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 2ip1_1_A DATA FIRST_RESID 99 DATA SEQUENCE DYDKLIKQFG TKPVNEETLK RFKQVTGREP HHFLRKGLFF SERDFTKILD DATA SEQUENCE LYEQGKPFFL YTGRGPSSDS MHLGHMIPFV FTKWLQEVFD VPLVIELTDD DATA SEQUENCE EKFLFKHKLT INDVKNFARE NAKDIIAVGF DPKNTFIFSD LQYMGGAFYE DATA SEQUENCE TVVRVSRQIT GSTAKAVFGF NDSDCIGKFH FASIQIATAF PSSFPNVLGL DATA SEQUENCE PDKTPCLIPC AIDQDPYFRV CRDVADKLKY SKPALLHSRF FPALQGXXXX DATA SEQUENCE XXXXDDTTAI FMTDTPKQIQ KKINKYAFSG GQVSADLHRE LGGNPDVDVA DATA SEQUENCE YQYLSFFKDD DVFLKECYDK YKSGELLSGE MKKLCIETLQ EFVKAFQERR DATA SEQUENCE AQVDEETLDK FMVPHKLVWG EKERLVAPK 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 99 D HA 0.000 nan 4.640 nan 0.000 0.175 99 D C 0.000 176.123 176.300 -0.295 0.000 2.045 99 D CA 0.000 53.844 54.000 -0.260 0.000 0.868 99 D CB 0.000 40.598 40.800 -0.336 0.000 0.688 100 Y N 1.928 122.137 120.300 -0.151 0.000 2.395 100 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 100 Y C 1.837 177.673 175.900 -0.107 0.000 1.123 100 Y CA 1.655 59.601 58.100 -0.258 0.000 1.227 100 Y CB 0.080 38.099 38.460 -0.735 0.000 1.012 100 Y HN 0.171 nan 8.280 nan 0.000 0.552 101 D N 0.033 120.467 120.400 0.055 0.000 2.224 101 D HA -0.078 4.562 4.640 0.000 0.000 0.205 101 D C 2.051 178.387 176.300 0.061 0.000 0.965 101 D CA 1.322 55.371 54.000 0.082 0.000 0.852 101 D CB -0.637 40.199 40.800 0.060 0.000 0.947 101 D HN 0.265 nan 8.370 nan 0.000 0.494 102 K N 1.191 121.599 120.400 0.015 0.000 2.147 102 K HA 0.052 4.372 4.320 0.000 0.000 0.205 102 K C 2.251 178.845 176.600 -0.010 0.000 1.049 102 K CA 1.097 57.375 56.287 -0.014 0.000 0.936 102 K CB -1.204 31.267 32.500 -0.050 0.000 0.722 102 K HN 0.298 nan 8.250 nan 0.000 0.446 103 L N -0.433 120.822 121.223 0.053 0.000 2.072 103 L HA 0.002 4.342 4.340 0.000 0.000 0.205 103 L C 2.672 179.694 176.870 0.253 0.000 1.079 103 L CA 0.909 55.837 54.840 0.146 0.000 0.752 103 L CB -0.437 41.825 42.059 0.339 0.000 0.906 103 L HN 0.267 nan 8.230 nan 0.000 0.436 104 I N 0.983 121.722 120.570 0.282 0.000 2.118 104 I HA -0.382 3.788 4.170 0.000 0.000 0.241 104 I C 3.190 179.385 176.117 0.130 0.000 1.070 104 I CA 2.185 63.622 61.300 0.230 0.000 1.327 104 I CB -0.553 37.587 38.000 0.233 0.000 1.034 104 I HN 0.248 nan 8.210 nan 0.000 0.405 105 K N 0.372 120.817 120.400 0.075 0.000 2.057 105 K HA -0.191 4.129 4.320 0.000 0.000 0.207 105 K C 2.189 178.777 176.600 -0.020 0.000 1.049 105 K CA 1.985 58.288 56.287 0.028 0.000 0.931 105 K CB -1.690 30.817 32.500 0.012 0.000 0.714 105 K HN 0.534 nan 8.250 nan 0.000 0.440 106 Q N -0.483 119.257 119.800 -0.100 0.000 2.079 106 Q HA 0.089 4.429 4.340 0.000 0.000 0.200 106 Q C 2.141 177.986 176.000 -0.259 0.000 0.974 106 Q CA 1.668 57.325 55.803 -0.243 0.000 0.840 106 Q CB -0.612 27.870 28.738 -0.427 0.000 0.898 106 Q HN 0.739 nan 8.270 nan 0.000 0.430 107 F N -0.272 119.694 119.950 0.026 0.000 2.512 107 F HA 0.391 4.918 4.527 0.000 0.000 0.296 107 F C 1.847 177.654 175.800 0.011 0.000 1.110 107 F CA 0.565 58.573 58.000 0.013 0.000 1.446 107 F CB 0.147 39.132 39.000 -0.027 0.000 1.092 107 F HN 0.420 nan 8.300 nan 0.000 0.554 108 G N 1.293 110.186 108.800 0.155 0.000 2.212 108 G HA2 -0.251 3.709 3.960 0.000 0.000 0.255 108 G HA3 -0.251 3.709 3.960 0.000 0.000 0.255 108 G C 0.332 175.298 174.900 0.110 0.000 1.062 108 G CA 0.322 45.487 45.100 0.110 0.000 0.815 108 G HN 0.531 nan 8.290 nan 0.000 0.497 109 T N -2.851 111.764 114.554 0.102 0.000 2.852 109 T HA 0.679 5.029 4.350 0.000 0.000 0.281 109 T C 0.207 174.958 174.700 0.084 0.000 0.993 109 T CA -0.219 61.925 62.100 0.075 0.000 0.933 109 T CB 2.141 70.977 68.868 -0.054 0.000 1.187 109 T HN 0.428 nan 8.240 nan 0.000 0.559 110 K N 1.843 122.297 120.400 0.090 0.000 2.307 110 K HA 0.412 4.733 4.320 0.000 0.000 0.263 110 K C -2.611 174.038 176.600 0.080 0.000 0.973 110 K CA -2.642 53.698 56.287 0.088 0.000 0.846 110 K CB 1.085 33.642 32.500 0.096 0.000 1.100 110 K HN 0.397 nan 8.250 nan 0.000 0.438 111 P HA -0.038 nan 4.420 nan 0.000 0.269 111 P C -0.471 176.881 177.300 0.087 0.000 1.209 111 P CA -0.321 62.842 63.100 0.104 0.000 0.776 111 P CB 0.791 32.565 31.700 0.124 0.000 0.876 112 V N 4.451 124.408 119.914 0.071 0.000 2.455 112 V HA 0.140 4.260 4.120 0.000 0.000 0.273 112 V C 0.882 177.027 176.094 0.084 0.000 1.045 112 V CA 0.263 62.603 62.300 0.066 0.000 0.976 112 V CB -0.182 31.651 31.823 0.017 0.000 0.993 112 V HN 0.761 nan 8.190 nan 0.000 0.475 113 N N 3.800 122.554 118.700 0.090 0.000 3.167 113 N HA 0.459 5.199 4.740 0.000 0.000 0.323 113 N C 0.966 176.527 175.510 0.085 0.000 1.478 113 N CA -0.159 52.941 53.050 0.082 0.000 0.753 113 N CB 0.709 39.243 38.487 0.079 0.000 1.721 113 N HN 0.257 nan 8.380 nan 0.000 0.618 114 E N -0.184 120.060 120.200 0.075 0.000 2.118 114 E HA -0.200 4.150 4.350 0.000 0.000 0.195 114 E C 1.271 177.928 176.600 0.095 0.000 0.992 114 E CA 1.759 58.205 56.400 0.077 0.000 0.804 114 E CB -1.012 28.724 29.700 0.061 0.000 0.741 114 E HN 0.666 nan 8.360 nan 0.000 0.458 115 E N 0.289 120.546 120.200 0.095 0.000 2.106 115 E HA -0.105 4.245 4.350 0.000 0.000 0.192 115 E C 2.378 179.061 176.600 0.140 0.000 0.984 115 E CA 1.670 58.132 56.400 0.104 0.000 0.806 115 E CB -0.789 28.964 29.700 0.088 0.000 0.750 115 E HN 0.618 nan 8.360 nan 0.000 0.458 116 T N 2.217 116.867 114.554 0.159 0.000 2.746 116 T HA -0.072 4.278 4.350 0.000 0.000 0.267 116 T C 2.176 177.044 174.700 0.281 0.000 1.039 116 T CA 0.868 63.105 62.100 0.229 0.000 1.142 116 T CB -0.208 68.792 68.868 0.219 0.000 0.866 116 T HN 0.092 nan 8.240 nan 0.000 0.444 117 L N 0.780 122.131 121.223 0.213 0.000 2.109 117 L HA -0.025 4.315 4.340 0.000 0.000 0.207 117 L C 3.287 180.312 176.870 0.258 0.000 1.086 117 L CA 1.426 56.403 54.840 0.229 0.000 0.760 117 L CB -0.860 41.280 42.059 0.135 0.000 0.910 117 L HN 0.291 nan 8.230 nan 0.000 0.437 118 K N 0.247 120.760 120.400 0.187 0.000 2.026 118 K HA -0.164 4.156 4.320 0.000 0.000 0.208 118 K C 2.231 178.930 176.600 0.165 0.000 1.048 118 K CA 1.233 57.614 56.287 0.155 0.000 0.929 118 K CB -0.741 31.826 32.500 0.111 0.000 0.713 118 K HN 0.121 nan 8.250 nan 0.000 0.439 119 R N -1.132 119.473 120.500 0.175 0.000 2.096 119 R HA -0.008 4.332 4.340 0.000 0.000 0.235 119 R C 2.184 178.583 176.300 0.166 0.000 1.127 119 R CA 1.523 57.711 56.100 0.147 0.000 0.968 119 R CB -0.632 29.748 30.300 0.134 0.000 0.861 119 R HN 0.584 nan 8.270 nan 0.000 0.440 120 F N 2.029 122.068 119.950 0.148 0.000 2.069 120 F HA -0.312 4.215 4.527 0.000 0.000 0.298 120 F C 2.432 178.292 175.800 0.100 0.000 1.113 120 F CA 2.231 60.330 58.000 0.164 0.000 1.214 120 F CB -0.241 38.922 39.000 0.272 0.000 0.978 120 F HN -0.093 nan 8.300 nan 0.000 0.474 121 K N 0.591 121.123 120.400 0.220 0.000 2.032 121 K HA -0.245 4.075 4.320 0.000 0.000 0.209 121 K C 2.263 178.853 176.600 -0.017 0.000 1.048 121 K CA 1.877 58.225 56.287 0.102 0.000 0.927 121 K CB -0.837 31.775 32.500 0.187 0.000 0.712 121 K HN 0.447 nan 8.250 nan 0.000 0.441 122 Q N 0.207 120.019 119.800 0.020 0.000 2.096 122 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 122 Q C 1.957 177.951 176.000 -0.010 0.000 0.982 122 Q CA 2.049 57.862 55.803 0.015 0.000 0.850 122 Q CB -0.064 28.698 28.738 0.040 0.000 0.901 122 Q HN 0.276 nan 8.270 nan 0.000 0.422 123 V N 0.487 120.373 119.914 -0.047 0.000 2.346 123 V HA -0.180 3.940 4.120 0.000 0.000 0.244 123 V C 2.483 178.565 176.094 -0.020 0.000 1.037 123 V CA 2.134 64.430 62.300 -0.008 0.000 1.029 123 V CB -0.596 31.224 31.823 -0.004 0.000 0.663 123 V HN 0.634 nan 8.190 nan 0.000 0.454 124 T N -3.384 110.976 114.554 -0.323 0.000 3.051 124 T HA 0.260 4.610 4.350 0.000 0.000 0.255 124 T C 1.672 176.260 174.700 -0.186 0.000 1.085 124 T CA 1.092 62.937 62.100 -0.425 0.000 1.109 124 T CB 0.638 68.897 68.868 -1.016 0.000 0.921 124 T HN 0.911 nan 8.240 nan 0.000 0.488 125 G N 1.892 110.613 108.800 -0.131 0.000 2.184 125 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 125 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 125 G C 0.201 175.091 174.900 -0.016 0.000 0.975 125 G CA 0.039 45.115 45.100 -0.040 0.000 0.642 125 G HN 0.663 nan 8.290 nan 0.000 0.536 126 R N 0.517 120.986 120.500 -0.051 0.000 2.604 126 R HA 0.480 4.820 4.340 0.000 0.000 0.287 126 R C -0.068 176.423 176.300 0.319 0.000 0.970 126 R CA -0.862 55.304 56.100 0.111 0.000 0.946 126 R CB 0.857 31.217 30.300 0.099 0.000 1.127 126 R HN 0.227 nan 8.270 nan 0.000 0.473 127 E N 2.715 123.099 120.200 0.305 0.000 2.392 127 E HA 0.135 4.485 4.350 0.000 0.000 0.264 127 E C -2.038 174.817 176.600 0.425 0.000 1.024 127 E CA -1.933 54.650 56.400 0.304 0.000 0.903 127 E CB -0.016 29.782 29.700 0.163 0.000 0.963 127 E HN 0.197 nan 8.360 nan 0.000 0.432 128 P HA -0.046 nan 4.420 nan 0.000 0.266 128 P C 0.173 177.309 177.300 -0.274 0.000 1.195 128 P CA 0.251 63.295 63.100 -0.095 0.000 0.768 128 P CB 0.329 31.976 31.700 -0.088 0.000 0.838 129 H N 3.661 122.131 119.070 -1.000 0.000 3.016 129 H HA -0.084 4.472 4.556 0.000 0.000 0.345 129 H C 1.736 176.724 175.328 -0.566 0.000 1.066 129 H CA 0.564 55.862 56.048 -1.251 0.000 1.390 129 H CB 0.720 29.229 29.762 -2.088 0.000 1.344 129 H HN 0.639 nan 8.280 nan 0.000 0.605 130 H N 4.039 122.513 119.070 -0.993 0.000 2.421 130 H HA -0.139 4.417 4.556 0.000 0.000 0.298 130 H C 1.515 176.781 175.328 -0.103 0.000 1.087 130 H CA 0.927 56.693 56.048 -0.469 0.000 1.330 130 H CB -0.350 29.155 29.762 -0.427 0.000 1.388 130 H HN 0.395 nan 8.280 nan 0.000 0.526 131 F N 1.417 121.060 119.950 -0.511 0.000 2.161 131 F HA -0.087 4.440 4.527 0.000 0.000 0.300 131 F C 2.724 178.410 175.800 -0.190 0.000 1.089 131 F CA 0.465 58.303 58.000 -0.270 0.000 1.282 131 F CB -0.965 37.887 39.000 -0.247 0.000 1.010 131 F HN 0.138 nan 8.300 nan 0.000 0.485 132 L N -0.651 120.575 121.223 0.004 0.000 2.072 132 L HA -0.116 4.225 4.340 0.000 0.000 0.205 132 L C 2.585 179.440 176.870 -0.025 0.000 1.079 132 L CA 0.982 55.800 54.840 -0.037 0.000 0.752 132 L CB -0.523 41.478 42.059 -0.096 0.000 0.906 132 L HN -0.036 nan 8.230 nan 0.000 0.436 133 R N 0.460 120.937 120.500 -0.039 0.000 2.120 133 R HA -0.145 4.196 4.340 0.000 0.000 0.234 133 R C 1.782 178.085 176.300 0.004 0.000 1.123 133 R CA 1.131 57.224 56.100 -0.012 0.000 0.975 133 R CB -0.207 30.083 30.300 -0.016 0.000 0.866 133 R HN 0.347 nan 8.270 nan 0.000 0.446 134 K N -0.585 119.827 120.400 0.021 0.000 2.404 134 K HA 0.110 4.430 4.320 0.000 0.000 0.194 134 K C 0.756 177.355 176.600 -0.002 0.000 1.023 134 K CA 0.464 56.766 56.287 0.025 0.000 1.094 134 K CB 0.846 33.395 32.500 0.082 0.000 0.841 134 K HN 0.327 nan 8.250 nan 0.000 0.523 135 G N 1.739 110.533 108.800 -0.009 0.000 2.153 135 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 135 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 135 G C 0.602 175.445 174.900 -0.094 0.000 0.994 135 G CA 0.322 45.409 45.100 -0.021 0.000 0.698 135 G HN 0.289 nan 8.290 nan 0.000 0.521 136 L N -0.835 120.298 121.223 -0.150 0.000 2.109 136 L HA 0.479 4.819 4.340 0.000 0.000 0.207 136 L C 1.001 177.556 176.870 -0.526 0.000 1.086 136 L CA 1.227 55.835 54.840 -0.386 0.000 0.760 136 L CB -0.172 41.537 42.059 -0.584 0.000 0.910 136 L HN 0.191 nan 8.230 nan 0.000 0.437 137 F N -0.243 119.485 119.950 -0.369 0.000 2.385 137 F HA 0.268 4.795 4.527 0.000 0.000 0.360 137 F C 0.521 176.202 175.800 -0.198 0.000 1.122 137 F CA -0.546 57.220 58.000 -0.390 0.000 1.090 137 F CB 0.904 39.488 39.000 -0.695 0.000 1.150 137 F HN 0.083 nan 8.300 nan 0.000 0.472 138 F N 0.252 120.117 119.950 -0.143 0.000 2.871 138 F HA 0.448 4.975 4.527 0.000 0.000 0.344 138 F C 0.107 175.893 175.800 -0.023 0.000 1.078 138 F CA -0.227 57.707 58.000 -0.109 0.000 1.149 138 F CB -0.177 38.709 39.000 -0.191 0.000 1.087 138 F HN 0.203 nan 8.300 nan 0.000 0.557 139 S N 0.293 115.615 115.700 -0.631 0.000 2.656 139 S HA 0.814 5.285 4.470 0.000 0.000 0.273 139 S C -1.304 173.261 174.600 -0.059 0.000 1.168 139 S CA -0.263 57.760 58.200 -0.295 0.000 0.817 139 S CB 2.454 65.430 63.200 -0.373 0.000 1.146 139 S HN 0.458 nan 8.310 nan 0.000 0.475 140 E N 0.027 120.283 120.200 0.094 0.000 2.423 140 E HA 0.666 5.016 4.350 0.000 0.000 0.280 140 E C -1.499 175.171 176.600 0.117 0.000 1.030 140 E CA -1.009 55.396 56.400 0.009 0.000 0.812 140 E CB 1.179 30.862 29.700 -0.029 0.000 1.313 140 E HN 0.648 nan 8.360 nan 0.000 0.456 141 R N 0.641 121.168 120.500 0.045 0.000 2.502 141 R HA 0.309 4.649 4.340 0.000 0.000 0.300 141 R C -1.092 175.239 176.300 0.051 0.000 0.984 141 R CA -0.620 55.530 56.100 0.083 0.000 0.882 141 R CB 0.947 31.306 30.300 0.098 0.000 1.180 141 R HN 0.745 nan 8.270 nan 0.000 0.444 142 D N 1.648 122.088 120.400 0.066 0.000 3.076 142 D HA -0.250 4.390 4.640 0.000 0.000 0.218 142 D C 0.532 176.855 176.300 0.038 0.000 1.156 142 D CA 0.916 54.936 54.000 0.033 0.000 0.921 142 D CB -0.923 39.876 40.800 -0.001 0.000 1.113 142 D HN 0.487 nan 8.370 nan 0.000 0.418 143 F N 0.988 120.896 119.950 -0.070 0.000 2.202 143 F HA -0.178 4.349 4.527 0.000 0.000 0.301 143 F C 2.299 178.060 175.800 -0.066 0.000 1.082 143 F CA 2.038 59.992 58.000 -0.077 0.000 1.313 143 F CB -0.313 38.681 39.000 -0.011 0.000 1.024 143 F HN 0.004 nan 8.300 nan 0.000 0.495 144 T N 0.466 114.994 114.554 -0.044 0.000 2.699 144 T HA -0.299 4.051 4.350 0.000 0.000 0.268 144 T C 2.053 176.635 174.700 -0.196 0.000 1.036 144 T CA 1.944 63.973 62.100 -0.119 0.000 1.147 144 T CB -0.355 68.504 68.868 -0.016 0.000 0.862 144 T HN 0.366 nan 8.240 nan 0.000 0.446 145 K N 0.637 120.937 120.400 -0.166 0.000 2.097 145 K HA -0.095 4.225 4.320 0.000 0.000 0.206 145 K C 2.116 178.528 176.600 -0.312 0.000 1.049 145 K CA 1.169 57.350 56.287 -0.175 0.000 0.933 145 K CB -0.199 32.231 32.500 -0.115 0.000 0.717 145 K HN 0.192 nan 8.250 nan 0.000 0.442 146 I N 1.998 122.277 120.570 -0.485 0.000 2.179 146 I HA -0.256 3.914 4.170 0.000 0.000 0.242 146 I C 2.391 178.006 176.117 -0.837 0.000 1.088 146 I CA 1.236 62.009 61.300 -0.877 0.000 1.357 146 I CB -1.120 36.262 38.000 -1.030 0.000 1.051 146 I HN 0.254 nan 8.210 nan 0.000 0.409 147 L N 0.328 121.137 121.223 -0.689 0.000 2.042 147 L HA -0.244 4.096 4.340 0.000 0.000 0.210 147 L C 2.264 179.030 176.870 -0.174 0.000 1.076 147 L CA 1.309 55.920 54.840 -0.381 0.000 0.749 147 L CB -0.787 41.081 42.059 -0.319 0.000 0.893 147 L HN 0.208 nan 8.230 nan 0.000 0.432 148 D N 0.338 120.630 120.400 -0.180 0.000 2.116 148 D HA -0.187 4.453 4.640 0.000 0.000 0.193 148 D C 2.381 178.640 176.300 -0.069 0.000 0.998 148 D CA 1.288 55.231 54.000 -0.096 0.000 0.836 148 D CB -0.270 40.476 40.800 -0.090 0.000 0.951 148 D HN 0.268 nan 8.370 nan 0.000 0.449 149 L N -0.539 120.616 121.223 -0.113 0.000 1.994 149 L HA -0.202 4.139 4.340 0.000 0.000 0.208 149 L C 2.482 179.393 176.870 0.068 0.000 1.071 149 L CA 1.077 55.903 54.840 -0.024 0.000 0.745 149 L CB -0.558 41.484 42.059 -0.028 0.000 0.892 149 L HN 0.054 nan 8.230 nan 0.000 0.431 150 Y N 0.936 121.230 120.300 -0.010 0.000 2.165 150 Y HA -0.336 4.214 4.550 0.000 0.000 0.286 150 Y C 2.668 178.597 175.900 0.048 0.000 1.155 150 Y CA 2.113 60.281 58.100 0.113 0.000 1.164 150 Y CB -0.120 38.420 38.460 0.133 0.000 0.978 150 Y HN 0.212 nan 8.280 nan 0.000 0.513 151 E N -0.290 119.960 120.200 0.084 0.000 2.110 151 E HA -0.276 4.074 4.350 0.000 0.000 0.193 151 E C 1.851 178.414 176.600 -0.062 0.000 0.988 151 E CA 1.623 58.035 56.400 0.019 0.000 0.804 151 E CB -0.095 29.624 29.700 0.032 0.000 0.745 151 E HN 0.659 nan 8.360 nan 0.000 0.458 152 Q N -1.220 118.548 119.800 -0.054 0.000 2.451 152 Q HA 0.098 4.438 4.340 0.000 0.000 0.206 152 Q C 0.901 176.855 176.000 -0.076 0.000 0.947 152 Q CA 0.435 56.208 55.803 -0.051 0.000 0.937 152 Q CB 0.811 29.534 28.738 -0.025 0.000 1.025 152 Q HN 0.437 nan 8.270 nan 0.000 0.511 153 G N 1.628 110.347 108.800 -0.135 0.000 2.160 153 G HA2 -0.289 3.672 3.960 0.000 0.000 0.244 153 G HA3 -0.289 3.672 3.960 0.000 0.000 0.244 153 G C -0.286 174.584 174.900 -0.050 0.000 1.022 153 G CA 0.107 45.112 45.100 -0.158 0.000 0.741 153 G HN 0.190 nan 8.290 nan 0.000 0.508 154 K N 0.844 121.251 120.400 0.011 0.000 2.098 154 K HA 0.565 4.885 4.320 0.000 0.000 0.258 154 K C -2.074 174.618 176.600 0.154 0.000 0.973 154 K CA -1.811 54.520 56.287 0.073 0.000 0.898 154 K CB 1.703 34.244 32.500 0.069 0.000 1.057 154 K HN 0.105 nan 8.250 nan 0.000 0.447 155 P HA 0.222 nan 4.420 nan 0.000 0.277 155 P C -1.112 176.325 177.300 0.229 0.000 1.240 155 P CA -0.256 62.938 63.100 0.157 0.000 0.798 155 P CB 0.441 32.277 31.700 0.227 0.000 0.979 156 F N -0.445 119.498 119.950 -0.012 0.000 2.789 156 F HA 0.793 5.320 4.527 0.000 0.000 0.319 156 F C -1.278 174.501 175.800 -0.036 0.000 1.168 156 F CA -1.336 56.645 58.000 -0.030 0.000 0.934 156 F CB 0.932 39.840 39.000 -0.152 0.000 1.375 156 F HN 0.321 nan 8.300 nan 0.000 0.480 157 F N -0.276 119.618 119.950 -0.093 0.000 2.675 157 F HA 0.893 5.420 4.527 0.000 0.000 0.324 157 F C -2.088 173.673 175.800 -0.065 0.000 1.106 157 F CA -1.858 55.983 58.000 -0.265 0.000 0.970 157 F CB 1.293 40.079 39.000 -0.356 0.000 1.385 157 F HN 0.537 nan 8.300 nan 0.000 0.489 158 L N 1.500 122.704 121.223 -0.031 0.000 2.330 158 L HA 0.555 4.895 4.340 0.000 0.000 0.271 158 L C -1.518 175.360 176.870 0.014 0.000 1.013 158 L CA -1.112 53.686 54.840 -0.070 0.000 0.816 158 L CB 2.071 44.112 42.059 -0.031 0.000 1.287 158 L HN 0.802 nan 8.230 nan 0.000 0.435 159 Y N 0.875 121.086 120.300 -0.148 0.000 2.442 159 Y HA 0.626 5.176 4.550 0.000 0.000 0.344 159 Y C -0.569 175.271 175.900 -0.100 0.000 0.976 159 Y CA -0.324 57.733 58.100 -0.073 0.000 1.040 159 Y CB 2.225 40.651 38.460 -0.056 0.000 1.228 159 Y HN 0.554 nan 8.280 nan 0.000 0.451 160 T N 3.135 117.104 114.554 -0.976 0.000 2.841 160 T HA 0.841 5.191 4.350 0.000 0.000 0.296 160 T C -1.038 172.985 174.700 -1.129 0.000 1.166 160 T CA -0.232 61.293 62.100 -0.958 0.000 1.007 160 T CB 1.529 70.032 68.868 -0.609 0.000 1.253 160 T HN 1.102 nan 8.240 nan 0.000 0.511 161 G N 0.847 109.306 108.800 -0.569 0.000 2.690 161 G HA2 0.681 4.641 3.960 0.000 0.000 0.293 161 G HA3 0.681 4.641 3.960 0.000 0.000 0.293 161 G C -1.837 173.032 174.900 -0.052 0.000 1.399 161 G CA -0.795 44.160 45.100 -0.242 0.000 0.890 161 G HN 0.713 nan 8.290 nan 0.000 0.485 162 R N -0.099 120.395 120.500 -0.010 0.000 2.548 162 R HA 0.591 4.931 4.340 0.000 0.000 0.280 162 R C -0.125 176.153 176.300 -0.036 0.000 1.061 162 R CA -0.252 55.852 56.100 0.007 0.000 0.915 162 R CB 1.559 31.901 30.300 0.070 0.000 1.210 162 R HN 0.933 nan 8.270 nan 0.000 0.442 163 G N 4.339 113.093 108.800 -0.076 0.000 2.338 163 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 163 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 163 G C -2.367 172.501 174.900 -0.054 0.000 1.132 163 G CA -1.415 43.638 45.100 -0.078 0.000 0.922 163 G HN 0.455 nan 8.290 nan 0.000 0.427 164 P HA 0.150 nan 4.420 nan 0.000 0.274 164 P C 0.179 177.535 177.300 0.094 0.000 1.291 164 P CA -0.214 62.922 63.100 0.059 0.000 0.815 164 P CB 0.840 32.619 31.700 0.133 0.000 0.897 165 S N 1.258 116.931 115.700 -0.046 0.000 2.687 165 S HA 0.314 4.785 4.470 0.000 0.000 0.283 165 S C 1.362 175.633 174.600 -0.548 0.000 1.170 165 S CA -0.184 57.922 58.200 -0.156 0.000 1.008 165 S CB 1.043 64.175 63.200 -0.113 0.000 1.026 165 S HN 0.347 nan 8.310 nan 0.000 0.541 166 S N -0.830 114.390 115.700 -0.800 0.000 2.489 166 S HA 0.152 4.622 4.470 0.000 0.000 0.228 166 S C 0.636 174.938 174.600 -0.497 0.000 0.995 166 S CA 0.379 57.888 58.200 -1.153 0.000 0.934 166 S CB -1.392 61.311 63.200 -0.829 0.000 0.771 166 S HN 1.074 nan 8.310 nan 0.000 0.522 167 D N 1.143 121.372 120.400 -0.286 0.000 2.312 167 D HA 0.597 5.237 4.640 0.000 0.000 0.248 167 D C -0.009 176.247 176.300 -0.074 0.000 1.086 167 D CA -0.101 53.798 54.000 -0.168 0.000 0.948 167 D CB 0.776 41.515 40.800 -0.102 0.000 1.162 167 D HN 0.303 nan 8.370 nan 0.000 0.446 168 S N 0.213 115.884 115.700 -0.048 0.000 2.563 168 S HA 0.167 4.637 4.470 0.000 0.000 0.284 168 S C 0.599 175.360 174.600 0.268 0.000 1.331 168 S CA -0.349 57.900 58.200 0.081 0.000 1.047 168 S CB -0.272 62.973 63.200 0.074 0.000 0.859 168 S HN 0.480 nan 8.310 nan 0.000 0.514 169 M N 3.905 123.654 119.600 0.250 0.000 2.245 169 M HA 0.031 4.511 4.480 0.000 0.000 0.335 169 M C -0.011 176.518 176.300 0.381 0.000 1.155 169 M CA 0.244 55.761 55.300 0.361 0.000 1.055 169 M CB 0.043 32.758 32.600 0.192 0.000 1.670 169 M HN 0.673 nan 8.290 nan 0.000 0.447 170 H N 1.790 120.854 119.070 -0.010 0.000 2.615 170 H HA 0.047 4.603 4.556 0.000 0.000 0.363 170 H C 0.571 175.629 175.328 -0.450 0.000 1.148 170 H CA -0.564 55.219 56.048 -0.441 0.000 1.401 170 H CB 0.492 29.703 29.762 -0.918 0.000 1.461 170 H HN 0.613 nan 8.280 nan 0.000 0.588 171 L N 2.036 123.056 121.223 -0.338 0.000 2.034 171 L HA -0.184 4.156 4.340 0.000 0.000 0.217 171 L C 2.244 178.788 176.870 -0.542 0.000 1.077 171 L CA 2.505 57.110 54.840 -0.391 0.000 0.769 171 L CB -1.114 40.685 42.059 -0.435 0.000 0.890 171 L HN 0.862 nan 8.230 nan 0.000 0.435 172 G N -2.419 105.807 108.800 -0.956 0.000 2.448 172 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 172 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 172 G C 1.302 175.813 174.900 -0.648 0.000 1.127 172 G CA 0.983 45.105 45.100 -1.631 0.000 0.766 172 G HN 0.697 nan 8.290 nan 0.000 0.552 173 H N -0.459 118.440 119.070 -0.285 0.000 2.489 173 H HA 0.030 4.586 4.556 0.000 0.000 0.293 173 H C 2.565 177.967 175.328 0.123 0.000 1.066 173 H CA 0.616 56.627 56.048 -0.062 0.000 1.305 173 H CB 0.087 29.846 29.762 -0.006 0.000 1.386 173 H HN 0.202 nan 8.280 nan 0.000 0.551 174 M N 0.212 119.918 119.600 0.176 0.000 2.213 174 M HA -0.153 4.328 4.480 0.000 0.000 0.263 174 M C 2.035 178.532 176.300 0.328 0.000 1.062 174 M CA 0.891 56.390 55.300 0.331 0.000 1.105 174 M CB -0.441 32.381 32.600 0.370 0.000 1.385 174 M HN 0.327 nan 8.290 nan 0.000 0.417 175 I N 0.970 121.585 120.570 0.076 0.000 2.091 175 I HA -0.230 3.940 4.170 0.000 0.000 0.239 175 I C -0.333 175.910 176.117 0.211 0.000 1.061 175 I CA 1.948 63.245 61.300 -0.004 0.000 1.317 175 I CB -3.005 34.754 38.000 -0.402 0.000 1.031 175 I HN 0.134 nan 8.210 nan 0.000 0.401 176 P HA -0.158 nan 4.420 nan 0.000 0.218 176 P C 1.973 179.295 177.300 0.036 0.000 1.148 176 P CA 1.605 64.757 63.100 0.087 0.000 0.822 176 P CB -0.213 31.379 31.700 -0.181 0.000 0.784 177 F N -0.467 119.639 119.950 0.259 0.000 2.163 177 F HA -0.110 4.417 4.527 0.000 0.000 0.297 177 F C 2.538 178.541 175.800 0.339 0.000 1.094 177 F CA 0.908 59.112 58.000 0.340 0.000 1.290 177 F CB -1.622 37.594 39.000 0.359 0.000 1.017 177 F HN -0.303 nan 8.300 nan 0.000 0.483 178 V N -0.155 120.047 119.914 0.481 0.000 2.282 178 V HA -0.345 3.775 4.120 0.000 0.000 0.249 178 V C 2.204 178.412 176.094 0.189 0.000 1.057 178 V CA 2.052 64.554 62.300 0.336 0.000 1.032 178 V CB -0.789 31.279 31.823 0.407 0.000 0.645 178 V HN 0.300 nan 8.190 nan 0.000 0.447 179 F N 1.186 121.152 119.950 0.027 0.000 2.146 179 F HA -0.141 4.386 4.527 0.000 0.000 0.298 179 F C 2.447 178.197 175.800 -0.082 0.000 1.096 179 F CA 2.083 59.930 58.000 -0.254 0.000 1.275 179 F CB -0.716 38.142 39.000 -0.237 0.000 1.008 179 F HN 0.116 nan 8.300 nan 0.000 0.480 180 T N 0.287 114.866 114.554 0.042 0.000 2.821 180 T HA -0.194 4.156 4.350 0.000 0.000 0.267 180 T C 2.063 176.840 174.700 0.129 0.000 1.046 180 T CA 1.444 63.548 62.100 0.006 0.000 1.139 180 T CB -0.262 68.650 68.868 0.073 0.000 0.871 180 T HN 0.215 nan 8.240 nan 0.000 0.454 181 K N -0.357 120.184 120.400 0.235 0.000 2.063 181 K HA -0.173 4.147 4.320 0.000 0.000 0.208 181 K C 2.166 178.791 176.600 0.041 0.000 1.048 181 K CA 1.460 57.810 56.287 0.106 0.000 0.928 181 K CB -0.244 32.136 32.500 -0.200 0.000 0.713 181 K HN 0.483 nan 8.250 nan 0.000 0.442 182 W N 1.571 122.752 121.300 -0.199 0.000 2.381 182 W HA -0.137 4.523 4.660 0.000 0.000 0.301 182 W C 1.500 177.858 176.519 -0.267 0.000 1.205 182 W CA 1.171 58.376 57.345 -0.233 0.000 1.285 182 W CB -0.329 28.919 29.460 -0.354 0.000 1.133 182 W HN -0.007 nan 8.180 nan 0.000 0.521 183 L N 0.543 121.518 121.223 -0.414 0.000 2.013 183 L HA -0.330 4.010 4.340 0.000 0.000 0.212 183 L C 2.802 179.507 176.870 -0.275 0.000 1.073 183 L CA 2.185 56.717 54.840 -0.513 0.000 0.753 183 L CB -1.187 40.703 42.059 -0.282 0.000 0.890 183 L HN 0.177 nan 8.230 nan 0.000 0.432 184 Q N 0.041 119.769 119.800 -0.119 0.000 2.084 184 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 184 Q C 2.296 178.248 176.000 -0.080 0.000 0.978 184 Q CA 2.384 58.170 55.803 -0.029 0.000 0.844 184 Q CB 0.004 28.796 28.738 0.091 0.000 0.898 184 Q HN 0.585 nan 8.270 nan 0.000 0.426 185 E N 0.072 120.177 120.200 -0.157 0.000 2.047 185 E HA -0.135 4.215 4.350 0.000 0.000 0.191 185 E C 1.936 178.377 176.600 -0.266 0.000 0.987 185 E CA 1.635 57.940 56.400 -0.158 0.000 0.799 185 E CB -1.262 28.362 29.700 -0.128 0.000 0.752 185 E HN 0.479 nan 8.360 nan 0.000 0.449 186 V N -2.670 116.899 119.914 -0.574 0.000 2.453 186 V HA -0.011 4.110 4.120 0.000 0.000 0.247 186 V C 2.267 178.022 176.094 -0.566 0.000 1.048 186 V CA 1.653 63.547 62.300 -0.677 0.000 1.049 186 V CB -0.695 30.462 31.823 -1.110 0.000 0.672 186 V HN 0.361 nan 8.190 nan 0.000 0.457 187 F N 0.754 120.517 119.950 -0.312 0.000 2.754 187 F HA 0.325 4.852 4.527 0.000 0.000 0.297 187 F C 1.125 176.929 175.800 0.007 0.000 1.122 187 F CA -0.012 57.882 58.000 -0.178 0.000 1.400 187 F CB -0.475 38.516 39.000 -0.016 0.000 1.117 187 F HN 0.356 nan 8.300 nan 0.000 0.587 188 D N 1.021 121.488 120.400 0.112 0.000 2.737 188 D HA -0.154 4.486 4.640 0.000 0.000 0.238 188 D C -0.648 175.716 176.300 0.106 0.000 1.157 188 D CA 0.705 54.778 54.000 0.122 0.000 0.694 188 D CB -0.869 40.031 40.800 0.167 0.000 1.021 188 D HN 0.147 nan 8.370 nan 0.000 0.420 189 V N -2.407 117.466 119.914 -0.069 0.000 3.001 189 V HA 0.927 5.047 4.120 0.000 0.000 0.314 189 V C -2.390 173.490 176.094 -0.357 0.000 1.099 189 V CA -1.810 60.251 62.300 -0.398 0.000 0.989 189 V CB 2.150 33.557 31.823 -0.694 0.000 1.040 189 V HN 0.056 nan 8.190 nan 0.000 0.434 190 P HA 0.482 nan 4.420 nan 0.000 0.277 190 P C -1.195 175.962 177.300 -0.239 0.000 1.240 190 P CA -0.285 62.550 63.100 -0.442 0.000 0.798 190 P CB 1.618 32.829 31.700 -0.816 0.000 0.979 191 L N 3.284 124.430 121.223 -0.128 0.000 2.385 191 L HA 0.535 4.875 4.340 0.000 0.000 0.273 191 L C -0.983 175.834 176.870 -0.089 0.000 0.990 191 L CA -0.963 53.833 54.840 -0.074 0.000 0.821 191 L CB 1.908 43.934 42.059 -0.053 0.000 1.279 191 L HN 0.256 nan 8.230 nan 0.000 0.412 192 V N 2.961 122.834 119.914 -0.068 0.000 2.513 192 V HA 0.701 4.821 4.120 0.000 0.000 0.299 192 V C -0.413 175.635 176.094 -0.078 0.000 1.035 192 V CA -0.556 61.717 62.300 -0.046 0.000 0.889 192 V CB 1.617 33.301 31.823 -0.232 0.000 0.988 192 V HN 0.684 nan 8.190 nan 0.000 0.440 193 I N 3.376 123.867 120.570 -0.132 0.000 2.439 193 I HA 0.477 4.647 4.170 0.000 0.000 0.283 193 I C -0.137 175.629 176.117 -0.585 0.000 1.023 193 I CA -0.291 60.804 61.300 -0.343 0.000 1.100 193 I CB 1.835 39.657 38.000 -0.297 0.000 1.238 193 I HN 0.833 nan 8.210 nan 0.000 0.445 194 E N 7.328 127.139 120.200 -0.648 0.000 2.200 194 E HA 0.425 4.775 4.350 0.000 0.000 0.283 194 E C -1.291 175.019 176.600 -0.484 0.000 1.015 194 E CA -0.625 55.199 56.400 -0.960 0.000 0.819 194 E CB 1.152 30.722 29.700 -0.216 0.000 1.081 194 E HN 0.545 nan 8.360 nan 0.000 0.397 195 L N 4.611 125.546 121.223 -0.480 0.000 2.262 195 L HA 0.222 4.562 4.340 0.000 0.000 0.288 195 L C 0.583 177.437 176.870 -0.027 0.000 1.035 195 L CA -0.524 54.210 54.840 -0.177 0.000 0.820 195 L CB 1.218 43.191 42.059 -0.142 0.000 1.204 195 L HN 0.606 nan 8.230 nan 0.000 0.424 196 T N -2.947 111.633 114.554 0.043 0.000 4.058 196 T HA 0.074 4.425 4.350 0.000 0.000 0.252 196 T C 0.793 175.532 174.700 0.066 0.000 1.264 196 T CA -0.702 61.478 62.100 0.134 0.000 1.094 196 T CB -0.464 68.487 68.868 0.139 0.000 1.316 196 T HN 0.588 nan 8.240 nan 0.000 0.872 197 D N 1.801 122.263 120.400 0.103 0.000 2.144 197 D HA -0.215 4.425 4.640 0.000 0.000 0.199 197 D C 1.484 177.853 176.300 0.115 0.000 0.984 197 D CA 1.360 55.421 54.000 0.102 0.000 0.834 197 D CB -0.264 40.590 40.800 0.089 0.000 0.955 197 D HN 0.579 nan 8.370 nan 0.000 0.465 198 D N 1.044 121.522 120.400 0.129 0.000 2.097 198 D HA -0.241 4.399 4.640 0.000 0.000 0.195 198 D C 1.894 178.253 176.300 0.098 0.000 0.989 198 D CA 1.312 55.394 54.000 0.137 0.000 0.827 198 D CB -0.908 40.024 40.800 0.220 0.000 0.966 198 D HN 0.454 nan 8.370 nan 0.000 0.456 199 E N 0.571 120.640 120.200 -0.217 0.000 2.070 199 E HA -0.288 4.062 4.350 0.000 0.000 0.197 199 E C 1.898 178.531 176.600 0.054 0.000 1.004 199 E CA 1.408 57.554 56.400 -0.423 0.000 0.805 199 E CB 0.024 29.064 29.700 -1.099 0.000 0.744 199 E HN 0.051 nan 8.360 nan 0.000 0.451 200 K N 0.262 120.692 120.400 0.050 0.000 2.063 200 K HA -0.186 4.134 4.320 0.000 0.000 0.208 200 K C 1.864 178.609 176.600 0.242 0.000 1.048 200 K CA 1.565 57.935 56.287 0.140 0.000 0.928 200 K CB -0.716 31.867 32.500 0.138 0.000 0.713 200 K HN 0.207 nan 8.250 nan 0.000 0.442 201 F N 0.693 120.698 119.950 0.090 0.000 2.126 201 F HA -0.155 4.372 4.527 0.000 0.000 0.299 201 F C 1.520 177.401 175.800 0.135 0.000 1.096 201 F CA 1.487 59.542 58.000 0.091 0.000 1.255 201 F CB -0.143 38.885 39.000 0.046 0.000 0.997 201 F HN -0.016 nan 8.300 nan 0.000 0.479 202 L N -1.052 120.346 121.223 0.291 0.000 2.083 202 L HA -0.228 4.112 4.340 0.000 0.000 0.209 202 L C 2.308 179.216 176.870 0.063 0.000 1.083 202 L CA 1.387 56.307 54.840 0.134 0.000 0.752 202 L CB -0.774 41.346 42.059 0.102 0.000 0.899 202 L HN 0.143 nan 8.230 nan 0.000 0.433 203 F N -0.501 119.469 119.950 0.032 0.000 2.335 203 F HA -0.006 4.521 4.527 0.000 0.000 0.296 203 F C 1.164 176.885 175.800 -0.132 0.000 1.091 203 F CA 0.750 58.729 58.000 -0.036 0.000 1.399 203 F CB 0.280 39.263 39.000 -0.029 0.000 1.067 203 F HN -0.182 nan 8.300 nan 0.000 0.520 204 K N 0.420 120.883 120.400 0.106 0.000 2.419 204 K HA 0.194 4.514 4.320 0.000 0.000 0.244 204 K C -0.089 176.517 176.600 0.010 0.000 1.045 204 K CA -0.118 56.184 56.287 0.025 0.000 1.004 204 K CB 0.235 32.788 32.500 0.087 0.000 1.376 204 K HN 0.409 nan 8.250 nan 0.000 0.460 205 H N 0.889 119.888 119.070 -0.119 0.000 2.546 205 H HA -0.083 4.473 4.556 0.000 0.000 0.277 205 H C 1.948 177.182 175.328 -0.156 0.000 1.004 205 H CA 0.986 56.918 56.048 -0.193 0.000 1.231 205 H CB 0.483 30.162 29.762 -0.139 0.000 1.382 205 H HN 0.521 nan 8.280 nan 0.000 0.580 206 K N 1.419 121.836 120.400 0.029 0.000 2.432 206 K HA 0.108 4.428 4.320 0.000 0.000 0.196 206 K C 0.770 177.375 176.600 0.009 0.000 1.038 206 K CA 0.367 56.665 56.287 0.019 0.000 0.986 206 K CB -0.280 32.242 32.500 0.036 0.000 0.782 206 K HN 0.191 nan 8.250 nan 0.000 0.485 207 L N 2.008 123.222 121.223 -0.015 0.000 2.375 207 L HA 0.304 4.644 4.340 0.000 0.000 0.271 207 L C 0.958 177.849 176.870 0.035 0.000 1.107 207 L CA -0.775 54.073 54.840 0.012 0.000 0.806 207 L CB 1.717 43.811 42.059 0.058 0.000 1.146 207 L HN 0.425 nan 8.230 nan 0.000 0.447 208 T N -1.956 112.669 114.554 0.118 0.000 2.936 208 T HA 0.345 4.695 4.350 0.000 0.000 0.282 208 T C 1.388 176.270 174.700 0.303 0.000 1.003 208 T CA -0.896 61.355 62.100 0.252 0.000 1.005 208 T CB 1.459 70.385 68.868 0.097 0.000 1.097 208 T HN 0.303 nan 8.240 nan 0.000 0.532 209 I N 1.243 121.916 120.570 0.172 0.000 2.208 209 I HA -0.141 4.029 4.170 0.000 0.000 0.245 209 I C 2.493 178.564 176.117 -0.076 0.000 1.097 209 I CA 1.607 62.836 61.300 -0.119 0.000 1.363 209 I CB -1.626 36.215 38.000 -0.265 0.000 1.051 209 I HN 0.773 nan 8.210 nan 0.000 0.413 210 N N 1.265 119.933 118.700 -0.054 0.000 2.069 210 N HA -0.210 4.530 4.740 0.000 0.000 0.191 210 N C 1.455 176.871 175.510 -0.157 0.000 1.031 210 N CA 1.667 54.672 53.050 -0.075 0.000 0.852 210 N CB -0.046 38.413 38.487 -0.046 0.000 1.018 210 N HN 0.222 nan 8.380 nan 0.000 0.423 211 D N -0.445 119.823 120.400 -0.221 0.000 2.106 211 D HA -0.161 4.479 4.640 0.000 0.000 0.191 211 D C 2.033 177.805 176.300 -0.880 0.000 0.997 211 D CA 1.862 55.526 54.000 -0.559 0.000 0.834 211 D CB -0.623 39.877 40.800 -0.500 0.000 0.956 211 D HN 0.369 nan 8.370 nan 0.000 0.448 212 V N -1.113 118.532 119.914 -0.448 0.000 2.667 212 V HA -0.080 4.041 4.120 0.000 0.000 0.252 212 V C 1.971 178.011 176.094 -0.090 0.000 1.065 212 V CA 1.138 63.293 62.300 -0.241 0.000 1.083 212 V CB -0.497 31.343 31.823 0.029 0.000 0.692 212 V HN 0.015 nan 8.190 nan 0.000 0.468 213 K N 0.751 121.096 120.400 -0.091 0.000 2.097 213 K HA -0.084 4.236 4.320 0.000 0.000 0.205 213 K C 2.132 178.731 176.600 -0.003 0.000 1.050 213 K CA 1.575 57.848 56.287 -0.023 0.000 0.938 213 K CB -0.330 32.157 32.500 -0.021 0.000 0.718 213 K HN 0.472 nan 8.250 nan 0.000 0.442 214 N N 0.730 119.400 118.700 -0.051 0.000 2.084 214 N HA -0.126 4.614 4.740 0.000 0.000 0.190 214 N C 1.680 177.305 175.510 0.191 0.000 1.030 214 N CA 1.205 54.276 53.050 0.034 0.000 0.849 214 N CB -0.357 38.133 38.487 0.005 0.000 1.012 214 N HN 0.058 nan 8.380 nan 0.000 0.423 215 F N 1.438 121.403 119.950 0.024 0.000 2.171 215 F HA 0.025 4.552 4.527 0.000 0.000 0.300 215 F C 2.438 178.238 175.800 -0.000 0.000 1.090 215 F CA 0.216 58.225 58.000 0.015 0.000 1.293 215 F CB -1.410 37.603 39.000 0.022 0.000 1.013 215 F HN -0.005 nan 8.300 nan 0.000 0.486 216 A N 0.386 123.319 122.820 0.189 0.000 1.917 216 A HA -0.233 4.087 4.320 0.000 0.000 0.219 216 A C 2.427 180.039 177.584 0.046 0.000 1.182 216 A CA 1.831 53.920 52.037 0.085 0.000 0.633 216 A CB -0.726 18.310 19.000 0.059 0.000 0.819 216 A HN 0.323 nan 8.150 nan 0.000 0.448 217 R N -0.850 119.686 120.500 0.060 0.000 2.092 217 R HA -0.065 4.275 4.340 0.000 0.000 0.231 217 R C 2.053 178.365 176.300 0.020 0.000 1.119 217 R CA 1.180 57.300 56.100 0.034 0.000 0.970 217 R CB -0.211 30.116 30.300 0.045 0.000 0.864 217 R HN 0.490 nan 8.270 nan 0.000 0.440 218 E N 0.557 120.789 120.200 0.054 0.000 2.072 218 E HA -0.115 4.235 4.350 0.000 0.000 0.191 218 E C 1.573 178.170 176.600 -0.005 0.000 0.985 218 E CA 0.894 57.313 56.400 0.031 0.000 0.801 218 E CB -0.263 29.473 29.700 0.061 0.000 0.750 218 E HN 0.391 nan 8.360 nan 0.000 0.452 219 N N 0.688 119.386 118.700 -0.003 0.000 2.188 219 N HA -0.100 4.640 4.740 0.000 0.000 0.184 219 N C 1.831 177.280 175.510 -0.102 0.000 1.018 219 N CA 0.953 53.977 53.050 -0.043 0.000 0.858 219 N CB 0.027 38.491 38.487 -0.037 0.000 0.989 219 N HN 0.065 nan 8.380 nan 0.000 0.426 220 A N 2.031 124.789 122.820 -0.103 0.000 1.940 220 A HA -0.166 4.154 4.320 0.000 0.000 0.219 220 A C 2.101 179.564 177.584 -0.202 0.000 1.176 220 A CA 1.294 53.230 52.037 -0.169 0.000 0.631 220 A CB -0.279 18.641 19.000 -0.134 0.000 0.814 220 A HN 0.240 nan 8.150 nan 0.000 0.446 221 K N -0.435 119.881 120.400 -0.141 0.000 2.057 221 K HA -0.155 4.165 4.320 0.000 0.000 0.207 221 K C 1.552 178.041 176.600 -0.184 0.000 1.049 221 K CA 1.412 57.604 56.287 -0.159 0.000 0.931 221 K CB -0.308 32.128 32.500 -0.106 0.000 0.714 221 K HN 0.358 nan 8.250 nan 0.000 0.440 222 D N 1.099 121.439 120.400 -0.100 0.000 2.104 222 D HA -0.148 4.492 4.640 0.000 0.000 0.194 222 D C 1.890 178.170 176.300 -0.033 0.000 0.994 222 D CA 1.103 55.124 54.000 0.035 0.000 0.830 222 D CB -0.199 40.685 40.800 0.140 0.000 0.959 222 D HN 0.162 nan 8.370 nan 0.000 0.452 223 I N 0.397 120.839 120.570 -0.212 0.000 2.202 223 I HA -0.214 3.956 4.170 0.000 0.000 0.242 223 I C 2.334 178.394 176.117 -0.096 0.000 1.091 223 I CA 0.642 61.737 61.300 -0.341 0.000 1.368 223 I CB -0.109 37.587 38.000 -0.507 0.000 1.058 223 I HN -0.043 nan 8.210 nan 0.000 0.410 224 I N 0.874 121.303 120.570 -0.235 0.000 2.264 224 I HA -0.298 3.872 4.170 0.000 0.000 0.248 224 I C 2.658 178.685 176.117 -0.150 0.000 1.111 224 I CA 1.335 62.471 61.300 -0.273 0.000 1.382 224 I CB -0.458 37.200 38.000 -0.570 0.000 1.060 224 I HN 0.183 nan 8.210 nan 0.000 0.418 225 A N 0.188 122.850 122.820 -0.263 0.000 2.125 225 A HA -0.107 4.213 4.320 0.000 0.000 0.219 225 A C 2.351 179.780 177.584 -0.258 0.000 1.156 225 A CA 1.212 52.980 52.037 -0.448 0.000 0.671 225 A CB -0.760 17.602 19.000 -1.063 0.000 0.794 225 A HN 0.281 nan 8.150 nan 0.000 0.459 226 V N -0.906 119.014 119.914 0.010 0.000 2.490 226 V HA 0.087 4.207 4.120 0.000 0.000 0.250 226 V C 1.596 177.602 176.094 -0.146 0.000 1.061 226 V CA 1.485 63.837 62.300 0.087 0.000 1.064 226 V CB -1.124 30.816 31.823 0.195 0.000 0.670 226 V HN 1.222 nan 8.190 nan 0.000 0.461 227 G N -0.542 108.133 108.800 -0.209 0.000 2.610 227 G HA2 -0.131 3.829 3.960 0.000 0.000 0.136 227 G HA3 -0.131 3.829 3.960 0.000 0.000 0.136 227 G C -0.491 174.234 174.900 -0.291 0.000 1.070 227 G CA -0.752 44.231 45.100 -0.195 0.000 0.812 227 G HN 0.239 nan 8.290 nan 0.000 0.495 228 F N 0.421 120.434 119.950 0.105 0.000 2.440 228 F HA 0.659 5.186 4.527 0.000 0.000 0.328 228 F C 0.577 176.599 175.800 0.370 0.000 1.070 228 F CA -0.668 57.458 58.000 0.211 0.000 1.011 228 F CB 1.490 40.617 39.000 0.213 0.000 1.226 228 F HN 0.089 nan 8.300 nan 0.000 0.491 229 D N 2.321 123.034 120.400 0.522 0.000 2.256 229 D HA 0.253 4.893 4.640 0.000 0.000 0.246 229 D C -1.958 174.404 176.300 0.102 0.000 1.042 229 D CA -2.131 52.040 54.000 0.284 0.000 0.841 229 D CB 2.629 43.520 40.800 0.152 0.000 1.223 229 D HN 0.128 nan 8.370 nan 0.000 0.470 230 P HA -0.073 nan 4.420 nan 0.000 0.223 230 P C 1.079 178.348 177.300 -0.052 0.000 1.151 230 P CA 0.956 63.676 63.100 -0.633 0.000 0.787 230 P CB 0.169 31.200 31.700 -1.115 0.000 0.788 231 K N 1.291 121.680 120.400 -0.017 0.000 2.152 231 K HA -0.145 4.175 4.320 0.000 0.000 0.206 231 K C 1.349 178.036 176.600 0.144 0.000 1.048 231 K CA 1.999 58.331 56.287 0.075 0.000 0.933 231 K CB -1.481 31.046 32.500 0.045 0.000 0.721 231 K HN 0.480 nan 8.250 nan 0.000 0.447 232 N N -1.325 117.465 118.700 0.151 0.000 2.194 232 N HA 0.098 4.838 4.740 0.000 0.000 0.231 232 N C -0.808 174.774 175.510 0.120 0.000 1.247 232 N CA -0.009 53.132 53.050 0.152 0.000 0.884 232 N CB 0.378 38.965 38.487 0.166 0.000 1.146 232 N HN 0.148 nan 8.380 nan 0.000 0.516 233 T N 0.754 115.414 114.554 0.177 0.000 2.879 233 T HA 0.403 4.753 4.350 0.000 0.000 0.290 233 T C -1.812 173.068 174.700 0.300 0.000 0.993 233 T CA -0.494 61.727 62.100 0.201 0.000 0.975 233 T CB 1.367 70.428 68.868 0.321 0.000 0.981 233 T HN 0.138 nan 8.240 nan 0.000 0.439 234 F N 4.371 124.318 119.950 -0.004 0.000 2.427 234 F HA 0.675 5.202 4.527 0.000 0.000 0.348 234 F C -1.220 174.652 175.800 0.120 0.000 1.125 234 F CA -1.791 56.224 58.000 0.025 0.000 0.989 234 F CB 0.548 39.416 39.000 -0.220 0.000 1.165 234 F HN 0.456 nan 8.300 nan 0.000 0.442 235 I N 8.436 128.906 120.570 -0.166 0.000 2.355 235 I HA 0.339 4.509 4.170 0.000 0.000 0.288 235 I C -1.094 174.743 176.117 -0.466 0.000 0.999 235 I CA -0.787 60.339 61.300 -0.289 0.000 1.163 235 I CB 0.922 38.827 38.000 -0.157 0.000 1.316 235 I HN 0.480 nan 8.210 nan 0.000 0.454 236 F N 3.642 123.184 119.950 -0.679 0.000 2.551 236 F HA 0.662 5.190 4.527 0.000 0.000 0.316 236 F C -0.079 175.628 175.800 -0.155 0.000 1.089 236 F CA -1.293 56.376 58.000 -0.552 0.000 0.915 236 F CB 1.388 39.854 39.000 -0.891 0.000 1.186 236 F HN 0.312 nan 8.300 nan 0.000 0.456 237 S N 1.965 117.716 115.700 0.085 0.000 2.499 237 S HA 0.159 4.630 4.470 0.000 0.000 0.275 237 S C 0.660 175.483 174.600 0.371 0.000 1.257 237 S CA -0.381 57.898 58.200 0.132 0.000 1.050 237 S CB 0.390 63.675 63.200 0.142 0.000 0.937 237 S HN 0.730 nan 8.310 nan 0.000 0.490 238 D N 4.078 124.698 120.400 0.367 0.000 2.116 238 D HA -0.135 4.505 4.640 0.000 0.000 0.193 238 D C 1.842 178.418 176.300 0.460 0.000 0.998 238 D CA 1.552 55.903 54.000 0.586 0.000 0.836 238 D CB -0.272 40.842 40.800 0.522 0.000 0.951 238 D HN 0.621 nan 8.370 nan 0.000 0.449 239 L N 0.201 121.594 121.223 0.283 0.000 2.042 239 L HA -0.232 4.108 4.340 0.000 0.000 0.210 239 L C 2.599 179.589 176.870 0.200 0.000 1.076 239 L CA 1.344 56.290 54.840 0.178 0.000 0.749 239 L CB -0.337 41.774 42.059 0.087 0.000 0.893 239 L HN 0.081 nan 8.230 nan 0.000 0.432 240 Q N -1.408 118.544 119.800 0.253 0.000 2.187 240 Q HA -0.214 4.126 4.340 0.000 0.000 0.199 240 Q C 1.951 178.169 176.000 0.363 0.000 0.957 240 Q CA 1.210 57.167 55.803 0.257 0.000 0.857 240 Q CB 0.081 28.964 28.738 0.241 0.000 0.929 240 Q HN 0.493 nan 8.270 nan 0.000 0.453 241 Y N -0.238 120.263 120.300 0.335 0.000 2.497 241 Y HA 0.209 4.759 4.550 0.000 0.000 0.265 241 Y C 0.185 176.346 175.900 0.434 0.000 1.111 241 Y CA -0.328 57.992 58.100 0.366 0.000 1.288 241 Y CB 0.356 39.034 38.460 0.364 0.000 1.082 241 Y HN 0.117 nan 8.280 nan 0.000 0.536 242 M N 1.118 120.941 119.600 0.372 0.000 2.251 242 M HA 0.361 4.841 4.480 0.000 0.000 0.343 242 M C 0.458 176.734 176.300 -0.039 0.000 1.245 242 M CA 1.222 56.596 55.300 0.124 0.000 1.061 242 M CB -0.478 32.134 32.600 0.020 0.000 1.723 242 M HN 0.470 nan 8.290 nan 0.000 0.449 243 G N 2.252 110.991 108.800 -0.102 0.000 2.347 243 G HA2 0.476 4.436 3.960 0.000 0.000 0.341 243 G HA3 0.476 4.436 3.960 0.000 0.000 0.341 243 G C 0.020 174.901 174.900 -0.033 0.000 1.287 243 G CA -0.322 44.732 45.100 -0.076 0.000 0.984 243 G HN 1.797 nan 8.290 nan 0.000 0.526 244 G N -0.445 108.351 108.800 -0.006 0.000 2.594 244 G HA2 0.152 4.112 3.960 0.000 0.000 0.297 244 G HA3 0.152 4.112 3.960 0.000 0.000 0.297 244 G C 1.726 176.630 174.900 0.007 0.000 1.273 244 G CA 2.505 47.596 45.100 -0.014 0.000 0.974 244 G HN 2.468 nan 8.290 nan 0.000 0.552 245 A N -1.545 121.262 122.820 -0.022 0.000 2.019 245 A HA 0.241 4.561 4.320 0.000 0.000 0.219 245 A C 2.215 179.818 177.584 0.032 0.000 1.164 245 A CA 2.460 54.493 52.037 -0.006 0.000 0.644 245 A CB -0.403 18.584 19.000 -0.023 0.000 0.805 245 A HN 1.440 nan 8.150 nan 0.000 0.449 246 F N -0.437 119.383 119.950 -0.217 0.000 2.075 246 F HA -0.187 4.340 4.527 0.000 0.000 0.297 246 F C 2.056 177.833 175.800 -0.038 0.000 1.113 246 F CA 1.543 59.415 58.000 -0.214 0.000 1.218 246 F CB -1.090 37.661 39.000 -0.415 0.000 0.984 246 F HN 0.391 nan 8.300 nan 0.000 0.472 247 Y N 1.538 121.695 120.300 -0.238 0.000 2.224 247 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 247 Y C 2.311 178.145 175.900 -0.110 0.000 1.146 247 Y CA 2.037 59.975 58.100 -0.269 0.000 1.182 247 Y CB -0.727 37.608 38.460 -0.209 0.000 0.983 247 Y HN 0.290 nan 8.280 nan 0.000 0.524 248 E N -0.995 119.120 120.200 -0.142 0.000 2.097 248 E HA -0.215 4.135 4.350 0.000 0.000 0.196 248 E C 2.006 178.523 176.600 -0.139 0.000 1.000 248 E CA 2.019 58.313 56.400 -0.177 0.000 0.804 248 E CB -0.236 29.432 29.700 -0.052 0.000 0.740 248 E HN 0.438 nan 8.360 nan 0.000 0.454 249 T N 0.739 115.279 114.554 -0.023 0.000 2.777 249 T HA -0.101 4.249 4.350 0.000 0.000 0.266 249 T C 2.136 176.862 174.700 0.043 0.000 1.040 249 T CA 0.866 63.020 62.100 0.091 0.000 1.141 249 T CB -0.209 68.792 68.868 0.223 0.000 0.868 249 T HN -0.030 nan 8.240 nan 0.000 0.444 250 V N 1.487 121.367 119.914 -0.058 0.000 2.282 250 V HA -0.197 3.923 4.120 0.000 0.000 0.249 250 V C 2.670 178.686 176.094 -0.129 0.000 1.057 250 V CA 1.573 63.811 62.300 -0.104 0.000 1.032 250 V CB -0.824 30.904 31.823 -0.157 0.000 0.645 250 V HN 0.321 nan 8.190 nan 0.000 0.447 251 V N -0.253 119.479 119.914 -0.302 0.000 2.295 251 V HA -0.254 3.866 4.120 0.000 0.000 0.246 251 V C 2.613 178.640 176.094 -0.112 0.000 1.049 251 V CA 2.083 64.232 62.300 -0.252 0.000 1.024 251 V CB -0.808 30.755 31.823 -0.432 0.000 0.648 251 V HN 0.473 nan 8.190 nan 0.000 0.447 252 R N -0.263 120.180 120.500 -0.095 0.000 2.096 252 R HA -0.167 4.173 4.340 0.000 0.000 0.240 252 R C 2.247 178.531 176.300 -0.027 0.000 1.139 252 R CA 1.758 57.823 56.100 -0.059 0.000 0.952 252 R CB -0.862 29.407 30.300 -0.051 0.000 0.854 252 R HN 0.430 nan 8.270 nan 0.000 0.436 253 V N 1.343 121.269 119.914 0.020 0.000 2.343 253 V HA -0.252 3.868 4.120 0.000 0.000 0.247 253 V C 2.569 178.685 176.094 0.036 0.000 1.051 253 V CA 2.179 64.515 62.300 0.060 0.000 1.036 253 V CB -0.614 31.280 31.823 0.120 0.000 0.654 253 V HN 0.495 nan 8.190 nan 0.000 0.451 254 S N 0.260 115.973 115.700 0.021 0.000 2.442 254 S HA -0.236 4.234 4.470 0.000 0.000 0.236 254 S C 2.017 176.656 174.600 0.066 0.000 1.007 254 S CA 1.484 59.717 58.200 0.055 0.000 0.965 254 S CB -0.542 62.733 63.200 0.125 0.000 0.773 254 S HN 0.589 nan 8.310 nan 0.000 0.504 255 R N 0.306 120.825 120.500 0.031 0.000 2.236 255 R HA 0.138 4.479 4.340 0.000 0.000 0.208 255 R C 1.438 177.748 176.300 0.017 0.000 1.036 255 R CA 0.737 56.847 56.100 0.017 0.000 1.001 255 R CB 0.026 30.320 30.300 -0.010 0.000 0.896 255 R HN 0.374 nan 8.270 nan 0.000 0.464 256 Q N -0.308 119.506 119.800 0.022 0.000 2.282 256 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 256 Q C -0.345 175.678 176.000 0.039 0.000 0.878 256 Q CA 0.302 56.117 55.803 0.019 0.000 0.944 256 Q CB 1.147 29.889 28.738 0.008 0.000 1.100 256 Q HN 0.296 nan 8.270 nan 0.000 0.509 257 I N 1.379 121.987 120.570 0.064 0.000 2.447 257 I HA 0.197 4.367 4.170 0.000 0.000 0.287 257 I C 0.250 176.417 176.117 0.084 0.000 1.023 257 I CA -0.749 60.600 61.300 0.082 0.000 1.083 257 I CB 2.043 40.137 38.000 0.157 0.000 1.245 257 I HN -0.144 nan 8.210 nan 0.000 0.434 258 T N 1.344 115.928 114.554 0.051 0.000 2.874 258 T HA 0.310 4.660 4.350 0.000 0.000 0.281 258 T C 1.385 176.137 174.700 0.087 0.000 0.994 258 T CA -0.174 61.959 62.100 0.054 0.000 1.015 258 T CB 1.690 70.574 68.868 0.027 0.000 1.028 258 T HN 0.724 nan 8.240 nan 0.000 0.523 259 G N 0.813 109.674 108.800 0.101 0.000 2.469 259 G HA2 -0.228 3.733 3.960 0.000 0.000 0.219 259 G HA3 -0.228 3.733 3.960 0.000 0.000 0.219 259 G C 1.707 176.703 174.900 0.160 0.000 1.150 259 G CA 0.965 46.165 45.100 0.167 0.000 0.763 259 G HN 0.718 nan 8.290 nan 0.000 0.561 260 S N 0.239 115.985 115.700 0.076 0.000 2.365 260 S HA -0.163 4.307 4.470 0.000 0.000 0.225 260 S C 2.513 177.105 174.600 -0.013 0.000 1.039 260 S CA 1.859 60.084 58.200 0.042 0.000 1.033 260 S CB -0.617 62.594 63.200 0.019 0.000 0.887 260 S HN 0.475 nan 8.310 nan 0.000 0.447 261 T N 2.230 116.744 114.554 -0.067 0.000 2.746 261 T HA -0.023 4.327 4.350 0.000 0.000 0.267 261 T C 2.144 176.573 174.700 -0.452 0.000 1.039 261 T CA 1.185 63.156 62.100 -0.215 0.000 1.142 261 T CB -0.518 68.228 68.868 -0.203 0.000 0.866 261 T HN 0.471 nan 8.240 nan 0.000 0.444 262 A N 1.624 124.266 122.820 -0.296 0.000 1.940 262 A HA -0.146 4.174 4.320 0.000 0.000 0.219 262 A C 2.254 179.813 177.584 -0.041 0.000 1.176 262 A CA 1.642 53.546 52.037 -0.222 0.000 0.631 262 A CB -0.380 18.867 19.000 0.410 0.000 0.814 262 A HN 0.470 nan 8.150 nan 0.000 0.446 263 K N -0.527 119.908 120.400 0.058 0.000 2.007 263 K HA 0.083 4.403 4.320 0.000 0.000 0.206 263 K C 2.372 178.955 176.600 -0.029 0.000 1.047 263 K CA 1.028 57.356 56.287 0.068 0.000 0.937 263 K CB -0.293 32.297 32.500 0.150 0.000 0.718 263 K HN 0.393 nan 8.250 nan 0.000 0.438 264 A N 0.763 123.547 122.820 -0.060 0.000 1.898 264 A HA -0.089 4.231 4.320 0.000 0.000 0.216 264 A C 2.261 179.800 177.584 -0.074 0.000 1.181 264 A CA 1.412 53.416 52.037 -0.056 0.000 0.620 264 A CB -0.321 18.651 19.000 -0.046 0.000 0.819 264 A HN 0.080 nan 8.150 nan 0.000 0.442 265 V N -1.884 117.923 119.914 -0.178 0.000 2.672 265 V HA 0.010 4.130 4.120 0.000 0.000 0.242 265 V C 1.987 178.133 176.094 0.087 0.000 1.059 265 V CA 1.067 63.312 62.300 -0.092 0.000 1.081 265 V CB -0.725 30.986 31.823 -0.186 0.000 0.752 265 V HN 0.622 nan 8.190 nan 0.000 0.472 266 F N 0.655 120.585 119.950 -0.034 0.000 2.743 266 F HA 0.399 4.926 4.527 0.000 0.000 0.297 266 F C 1.944 177.411 175.800 -0.554 0.000 1.131 266 F CA 0.466 58.344 58.000 -0.202 0.000 1.426 266 F CB 0.155 39.104 39.000 -0.086 0.000 1.116 266 F HN 0.336 nan 8.300 nan 0.000 0.583 267 G N 0.619 109.279 108.800 -0.234 0.000 2.141 267 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 267 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 267 G C 0.014 174.746 174.900 -0.280 0.000 0.982 267 G CA -0.517 44.436 45.100 -0.245 0.000 0.662 267 G HN 0.156 nan 8.290 nan 0.000 0.527 268 F N 1.295 121.219 119.950 -0.044 0.000 2.378 268 F HA 0.612 5.139 4.527 0.000 0.000 0.319 268 F C 0.828 176.551 175.800 -0.129 0.000 1.155 268 F CA -0.579 57.292 58.000 -0.215 0.000 1.157 268 F CB 0.939 39.549 39.000 -0.650 0.000 1.252 268 F HN 0.473 nan 8.300 nan 0.000 0.550 269 N N -1.788 117.008 118.700 0.159 0.000 2.831 269 N HA 0.300 5.040 4.740 0.000 0.000 0.276 269 N C -0.442 175.294 175.510 0.376 0.000 1.416 269 N CA -0.730 52.463 53.050 0.238 0.000 0.799 269 N CB 0.644 39.224 38.487 0.155 0.000 1.554 269 N HN 0.251 nan 8.380 nan 0.000 0.541 270 D N -0.853 119.742 120.400 0.324 0.000 2.309 270 D HA -0.114 4.526 4.640 0.000 0.000 0.212 270 D C 1.228 177.656 176.300 0.214 0.000 0.968 270 D CA 1.369 55.538 54.000 0.283 0.000 0.882 270 D CB -0.323 40.565 40.800 0.147 0.000 0.918 270 D HN 0.625 nan 8.370 nan 0.000 0.503 271 S N -0.317 115.486 115.700 0.172 0.000 2.522 271 S HA -0.048 4.422 4.470 0.000 0.000 0.227 271 S C 0.632 175.307 174.600 0.125 0.000 0.986 271 S CA -0.106 58.167 58.200 0.121 0.000 0.929 271 S CB 0.188 63.441 63.200 0.089 0.000 0.769 271 S HN -0.055 nan 8.310 nan 0.000 0.529 272 D N 2.240 122.741 120.400 0.168 0.000 2.313 272 D HA 0.291 4.931 4.640 0.000 0.000 0.247 272 D C 0.733 177.123 176.300 0.149 0.000 1.094 272 D CA -0.313 53.734 54.000 0.079 0.000 0.925 272 D CB 1.267 42.017 40.800 -0.083 0.000 1.188 272 D HN 0.530 nan 8.370 nan 0.000 0.430 273 C N 0.776 120.094 119.300 0.029 0.000 2.656 273 C HA 0.332 4.792 4.460 0.000 0.000 0.391 273 C C 2.393 177.475 174.990 0.153 0.000 1.300 273 C CA -0.831 58.221 59.018 0.057 0.000 2.302 273 C CB -0.604 27.127 27.740 -0.016 0.000 2.655 273 C HN 0.719 nan 8.230 nan 0.000 0.656 274 I N 0.488 121.138 120.570 0.133 0.000 2.614 274 I HA 0.149 4.319 4.170 0.000 0.000 0.258 274 I C 1.939 178.164 176.117 0.180 0.000 1.189 274 I CA 1.649 63.047 61.300 0.162 0.000 1.462 274 I CB -1.142 36.874 38.000 0.027 0.000 1.092 274 I HN 0.822 nan 8.210 nan 0.000 0.442 275 G N 1.892 110.763 108.800 0.118 0.000 2.440 275 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 275 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 275 G C 1.744 176.746 174.900 0.170 0.000 1.154 275 G CA 0.759 45.959 45.100 0.167 0.000 0.767 275 G HN 0.409 nan 8.290 nan 0.000 0.552 276 K N -0.596 119.763 120.400 -0.069 0.000 2.057 276 K HA 0.021 4.341 4.320 0.000 0.000 0.206 276 K C 2.223 178.528 176.600 -0.492 0.000 1.050 276 K CA 0.848 56.882 56.287 -0.422 0.000 0.935 276 K CB -0.303 31.577 32.500 -1.033 0.000 0.715 276 K HN 0.310 nan 8.250 nan 0.000 0.439 277 F N 0.255 120.004 119.950 -0.334 0.000 2.161 277 F HA -0.235 4.292 4.527 0.000 0.000 0.300 277 F C 2.484 178.422 175.800 0.229 0.000 1.089 277 F CA 1.913 59.904 58.000 -0.014 0.000 1.282 277 F CB -0.338 38.693 39.000 0.052 0.000 1.010 277 F HN 0.240 nan 8.300 nan 0.000 0.485 278 H N -1.628 117.625 119.070 0.304 0.000 2.512 278 H HA -0.106 4.450 4.556 0.000 0.000 0.279 278 H C 1.984 177.450 175.328 0.230 0.000 0.999 278 H CA 0.869 57.070 56.048 0.255 0.000 1.283 278 H CB -0.384 29.494 29.762 0.192 0.000 1.421 278 H HN 0.196 nan 8.280 nan 0.000 0.554 279 F N 1.190 121.217 119.950 0.129 0.000 2.202 279 F HA -0.146 4.381 4.527 0.000 0.000 0.301 279 F C 2.394 178.201 175.800 0.012 0.000 1.082 279 F CA 1.281 59.334 58.000 0.090 0.000 1.313 279 F CB -0.739 38.372 39.000 0.185 0.000 1.024 279 F HN 0.287 nan 8.300 nan 0.000 0.495 280 A N -0.599 122.158 122.820 -0.104 0.000 2.032 280 A HA -0.223 4.097 4.320 0.000 0.000 0.221 280 A C 2.368 179.807 177.584 -0.243 0.000 1.165 280 A CA 2.008 53.919 52.037 -0.210 0.000 0.645 280 A CB -1.227 17.530 19.000 -0.406 0.000 0.807 280 A HN 0.445 nan 8.150 nan 0.000 0.453 281 S N -0.224 115.294 115.700 -0.303 0.000 2.365 281 S HA -0.178 4.292 4.470 0.000 0.000 0.225 281 S C 1.784 176.234 174.600 -0.249 0.000 1.039 281 S CA 1.707 59.736 58.200 -0.285 0.000 1.033 281 S CB -0.470 62.403 63.200 -0.546 0.000 0.887 281 S HN 0.600 nan 8.310 nan 0.000 0.447 282 I N 1.074 121.381 120.570 -0.438 0.000 2.193 282 I HA -0.146 4.025 4.170 0.000 0.000 0.240 282 I C 2.897 178.947 176.117 -0.112 0.000 1.084 282 I CA 1.029 62.150 61.300 -0.299 0.000 1.365 282 I CB -0.380 37.341 38.000 -0.464 0.000 1.064 282 I HN 0.252 nan 8.210 nan 0.000 0.410 283 Q N 1.387 120.960 119.800 -0.377 0.000 2.061 283 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 283 Q C 2.243 178.252 176.000 0.015 0.000 0.984 283 Q CA 1.969 57.747 55.803 -0.042 0.000 0.846 283 Q CB -0.265 28.487 28.738 0.023 0.000 0.902 283 Q HN 0.532 nan 8.270 nan 0.000 0.421 284 I N 0.650 121.205 120.570 -0.025 0.000 2.394 284 I HA -0.240 3.930 4.170 0.000 0.000 0.251 284 I C 2.326 178.439 176.117 -0.006 0.000 1.136 284 I CA 0.862 62.139 61.300 -0.039 0.000 1.425 284 I CB -0.380 37.609 38.000 -0.019 0.000 1.079 284 I HN 0.134 nan 8.210 nan 0.000 0.425 285 A N 0.691 123.610 122.820 0.165 0.000 2.024 285 A HA -0.236 4.084 4.320 0.000 0.000 0.220 285 A C 2.364 180.125 177.584 0.295 0.000 1.164 285 A CA 2.232 54.476 52.037 0.346 0.000 0.643 285 A CB -1.144 18.080 19.000 0.373 0.000 0.806 285 A HN 0.538 nan 8.150 nan 0.000 0.451 286 T N -3.027 111.679 114.554 0.254 0.000 3.072 286 T HA 0.254 4.604 4.350 0.000 0.000 0.266 286 T C 1.503 176.354 174.700 0.252 0.000 1.127 286 T CA 1.134 63.448 62.100 0.357 0.000 1.107 286 T CB -0.239 68.957 68.868 0.547 0.000 0.910 286 T HN 0.520 nan 8.240 nan 0.000 0.513 287 A N 0.207 122.901 122.820 -0.210 0.000 2.208 287 A HA 0.474 4.794 4.320 0.000 0.000 0.209 287 A C 0.085 177.510 177.584 -0.265 0.000 1.161 287 A CA -0.192 51.594 52.037 -0.417 0.000 0.782 287 A CB -0.376 18.161 19.000 -0.772 0.000 0.816 287 A HN 0.492 nan 8.150 nan 0.000 0.477 288 F N -0.670 119.499 119.950 0.365 0.000 2.458 288 F HA 0.417 4.944 4.527 0.000 0.000 0.336 288 F C -1.591 174.329 175.800 0.201 0.000 1.114 288 F CA -2.697 55.427 58.000 0.207 0.000 0.987 288 F CB 1.398 40.367 39.000 -0.051 0.000 1.130 288 F HN -0.112 nan 8.300 nan 0.000 0.458 289 P HA -0.125 nan 4.420 nan 0.000 0.223 289 P C 1.314 178.621 177.300 0.012 0.000 1.151 289 P CA 1.342 64.458 63.100 0.028 0.000 0.787 289 P CB -0.001 31.673 31.700 -0.044 0.000 0.788 290 S N -0.649 114.999 115.700 -0.085 0.000 2.440 290 S HA -0.098 4.373 4.470 0.000 0.000 0.238 290 S C 1.938 176.501 174.600 -0.062 0.000 1.010 290 S CA 1.284 59.427 58.200 -0.094 0.000 0.972 290 S CB -1.445 61.653 63.200 -0.170 0.000 0.774 290 S HN 0.074 nan 8.310 nan 0.000 0.501 291 S N 0.512 116.146 115.700 -0.111 0.000 2.561 291 S HA 0.298 4.768 4.470 0.000 0.000 0.225 291 S C -0.210 173.947 174.600 -0.739 0.000 0.977 291 S CA 0.183 58.150 58.200 -0.389 0.000 0.926 291 S CB -0.271 62.581 63.200 -0.580 0.000 0.769 291 S HN 0.636 nan 8.310 nan 0.000 0.533 292 F N 0.909 120.825 119.950 -0.057 0.000 2.623 292 F HA 0.331 4.858 4.527 0.000 0.000 0.361 292 F C -1.876 173.842 175.800 -0.136 0.000 1.469 292 F CA -2.114 55.811 58.000 -0.124 0.000 1.126 292 F CB 0.850 39.676 39.000 -0.291 0.000 1.221 292 F HN -0.029 nan 8.300 nan 0.000 0.536 293 P HA -0.138 nan 4.420 nan 0.000 0.218 293 P C 0.508 177.801 177.300 -0.012 0.000 1.149 293 P CA 1.535 64.634 63.100 -0.001 0.000 0.817 293 P CB 0.399 32.093 31.700 -0.010 0.000 0.785 294 N N -1.185 117.500 118.700 -0.024 0.000 2.230 294 N HA 0.067 4.807 4.740 0.000 0.000 0.202 294 N C 1.316 176.749 175.510 -0.130 0.000 1.119 294 N CA 0.122 53.140 53.050 -0.054 0.000 0.851 294 N CB 0.712 39.177 38.487 -0.038 0.000 0.990 294 N HN 0.112 nan 8.380 nan 0.000 0.497 295 V N 0.111 119.923 119.914 -0.170 0.000 2.854 295 V HA 0.163 4.283 4.120 0.000 0.000 0.236 295 V C 2.015 177.982 176.094 -0.211 0.000 1.157 295 V CA 0.456 62.554 62.300 -0.337 0.000 1.187 295 V CB 0.195 31.650 31.823 -0.614 0.000 0.949 295 V HN 0.048 nan 8.190 nan 0.000 0.488 296 L N 0.396 121.520 121.223 -0.164 0.000 2.189 296 L HA 0.365 4.705 4.340 0.000 0.000 0.199 296 L C 1.759 178.663 176.870 0.057 0.000 1.074 296 L CA 1.168 55.922 54.840 -0.143 0.000 0.783 296 L CB -0.648 41.185 42.059 -0.376 0.000 0.955 296 L HN 0.566 nan 8.230 nan 0.000 0.460 297 G N 1.469 110.276 108.800 0.011 0.000 2.273 297 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 297 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 297 G C -0.135 174.803 174.900 0.063 0.000 1.047 297 G CA 0.104 45.224 45.100 0.034 0.000 0.869 297 G HN 0.167 nan 8.290 nan 0.000 0.502 298 L N -0.323 120.922 121.223 0.037 0.000 2.334 298 L HA 0.546 4.886 4.340 0.000 0.000 0.272 298 L C -1.632 175.260 176.870 0.038 0.000 1.020 298 L CA -2.552 52.323 54.840 0.059 0.000 0.812 298 L CB 1.412 43.489 42.059 0.031 0.000 1.264 298 L HN -0.102 nan 8.230 nan 0.000 0.439 299 P HA 0.012 nan 4.420 nan 0.000 0.267 299 P C -0.220 177.106 177.300 0.044 0.000 1.200 299 P CA -0.165 62.966 63.100 0.051 0.000 0.772 299 P CB 0.515 32.254 31.700 0.065 0.000 0.855 300 D N 1.287 121.704 120.400 0.029 0.000 2.172 300 D HA -0.182 4.458 4.640 0.000 0.000 0.196 300 D C 0.876 177.191 176.300 0.026 0.000 0.999 300 D CA 1.565 55.550 54.000 -0.026 0.000 0.856 300 D CB -0.156 40.697 40.800 0.089 0.000 0.934 300 D HN 0.456 nan 8.370 nan 0.000 0.453 301 K N 0.018 120.486 120.400 0.113 0.000 2.551 301 K HA 0.101 4.421 4.320 0.000 0.000 0.204 301 K C -0.144 176.547 176.600 0.152 0.000 1.033 301 K CA 0.017 56.394 56.287 0.150 0.000 1.187 301 K CB 0.421 32.999 32.500 0.131 0.000 0.900 301 K HN -0.017 nan 8.250 nan 0.000 0.499 302 T N 4.080 118.734 114.554 0.168 0.000 2.794 302 T HA 0.148 4.498 4.350 0.000 0.000 0.296 302 T C -2.226 172.648 174.700 0.289 0.000 0.949 302 T CA -1.306 60.924 62.100 0.217 0.000 1.101 302 T CB 0.998 70.003 68.868 0.228 0.000 0.905 302 T HN 0.098 nan 8.240 nan 0.000 0.516 303 P HA 0.415 nan 4.420 nan 0.000 0.282 303 P C -0.334 176.861 177.300 -0.174 0.000 1.259 303 P CA -0.714 62.431 63.100 0.075 0.000 0.826 303 P CB 0.702 32.407 31.700 0.010 0.000 1.064 304 C N 1.670 120.660 119.300 -0.516 0.000 2.407 304 C HA 0.835 5.295 4.460 0.000 0.000 0.366 304 C C -0.442 174.296 174.990 -0.421 0.000 1.213 304 C CA -0.931 57.547 59.018 -0.901 0.000 2.011 304 C CB 0.255 26.978 27.740 -1.695 0.000 2.306 304 C HN 0.544 nan 8.230 nan 0.000 0.527 305 L N 1.889 122.921 121.223 -0.319 0.000 2.333 305 L HA 0.755 5.096 4.340 0.000 0.000 0.280 305 L C -0.758 176.005 176.870 -0.178 0.000 1.004 305 L CA -0.813 53.911 54.840 -0.194 0.000 0.820 305 L CB 0.935 42.942 42.059 -0.086 0.000 1.247 305 L HN 0.783 nan 8.230 nan 0.000 0.416 306 I N 6.910 127.349 120.570 -0.218 0.000 2.420 306 I HA 0.372 4.542 4.170 0.000 0.000 0.282 306 I C -2.267 173.703 176.117 -0.244 0.000 1.019 306 I CA -1.759 59.406 61.300 -0.226 0.000 1.130 306 I CB 1.766 39.513 38.000 -0.422 0.000 1.262 306 I HN 0.477 nan 8.210 nan 0.000 0.454 307 P HA 0.141 nan 4.420 nan 0.000 0.271 307 P C -0.748 176.547 177.300 -0.009 0.000 1.220 307 P CA -0.196 62.894 63.100 -0.016 0.000 0.768 307 P CB 0.544 32.282 31.700 0.063 0.000 0.848 308 C N 0.803 120.119 119.300 0.026 0.000 3.332 308 C HA 0.892 5.352 4.460 0.000 0.000 0.329 308 C C -0.250 174.753 174.990 0.021 0.000 1.434 308 C CA -1.242 57.789 59.018 0.022 0.000 1.314 308 C CB 1.118 28.842 27.740 -0.026 0.000 1.664 308 C HN 0.596 nan 8.230 nan 0.000 0.457 309 A N 0.354 123.206 122.820 0.053 0.000 2.340 309 A HA 0.584 4.904 4.320 0.000 0.000 0.268 309 A C 0.898 178.497 177.584 0.024 0.000 1.100 309 A CA -0.187 51.849 52.037 -0.001 0.000 0.803 309 A CB 0.038 19.102 19.000 0.107 0.000 1.043 309 A HN 1.551 nan 8.150 nan 0.000 0.488 310 I N 0.827 121.337 120.570 -0.101 0.000 2.248 310 I HA -0.225 3.945 4.170 0.000 0.000 0.248 310 I C 1.709 177.591 176.117 -0.392 0.000 1.107 310 I CA 2.544 63.721 61.300 -0.205 0.000 1.373 310 I CB -0.236 37.740 38.000 -0.040 0.000 1.055 310 I HN 0.772 nan 8.210 nan 0.000 0.418 311 D N -0.573 119.778 120.400 -0.082 0.000 2.363 311 D HA -0.167 4.473 4.640 0.000 0.000 0.226 311 D C 1.662 177.917 176.300 -0.077 0.000 1.020 311 D CA 0.647 54.585 54.000 -0.103 0.000 0.892 311 D CB -0.695 40.303 40.800 0.330 0.000 0.900 311 D HN 0.543 nan 8.370 nan 0.000 0.531 312 Q N -0.189 119.616 119.800 0.009 0.000 2.403 312 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 312 Q C 0.914 177.046 176.000 0.219 0.000 0.932 312 Q CA 0.342 56.221 55.803 0.127 0.000 0.945 312 Q CB 0.213 29.109 28.738 0.264 0.000 1.045 312 Q HN 0.293 nan 8.270 nan 0.000 0.511 313 D N 1.162 121.560 120.400 -0.003 0.000 2.123 313 D HA -0.143 4.497 4.640 0.000 0.000 0.196 313 D C -0.969 175.423 176.300 0.154 0.000 0.992 313 D CA 1.173 55.224 54.000 0.087 0.000 0.833 313 D CB -0.268 40.389 40.800 -0.239 0.000 0.954 313 D HN 0.132 nan 8.370 nan 0.000 0.455 314 P HA -0.139 nan 4.420 nan 0.000 0.215 314 P C 0.926 178.335 177.300 0.181 0.000 1.153 314 P CA 0.993 64.203 63.100 0.184 0.000 0.853 314 P CB -0.205 31.626 31.700 0.219 0.000 0.788 315 Y N -0.442 119.888 120.300 0.051 0.000 2.097 315 Y HA -0.239 4.312 4.550 0.000 0.000 0.282 315 Y C 1.921 177.751 175.900 -0.117 0.000 1.152 315 Y CA 1.689 59.773 58.100 -0.026 0.000 1.136 315 Y CB -1.056 37.257 38.460 -0.245 0.000 0.975 315 Y HN -0.187 nan 8.280 nan 0.000 0.498 316 F N 0.254 120.342 119.950 0.229 0.000 2.451 316 F HA -0.067 4.460 4.527 0.000 0.000 0.299 316 F C 2.270 178.091 175.800 0.034 0.000 1.101 316 F CA 1.213 59.270 58.000 0.094 0.000 1.436 316 F CB -0.432 38.650 39.000 0.138 0.000 1.074 316 F HN -0.019 nan 8.300 nan 0.000 0.553 317 R N -0.602 120.011 120.500 0.187 0.000 2.148 317 R HA -0.052 4.288 4.340 0.000 0.000 0.223 317 R C 2.127 178.470 176.300 0.071 0.000 1.088 317 R CA 0.793 56.973 56.100 0.133 0.000 0.985 317 R CB -0.436 29.943 30.300 0.133 0.000 0.880 317 R HN 0.165 nan 8.270 nan 0.000 0.451 318 V N 0.166 120.083 119.914 0.004 0.000 2.358 318 V HA -0.311 3.809 4.120 0.000 0.000 0.246 318 V C 2.466 178.552 176.094 -0.014 0.000 1.047 318 V CA 1.626 63.912 62.300 -0.023 0.000 1.035 318 V CB -0.368 31.430 31.823 -0.042 0.000 0.658 318 V HN 0.531 nan 8.190 nan 0.000 0.452 319 C N 0.590 119.843 119.300 -0.077 0.000 2.413 319 C HA -0.179 4.282 4.460 0.000 0.000 0.276 319 C C 3.012 178.105 174.990 0.171 0.000 1.248 319 C CA 1.404 60.438 59.018 0.028 0.000 1.742 319 C CB -1.056 26.704 27.740 0.033 0.000 2.017 319 C HN 0.527 nan 8.230 nan 0.000 0.481 320 R N 0.221 120.811 120.500 0.150 0.000 2.092 320 R HA -0.112 4.228 4.340 0.000 0.000 0.231 320 R C 1.960 178.344 176.300 0.139 0.000 1.119 320 R CA 1.959 58.156 56.100 0.162 0.000 0.970 320 R CB -0.540 29.840 30.300 0.134 0.000 0.864 320 R HN 0.641 nan 8.270 nan 0.000 0.440 321 D N 0.126 120.588 120.400 0.102 0.000 2.117 321 D HA -0.124 4.517 4.640 0.000 0.000 0.197 321 D C 1.730 178.073 176.300 0.071 0.000 0.987 321 D CA 0.948 54.992 54.000 0.072 0.000 0.829 321 D CB 0.158 40.988 40.800 0.051 0.000 0.961 321 D HN -0.073 nan 8.370 nan 0.000 0.460 322 V N 0.751 120.726 119.914 0.102 0.000 2.343 322 V HA -0.229 3.891 4.120 0.000 0.000 0.247 322 V C 2.593 178.732 176.094 0.075 0.000 1.051 322 V CA 1.742 64.101 62.300 0.099 0.000 1.036 322 V CB -1.004 30.918 31.823 0.165 0.000 0.654 322 V HN 0.350 nan 8.190 nan 0.000 0.451 323 A N -0.013 122.941 122.820 0.223 0.000 1.892 323 A HA -0.314 4.006 4.320 0.000 0.000 0.218 323 A C 2.027 179.605 177.584 -0.010 0.000 1.188 323 A CA 2.283 54.406 52.037 0.144 0.000 0.631 323 A CB -0.760 18.500 19.000 0.434 0.000 0.822 323 A HN 0.545 nan 8.150 nan 0.000 0.447 324 D N -0.362 120.059 120.400 0.035 0.000 2.104 324 D HA -0.145 4.495 4.640 0.000 0.000 0.194 324 D C 1.944 178.205 176.300 -0.066 0.000 0.994 324 D CA 1.619 55.617 54.000 -0.004 0.000 0.830 324 D CB -0.302 40.510 40.800 0.019 0.000 0.959 324 D HN 0.530 nan 8.370 nan 0.000 0.452 325 K N 0.024 120.381 120.400 -0.071 0.000 2.148 325 K HA 0.004 4.324 4.320 0.000 0.000 0.204 325 K C 2.006 178.492 176.600 -0.191 0.000 1.050 325 K CA 0.471 56.699 56.287 -0.100 0.000 0.942 325 K CB 0.021 32.482 32.500 -0.065 0.000 0.724 325 K HN 0.167 nan 8.250 nan 0.000 0.446 326 L N 0.631 121.667 121.223 -0.312 0.000 2.591 326 L HA 0.044 4.384 4.340 0.000 0.000 0.228 326 L C -0.047 176.412 176.870 -0.685 0.000 1.133 326 L CA 0.046 54.533 54.840 -0.590 0.000 0.880 326 L CB -0.042 41.468 42.059 -0.914 0.000 1.033 326 L HN 0.096 nan 8.230 nan 0.000 0.450 327 K N -0.929 119.248 120.400 -0.372 0.000 3.129 327 K HA -0.208 4.112 4.320 0.000 0.000 0.273 327 K C -0.730 175.801 176.600 -0.116 0.000 1.123 327 K CA 0.882 57.043 56.287 -0.211 0.000 0.800 327 K CB -2.341 30.063 32.500 -0.159 0.000 1.238 327 K HN 0.205 nan 8.250 nan 0.000 0.492 328 Y N 0.034 120.245 120.300 -0.150 0.000 2.593 328 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 328 Y C 1.342 177.250 175.900 0.014 0.000 1.223 328 Y CA -1.724 56.303 58.100 -0.122 0.000 1.350 328 Y CB 0.780 38.985 38.460 -0.425 0.000 1.499 328 Y HN -0.131 nan 8.280 nan 0.000 0.554 329 S N 0.565 116.449 115.700 0.306 0.000 2.525 329 S HA 0.278 4.748 4.470 0.000 0.000 0.278 329 S C -0.484 174.290 174.600 0.290 0.000 1.234 329 S CA -0.962 57.377 58.200 0.231 0.000 1.058 329 S CB 0.290 63.597 63.200 0.178 0.000 0.983 329 S HN 0.301 nan 8.310 nan 0.000 0.495 330 K N 3.339 123.857 120.400 0.197 0.000 2.447 330 K HA 0.118 4.438 4.320 0.000 0.000 0.281 330 K C -2.440 174.217 176.600 0.096 0.000 1.031 330 K CA -1.114 55.278 56.287 0.174 0.000 1.019 330 K CB -0.105 32.462 32.500 0.111 0.000 0.918 330 K HN 0.303 nan 8.250 nan 0.000 0.476 331 P HA -0.006 nan 4.420 nan 0.000 0.271 331 P C -0.930 176.321 177.300 -0.083 0.000 1.216 331 P CA -0.174 62.881 63.100 -0.074 0.000 0.776 331 P CB 0.848 32.460 31.700 -0.147 0.000 0.881 332 A N 3.689 126.433 122.820 -0.126 0.000 2.322 332 A HA 0.576 4.896 4.320 0.000 0.000 0.269 332 A C -0.337 177.141 177.584 -0.177 0.000 1.094 332 A CA -0.330 51.641 52.037 -0.110 0.000 0.807 332 A CB -0.126 18.818 19.000 -0.093 0.000 1.047 332 A HN 0.518 nan 8.150 nan 0.000 0.487 333 L N 1.259 122.364 121.223 -0.196 0.000 2.381 333 L HA 0.545 4.885 4.340 0.000 0.000 0.268 333 L C -0.972 175.644 176.870 -0.423 0.000 0.997 333 L CA -0.391 54.217 54.840 -0.386 0.000 0.818 333 L CB 1.831 43.593 42.059 -0.496 0.000 1.310 333 L HN 0.566 nan 8.230 nan 0.000 0.416 334 L N 2.923 123.895 121.223 -0.419 0.000 2.343 334 L HA 0.462 4.802 4.340 0.000 0.000 0.278 334 L C -0.660 176.066 176.870 -0.241 0.000 0.996 334 L CA -0.569 54.079 54.840 -0.320 0.000 0.831 334 L CB 1.315 43.270 42.059 -0.173 0.000 1.232 334 L HN 0.528 nan 8.230 nan 0.000 0.413 335 H N 1.705 120.691 119.070 -0.141 0.000 2.489 335 H HA 0.350 4.906 4.556 0.000 0.000 0.322 335 H C -0.101 174.908 175.328 -0.531 0.000 1.091 335 H CA -0.514 55.344 56.048 -0.317 0.000 1.291 335 H CB 1.796 31.240 29.762 -0.530 0.000 1.436 335 H HN 0.549 nan 8.280 nan 0.000 0.480 336 S N 1.580 116.936 115.700 -0.573 0.000 2.654 336 S HA 0.640 5.110 4.470 0.000 0.000 0.283 336 S C 0.815 175.163 174.600 -0.421 0.000 1.180 336 S CA -0.977 56.644 58.200 -0.966 0.000 1.021 336 S CB 1.488 63.792 63.200 -1.493 0.000 1.018 336 S HN 0.854 nan 8.310 nan 0.000 0.532 337 R N 0.562 120.771 120.500 -0.485 0.000 2.863 337 R HA 0.477 4.817 4.340 0.000 0.000 0.273 337 R C -0.207 175.811 176.300 -0.470 0.000 1.057 337 R CA -0.088 55.577 56.100 -0.726 0.000 1.191 337 R CB -0.835 28.878 30.300 -0.978 0.000 1.104 337 R HN 0.633 nan 8.270 nan 0.000 0.519 338 F N -0.157 119.839 119.950 0.077 0.000 2.429 338 F HA 0.375 4.902 4.527 0.000 0.000 0.348 338 F C 0.605 176.442 175.800 0.062 0.000 1.109 338 F CA -0.742 57.313 58.000 0.092 0.000 1.232 338 F CB 0.449 39.544 39.000 0.157 0.000 1.157 338 F HN 0.534 nan 8.300 nan 0.000 0.564 339 F N 4.714 124.733 119.950 0.115 0.000 2.467 339 F HA 0.377 4.904 4.527 0.000 0.000 0.362 339 F C -2.002 173.927 175.800 0.215 0.000 1.090 339 F CA -2.675 55.368 58.000 0.072 0.000 1.202 339 F CB 0.111 39.105 39.000 -0.009 0.000 1.113 339 F HN 0.254 nan 8.300 nan 0.000 0.541 340 P HA 0.229 nan 4.420 nan 0.000 0.271 340 P C -1.080 176.236 177.300 0.026 0.000 1.216 340 P CA -0.315 62.758 63.100 -0.046 0.000 0.771 340 P CB 0.667 32.309 31.700 -0.096 0.000 0.864 341 A N 2.708 125.570 122.820 0.069 0.000 2.445 341 A HA 0.070 4.390 4.320 0.000 0.000 0.242 341 A C 1.354 178.980 177.584 0.070 0.000 1.075 341 A CA -0.366 51.734 52.037 0.106 0.000 0.777 341 A CB -0.230 18.797 19.000 0.044 0.000 1.013 341 A HN 0.656 nan 8.150 nan 0.000 0.493 342 L N 1.265 122.564 121.223 0.128 0.000 2.013 342 L HA -0.224 4.116 4.340 0.000 0.000 0.212 342 L C 2.222 179.125 176.870 0.055 0.000 1.073 342 L CA 2.328 57.219 54.840 0.085 0.000 0.753 342 L CB -0.510 41.620 42.059 0.118 0.000 0.890 342 L HN 0.812 nan 8.230 nan 0.000 0.432 343 Q N -0.272 119.566 119.800 0.063 0.000 2.403 343 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 343 Q C 0.938 176.978 176.000 0.067 0.000 0.932 343 Q CA 0.405 56.270 55.803 0.103 0.000 0.945 343 Q CB -0.006 28.779 28.738 0.078 0.000 1.045 343 Q HN 0.649 nan 8.270 nan 0.000 0.511 354 D N -0.761 119.675 120.400 0.059 0.000 2.182 354 D HA -0.087 4.553 4.640 0.000 0.000 0.201 354 D C 1.663 178.002 176.300 0.064 0.000 0.986 354 D CA 2.916 56.998 54.000 0.137 0.000 0.847 354 D CB -0.905 39.924 40.800 0.049 0.000 0.942 354 D HN 0.633 nan 8.370 nan 0.000 0.467 355 T N -3.151 111.317 114.554 -0.143 0.000 3.129 355 T HA 0.078 4.428 4.350 0.000 0.000 0.251 355 T C 1.771 176.207 174.700 -0.439 0.000 1.117 355 T CA 1.596 63.392 62.100 -0.508 0.000 1.034 355 T CB -0.031 68.292 68.868 -0.907 0.000 0.968 355 T HN 0.430 nan 8.240 nan 0.000 0.526 356 T N -1.701 112.729 114.554 -0.207 0.000 3.054 356 T HA 0.707 5.057 4.350 0.000 0.000 0.255 356 T C 0.448 175.053 174.700 -0.159 0.000 1.035 356 T CA 0.016 62.027 62.100 -0.148 0.000 0.941 356 T CB 0.232 69.057 68.868 -0.071 0.000 1.026 356 T HN 0.598 nan 8.240 nan 0.000 0.533 357 A N 1.091 123.720 122.820 -0.319 0.000 2.594 357 A HA 0.666 4.986 4.320 0.000 0.000 0.295 357 A C -1.082 176.072 177.584 -0.717 0.000 1.071 357 A CA -0.948 50.748 52.037 -0.567 0.000 0.685 357 A CB 1.043 19.409 19.000 -1.056 0.000 1.285 357 A HN 0.239 nan 8.150 nan 0.000 0.405 358 I N 1.668 121.938 120.570 -0.501 0.000 2.416 358 I HA 0.311 4.481 4.170 0.000 0.000 0.288 358 I C -0.724 174.991 176.117 -0.670 0.000 1.051 358 I CA 0.242 61.297 61.300 -0.407 0.000 1.375 358 I CB -0.281 37.599 38.000 -0.199 0.000 1.407 358 I HN 0.460 nan 8.210 nan 0.000 0.516 359 F N 5.053 124.913 119.950 -0.150 0.000 2.470 359 F HA 0.372 4.899 4.527 0.000 0.000 0.329 359 F C 1.333 177.069 175.800 -0.107 0.000 1.072 359 F CA -0.895 57.020 58.000 -0.142 0.000 0.989 359 F CB 0.886 39.816 39.000 -0.117 0.000 1.193 359 F HN 0.276 nan 8.300 nan 0.000 0.481 360 M N 0.268 119.915 119.600 0.079 0.000 2.632 360 M HA -0.047 4.433 4.480 0.000 0.000 0.256 360 M C 1.577 177.939 176.300 0.103 0.000 1.080 360 M CA 0.848 56.117 55.300 -0.051 0.000 1.084 360 M CB -1.722 30.685 32.600 -0.321 0.000 1.439 360 M HN 0.704 nan 8.290 nan 0.000 0.509 361 T N -3.480 111.156 114.554 0.136 0.000 3.086 361 T HA 0.112 4.462 4.350 0.000 0.000 0.250 361 T C 0.378 175.131 174.700 0.088 0.000 1.074 361 T CA -0.397 61.766 62.100 0.106 0.000 0.988 361 T CB 0.021 68.924 68.868 0.058 0.000 0.988 361 T HN 0.063 nan 8.240 nan 0.000 0.530 362 D N 3.839 124.302 120.400 0.105 0.000 2.414 362 D HA 0.222 4.862 4.640 0.000 0.000 0.242 362 D C 0.904 177.242 176.300 0.063 0.000 1.129 362 D CA 0.295 54.349 54.000 0.091 0.000 0.885 362 D CB 1.374 42.232 40.800 0.097 0.000 1.198 362 D HN 0.466 nan 8.370 nan 0.000 0.437 363 T N -0.418 114.168 114.554 0.053 0.000 2.788 363 T HA 0.222 4.573 4.350 0.000 0.000 0.287 363 T C -1.759 172.964 174.700 0.038 0.000 1.007 363 T CA -1.346 60.779 62.100 0.041 0.000 1.005 363 T CB 1.117 70.005 68.868 0.034 0.000 1.012 363 T HN 0.014 nan 8.240 nan 0.000 0.530 364 P HA -0.031 nan 4.420 nan 0.000 0.216 364 P C 1.797 179.113 177.300 0.027 0.000 1.153 364 P CA 2.160 65.277 63.100 0.028 0.000 0.858 364 P CB -0.331 31.383 31.700 0.023 0.000 0.789 365 K N 0.077 120.493 120.400 0.026 0.000 2.148 365 K HA -0.166 4.154 4.320 0.000 0.000 0.204 365 K C 2.101 178.721 176.600 0.034 0.000 1.050 365 K CA 1.610 57.912 56.287 0.025 0.000 0.942 365 K CB -1.668 30.844 32.500 0.020 0.000 0.724 365 K HN 0.294 nan 8.250 nan 0.000 0.446 366 Q N -0.367 119.460 119.800 0.044 0.000 2.119 366 Q HA 0.050 4.390 4.340 0.000 0.000 0.201 366 Q C 2.231 178.272 176.000 0.068 0.000 0.972 366 Q CA 1.479 57.320 55.803 0.063 0.000 0.847 366 Q CB -0.322 28.460 28.738 0.074 0.000 0.903 366 Q HN 0.634 nan 8.270 nan 0.000 0.433 367 I N 0.628 121.229 120.570 0.052 0.000 2.163 367 I HA -0.347 3.823 4.170 0.000 0.000 0.243 367 I C 2.695 178.839 176.117 0.045 0.000 1.085 367 I CA 1.399 62.727 61.300 0.046 0.000 1.347 367 I CB -0.365 37.653 38.000 0.029 0.000 1.044 367 I HN 0.326 nan 8.210 nan 0.000 0.408 368 Q N 1.505 121.324 119.800 0.032 0.000 2.030 368 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 368 Q C 2.536 178.543 176.000 0.010 0.000 0.986 368 Q CA 2.842 58.656 55.803 0.018 0.000 0.843 368 Q CB -0.113 28.631 28.738 0.011 0.000 0.904 368 Q HN 0.482 nan 8.270 nan 0.000 0.420 369 K N 1.188 121.598 120.400 0.017 0.000 2.057 369 K HA -0.171 4.149 4.320 0.000 0.000 0.207 369 K C 1.846 178.444 176.600 -0.004 0.000 1.049 369 K CA 1.711 57.995 56.287 -0.005 0.000 0.931 369 K CB -0.519 31.990 32.500 0.016 0.000 0.714 369 K HN 0.347 nan 8.250 nan 0.000 0.440 370 K N -0.246 120.212 120.400 0.097 0.000 2.025 370 K HA 0.031 4.351 4.320 0.000 0.000 0.207 370 K C 2.156 178.841 176.600 0.142 0.000 1.049 370 K CA 1.205 57.626 56.287 0.224 0.000 0.933 370 K CB -0.254 32.379 32.500 0.221 0.000 0.714 370 K HN 0.217 nan 8.250 nan 0.000 0.438 371 I N 2.014 122.630 120.570 0.077 0.000 2.142 371 I HA -0.272 3.898 4.170 0.000 0.000 0.240 371 I C 1.725 177.829 176.117 -0.021 0.000 1.078 371 I CA 1.622 62.944 61.300 0.036 0.000 1.343 371 I CB -1.421 36.598 38.000 0.031 0.000 1.046 371 I HN 0.262 nan 8.210 nan 0.000 0.405 372 N N 0.746 119.418 118.700 -0.046 0.000 2.084 372 N HA -0.203 4.537 4.740 0.000 0.000 0.190 372 N C 2.027 177.448 175.510 -0.148 0.000 1.030 372 N CA 2.085 55.084 53.050 -0.086 0.000 0.849 372 N CB -0.173 38.267 38.487 -0.079 0.000 1.012 372 N HN 0.424 nan 8.380 nan 0.000 0.423 373 K N 0.378 120.623 120.400 -0.259 0.000 2.116 373 K HA -0.028 4.292 4.320 0.000 0.000 0.203 373 K C 1.299 177.596 176.600 -0.505 0.000 1.052 373 K CA 1.123 57.110 56.287 -0.501 0.000 0.952 373 K CB -0.776 31.205 32.500 -0.866 0.000 0.729 373 K HN 0.308 nan 8.250 nan 0.000 0.446 374 Y N -0.545 119.755 120.300 -0.000 0.000 2.483 374 Y HA 0.523 5.073 4.550 0.000 0.000 0.258 374 Y C 1.401 177.307 175.900 0.010 0.000 1.083 374 Y CA -0.982 57.124 58.100 0.011 0.000 1.283 374 Y CB -0.013 38.458 38.460 0.019 0.000 1.178 374 Y HN 0.200 nan 8.280 nan 0.000 0.515 375 A N 1.289 124.167 122.820 0.097 0.000 2.492 375 A HA 0.138 4.458 4.320 0.000 0.000 0.254 375 A C -0.394 177.207 177.584 0.028 0.000 1.091 375 A CA -0.336 51.714 52.037 0.022 0.000 0.768 375 A CB -0.811 18.145 19.000 -0.073 0.000 1.028 375 A HN 0.309 nan 8.150 nan 0.000 0.498 376 F N 3.614 123.521 119.950 -0.071 0.000 2.578 376 F HA 0.316 4.843 4.527 0.000 0.000 0.376 376 F C 0.846 176.612 175.800 -0.056 0.000 1.085 376 F CA 0.919 58.889 58.000 -0.050 0.000 1.260 376 F CB 0.670 39.640 39.000 -0.050 0.000 1.095 376 F HN 0.468 nan 8.300 nan 0.000 0.573 377 S N 3.729 118.983 115.700 -0.743 0.000 2.489 377 S HA 0.509 4.979 4.470 0.000 0.000 0.291 377 S C 0.795 175.083 174.600 -0.520 0.000 1.151 377 S CA -0.186 57.746 58.200 -0.447 0.000 1.082 377 S CB 1.174 64.211 63.200 -0.272 0.000 1.019 377 S HN 0.963 nan 8.310 nan 0.000 0.492 378 G N 3.001 111.767 108.800 -0.057 0.000 3.141 378 G HA2 0.379 4.339 3.960 0.000 0.000 0.218 378 G HA3 0.379 4.339 3.960 0.000 0.000 0.218 378 G C 0.575 175.483 174.900 0.013 0.000 1.170 378 G CA 0.033 45.168 45.100 0.058 0.000 0.769 378 G HN 0.853 nan 8.290 nan 0.000 0.546 379 G N -0.778 108.041 108.800 0.031 0.000 2.535 379 G HA2 0.491 4.452 3.960 0.000 0.000 0.303 379 G HA3 0.491 4.452 3.960 0.000 0.000 0.303 379 G C -0.239 174.668 174.900 0.012 0.000 1.237 379 G CA -0.443 44.677 45.100 0.034 0.000 0.986 379 G HN 0.105 nan 8.290 nan 0.000 0.494 380 Q N -0.878 119.018 119.800 0.160 0.000 2.212 380 Q HA 0.225 4.565 4.340 0.000 0.000 0.238 380 Q C 1.533 177.524 176.000 -0.014 0.000 0.955 380 Q CA -0.617 55.198 55.803 0.021 0.000 0.906 380 Q CB 1.523 30.265 28.738 0.006 0.000 1.215 380 Q HN 0.487 nan 8.270 nan 0.000 0.478 381 V N -1.769 118.122 119.914 -0.038 0.000 3.510 381 V HA 0.085 4.205 4.120 0.000 0.000 0.270 381 V C 0.502 176.569 176.094 -0.045 0.000 1.201 381 V CA 0.792 63.062 62.300 -0.050 0.000 1.166 381 V CB -0.578 31.217 31.823 -0.047 0.000 0.825 381 V HN 0.603 nan 8.190 nan 0.000 0.484 382 S N -1.880 113.800 115.700 -0.032 0.000 2.564 382 S HA 0.831 5.301 4.470 0.000 0.000 0.274 382 S C 0.705 175.294 174.600 -0.019 0.000 1.124 382 S CA -0.101 58.079 58.200 -0.033 0.000 0.869 382 S CB 1.745 64.928 63.200 -0.028 0.000 1.105 382 S HN 0.741 nan 8.310 nan 0.000 0.472 383 A N 1.407 124.207 122.820 -0.034 0.000 1.908 383 A HA -0.074 4.246 4.320 0.000 0.000 0.218 383 A C 1.646 179.236 177.584 0.010 0.000 1.181 383 A CA 2.054 54.078 52.037 -0.022 0.000 0.627 383 A CB -1.186 17.790 19.000 -0.040 0.000 0.818 383 A HN 0.875 nan 8.150 nan 0.000 0.445 384 D N 0.070 120.466 120.400 -0.007 0.000 2.123 384 D HA -0.138 4.502 4.640 0.000 0.000 0.196 384 D C 1.913 178.205 176.300 -0.014 0.000 0.992 384 D CA 1.159 55.152 54.000 -0.012 0.000 0.833 384 D CB -0.368 40.421 40.800 -0.018 0.000 0.954 384 D HN 0.466 nan 8.370 nan 0.000 0.455 385 L N -0.056 121.160 121.223 -0.013 0.000 2.093 385 L HA -0.148 4.192 4.340 0.000 0.000 0.208 385 L C 2.527 179.373 176.870 -0.040 0.000 1.085 385 L CA 0.911 55.733 54.840 -0.030 0.000 0.755 385 L CB -0.392 41.648 42.059 -0.032 0.000 0.904 385 L HN 0.220 nan 8.230 nan 0.000 0.435 386 H N 0.444 119.447 119.070 -0.113 0.000 2.357 386 H HA -0.089 4.467 4.556 0.000 0.000 0.301 386 H C 2.289 177.530 175.328 -0.144 0.000 1.082 386 H CA 1.203 57.158 56.048 -0.155 0.000 1.342 386 H CB 0.363 30.027 29.762 -0.162 0.000 1.389 386 H HN 0.150 nan 8.280 nan 0.000 0.511 387 R N 0.791 121.294 120.500 0.005 0.000 2.096 387 R HA -0.129 4.211 4.340 0.000 0.000 0.235 387 R C 2.236 178.482 176.300 -0.090 0.000 1.127 387 R CA 1.255 57.332 56.100 -0.038 0.000 0.968 387 R CB -0.586 29.706 30.300 -0.014 0.000 0.861 387 R HN 0.440 nan 8.270 nan 0.000 0.440 388 E N 0.683 120.831 120.200 -0.087 0.000 2.051 388 E HA -0.019 4.331 4.350 0.000 0.000 0.189 388 E C 1.814 178.339 176.600 -0.125 0.000 0.979 388 E CA 1.054 57.400 56.400 -0.089 0.000 0.803 388 E CB -0.020 29.640 29.700 -0.067 0.000 0.761 388 E HN 0.294 nan 8.360 nan 0.000 0.451 389 L N -0.993 120.129 121.223 -0.168 0.000 2.515 389 L HA 0.387 4.727 4.340 0.000 0.000 0.223 389 L C 1.106 177.807 176.870 -0.282 0.000 1.079 389 L CA 0.022 54.748 54.840 -0.190 0.000 0.857 389 L CB -0.121 41.839 42.059 -0.165 0.000 1.050 389 L HN 0.300 nan 8.230 nan 0.000 0.476 390 G N -0.077 108.465 108.800 -0.431 0.000 2.829 390 G HA2 -0.038 3.922 3.960 0.000 0.000 0.628 390 G HA3 -0.038 3.922 3.960 0.000 0.000 0.628 390 G C -0.116 174.281 174.900 -0.839 0.000 1.412 390 G CA -0.560 44.151 45.100 -0.648 0.000 0.864 390 G HN 0.407 nan 8.290 nan 0.000 0.544 391 G N -0.648 107.536 108.800 -1.026 0.000 2.509 391 G HA2 0.589 4.549 3.960 0.000 0.000 0.328 391 G HA3 0.589 4.549 3.960 0.000 0.000 0.328 391 G C -0.406 174.206 174.900 -0.481 0.000 1.194 391 G CA -0.017 44.546 45.100 -0.894 0.000 0.967 391 G HN 0.991 nan 8.290 nan 0.000 0.488 392 N N 0.759 119.342 118.700 -0.194 0.000 2.558 392 N HA 0.350 5.090 4.740 0.000 0.000 0.242 392 N C -1.505 174.032 175.510 0.044 0.000 0.979 392 N CA -2.456 50.544 53.050 -0.085 0.000 0.931 392 N CB 2.336 40.796 38.487 -0.045 0.000 1.122 392 N HN 0.059 nan 8.380 nan 0.000 0.508 393 P HA -0.023 nan 4.420 nan 0.000 0.223 393 P C 0.268 177.513 177.300 -0.091 0.000 1.151 393 P CA 0.724 63.665 63.100 -0.264 0.000 0.787 393 P CB 0.597 31.700 31.700 -0.996 0.000 0.788 394 D N 0.123 120.497 120.400 -0.043 0.000 2.182 394 D HA -0.105 4.535 4.640 0.000 0.000 0.201 394 D C 1.752 178.111 176.300 0.098 0.000 0.986 394 D CA 1.439 55.494 54.000 0.092 0.000 0.847 394 D CB -0.174 40.675 40.800 0.082 0.000 0.942 394 D HN 0.229 nan 8.370 nan 0.000 0.467 395 V N -2.088 117.887 119.914 0.103 0.000 3.528 395 V HA 0.184 4.304 4.120 0.000 0.000 0.294 395 V C 0.172 176.395 176.094 0.215 0.000 1.404 395 V CA -0.410 61.978 62.300 0.147 0.000 1.065 395 V CB 0.005 31.949 31.823 0.201 0.000 0.904 395 V HN -0.235 nan 8.190 nan 0.000 0.435 396 D N 0.538 121.021 120.400 0.139 0.000 2.338 396 D HA 0.287 4.927 4.640 0.000 0.000 0.255 396 D C 1.182 177.454 176.300 -0.046 0.000 1.237 396 D CA 0.275 54.318 54.000 0.072 0.000 0.883 396 D CB 1.715 42.520 40.800 0.008 0.000 1.087 396 D HN 0.001 nan 8.370 nan 0.000 0.485 397 V N 4.362 124.210 119.914 -0.110 0.000 2.343 397 V HA -0.264 3.856 4.120 0.000 0.000 0.247 397 V C 2.290 178.069 176.094 -0.525 0.000 1.051 397 V CA 2.142 64.193 62.300 -0.414 0.000 1.036 397 V CB -0.739 30.810 31.823 -0.457 0.000 0.654 397 V HN 0.775 nan 8.190 nan 0.000 0.451 398 A N -0.840 121.793 122.820 -0.311 0.000 1.908 398 A HA -0.292 4.028 4.320 0.000 0.000 0.218 398 A C 2.173 179.637 177.584 -0.201 0.000 1.181 398 A CA 2.231 54.134 52.037 -0.223 0.000 0.627 398 A CB -0.816 18.093 19.000 -0.152 0.000 0.818 398 A HN 0.656 nan 8.150 nan 0.000 0.445 399 Y N 0.362 120.482 120.300 -0.299 0.000 2.181 399 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 399 Y C 2.574 178.316 175.900 -0.263 0.000 1.146 399 Y CA 2.226 60.165 58.100 -0.269 0.000 1.164 399 Y CB -0.200 38.070 38.460 -0.317 0.000 0.982 399 Y HN 0.306 nan 8.280 nan 0.000 0.515 400 Q N -0.716 118.848 119.800 -0.394 0.000 2.050 400 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 400 Q C 2.125 177.482 176.000 -1.072 0.000 0.980 400 Q CA 1.710 57.089 55.803 -0.707 0.000 0.840 400 Q CB -0.879 27.577 28.738 -0.471 0.000 0.898 400 Q HN 0.572 nan 8.270 nan 0.000 0.424 401 Y N 0.489 120.378 120.300 -0.685 0.000 2.200 401 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 401 Y C 2.281 178.092 175.900 -0.148 0.000 1.137 401 Y CA 0.289 58.207 58.100 -0.303 0.000 1.163 401 Y CB -0.974 37.449 38.460 -0.061 0.000 0.988 401 Y HN 0.087 nan 8.280 nan 0.000 0.518 402 L N 0.306 121.475 121.223 -0.090 0.000 2.042 402 L HA -0.220 4.120 4.340 0.000 0.000 0.210 402 L C 2.525 179.307 176.870 -0.146 0.000 1.076 402 L CA 2.386 57.178 54.840 -0.081 0.000 0.749 402 L CB -1.024 40.951 42.059 -0.141 0.000 0.893 402 L HN 0.259 nan 8.230 nan 0.000 0.432 403 S N -1.481 113.946 115.700 -0.455 0.000 2.428 403 S HA -0.118 4.352 4.470 0.000 0.000 0.230 403 S C 1.854 176.462 174.600 0.014 0.000 1.014 403 S CA 0.781 58.782 58.200 -0.331 0.000 0.957 403 S CB -0.868 61.986 63.200 -0.577 0.000 0.784 403 S HN 0.371 nan 8.310 nan 0.000 0.499 404 F N 0.824 120.734 119.950 -0.068 0.000 2.259 404 F HA 0.328 4.855 4.527 0.000 0.000 0.298 404 F C 1.403 177.023 175.800 -0.299 0.000 1.088 404 F CA -0.404 57.460 58.000 -0.226 0.000 1.358 404 F CB -0.963 37.744 39.000 -0.488 0.000 1.040 404 F HN 0.236 nan 8.300 nan 0.000 0.505 405 F N -0.352 119.735 119.950 0.228 0.000 2.682 405 F HA 0.243 4.770 4.527 0.000 0.000 0.308 405 F C 0.719 176.555 175.800 0.059 0.000 1.093 405 F CA -0.286 57.755 58.000 0.069 0.000 1.244 405 F CB 0.129 39.028 39.000 -0.169 0.000 1.052 405 F HN -0.322 nan 8.300 nan 0.000 0.573 406 K N 1.032 121.518 120.400 0.143 0.000 2.323 406 K HA 0.209 4.529 4.320 0.000 0.000 0.259 406 K C -1.333 175.177 176.600 -0.149 0.000 0.947 406 K CA -0.556 55.744 56.287 0.022 0.000 0.819 406 K CB 1.068 33.592 32.500 0.040 0.000 1.109 406 K HN -0.211 nan 8.250 nan 0.000 0.429 407 D N 3.664 123.880 120.400 -0.307 0.000 2.485 407 D HA 0.166 4.806 4.640 0.000 0.000 0.221 407 D C -1.434 174.730 176.300 -0.226 0.000 1.112 407 D CA 0.014 53.703 54.000 -0.518 0.000 0.911 407 D CB 0.526 40.862 40.800 -0.772 0.000 1.019 407 D HN 0.499 nan 8.370 nan 0.000 0.516 408 D N 3.328 123.664 120.400 -0.108 0.000 2.362 408 D HA 0.056 4.696 4.640 0.000 0.000 0.232 408 D C 0.119 176.459 176.300 0.067 0.000 1.329 408 D CA -0.346 53.651 54.000 -0.005 0.000 0.944 408 D CB 0.879 41.697 40.800 0.030 0.000 1.471 408 D HN 0.054 nan 8.370 nan 0.000 0.533 409 D N 1.224 121.642 120.400 0.031 0.000 2.123 409 D HA -0.118 4.522 4.640 0.000 0.000 0.196 409 D C 2.169 178.512 176.300 0.072 0.000 0.992 409 D CA 0.953 54.980 54.000 0.045 0.000 0.833 409 D CB 0.404 41.216 40.800 0.021 0.000 0.954 409 D HN 0.271 nan 8.370 nan 0.000 0.455 410 V N 0.587 120.550 119.914 0.083 0.000 2.261 410 V HA -0.229 3.891 4.120 0.000 0.000 0.246 410 V C 2.147 178.316 176.094 0.125 0.000 1.047 410 V CA 1.351 63.705 62.300 0.089 0.000 1.015 410 V CB -0.582 31.291 31.823 0.084 0.000 0.642 410 V HN 0.096 nan 8.190 nan 0.000 0.446 411 F N 0.292 120.258 119.950 0.027 0.000 2.095 411 F HA -0.191 4.337 4.527 0.000 0.000 0.298 411 F C 2.057 177.903 175.800 0.076 0.000 1.104 411 F CA 1.752 59.776 58.000 0.040 0.000 1.232 411 F CB -0.230 38.783 39.000 0.023 0.000 0.987 411 F HN 0.014 nan 8.300 nan 0.000 0.475 412 L N -0.134 121.187 121.223 0.162 0.000 2.093 412 L HA -0.184 4.156 4.340 0.000 0.000 0.208 412 L C 2.420 179.386 176.870 0.161 0.000 1.085 412 L CA 1.454 56.388 54.840 0.157 0.000 0.755 412 L CB -0.697 41.469 42.059 0.179 0.000 0.904 412 L HN 0.066 nan 8.230 nan 0.000 0.435 413 K N 0.690 121.141 120.400 0.085 0.000 2.063 413 K HA -0.251 4.069 4.320 0.000 0.000 0.208 413 K C 1.982 178.607 176.600 0.042 0.000 1.048 413 K CA 1.555 57.872 56.287 0.051 0.000 0.928 413 K CB -0.061 32.449 32.500 0.016 0.000 0.713 413 K HN 0.039 nan 8.250 nan 0.000 0.442 414 E N -0.192 119.991 120.200 -0.029 0.000 2.072 414 E HA -0.108 4.242 4.350 0.000 0.000 0.191 414 E C 1.873 178.405 176.600 -0.114 0.000 0.985 414 E CA 1.407 57.761 56.400 -0.076 0.000 0.801 414 E CB -0.518 29.113 29.700 -0.116 0.000 0.750 414 E HN 0.393 nan 8.360 nan 0.000 0.452 415 C N -0.107 119.073 119.300 -0.199 0.000 2.413 415 C HA -0.150 4.310 4.460 0.000 0.000 0.276 415 C C 2.445 177.401 174.990 -0.057 0.000 1.236 415 C CA 1.082 60.018 59.018 -0.137 0.000 1.735 415 C CB -1.223 26.464 27.740 -0.089 0.000 2.031 415 C HN 0.551 nan 8.230 nan 0.000 0.474 416 Y N 2.047 122.230 120.300 -0.195 0.000 2.097 416 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 416 Y C 2.244 178.040 175.900 -0.173 0.000 1.152 416 Y CA 2.235 60.105 58.100 -0.382 0.000 1.136 416 Y CB -0.371 37.888 38.460 -0.335 0.000 0.975 416 Y HN 0.341 nan 8.280 nan 0.000 0.498 417 D N -0.181 120.274 120.400 0.093 0.000 2.117 417 D HA -0.135 4.505 4.640 0.000 0.000 0.198 417 D C 1.976 178.263 176.300 -0.022 0.000 0.982 417 D CA 1.461 55.486 54.000 0.042 0.000 0.828 417 D CB -0.217 40.617 40.800 0.057 0.000 0.967 417 D HN 0.388 nan 8.370 nan 0.000 0.464 418 K N -0.462 119.931 120.400 -0.012 0.000 2.211 418 K HA -0.132 4.189 4.320 0.000 0.000 0.203 418 K C 2.025 178.651 176.600 0.043 0.000 1.050 418 K CA 0.426 56.714 56.287 0.001 0.000 0.945 418 K CB -0.086 32.415 32.500 0.002 0.000 0.732 418 K HN 0.111 nan 8.250 nan 0.000 0.451 419 Y N 2.254 122.469 120.300 -0.142 0.000 2.145 419 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 419 Y C 1.826 177.597 175.900 -0.214 0.000 1.145 419 Y CA 1.468 59.485 58.100 -0.139 0.000 1.148 419 Y CB 0.034 38.350 38.460 -0.240 0.000 0.981 419 Y HN -0.111 nan 8.280 nan 0.000 0.507 420 K N -0.616 119.666 120.400 -0.197 0.000 2.147 420 K HA -0.135 4.185 4.320 0.000 0.000 0.205 420 K C 2.181 178.641 176.600 -0.233 0.000 1.049 420 K CA 1.583 57.710 56.287 -0.266 0.000 0.936 420 K CB -0.271 32.091 32.500 -0.229 0.000 0.722 420 K HN 0.381 nan 8.250 nan 0.000 0.446 421 S N -0.977 114.626 115.700 -0.161 0.000 2.527 421 S HA 0.082 4.552 4.470 0.000 0.000 0.222 421 S C 1.471 175.980 174.600 -0.151 0.000 0.985 421 S CA 0.560 58.683 58.200 -0.129 0.000 0.921 421 S CB 0.375 63.532 63.200 -0.072 0.000 0.772 421 S HN 0.440 nan 8.310 nan 0.000 0.529 422 G N 1.142 109.824 108.800 -0.197 0.000 2.175 422 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 422 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 422 G C 0.536 175.457 174.900 0.036 0.000 0.982 422 G CA 0.345 45.346 45.100 -0.166 0.000 0.641 422 G HN 0.574 nan 8.290 nan 0.000 0.527 423 E N -0.955 119.253 120.200 0.014 0.000 2.274 423 E HA 0.170 4.520 4.350 0.000 0.000 0.194 423 E C 0.884 177.519 176.600 0.057 0.000 0.996 423 E CA 0.658 57.075 56.400 0.029 0.000 0.840 423 E CB 0.289 29.994 29.700 0.008 0.000 0.772 423 E HN 0.459 nan 8.360 nan 0.000 0.491 424 L N 1.418 122.708 121.223 0.110 0.000 2.325 424 L HA 0.318 4.658 4.340 0.000 0.000 0.281 424 L C -0.876 176.110 176.870 0.192 0.000 1.004 424 L CA -0.429 54.494 54.840 0.138 0.000 0.823 424 L CB 0.999 43.151 42.059 0.155 0.000 1.236 424 L HN -0.116 nan 8.230 nan 0.000 0.415 425 L N 3.071 124.302 121.223 0.014 0.000 2.456 425 L HA 0.331 4.671 4.340 0.000 0.000 0.257 425 L C 1.611 178.455 176.870 -0.044 0.000 1.162 425 L CA -0.118 54.578 54.840 -0.239 0.000 0.808 425 L CB 1.407 43.337 42.059 -0.215 0.000 1.136 425 L HN 0.850 nan 8.230 nan 0.000 0.466 426 S N 1.444 117.057 115.700 -0.146 0.000 2.370 426 S HA -0.145 4.325 4.470 0.000 0.000 0.226 426 S C 1.748 176.327 174.600 -0.035 0.000 1.033 426 S CA 1.747 59.974 58.200 0.044 0.000 1.011 426 S CB -0.397 62.789 63.200 -0.024 0.000 0.852 426 S HN 0.917 nan 8.310 nan 0.000 0.457 427 G N 0.341 109.098 108.800 -0.071 0.000 2.448 427 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 427 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 427 G C 1.323 176.200 174.900 -0.037 0.000 1.127 427 G CA 0.853 45.919 45.100 -0.057 0.000 0.766 427 G HN 0.672 nan 8.290 nan 0.000 0.552 428 E N -0.675 119.508 120.200 -0.028 0.000 2.076 428 E HA 0.017 4.367 4.350 0.000 0.000 0.190 428 E C 2.291 178.889 176.600 -0.002 0.000 0.979 428 E CA 0.701 57.098 56.400 -0.005 0.000 0.807 428 E CB -0.176 29.527 29.700 0.005 0.000 0.761 428 E HN 0.332 nan 8.360 nan 0.000 0.454 429 M N 1.677 121.259 119.600 -0.030 0.000 2.082 429 M HA -0.223 4.257 4.480 0.000 0.000 0.258 429 M C 1.742 178.006 176.300 -0.059 0.000 1.069 429 M CA 1.795 57.044 55.300 -0.083 0.000 1.102 429 M CB 0.027 32.468 32.600 -0.266 0.000 1.336 429 M HN -0.142 nan 8.290 nan 0.000 0.404 430 K N -0.276 120.090 120.400 -0.058 0.000 2.026 430 K HA -0.173 4.147 4.320 0.000 0.000 0.208 430 K C 2.300 178.891 176.600 -0.014 0.000 1.048 430 K CA 2.034 58.295 56.287 -0.044 0.000 0.929 430 K CB -0.471 32.000 32.500 -0.049 0.000 0.713 430 K HN 0.470 nan 8.250 nan 0.000 0.439 431 K N 1.544 121.941 120.400 -0.006 0.000 2.097 431 K HA -0.101 4.219 4.320 0.000 0.000 0.206 431 K C 2.021 178.639 176.600 0.030 0.000 1.049 431 K CA 1.464 57.757 56.287 0.010 0.000 0.933 431 K CB -0.992 31.515 32.500 0.011 0.000 0.717 431 K HN 0.114 nan 8.250 nan 0.000 0.442 432 L N -0.258 120.993 121.223 0.047 0.000 2.056 432 L HA -0.141 4.199 4.340 0.000 0.000 0.207 432 L C 2.930 179.840 176.870 0.067 0.000 1.078 432 L CA 1.225 56.117 54.840 0.087 0.000 0.749 432 L CB -0.623 41.531 42.059 0.158 0.000 0.901 432 L HN 0.648 nan 8.230 nan 0.000 0.433 433 C N 0.696 120.021 119.300 0.041 0.000 2.413 433 C HA -0.192 4.268 4.460 0.000 0.000 0.277 433 C C 2.748 177.767 174.990 0.048 0.000 1.228 433 C CA 0.809 59.853 59.018 0.042 0.000 1.731 433 C CB -0.677 27.074 27.740 0.017 0.000 2.042 433 C HN 0.417 nan 8.230 nan 0.000 0.468 434 I N 0.738 121.329 120.570 0.035 0.000 2.151 434 I HA -0.241 3.929 4.170 0.000 0.000 0.243 434 I C 2.674 178.810 176.117 0.031 0.000 1.080 434 I CA 2.403 63.721 61.300 0.031 0.000 1.339 434 I CB -0.751 37.261 38.000 0.021 0.000 1.039 434 I HN 0.545 nan 8.210 nan 0.000 0.409 435 E N 0.422 120.641 120.200 0.032 0.000 2.085 435 E HA -0.235 4.115 4.350 0.000 0.000 0.194 435 E C 2.073 178.696 176.600 0.039 0.000 0.994 435 E CA 2.016 58.434 56.400 0.029 0.000 0.801 435 E CB 0.025 29.739 29.700 0.022 0.000 0.743 435 E HN 0.406 nan 8.360 nan 0.000 0.453 436 T N 1.227 115.810 114.554 0.048 0.000 2.708 436 T HA -0.101 4.249 4.350 0.000 0.000 0.266 436 T C 1.851 176.602 174.700 0.084 0.000 1.037 436 T CA 1.216 63.360 62.100 0.073 0.000 1.146 436 T CB -0.138 68.782 68.868 0.086 0.000 0.865 436 T HN 0.162 nan 8.240 nan 0.000 0.435 437 L N 0.623 121.865 121.223 0.031 0.000 2.093 437 L HA -0.082 4.258 4.340 0.000 0.000 0.208 437 L C 2.856 179.748 176.870 0.036 0.000 1.085 437 L CA 1.192 56.010 54.840 -0.037 0.000 0.755 437 L CB -0.595 41.407 42.059 -0.095 0.000 0.904 437 L HN 0.314 nan 8.230 nan 0.000 0.435 438 Q N -0.018 119.807 119.800 0.041 0.000 2.096 438 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 438 Q C 2.135 178.172 176.000 0.063 0.000 0.982 438 Q CA 1.971 57.801 55.803 0.045 0.000 0.850 438 Q CB -0.100 28.659 28.738 0.034 0.000 0.901 438 Q HN 0.486 nan 8.270 nan 0.000 0.422 439 E N 0.110 120.357 120.200 0.078 0.000 2.077 439 E HA -0.217 4.133 4.350 0.000 0.000 0.193 439 E C 1.721 178.387 176.600 0.111 0.000 0.989 439 E CA 0.919 57.368 56.400 0.081 0.000 0.800 439 E CB -0.152 29.596 29.700 0.081 0.000 0.746 439 E HN 0.307 nan 8.360 nan 0.000 0.452 440 F N 0.691 120.650 119.950 0.015 0.000 2.075 440 F HA -0.199 4.328 4.527 0.000 0.000 0.297 440 F C 2.064 177.884 175.800 0.033 0.000 1.113 440 F CA 1.508 59.528 58.000 0.033 0.000 1.218 440 F CB -0.300 38.688 39.000 -0.019 0.000 0.984 440 F HN -0.091 nan 8.300 nan 0.000 0.472 441 V N 0.733 120.718 119.914 0.119 0.000 2.427 441 V HA -0.296 3.824 4.120 0.000 0.000 0.248 441 V C 2.430 178.556 176.094 0.054 0.000 1.051 441 V CA 2.222 64.552 62.300 0.051 0.000 1.048 441 V CB -0.780 31.072 31.823 0.048 0.000 0.666 441 V HN 0.331 nan 8.190 nan 0.000 0.456 442 K N 0.437 120.859 120.400 0.036 0.000 2.026 442 K HA -0.164 4.156 4.320 0.000 0.000 0.208 442 K C 2.210 178.812 176.600 0.002 0.000 1.048 442 K CA 1.566 57.869 56.287 0.027 0.000 0.929 442 K CB -0.339 32.173 32.500 0.021 0.000 0.713 442 K HN 0.401 nan 8.250 nan 0.000 0.439 443 A N 0.885 123.686 122.820 -0.031 0.000 1.877 443 A HA -0.170 4.150 4.320 0.000 0.000 0.216 443 A C 2.014 179.547 177.584 -0.085 0.000 1.186 443 A CA 1.437 53.435 52.037 -0.065 0.000 0.620 443 A CB -0.914 18.035 19.000 -0.086 0.000 0.822 443 A HN 0.523 nan 8.150 nan 0.000 0.443 444 F N 0.822 120.603 119.950 -0.282 0.000 2.043 444 F HA -0.307 4.221 4.527 0.000 0.000 0.297 444 F C 2.593 178.312 175.800 -0.136 0.000 1.121 444 F CA 2.548 60.396 58.000 -0.253 0.000 1.199 444 F CB -0.492 38.321 39.000 -0.311 0.000 0.968 444 F HN 0.336 nan 8.300 nan 0.000 0.478 445 Q N -0.115 119.739 119.800 0.090 0.000 2.096 445 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 445 Q C 2.117 178.058 176.000 -0.098 0.000 0.982 445 Q CA 2.138 57.947 55.803 0.010 0.000 0.850 445 Q CB -0.390 28.395 28.738 0.079 0.000 0.901 445 Q HN 0.610 nan 8.270 nan 0.000 0.422 446 E N 0.409 120.559 120.200 -0.083 0.000 2.077 446 E HA -0.170 4.180 4.350 0.000 0.000 0.193 446 E C 2.056 178.579 176.600 -0.129 0.000 0.989 446 E CA 0.806 57.155 56.400 -0.085 0.000 0.800 446 E CB -0.037 29.628 29.700 -0.059 0.000 0.746 446 E HN 0.263 nan 8.360 nan 0.000 0.452 447 R N 0.438 120.822 120.500 -0.194 0.000 2.115 447 R HA -0.034 4.306 4.340 0.000 0.000 0.230 447 R C 2.431 178.567 176.300 -0.274 0.000 1.111 447 R CA 0.691 56.658 56.100 -0.221 0.000 0.976 447 R CB -0.167 29.983 30.300 -0.249 0.000 0.870 447 R HN 0.051 nan 8.270 nan 0.000 0.445 448 R N 0.820 121.086 120.500 -0.391 0.000 2.092 448 R HA -0.046 4.294 4.340 0.000 0.000 0.231 448 R C 2.038 178.227 176.300 -0.185 0.000 1.119 448 R CA 1.278 57.164 56.100 -0.356 0.000 0.970 448 R CB -0.152 29.889 30.300 -0.432 0.000 0.864 448 R HN 0.186 nan 8.270 nan 0.000 0.440 449 A N 0.591 123.328 122.820 -0.139 0.000 2.070 449 A HA -0.126 4.194 4.320 0.000 0.000 0.220 449 A C 1.601 179.145 177.584 -0.066 0.000 1.159 449 A CA 1.020 53.009 52.037 -0.080 0.000 0.656 449 A CB -0.091 18.874 19.000 -0.059 0.000 0.800 449 A HN 0.339 nan 8.150 nan 0.000 0.453 450 Q N -0.367 119.385 119.800 -0.080 0.000 2.320 450 Q HA 0.147 4.488 4.340 0.000 0.000 0.201 450 Q C -0.439 175.538 176.000 -0.039 0.000 0.910 450 Q CA 0.231 56.003 55.803 -0.052 0.000 0.946 450 Q CB 0.248 28.956 28.738 -0.049 0.000 1.062 450 Q HN 0.393 nan 8.270 nan 0.000 0.503 451 V N 3.292 123.171 119.914 -0.058 0.000 2.311 451 V HA 0.150 4.270 4.120 0.000 0.000 0.275 451 V C -0.048 176.033 176.094 -0.022 0.000 1.022 451 V CA -0.749 61.527 62.300 -0.040 0.000 0.830 451 V CB 0.963 32.731 31.823 -0.091 0.000 1.012 451 V HN 0.177 nan 8.190 nan 0.000 0.452 452 D N 3.179 123.582 120.400 0.005 0.000 2.592 452 D HA 0.316 4.956 4.640 0.000 0.000 0.259 452 D C 0.869 177.184 176.300 0.025 0.000 1.144 452 D CA -0.803 53.203 54.000 0.009 0.000 1.080 452 D CB 0.945 41.750 40.800 0.010 0.000 1.225 452 D HN 0.133 nan 8.370 nan 0.000 0.619 453 E N 0.048 120.264 120.200 0.026 0.000 2.085 453 E HA -0.240 4.110 4.350 0.000 0.000 0.194 453 E C 1.552 178.180 176.600 0.047 0.000 0.994 453 E CA 1.252 57.673 56.400 0.036 0.000 0.801 453 E CB -0.182 29.537 29.700 0.031 0.000 0.743 453 E HN 0.772 nan 8.360 nan 0.000 0.453 454 E N 0.309 120.533 120.200 0.039 0.000 2.085 454 E HA -0.157 4.194 4.350 0.000 0.000 0.194 454 E C 1.778 178.413 176.600 0.058 0.000 0.994 454 E CA 1.689 58.113 56.400 0.039 0.000 0.801 454 E CB 0.085 29.800 29.700 0.025 0.000 0.743 454 E HN 0.127 nan 8.360 nan 0.000 0.453 455 T N 1.527 116.127 114.554 0.077 0.000 2.737 455 T HA -0.120 4.230 4.350 0.000 0.000 0.265 455 T C 1.931 176.774 174.700 0.239 0.000 1.038 455 T CA 1.148 63.333 62.100 0.142 0.000 1.144 455 T CB -0.248 68.703 68.868 0.138 0.000 0.866 455 T HN 0.150 nan 8.240 nan 0.000 0.434 456 L N 1.123 122.442 121.223 0.159 0.000 2.013 456 L HA -0.199 4.141 4.340 0.000 0.000 0.212 456 L C 2.463 179.452 176.870 0.199 0.000 1.073 456 L CA 1.392 56.331 54.840 0.163 0.000 0.753 456 L CB -0.663 41.441 42.059 0.076 0.000 0.890 456 L HN 0.195 nan 8.230 nan 0.000 0.432 457 D N -0.068 120.411 120.400 0.130 0.000 2.218 457 D HA -0.164 4.476 4.640 0.000 0.000 0.204 457 D C 2.151 178.495 176.300 0.074 0.000 0.976 457 D CA 1.075 55.139 54.000 0.106 0.000 0.853 457 D CB -0.064 40.776 40.800 0.068 0.000 0.939 457 D HN 0.333 nan 8.370 nan 0.000 0.481 458 K N -0.586 119.831 120.400 0.028 0.000 2.148 458 K HA -0.061 4.259 4.320 0.000 0.000 0.204 458 K C 1.806 178.220 176.600 -0.310 0.000 1.050 458 K CA 0.729 56.898 56.287 -0.196 0.000 0.942 458 K CB -0.052 32.290 32.500 -0.263 0.000 0.724 458 K HN 0.159 nan 8.250 nan 0.000 0.446 459 F N -0.032 119.926 119.950 0.014 0.000 2.317 459 F HA 0.094 4.622 4.527 0.000 0.000 0.293 459 F C 2.071 178.039 175.800 0.280 0.000 1.085 459 F CA 0.684 58.779 58.000 0.158 0.000 1.390 459 F CB 0.083 39.130 39.000 0.078 0.000 1.077 459 F HN -0.122 nan 8.300 nan 0.000 0.517 460 M N -0.728 119.091 119.600 0.366 0.000 2.492 460 M HA 0.114 4.594 4.480 0.000 0.000 0.255 460 M C 0.081 176.620 176.300 0.397 0.000 1.139 460 M CA 0.241 55.707 55.300 0.276 0.000 1.096 460 M CB 0.419 33.117 32.600 0.163 0.000 1.360 460 M HN -0.309 nan 8.290 nan 0.000 0.480 461 V N 2.768 122.896 119.914 0.358 0.000 2.530 461 V HA 0.157 4.277 4.120 0.000 0.000 0.282 461 V C -2.159 174.217 176.094 0.470 0.000 1.048 461 V CA -1.488 61.015 62.300 0.338 0.000 0.997 461 V CB 0.285 32.218 31.823 0.184 0.000 0.987 461 V HN 0.051 nan 8.190 nan 0.000 0.477 462 P HA 0.113 nan 4.420 nan 0.000 0.264 462 P C -0.743 176.591 177.300 0.057 0.000 1.193 462 P CA 0.567 63.653 63.100 -0.023 0.000 0.763 462 P CB 0.140 31.835 31.700 -0.007 0.000 0.810 463 H N 0.595 119.532 119.070 -0.222 0.000 3.012 463 H HA 0.491 5.047 4.556 0.000 0.000 0.367 463 H C -0.840 174.398 175.328 -0.150 0.000 1.211 463 H CA -1.541 54.434 56.048 -0.121 0.000 1.139 463 H CB 0.959 30.689 29.762 -0.054 0.000 1.838 463 H HN 0.048 nan 8.280 nan 0.000 0.550 464 K N 2.457 122.817 120.400 -0.067 0.000 2.378 464 K HA 0.227 4.547 4.320 0.000 0.000 0.288 464 K C -0.465 176.113 176.600 -0.037 0.000 1.057 464 K CA -0.291 55.944 56.287 -0.086 0.000 0.971 464 K CB -0.250 32.229 32.500 -0.034 0.000 0.975 464 K HN 0.563 nan 8.250 nan 0.000 0.475 465 L N 4.851 126.051 121.223 -0.039 0.000 2.426 465 L HA 0.243 4.583 4.340 0.000 0.000 0.271 465 L C 0.089 177.131 176.870 0.288 0.000 1.169 465 L CA -0.784 54.121 54.840 0.109 0.000 0.836 465 L CB 0.817 42.913 42.059 0.061 0.000 1.112 465 L HN 0.522 nan 8.230 nan 0.000 0.465 466 V N 0.679 120.734 119.914 0.236 0.000 2.604 466 V HA 0.792 4.912 4.120 0.000 0.000 0.305 466 V C -0.995 175.241 176.094 0.235 0.000 1.043 466 V CA -0.439 61.906 62.300 0.074 0.000 0.888 466 V CB 1.465 33.265 31.823 -0.038 0.000 0.995 466 V HN 0.951 nan 8.190 nan 0.000 0.429 467 W N 2.356 123.627 121.300 -0.050 0.000 2.923 467 W HA 0.807 5.467 4.660 0.000 0.000 0.373 467 W C 0.597 177.086 176.519 -0.050 0.000 1.205 467 W CA -0.577 56.740 57.345 -0.047 0.000 1.180 467 W CB 0.452 29.873 29.460 -0.065 0.000 1.477 467 W HN 1.788 nan 8.180 nan 0.000 0.581 468 G N -1.110 107.771 108.800 0.136 0.000 2.148 468 G HA2 -0.148 3.812 3.960 0.000 0.000 0.254 468 G HA3 -0.148 3.812 3.960 0.000 0.000 0.254 468 G C 0.376 175.240 174.900 -0.060 0.000 0.981 468 G CA 1.282 46.395 45.100 0.022 0.000 0.670 468 G HN 1.444 nan 8.290 nan 0.000 0.528 469 E N -1.128 119.043 120.200 -0.047 0.000 2.415 469 E HA 0.608 4.958 4.350 0.000 0.000 0.197 469 E C 1.271 177.861 176.600 -0.016 0.000 1.007 469 E CA 1.755 58.122 56.400 -0.055 0.000 0.890 469 E CB -0.406 29.255 29.700 -0.066 0.000 0.891 469 E HN 1.713 nan 8.360 nan 0.000 0.496 470 K N 1.238 121.647 120.400 0.015 0.000 2.382 470 K HA 0.284 4.604 4.320 0.000 0.000 0.275 470 K C 0.061 176.674 176.600 0.022 0.000 1.009 470 K CA 0.126 56.428 56.287 0.024 0.000 0.970 470 K CB -0.022 32.503 32.500 0.042 0.000 0.934 470 K HN 0.555 nan 8.250 nan 0.000 0.479 471 E N 1.505 121.715 120.200 0.016 0.000 2.417 471 E HA 0.020 4.370 4.350 0.000 0.000 0.261 471 E C -0.381 176.239 176.600 0.033 0.000 1.000 471 E CA 0.009 56.418 56.400 0.015 0.000 0.919 471 E CB 0.331 30.037 29.700 0.010 0.000 0.955 471 E HN 0.507 nan 8.360 nan 0.000 0.455 472 R N 3.344 123.864 120.500 0.034 0.000 2.582 472 R HA 0.100 4.440 4.340 0.000 0.000 0.271 472 R C 0.876 177.207 176.300 0.052 0.000 1.078 472 R CA -0.543 55.596 56.100 0.065 0.000 1.127 472 R CB 0.573 30.898 30.300 0.043 0.000 1.038 472 R HN 0.549 nan 8.270 nan 0.000 0.500 473 L N 1.713 122.977 121.223 0.069 0.000 2.209 473 L HA 0.073 4.413 4.340 0.000 0.000 0.207 473 L C 0.537 177.433 176.870 0.044 0.000 1.094 473 L CA 1.005 55.872 54.840 0.044 0.000 0.790 473 L CB 0.238 42.316 42.059 0.032 0.000 0.932 473 L HN 0.359 nan 8.230 nan 0.000 0.447 474 V N -0.752 119.202 119.914 0.067 0.000 2.588 474 V HA 0.824 4.944 4.120 0.000 0.000 0.304 474 V C -0.168 175.940 176.094 0.023 0.000 1.042 474 V CA -1.050 61.279 62.300 0.048 0.000 0.877 474 V CB 1.430 33.285 31.823 0.054 0.000 0.996 474 V HN 0.071 nan 8.190 nan 0.000 0.425 475 A N 7.282 130.102 122.820 0.001 0.000 2.462 475 A HA 0.651 4.971 4.320 0.000 0.000 0.243 475 A C -2.275 175.282 177.584 -0.046 0.000 1.076 475 A CA -0.921 51.102 52.037 -0.025 0.000 0.773 475 A CB -0.508 18.481 19.000 -0.018 0.000 1.010 475 A HN 0.863 nan 8.150 nan 0.000 0.493 476 P HA 0.399 nan 4.420 nan 0.000 0.264 476 P C 0.211 177.479 177.300 -0.054 0.000 1.193 476 P CA 0.416 63.460 63.100 -0.094 0.000 0.763 476 P CB 0.405 32.043 31.700 -0.104 0.000 0.810 477 K N 0.000 120.374 120.400 -0.044 0.000 2.780 477 K HA 0.000 4.320 4.320 0.000 0.000 0.191 477 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 477 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543