686 33.214 32.500 0.046 0.000 0.904 318 K HN 0.719 nan 8.250 nan 0.000 0.557 319 D N -2.304 118.121 120.400 0.042 0.000 2.752 319 D HA 0.229 4.867 4.640 -0.004 0.000 0.313 319 D C 0.209 176.552 176.300 0.071 0.000 1.225 319 D CA -0.843 53.182 54.000 0.042 0.000 0.976 319 D CB 0.566 41.379 40.800 0.022 0.000 1.443 319 D HN -0.129 nan 8.370 nan 0.000 0.515 320 G N -1.210 107.649 108.800 0.099 0.000 3.936 320 G HA2 0.256 4.213 3.960 -0.004 0.000 0.296 320 G HA3 0.256 4.213 3.960 -0.004 0.000 0.296 320 G C 0.753 175.781 174.900 0.213 0.000 1.121 320 G CA 0.210 45.442 45.100 0.219 0.000 0.899 320 G HN 0.459 nan 8.290 nan 0.000 0.542 321 S N -0.037 115.707 115.700 0.074 0.000 2.428 321 S HA -0.064 4.404 4.470 -0.004 0.000 0.230 321 S C 2.173 176.741 174.600 -0.052 0.000 1.014 321 S CA 0.539 58.740 58.200 0.001 0.000 0.957 321 S CB -0.183 63.001 63.200 -0.026 0.000 0.784 321 S HN 0.370 nan 8.310 nan 0.000 0.499 322 I N -0.231 120.293 120.570 -0.078 0.000 2.423 322 I HA -0.151 4.016 4.170 -0.004 0.000 0.254 322 I C 0.981 176.846 176.117 -0.420 0.000 1.151 322 I CA 1.365 62.510 61.300 -0.258 0.000 1.421 322 I CB -0.008 37.793 38.000 -0.331 0.000 1.079 322 I HN 0.276 nan 8.210 nan 0.000 0.431 323 Y N 0.424 120.686 120.300 -0.063 0.000 2.555 323 Y HA 0.392 4.939 4.550 -0.004 0.000 0.259 323 Y C 1.522 177.183 175.900 -0.398 0.000 1.179 323 Y CA 0.259 58.261 58.100 -0.163 0.000 1.230 323 Y CB 0.691 39.124 38.460 -0.045 0.000 1.146 323 Y HN 0.257 nan 8.280 nan 0.000 0.526 324 G N -1.180 107.501 108.800 -0.199 0.000 2.194 324 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.236 324 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.236 324 G C -0.149 174.593 174.900 -0.263 0.000 0.987 324 G CA -0.470 44.478 45.100 -0.252 0.000 0.635 324 G HN 0.236 nan 8.290 nan 0.000 0.520 325 Y N 2.449 122.724 120.300 -0.042 0.000 2.397 325 Y HA 0.451 4.998 4.550 -0.004 0.000 0.335 325 Y C -1.100 174.613 175.900 -0.311 0.000 1.213 325 Y CA -1.669 56.323 58.100 -0.180 0.000 1.391 325 Y CB 0.192 38.590 38.460 -0.104 0.000 1.293 325 Y HN 0.044 nan 8.280 nan 0.000 0.557 326 P HA 0.027 nan 4.420 nan 0.000 0.272 326 P C 0.373 177.484 177.300 -0.315 0.000 1.230 326 P CA -0.125 62.760 63.100 -0.358 0.000 0.788 326 P CB 0.886 32.316 31.700 -0.449 0.000 0.949 327 T N -4.425 110.031 114.554 -0.162 0.000 3.069 327 T HA 0.008 4.355 4.350 -0.004 0.000 0.252 327 T C 1.304 175.972 174.700 -0.052 0.000 1.053 327 T CA 0.696 62.745 62.100 -0.085 0.000 0.964 327 T CB -1.036 67.804 68.868 -0.046 0.000 1.005 327 T HN 0.476 nan 8.240 nan 0.000 0.532 328 T N -1.252 113.264 114.554 -0.063 0.000 3.014 328 T HA 0.491 4.838 4.350 -0.004 0.000 0.263 328 T C 1.499 176.226 174.700 0.045 0.000 1.078 328 T CA 0.519 62.614 62.100 -0.008 0.000 1.135 328 T CB -0.563 68.301 68.868 -0.007 0.000 0.895 328 T HN 1.105 nan 8.240 nan 0.000 0.480 329 G N 0.219 109.072 108.800 0.089 0.000 2.500 329 G HA2 0.389 4.346 3.960 -0.004 0.000 0.209 329 G HA3 0.389 4.346 3.960 -0.004 0.000 0.209 329 G C 0.313 175.394 174.900 0.302 0.000 1.283 329 G CA -0.218 45.014 45.100 0.219 0.000 0.960 329 G HN 1.810 nan 8.290 nan 0.000 0.528 330 G N -0.732 108.210 108.800 0.236 0.000 2.698 330 G HA2 0.218 4.176 3.960 -0.004 0.000 0.233 330 G HA3 0.218 4.176 3.960 -0.004 0.000 0.233 330 G C 0.077 175.050 174.900 0.121 0.000 1.352 330 G CA 1.117 46.314 45.100 0.162 0.000 0.879 330 G HN 2.104 nan 8.290 nan 0.000 0.567 331 R N 0.337 120.858 120.500 0.034 0.000 2.298 331 R HA 0.664 5.002 4.340 -0.004 0.000 0.310 331 R C -0.021 176.310 176.300 0.052 0.000 1.068 331 R CA 0.098 56.147 56.100 -0.084 0.000 0.957 331 R CB -0.349 29.906 30.300 -0.076 0.000 1.003 331 R HN 1.085 nan 8.270 nan 0.000 0.454 332 F N 0.482 120.435 119.950 0.005 0.000 2.685 332 F HA 0.688 5.212 4.527 -0.004 0.000 0.315 332 F C 0.842 176.664 175.800 0.036 0.000 1.126 332 F CA -0.884 57.131 58.000 0.025 0.000 0.950 332 F CB 1.117 40.143 39.000 0.044 0.000 1.360 332 F HN 0.535 nan 8.300 nan 0.000 0.469 333 G N 0.291 109.297 108.800 0.345 0.000 2.176 333 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.253 333 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.253 333 G C 0.246 175.217 174.900 0.118 0.000 0.979 333 G CA 0.139 45.385 45.100 0.243 0.000 0.641 333 G HN 0.986 nan 8.290 nan 0.000 0.530 334 K N 0.000 120.451 120.400 0.085 0.000 2.780 334 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 334 K CA 0.000 56.321 56.287 0.056 0.000 0.838 334 K CB 0.000 32.524 32.500 0.040 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543