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 1z2p_1_X DATA FIRST_RESID 5 DATA SEQUENCE QTVSLFIWLP ESKQKTLFIS TKNHTQFELN NIIFDVTLST ELPDKEPNAI DATA SEQUENCE ITKRTHPVGK MADEMRKYEK DHPKVLFLES SAIHDMMSSR EEINALLIKN DATA SEQUENCE NIPIPNSFSV KSKEEVIQLL QSKQLILPFI VKPENAQGTF NAHQMKIVLE DATA SEQUENCE QEGIDDIHFP CLCQHYINHN NKIVKVFCIG NTLKWQTRTS LPNVHRCGIK DATA SEQUENCE SVDFNNQHLE DILSWPEGVI DKQDIIENSA NRFGSKILED PILLNLTSEA DATA SEQUENCE EMRDLAYKVR CALGVQLCGI DFIKENEQGN PLVVDVNVFP SYGGKVDFDW DATA SEQUENCE FVEKVALCYT E 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.890 176.000 -0.183 0.000 1.003 5 Q CA 0.000 55.737 55.803 -0.109 0.000 1.022 5 Q CB 0.000 28.681 28.738 -0.096 0.000 1.108 6 T N 0.613 115.057 114.554 -0.183 0.000 2.829 6 T HA 0.743 5.114 4.350 0.035 0.000 0.280 6 T C -0.491 174.040 174.700 -0.282 0.000 0.999 6 T CA -0.552 61.400 62.100 -0.247 0.000 0.983 6 T CB 1.664 70.435 68.868 -0.161 0.000 0.968 6 T HN 0.266 nan 8.240 nan 0.000 0.446 7 V N 2.936 122.590 119.914 -0.434 0.000 2.588 7 V HA 0.592 4.732 4.120 0.035 0.000 0.304 7 V C -0.131 175.797 176.094 -0.277 0.000 1.042 7 V CA -0.984 61.078 62.300 -0.396 0.000 0.877 7 V CB 2.173 33.624 31.823 -0.619 0.000 0.996 7 V HN 1.062 nan 8.190 nan 0.000 0.425 8 S N 5.832 121.426 115.700 -0.176 0.000 2.442 8 S HA 0.810 5.301 4.470 0.035 0.000 0.297 8 S C -0.843 173.711 174.600 -0.076 0.000 1.131 8 S CA -0.680 57.468 58.200 -0.086 0.000 1.092 8 S CB 0.873 64.056 63.200 -0.029 0.000 0.998 8 S HN 0.514 nan 8.310 nan 0.000 0.478 9 L N 3.485 124.692 121.223 -0.027 0.000 2.322 9 L HA 0.605 4.966 4.340 0.035 0.000 0.281 9 L C -0.977 175.953 176.870 0.101 0.000 1.014 9 L CA -0.755 54.084 54.840 -0.002 0.000 0.815 9 L CB 1.374 43.409 42.059 -0.041 0.000 1.247 9 L HN 0.738 nan 8.230 nan 0.000 0.421 10 F N 4.394 124.323 119.950 -0.036 0.000 2.427 10 F HA 0.552 5.100 4.527 0.034 0.000 0.348 10 F C -0.267 175.574 175.800 0.068 0.000 1.125 10 F CA -0.516 57.482 58.000 -0.003 0.000 0.989 10 F CB 1.037 39.989 39.000 -0.079 0.000 1.165 10 F HN 0.238 nan 8.300 nan 0.000 0.442 11 I N 5.872 126.348 120.570 -0.156 0.000 2.301 11 I HA 0.082 4.273 4.170 0.035 0.000 0.292 11 I C -1.213 174.934 176.117 0.050 0.000 1.046 11 I CA -0.421 60.928 61.300 0.082 0.000 1.282 11 I CB 0.570 38.690 38.000 0.200 0.000 1.409 11 I HN 0.624 nan 8.210 nan 0.000 0.484 12 W N 9.663 131.005 121.300 0.069 0.000 2.299 12 W HA 0.652 5.333 4.660 0.035 0.000 0.319 12 W C -1.783 174.785 176.519 0.082 0.000 1.008 12 W CA -1.004 56.411 57.345 0.117 0.000 1.384 12 W CB 0.463 30.069 29.460 0.244 0.000 1.220 12 W HN 0.279 nan 8.180 nan 0.000 0.402 13 L N 8.825 130.066 121.223 0.029 0.000 2.431 13 L HA 0.510 4.871 4.340 0.035 0.000 0.266 13 L C -1.920 174.885 176.870 -0.107 0.000 0.978 13 L CA -2.237 52.514 54.840 -0.149 0.000 0.822 13 L CB 2.894 44.911 42.059 -0.070 0.000 1.310 13 L HN 0.155 nan 8.230 nan 0.000 0.409 14 P HA 0.098 nan 4.420 nan 0.000 0.272 14 P C 0.047 177.314 177.300 -0.055 0.000 1.230 14 P CA -0.196 62.850 63.100 -0.091 0.000 0.788 14 P CB 1.056 32.681 31.700 -0.125 0.000 0.949 15 E N 0.577 120.767 120.200 -0.017 0.000 2.130 15 E HA -0.193 4.178 4.350 0.035 0.000 0.196 15 E C 2.027 178.610 176.600 -0.029 0.000 0.998 15 E CA 2.011 58.407 56.400 -0.007 0.000 0.806 15 E CB -0.229 29.474 29.700 0.005 0.000 0.738 15 E HN 0.560 nan 8.360 nan 0.000 0.459 16 S N 1.209 116.883 115.700 -0.044 0.000 2.370 16 S HA -0.249 4.242 4.470 0.035 0.000 0.226 16 S C 1.944 176.488 174.600 -0.093 0.000 1.033 16 S CA 1.616 59.783 58.200 -0.056 0.000 1.011 16 S CB -0.171 62.998 63.200 -0.052 0.000 0.852 16 S HN 0.018 nan 8.310 nan 0.000 0.457 17 K N 1.254 121.571 120.400 -0.137 0.000 2.116 17 K HA 0.118 4.459 4.320 0.035 0.000 0.203 17 K C 2.402 178.872 176.600 -0.216 0.000 1.052 17 K CA 1.204 57.365 56.287 -0.209 0.000 0.952 17 K CB -0.513 31.810 32.500 -0.295 0.000 0.729 17 K HN 0.568 nan 8.250 nan 0.000 0.446 18 Q N 0.227 119.960 119.800 -0.111 0.000 2.096 18 Q HA -0.172 4.189 4.340 0.035 0.000 0.204 18 Q C 1.909 177.917 176.000 0.014 0.000 0.982 18 Q CA 1.817 57.632 55.803 0.019 0.000 0.850 18 Q CB -0.093 28.720 28.738 0.124 0.000 0.901 18 Q HN 0.268 nan 8.270 nan 0.000 0.422 19 K N -0.191 120.197 120.400 -0.021 0.000 2.057 19 K HA -0.099 4.242 4.320 0.035 0.000 0.206 19 K C 2.336 178.909 176.600 -0.046 0.000 1.050 19 K CA 1.710 57.989 56.287 -0.013 0.000 0.935 19 K CB -0.072 32.419 32.500 -0.016 0.000 0.715 19 K HN 0.331 nan 8.250 nan 0.000 0.439 20 T N -0.361 114.137 114.554 -0.094 0.000 2.942 20 T HA -0.057 4.314 4.350 0.035 0.000 0.265 20 T C 1.798 176.401 174.700 -0.162 0.000 1.062 20 T CA 0.564 62.600 62.100 -0.108 0.000 1.139 20 T CB -0.088 68.716 68.868 -0.107 0.000 0.883 20 T HN 0.029 nan 8.240 nan 0.000 0.468 21 L N -0.416 120.632 121.223 -0.292 0.000 2.127 21 L HA 0.460 4.821 4.340 0.035 0.000 0.203 21 L C 0.013 176.614 176.870 -0.448 0.000 1.080 21 L CA 0.820 55.362 54.840 -0.497 0.000 0.768 21 L CB -0.227 41.280 42.059 -0.921 0.000 0.924 21 L HN 0.292 nan 8.230 nan 0.000 0.444 22 F N -1.239 118.690 119.950 -0.036 0.000 2.480 22 F HA 0.301 4.849 4.527 0.036 0.000 0.329 22 F C 1.325 177.125 175.800 0.001 0.000 1.091 22 F CA -0.858 57.148 58.000 0.010 0.000 0.972 22 F CB 1.137 40.181 39.000 0.074 0.000 1.150 22 F HN -0.198 nan 8.300 nan 0.000 0.467 23 I N 0.757 121.465 120.570 0.229 0.000 2.142 23 I HA -0.184 4.007 4.170 0.035 0.000 0.240 23 I C 0.867 177.036 176.117 0.086 0.000 1.078 23 I CA 1.183 62.549 61.300 0.110 0.000 1.343 23 I CB -0.305 37.742 38.000 0.078 0.000 1.046 23 I HN 0.613 nan 8.210 nan 0.000 0.405 24 S N -0.883 114.869 115.700 0.087 0.000 2.638 24 S HA 0.664 5.155 4.470 0.035 0.000 0.274 24 S C -0.392 174.116 174.600 -0.153 0.000 1.157 24 S CA -0.573 57.616 58.200 -0.018 0.000 0.826 24 S CB 2.025 65.198 63.200 -0.046 0.000 1.139 24 S HN 0.240 nan 8.310 nan 0.000 0.474 25 T N -1.303 113.051 114.554 -0.333 0.000 2.901 25 T HA 0.784 5.155 4.350 0.035 0.000 0.293 25 T C -1.313 172.905 174.700 -0.803 0.000 1.084 25 T CA -0.926 60.691 62.100 -0.805 0.000 1.008 25 T CB 1.666 70.219 68.868 -0.525 0.000 1.170 25 T HN 0.760 nan 8.240 nan 0.000 0.509 26 K N 0.853 120.517 120.400 -1.226 0.000 2.469 26 K HA 0.383 4.724 4.320 0.035 0.000 0.254 26 K C 0.442 176.791 176.600 -0.418 0.000 0.939 26 K CA -0.989 54.926 56.287 -0.620 0.000 0.812 26 K CB 2.373 34.620 32.500 -0.422 0.000 1.301 26 K HN 0.541 nan 8.250 nan 0.000 0.433 27 N N 1.304 119.897 118.700 -0.178 0.000 2.174 27 N HA -0.108 4.653 4.740 0.035 0.000 0.191 27 N C -0.031 175.491 175.510 0.022 0.000 1.059 27 N CA 1.029 54.041 53.050 -0.063 0.000 0.889 27 N CB -0.233 38.246 38.487 -0.013 0.000 1.069 27 N HN 0.650 nan 8.380 nan 0.000 0.461 28 H N 0.448 119.511 119.070 -0.012 0.000 2.975 28 H HA 0.134 4.711 4.556 0.035 0.000 0.303 28 H C -1.014 174.351 175.328 0.061 0.000 1.023 28 H CA 0.759 56.822 56.048 0.025 0.000 1.473 28 H CB 0.055 29.828 29.762 0.018 0.000 1.498 28 H HN 0.175 nan 8.280 nan 0.000 0.549 29 T N 4.798 119.110 114.554 -0.404 0.000 2.971 29 T HA 0.202 4.573 4.350 0.035 0.000 0.304 29 T C -1.321 173.221 174.700 -0.264 0.000 1.038 29 T CA -0.718 61.157 62.100 -0.375 0.000 1.007 29 T CB 1.437 70.340 68.868 0.058 0.000 1.055 29 T HN 0.826 nan 8.240 nan 0.000 0.451 30 Q N 4.192 123.852 119.800 -0.233 0.000 2.356 30 Q HA 0.725 5.086 4.340 0.035 0.000 0.270 30 Q C -1.595 174.463 176.000 0.098 0.000 1.058 30 Q CA -0.863 54.890 55.803 -0.084 0.000 0.802 30 Q CB 1.315 30.053 28.738 0.001 0.000 1.303 30 Q HN 0.692 nan 8.270 nan 0.000 0.444 31 F N -0.465 119.506 119.950 0.035 0.000 2.686 31 F HA 0.586 5.133 4.527 0.034 0.000 0.311 31 F C -1.278 174.591 175.800 0.115 0.000 1.128 31 F CA -1.123 56.907 58.000 0.050 0.000 0.946 31 F CB 1.405 40.413 39.000 0.013 0.000 1.336 31 F HN 0.458 nan 8.300 nan 0.000 0.457 32 E N 1.513 121.894 120.200 0.302 0.000 2.179 32 E HA 0.637 5.008 4.350 0.035 0.000 0.275 32 E C -2.113 174.697 176.600 0.351 0.000 0.945 32 E CA -0.995 55.542 56.400 0.228 0.000 0.792 32 E CB 2.033 31.806 29.700 0.122 0.000 1.125 32 E HN 0.744 nan 8.360 nan 0.000 0.397 33 L N 4.859 126.310 121.223 0.380 0.000 2.476 33 L HA 0.375 4.736 4.340 0.035 0.000 0.269 33 L C -1.270 175.764 176.870 0.273 0.000 0.965 33 L CA -0.327 54.711 54.840 0.330 0.000 0.845 33 L CB 1.520 43.794 42.059 0.359 0.000 1.259 33 L HN 0.645 nan 8.230 nan 0.000 0.403 34 N N 3.673 122.470 118.700 0.161 0.000 2.725 34 N HA -0.266 4.495 4.740 0.035 0.000 0.251 34 N C 0.415 175.981 175.510 0.094 0.000 1.031 34 N CA 1.332 54.452 53.050 0.118 0.000 0.720 34 N CB -1.338 37.223 38.487 0.122 0.000 0.930 34 N HN 0.866 nan 8.380 nan 0.000 0.543 35 N N -1.686 117.058 118.700 0.074 0.000 2.800 35 N HA -0.203 4.558 4.740 0.035 0.000 0.250 35 N C -1.138 174.367 175.510 -0.008 0.000 1.078 35 N CA 1.413 54.483 53.050 0.032 0.000 0.804 35 N CB -0.961 37.539 38.487 0.022 0.000 1.135 35 N HN 0.675 nan 8.380 nan 0.000 0.565 36 I N 0.809 121.370 120.570 -0.015 0.000 2.465 36 I HA 0.394 4.585 4.170 0.035 0.000 0.291 36 I C 0.280 176.230 176.117 -0.279 0.000 1.014 36 I CA -0.924 60.255 61.300 -0.202 0.000 1.093 36 I CB 1.522 39.312 38.000 -0.350 0.000 1.267 36 I HN -0.051 nan 8.210 nan 0.000 0.431 37 I N 5.761 126.125 120.570 -0.344 0.000 2.352 37 I HA 0.217 4.408 4.170 0.035 0.000 0.290 37 I C -0.762 175.022 176.117 -0.556 0.000 1.036 37 I CA -0.023 61.092 61.300 -0.308 0.000 1.336 37 I CB 0.245 38.136 38.000 -0.182 0.000 1.407 37 I HN 0.303 nan 8.210 nan 0.000 0.497 38 F N 4.226 123.889 119.950 -0.478 0.000 2.404 38 F HA 0.308 4.856 4.527 0.035 0.000 0.354 38 F C 0.132 175.597 175.800 -0.557 0.000 1.122 38 F CA -0.551 57.076 58.000 -0.622 0.000 1.080 38 F CB 0.908 39.294 39.000 -1.025 0.000 1.131 38 F HN 0.388 nan 8.300 nan 0.000 0.471 39 D N 2.859 123.150 120.400 -0.182 0.000 2.329 39 D HA 0.473 5.134 4.640 0.035 0.000 0.232 39 D C -0.952 175.320 176.300 -0.046 0.000 1.088 39 D CA 0.027 53.968 54.000 -0.098 0.000 0.835 39 D CB 1.664 42.441 40.800 -0.038 0.000 1.078 39 D HN 0.094 nan 8.370 nan 0.000 0.495 40 V N 2.871 122.770 119.914 -0.025 0.000 2.448 40 V HA 0.513 4.654 4.120 0.035 0.000 0.295 40 V C 0.171 176.290 176.094 0.042 0.000 1.025 40 V CA -0.565 61.750 62.300 0.025 0.000 0.859 40 V CB 1.893 33.758 31.823 0.070 0.000 0.988 40 V HN 0.497 nan 8.190 nan 0.000 0.431 41 T N 5.906 120.462 114.554 0.003 0.000 2.829 41 T HA 0.680 5.051 4.350 0.035 0.000 0.280 41 T C -0.823 173.697 174.700 -0.301 0.000 0.999 41 T CA -0.365 61.686 62.100 -0.082 0.000 0.983 41 T CB 1.727 70.593 68.868 -0.003 0.000 0.968 41 T HN 0.469 nan 8.240 nan 0.000 0.446 42 L N 2.548 123.644 121.223 -0.212 0.000 2.333 42 L HA 0.860 5.221 4.340 0.035 0.000 0.280 42 L C -0.456 176.283 176.870 -0.219 0.000 1.004 42 L CA 0.080 54.798 54.840 -0.202 0.000 0.820 42 L CB 1.747 43.810 42.059 0.007 0.000 1.247 42 L HN 0.670 nan 8.230 nan 0.000 0.416 43 S N 1.215 116.782 115.700 -0.223 0.000 2.570 43 S HA 0.470 4.961 4.470 0.035 0.000 0.270 43 S C 0.614 175.335 174.600 0.202 0.000 1.149 43 S CA 0.123 58.325 58.200 0.002 0.000 0.837 43 S CB 1.485 64.744 63.200 0.098 0.000 1.124 43 S HN 0.859 nan 8.310 nan 0.000 0.465 44 T N -0.146 114.543 114.554 0.225 0.000 3.088 44 T HA 0.291 4.662 4.350 0.035 0.000 0.259 44 T C 0.196 175.201 174.700 0.509 0.000 1.122 44 T CA 0.329 62.598 62.100 0.282 0.000 1.095 44 T CB -0.158 68.805 68.868 0.158 0.000 0.930 44 T HN 0.487 nan 8.240 nan 0.000 0.508 45 E N 0.655 121.117 120.200 0.437 0.000 2.263 45 E HA 0.510 4.881 4.350 0.035 0.000 0.264 45 E C -0.304 176.251 176.600 -0.075 0.000 0.923 45 E CA -0.943 55.632 56.400 0.292 0.000 0.802 45 E CB 2.078 31.871 29.700 0.156 0.000 1.228 45 E HN 0.249 nan 8.360 nan 0.000 0.417 46 L N 2.899 123.759 121.223 -0.605 0.000 2.499 46 L HA 0.066 4.427 4.340 0.035 0.000 0.281 46 L C -1.759 174.690 176.870 -0.702 0.000 1.234 46 L CA -1.125 53.108 54.840 -1.011 0.000 0.839 46 L CB 0.007 41.473 42.059 -0.989 0.000 1.104 46 L HN 0.181 nan 8.230 nan 0.000 0.500 47 P HA 0.012 nan 4.420 nan 0.000 0.271 47 P C -0.414 176.627 177.300 -0.432 0.000 1.216 47 P CA -0.204 62.266 63.100 -1.050 0.000 0.771 47 P CB 1.042 31.820 31.700 -1.536 0.000 0.864 48 D N 2.219 122.483 120.400 -0.227 0.000 2.183 48 D HA -0.062 4.599 4.640 0.035 0.000 0.203 48 D C 0.021 176.275 176.300 -0.078 0.000 0.969 48 D CA 1.378 55.318 54.000 -0.099 0.000 0.842 48 D CB 0.264 41.040 40.800 -0.040 0.000 0.957 48 D HN 0.343 nan 8.370 nan 0.000 0.484 49 K N 0.578 120.915 120.400 -0.105 0.000 2.221 49 K HA 0.242 4.583 4.320 0.035 0.000 0.258 49 K C -0.595 175.946 176.600 -0.098 0.000 0.944 49 K CA -0.677 55.571 56.287 -0.064 0.000 0.823 49 K CB 2.208 34.691 32.500 -0.029 0.000 1.113 49 K HN -0.047 nan 8.250 nan 0.000 0.431 50 E N 4.713 124.890 120.200 -0.038 0.000 2.351 50 E HA 0.055 4.426 4.350 0.035 0.000 0.266 50 E C -1.918 174.673 176.600 -0.016 0.000 1.031 50 E CA -1.441 54.950 56.400 -0.014 0.000 0.911 50 E CB 0.506 30.245 29.700 0.066 0.000 0.986 50 E HN 0.287 nan 8.360 nan 0.000 0.446 51 P HA 0.185 nan 4.420 nan 0.000 0.287 51 P C -0.181 177.131 177.300 0.020 0.000 1.296 51 P CA -0.498 62.593 63.100 -0.014 0.000 0.811 51 P CB 0.803 32.494 31.700 -0.016 0.000 1.211 52 N N -1.021 117.681 118.700 0.004 0.000 2.300 52 N HA 0.098 4.859 4.740 0.035 0.000 0.179 52 N C 0.449 176.021 175.510 0.104 0.000 1.016 52 N CA 0.732 53.811 53.050 0.048 0.000 0.876 52 N CB 0.052 38.529 38.487 -0.017 0.000 0.979 52 N HN 0.513 nan 8.380 nan 0.000 0.432 53 A N 0.307 123.141 122.820 0.023 0.000 2.549 53 A HA 0.685 5.026 4.320 0.035 0.000 0.297 53 A C -1.167 176.389 177.584 -0.047 0.000 1.061 53 A CA -0.554 51.510 52.037 0.045 0.000 0.690 53 A CB 1.378 20.454 19.000 0.127 0.000 1.287 53 A HN 0.021 nan 8.150 nan 0.000 0.402 54 I N 2.674 123.110 120.570 -0.223 0.000 2.406 54 I HA 0.372 4.563 4.170 0.035 0.000 0.290 54 I C -0.910 175.154 176.117 -0.089 0.000 0.999 54 I CA -0.680 60.460 61.300 -0.266 0.000 1.124 54 I CB 1.658 39.177 38.000 -0.803 0.000 1.289 54 I HN 0.389 nan 8.210 nan 0.000 0.441 55 I N 5.007 125.663 120.570 0.145 0.000 2.330 55 I HA 0.457 4.648 4.170 0.035 0.000 0.289 55 I C 0.089 176.478 176.117 0.452 0.000 1.001 55 I CA -0.202 61.271 61.300 0.287 0.000 1.193 55 I CB 0.882 39.047 38.000 0.275 0.000 1.345 55 I HN 0.505 nan 8.210 nan 0.000 0.461 56 T N 5.924 120.814 114.554 0.560 0.000 2.942 56 T HA 0.367 4.738 4.350 0.035 0.000 0.327 56 T C -1.139 173.826 174.700 0.441 0.000 1.360 56 T CA -0.734 61.617 62.100 0.419 0.000 1.055 56 T CB 2.007 71.091 68.868 0.360 0.000 1.261 56 T HN 0.662 nan 8.240 nan 0.000 0.485 57 K N 2.980 123.354 120.400 -0.044 0.000 2.358 57 K HA 0.510 4.851 4.320 0.035 0.000 0.260 57 K C -0.241 176.234 176.600 -0.209 0.000 0.956 57 K CA -0.853 55.422 56.287 -0.019 0.000 0.834 57 K CB 1.061 33.275 32.500 -0.476 0.000 1.102 57 K HN 0.559 nan 8.250 nan 0.000 0.431 58 R N 3.281 123.598 120.500 -0.305 0.000 2.316 58 R HA 0.060 4.420 4.340 0.035 0.000 0.314 58 R C 0.151 176.291 176.300 -0.267 0.000 1.069 58 R CA 0.112 55.950 56.100 -0.437 0.000 0.959 58 R CB 0.609 30.514 30.300 -0.659 0.000 0.987 58 R HN 0.771 nan 8.270 nan 0.000 0.446 59 T N 3.268 117.627 114.554 -0.324 0.000 2.746 59 T HA -0.054 4.317 4.350 0.035 0.000 0.267 59 T C 0.267 174.592 174.700 -0.624 0.000 1.039 59 T CA 1.150 62.977 62.100 -0.457 0.000 1.142 59 T CB -0.128 68.452 68.868 -0.479 0.000 0.866 59 T HN 0.568 nan 8.240 nan 0.000 0.444 60 H N -0.856 118.185 119.070 -0.048 0.000 2.930 60 H HA 0.236 4.813 4.556 0.034 0.000 0.371 60 H C -1.966 173.356 175.328 -0.009 0.000 1.169 60 H CA -2.147 53.895 56.048 -0.010 0.000 1.157 60 H CB 1.882 31.642 29.762 -0.003 0.000 1.789 60 H HN -0.108 nan 8.280 nan 0.000 0.547 61 P HA -0.116 nan 4.420 nan 0.000 0.218 61 P C 0.533 177.876 177.300 0.073 0.000 1.148 61 P CA 1.001 64.153 63.100 0.086 0.000 0.822 61 P CB 0.579 32.327 31.700 0.081 0.000 0.784 62 V N -5.002 114.962 119.914 0.083 0.000 2.914 62 V HA 0.944 5.085 4.120 0.035 0.000 0.314 62 V C -0.021 176.111 176.094 0.062 0.000 1.084 62 V CA -0.263 62.072 62.300 0.058 0.000 0.963 62 V CB 1.184 33.030 31.823 0.038 0.000 1.025 62 V HN 0.449 nan 8.190 nan 0.000 0.432 63 G N 2.013 110.846 108.800 0.054 0.000 2.331 63 G HA2 -0.035 3.945 3.960 0.035 0.000 0.402 63 G HA3 -0.035 3.945 3.960 0.035 0.000 0.402 63 G C 0.077 175.021 174.900 0.074 0.000 1.275 63 G CA 0.049 45.182 45.100 0.056 0.000 1.003 63 G HN 1.110 nan 8.290 nan 0.000 0.500 64 K N -0.585 119.864 120.400 0.081 0.000 2.009 64 K HA -0.089 4.252 4.320 0.035 0.000 0.210 64 K C 2.671 179.359 176.600 0.146 0.000 1.049 64 K CA 2.263 58.613 56.287 0.106 0.000 0.929 64 K CB -0.259 32.304 32.500 0.105 0.000 0.714 64 K HN 0.502 nan 8.250 nan 0.000 0.440 65 M N 0.214 119.891 119.600 0.130 0.000 2.080 65 M HA -0.181 4.320 4.480 0.035 0.000 0.260 65 M C 2.076 178.462 176.300 0.144 0.000 1.068 65 M CA 1.912 57.294 55.300 0.137 0.000 1.109 65 M CB -0.178 32.375 32.600 -0.079 0.000 1.342 65 M HN 0.320 nan 8.290 nan 0.000 0.405 66 A N 0.384 123.249 122.820 0.074 0.000 1.908 66 A HA -0.221 4.120 4.320 0.035 0.000 0.218 66 A C 1.654 179.301 177.584 0.105 0.000 1.181 66 A CA 2.232 54.307 52.037 0.063 0.000 0.627 66 A CB -0.970 18.057 19.000 0.045 0.000 0.818 66 A HN 0.573 nan 8.150 nan 0.000 0.445 67 D N -0.357 120.111 120.400 0.113 0.000 2.097 67 D HA -0.112 4.549 4.640 0.035 0.000 0.197 67 D C 1.954 178.342 176.300 0.147 0.000 0.984 67 D CA 1.448 55.513 54.000 0.110 0.000 0.826 67 D CB -0.468 40.387 40.800 0.093 0.000 0.973 67 D HN 0.651 nan 8.370 nan 0.000 0.460 68 E N 0.086 120.410 120.200 0.207 0.000 2.077 68 E HA -0.165 4.206 4.350 0.035 0.000 0.193 68 E C 2.087 178.858 176.600 0.285 0.000 0.989 68 E CA 0.615 57.161 56.400 0.242 0.000 0.800 68 E CB -0.097 29.794 29.700 0.318 0.000 0.746 68 E HN 0.209 nan 8.360 nan 0.000 0.452 69 M N 0.445 120.269 119.600 0.373 0.000 2.086 69 M HA -0.188 4.313 4.480 0.035 0.000 0.261 69 M C 2.213 178.601 176.300 0.146 0.000 1.067 69 M CA 1.615 57.130 55.300 0.358 0.000 1.116 69 M CB 0.097 32.892 32.600 0.325 0.000 1.348 69 M HN -0.088 nan 8.290 nan 0.000 0.407 70 R N -0.348 120.213 120.500 0.102 0.000 2.081 70 R HA -0.188 4.173 4.340 0.035 0.000 0.235 70 R C 2.224 178.560 176.300 0.061 0.000 1.131 70 R CA 1.634 57.760 56.100 0.043 0.000 0.960 70 R CB -0.354 29.971 30.300 0.042 0.000 0.856 70 R HN 0.194 nan 8.270 nan 0.000 0.436 71 K N 0.260 120.721 120.400 0.101 0.000 2.026 71 K HA -0.197 4.143 4.320 0.035 0.000 0.208 71 K C 1.845 178.523 176.600 0.130 0.000 1.048 71 K CA 1.471 57.814 56.287 0.093 0.000 0.929 71 K CB -0.527 32.033 32.500 0.099 0.000 0.713 71 K HN 0.155 nan 8.250 nan 0.000 0.439 72 Y N 1.458 121.817 120.300 0.100 0.000 2.145 72 Y HA -0.193 4.378 4.550 0.034 0.000 0.286 72 Y C 1.803 177.850 175.900 0.245 0.000 1.145 72 Y CA 2.177 60.397 58.100 0.200 0.000 1.148 72 Y CB 0.055 38.575 38.460 0.099 0.000 0.981 72 Y HN 0.248 nan 8.280 nan 0.000 0.507 73 E N -0.227 120.099 120.200 0.211 0.000 2.051 73 E HA -0.275 4.095 4.350 0.035 0.000 0.192 73 E C 2.097 178.719 176.600 0.036 0.000 0.991 73 E CA 1.447 57.874 56.400 0.046 0.000 0.799 73 E CB -0.170 29.392 29.700 -0.230 0.000 0.748 73 E HN 0.181 nan 8.360 nan 0.000 0.449 74 K N 1.206 121.608 120.400 0.004 0.000 2.063 74 K HA -0.166 4.175 4.320 0.035 0.000 0.208 74 K C 1.286 177.837 176.600 -0.082 0.000 1.048 74 K CA 1.698 57.969 56.287 -0.026 0.000 0.928 74 K CB -0.010 32.477 32.500 -0.022 0.000 0.713 74 K HN -0.030 nan 8.250 nan 0.000 0.442 75 D N -0.815 119.496 120.400 -0.148 0.000 2.348 75 D HA -0.006 4.655 4.640 0.035 0.000 0.211 75 D C -0.152 175.731 176.300 -0.696 0.000 0.998 75 D CA 0.628 54.401 54.000 -0.379 0.000 0.873 75 D CB 0.193 40.738 40.800 -0.424 0.000 0.925 75 D HN 0.380 nan 8.370 nan 0.000 0.524 76 H N -0.208 118.719 119.070 -0.238 0.000 2.379 76 H HA 0.156 4.733 4.556 0.034 0.000 0.229 76 H C -1.790 173.536 175.328 -0.003 0.000 1.423 76 H CA -1.146 54.791 56.048 -0.185 0.000 1.375 76 H CB 1.343 30.862 29.762 -0.404 0.000 1.592 76 H HN 0.033 nan 8.280 nan 0.000 0.507 77 P HA -0.110 nan 4.420 nan 0.000 0.225 77 P C 1.015 178.392 177.300 0.129 0.000 1.148 77 P CA 0.842 63.996 63.100 0.089 0.000 0.779 77 P CB 0.400 32.120 31.700 0.034 0.000 0.780 78 K N -0.527 119.952 120.400 0.131 0.000 2.418 78 K HA 0.103 4.443 4.320 0.035 0.000 0.195 78 K C 0.507 177.218 176.600 0.186 0.000 1.035 78 K CA 0.091 56.458 56.287 0.133 0.000 1.003 78 K CB 0.115 32.675 32.500 0.099 0.000 0.793 78 K HN 0.022 nan 8.250 nan 0.000 0.494 79 V N 2.871 122.939 119.914 0.257 0.000 2.488 79 V HA 0.028 4.169 4.120 0.035 0.000 0.277 79 V C -0.092 176.218 176.094 0.360 0.000 1.046 79 V CA -0.579 61.899 62.300 0.296 0.000 0.986 79 V CB 0.679 32.734 31.823 0.386 0.000 0.989 79 V HN 0.122 nan 8.190 nan 0.000 0.475 80 L N 6.497 127.894 121.223 0.289 0.000 2.360 80 L HA 0.447 4.808 4.340 0.035 0.000 0.276 80 L C -0.650 176.403 176.870 0.305 0.000 1.121 80 L CA 0.535 55.559 54.840 0.308 0.000 0.845 80 L CB 0.188 42.411 42.059 0.274 0.000 1.143 80 L HN 0.421 nan 8.230 nan 0.000 0.452 81 F N 5.787 125.859 119.950 0.205 0.000 2.420 81 F HA 0.479 5.028 4.527 0.035 0.000 0.342 81 F C -0.160 175.766 175.800 0.209 0.000 1.113 81 F CA -0.368 57.770 58.000 0.229 0.000 1.059 81 F CB 1.235 40.383 39.000 0.247 0.000 1.128 81 F HN 0.268 nan 8.300 nan 0.000 0.475 82 L N 5.012 126.423 121.223 0.314 0.000 2.408 82 L HA 0.415 4.776 4.340 0.035 0.000 0.257 82 L C -0.556 176.532 176.870 0.362 0.000 1.053 82 L CA -0.369 54.624 54.840 0.255 0.000 0.922 82 L CB 0.529 42.665 42.059 0.129 0.000 1.261 82 L HN 0.488 nan 8.230 nan 0.000 0.458 83 E N 1.073 121.566 120.200 0.487 0.000 2.299 83 E HA 0.440 4.811 4.350 0.035 0.000 0.265 83 E C -0.408 176.541 176.600 0.583 0.000 0.911 83 E CA -0.420 56.221 56.400 0.401 0.000 0.789 83 E CB 2.444 32.236 29.700 0.153 0.000 1.246 83 E HN 0.441 nan 8.360 nan 0.000 0.427 84 S N 0.066 116.022 115.700 0.427 0.000 2.608 84 S HA 0.125 4.615 4.470 0.035 0.000 0.261 84 S C 1.136 175.918 174.600 0.303 0.000 1.314 84 S CA -0.254 58.124 58.200 0.297 0.000 0.992 84 S CB 0.999 64.298 63.200 0.165 0.000 0.935 84 S HN 0.370 nan 8.310 nan 0.000 0.564 85 S N 1.182 116.937 115.700 0.092 0.000 2.368 85 S HA -0.082 4.409 4.470 0.035 0.000 0.225 85 S C 2.273 176.951 174.600 0.130 0.000 1.030 85 S CA 1.194 59.448 58.200 0.091 0.000 0.999 85 S CB -1.135 62.066 63.200 0.003 0.000 0.844 85 S HN 0.901 nan 8.310 nan 0.000 0.459 86 A N 1.739 124.614 122.820 0.091 0.000 1.902 86 A HA -0.069 4.271 4.320 0.035 0.000 0.217 86 A C 2.013 179.654 177.584 0.095 0.000 1.181 86 A CA 1.166 53.250 52.037 0.079 0.000 0.623 86 A CB -0.582 18.451 19.000 0.055 0.000 0.818 86 A HN 0.407 nan 8.150 nan 0.000 0.443 87 I N -0.444 120.195 120.570 0.114 0.000 2.252 87 I HA -0.193 3.998 4.170 0.035 0.000 0.245 87 I C 2.305 178.461 176.117 0.065 0.000 1.102 87 I CA 1.422 62.767 61.300 0.074 0.000 1.385 87 I CB -1.695 36.341 38.000 0.059 0.000 1.064 87 I HN 0.457 nan 8.210 nan 0.000 0.414 88 H N 0.677 119.798 119.070 0.084 0.000 2.352 88 H HA -0.163 4.413 4.556 0.035 0.000 0.299 88 H C 1.785 177.147 175.328 0.057 0.000 1.097 88 H CA 1.639 57.734 56.048 0.078 0.000 1.311 88 H CB 0.064 29.873 29.762 0.080 0.000 1.377 88 H HN 0.334 nan 8.280 nan 0.000 0.504 89 D N 0.589 121.094 120.400 0.175 0.000 2.097 89 D HA -0.152 4.509 4.640 0.035 0.000 0.195 89 D C 2.331 178.675 176.300 0.074 0.000 0.989 89 D CA 0.557 54.620 54.000 0.106 0.000 0.827 89 D CB -0.316 40.532 40.800 0.081 0.000 0.966 89 D HN 0.224 nan 8.370 nan 0.000 0.456 90 M N 0.024 119.661 119.600 0.062 0.000 2.117 90 M HA -0.110 4.391 4.480 0.035 0.000 0.262 90 M C 1.437 177.757 176.300 0.033 0.000 1.065 90 M CA 1.224 56.548 55.300 0.039 0.000 1.114 90 M CB -0.218 32.400 32.600 0.030 0.000 1.361 90 M HN -0.045 nan 8.290 nan 0.000 0.408 91 M N 0.148 119.768 119.600 0.033 0.000 2.659 91 M HA -0.014 4.487 4.480 0.035 0.000 0.243 91 M C 1.846 178.168 176.300 0.036 0.000 1.111 91 M CA 0.992 56.306 55.300 0.023 0.000 1.070 91 M CB -1.238 31.360 32.600 -0.003 0.000 1.525 91 M HN 0.461 nan 8.290 nan 0.000 0.517 92 S N -1.622 114.109 115.700 0.051 0.000 2.575 92 S HA 0.083 4.574 4.470 0.035 0.000 0.215 92 S C 0.803 175.420 174.600 0.028 0.000 0.966 92 S CA -0.349 57.879 58.200 0.048 0.000 0.911 92 S CB 0.051 63.292 63.200 0.068 0.000 0.780 92 S HN 0.279 nan 8.310 nan 0.000 0.514 93 S N 0.778 116.493 115.700 0.026 0.000 2.566 93 S HA 0.462 4.953 4.470 0.035 0.000 0.324 93 S C 0.855 175.463 174.600 0.014 0.000 1.081 93 S CA -0.873 57.339 58.200 0.020 0.000 1.105 93 S CB 0.861 64.076 63.200 0.025 0.000 0.981 93 S HN 0.413 nan 8.310 nan 0.000 0.464 94 R N 2.730 123.236 120.500 0.010 0.000 2.120 94 R HA -0.099 4.262 4.340 0.035 0.000 0.234 94 R C 1.965 178.272 176.300 0.010 0.000 1.123 94 R CA 1.558 57.664 56.100 0.009 0.000 0.975 94 R CB -0.147 30.158 30.300 0.007 0.000 0.866 94 R HN 0.826 nan 8.270 nan 0.000 0.446 95 E N 1.382 121.592 120.200 0.017 0.000 2.051 95 E HA -0.219 4.152 4.350 0.035 0.000 0.192 95 E C 1.558 178.162 176.600 0.006 0.000 0.991 95 E CA 1.386 57.795 56.400 0.015 0.000 0.799 95 E CB 0.150 29.865 29.700 0.026 0.000 0.748 95 E HN 0.366 nan 8.360 nan 0.000 0.449 96 E N 0.171 120.377 120.200 0.010 0.000 2.106 96 E HA -0.154 4.217 4.350 0.035 0.000 0.192 96 E C 2.235 178.835 176.600 -0.000 0.000 0.984 96 E CA 1.022 57.426 56.400 0.007 0.000 0.806 96 E CB -0.052 29.655 29.700 0.013 0.000 0.750 96 E HN 0.378 nan 8.360 nan 0.000 0.458 97 I N 1.734 122.304 120.570 0.001 0.000 2.142 97 I HA -0.296 3.895 4.170 0.035 0.000 0.240 97 I C 2.119 178.227 176.117 -0.014 0.000 1.078 97 I CA 0.966 62.263 61.300 -0.005 0.000 1.343 97 I CB -0.302 37.697 38.000 -0.000 0.000 1.046 97 I HN 0.106 nan 8.210 nan 0.000 0.405 98 N N 0.902 119.591 118.700 -0.017 0.000 2.244 98 N HA -0.102 4.659 4.740 0.035 0.000 0.183 98 N C 1.903 177.389 175.510 -0.039 0.000 1.016 98 N CA 1.415 54.446 53.050 -0.032 0.000 0.866 98 N CB -0.178 38.287 38.487 -0.037 0.000 0.980 98 N HN 0.354 nan 8.380 nan 0.000 0.430 99 A N 1.493 124.295 122.820 -0.029 0.000 1.902 99 A HA -0.073 4.268 4.320 0.035 0.000 0.217 99 A C 2.364 179.931 177.584 -0.028 0.000 1.181 99 A CA 0.943 52.963 52.037 -0.029 0.000 0.623 99 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 99 A HN 0.181 nan 8.150 nan 0.000 0.443 100 L N -0.694 120.515 121.223 -0.024 0.000 2.093 100 L HA -0.126 4.235 4.340 0.035 0.000 0.208 100 L C 2.515 179.366 176.870 -0.033 0.000 1.085 100 L CA 0.739 55.563 54.840 -0.025 0.000 0.755 100 L CB -0.451 41.595 42.059 -0.022 0.000 0.904 100 L HN 0.376 nan 8.230 nan 0.000 0.435 101 L N -0.452 120.750 121.223 -0.035 0.000 2.017 101 L HA -0.238 4.123 4.340 0.035 0.000 0.208 101 L C 2.485 179.328 176.870 -0.045 0.000 1.073 101 L CA 1.420 56.236 54.840 -0.041 0.000 0.745 101 L CB -0.444 41.591 42.059 -0.040 0.000 0.894 101 L HN 0.209 nan 8.230 nan 0.000 0.432 102 I N 0.017 120.557 120.570 -0.049 0.000 2.179 102 I HA -0.324 3.867 4.170 0.035 0.000 0.242 102 I C 2.687 178.778 176.117 -0.043 0.000 1.088 102 I CA 1.422 62.690 61.300 -0.054 0.000 1.357 102 I CB -0.307 37.653 38.000 -0.067 0.000 1.051 102 I HN 0.231 nan 8.210 nan 0.000 0.409 103 K N 0.847 121.225 120.400 -0.036 0.000 2.209 103 K HA -0.147 4.194 4.320 0.035 0.000 0.204 103 K C 1.214 177.797 176.600 -0.029 0.000 1.048 103 K CA 1.303 57.572 56.287 -0.029 0.000 0.940 103 K CB 0.028 32.513 32.500 -0.025 0.000 0.729 103 K HN 0.345 nan 8.250 nan 0.000 0.451 104 N N 1.265 119.945 118.700 -0.033 0.000 2.251 104 N HA 0.022 4.783 4.740 0.035 0.000 0.217 104 N C -0.831 174.658 175.510 -0.034 0.000 1.124 104 N CA 0.085 53.115 53.050 -0.033 0.000 0.843 104 N CB 0.525 38.988 38.487 -0.040 0.000 1.024 104 N HN 0.191 nan 8.380 nan 0.000 0.501 105 N N 0.752 119.430 118.700 -0.036 0.000 2.758 105 N HA -0.183 4.578 4.740 0.035 0.000 0.248 105 N C -0.683 174.801 175.510 -0.043 0.000 1.076 105 N CA 0.669 53.697 53.050 -0.037 0.000 0.696 105 N CB -1.541 36.928 38.487 -0.029 0.000 0.979 105 N HN 0.411 nan 8.380 nan 0.000 0.550 106 I N 1.128 121.669 120.570 -0.049 0.000 2.307 106 I HA 0.237 4.428 4.170 0.035 0.000 0.289 106 I C -1.940 174.140 176.117 -0.062 0.000 1.021 106 I CA -1.805 59.460 61.300 -0.059 0.000 1.224 106 I CB 1.200 39.166 38.000 -0.057 0.000 1.376 106 I HN -0.265 nan 8.210 nan 0.000 0.470 107 P HA 0.124 nan 4.420 nan 0.000 0.262 107 P C -0.725 176.540 177.300 -0.058 0.000 1.182 107 P CA 0.289 63.352 63.100 -0.063 0.000 0.761 107 P CB 0.306 31.965 31.700 -0.069 0.000 0.795 108 I N 0.434 120.975 120.570 -0.049 0.000 3.074 108 I HA 0.717 4.907 4.170 0.035 0.000 0.310 108 I C -2.823 173.278 176.117 -0.026 0.000 1.153 108 I CA -3.426 57.850 61.300 -0.039 0.000 0.993 108 I CB 2.117 40.088 38.000 -0.048 0.000 1.237 108 I HN 0.039 nan 8.210 nan 0.000 0.443 109 P HA 0.133 nan 4.420 nan 0.000 0.272 109 P C -0.887 176.422 177.300 0.015 0.000 1.223 109 P CA -0.209 62.915 63.100 0.040 0.000 0.784 109 P CB 0.332 32.067 31.700 0.057 0.000 0.923 110 N N 1.040 119.764 118.700 0.039 0.000 2.411 110 N HA 0.077 4.837 4.740 0.035 0.000 0.261 110 N C -0.859 174.572 175.510 -0.131 0.000 1.248 110 N CA 0.837 53.843 53.050 -0.072 0.000 0.885 110 N CB -0.221 38.274 38.487 0.014 0.000 1.062 110 N HN 0.192 nan 8.380 nan 0.000 0.471 111 S N 2.129 117.555 115.700 -0.456 0.000 2.536 111 S HA 0.665 5.156 4.470 0.035 0.000 0.287 111 S C -1.329 172.819 174.600 -0.754 0.000 1.101 111 S CA -0.548 57.439 58.200 -0.355 0.000 0.950 111 S CB 0.817 63.914 63.200 -0.172 0.000 1.056 111 S HN 0.403 nan 8.310 nan 0.000 0.481 112 F N 0.769 120.713 119.950 -0.009 0.000 2.573 112 F HA 0.408 4.931 4.527 -0.007 0.000 0.316 112 F C 0.255 176.058 175.800 0.006 0.000 1.148 112 F CA -0.654 57.337 58.000 -0.016 0.000 0.940 112 F CB 1.871 40.842 39.000 -0.048 0.000 1.214 112 F HN 0.352 nan 8.300 nan 0.000 0.448 113 S N 2.560 118.350 115.700 0.151 0.000 2.430 113 S HA 0.645 5.136 4.470 0.035 0.000 0.289 113 S C -0.321 174.363 174.600 0.139 0.000 1.143 113 S CA -0.536 57.737 58.200 0.121 0.000 1.067 113 S CB 0.923 64.167 63.200 0.072 0.000 0.964 113 S HN 0.341 nan 8.310 nan 0.000 0.485 114 V N 4.368 124.382 119.914 0.166 0.000 2.864 114 V HA 0.423 4.564 4.120 0.035 0.000 0.314 114 V C 0.473 176.692 176.094 0.209 0.000 1.073 114 V CA -0.737 61.666 62.300 0.173 0.000 0.956 114 V CB 2.211 34.163 31.823 0.216 0.000 1.023 114 V HN 0.831 nan 8.190 nan 0.000 0.435 115 K N 1.157 121.609 120.400 0.086 0.000 2.380 115 K HA 0.285 4.626 4.320 0.035 0.000 0.198 115 K C 0.257 176.711 176.600 -0.244 0.000 1.070 115 K CA 0.351 56.659 56.287 0.035 0.000 1.040 115 K CB 1.003 33.502 32.500 -0.002 0.000 0.903 115 K HN 0.777 nan 8.250 nan 0.000 0.549 116 S N -0.903 114.460 115.700 -0.560 0.000 2.570 116 S HA 0.277 4.767 4.470 0.035 0.000 0.270 116 S C 0.205 174.159 174.600 -1.075 0.000 1.149 116 S CA -0.970 56.616 58.200 -1.023 0.000 0.837 116 S CB 2.209 65.141 63.200 -0.446 0.000 1.124 116 S HN 0.016 nan 8.310 nan 0.000 0.465 117 K N 0.392 120.223 120.400 -0.948 0.000 2.097 117 K HA -0.108 4.233 4.320 0.035 0.000 0.206 117 K C 1.412 177.937 176.600 -0.124 0.000 1.049 117 K CA 1.654 57.798 56.287 -0.237 0.000 0.933 117 K CB -0.208 32.282 32.500 -0.018 0.000 0.717 117 K HN 0.633 nan 8.250 nan 0.000 0.442 118 E N 0.747 120.850 120.200 -0.161 0.000 2.118 118 E HA -0.242 4.129 4.350 0.035 0.000 0.195 118 E C 1.819 178.363 176.600 -0.093 0.000 0.992 118 E CA 1.208 57.547 56.400 -0.101 0.000 0.804 118 E CB -0.063 29.579 29.700 -0.096 0.000 0.741 118 E HN 0.490 nan 8.360 nan 0.000 0.458 119 E N 0.443 120.571 120.200 -0.120 0.000 2.072 119 E HA -0.129 4.242 4.350 0.035 0.000 0.191 119 E C 2.146 178.693 176.600 -0.088 0.000 0.985 119 E CA 1.020 57.365 56.400 -0.093 0.000 0.801 119 E CB 0.214 29.864 29.700 -0.082 0.000 0.750 119 E HN 0.003 nan 8.360 nan 0.000 0.452 120 V N 1.307 121.194 119.914 -0.045 0.000 2.287 120 V HA -0.290 3.851 4.120 0.035 0.000 0.248 120 V C 2.368 178.423 176.094 -0.064 0.000 1.053 120 V CA 1.772 64.049 62.300 -0.037 0.000 1.027 120 V CB -0.443 31.458 31.823 0.131 0.000 0.646 120 V HN 0.343 nan 8.190 nan 0.000 0.447 121 I N -0.279 120.276 120.570 -0.025 0.000 2.208 121 I HA -0.328 3.863 4.170 0.035 0.000 0.245 121 I C 2.652 178.734 176.117 -0.058 0.000 1.097 121 I CA 1.860 63.146 61.300 -0.024 0.000 1.363 121 I CB -0.334 37.659 38.000 -0.012 0.000 1.051 121 I HN 0.335 nan 8.210 nan 0.000 0.413 122 Q N 0.941 120.695 119.800 -0.077 0.000 2.119 122 Q HA -0.124 4.237 4.340 0.035 0.000 0.201 122 Q C 2.120 178.043 176.000 -0.128 0.000 0.972 122 Q CA 1.559 57.311 55.803 -0.086 0.000 0.847 122 Q CB -0.206 28.486 28.738 -0.077 0.000 0.903 122 Q HN 0.487 nan 8.270 nan 0.000 0.433 123 L N -0.512 120.592 121.223 -0.199 0.000 2.083 123 L HA -0.164 4.197 4.340 0.035 0.000 0.209 123 L C 2.181 178.889 176.870 -0.271 0.000 1.083 123 L CA 0.828 55.469 54.840 -0.332 0.000 0.752 123 L CB -0.384 41.328 42.059 -0.578 0.000 0.899 123 L HN 0.276 nan 8.230 nan 0.000 0.433 124 L N -0.813 120.298 121.223 -0.186 0.000 2.044 124 L HA -0.191 4.170 4.340 0.035 0.000 0.205 124 L C 2.758 179.589 176.870 -0.065 0.000 1.075 124 L CA 1.099 55.878 54.840 -0.102 0.000 0.747 124 L CB -0.561 41.481 42.059 -0.028 0.000 0.903 124 L HN 0.346 nan 8.230 nan 0.000 0.435 125 Q N 0.289 120.054 119.800 -0.059 0.000 2.170 125 Q HA -0.189 4.172 4.340 0.035 0.000 0.203 125 Q C 2.050 178.024 176.000 -0.043 0.000 0.976 125 Q CA 1.950 57.729 55.803 -0.040 0.000 0.858 125 Q CB 0.033 28.751 28.738 -0.034 0.000 0.907 125 Q HN 0.561 nan 8.270 nan 0.000 0.433 126 S N -0.629 115.033 115.700 -0.063 0.000 2.593 126 S HA 0.117 4.607 4.470 0.035 0.000 0.217 126 S C 0.262 174.831 174.600 -0.053 0.000 0.966 126 S CA 0.141 58.308 58.200 -0.055 0.000 0.914 126 S CB 0.034 63.198 63.200 -0.061 0.000 0.776 126 S HN 0.386 nan 8.310 nan 0.000 0.523 127 K N 0.214 120.578 120.400 -0.059 0.000 3.160 127 K HA -0.253 4.088 4.320 0.035 0.000 0.280 127 K C 0.846 177.416 176.600 -0.050 0.000 1.154 127 K CA 1.083 57.343 56.287 -0.045 0.000 0.822 127 K CB -1.842 30.645 32.500 -0.022 0.000 1.239 127 K HN 0.582 nan 8.250 nan 0.000 0.489 128 Q N 0.046 119.786 119.800 -0.100 0.000 2.061 128 Q HA 0.037 4.398 4.340 0.035 0.000 0.195 128 Q C 0.586 176.524 176.000 -0.103 0.000 0.967 128 Q CA 0.529 56.284 55.803 -0.080 0.000 0.829 128 Q CB 0.159 28.790 28.738 -0.179 0.000 0.900 128 Q HN 0.300 nan 8.270 nan 0.000 0.450 129 L N 2.021 123.043 121.223 -0.335 0.000 2.260 129 L HA 0.244 4.605 4.340 0.035 0.000 0.289 129 L C -0.950 175.884 176.870 -0.060 0.000 1.057 129 L CA -0.108 54.575 54.840 -0.262 0.000 0.811 129 L CB 0.645 42.348 42.059 -0.594 0.000 1.184 129 L HN -0.009 nan 8.230 nan 0.000 0.429 130 I N 6.153 126.767 120.570 0.075 0.000 2.359 130 I HA 0.276 4.467 4.170 0.035 0.000 0.294 130 I C 0.181 176.539 176.117 0.402 0.000 0.987 130 I CA -0.609 60.770 61.300 0.132 0.000 1.225 130 I CB 1.358 39.320 38.000 -0.063 0.000 1.366 130 I HN 0.547 nan 8.210 nan 0.000 0.466 131 L N 7.411 128.836 121.223 0.337 0.000 2.452 131 L HA 0.257 4.618 4.340 0.035 0.000 0.267 131 L C -1.888 175.162 176.870 0.299 0.000 1.188 131 L CA -1.349 53.694 54.840 0.339 0.000 0.821 131 L CB 0.072 42.244 42.059 0.188 0.000 1.102 131 L HN 0.397 nan 8.230 nan 0.000 0.470 132 P HA 0.278 nan 4.420 nan 0.000 0.276 132 P C -1.215 176.208 177.300 0.206 0.000 1.252 132 P CA -0.220 62.906 63.100 0.043 0.000 0.802 132 P CB 0.594 32.204 31.700 -0.150 0.000 1.035 133 F N -1.045 118.951 119.950 0.076 0.000 2.588 133 F HA 0.671 5.229 4.527 0.052 0.000 0.310 133 F C -0.992 174.883 175.800 0.125 0.000 1.082 133 F CA -1.609 56.473 58.000 0.136 0.000 0.929 133 F CB 0.939 40.041 39.000 0.171 0.000 1.254 133 F HN 0.156 nan 8.300 nan 0.000 0.455 134 I N 2.935 123.724 120.570 0.365 0.000 2.428 134 I HA 0.604 4.795 4.170 0.035 0.000 0.296 134 I C -1.175 175.106 176.117 0.274 0.000 0.985 134 I CA -0.994 60.465 61.300 0.264 0.000 1.260 134 I CB 1.454 39.658 38.000 0.340 0.000 1.389 134 I HN 0.576 nan 8.210 nan 0.000 0.484 135 V N 7.814 127.812 119.914 0.139 0.000 2.334 135 V HA 0.383 4.524 4.120 0.035 0.000 0.281 135 V C -0.318 175.774 176.094 -0.003 0.000 1.016 135 V CA -0.669 61.691 62.300 0.100 0.000 0.832 135 V CB 1.077 32.916 31.823 0.026 0.000 0.999 135 V HN 0.643 nan 8.190 nan 0.000 0.439 136 K N 5.784 126.192 120.400 0.012 0.000 2.221 136 K HA 0.552 4.893 4.320 0.035 0.000 0.258 136 K C -2.823 173.749 176.600 -0.047 0.000 0.944 136 K CA -1.974 54.291 56.287 -0.037 0.000 0.823 136 K CB 2.060 34.558 32.500 -0.003 0.000 1.113 136 K HN 0.302 nan 8.250 nan 0.000 0.431 137 P HA -0.082 nan 4.420 nan 0.000 0.267 137 P C 0.372 177.653 177.300 -0.031 0.000 1.200 137 P CA 0.158 63.222 63.100 -0.060 0.000 0.772 137 P CB 0.696 32.342 31.700 -0.089 0.000 0.855 138 E N 2.883 123.083 120.200 0.001 0.000 2.118 138 E HA -0.188 4.183 4.350 0.035 0.000 0.195 138 E C 0.085 176.683 176.600 -0.002 0.000 0.992 138 E CA 1.438 57.846 56.400 0.015 0.000 0.804 138 E CB -0.595 29.130 29.700 0.040 0.000 0.741 138 E HN 0.324 nan 8.360 nan 0.000 0.458 139 N N 0.338 119.030 118.700 -0.014 0.000 2.452 139 N HA 0.148 4.909 4.740 0.035 0.000 0.266 139 N C -0.163 175.301 175.510 -0.076 0.000 1.175 139 N CA 0.739 53.774 53.050 -0.026 0.000 0.945 139 N CB 1.496 39.974 38.487 -0.016 0.000 1.063 139 N HN 0.284 nan 8.380 nan 0.000 0.472 140 A N 2.023 124.807 122.820 -0.060 0.000 2.197 140 A HA 0.060 4.401 4.320 0.035 0.000 0.210 140 A C 0.602 178.119 177.584 -0.112 0.000 1.180 140 A CA 0.544 52.529 52.037 -0.087 0.000 0.846 140 A CB 0.408 19.395 19.000 -0.022 0.000 0.884 140 A HN 0.598 nan 8.150 nan 0.000 0.487 141 Q N -1.593 118.171 119.800 -0.059 0.000 2.320 141 Q HA 0.438 4.799 4.340 0.035 0.000 0.272 141 Q C -0.036 176.000 176.000 0.061 0.000 1.023 141 Q CA 0.402 56.220 55.803 0.025 0.000 0.855 141 Q CB 1.606 30.390 28.738 0.076 0.000 1.367 141 Q HN 0.989 nan 8.270 nan 0.000 0.406 142 G N 2.020 110.892 108.800 0.120 0.000 2.184 142 G HA2 -0.214 3.767 3.960 0.035 0.000 0.206 142 G HA3 -0.214 3.767 3.960 0.035 0.000 0.206 142 G C -0.165 174.901 174.900 0.277 0.000 0.995 142 G CA 0.329 45.532 45.100 0.173 0.000 0.651 142 G HN 0.995 nan 8.290 nan 0.000 0.511 143 T N -2.945 111.724 114.554 0.191 0.000 2.864 143 T HA 0.608 4.979 4.350 0.035 0.000 0.299 143 T C 0.685 175.537 174.700 0.252 0.000 1.166 143 T CA 0.080 62.301 62.100 0.202 0.000 1.007 143 T CB 1.877 70.820 68.868 0.124 0.000 1.219 143 T HN 0.811 nan 8.240 nan 0.000 0.506 144 F N 1.986 122.015 119.950 0.131 0.000 2.126 144 F HA -0.063 4.486 4.527 0.037 0.000 0.299 144 F C 1.868 177.726 175.800 0.097 0.000 1.096 144 F CA 1.729 59.812 58.000 0.138 0.000 1.255 144 F CB -0.502 38.540 39.000 0.069 0.000 0.997 144 F HN 0.532 nan 8.300 nan 0.000 0.479 145 N N 0.825 119.590 118.700 0.109 0.000 2.289 145 N HA -0.119 4.642 4.740 0.035 0.000 0.184 145 N C 1.880 177.296 175.510 -0.156 0.000 1.016 145 N CA 1.166 54.200 53.050 -0.026 0.000 0.872 145 N CB -0.749 37.782 38.487 0.075 0.000 0.973 145 N HN 0.423 nan 8.380 nan 0.000 0.433 146 A N 0.135 122.829 122.820 -0.210 0.000 2.125 146 A HA -0.124 4.217 4.320 0.035 0.000 0.219 146 A C 0.947 178.169 177.584 -0.603 0.000 1.156 146 A CA 1.098 52.895 52.037 -0.401 0.000 0.671 146 A CB -0.391 18.320 19.000 -0.482 0.000 0.794 146 A HN 0.390 nan 8.150 nan 0.000 0.459 147 H N -1.976 116.971 119.070 -0.205 0.000 2.674 147 H HA 0.189 4.766 4.556 0.036 0.000 0.274 147 H C -0.058 175.041 175.328 -0.383 0.000 1.121 147 H CA -0.081 55.819 56.048 -0.247 0.000 1.132 147 H CB 0.201 29.837 29.762 -0.211 0.000 1.606 147 H HN 0.515 nan 8.280 nan 0.000 0.558 148 Q N 1.959 121.558 119.800 -0.335 0.000 2.377 148 Q HA 0.227 4.588 4.340 0.035 0.000 0.249 148 Q C -0.582 175.193 176.000 -0.375 0.000 1.005 148 Q CA -0.192 55.382 55.803 -0.380 0.000 0.912 148 Q CB 0.331 28.882 28.738 -0.313 0.000 1.223 148 Q HN 0.073 nan 8.270 nan 0.000 0.459 149 M N 2.659 121.935 119.600 -0.540 0.000 2.578 149 M HA 0.513 5.014 4.480 0.035 0.000 0.321 149 M C -0.672 175.404 176.300 -0.373 0.000 1.182 149 M CA -0.545 54.441 55.300 -0.524 0.000 0.965 149 M CB 1.653 33.726 32.600 -0.879 0.000 1.694 149 M HN 0.473 nan 8.290 nan 0.000 0.461 150 K N 1.816 122.087 120.400 -0.215 0.000 2.378 150 K HA 0.694 5.035 4.320 0.035 0.000 0.252 150 K C -1.674 174.855 176.600 -0.120 0.000 0.931 150 K CA -0.504 55.686 56.287 -0.163 0.000 0.794 150 K CB 1.823 34.207 32.500 -0.194 0.000 1.181 150 K HN 0.720 nan 8.250 nan 0.000 0.425 151 I N 4.181 124.651 120.570 -0.167 0.000 2.330 151 I HA 0.199 4.389 4.170 0.035 0.000 0.289 151 I C -0.452 175.414 176.117 -0.419 0.000 1.001 151 I CA -1.084 60.056 61.300 -0.265 0.000 1.193 151 I CB 1.779 39.573 38.000 -0.342 0.000 1.345 151 I HN 0.223 nan 8.210 nan 0.000 0.461 152 V N 7.673 127.239 119.914 -0.580 0.000 2.385 152 V HA 0.196 4.337 4.120 0.035 0.000 0.269 152 V C 0.852 176.625 176.094 -0.535 0.000 1.043 152 V CA -0.110 61.794 62.300 -0.659 0.000 0.906 152 V CB 1.389 32.534 31.823 -1.130 0.000 0.995 152 V HN 0.691 nan 8.190 nan 0.000 0.467 153 L N 2.852 123.866 121.223 -0.349 0.000 2.470 153 L HA 0.363 4.723 4.340 0.035 0.000 0.219 153 L C 0.701 177.489 176.870 -0.137 0.000 1.071 153 L CA 0.586 55.283 54.840 -0.239 0.000 0.850 153 L CB 0.273 42.195 42.059 -0.229 0.000 1.040 153 L HN 0.551 nan 8.230 nan 0.000 0.475 154 E N -0.968 119.156 120.200 -0.126 0.000 2.416 154 E HA 0.120 4.491 4.350 0.035 0.000 0.273 154 E C -0.311 176.273 176.600 -0.026 0.000 0.935 154 E CA -0.420 55.949 56.400 -0.052 0.000 0.784 154 E CB 1.608 31.281 29.700 -0.045 0.000 1.301 154 E HN -0.089 nan 8.360 nan 0.000 0.454 155 Q N 0.488 120.302 119.800 0.024 0.000 2.135 155 Q HA -0.215 4.146 4.340 0.035 0.000 0.204 155 Q C 0.644 176.667 176.000 0.039 0.000 0.981 155 Q CA 1.900 57.739 55.803 0.059 0.000 0.856 155 Q CB 0.195 28.967 28.738 0.057 0.000 0.902 155 Q HN 0.393 nan 8.270 nan 0.000 0.425 156 E N -0.717 119.489 120.200 0.009 0.000 2.333 156 E HA -0.093 4.278 4.350 0.035 0.000 0.198 156 E C 1.549 178.142 176.600 -0.013 0.000 1.007 156 E CA 0.992 57.393 56.400 0.002 0.000 0.845 156 E CB -0.309 29.386 29.700 -0.008 0.000 0.766 156 E HN 0.521 nan 8.360 nan 0.000 0.507 157 G N 1.119 109.892 108.800 -0.044 0.000 2.776 157 G HA2 -0.135 3.846 3.960 0.035 0.000 0.209 157 G HA3 -0.135 3.846 3.960 0.035 0.000 0.209 157 G C 1.420 176.283 174.900 -0.063 0.000 1.145 157 G CA 0.482 45.529 45.100 -0.088 0.000 0.791 157 G HN 0.464 nan 8.290 nan 0.000 0.530 158 I N -2.879 117.701 120.570 0.017 0.000 3.251 158 I HA 0.128 4.319 4.170 0.035 0.000 0.277 158 I C 1.298 177.473 176.117 0.097 0.000 1.268 158 I CA 0.483 61.838 61.300 0.092 0.000 1.449 158 I CB 0.009 38.128 38.000 0.199 0.000 1.083 158 I HN -0.211 nan 8.210 nan 0.000 0.464 159 D N 2.273 122.710 120.400 0.062 0.000 2.149 159 D HA -0.166 4.495 4.640 0.035 0.000 0.198 159 D C 1.137 177.492 176.300 0.090 0.000 0.990 159 D CA 1.413 55.459 54.000 0.076 0.000 0.839 159 D CB -0.152 40.675 40.800 0.044 0.000 0.948 159 D HN 0.464 nan 8.370 nan 0.000 0.460 160 D N -0.302 120.131 120.400 0.055 0.000 2.388 160 D HA 0.138 4.799 4.640 0.035 0.000 0.221 160 D C 0.405 176.745 176.300 0.066 0.000 1.133 160 D CA -0.248 53.795 54.000 0.072 0.000 0.831 160 D CB 0.230 41.051 40.800 0.036 0.000 0.962 160 D HN 0.246 nan 8.370 nan 0.000 0.502 161 I N 1.175 121.744 120.570 -0.001 0.000 2.710 161 I HA -0.098 4.093 4.170 0.035 0.000 0.286 161 I C 0.903 176.904 176.117 -0.193 0.000 1.181 161 I CA 0.520 61.693 61.300 -0.211 0.000 1.430 161 I CB 0.421 38.160 38.000 -0.436 0.000 1.367 161 I HN -0.082 nan 8.210 nan 0.000 0.577 162 H N 6.341 125.179 119.070 -0.387 0.000 2.562 162 H HA 0.321 4.896 4.556 0.033 0.000 0.314 162 H C -0.851 174.226 175.328 -0.419 0.000 1.079 162 H CA -0.618 55.271 56.048 -0.266 0.000 1.349 162 H CB 0.816 30.500 29.762 -0.130 0.000 1.432 162 H HN 0.330 nan 8.280 nan 0.000 0.479 163 F N 3.288 123.298 119.950 0.100 0.000 2.470 163 F HA 0.301 4.844 4.527 0.026 0.000 0.329 163 F C -1.516 174.306 175.800 0.037 0.000 1.072 163 F CA -2.111 55.925 58.000 0.061 0.000 0.989 163 F CB 0.680 39.704 39.000 0.040 0.000 1.193 163 F HN 0.475 nan 8.300 nan 0.000 0.481 164 P HA 0.419 nan 4.420 nan 0.000 0.276 164 P C -1.152 176.232 177.300 0.140 0.000 1.244 164 P CA -0.385 62.859 63.100 0.241 0.000 0.801 164 P CB 1.161 32.949 31.700 0.146 0.000 1.006 165 C N -0.158 119.231 119.300 0.149 0.000 3.311 165 C HA 0.675 5.156 4.460 0.035 0.000 0.325 165 C C -0.943 174.105 174.990 0.096 0.000 1.352 165 C CA -1.119 57.936 59.018 0.062 0.000 1.308 165 C CB 0.455 28.166 27.740 -0.047 0.000 1.619 165 C HN 0.594 nan 8.230 nan 0.000 0.469 166 L N 1.547 122.813 121.223 0.071 0.000 2.264 166 L HA 0.672 5.033 4.340 0.035 0.000 0.289 166 L C -0.294 176.653 176.870 0.128 0.000 1.044 166 L CA 0.208 55.104 54.840 0.092 0.000 0.807 166 L CB 0.537 42.633 42.059 0.061 0.000 1.192 166 L HN 0.982 nan 8.230 nan 0.000 0.425 167 C N 4.840 124.238 119.300 0.163 0.000 2.273 167 C HA 0.546 5.027 4.460 0.035 0.000 0.328 167 C C -0.053 175.071 174.990 0.223 0.000 1.275 167 C CA -0.489 58.645 59.018 0.194 0.000 1.704 167 C CB 0.392 28.119 27.740 -0.021 0.000 2.326 167 C HN 0.794 nan 8.230 nan 0.000 0.517 168 Q N 2.107 122.073 119.800 0.277 0.000 2.304 168 Q HA 0.304 4.665 4.340 0.035 0.000 0.270 168 Q C -0.579 175.617 176.000 0.327 0.000 1.035 168 Q CA -0.504 55.440 55.803 0.235 0.000 0.781 168 Q CB 1.021 29.845 28.738 0.142 0.000 1.261 168 Q HN 0.882 nan 8.270 nan 0.000 0.444 169 H N 2.649 121.856 119.070 0.227 0.000 3.094 169 H HA -0.059 4.517 4.556 0.033 0.000 0.320 169 H C -1.634 173.835 175.328 0.234 0.000 1.000 169 H CA 0.823 57.026 56.048 0.259 0.000 1.413 169 H CB 0.278 30.151 29.762 0.186 0.000 1.405 169 H HN 0.568 nan 8.280 nan 0.000 0.586 170 Y N 6.211 126.267 120.300 -0.407 0.000 2.359 170 Y HA 0.225 4.795 4.550 0.033 0.000 0.334 170 Y C -0.603 175.069 175.900 -0.380 0.000 1.058 170 Y CA -0.621 57.324 58.100 -0.259 0.000 1.244 170 Y CB 0.258 38.633 38.460 -0.142 0.000 1.187 170 Y HN 0.520 nan 8.280 nan 0.000 0.510 171 I N 6.277 126.580 120.570 -0.445 0.000 2.336 171 I HA 0.123 4.314 4.170 0.035 0.000 0.292 171 I C -0.498 175.593 176.117 -0.044 0.000 0.991 171 I CA -0.825 60.381 61.300 -0.156 0.000 1.227 171 I CB 1.064 39.008 38.000 -0.093 0.000 1.366 171 I HN 0.638 nan 8.210 nan 0.000 0.466 172 N N 6.469 125.232 118.700 0.104 0.000 2.405 172 N HA 0.067 4.828 4.740 0.035 0.000 0.260 172 N C 0.742 176.306 175.510 0.089 0.000 1.152 172 N CA 0.052 53.168 53.050 0.110 0.000 0.948 172 N CB 0.244 38.777 38.487 0.077 0.000 1.111 172 N HN 0.486 nan 8.380 nan 0.000 0.485 173 H N 0.721 119.778 119.070 -0.021 0.000 2.662 173 H HA 0.252 4.830 4.556 0.036 0.000 0.268 173 H C -0.457 174.870 175.328 -0.002 0.000 1.152 173 H CA -0.523 55.512 56.048 -0.021 0.000 1.072 173 H CB -0.016 29.713 29.762 -0.055 0.000 1.660 173 H HN 0.253 nan 8.280 nan 0.000 0.584 174 N N 1.717 120.320 118.700 -0.162 0.000 2.725 174 N HA -0.259 4.502 4.740 0.035 0.000 0.249 174 N C -0.051 175.371 175.510 -0.147 0.000 1.103 174 N CA 1.293 54.275 53.050 -0.113 0.000 0.707 174 N CB -1.843 36.627 38.487 -0.028 0.000 1.043 174 N HN 0.651 nan 8.380 nan 0.000 0.553 175 N N -1.055 117.441 118.700 -0.339 0.000 2.754 175 N HA -0.214 4.547 4.740 0.035 0.000 0.248 175 N C -1.385 174.101 175.510 -0.040 0.000 1.093 175 N CA 1.443 54.374 53.050 -0.198 0.000 0.699 175 N CB -0.601 37.830 38.487 -0.093 0.000 1.016 175 N HN 0.609 nan 8.380 nan 0.000 0.552 176 K N 0.366 120.799 120.400 0.056 0.000 2.482 176 K HA 0.562 4.903 4.320 0.035 0.000 0.251 176 K C -0.738 175.926 176.600 0.107 0.000 0.936 176 K CA -0.672 55.653 56.287 0.064 0.000 0.791 176 K CB 2.251 34.765 32.500 0.024 0.000 1.213 176 K HN 0.228 nan 8.250 nan 0.000 0.428 177 I N 2.341 122.908 120.570 -0.004 0.000 2.545 177 I HA 0.324 4.515 4.170 0.035 0.000 0.292 177 I C -1.136 174.835 176.117 -0.242 0.000 1.040 177 I CA -1.090 60.137 61.300 -0.121 0.000 1.068 177 I CB 1.784 39.732 38.000 -0.087 0.000 1.251 177 I HN 0.270 nan 8.210 nan 0.000 0.424 178 V N 7.263 126.873 119.914 -0.507 0.000 2.407 178 V HA 0.391 4.532 4.120 0.035 0.000 0.278 178 V C -0.239 175.518 176.094 -0.561 0.000 1.037 178 V CA -0.603 61.310 62.300 -0.645 0.000 0.900 178 V CB 1.309 32.376 31.823 -1.259 0.000 0.983 178 V HN 0.599 nan 8.190 nan 0.000 0.459 179 K N 3.953 124.137 120.400 -0.359 0.000 2.307 179 K HA 0.670 5.011 4.320 0.035 0.000 0.263 179 K C -1.301 175.020 176.600 -0.465 0.000 0.973 179 K CA -0.605 55.412 56.287 -0.450 0.000 0.846 179 K CB 2.214 34.433 32.500 -0.468 0.000 1.100 179 K HN 0.436 nan 8.250 nan 0.000 0.438 180 V N 4.731 124.392 119.914 -0.421 0.000 2.409 180 V HA 0.404 4.545 4.120 0.035 0.000 0.291 180 V C -0.862 175.049 176.094 -0.305 0.000 1.020 180 V CA -0.825 61.379 62.300 -0.161 0.000 0.848 180 V CB 0.397 32.279 31.823 0.098 0.000 0.990 180 V HN 0.533 nan 8.190 nan 0.000 0.430 181 F N 3.062 123.109 119.950 0.162 0.000 2.443 181 F HA 0.649 5.197 4.527 0.036 0.000 0.335 181 F C 0.369 176.315 175.800 0.243 0.000 1.104 181 F CA -0.612 57.443 58.000 0.092 0.000 1.013 181 F CB 1.401 40.436 39.000 0.058 0.000 1.136 181 F HN 0.355 nan 8.300 nan 0.000 0.470 182 C N 4.094 123.633 119.300 0.399 0.000 2.455 182 C HA 0.663 5.144 4.460 0.035 0.000 0.320 182 C C 0.106 175.298 174.990 0.336 0.000 1.226 182 C CA -1.076 58.138 59.018 0.327 0.000 1.569 182 C CB 1.025 28.879 27.740 0.190 0.000 2.200 182 C HN 0.709 nan 8.230 nan 0.000 0.491 183 I N 3.352 124.020 120.570 0.163 0.000 2.750 183 I HA 0.484 4.675 4.170 0.035 0.000 0.279 183 I C 0.965 177.045 176.117 -0.063 0.000 1.206 183 I CA 0.561 61.828 61.300 -0.055 0.000 1.101 183 I CB 0.043 37.832 38.000 -0.352 0.000 1.431 183 I HN 1.079 nan 8.210 nan 0.000 0.551 184 G N 4.340 113.136 108.800 -0.007 0.000 2.556 184 G HA2 -0.371 3.610 3.960 0.035 0.000 0.283 184 G HA3 -0.371 3.610 3.960 0.035 0.000 0.283 184 G C 0.521 175.455 174.900 0.057 0.000 1.177 184 G CA 0.763 45.868 45.100 0.008 0.000 0.978 184 G HN 0.587 nan 8.290 nan 0.000 0.554 185 N N 0.735 119.468 118.700 0.056 0.000 2.512 185 N HA 0.165 4.926 4.740 0.035 0.000 0.183 185 N C 0.502 176.069 175.510 0.095 0.000 1.073 185 N CA 0.976 54.081 53.050 0.091 0.000 0.911 185 N CB 0.102 38.633 38.487 0.074 0.000 0.964 185 N HN 0.474 nan 8.380 nan 0.000 0.447 186 T N 1.698 116.286 114.554 0.057 0.000 2.794 186 T HA 0.307 4.678 4.350 0.035 0.000 0.296 186 T C -0.090 174.716 174.700 0.178 0.000 0.949 186 T CA -0.041 62.106 62.100 0.078 0.000 1.101 186 T CB 0.676 69.519 68.868 -0.041 0.000 0.905 186 T HN 0.035 nan 8.240 nan 0.000 0.516 187 L N 3.138 124.506 121.223 0.242 0.000 2.342 187 L HA 0.665 5.026 4.340 0.035 0.000 0.271 187 L C -0.003 177.015 176.870 0.247 0.000 1.008 187 L CA -1.059 53.980 54.840 0.331 0.000 0.818 187 L CB 2.115 44.450 42.059 0.461 0.000 1.296 187 L HN 0.460 nan 8.230 nan 0.000 0.427 188 K N 2.025 122.617 120.400 0.320 0.000 2.443 188 K HA 0.534 4.875 4.320 0.035 0.000 0.252 188 K C -1.874 174.897 176.600 0.284 0.000 0.933 188 K CA -0.581 55.783 56.287 0.129 0.000 0.792 188 K CB 2.012 34.691 32.500 0.298 0.000 1.185 188 K HN 0.536 nan 8.250 nan 0.000 0.425 189 W N 2.370 123.787 121.300 0.196 0.000 2.962 189 W HA 0.534 5.215 4.660 0.035 0.000 0.341 189 W C -1.434 175.131 176.519 0.077 0.000 1.155 189 W CA -0.720 56.677 57.345 0.087 0.000 1.165 189 W CB 0.606 30.088 29.460 0.037 0.000 1.435 189 W HN 0.673 nan 8.180 nan 0.000 0.546 190 Q N -0.057 119.918 119.800 0.292 0.000 2.630 190 Q HA 0.708 5.069 4.340 0.035 0.000 0.295 190 Q C -1.311 174.735 176.000 0.077 0.000 0.944 190 Q CA -1.029 54.889 55.803 0.191 0.000 0.766 190 Q CB 2.129 30.961 28.738 0.156 0.000 1.471 190 Q HN 0.437 nan 8.270 nan 0.000 0.416 191 T N 1.017 115.601 114.554 0.050 0.000 2.859 191 T HA 0.676 5.047 4.350 0.035 0.000 0.281 191 T C -0.601 174.098 174.700 -0.002 0.000 1.005 191 T CA -0.762 61.330 62.100 -0.014 0.000 1.025 191 T CB 1.081 69.944 68.868 -0.009 0.000 0.977 191 T HN 0.406 nan 8.240 nan 0.000 0.458 192 R N 0.580 121.068 120.500 -0.020 0.000 2.867 192 R HA 0.619 4.980 4.340 0.035 0.000 0.268 192 R C 0.219 176.517 176.300 -0.004 0.000 1.014 192 R CA -1.001 55.097 56.100 -0.004 0.000 0.946 192 R CB 1.385 31.690 30.300 0.009 0.000 1.208 192 R HN 0.812 nan 8.270 nan 0.000 0.477 193 T N -1.821 112.731 114.554 -0.004 0.000 2.734 193 T HA 0.128 4.499 4.350 0.035 0.000 0.314 193 T C 0.616 175.332 174.700 0.027 0.000 1.057 193 T CA -0.187 61.913 62.100 -0.000 0.000 1.047 193 T CB 1.389 70.244 68.868 -0.022 0.000 0.991 193 T HN 0.512 nan 8.240 nan 0.000 0.540 194 S N 0.010 115.740 115.700 0.050 0.000 3.896 194 S HA 0.579 5.070 4.470 0.035 0.000 0.190 194 S C -1.195 173.453 174.600 0.080 0.000 1.171 194 S CA -0.748 57.520 58.200 0.113 0.000 1.368 194 S CB 0.015 63.382 63.200 0.279 0.000 1.688 194 S HN 0.674 nan 8.310 nan 0.000 0.791 195 L N 2.777 124.067 121.223 0.113 0.000 2.354 195 L HA 0.602 4.962 4.340 0.035 0.000 0.264 195 L C -2.433 174.435 176.870 -0.002 0.000 1.008 195 L CA -2.460 52.400 54.840 0.033 0.000 0.819 195 L CB 2.383 44.523 42.059 0.136 0.000 1.339 195 L HN 0.423 nan 8.230 nan 0.000 0.420 196 P HA 0.038 nan 4.420 nan 0.000 0.272 196 P C -1.101 176.259 177.300 0.100 0.000 1.230 196 P CA -0.481 62.661 63.100 0.070 0.000 0.788 196 P CB 0.398 32.190 31.700 0.153 0.000 0.949 197 N N -0.025 118.708 118.700 0.054 0.000 2.407 197 N HA 0.116 4.876 4.740 0.035 0.000 0.250 197 N C 0.065 175.630 175.510 0.091 0.000 1.236 197 N CA 0.077 53.173 53.050 0.077 0.000 0.879 197 N CB 0.006 38.498 38.487 0.009 0.000 1.088 197 N HN 0.243 nan 8.380 nan 0.000 0.450 198 V N -0.055 119.861 119.914 0.004 0.000 2.881 198 V HA 0.593 4.734 4.120 0.035 0.000 0.316 198 V C -0.571 175.392 176.094 -0.219 0.000 1.070 198 V CA -0.756 61.503 62.300 -0.068 0.000 0.976 198 V CB 1.668 33.314 31.823 -0.294 0.000 1.038 198 V HN 0.621 nan 8.190 nan 0.000 0.446 199 H N 1.390 120.428 119.070 -0.053 0.000 2.538 199 H HA 0.626 5.203 4.556 0.036 0.000 0.353 199 H C -0.362 174.926 175.328 -0.066 0.000 1.109 199 H CA -0.573 55.453 56.048 -0.035 0.000 1.192 199 H CB 1.789 31.544 29.762 -0.011 0.000 1.555 199 H HN 0.617 nan 8.280 nan 0.000 0.518 200 R N 2.058 122.582 120.500 0.040 0.000 3.235 200 R HA 0.113 4.474 4.340 0.035 0.000 0.232 200 R C 0.197 176.509 176.300 0.019 0.000 1.475 200 R CA -0.106 55.992 56.100 -0.003 0.000 1.405 200 R CB -0.265 30.027 30.300 -0.014 0.000 1.266 200 R HN 0.739 nan 8.270 nan 0.000 0.650 201 C N -1.427 117.882 119.300 0.016 0.000 2.697 201 C HA 0.438 4.919 4.460 0.035 0.000 0.267 201 C C 1.439 176.424 174.990 -0.008 0.000 1.278 201 C CA 0.251 59.276 59.018 0.012 0.000 1.708 201 C CB -0.356 27.389 27.740 0.007 0.000 1.860 201 C HN 0.836 nan 8.230 nan 0.000 0.589 202 G N 0.865 109.652 108.800 -0.022 0.000 2.545 202 G HA2 -0.089 3.892 3.960 0.035 0.000 0.195 202 G HA3 -0.089 3.892 3.960 0.035 0.000 0.195 202 G C -0.175 174.698 174.900 -0.046 0.000 1.009 202 G CA -0.014 45.069 45.100 -0.028 0.000 0.703 202 G HN 0.383 nan 8.290 nan 0.000 0.479 203 I N 2.005 122.538 120.570 -0.061 0.000 2.710 203 I HA 0.139 4.330 4.170 0.035 0.000 0.286 203 I C 1.441 177.488 176.117 -0.117 0.000 1.181 203 I CA 0.374 61.620 61.300 -0.090 0.000 1.430 203 I CB 1.091 39.025 38.000 -0.110 0.000 1.367 203 I HN 0.070 nan 8.210 nan 0.000 0.577 204 K N 3.741 124.070 120.400 -0.118 0.000 2.211 204 K HA 0.064 4.404 4.320 0.035 0.000 0.201 204 K C 0.526 177.014 176.600 -0.187 0.000 1.052 204 K CA 0.553 56.765 56.287 -0.125 0.000 0.973 204 K CB -0.011 32.435 32.500 -0.089 0.000 0.766 204 K HN 0.798 nan 8.250 nan 0.000 0.466 205 S N -0.877 114.690 115.700 -0.222 0.000 2.587 205 S HA 0.558 5.049 4.470 0.035 0.000 0.269 205 S C -0.653 173.730 174.600 -0.362 0.000 1.154 205 S CA -0.871 57.152 58.200 -0.295 0.000 0.824 205 S CB 1.519 64.572 63.200 -0.244 0.000 1.118 205 S HN -0.032 nan 8.310 nan 0.000 0.462 206 V N -1.605 118.012 119.914 -0.495 0.000 3.130 206 V HA 0.833 4.973 4.120 0.035 0.000 0.310 206 V C -1.658 174.204 176.094 -0.386 0.000 1.158 206 V CA -0.781 61.122 62.300 -0.662 0.000 1.029 206 V CB 1.948 32.820 31.823 -1.585 0.000 1.057 206 V HN 0.999 nan 8.190 nan 0.000 0.436 207 D N 1.447 121.765 120.400 -0.137 0.000 2.575 207 D HA 0.758 5.419 4.640 0.035 0.000 0.236 207 D C -1.299 175.282 176.300 0.467 0.000 1.075 207 D CA 0.150 54.204 54.000 0.090 0.000 0.860 207 D CB 2.851 43.655 40.800 0.007 0.000 1.475 207 D HN 0.784 nan 8.370 nan 0.000 0.474 208 F N -0.927 119.135 119.950 0.185 0.000 2.665 208 F HA 0.378 4.926 4.527 0.034 0.000 0.308 208 F C -1.522 174.331 175.800 0.088 0.000 1.112 208 F CA -1.073 57.049 58.000 0.203 0.000 0.972 208 F CB 1.499 40.662 39.000 0.271 0.000 1.295 208 F HN 0.019 nan 8.300 nan 0.000 0.440 209 N N 2.349 121.094 118.700 0.075 0.000 2.438 209 N HA 0.154 4.915 4.740 0.035 0.000 0.282 209 N C 0.023 175.615 175.510 0.135 0.000 1.037 209 N CA -0.151 52.825 53.050 -0.123 0.000 0.942 209 N CB 1.607 39.956 38.487 -0.229 0.000 1.136 209 N HN 0.966 nan 8.380 nan 0.000 0.481 210 N N 2.222 120.955 118.700 0.054 0.000 2.443 210 N HA -0.098 4.663 4.740 0.035 0.000 0.184 210 N C 0.867 176.451 175.510 0.124 0.000 1.037 210 N CA 1.366 54.561 53.050 0.242 0.000 0.896 210 N CB 0.242 38.847 38.487 0.197 0.000 0.959 210 N HN 0.615 nan 8.380 nan 0.000 0.442 211 Q N -1.894 117.941 119.800 0.058 0.000 2.425 211 Q HA 0.038 4.399 4.340 0.035 0.000 0.204 211 Q C -0.051 176.091 176.000 0.238 0.000 0.933 211 Q CA 0.435 56.294 55.803 0.092 0.000 0.939 211 Q CB 0.437 29.223 28.738 0.081 0.000 1.044 211 Q HN 0.442 nan 8.270 nan 0.000 0.513 212 H N 0.203 119.357 119.070 0.139 0.000 2.511 212 H HA 0.198 4.775 4.556 0.034 0.000 0.228 212 H C 0.409 175.821 175.328 0.140 0.000 1.424 212 H CA -0.108 56.033 56.048 0.155 0.000 1.321 212 H CB 0.274 30.171 29.762 0.225 0.000 1.720 212 H HN 0.177 nan 8.280 nan 0.000 0.512 213 L N 0.822 122.071 121.223 0.043 0.000 2.456 213 L HA -0.144 4.217 4.340 0.035 0.000 0.224 213 L C 2.520 179.326 176.870 -0.106 0.000 1.148 213 L CA 0.791 55.633 54.840 0.002 0.000 0.825 213 L CB -0.059 42.001 42.059 0.001 0.000 0.937 213 L HN 0.505 nan 8.230 nan 0.000 0.450 214 E N -0.357 119.734 120.200 -0.180 0.000 2.331 214 E HA -0.258 4.113 4.350 0.035 0.000 0.199 214 E C 0.873 177.400 176.600 -0.123 0.000 1.008 214 E CA 1.170 57.471 56.400 -0.166 0.000 0.843 214 E CB -0.377 29.176 29.700 -0.244 0.000 0.761 214 E HN 0.467 nan 8.360 nan 0.000 0.507 215 D N 1.527 121.907 120.400 -0.034 0.000 2.203 215 D HA -0.150 4.511 4.640 0.035 0.000 0.199 215 D C 2.016 178.182 176.300 -0.224 0.000 0.997 215 D CA 1.013 55.046 54.000 0.054 0.000 0.863 215 D CB -0.302 40.650 40.800 0.252 0.000 0.928 215 D HN 0.376 nan 8.370 nan 0.000 0.458 216 I N 0.370 120.562 120.570 -0.630 0.000 2.493 216 I HA -0.198 3.993 4.170 0.035 0.000 0.254 216 I C 2.171 177.658 176.117 -1.049 0.000 1.160 216 I CA 0.384 60.749 61.300 -1.559 0.000 1.445 216 I CB -0.124 36.698 38.000 -1.962 0.000 1.086 216 I HN -0.012 nan 8.210 nan 0.000 0.433 217 L N -0.184 120.762 121.223 -0.462 0.000 2.265 217 L HA -0.169 4.192 4.340 0.035 0.000 0.215 217 L C 2.097 178.918 176.870 -0.082 0.000 1.117 217 L CA 0.978 55.728 54.840 -0.149 0.000 0.782 217 L CB -0.421 41.633 42.059 -0.008 0.000 0.914 217 L HN 0.155 nan 8.230 nan 0.000 0.441 218 S N -2.139 113.523 115.700 -0.065 0.000 2.556 218 S HA 0.047 4.538 4.470 0.035 0.000 0.216 218 S C 0.092 174.807 174.600 0.192 0.000 0.970 218 S CA -0.492 57.749 58.200 0.069 0.000 0.912 218 S CB -0.021 63.239 63.200 0.100 0.000 0.790 218 S HN 0.248 nan 8.310 nan 0.000 0.504 219 W N 3.537 124.790 121.300 -0.078 0.000 2.193 219 W HA 0.277 4.958 4.660 0.035 0.000 0.338 219 W C -2.475 174.009 176.519 -0.059 0.000 1.310 219 W CA -2.836 54.459 57.345 -0.083 0.000 1.243 219 W CB -1.078 28.299 29.460 -0.138 0.000 1.165 219 W HN 0.034 nan 8.180 nan 0.000 0.566 220 P HA -0.033 nan 4.420 nan 0.000 0.269 220 P C -0.154 177.187 177.300 0.068 0.000 1.209 220 P CA -0.170 62.971 63.100 0.068 0.000 0.776 220 P CB 0.469 32.175 31.700 0.009 0.000 0.876 221 E N 1.012 121.238 120.200 0.043 0.000 2.502 221 E HA 0.148 4.519 4.350 0.035 0.000 0.261 221 E C 1.042 177.649 176.600 0.011 0.000 0.974 221 E CA 1.022 57.439 56.400 0.029 0.000 0.936 221 E CB -0.402 29.307 29.700 0.015 0.000 0.926 221 E HN 0.737 nan 8.360 nan 0.000 0.459 222 G N 2.466 111.266 108.800 -0.000 0.000 2.284 222 G HA2 -0.289 3.692 3.960 0.035 0.000 0.216 222 G HA3 -0.289 3.692 3.960 0.035 0.000 0.216 222 G C 0.869 175.766 174.900 -0.006 0.000 1.009 222 G CA 0.114 45.197 45.100 -0.028 0.000 0.625 222 G HN 0.481 nan 8.290 nan 0.000 0.501 223 V N 1.164 121.101 119.914 0.039 0.000 2.427 223 V HA 0.216 4.357 4.120 0.035 0.000 0.248 223 V C 1.495 177.700 176.094 0.185 0.000 1.051 223 V CA 1.875 64.219 62.300 0.073 0.000 1.048 223 V CB -0.219 31.613 31.823 0.016 0.000 0.666 223 V HN 0.476 nan 8.190 nan 0.000 0.456 224 I N 0.371 121.039 120.570 0.165 0.000 2.441 224 I HA 0.304 4.495 4.170 0.035 0.000 0.295 224 I C -0.220 175.918 176.117 0.036 0.000 0.994 224 I CA -0.653 60.755 61.300 0.179 0.000 1.144 224 I CB 1.675 39.777 38.000 0.169 0.000 1.314 224 I HN 0.050 nan 8.210 nan 0.000 0.445 225 D N 5.136 125.535 120.400 -0.001 0.000 2.472 225 D HA -0.037 4.624 4.640 0.035 0.000 0.237 225 D C 1.146 177.439 176.300 -0.012 0.000 1.141 225 D CA 0.165 54.107 54.000 -0.097 0.000 0.875 225 D CB 1.001 41.799 40.800 -0.002 0.000 1.192 225 D HN 0.326 nan 8.370 nan 0.000 0.450 226 K N 2.419 122.799 120.400 -0.034 0.000 2.113 226 K HA -0.223 4.118 4.320 0.035 0.000 0.208 226 K C 1.690 178.291 176.600 0.001 0.000 1.047 226 K CA 1.199 57.481 56.287 -0.008 0.000 0.928 226 K CB -0.225 32.264 32.500 -0.018 0.000 0.716 226 K HN 0.533 nan 8.250 nan 0.000 0.446 227 Q N 1.429 121.228 119.800 -0.002 0.000 2.119 227 Q HA -0.117 4.244 4.340 0.035 0.000 0.201 227 Q C 1.240 177.237 176.000 -0.004 0.000 0.972 227 Q CA 1.610 57.410 55.803 -0.005 0.000 0.847 227 Q CB -0.055 28.682 28.738 -0.002 0.000 0.903 227 Q HN 0.198 nan 8.270 nan 0.000 0.433 228 D N -0.410 120.004 120.400 0.024 0.000 2.178 228 D HA -0.094 4.567 4.640 0.035 0.000 0.202 228 D C 1.738 178.057 176.300 0.032 0.000 0.974 228 D CA 0.888 54.909 54.000 0.036 0.000 0.841 228 D CB -0.062 40.798 40.800 0.100 0.000 0.953 228 D HN 0.362 nan 8.370 nan 0.000 0.478 229 I N 0.590 121.206 120.570 0.078 0.000 2.179 229 I HA -0.217 3.974 4.170 0.035 0.000 0.242 229 I C 2.349 178.433 176.117 -0.054 0.000 1.088 229 I CA 0.703 62.059 61.300 0.093 0.000 1.357 229 I CB -0.116 37.954 38.000 0.117 0.000 1.051 229 I HN -0.055 nan 8.210 nan 0.000 0.409 230 I N 1.081 121.623 120.570 -0.046 0.000 2.163 230 I HA -0.312 3.879 4.170 0.035 0.000 0.243 230 I C 2.603 178.650 176.117 -0.118 0.000 1.085 230 I CA 1.907 63.165 61.300 -0.069 0.000 1.347 230 I CB -0.511 37.463 38.000 -0.044 0.000 1.044 230 I HN 0.371 nan 8.210 nan 0.000 0.408 231 E N 0.666 120.792 120.200 -0.123 0.000 2.347 231 E HA -0.168 4.203 4.350 0.035 0.000 0.196 231 E C 1.053 177.508 176.600 -0.242 0.000 1.008 231 E CA 1.343 57.656 56.400 -0.145 0.000 0.852 231 E CB -0.322 29.317 29.700 -0.102 0.000 0.783 231 E HN 0.604 nan 8.360 nan 0.000 0.505 232 N N -0.391 118.064 118.700 -0.408 0.000 2.181 232 N HA 0.126 4.887 4.740 0.035 0.000 0.207 232 N C 1.000 176.002 175.510 -0.846 0.000 1.182 232 N CA 0.101 52.727 53.050 -0.707 0.000 0.893 232 N CB 0.933 38.781 38.487 -1.065 0.000 1.032 232 N HN -0.071 nan 8.380 nan 0.000 0.513 233 S N 0.556 115.922 115.700 -0.556 0.000 2.406 233 S HA 0.013 4.504 4.470 0.035 0.000 0.228 233 S C 2.118 176.593 174.600 -0.209 0.000 1.020 233 S CA 0.846 58.843 58.200 -0.338 0.000 0.965 233 S CB -0.109 63.009 63.200 -0.136 0.000 0.798 233 S HN 0.480 nan 8.310 nan 0.000 0.488 234 A N 3.027 125.734 122.820 -0.189 0.000 1.940 234 A HA -0.161 4.180 4.320 0.035 0.000 0.219 234 A C 1.616 179.126 177.584 -0.123 0.000 1.176 234 A CA 1.853 53.813 52.037 -0.127 0.000 0.631 234 A CB -0.597 18.338 19.000 -0.108 0.000 0.814 234 A HN 0.662 nan 8.150 nan 0.000 0.446 235 N N -1.586 117.015 118.700 -0.164 0.000 2.276 235 N HA 0.076 4.837 4.740 0.035 0.000 0.212 235 N C 0.180 175.618 175.510 -0.120 0.000 1.127 235 N CA 0.093 53.066 53.050 -0.128 0.000 0.834 235 N CB -0.358 38.058 38.487 -0.118 0.000 1.014 235 N HN 0.437 nan 8.380 nan 0.000 0.491 236 R N -0.896 119.528 120.500 -0.127 0.000 3.525 236 R HA -0.220 4.141 4.340 0.035 0.000 0.276 236 R C -0.776 175.559 176.300 0.057 0.000 1.116 236 R CA 0.693 56.772 56.100 -0.036 0.000 0.745 236 R CB -2.742 27.534 30.300 -0.040 0.000 1.185 236 R HN 0.285 nan 8.270 nan 0.000 0.454 237 F N -2.792 117.067 119.950 -0.151 0.000 3.048 237 F HA -0.260 4.288 4.527 0.035 0.000 0.287 237 F C 1.542 177.255 175.800 -0.144 0.000 0.796 237 F CA 1.279 59.174 58.000 -0.176 0.000 1.111 237 F CB -1.602 37.237 39.000 -0.268 0.000 1.320 237 F HN 0.461 nan 8.300 nan 0.000 0.430 238 G N 0.364 109.159 108.800 -0.009 0.000 2.559 238 G HA2 0.243 4.224 3.960 0.035 0.000 0.235 238 G HA3 0.243 4.224 3.960 0.035 0.000 0.235 238 G C 0.178 175.071 174.900 -0.013 0.000 1.266 238 G CA 0.242 45.333 45.100 -0.015 0.000 0.847 238 G HN 0.385 nan 8.290 nan 0.000 0.583 239 S N 0.200 115.901 115.700 0.002 0.000 2.503 239 S HA 0.142 4.633 4.470 0.035 0.000 0.317 239 S C 0.466 175.065 174.600 -0.002 0.000 1.162 239 S CA -0.300 57.905 58.200 0.008 0.000 1.124 239 S CB -0.363 62.852 63.200 0.024 0.000 1.207 239 S HN 0.564 nan 8.310 nan 0.000 0.538 240 K N 4.674 125.066 120.400 -0.014 0.000 2.159 240 K HA 0.380 4.721 4.320 0.035 0.000 0.266 240 K C -0.155 176.440 176.600 -0.010 0.000 0.975 240 K CA -0.930 55.345 56.287 -0.020 0.000 0.865 240 K CB 0.820 33.295 32.500 -0.042 0.000 1.087 240 K HN 0.545 nan 8.250 nan 0.000 0.446 241 I N 4.730 125.297 120.570 -0.004 0.000 2.710 241 I HA 0.044 4.235 4.170 0.035 0.000 0.286 241 I C -0.695 175.421 176.117 -0.003 0.000 1.181 241 I CA 0.391 61.693 61.300 0.004 0.000 1.430 241 I CB 0.244 38.248 38.000 0.007 0.000 1.367 241 I HN 0.586 nan 8.210 nan 0.000 0.577 242 L N 5.610 126.835 121.223 0.003 0.000 2.267 242 L HA 0.501 4.862 4.340 0.035 0.000 0.264 242 L C 0.258 177.136 176.870 0.013 0.000 1.021 242 L CA -1.154 53.686 54.840 0.000 0.000 0.861 242 L CB 0.729 42.785 42.059 -0.005 0.000 1.443 242 L HN 0.483 nan 8.230 nan 0.000 0.475 243 E N 0.572 120.780 120.200 0.013 0.000 2.422 243 E HA -0.056 4.315 4.350 0.035 0.000 0.260 243 E C -0.632 175.997 176.600 0.048 0.000 1.108 243 E CA -0.049 56.366 56.400 0.026 0.000 0.943 243 E CB 0.367 30.079 29.700 0.020 0.000 0.961 243 E HN 0.381 nan 8.360 nan 0.000 0.443 244 D N 2.563 123.007 120.400 0.074 0.000 2.525 244 D HA -0.067 4.594 4.640 0.035 0.000 0.235 244 D C -1.512 174.850 176.300 0.104 0.000 1.137 244 D CA -1.155 52.926 54.000 0.135 0.000 0.868 244 D CB 0.915 41.818 40.800 0.172 0.000 1.180 244 D HN 0.150 nan 8.370 nan 0.000 0.465 245 P HA -0.076 nan 4.420 nan 0.000 0.223 245 P C 1.731 179.028 177.300 -0.004 0.000 1.151 245 P CA 0.752 63.861 63.100 0.016 0.000 0.787 245 P CB 0.271 31.947 31.700 -0.041 0.000 0.788 246 I N -0.632 119.939 120.570 0.002 0.000 2.286 246 I HA -0.168 4.022 4.170 0.035 0.000 0.245 246 I C 2.587 178.718 176.117 0.022 0.000 1.104 246 I CA 1.027 62.321 61.300 -0.009 0.000 1.397 246 I CB -0.751 37.244 38.000 -0.008 0.000 1.072 246 I HN -0.179 nan 8.210 nan 0.000 0.417 247 L N 0.435 121.687 121.223 0.048 0.000 2.131 247 L HA -0.187 4.174 4.340 0.035 0.000 0.210 247 L C 2.276 179.162 176.870 0.025 0.000 1.092 247 L CA 1.217 56.080 54.840 0.039 0.000 0.759 247 L CB -0.410 41.678 42.059 0.048 0.000 0.903 247 L HN 0.308 nan 8.230 nan 0.000 0.435 248 L N -0.440 120.797 121.223 0.023 0.000 2.610 248 L HA -0.012 4.348 4.340 0.035 0.000 0.232 248 L C 0.335 177.212 176.870 0.012 0.000 1.149 248 L CA 0.266 55.115 54.840 0.015 0.000 0.872 248 L CB -0.578 41.488 42.059 0.012 0.000 0.992 248 L HN 0.433 nan 8.230 nan 0.000 0.447 249 N N -1.515 117.191 118.700 0.010 0.000 2.741 249 N HA -0.243 4.518 4.740 0.035 0.000 0.250 249 N C 0.872 176.389 175.510 0.012 0.000 1.115 249 N CA 0.231 53.286 53.050 0.008 0.000 0.724 249 N CB -1.373 37.119 38.487 0.008 0.000 1.090 249 N HN 0.298 nan 8.380 nan 0.000 0.558 250 L N -1.439 119.793 121.223 0.015 0.000 2.162 250 L HA 0.088 4.449 4.340 0.035 0.000 0.205 250 L C 1.364 178.270 176.870 0.060 0.000 1.086 250 L CA 1.232 56.093 54.840 0.035 0.000 0.778 250 L CB 0.186 42.257 42.059 0.020 0.000 0.928 250 L HN 0.401 nan 8.230 nan 0.000 0.446 251 T N -2.318 112.253 114.554 0.028 0.000 2.665 251 T HA 0.437 4.808 4.350 0.035 0.000 0.303 251 T C -1.403 173.261 174.700 -0.059 0.000 1.334 251 T CA -0.183 61.928 62.100 0.019 0.000 1.011 251 T CB 1.541 70.493 68.868 0.140 0.000 1.573 251 T HN 0.124 nan 8.240 nan 0.000 0.492 252 S N -0.285 115.353 115.700 -0.105 0.000 2.632 252 S HA 0.512 5.003 4.470 0.035 0.000 0.289 252 S C 0.856 175.304 174.600 -0.252 0.000 1.115 252 S CA -0.434 57.680 58.200 -0.143 0.000 0.889 252 S CB 1.734 64.878 63.200 -0.092 0.000 1.116 252 S HN 0.917 nan 8.310 nan 0.000 0.486 253 E N 0.979 121.012 120.200 -0.277 0.000 2.085 253 E HA -0.161 4.209 4.350 0.035 0.000 0.194 253 E C 2.059 178.530 176.600 -0.215 0.000 0.994 253 E CA 1.508 57.684 56.400 -0.374 0.000 0.801 253 E CB -0.534 29.061 29.700 -0.175 0.000 0.743 253 E HN 0.795 nan 8.360 nan 0.000 0.453 254 A N 1.026 123.772 122.820 -0.123 0.000 1.902 254 A HA -0.263 4.078 4.320 0.035 0.000 0.217 254 A C 2.080 179.606 177.584 -0.096 0.000 1.181 254 A CA 1.797 53.784 52.037 -0.083 0.000 0.623 254 A CB -0.670 18.293 19.000 -0.061 0.000 0.818 254 A HN 0.489 nan 8.150 nan 0.000 0.443 255 E N -0.544 119.584 120.200 -0.119 0.000 2.058 255 E HA -0.216 4.155 4.350 0.035 0.000 0.194 255 E C 2.057 178.569 176.600 -0.147 0.000 0.997 255 E CA 1.592 57.911 56.400 -0.134 0.000 0.801 255 E CB -0.232 29.382 29.700 -0.144 0.000 0.746 255 E HN 0.651 nan 8.360 nan 0.000 0.450 256 M N -0.080 119.427 119.600 -0.154 0.000 2.117 256 M HA -0.139 4.362 4.480 0.035 0.000 0.262 256 M C 2.461 178.745 176.300 -0.026 0.000 1.065 256 M CA 1.475 56.719 55.300 -0.093 0.000 1.114 256 M CB -0.171 32.312 32.600 -0.195 0.000 1.361 256 M HN 0.058 nan 8.290 nan 0.000 0.408 257 R N 0.068 120.550 120.500 -0.031 0.000 2.075 257 R HA -0.157 4.204 4.340 0.035 0.000 0.232 257 R C 1.820 178.152 176.300 0.053 0.000 1.126 257 R CA 1.774 57.901 56.100 0.045 0.000 0.963 257 R CB -0.487 29.836 30.300 0.039 0.000 0.858 257 R HN 0.400 nan 8.270 nan 0.000 0.435 258 D N 0.685 121.086 120.400 0.002 0.000 2.097 258 D HA -0.180 4.481 4.640 0.035 0.000 0.195 258 D C 1.836 178.162 176.300 0.044 0.000 0.989 258 D CA 0.826 54.836 54.000 0.018 0.000 0.827 258 D CB 0.030 40.811 40.800 -0.032 0.000 0.966 258 D HN 0.018 nan 8.370 nan 0.000 0.456 259 L N 0.513 121.719 121.223 -0.030 0.000 2.017 259 L HA 0.002 4.362 4.340 0.035 0.000 0.208 259 L C 2.206 179.080 176.870 0.006 0.000 1.073 259 L CA 2.260 57.064 54.840 -0.060 0.000 0.745 259 L CB -1.109 40.838 42.059 -0.187 0.000 0.894 259 L HN 0.128 nan 8.230 nan 0.000 0.432 260 A N -1.518 121.333 122.820 0.052 0.000 1.902 260 A HA -0.288 4.053 4.320 0.035 0.000 0.217 260 A C 2.313 179.954 177.584 0.095 0.000 1.181 260 A CA 1.805 53.892 52.037 0.083 0.000 0.623 260 A CB -1.223 17.854 19.000 0.127 0.000 0.818 260 A HN 0.650 nan 8.150 nan 0.000 0.443 261 Y N 0.750 121.056 120.300 0.010 0.000 2.145 261 Y HA -0.206 4.366 4.550 0.037 0.000 0.286 261 Y C 2.240 178.138 175.900 -0.005 0.000 1.145 261 Y CA 2.297 60.401 58.100 0.006 0.000 1.148 261 Y CB -0.242 38.219 38.460 0.002 0.000 0.981 261 Y HN 0.276 nan 8.280 nan 0.000 0.507 262 K N -0.730 119.683 120.400 0.023 0.000 2.057 262 K HA -0.147 4.194 4.320 0.035 0.000 0.207 262 K C 1.991 178.523 176.600 -0.113 0.000 1.049 262 K CA 1.662 57.909 56.287 -0.066 0.000 0.931 262 K CB -0.396 32.105 32.500 0.001 0.000 0.714 262 K HN 0.195 nan 8.250 nan 0.000 0.440 263 V N 1.341 121.213 119.914 -0.070 0.000 2.358 263 V HA -0.225 3.915 4.120 0.035 0.000 0.246 263 V C 2.206 178.251 176.094 -0.081 0.000 1.047 263 V CA 1.604 63.868 62.300 -0.059 0.000 1.035 263 V CB -0.447 31.361 31.823 -0.025 0.000 0.658 263 V HN 0.275 nan 8.190 nan 0.000 0.452 264 R N -0.855 119.585 120.500 -0.100 0.000 2.091 264 R HA -0.182 4.179 4.340 0.035 0.000 0.238 264 R C 2.353 178.555 176.300 -0.163 0.000 1.136 264 R CA 1.859 57.894 56.100 -0.108 0.000 0.959 264 R CB -0.774 29.472 30.300 -0.091 0.000 0.856 264 R HN 0.471 nan 8.270 nan 0.000 0.437 265 C N -0.044 119.087 119.300 -0.282 0.000 2.446 265 C HA -0.009 4.472 4.460 0.035 0.000 0.277 265 C C 2.945 177.846 174.990 -0.148 0.000 1.275 265 C CA 0.658 59.514 59.018 -0.270 0.000 1.727 265 C CB -0.892 26.599 27.740 -0.414 0.000 2.010 265 C HN 0.589 nan 8.230 nan 0.000 0.486 266 A N 0.128 122.874 122.820 -0.123 0.000 1.902 266 A HA -0.085 4.255 4.320 0.035 0.000 0.217 266 A C 1.995 179.547 177.584 -0.054 0.000 1.181 266 A CA 1.527 53.519 52.037 -0.075 0.000 0.623 266 A CB -0.480 18.482 19.000 -0.063 0.000 0.818 266 A HN 0.641 nan 8.150 nan 0.000 0.443 267 L N -1.706 119.485 121.223 -0.053 0.000 2.554 267 L HA 0.236 4.597 4.340 0.035 0.000 0.225 267 L C 1.532 178.387 176.870 -0.025 0.000 1.104 267 L CA 0.424 55.245 54.840 -0.032 0.000 0.866 267 L CB -0.114 41.930 42.059 -0.025 0.000 1.047 267 L HN 0.561 nan 8.230 nan 0.000 0.468 268 G N 1.424 110.200 108.800 -0.039 0.000 2.221 268 G HA2 -0.252 3.728 3.960 0.035 0.000 0.265 268 G HA3 -0.252 3.728 3.960 0.035 0.000 0.265 268 G C -0.186 174.709 174.900 -0.008 0.000 1.041 268 G CA 0.523 45.607 45.100 -0.026 0.000 0.807 268 G HN 0.190 nan 8.290 nan 0.000 0.502 269 V N -0.619 119.285 119.914 -0.016 0.000 2.628 269 V HA 0.695 4.836 4.120 0.035 0.000 0.306 269 V C 0.763 176.857 176.094 0.001 0.000 1.045 269 V CA -0.445 61.856 62.300 0.001 0.000 0.905 269 V CB 1.826 33.648 31.823 -0.001 0.000 0.997 269 V HN 0.260 nan 8.190 nan 0.000 0.436 270 Q N 4.049 123.856 119.800 0.012 0.000 2.387 270 Q HA 0.349 4.710 4.340 0.035 0.000 0.212 270 Q C -0.087 175.923 176.000 0.017 0.000 0.925 270 Q CA 0.755 56.562 55.803 0.006 0.000 0.901 270 Q CB 0.551 29.285 28.738 -0.007 0.000 1.020 270 Q HN 0.642 nan 8.270 nan 0.000 0.545 271 L N 2.201 123.430 121.223 0.011 0.000 2.272 271 L HA 0.399 4.760 4.340 0.035 0.000 0.284 271 L C -0.153 176.767 176.870 0.083 0.000 1.045 271 L CA -0.695 54.165 54.840 0.033 0.000 0.842 271 L CB 0.676 42.642 42.059 -0.156 0.000 1.224 271 L HN 0.166 nan 8.230 nan 0.000 0.430 272 C N 0.338 119.703 119.300 0.109 0.000 3.288 272 C HA 0.957 5.438 4.460 0.035 0.000 0.318 272 C C 0.071 175.094 174.990 0.054 0.000 1.356 272 C CA -0.679 58.380 59.018 0.069 0.000 1.359 272 C CB 1.199 28.967 27.740 0.046 0.000 1.688 272 C HN 0.821 nan 8.230 nan 0.000 0.467 273 G N 0.531 109.353 108.800 0.037 0.000 2.495 273 G HA2 0.758 4.739 3.960 0.035 0.000 0.318 273 G HA3 0.758 4.739 3.960 0.035 0.000 0.318 273 G C -1.438 173.435 174.900 -0.046 0.000 1.257 273 G CA -0.697 44.398 45.100 -0.007 0.000 0.962 273 G HN 0.919 nan 8.290 nan 0.000 0.483 274 I N 1.608 122.116 120.570 -0.102 0.000 2.436 274 I HA 0.288 4.479 4.170 0.035 0.000 0.289 274 I C -1.162 174.910 176.117 -0.075 0.000 1.010 274 I CA -0.871 60.409 61.300 -0.034 0.000 1.098 274 I CB 2.384 40.407 38.000 0.038 0.000 1.266 274 I HN 0.230 nan 8.210 nan 0.000 0.434 275 D N 6.999 127.375 120.400 -0.039 0.000 2.256 275 D HA 0.508 5.169 4.640 0.035 0.000 0.240 275 D C -0.855 175.461 176.300 0.026 0.000 1.062 275 D CA 0.067 54.020 54.000 -0.079 0.000 0.832 275 D CB 1.757 42.517 40.800 -0.066 0.000 1.135 275 D HN 0.278 nan 8.370 nan 0.000 0.484 276 F N 0.932 120.820 119.950 -0.104 0.000 2.599 276 F HA 0.696 5.243 4.527 0.034 0.000 0.311 276 F C -0.970 174.759 175.800 -0.119 0.000 1.076 276 F CA -1.254 56.682 58.000 -0.107 0.000 0.937 276 F CB 1.051 39.998 39.000 -0.088 0.000 1.282 276 F HN 0.246 nan 8.300 nan 0.000 0.460 277 I N -0.274 120.355 120.570 0.098 0.000 3.108 277 I HA 0.718 4.909 4.170 0.035 0.000 0.312 277 I C -1.512 174.678 176.117 0.123 0.000 1.095 277 I CA -1.247 60.037 61.300 -0.026 0.000 1.000 277 I CB 2.688 40.461 38.000 -0.379 0.000 1.229 277 I HN 0.671 nan 8.210 nan 0.000 0.454 278 K N 1.837 122.302 120.400 0.109 0.000 2.427 278 K HA 0.312 4.653 4.320 0.035 0.000 0.252 278 K C -1.199 175.461 176.600 0.099 0.000 0.931 278 K CA -0.663 55.687 56.287 0.105 0.000 0.793 278 K CB 2.544 35.113 32.500 0.115 0.000 1.211 278 K HN 0.641 nan 8.250 nan 0.000 0.426 279 E N 2.328 122.574 120.200 0.076 0.000 2.415 279 E HA -0.102 4.269 4.350 0.035 0.000 0.260 279 E C -0.040 176.603 176.600 0.071 0.000 1.016 279 E CA 0.314 56.762 56.400 0.081 0.000 0.924 279 E CB 0.139 29.883 29.700 0.073 0.000 0.961 279 E HN 0.555 nan 8.360 nan 0.000 0.459 280 N N 4.213 122.956 118.700 0.071 0.000 2.708 280 N HA -0.292 4.469 4.740 0.035 0.000 0.249 280 N C -0.820 174.719 175.510 0.048 0.000 1.097 280 N CA 1.653 54.733 53.050 0.050 0.000 0.710 280 N CB -1.072 37.440 38.487 0.041 0.000 1.032 280 N HN 0.877 nan 8.380 nan 0.000 0.551 281 E N -2.838 117.400 120.200 0.064 0.000 3.370 281 E HA -0.315 4.056 4.350 0.035 0.000 0.291 281 E C -0.517 176.114 176.600 0.051 0.000 0.916 281 E CA 1.256 57.691 56.400 0.059 0.000 0.981 281 E CB -0.904 28.821 29.700 0.042 0.000 1.498 281 E HN 0.731 nan 8.360 nan 0.000 0.452 282 Q N -0.936 118.892 119.800 0.047 0.000 2.413 282 Q HA 0.610 4.971 4.340 0.035 0.000 0.276 282 Q C 0.429 176.446 176.000 0.029 0.000 1.099 282 Q CA -0.241 55.582 55.803 0.034 0.000 0.814 282 Q CB 2.462 31.216 28.738 0.026 0.000 1.379 282 Q HN 0.190 nan 8.270 nan 0.000 0.436 283 G N 1.710 110.519 108.800 0.015 0.000 2.527 283 G HA2 -0.227 3.754 3.960 0.035 0.000 0.227 283 G HA3 -0.227 3.754 3.960 0.035 0.000 0.227 283 G C -0.731 174.160 174.900 -0.015 0.000 1.291 283 G CA -0.786 44.315 45.100 0.001 0.000 0.904 283 G HN 0.583 nan 8.290 nan 0.000 0.577 284 N N 2.549 121.232 118.700 -0.029 0.000 2.454 284 N HA 0.429 5.190 4.740 0.035 0.000 0.254 284 N C -2.274 173.188 175.510 -0.080 0.000 1.228 284 N CA -0.565 52.445 53.050 -0.067 0.000 0.900 284 N CB 0.395 38.844 38.487 -0.062 0.000 1.089 284 N HN 0.337 nan 8.380 nan 0.000 0.449 285 P HA 0.091 nan 4.420 nan 0.000 0.265 285 P C -0.534 176.677 177.300 -0.148 0.000 1.193 285 P CA 0.266 63.197 63.100 -0.282 0.000 0.765 285 P CB 0.497 31.639 31.700 -0.931 0.000 0.823 286 L N 3.246 124.465 121.223 -0.007 0.000 2.316 286 L HA 0.329 4.690 4.340 0.035 0.000 0.280 286 L C -0.226 176.665 176.870 0.035 0.000 1.006 286 L CA -1.103 53.732 54.840 -0.008 0.000 0.836 286 L CB 1.576 43.632 42.059 -0.004 0.000 1.221 286 L HN 0.062 nan 8.230 nan 0.000 0.418 287 V N 4.251 124.169 119.914 0.006 0.000 2.470 287 V HA 0.003 4.144 4.120 0.035 0.000 0.276 287 V C 1.048 177.147 176.094 0.008 0.000 1.040 287 V CA 0.035 62.356 62.300 0.036 0.000 1.008 287 V CB 1.417 33.242 31.823 0.003 0.000 0.990 287 V HN 0.699 nan 8.190 nan 0.000 0.477 288 V N 0.374 120.292 119.914 0.006 0.000 3.661 288 V HA 0.476 4.617 4.120 0.035 0.000 0.271 288 V C 0.216 176.311 176.094 0.002 0.000 1.315 288 V CA 0.443 62.734 62.300 -0.016 0.000 1.072 288 V CB 0.552 32.339 31.823 -0.059 0.000 0.830 288 V HN 0.788 nan 8.190 nan 0.000 0.443 289 D N -0.817 119.588 120.400 0.008 0.000 2.769 289 D HA 0.553 5.214 4.640 0.035 0.000 0.219 289 D C -1.567 174.741 176.300 0.014 0.000 1.245 289 D CA -0.089 53.921 54.000 0.017 0.000 0.801 289 D CB 2.538 43.354 40.800 0.026 0.000 1.598 289 D HN 0.004 nan 8.370 nan 0.000 0.485 290 V N 3.437 123.361 119.914 0.017 0.000 2.577 290 V HA 0.609 4.749 4.120 0.035 0.000 0.303 290 V C -0.561 175.549 176.094 0.027 0.000 1.042 290 V CA -0.930 61.379 62.300 0.016 0.000 0.872 290 V CB 1.892 33.720 31.823 0.008 0.000 0.998 290 V HN 0.504 nan 8.190 nan 0.000 0.423 291 N N 2.117 120.838 118.700 0.034 0.000 2.284 291 N HA 0.495 5.256 4.740 0.035 0.000 0.300 291 N C -0.763 174.779 175.510 0.053 0.000 1.047 291 N CA -0.434 52.648 53.050 0.053 0.000 0.821 291 N CB 2.790 41.321 38.487 0.074 0.000 1.337 291 N HN 0.470 nan 8.380 nan 0.000 0.482 292 V N 3.339 123.281 119.914 0.047 0.000 2.614 292 V HA 0.224 4.365 4.120 0.035 0.000 0.291 292 V C 0.319 176.525 176.094 0.187 0.000 1.049 292 V CA -0.168 62.158 62.300 0.043 0.000 1.038 292 V CB -0.571 31.175 31.823 -0.128 0.000 0.980 292 V HN 0.765 nan 8.190 nan 0.000 0.481 293 F N 7.388 127.368 119.950 0.051 0.000 2.635 293 F HA -0.149 4.398 4.527 0.034 0.000 0.228 293 F C -1.763 174.081 175.800 0.074 0.000 1.029 293 F CA -0.290 57.800 58.000 0.151 0.000 0.907 293 F CB -0.053 39.050 39.000 0.172 0.000 0.893 293 F HN 0.544 nan 8.300 nan 0.000 0.845 294 P HA 0.048 nan 4.420 nan 0.000 0.318 294 P C 0.504 177.786 177.300 -0.030 0.000 1.309 294 P CA 0.628 63.745 63.100 0.027 0.000 0.736 294 P CB 0.504 32.194 31.700 -0.016 0.000 1.440 295 S N -2.539 113.089 115.700 -0.120 0.000 2.453 295 S HA -0.147 4.343 4.470 0.035 0.000 0.231 295 S C 0.660 175.105 174.600 -0.258 0.000 1.005 295 S CA 0.272 58.383 58.200 -0.150 0.000 0.949 295 S CB -1.507 61.622 63.200 -0.118 0.000 0.774 295 S HN 0.389 nan 8.310 nan 0.000 0.510 296 Y N 1.333 121.205 120.300 -0.714 0.000 3.978 296 Y HA -0.214 4.358 4.550 0.036 0.000 0.219 296 Y C 1.513 176.823 175.900 -0.984 0.000 1.153 296 Y CA 0.740 58.199 58.100 -1.069 0.000 1.718 296 Y CB -1.975 36.335 38.460 -0.250 0.000 1.541 296 Y HN 0.648 nan 8.280 nan 0.000 0.640 297 G N -1.795 106.503 108.800 -0.837 0.000 2.176 297 G HA2 0.166 4.147 3.960 0.035 0.000 0.253 297 G HA3 0.166 4.147 3.960 0.035 0.000 0.253 297 G C 0.879 175.686 174.900 -0.156 0.000 0.979 297 G CA 0.636 45.562 45.100 -0.291 0.000 0.641 297 G HN 2.033 nan 8.290 nan 0.000 0.530 298 G N -0.433 108.271 108.800 -0.160 0.000 2.722 298 G HA2 0.309 4.290 3.960 0.035 0.000 0.686 298 G HA3 0.309 4.290 3.960 0.035 0.000 0.686 298 G C 0.145 174.995 174.900 -0.082 0.000 1.282 298 G CA 0.815 45.853 45.100 -0.104 0.000 0.817 298 G HN 1.841 nan 8.290 nan 0.000 0.605 299 K N -1.083 119.277 120.400 -0.066 0.000 4.007 299 K HA -0.090 4.251 4.320 0.035 0.000 0.279 299 K C 0.663 177.258 176.600 -0.009 0.000 0.919 299 K CA 0.859 57.132 56.287 -0.023 0.000 0.800 299 K CB -1.543 30.943 32.500 -0.023 0.000 1.572 299 K HN 2.090 nan 8.250 nan 0.000 0.443 300 V N -1.152 118.780 119.914 0.031 0.000 2.973 300 V HA 0.423 4.564 4.120 0.035 0.000 0.314 300 V C 0.476 176.707 176.094 0.228 0.000 1.066 300 V CA -0.618 61.726 62.300 0.072 0.000 1.021 300 V CB 1.732 33.630 31.823 0.126 0.000 1.076 300 V HN 0.399 nan 8.190 nan 0.000 0.462 301 D N 1.060 121.570 120.400 0.183 0.000 2.371 301 D HA 0.040 4.701 4.640 0.035 0.000 0.256 301 D C 0.558 177.079 176.300 0.369 0.000 1.193 301 D CA -0.031 54.106 54.000 0.229 0.000 0.881 301 D CB 0.968 41.842 40.800 0.123 0.000 1.143 301 D HN 0.669 nan 8.370 nan 0.000 0.473 302 F N 4.271 124.276 119.950 0.092 0.000 2.095 302 F HA -0.230 4.318 4.527 0.035 0.000 0.298 302 F C 1.745 177.530 175.800 -0.025 0.000 1.104 302 F CA 1.522 59.437 58.000 -0.142 0.000 1.232 302 F CB 0.181 38.938 39.000 -0.404 0.000 0.987 302 F HN 0.391 nan 8.300 nan 0.000 0.475 303 D N -0.636 119.808 120.400 0.074 0.000 2.117 303 D HA -0.254 4.407 4.640 0.035 0.000 0.197 303 D C 1.848 178.053 176.300 -0.158 0.000 0.987 303 D CA 1.524 55.473 54.000 -0.085 0.000 0.829 303 D CB -0.958 39.832 40.800 -0.018 0.000 0.961 303 D HN 0.560 nan 8.370 nan 0.000 0.460 304 W N 1.035 122.234 121.300 -0.169 0.000 2.333 304 W HA -0.263 4.417 4.660 0.034 0.000 0.316 304 W C 2.168 178.570 176.519 -0.194 0.000 1.215 304 W CA 1.342 58.587 57.345 -0.167 0.000 1.278 304 W CB -0.831 28.579 29.460 -0.084 0.000 1.154 304 W HN -0.053 nan 8.180 nan 0.000 0.486 305 F N 1.302 121.101 119.950 -0.253 0.000 2.095 305 F HA -0.253 4.294 4.527 0.034 0.000 0.298 305 F C 2.429 177.866 175.800 -0.605 0.000 1.104 305 F CA 3.281 60.958 58.000 -0.539 0.000 1.232 305 F CB -1.044 37.914 39.000 -0.070 0.000 0.987 305 F HN -0.126 nan 8.300 nan 0.000 0.475 306 V N -1.522 118.060 119.914 -0.553 0.000 2.548 306 V HA -0.197 3.944 4.120 0.035 0.000 0.249 306 V C 2.120 177.895 176.094 -0.532 0.000 1.055 306 V CA 2.038 64.008 62.300 -0.550 0.000 1.065 306 V CB -1.126 30.432 31.823 -0.441 0.000 0.681 306 V HN 0.535 nan 8.190 nan 0.000 0.462 307 E N 0.374 120.154 120.200 -0.701 0.000 2.077 307 E HA -0.222 4.149 4.350 0.035 0.000 0.193 307 E C 2.135 178.387 176.600 -0.579 0.000 0.989 307 E CA 1.253 57.224 56.400 -0.716 0.000 0.800 307 E CB 0.004 29.269 29.700 -0.725 0.000 0.746 307 E HN 0.484 nan 8.360 nan 0.000 0.452 308 K N 0.242 120.200 120.400 -0.737 0.000 2.148 308 K HA -0.057 4.284 4.320 0.035 0.000 0.204 308 K C 2.155 178.387 176.600 -0.613 0.000 1.050 308 K CA 0.603 56.470 56.287 -0.701 0.000 0.942 308 K CB -0.443 31.464 32.500 -0.988 0.000 0.724 308 K HN 0.116 nan 8.250 nan 0.000 0.446 309 V N 1.690 121.159 119.914 -0.741 0.000 2.343 309 V HA -0.227 3.914 4.120 0.035 0.000 0.247 309 V C 2.453 178.327 176.094 -0.368 0.000 1.051 309 V CA 1.927 63.879 62.300 -0.580 0.000 1.036 309 V CB -0.788 30.623 31.823 -0.686 0.000 0.654 309 V HN 0.266 nan 8.190 nan 0.000 0.451 310 A N -0.190 122.358 122.820 -0.454 0.000 1.902 310 A HA -0.211 4.130 4.320 0.035 0.000 0.217 310 A C 2.169 179.531 177.584 -0.370 0.000 1.181 310 A CA 2.113 53.753 52.037 -0.662 0.000 0.623 310 A CB -0.601 17.628 19.000 -1.285 0.000 0.818 310 A HN 0.448 nan 8.150 nan 0.000 0.443 311 L N -0.184 120.863 121.223 -0.294 0.000 2.012 311 L HA -0.199 4.162 4.340 0.035 0.000 0.210 311 L C 2.623 179.450 176.870 -0.071 0.000 1.073 311 L CA 2.333 57.089 54.840 -0.140 0.000 0.748 311 L CB -1.046 40.915 42.059 -0.163 0.000 0.891 311 L HN 0.553 nan 8.230 nan 0.000 0.431 312 C N -1.175 118.055 119.300 -0.117 0.000 2.413 312 C HA -0.277 4.204 4.460 0.035 0.000 0.276 312 C C 2.782 177.772 174.990 -0.000 0.000 1.236 312 C CA 1.204 60.180 59.018 -0.070 0.000 1.735 312 C CB -1.245 26.422 27.740 -0.122 0.000 2.031 312 C HN 0.711 nan 8.230 nan 0.000 0.474 313 Y N 2.130 122.386 120.300 -0.073 0.000 2.151 313 Y HA -0.236 4.335 4.550 0.035 0.000 0.284 313 Y C 2.787 178.726 175.900 0.064 0.000 1.166 313 Y CA 2.980 61.088 58.100 0.014 0.000 1.163 313 Y CB -0.660 37.839 38.460 0.064 0.000 0.974 313 Y HN 0.585 nan 8.280 nan 0.000 0.511 314 T N -1.889 112.781 114.554 0.193 0.000 2.788 314 T HA -0.121 4.250 4.350 0.035 0.000 0.268 314 T C 0.816 175.514 174.700 -0.003 0.000 1.044 314 T CA 1.048 63.228 62.100 0.133 0.000 1.139 314 T CB -0.414 68.578 68.868 0.208 0.000 0.867 314 T HN 0.435 nan 8.240 nan 0.000 0.454 315 E N 0.000 120.192 120.200 -0.013 0.000 2.725 315 E HA 0.000 4.371 4.350 0.035 0.000 0.291 315 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 315 E CB 0.000 29.701 29.700 0.001 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440