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 2y01_1_A DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.576 177.584 -0.014 0.000 1.274 33 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 33 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 34 E N 0.506 120.701 120.200 -0.008 0.000 2.204 34 E HA -0.058 4.272 4.350 -0.033 0.000 0.195 34 E C 1.740 178.345 176.600 0.009 0.000 0.990 34 E CA 1.236 57.636 56.400 -0.001 0.000 0.821 34 E CB -0.167 29.532 29.700 -0.001 0.000 0.750 34 E HN 0.579 nan 8.360 nan 0.000 0.477 35 L N 0.172 121.399 121.223 0.007 0.000 2.131 35 L HA -0.137 4.183 4.340 -0.033 0.000 0.206 35 L C 2.342 179.228 176.870 0.027 0.000 1.087 35 L CA 0.181 55.030 54.840 0.014 0.000 0.767 35 L CB -0.192 41.871 42.059 0.008 0.000 0.917 35 L HN 0.159 nan 8.230 nan 0.000 0.441 36 L N -0.304 120.930 121.223 0.020 0.000 2.046 36 L HA -0.206 4.114 4.340 -0.033 0.000 0.208 36 L C 2.821 179.731 176.870 0.068 0.000 1.077 36 L CA 2.032 56.890 54.840 0.029 0.000 0.747 36 L CB -0.750 41.305 42.059 -0.008 0.000 0.896 36 L HN 0.313 nan 8.230 nan 0.000 0.432 37 S N -1.379 114.349 115.700 0.047 0.000 2.355 37 S HA -0.248 4.201 4.470 -0.033 0.000 0.222 37 S C 1.936 176.618 174.600 0.138 0.000 1.031 37 S CA 1.429 59.679 58.200 0.084 0.000 0.993 37 S CB -0.267 62.953 63.200 0.033 0.000 0.859 37 S HN 0.614 nan 8.310 nan 0.000 0.453 38 Q N 0.343 120.192 119.800 0.082 0.000 2.096 38 Q HA -0.207 4.113 4.340 -0.033 0.000 0.204 38 Q C 2.497 178.537 176.000 0.067 0.000 0.982 38 Q CA 1.882 57.723 55.803 0.063 0.000 0.850 38 Q CB -0.269 28.489 28.738 0.033 0.000 0.901 38 Q HN 0.755 nan 8.270 nan 0.000 0.422 39 Q N -0.383 119.465 119.800 0.079 0.000 2.079 39 Q HA -0.209 4.111 4.340 -0.033 0.000 0.200 39 Q C 1.764 177.816 176.000 0.088 0.000 0.974 39 Q CA 1.348 57.190 55.803 0.066 0.000 0.840 39 Q CB -0.184 28.594 28.738 0.066 0.000 0.898 39 Q HN 0.457 nan 8.270 nan 0.000 0.430 40 W N 1.614 122.893 121.300 -0.035 0.000 2.378 40 W HA -0.131 4.509 4.660 -0.033 0.000 0.313 40 W C 1.880 178.374 176.519 -0.041 0.000 1.197 40 W CA 1.751 59.072 57.345 -0.041 0.000 1.304 40 W CB -0.031 29.405 29.460 -0.040 0.000 1.148 40 W HN 0.209 nan 8.180 nan 0.000 0.494 41 E N -0.272 120.036 120.200 0.180 0.000 2.085 41 E HA -0.257 4.073 4.350 -0.033 0.000 0.194 41 E C 2.194 178.727 176.600 -0.111 0.000 0.994 41 E CA 1.504 57.922 56.400 0.031 0.000 0.801 41 E CB -0.541 29.222 29.700 0.106 0.000 0.743 41 E HN 0.350 nan 8.360 nan 0.000 0.453 42 A N 0.888 123.662 122.820 -0.076 0.000 1.930 42 A HA -0.003 4.297 4.320 -0.033 0.000 0.215 42 A C 2.397 179.899 177.584 -0.138 0.000 1.176 42 A CA 1.431 53.416 52.037 -0.087 0.000 0.632 42 A CB -0.708 18.263 19.000 -0.048 0.000 0.819 42 A HN 0.337 nan 8.150 nan 0.000 0.445 43 G N -1.013 107.682 108.800 -0.177 0.000 2.403 43 G HA2 -0.108 3.832 3.960 -0.033 0.000 0.216 43 G HA3 -0.108 3.832 3.960 -0.033 0.000 0.216 43 G C 1.470 176.191 174.900 -0.299 0.000 1.154 43 G CA 1.316 46.292 45.100 -0.205 0.000 0.784 43 G HN 0.367 nan 8.290 nan 0.000 0.538 44 M N 1.252 120.565 119.600 -0.478 0.000 2.175 44 M HA 0.090 4.550 4.480 -0.033 0.000 0.264 44 M C 2.658 178.747 176.300 -0.352 0.000 1.063 44 M CA 1.106 56.061 55.300 -0.575 0.000 1.119 44 M CB -0.302 31.656 32.600 -1.070 0.000 1.377 44 M HN 0.136 nan 8.290 nan 0.000 0.415 45 S N 0.093 115.633 115.700 -0.265 0.000 2.399 45 S HA -0.120 4.330 4.470 -0.033 0.000 0.231 45 S C 1.762 176.285 174.600 -0.130 0.000 1.022 45 S CA 1.191 59.295 58.200 -0.160 0.000 0.983 45 S CB -0.458 62.673 63.200 -0.115 0.000 0.803 45 S HN 0.427 nan 8.310 nan 0.000 0.480 46 L N 0.733 121.873 121.223 -0.138 0.000 2.109 46 L HA 0.071 4.391 4.340 -0.033 0.000 0.207 46 L C 2.026 178.833 176.870 -0.103 0.000 1.086 46 L CA 0.957 55.734 54.840 -0.105 0.000 0.760 46 L CB -0.356 41.643 42.059 -0.100 0.000 0.910 46 L HN 0.257 nan 8.230 nan 0.000 0.437 47 L N -1.335 119.806 121.223 -0.138 0.000 2.044 47 L HA -0.153 4.167 4.340 -0.033 0.000 0.205 47 L C 2.308 179.117 176.870 -0.101 0.000 1.075 47 L CA 1.744 56.508 54.840 -0.127 0.000 0.747 47 L CB -0.490 41.463 42.059 -0.177 0.000 0.903 47 L HN 0.181 nan 8.230 nan 0.000 0.435 48 M N -0.315 119.215 119.600 -0.117 0.000 2.108 48 M HA -0.157 4.303 4.480 -0.033 0.000 0.261 48 M C 2.428 178.714 176.300 -0.023 0.000 1.066 48 M CA 1.855 57.120 55.300 -0.059 0.000 1.107 48 M CB -1.809 30.754 32.600 -0.061 0.000 1.356 48 M HN 0.441 nan 8.290 nan 0.000 0.406 49 A N 0.004 122.797 122.820 -0.045 0.000 1.933 49 A HA -0.149 4.151 4.320 -0.033 0.000 0.218 49 A C 2.242 179.811 177.584 -0.026 0.000 1.175 49 A CA 1.413 53.429 52.037 -0.035 0.000 0.628 49 A CB -0.873 18.100 19.000 -0.045 0.000 0.814 49 A HN 0.442 nan 8.150 nan 0.000 0.444 50 L N -0.106 121.098 121.223 -0.032 0.000 2.017 50 L HA -0.096 4.224 4.340 -0.033 0.000 0.208 50 L C 2.343 179.208 176.870 -0.009 0.000 1.073 50 L CA 1.965 56.790 54.840 -0.026 0.000 0.745 50 L CB -0.611 41.427 42.059 -0.035 0.000 0.894 50 L HN 0.132 nan 8.230 nan 0.000 0.432 51 V N -0.862 119.054 119.914 0.004 0.000 2.287 51 V HA -0.311 3.789 4.120 -0.033 0.000 0.248 51 V C 2.551 178.670 176.094 0.042 0.000 1.053 51 V CA 1.795 64.118 62.300 0.038 0.000 1.027 51 V CB -0.640 31.233 31.823 0.083 0.000 0.646 51 V HN 0.376 nan 8.190 nan 0.000 0.447 52 V N -0.562 119.374 119.914 0.036 0.000 2.252 52 V HA -0.318 3.782 4.120 -0.033 0.000 0.249 52 V C 2.366 178.466 176.094 0.009 0.000 1.056 52 V CA 2.378 64.693 62.300 0.024 0.000 1.022 52 V CB -0.612 31.215 31.823 0.008 0.000 0.641 52 V HN 0.441 nan 8.190 nan 0.000 0.445 53 L N -1.071 120.151 121.223 -0.002 0.000 2.012 53 L HA -0.188 4.132 4.340 -0.033 0.000 0.210 53 L C 2.255 179.119 176.870 -0.011 0.000 1.073 53 L CA 1.740 56.574 54.840 -0.010 0.000 0.748 53 L CB -0.481 41.568 42.059 -0.017 0.000 0.891 53 L HN 0.285 nan 8.230 nan 0.000 0.431 54 L N -0.673 120.544 121.223 -0.008 0.000 2.046 54 L HA -0.199 4.121 4.340 -0.033 0.000 0.208 54 L C 2.236 179.101 176.870 -0.009 0.000 1.077 54 L CA 1.791 56.622 54.840 -0.015 0.000 0.747 54 L CB -0.442 41.611 42.059 -0.009 0.000 0.896 54 L HN 0.219 nan 8.230 nan 0.000 0.432 55 I N -2.046 118.531 120.570 0.011 0.000 2.252 55 I HA -0.236 3.914 4.170 -0.033 0.000 0.245 55 I C 2.207 178.338 176.117 0.023 0.000 1.102 55 I CA 0.871 62.186 61.300 0.025 0.000 1.385 55 I CB -0.255 37.772 38.000 0.044 0.000 1.064 55 I HN 0.039 nan 8.210 nan 0.000 0.414 56 V N 0.785 120.708 119.914 0.015 0.000 2.346 56 V HA -0.174 3.926 4.120 -0.033 0.000 0.244 56 V C 2.669 178.766 176.094 0.007 0.000 1.037 56 V CA 1.752 64.061 62.300 0.016 0.000 1.029 56 V CB -0.926 30.903 31.823 0.010 0.000 0.663 56 V HN 0.436 nan 8.190 nan 0.000 0.454 57 A N 0.873 123.686 122.820 -0.011 0.000 1.851 57 A HA -0.123 4.177 4.320 -0.033 0.000 0.216 57 A C 2.462 180.015 177.584 -0.050 0.000 1.195 57 A CA 2.133 54.153 52.037 -0.029 0.000 0.622 57 A CB -1.514 17.461 19.000 -0.042 0.000 0.831 57 A HN 0.514 nan 8.150 nan 0.000 0.444 58 G N -0.292 108.468 108.800 -0.067 0.000 2.505 58 G HA2 -0.327 3.613 3.960 -0.033 0.000 0.220 58 G HA3 -0.327 3.613 3.960 -0.033 0.000 0.220 58 G C 1.459 176.343 174.900 -0.028 0.000 1.145 58 G CA 1.257 46.296 45.100 -0.101 0.000 0.761 58 G HN 0.562 nan 8.290 nan 0.000 0.571 59 N N -0.111 118.606 118.700 0.029 0.000 2.368 59 N HA -0.012 4.708 4.740 -0.033 0.000 0.176 59 N C 2.342 177.916 175.510 0.107 0.000 1.021 59 N CA 0.631 53.736 53.050 0.092 0.000 0.888 59 N CB 0.077 38.622 38.487 0.097 0.000 0.995 59 N HN 0.186 nan 8.380 nan 0.000 0.437 60 V N 2.146 122.103 119.914 0.071 0.000 2.343 60 V HA -0.180 3.920 4.120 -0.033 0.000 0.247 60 V C 2.471 178.631 176.094 0.110 0.000 1.051 60 V CA 1.188 63.534 62.300 0.076 0.000 1.036 60 V CB -0.461 31.389 31.823 0.045 0.000 0.654 60 V HN 0.224 nan 8.190 nan 0.000 0.451 61 L N -0.576 120.700 121.223 0.088 0.000 2.042 61 L HA -0.199 4.121 4.340 -0.033 0.000 0.210 61 L C 2.463 179.577 176.870 0.407 0.000 1.076 61 L CA 1.380 56.315 54.840 0.158 0.000 0.749 61 L CB -0.576 41.411 42.059 -0.120 0.000 0.893 61 L HN 0.205 nan 8.230 nan 0.000 0.432 62 V N -0.006 120.147 119.914 0.398 0.000 2.343 62 V HA -0.292 3.808 4.120 -0.033 0.000 0.247 62 V C 2.235 178.538 176.094 0.348 0.000 1.051 62 V CA 1.843 64.447 62.300 0.506 0.000 1.036 62 V CB -0.277 31.806 31.823 0.434 0.000 0.654 62 V HN 0.324 nan 8.190 nan 0.000 0.451 63 I N 0.310 121.021 120.570 0.236 0.000 2.252 63 I HA -0.174 3.976 4.170 -0.033 0.000 0.245 63 I C 2.642 178.841 176.117 0.136 0.000 1.102 63 I CA 1.400 62.797 61.300 0.162 0.000 1.385 63 I CB -0.578 37.493 38.000 0.118 0.000 1.064 63 I HN 0.263 nan 8.210 nan 0.000 0.414 64 A N 0.766 123.673 122.820 0.144 0.000 1.930 64 A HA -0.121 4.179 4.320 -0.033 0.000 0.217 64 A C 2.538 180.190 177.584 0.112 0.000 1.175 64 A CA 1.713 53.818 52.037 0.114 0.000 0.627 64 A CB -0.798 18.269 19.000 0.111 0.000 0.815 64 A HN 0.416 nan 8.150 nan 0.000 0.443 65 A N -0.170 122.756 122.820 0.176 0.000 1.933 65 A HA -0.077 4.223 4.320 -0.033 0.000 0.218 65 A C 2.112 179.690 177.584 -0.009 0.000 1.175 65 A CA 1.600 53.696 52.037 0.098 0.000 0.628 65 A CB -0.516 18.575 19.000 0.152 0.000 0.814 65 A HN 0.507 nan 8.150 nan 0.000 0.444 66 I N -0.791 119.804 120.570 0.042 0.000 2.333 66 I HA -0.083 4.067 4.170 -0.033 0.000 0.246 66 I C 2.576 178.684 176.117 -0.015 0.000 1.106 66 I CA 0.900 62.192 61.300 -0.014 0.000 1.411 66 I CB -0.512 37.521 38.000 0.056 0.000 1.082 66 I HN 0.382 nan 8.210 nan 0.000 0.420 67 G N -0.009 108.802 108.800 0.018 0.000 2.535 67 G HA2 -0.197 3.743 3.960 -0.033 0.000 0.218 67 G HA3 -0.197 3.743 3.960 -0.033 0.000 0.218 67 G C 1.260 176.157 174.900 -0.006 0.000 1.122 67 G CA 1.114 46.219 45.100 0.008 0.000 0.769 67 G HN 0.508 nan 8.290 nan 0.000 0.549 68 S N -1.537 114.155 115.700 -0.013 0.000 3.009 68 S HA 0.311 4.761 4.470 -0.033 0.000 0.254 68 S C 0.011 174.587 174.600 -0.039 0.000 1.004 68 S CA -0.214 57.975 58.200 -0.017 0.000 1.119 68 S CB 0.691 63.892 63.200 0.002 0.000 1.075 68 S HN -0.041 nan 8.310 nan 0.000 0.618 69 T N 2.307 116.821 114.554 -0.065 0.000 3.008 69 T HA 0.340 4.669 4.350 -0.033 0.000 0.328 69 T C 0.348 174.989 174.700 -0.099 0.000 1.020 69 T CA -0.421 61.622 62.100 -0.094 0.000 1.043 69 T CB 1.639 70.418 68.868 -0.148 0.000 1.010 69 T HN -0.023 nan 8.240 nan 0.000 0.466 70 Q N 1.528 121.282 119.800 -0.075 0.000 2.112 70 Q HA -0.172 4.148 4.340 -0.033 0.000 0.206 70 Q C 2.341 178.292 176.000 -0.082 0.000 0.987 70 Q CA 1.502 57.265 55.803 -0.068 0.000 0.858 70 Q CB -0.171 28.536 28.738 -0.051 0.000 0.905 70 Q HN 0.446 nan 8.270 nan 0.000 0.420 71 R N 0.077 120.519 120.500 -0.096 0.000 2.170 71 R HA -0.081 4.239 4.340 -0.033 0.000 0.242 71 R C 0.969 177.179 176.300 -0.151 0.000 1.145 71 R CA 1.294 57.328 56.100 -0.111 0.000 0.984 71 R CB -0.258 29.972 30.300 -0.116 0.000 0.869 71 R HN 0.341 nan 8.270 nan 0.000 0.455 72 L N -0.044 121.067 121.223 -0.186 0.000 2.667 72 L HA 0.216 4.536 4.340 -0.033 0.000 0.232 72 L C 0.759 177.540 176.870 -0.147 0.000 1.138 72 L CA 0.087 54.784 54.840 -0.238 0.000 0.921 72 L CB 0.193 42.021 42.059 -0.385 0.000 1.180 72 L HN 0.179 nan 8.230 nan 0.000 0.487 73 Q N 0.487 120.224 119.800 -0.106 0.000 2.244 73 Q HA 0.052 4.372 4.340 -0.033 0.000 0.239 73 Q C 0.822 176.780 176.000 -0.071 0.000 0.890 73 Q CA -0.203 55.553 55.803 -0.079 0.000 0.964 73 Q CB 0.188 28.887 28.738 -0.066 0.000 1.076 73 Q HN 0.415 nan 8.270 nan 0.000 0.447 74 T N -3.442 111.071 114.554 -0.068 0.000 2.680 74 T HA 0.069 4.399 4.350 -0.033 0.000 0.314 74 T C 1.247 175.901 174.700 -0.076 0.000 1.045 74 T CA -0.344 61.727 62.100 -0.049 0.000 1.025 74 T CB 0.706 69.558 68.868 -0.027 0.000 1.000 74 T HN 0.205 nan 8.240 nan 0.000 0.535 75 L N 0.193 121.377 121.223 -0.066 0.000 2.095 75 L HA -0.022 4.298 4.340 -0.033 0.000 0.204 75 L C 3.239 179.939 176.870 -0.284 0.000 1.080 75 L CA 1.195 55.932 54.840 -0.172 0.000 0.759 75 L CB -1.110 40.894 42.059 -0.091 0.000 0.914 75 L HN 0.819 nan 8.230 nan 0.000 0.439 76 T N -0.209 114.320 114.554 -0.041 0.000 2.737 76 T HA -0.164 4.166 4.350 -0.033 0.000 0.269 76 T C 1.588 176.312 174.700 0.041 0.000 1.040 76 T CA 1.449 63.609 62.100 0.100 0.000 1.142 76 T CB -0.276 68.679 68.868 0.145 0.000 0.861 76 T HN 0.258 nan 8.240 nan 0.000 0.456 77 N N 0.788 119.476 118.700 -0.021 0.000 2.494 77 N HA 0.142 4.862 4.740 -0.033 0.000 0.182 77 N C 1.617 177.112 175.510 -0.024 0.000 1.076 77 N CA 0.299 53.353 53.050 0.006 0.000 0.908 77 N CB -0.327 38.161 38.487 0.003 0.000 0.967 77 N HN 0.379 nan 8.380 nan 0.000 0.449 78 L N -0.728 120.399 121.223 -0.159 0.000 2.109 78 L HA -0.046 4.274 4.340 -0.033 0.000 0.207 78 L C 1.474 178.300 176.870 -0.073 0.000 1.086 78 L CA 0.770 55.501 54.840 -0.181 0.000 0.760 78 L CB -0.285 41.576 42.059 -0.331 0.000 0.910 78 L HN 0.020 nan 8.230 nan 0.000 0.437 79 F N -0.321 119.677 119.950 0.080 0.000 2.186 79 F HA -0.191 4.312 4.527 -0.040 0.000 0.299 79 F C 2.427 178.287 175.800 0.100 0.000 1.090 79 F CA 0.663 58.715 58.000 0.087 0.000 1.307 79 F CB -0.705 38.334 39.000 0.066 0.000 1.019 79 F HN -0.060 nan 8.300 nan 0.000 0.489 80 I N -0.150 120.570 120.570 0.250 0.000 2.226 80 I HA -0.265 3.885 4.170 -0.033 0.000 0.245 80 I C 2.238 178.476 176.117 0.203 0.000 1.100 80 I CA 1.609 63.026 61.300 0.195 0.000 1.374 80 I CB -1.764 36.289 38.000 0.087 0.000 1.057 80 I HN 0.157 nan 8.210 nan 0.000 0.413 81 T N 0.120 114.774 114.554 0.166 0.000 2.759 81 T HA -0.171 4.159 4.350 -0.033 0.000 0.269 81 T C 2.156 176.974 174.700 0.196 0.000 1.042 81 T CA 1.885 64.080 62.100 0.158 0.000 1.140 81 T CB -0.209 68.719 68.868 0.100 0.000 0.864 81 T HN 0.308 nan 8.240 nan 0.000 0.455 82 S N 0.322 116.170 115.700 0.246 0.000 2.368 82 S HA -0.082 4.368 4.470 -0.033 0.000 0.224 82 S C 2.213 177.044 174.600 0.384 0.000 1.029 82 S CA 0.893 59.309 58.200 0.361 0.000 0.988 82 S CB -0.638 62.828 63.200 0.442 0.000 0.838 82 S HN 0.330 nan 8.310 nan 0.000 0.462 83 L N 1.554 122.945 121.223 0.280 0.000 2.046 83 L HA 0.064 4.384 4.340 -0.033 0.000 0.208 83 L C 2.980 179.997 176.870 0.245 0.000 1.077 83 L CA 1.877 56.852 54.840 0.225 0.000 0.747 83 L CB -1.813 40.358 42.059 0.185 0.000 0.896 83 L HN 0.677 nan 8.230 nan 0.000 0.432 84 A N -2.384 120.581 122.820 0.242 0.000 1.972 84 A HA -0.244 4.056 4.320 -0.033 0.000 0.219 84 A C 2.413 180.116 177.584 0.198 0.000 1.169 84 A CA 1.941 54.108 52.037 0.217 0.000 0.635 84 A CB -1.200 17.930 19.000 0.217 0.000 0.810 84 A HN 0.695 nan 8.150 nan 0.000 0.446 85 C N -1.226 118.204 119.300 0.217 0.000 2.440 85 C HA 0.115 4.555 4.460 -0.033 0.000 0.278 85 C C 3.302 178.453 174.990 0.268 0.000 1.295 85 C CA 0.598 59.724 59.018 0.180 0.000 1.738 85 C CB -1.262 26.536 27.740 0.096 0.000 1.987 85 C HN 0.716 nan 8.230 nan 0.000 0.492 86 A N 0.824 123.902 122.820 0.431 0.000 1.883 86 A HA -0.220 4.080 4.320 -0.033 0.000 0.217 86 A C 1.806 179.545 177.584 0.258 0.000 1.186 86 A CA 2.199 54.495 52.037 0.432 0.000 0.624 86 A CB -0.590 18.587 19.000 0.294 0.000 0.822 86 A HN 0.551 nan 8.150 nan 0.000 0.444 87 D N -0.633 119.899 120.400 0.220 0.000 2.144 87 D HA -0.091 4.529 4.640 -0.033 0.000 0.200 87 D C 1.805 178.185 176.300 0.133 0.000 0.978 87 D CA 0.976 55.081 54.000 0.175 0.000 0.833 87 D CB -0.291 40.609 40.800 0.167 0.000 0.961 87 D HN 0.330 nan 8.370 nan 0.000 0.470 88 L N 0.683 121.983 121.223 0.130 0.000 2.141 88 L HA -0.107 4.213 4.340 -0.033 0.000 0.209 88 L C 2.123 179.041 176.870 0.081 0.000 1.094 88 L CA 1.181 56.076 54.840 0.092 0.000 0.763 88 L CB -0.301 41.808 42.059 0.084 0.000 0.908 88 L HN -0.151 nan 8.230 nan 0.000 0.437 89 V N -1.704 118.272 119.914 0.104 0.000 2.548 89 V HA -0.193 3.907 4.120 -0.033 0.000 0.249 89 V C 2.456 178.593 176.094 0.071 0.000 1.055 89 V CA 1.260 63.615 62.300 0.092 0.000 1.065 89 V CB -0.230 31.670 31.823 0.129 0.000 0.681 89 V HN 0.285 nan 8.190 nan 0.000 0.462 90 V N 1.107 121.059 119.914 0.065 0.000 2.295 90 V HA -0.183 3.917 4.120 -0.033 0.000 0.246 90 V C 2.635 178.725 176.094 -0.007 0.000 1.049 90 V CA 2.297 64.597 62.300 -0.000 0.000 1.024 90 V CB -1.277 30.563 31.823 0.028 0.000 0.648 90 V HN 0.603 nan 8.190 nan 0.000 0.447 91 G N -0.721 108.098 108.800 0.032 0.000 2.422 91 G HA2 -0.174 3.766 3.960 -0.033 0.000 0.218 91 G HA3 -0.174 3.766 3.960 -0.033 0.000 0.218 91 G C 1.551 176.466 174.900 0.024 0.000 1.146 91 G CA 0.777 45.895 45.100 0.030 0.000 0.769 91 G HN 0.478 nan 8.290 nan 0.000 0.547 92 L N -0.998 120.245 121.223 0.033 0.000 2.307 92 L HA 0.341 4.661 4.340 -0.033 0.000 0.211 92 L C 2.328 179.227 176.870 0.048 0.000 1.099 92 L CA 0.310 55.164 54.840 0.025 0.000 0.816 92 L CB 0.092 42.168 42.059 0.028 0.000 0.952 92 L HN 0.180 nan 8.230 nan 0.000 0.455 93 L N -2.965 118.320 121.223 0.103 0.000 2.678 93 L HA 0.091 4.411 4.340 -0.033 0.000 0.211 93 L C 2.068 179.156 176.870 0.364 0.000 1.043 93 L CA -0.024 54.961 54.840 0.243 0.000 0.881 93 L CB 0.168 42.357 42.059 0.217 0.000 1.361 93 L HN -0.193 nan 8.230 nan 0.000 0.484 94 V N 0.005 120.025 119.914 0.178 0.000 2.244 94 V HA -0.216 3.884 4.120 -0.033 0.000 0.244 94 V C 2.332 178.521 176.094 0.158 0.000 1.042 94 V CA 1.779 64.171 62.300 0.153 0.000 1.006 94 V CB -0.203 31.471 31.823 -0.248 0.000 0.641 94 V HN 0.147 nan 8.190 nan 0.000 0.446 95 V N 0.282 120.151 119.914 -0.074 0.000 2.307 95 V HA -0.117 3.983 4.120 -0.033 0.000 0.245 95 V C 0.105 176.274 176.094 0.124 0.000 1.045 95 V CA 2.324 64.608 62.300 -0.028 0.000 1.024 95 V CB -1.738 30.091 31.823 0.010 0.000 0.651 95 V HN 0.491 nan 8.190 nan 0.000 0.449 96 P HA -0.167 nan 4.420 nan 0.000 0.216 96 P C 1.609 178.834 177.300 -0.127 0.000 1.153 96 P CA 1.688 64.748 63.100 -0.066 0.000 0.858 96 P CB -0.126 31.458 31.700 -0.194 0.000 0.789 97 F N -0.399 119.468 119.950 -0.138 0.000 2.113 97 F HA -0.055 4.452 4.527 -0.034 0.000 0.297 97 F C 2.593 178.218 175.800 -0.293 0.000 1.103 97 F CA 1.980 59.762 58.000 -0.365 0.000 1.248 97 F CB -1.453 37.142 39.000 -0.675 0.000 0.999 97 F HN -0.074 nan 8.300 nan 0.000 0.475 98 G N -0.641 108.221 108.800 0.102 0.000 2.422 98 G HA2 -0.192 3.748 3.960 -0.033 0.000 0.218 98 G HA3 -0.192 3.748 3.960 -0.033 0.000 0.218 98 G C 1.888 177.081 174.900 0.488 0.000 1.146 98 G CA 0.810 46.118 45.100 0.346 0.000 0.769 98 G HN 0.462 nan 8.290 nan 0.000 0.547 99 A N 1.093 124.163 122.820 0.416 0.000 1.865 99 A HA -0.132 4.168 4.320 -0.033 0.000 0.217 99 A C 2.694 180.368 177.584 0.150 0.000 1.191 99 A CA 3.105 55.304 52.037 0.270 0.000 0.623 99 A CB -1.404 17.688 19.000 0.152 0.000 0.826 99 A HN 0.639 nan 8.150 nan 0.000 0.444 100 T N -2.030 112.585 114.554 0.102 0.000 2.849 100 T HA -0.149 4.180 4.350 -0.033 0.000 0.270 100 T C 1.669 176.426 174.700 0.096 0.000 1.066 100 T CA 1.628 63.779 62.100 0.086 0.000 1.130 100 T CB -0.386 68.577 68.868 0.159 0.000 0.864 100 T HN 0.266 nan 8.240 nan 0.000 0.481 101 L N 0.752 122.077 121.223 0.169 0.000 2.095 101 L HA 0.255 4.575 4.340 -0.033 0.000 0.204 101 L C 2.576 179.601 176.870 0.258 0.000 1.080 101 L CA 1.082 56.060 54.840 0.231 0.000 0.759 101 L CB -0.586 41.673 42.059 0.333 0.000 0.914 101 L HN 0.152 nan 8.230 nan 0.000 0.439 102 V N -1.174 118.916 119.914 0.293 0.000 2.270 102 V HA -0.234 3.866 4.120 -0.033 0.000 0.245 102 V C 2.469 178.745 176.094 0.304 0.000 1.043 102 V CA 1.680 64.154 62.300 0.289 0.000 1.014 102 V CB -0.395 31.536 31.823 0.180 0.000 0.645 102 V HN 0.296 nan 8.190 nan 0.000 0.447 103 V N -0.108 119.904 119.914 0.163 0.000 2.307 103 V HA -0.160 3.940 4.120 -0.033 0.000 0.245 103 V C 2.450 178.681 176.094 0.229 0.000 1.045 103 V CA 1.790 64.168 62.300 0.131 0.000 1.024 103 V CB -0.637 31.181 31.823 -0.009 0.000 0.651 103 V HN 0.434 nan 8.190 nan 0.000 0.449 104 R N -0.358 120.223 120.500 0.135 0.000 2.300 104 R HA 0.216 4.536 4.340 -0.033 0.000 0.199 104 R C 1.812 178.160 176.300 0.081 0.000 0.920 104 R CA 0.809 56.957 56.100 0.079 0.000 1.046 104 R CB -0.146 30.146 30.300 -0.013 0.000 0.984 104 R HN 0.614 nan 8.270 nan 0.000 0.493 105 G N 1.414 110.290 108.800 0.127 0.000 2.184 105 G HA2 -0.325 3.615 3.960 -0.033 0.000 0.264 105 G HA3 -0.325 3.615 3.960 -0.033 0.000 0.264 105 G C 0.363 175.322 174.900 0.098 0.000 0.975 105 G CA 1.126 46.288 45.100 0.104 0.000 0.642 105 G HN 0.531 nan 8.290 nan 0.000 0.536 106 T N -4.144 110.460 114.554 0.082 0.000 2.787 106 T HA 0.531 4.861 4.350 -0.033 0.000 0.297 106 T C -0.734 174.035 174.700 0.115 0.000 1.221 106 T CA -0.439 61.725 62.100 0.107 0.000 1.006 106 T CB 1.989 70.892 68.868 0.059 0.000 1.328 106 T HN 0.832 nan 8.240 nan 0.000 0.509 107 W N 2.669 123.967 121.300 -0.003 0.000 2.358 107 W HA 0.390 5.029 4.660 -0.034 0.000 0.307 107 W C -0.406 176.018 176.519 -0.158 0.000 1.203 107 W CA -0.975 56.355 57.345 -0.025 0.000 1.279 107 W CB 0.499 30.005 29.460 0.076 0.000 1.264 107 W HN 0.681 nan 8.180 nan 0.000 0.474 108 L N 5.501 126.105 121.223 -1.031 0.000 2.592 108 L HA 0.014 4.334 4.340 -0.033 0.000 0.227 108 L C 0.770 177.005 176.870 -1.059 0.000 1.127 108 L CA 0.550 54.713 54.840 -1.128 0.000 0.884 108 L CB -0.094 41.033 42.059 -1.554 0.000 1.065 108 L HN 0.513 nan 8.230 nan 0.000 0.457 109 W N 0.030 120.951 121.300 -0.632 0.000 3.008 109 W HA 0.498 5.138 4.660 -0.032 0.000 0.355 109 W C 1.176 177.840 176.519 0.242 0.000 1.095 109 W CA 0.129 57.349 57.345 -0.207 0.000 1.738 109 W CB 0.458 29.733 29.460 -0.308 0.000 1.091 109 W HN 0.070 nan 8.180 nan 0.000 0.574 110 G N 0.629 109.742 108.800 0.522 0.000 2.756 110 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.678 110 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.678 110 G C 0.585 175.814 174.900 0.549 0.000 1.349 110 G CA -0.277 45.114 45.100 0.486 0.000 0.847 110 G HN -0.054 nan 8.290 nan 0.000 0.548 111 S N -0.699 115.222 115.700 0.367 0.000 2.348 111 S HA -0.036 4.414 4.470 -0.033 0.000 0.221 111 S C 2.024 176.786 174.600 0.271 0.000 1.033 111 S CA 2.253 60.620 58.200 0.278 0.000 1.010 111 S CB -0.371 62.977 63.200 0.245 0.000 0.891 111 S HN 0.863 nan 8.310 nan 0.000 0.442 112 F N 2.527 122.587 119.950 0.184 0.000 2.025 112 F HA -0.147 4.360 4.527 -0.034 0.000 0.297 112 F C 1.847 177.730 175.800 0.138 0.000 1.132 112 F CA 1.533 59.620 58.000 0.145 0.000 1.191 112 F CB -0.697 38.384 39.000 0.135 0.000 0.963 112 F HN 0.100 nan 8.300 nan 0.000 0.481 113 L N -0.407 120.879 121.223 0.104 0.000 2.187 113 L HA -0.271 4.049 4.340 -0.033 0.000 0.213 113 L C 2.848 179.737 176.870 0.031 0.000 1.100 113 L CA 1.195 56.037 54.840 0.004 0.000 0.765 113 L CB -0.983 41.254 42.059 0.296 0.000 0.904 113 L HN 0.537 nan 8.230 nan 0.000 0.437 114 c N 0.367 118.986 118.600 0.031 0.000 2.446 114 c HA -0.119 4.431 4.570 -0.033 0.000 0.277 114 c C 2.561 176.428 174.090 -0.372 0.000 1.275 114 c CA 0.902 56.934 56.329 -0.495 0.000 1.727 114 c CB -0.480 41.580 42.510 -0.749 0.000 2.010 114 c HN 0.532 nan 8.230 nan 0.000 0.486 115 E N 0.141 120.157 120.200 -0.307 0.000 2.072 115 E HA -0.169 4.161 4.350 -0.033 0.000 0.190 115 E C 1.988 178.323 176.600 -0.442 0.000 0.982 115 E CA 1.177 57.352 56.400 -0.376 0.000 0.803 115 E CB -0.317 29.251 29.700 -0.219 0.000 0.755 115 E HN 0.596 nan 8.360 nan 0.000 0.453 116 L N 0.363 121.301 121.223 -0.476 0.000 2.046 116 L HA -0.161 4.159 4.340 -0.033 0.000 0.208 116 L C 2.044 178.705 176.870 -0.349 0.000 1.077 116 L CA 1.720 56.308 54.840 -0.419 0.000 0.747 116 L CB -0.532 41.199 42.059 -0.547 0.000 0.896 116 L HN 0.282 nan 8.230 nan 0.000 0.432 117 W N 0.159 121.142 121.300 -0.528 0.000 2.358 117 W HA -0.196 4.444 4.660 -0.033 0.000 0.303 117 W C 2.314 178.534 176.519 -0.498 0.000 1.208 117 W CA 2.357 59.398 57.345 -0.507 0.000 1.274 117 W CB -0.748 28.423 29.460 -0.481 0.000 1.138 117 W HN 0.085 nan 8.180 nan 0.000 0.515 118 T N 0.180 114.253 114.554 -0.802 0.000 2.708 118 T HA -0.234 4.096 4.350 -0.033 0.000 0.266 118 T C 1.995 176.120 174.700 -0.959 0.000 1.037 118 T CA 2.142 63.565 62.100 -1.128 0.000 1.146 118 T CB -0.846 67.299 68.868 -1.205 0.000 0.865 118 T HN 0.120 nan 8.240 nan 0.000 0.435 119 S N 1.280 116.506 115.700 -0.791 0.000 2.368 119 S HA -0.088 4.362 4.470 -0.033 0.000 0.226 119 S C 2.024 176.139 174.600 -0.809 0.000 1.044 119 S CA 1.206 58.897 58.200 -0.848 0.000 1.062 119 S CB -0.605 62.037 63.200 -0.929 0.000 0.931 119 S HN 0.364 nan 8.310 nan 0.000 0.440 120 L N 1.083 121.941 121.223 -0.607 0.000 2.131 120 L HA -0.151 4.168 4.340 -0.033 0.000 0.210 120 L C 2.417 179.057 176.870 -0.382 0.000 1.092 120 L CA 1.232 55.843 54.840 -0.382 0.000 0.759 120 L CB -0.578 41.356 42.059 -0.208 0.000 0.903 120 L HN 0.288 nan 8.230 nan 0.000 0.435 121 D N 0.143 120.207 120.400 -0.559 0.000 2.084 121 D HA -0.146 4.474 4.640 -0.033 0.000 0.194 121 D C 2.161 178.234 176.300 -0.378 0.000 0.990 121 D CA 1.333 55.040 54.000 -0.489 0.000 0.826 121 D CB 0.044 40.415 40.800 -0.714 0.000 0.971 121 D HN 0.041 nan 8.370 nan 0.000 0.453 122 V N 1.015 120.668 119.914 -0.435 0.000 2.332 122 V HA -0.227 3.873 4.120 -0.033 0.000 0.248 122 V C 2.712 178.646 176.094 -0.266 0.000 1.055 122 V CA 1.589 63.707 62.300 -0.304 0.000 1.038 122 V CB -0.717 30.952 31.823 -0.257 0.000 0.651 122 V HN 0.234 nan 8.190 nan 0.000 0.450 123 L N 0.161 121.201 121.223 -0.305 0.000 1.971 123 L HA -0.220 4.100 4.340 -0.033 0.000 0.215 123 L C 2.450 179.216 176.870 -0.174 0.000 1.072 123 L CA 2.480 57.197 54.840 -0.205 0.000 0.758 123 L CB -0.929 41.048 42.059 -0.136 0.000 0.889 123 L HN 0.374 nan 8.230 nan 0.000 0.433 124 C N -1.894 117.332 119.300 -0.124 0.000 2.429 124 C HA -0.138 4.302 4.460 -0.033 0.000 0.277 124 C C 2.888 177.813 174.990 -0.108 0.000 1.262 124 C CA 0.971 59.950 59.018 -0.066 0.000 1.733 124 C CB -0.994 26.763 27.740 0.028 0.000 2.010 124 C HN 0.600 nan 8.230 nan 0.000 0.483 125 V N 0.792 120.595 119.914 -0.185 0.000 2.427 125 V HA -0.184 3.916 4.120 -0.033 0.000 0.248 125 V C 2.402 178.383 176.094 -0.189 0.000 1.051 125 V CA 2.736 64.872 62.300 -0.273 0.000 1.048 125 V CB -0.745 30.593 31.823 -0.809 0.000 0.666 125 V HN 0.654 nan 8.190 nan 0.000 0.456 126 T N 0.856 115.278 114.554 -0.219 0.000 2.652 126 T HA -0.166 4.164 4.350 -0.033 0.000 0.267 126 T C 2.025 176.550 174.700 -0.292 0.000 1.039 126 T CA 1.862 63.830 62.100 -0.219 0.000 1.153 126 T CB -0.696 68.058 68.868 -0.190 0.000 0.863 126 T HN 0.672 nan 8.240 nan 0.000 0.428 127 A N 1.231 123.806 122.820 -0.409 0.000 1.940 127 A HA -0.106 4.194 4.320 -0.033 0.000 0.219 127 A C 2.615 179.917 177.584 -0.471 0.000 1.176 127 A CA 1.978 53.619 52.037 -0.659 0.000 0.631 127 A CB -0.861 17.354 19.000 -1.309 0.000 0.814 127 A HN 0.431 nan 8.150 nan 0.000 0.446 128 S N -0.590 114.933 115.700 -0.296 0.000 2.348 128 S HA -0.134 4.316 4.470 -0.033 0.000 0.221 128 S C 1.878 176.204 174.600 -0.458 0.000 1.033 128 S CA 1.422 59.474 58.200 -0.246 0.000 1.010 128 S CB -0.395 62.809 63.200 0.007 0.000 0.891 128 S HN 0.536 nan 8.310 nan 0.000 0.442 129 I N 2.122 122.425 120.570 -0.444 0.000 2.315 129 I HA -0.117 4.033 4.170 -0.033 0.000 0.248 129 I C 2.043 177.943 176.117 -0.362 0.000 1.117 129 I CA 1.402 62.402 61.300 -0.499 0.000 1.404 129 I CB -0.523 37.328 38.000 -0.249 0.000 1.071 129 I HN 0.274 nan 8.210 nan 0.000 0.419 130 E N -0.593 119.422 120.200 -0.308 0.000 2.072 130 E HA -0.187 4.143 4.350 -0.033 0.000 0.191 130 E C 2.033 178.474 176.600 -0.266 0.000 0.985 130 E CA 1.821 58.061 56.400 -0.267 0.000 0.801 130 E CB -0.217 29.329 29.700 -0.255 0.000 0.750 130 E HN 0.491 nan 8.360 nan 0.000 0.452 131 T N 1.707 116.093 114.554 -0.280 0.000 2.746 131 T HA -0.115 4.215 4.350 -0.033 0.000 0.267 131 T C 1.996 176.555 174.700 -0.235 0.000 1.039 131 T CA 0.772 62.736 62.100 -0.227 0.000 1.142 131 T CB -0.189 68.594 68.868 -0.141 0.000 0.866 131 T HN 0.080 nan 8.240 nan 0.000 0.444 132 L N 0.395 121.457 121.223 -0.268 0.000 2.079 132 L HA -0.137 4.183 4.340 -0.033 0.000 0.210 132 L C 2.926 179.672 176.870 -0.206 0.000 1.081 132 L CA 0.848 55.544 54.840 -0.240 0.000 0.752 132 L CB -0.776 41.079 42.059 -0.340 0.000 0.896 132 L HN 0.382 nan 8.230 nan 0.000 0.433 133 C N -0.882 118.285 119.300 -0.222 0.000 2.413 133 C HA -0.169 4.271 4.460 -0.033 0.000 0.277 133 C C 2.833 177.709 174.990 -0.190 0.000 1.228 133 C CA 0.829 59.738 59.018 -0.182 0.000 1.731 133 C CB -0.559 27.076 27.740 -0.176 0.000 2.042 133 C HN 0.354 nan 8.230 nan 0.000 0.468 134 V N 0.981 120.740 119.914 -0.259 0.000 2.252 134 V HA -0.291 3.809 4.120 -0.033 0.000 0.249 134 V C 2.102 177.955 176.094 -0.402 0.000 1.056 134 V CA 2.446 64.522 62.300 -0.373 0.000 1.022 134 V CB -0.620 30.871 31.823 -0.553 0.000 0.641 134 V HN 0.539 nan 8.190 nan 0.000 0.445 135 I N 0.222 120.581 120.570 -0.351 0.000 2.194 135 I HA -0.304 3.846 4.170 -0.033 0.000 0.246 135 I C 2.609 178.694 176.117 -0.053 0.000 1.093 135 I CA 1.685 62.897 61.300 -0.146 0.000 1.355 135 I CB -0.550 37.432 38.000 -0.030 0.000 1.046 135 I HN 0.317 nan 8.210 nan 0.000 0.413 136 A N 0.569 123.347 122.820 -0.071 0.000 1.930 136 A HA -0.149 4.151 4.320 -0.033 0.000 0.217 136 A C 2.277 179.862 177.584 0.002 0.000 1.175 136 A CA 1.451 53.469 52.037 -0.032 0.000 0.627 136 A CB -0.726 18.239 19.000 -0.058 0.000 0.815 136 A HN 0.399 nan 8.150 nan 0.000 0.443 137 I N -0.445 120.110 120.570 -0.026 0.000 2.353 137 I HA -0.207 3.943 4.170 -0.033 0.000 0.248 137 I C 2.226 178.410 176.117 0.112 0.000 1.119 137 I CA 1.696 63.016 61.300 0.033 0.000 1.417 137 I CB -0.319 37.671 38.000 -0.017 0.000 1.078 137 I HN 0.459 nan 8.210 nan 0.000 0.421 138 D N 0.757 121.206 120.400 0.081 0.000 2.123 138 D HA -0.219 4.401 4.640 -0.033 0.000 0.196 138 D C 2.341 178.721 176.300 0.133 0.000 0.992 138 D CA 1.367 55.497 54.000 0.217 0.000 0.833 138 D CB 0.159 41.130 40.800 0.285 0.000 0.954 138 D HN 0.002 nan 8.370 nan 0.000 0.455 139 R N -0.724 119.817 120.500 0.068 0.000 2.090 139 R HA -0.118 4.202 4.340 -0.033 0.000 0.228 139 R C 2.177 178.473 176.300 -0.006 0.000 1.110 139 R CA 0.774 56.870 56.100 -0.006 0.000 0.973 139 R CB -1.128 29.180 30.300 0.014 0.000 0.869 139 R HN 0.443 nan 8.270 nan 0.000 0.440 140 Y N 1.242 121.511 120.300 -0.052 0.000 2.181 140 Y HA -0.201 4.327 4.550 -0.036 0.000 0.288 140 Y C 2.161 178.040 175.900 -0.034 0.000 1.146 140 Y CA 1.239 59.308 58.100 -0.052 0.000 1.164 140 Y CB -0.381 38.050 38.460 -0.049 0.000 0.982 140 Y HN -0.081 nan 8.280 nan 0.000 0.515 141 L N 0.297 121.551 121.223 0.052 0.000 1.989 141 L HA -0.192 4.128 4.340 -0.033 0.000 0.211 141 L C 2.619 179.431 176.870 -0.096 0.000 1.071 141 L CA 2.191 57.059 54.840 0.046 0.000 0.749 141 L CB -1.161 41.073 42.059 0.291 0.000 0.890 141 L HN 0.296 nan 8.230 nan 0.000 0.431 142 A N -1.242 121.382 122.820 -0.328 0.000 2.019 142 A HA -0.195 4.105 4.320 -0.033 0.000 0.219 142 A C 2.322 179.723 177.584 -0.306 0.000 1.164 142 A CA 1.955 53.614 52.037 -0.629 0.000 0.644 142 A CB -0.749 17.666 19.000 -0.975 0.000 0.805 142 A HN 0.517 nan 8.150 nan 0.000 0.449 143 I N -0.787 119.631 120.570 -0.252 0.000 3.228 143 I HA -0.087 4.063 4.170 -0.033 0.000 0.279 143 I C 2.329 178.319 176.117 -0.211 0.000 1.221 143 I CA 1.595 62.775 61.300 -0.200 0.000 1.458 143 I CB 0.278 38.170 38.000 -0.180 0.000 1.105 143 I HN 0.524 nan 8.210 nan 0.000 0.445 144 T N -3.985 110.394 114.554 -0.292 0.000 3.034 144 T HA 0.175 4.505 4.350 -0.033 0.000 0.248 144 T C 0.855 175.477 174.700 -0.130 0.000 1.040 144 T CA 0.021 61.960 62.100 -0.267 0.000 1.107 144 T CB 0.140 68.722 68.868 -0.477 0.000 0.932 144 T HN 0.065 nan 8.240 nan 0.000 0.474 145 S N 2.675 118.325 115.700 -0.084 0.000 2.128 145 S HA 0.398 4.848 4.470 -0.033 0.000 0.157 145 S C -2.341 172.308 174.600 0.082 0.000 1.650 145 S CA -0.904 57.310 58.200 0.022 0.000 1.269 145 S CB 1.440 64.671 63.200 0.052 0.000 1.227 145 S HN 0.204 nan 8.310 nan 0.000 0.405 146 P HA -0.089 nan 4.420 nan 0.000 0.218 146 P C 1.051 178.475 177.300 0.207 0.000 1.148 146 P CA 0.786 63.943 63.100 0.094 0.000 0.822 146 P CB 0.101 31.839 31.700 0.063 0.000 0.784 147 F N -0.165 119.823 119.950 0.062 0.000 2.219 147 F HA 0.056 4.574 4.527 -0.015 0.000 0.294 147 F C 2.320 178.161 175.800 0.068 0.000 1.086 147 F CA 0.902 58.938 58.000 0.061 0.000 1.330 147 F CB -0.173 38.846 39.000 0.031 0.000 1.047 147 F HN -0.342 nan 8.300 nan 0.000 0.495 148 R N -0.736 119.824 120.500 0.099 0.000 2.096 148 R HA -0.229 4.090 4.340 -0.033 0.000 0.235 148 R C 2.147 178.434 176.300 -0.022 0.000 1.127 148 R CA 1.629 57.734 56.100 0.009 0.000 0.968 148 R CB -1.205 29.139 30.300 0.074 0.000 0.861 148 R HN 0.425 nan 8.270 nan 0.000 0.440 149 Y N 1.583 121.845 120.300 -0.063 0.000 2.165 149 Y HA -0.327 4.219 4.550 -0.006 0.000 0.286 149 Y C 2.571 178.409 175.900 -0.103 0.000 1.155 149 Y CA 2.248 60.315 58.100 -0.055 0.000 1.164 149 Y CB -0.222 38.224 38.460 -0.023 0.000 0.978 149 Y HN 0.054 nan 8.280 nan 0.000 0.513 150 Q N 0.281 120.048 119.800 -0.055 0.000 2.135 150 Q HA -0.173 4.147 4.340 -0.033 0.000 0.204 150 Q C 2.189 178.006 176.000 -0.306 0.000 0.981 150 Q CA 2.355 58.050 55.803 -0.180 0.000 0.856 150 Q CB -0.412 28.176 28.738 -0.250 0.000 0.902 150 Q HN 0.540 nan 8.270 nan 0.000 0.425 151 S N -1.781 113.696 115.700 -0.372 0.000 2.548 151 S HA 0.150 4.600 4.470 -0.033 0.000 0.215 151 S C 1.610 176.083 174.600 -0.211 0.000 0.976 151 S CA -0.007 58.013 58.200 -0.300 0.000 0.908 151 S CB 0.130 63.130 63.200 -0.333 0.000 0.781 151 S HN 0.342 nan 8.310 nan 0.000 0.519 152 L N -0.058 121.027 121.223 -0.230 0.000 2.269 152 L HA 0.358 4.678 4.340 -0.033 0.000 0.200 152 L C 0.892 177.625 176.870 -0.229 0.000 1.069 152 L CA 0.406 55.132 54.840 -0.190 0.000 0.804 152 L CB -0.103 41.864 42.059 -0.154 0.000 0.987 152 L HN 0.310 nan 8.230 nan 0.000 0.468 153 M N 1.734 121.099 119.600 -0.392 0.000 2.108 153 M HA 0.187 4.647 4.480 -0.033 0.000 0.347 153 M C 0.052 176.198 176.300 -0.258 0.000 1.326 153 M CA 0.325 55.389 55.300 -0.394 0.000 1.126 153 M CB 0.354 32.480 32.600 -0.791 0.000 1.606 153 M HN 0.182 nan 8.290 nan 0.000 0.462 154 T N 0.645 115.105 114.554 -0.156 0.000 2.907 154 T HA 0.576 4.906 4.350 -0.033 0.000 0.290 154 T C 1.101 175.747 174.700 -0.090 0.000 1.066 154 T CA -0.944 61.090 62.100 -0.111 0.000 1.012 154 T CB 2.046 70.862 68.868 -0.087 0.000 1.184 154 T HN 0.674 nan 8.240 nan 0.000 0.522 155 R N 0.246 120.699 120.500 -0.079 0.000 2.081 155 R HA -0.025 4.295 4.340 -0.033 0.000 0.235 155 R C 2.668 178.935 176.300 -0.056 0.000 1.131 155 R CA 1.399 57.453 56.100 -0.076 0.000 0.960 155 R CB -0.952 29.309 30.300 -0.065 0.000 0.856 155 R HN 0.788 nan 8.270 nan 0.000 0.436 156 A N 1.480 124.274 122.820 -0.043 0.000 1.902 156 A HA -0.164 4.136 4.320 -0.033 0.000 0.217 156 A C 2.136 179.713 177.584 -0.012 0.000 1.181 156 A CA 1.187 53.208 52.037 -0.026 0.000 0.623 156 A CB -0.331 18.654 19.000 -0.024 0.000 0.818 156 A HN 0.218 nan 8.150 nan 0.000 0.443 157 R N -0.693 119.796 120.500 -0.018 0.000 2.073 157 R HA -0.010 4.310 4.340 -0.033 0.000 0.229 157 R C 2.542 178.871 176.300 0.048 0.000 1.120 157 R CA 1.055 57.158 56.100 0.006 0.000 0.967 157 R CB -0.513 29.779 30.300 -0.014 0.000 0.862 157 R HN 0.500 nan 8.270 nan 0.000 0.436 158 A N 1.910 124.745 122.820 0.025 0.000 1.917 158 A HA -0.241 4.059 4.320 -0.033 0.000 0.219 158 A C 1.989 179.623 177.584 0.084 0.000 1.182 158 A CA 1.617 53.681 52.037 0.045 0.000 0.633 158 A CB -0.371 18.512 19.000 -0.196 0.000 0.819 158 A HN 0.224 nan 8.150 nan 0.000 0.448 159 K N -0.644 119.773 120.400 0.028 0.000 2.063 159 K HA -0.100 4.200 4.320 -0.033 0.000 0.208 159 K C 1.901 178.550 176.600 0.083 0.000 1.048 159 K CA 1.514 57.830 56.287 0.048 0.000 0.928 159 K CB -0.388 32.121 32.500 0.014 0.000 0.713 159 K HN 0.342 nan 8.250 nan 0.000 0.442 160 V N 1.748 121.704 119.914 0.071 0.000 2.343 160 V HA -0.250 3.850 4.120 -0.033 0.000 0.247 160 V C 2.170 178.328 176.094 0.106 0.000 1.051 160 V CA 1.607 63.950 62.300 0.073 0.000 1.036 160 V CB -0.413 31.439 31.823 0.048 0.000 0.654 160 V HN 0.271 nan 8.190 nan 0.000 0.451 161 I N -0.257 120.398 120.570 0.141 0.000 2.127 161 I HA -0.298 3.852 4.170 -0.033 0.000 0.241 161 I C 2.339 178.569 176.117 0.188 0.000 1.075 161 I CA 1.998 63.396 61.300 0.162 0.000 1.334 161 I CB -0.417 37.728 38.000 0.242 0.000 1.040 161 I HN 0.216 nan 8.210 nan 0.000 0.405 162 I N 0.068 120.803 120.570 0.276 0.000 2.151 162 I HA -0.376 3.774 4.170 -0.033 0.000 0.243 162 I C 2.688 179.004 176.117 0.333 0.000 1.080 162 I CA 1.469 62.964 61.300 0.326 0.000 1.339 162 I CB -0.421 37.778 38.000 0.331 0.000 1.039 162 I HN 0.394 nan 8.210 nan 0.000 0.409 163 C N 0.024 119.459 119.300 0.226 0.000 2.446 163 C HA -0.145 4.294 4.460 -0.033 0.000 0.277 163 C C 3.009 178.112 174.990 0.188 0.000 1.275 163 C CA 1.526 60.664 59.018 0.200 0.000 1.727 163 C CB -1.120 26.686 27.740 0.111 0.000 2.010 163 C HN 0.526 nan 8.230 nan 0.000 0.486 164 T N 0.758 115.391 114.554 0.133 0.000 2.684 164 T HA -0.162 4.168 4.350 -0.033 0.000 0.267 164 T C 1.857 176.602 174.700 0.076 0.000 1.036 164 T CA 1.695 63.849 62.100 0.090 0.000 1.148 164 T CB -0.411 68.492 68.868 0.058 0.000 0.863 164 T HN 0.345 nan 8.240 nan 0.000 0.436 165 V N -0.071 119.880 119.914 0.061 0.000 2.252 165 V HA -0.227 3.873 4.120 -0.033 0.000 0.249 165 V C 2.135 178.189 176.094 -0.068 0.000 1.056 165 V CA 1.744 64.018 62.300 -0.044 0.000 1.022 165 V CB -0.722 31.035 31.823 -0.110 0.000 0.641 165 V HN 0.611 nan 8.190 nan 0.000 0.445 166 W N -0.289 121.027 121.300 0.027 0.000 2.402 166 W HA -0.027 4.609 4.660 -0.039 0.000 0.286 166 W C 2.549 179.092 176.519 0.041 0.000 1.221 166 W CA 1.396 58.763 57.345 0.036 0.000 1.257 166 W CB -0.647 28.839 29.460 0.043 0.000 1.120 166 W HN 0.210 nan 8.180 nan 0.000 0.551 167 A N 0.583 123.537 122.820 0.223 0.000 1.845 167 A HA -0.204 4.096 4.320 -0.033 0.000 0.215 167 A C 1.871 179.515 177.584 0.100 0.000 1.195 167 A CA 1.965 54.087 52.037 0.142 0.000 0.616 167 A CB -1.064 17.997 19.000 0.101 0.000 0.832 167 A HN 0.249 nan 8.150 nan 0.000 0.443 168 I N -0.045 120.560 120.570 0.058 0.000 2.208 168 I HA -0.262 3.888 4.170 -0.033 0.000 0.245 168 I C 2.677 178.804 176.117 0.017 0.000 1.097 168 I CA 1.588 62.904 61.300 0.026 0.000 1.363 168 I CB -0.400 37.593 38.000 -0.011 0.000 1.051 168 I HN 0.235 nan 8.210 nan 0.000 0.413 169 S N 0.675 116.367 115.700 -0.014 0.000 2.368 169 S HA -0.130 4.320 4.470 -0.033 0.000 0.224 169 S C 2.280 176.915 174.600 0.059 0.000 1.029 169 S CA 1.276 59.447 58.200 -0.049 0.000 0.988 169 S CB -0.351 62.731 63.200 -0.197 0.000 0.838 169 S HN 0.550 nan 8.310 nan 0.000 0.462 170 A N 1.518 124.441 122.820 0.172 0.000 1.877 170 A HA -0.053 4.247 4.320 -0.033 0.000 0.216 170 A C 2.116 179.863 177.584 0.272 0.000 1.186 170 A CA 1.392 53.626 52.037 0.327 0.000 0.620 170 A CB -0.831 18.344 19.000 0.291 0.000 0.822 170 A HN 0.401 nan 8.150 nan 0.000 0.443 171 L N -0.129 121.190 121.223 0.159 0.000 1.990 171 L HA -0.150 4.170 4.340 -0.033 0.000 0.213 171 L C 2.371 179.318 176.870 0.128 0.000 1.072 171 L CA 2.161 57.078 54.840 0.127 0.000 0.755 171 L CB -0.601 41.513 42.059 0.091 0.000 0.889 171 L HN 0.150 nan 8.230 nan 0.000 0.432 172 V N -0.633 119.337 119.914 0.093 0.000 2.809 172 V HA -0.171 3.929 4.120 -0.033 0.000 0.256 172 V C 2.472 178.608 176.094 0.071 0.000 1.080 172 V CA 1.464 63.811 62.300 0.078 0.000 1.102 172 V CB -0.374 31.463 31.823 0.024 0.000 0.705 172 V HN 0.789 nan 8.190 nan 0.000 0.475 173 S N -1.358 114.363 115.700 0.035 0.000 2.517 173 S HA 0.052 4.502 4.470 -0.033 0.000 0.228 173 S C 1.856 176.373 174.600 -0.140 0.000 1.060 173 S CA 0.405 58.555 58.200 -0.084 0.000 0.937 173 S CB -0.535 62.526 63.200 -0.232 0.000 0.840 173 S HN 0.354 nan 8.310 nan 0.000 0.546 174 F N 1.985 121.922 119.950 -0.023 0.000 2.060 174 F HA 0.171 4.678 4.527 -0.034 0.000 0.295 174 F C 2.503 178.265 175.800 -0.063 0.000 1.120 174 F CA 0.925 58.892 58.000 -0.055 0.000 1.205 174 F CB -0.486 38.489 39.000 -0.041 0.000 0.986 174 F HN 0.153 nan 8.300 nan 0.000 0.470 175 L N 0.609 121.921 121.223 0.147 0.000 2.012 175 L HA -0.157 4.163 4.340 -0.033 0.000 0.210 175 L C -0.456 176.300 176.870 -0.190 0.000 1.073 175 L CA 2.436 57.259 54.840 -0.027 0.000 0.748 175 L CB -2.206 39.832 42.059 -0.035 0.000 0.891 175 L HN 0.053 nan 8.230 nan 0.000 0.431 176 P HA -0.110 nan 4.420 nan 0.000 0.220 176 P C 1.958 179.338 177.300 0.133 0.000 1.148 176 P CA 1.274 64.434 63.100 0.100 0.000 0.803 176 P CB 0.143 32.219 31.700 0.627 0.000 0.782 177 I N -0.762 119.855 120.570 0.079 0.000 2.333 177 I HA -0.140 4.010 4.170 -0.033 0.000 0.246 177 I C 2.280 178.355 176.117 -0.069 0.000 1.106 177 I CA 1.171 62.470 61.300 -0.002 0.000 1.411 177 I CB -0.540 37.310 38.000 -0.251 0.000 1.082 177 I HN -0.077 nan 8.210 nan 0.000 0.420 178 M N -1.069 118.474 119.600 -0.096 0.000 2.562 178 M HA -0.025 4.435 4.480 -0.033 0.000 0.257 178 M C 1.726 177.935 176.300 -0.152 0.000 1.099 178 M CA 1.432 56.666 55.300 -0.110 0.000 1.099 178 M CB -0.224 32.379 32.600 0.005 0.000 1.427 178 M HN 0.150 nan 8.290 nan 0.000 0.489 179 M N -0.242 119.184 119.600 -0.290 0.000 2.495 179 M HA 0.102 4.562 4.480 -0.033 0.000 0.237 179 M C -0.078 176.114 176.300 -0.179 0.000 1.131 179 M CA 0.400 55.459 55.300 -0.403 0.000 1.032 179 M CB -0.538 31.406 32.600 -1.093 0.000 1.513 179 M HN 0.463 nan 8.290 nan 0.000 0.488 180 H N -2.443 116.570 119.070 -0.095 0.000 2.958 180 H HA -0.205 4.331 4.556 -0.033 0.000 0.274 180 H C 0.365 175.563 175.328 -0.216 0.000 1.184 180 H CA 0.773 56.680 56.048 -0.236 0.000 1.143 180 H CB -1.737 27.864 29.762 -0.269 0.000 1.297 180 H HN 0.531 nan 8.280 nan 0.000 0.356 181 W N 0.823 122.130 121.300 0.011 0.000 2.611 181 W HA -0.109 4.530 4.660 -0.034 0.000 0.251 181 W C 2.137 178.646 176.519 -0.016 0.000 1.265 181 W CA 1.014 58.385 57.345 0.044 0.000 1.295 181 W CB -0.863 28.711 29.460 0.190 0.000 1.129 181 W HN 0.611 nan 8.180 nan 0.000 0.630 182 W N 0.925 122.171 121.300 -0.091 0.000 2.737 182 W HA 0.185 4.824 4.660 -0.033 0.000 0.262 182 W C 0.581 176.966 176.519 -0.224 0.000 1.282 182 W CA -0.312 56.728 57.345 -0.508 0.000 1.386 182 W CB -1.080 27.773 29.460 -1.011 0.000 1.099 182 W HN -0.306 nan 8.180 nan 0.000 0.621 183 R N 2.093 122.075 120.500 -0.863 0.000 2.756 183 R HA 0.048 4.368 4.340 -0.033 0.000 0.264 183 R C -0.476 175.740 176.300 -0.140 0.000 1.026 183 R CA 0.386 56.108 56.100 -0.629 0.000 1.121 183 R CB 0.349 30.226 30.300 -0.704 0.000 0.999 183 R HN -0.114 nan 8.270 nan 0.000 0.449 184 D N 0.111 120.532 120.400 0.036 0.000 2.450 184 D HA 0.157 4.777 4.640 -0.033 0.000 0.238 184 D C -0.200 176.103 176.300 0.006 0.000 1.020 184 D CA -0.537 53.468 54.000 0.009 0.000 1.010 184 D CB 1.477 42.274 40.800 -0.004 0.000 1.342 184 D HN 0.442 nan 8.370 nan 0.000 0.530 185 E N -0.297 119.888 120.200 -0.026 0.000 2.538 185 E HA 0.087 4.417 4.350 -0.033 0.000 0.207 185 E C -0.343 176.225 176.600 -0.053 0.000 1.002 185 E CA -0.329 56.050 56.400 -0.035 0.000 0.952 185 E CB 0.630 30.315 29.700 -0.025 0.000 1.031 185 E HN 0.371 nan 8.360 nan 0.000 0.476 186 D N 1.600 121.962 120.400 -0.064 0.000 2.515 186 D HA -0.069 4.551 4.640 -0.033 0.000 0.232 186 D C -1.337 174.912 176.300 -0.086 0.000 1.157 186 D CA -0.938 53.021 54.000 -0.068 0.000 0.871 186 D CB 1.144 41.902 40.800 -0.071 0.000 1.200 186 D HN -0.034 nan 8.370 nan 0.000 0.466 187 P HA -0.200 nan 4.420 nan 0.000 0.215 187 P C 1.370 178.618 177.300 -0.087 0.000 1.157 187 P CA 1.286 64.346 63.100 -0.066 0.000 0.868 187 P CB 0.057 31.731 31.700 -0.043 0.000 0.788 188 Q N 0.195 119.948 119.800 -0.079 0.000 2.133 188 Q HA -0.237 4.083 4.340 -0.033 0.000 0.208 188 Q C 2.051 177.954 176.000 -0.162 0.000 0.991 188 Q CA 2.513 58.266 55.803 -0.084 0.000 0.867 188 Q CB -0.616 28.090 28.738 -0.053 0.000 0.911 188 Q HN 0.156 nan 8.270 nan 0.000 0.417 189 A N 0.158 122.834 122.820 -0.240 0.000 1.929 189 A HA -0.062 4.238 4.320 -0.033 0.000 0.216 189 A C 2.005 179.103 177.584 -0.810 0.000 1.176 189 A CA 0.994 52.713 52.037 -0.528 0.000 0.628 189 A CB -0.425 18.331 19.000 -0.406 0.000 0.816 189 A HN 0.419 nan 8.150 nan 0.000 0.444 190 L N -0.600 120.380 121.223 -0.405 0.000 2.093 190 L HA -0.118 4.202 4.340 -0.033 0.000 0.208 190 L C 2.437 179.209 176.870 -0.164 0.000 1.085 190 L CA 1.715 56.406 54.840 -0.249 0.000 0.755 190 L CB -0.433 41.560 42.059 -0.110 0.000 0.904 190 L HN 0.356 nan 8.230 nan 0.000 0.435 191 K N -0.232 120.084 120.400 -0.139 0.000 2.020 191 K HA -0.279 4.021 4.320 -0.033 0.000 0.212 191 K C 2.378 178.952 176.600 -0.044 0.000 1.050 191 K CA 2.203 58.449 56.287 -0.067 0.000 0.929 191 K CB -0.506 31.964 32.500 -0.050 0.000 0.714 191 K HN 0.400 nan 8.250 nan 0.000 0.443 192 c N 0.263 118.800 118.600 -0.105 0.000 2.446 192 c HA -0.065 4.485 4.570 -0.033 0.000 0.277 192 c C 2.346 176.537 174.090 0.169 0.000 1.275 192 c CA 0.449 56.788 56.329 0.017 0.000 1.727 192 c CB -1.033 41.500 42.510 0.038 0.000 2.010 192 c HN 0.586 nan 8.230 nan 0.000 0.486 193 Y N -0.030 120.326 120.300 0.092 0.000 2.516 193 Y HA 0.166 4.696 4.550 -0.033 0.000 0.291 193 Y C 2.168 178.115 175.900 0.078 0.000 1.131 193 Y CA 0.489 58.647 58.100 0.097 0.000 1.281 193 Y CB -1.081 37.419 38.460 0.067 0.000 1.013 193 Y HN 0.456 nan 8.280 nan 0.000 0.554 194 Q N 1.118 121.012 119.800 0.156 0.000 2.735 194 Q HA 0.130 4.450 4.340 -0.033 0.000 0.380 194 Q C -1.090 174.968 176.000 0.097 0.000 1.060 194 Q CA -0.112 55.757 55.803 0.110 0.000 1.025 194 Q CB -0.060 28.718 28.738 0.067 0.000 1.350 194 Q HN 0.175 nan 8.270 nan 0.000 0.424 195 D N -0.488 119.989 120.400 0.128 0.000 2.419 195 D HA 0.168 4.788 4.640 -0.033 0.000 0.219 195 D C -2.412 173.982 176.300 0.155 0.000 1.349 195 D CA -1.591 52.481 54.000 0.120 0.000 0.964 195 D CB 1.684 42.548 40.800 0.106 0.000 1.463 195 D HN -0.024 nan 8.370 nan 0.000 0.573 196 P HA 0.173 nan 4.420 nan 0.000 0.230 196 P C 1.049 178.485 177.300 0.227 0.000 1.158 196 P CA 0.498 63.705 63.100 0.179 0.000 0.769 196 P CB 0.443 32.229 31.700 0.142 0.000 0.807 197 G N -1.704 107.215 108.800 0.198 0.000 3.502 197 G HA2 0.069 4.008 3.960 -0.033 0.000 0.267 197 G HA3 0.069 4.008 3.960 -0.033 0.000 0.267 197 G C -0.430 174.629 174.900 0.265 0.000 1.090 197 G CA 0.005 45.246 45.100 0.234 0.000 0.795 197 G HN 0.322 nan 8.290 nan 0.000 0.535 198 c N 0.399 119.141 118.600 0.238 0.000 2.273 198 c HA 0.642 5.192 4.570 -0.033 0.000 0.328 198 c C 0.608 174.813 174.090 0.192 0.000 1.275 198 c CA -0.707 55.756 56.329 0.224 0.000 1.704 198 c CB -0.118 42.511 42.510 0.198 0.000 2.326 198 c HN 0.279 nan 8.230 nan 0.000 0.517 199 c N 6.652 125.353 118.600 0.168 0.000 3.206 199 c HA 0.350 4.900 4.570 -0.033 0.000 0.206 199 c C -0.143 174.063 174.090 0.193 0.000 1.836 199 c CA -0.599 55.743 56.329 0.023 0.000 1.382 199 c CB -1.767 40.455 42.510 -0.480 0.000 2.405 199 c HN 0.952 nan 8.230 nan 0.000 0.516 200 D N 0.647 121.200 120.400 0.254 0.000 2.357 200 D HA 0.136 4.756 4.640 -0.033 0.000 0.242 200 D C -0.242 176.268 176.300 0.350 0.000 1.153 200 D CA 0.060 54.237 54.000 0.295 0.000 0.918 200 D CB 0.407 41.368 40.800 0.268 0.000 1.181 200 D HN 0.345 nan 8.370 nan 0.000 0.435 201 F N 1.851 121.874 119.950 0.122 0.000 2.441 201 F HA 0.211 4.718 4.527 -0.033 0.000 0.337 201 F C -0.609 175.325 175.800 0.223 0.000 1.182 201 F CA -0.989 57.044 58.000 0.055 0.000 1.279 201 F CB -0.137 38.811 39.000 -0.086 0.000 1.614 201 F HN -0.097 nan 8.300 nan 0.000 0.574 202 V N 3.972 124.056 119.914 0.283 0.000 2.439 202 V HA 0.255 4.355 4.120 -0.033 0.000 0.271 202 V C 0.497 176.687 176.094 0.159 0.000 1.040 202 V CA 0.049 62.468 62.300 0.199 0.000 1.002 202 V CB 0.574 32.515 31.823 0.196 0.000 1.000 202 V HN 0.705 nan 8.190 nan 0.000 0.477 203 T N 1.638 116.187 114.554 -0.009 0.000 2.924 203 T HA 0.545 4.875 4.350 -0.033 0.000 0.291 203 T C -0.242 174.474 174.700 0.026 0.000 1.045 203 T CA -1.045 61.034 62.100 -0.034 0.000 1.015 203 T CB 1.630 70.385 68.868 -0.189 0.000 1.103 203 T HN 0.684 nan 8.240 nan 0.000 0.496 204 N N 0.795 119.521 118.700 0.043 0.000 2.399 204 N HA 0.230 4.950 4.740 -0.033 0.000 0.250 204 N C 1.002 176.539 175.510 0.046 0.000 1.272 204 N CA -0.837 52.232 53.050 0.032 0.000 0.928 204 N CB 0.645 39.148 38.487 0.027 0.000 1.158 204 N HN 0.646 nan 8.380 nan 0.000 0.463 205 R N 0.035 120.527 120.500 -0.013 0.000 2.096 205 R HA -0.099 4.221 4.340 -0.033 0.000 0.235 205 R C 1.996 178.284 176.300 -0.019 0.000 1.127 205 R CA 1.455 57.522 56.100 -0.055 0.000 0.968 205 R CB -0.644 29.572 30.300 -0.141 0.000 0.861 205 R HN 0.760 nan 8.270 nan 0.000 0.440 206 A N 0.580 123.405 122.820 0.009 0.000 1.877 206 A HA -0.236 4.064 4.320 -0.033 0.000 0.216 206 A C 2.011 179.637 177.584 0.070 0.000 1.186 206 A CA 1.328 53.375 52.037 0.016 0.000 0.620 206 A CB -0.780 18.222 19.000 0.004 0.000 0.822 206 A HN 0.456 nan 8.150 nan 0.000 0.443 207 Y N 0.579 120.898 120.300 0.031 0.000 2.145 207 Y HA -0.079 4.451 4.550 -0.033 0.000 0.286 207 Y C 2.673 178.630 175.900 0.094 0.000 1.145 207 Y CA 1.341 59.497 58.100 0.094 0.000 1.148 207 Y CB -0.556 37.998 38.460 0.156 0.000 0.981 207 Y HN 0.325 nan 8.280 nan 0.000 0.507 208 A N 0.579 123.523 122.820 0.207 0.000 1.873 208 A HA -0.247 4.053 4.320 -0.033 0.000 0.218 208 A C 2.247 179.855 177.584 0.041 0.000 1.193 208 A CA 2.464 54.570 52.037 0.116 0.000 0.629 208 A CB -1.263 17.784 19.000 0.079 0.000 0.826 208 A HN 0.584 nan 8.150 nan 0.000 0.447 209 I N -0.428 120.149 120.570 0.013 0.000 2.202 209 I HA -0.227 3.923 4.170 -0.033 0.000 0.242 209 I C 2.990 179.111 176.117 0.006 0.000 1.091 209 I CA 1.045 62.358 61.300 0.022 0.000 1.368 209 I CB -0.436 37.562 38.000 -0.003 0.000 1.058 209 I HN 0.348 nan 8.210 nan 0.000 0.410 210 A N 0.946 123.737 122.820 -0.049 0.000 1.865 210 A HA -0.273 4.027 4.320 -0.033 0.000 0.217 210 A C 2.536 180.050 177.584 -0.117 0.000 1.191 210 A CA 2.717 54.708 52.037 -0.078 0.000 0.623 210 A CB -1.150 17.797 19.000 -0.087 0.000 0.826 210 A HN 0.525 nan 8.150 nan 0.000 0.444 211 S N -0.596 114.935 115.700 -0.282 0.000 2.382 211 S HA -0.127 4.323 4.470 -0.033 0.000 0.228 211 S C 2.056 176.626 174.600 -0.050 0.000 1.027 211 S CA 1.646 59.681 58.200 -0.276 0.000 0.991 211 S CB -0.721 62.102 63.200 -0.628 0.000 0.823 211 S HN 0.443 nan 8.310 nan 0.000 0.469 212 S N 2.179 117.919 115.700 0.067 0.000 2.348 212 S HA 0.049 4.499 4.470 -0.033 0.000 0.221 212 S C 1.821 176.529 174.600 0.179 0.000 1.033 212 S CA 1.566 59.880 58.200 0.190 0.000 1.010 212 S CB -0.580 62.860 63.200 0.401 0.000 0.891 212 S HN 0.532 nan 8.310 nan 0.000 0.442 213 I N 0.834 121.528 120.570 0.207 0.000 2.226 213 I HA -0.181 3.969 4.170 -0.033 0.000 0.245 213 I C 2.026 178.174 176.117 0.051 0.000 1.100 213 I CA 1.292 62.702 61.300 0.183 0.000 1.374 213 I CB -0.308 37.739 38.000 0.078 0.000 1.057 213 I HN 0.241 nan 8.210 nan 0.000 0.413 214 I N -0.366 120.202 120.570 -0.004 0.000 2.333 214 I HA -0.195 3.955 4.170 -0.033 0.000 0.246 214 I C 2.498 178.571 176.117 -0.073 0.000 1.106 214 I CA 1.052 62.328 61.300 -0.039 0.000 1.411 214 I CB -0.120 37.859 38.000 -0.035 0.000 1.082 214 I HN 0.063 nan 8.210 nan 0.000 0.420 215 S N -0.280 115.368 115.700 -0.087 0.000 2.414 215 S HA -0.039 4.411 4.470 -0.033 0.000 0.227 215 S C 1.421 175.907 174.600 -0.189 0.000 1.022 215 S CA 1.245 59.366 58.200 -0.131 0.000 0.958 215 S CB 0.040 63.172 63.200 -0.112 0.000 0.797 215 S HN 0.444 nan 8.310 nan 0.000 0.493 216 F N -0.695 118.980 119.950 -0.459 0.000 2.268 216 F HA 0.281 4.789 4.527 -0.033 0.000 0.262 216 F C 1.425 176.952 175.800 -0.455 0.000 0.910 216 F CA -0.266 57.333 58.000 -0.668 0.000 1.142 216 F CB -0.381 37.712 39.000 -1.511 0.000 1.229 216 F HN -0.027 nan 8.300 nan 0.000 0.781 217 Y N 1.476 121.652 120.300 -0.208 0.000 2.165 217 Y HA -0.233 4.297 4.550 -0.034 0.000 0.286 217 Y C 2.381 178.134 175.900 -0.245 0.000 1.155 217 Y CA 2.321 60.290 58.100 -0.218 0.000 1.164 217 Y CB -0.857 37.584 38.460 -0.031 0.000 0.978 217 Y HN 0.115 nan 8.280 nan 0.000 0.513 218 I N -0.083 120.458 120.570 -0.048 0.000 2.133 218 I HA -0.211 3.939 4.170 -0.033 0.000 0.238 218 I C -0.517 175.511 176.117 -0.148 0.000 1.074 218 I CA 1.047 62.297 61.300 -0.084 0.000 1.342 218 I CB -1.644 36.315 38.000 -0.068 0.000 1.053 218 I HN 0.132 nan 8.210 nan 0.000 0.404 219 P HA -0.175 nan 4.420 nan 0.000 0.218 219 P C 1.884 179.027 177.300 -0.261 0.000 1.148 219 P CA 1.220 64.189 63.100 -0.219 0.000 0.822 219 P CB -0.034 31.520 31.700 -0.243 0.000 0.784 220 L N -0.875 120.111 121.223 -0.395 0.000 2.012 220 L HA -0.176 4.144 4.340 -0.033 0.000 0.210 220 L C 2.397 179.152 176.870 -0.191 0.000 1.073 220 L CA 1.836 56.437 54.840 -0.399 0.000 0.748 220 L CB -1.249 40.391 42.059 -0.699 0.000 0.891 220 L HN -0.152 nan 8.230 nan 0.000 0.431 221 L N -1.353 119.788 121.223 -0.138 0.000 2.056 221 L HA -0.211 4.109 4.340 -0.033 0.000 0.207 221 L C 2.412 179.267 176.870 -0.026 0.000 1.078 221 L CA 1.294 56.097 54.840 -0.062 0.000 0.749 221 L CB -0.496 41.528 42.059 -0.058 0.000 0.901 221 L HN 0.241 nan 8.230 nan 0.000 0.433 222 I N -0.640 119.897 120.570 -0.055 0.000 2.127 222 I HA -0.380 3.770 4.170 -0.033 0.000 0.241 222 I C 2.711 178.840 176.117 0.019 0.000 1.075 222 I CA 1.657 62.955 61.300 -0.004 0.000 1.334 222 I CB -0.299 37.667 38.000 -0.056 0.000 1.040 222 I HN 0.314 nan 8.210 nan 0.000 0.405 223 M N 0.782 120.346 119.600 -0.060 0.000 2.082 223 M HA -0.271 4.189 4.480 -0.033 0.000 0.258 223 M C 2.404 178.682 176.300 -0.037 0.000 1.069 223 M CA 2.159 57.416 55.300 -0.072 0.000 1.102 223 M CB -0.184 32.344 32.600 -0.120 0.000 1.336 223 M HN 0.160 nan 8.290 nan 0.000 0.404 224 I N -0.426 120.134 120.570 -0.016 0.000 2.142 224 I HA -0.318 3.832 4.170 -0.033 0.000 0.240 224 I C 2.312 178.449 176.117 0.034 0.000 1.078 224 I CA 1.453 62.756 61.300 0.006 0.000 1.343 224 I CB -0.599 37.409 38.000 0.014 0.000 1.046 224 I HN 0.308 nan 8.210 nan 0.000 0.405 225 F N 1.391 121.294 119.950 -0.079 0.000 2.091 225 F HA -0.246 4.260 4.527 -0.035 0.000 0.299 225 F C 2.321 178.057 175.800 -0.106 0.000 1.103 225 F CA 1.845 59.795 58.000 -0.083 0.000 1.228 225 F CB -0.508 38.436 39.000 -0.093 0.000 0.984 225 F HN -0.213 nan 8.300 nan 0.000 0.477 226 V N 0.528 120.317 119.914 -0.209 0.000 2.358 226 V HA -0.232 3.868 4.120 -0.033 0.000 0.246 226 V C 2.765 178.723 176.094 -0.226 0.000 1.047 226 V CA 1.628 63.715 62.300 -0.356 0.000 1.035 226 V CB -1.532 30.168 31.823 -0.205 0.000 0.658 226 V HN 0.510 nan 8.190 nan 0.000 0.452 227 A N -0.234 122.516 122.820 -0.115 0.000 1.933 227 A HA -0.140 4.160 4.320 -0.033 0.000 0.218 227 A C 2.210 179.776 177.584 -0.030 0.000 1.175 227 A CA 1.635 53.642 52.037 -0.051 0.000 0.628 227 A CB -0.473 18.506 19.000 -0.035 0.000 0.814 227 A HN 0.503 nan 8.150 nan 0.000 0.444 228 L N -1.144 120.035 121.223 -0.074 0.000 2.109 228 L HA -0.136 4.184 4.340 -0.033 0.000 0.207 228 L C 2.754 179.609 176.870 -0.024 0.000 1.086 228 L CA 0.795 55.617 54.840 -0.030 0.000 0.760 228 L CB -0.515 41.513 42.059 -0.051 0.000 0.910 228 L HN 0.282 nan 8.230 nan 0.000 0.437 229 R N -0.019 120.370 120.500 -0.186 0.000 2.096 229 R HA -0.087 4.233 4.340 -0.033 0.000 0.235 229 R C 2.166 178.518 176.300 0.088 0.000 1.127 229 R CA 0.970 56.997 56.100 -0.121 0.000 0.968 229 R CB -1.195 28.877 30.300 -0.379 0.000 0.861 229 R HN 0.238 nan 8.270 nan 0.000 0.440 230 V N 0.397 120.367 119.914 0.094 0.000 2.626 230 V HA -0.220 3.880 4.120 -0.033 0.000 0.252 230 V C 2.016 178.144 176.094 0.055 0.000 1.067 230 V CA 1.349 63.717 62.300 0.113 0.000 1.081 230 V CB -0.688 31.186 31.823 0.085 0.000 0.686 230 V HN 0.195 nan 8.190 nan 0.000 0.468 231 Y N 1.003 121.276 120.300 -0.044 0.000 2.220 231 Y HA -0.110 4.420 4.550 -0.034 0.000 0.291 231 Y C 2.770 178.648 175.900 -0.036 0.000 1.129 231 Y CA 1.832 59.901 58.100 -0.052 0.000 1.161 231 Y CB -0.172 38.262 38.460 -0.043 0.000 0.997 231 Y HN 0.024 nan 8.280 nan 0.000 0.522 232 R N 0.335 120.837 120.500 0.002 0.000 2.073 232 R HA -0.153 4.167 4.340 -0.033 0.000 0.234 232 R C 1.851 178.091 176.300 -0.101 0.000 1.134 232 R CA 1.802 57.865 56.100 -0.062 0.000 0.952 232 R CB -0.176 30.134 30.300 0.017 0.000 0.850 232 R HN 0.334 nan 8.270 nan 0.000 0.433 233 E N -0.137 120.029 120.200 -0.058 0.000 2.274 233 E HA -0.072 4.258 4.350 -0.033 0.000 0.194 233 E C 1.544 178.087 176.600 -0.095 0.000 0.996 233 E CA 0.869 57.229 56.400 -0.067 0.000 0.840 233 E CB 0.190 29.850 29.700 -0.067 0.000 0.772 233 E HN 0.418 nan 8.360 nan 0.000 0.491 234 A N 0.688 123.420 122.820 -0.147 0.000 2.123 234 A HA -0.055 4.245 4.320 -0.033 0.000 0.214 234 A C 2.028 179.550 177.584 -0.103 0.000 1.152 234 A CA 0.738 52.672 52.037 -0.173 0.000 0.728 234 A CB -0.034 18.737 19.000 -0.382 0.000 0.814 234 A HN 0.005 nan 8.150 nan 0.000 0.464 235 K N 0.093 120.373 120.400 -0.200 0.000 2.186 235 K HA 0.010 4.310 4.320 -0.033 0.000 0.202 235 K C 0.593 177.150 176.600 -0.072 0.000 1.052 235 K CA 0.611 56.797 56.287 -0.168 0.000 0.965 235 K CB 0.051 32.375 32.500 -0.293 0.000 0.746 235 K HN 0.462 nan 8.250 nan 0.000 0.457 236 E N 1.517 121.678 120.200 -0.064 0.000 2.651 236 E HA -0.032 4.298 4.350 -0.033 0.000 0.236 236 E C -0.418 176.169 176.600 -0.023 0.000 1.422 236 E CA 0.295 56.672 56.400 -0.038 0.000 1.534 236 E CB 0.162 29.840 29.700 -0.036 0.000 1.381 236 E HN 0.298 nan 8.360 nan 0.000 0.435 279 R N 1.449 121.924 120.500 -0.041 0.000 2.178 279 R HA -0.161 4.159 4.340 -0.033 0.000 0.257 279 R C 1.412 177.679 176.300 -0.055 0.000 1.163 279 R CA 2.622 58.689 56.100 -0.055 0.000 0.981 279 R CB -0.734 29.539 30.300 -0.045 0.000 0.878 279 R HN 0.537 nan 8.270 nan 0.000 0.454 280 V N 1.006 120.898 119.914 -0.037 0.000 2.343 280 V HA -0.302 3.798 4.120 -0.033 0.000 0.247 280 V C 2.538 178.616 176.094 -0.028 0.000 1.051 280 V CA 1.905 64.189 62.300 -0.027 0.000 1.036 280 V CB -0.390 31.423 31.823 -0.017 0.000 0.654 280 V HN 0.357 nan 8.190 nan 0.000 0.451 281 M N -0.924 118.659 119.600 -0.029 0.000 2.132 281 M HA -0.106 4.354 4.480 -0.033 0.000 0.263 281 M C 2.237 178.519 176.300 -0.030 0.000 1.065 281 M CA 1.720 57.007 55.300 -0.022 0.000 1.122 281 M CB -1.162 31.427 32.600 -0.019 0.000 1.365 281 M HN 0.353 nan 8.290 nan 0.000 0.411 282 L N 0.208 121.391 121.223 -0.066 0.000 2.156 282 L HA -0.077 4.242 4.340 -0.033 0.000 0.208 282 L C 2.344 179.105 176.870 -0.183 0.000 1.095 282 L CA 1.221 55.985 54.840 -0.127 0.000 0.770 282 L CB -0.357 41.586 42.059 -0.194 0.000 0.914 282 L HN 0.157 nan 8.230 nan 0.000 0.439 283 M N -1.142 118.383 119.600 -0.124 0.000 2.132 283 M HA -0.165 4.295 4.480 -0.033 0.000 0.263 283 M C 2.401 178.711 176.300 0.016 0.000 1.065 283 M CA 1.388 56.645 55.300 -0.071 0.000 1.122 283 M CB -0.985 31.588 32.600 -0.044 0.000 1.365 283 M HN 0.258 nan 8.290 nan 0.000 0.411 284 R N 0.221 120.730 120.500 0.015 0.000 2.115 284 R HA -0.131 4.189 4.340 -0.033 0.000 0.230 284 R C 1.842 178.182 176.300 0.065 0.000 1.111 284 R CA 1.221 57.343 56.100 0.038 0.000 0.976 284 R CB 0.064 30.376 30.300 0.020 0.000 0.870 284 R HN 0.462 nan 8.270 nan 0.000 0.445 285 E N -1.253 118.994 120.200 0.078 0.000 2.107 285 E HA -0.143 4.187 4.350 -0.033 0.000 0.191 285 E C 1.722 178.434 176.600 0.188 0.000 0.982 285 E CA 0.804 57.273 56.400 0.116 0.000 0.809 285 E CB 0.042 29.812 29.700 0.117 0.000 0.756 285 E HN 0.561 nan 8.360 nan 0.000 0.459 286 H N -0.031 119.046 119.070 0.011 0.000 2.470 286 H HA 0.002 4.538 4.556 -0.034 0.000 0.289 286 H C 2.107 177.459 175.328 0.039 0.000 1.033 286 H CA 0.576 56.636 56.048 0.020 0.000 1.331 286 H CB 0.326 30.095 29.762 0.011 0.000 1.414 286 H HN -0.016 nan 8.280 nan 0.000 0.545 287 K N 1.125 121.621 120.400 0.159 0.000 2.026 287 K HA -0.122 4.178 4.320 -0.033 0.000 0.208 287 K C 2.382 179.042 176.600 0.100 0.000 1.048 287 K CA 1.033 57.387 56.287 0.112 0.000 0.929 287 K CB -0.035 32.520 32.500 0.091 0.000 0.713 287 K HN 0.161 nan 8.250 nan 0.000 0.439 288 A N 1.376 124.253 122.820 0.095 0.000 1.902 288 A HA -0.144 4.156 4.320 -0.033 0.000 0.217 288 A C 2.136 179.766 177.584 0.076 0.000 1.181 288 A CA 1.237 53.327 52.037 0.088 0.000 0.623 288 A CB -0.582 18.463 19.000 0.075 0.000 0.818 288 A HN 0.306 nan 8.150 nan 0.000 0.443 289 L N -0.943 120.312 121.223 0.052 0.000 2.046 289 L HA -0.186 4.134 4.340 -0.033 0.000 0.208 289 L C 2.663 179.560 176.870 0.044 0.000 1.077 289 L CA 1.846 56.701 54.840 0.024 0.000 0.747 289 L CB -0.401 41.628 42.059 -0.050 0.000 0.896 289 L HN 0.448 nan 8.230 nan 0.000 0.432 290 K N -0.429 120.006 120.400 0.058 0.000 2.103 290 K HA -0.175 4.125 4.320 -0.033 0.000 0.207 290 K C 1.970 178.617 176.600 0.078 0.000 1.048 290 K CA 1.852 58.181 56.287 0.071 0.000 0.930 290 K CB -0.003 32.547 32.500 0.083 0.000 0.716 290 K HN 0.257 nan 8.250 nan 0.000 0.444 291 T N 1.798 116.408 114.554 0.093 0.000 2.720 291 T HA -0.148 4.182 4.350 -0.033 0.000 0.268 291 T C 1.772 176.545 174.700 0.123 0.000 1.037 291 T CA 1.354 63.523 62.100 0.116 0.000 1.144 291 T CB -0.154 68.803 68.868 0.148 0.000 0.864 291 T HN 0.161 nan 8.240 nan 0.000 0.444 292 L N 0.674 121.963 121.223 0.110 0.000 2.056 292 L HA 0.011 4.331 4.340 -0.033 0.000 0.207 292 L C 3.081 179.994 176.870 0.072 0.000 1.078 292 L CA 1.323 56.223 54.840 0.100 0.000 0.749 292 L CB -1.136 40.971 42.059 0.080 0.000 0.901 292 L HN 0.356 nan 8.230 nan 0.000 0.433 293 G N 0.557 109.392 108.800 0.058 0.000 2.469 293 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.219 293 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.219 293 G C 1.586 176.515 174.900 0.049 0.000 1.150 293 G CA 0.945 46.071 45.100 0.043 0.000 0.763 293 G HN 0.298 nan 8.290 nan 0.000 0.561 294 I N 0.690 121.295 120.570 0.059 0.000 2.226 294 I HA -0.132 4.018 4.170 -0.033 0.000 0.245 294 I C 2.591 178.749 176.117 0.067 0.000 1.100 294 I CA 0.440 61.775 61.300 0.057 0.000 1.374 294 I CB -0.167 37.866 38.000 0.054 0.000 1.057 294 I HN 0.070 nan 8.210 nan 0.000 0.413 295 I N 0.546 121.162 120.570 0.077 0.000 2.151 295 I HA -0.332 3.818 4.170 -0.033 0.000 0.243 295 I C 2.577 178.768 176.117 0.124 0.000 1.080 295 I CA 2.144 63.496 61.300 0.088 0.000 1.339 295 I CB -0.883 37.183 38.000 0.110 0.000 1.039 295 I HN 0.301 nan 8.210 nan 0.000 0.409 296 M N -0.124 119.531 119.600 0.092 0.000 2.175 296 M HA -0.072 4.388 4.480 -0.033 0.000 0.264 296 M C 2.295 178.686 176.300 0.152 0.000 1.063 296 M CA 1.767 57.123 55.300 0.094 0.000 1.119 296 M CB -0.784 31.834 32.600 0.030 0.000 1.377 296 M HN 0.285 nan 8.290 nan 0.000 0.415 297 G N -0.096 108.769 108.800 0.108 0.000 2.404 297 G HA2 -0.124 3.815 3.960 -0.033 0.000 0.215 297 G HA3 -0.124 3.815 3.960 -0.033 0.000 0.215 297 G C 1.493 176.465 174.900 0.120 0.000 1.174 297 G CA 0.642 45.800 45.100 0.096 0.000 0.780 297 G HN 0.282 nan 8.290 nan 0.000 0.537 298 V N 0.451 120.435 119.914 0.117 0.000 2.343 298 V HA -0.147 3.953 4.120 -0.033 0.000 0.247 298 V C 2.337 178.522 176.094 0.152 0.000 1.051 298 V CA 1.869 64.230 62.300 0.102 0.000 1.036 298 V CB -0.640 31.227 31.823 0.073 0.000 0.654 298 V HN 0.373 nan 8.190 nan 0.000 0.451 299 F N 1.426 121.436 119.950 0.099 0.000 2.095 299 F HA -0.243 4.265 4.527 -0.031 0.000 0.298 299 F C 2.455 178.419 175.800 0.273 0.000 1.104 299 F CA 2.362 60.480 58.000 0.198 0.000 1.232 299 F CB -0.582 38.535 39.000 0.196 0.000 0.987 299 F HN 0.135 nan 8.300 nan 0.000 0.475 300 T N 1.575 116.375 114.554 0.410 0.000 2.684 300 T HA -0.208 4.122 4.350 -0.033 0.000 0.267 300 T C 2.123 176.927 174.700 0.173 0.000 1.036 300 T CA 1.887 64.177 62.100 0.316 0.000 1.148 300 T CB -0.627 68.378 68.868 0.228 0.000 0.863 300 T HN 0.261 nan 8.240 nan 0.000 0.436 301 L N 0.337 121.616 121.223 0.094 0.000 2.131 301 L HA -0.091 4.229 4.340 -0.033 0.000 0.210 301 L C 2.767 179.595 176.870 -0.070 0.000 1.092 301 L CA 0.784 55.634 54.840 0.017 0.000 0.759 301 L CB -0.680 41.387 42.059 0.014 0.000 0.903 301 L HN 0.389 nan 8.230 nan 0.000 0.435 302 C N -1.755 117.467 119.300 -0.129 0.000 2.446 302 C HA -0.116 4.324 4.460 -0.033 0.000 0.279 302 C C 2.240 176.930 174.990 -0.501 0.000 1.366 302 C CA 0.350 59.164 59.018 -0.340 0.000 1.763 302 C CB -0.947 26.524 27.740 -0.449 0.000 1.929 302 C HN 0.671 nan 8.230 nan 0.000 0.509 303 W N -1.341 119.814 121.300 -0.242 0.000 2.866 303 W HA 0.258 4.899 4.660 -0.033 0.000 0.258 303 W C 2.069 178.495 176.519 -0.155 0.000 1.183 303 W CA -0.451 56.754 57.345 -0.234 0.000 1.451 303 W CB -0.398 28.882 29.460 -0.300 0.000 0.959 303 W HN -0.010 nan 8.180 nan 0.000 0.622 304 L N 2.106 123.458 121.223 0.216 0.000 2.043 304 L HA -0.101 4.219 4.340 -0.033 0.000 0.212 304 L C -0.843 176.022 176.870 -0.009 0.000 1.075 304 L CA 2.335 57.296 54.840 0.201 0.000 0.752 304 L CB -1.769 40.456 42.059 0.278 0.000 0.891 304 L HN -0.244 nan 8.230 nan 0.000 0.432 305 P HA -0.228 nan 4.420 nan 0.000 0.215 305 P C 1.758 178.793 177.300 -0.443 0.000 1.157 305 P CA 1.540 64.290 63.100 -0.582 0.000 0.868 305 P CB -0.297 30.630 31.700 -1.288 0.000 0.788 306 F N -0.649 119.046 119.950 -0.424 0.000 2.126 306 F HA -0.206 4.300 4.527 -0.034 0.000 0.299 306 F C 1.883 177.554 175.800 -0.215 0.000 1.096 306 F CA 1.605 59.472 58.000 -0.221 0.000 1.255 306 F CB -0.914 37.868 39.000 -0.363 0.000 0.997 306 F HN -0.217 nan 8.300 nan 0.000 0.479 307 F N 0.117 119.900 119.950 -0.279 0.000 2.259 307 F HA -0.055 4.453 4.527 -0.033 0.000 0.298 307 F C 2.175 177.919 175.800 -0.094 0.000 1.088 307 F CA 0.965 58.725 58.000 -0.400 0.000 1.358 307 F CB -0.844 37.678 39.000 -0.796 0.000 1.040 307 F HN -0.062 nan 8.300 nan 0.000 0.505 308 L N -0.704 120.601 121.223 0.137 0.000 2.042 308 L HA -0.228 4.091 4.340 -0.033 0.000 0.210 308 L C 2.303 179.194 176.870 0.034 0.000 1.076 308 L CA 0.908 55.839 54.840 0.151 0.000 0.749 308 L CB -0.750 41.366 42.059 0.094 0.000 0.893 308 L HN -0.039 nan 8.230 nan 0.000 0.432 309 V N -0.440 119.450 119.914 -0.039 0.000 2.453 309 V HA -0.226 3.874 4.120 -0.033 0.000 0.247 309 V C 2.194 178.122 176.094 -0.278 0.000 1.048 309 V CA 1.675 63.926 62.300 -0.081 0.000 1.049 309 V CB -0.719 31.179 31.823 0.124 0.000 0.672 309 V HN 0.465 nan 8.190 nan 0.000 0.457 310 N N 0.534 119.041 118.700 -0.322 0.000 2.104 310 N HA -0.157 4.562 4.740 -0.033 0.000 0.190 310 N C 1.582 177.008 175.510 -0.140 0.000 1.024 310 N CA 1.531 54.379 53.050 -0.337 0.000 0.853 310 N CB -0.184 38.063 38.487 -0.400 0.000 1.008 310 N HN 0.290 nan 8.380 nan 0.000 0.424 311 I N 0.110 120.680 120.570 -0.000 0.000 2.163 311 I HA -0.161 3.989 4.170 -0.033 0.000 0.240 311 I C 2.226 178.404 176.117 0.102 0.000 1.081 311 I CA 0.706 62.059 61.300 0.088 0.000 1.353 311 I CB -1.385 36.699 38.000 0.139 0.000 1.054 311 I HN -0.038 nan 8.210 nan 0.000 0.407 312 V N 1.933 121.875 119.914 0.048 0.000 2.392 312 V HA -0.285 3.815 4.120 -0.033 0.000 0.249 312 V C 2.279 178.379 176.094 0.009 0.000 1.059 312 V CA 1.732 64.070 62.300 0.062 0.000 1.051 312 V CB -0.950 30.872 31.823 -0.001 0.000 0.658 312 V HN 0.427 nan 8.190 nan 0.000 0.455 313 N N 0.196 118.814 118.700 -0.137 0.000 2.149 313 N HA -0.139 4.581 4.740 -0.033 0.000 0.188 313 N C 1.759 177.180 175.510 -0.149 0.000 1.019 313 N CA 1.359 54.295 53.050 -0.189 0.000 0.857 313 N CB -0.670 37.610 38.487 -0.345 0.000 0.997 313 N HN 0.384 nan 8.380 nan 0.000 0.426 314 V N 0.377 120.185 119.914 -0.177 0.000 2.380 314 V HA -0.214 3.886 4.120 -0.033 0.000 0.251 314 V C 1.633 177.473 176.094 -0.425 0.000 1.063 314 V CA 1.543 63.637 62.300 -0.343 0.000 1.055 314 V CB -0.553 30.968 31.823 -0.504 0.000 0.657 314 V HN 0.161 nan 8.190 nan 0.000 0.455 315 F N -0.965 118.945 119.950 -0.067 0.000 2.505 315 F HA 0.294 4.801 4.527 -0.034 0.000 0.289 315 F C 0.998 176.765 175.800 -0.055 0.000 1.101 315 F CA 0.448 58.415 58.000 -0.055 0.000 1.446 315 F CB 0.221 39.190 39.000 -0.053 0.000 1.123 315 F HN 0.236 nan 8.300 nan 0.000 0.564 316 N N -0.606 118.148 118.700 0.090 0.000 2.812 316 N HA 0.178 4.898 4.740 -0.033 0.000 0.262 316 N C 0.067 175.562 175.510 -0.024 0.000 1.241 316 N CA -0.240 52.827 53.050 0.028 0.000 0.854 316 N CB 0.710 39.222 38.487 0.041 0.000 1.506 316 N HN -0.143 nan 8.380 nan 0.000 0.576 317 R N 0.713 121.187 120.500 -0.044 0.000 2.285 317 R HA 0.072 4.392 4.340 -0.033 0.000 0.213 317 R C 0.150 176.420 176.300 -0.050 0.000 1.068 317 R CA 1.114 57.174 56.100 -0.067 0.000 1.004 317 R CB 0.311 30.577 30.300 -0.056 0.000 0.873 317 R HN 0.504 nan 8.270 nan 0.000 0.467 318 D N -0.547 119.835 120.400 -0.029 0.000 2.338 318 D HA -0.046 4.574 4.640 -0.033 0.000 0.208 318 D C 1.454 177.743 176.300 -0.018 0.000 0.997 318 D CA 0.257 54.247 54.000 -0.017 0.000 0.880 318 D CB 0.011 40.808 40.800 -0.005 0.000 0.980 318 D HN 0.039 nan 8.370 nan 0.000 0.509 319 L N 0.523 121.734 121.223 -0.021 0.000 2.263 319 L HA -0.070 4.250 4.340 -0.033 0.000 0.216 319 L C 0.216 177.069 176.870 -0.029 0.000 1.111 319 L CA 1.131 55.961 54.840 -0.018 0.000 0.773 319 L CB 0.241 42.293 42.059 -0.013 0.000 0.906 319 L HN -0.214 nan 8.230 nan 0.000 0.439 320 V N 0.746 120.627 119.914 -0.054 0.000 2.567 320 V HA 0.338 4.438 4.120 -0.033 0.000 0.298 320 V C -2.212 173.809 176.094 -0.121 0.000 1.047 320 V CA -1.439 60.812 62.300 -0.081 0.000 0.880 320 V CB 1.688 33.472 31.823 -0.066 0.000 1.009 320 V HN 0.028 nan 8.190 nan 0.000 0.429 321 P HA 0.104 nan 4.420 nan 0.000 0.268 321 P C 0.442 177.583 177.300 -0.265 0.000 1.205 321 P CA 0.169 63.151 63.100 -0.196 0.000 0.771 321 P CB 1.115 32.673 31.700 -0.237 0.000 0.858 322 D N 3.203 123.566 120.400 -0.062 0.000 2.126 322 D HA -0.211 4.409 4.640 -0.033 0.000 0.190 322 D C 1.763 178.081 176.300 0.029 0.000 1.001 322 D CA 1.714 55.748 54.000 0.057 0.000 0.841 322 D CB -0.399 40.486 40.800 0.142 0.000 0.949 322 D HN 0.607 nan 8.370 nan 0.000 0.446 323 W N 0.419 121.755 121.300 0.060 0.000 2.331 323 W HA -0.183 4.457 4.660 -0.033 0.000 0.291 323 W C 1.631 178.125 176.519 -0.042 0.000 1.214 323 W CA 0.135 57.493 57.345 0.021 0.000 1.228 323 W CB -1.222 28.236 29.460 -0.004 0.000 1.135 323 W HN 0.110 nan 8.180 nan 0.000 0.537 324 L N 0.398 121.009 121.223 -1.020 0.000 2.131 324 L HA -0.016 4.304 4.340 -0.033 0.000 0.206 324 L C 2.586 179.056 176.870 -0.667 0.000 1.087 324 L CA 1.550 55.700 54.840 -1.151 0.000 0.767 324 L CB -1.407 39.724 42.059 -1.546 0.000 0.917 324 L HN -0.075 nan 8.230 nan 0.000 0.441 325 F N -0.413 119.301 119.950 -0.394 0.000 2.095 325 F HA -0.210 4.296 4.527 -0.034 0.000 0.298 325 F C 2.203 178.051 175.800 0.081 0.000 1.104 325 F CA 2.058 60.024 58.000 -0.057 0.000 1.232 325 F CB -0.796 38.194 39.000 -0.017 0.000 0.987 325 F HN -0.062 nan 8.300 nan 0.000 0.475 326 V N 0.787 120.645 119.914 -0.093 0.000 2.287 326 V HA -0.313 3.786 4.120 -0.033 0.000 0.248 326 V C 2.816 178.942 176.094 0.054 0.000 1.053 326 V CA 1.915 64.183 62.300 -0.054 0.000 1.027 326 V CB -1.875 30.038 31.823 0.151 0.000 0.646 326 V HN 0.485 nan 8.190 nan 0.000 0.447 327 A N -0.215 122.624 122.820 0.031 0.000 1.908 327 A HA -0.195 4.105 4.320 -0.033 0.000 0.218 327 A C 2.041 179.653 177.584 0.046 0.000 1.181 327 A CA 1.864 53.932 52.037 0.052 0.000 0.627 327 A CB -0.729 18.249 19.000 -0.037 0.000 0.818 327 A HN 0.440 nan 8.150 nan 0.000 0.445 328 F N 0.173 120.092 119.950 -0.052 0.000 2.202 328 F HA -0.153 4.354 4.527 -0.033 0.000 0.301 328 F C 2.122 177.712 175.800 -0.350 0.000 1.082 328 F CA 0.916 58.843 58.000 -0.122 0.000 1.313 328 F CB -1.235 37.770 39.000 0.008 0.000 1.024 328 F HN 0.402 nan 8.300 nan 0.000 0.495 329 N N -1.493 117.031 118.700 -0.294 0.000 2.244 329 N HA -0.203 4.517 4.740 -0.033 0.000 0.183 329 N C 1.733 176.564 175.510 -1.131 0.000 1.016 329 N CA 0.818 53.323 53.050 -0.909 0.000 0.866 329 N CB -0.196 37.706 38.487 -0.975 0.000 0.980 329 N HN 0.215 nan 8.380 nan 0.000 0.430 330 W N 0.527 121.452 121.300 -0.626 0.000 2.476 330 W HA 0.038 4.679 4.660 -0.033 0.000 0.281 330 W C 1.940 178.234 176.519 -0.376 0.000 1.230 330 W CA -0.145 56.919 57.345 -0.468 0.000 1.287 330 W CB -0.288 29.071 29.460 -0.168 0.000 1.108 330 W HN 0.135 nan 8.180 nan 0.000 0.567 331 L N 0.768 121.904 121.223 -0.144 0.000 2.042 331 L HA -0.013 4.307 4.340 -0.033 0.000 0.210 331 L C 2.275 178.808 176.870 -0.562 0.000 1.076 331 L CA 2.539 57.255 54.840 -0.207 0.000 0.749 331 L CB -1.369 40.644 42.059 -0.077 0.000 0.893 331 L HN 0.013 nan 8.230 nan 0.000 0.432 332 G N -1.316 106.823 108.800 -1.101 0.000 2.459 332 G HA2 -0.330 3.610 3.960 -0.033 0.000 0.217 332 G HA3 -0.330 3.610 3.960 -0.033 0.000 0.217 332 G C 1.387 175.665 174.900 -1.038 0.000 1.183 332 G CA 1.053 44.814 45.100 -2.232 0.000 0.776 332 G HN 0.447 nan 8.290 nan 0.000 0.552 333 Y N 1.401 121.338 120.300 -0.605 0.000 2.207 333 Y HA -0.030 4.500 4.550 -0.034 0.000 0.287 333 Y C 3.129 178.966 175.900 -0.105 0.000 1.156 333 Y CA 0.117 58.088 58.100 -0.215 0.000 1.182 333 Y CB -1.167 37.163 38.460 -0.217 0.000 0.979 333 Y HN 0.282 nan 8.280 nan 0.000 0.521 334 A N 0.192 123.026 122.820 0.023 0.000 2.019 334 A HA -0.259 4.041 4.320 -0.033 0.000 0.219 334 A C 2.159 179.739 177.584 -0.006 0.000 1.164 334 A CA 1.705 53.761 52.037 0.032 0.000 0.644 334 A CB -1.063 17.940 19.000 0.006 0.000 0.805 334 A HN 0.556 nan 8.150 nan 0.000 0.449 335 N N 0.201 118.857 118.700 -0.073 0.000 2.205 335 N HA -0.124 4.596 4.740 -0.033 0.000 0.186 335 N C 1.498 177.062 175.510 0.090 0.000 1.015 335 N CA 1.599 54.643 53.050 -0.011 0.000 0.862 335 N CB -0.254 38.203 38.487 -0.050 0.000 0.986 335 N HN 0.290 nan 8.380 nan 0.000 0.429 336 S N -0.948 114.826 115.700 0.123 0.000 2.500 336 S HA 0.006 4.456 4.470 -0.033 0.000 0.239 336 S C 1.524 176.170 174.600 0.077 0.000 0.989 336 S CA 0.836 59.116 58.200 0.134 0.000 0.951 336 S CB -0.203 63.083 63.200 0.144 0.000 0.759 336 S HN 0.608 nan 8.310 nan 0.000 0.523 337 A N 0.176 123.025 122.820 0.048 0.000 2.197 337 A HA 0.359 4.659 4.320 -0.033 0.000 0.210 337 A C 1.819 179.392 177.584 -0.019 0.000 1.180 337 A CA 0.008 52.055 52.037 0.016 0.000 0.846 337 A CB -0.165 18.848 19.000 0.021 0.000 0.884 337 A HN 0.440 nan 8.150 nan 0.000 0.487 338 M N -0.310 119.277 119.600 -0.021 0.000 2.287 338 M HA -0.031 4.429 4.480 -0.033 0.000 0.266 338 M C 1.587 177.805 176.300 -0.137 0.000 1.079 338 M CA 0.831 56.099 55.300 -0.053 0.000 1.146 338 M CB -0.291 32.294 32.600 -0.026 0.000 1.374 338 M HN 0.288 nan 8.290 nan 0.000 0.435 339 N N 0.564 119.157 118.700 -0.180 0.000 2.104 339 N HA -0.105 4.615 4.740 -0.033 0.000 0.190 339 N C -0.983 174.074 175.510 -0.754 0.000 1.024 339 N CA 1.417 54.182 53.050 -0.476 0.000 0.853 339 N CB -1.752 36.519 38.487 -0.360 0.000 1.008 339 N HN 0.198 nan 8.380 nan 0.000 0.424 340 P HA -0.028 nan 4.420 nan 0.000 0.217 340 P C 1.390 178.637 177.300 -0.088 0.000 1.150 340 P CA 0.827 63.841 63.100 -0.143 0.000 0.832 340 P CB 0.105 31.753 31.700 -0.087 0.000 0.787 341 I N -1.105 119.396 120.570 -0.116 0.000 2.142 341 I HA -0.220 3.930 4.170 -0.033 0.000 0.240 341 I C 2.256 178.355 176.117 -0.030 0.000 1.078 341 I CA 1.415 62.689 61.300 -0.043 0.000 1.343 341 I CB -0.681 37.293 38.000 -0.043 0.000 1.046 341 I HN -0.167 nan 8.210 nan 0.000 0.405 342 I N -0.166 120.325 120.570 -0.132 0.000 2.315 342 I HA -0.333 3.817 4.170 -0.033 0.000 0.251 342 I C 2.057 178.166 176.117 -0.012 0.000 1.125 342 I CA 1.426 62.664 61.300 -0.104 0.000 1.392 342 I CB -0.465 37.429 38.000 -0.177 0.000 1.065 342 I HN 0.244 nan 8.210 nan 0.000 0.424 343 Y N -0.207 120.070 120.300 -0.039 0.000 2.616 343 Y HA -0.113 4.418 4.550 -0.032 0.000 0.296 343 Y C 2.412 178.311 175.900 -0.002 0.000 1.154 343 Y CA -0.282 57.716 58.100 -0.170 0.000 1.325 343 Y CB -1.362 36.748 38.460 -0.584 0.000 1.007 343 Y HN 0.271 nan 8.280 nan 0.000 0.542 344 C N -0.631 118.816 119.300 0.244 0.000 2.539 344 C HA -0.023 4.417 4.460 -0.033 0.000 0.271 344 C C 2.406 177.498 174.990 0.169 0.000 1.412 344 C CA 0.080 59.246 59.018 0.246 0.000 1.729 344 C CB -1.295 26.589 27.740 0.241 0.000 1.739 344 C HN 0.461 nan 8.230 nan 0.000 0.570 345 R N 0.836 121.425 120.500 0.150 0.000 2.237 345 R HA -0.051 4.269 4.340 -0.033 0.000 0.219 345 R C 1.102 177.482 176.300 0.132 0.000 1.080 345 R CA 0.631 56.806 56.100 0.125 0.000 0.995 345 R CB -0.052 30.318 30.300 0.117 0.000 0.875 345 R HN 0.407 nan 8.270 nan 0.000 0.462 346 S N 0.548 116.352 115.700 0.172 0.000 2.422 346 S HA 0.228 4.677 4.470 -0.033 0.000 0.308 346 S C -1.908 172.771 174.600 0.131 0.000 1.097 346 S CA -2.070 56.236 58.200 0.178 0.000 1.099 346 S CB 1.397 64.784 63.200 0.313 0.000 0.976 346 S HN -0.167 nan 8.310 nan 0.000 0.471 347 P HA -0.176 nan 4.420 nan 0.000 0.217 347 P C 0.918 178.213 177.300 -0.008 0.000 1.158 347 P CA 1.447 64.568 63.100 0.036 0.000 0.887 347 P CB 0.087 31.799 31.700 0.020 0.000 0.792 348 D N -1.791 118.579 120.400 -0.050 0.000 2.097 348 D HA -0.139 4.481 4.640 -0.033 0.000 0.195 348 D C 1.937 178.068 176.300 -0.282 0.000 0.989 348 D CA 1.144 55.042 54.000 -0.170 0.000 0.827 348 D CB -0.541 40.112 40.800 -0.245 0.000 0.966 348 D HN 0.152 nan 8.370 nan 0.000 0.456 349 F N 1.346 121.136 119.950 -0.267 0.000 2.102 349 F HA -0.083 4.423 4.527 -0.035 0.000 0.298 349 F C 2.714 178.083 175.800 -0.718 0.000 1.105 349 F CA 0.911 58.562 58.000 -0.582 0.000 1.239 349 F CB -0.361 38.329 39.000 -0.518 0.000 0.991 349 F HN -0.215 nan 8.300 nan 0.000 0.474 350 R N 0.417 120.864 120.500 -0.089 0.000 2.094 350 R HA -0.225 4.095 4.340 -0.033 0.000 0.239 350 R C 2.211 178.540 176.300 0.049 0.000 1.137 350 R CA 1.958 58.099 56.100 0.069 0.000 0.943 350 R CB -0.257 30.111 30.300 0.113 0.000 0.850 350 R HN 0.112 nan 8.270 nan 0.000 0.433 351 K N -0.677 119.715 120.400 -0.014 0.000 2.103 351 K HA -0.112 4.188 4.320 -0.033 0.000 0.207 351 K C 1.901 178.492 176.600 -0.015 0.000 1.048 351 K CA 1.513 57.794 56.287 -0.009 0.000 0.930 351 K CB -0.077 32.404 32.500 -0.032 0.000 0.716 351 K HN 0.258 nan 8.250 nan 0.000 0.444 352 A N 0.132 122.893 122.820 -0.098 0.000 1.968 352 A HA -0.098 4.202 4.320 -0.033 0.000 0.217 352 A C 1.776 179.423 177.584 0.106 0.000 1.169 352 A CA 1.042 53.037 52.037 -0.069 0.000 0.638 352 A CB -0.507 18.373 19.000 -0.200 0.000 0.812 352 A HN 0.158 nan 8.150 nan 0.000 0.446 353 F N 0.347 120.355 119.950 0.096 0.000 2.084 353 F HA -0.062 4.445 4.527 -0.033 0.000 0.296 353 F C 2.215 178.055 175.800 0.066 0.000 1.111 353 F CA 1.397 59.456 58.000 0.099 0.000 1.224 353 F CB -0.952 38.121 39.000 0.123 0.000 0.991 353 F HN 0.135 nan 8.300 nan 0.000 0.471 354 K N -0.202 120.354 120.400 0.259 0.000 2.063 354 K HA -0.201 4.099 4.320 -0.033 0.000 0.208 354 K C 2.321 178.984 176.600 0.105 0.000 1.048 354 K CA 1.376 57.752 56.287 0.148 0.000 0.928 354 K CB -0.187 32.379 32.500 0.111 0.000 0.713 354 K HN 0.065 nan 8.250 nan 0.000 0.442 355 R N 0.888 121.444 120.500 0.093 0.000 2.075 355 R HA -0.082 4.238 4.340 -0.033 0.000 0.232 355 R C 2.177 178.520 176.300 0.072 0.000 1.126 355 R CA 1.134 57.273 56.100 0.064 0.000 0.963 355 R CB -0.195 30.129 30.300 0.040 0.000 0.858 355 R HN 0.158 nan 8.270 nan 0.000 0.435 356 L N 0.721 122.007 121.223 0.104 0.000 2.056 356 L HA -0.153 4.167 4.340 -0.033 0.000 0.207 356 L C 2.165 179.082 176.870 0.079 0.000 1.078 356 L CA 1.019 55.919 54.840 0.099 0.000 0.749 356 L CB -0.180 41.967 42.059 0.147 0.000 0.901 356 L HN 0.240 nan 8.230 nan 0.000 0.433 357 L N -0.289 120.985 121.223 0.085 0.000 2.622 357 L HA 0.071 4.391 4.340 -0.033 0.000 0.233 357 L C 1.277 178.173 176.870 0.043 0.000 1.156 357 L CA 0.111 54.985 54.840 0.056 0.000 0.866 357 L CB -0.858 41.233 42.059 0.054 0.000 0.980 357 L HN 0.339 nan 8.230 nan 0.000 0.448 358 A N 0.000 122.847 122.820 0.045 0.000 2.254 358 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 358 A CA 0.000 52.057 52.037 0.033 0.000 0.836 358 A CB 0.000 19.016 19.000 0.026 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486