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 1hgd_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGRSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.883 121.283 120.400 0.000 0.000 2.362 2 D HA 0.236 nan 4.640 nan 0.000 0.238 2 D C -1.059 175.241 176.300 0.000 0.000 1.212 2 D CA 0.152 54.153 54.000 0.000 0.000 0.902 2 D CB 0.578 41.378 40.800 0.000 0.000 1.180 2 D HN 0.109 8.479 8.370 0.000 0.000 0.445 3 L N 0.372 121.595 121.223 0.000 0.000 2.472 3 L HA 0.291 nan 4.340 nan 0.000 0.256 3 L C -1.787 175.083 176.870 0.000 0.000 1.111 3 L CA -1.642 53.198 54.840 0.000 0.000 0.800 3 L CB 0.133 42.193 42.059 0.000 0.000 1.286 3 L HN 0.001 8.231 8.230 0.000 0.000 0.479 4 P HA -0.096 nan 4.420 nan 0.000 0.250 4 P C -0.459 176.841 177.300 0.000 0.000 1.161 4 P CA 0.097 63.197 63.100 0.000 0.000 0.863 4 P CB -0.757 30.944 31.700 0.000 0.000 0.827 5 G N 5.079 113.879 108.800 0.000 0.000 2.588 5 G HA2 -0.100 nan 3.960 nan 0.000 0.297 5 G HA3 -0.100 nan 3.960 nan 0.000 0.297 5 G C -0.180 174.720 174.900 0.000 0.000 0.874 5 G CA -0.477 44.623 45.100 0.000 0.000 1.607 5 G HN 0.100 8.390 8.290 0.000 0.000 0.486 6 N N 3.267 121.967 118.700 0.000 0.000 2.060 6 N HA -0.391 nan 4.740 nan 0.000 0.195 6 N C -0.030 175.480 175.510 0.000 0.000 1.028 6 N CA 1.757 54.807 53.050 0.000 0.000 0.861 6 N CB 0.057 38.544 38.487 0.000 0.000 1.029 6 N HN -0.082 8.268 8.380 0.000 0.030 0.428 7 D N -1.862 118.538 120.400 0.000 0.000 2.175 7 D HA 0.079 nan 4.640 nan 0.000 0.248 7 D C -1.264 175.036 176.300 0.000 0.000 1.047 7 D CA -0.386 53.614 54.000 0.000 0.000 0.883 7 D CB 1.552 42.352 40.800 0.000 0.000 1.180 7 D HN -0.234 8.125 8.370 0.000 0.011 0.438 8 N N 1.298 119.998 118.700 0.000 0.000 2.594 8 N HA 0.188 nan 4.740 nan 0.000 0.280 8 N C -0.955 174.555 175.510 0.000 0.000 1.156 8 N CA -0.175 52.875 53.050 0.000 0.000 0.831 8 N CB 1.247 39.734 38.487 0.000 0.000 1.379 8 N HN 0.109 8.489 8.380 0.000 0.000 0.536 9 S N 1.152 116.852 115.700 0.000 0.000 2.798 9 S HA 0.497 nan 4.470 nan 0.000 0.312 9 S C -0.653 173.947 174.600 0.000 0.000 1.122 9 S CA -0.304 57.896 58.200 0.000 0.000 0.949 9 S CB 1.015 64.215 63.200 0.000 0.000 1.235 9 S HN 0.172 8.482 8.310 0.000 0.000 0.552 10 T N -3.710 110.844 114.554 0.000 0.000 2.864 10 T HA 0.838 nan 4.350 nan 0.000 0.289 10 T C -1.588 173.112 174.700 0.000 0.000 1.082 10 T CA -1.015 61.085 62.100 0.000 0.000 1.009 10 T CB 1.993 70.861 68.868 0.000 0.000 1.234 10 T HN 0.564 8.804 8.240 0.000 0.000 0.526 11 A N -0.683 122.137 122.820 0.000 0.000 2.532 11 A HA 0.439 nan 4.320 nan 0.000 0.290 11 A C -1.164 176.420 177.584 0.000 0.000 1.143 11 A CA -0.353 51.684 52.037 0.000 0.000 0.728 11 A CB 1.523 20.523 19.000 0.000 0.000 1.317 11 A HN -0.055 8.095 8.150 0.000 0.000 0.414 12 T N 1.268 115.822 114.554 0.000 0.000 2.848 12 T HA 0.259 nan 4.350 nan 0.000 0.285 12 T C -1.431 173.269 174.700 0.000 0.000 0.995 12 T CA 0.378 62.478 62.100 0.000 0.000 0.970 12 T CB 0.618 69.486 68.868 -0.000 0.000 0.976 12 T HN -0.094 8.146 8.240 -0.000 0.000 0.441 13 L N 4.983 126.206 121.223 0.001 0.000 2.381 13 L HA 0.390 nan 4.340 nan 0.000 0.274 13 L C -1.122 175.749 176.870 0.001 0.000 0.988 13 L CA -0.182 54.658 54.840 0.001 0.000 0.824 13 L CB 1.241 43.301 42.059 0.001 0.000 1.263 13 L HN 0.094 8.324 8.230 0.001 0.000 0.410 14 C N 5.255 124.555 119.300 0.000 0.000 2.455 14 C HA 0.398 nan 4.460 nan 0.000 0.320 14 C C -0.595 174.396 174.990 0.002 0.000 1.226 14 C CA -1.087 57.932 59.018 0.001 0.000 1.569 14 C CB 1.193 28.931 27.740 -0.003 0.000 2.200 14 C HN 0.142 8.372 8.230 -0.001 0.000 0.491 15 L N 2.790 124.018 121.223 0.008 0.000 2.343 15 L HA 0.308 nan 4.340 nan 0.000 0.275 15 L C 0.404 177.284 176.870 0.017 0.000 1.056 15 L CA 0.256 55.104 54.840 0.014 0.000 0.804 15 L CB 0.893 42.965 42.059 0.022 0.000 1.203 15 L HN 0.374 8.610 8.230 0.010 0.000 0.440 16 G N -0.001 108.810 108.800 0.017 0.000 2.663 16 G HA2 0.138 nan 3.960 nan 0.000 0.299 16 G HA3 0.138 nan 3.960 nan 0.000 0.299 16 G C -2.127 172.795 174.900 0.037 0.000 1.372 16 G CA -0.169 44.925 45.100 -0.010 0.000 0.781 16 G HN 0.140 8.442 8.290 0.020 0.000 0.491 17 H N -2.593 116.497 119.070 0.033 0.000 2.949 17 H HA 0.453 nan 4.556 nan 0.000 0.356 17 H C -1.221 174.181 175.328 0.123 0.000 1.212 17 H CA -0.869 55.207 56.048 0.046 0.000 1.136 17 H CB 1.008 30.802 29.762 0.054 0.000 1.869 17 H HN 0.435 8.427 8.280 -0.480 0.000 0.556 18 H N -0.024 119.114 119.070 0.113 0.000 2.548 18 H HA 0.177 nan 4.556 nan 0.000 0.366 18 H C -1.637 173.743 175.328 0.086 0.000 1.433 18 H CA -0.818 55.258 56.048 0.047 0.000 1.443 18 H CB 0.715 30.507 29.762 0.050 0.000 1.594 18 H HN 0.372 8.803 8.280 0.252 0.000 0.608 19 A N -2.353 120.447 122.820 -0.033 0.000 2.605 19 A HA 0.245 nan 4.320 nan 0.000 0.294 19 A C -2.229 175.251 177.584 -0.174 0.000 1.062 19 A CA -0.523 51.449 52.037 -0.108 0.000 0.682 19 A CB 2.466 21.451 19.000 -0.025 0.000 1.278 19 A HN -0.020 8.116 8.150 -0.024 0.000 0.410 20 V N -4.132 115.688 119.914 -0.157 0.000 2.960 20 V HA 0.575 nan 4.120 nan 0.000 0.315 20 V C -1.638 174.418 176.094 -0.063 0.000 1.087 20 V CA -3.335 58.895 62.300 -0.117 0.000 0.982 20 V CB 0.665 32.411 31.823 -0.130 0.000 1.039 20 V HN 0.592 9.119 8.190 -0.128 -0.414 0.437 21 P HA -0.031 nan 4.420 nan 0.000 0.216 21 P C -0.789 176.497 177.300 -0.024 0.000 1.153 21 P CA 2.078 65.161 63.100 -0.028 0.000 0.844 21 P CB 0.206 31.893 31.700 -0.021 0.000 0.787 22 N N -0.676 118.008 118.700 -0.026 0.000 2.242 22 N HA -0.111 nan 4.740 nan 0.000 0.198 22 N C 0.251 175.748 175.510 -0.021 0.000 1.042 22 N CA 0.554 53.592 53.050 -0.020 0.000 0.964 22 N CB -0.205 38.271 38.487 -0.017 0.000 1.156 22 N HN 0.061 8.395 8.380 -0.032 0.027 0.503 23 G N -0.366 108.420 108.800 -0.024 0.000 2.692 23 G HA2 -0.343 nan 3.960 nan 0.000 0.686 23 G HA3 -0.343 nan 3.960 nan 0.000 0.686 23 G C -1.651 173.243 174.900 -0.011 0.000 1.243 23 G CA -0.321 44.766 45.100 -0.020 0.000 0.782 23 G HN -0.261 8.015 8.290 -0.025 0.000 0.625 24 T N 2.109 116.659 114.554 -0.006 0.000 2.900 24 T HA 0.252 nan 4.350 nan 0.000 0.295 24 T C -1.037 173.663 174.700 -0.001 0.000 1.044 24 T CA -0.831 61.268 62.100 -0.002 0.000 0.995 24 T CB 2.814 71.683 68.868 0.001 0.000 1.072 24 T HN 0.334 8.570 8.240 -0.006 0.000 0.473 25 L N 4.603 125.825 121.223 -0.001 0.000 2.326 25 L HA 0.702 nan 4.340 nan 0.000 0.278 25 L C -0.990 175.880 176.870 -0.000 0.000 1.092 25 L CA -0.169 54.671 54.840 -0.001 0.000 0.810 25 L CB 0.456 42.514 42.059 -0.002 0.000 1.153 25 L HN 0.161 8.390 8.230 -0.001 0.000 0.439 26 V N -2.473 117.441 119.914 0.000 0.000 3.078 26 V HA 0.592 nan 4.120 nan 0.000 0.311 26 V C -1.855 174.238 176.094 -0.002 0.000 1.138 26 V CA -3.226 59.075 62.300 0.000 0.000 1.007 26 V CB 3.646 35.471 31.823 0.004 0.000 1.045 26 V HN 0.843 9.033 8.190 -0.000 0.000 0.432 27 K N 0.863 121.261 120.400 -0.004 0.000 2.090 27 K HA 0.695 nan 4.320 nan 0.000 0.250 27 K C -0.293 176.304 176.600 -0.005 0.000 1.004 27 K CA -0.090 56.193 56.287 -0.007 0.000 0.919 27 K CB 1.403 33.896 32.500 -0.012 0.000 1.045 27 K HN 0.369 8.617 8.250 -0.003 0.000 0.471 28 T N 0.356 114.906 114.554 -0.006 0.000 2.787 28 T HA 0.292 nan 4.350 nan 0.000 0.297 28 T C -0.352 174.344 174.700 -0.006 0.000 1.221 28 T CA -0.779 61.319 62.100 -0.005 0.000 1.006 28 T CB 2.027 70.892 68.868 -0.004 0.000 1.328 28 T HN 0.244 8.479 8.240 -0.007 0.000 0.509 29 I N 1.032 121.599 120.570 -0.005 0.000 2.252 29 I HA -0.068 nan 4.170 nan 0.000 0.245 29 I C 1.374 177.487 176.117 -0.006 0.000 1.102 29 I CA 2.065 63.361 61.300 -0.006 0.000 1.385 29 I CB -0.752 37.246 38.000 -0.004 0.000 1.064 29 I HN 0.237 8.445 8.210 -0.004 0.000 0.414 30 T N -5.768 108.783 114.554 -0.005 0.000 3.022 30 T HA 0.146 nan 4.350 nan 0.000 0.250 30 T C -0.582 174.115 174.700 -0.004 0.000 1.060 30 T CA 0.303 62.401 62.100 -0.004 0.000 1.013 30 T CB 0.376 69.241 68.868 -0.004 0.000 0.982 30 T HN -0.154 8.084 8.240 -0.004 0.000 0.508 31 D N 0.111 120.508 120.400 -0.005 0.000 2.547 31 D HA 0.228 nan 4.640 nan 0.000 0.231 31 D C -1.095 175.202 176.300 -0.006 0.000 1.099 31 D CA -1.016 52.981 54.000 -0.005 0.000 0.901 31 D CB 3.362 44.160 40.800 -0.003 0.000 1.478 31 D HN -0.532 7.835 8.370 -0.005 0.000 0.471 32 D N -1.698 118.699 120.400 -0.006 0.000 2.441 32 D HA -0.036 nan 4.640 nan 0.000 0.210 32 D C -0.678 175.618 176.300 -0.007 0.000 1.102 32 D CA 0.204 54.200 54.000 -0.008 0.000 0.840 32 D CB 1.291 42.085 40.800 -0.009 0.000 0.990 32 D HN 0.127 8.494 8.370 -0.006 0.000 0.505 33 Q N -0.866 118.931 119.800 -0.005 0.000 2.414 33 Q HA 0.171 nan 4.340 nan 0.000 0.256 33 Q C -1.767 174.232 176.000 -0.002 0.000 0.974 33 Q CA -0.723 55.078 55.803 -0.004 0.000 0.723 33 Q CB 2.296 31.032 28.738 -0.003 0.000 1.281 33 Q HN -0.514 7.753 8.270 -0.004 0.000 0.470 34 I N 3.093 123.662 120.570 -0.002 0.000 2.608 34 I HA 0.277 nan 4.170 nan 0.000 0.295 34 I C -2.441 173.676 176.117 0.000 0.000 1.049 34 I CA -1.941 59.359 61.300 -0.001 0.000 1.063 34 I CB 3.896 41.895 38.000 -0.001 0.000 1.248 34 I HN 0.742 8.951 8.210 -0.002 0.000 0.424 35 E N 7.410 127.610 120.200 0.001 0.000 2.194 35 E HA 0.534 nan 4.350 nan 0.000 0.284 35 E C -1.213 175.388 176.600 0.002 0.000 1.035 35 E CA -0.477 55.923 56.400 0.001 0.000 0.836 35 E CB 1.378 31.078 29.700 0.001 0.000 1.070 35 E HN 0.111 8.472 8.360 0.002 0.000 0.401 36 V N 1.146 121.060 119.914 0.001 0.000 3.019 36 V HA 0.780 nan 4.120 nan 0.000 0.317 36 V C 0.217 176.309 176.094 -0.002 0.000 1.094 36 V CA -3.046 59.257 62.300 0.004 0.000 1.000 36 V CB 2.259 34.088 31.823 0.009 0.000 1.060 36 V HN 0.718 8.908 8.190 0.001 0.000 0.443 37 T N 2.807 117.360 114.554 -0.002 0.000 2.737 37 T HA -0.342 nan 4.350 nan 0.000 0.269 37 T C -0.810 173.882 174.700 -0.014 0.000 1.040 37 T CA 4.892 66.974 62.100 -0.031 0.000 1.142 37 T CB 0.090 68.952 68.868 -0.009 0.000 0.861 37 T HN 0.578 8.827 8.240 0.015 0.000 0.456 38 N N -3.482 115.224 118.700 0.010 0.000 2.745 38 N HA 0.062 nan 4.740 nan 0.000 0.256 38 N C -2.475 173.045 175.510 0.016 0.000 1.268 38 N CA -0.351 52.707 53.050 0.013 0.000 0.887 38 N CB 2.760 41.262 38.487 0.026 0.000 1.575 38 N HN -0.560 7.804 8.380 0.017 0.026 0.496 39 A N -0.415 122.413 122.820 0.014 0.000 2.583 39 A HA 0.609 nan 4.320 nan 0.000 0.289 39 A C -2.301 175.293 177.584 0.016 0.000 1.151 39 A CA -1.057 50.990 52.037 0.016 0.000 0.695 39 A CB 3.347 22.355 19.000 0.013 0.000 1.290 39 A HN 0.154 8.311 8.150 0.013 0.000 0.419 40 T N -1.063 113.502 114.554 0.019 0.000 2.912 40 T HA 0.273 nan 4.350 nan 0.000 0.299 40 T C -2.300 172.414 174.700 0.024 0.000 1.052 40 T CA -1.026 61.085 62.100 0.019 0.000 0.996 40 T CB 2.862 71.740 68.868 0.017 0.000 1.070 40 T HN 0.390 8.538 8.240 0.021 0.104 0.465 41 E N 6.051 126.265 120.200 0.024 0.000 2.289 41 E HA 0.346 nan 4.350 nan 0.000 0.278 41 E C -0.969 175.658 176.600 0.045 0.000 1.032 41 E CA -0.557 55.862 56.400 0.032 0.000 0.854 41 E CB 0.450 30.166 29.700 0.025 0.000 1.046 41 E HN 0.291 8.662 8.360 0.020 0.000 0.409 42 L N 4.902 126.171 121.223 0.077 0.000 2.616 42 L HA 0.232 nan 4.340 nan 0.000 0.229 42 L C -1.152 175.812 176.870 0.157 0.000 1.110 42 L CA 0.058 54.968 54.840 0.115 0.000 0.884 42 L CB 1.179 43.360 42.059 0.203 0.000 1.115 42 L HN 0.593 8.869 8.230 0.077 0.000 0.481 43 V N -0.788 119.196 119.914 0.117 0.000 2.347 43 V HA 0.153 nan 4.120 nan 0.000 0.280 43 V C -1.325 174.804 176.094 0.058 0.000 1.021 43 V CA -1.781 60.581 62.300 0.104 0.000 0.847 43 V CB -0.044 31.811 31.823 0.053 0.000 0.990 43 V HN -0.637 7.870 8.190 0.081 -0.269 0.444 44 Q N 8.152 127.986 119.800 0.056 0.000 2.293 44 Q HA 0.052 nan 4.340 nan 0.000 0.263 44 Q C -0.184 175.842 176.000 0.043 0.000 1.002 44 Q CA -0.438 55.391 55.803 0.043 0.000 0.910 44 Q CB 0.722 29.485 28.738 0.043 0.000 1.185 44 Q HN 0.721 8.929 8.270 0.071 0.105 0.401 45 S N 4.735 120.457 115.700 0.036 0.000 2.846 45 S HA 0.155 nan 4.470 nan 0.000 0.249 45 S C -1.202 173.421 174.600 0.039 0.000 1.028 45 S CA -0.703 57.518 58.200 0.036 0.000 1.043 45 S CB 0.521 63.735 63.200 0.023 0.000 0.990 45 S HN 0.278 8.606 8.310 0.032 0.000 0.564 46 S N 0.078 115.802 115.700 0.039 0.000 2.540 46 S HA 0.230 nan 4.470 nan 0.000 0.275 46 S C -1.382 173.241 174.600 0.039 0.000 1.123 46 S CA -0.578 57.644 58.200 0.036 0.000 0.907 46 S CB 2.192 65.408 63.200 0.028 0.000 1.081 46 S HN -0.697 7.636 8.310 0.039 0.000 0.476 47 S N 2.749 118.472 115.700 0.038 0.000 2.690 47 S HA 0.412 nan 4.470 nan 0.000 0.291 47 S C 1.119 175.738 174.600 0.031 0.000 1.138 47 S CA -1.436 56.787 58.200 0.038 0.000 1.013 47 S CB 1.577 64.801 63.200 0.040 0.000 1.053 47 S HN -0.049 8.283 8.310 0.036 0.000 0.539 48 T N -0.404 114.169 114.554 0.030 0.000 2.904 48 T HA 0.029 nan 4.350 nan 0.000 0.267 48 T C 1.389 176.103 174.700 0.023 0.000 1.059 48 T CA 0.505 62.621 62.100 0.025 0.000 1.137 48 T CB 0.509 69.392 68.868 0.026 0.000 0.879 48 T HN 0.349 8.610 8.240 0.034 0.000 0.467 49 G N 2.042 110.857 108.800 0.025 0.000 2.179 49 G HA2 -0.332 nan 3.960 nan 0.000 0.220 49 G HA3 -0.332 nan 3.960 nan 0.000 0.220 49 G C -1.395 173.517 174.900 0.020 0.000 0.990 49 G CA -0.419 44.694 45.100 0.021 0.000 0.646 49 G HN -0.216 8.076 8.290 0.029 0.015 0.517 50 K N -0.477 119.936 120.400 0.022 0.000 2.422 50 K HA 0.346 nan 4.320 nan 0.000 0.251 50 K C -1.315 175.300 176.600 0.026 0.000 0.933 50 K CA -1.487 54.812 56.287 0.020 0.000 0.798 50 K CB 3.499 36.009 32.500 0.017 0.000 1.238 50 K HN -0.385 7.828 8.250 0.025 0.052 0.428 51 I N 3.663 124.247 120.570 0.023 0.000 2.322 51 I HA 0.048 nan 4.170 nan 0.000 0.292 51 I C -0.755 175.383 176.117 0.035 0.000 1.060 51 I CA -0.651 60.668 61.300 0.032 0.000 1.309 51 I CB 0.111 38.122 38.000 0.019 0.000 1.415 51 I HN 0.721 8.833 8.210 0.015 0.107 0.492 52 c N 9.247 127.875 118.600 0.046 0.000 2.648 52 c HA -0.080 nan 4.570 nan 0.000 0.419 52 c C 1.334 175.452 174.090 0.047 0.000 1.352 52 c CA 0.355 56.709 56.329 0.040 0.000 1.816 52 c CB -1.208 41.326 42.510 0.041 0.000 2.598 52 c HN 0.315 8.579 8.230 0.056 0.000 0.598 53 N N 4.558 123.277 118.700 0.032 0.000 2.416 53 N HA -0.223 nan 4.740 nan 0.000 0.215 53 N C -0.991 174.537 175.510 0.029 0.000 1.208 53 N CA -0.070 52.999 53.050 0.032 0.000 0.834 53 N CB -0.499 37.999 38.487 0.019 0.000 1.072 53 N HN 0.641 9.035 8.380 0.023 0.000 0.472 54 N N -1.743 116.970 118.700 0.022 0.000 2.516 54 N HA 0.252 nan 4.740 nan 0.000 0.268 54 N C -2.472 173.002 175.510 -0.059 0.000 1.096 54 N CA -1.346 51.695 53.050 -0.015 0.000 0.954 54 N CB 3.385 41.864 38.487 -0.012 0.000 1.676 54 N HN -0.852 7.445 8.380 0.034 0.104 0.490 55 P HA 0.009 nan 4.420 nan 0.000 0.245 55 P C -0.795 176.379 177.300 -0.210 0.000 1.206 55 P CA 0.827 63.806 63.100 -0.202 0.000 0.781 55 P CB 0.297 31.856 31.700 -0.236 0.000 0.994 56 H N -1.337 117.789 119.070 0.093 0.000 2.505 56 H HA 0.124 nan 4.556 nan 0.000 0.355 56 H C -0.780 174.595 175.328 0.078 0.000 1.179 56 H CA -0.793 55.328 56.048 0.121 0.000 1.343 56 H CB 1.124 31.012 29.762 0.209 0.000 1.501 56 H HN -0.131 8.011 8.280 -0.143 0.052 0.569 57 R N 2.444 123.062 120.500 0.198 0.000 2.272 57 R HA 0.071 nan 4.340 nan 0.000 0.334 57 R C -0.815 175.562 176.300 0.129 0.000 1.117 57 R CA -0.573 55.606 56.100 0.132 0.000 0.966 57 R CB -0.355 30.017 30.300 0.120 0.000 1.049 57 R HN 0.153 8.931 8.270 0.233 -0.369 0.477 58 I N 6.161 126.782 120.570 0.084 0.000 2.395 58 I HA 0.093 nan 4.170 nan 0.000 0.289 58 I C -1.119 175.002 176.117 0.007 0.000 1.023 58 I CA 0.153 61.471 61.300 0.030 0.000 1.350 58 I CB 1.041 39.045 38.000 0.006 0.000 1.409 58 I HN 0.041 8.295 8.210 0.075 0.000 0.507 59 L N 9.681 130.868 121.223 -0.059 0.000 2.298 59 L HA 0.335 nan 4.340 nan 0.000 0.284 59 L C -2.382 174.254 176.870 -0.391 0.000 1.013 59 L CA -1.481 53.271 54.840 -0.146 0.000 0.824 59 L CB 2.898 44.888 42.059 -0.116 0.000 1.221 59 L HN 0.751 8.931 8.230 -0.083 0.000 0.418 60 D N 6.458 126.717 120.400 -0.236 0.000 2.295 60 D HA 0.211 nan 4.640 nan 0.000 0.248 60 D C 0.591 176.723 176.300 -0.281 0.000 1.154 60 D CA -0.636 53.213 54.000 -0.253 0.000 0.857 60 D CB 1.276 42.013 40.800 -0.106 0.000 1.117 60 D HN 0.330 8.630 8.370 -0.117 0.000 0.468 61 G N 4.331 112.815 108.800 -0.526 0.000 2.679 61 G HA2 -0.107 nan 3.960 nan 0.000 0.212 61 G HA3 -0.107 nan 3.960 nan 0.000 0.212 61 G C 0.433 175.321 174.900 -0.021 0.000 1.137 61 G CA 0.052 44.838 45.100 -0.523 0.000 0.787 61 G HN 0.384 8.370 8.290 -0.507 0.000 0.534 62 I N -0.275 120.314 120.570 0.031 0.000 4.907 62 I HA -0.691 nan 4.170 nan 0.000 0.038 62 I C -1.120 175.048 176.117 0.084 0.000 0.635 62 I CA 2.296 63.646 61.300 0.084 0.000 0.210 62 I CB -1.972 36.114 38.000 0.144 0.000 0.322 62 I HN 0.122 8.554 8.210 -0.040 -0.246 0.151 63 D N 0.309 120.788 120.400 0.130 0.000 2.615 63 D HA 0.095 nan 4.640 nan 0.000 0.236 63 D C -1.016 175.280 176.300 -0.007 0.000 1.233 63 D CA -1.453 52.616 54.000 0.115 0.000 0.829 63 D CB -0.980 39.977 40.800 0.261 0.000 1.024 63 D HN -0.104 8.371 8.370 0.175 0.000 0.490 64 c N -0.470 118.092 118.600 -0.063 0.000 2.417 64 c HA 0.542 nan 4.570 nan 0.000 0.324 64 c C -0.056 173.949 174.090 -0.142 0.000 1.240 64 c CA -0.712 55.494 56.329 -0.205 0.000 1.632 64 c CB 1.848 44.167 42.510 -0.319 0.000 2.241 64 c HN -0.145 7.883 8.230 -0.013 0.194 0.499 65 T N 0.430 114.910 114.554 -0.123 0.000 2.816 65 T HA 0.315 nan 4.350 nan 0.000 0.282 65 T C 0.773 175.296 174.700 -0.295 0.000 0.993 65 T CA -1.331 60.704 62.100 -0.107 0.000 0.994 65 T CB 1.412 70.258 68.868 -0.036 0.000 1.025 65 T HN 0.235 8.402 8.240 -0.121 0.000 0.529 66 L N 0.814 121.701 121.223 -0.561 0.000 2.046 66 L HA -0.182 nan 4.340 nan 0.000 0.208 66 L C 1.185 177.689 176.870 -0.610 0.000 1.077 66 L CA 3.248 57.488 54.840 -0.999 0.000 0.747 66 L CB 0.051 41.325 42.059 -1.308 0.000 0.896 66 L HN 0.255 8.540 8.230 -0.468 -0.336 0.432 67 I N -1.610 118.696 120.570 -0.439 0.000 2.226 67 I HA -0.518 nan 4.170 nan 0.000 0.245 67 I C 2.009 177.955 176.117 -0.284 0.000 1.100 67 I CA 3.049 64.125 61.300 -0.374 0.000 1.374 67 I CB -1.599 36.219 38.000 -0.304 0.000 1.057 67 I HN -0.084 7.904 8.210 -0.370 0.000 0.413 68 D N -0.137 120.157 120.400 -0.176 0.000 2.144 68 D HA -0.263 nan 4.640 nan 0.000 0.200 68 D C 2.326 178.521 176.300 -0.175 0.000 0.978 68 D CA 3.616 57.536 54.000 -0.133 0.000 0.833 68 D CB -0.466 40.290 40.800 -0.074 0.000 0.961 68 D HN -0.638 7.655 8.370 -0.128 0.000 0.470 69 A N -0.351 122.318 122.820 -0.251 0.000 1.940 69 A HA -0.236 nan 4.320 nan 0.000 0.219 69 A C 1.594 179.110 177.584 -0.113 0.000 1.176 69 A CA 2.963 54.885 52.037 -0.192 0.000 0.631 69 A CB -0.486 18.288 19.000 -0.375 0.000 0.814 69 A HN -0.355 7.605 8.150 -0.317 0.000 0.446 70 L N -2.053 119.034 121.223 -0.227 0.000 2.005 70 L HA -0.224 nan 4.340 nan 0.000 0.207 70 L C 1.433 178.233 176.870 -0.117 0.000 1.072 70 L CA 2.887 57.584 54.840 -0.239 0.000 0.744 70 L CB 0.046 41.822 42.059 -0.471 0.000 0.895 70 L HN -0.479 7.454 8.230 -0.320 0.104 0.433 71 L N -4.820 116.266 121.223 -0.228 0.000 2.083 71 L HA -0.299 nan 4.340 nan 0.000 0.209 71 L C 0.928 177.769 176.870 -0.048 0.000 1.083 71 L CA 1.973 56.652 54.840 -0.269 0.000 0.752 71 L CB 0.504 42.161 42.059 -0.669 0.000 0.899 71 L HN 0.117 8.173 8.230 -0.289 0.000 0.433 72 G N -5.532 103.282 108.800 0.023 0.000 2.288 72 G HA2 -0.431 nan 3.960 nan 0.000 0.205 72 G HA3 -0.431 nan 3.960 nan 0.000 0.205 72 G C -1.253 173.724 174.900 0.127 0.000 1.071 72 G CA -0.766 44.377 45.100 0.072 0.000 0.788 72 G HN -0.019 8.235 8.290 -0.032 0.016 0.491 73 D N 2.005 122.481 120.400 0.128 0.000 2.533 73 D HA 0.040 nan 4.640 nan 0.000 0.236 73 D C -0.253 176.053 176.300 0.010 0.000 1.137 73 D CA -0.772 53.259 54.000 0.051 0.000 0.867 73 D CB 0.879 41.702 40.800 0.037 0.000 1.170 73 D HN -0.614 7.806 8.370 0.084 0.000 0.474 74 P HA -0.301 nan 4.420 nan 0.000 0.216 74 P C 1.114 178.470 177.300 0.094 0.000 1.157 74 P CA 2.609 65.742 63.100 0.054 0.000 0.880 74 P CB 0.008 31.743 31.700 0.059 0.000 0.791 75 H N -4.492 114.597 119.070 0.033 0.000 2.559 75 H HA -0.008 nan 4.556 nan 0.000 0.273 75 H C 0.551 175.913 175.328 0.056 0.000 1.000 75 H CA 2.207 58.282 56.048 0.045 0.000 1.195 75 H CB -0.816 28.976 29.762 0.051 0.000 1.368 75 H HN 0.030 8.733 8.280 0.248 -0.275 0.592 76 c N 0.429 118.914 118.600 -0.192 0.000 2.881 76 c HA 0.320 nan 4.570 nan 0.000 0.290 76 c C 0.264 174.428 174.090 0.124 0.000 1.362 76 c CA -1.121 55.187 56.329 -0.035 0.000 1.757 76 c CB -0.485 41.948 42.510 -0.128 0.000 2.265 76 c HN 0.006 7.969 8.230 -0.123 0.194 0.600 77 D N 2.301 122.731 120.400 0.051 0.000 2.310 77 D HA -0.150 nan 4.640 nan 0.000 0.212 77 D C 1.577 177.884 176.300 0.013 0.000 0.965 77 D CA 3.317 57.346 54.000 0.048 0.000 0.879 77 D CB -0.287 40.533 40.800 0.033 0.000 0.921 77 D HN 0.076 8.307 8.370 0.033 0.158 0.510 78 V N -1.620 118.250 119.914 -0.074 0.000 2.453 78 V HA -0.295 nan 4.120 nan 0.000 0.252 78 V C 1.551 177.457 176.094 -0.312 0.000 1.068 78 V CA 2.561 64.707 62.300 -0.258 0.000 1.070 78 V CB -0.702 30.815 31.823 -0.510 0.000 0.664 78 V HN -0.271 7.849 8.190 -0.047 0.042 0.461 79 F N -3.603 116.358 119.950 0.018 0.000 2.732 79 F HA 0.138 nan 4.527 nan 0.000 0.303 79 F C -0.022 175.835 175.800 0.094 0.000 1.110 79 F CA -0.146 57.892 58.000 0.062 0.000 1.355 79 F CB -0.374 38.670 39.000 0.073 0.000 1.081 79 F HN -0.451 7.910 8.300 0.186 0.050 0.565 80 Q N 0.078 119.985 119.800 0.178 0.000 2.330 80 Q HA -0.279 nan 4.340 nan 0.000 0.279 80 Q C 0.096 176.193 176.000 0.162 0.000 1.024 80 Q CA 1.531 57.429 55.803 0.158 0.000 0.900 80 Q CB -0.014 28.776 28.738 0.087 0.000 1.221 80 Q HN -0.624 7.639 8.270 0.102 0.068 0.396 81 N N -1.473 117.343 118.700 0.193 0.000 2.753 81 N HA -0.453 nan 4.740 nan 0.000 0.251 81 N C -1.009 174.607 175.510 0.177 0.000 1.097 81 N CA 1.496 54.644 53.050 0.163 0.000 0.786 81 N CB -1.101 37.444 38.487 0.098 0.000 1.137 81 N HN 0.551 9.069 8.380 0.231 0.000 0.566 82 E N -1.721 118.638 120.200 0.266 0.000 2.371 82 E HA 0.142 nan 4.350 nan 0.000 0.257 82 E C -1.056 175.755 176.600 0.352 0.000 1.134 82 E CA -0.747 55.838 56.400 0.308 0.000 0.919 82 E CB 1.925 31.870 29.700 0.408 0.000 1.025 82 E HN -0.500 7.988 8.360 0.308 0.058 0.438 83 T N -3.521 111.218 114.554 0.309 0.000 2.883 83 T HA 0.901 nan 4.350 nan 0.000 0.296 83 T C -1.416 173.469 174.700 0.307 0.000 1.117 83 T CA -1.860 60.300 62.100 0.100 0.000 1.006 83 T CB 2.260 71.092 68.868 -0.061 0.000 1.191 83 T HN -0.155 8.267 8.240 0.304 0.000 0.508 84 W N -2.500 118.848 121.300 0.080 0.000 3.153 84 W HA 0.409 nan 4.660 nan 0.000 0.316 84 W C -1.875 174.670 176.519 0.042 0.000 1.255 84 W CA -0.516 56.868 57.345 0.064 0.000 1.192 84 W CB 1.431 30.952 29.460 0.101 0.000 1.400 84 W HN -0.049 7.722 8.180 -0.683 0.000 0.568 85 D N -0.448 120.070 120.400 0.197 0.000 2.262 85 D HA 0.187 nan 4.640 nan 0.000 0.212 85 D C -0.911 175.437 176.300 0.080 0.000 0.964 85 D CA 2.555 56.637 54.000 0.137 0.000 0.875 85 D CB 2.325 43.246 40.800 0.202 0.000 0.996 85 D HN 0.346 8.738 8.370 0.221 0.111 0.497 86 L N -2.811 118.453 121.223 0.067 0.000 2.406 86 L HA 0.427 nan 4.340 nan 0.000 0.272 86 L C -2.835 174.043 176.870 0.014 0.000 0.980 86 L CA -0.281 54.477 54.840 -0.137 0.000 0.831 86 L CB 3.169 44.930 42.059 -0.496 0.000 1.253 86 L HN -0.434 7.883 8.230 0.145 0.000 0.406 87 F N 8.755 128.523 119.950 -0.303 0.000 2.405 87 F HA 0.511 nan 4.527 nan 0.000 0.355 87 F C -1.938 173.662 175.800 -0.333 0.000 1.121 87 F CA -1.682 56.000 58.000 -0.530 0.000 1.112 87 F CB 2.052 40.392 39.000 -1.099 0.000 1.126 87 F HN 0.172 8.478 8.300 0.011 0.000 0.481 88 V N 9.092 128.812 119.914 -0.325 0.000 2.364 88 V HA 0.186 nan 4.120 nan 0.000 0.272 88 V C -1.307 174.703 176.094 -0.140 0.000 1.036 88 V CA -0.843 61.355 62.300 -0.169 0.000 0.880 88 V CB -0.218 31.506 31.823 -0.164 0.000 0.991 88 V HN 0.881 8.721 8.190 -0.584 0.000 0.460 89 E N 8.128 128.332 120.200 0.007 0.000 2.227 89 E HA 0.415 nan 4.350 nan 0.000 0.282 89 E C -1.025 175.572 176.600 -0.006 0.000 1.015 89 E CA -0.674 55.745 56.400 0.032 0.000 0.823 89 E CB 1.714 31.442 29.700 0.047 0.000 1.081 89 E HN 0.683 9.054 8.360 0.018 0.000 0.396 90 R N 2.678 123.175 120.500 -0.005 0.000 2.573 90 R HA 0.399 nan 4.340 nan 0.000 0.272 90 R C 1.829 178.142 176.300 0.022 0.000 1.009 90 R CA -2.796 53.307 56.100 0.005 0.000 1.059 90 R CB 0.999 31.307 30.300 0.012 0.000 1.112 90 R HN 0.632 8.900 8.270 -0.004 0.000 0.517 91 S N 3.300 119.014 115.700 0.022 0.000 2.474 91 S HA -0.168 nan 4.470 nan 0.000 0.235 91 S C 0.770 175.399 174.600 0.048 0.000 0.997 91 S CA 2.995 61.211 58.200 0.026 0.000 0.949 91 S CB -0.203 63.007 63.200 0.017 0.000 0.766 91 S HN 0.682 9.376 8.310 0.017 -0.374 0.517 92 K N -0.895 119.545 120.400 0.066 0.000 2.487 92 K HA 0.069 nan 4.320 nan 0.000 0.192 92 K C -0.219 176.491 176.600 0.184 0.000 1.027 92 K CA -1.141 55.212 56.287 0.110 0.000 1.054 92 K CB -0.338 32.228 32.500 0.109 0.000 0.824 92 K HN -0.082 8.151 8.250 0.055 0.050 0.510 93 A N 0.645 123.543 122.820 0.129 0.000 2.498 93 A HA -0.027 nan 4.320 nan 0.000 0.239 93 A C -1.249 176.439 177.584 0.173 0.000 1.068 93 A CA 0.860 52.963 52.037 0.111 0.000 0.766 93 A CB 0.491 19.512 19.000 0.034 0.000 1.003 93 A HN -0.633 7.495 8.150 0.084 0.072 0.497 94 F N 1.444 121.471 119.950 0.129 0.000 2.599 94 F HA 0.336 nan 4.527 nan 0.000 0.311 94 F C -2.053 173.864 175.800 0.195 0.000 1.076 94 F CA -2.045 56.010 58.000 0.091 0.000 0.937 94 F CB 2.779 41.783 39.000 0.006 0.000 1.282 94 F HN -0.069 8.045 8.300 -0.310 0.000 0.460 95 S N -0.418 115.418 115.700 0.227 0.000 2.608 95 S HA 0.102 nan 4.470 nan 0.000 0.291 95 S C -1.538 173.249 174.600 0.311 0.000 1.146 95 S CA -0.353 57.987 58.200 0.234 0.000 1.043 95 S CB 1.567 64.915 63.200 0.247 0.000 1.037 95 S HN -0.133 8.329 8.310 0.254 0.000 0.520 96 N N 1.936 120.799 118.700 0.271 0.000 2.605 96 N HA 0.091 nan 4.740 nan 0.000 0.265 96 N C -2.701 172.877 175.510 0.114 0.000 1.625 96 N CA 0.444 53.628 53.050 0.223 0.000 0.862 96 N CB 0.847 39.523 38.487 0.316 0.000 1.415 96 N HN 0.256 9.145 8.380 0.273 -0.345 0.513 97 c N -2.870 115.764 118.600 0.057 0.000 3.236 97 c HA 0.275 nan 4.570 nan 0.000 0.376 97 c C -1.719 172.328 174.090 -0.073 0.000 2.349 97 c CA -1.968 54.287 56.329 -0.123 0.000 1.235 97 c CB 3.056 45.311 42.510 -0.426 0.000 2.754 97 c HN -0.431 7.875 8.230 0.127 0.000 0.443 98 Y N 2.640 122.765 120.300 -0.290 0.000 2.721 98 Y HA -0.088 nan 4.550 nan 0.000 0.329 98 Y C -2.026 173.978 175.900 0.174 0.000 1.211 98 Y CA -0.513 57.560 58.100 -0.044 0.000 1.512 98 Y CB 0.082 38.494 38.460 -0.079 0.000 1.249 98 Y HN 0.160 8.154 8.280 -0.477 0.000 0.549 99 P HA -0.009 nan 4.420 nan 0.000 0.266 99 P C -2.203 175.306 177.300 0.349 0.000 1.215 99 P CA 0.286 63.477 63.100 0.151 0.000 0.763 99 P CB 0.020 31.697 31.700 -0.039 0.000 0.806 100 Y N 1.007 121.407 120.300 0.167 0.000 2.634 100 Y HA 0.757 nan 4.550 nan 0.000 0.340 100 Y C -2.295 173.630 175.900 0.041 0.000 1.058 100 Y CA -2.986 55.184 58.100 0.117 0.000 1.081 100 Y CB 3.308 41.799 38.460 0.052 0.000 1.295 100 Y HN -0.366 7.950 8.280 0.060 0.000 0.487 101 D N -2.658 117.751 120.400 0.014 0.000 2.661 101 D HA 0.112 nan 4.640 nan 0.000 0.228 101 D C -2.272 174.042 176.300 0.024 0.000 1.183 101 D CA -1.477 52.458 54.000 -0.109 0.000 0.844 101 D CB 3.692 44.439 40.800 -0.089 0.000 1.555 101 D HN 0.156 8.629 8.370 0.172 0.000 0.453 102 V N 0.450 120.383 119.914 0.031 0.000 2.376 102 V HA 0.356 nan 4.120 nan 0.000 0.287 102 V C -0.688 175.379 176.094 -0.045 0.000 1.015 102 V CA -2.954 59.349 62.300 0.005 0.000 0.834 102 V CB 1.296 33.211 31.823 0.153 0.000 1.001 102 V HN 0.346 8.535 8.190 -0.000 0.000 0.428 103 P HA -0.203 nan 4.420 nan 0.000 0.217 103 P C -0.464 176.828 177.300 -0.012 0.000 1.162 103 P CA 2.420 65.459 63.100 -0.103 0.000 0.901 103 P CB 0.393 31.992 31.700 -0.169 0.000 0.793 104 D N -4.133 116.280 120.400 0.022 0.000 2.683 104 D HA 0.164 nan 4.640 nan 0.000 0.309 104 D C -0.067 176.292 176.300 0.098 0.000 1.238 104 D CA -2.261 51.791 54.000 0.085 0.000 0.936 104 D CB -0.601 40.278 40.800 0.131 0.000 1.001 104 D HN -0.274 8.091 8.370 -0.008 0.000 0.505 105 Y N 5.060 125.332 120.300 -0.047 0.000 2.102 105 Y HA -0.632 nan 4.550 nan 0.000 0.280 105 Y C 0.094 175.944 175.900 -0.084 0.000 1.178 105 Y CA 4.424 62.481 58.100 -0.073 0.000 1.146 105 Y CB 0.225 38.636 38.460 -0.081 0.000 0.968 105 Y HN -0.377 7.954 8.280 0.178 0.055 0.504 106 A N -3.545 119.368 122.820 0.155 0.000 1.908 106 A HA -0.413 nan 4.320 nan 0.000 0.218 106 A C 2.257 179.809 177.584 -0.053 0.000 1.181 106 A CA 3.185 55.255 52.037 0.055 0.000 0.627 106 A CB -1.343 17.698 19.000 0.068 0.000 0.818 106 A HN 0.467 8.704 8.150 0.184 0.024 0.445 107 S N -0.366 115.316 115.700 -0.030 0.000 2.387 107 S HA -0.212 nan 4.470 nan 0.000 0.226 107 S C 1.815 176.259 174.600 -0.259 0.000 1.026 107 S CA 3.494 61.652 58.200 -0.070 0.000 0.972 107 S CB 0.049 63.289 63.200 0.067 0.000 0.814 107 S HN -0.564 8.046 8.310 0.029 -0.283 0.477 108 L N 2.317 123.338 121.223 -0.337 0.000 2.027 108 L HA -0.277 nan 4.340 nan 0.000 0.206 108 L C 0.722 177.275 176.870 -0.528 0.000 1.074 108 L CA 2.876 57.360 54.840 -0.593 0.000 0.745 108 L CB -0.374 41.369 42.059 -0.527 0.000 0.898 108 L HN -0.332 7.779 8.230 -0.199 0.000 0.433 109 R N -1.429 118.759 120.500 -0.520 0.000 2.105 109 R HA -0.485 nan 4.340 nan 0.000 0.239 109 R C 2.187 178.296 176.300 -0.318 0.000 1.135 109 R CA 3.772 59.589 56.100 -0.473 0.000 0.967 109 R CB -0.348 29.679 30.300 -0.455 0.000 0.861 109 R HN 0.467 8.401 8.270 -0.560 0.000 0.442 110 S N -0.515 115.038 115.700 -0.245 0.000 2.345 110 S HA -0.246 nan 4.470 nan 0.000 0.220 110 S C 1.869 176.364 174.600 -0.176 0.000 1.031 110 S CA 3.211 61.312 58.200 -0.164 0.000 0.996 110 S CB -0.115 63.017 63.200 -0.114 0.000 0.882 110 S HN -0.581 7.499 8.310 -0.244 0.083 0.445 111 L N 0.900 121.966 121.223 -0.262 0.000 2.083 111 L HA -0.305 nan 4.340 nan 0.000 0.209 111 L C 1.951 178.674 176.870 -0.246 0.000 1.083 111 L CA 2.992 57.660 54.840 -0.286 0.000 0.752 111 L CB 0.099 41.864 42.059 -0.490 0.000 0.899 111 L HN -0.046 7.995 8.230 -0.316 0.000 0.433 112 V N -1.703 118.042 119.914 -0.281 0.000 2.407 112 V HA -0.390 nan 4.120 nan 0.000 0.245 112 V C 1.598 177.699 176.094 0.011 0.000 1.041 112 V CA 3.899 66.088 62.300 -0.186 0.000 1.040 112 V CB -1.002 30.644 31.823 -0.295 0.000 0.671 112 V HN -0.089 7.884 8.190 -0.361 0.000 0.455 113 A N -0.942 121.861 122.820 -0.029 0.000 1.948 113 A HA -0.361 nan 4.320 nan 0.000 0.220 113 A C 2.056 179.775 177.584 0.224 0.000 1.177 113 A CA 3.531 55.646 52.037 0.131 0.000 0.636 113 A CB -0.599 18.381 19.000 -0.034 0.000 0.815 113 A HN 0.120 8.174 8.150 -0.161 0.000 0.449 114 S N -4.691 111.046 115.700 0.061 0.000 2.524 114 S HA -0.104 nan 4.470 nan 0.000 0.216 114 S C 1.641 176.218 174.600 -0.040 0.000 0.987 114 S CA 2.330 60.550 58.200 0.034 0.000 0.909 114 S CB -0.079 63.127 63.200 0.011 0.000 0.781 114 S HN -0.063 8.244 8.310 -0.005 0.000 0.521 115 S N 2.187 117.846 115.700 -0.069 0.000 2.368 115 S HA -0.226 nan 4.470 nan 0.000 0.224 115 S C 1.314 175.750 174.600 -0.272 0.000 1.029 115 S CA 1.827 59.951 58.200 -0.127 0.000 0.988 115 S CB -0.032 63.104 63.200 -0.107 0.000 0.838 115 S HN -0.533 7.646 8.310 -0.044 0.104 0.462 116 G N 0.457 108.985 108.800 -0.453 0.000 2.143 116 G HA2 -0.337 nan 3.960 nan 0.000 0.249 116 G HA3 -0.337 nan 3.960 nan 0.000 0.249 116 G C -2.133 171.886 174.900 -1.469 0.000 0.981 116 G CA 0.674 45.041 45.100 -1.221 0.000 0.665 116 G HN -0.264 7.912 8.290 -0.190 0.000 0.528 117 T N -1.463 112.593 114.554 -0.830 0.000 2.933 117 T HA 0.522 nan 4.350 nan 0.000 0.305 117 T C -1.549 173.156 174.700 0.008 0.000 1.092 117 T CA -0.883 60.973 62.100 -0.406 0.000 1.008 117 T CB 1.807 70.549 68.868 -0.210 0.000 1.102 117 T HN -0.586 7.313 8.240 -0.510 0.035 0.469 118 L N 4.253 125.621 121.223 0.242 0.000 2.965 118 L HA 0.353 nan 4.340 nan 0.000 0.254 118 L C -0.546 176.569 176.870 0.408 0.000 1.220 118 L CA -1.081 54.017 54.840 0.430 0.000 1.023 118 L CB 0.573 42.901 42.059 0.449 0.000 1.355 118 L HN 0.733 9.090 8.230 0.212 0.000 0.545 119 E N 0.946 121.282 120.200 0.227 0.000 2.498 119 E HA -0.294 nan 4.350 nan 0.000 0.252 119 E C -1.750 174.889 176.600 0.066 0.000 1.025 119 E CA 1.312 57.778 56.400 0.110 0.000 0.938 119 E CB 0.081 29.786 29.700 0.009 0.000 0.947 119 E HN -0.625 7.755 8.360 0.155 0.073 0.478 120 F N 6.731 126.550 119.950 -0.220 0.000 2.520 120 F HA 0.583 nan 4.527 nan 0.000 0.322 120 F C -1.467 174.086 175.800 -0.410 0.000 1.103 120 F CA -1.267 56.449 58.000 -0.474 0.000 0.926 120 F CB 2.876 41.537 39.000 -0.565 0.000 1.154 120 F HN -0.322 8.290 8.300 0.084 -0.262 0.453 121 I N 7.277 127.138 120.570 -1.181 0.000 2.378 121 I HA 0.258 nan 4.170 nan 0.000 0.291 121 I C -1.102 174.421 176.117 -0.989 0.000 0.992 121 I CA -2.198 58.541 61.300 -0.935 0.000 1.154 121 I CB 1.979 39.254 38.000 -1.208 0.000 1.315 121 I HN 0.894 8.074 8.210 -1.717 0.000 0.448 122 T N 8.103 122.407 114.554 -0.418 0.000 2.856 122 T HA 0.195 nan 4.350 nan 0.000 0.292 122 T C -0.964 173.677 174.700 -0.098 0.000 0.980 122 T CA -0.431 61.574 62.100 -0.159 0.000 1.091 122 T CB 0.441 69.353 68.868 0.072 0.000 0.936 122 T HN 0.226 8.310 8.240 -0.260 0.000 0.503 123 E N 5.119 125.322 120.200 0.006 0.000 2.263 123 E HA 0.304 nan 4.350 nan 0.000 0.264 123 E C -0.063 176.487 176.600 -0.084 0.000 0.923 123 E CA -1.473 54.882 56.400 -0.074 0.000 0.802 123 E CB 3.167 32.773 29.700 -0.156 0.000 1.228 123 E HN 0.403 8.849 8.360 0.144 0.000 0.417 124 G N 1.809 110.500 108.800 -0.182 0.000 3.213 124 G HA2 0.137 nan 3.960 nan 0.000 0.263 124 G HA3 0.137 nan 3.960 nan 0.000 0.263 124 G C -0.802 173.961 174.900 -0.229 0.000 0.829 124 G CA -0.433 44.591 45.100 -0.126 0.000 1.983 124 G HN 0.503 8.666 8.290 -0.213 0.000 0.616 125 F N 2.738 122.642 119.950 -0.076 0.000 2.484 125 F HA -0.078 nan 4.527 nan 0.000 0.360 125 F C -0.029 175.461 175.800 -0.517 0.000 1.101 125 F CA 0.764 58.559 58.000 -0.343 0.000 1.251 125 F CB 0.956 39.781 39.000 -0.292 0.000 1.132 125 F HN -0.587 7.781 8.300 0.184 0.042 0.570 126 T N 5.429 119.699 114.554 -0.474 0.000 2.788 126 T HA 0.179 nan 4.350 nan 0.000 0.296 126 T C -0.773 173.639 174.700 -0.481 0.000 1.009 126 T CA -0.447 61.441 62.100 -0.353 0.000 0.949 126 T CB 0.193 68.947 68.868 -0.190 0.000 0.946 126 T HN 0.143 8.102 8.240 -0.468 0.000 0.453 127 W N 6.963 128.294 121.300 0.050 0.000 2.316 127 W HA 0.157 nan 4.660 nan 0.000 0.339 127 W C -0.026 176.471 176.519 -0.037 0.000 1.002 127 W CA -1.534 55.810 57.345 -0.001 0.000 1.465 127 W CB -0.146 29.309 29.460 -0.007 0.000 1.300 127 W HN 0.379 8.566 8.180 0.013 0.000 0.378 128 T N -0.079 114.523 114.554 0.080 0.000 2.771 128 T HA 0.305 nan 4.350 nan 0.000 0.291 128 T C 0.589 175.289 174.700 -0.001 0.000 0.954 128 T CA -0.517 61.600 62.100 0.029 0.000 1.045 128 T CB -0.098 68.767 68.868 -0.005 0.000 0.917 128 T HN 0.237 8.501 8.240 0.040 0.000 0.484 129 G N 4.016 112.806 108.800 -0.016 0.000 2.184 129 G HA2 -0.302 nan 3.960 nan 0.000 0.206 129 G HA3 -0.302 nan 3.960 nan 0.000 0.206 129 G C -2.272 172.566 174.900 -0.103 0.000 0.995 129 G CA 0.108 45.175 45.100 -0.054 0.000 0.651 129 G HN 0.535 8.826 8.290 0.001 0.000 0.511 130 V N -5.774 114.082 119.914 -0.098 0.000 3.074 130 V HA 0.721 nan 4.120 nan 0.000 0.314 130 V C -0.771 175.288 176.094 -0.058 0.000 1.117 130 V CA -3.295 58.923 62.300 -0.136 0.000 1.014 130 V CB 2.182 33.842 31.823 -0.271 0.000 1.057 130 V HN -0.829 7.342 8.190 -0.032 0.000 0.438 131 T N 5.003 119.516 114.554 -0.068 0.000 2.728 131 T HA 0.292 nan 4.350 nan 0.000 0.296 131 T C -0.561 174.085 174.700 -0.091 0.000 0.940 131 T CA 0.130 62.186 62.100 -0.074 0.000 1.013 131 T CB -0.107 68.696 68.868 -0.107 0.000 0.912 131 T HN 0.382 8.474 8.240 -0.070 0.106 0.484 132 Q N 5.441 125.213 119.800 -0.047 0.000 2.316 132 Q HA 0.271 nan 4.340 nan 0.000 0.215 132 Q C 0.166 176.123 176.000 -0.072 0.000 1.020 132 Q CA 0.050 55.828 55.803 -0.041 0.000 0.970 132 Q CB 1.036 29.806 28.738 0.053 0.000 1.187 132 Q HN 0.379 8.638 8.270 -0.017 0.000 0.546 133 N N -4.452 114.220 118.700 -0.047 0.000 2.725 133 N HA -0.318 nan 4.740 nan 0.000 0.249 133 N C -0.093 175.343 175.510 -0.123 0.000 1.103 133 N CA 0.979 54.008 53.050 -0.035 0.000 0.707 133 N CB -1.201 37.289 38.487 0.005 0.000 1.043 133 N HN 0.441 9.167 8.380 -0.032 -0.365 0.553 134 G N -0.436 108.201 108.800 -0.271 0.000 2.414 134 G HA2 -0.174 nan 3.960 nan 0.000 0.236 134 G HA3 -0.174 nan 3.960 nan 0.000 0.236 134 G C -1.671 173.057 174.900 -0.287 0.000 1.293 134 G CA 0.294 45.093 45.100 -0.502 0.000 0.869 134 G HN -0.304 7.794 8.290 -0.265 0.033 0.556 135 R N -0.425 119.974 120.500 -0.168 0.000 2.869 135 R HA 0.637 nan 4.340 nan 0.000 0.263 135 R C -2.181 174.270 176.300 0.252 0.000 1.066 135 R CA -1.839 54.343 56.100 0.136 0.000 0.960 135 R CB 3.159 33.533 30.300 0.123 0.000 1.221 135 R HN -0.177 7.925 8.270 -0.279 0.000 0.474 136 S N -2.109 113.825 115.700 0.391 0.000 2.569 136 S HA 0.260 nan 4.470 nan 0.000 0.280 136 S C 0.015 174.744 174.600 0.214 0.000 1.111 136 S CA -2.035 56.397 58.200 0.387 0.000 0.887 136 S CB 2.855 66.468 63.200 0.688 0.000 1.095 136 S HN 0.702 9.192 8.310 0.390 0.054 0.476 137 N N 5.721 124.502 118.700 0.135 0.000 2.515 137 N HA -0.042 nan 4.740 nan 0.000 0.185 137 N C 0.319 175.849 175.510 0.033 0.000 1.109 137 N CA 1.354 54.446 53.050 0.070 0.000 0.903 137 N CB -0.340 38.173 38.487 0.043 0.000 0.969 137 N HN 0.554 9.018 8.380 0.140 0.000 0.450 138 A N -2.418 120.412 122.820 0.018 0.000 2.218 138 A HA 0.041 nan 4.320 nan 0.000 0.209 138 A C -0.717 176.855 177.584 -0.020 0.000 1.168 138 A CA 0.474 52.480 52.037 -0.052 0.000 0.804 138 A CB 0.412 19.303 19.000 -0.181 0.000 0.834 138 A HN -0.463 7.681 8.150 0.059 0.042 0.482 139 c N -1.939 116.680 118.600 0.031 0.000 3.169 139 c HA 0.232 nan 4.570 nan 0.000 0.232 139 c C -1.702 172.407 174.090 0.031 0.000 1.316 139 c CA -1.647 54.673 56.329 -0.015 0.000 1.545 139 c CB -1.511 40.946 42.510 -0.089 0.000 1.785 139 c HN -0.554 7.554 8.230 0.086 0.174 0.454 140 K N 3.076 123.498 120.400 0.037 0.000 2.412 140 K HA -0.188 nan 4.320 nan 0.000 0.284 140 K C -1.011 175.619 176.600 0.051 0.000 1.046 140 K CA 0.133 56.448 56.287 0.047 0.000 0.999 140 K CB 0.120 32.645 32.500 0.041 0.000 0.941 140 K HN -0.011 8.256 8.250 0.030 0.000 0.474 141 R N 8.023 128.556 120.500 0.055 0.000 2.275 141 R HA 0.067 nan 4.340 nan 0.000 0.326 141 R C -0.281 176.048 176.300 0.049 0.000 0.973 141 R CA -1.100 55.033 56.100 0.055 0.000 0.854 141 R CB 0.755 31.090 30.300 0.059 0.000 1.156 141 R HN -0.325 7.877 8.270 0.060 0.104 0.487 142 G N 8.003 116.832 108.800 0.048 0.000 2.531 142 G HA2 -0.339 nan 3.960 nan 0.000 0.274 142 G HA3 -0.339 nan 3.960 nan 0.000 0.274 142 G C -1.616 173.306 174.900 0.037 0.000 1.159 142 G CA 0.203 45.328 45.100 0.040 0.000 0.969 142 G HN 0.095 8.416 8.290 0.052 0.000 0.554 143 P HA 0.009 nan 4.420 nan 0.000 0.221 143 P C -0.385 176.934 177.300 0.031 0.000 1.155 143 P CA 0.589 63.706 63.100 0.028 0.000 0.812 143 P CB 0.644 32.359 31.700 0.024 0.000 0.801 144 G N -1.438 107.382 108.800 0.034 0.000 2.563 144 G HA2 0.042 nan 3.960 nan 0.000 0.283 144 G HA3 0.042 nan 3.960 nan 0.000 0.283 144 G C -0.375 174.553 174.900 0.047 0.000 1.309 144 G CA -1.478 43.644 45.100 0.037 0.000 1.022 144 G HN -0.661 7.611 8.290 0.035 0.039 0.501 145 S N -0.806 114.926 115.700 0.053 0.000 2.633 145 S HA 0.250 nan 4.470 nan 0.000 0.257 145 S C -0.330 174.327 174.600 0.094 0.000 1.265 145 S CA 1.857 60.103 58.200 0.077 0.000 0.980 145 S CB 0.731 63.980 63.200 0.081 0.000 1.017 145 S HN 0.138 8.475 8.310 0.044 0.000 0.577 146 G N -2.418 106.466 108.800 0.140 0.000 2.428 146 G HA2 0.131 nan 3.960 nan 0.000 0.304 146 G HA3 0.131 nan 3.960 nan 0.000 0.304 146 G C -2.996 172.075 174.900 0.285 0.000 1.303 146 G CA 0.537 45.734 45.100 0.162 0.000 0.825 146 G HN 0.009 8.446 8.290 0.168 -0.046 0.484 147 F N -2.306 117.641 119.950 -0.005 0.000 3.016 147 F HA 0.447 nan 4.527 nan 0.000 0.324 147 F C -2.064 173.649 175.800 -0.145 0.000 1.196 147 F CA -2.373 55.582 58.000 -0.075 0.000 0.929 147 F CB 3.821 42.886 39.000 0.109 0.000 1.440 147 F HN -0.217 8.209 8.300 0.209 0.000 0.505 148 F N 0.745 120.490 119.950 -0.343 0.000 2.538 148 F HA -0.006 nan 4.527 nan 0.000 0.371 148 F C 1.400 177.198 175.800 -0.003 0.000 1.087 148 F CA 0.632 58.508 58.000 -0.207 0.000 1.250 148 F CB -0.018 38.764 39.000 -0.364 0.000 1.110 148 F HN 0.060 7.674 8.300 -1.144 0.000 0.570 149 S N 5.595 121.374 115.700 0.133 0.000 2.419 149 S HA -0.370 nan 4.470 nan 0.000 0.233 149 S C 1.431 176.045 174.600 0.024 0.000 1.016 149 S CA 2.870 61.118 58.200 0.080 0.000 0.974 149 S CB -0.033 63.181 63.200 0.024 0.000 0.786 149 S HN 0.747 9.003 8.310 0.108 0.120 0.492 150 R N -0.582 119.897 120.500 -0.034 0.000 2.359 150 R HA 0.182 nan 4.340 nan 0.000 0.231 150 R C -1.798 174.543 176.300 0.069 0.000 0.913 150 R CA -0.697 55.285 56.100 -0.197 0.000 1.075 150 R CB 0.138 30.194 30.300 -0.407 0.000 1.087 150 R HN -0.642 7.620 8.270 0.022 0.021 0.515 151 L N -2.778 118.568 121.223 0.205 0.000 2.333 151 L HA 0.470 nan 4.340 nan 0.000 0.263 151 L C -2.416 174.666 176.870 0.354 0.000 1.014 151 L CA -1.462 53.553 54.840 0.290 0.000 0.820 151 L CB 3.717 45.958 42.059 0.304 0.000 1.352 151 L HN -0.533 7.774 8.230 0.244 0.069 0.421 152 N N -0.225 118.622 118.700 0.244 0.000 2.540 152 N HA 0.265 nan 4.740 nan 0.000 0.275 152 N C -2.216 173.316 175.510 0.038 0.000 1.053 152 N CA -0.970 52.160 53.050 0.133 0.000 0.876 152 N CB 2.049 40.583 38.487 0.079 0.000 1.284 152 N HN 0.324 8.820 8.380 0.192 0.000 0.518 153 W N 7.162 128.279 121.300 -0.305 0.000 2.437 153 W HA 0.255 nan 4.660 nan 0.000 0.312 153 W C -1.968 174.388 176.519 -0.271 0.000 1.242 153 W CA -2.073 55.029 57.345 -0.406 0.000 1.340 153 W CB 0.058 28.993 29.460 -0.875 0.000 1.327 153 W HN 0.383 8.543 8.180 -0.034 0.000 0.476 154 L N 8.768 130.066 121.223 0.124 0.000 2.307 154 L HA 0.502 nan 4.340 nan 0.000 0.282 154 L C -1.090 175.896 176.870 0.192 0.000 1.051 154 L CA -0.510 54.338 54.840 0.014 0.000 0.804 154 L CB 0.264 42.270 42.059 -0.088 0.000 1.197 154 L HN -0.416 7.948 8.230 0.224 0.000 0.431 155 T N -2.320 112.244 114.554 0.017 0.000 2.858 155 T HA 0.674 nan 4.350 nan 0.000 0.285 155 T C -0.593 174.173 174.700 0.110 0.000 1.052 155 T CA -2.237 59.879 62.100 0.025 0.000 1.009 155 T CB 2.835 71.499 68.868 -0.340 0.000 1.241 155 T HN 0.445 8.626 8.240 -0.097 0.000 0.542 156 K N -0.190 120.278 120.400 0.114 0.000 2.276 156 K HA 0.159 nan 4.320 nan 0.000 0.259 156 K C -0.439 176.160 176.600 -0.002 0.000 1.001 156 K CA 0.160 56.517 56.287 0.117 0.000 0.927 156 K CB 0.410 32.972 32.500 0.103 0.000 0.969 156 K HN 0.033 8.289 8.250 0.010 0.000 0.490 157 S N 1.650 117.344 115.700 -0.009 0.000 2.438 157 S HA 0.144 nan 4.470 nan 0.000 0.316 157 S C 0.236 174.830 174.600 -0.011 0.000 1.084 157 S CA -1.282 56.904 58.200 -0.024 0.000 1.107 157 S CB 0.568 63.749 63.200 -0.030 0.000 0.981 157 S HN -0.152 8.159 8.310 0.001 0.000 0.466 158 G N 8.148 116.937 108.800 -0.017 0.000 3.099 158 G HA2 -0.462 nan 3.960 nan 0.000 0.331 158 G HA3 -0.462 nan 3.960 nan 0.000 0.331 158 G C -0.074 174.825 174.900 -0.002 0.000 1.216 158 G CA 1.978 47.072 45.100 -0.011 0.000 0.977 158 G HN 0.570 8.843 8.290 -0.028 0.000 0.600 159 S N 3.474 119.180 115.700 0.010 0.000 2.730 159 S HA 0.253 nan 4.470 nan 0.000 0.244 159 S C -0.891 173.733 174.600 0.040 0.000 1.022 159 S CA -0.487 57.725 58.200 0.020 0.000 1.014 159 S CB 1.726 64.935 63.200 0.015 0.000 0.963 159 S HN -0.143 8.173 8.310 0.009 0.000 0.540 160 T N 1.451 116.035 114.554 0.051 0.000 2.923 160 T HA 0.348 nan 4.350 nan 0.000 0.311 160 T C -3.131 171.646 174.700 0.129 0.000 1.183 160 T CA -0.344 61.806 62.100 0.083 0.000 1.020 160 T CB 2.830 71.729 68.868 0.052 0.000 1.165 160 T HN -0.341 7.920 8.240 0.036 0.000 0.482 161 Y N 3.695 124.019 120.300 0.040 0.000 2.338 161 Y HA 0.403 nan 4.550 nan 0.000 0.328 161 Y C -2.552 173.379 175.900 0.053 0.000 0.965 161 Y CA -3.686 54.448 58.100 0.057 0.000 1.208 161 Y CB 1.931 40.446 38.460 0.092 0.000 1.132 161 Y HN 0.330 8.758 8.280 0.247 0.000 0.469 162 P HA 0.023 nan 4.420 nan 0.000 0.286 162 P C -1.682 175.697 177.300 0.131 0.000 1.293 162 P CA -0.887 62.242 63.100 0.047 0.000 0.770 162 P CB 0.956 32.640 31.700 -0.028 0.000 1.206 163 V N -1.011 118.962 119.914 0.099 0.000 2.385 163 V HA 0.017 nan 4.120 nan 0.000 0.269 163 V C -0.094 176.049 176.094 0.081 0.000 1.043 163 V CA -0.335 62.034 62.300 0.115 0.000 0.906 163 V CB -0.273 31.595 31.823 0.074 0.000 0.995 163 V HN -0.048 8.182 8.190 0.066 0.000 0.467 164 L N 8.708 130.000 121.223 0.116 0.000 2.380 164 L HA 0.107 nan 4.340 nan 0.000 0.273 164 L C -0.721 176.208 176.870 0.099 0.000 1.138 164 L CA 0.017 54.934 54.840 0.127 0.000 0.832 164 L CB 0.920 43.117 42.059 0.230 0.000 1.124 164 L HN 0.746 9.084 8.230 0.181 0.000 0.454 165 N N 3.361 122.097 118.700 0.061 0.000 2.710 165 N HA 0.163 nan 4.740 nan 0.000 0.244 165 N C -1.253 174.249 175.510 -0.014 0.000 1.321 165 N CA -0.061 53.000 53.050 0.019 0.000 0.758 165 N CB 0.905 39.394 38.487 0.004 0.000 1.284 165 N HN -0.028 8.382 8.380 0.050 0.000 0.530 166 V N -0.144 119.757 119.914 -0.021 0.000 2.975 166 V HA 0.734 nan 4.120 nan 0.000 0.318 166 V C -2.385 173.685 176.094 -0.041 0.000 1.077 166 V CA -2.658 59.593 62.300 -0.083 0.000 1.000 166 V CB 3.857 35.542 31.823 -0.229 0.000 1.066 166 V HN 0.482 8.684 8.190 0.020 0.000 0.452 167 T N 2.370 116.895 114.554 -0.048 0.000 2.916 167 T HA 0.556 nan 4.350 nan 0.000 0.305 167 T C -1.829 172.833 174.700 -0.063 0.000 1.119 167 T CA 0.075 62.151 62.100 -0.041 0.000 1.008 167 T CB 1.369 70.204 68.868 -0.055 0.000 1.129 167 T HN -0.096 8.094 8.240 -0.082 0.000 0.480 168 M N 6.272 125.841 119.600 -0.052 0.000 2.122 168 M HA 0.604 nan 4.480 nan 0.000 0.269 168 M C -2.920 173.354 176.300 -0.044 0.000 0.954 168 M CA -2.783 52.460 55.300 -0.095 0.000 0.998 168 M CB 3.870 36.406 32.600 -0.107 0.000 1.755 168 M HN 0.581 8.849 8.290 -0.036 0.000 0.459 169 P HA 0.230 nan 4.420 nan 0.000 0.275 169 P C -2.196 175.067 177.300 -0.061 0.000 1.227 169 P CA -0.561 62.507 63.100 -0.053 0.000 0.781 169 P CB 0.674 32.335 31.700 -0.065 0.000 0.906 170 N N 1.305 119.963 118.700 -0.070 0.000 2.500 170 N HA 0.062 nan 4.740 nan 0.000 0.236 170 N C 0.004 175.413 175.510 -0.168 0.000 1.022 170 N CA -1.273 51.693 53.050 -0.141 0.000 0.935 170 N CB 0.693 39.099 38.487 -0.135 0.000 1.147 170 N HN 0.145 8.492 8.380 -0.054 0.000 0.512 171 N N 4.883 123.469 118.700 -0.191 0.000 2.254 171 N HA 0.025 nan 4.740 nan 0.000 0.190 171 N C -0.240 175.141 175.510 -0.215 0.000 1.107 171 N CA 0.390 53.342 53.050 -0.163 0.000 0.869 171 N CB 1.585 40.004 38.487 -0.114 0.000 0.983 171 N HN 0.275 8.529 8.380 -0.209 0.000 0.487 172 D N 0.421 120.598 120.400 -0.372 0.000 2.447 172 D HA 0.127 nan 4.640 nan 0.000 0.265 172 D C -1.099 174.919 176.300 -0.469 0.000 1.250 172 D CA -0.225 53.470 54.000 -0.508 0.000 1.046 172 D CB 0.772 40.911 40.800 -1.102 0.000 1.095 172 D HN -0.511 7.745 8.370 -0.436 -0.148 0.555 173 N N -1.595 116.862 118.700 -0.405 0.000 2.389 173 N HA 0.062 nan 4.740 nan 0.000 0.260 173 N C -1.585 173.892 175.510 -0.055 0.000 1.191 173 N CA -0.244 52.709 53.050 -0.162 0.000 0.885 173 N CB -0.316 38.157 38.487 -0.023 0.000 1.162 173 N HN 0.251 8.389 8.380 -0.403 0.000 0.512 174 F N -3.791 116.134 119.950 -0.041 0.000 2.643 174 F HA 0.220 nan 4.527 nan 0.000 0.314 174 F C -1.837 173.927 175.800 -0.059 0.000 1.096 174 F CA -2.101 55.877 58.000 -0.037 0.000 0.953 174 F CB 2.113 41.099 39.000 -0.024 0.000 1.345 174 F HN -0.847 6.854 8.300 -0.883 0.069 0.468 175 D N 0.418 120.961 120.400 0.238 0.000 2.341 175 D HA 0.116 nan 4.640 nan 0.000 0.245 175 D C -0.843 175.564 176.300 0.179 0.000 1.106 175 D CA 0.046 54.129 54.000 0.137 0.000 0.905 175 D CB 1.112 41.985 40.800 0.122 0.000 1.202 175 D HN 0.080 8.596 8.370 0.243 0.000 0.426 176 K N -0.189 120.236 120.400 0.041 0.000 2.270 176 K HA 0.707 nan 4.320 nan 0.000 0.255 176 K C -1.461 175.159 176.600 0.032 0.000 0.936 176 K CA -1.278 54.960 56.287 -0.083 0.000 0.809 176 K CB 2.954 35.176 32.500 -0.463 0.000 1.131 176 K HN 0.190 8.465 8.250 0.042 0.000 0.427 177 L N 4.791 126.081 121.223 0.112 0.000 2.272 177 L HA 0.533 nan 4.340 nan 0.000 0.289 177 L C -2.135 174.885 176.870 0.250 0.000 1.032 177 L CA -0.994 53.986 54.840 0.234 0.000 0.810 177 L CB 1.908 44.108 42.059 0.234 0.000 1.205 177 L HN 0.362 8.703 8.230 0.184 0.000 0.422 178 Y N 7.291 127.888 120.300 0.495 0.000 2.331 178 Y HA 0.277 nan 4.550 nan 0.000 0.338 178 Y C -1.116 175.118 175.900 0.558 0.000 0.976 178 Y CA -1.098 57.334 58.100 0.555 0.000 1.137 178 Y CB 1.884 40.654 38.460 0.516 0.000 1.172 178 Y HN 1.068 9.714 8.280 0.610 0.000 0.478 179 I N 5.188 126.149 120.570 0.652 0.000 2.315 179 I HA 0.331 nan 4.170 nan 0.000 0.291 179 I C -1.148 175.223 176.117 0.424 0.000 1.006 179 I CA -1.956 59.573 61.300 0.382 0.000 1.265 179 I CB -0.340 37.808 38.000 0.246 0.000 1.387 179 I HN 0.399 9.054 8.210 0.741 0.000 0.475 180 W N 2.221 123.655 121.300 0.224 0.000 3.165 180 W HA 0.766 nan 4.660 nan 0.000 0.351 180 W C -2.531 174.067 176.519 0.131 0.000 1.164 180 W CA -1.992 55.439 57.345 0.143 0.000 1.074 180 W CB 2.426 31.952 29.460 0.111 0.000 1.499 180 W HN 0.128 8.163 8.180 -0.242 0.000 0.600 181 G N -3.354 105.727 108.800 0.468 0.000 2.619 181 G HA2 0.724 nan 3.960 nan 0.000 0.305 181 G HA3 0.724 nan 3.960 nan 0.000 0.305 181 G C -3.371 171.719 174.900 0.317 0.000 1.330 181 G CA -0.298 44.971 45.100 0.281 0.000 0.789 181 G HN 0.114 8.734 8.290 0.550 0.000 0.487 182 I N -1.500 119.167 120.570 0.161 0.000 2.722 182 I HA 0.611 nan 4.170 nan 0.000 0.295 182 I C -2.619 173.399 176.117 -0.165 0.000 1.161 182 I CA -1.904 59.393 61.300 -0.005 0.000 1.032 182 I CB 3.924 41.924 38.000 0.000 0.000 1.244 182 I HN -0.082 8.212 8.210 0.140 0.000 0.421 183 H N 9.153 128.019 119.070 -0.340 0.000 2.517 183 H HA 0.346 nan 4.556 nan 0.000 0.317 183 H C -1.454 173.678 175.328 -0.327 0.000 1.080 183 H CA -1.450 54.419 56.048 -0.299 0.000 1.301 183 H CB 1.971 31.613 29.762 -0.201 0.000 1.425 183 H HN 0.282 8.355 8.280 -0.170 0.105 0.471 184 H N 7.688 126.583 119.070 -0.292 0.000 2.641 184 H HA 0.391 nan 4.556 nan 0.000 0.295 184 H C -2.138 172.961 175.328 -0.382 0.000 1.070 184 H CA -2.106 53.808 56.048 -0.222 0.000 1.257 184 H CB 0.760 30.473 29.762 -0.082 0.000 1.393 184 H HN 0.646 8.720 8.280 -0.343 0.000 0.464 185 P HA 0.109 nan 4.420 nan 0.000 0.274 185 P C -0.193 177.138 177.300 0.051 0.000 1.246 185 P CA -0.283 62.791 63.100 -0.043 0.000 0.795 185 P CB 1.098 32.892 31.700 0.156 0.000 1.006 186 S N -0.576 115.179 115.700 0.092 0.000 2.425 186 S HA 0.011 nan 4.470 nan 0.000 0.225 186 S C -0.353 174.298 174.600 0.085 0.000 1.024 186 S CA 2.053 60.306 58.200 0.088 0.000 0.951 186 S CB 0.905 64.167 63.200 0.103 0.000 0.796 186 S HN 0.356 9.080 8.310 0.127 -0.337 0.498 187 T N -4.417 110.194 114.554 0.095 0.000 2.906 187 T HA 0.328 nan 4.350 nan 0.000 0.295 187 T C 0.170 174.921 174.700 0.084 0.000 1.075 187 T CA -2.006 60.143 62.100 0.082 0.000 1.005 187 T CB 3.536 72.452 68.868 0.080 0.000 1.136 187 T HN -0.921 7.386 8.240 0.112 0.000 0.498 188 N N 2.413 121.155 118.700 0.069 0.000 2.223 188 N HA -0.423 nan 4.740 nan 0.000 0.185 188 N C 1.564 177.114 175.510 0.067 0.000 1.016 188 N CA 3.982 57.072 53.050 0.067 0.000 0.863 188 N CB -0.142 38.376 38.487 0.052 0.000 0.983 188 N HN 0.543 8.959 8.380 0.060 0.000 0.429 189 Q N 0.150 119.986 119.800 0.061 0.000 2.020 189 Q HA -0.291 nan 4.340 nan 0.000 0.202 189 Q C 1.653 177.688 176.000 0.059 0.000 0.982 189 Q CA 3.605 59.440 55.803 0.052 0.000 0.838 189 Q CB -0.338 28.429 28.738 0.048 0.000 0.899 189 Q HN 0.290 8.582 8.270 0.060 0.013 0.423 190 E N -0.519 119.730 120.200 0.082 0.000 2.097 190 E HA -0.484 nan 4.350 nan 0.000 0.196 190 E C 2.085 178.749 176.600 0.106 0.000 1.000 190 E CA 3.085 59.547 56.400 0.103 0.000 0.804 190 E CB -0.200 29.594 29.700 0.157 0.000 0.740 190 E HN -0.301 8.111 8.360 0.087 0.000 0.454 191 Q N -1.200 118.686 119.800 0.143 0.000 2.030 191 Q HA -0.320 nan 4.340 nan 0.000 0.204 191 Q C 2.365 178.437 176.000 0.120 0.000 0.986 191 Q CA 3.099 59.025 55.803 0.206 0.000 0.843 191 Q CB -0.252 28.588 28.738 0.171 0.000 0.904 191 Q HN -0.191 8.071 8.270 0.128 0.085 0.420 192 T N -2.931 111.663 114.554 0.067 0.000 2.942 192 T HA -0.119 nan 4.350 nan 0.000 0.265 192 T C 3.011 177.705 174.700 -0.011 0.000 1.062 192 T CA 3.581 65.703 62.100 0.036 0.000 1.139 192 T CB -0.838 68.052 68.868 0.037 0.000 0.883 192 T HN -0.151 8.131 8.240 0.069 0.000 0.468 193 S N 4.460 120.145 115.700 -0.026 0.000 2.359 193 S HA -0.294 nan 4.470 nan 0.000 0.224 193 S C 1.484 175.996 174.600 -0.146 0.000 1.035 193 S CA 3.599 61.763 58.200 -0.060 0.000 1.018 193 S CB -0.496 62.679 63.200 -0.042 0.000 0.876 193 S HN 0.270 8.580 8.310 -0.000 0.000 0.448 194 L N -2.857 118.197 121.223 -0.282 0.000 2.102 194 L HA -0.103 nan 4.340 nan 0.000 0.202 194 L C 1.588 178.093 176.870 -0.608 0.000 1.076 194 L CA 2.993 57.471 54.840 -0.603 0.000 0.761 194 L CB 0.818 42.222 42.059 -1.093 0.000 0.921 194 L HN -0.286 7.810 8.230 -0.224 0.000 0.444 195 Y N -6.631 113.666 120.300 -0.005 0.000 2.481 195 Y HA 0.033 nan 4.550 nan 0.000 0.247 195 Y C 0.845 176.703 175.900 -0.069 0.000 1.151 195 Y CA 0.324 58.354 58.100 -0.117 0.000 1.238 195 Y CB -0.367 37.944 38.460 -0.249 0.000 1.179 195 Y HN 0.184 8.283 8.280 -0.302 0.000 0.524 196 V N -2.404 117.545 119.914 0.058 0.000 0.595 196 V HA -0.641 nan 4.120 nan 0.000 0.092 196 V C 0.516 176.647 176.094 0.062 0.000 1.786 196 V CA 2.967 65.305 62.300 0.062 0.000 3.384 196 V CB -1.137 30.742 31.823 0.094 0.000 0.670 196 V HN -0.369 7.738 8.190 0.002 0.085 0.691 197 Q N -0.299 119.537 119.800 0.059 0.000 2.310 197 Q HA -0.098 nan 4.340 nan 0.000 0.315 197 Q C -0.315 175.712 176.000 0.046 0.000 1.081 197 Q CA 0.387 56.214 55.803 0.041 0.000 0.981 197 Q CB 0.474 29.219 28.738 0.012 0.000 1.184 197 Q HN -0.167 8.102 8.270 0.066 0.041 0.389 198 A N 3.253 126.096 122.820 0.039 0.000 2.235 198 A HA -0.044 nan 4.320 nan 0.000 0.208 198 A C -0.804 176.802 177.584 0.037 0.000 1.172 198 A CA 1.165 53.228 52.037 0.044 0.000 0.786 198 A CB 0.175 19.198 19.000 0.037 0.000 0.804 198 A HN 0.179 8.349 8.150 0.035 0.000 0.479 199 S N -3.080 112.632 115.700 0.019 0.000 2.737 199 S HA 0.114 nan 4.470 nan 0.000 0.269 199 S C -0.647 173.935 174.600 -0.030 0.000 1.150 199 S CA -0.323 57.879 58.200 0.004 0.000 1.077 199 S CB 0.994 64.198 63.200 0.007 0.000 1.075 199 S HN -0.748 7.507 8.310 0.014 0.064 0.476 200 G N 2.833 111.593 108.800 -0.066 0.000 2.621 200 G HA2 0.248 nan 3.960 nan 0.000 0.271 200 G HA3 0.248 nan 3.960 nan 0.000 0.271 200 G C -1.988 172.849 174.900 -0.105 0.000 1.236 200 G CA -0.382 44.633 45.100 -0.142 0.000 0.958 200 G HN 0.119 8.380 8.290 -0.049 0.000 0.512 201 R N -1.882 118.545 120.500 -0.122 0.000 2.633 201 R HA 0.243 nan 4.340 nan 0.000 0.255 201 R C -2.190 174.048 176.300 -0.104 0.000 1.106 201 R CA 0.335 56.383 56.100 -0.088 0.000 0.959 201 R CB 3.173 33.438 30.300 -0.059 0.000 1.259 201 R HN -0.358 7.811 8.270 -0.169 0.000 0.453 202 V N 6.350 126.197 119.914 -0.112 0.000 2.531 202 V HA 0.658 nan 4.120 nan 0.000 0.301 202 V C -2.026 173.952 176.094 -0.194 0.000 1.034 202 V CA -0.975 61.229 62.300 -0.159 0.000 0.865 202 V CB 3.251 34.982 31.823 -0.152 0.000 0.995 202 V HN 0.692 8.824 8.190 -0.096 0.000 0.424 203 T N 9.334 123.753 114.554 -0.224 0.000 2.847 203 T HA 0.626 nan 4.350 nan 0.000 0.291 203 T C -1.999 172.510 174.700 -0.318 0.000 0.998 203 T CA -0.568 61.403 62.100 -0.215 0.000 0.967 203 T CB 1.283 70.074 68.868 -0.128 0.000 0.954 203 T HN 0.602 8.720 8.240 -0.203 0.000 0.441 204 V N 7.503 127.177 119.914 -0.400 0.000 2.495 204 V HA 0.837 nan 4.120 nan 0.000 0.298 204 V C -1.964 174.008 176.094 -0.204 0.000 1.031 204 V CA -1.690 60.342 62.300 -0.447 0.000 0.871 204 V CB 2.169 33.449 31.823 -0.906 0.000 0.988 204 V HN 0.826 8.820 8.190 -0.327 0.000 0.432 205 S N 5.651 121.265 115.700 -0.144 0.000 2.638 205 S HA 0.868 nan 4.470 nan 0.000 0.274 205 S C -1.449 173.124 174.600 -0.044 0.000 1.157 205 S CA -1.320 56.838 58.200 -0.070 0.000 0.826 205 S CB 3.308 66.469 63.200 -0.066 0.000 1.139 205 S HN 0.521 8.731 8.310 -0.167 0.000 0.474 206 T N -4.423 110.122 114.554 -0.016 0.000 2.716 206 T HA 0.604 nan 4.350 nan 0.000 0.286 206 T C 0.939 175.636 174.700 -0.005 0.000 1.052 206 T CA -1.528 60.571 62.100 -0.001 0.000 1.024 206 T CB 2.814 71.699 68.868 0.029 0.000 1.349 206 T HN 0.470 8.702 8.240 -0.014 0.000 0.525 207 R N -0.571 119.928 120.500 -0.001 0.000 2.152 207 R HA -0.193 nan 4.340 nan 0.000 0.232 207 R C 1.592 177.893 176.300 0.001 0.000 1.117 207 R CA 2.804 58.902 56.100 -0.004 0.000 0.981 207 R CB 0.214 30.512 30.300 -0.004 0.000 0.870 207 R HN 0.358 9.095 8.270 0.003 -0.465 0.451 208 R N -3.292 117.214 120.500 0.009 0.000 2.189 208 R HA -0.021 nan 4.340 nan 0.000 0.203 208 R C 0.078 176.384 176.300 0.009 0.000 1.012 208 R CA 1.046 57.154 56.100 0.012 0.000 1.015 208 R CB 0.731 31.045 30.300 0.023 0.000 0.938 208 R HN 0.108 8.351 8.270 0.013 0.035 0.472 209 S N -2.868 112.836 115.700 0.007 0.000 2.671 209 S HA 0.311 nan 4.470 nan 0.000 0.277 209 S C -2.259 172.336 174.600 -0.009 0.000 1.165 209 S CA -1.152 57.049 58.200 0.001 0.000 0.822 209 S CB 2.562 65.765 63.200 0.005 0.000 1.150 209 S HN -0.599 7.714 8.310 0.006 0.000 0.479 210 Q N -3.642 116.149 119.800 -0.015 0.000 2.386 210 Q HA 0.569 nan 4.340 nan 0.000 0.274 210 Q C -1.737 174.250 176.000 -0.022 0.000 1.011 210 Q CA -0.510 55.277 55.803 -0.028 0.000 0.867 210 Q CB 3.360 32.078 28.738 -0.034 0.000 1.409 210 Q HN 0.039 8.301 8.270 -0.013 0.000 0.395 211 Q N 0.960 120.745 119.800 -0.025 0.000 2.321 211 Q HA 0.401 nan 4.340 nan 0.000 0.270 211 Q C -1.859 174.109 176.000 -0.054 0.000 1.032 211 Q CA -0.491 55.307 55.803 -0.008 0.000 0.784 211 Q CB 4.347 33.142 28.738 0.094 0.000 1.264 211 Q HN 0.611 8.850 8.270 -0.051 0.000 0.448 212 T N 6.120 120.639 114.554 -0.057 0.000 2.792 212 T HA 0.717 nan 4.350 nan 0.000 0.280 212 T C -0.973 173.685 174.700 -0.071 0.000 0.990 212 T CA -0.703 61.352 62.100 -0.074 0.000 0.960 212 T CB 0.696 69.529 68.868 -0.058 0.000 0.939 212 T HN 0.070 8.284 8.240 -0.044 0.000 0.439 213 I N 6.335 126.852 120.570 -0.087 0.000 2.530 213 I HA 0.365 nan 4.170 nan 0.000 0.297 213 I C -1.973 174.123 176.117 -0.036 0.000 1.011 213 I CA -1.748 59.506 61.300 -0.076 0.000 1.107 213 I CB 3.771 41.663 38.000 -0.181 0.000 1.285 213 I HN 0.905 9.059 8.210 -0.094 0.000 0.436 214 I N -0.346 120.227 120.570 0.005 0.000 2.530 214 I HA 0.673 nan 4.170 nan 0.000 0.297 214 I C -2.134 174.020 176.117 0.062 0.000 1.011 214 I CA -3.850 57.454 61.300 0.005 0.000 1.107 214 I CB 1.990 39.994 38.000 0.006 0.000 1.285 214 I HN -0.107 8.121 8.210 0.030 0.000 0.436 215 P HA 0.089 nan 4.420 nan 0.000 0.274 215 P C -2.201 175.248 177.300 0.248 0.000 1.260 215 P CA -0.436 62.736 63.100 0.120 0.000 0.793 215 P CB 0.795 32.462 31.700 -0.055 0.000 1.048 216 N N -1.554 117.415 118.700 0.449 0.000 2.519 216 N HA 0.264 nan 4.740 nan 0.000 0.286 216 N C -0.948 174.630 175.510 0.113 0.000 1.079 216 N CA -0.437 52.701 53.050 0.147 0.000 0.878 216 N CB 3.135 41.604 38.487 -0.030 0.000 1.375 216 N HN 0.172 9.160 8.380 1.014 0.000 0.514 217 I N 2.669 123.285 120.570 0.076 0.000 2.428 217 I HA 0.269 nan 4.170 nan 0.000 0.289 217 I C 0.142 176.286 176.117 0.044 0.000 1.019 217 I CA 0.504 61.844 61.300 0.067 0.000 1.351 217 I CB 0.614 38.654 38.000 0.067 0.000 1.412 217 I HN 0.388 8.637 8.210 0.065 0.000 0.513 218 G N 5.384 114.211 108.800 0.045 0.000 2.340 218 G HA2 -0.111 nan 3.960 nan 0.000 0.300 218 G HA3 -0.111 nan 3.960 nan 0.000 0.300 218 G C -2.680 172.245 174.900 0.042 0.000 1.488 218 G CA -0.287 44.834 45.100 0.035 0.000 0.878 218 G HN -0.084 8.239 8.290 0.054 0.000 0.618 219 S N 0.538 116.266 115.700 0.046 0.000 2.523 219 S HA 0.501 nan 4.470 nan 0.000 0.275 219 S C -0.525 174.103 174.600 0.047 0.000 1.281 219 S CA -0.285 57.951 58.200 0.060 0.000 1.050 219 S CB 0.886 64.129 63.200 0.071 0.000 0.937 219 S HN 0.020 8.355 8.310 0.041 0.000 0.492 220 R N 4.249 124.781 120.500 0.053 0.000 2.810 220 R HA 0.572 nan 4.340 nan 0.000 0.245 220 R C -2.229 174.115 176.300 0.073 0.000 1.168 220 R CA -2.860 53.264 56.100 0.041 0.000 1.096 220 R CB -0.172 30.142 30.300 0.023 0.000 1.259 220 R HN -0.340 7.968 8.270 0.063 0.000 0.518 221 P HA -0.038 nan 4.420 nan 0.000 0.271 221 P C -0.819 176.579 177.300 0.163 0.000 1.216 221 P CA -0.500 62.665 63.100 0.108 0.000 0.776 221 P CB 0.460 32.201 31.700 0.068 0.000 0.881 222 W N 2.460 123.753 121.300 -0.012 0.000 2.505 222 W HA -0.087 nan 4.660 nan 0.000 0.332 222 W C -1.434 175.072 176.519 -0.022 0.000 1.434 222 W CA 1.383 58.720 57.345 -0.014 0.000 1.320 222 W CB 0.415 29.869 29.460 -0.010 0.000 1.363 222 W HN 0.076 8.470 8.180 0.357 0.000 0.565 223 V N 9.589 129.436 119.914 -0.112 0.000 2.482 223 V HA 0.178 nan 4.120 nan 0.000 0.295 223 V C -0.732 175.192 176.094 -0.284 0.000 1.026 223 V CA -0.904 61.328 62.300 -0.113 0.000 0.856 223 V CB 2.305 34.081 31.823 -0.077 0.000 1.001 223 V HN 0.648 8.685 8.190 -0.256 0.000 0.424 224 R N 7.233 127.607 120.500 -0.210 0.000 3.322 224 R HA -0.383 nan 4.340 nan 0.000 0.253 224 R C -0.436 175.607 176.300 -0.428 0.000 0.987 224 R CA 0.568 56.533 56.100 -0.225 0.000 0.666 224 R CB -1.451 28.756 30.300 -0.154 0.000 1.072 224 R HN 0.800 9.022 8.270 -0.080 0.000 0.447 225 G N -6.416 101.875 108.800 -0.850 0.000 2.199 225 G HA2 -0.397 nan 3.960 nan 0.000 0.254 225 G HA3 -0.397 nan 3.960 nan 0.000 0.254 225 G C -1.121 172.850 174.900 -1.548 0.000 0.982 225 G CA 0.070 44.398 45.100 -1.287 0.000 0.632 225 G HN -0.134 7.575 8.290 -0.948 0.012 0.529 226 L N -0.846 119.771 121.223 -1.011 0.000 2.334 226 L HA 0.330 nan 4.340 nan 0.000 0.273 226 L C -0.006 176.655 176.870 -0.349 0.000 1.013 226 L CA -1.189 53.297 54.840 -0.590 0.000 0.816 226 L CB 1.923 43.696 42.059 -0.477 0.000 1.278 226 L HN -0.378 7.157 8.230 -0.844 0.189 0.431 227 S N 0.939 116.565 115.700 -0.122 0.000 2.523 227 S HA 0.019 nan 4.470 nan 0.000 0.217 227 S C -0.388 174.235 174.600 0.039 0.000 0.996 227 S CA 0.763 58.976 58.200 0.022 0.000 0.921 227 S CB 0.770 64.038 63.200 0.113 0.000 0.829 227 S HN 0.605 8.855 8.310 -0.100 0.000 0.495 228 S N 2.920 118.653 115.700 0.054 0.000 2.655 228 S HA 0.387 nan 4.470 nan 0.000 0.265 228 S C -0.597 174.106 174.600 0.171 0.000 1.240 228 S CA 0.395 58.668 58.200 0.122 0.000 0.986 228 S CB 1.003 64.356 63.200 0.254 0.000 0.985 228 S HN -0.246 8.081 8.310 0.029 0.000 0.562 229 R N -2.410 118.228 120.500 0.230 0.000 2.707 229 R HA 0.652 nan 4.340 nan 0.000 0.272 229 R C -2.060 174.444 176.300 0.339 0.000 1.011 229 R CA -2.117 54.162 56.100 0.300 0.000 0.893 229 R CB 4.327 34.751 30.300 0.207 0.000 1.233 229 R HN -0.120 8.228 8.270 0.130 0.000 0.464 230 I N -2.805 117.973 120.570 0.346 0.000 2.530 230 I HA 0.829 nan 4.170 nan 0.000 0.297 230 I C -1.445 174.796 176.117 0.206 0.000 1.011 230 I CA -2.342 59.074 61.300 0.194 0.000 1.107 230 I CB 2.646 40.693 38.000 0.077 0.000 1.285 230 I HN 0.303 8.760 8.210 0.410 0.000 0.436 231 S N 3.826 119.629 115.700 0.171 0.000 2.489 231 S HA 0.637 nan 4.470 nan 0.000 0.291 231 S C -0.943 173.608 174.600 -0.082 0.000 1.151 231 S CA -0.959 57.298 58.200 0.095 0.000 1.082 231 S CB 1.309 64.633 63.200 0.206 0.000 1.019 231 S HN 0.126 8.507 8.310 0.118 0.000 0.492 232 I N 3.783 124.201 120.570 -0.253 0.000 2.440 232 I HA 0.368 nan 4.170 nan 0.000 0.294 232 I C -1.426 174.259 176.117 -0.720 0.000 0.995 232 I CA -1.362 59.728 61.300 -0.350 0.000 1.306 232 I CB -0.254 37.592 38.000 -0.257 0.000 1.407 232 I HN 0.336 8.444 8.210 -0.170 0.000 0.501 233 Y N 4.023 123.975 120.300 -0.580 0.000 2.665 233 Y HA 0.303 nan 4.550 nan 0.000 0.336 233 Y C -1.815 173.704 175.900 -0.635 0.000 1.085 233 Y CA -1.654 55.963 58.100 -0.804 0.000 1.096 233 Y CB 4.582 42.054 38.460 -1.647 0.000 1.301 233 Y HN 0.458 8.433 8.280 -0.508 0.000 0.493 234 W N -3.910 117.198 121.300 -0.320 0.000 3.167 234 W HA 0.620 nan 4.660 nan 0.000 0.324 234 W C -2.139 174.514 176.519 0.224 0.000 1.230 234 W CA -1.865 55.448 57.345 -0.054 0.000 1.184 234 W CB 2.964 32.399 29.460 -0.041 0.000 1.414 234 W HN -0.026 7.836 8.180 -0.530 0.000 0.551 235 T N 2.408 117.316 114.554 0.590 0.000 2.971 235 T HA 0.323 nan 4.350 nan 0.000 0.304 235 T C -1.909 173.114 174.700 0.538 0.000 1.038 235 T CA -0.377 61.998 62.100 0.459 0.000 1.007 235 T CB 2.787 71.954 68.868 0.499 0.000 1.055 235 T HN 0.603 9.265 8.240 0.703 0.000 0.451 236 I N 4.805 125.637 120.570 0.435 0.000 2.392 236 I HA 0.691 nan 4.170 nan 0.000 0.295 236 I C -0.775 175.512 176.117 0.284 0.000 0.985 236 I CA -0.542 60.983 61.300 0.374 0.000 1.221 236 I CB 1.967 40.178 38.000 0.351 0.000 1.366 236 I HN 0.207 8.614 8.210 0.330 0.000 0.467 237 V N 8.319 128.385 119.914 0.254 0.000 2.378 237 V HA 0.275 nan 4.120 nan 0.000 0.288 237 V C -1.114 175.035 176.094 0.092 0.000 1.016 237 V CA -1.563 60.850 62.300 0.189 0.000 0.840 237 V CB 1.442 33.431 31.823 0.276 0.000 0.994 237 V HN 0.973 9.195 8.190 0.232 0.108 0.431 238 K N 7.083 127.521 120.400 0.064 0.000 2.138 238 K HA 0.318 nan 4.320 nan 0.000 0.251 238 K C -2.355 174.229 176.600 -0.027 0.000 1.015 238 K CA -2.016 54.287 56.287 0.027 0.000 0.917 238 K CB -0.063 32.458 32.500 0.035 0.000 1.021 238 K HN 0.340 8.634 8.250 0.072 0.000 0.485 239 P HA -0.243 nan 4.420 nan 0.000 0.264 239 P C -0.584 176.673 177.300 -0.071 0.000 1.193 239 P CA 1.101 64.136 63.100 -0.108 0.000 0.763 239 P CB -0.274 31.363 31.700 -0.105 0.000 0.810 240 G N 4.239 112.989 108.800 -0.084 0.000 2.225 240 G HA2 -0.509 nan 3.960 nan 0.000 0.254 240 G HA3 -0.509 nan 3.960 nan 0.000 0.254 240 G C -0.783 174.092 174.900 -0.041 0.000 0.988 240 G CA 0.165 45.230 45.100 -0.058 0.000 0.625 240 G HN 0.485 8.706 8.290 -0.116 0.000 0.527 241 D N -0.254 120.127 120.400 -0.031 0.000 2.478 241 D HA 0.290 nan 4.640 nan 0.000 0.274 241 D C -1.708 174.583 176.300 -0.014 0.000 1.234 241 D CA -0.556 53.436 54.000 -0.013 0.000 1.069 241 D CB 3.007 43.813 40.800 0.009 0.000 1.113 241 D HN -0.461 7.820 8.370 -0.037 0.067 0.571 242 V N -1.737 118.174 119.914 -0.005 0.000 2.851 242 V HA 0.454 nan 4.120 nan 0.000 0.307 242 V C -1.911 174.176 176.094 -0.011 0.000 1.129 242 V CA -1.896 60.396 62.300 -0.013 0.000 0.932 242 V CB 3.344 35.151 31.823 -0.027 0.000 1.024 242 V HN -0.167 8.024 8.190 0.002 0.000 0.426 243 L N 8.852 130.061 121.223 -0.024 0.000 2.312 243 L HA 0.538 nan 4.340 nan 0.000 0.281 243 L C -1.788 175.039 176.870 -0.072 0.000 1.070 243 L CA -0.673 54.124 54.840 -0.071 0.000 0.805 243 L CB 2.554 44.496 42.059 -0.195 0.000 1.174 243 L HN 0.425 8.536 8.230 -0.019 0.108 0.434 244 V N 7.666 127.529 119.914 -0.086 0.000 2.483 244 V HA 0.529 nan 4.120 nan 0.000 0.297 244 V C -1.470 174.552 176.094 -0.119 0.000 1.027 244 V CA -1.127 61.127 62.300 -0.077 0.000 0.855 244 V CB 2.084 33.870 31.823 -0.062 0.000 0.995 244 V HN 0.548 8.682 8.190 -0.094 0.000 0.424 245 I N 7.854 128.365 120.570 -0.099 0.000 2.339 245 I HA 0.508 nan 4.170 nan 0.000 0.290 245 I C -2.226 173.858 176.117 -0.055 0.000 0.994 245 I CA -0.904 60.312 61.300 -0.139 0.000 1.191 245 I CB 1.611 39.559 38.000 -0.086 0.000 1.343 245 I HN 0.602 8.783 8.210 -0.049 0.000 0.458 246 N N 8.435 127.080 118.700 -0.092 0.000 2.410 246 N HA 0.546 nan 4.740 nan 0.000 0.287 246 N C -2.488 173.000 175.510 -0.037 0.000 1.044 246 N CA -0.725 52.305 53.050 -0.033 0.000 0.881 246 N CB 3.432 41.892 38.487 -0.044 0.000 1.405 246 N HN 0.531 8.811 8.380 -0.166 0.000 0.490 247 S N 3.332 119.052 115.700 0.033 0.000 2.607 247 S HA 0.592 nan 4.470 nan 0.000 0.273 247 S C -2.588 172.100 174.600 0.146 0.000 1.148 247 S CA -1.239 56.984 58.200 0.039 0.000 0.833 247 S CB 2.919 66.130 63.200 0.019 0.000 1.130 247 S HN 0.497 8.750 8.310 0.079 0.104 0.470 248 N N 1.579 120.333 118.700 0.090 0.000 2.167 248 N HA 0.281 nan 4.740 nan 0.000 0.234 248 N C -1.314 174.084 175.510 -0.186 0.000 1.312 248 N CA -1.227 51.887 53.050 0.107 0.000 0.861 248 N CB 2.885 41.396 38.487 0.040 0.000 1.217 248 N HN -0.115 8.258 8.380 -0.011 0.000 0.504 249 G N -1.450 107.085 108.800 -0.442 0.000 2.352 249 G HA2 -0.069 nan 3.960 nan 0.000 0.303 249 G HA3 -0.069 nan 3.960 nan 0.000 0.303 249 G C -1.802 172.694 174.900 -0.673 0.000 1.593 249 G CA 0.165 44.732 45.100 -0.889 0.000 0.963 249 G HN -0.565 7.613 8.290 -0.186 0.000 0.685 250 N N -4.220 113.794 118.700 -1.144 0.000 2.909 250 N HA -0.468 nan 4.740 nan 0.000 0.242 250 N C -0.879 174.384 175.510 -0.411 0.000 0.975 250 N CA 1.772 54.210 53.050 -1.019 0.000 0.921 250 N CB -0.655 37.458 38.487 -0.623 0.000 1.112 250 N HN 0.486 7.929 8.380 -1.561 0.000 0.581 251 L N -0.405 120.678 121.223 -0.234 0.000 2.410 251 L HA 0.164 nan 4.340 nan 0.000 0.273 251 L C -1.748 175.087 176.870 -0.059 0.000 1.152 251 L CA 0.902 55.679 54.840 -0.105 0.000 0.855 251 L CB 0.750 42.742 42.059 -0.110 0.000 1.129 251 L HN -0.813 7.227 8.230 -0.229 0.052 0.463 252 I N 7.324 127.890 120.570 -0.008 0.000 2.337 252 I HA 0.273 nan 4.170 nan 0.000 0.285 252 I C -1.335 174.808 176.117 0.043 0.000 1.041 252 I CA -2.510 58.804 61.300 0.024 0.000 1.199 252 I CB -1.522 36.513 38.000 0.059 0.000 1.370 252 I HN 0.027 8.270 8.210 0.056 0.000 0.470 253 A N 8.864 131.619 122.820 -0.107 0.000 2.322 253 A HA 0.466 nan 4.320 nan 0.000 0.269 253 A C -2.594 175.012 177.584 0.036 0.000 1.094 253 A CA -2.517 49.404 52.037 -0.192 0.000 0.807 253 A CB -0.092 18.484 19.000 -0.707 0.000 1.047 253 A HN 0.772 8.826 8.150 -0.160 0.000 0.487 254 P HA 0.199 nan 4.420 nan 0.000 0.274 254 P C -0.708 176.800 177.300 0.345 0.000 1.231 254 P CA -0.263 63.017 63.100 0.300 0.000 0.790 254 P CB 0.753 32.710 31.700 0.428 0.000 0.951 255 R N -1.587 119.248 120.500 0.558 0.000 2.362 255 R HA 0.166 nan 4.340 nan 0.000 0.227 255 R C -0.458 176.246 176.300 0.673 0.000 0.905 255 R CA 0.383 56.860 56.100 0.628 0.000 1.067 255 R CB 1.305 31.934 30.300 0.548 0.000 1.078 255 R HN -0.203 8.425 8.270 0.597 0.000 0.516 256 G N -3.230 105.957 108.800 0.644 0.000 2.398 256 G HA2 0.132 nan 3.960 nan 0.000 0.251 256 G HA3 0.132 nan 3.960 nan 0.000 0.251 256 G C -3.092 171.793 174.900 -0.025 0.000 1.277 256 G CA 0.233 45.438 45.100 0.175 0.000 0.927 256 G HN -0.500 8.209 8.290 0.776 0.046 0.477 257 Y N -4.485 115.413 120.300 -0.670 0.000 2.536 257 Y HA 0.935 nan 4.550 nan 0.000 0.347 257 Y C -1.833 173.744 175.900 -0.537 0.000 1.000 257 Y CA -3.369 54.397 58.100 -0.556 0.000 1.051 257 Y CB 2.538 40.610 38.460 -0.647 0.000 1.259 257 Y HN -0.078 7.493 8.280 -1.182 0.000 0.468 258 F N 0.928 120.957 119.950 0.131 0.000 2.375 258 F HA 0.465 nan 4.527 nan 0.000 0.333 258 F C -0.567 175.355 175.800 0.203 0.000 1.104 258 F CA -0.451 57.649 58.000 0.166 0.000 1.149 258 F CB 1.919 41.029 39.000 0.183 0.000 1.190 258 F HN 0.537 9.135 8.300 0.498 0.000 0.533 259 K N 0.272 120.835 120.400 0.273 0.000 2.110 259 K HA 0.641 nan 4.320 nan 0.000 0.263 259 K C -0.919 175.733 176.600 0.087 0.000 0.975 259 K CA -1.321 55.077 56.287 0.183 0.000 0.895 259 K CB 1.419 33.885 32.500 -0.056 0.000 1.060 259 K HN 0.226 8.586 8.250 0.183 0.000 0.448 260 M N 2.861 122.498 119.600 0.063 0.000 2.363 260 M HA 0.263 nan 4.480 nan 0.000 0.343 260 M C -0.622 175.662 176.300 -0.027 0.000 1.165 260 M CA -0.165 55.148 55.300 0.021 0.000 1.046 260 M CB 1.988 34.618 32.600 0.050 0.000 1.648 260 M HN -0.361 7.989 8.290 0.101 0.000 0.452 261 R N -0.528 119.938 120.500 -0.057 0.000 2.922 261 R HA 0.408 nan 4.340 nan 0.000 0.256 261 R C -0.959 175.309 176.300 -0.053 0.000 1.138 261 R CA -1.619 54.444 56.100 -0.061 0.000 0.995 261 R CB 2.033 32.276 30.300 -0.095 0.000 1.226 261 R HN 0.091 8.318 8.270 -0.070 0.000 0.481 262 T N 1.950 116.479 114.554 -0.042 0.000 2.815 262 T HA 0.344 nan 4.350 nan 0.000 0.289 262 T C -1.068 173.613 174.700 -0.033 0.000 1.000 262 T CA -0.290 61.793 62.100 -0.028 0.000 0.958 262 T CB 0.411 69.273 68.868 -0.010 0.000 0.944 262 T HN 0.146 8.361 8.240 -0.043 0.000 0.442 263 G N 4.212 112.993 108.800 -0.031 0.000 2.664 263 G HA2 0.294 nan 3.960 nan 0.000 0.303 263 G HA3 0.294 nan 3.960 nan 0.000 0.303 263 G C -1.777 173.125 174.900 0.004 0.000 1.243 263 G CA 0.370 45.457 45.100 -0.022 0.000 0.826 263 G HN 0.066 8.338 8.290 -0.030 0.000 0.498 264 K N -0.705 119.713 120.400 0.031 0.000 2.493 264 K HA 0.176 nan 4.320 nan 0.000 0.207 264 K C -0.043 176.666 176.600 0.181 0.000 1.033 264 K CA -0.112 56.220 56.287 0.075 0.000 1.161 264 K CB -0.520 32.019 32.500 0.065 0.000 0.873 264 K HN 0.330 8.595 8.250 0.025 0.000 0.491 265 S N 1.099 116.865 115.700 0.110 0.000 2.617 265 S HA 0.218 nan 4.470 nan 0.000 0.269 265 S C -0.455 174.267 174.600 0.204 0.000 1.292 265 S CA 0.342 58.626 58.200 0.140 0.000 1.010 265 S CB 0.772 63.930 63.200 -0.069 0.000 0.944 265 S HN -0.349 7.905 8.310 0.032 0.075 0.536 266 S N 0.441 116.275 115.700 0.224 0.000 2.757 266 S HA 0.326 nan 4.470 nan 0.000 0.285 266 S C -2.417 172.243 174.600 0.100 0.000 1.196 266 S CA -1.130 57.167 58.200 0.162 0.000 0.856 266 S CB 2.015 65.337 63.200 0.204 0.000 1.212 266 S HN 0.342 8.781 8.310 0.215 0.000 0.516 267 I N -0.714 119.866 120.570 0.016 0.000 2.934 267 I HA 0.676 nan 4.170 nan 0.000 0.306 267 I C -2.295 173.800 176.117 -0.037 0.000 1.110 267 I CA -2.008 59.268 61.300 -0.040 0.000 1.019 267 I CB 3.731 41.659 38.000 -0.120 0.000 1.227 267 I HN 0.032 8.257 8.210 0.025 0.000 0.434 268 M N 4.873 124.453 119.600 -0.034 0.000 2.421 268 M HA 0.350 nan 4.480 nan 0.000 0.287 268 M C -2.422 173.866 176.300 -0.019 0.000 1.183 268 M CA -0.793 54.491 55.300 -0.027 0.000 0.916 268 M CB 4.360 36.936 32.600 -0.040 0.000 1.701 268 M HN 0.886 9.166 8.290 -0.017 0.000 0.470 269 R N 3.950 124.442 120.500 -0.014 0.000 2.255 269 R HA 0.683 nan 4.340 nan 0.000 0.326 269 R C -1.351 174.942 176.300 -0.011 0.000 0.986 269 R CA -0.468 55.626 56.100 -0.010 0.000 0.847 269 R CB 1.204 31.499 30.300 -0.008 0.000 1.111 269 R HN 0.358 8.620 8.270 -0.012 0.000 0.452 270 S N 3.266 118.958 115.700 -0.013 0.000 2.542 270 S HA 0.168 nan 4.470 nan 0.000 0.276 270 S C -1.472 173.122 174.600 -0.010 0.000 1.148 270 S CA -0.626 57.568 58.200 -0.010 0.000 0.886 270 S CB 1.975 65.168 63.200 -0.012 0.000 1.109 270 S HN 0.451 8.751 8.310 -0.016 0.000 0.458 271 D N 5.889 126.287 120.400 -0.003 0.000 2.368 271 D HA 0.140 nan 4.640 nan 0.000 0.218 271 D C -0.289 176.011 176.300 0.000 0.000 1.112 271 D CA -0.031 53.968 54.000 -0.001 0.000 0.834 271 D CB 0.129 40.932 40.800 0.005 0.000 0.953 271 D HN 0.352 8.721 8.370 -0.001 0.000 0.505 272 A N 1.674 124.494 122.820 -0.001 0.000 2.462 272 A HA 0.163 nan 4.320 nan 0.000 0.243 272 A C -2.010 175.573 177.584 -0.001 0.000 1.076 272 A CA -1.159 50.880 52.037 0.003 0.000 0.773 272 A CB -0.341 18.663 19.000 0.007 0.000 1.010 272 A HN -0.350 7.727 8.150 -0.003 0.072 0.493 273 P HA 0.047 nan 4.420 nan 0.000 0.271 273 P C -1.447 175.854 177.300 0.001 0.000 1.216 273 P CA 0.247 63.348 63.100 0.001 0.000 0.776 273 P CB 0.374 32.076 31.700 0.005 0.000 0.881 274 I N 1.768 122.336 120.570 -0.004 0.000 2.440 274 I HA 0.457 nan 4.170 nan 0.000 0.294 274 I C -0.481 175.638 176.117 0.003 0.000 0.995 274 I CA 0.099 61.398 61.300 -0.001 0.000 1.306 274 I CB 1.523 39.517 38.000 -0.011 0.000 1.407 274 I HN 0.263 8.470 8.210 -0.006 0.000 0.501 275 D N 6.290 126.695 120.400 0.009 0.000 2.610 275 D HA 0.281 nan 4.640 nan 0.000 0.271 275 D C -2.028 174.278 176.300 0.010 0.000 1.174 275 D CA -1.896 52.109 54.000 0.009 0.000 0.949 275 D CB 4.395 45.201 40.800 0.011 0.000 1.430 275 D HN 0.323 8.701 8.370 0.012 0.000 0.467 276 T N 2.249 116.809 114.554 0.009 0.000 2.733 276 T HA 0.555 nan 4.350 nan 0.000 0.294 276 T C -0.540 174.165 174.700 0.009 0.000 0.956 276 T CA -0.811 61.294 62.100 0.008 0.000 0.987 276 T CB -0.514 68.357 68.868 0.005 0.000 0.920 276 T HN 0.105 8.350 8.240 0.008 0.000 0.470 277 c N 4.145 122.751 118.600 0.010 0.000 3.197 277 c HA 0.287 nan 4.570 nan 0.000 0.343 277 c C -2.266 171.829 174.090 0.009 0.000 1.291 277 c CA -1.963 54.371 56.329 0.010 0.000 1.191 277 c CB 2.102 44.620 42.510 0.014 0.000 1.444 277 c HN 0.072 8.498 8.230 0.011 -0.188 0.468 278 I N -1.417 119.155 120.570 0.004 0.000 2.392 278 I HA 0.533 nan 4.170 nan 0.000 0.295 278 I C -1.756 174.365 176.117 0.007 0.000 0.985 278 I CA -1.484 59.814 61.300 -0.003 0.000 1.221 278 I CB 1.849 39.841 38.000 -0.014 0.000 1.366 278 I HN -0.019 8.194 8.210 0.005 0.000 0.467 279 S N 6.307 122.016 115.700 0.015 0.000 2.592 279 S HA 0.199 nan 4.470 nan 0.000 0.275 279 S C -1.227 173.411 174.600 0.063 0.000 1.169 279 S CA -0.367 57.856 58.200 0.039 0.000 0.958 279 S CB 1.319 64.553 63.200 0.057 0.000 1.095 279 S HN 0.403 8.717 8.310 0.008 0.000 0.471 280 E N 6.285 126.526 120.200 0.068 0.000 2.158 280 E HA 0.000 nan 4.350 nan 0.000 0.191 280 E C -0.576 176.163 176.600 0.233 0.000 0.982 280 E CA 2.126 58.605 56.400 0.131 0.000 0.823 280 E CB 0.682 30.430 29.700 0.081 0.000 0.766 280 E HN 0.393 8.781 8.360 0.046 0.000 0.468 281 c N -0.609 118.079 118.600 0.146 0.000 2.295 281 c HA 0.575 nan 4.570 nan 0.000 0.331 281 c C -1.309 172.866 174.090 0.141 0.000 1.280 281 c CA -1.633 54.772 56.329 0.126 0.000 1.746 281 c CB -0.172 42.385 42.510 0.079 0.000 2.328 281 c HN -0.565 7.732 8.230 0.112 0.000 0.521 282 I N 9.397 130.064 120.570 0.161 0.000 2.474 282 I HA 0.334 nan 4.170 nan 0.000 0.294 282 I C -1.684 174.500 176.117 0.110 0.000 1.005 282 I CA -0.951 60.433 61.300 0.141 0.000 1.113 282 I CB 3.682 41.781 38.000 0.163 0.000 1.289 282 I HN 0.848 9.161 8.210 0.171 0.000 0.436 283 T N 6.905 121.507 114.554 0.079 0.000 2.907 283 T HA 0.503 nan 4.350 nan 0.000 0.292 283 T C -1.446 173.279 174.700 0.041 0.000 1.043 283 T CA -2.726 59.410 62.100 0.061 0.000 1.003 283 T CB 1.956 70.862 68.868 0.065 0.000 1.084 283 T HN -0.285 7.999 8.240 0.074 0.000 0.483 284 P HA 0.010 nan 4.420 nan 0.000 0.226 284 P C 0.035 177.345 177.300 0.017 0.000 1.153 284 P CA 1.659 64.767 63.100 0.014 0.000 0.777 284 P CB 0.180 31.882 31.700 0.004 0.000 0.794 285 N N -1.658 117.057 118.700 0.026 0.000 2.461 285 N HA -0.028 nan 4.740 nan 0.000 0.188 285 N C -0.211 175.317 175.510 0.030 0.000 1.134 285 N CA 0.272 53.339 53.050 0.028 0.000 0.878 285 N CB 0.226 38.735 38.487 0.036 0.000 0.972 285 N HN 0.172 8.551 8.380 0.029 0.019 0.456 286 G N -1.747 107.072 108.800 0.033 0.000 2.497 286 G HA2 -0.263 nan 3.960 nan 0.000 0.686 286 G HA3 -0.263 nan 3.960 nan 0.000 0.686 286 G C -1.387 173.541 174.900 0.047 0.000 1.288 286 G CA -0.763 44.358 45.100 0.035 0.000 0.899 286 G HN -0.251 7.882 8.290 0.032 0.176 0.608 287 S N 1.513 117.244 115.700 0.052 0.000 2.579 287 S HA 0.450 nan 4.470 nan 0.000 0.275 287 S C -0.376 174.257 174.600 0.055 0.000 1.345 287 S CA 2.004 60.241 58.200 0.063 0.000 1.031 287 S CB 0.733 63.972 63.200 0.064 0.000 0.892 287 S HN 0.234 8.460 8.310 0.046 0.111 0.529 288 I N -4.783 115.822 120.570 0.059 0.000 2.865 288 I HA 0.751 nan 4.170 nan 0.000 0.302 288 I C -2.721 173.423 176.117 0.046 0.000 1.140 288 I CA -4.063 57.268 61.300 0.051 0.000 1.021 288 I CB 2.714 40.749 38.000 0.058 0.000 1.233 288 I HN -0.378 7.873 8.210 0.068 0.000 0.427 289 P HA 0.150 nan 4.420 nan 0.000 0.286 289 P C -1.050 176.261 177.300 0.020 0.000 1.269 289 P CA -0.483 62.633 63.100 0.026 0.000 0.787 289 P CB 0.706 32.417 31.700 0.019 0.000 0.920 290 N N 2.543 121.252 118.700 0.014 0.000 2.466 290 N HA -0.072 nan 4.740 nan 0.000 0.251 290 N C -0.631 174.869 175.510 -0.017 0.000 1.164 290 N CA -0.410 52.640 53.050 0.000 0.000 0.888 290 N CB -1.354 37.135 38.487 0.004 0.000 1.177 290 N HN 0.307 8.697 8.380 0.016 0.000 0.498 291 D N -2.721 117.671 120.400 -0.014 0.000 2.162 291 D HA -0.172 nan 4.640 nan 0.000 0.203 291 D C 0.241 176.517 176.300 -0.040 0.000 0.967 291 D CA 1.181 55.167 54.000 -0.022 0.000 0.840 291 D CB -0.067 40.727 40.800 -0.010 0.000 0.972 291 D HN -0.285 7.982 8.370 -0.004 0.100 0.482 292 K N -0.146 120.231 120.400 -0.038 0.000 2.107 292 K HA 0.202 nan 4.320 nan 0.000 0.251 292 K C -1.143 175.372 176.600 -0.142 0.000 1.012 292 K CA -1.706 54.544 56.287 -0.062 0.000 0.920 292 K CB 0.387 32.876 32.500 -0.018 0.000 1.033 292 K HN -0.437 7.800 8.250 -0.021 0.000 0.478 293 P HA 0.126 nan 4.420 nan 0.000 0.230 293 P C -1.296 175.559 177.300 -0.741 0.000 1.168 293 P CA 1.091 63.833 63.100 -0.598 0.000 0.793 293 P CB 0.915 32.085 31.700 -0.884 0.000 0.851 294 F N -2.602 117.343 119.950 -0.010 0.000 2.593 294 F HA 0.671 nan 4.527 nan 0.000 0.320 294 F C -2.168 173.617 175.800 -0.026 0.000 1.060 294 F CA -1.959 56.026 58.000 -0.024 0.000 0.940 294 F CB 3.516 42.489 39.000 -0.046 0.000 1.268 294 F HN -0.420 7.795 8.300 -0.140 0.000 0.475 295 Q N -0.503 119.391 119.800 0.156 0.000 2.456 295 Q HA 0.598 nan 4.340 nan 0.000 0.284 295 Q C -2.026 173.969 176.000 -0.008 0.000 1.061 295 Q CA -1.333 54.522 55.803 0.087 0.000 0.799 295 Q CB 3.246 32.053 28.738 0.115 0.000 1.445 295 Q HN 0.786 9.069 8.270 0.171 0.090 0.411 296 N N 0.668 119.370 118.700 0.002 0.000 2.240 296 N HA 0.165 nan 4.740 nan 0.000 0.240 296 N C -0.102 175.505 175.510 0.161 0.000 1.277 296 N CA -0.209 52.794 53.050 -0.077 0.000 0.873 296 N CB 1.482 39.906 38.487 -0.105 0.000 1.222 296 N HN 0.297 8.706 8.380 0.048 0.000 0.507 297 V N 0.361 120.396 119.914 0.202 0.000 2.273 297 V HA -0.018 nan 4.120 nan 0.000 0.242 297 V C -0.189 176.029 176.094 0.207 0.000 1.035 297 V CA 2.965 65.366 62.300 0.169 0.000 1.013 297 V CB 0.636 32.529 31.823 0.116 0.000 0.652 297 V HN 0.428 9.026 8.190 0.197 -0.290 0.452 298 N N -2.841 115.990 118.700 0.218 0.000 2.504 298 N HA 0.027 nan 4.740 nan 0.000 0.268 298 N C -1.745 173.650 175.510 -0.192 0.000 1.184 298 N CA -0.518 52.544 53.050 0.021 0.000 0.875 298 N CB 2.618 41.109 38.487 0.006 0.000 1.630 298 N HN -0.565 8.216 8.380 0.266 -0.241 0.486 299 K N 0.271 120.320 120.400 -0.585 0.000 2.486 299 K HA -0.054 nan 4.320 nan 0.000 0.194 299 K C -0.197 176.270 176.600 -0.222 0.000 1.033 299 K CA 1.061 56.965 56.287 -0.638 0.000 1.004 299 K CB 0.087 32.167 32.500 -0.700 0.000 0.798 299 K HN 0.304 8.268 8.250 -0.477 0.000 0.495 300 I N 2.857 123.346 120.570 -0.134 0.000 2.315 300 I HA -0.058 nan 4.170 nan 0.000 0.291 300 I C -1.271 174.848 176.117 0.004 0.000 1.006 300 I CA -0.029 61.243 61.300 -0.048 0.000 1.265 300 I CB 0.200 38.177 38.000 -0.038 0.000 1.387 300 I HN -0.482 7.869 8.210 -0.146 -0.229 0.475 301 T N 3.629 118.203 114.554 0.033 0.000 2.841 301 T HA 0.437 nan 4.350 nan 0.000 0.296 301 T C -2.486 172.279 174.700 0.107 0.000 1.166 301 T CA -2.138 60.002 62.100 0.067 0.000 1.007 301 T CB 2.973 71.875 68.868 0.056 0.000 1.253 301 T HN -0.081 8.174 8.240 0.025 0.000 0.511 302 Y N 1.128 121.413 120.300 -0.024 0.000 2.433 302 Y HA 0.311 nan 4.550 nan 0.000 0.337 302 Y C -1.613 174.234 175.900 -0.088 0.000 1.026 302 Y CA -0.135 57.925 58.100 -0.068 0.000 1.037 302 Y CB 2.787 41.190 38.460 -0.096 0.000 1.245 302 Y HN 0.458 8.829 8.280 0.151 0.000 0.443 303 G N 5.828 114.248 108.800 -0.635 0.000 2.466 303 G HA2 -0.273 nan 3.960 nan 0.000 0.316 303 G HA3 -0.273 nan 3.960 nan 0.000 0.316 303 G C -2.221 172.603 174.900 -0.128 0.000 1.270 303 G CA -0.562 44.325 45.100 -0.355 0.000 0.982 303 G HN 0.042 7.864 8.290 -0.780 0.000 0.506 304 A N 1.822 124.636 122.820 -0.009 0.000 2.671 304 A HA 0.240 nan 4.320 nan 0.000 0.306 304 A C -0.971 176.617 177.584 0.007 0.000 1.473 304 A CA -0.075 51.959 52.037 -0.006 0.000 1.155 304 A CB -0.793 18.214 19.000 0.012 0.000 1.123 304 A HN 0.079 8.270 8.150 0.068 0.000 0.545 305 c N 3.414 122.014 118.600 0.000 0.000 2.719 305 c HA 0.394 nan 4.570 nan 0.000 0.327 305 c C -2.533 171.566 174.090 0.015 0.000 1.238 305 c CA -2.888 53.453 56.329 0.021 0.000 1.727 305 c CB 0.827 43.361 42.510 0.040 0.000 2.256 305 c HN -0.180 8.042 8.230 -0.014 0.000 0.489 306 P HA 0.051 nan 4.420 nan 0.000 0.274 306 P C -1.804 175.540 177.300 0.074 0.000 1.237 306 P CA -0.602 62.501 63.100 0.004 0.000 0.793 306 P CB 0.610 32.312 31.700 0.003 0.000 0.977 307 K N 1.108 121.568 120.400 0.100 0.000 2.379 307 K HA 0.008 nan 4.320 nan 0.000 0.284 307 K C -0.131 176.627 176.600 0.263 0.000 1.044 307 K CA -0.136 56.275 56.287 0.206 0.000 0.974 307 K CB 0.588 33.263 32.500 0.292 0.000 0.962 307 K HN 0.034 8.293 8.250 0.015 0.000 0.474 308 Y N 4.003 124.374 120.300 0.119 0.000 2.511 308 Y HA 0.026 nan 4.550 nan 0.000 0.332 308 Y C -1.057 174.888 175.900 0.076 0.000 1.177 308 Y CA 1.576 59.730 58.100 0.091 0.000 1.422 308 Y CB 0.609 39.102 38.460 0.055 0.000 1.271 308 Y HN -0.040 8.424 8.280 0.306 0.000 0.550 309 V N 6.945 126.438 119.914 -0.701 0.000 3.007 309 V HA 0.215 nan 4.120 nan 0.000 0.311 309 V C -1.104 174.589 176.094 -0.668 0.000 1.120 309 V CA -1.011 61.002 62.300 -0.477 0.000 0.980 309 V CB 3.665 35.296 31.823 -0.320 0.000 1.033 309 V HN 0.054 7.571 8.190 -1.121 0.000 0.429 310 K N 1.188 121.388 120.400 -0.333 0.000 2.155 310 K HA -0.128 nan 4.320 nan 0.000 0.203 310 K C -0.628 175.863 176.600 -0.182 0.000 1.052 310 K CA 1.731 57.896 56.287 -0.203 0.000 0.948 310 K CB 0.187 32.644 32.500 -0.072 0.000 0.728 310 K HN 0.535 8.645 8.250 -0.232 0.000 0.448 311 Q N -1.037 118.652 119.800 -0.185 0.000 2.392 311 Q HA -0.081 nan 4.340 nan 0.000 0.262 311 Q C -0.790 175.141 176.000 -0.114 0.000 1.003 311 Q CA 0.771 56.495 55.803 -0.132 0.000 0.888 311 Q CB 0.495 29.152 28.738 -0.136 0.000 1.260 311 Q HN -0.417 7.700 8.270 -0.220 0.021 0.435 312 N N -2.770 115.889 118.700 -0.068 0.000 2.236 312 N HA -0.053 nan 4.740 nan 0.000 0.196 312 N C -1.278 174.217 175.510 -0.024 0.000 1.114 312 N CA 0.122 53.145 53.050 -0.043 0.000 0.859 312 N CB 0.878 39.352 38.487 -0.022 0.000 0.982 312 N HN 0.081 8.428 8.380 -0.055 0.000 0.493 313 T N -0.423 114.114 114.554 -0.027 0.000 2.993 313 T HA 0.312 nan 4.350 nan 0.000 0.312 313 T C -2.504 172.186 174.700 -0.016 0.000 1.115 313 T CA -0.283 61.811 62.100 -0.011 0.000 1.027 313 T CB 1.287 70.151 68.868 -0.006 0.000 1.116 313 T HN -0.895 7.321 8.240 -0.039 0.000 0.464 314 L N 5.887 127.113 121.223 0.004 0.000 2.504 314 L HA 0.451 nan 4.340 nan 0.000 0.265 314 L C -1.718 175.171 176.870 0.032 0.000 0.975 314 L CA -0.221 54.623 54.840 0.006 0.000 0.864 314 L CB 3.587 45.642 42.059 -0.005 0.000 1.212 314 L HN 0.708 9.317 8.230 0.023 -0.365 0.416 315 K N 3.599 124.010 120.400 0.020 0.000 2.227 315 K HA 0.452 nan 4.320 nan 0.000 0.280 315 K C -1.187 175.429 176.600 0.026 0.000 1.041 315 K CA -0.788 55.513 56.287 0.023 0.000 0.905 315 K CB 0.944 33.452 32.500 0.014 0.000 1.068 315 K HN 0.015 8.270 8.250 0.009 0.000 0.470 316 L N 5.827 127.069 121.223 0.033 0.000 2.257 316 L HA 0.138 nan 4.340 nan 0.000 0.290 316 L C -1.612 175.271 176.870 0.023 0.000 1.044 316 L CA -1.414 53.445 54.840 0.032 0.000 0.810 316 L CB 2.177 44.260 42.059 0.040 0.000 1.193 316 L HN 0.805 9.056 8.230 0.036 0.000 0.425 317 A N 6.571 129.402 122.820 0.019 0.000 2.524 317 A HA -0.064 nan 4.320 nan 0.000 0.250 317 A C -0.109 177.487 177.584 0.019 0.000 1.078 317 A CA 0.876 52.923 52.037 0.017 0.000 0.761 317 A CB 0.053 19.061 19.000 0.013 0.000 1.012 317 A HN 0.339 8.499 8.150 0.018 0.000 0.500 318 T N -1.089 113.478 114.554 0.022 0.000 3.266 318 T HA 0.269 nan 4.350 nan 0.000 0.278 318 T C -0.166 174.555 174.700 0.034 0.000 1.010 318 T CA -0.833 61.282 62.100 0.024 0.000 0.909 318 T CB -0.005 68.877 68.868 0.023 0.000 1.122 318 T HN 0.322 8.465 8.240 0.022 0.110 0.536 319 G N 1.717 110.540 108.800 0.038 0.000 2.608 319 G HA2 0.271 nan 3.960 nan 0.000 0.291 319 G HA3 0.271 nan 3.960 nan 0.000 0.291 319 G C -2.043 172.887 174.900 0.049 0.000 1.425 319 G CA 0.016 45.154 45.100 0.062 0.000 0.787 319 G HN -0.803 7.441 8.290 0.028 0.063 0.484 320 M N -2.437 117.207 119.600 0.073 0.000 2.036 320 M HA 0.140 nan 4.480 nan 0.000 0.276 320 M C -0.475 175.837 176.300 0.020 0.000 1.262 320 M CA 0.814 56.131 55.300 0.029 0.000 1.097 320 M CB 1.025 33.633 32.600 0.013 0.000 1.386 320 M HN 0.173 8.544 8.290 0.135 0.000 0.482 321 R N -1.435 119.056 120.500 -0.015 0.000 2.623 321 R HA -0.222 nan 4.340 nan 0.000 0.271 321 R C -0.717 175.596 176.300 0.022 0.000 1.043 321 R CA 0.884 56.981 56.100 -0.005 0.000 1.083 321 R CB 0.531 30.819 30.300 -0.020 0.000 0.974 321 R HN 0.167 8.409 8.270 -0.046 0.000 0.436 322 N N 4.333 123.047 118.700 0.023 0.000 2.437 322 N HA -0.027 nan 4.740 nan 0.000 0.243 322 N C -0.936 174.603 175.510 0.050 0.000 1.041 322 N CA 0.072 53.139 53.050 0.028 0.000 0.940 322 N CB 0.564 39.048 38.487 -0.004 0.000 1.133 322 N HN -0.058 8.330 8.380 0.013 0.000 0.506 323 V N 6.228 126.203 119.914 0.101 0.000 2.225 323 V HA 0.322 nan 4.120 nan 0.000 0.264 323 V C -0.973 175.154 176.094 0.056 0.000 1.067 323 V CA -2.957 59.398 62.300 0.091 0.000 0.903 323 V CB -0.955 30.963 31.823 0.159 0.000 1.136 323 V HN 0.092 8.377 8.190 0.158 0.000 0.456 324 P HA 0.152 nan 4.420 nan 0.000 0.271 324 P C -0.296 177.001 177.300 -0.005 0.000 1.233 324 P CA -0.060 63.039 63.100 -0.001 0.000 0.789 324 P CB 2.243 33.938 31.700 -0.007 0.000 0.951 325 E N -0.749 119.443 120.200 -0.014 0.000 2.290 325 E HA -0.022 nan 4.350 nan 0.000 0.197 325 E C 0.113 176.707 176.600 -0.009 0.000 0.948 325 E CA 0.442 56.834 56.400 -0.013 0.000 0.895 325 E CB 0.362 30.050 29.700 -0.020 0.000 0.865 325 E HN 0.347 8.696 8.360 -0.017 0.000 0.486 326 K N 0.894 121.289 120.400 -0.009 0.000 2.181 326 K HA -0.134 nan 4.320 nan 0.000 0.239 326 K C 0.217 176.814 176.600 -0.005 0.000 1.073 326 K CA 0.307 56.590 56.287 -0.007 0.000 0.839 326 K CB 0.248 32.743 32.500 -0.007 0.000 1.116 326 K HN -0.151 8.093 8.250 -0.011 0.000 0.518 327 Q N 0.017 119.815 119.800 -0.004 0.000 2.668 327 Q HA -0.017 nan 4.340 nan 0.000 0.441 327 Q C -0.361 175.638 176.000 -0.002 0.000 1.115 327 Q CA 1.319 57.121 55.803 -0.002 0.000 0.690 327 Q CB -0.685 28.052 28.738 -0.002 0.000 4.428 327 Q HN 0.179 8.447 8.270 -0.004 0.000 0.367 328 T N 0.000 114.553 114.554 -0.002 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 328 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 328 T HN 0.000 8.239 8.240 -0.002 0.000 0.658