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 2gjj_1_B DATA FIRST_RESID -1 DATA SEQUENCE EADIVLTQTP SSLPVSVGEK VTMTcKSSQT LLYSNNQKNY LAWYQQKPGQ DATA SEQUENCE SPKLLISWAF TRKSGVPDRF TGSGSGTDFT LTIGSVKAED LAVYYcQQYS DATA SEQUENCE NYPWTFGGGT RLEIKXXXXX XXXXXXXXXX XXXXXXEVQL QQSGPEVVKT DATA SEQUENCE GASVKIScKA SGYSFTGYFI NWVKKNSGKS PEWIGHISSS YATSTYNQKF DATA SEQUENCE KNKAAFTVDT SSSTAFMQLN SLTSEDSADY YcVRSGNYEE YAMDYWGQGT DATA SEQUENCE SVTVS 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 -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.626 176.600 0.044 0.000 1.382 -1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 -1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 0 A N 1.659 124.504 122.820 0.042 0.000 2.327 0 A HA 0.579 4.898 4.320 -0.001 0.000 0.255 0 A C 0.003 177.623 177.584 0.061 0.000 1.099 0 A CA -0.151 51.915 52.037 0.050 0.000 0.801 0 A CB 0.198 19.224 19.000 0.044 0.000 1.062 0 A HN 0.687 nan 8.150 nan 0.000 0.496 1 D N 0.296 120.740 120.400 0.074 0.000 2.389 1 D HA 0.260 4.900 4.640 -0.001 0.000 0.247 1 D C 0.148 176.492 176.300 0.073 0.000 1.128 1 D CA 0.478 54.532 54.000 0.090 0.000 0.884 1 D CB 0.444 41.312 40.800 0.114 0.000 1.194 1 D HN 0.361 nan 8.370 nan 0.000 0.441 2 I N 1.613 122.222 120.570 0.065 0.000 2.598 2 I HA -0.053 4.116 4.170 -0.001 0.000 0.284 2 I C 0.131 176.279 176.117 0.052 0.000 1.140 2 I CA 0.016 61.342 61.300 0.044 0.000 1.420 2 I CB 0.465 38.474 38.000 0.014 0.000 1.387 2 I HN -0.080 nan 8.210 nan 0.000 0.553 3 V N 8.110 128.055 119.914 0.051 0.000 2.370 3 V HA 0.351 4.471 4.120 -0.001 0.000 0.283 3 V C 0.043 176.168 176.094 0.052 0.000 1.023 3 V CA -0.586 61.751 62.300 0.060 0.000 0.857 3 V CB 1.428 33.289 31.823 0.063 0.000 0.985 3 V HN 0.437 nan 8.190 nan 0.000 0.443 4 L N 4.652 125.906 121.223 0.052 0.000 2.265 4 L HA 0.522 4.862 4.340 -0.001 0.000 0.289 4 L C 0.215 177.127 176.870 0.071 0.000 1.033 4 L CA -0.136 54.728 54.840 0.041 0.000 0.814 4 L CB 1.513 43.566 42.059 -0.009 0.000 1.203 4 L HN 0.553 nan 8.230 nan 0.000 0.423 5 T N 2.826 117.426 114.554 0.076 0.000 2.767 5 T HA 0.355 4.705 4.350 -0.001 0.000 0.284 5 T C -0.273 174.489 174.700 0.103 0.000 0.973 5 T CA -0.509 61.644 62.100 0.088 0.000 0.996 5 T CB 1.274 70.189 68.868 0.079 0.000 0.927 5 T HN 0.481 nan 8.240 nan 0.000 0.456 6 Q N 2.156 122.026 119.800 0.117 0.000 2.316 6 Q HA 0.577 4.916 4.340 -0.001 0.000 0.264 6 Q C -0.278 175.797 176.000 0.126 0.000 0.987 6 Q CA -0.768 55.121 55.803 0.143 0.000 0.852 6 Q CB 1.735 30.575 28.738 0.169 0.000 1.287 6 Q HN 0.811 nan 8.270 nan 0.000 0.448 7 T N -0.763 113.868 114.554 0.127 0.000 2.906 7 T HA 0.648 4.998 4.350 -0.001 0.000 0.295 7 T C -2.667 172.088 174.700 0.091 0.000 1.061 7 T CA -2.158 60.000 62.100 0.096 0.000 1.000 7 T CB 1.713 70.627 68.868 0.077 0.000 1.103 7 T HN 0.254 nan 8.240 nan 0.000 0.486 8 P HA 0.147 nan 4.420 nan 0.000 0.272 8 P C 1.020 178.360 177.300 0.067 0.000 1.240 8 P CA -0.323 62.812 63.100 0.057 0.000 0.791 8 P CB 0.797 32.521 31.700 0.039 0.000 0.978 9 S N -0.441 115.296 115.700 0.062 0.000 2.436 9 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 9 S C 0.845 175.476 174.600 0.051 0.000 1.014 9 S CA 0.604 58.842 58.200 0.064 0.000 0.950 9 S CB -0.277 62.960 63.200 0.061 0.000 0.784 9 S HN 0.473 nan 8.310 nan 0.000 0.504 10 S N -0.139 115.587 115.700 0.044 0.000 2.541 10 S HA 0.717 5.187 4.470 -0.001 0.000 0.280 10 S C -1.621 172.998 174.600 0.031 0.000 1.112 10 S CA -0.785 57.437 58.200 0.036 0.000 0.925 10 S CB 1.577 64.795 63.200 0.030 0.000 1.067 10 S HN 0.454 nan 8.310 nan 0.000 0.479 11 L N 4.883 126.123 121.223 0.029 0.000 2.491 11 L HA 0.480 4.819 4.340 -0.001 0.000 0.267 11 L C -2.731 174.148 176.870 0.016 0.000 0.971 11 L CA -2.041 52.810 54.840 0.019 0.000 0.857 11 L CB 2.433 44.501 42.059 0.014 0.000 1.226 11 L HN 0.434 nan 8.230 nan 0.000 0.408 12 P HA 0.245 nan 4.420 nan 0.000 0.276 12 P C -1.117 176.183 177.300 0.000 0.000 1.230 12 P CA -0.117 62.988 63.100 0.007 0.000 0.776 12 P CB 1.325 33.028 31.700 0.006 0.000 0.888 13 V N -0.391 119.523 119.914 -0.001 0.000 3.159 13 V HA 0.742 4.862 4.120 -0.001 0.000 0.308 13 V C -0.658 175.430 176.094 -0.010 0.000 1.190 13 V CA -0.758 61.536 62.300 -0.010 0.000 1.037 13 V CB 2.159 33.973 31.823 -0.016 0.000 1.060 13 V HN 0.331 nan 8.190 nan 0.000 0.437 14 S N 0.760 116.449 115.700 -0.018 0.000 2.578 14 S HA 0.721 5.191 4.470 -0.001 0.000 0.301 14 S C -0.291 174.295 174.600 -0.024 0.000 1.091 14 S CA -0.588 57.602 58.200 -0.017 0.000 1.032 14 S CB 1.784 64.973 63.200 -0.018 0.000 1.064 14 S HN 0.876 nan 8.310 nan 0.000 0.508 15 V N 2.529 122.432 119.914 -0.020 0.000 2.673 15 V HA 0.383 4.503 4.120 -0.001 0.000 0.303 15 V C 1.517 177.591 176.094 -0.033 0.000 1.046 15 V CA 1.590 63.875 62.300 -0.025 0.000 1.126 15 V CB 0.069 31.882 31.823 -0.017 0.000 0.934 15 V HN 1.294 nan 8.190 nan 0.000 0.487 16 G N 3.282 112.055 108.800 -0.045 0.000 2.284 16 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.230 16 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.230 16 G C 0.367 175.232 174.900 -0.059 0.000 1.021 16 G CA 0.307 45.376 45.100 -0.050 0.000 0.619 16 G HN 0.930 nan 8.290 nan 0.000 0.510 17 E N 1.383 121.550 120.200 -0.056 0.000 2.408 17 E HA 0.412 4.762 4.350 -0.001 0.000 0.259 17 E C 0.236 176.787 176.600 -0.082 0.000 1.110 17 E CA -0.270 56.095 56.400 -0.059 0.000 0.929 17 E CB 0.481 30.153 29.700 -0.048 0.000 0.971 17 E HN 0.354 nan 8.360 nan 0.000 0.438 18 K N 2.243 122.594 120.400 -0.081 0.000 2.174 18 K HA 0.306 4.626 4.320 -0.001 0.000 0.275 18 K C -1.408 175.131 176.600 -0.101 0.000 1.015 18 K CA -0.631 55.596 56.287 -0.100 0.000 0.933 18 K CB 1.191 33.639 32.500 -0.086 0.000 1.025 18 K HN 0.378 nan 8.250 nan 0.000 0.463 19 V N 2.571 122.406 119.914 -0.133 0.000 2.709 19 V HA 0.326 4.446 4.120 -0.001 0.000 0.308 19 V C -0.705 175.298 176.094 -0.151 0.000 1.062 19 V CA -0.748 61.473 62.300 -0.132 0.000 0.901 19 V CB 2.251 33.986 31.823 -0.147 0.000 1.003 19 V HN 0.859 nan 8.190 nan 0.000 0.425 20 T N 6.429 120.913 114.554 -0.117 0.000 2.848 20 T HA 0.713 5.063 4.350 -0.001 0.000 0.285 20 T C -0.609 174.039 174.700 -0.085 0.000 0.995 20 T CA -0.442 61.592 62.100 -0.110 0.000 0.970 20 T CB 1.020 69.847 68.868 -0.069 0.000 0.976 20 T HN 0.664 nan 8.240 nan 0.000 0.441 21 M N 2.008 121.545 119.600 -0.104 0.000 2.393 21 M HA 0.685 5.165 4.480 -0.001 0.000 0.299 21 M C -0.265 176.101 176.300 0.110 0.000 1.103 21 M CA -1.006 54.286 55.300 -0.013 0.000 0.910 21 M CB 1.989 34.560 32.600 -0.049 0.000 1.659 21 M HN 0.515 nan 8.290 nan 0.000 0.445 22 T N -0.969 113.704 114.554 0.197 0.000 2.918 22 T HA 0.675 5.024 4.350 -0.001 0.000 0.286 22 T C -0.832 174.078 174.700 0.350 0.000 1.026 22 T CA -0.772 61.489 62.100 0.269 0.000 1.031 22 T CB 1.841 70.803 68.868 0.157 0.000 1.046 22 T HN 0.928 nan 8.240 nan 0.000 0.479 23 c N 2.283 121.105 118.600 0.369 0.000 2.442 23 c HA 0.854 5.423 4.570 -0.001 0.000 0.335 23 c C 0.008 174.237 174.090 0.232 0.000 1.134 23 c CA -0.262 56.204 56.329 0.228 0.000 1.344 23 c CB -0.704 41.812 42.510 0.010 0.000 1.956 23 c HN 1.337 nan 8.230 nan 0.000 0.438 24 K N 3.651 124.145 120.400 0.156 0.000 2.293 24 K HA 0.719 5.039 4.320 -0.001 0.000 0.267 24 K C -0.006 176.663 176.600 0.114 0.000 1.010 24 K CA -0.034 56.333 56.287 0.134 0.000 0.875 24 K CB 1.536 34.091 32.500 0.091 0.000 1.106 24 K HN 0.919 nan 8.250 nan 0.000 0.450 25 S N 1.015 116.800 115.700 0.141 0.000 2.537 25 S HA 0.241 4.711 4.470 -0.001 0.000 0.275 25 S C 1.522 176.166 174.600 0.073 0.000 1.272 25 S CA 0.123 58.382 58.200 0.099 0.000 1.050 25 S CB 0.732 64.010 63.200 0.131 0.000 0.961 25 S HN 1.065 nan 8.310 nan 0.000 0.496 26 S N 3.605 119.338 115.700 0.055 0.000 2.474 26 S HA 0.037 4.506 4.470 -0.001 0.000 0.235 26 S C 0.574 175.198 174.600 0.041 0.000 0.997 26 S CA 0.511 58.739 58.200 0.045 0.000 0.949 26 S CB -0.178 63.048 63.200 0.043 0.000 0.766 26 S HN 0.780 nan 8.310 nan 0.000 0.517 27 Q N 0.264 120.090 119.800 0.044 0.000 2.397 27 Q HA 0.388 4.727 4.340 -0.001 0.000 0.275 27 Q C -1.059 174.975 176.000 0.057 0.000 1.090 27 Q CA -0.502 55.325 55.803 0.040 0.000 0.809 27 Q CB 2.261 31.016 28.738 0.028 0.000 1.362 27 Q HN 0.258 nan 8.270 nan 0.000 0.431 28 T N 1.478 116.066 114.554 0.056 0.000 2.928 28 T HA 0.166 4.515 4.350 -0.001 0.000 0.305 28 T C 0.671 175.430 174.700 0.098 0.000 1.035 28 T CA 0.245 62.394 62.100 0.082 0.000 1.145 28 T CB 0.147 69.053 68.868 0.063 0.000 0.963 28 T HN 0.488 nan 8.240 nan 0.000 0.545 29 L N 4.326 125.643 121.223 0.157 0.000 2.693 29 L HA 0.372 4.711 4.340 -0.001 0.000 0.235 29 L C 0.324 177.301 176.870 0.178 0.000 1.127 29 L CA -0.384 54.523 54.840 0.111 0.000 0.914 29 L CB 0.097 42.183 42.059 0.045 0.000 1.193 29 L HN 0.432 nan 8.230 nan 0.000 0.502 30 L N 0.167 121.521 121.223 0.217 0.000 2.305 30 L HA 0.255 4.594 4.340 -0.001 0.000 0.281 30 L C -0.645 176.408 176.870 0.305 0.000 1.085 30 L CA 0.096 55.083 54.840 0.245 0.000 0.813 30 L CB 0.303 42.474 42.059 0.186 0.000 1.157 30 L HN -0.077 nan 8.230 nan 0.000 0.436 31 Y N 3.767 124.120 120.300 0.088 0.000 2.350 31 Y HA 0.097 4.647 4.550 -0.001 0.000 0.340 31 Y C 1.688 177.613 175.900 0.041 0.000 1.006 31 Y CA -0.442 57.668 58.100 0.017 0.000 1.166 31 Y CB 1.443 39.917 38.460 0.023 0.000 1.168 31 Y HN 0.893 nan 8.280 nan 0.000 0.502 32 S N 0.904 116.673 115.700 0.115 0.000 2.382 32 S HA -0.288 4.182 4.470 -0.001 0.000 0.228 32 S C 1.898 176.540 174.600 0.071 0.000 1.027 32 S CA 1.363 59.605 58.200 0.070 0.000 0.991 32 S CB -0.978 62.233 63.200 0.018 0.000 0.823 32 S HN 0.913 nan 8.310 nan 0.000 0.469 33 N N 3.905 122.641 118.700 0.061 0.000 2.036 33 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 33 N C 1.538 177.102 175.510 0.091 0.000 1.037 33 N CA 1.967 55.053 53.050 0.061 0.000 0.855 33 N CB -1.432 37.082 38.487 0.045 0.000 1.033 33 N HN 0.961 nan 8.380 nan 0.000 0.423 34 N N -2.563 116.228 118.700 0.153 0.000 2.171 34 N HA 0.008 4.748 4.740 -0.001 0.000 0.212 34 N C -0.651 174.909 175.510 0.082 0.000 1.184 34 N CA 0.316 53.427 53.050 0.102 0.000 0.888 34 N CB 0.655 39.197 38.487 0.092 0.000 1.038 34 N HN 0.180 nan 8.380 nan 0.000 0.517 35 Q N 0.337 120.213 119.800 0.127 0.000 2.481 35 Q HA -0.141 4.198 4.340 -0.001 0.000 0.272 35 Q C -0.979 175.094 176.000 0.121 0.000 1.157 35 Q CA 1.207 57.081 55.803 0.118 0.000 0.935 35 Q CB -1.674 27.110 28.738 0.077 0.000 1.338 35 Q HN 0.652 nan 8.270 nan 0.000 0.494 36 K N 0.685 121.161 120.400 0.127 0.000 2.123 36 K HA 0.425 4.745 4.320 -0.001 0.000 0.259 36 K C 0.224 176.947 176.600 0.205 0.000 0.960 36 K CA -0.663 55.658 56.287 0.056 0.000 0.872 36 K CB 1.077 33.415 32.500 -0.270 0.000 1.079 36 K HN 0.030 nan 8.250 nan 0.000 0.440 37 N N 2.118 120.941 118.700 0.204 0.000 2.422 37 N HA 0.126 4.865 4.740 -0.001 0.000 0.266 37 N C -0.978 174.527 175.510 -0.009 0.000 1.007 37 N CA -0.282 52.896 53.050 0.213 0.000 0.941 37 N CB 0.764 39.450 38.487 0.331 0.000 1.115 37 N HN 0.423 nan 8.380 nan 0.000 0.492 38 Y N 2.454 122.493 120.300 -0.435 0.000 2.830 38 Y HA 0.221 4.771 4.550 -0.001 0.000 0.371 38 Y C 0.178 175.217 175.900 -1.435 0.000 1.246 38 Y CA -0.171 57.237 58.100 -1.153 0.000 1.890 38 Y CB -0.009 37.765 38.460 -1.144 0.000 1.995 38 Y HN 0.281 nan 8.280 nan 0.000 0.430 39 L N 1.320 122.002 121.223 -0.902 0.000 2.408 39 L HA 0.911 5.250 4.340 -0.001 0.000 0.268 39 L C -1.109 175.478 176.870 -0.471 0.000 0.986 39 L CA -0.587 53.794 54.840 -0.765 0.000 0.820 39 L CB 1.699 43.084 42.059 -1.125 0.000 1.303 39 L HN 0.252 nan 8.230 nan 0.000 0.411 40 A N 3.876 126.441 122.820 -0.424 0.000 2.469 40 A HA 0.817 5.136 4.320 -0.001 0.000 0.299 40 A C -2.227 175.044 177.584 -0.523 0.000 1.098 40 A CA -0.513 51.273 52.037 -0.418 0.000 0.737 40 A CB 1.223 19.945 19.000 -0.463 0.000 1.312 40 A HN 0.725 nan 8.150 nan 0.000 0.414 41 W N 0.100 121.139 121.300 -0.436 0.000 2.587 41 W HA 0.666 5.326 4.660 -0.001 0.000 0.324 41 W C -1.186 175.033 176.519 -0.500 0.000 1.040 41 W CA 0.092 57.279 57.345 -0.263 0.000 1.222 41 W CB 1.487 30.874 29.460 -0.121 0.000 1.381 41 W HN 0.605 nan 8.180 nan 0.000 0.483 42 Y N 1.342 121.804 120.300 0.269 0.000 2.468 42 Y HA 0.421 4.971 4.550 -0.001 0.000 0.342 42 Y C -0.003 175.912 175.900 0.025 0.000 1.021 42 Y CA -1.281 56.884 58.100 0.109 0.000 1.079 42 Y CB 2.124 40.652 38.460 0.113 0.000 1.226 42 Y HN 0.272 nan 8.280 nan 0.000 0.460 43 Q N 2.678 122.454 119.800 -0.041 0.000 2.330 43 Q HA 0.335 4.674 4.340 -0.001 0.000 0.269 43 Q C -1.648 174.156 176.000 -0.326 0.000 1.022 43 Q CA -0.919 54.678 55.803 -0.344 0.000 0.796 43 Q CB 2.018 30.508 28.738 -0.415 0.000 1.271 43 Q HN 0.833 nan 8.270 nan 0.000 0.450 44 Q N 3.992 123.573 119.800 -0.365 0.000 2.363 44 Q HA 0.343 4.682 4.340 -0.001 0.000 0.265 44 Q C -1.269 174.581 176.000 -0.250 0.000 1.032 44 Q CA -0.454 55.178 55.803 -0.285 0.000 0.746 44 Q CB 1.175 29.780 28.738 -0.220 0.000 1.237 44 Q HN 0.462 nan 8.270 nan 0.000 0.475 45 K N 3.572 123.856 120.400 -0.193 0.000 2.138 45 K HA 0.338 4.657 4.320 -0.001 0.000 0.251 45 K C -2.386 174.164 176.600 -0.084 0.000 1.015 45 K CA -1.755 54.456 56.287 -0.127 0.000 0.917 45 K CB 0.335 32.784 32.500 -0.086 0.000 1.021 45 K HN 0.440 nan 8.250 nan 0.000 0.485 46 P HA -0.040 nan 4.420 nan 0.000 0.263 46 P C 0.326 177.616 177.300 -0.017 0.000 1.195 46 P CA 0.810 63.893 63.100 -0.029 0.000 0.762 46 P CB 0.409 32.099 31.700 -0.017 0.000 0.799 47 G N 1.707 110.503 108.800 -0.006 0.000 2.155 47 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 47 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 47 G C 0.045 174.951 174.900 0.010 0.000 0.983 47 G CA -0.073 45.031 45.100 0.007 0.000 0.676 47 G HN 0.584 nan 8.290 nan 0.000 0.528 48 Q N -0.240 119.555 119.800 -0.008 0.000 2.416 48 Q HA 0.638 4.978 4.340 -0.001 0.000 0.279 48 Q C 0.403 176.387 176.000 -0.027 0.000 1.101 48 Q CA -0.212 55.584 55.803 -0.011 0.000 0.830 48 Q CB 1.798 30.513 28.738 -0.039 0.000 1.402 48 Q HN 0.498 nan 8.270 nan 0.000 0.445 49 S N 0.389 116.083 115.700 -0.010 0.000 2.632 49 S HA 0.478 4.947 4.470 -0.001 0.000 0.267 49 S C -2.461 171.936 174.600 -0.339 0.000 1.276 49 S CA -1.240 56.906 58.200 -0.090 0.000 0.998 49 S CB 0.399 63.672 63.200 0.122 0.000 0.953 49 S HN 0.278 nan 8.310 nan 0.000 0.547 50 P HA 0.317 nan 4.420 nan 0.000 0.269 50 P C -0.739 176.148 177.300 -0.689 0.000 1.215 50 P CA -0.303 62.245 63.100 -0.920 0.000 0.780 50 P CB 0.346 30.967 31.700 -1.798 0.000 0.898 51 K N 1.100 121.301 120.400 -0.331 0.000 2.426 51 K HA 0.456 4.776 4.320 -0.001 0.000 0.251 51 K C -0.939 175.673 176.600 0.020 0.000 0.941 51 K CA -1.139 55.080 56.287 -0.113 0.000 0.808 51 K CB 1.742 34.170 32.500 -0.120 0.000 1.265 51 K HN 0.254 nan 8.250 nan 0.000 0.432 52 L N 3.526 124.772 121.223 0.039 0.000 2.410 52 L HA 0.055 4.395 4.340 -0.001 0.000 0.273 52 L C 0.058 176.772 176.870 -0.259 0.000 1.144 52 L CA 0.201 54.934 54.840 -0.178 0.000 0.863 52 L CB 0.338 42.282 42.059 -0.192 0.000 1.140 52 L HN 0.659 nan 8.230 nan 0.000 0.463 53 L N 5.776 126.815 121.223 -0.307 0.000 2.276 53 L HA 0.389 4.729 4.340 -0.001 0.000 0.194 53 L C 0.411 177.155 176.870 -0.209 0.000 1.099 53 L CA 1.037 55.717 54.840 -0.268 0.000 0.800 53 L CB -0.159 41.731 42.059 -0.283 0.000 0.994 53 L HN 0.542 nan 8.230 nan 0.000 0.475 54 I N -1.279 119.180 120.570 -0.185 0.000 2.686 54 I HA 0.357 4.526 4.170 -0.001 0.000 0.295 54 I C -0.601 175.392 176.117 -0.207 0.000 1.114 54 I CA -0.285 60.949 61.300 -0.111 0.000 1.038 54 I CB 2.174 40.194 38.000 0.033 0.000 1.238 54 I HN 0.077 nan 8.210 nan 0.000 0.420 55 S N 2.345 117.899 115.700 -0.244 0.000 2.632 55 S HA 0.634 5.103 4.470 -0.001 0.000 0.289 55 S C -0.875 173.535 174.600 -0.317 0.000 1.115 55 S CA -0.631 57.318 58.200 -0.418 0.000 0.889 55 S CB 1.055 63.856 63.200 -0.665 0.000 1.116 55 S HN 0.820 nan 8.310 nan 0.000 0.486 56 W N 0.298 121.457 121.300 -0.235 0.000 4.435 56 W HA -0.165 4.494 4.660 -0.001 0.000 0.351 56 W C 1.422 177.657 176.519 -0.474 0.000 1.319 56 W CA 0.672 57.768 57.345 -0.414 0.000 0.791 56 W CB -2.020 27.121 29.460 -0.532 0.000 2.419 56 W HN 1.838 nan 8.180 nan 0.000 1.406 57 A N -2.250 120.510 122.820 -0.101 0.000 3.275 57 A HA -0.384 3.936 4.320 -0.001 0.000 0.241 57 A C 0.784 178.524 177.584 0.260 0.000 0.607 57 A CA 2.499 54.608 52.037 0.121 0.000 1.181 57 A CB -2.134 17.087 19.000 0.368 0.000 1.304 57 A HN 1.404 nan 8.150 nan 0.000 0.682 58 F N -2.436 117.629 119.950 0.190 0.000 2.915 58 F HA 0.496 5.022 4.527 -0.001 0.000 0.347 58 F C 0.240 176.106 175.800 0.110 0.000 1.104 58 F CA 0.422 58.506 58.000 0.140 0.000 1.126 58 F CB -0.283 38.790 39.000 0.122 0.000 1.145 58 F HN 0.017 nan 8.300 nan 0.000 0.541 59 T N 3.666 118.148 114.554 -0.121 0.000 2.727 59 T HA 0.328 4.677 4.350 -0.001 0.000 0.298 59 T C 0.210 174.924 174.700 0.024 0.000 0.942 59 T CA -0.341 61.767 62.100 0.014 0.000 0.997 59 T CB 0.653 69.500 68.868 -0.034 0.000 0.917 59 T HN 0.141 nan 8.240 nan 0.000 0.487 60 R N 2.445 122.982 120.500 0.063 0.000 2.543 60 R HA 0.166 4.506 4.340 -0.001 0.000 0.277 60 R C 0.614 176.914 176.300 -0.001 0.000 1.074 60 R CA -0.306 55.807 56.100 0.022 0.000 1.076 60 R CB 0.716 31.046 30.300 0.051 0.000 0.993 60 R HN 0.513 nan 8.270 nan 0.000 0.459 61 K N 1.546 121.917 120.400 -0.049 0.000 2.326 61 K HA 0.005 4.325 4.320 -0.001 0.000 0.275 61 K C -0.150 176.440 176.600 -0.018 0.000 1.018 61 K CA -0.021 56.235 56.287 -0.052 0.000 0.962 61 K CB 0.964 33.393 32.500 -0.118 0.000 0.953 61 K HN 0.415 nan 8.250 nan 0.000 0.475 62 S N 2.351 118.056 115.700 0.008 0.000 2.626 62 S HA 0.130 4.599 4.470 -0.001 0.000 0.303 62 S C 1.042 175.655 174.600 0.021 0.000 1.256 62 S CA 1.443 59.658 58.200 0.026 0.000 1.069 62 S CB -0.408 62.817 63.200 0.041 0.000 0.807 62 S HN 0.934 nan 8.310 nan 0.000 0.500 63 G N 2.966 111.783 108.800 0.028 0.000 2.234 63 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.235 63 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.235 63 G C 0.107 175.024 174.900 0.028 0.000 0.997 63 G CA -0.045 45.073 45.100 0.030 0.000 0.623 63 G HN 0.984 nan 8.290 nan 0.000 0.514 64 V N 4.302 124.224 119.914 0.013 0.000 2.470 64 V HA 0.386 4.505 4.120 -0.001 0.000 0.276 64 V C -0.917 175.234 176.094 0.095 0.000 1.040 64 V CA -0.887 61.423 62.300 0.016 0.000 1.008 64 V CB 0.926 32.715 31.823 -0.056 0.000 0.990 64 V HN 0.324 nan 8.190 nan 0.000 0.477 65 P HA 0.086 nan 4.420 nan 0.000 0.269 65 P C 0.072 177.477 177.300 0.175 0.000 1.209 65 P CA -0.218 62.979 63.100 0.161 0.000 0.776 65 P CB 0.604 32.406 31.700 0.170 0.000 0.876 66 D N 1.722 122.175 120.400 0.088 0.000 2.378 66 D HA -0.154 4.486 4.640 -0.001 0.000 0.227 66 D C 1.432 177.741 176.300 0.015 0.000 1.012 66 D CA 0.564 54.601 54.000 0.062 0.000 0.905 66 D CB -0.550 40.271 40.800 0.034 0.000 0.895 66 D HN 0.495 nan 8.370 nan 0.000 0.532 67 R N -0.371 120.106 120.500 -0.037 0.000 2.280 67 R HA 0.031 4.370 4.340 -0.001 0.000 0.207 67 R C -0.188 175.927 176.300 -0.308 0.000 1.043 67 R CA 0.157 56.143 56.100 -0.190 0.000 1.006 67 R CB -0.511 29.624 30.300 -0.276 0.000 0.885 67 R HN 0.031 nan 8.270 nan 0.000 0.467 68 F N 1.656 121.563 119.950 -0.073 0.000 2.411 68 F HA 0.317 4.844 4.527 -0.001 0.000 0.355 68 F C -0.102 175.637 175.800 -0.101 0.000 1.117 68 F CA -0.212 57.720 58.000 -0.114 0.000 1.139 68 F CB 1.960 40.901 39.000 -0.098 0.000 1.120 68 F HN -0.167 nan 8.300 nan 0.000 0.493 69 T N 2.447 117.013 114.554 0.019 0.000 2.881 69 T HA 0.563 4.913 4.350 -0.001 0.000 0.291 69 T C 0.063 174.736 174.700 -0.046 0.000 0.990 69 T CA -0.895 61.208 62.100 0.005 0.000 0.976 69 T CB 1.466 70.324 68.868 -0.016 0.000 0.970 69 T HN 0.777 nan 8.240 nan 0.000 0.438 70 G N 1.790 110.605 108.800 0.025 0.000 2.356 70 G HA2 0.631 4.591 3.960 -0.001 0.000 0.322 70 G HA3 0.631 4.591 3.960 -0.001 0.000 0.322 70 G C -0.332 174.696 174.900 0.213 0.000 1.125 70 G CA -0.528 44.610 45.100 0.064 0.000 0.885 70 G HN 0.869 nan 8.290 nan 0.000 0.467 71 S N 0.288 116.132 115.700 0.241 0.000 2.671 71 S HA 0.958 5.428 4.470 -0.001 0.000 0.277 71 S C -0.042 174.740 174.600 0.304 0.000 1.165 71 S CA -0.035 58.310 58.200 0.241 0.000 0.822 71 S CB 1.705 64.967 63.200 0.104 0.000 1.150 71 S HN 2.537 nan 8.310 nan 0.000 0.479 72 G N -0.262 108.645 108.800 0.178 0.000 2.497 72 G HA2 0.397 4.357 3.960 -0.001 0.000 0.686 72 G HA3 0.397 4.357 3.960 -0.001 0.000 0.686 72 G C -0.611 174.249 174.900 -0.067 0.000 1.288 72 G CA -0.180 44.914 45.100 -0.010 0.000 0.899 72 G HN 1.733 nan 8.290 nan 0.000 0.608 73 S N -1.003 114.453 115.700 -0.407 0.000 2.547 73 S HA 0.851 5.320 4.470 -0.001 0.000 0.270 73 S C 1.006 175.379 174.600 -0.379 0.000 1.150 73 S CA 1.389 59.446 58.200 -0.239 0.000 0.850 73 S CB 1.048 64.241 63.200 -0.011 0.000 1.118 73 S HN 2.967 nan 8.310 nan 0.000 0.461 74 G N 2.415 111.157 108.800 -0.098 0.000 2.950 74 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.299 74 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.299 74 G C 0.971 175.855 174.900 -0.025 0.000 1.310 74 G CA 1.612 46.694 45.100 -0.030 0.000 0.994 74 G HN 1.868 nan 8.290 nan 0.000 0.575 75 T N -1.965 112.502 114.554 -0.144 0.000 2.985 75 T HA 0.466 4.815 4.350 -0.001 0.000 0.254 75 T C 0.197 174.828 174.700 -0.115 0.000 1.021 75 T CA 1.176 63.265 62.100 -0.020 0.000 0.957 75 T CB 0.598 69.469 68.868 0.006 0.000 1.047 75 T HN 0.466 nan 8.240 nan 0.000 0.511 76 D N 0.805 120.945 120.400 -0.433 0.000 2.440 76 D HA 0.601 5.240 4.640 -0.001 0.000 0.239 76 D C -1.293 174.697 176.300 -0.515 0.000 1.084 76 D CA -0.366 53.458 54.000 -0.292 0.000 0.843 76 D CB 1.024 41.735 40.800 -0.148 0.000 1.097 76 D HN 0.219 nan 8.370 nan 0.000 0.531 77 F N 0.551 120.581 119.950 0.133 0.000 2.579 77 F HA 0.709 5.235 4.527 -0.001 0.000 0.324 77 F C 0.465 176.458 175.800 0.321 0.000 1.058 77 F CA -0.690 57.447 58.000 0.228 0.000 0.944 77 F CB 2.375 41.519 39.000 0.240 0.000 1.245 77 F HN -0.003 nan 8.300 nan 0.000 0.477 78 T N 2.361 117.226 114.554 0.519 0.000 2.933 78 T HA 0.545 4.894 4.350 -0.001 0.000 0.305 78 T C -1.960 172.725 174.700 -0.025 0.000 1.092 78 T CA -0.494 61.761 62.100 0.258 0.000 1.008 78 T CB 1.985 70.914 68.868 0.101 0.000 1.102 78 T HN 0.445 nan 8.240 nan 0.000 0.469 79 L N 2.584 123.528 121.223 -0.466 0.000 2.333 79 L HA 0.759 5.098 4.340 -0.001 0.000 0.280 79 L C -0.655 175.949 176.870 -0.443 0.000 1.004 79 L CA 0.110 54.474 54.840 -0.793 0.000 0.820 79 L CB 1.757 42.789 42.059 -1.712 0.000 1.247 79 L HN 0.642 nan 8.230 nan 0.000 0.416 80 T N 6.508 120.884 114.554 -0.297 0.000 2.792 80 T HA 0.597 4.947 4.350 -0.001 0.000 0.280 80 T C -0.198 174.347 174.700 -0.258 0.000 0.990 80 T CA -0.135 61.827 62.100 -0.229 0.000 0.960 80 T CB 0.795 69.574 68.868 -0.149 0.000 0.939 80 T HN 0.439 nan 8.240 nan 0.000 0.439 81 I N 2.843 123.227 120.570 -0.311 0.000 2.328 81 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 81 I C 1.624 177.560 176.117 -0.302 0.000 1.012 81 I CA -0.711 60.331 61.300 -0.430 0.000 1.195 81 I CB 1.294 38.992 38.000 -0.503 0.000 1.350 81 I HN 0.814 nan 8.210 nan 0.000 0.464 82 G N 3.979 112.613 108.800 -0.275 0.000 2.446 82 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 82 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 82 G C 0.706 175.507 174.900 -0.165 0.000 1.168 82 G CA 0.631 45.620 45.100 -0.185 0.000 0.771 82 G HN 0.519 nan 8.290 nan 0.000 0.551 83 S N -0.827 114.756 115.700 -0.195 0.000 2.750 83 S HA 0.443 4.913 4.470 -0.001 0.000 0.276 83 S C -0.656 173.843 174.600 -0.169 0.000 1.165 83 S CA -0.719 57.391 58.200 -0.150 0.000 1.047 83 S CB 1.431 64.564 63.200 -0.111 0.000 1.056 83 S HN 0.118 nan 8.310 nan 0.000 0.481 84 V N 6.812 126.642 119.914 -0.141 0.000 2.529 84 V HA 0.252 4.371 4.120 -0.001 0.000 0.292 84 V C 0.464 176.514 176.094 -0.073 0.000 1.028 84 V CA 0.277 62.506 62.300 -0.120 0.000 1.074 84 V CB 0.517 32.290 31.823 -0.083 0.000 0.958 84 V HN 0.694 nan 8.190 nan 0.000 0.481 85 K N 3.668 124.035 120.400 -0.055 0.000 2.139 85 K HA 0.607 4.926 4.320 -0.001 0.000 0.243 85 K C 1.231 177.839 176.600 0.013 0.000 0.983 85 K CA -0.172 56.104 56.287 -0.017 0.000 0.890 85 K CB 1.572 34.067 32.500 -0.007 0.000 1.090 85 K HN 0.551 nan 8.250 nan 0.000 0.445 86 A N 1.200 124.029 122.820 0.015 0.000 1.940 86 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 86 A C 1.851 179.458 177.584 0.037 0.000 1.176 86 A CA 2.060 54.110 52.037 0.022 0.000 0.631 86 A CB -0.641 18.368 19.000 0.015 0.000 0.814 86 A HN 0.880 nan 8.150 nan 0.000 0.446 87 E N -0.579 119.650 120.200 0.048 0.000 2.347 87 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 87 E C 0.234 176.896 176.600 0.104 0.000 1.008 87 E CA 1.095 57.532 56.400 0.062 0.000 0.852 87 E CB -0.286 29.452 29.700 0.064 0.000 0.783 87 E HN 0.472 nan 8.360 nan 0.000 0.505 88 D N 0.648 121.133 120.400 0.142 0.000 2.349 88 D HA 0.031 4.671 4.640 -0.001 0.000 0.215 88 D C -0.024 176.417 176.300 0.235 0.000 1.016 88 D CA 0.137 54.295 54.000 0.262 0.000 0.870 88 D CB 0.134 41.073 40.800 0.232 0.000 0.917 88 D HN 0.140 nan 8.370 nan 0.000 0.524 89 L N 1.367 122.662 121.223 0.119 0.000 2.600 89 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 89 L C 0.540 177.428 176.870 0.030 0.000 1.139 89 L CA -0.266 54.625 54.840 0.085 0.000 0.933 89 L CB -1.005 41.080 42.059 0.044 0.000 1.266 89 L HN -0.078 nan 8.230 nan 0.000 0.471 90 A N 3.332 126.160 122.820 0.014 0.000 2.511 90 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 90 A C -1.314 176.124 177.584 -0.244 0.000 1.098 90 A CA -0.586 51.339 52.037 -0.187 0.000 0.643 90 A CB 0.893 19.660 19.000 -0.389 0.000 1.302 90 A HN 0.076 nan 8.150 nan 0.000 0.446 91 V N 0.559 120.248 119.914 -0.375 0.000 2.481 91 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 91 V C -1.220 174.495 176.094 -0.631 0.000 1.042 91 V CA -0.098 61.960 62.300 -0.403 0.000 0.928 91 V CB 0.742 32.293 31.823 -0.452 0.000 0.986 91 V HN 0.654 nan 8.190 nan 0.000 0.462 92 Y N 3.710 123.849 120.300 -0.269 0.000 2.328 92 Y HA 0.595 5.144 4.550 -0.001 0.000 0.336 92 Y C -0.486 175.378 175.900 -0.061 0.000 0.960 92 Y CA -0.560 57.506 58.100 -0.057 0.000 1.134 92 Y CB 1.404 39.927 38.460 0.104 0.000 1.166 92 Y HN 0.535 nan 8.280 nan 0.000 0.464 93 Y N 2.256 122.778 120.300 0.369 0.000 2.352 93 Y HA 0.494 5.043 4.550 -0.001 0.000 0.339 93 Y C 0.402 176.417 175.900 0.191 0.000 0.992 93 Y CA -1.249 57.029 58.100 0.296 0.000 1.100 93 Y CB 1.167 39.812 38.460 0.308 0.000 1.192 93 Y HN 0.716 nan 8.280 nan 0.000 0.458 94 c N 2.216 120.804 118.600 -0.020 0.000 2.382 94 c HA 0.748 5.317 4.570 -0.001 0.000 0.363 94 c C -0.496 173.447 174.090 -0.245 0.000 1.213 94 c CA -0.535 55.438 56.329 -0.595 0.000 2.363 94 c CB 1.308 43.108 42.510 -1.182 0.000 2.397 94 c HN 0.823 nan 8.230 nan 0.000 0.573 95 Q N 1.607 121.162 119.800 -0.408 0.000 2.295 95 Q HA 0.363 4.702 4.340 -0.001 0.000 0.268 95 Q C -1.644 174.064 176.000 -0.488 0.000 1.010 95 Q CA 0.066 55.586 55.803 -0.472 0.000 0.856 95 Q CB 2.278 30.717 28.738 -0.497 0.000 1.349 95 Q HN 1.030 nan 8.270 nan 0.000 0.412 96 Q N 2.300 121.804 119.800 -0.493 0.000 2.293 96 Q HA 0.464 4.804 4.340 -0.001 0.000 0.261 96 Q C -0.968 174.631 176.000 -0.668 0.000 0.960 96 Q CA -0.301 55.185 55.803 -0.527 0.000 0.882 96 Q CB 0.754 29.267 28.738 -0.375 0.000 1.275 96 Q HN 0.604 nan 8.270 nan 0.000 0.445 97 Y N 0.516 120.265 120.300 -0.919 0.000 2.698 97 Y HA 0.473 5.022 4.550 -0.001 0.000 0.261 97 Y C 1.102 176.639 175.900 -0.604 0.000 1.104 97 Y CA -0.443 56.736 58.100 -1.535 0.000 1.145 97 Y CB 0.004 37.164 38.460 -2.166 0.000 1.191 97 Y HN 0.655 nan 8.280 nan 0.000 0.564 98 S N 1.258 116.659 115.700 -0.498 0.000 2.357 98 S HA 0.059 4.528 4.470 -0.001 0.000 0.221 98 S C 0.184 174.711 174.600 -0.121 0.000 1.031 98 S CA 1.127 59.120 58.200 -0.344 0.000 0.982 98 S CB -0.269 62.790 63.200 -0.235 0.000 0.853 98 S HN 0.641 nan 8.310 nan 0.000 0.458 99 N N -0.885 117.766 118.700 -0.081 0.000 2.242 99 N HA 0.433 5.173 4.740 -0.001 0.000 0.292 99 N C -1.872 173.653 175.510 0.026 0.000 1.125 99 N CA -0.632 52.396 53.050 -0.036 0.000 0.783 99 N CB 0.841 39.332 38.487 0.007 0.000 1.558 99 N HN 0.100 nan 8.380 nan 0.000 0.472 100 Y N 0.940 121.304 120.300 0.107 0.000 2.411 100 Y HA 0.257 4.807 4.550 -0.001 0.000 0.333 100 Y C -1.566 174.378 175.900 0.074 0.000 1.186 100 Y CA -1.516 56.576 58.100 -0.013 0.000 1.381 100 Y CB -0.011 38.420 38.460 -0.048 0.000 1.273 100 Y HN 0.354 nan 8.280 nan 0.000 0.546 101 P HA 0.007 nan 4.420 nan 0.000 0.279 101 P C -0.838 176.573 177.300 0.184 0.000 1.239 101 P CA -0.550 62.754 63.100 0.340 0.000 0.789 101 P CB 0.649 32.629 31.700 0.466 0.000 0.933 102 W N 2.229 123.220 121.300 -0.514 0.000 2.193 102 W HA 0.221 4.881 4.660 -0.001 0.000 0.338 102 W C 0.901 177.305 176.519 -0.193 0.000 1.310 102 W CA 0.227 57.196 57.345 -0.627 0.000 1.243 102 W CB -0.562 28.096 29.460 -1.336 0.000 1.165 102 W HN 0.351 nan 8.180 nan 0.000 0.566 103 T N 0.016 114.567 114.554 -0.003 0.000 2.901 103 T HA 0.796 5.145 4.350 -0.001 0.000 0.293 103 T C -1.091 173.535 174.700 -0.124 0.000 1.084 103 T CA -0.867 61.288 62.100 0.091 0.000 1.008 103 T CB 1.895 70.833 68.868 0.117 0.000 1.170 103 T HN 0.040 nan 8.240 nan 0.000 0.509 104 F N -0.286 119.696 119.950 0.053 0.000 2.579 104 F HA 0.728 5.254 4.527 -0.001 0.000 0.324 104 F C 1.068 176.897 175.800 0.049 0.000 1.058 104 F CA -0.587 57.427 58.000 0.023 0.000 0.944 104 F CB 1.982 40.969 39.000 -0.021 0.000 1.245 104 F HN 1.021 nan 8.300 nan 0.000 0.477 105 G N -0.169 108.793 108.800 0.271 0.000 2.580 105 G HA2 0.407 4.367 3.960 -0.001 0.000 0.278 105 G HA3 0.407 4.367 3.960 -0.001 0.000 0.278 105 G C 0.856 175.955 174.900 0.332 0.000 1.212 105 G CA -0.285 44.951 45.100 0.227 0.000 0.939 105 G HN 0.924 nan 8.290 nan 0.000 0.513 106 G N -1.360 107.596 108.800 0.259 0.000 2.744 106 G HA2 0.463 4.423 3.960 -0.001 0.000 0.211 106 G HA3 0.463 4.423 3.960 -0.001 0.000 0.211 106 G C 1.031 176.116 174.900 0.308 0.000 1.143 106 G CA 0.954 46.213 45.100 0.266 0.000 0.788 106 G HN 1.937 nan 8.290 nan 0.000 0.534 107 G N -1.409 107.556 108.800 0.274 0.000 2.755 107 G HA2 0.012 3.972 3.960 -0.001 0.000 0.686 107 G HA3 0.012 3.972 3.960 -0.001 0.000 0.686 107 G C -0.443 174.475 174.900 0.030 0.000 1.427 107 G CA -0.301 44.809 45.100 0.017 0.000 0.873 107 G HN 0.583 nan 8.290 nan 0.000 0.580 108 T N 1.409 115.987 114.554 0.041 0.000 2.791 108 T HA 0.548 4.897 4.350 -0.001 0.000 0.288 108 T C 0.552 175.297 174.700 0.074 0.000 0.999 108 T CA -0.500 61.652 62.100 0.087 0.000 0.952 108 T CB 1.189 70.142 68.868 0.141 0.000 0.938 108 T HN 0.706 nan 8.240 nan 0.000 0.444 109 R N 4.078 124.600 120.500 0.037 0.000 2.202 109 R HA 0.426 4.765 4.340 -0.001 0.000 0.334 109 R C -0.693 175.647 176.300 0.066 0.000 1.036 109 R CA -0.566 55.552 56.100 0.030 0.000 0.878 109 R CB 0.271 30.571 30.300 0.000 0.000 1.067 109 R HN 0.571 nan 8.270 nan 0.000 0.457 110 L N 5.671 126.960 121.223 0.108 0.000 2.261 110 L HA 0.278 4.618 4.340 -0.001 0.000 0.289 110 L C -0.156 176.750 176.870 0.060 0.000 1.059 110 L CA -0.188 54.710 54.840 0.096 0.000 0.816 110 L CB 1.123 43.279 42.059 0.161 0.000 1.191 110 L HN 0.676 nan 8.230 nan 0.000 0.431 111 E N 2.875 123.098 120.200 0.037 0.000 2.235 111 E HA 0.460 4.809 4.350 -0.001 0.000 0.265 111 E C -0.811 175.800 176.600 0.019 0.000 0.940 111 E CA -1.133 55.282 56.400 0.025 0.000 0.819 111 E CB 2.602 32.313 29.700 0.019 0.000 1.206 111 E HN 0.263 nan 8.360 nan 0.000 0.409 112 I N 1.690 122.269 120.570 0.015 0.000 2.588 112 I HA 0.029 4.199 4.170 -0.001 0.000 0.283 112 I C 0.386 176.507 176.117 0.007 0.000 1.119 112 I CA 0.321 61.627 61.300 0.010 0.000 1.419 112 I CB 0.345 38.350 38.000 0.008 0.000 1.394 112 I HN 0.437 nan 8.210 nan 0.000 0.562 136 V N 2.710 122.439 119.914 -0.310 0.000 2.521 136 V HA 0.461 4.580 4.120 -0.001 0.000 0.286 136 V C 0.466 176.363 176.094 -0.330 0.000 1.034 136 V CA 0.339 62.376 62.300 -0.439 0.000 1.045 136 V CB 1.219 32.351 31.823 -1.152 0.000 0.974 136 V HN 0.795 nan 8.190 nan 0.000 0.480 137 Q N 4.044 123.773 119.800 -0.119 0.000 2.315 137 Q HA 0.613 4.952 4.340 -0.001 0.000 0.273 137 Q C -1.650 174.358 176.000 0.014 0.000 1.053 137 Q CA -0.682 55.097 55.803 -0.040 0.000 0.817 137 Q CB 2.443 31.168 28.738 -0.023 0.000 1.326 137 Q HN 0.654 nan 8.270 nan 0.000 0.423 138 L N 2.970 124.211 121.223 0.029 0.000 2.343 138 L HA 0.446 4.785 4.340 -0.001 0.000 0.278 138 L C -0.806 176.074 176.870 0.016 0.000 0.996 138 L CA -0.746 54.105 54.840 0.020 0.000 0.831 138 L CB 1.858 43.917 42.059 0.000 0.000 1.232 138 L HN 0.503 nan 8.230 nan 0.000 0.413 139 Q N 3.474 123.270 119.800 -0.005 0.000 2.368 139 Q HA 0.350 4.689 4.340 -0.001 0.000 0.263 139 Q C -1.073 174.925 176.000 -0.004 0.000 1.009 139 Q CA -0.271 55.533 55.803 0.001 0.000 0.818 139 Q CB 1.457 30.190 28.738 -0.008 0.000 1.239 139 Q HN 0.497 nan 8.270 nan 0.000 0.464 140 Q N 1.340 121.150 119.800 0.017 0.000 2.221 140 Q HA 0.506 4.846 4.340 -0.001 0.000 0.242 140 Q C -0.155 175.868 176.000 0.039 0.000 0.940 140 Q CA -0.659 55.166 55.803 0.037 0.000 0.896 140 Q CB 1.370 30.141 28.738 0.055 0.000 1.226 140 Q HN 0.865 nan 8.270 nan 0.000 0.463 141 S N -0.058 115.677 115.700 0.057 0.000 2.596 141 S HA 0.369 4.838 4.470 -0.001 0.000 0.260 141 S C 0.527 175.152 174.600 0.042 0.000 1.336 141 S CA -0.555 57.676 58.200 0.051 0.000 0.993 141 S CB 0.474 63.716 63.200 0.070 0.000 0.923 141 S HN 0.708 nan 8.310 nan 0.000 0.567 142 G N 0.312 109.133 108.800 0.034 0.000 2.588 142 G HA2 0.519 4.479 3.960 -0.001 0.000 0.278 142 G HA3 0.519 4.479 3.960 -0.001 0.000 0.278 142 G C -2.514 172.402 174.900 0.027 0.000 1.307 142 G CA -1.552 43.563 45.100 0.026 0.000 1.016 142 G HN 0.663 nan 8.290 nan 0.000 0.503 143 P HA 0.203 nan 4.420 nan 0.000 0.269 143 P C -0.766 176.548 177.300 0.024 0.000 1.215 143 P CA 0.113 63.228 63.100 0.025 0.000 0.780 143 P CB 1.106 32.819 31.700 0.021 0.000 0.898 144 E N 0.579 120.796 120.200 0.028 0.000 2.238 144 E HA 0.469 4.818 4.350 -0.001 0.000 0.267 144 E C -1.007 175.607 176.600 0.024 0.000 0.887 144 E CA -0.923 55.489 56.400 0.021 0.000 0.769 144 E CB 2.503 32.210 29.700 0.013 0.000 1.187 144 E HN 0.116 nan 8.360 nan 0.000 0.416 145 V N 2.710 122.634 119.914 0.017 0.000 2.462 145 V HA 0.316 4.436 4.120 -0.001 0.000 0.288 145 V C -0.008 176.092 176.094 0.011 0.000 1.020 145 V CA -0.766 61.545 62.300 0.017 0.000 0.857 145 V CB 1.442 33.275 31.823 0.016 0.000 1.013 145 V HN 0.540 nan 8.190 nan 0.000 0.431 146 V N 2.158 122.079 119.914 0.010 0.000 3.164 146 V HA 0.734 4.853 4.120 -0.001 0.000 0.313 146 V C -0.420 175.676 176.094 0.004 0.000 1.188 146 V CA -1.173 61.129 62.300 0.003 0.000 1.058 146 V CB 2.276 34.097 31.823 -0.004 0.000 1.110 146 V HN 0.636 nan 8.190 nan 0.000 0.453 147 K N 0.261 120.661 120.400 -0.000 0.000 2.087 147 K HA 0.516 4.836 4.320 -0.001 0.000 0.255 147 K C -0.087 176.512 176.600 -0.001 0.000 0.988 147 K CA -0.494 55.793 56.287 0.000 0.000 0.915 147 K CB 1.181 33.679 32.500 -0.003 0.000 1.043 147 K HN 0.840 nan 8.250 nan 0.000 0.457 148 T N 0.909 115.464 114.554 0.000 0.000 2.933 148 T HA 0.097 4.447 4.350 -0.001 0.000 0.306 148 T C 1.217 175.912 174.700 -0.008 0.000 1.045 148 T CA 1.577 63.676 62.100 -0.002 0.000 1.143 148 T CB 0.282 69.149 68.868 -0.000 0.000 1.003 148 T HN 0.890 nan 8.240 nan 0.000 0.540 149 G N 1.631 110.424 108.800 -0.012 0.000 2.258 149 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.233 149 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.233 149 G C 0.397 175.283 174.900 -0.024 0.000 1.006 149 G CA 0.111 45.200 45.100 -0.019 0.000 0.620 149 G HN 1.151 nan 8.290 nan 0.000 0.511 150 A N -0.029 122.778 122.820 -0.022 0.000 2.310 150 A HA 0.761 5.080 4.320 -0.001 0.000 0.260 150 A C 0.690 178.252 177.584 -0.038 0.000 1.112 150 A CA 1.189 53.209 52.037 -0.027 0.000 0.804 150 A CB 0.511 19.498 19.000 -0.021 0.000 1.081 150 A HN 1.145 nan 8.150 nan 0.000 0.499 151 S N -1.583 114.090 115.700 -0.045 0.000 2.566 151 S HA 0.651 5.121 4.470 -0.001 0.000 0.298 151 S C -0.443 174.120 174.600 -0.062 0.000 1.083 151 S CA -0.169 57.994 58.200 -0.062 0.000 0.978 151 S CB 1.607 64.766 63.200 -0.068 0.000 1.073 151 S HN 1.482 nan 8.310 nan 0.000 0.491 152 V N -0.004 119.860 119.914 -0.083 0.000 3.001 152 V HA 0.783 4.902 4.120 -0.001 0.000 0.314 152 V C -0.944 175.092 176.094 -0.098 0.000 1.099 152 V CA -0.932 61.320 62.300 -0.079 0.000 0.989 152 V CB 1.850 33.623 31.823 -0.082 0.000 1.040 152 V HN 0.824 nan 8.190 nan 0.000 0.434 153 K N 2.895 123.257 120.400 -0.063 0.000 2.502 153 K HA 0.673 4.992 4.320 -0.001 0.000 0.254 153 K C -1.542 175.070 176.600 0.019 0.000 0.947 153 K CA -0.694 55.568 56.287 -0.041 0.000 0.834 153 K CB 1.694 34.178 32.500 -0.027 0.000 1.112 153 K HN 0.853 nan 8.250 nan 0.000 0.427 154 I N 3.412 123.972 120.570 -0.016 0.000 2.359 154 I HA 0.176 4.345 4.170 -0.001 0.000 0.294 154 I C 0.291 176.517 176.117 0.182 0.000 0.987 154 I CA -0.611 60.718 61.300 0.049 0.000 1.225 154 I CB 1.866 39.853 38.000 -0.021 0.000 1.366 154 I HN 0.631 nan 8.210 nan 0.000 0.466 155 S N 4.771 120.584 115.700 0.188 0.000 2.617 155 S HA 0.551 5.020 4.470 -0.001 0.000 0.283 155 S C -0.589 174.042 174.600 0.052 0.000 1.189 155 S CA -0.692 57.525 58.200 0.028 0.000 1.036 155 S CB 1.867 65.075 63.200 0.013 0.000 1.014 155 S HN 0.769 nan 8.310 nan 0.000 0.522 156 c N 3.095 121.638 118.600 -0.096 0.000 2.789 156 c HA 0.650 5.219 4.570 -0.001 0.000 0.324 156 c C -0.686 173.321 174.090 -0.138 0.000 1.042 156 c CA -0.618 55.665 56.329 -0.076 0.000 1.396 156 c CB -0.375 42.052 42.510 -0.140 0.000 1.870 156 c HN 1.065 nan 8.230 nan 0.000 0.470 157 K N 4.299 124.628 120.400 -0.118 0.000 2.262 157 K HA 0.727 5.047 4.320 -0.001 0.000 0.282 157 K C -0.011 176.537 176.600 -0.086 0.000 1.066 157 K CA 0.121 56.325 56.287 -0.138 0.000 0.901 157 K CB 0.991 33.420 32.500 -0.119 0.000 1.089 157 K HN 0.803 nan 8.250 nan 0.000 0.476 158 A N 3.424 126.189 122.820 -0.091 0.000 2.304 158 A HA 0.682 5.001 4.320 -0.001 0.000 0.301 158 A C -0.734 176.758 177.584 -0.153 0.000 1.132 158 A CA -0.263 51.760 52.037 -0.025 0.000 0.819 158 A CB 0.527 19.607 19.000 0.134 0.000 1.094 158 A HN 0.940 nan 8.150 nan 0.000 0.492 159 S N -0.258 115.378 115.700 -0.106 0.000 2.570 159 S HA 0.701 5.170 4.470 -0.001 0.000 0.270 159 S C 0.307 174.874 174.600 -0.054 0.000 1.149 159 S CA 0.105 58.223 58.200 -0.135 0.000 0.837 159 S CB 1.086 64.233 63.200 -0.087 0.000 1.124 159 S HN 2.610 nan 8.310 nan 0.000 0.465 160 G N 0.137 108.899 108.800 -0.063 0.000 2.141 160 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.242 160 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.242 160 G C -0.305 174.654 174.900 0.099 0.000 0.982 160 G CA 1.017 46.118 45.100 0.002 0.000 0.662 160 G HN 2.169 nan 8.290 nan 0.000 0.527 161 Y N -2.540 117.715 120.300 -0.075 0.000 2.750 161 Y HA 0.760 5.310 4.550 -0.001 0.000 0.335 161 Y C -0.155 175.770 175.900 0.041 0.000 1.252 161 Y CA -1.015 57.057 58.100 -0.046 0.000 1.064 161 Y CB 0.620 38.978 38.460 -0.170 0.000 1.321 161 Y HN 0.523 nan 8.280 nan 0.000 0.451 162 S N 2.167 117.994 115.700 0.212 0.000 2.414 162 S HA 0.132 4.601 4.470 -0.001 0.000 0.290 162 S C 0.705 175.423 174.600 0.196 0.000 1.160 162 S CA -0.458 57.833 58.200 0.151 0.000 1.069 162 S CB -0.746 62.578 63.200 0.206 0.000 1.012 162 S HN 0.645 nan 8.310 nan 0.000 0.510 163 F N 5.074 124.884 119.950 -0.233 0.000 2.043 163 F HA -0.215 4.312 4.527 -0.001 0.000 0.297 163 F C 2.687 178.544 175.800 0.095 0.000 1.118 163 F CA 2.689 60.578 58.000 -0.186 0.000 1.202 163 F CB -1.086 37.784 39.000 -0.216 0.000 0.965 163 F HN 0.696 nan 8.300 nan 0.000 0.482 164 T N -2.350 112.224 114.554 0.033 0.000 3.098 164 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 164 T C 2.012 176.634 174.700 -0.130 0.000 1.145 164 T CA 0.782 62.814 62.100 -0.113 0.000 1.092 164 T CB -1.193 67.653 68.868 -0.037 0.000 0.908 164 T HN 0.361 nan 8.240 nan 0.000 0.526 165 G N -0.666 108.139 108.800 0.009 0.000 2.848 165 G HA2 0.324 4.283 3.960 -0.001 0.000 0.208 165 G HA3 0.324 4.283 3.960 -0.001 0.000 0.208 165 G C -0.240 174.377 174.900 -0.472 0.000 1.152 165 G CA -0.157 44.853 45.100 -0.150 0.000 0.789 165 G HN 0.578 nan 8.290 nan 0.000 0.531 166 Y N -2.089 118.110 120.300 -0.168 0.000 2.615 166 Y HA 0.598 5.148 4.550 -0.001 0.000 0.341 166 Y C -0.618 175.071 175.900 -0.351 0.000 1.089 166 Y CA -1.517 56.482 58.100 -0.168 0.000 1.049 166 Y CB 1.440 39.854 38.460 -0.077 0.000 1.296 166 Y HN -0.100 nan 8.280 nan 0.000 0.470 167 F N 2.180 122.106 119.950 -0.039 0.000 2.379 167 F HA 0.452 4.979 4.527 -0.001 0.000 0.332 167 F C -0.205 175.492 175.800 -0.171 0.000 1.096 167 F CA -0.659 57.240 58.000 -0.169 0.000 1.105 167 F CB 0.791 39.590 39.000 -0.336 0.000 1.189 167 F HN 0.047 nan 8.300 nan 0.000 0.515 168 I N 2.981 123.533 120.570 -0.031 0.000 2.355 168 I HA 0.248 4.418 4.170 -0.001 0.000 0.288 168 I C -0.621 175.324 176.117 -0.285 0.000 0.999 168 I CA -0.813 60.357 61.300 -0.215 0.000 1.163 168 I CB 0.770 38.614 38.000 -0.261 0.000 1.316 168 I HN 0.566 nan 8.210 nan 0.000 0.454 169 N N 5.486 123.986 118.700 -0.333 0.000 2.476 169 N HA 0.552 5.291 4.740 -0.001 0.000 0.275 169 N C -1.321 173.786 175.510 -0.672 0.000 1.190 169 N CA -0.242 52.642 53.050 -0.277 0.000 0.977 169 N CB 1.055 39.574 38.487 0.053 0.000 1.200 169 N HN 0.364 nan 8.380 nan 0.000 0.515 170 W N -0.091 120.945 121.300 -0.439 0.000 2.915 170 W HA 0.655 5.314 4.660 -0.001 0.000 0.337 170 W C -1.209 175.163 176.519 -0.245 0.000 1.102 170 W CA -0.659 56.492 57.345 -0.324 0.000 1.224 170 W CB 1.315 30.566 29.460 -0.348 0.000 1.416 170 W HN 0.005 nan 8.180 nan 0.000 0.503 171 V N 2.774 122.765 119.914 0.128 0.000 2.686 171 V HA 0.405 4.525 4.120 -0.001 0.000 0.306 171 V C -0.510 175.661 176.094 0.128 0.000 1.065 171 V CA -1.527 60.817 62.300 0.074 0.000 0.894 171 V CB 1.888 33.697 31.823 -0.022 0.000 1.004 171 V HN 0.436 nan 8.190 nan 0.000 0.424 172 K N 3.286 123.669 120.400 -0.028 0.000 2.159 172 K HA 0.679 4.999 4.320 -0.001 0.000 0.266 172 K C -0.967 175.551 176.600 -0.137 0.000 0.975 172 K CA -0.741 55.423 56.287 -0.203 0.000 0.865 172 K CB 1.212 33.604 32.500 -0.180 0.000 1.087 172 K HN 0.494 nan 8.250 nan 0.000 0.446 173 K N 2.755 123.061 120.400 -0.158 0.000 2.541 173 K HA 0.346 4.665 4.320 -0.001 0.000 0.250 173 K C -1.797 174.758 176.600 -0.076 0.000 0.950 173 K CA -0.549 55.688 56.287 -0.083 0.000 0.805 173 K CB 1.258 33.769 32.500 0.019 0.000 1.166 173 K HN 0.696 nan 8.250 nan 0.000 0.430 174 N N 0.427 119.099 118.700 -0.046 0.000 2.335 174 N HA 0.321 5.061 4.740 -0.001 0.000 0.304 174 N C -1.397 174.119 175.510 0.011 0.000 1.135 174 N CA -0.699 52.341 53.050 -0.016 0.000 0.817 174 N CB 1.801 40.287 38.487 -0.001 0.000 1.294 174 N HN 0.450 nan 8.380 nan 0.000 0.497 175 S N 0.665 116.377 115.700 0.020 0.000 2.596 175 S HA 0.268 4.738 4.470 -0.001 0.000 0.298 175 S C 1.231 175.856 174.600 0.041 0.000 1.255 175 S CA 1.056 59.276 58.200 0.033 0.000 1.083 175 S CB -0.800 62.418 63.200 0.029 0.000 0.837 175 S HN 0.841 nan 8.310 nan 0.000 0.499 176 G N 3.967 112.800 108.800 0.055 0.000 2.143 176 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.248 176 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.248 176 G C -0.125 174.818 174.900 0.071 0.000 0.991 176 G CA 0.470 45.608 45.100 0.063 0.000 0.689 176 G HN 0.703 nan 8.290 nan 0.000 0.522 177 K N 0.036 120.478 120.400 0.071 0.000 2.395 177 K HA 0.626 4.945 4.320 -0.001 0.000 0.247 177 K C 0.419 177.062 176.600 0.071 0.000 0.973 177 K CA -0.169 56.160 56.287 0.070 0.000 0.828 177 K CB 1.801 34.331 32.500 0.051 0.000 1.272 177 K HN 0.427 nan 8.250 nan 0.000 0.439 178 S N 1.391 117.141 115.700 0.083 0.000 2.549 178 S HA 0.239 4.709 4.470 -0.001 0.000 0.279 178 S C -2.376 172.183 174.600 -0.068 0.000 1.321 178 S CA -1.060 57.176 58.200 0.060 0.000 1.054 178 S CB 0.184 63.469 63.200 0.142 0.000 0.899 178 S HN 0.227 nan 8.310 nan 0.000 0.497 179 P HA 0.126 nan 4.420 nan 0.000 0.265 179 P C -0.644 176.555 177.300 -0.168 0.000 1.187 179 P CA 0.115 62.911 63.100 -0.507 0.000 0.766 179 P CB 0.220 31.112 31.700 -1.346 0.000 0.820 180 E N 1.476 121.673 120.200 -0.004 0.000 2.158 180 E HA 0.168 4.518 4.350 -0.001 0.000 0.271 180 E C -1.030 175.750 176.600 0.300 0.000 0.911 180 E CA -0.688 55.870 56.400 0.263 0.000 0.767 180 E CB 1.100 31.010 29.700 0.350 0.000 1.120 180 E HN 0.431 nan 8.360 nan 0.000 0.405 181 W N 5.137 126.621 121.300 0.308 0.000 2.446 181 W HA 0.175 4.835 4.660 -0.001 0.000 0.316 181 W C 0.109 176.698 176.519 0.117 0.000 1.376 181 W CA -0.068 57.425 57.345 0.247 0.000 1.300 181 W CB 0.268 29.929 29.460 0.334 0.000 1.351 181 W HN 0.657 nan 8.180 nan 0.000 0.530 182 I N 5.132 125.424 120.570 -0.463 0.000 2.406 182 I HA 0.179 4.348 4.170 -0.001 0.000 0.249 182 I C 1.588 177.311 176.117 -0.656 0.000 1.122 182 I CA 1.292 62.231 61.300 -0.603 0.000 1.431 182 I CB -0.614 37.100 38.000 -0.476 0.000 1.087 182 I HN 0.615 nan 8.210 nan 0.000 0.424 183 G N -0.435 107.546 108.800 -1.366 0.000 2.343 183 G HA2 0.205 4.164 3.960 -0.001 0.000 0.289 183 G HA3 0.205 4.164 3.960 -0.001 0.000 0.289 183 G C -1.460 172.870 174.900 -0.948 0.000 1.295 183 G CA -0.587 43.519 45.100 -1.657 0.000 0.869 183 G HN 0.386 nan 8.290 nan 0.000 0.522 184 H N -1.805 117.051 119.070 -0.357 0.000 3.008 184 H HA 0.797 5.353 4.556 -0.001 0.000 0.354 184 H C -1.456 173.868 175.328 -0.007 0.000 1.252 184 H CA -1.039 54.891 56.048 -0.196 0.000 1.117 184 H CB 2.629 32.379 29.762 -0.020 0.000 1.857 184 H HN 0.718 nan 8.280 nan 0.000 0.547 185 I N 1.524 122.229 120.570 0.225 0.000 2.530 185 I HA 0.239 4.409 4.170 -0.001 0.000 0.297 185 I C -0.131 176.096 176.117 0.182 0.000 1.011 185 I CA -0.637 60.813 61.300 0.249 0.000 1.107 185 I CB 1.957 40.087 38.000 0.218 0.000 1.285 185 I HN 0.676 nan 8.210 nan 0.000 0.436 186 S N 4.064 119.824 115.700 0.099 0.000 2.505 186 S HA 0.155 4.624 4.470 -0.001 0.000 0.276 186 S C 0.976 175.441 174.600 -0.226 0.000 1.274 186 S CA -0.251 57.744 58.200 -0.342 0.000 1.053 186 S CB 1.075 64.150 63.200 -0.209 0.000 0.919 186 S HN 0.753 nan 8.310 nan 0.000 0.490 187 S N 3.873 119.340 115.700 -0.389 0.000 2.423 187 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 187 S C 2.035 176.500 174.600 -0.226 0.000 1.014 187 S CA 1.195 59.165 58.200 -0.383 0.000 0.965 187 S CB -0.328 62.358 63.200 -0.857 0.000 0.785 187 S HN 0.781 nan 8.310 nan 0.000 0.495 188 S N 0.244 115.788 115.700 -0.261 0.000 2.336 188 S HA 0.012 4.482 4.470 -0.001 0.000 0.216 188 S C 1.495 175.920 174.600 -0.291 0.000 1.032 188 S CA 0.707 58.728 58.200 -0.299 0.000 0.973 188 S CB -0.361 62.565 63.200 -0.456 0.000 0.888 188 S HN 0.584 nan 8.310 nan 0.000 0.455 189 Y N 1.286 121.540 120.300 -0.077 0.000 2.544 189 Y HA 0.452 5.001 4.550 -0.001 0.000 0.286 189 Y C 1.661 177.572 175.900 0.017 0.000 1.141 189 Y CA 0.250 58.339 58.100 -0.018 0.000 1.299 189 Y CB -0.272 38.182 38.460 -0.010 0.000 1.030 189 Y HN 0.391 nan 8.280 nan 0.000 0.543 190 A N 0.743 123.642 122.820 0.131 0.000 2.798 190 A HA -0.248 4.072 4.320 -0.001 0.000 0.282 190 A C 0.715 178.397 177.584 0.163 0.000 1.464 190 A CA 1.228 53.348 52.037 0.139 0.000 0.844 190 A CB -2.425 16.651 19.000 0.128 0.000 1.006 190 A HN 0.445 nan 8.150 nan 0.000 0.577 191 T N -2.060 112.600 114.554 0.176 0.000 2.895 191 T HA 0.765 5.115 4.350 -0.001 0.000 0.283 191 T C -0.125 174.673 174.700 0.164 0.000 1.014 191 T CA 0.067 62.262 62.100 0.158 0.000 1.037 191 T CB 1.942 70.890 68.868 0.133 0.000 1.006 191 T HN 0.814 nan 8.240 nan 0.000 0.468 192 S N 1.074 116.841 115.700 0.112 0.000 2.607 192 S HA 0.738 5.208 4.470 -0.001 0.000 0.303 192 S C -0.475 174.026 174.600 -0.165 0.000 1.086 192 S CA -0.893 57.301 58.200 -0.010 0.000 0.995 192 S CB 1.817 64.907 63.200 -0.184 0.000 1.084 192 S HN 0.867 nan 8.310 nan 0.000 0.507 193 T N 2.398 116.776 114.554 -0.293 0.000 2.812 193 T HA 0.552 4.902 4.350 -0.001 0.000 0.282 193 T C -1.431 172.920 174.700 -0.581 0.000 0.990 193 T CA -0.268 61.605 62.100 -0.379 0.000 0.960 193 T CB 0.309 68.860 68.868 -0.528 0.000 0.948 193 T HN 0.442 nan 8.240 nan 0.000 0.438 194 Y N 1.761 121.923 120.300 -0.230 0.000 2.446 194 Y HA 0.435 4.984 4.550 -0.001 0.000 0.338 194 Y C 0.689 176.523 175.900 -0.109 0.000 1.055 194 Y CA -1.267 56.683 58.100 -0.250 0.000 1.101 194 Y CB 1.087 39.413 38.460 -0.224 0.000 1.221 194 Y HN 0.472 nan 8.280 nan 0.000 0.460 195 N N 1.891 120.646 118.700 0.092 0.000 2.468 195 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 195 N C 0.931 176.584 175.510 0.238 0.000 1.199 195 N CA 0.803 54.034 53.050 0.302 0.000 0.928 195 N CB 1.448 40.212 38.487 0.460 0.000 1.059 195 N HN 0.967 nan 8.380 nan 0.000 0.467 196 Q N 4.180 124.077 119.800 0.163 0.000 2.234 196 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 196 Q C 1.848 177.853 176.000 0.008 0.000 0.980 196 Q CA 1.836 57.681 55.803 0.071 0.000 0.869 196 Q CB -0.613 28.158 28.738 0.055 0.000 0.912 196 Q HN 0.828 nan 8.270 nan 0.000 0.436 197 K N -1.510 118.893 120.400 0.005 0.000 2.211 197 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 197 K C 0.513 176.861 176.600 -0.419 0.000 1.047 197 K CA 1.407 57.565 56.287 -0.215 0.000 0.935 197 K CB -0.070 32.262 32.500 -0.280 0.000 0.728 197 K HN 0.589 nan 8.250 nan 0.000 0.452 198 F N -0.358 119.584 119.950 -0.014 0.000 2.661 198 F HA 0.172 4.699 4.527 -0.001 0.000 0.306 198 F C 1.500 177.181 175.800 -0.197 0.000 1.094 198 F CA -0.361 57.602 58.000 -0.063 0.000 1.254 198 F CB 0.499 39.492 39.000 -0.011 0.000 1.040 198 F HN -0.169 nan 8.300 nan 0.000 0.562 199 K N 1.282 121.625 120.400 -0.096 0.000 2.103 199 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 199 K C 1.000 177.368 176.600 -0.385 0.000 1.048 199 K CA 1.845 57.932 56.287 -0.333 0.000 0.930 199 K CB -0.392 31.988 32.500 -0.200 0.000 0.716 199 K HN 0.286 nan 8.250 nan 0.000 0.444 200 N N -0.694 117.869 118.700 -0.229 0.000 2.270 200 N HA -0.016 4.723 4.740 -0.001 0.000 0.198 200 N C 0.765 176.177 175.510 -0.164 0.000 1.117 200 N CA -0.033 52.898 53.050 -0.198 0.000 0.845 200 N CB 0.319 38.721 38.487 -0.141 0.000 0.980 200 N HN 0.027 nan 8.380 nan 0.000 0.486 201 K N 0.951 121.267 120.400 -0.140 0.000 2.306 201 K HA 0.292 4.612 4.320 -0.001 0.000 0.200 201 K C -0.088 176.444 176.600 -0.115 0.000 1.083 201 K CA 0.392 56.640 56.287 -0.065 0.000 0.959 201 K CB 0.501 33.050 32.500 0.081 0.000 0.994 201 K HN 0.005 nan 8.250 nan 0.000 0.492 202 A N -0.071 122.633 122.820 -0.194 0.000 2.380 202 A HA 0.846 5.165 4.320 -0.001 0.000 0.315 202 A C -1.372 175.950 177.584 -0.436 0.000 1.101 202 A CA -0.440 51.436 52.037 -0.269 0.000 0.771 202 A CB 1.775 20.647 19.000 -0.213 0.000 1.287 202 A HN 0.250 nan 8.150 nan 0.000 0.436 203 A N 1.243 123.861 122.820 -0.336 0.000 2.402 203 A HA 0.700 5.019 4.320 -0.001 0.000 0.291 203 A C -0.946 176.612 177.584 -0.044 0.000 1.051 203 A CA -0.404 51.485 52.037 -0.246 0.000 0.716 203 A CB 0.444 19.345 19.000 -0.166 0.000 1.223 203 A HN 0.681 nan 8.150 nan 0.000 0.425 204 F N 1.718 121.738 119.950 0.118 0.000 2.397 204 F HA 0.702 5.228 4.527 -0.001 0.000 0.331 204 F C 1.123 176.999 175.800 0.126 0.000 1.090 204 F CA -0.144 57.891 58.000 0.058 0.000 1.065 204 F CB 2.456 41.492 39.000 0.060 0.000 1.184 204 F HN 0.659 nan 8.300 nan 0.000 0.499 205 T N -0.972 113.821 114.554 0.398 0.000 2.792 205 T HA 0.726 5.075 4.350 -0.001 0.000 0.303 205 T C -0.931 174.030 174.700 0.434 0.000 1.310 205 T CA -0.924 61.377 62.100 0.336 0.000 1.007 205 T CB 1.584 70.588 68.868 0.227 0.000 1.335 205 T HN 0.629 nan 8.240 nan 0.000 0.504 206 V N -1.940 118.201 119.914 0.378 0.000 3.130 206 V HA 0.893 5.012 4.120 -0.001 0.000 0.310 206 V C -1.759 174.553 176.094 0.364 0.000 1.158 206 V CA -0.869 61.684 62.300 0.421 0.000 1.029 206 V CB 2.153 34.218 31.823 0.403 0.000 1.057 206 V HN 1.079 nan 8.190 nan 0.000 0.436 207 D N 0.872 121.463 120.400 0.319 0.000 2.389 207 D HA 0.368 5.008 4.640 -0.001 0.000 0.256 207 D C 0.827 177.126 176.300 -0.001 0.000 1.239 207 D CA -0.058 54.051 54.000 0.182 0.000 0.925 207 D CB 2.038 42.987 40.800 0.250 0.000 1.145 207 D HN 0.656 nan 8.370 nan 0.000 0.542 208 T N 0.901 115.501 114.554 0.076 0.000 2.803 208 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 208 T C 1.870 176.497 174.700 -0.121 0.000 1.052 208 T CA 2.026 64.150 62.100 0.040 0.000 1.136 208 T CB 0.082 69.031 68.868 0.135 0.000 0.864 208 T HN 0.526 nan 8.240 nan 0.000 0.467 209 S N 1.328 116.981 115.700 -0.078 0.000 2.428 209 S HA -0.047 4.423 4.470 -0.001 0.000 0.230 209 S C 1.972 176.492 174.600 -0.133 0.000 1.014 209 S CA 1.173 59.323 58.200 -0.083 0.000 0.957 209 S CB -0.277 62.900 63.200 -0.039 0.000 0.784 209 S HN 0.536 nan 8.310 nan 0.000 0.499 210 S N -0.127 115.469 115.700 -0.173 0.000 2.554 210 S HA 0.358 4.827 4.470 -0.001 0.000 0.226 210 S C 0.454 174.824 174.600 -0.383 0.000 0.980 210 S CA 0.127 58.209 58.200 -0.197 0.000 0.939 210 S CB -0.352 62.792 63.200 -0.092 0.000 0.832 210 S HN 0.419 nan 8.310 nan 0.000 0.486 211 S N 1.135 116.430 115.700 -0.676 0.000 3.559 211 S HA -0.127 4.343 4.470 -0.001 0.000 0.369 211 S C -0.104 173.824 174.600 -1.119 0.000 0.987 211 S CA 1.012 58.395 58.200 -1.363 0.000 1.187 211 S CB -2.090 60.639 63.200 -0.784 0.000 0.914 211 S HN 0.782 nan 8.310 nan 0.000 0.480 212 T N 1.312 115.386 114.554 -0.801 0.000 2.848 212 T HA 0.704 5.053 4.350 -0.001 0.000 0.285 212 T C 0.007 174.535 174.700 -0.287 0.000 0.995 212 T CA 0.058 61.883 62.100 -0.457 0.000 0.970 212 T CB 1.869 70.465 68.868 -0.453 0.000 0.976 212 T HN 0.541 nan 8.240 nan 0.000 0.441 213 A N 2.890 125.608 122.820 -0.170 0.000 2.325 213 A HA 0.935 5.254 4.320 -0.001 0.000 0.333 213 A C -1.189 176.300 177.584 -0.158 0.000 1.155 213 A CA -0.584 51.484 52.037 0.052 0.000 0.814 213 A CB 0.525 19.671 19.000 0.243 0.000 1.206 213 A HN 0.710 nan 8.150 nan 0.000 0.482 214 F N 0.212 120.372 119.950 0.350 0.000 2.576 214 F HA 0.660 5.186 4.527 -0.001 0.000 0.313 214 F C -0.018 175.725 175.800 -0.095 0.000 1.078 214 F CA -0.502 57.598 58.000 0.167 0.000 0.921 214 F CB 2.439 41.482 39.000 0.071 0.000 1.232 214 F HN 0.555 nan 8.300 nan 0.000 0.459 215 M N 3.245 122.627 119.600 -0.363 0.000 2.197 215 M HA 0.400 4.880 4.480 -0.001 0.000 0.301 215 M C -1.548 174.561 176.300 -0.318 0.000 0.987 215 M CA -0.352 54.601 55.300 -0.578 0.000 0.921 215 M CB 1.754 33.442 32.600 -1.520 0.000 1.569 215 M HN 0.763 nan 8.290 nan 0.000 0.431 216 Q N 4.572 124.261 119.800 -0.184 0.000 2.241 216 Q HA 0.629 4.968 4.340 -0.001 0.000 0.254 216 Q C -1.885 173.992 176.000 -0.205 0.000 0.917 216 Q CA -0.615 55.087 55.803 -0.168 0.000 0.919 216 Q CB 1.425 30.093 28.738 -0.117 0.000 1.237 216 Q HN 0.818 nan 8.270 nan 0.000 0.434 217 L N 3.703 124.803 121.223 -0.204 0.000 2.333 217 L HA 0.522 4.862 4.340 -0.001 0.000 0.280 217 L C -0.675 176.119 176.870 -0.126 0.000 1.004 217 L CA -0.652 54.078 54.840 -0.185 0.000 0.820 217 L CB 1.828 43.742 42.059 -0.242 0.000 1.247 217 L HN 0.702 nan 8.230 nan 0.000 0.416 218 N N 0.020 118.657 118.700 -0.104 0.000 2.432 218 N HA 0.373 5.113 4.740 -0.001 0.000 0.292 218 N C -0.468 175.005 175.510 -0.061 0.000 1.193 218 N CA -0.817 52.183 53.050 -0.084 0.000 0.878 218 N CB 1.600 40.031 38.487 -0.094 0.000 1.252 218 N HN 0.539 nan 8.380 nan 0.000 0.520 219 S N 0.271 115.940 115.700 -0.052 0.000 3.336 219 S HA -0.182 4.287 4.470 -0.001 0.000 0.362 219 S C -0.079 174.505 174.600 -0.027 0.000 0.941 219 S CA 0.165 58.341 58.200 -0.039 0.000 1.297 219 S CB -1.563 61.612 63.200 -0.042 0.000 0.915 219 S HN 0.342 nan 8.310 nan 0.000 0.527 220 L N 1.522 122.732 121.223 -0.022 0.000 2.456 220 L HA 0.403 4.743 4.340 -0.001 0.000 0.272 220 L C 1.189 178.062 176.870 0.005 0.000 1.189 220 L CA 0.217 55.054 54.840 -0.004 0.000 0.846 220 L CB 0.574 42.629 42.059 -0.005 0.000 1.111 220 L HN 0.603 nan 8.230 nan 0.000 0.475 221 T N -2.804 111.761 114.554 0.020 0.000 2.864 221 T HA 0.253 4.602 4.350 -0.001 0.000 0.289 221 T C 0.900 175.622 174.700 0.036 0.000 1.082 221 T CA -0.135 61.977 62.100 0.020 0.000 1.009 221 T CB 1.480 70.356 68.868 0.014 0.000 1.234 221 T HN 0.548 nan 8.240 nan 0.000 0.526 222 S N -0.279 115.439 115.700 0.031 0.000 2.419 222 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 222 S C 1.431 176.060 174.600 0.049 0.000 1.016 222 S CA 1.064 59.287 58.200 0.037 0.000 0.974 222 S CB -0.808 62.408 63.200 0.027 0.000 0.786 222 S HN 0.794 nan 8.310 nan 0.000 0.492 223 E N 1.175 121.404 120.200 0.048 0.000 2.338 223 E HA -0.088 4.262 4.350 -0.001 0.000 0.197 223 E C 0.930 177.590 176.600 0.101 0.000 1.007 223 E CA 0.920 57.355 56.400 0.059 0.000 0.849 223 E CB -0.109 29.615 29.700 0.040 0.000 0.774 223 E HN 0.595 nan 8.360 nan 0.000 0.506 224 D N 0.450 120.923 120.400 0.122 0.000 2.347 224 D HA 0.001 4.641 4.640 -0.001 0.000 0.213 224 D C 0.103 176.547 176.300 0.240 0.000 0.985 224 D CA 0.318 54.445 54.000 0.211 0.000 0.879 224 D CB 0.204 41.105 40.800 0.168 0.000 0.919 224 D HN -0.088 nan 8.370 nan 0.000 0.526 225 S N 0.712 116.497 115.700 0.141 0.000 2.509 225 S HA 0.420 4.890 4.470 -0.001 0.000 0.287 225 S C 0.333 174.972 174.600 0.064 0.000 1.248 225 S CA -0.217 58.051 58.200 0.114 0.000 1.089 225 S CB 0.893 64.134 63.200 0.069 0.000 0.900 225 S HN 0.363 nan 8.310 nan 0.000 0.496 226 A N 3.547 126.388 122.820 0.034 0.000 2.456 226 A HA 0.543 4.862 4.320 -0.001 0.000 0.294 226 A C -2.018 175.456 177.584 -0.184 0.000 1.057 226 A CA -0.977 50.977 52.037 -0.138 0.000 0.623 226 A CB 0.583 19.380 19.000 -0.338 0.000 1.338 226 A HN 0.556 nan 8.150 nan 0.000 0.464 227 D N 0.155 120.408 120.400 -0.244 0.000 2.177 227 D HA 0.600 5.239 4.640 -0.001 0.000 0.247 227 D C -1.448 174.616 176.300 -0.393 0.000 1.063 227 D CA 0.783 54.654 54.000 -0.214 0.000 0.867 227 D CB 0.980 41.700 40.800 -0.132 0.000 1.168 227 D HN 0.360 nan 8.370 nan 0.000 0.445 228 Y N 0.975 121.193 120.300 -0.136 0.000 2.376 228 Y HA 0.357 4.907 4.550 -0.001 0.000 0.340 228 Y C -0.552 175.285 175.900 -0.105 0.000 0.965 228 Y CA -0.877 57.223 58.100 -0.000 0.000 1.078 228 Y CB 1.362 39.866 38.460 0.073 0.000 1.193 228 Y HN 0.235 nan 8.280 nan 0.000 0.452 229 Y N 1.583 122.046 120.300 0.272 0.000 2.409 229 Y HA 0.517 5.067 4.550 -0.001 0.000 0.343 229 Y C 0.081 175.907 175.900 -0.123 0.000 0.973 229 Y CA -1.480 56.698 58.100 0.130 0.000 1.064 229 Y CB 1.349 39.934 38.460 0.208 0.000 1.207 229 Y HN 0.741 nan 8.280 nan 0.000 0.452 230 c N 1.420 119.834 118.600 -0.311 0.000 2.405 230 c HA 0.952 5.521 4.570 -0.001 0.000 0.365 230 c C -0.361 173.381 174.090 -0.580 0.000 1.233 230 c CA -0.971 54.783 56.329 -0.960 0.000 2.230 230 c CB 0.001 41.653 42.510 -1.431 0.000 2.443 230 c HN 0.579 nan 8.230 nan 0.000 0.556 231 V N 3.271 122.776 119.914 -0.681 0.000 2.711 231 V HA 0.517 4.637 4.120 -0.001 0.000 0.304 231 V C -0.023 175.820 176.094 -0.419 0.000 1.097 231 V CA -0.550 61.362 62.300 -0.647 0.000 0.906 231 V CB 1.290 32.442 31.823 -1.119 0.000 1.015 231 V HN 1.045 nan 8.190 nan 0.000 0.427 232 R N 2.389 122.721 120.500 -0.279 0.000 2.582 232 R HA 0.687 5.027 4.340 -0.001 0.000 0.271 232 R C 0.058 176.295 176.300 -0.105 0.000 1.078 232 R CA 0.336 56.328 56.100 -0.179 0.000 1.127 232 R CB 1.220 31.368 30.300 -0.252 0.000 1.038 232 R HN 1.041 nan 8.270 nan 0.000 0.500 233 S N 0.973 116.691 115.700 0.030 0.000 2.596 233 S HA 0.734 5.203 4.470 -0.001 0.000 0.270 233 S C -0.470 174.316 174.600 0.310 0.000 1.155 233 S CA -0.475 57.769 58.200 0.073 0.000 0.827 233 S CB 2.033 65.224 63.200 -0.016 0.000 1.130 233 S HN 0.734 nan 8.310 nan 0.000 0.467 234 G N 0.609 109.555 108.800 0.244 0.000 3.259 234 G HA2 0.673 4.633 3.960 -0.001 0.000 0.178 234 G HA3 0.673 4.633 3.960 -0.001 0.000 0.178 234 G C -1.256 173.781 174.900 0.229 0.000 1.129 234 G CA -0.998 44.234 45.100 0.219 0.000 0.816 234 G HN 0.805 nan 8.290 nan 0.000 0.634 235 N N -1.785 116.968 118.700 0.089 0.000 2.457 235 N HA 0.568 5.308 4.740 -0.001 0.000 0.290 235 N C -0.548 175.024 175.510 0.103 0.000 1.232 235 N CA -0.628 52.415 53.050 -0.011 0.000 0.852 235 N CB 1.614 39.872 38.487 -0.382 0.000 1.313 235 N HN 0.512 nan 8.380 nan 0.000 0.522 236 Y N -0.986 119.422 120.300 0.179 0.000 2.850 236 Y HA -0.432 4.117 4.550 -0.001 0.000 0.469 236 Y C 2.481 178.522 175.900 0.235 0.000 1.165 236 Y CA 1.496 59.671 58.100 0.125 0.000 2.638 236 Y CB -1.706 36.796 38.460 0.070 0.000 1.196 236 Y HN 0.717 nan 8.280 nan 0.000 0.625 237 E N 1.057 121.483 120.200 0.376 0.000 2.204 237 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 237 E C 1.231 178.124 176.600 0.487 0.000 0.990 237 E CA 1.713 58.328 56.400 0.358 0.000 0.821 237 E CB -0.676 29.138 29.700 0.190 0.000 0.750 237 E HN 0.689 nan 8.360 nan 0.000 0.477 238 E N -1.160 119.239 120.200 0.332 0.000 2.370 238 E HA 0.126 4.475 4.350 -0.001 0.000 0.194 238 E C 0.797 177.475 176.600 0.130 0.000 1.057 238 E CA -0.426 56.096 56.400 0.203 0.000 1.011 238 E CB -0.105 29.735 29.700 0.234 0.000 1.132 238 E HN 0.619 nan 8.360 nan 0.000 0.450 239 Y N 1.909 122.207 120.300 -0.004 0.000 2.274 239 Y HA -0.076 4.474 4.550 -0.001 0.000 0.290 239 Y C 1.095 176.688 175.900 -0.512 0.000 1.145 239 Y CA 0.418 58.438 58.100 -0.133 0.000 1.203 239 Y CB -0.126 38.360 38.460 0.043 0.000 0.984 239 Y HN 0.023 nan 8.280 nan 0.000 0.533 240 A N 0.579 122.842 122.820 -0.928 0.000 2.366 240 A HA 0.296 4.615 4.320 -0.001 0.000 0.249 240 A C 0.248 177.461 177.584 -0.618 0.000 1.084 240 A CA -0.525 50.730 52.037 -1.305 0.000 0.794 240 A CB -0.062 18.096 19.000 -1.403 0.000 1.034 240 A HN 0.347 nan 8.150 nan 0.000 0.491 241 M N 1.526 120.839 119.600 -0.478 0.000 2.269 241 M HA 0.057 4.536 4.480 -0.001 0.000 0.350 241 M C 0.309 176.585 176.300 -0.040 0.000 1.429 241 M CA 0.117 55.299 55.300 -0.196 0.000 1.063 241 M CB 0.374 32.848 32.600 -0.210 0.000 1.841 241 M HN 0.933 nan 8.290 nan 0.000 0.455 242 D N 2.020 122.367 120.400 -0.088 0.000 3.161 242 D HA 0.011 4.651 4.640 -0.001 0.000 0.287 242 D C -0.443 175.771 176.300 -0.143 0.000 1.343 242 D CA 0.664 54.580 54.000 -0.140 0.000 1.070 242 D CB -0.150 40.488 40.800 -0.271 0.000 1.188 242 D HN 0.442 nan 8.370 nan 0.000 0.409 243 Y N -0.307 119.981 120.300 -0.021 0.000 2.326 243 Y HA 0.420 4.970 4.550 -0.001 0.000 0.337 243 Y C -0.394 175.520 175.900 0.023 0.000 1.023 243 Y CA -1.042 57.084 58.100 0.044 0.000 1.143 243 Y CB 0.917 39.334 38.460 -0.071 0.000 1.183 243 Y HN -0.039 nan 8.280 nan 0.000 0.485 244 W N 1.770 123.102 121.300 0.054 0.000 2.496 244 W HA 0.601 5.261 4.660 -0.001 0.000 0.327 244 W C 0.615 177.173 176.519 0.066 0.000 1.086 244 W CA -1.023 56.329 57.345 0.011 0.000 1.222 244 W CB 0.958 30.380 29.460 -0.063 0.000 1.304 244 W HN 0.684 nan 8.180 nan 0.000 0.547 245 G N 1.537 110.489 108.800 0.253 0.000 2.683 245 G HA2 0.082 4.042 3.960 -0.001 0.000 0.260 245 G HA3 0.082 4.042 3.960 -0.001 0.000 0.260 245 G C 0.757 175.850 174.900 0.321 0.000 1.238 245 G CA -0.335 44.885 45.100 0.200 0.000 0.934 245 G HN 0.577 nan 8.290 nan 0.000 0.534 246 Q N -0.282 119.633 119.800 0.192 0.000 2.389 246 Q HA 0.254 4.594 4.340 -0.001 0.000 0.204 246 Q C 0.832 176.899 176.000 0.112 0.000 0.944 246 Q CA 1.103 57.012 55.803 0.176 0.000 0.908 246 Q CB -0.128 28.666 28.738 0.093 0.000 1.002 246 Q HN 1.820 nan 8.270 nan 0.000 0.493 247 G N 0.121 108.887 108.800 -0.058 0.000 2.650 247 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 247 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 247 G C -0.976 173.790 174.900 -0.222 0.000 1.205 247 G CA -0.293 44.495 45.100 -0.521 0.000 0.781 247 G HN 0.186 nan 8.290 nan 0.000 0.648 248 T N 0.760 115.201 114.554 -0.189 0.000 2.879 248 T HA 0.620 4.970 4.350 -0.001 0.000 0.290 248 T C 0.225 174.936 174.700 0.017 0.000 0.993 248 T CA 0.223 62.309 62.100 -0.022 0.000 0.975 248 T CB 1.645 70.554 68.868 0.068 0.000 0.981 248 T HN 1.225 nan 8.240 nan 0.000 0.439 249 S N 2.739 118.449 115.700 0.018 0.000 2.499 249 S HA 0.513 4.983 4.470 -0.001 0.000 0.275 249 S C -0.271 174.382 174.600 0.089 0.000 1.257 249 S CA -0.476 57.749 58.200 0.042 0.000 1.050 249 S CB 0.065 63.277 63.200 0.020 0.000 0.937 249 S HN 0.490 nan 8.310 nan 0.000 0.490 250 V N 5.581 125.583 119.914 0.148 0.000 2.444 250 V HA 0.479 4.598 4.120 -0.001 0.000 0.294 250 V C -0.166 175.998 176.094 0.117 0.000 1.022 250 V CA -0.622 61.767 62.300 0.147 0.000 0.850 250 V CB 1.960 33.922 31.823 0.231 0.000 0.992 250 V HN 0.946 nan 8.190 nan 0.000 0.426 251 T N 4.325 118.923 114.554 0.072 0.000 2.812 251 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 251 T C -0.495 174.232 174.700 0.045 0.000 0.990 251 T CA -0.437 61.697 62.100 0.056 0.000 0.960 251 T CB 1.681 70.572 68.868 0.039 0.000 0.948 251 T HN 0.310 nan 8.240 nan 0.000 0.438 252 V N 2.938 122.879 119.914 0.046 0.000 2.334 252 V HA 0.683 4.803 4.120 -0.001 0.000 0.281 252 V C 0.903 177.012 176.094 0.026 0.000 1.016 252 V CA -0.743 61.578 62.300 0.034 0.000 0.832 252 V CB 0.702 32.549 31.823 0.039 0.000 0.999 252 V HN 1.181 nan 8.190 nan 0.000 0.439 253 S N 0.000 115.711 115.700 0.018 0.000 2.498 253 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 253 S CA 0.000 58.209 58.200 0.014 0.000 1.107 253 S CB 0.000 63.206 63.200 0.011 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517