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 1pgr_1_F DATA FIRST_RESID 1 DATA SEQUENCE AGYPPASPSN LScLMHLTTN SLVcQWEPGP ETHLPTSFIL KSFRSRADcQ DATA SEQUENCE YQGDTIPDcV AKKRQNNcSI PRKNLLLYQY MAIWVQAENM LGSSESPKLc DATA SEQUENCE LDPMDVXKLE PPMLQALDIG PDXXXHQPGc LWLSWKPWKP SEYMEQEcEL DATA SEQUENCE RYQPQLKGAN WTLVFHLPSS KDQFELcGLH QAPVYTLQMR cIRSSLPGFW DATA SEQUENCE SPWSPGLQLR PTM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.188 177.584 -0.659 0.000 1.274 1 A CA 0.000 51.774 52.037 -0.438 0.000 0.836 1 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 2 G N -0.750 107.775 108.800 -0.457 0.000 2.390 2 G HA2 0.557 4.517 3.960 -0.000 0.000 0.270 2 G HA3 0.557 4.517 3.960 -0.000 0.000 0.270 2 G C -0.966 173.653 174.900 -0.467 0.000 1.211 2 G CA 0.076 45.005 45.100 -0.285 0.000 0.842 2 G HN 0.607 nan 8.290 nan 0.000 0.519 3 Y N 1.884 122.239 120.300 0.092 0.000 2.536 3 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 3 Y C -1.871 174.053 175.900 0.040 0.000 1.000 3 Y CA -2.418 55.719 58.100 0.062 0.000 1.051 3 Y CB 2.284 40.787 38.460 0.071 0.000 1.259 3 Y HN 0.369 nan 8.280 nan 0.000 0.468 4 P HA 0.148 nan 4.420 nan 0.000 0.272 4 P C -2.731 174.625 177.300 0.092 0.000 1.240 4 P CA -1.528 61.631 63.100 0.097 0.000 0.791 4 P CB 0.379 32.121 31.700 0.069 0.000 0.978 5 P HA 0.171 nan 4.420 nan 0.000 0.271 5 P C -0.450 176.874 177.300 0.040 0.000 1.216 5 P CA 0.147 63.262 63.100 0.025 0.000 0.776 5 P CB 0.252 31.908 31.700 -0.073 0.000 0.881 6 A N 2.743 125.605 122.820 0.070 0.000 2.302 6 A HA 0.408 4.728 4.320 -0.000 0.000 0.285 6 A C 0.186 177.818 177.584 0.080 0.000 1.105 6 A CA -0.291 51.785 52.037 0.066 0.000 0.816 6 A CB 0.057 19.097 19.000 0.067 0.000 1.067 6 A HN 0.468 nan 8.150 nan 0.000 0.489 7 S N 3.157 118.894 115.700 0.062 0.000 2.509 7 S HA 0.240 4.710 4.470 -0.000 0.000 0.287 7 S C -2.201 172.460 174.600 0.102 0.000 1.248 7 S CA -0.333 57.906 58.200 0.066 0.000 1.089 7 S CB -0.228 63.000 63.200 0.047 0.000 0.900 7 S HN 0.530 nan 8.310 nan 0.000 0.496 8 P HA 0.073 nan 4.420 nan 0.000 0.267 8 P C -0.282 177.109 177.300 0.153 0.000 1.201 8 P CA 0.096 63.299 63.100 0.172 0.000 0.775 8 P CB 0.533 32.271 31.700 0.063 0.000 0.854 9 S N 1.237 117.053 115.700 0.193 0.000 2.671 9 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 9 S C -0.382 174.315 174.600 0.161 0.000 1.165 9 S CA -0.678 57.612 58.200 0.151 0.000 0.822 9 S CB 0.944 64.206 63.200 0.104 0.000 1.150 9 S HN 0.422 nan 8.310 nan 0.000 0.479 10 N N -0.426 118.346 118.700 0.119 0.000 2.727 10 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 10 N C -0.889 174.697 175.510 0.128 0.000 1.040 10 N CA 0.566 53.674 53.050 0.097 0.000 0.712 10 N CB -1.590 36.935 38.487 0.063 0.000 0.912 10 N HN 0.906 nan 8.380 nan 0.000 0.545 11 L N 1.079 122.397 121.223 0.158 0.000 2.361 11 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 11 L C 0.092 177.043 176.870 0.134 0.000 1.113 11 L CA 0.055 55.013 54.840 0.196 0.000 0.849 11 L CB 0.812 42.993 42.059 0.205 0.000 1.155 11 L HN 0.353 nan 8.230 nan 0.000 0.452 12 S N 3.647 119.417 115.700 0.117 0.000 2.549 12 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 12 S C -0.912 173.731 174.600 0.072 0.000 1.109 12 S CA -0.870 57.375 58.200 0.075 0.000 0.905 12 S CB 1.333 64.550 63.200 0.028 0.000 1.081 12 S HN 0.682 nan 8.310 nan 0.000 0.477 13 c N 2.216 120.854 118.600 0.063 0.000 2.626 13 c HA 0.753 5.323 4.570 -0.000 0.000 0.310 13 c C -0.739 173.366 174.090 0.025 0.000 1.191 13 c CA -0.733 55.627 56.329 0.053 0.000 1.517 13 c CB 0.810 43.354 42.510 0.057 0.000 2.102 13 c HN 0.886 nan 8.230 nan 0.000 0.479 14 L N 2.722 123.934 121.223 -0.018 0.000 2.410 14 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 14 L C -0.633 176.119 176.870 -0.198 0.000 0.983 14 L CA -0.536 54.223 54.840 -0.136 0.000 0.822 14 L CB 1.878 43.756 42.059 -0.302 0.000 1.285 14 L HN 0.591 nan 8.230 nan 0.000 0.409 15 M N 3.856 123.358 119.600 -0.162 0.000 2.084 15 M HA 0.296 4.776 4.480 -0.000 0.000 0.351 15 M C -0.792 175.420 176.300 -0.148 0.000 1.240 15 M CA 0.155 55.402 55.300 -0.089 0.000 1.083 15 M CB 0.100 32.673 32.600 -0.043 0.000 1.593 15 M HN 0.284 nan 8.290 nan 0.000 0.463 16 H N 6.901 126.015 119.070 0.073 0.000 2.594 16 H HA 0.262 4.818 4.556 -0.000 0.000 0.304 16 H C 0.609 176.014 175.328 0.130 0.000 1.068 16 H CA -0.187 55.928 56.048 0.112 0.000 1.308 16 H CB 1.093 30.902 29.762 0.078 0.000 1.409 16 H HN 0.810 nan 8.280 nan 0.000 0.460 17 L N 1.840 123.236 121.223 0.287 0.000 2.291 17 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 17 L C 2.422 179.381 176.870 0.148 0.000 1.120 17 L CA 1.057 56.008 54.840 0.185 0.000 0.799 17 L CB -0.387 41.751 42.059 0.132 0.000 0.925 17 L HN 0.597 nan 8.230 nan 0.000 0.446 18 T N -2.959 111.743 114.554 0.246 0.000 2.614 18 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 18 T C 1.833 176.598 174.700 0.109 0.000 1.055 18 T CA 1.844 64.053 62.100 0.183 0.000 1.162 18 T CB -0.948 68.065 68.868 0.242 0.000 0.863 18 T HN 0.408 nan 8.240 nan 0.000 0.414 19 T N -0.605 114.017 114.554 0.113 0.000 3.088 19 T HA 0.112 4.462 4.350 -0.000 0.000 0.259 19 T C 0.927 175.667 174.700 0.067 0.000 1.122 19 T CA 0.509 62.646 62.100 0.062 0.000 1.095 19 T CB -0.940 67.943 68.868 0.024 0.000 0.930 19 T HN 0.691 nan 8.240 nan 0.000 0.508 20 N N 1.174 119.932 118.700 0.096 0.000 2.708 20 N HA -0.203 4.537 4.740 -0.000 0.000 0.255 20 N C -0.780 174.766 175.510 0.061 0.000 1.046 20 N CA 0.420 53.511 53.050 0.069 0.000 0.715 20 N CB -1.083 37.422 38.487 0.031 0.000 0.895 20 N HN 0.824 nan 8.380 nan 0.000 0.545 21 S N -0.310 115.447 115.700 0.096 0.000 2.550 21 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 21 S C -0.770 173.901 174.600 0.119 0.000 1.145 21 S CA -1.103 57.146 58.200 0.081 0.000 0.852 21 S CB 2.188 65.426 63.200 0.064 0.000 1.119 21 S HN 0.261 nan 8.310 nan 0.000 0.465 22 L N 2.592 123.861 121.223 0.076 0.000 2.281 22 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 22 L C -1.076 175.858 176.870 0.107 0.000 1.074 22 L CA -0.105 54.777 54.840 0.071 0.000 0.817 22 L CB 0.809 42.884 42.059 0.026 0.000 1.168 22 L HN 0.656 nan 8.230 nan 0.000 0.434 23 V N 4.884 124.897 119.914 0.165 0.000 2.417 23 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 23 V C -0.178 175.978 176.094 0.104 0.000 1.024 23 V CA -0.583 61.803 62.300 0.143 0.000 0.861 23 V CB 1.230 33.165 31.823 0.187 0.000 0.985 23 V HN 0.869 nan 8.190 nan 0.000 0.436 24 c N 4.916 123.574 118.600 0.096 0.000 2.435 24 c HA 0.842 5.412 4.570 -0.000 0.000 0.333 24 c C -0.069 174.062 174.090 0.069 0.000 1.202 24 c CA -0.665 55.736 56.329 0.120 0.000 1.830 24 c CB 1.328 43.953 42.510 0.191 0.000 2.326 24 c HN 1.007 nan 8.230 nan 0.000 0.507 25 Q N 1.198 121.022 119.800 0.040 0.000 2.416 25 Q HA 0.778 5.118 4.340 -0.000 0.000 0.281 25 Q C -1.644 174.354 176.000 -0.004 0.000 1.067 25 Q CA -0.611 55.061 55.803 -0.219 0.000 0.809 25 Q CB 2.024 30.604 28.738 -0.264 0.000 1.418 25 Q HN 0.914 nan 8.270 nan 0.000 0.411 26 W N -0.073 121.192 121.300 -0.058 0.000 3.039 26 W HA 0.610 5.270 4.660 -0.000 0.000 0.354 26 W C -1.367 175.106 176.519 -0.078 0.000 1.206 26 W CA -0.837 56.481 57.345 -0.045 0.000 1.134 26 W CB 0.905 30.353 29.460 -0.020 0.000 1.493 26 W HN 0.713 nan 8.180 nan 0.000 0.591 27 E N 2.812 123.129 120.200 0.195 0.000 2.155 27 E HA 0.257 4.607 4.350 -0.000 0.000 0.264 27 E C -1.940 174.804 176.600 0.240 0.000 0.886 27 E CA -2.155 54.297 56.400 0.088 0.000 0.752 27 E CB 2.492 32.223 29.700 0.051 0.000 1.133 27 E HN 0.309 nan 8.360 nan 0.000 0.414 28 P HA 0.051 nan 4.420 nan 0.000 0.233 28 P C 0.801 178.225 177.300 0.207 0.000 1.167 28 P CA 1.276 64.539 63.100 0.271 0.000 0.770 28 P CB 0.319 32.105 31.700 0.143 0.000 0.837 29 G N 0.639 109.509 108.800 0.117 0.000 2.632 29 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 29 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 29 G C -2.598 172.331 174.900 0.048 0.000 1.341 29 G CA -0.604 44.542 45.100 0.076 0.000 0.880 29 G HN 0.146 nan 8.290 nan 0.000 0.566 30 P HA 0.396 nan 4.420 nan 0.000 0.266 30 P C -0.032 177.255 177.300 -0.022 0.000 1.193 30 P CA 0.259 63.342 63.100 -0.028 0.000 0.770 30 P CB 0.620 32.269 31.700 -0.084 0.000 0.836 31 E N 1.262 121.423 120.200 -0.064 0.000 2.417 31 E HA 0.007 4.357 4.350 -0.000 0.000 0.261 31 E C 0.901 177.432 176.600 -0.115 0.000 1.000 31 E CA 0.437 56.760 56.400 -0.128 0.000 0.919 31 E CB 0.177 29.722 29.700 -0.259 0.000 0.955 31 E HN 0.522 nan 8.360 nan 0.000 0.455 32 T N 1.675 116.221 114.554 -0.014 0.000 3.035 32 T HA -0.047 4.303 4.350 -0.000 0.000 0.259 32 T C 0.470 175.303 174.700 0.222 0.000 1.078 32 T CA 0.880 63.094 62.100 0.189 0.000 1.132 32 T CB -0.240 68.723 68.868 0.159 0.000 0.900 32 T HN 0.713 nan 8.240 nan 0.000 0.480 33 H N -0.022 119.145 119.070 0.163 0.000 3.636 33 H HA -0.088 4.468 4.556 -0.000 0.000 0.179 33 H C -0.212 175.150 175.328 0.056 0.000 0.968 33 H CA 0.904 57.011 56.048 0.098 0.000 1.220 33 H CB -1.921 27.887 29.762 0.077 0.000 1.023 33 H HN 0.422 nan 8.280 nan 0.000 0.366 34 L N 0.690 121.989 121.223 0.127 0.000 2.303 34 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 34 L C -1.879 175.031 176.870 0.067 0.000 1.011 34 L CA -1.863 53.026 54.840 0.080 0.000 0.818 34 L CB 1.507 43.600 42.059 0.056 0.000 1.326 34 L HN -0.241 nan 8.230 nan 0.000 0.435 35 P HA 0.076 nan 4.420 nan 0.000 0.271 35 P C -0.702 176.617 177.300 0.033 0.000 1.380 35 P CA -0.031 63.099 63.100 0.051 0.000 0.992 35 P CB 0.345 32.068 31.700 0.039 0.000 1.230 36 T N 1.032 115.611 114.554 0.043 0.000 2.895 36 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 36 T C 0.025 174.699 174.700 -0.044 0.000 1.014 36 T CA -0.504 61.574 62.100 -0.038 0.000 1.037 36 T CB 0.671 69.497 68.868 -0.070 0.000 1.006 36 T HN 0.210 nan 8.240 nan 0.000 0.468 37 S N 2.787 118.379 115.700 -0.180 0.000 2.607 37 S HA 0.827 5.297 4.470 -0.000 0.000 0.303 37 S C -1.234 173.132 174.600 -0.390 0.000 1.086 37 S CA -0.809 57.332 58.200 -0.099 0.000 0.995 37 S CB 0.947 64.124 63.200 -0.039 0.000 1.084 37 S HN 0.597 nan 8.310 nan 0.000 0.507 38 F N 0.381 120.352 119.950 0.034 0.000 2.540 38 F HA 0.652 5.179 4.527 -0.000 0.000 0.317 38 F C -0.271 175.482 175.800 -0.078 0.000 1.104 38 F CA -0.880 57.094 58.000 -0.045 0.000 0.913 38 F CB 1.846 40.874 39.000 0.046 0.000 1.170 38 F HN 0.481 nan 8.300 nan 0.000 0.450 39 I N 4.110 124.653 120.570 -0.046 0.000 2.478 39 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 39 I C -1.305 174.682 176.117 -0.216 0.000 1.042 39 I CA -0.889 60.361 61.300 -0.084 0.000 1.067 39 I CB 1.959 39.915 38.000 -0.073 0.000 1.233 39 I HN 0.326 nan 8.210 nan 0.000 0.431 40 L N 8.091 129.206 121.223 -0.179 0.000 2.315 40 L HA 0.347 4.687 4.340 -0.000 0.000 0.283 40 L C -0.418 176.252 176.870 -0.335 0.000 1.089 40 L CA 0.439 55.130 54.840 -0.249 0.000 0.833 40 L CB -0.083 41.936 42.059 -0.067 0.000 1.170 40 L HN 0.451 nan 8.230 nan 0.000 0.442 41 K N 3.569 123.582 120.400 -0.645 0.000 2.270 41 K HA 0.765 5.085 4.320 -0.000 0.000 0.255 41 K C -0.820 175.116 176.600 -1.108 0.000 0.936 41 K CA -0.623 55.148 56.287 -0.860 0.000 0.809 41 K CB 1.918 33.745 32.500 -1.121 0.000 1.131 41 K HN 0.745 nan 8.250 nan 0.000 0.427 42 S N 1.190 116.520 115.700 -0.616 0.000 2.625 42 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 42 S C -1.232 173.389 174.600 0.036 0.000 1.161 42 S CA -1.062 56.915 58.200 -0.372 0.000 0.820 42 S CB 0.972 64.032 63.200 -0.234 0.000 1.137 42 S HN 0.561 nan 8.310 nan 0.000 0.470 43 F N -1.433 118.567 119.950 0.084 0.000 2.641 43 F HA 0.712 5.239 4.527 -0.000 0.000 0.308 43 F C -0.494 175.392 175.800 0.144 0.000 1.105 43 F CA -1.296 56.782 58.000 0.131 0.000 0.964 43 F CB 1.152 40.271 39.000 0.199 0.000 1.294 43 F HN 0.676 nan 8.300 nan 0.000 0.442 44 R N 2.004 122.699 120.500 0.325 0.000 2.679 44 R HA 0.500 4.840 4.340 -0.000 0.000 0.268 44 R C -0.080 176.447 176.300 0.377 0.000 1.044 44 R CA 0.192 56.430 56.100 0.231 0.000 1.105 44 R CB 1.106 31.521 30.300 0.191 0.000 0.989 44 R HN 0.915 nan 8.270 nan 0.000 0.447 45 S N 0.644 116.494 115.700 0.250 0.000 3.287 45 S HA 0.577 5.047 4.470 -0.000 0.000 0.324 45 S C -0.964 173.731 174.600 0.158 0.000 1.205 45 S CA -0.766 57.636 58.200 0.337 0.000 1.020 45 S CB 1.225 64.585 63.200 0.267 0.000 1.398 45 S HN 0.620 nan 8.310 nan 0.000 0.679 46 R N -0.447 120.137 120.500 0.139 0.000 2.906 46 R HA 0.738 5.078 4.340 -0.000 0.000 0.258 46 R C -0.850 175.371 176.300 -0.132 0.000 1.156 46 R CA -0.551 55.572 56.100 0.039 0.000 0.996 46 R CB 0.852 31.108 30.300 -0.073 0.000 1.259 46 R HN 0.742 nan 8.270 nan 0.000 0.462 47 A N 1.177 123.729 122.820 -0.446 0.000 2.555 47 A HA 0.083 4.403 4.320 -0.000 0.000 0.233 47 A C -0.167 177.183 177.584 -0.390 0.000 1.060 47 A CA 0.766 52.250 52.037 -0.922 0.000 0.759 47 A CB -0.190 18.395 19.000 -0.692 0.000 0.995 47 A HN 0.851 nan 8.150 nan 0.000 0.506 48 D N -0.671 119.526 120.400 -0.338 0.000 3.046 48 D HA -0.205 4.435 4.640 -0.000 0.000 0.210 48 D C 0.540 176.816 176.300 -0.041 0.000 1.124 48 D CA 1.165 55.087 54.000 -0.129 0.000 0.986 48 D CB -2.481 38.268 40.800 -0.085 0.000 1.118 48 D HN 1.029 nan 8.370 nan 0.000 0.416 49 c N 0.448 119.030 118.600 -0.030 0.000 3.730 49 c HA -0.231 4.339 4.570 -0.000 0.000 0.286 49 c C 1.983 176.169 174.090 0.159 0.000 1.454 49 c CA 0.838 57.213 56.329 0.076 0.000 2.033 49 c CB -1.482 41.047 42.510 0.032 0.000 1.316 49 c HN 0.421 nan 8.230 nan 0.000 0.648 50 Q N -1.482 118.406 119.800 0.146 0.000 2.302 50 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 50 Q C 0.740 176.856 176.000 0.193 0.000 0.936 50 Q CA 0.678 56.565 55.803 0.141 0.000 0.886 50 Q CB 0.037 28.823 28.738 0.080 0.000 0.986 50 Q HN 0.886 nan 8.270 nan 0.000 0.487 51 Y N 2.834 123.213 120.300 0.132 0.000 2.436 51 Y HA 0.001 4.551 4.550 -0.000 0.000 0.336 51 Y C 0.028 176.077 175.900 0.248 0.000 1.049 51 Y CA -0.244 57.939 58.100 0.138 0.000 1.294 51 Y CB 0.579 39.106 38.460 0.111 0.000 1.179 51 Y HN -0.072 nan 8.280 nan 0.000 0.520 52 Q N 6.410 126.125 119.800 -0.140 0.000 2.553 52 Q HA 0.223 4.563 4.340 -0.000 0.000 0.221 52 Q C 0.323 176.341 176.000 0.030 0.000 1.219 52 Q CA -0.029 55.681 55.803 -0.156 0.000 0.955 52 Q CB 0.800 29.298 28.738 -0.400 0.000 1.399 52 Q HN 0.969 nan 8.270 nan 0.000 0.551 53 G N 1.600 110.719 108.800 0.531 0.000 2.508 53 G HA2 0.123 4.083 3.960 -0.000 0.000 0.278 53 G HA3 0.123 4.083 3.960 -0.000 0.000 0.278 53 G C -0.097 174.987 174.900 0.306 0.000 1.389 53 G CA -0.593 44.818 45.100 0.518 0.000 1.050 53 G HN 0.401 nan 8.290 nan 0.000 0.522 54 D N 0.142 120.691 120.400 0.248 0.000 2.472 54 D HA 0.121 4.761 4.640 -0.000 0.000 0.237 54 D C 0.544 176.971 176.300 0.211 0.000 1.141 54 D CA 0.717 54.822 54.000 0.173 0.000 0.875 54 D CB 0.602 41.480 40.800 0.131 0.000 1.192 54 D HN 0.038 nan 8.370 nan 0.000 0.450 55 T N 1.835 116.484 114.554 0.157 0.000 2.919 55 T HA 0.246 4.596 4.350 -0.000 0.000 0.302 55 T C 0.619 175.397 174.700 0.131 0.000 1.031 55 T CA -0.165 62.041 62.100 0.176 0.000 1.127 55 T CB 0.358 69.291 68.868 0.108 0.000 0.952 55 T HN 0.150 nan 8.240 nan 0.000 0.540 56 I N 4.701 125.340 120.570 0.115 0.000 2.412 56 I HA 0.308 4.478 4.170 -0.000 0.000 0.296 56 I C -2.079 174.051 176.117 0.020 0.000 0.987 56 I CA -2.716 58.616 61.300 0.054 0.000 1.180 56 I CB 1.770 39.786 38.000 0.027 0.000 1.340 56 I HN 0.377 nan 8.210 nan 0.000 0.455 57 P HA -0.044 nan 4.420 nan 0.000 0.261 57 P C -0.792 176.497 177.300 -0.019 0.000 1.173 57 P CA 0.135 63.237 63.100 0.003 0.000 0.760 57 P CB 0.240 31.945 31.700 0.008 0.000 0.783 58 D N 1.349 121.734 120.400 -0.025 0.000 2.406 58 D HA -0.002 4.638 4.640 -0.000 0.000 0.234 58 D C -0.050 176.234 176.300 -0.027 0.000 1.196 58 D CA 0.405 54.376 54.000 -0.048 0.000 0.881 58 D CB 0.258 41.038 40.800 -0.033 0.000 1.205 58 D HN 0.249 nan 8.370 nan 0.000 0.453 59 c N 2.611 121.193 118.600 -0.030 0.000 2.407 59 c HA 0.463 5.033 4.570 -0.000 0.000 0.328 59 c C -0.614 173.499 174.090 0.038 0.000 1.137 59 c CA -0.660 55.676 56.329 0.010 0.000 1.390 59 c CB -0.575 41.946 42.510 0.017 0.000 1.989 59 c HN 0.374 nan 8.230 nan 0.000 0.432 60 V N 4.663 124.609 119.914 0.053 0.000 2.432 60 V HA 0.794 4.914 4.120 -0.000 0.000 0.275 60 V C 0.717 176.891 176.094 0.133 0.000 1.043 60 V CA -0.219 62.133 62.300 0.086 0.000 0.925 60 V CB 0.698 32.561 31.823 0.066 0.000 0.985 60 V HN 1.152 nan 8.190 nan 0.000 0.466 61 A N 5.159 128.111 122.820 0.221 0.000 2.407 61 A HA 0.485 4.804 4.320 -0.000 0.000 0.248 61 A C 0.588 178.270 177.584 0.164 0.000 1.082 61 A CA -0.443 51.739 52.037 0.243 0.000 0.785 61 A CB 0.148 19.408 19.000 0.433 0.000 1.020 61 A HN 0.863 nan 8.150 nan 0.000 0.489 62 K N 1.093 121.552 120.400 0.100 0.000 2.138 62 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 62 K C 0.815 177.462 176.600 0.078 0.000 1.015 62 K CA 0.084 56.413 56.287 0.070 0.000 0.917 62 K CB 0.164 32.683 32.500 0.032 0.000 1.021 62 K HN 0.803 nan 8.250 nan 0.000 0.485 63 K N 0.724 121.167 120.400 0.071 0.000 2.485 63 K HA 0.267 4.587 4.320 -0.000 0.000 0.277 63 K C 1.012 177.633 176.600 0.035 0.000 0.990 63 K CA 0.998 57.330 56.287 0.074 0.000 0.994 63 K CB -0.836 31.701 32.500 0.062 0.000 0.906 63 K HN 0.781 nan 8.250 nan 0.000 0.488 64 R N -0.278 120.238 120.500 0.027 0.000 3.977 64 R HA -0.137 4.203 4.340 -0.000 0.000 0.428 64 R C 0.359 176.611 176.300 -0.079 0.000 1.079 64 R CA 1.986 58.072 56.100 -0.023 0.000 1.269 64 R CB -2.719 27.570 30.300 -0.018 0.000 1.856 64 R HN 0.898 nan 8.270 nan 0.000 0.551 65 Q N 1.015 120.765 119.800 -0.082 0.000 2.347 65 Q HA 0.378 4.718 4.340 -0.000 0.000 0.262 65 Q C -0.618 175.192 176.000 -0.317 0.000 0.980 65 Q CA -0.686 55.019 55.803 -0.163 0.000 0.867 65 Q CB 1.505 30.187 28.738 -0.094 0.000 1.242 65 Q HN 0.571 nan 8.270 nan 0.000 0.453 66 N N 2.865 121.237 118.700 -0.547 0.000 2.575 66 N HA 0.068 4.808 4.740 -0.000 0.000 0.275 66 N C -0.784 173.705 175.510 -1.702 0.000 1.202 66 N CA -0.042 52.328 53.050 -1.134 0.000 0.945 66 N CB 0.128 38.072 38.487 -0.904 0.000 1.247 66 N HN 0.588 nan 8.380 nan 0.000 0.510 67 N N -1.324 116.652 118.700 -1.207 0.000 2.961 67 N HA 0.446 5.186 4.740 -0.000 0.000 0.245 67 N C -1.762 173.633 175.510 -0.193 0.000 1.404 67 N CA -0.730 51.852 53.050 -0.780 0.000 0.880 67 N CB 1.374 39.618 38.487 -0.404 0.000 1.461 67 N HN -0.096 nan 8.380 nan 0.000 0.510 68 c N 0.515 119.160 118.600 0.075 0.000 3.171 68 c HA 0.865 5.435 4.570 -0.000 0.000 0.336 68 c C -1.309 172.844 174.090 0.106 0.000 1.198 68 c CA -0.181 56.244 56.329 0.160 0.000 1.319 68 c CB 1.090 43.783 42.510 0.305 0.000 1.682 68 c HN 0.969 nan 8.230 nan 0.000 0.497 69 S N 3.716 119.456 115.700 0.067 0.000 2.536 69 S HA 0.825 5.295 4.470 -0.000 0.000 0.298 69 S C -1.098 173.527 174.600 0.042 0.000 1.083 69 S CA -0.620 57.612 58.200 0.054 0.000 0.995 69 S CB 1.164 64.386 63.200 0.037 0.000 1.058 69 S HN 0.670 nan 8.310 nan 0.000 0.488 70 I N 3.278 123.870 120.570 0.037 0.000 2.330 70 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 70 I C -2.251 173.879 176.117 0.022 0.000 1.001 70 I CA -2.554 58.758 61.300 0.020 0.000 1.193 70 I CB 1.948 39.952 38.000 0.007 0.000 1.345 70 I HN 0.481 nan 8.210 nan 0.000 0.461 71 P HA 0.064 nan 4.420 nan 0.000 0.271 71 P C 0.425 177.731 177.300 0.011 0.000 1.218 71 P CA -0.414 62.695 63.100 0.016 0.000 0.780 71 P CB 1.173 32.881 31.700 0.012 0.000 0.901 72 R N 3.256 123.762 120.500 0.010 0.000 2.133 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.247 72 R C 2.020 178.320 176.300 0.000 0.000 1.151 72 R CA 2.069 58.169 56.100 0.001 0.000 0.971 72 R CB -0.469 29.830 30.300 -0.002 0.000 0.866 72 R HN 0.585 nan 8.270 nan 0.000 0.447 73 K N -0.694 119.708 120.400 0.003 0.000 2.280 73 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 73 K C 0.836 177.440 176.600 0.008 0.000 1.047 73 K CA 1.711 58.001 56.287 0.005 0.000 0.942 73 K CB -0.105 32.398 32.500 0.005 0.000 0.739 73 K HN 0.084 nan 8.250 nan 0.000 0.457 74 N N 0.448 119.152 118.700 0.007 0.000 2.325 74 N HA 0.176 4.916 4.740 -0.000 0.000 0.182 74 N C -0.009 175.506 175.510 0.009 0.000 1.088 74 N CA 0.206 53.262 53.050 0.010 0.000 0.879 74 N CB 0.239 38.731 38.487 0.008 0.000 0.983 74 N HN 0.118 nan 8.380 nan 0.000 0.471 75 L N 0.612 121.836 121.223 0.001 0.000 2.379 75 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 75 L C -0.374 176.495 176.870 -0.003 0.000 1.084 75 L CA -0.993 53.842 54.840 -0.007 0.000 0.802 75 L CB 1.171 43.216 42.059 -0.024 0.000 1.175 75 L HN -0.058 nan 8.230 nan 0.000 0.448 76 L N 3.633 124.854 121.223 -0.003 0.000 2.324 76 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 76 L C -0.518 176.342 176.870 -0.015 0.000 1.012 76 L CA -0.031 54.815 54.840 0.010 0.000 0.859 76 L CB 0.665 42.740 42.059 0.026 0.000 1.224 76 L HN 0.394 nan 8.230 nan 0.000 0.429 77 L N 5.867 127.078 121.223 -0.020 0.000 2.452 77 L HA 0.183 4.523 4.340 -0.000 0.000 0.267 77 L C 0.058 176.935 176.870 0.012 0.000 1.188 77 L CA -0.329 54.437 54.840 -0.123 0.000 0.821 77 L CB 0.000 41.961 42.059 -0.163 0.000 1.102 77 L HN 0.706 nan 8.230 nan 0.000 0.470 78 Y N -0.266 119.980 120.300 -0.091 0.000 4.032 78 Y HA -0.231 4.319 4.550 -0.000 0.000 0.230 78 Y C 0.113 175.942 175.900 -0.118 0.000 1.202 78 Y CA 0.344 58.379 58.100 -0.108 0.000 1.878 78 Y CB -1.734 36.688 38.460 -0.063 0.000 1.586 78 Y HN 0.651 nan 8.280 nan 0.000 0.673 79 Q N -0.682 119.079 119.800 -0.066 0.000 2.482 79 Q HA 0.613 4.953 4.340 -0.000 0.000 0.286 79 Q C -1.160 174.751 176.000 -0.148 0.000 1.007 79 Q CA -1.074 54.709 55.803 -0.033 0.000 0.801 79 Q CB 1.090 29.850 28.738 0.036 0.000 1.455 79 Q HN 0.125 nan 8.270 nan 0.000 0.398 80 Y N 1.778 122.072 120.300 -0.010 0.000 2.298 80 Y HA 0.588 5.138 4.550 -0.000 0.000 0.329 80 Y C 0.526 176.407 175.900 -0.031 0.000 1.293 80 Y CA -0.193 57.895 58.100 -0.021 0.000 1.388 80 Y CB 0.998 39.450 38.460 -0.013 0.000 1.309 80 Y HN 0.666 nan 8.280 nan 0.000 0.544 81 M N 0.712 120.360 119.600 0.081 0.000 2.465 81 M HA 0.875 5.355 4.480 -0.000 0.000 0.284 81 M C -1.863 174.368 176.300 -0.115 0.000 1.212 81 M CA -1.153 54.121 55.300 -0.043 0.000 0.910 81 M CB 2.227 34.797 32.600 -0.050 0.000 1.725 81 M HN 0.550 nan 8.290 nan 0.000 0.477 82 A N 3.742 126.343 122.820 -0.364 0.000 2.290 82 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 82 A C -0.833 176.676 177.584 -0.125 0.000 1.202 82 A CA -0.670 51.181 52.037 -0.309 0.000 0.837 82 A CB 0.397 18.954 19.000 -0.739 0.000 1.139 82 A HN 0.844 nan 8.150 nan 0.000 0.509 83 I N 1.641 122.247 120.570 0.060 0.000 2.647 83 I HA 0.690 4.860 4.170 -0.000 0.000 0.295 83 I C -0.746 175.500 176.117 0.215 0.000 1.078 83 I CA -0.458 60.840 61.300 -0.003 0.000 1.048 83 I CB 1.938 39.922 38.000 -0.028 0.000 1.239 83 I HN 0.992 nan 8.210 nan 0.000 0.421 84 W N 4.111 125.398 121.300 -0.021 0.000 3.066 84 W HA 0.790 5.450 4.660 -0.000 0.000 0.330 84 W C -2.448 174.018 176.519 -0.088 0.000 1.253 84 W CA -0.970 56.356 57.345 -0.032 0.000 1.187 84 W CB 0.364 29.817 29.460 -0.011 0.000 1.434 84 W HN 0.123 nan 8.180 nan 0.000 0.572 85 V N 2.133 122.033 119.914 -0.024 0.000 2.581 85 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 85 V C -0.435 175.622 176.094 -0.061 0.000 1.041 85 V CA -0.944 61.187 62.300 -0.283 0.000 0.907 85 V CB 1.393 32.828 31.823 -0.647 0.000 0.994 85 V HN 0.630 nan 8.190 nan 0.000 0.442 86 Q N 2.307 122.038 119.800 -0.114 0.000 2.330 86 Q HA 0.759 5.099 4.340 -0.000 0.000 0.269 86 Q C -0.606 175.264 176.000 -0.217 0.000 1.022 86 Q CA -0.478 55.297 55.803 -0.047 0.000 0.796 86 Q CB 2.514 31.280 28.738 0.048 0.000 1.271 86 Q HN 0.931 nan 8.270 nan 0.000 0.450 87 A N 2.734 125.378 122.820 -0.294 0.000 2.320 87 A HA 0.780 5.100 4.320 -0.000 0.000 0.334 87 A C -0.838 176.525 177.584 -0.368 0.000 1.147 87 A CA -0.361 51.283 52.037 -0.655 0.000 0.820 87 A CB 1.521 20.117 19.000 -0.673 0.000 1.218 87 A HN 0.783 nan 8.150 nan 0.000 0.482 88 E N 0.652 120.624 120.200 -0.380 0.000 2.478 88 E HA 0.324 4.674 4.350 -0.000 0.000 0.293 88 E C -1.638 174.877 176.600 -0.142 0.000 1.011 88 E CA -0.549 55.736 56.400 -0.191 0.000 0.834 88 E CB 1.127 30.750 29.700 -0.129 0.000 1.226 88 E HN 0.969 nan 8.360 nan 0.000 0.419 89 N N 3.605 122.257 118.700 -0.079 0.000 2.902 89 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 89 N C 1.261 176.758 175.510 -0.022 0.000 1.450 89 N CA -0.656 52.370 53.050 -0.041 0.000 0.819 89 N CB 0.865 39.341 38.487 -0.017 0.000 1.540 89 N HN 0.558 nan 8.380 nan 0.000 0.545 90 M N -0.884 118.710 119.600 -0.010 0.000 2.255 90 M HA -0.100 4.380 4.480 -0.000 0.000 0.259 90 M C 0.255 176.552 176.300 -0.005 0.000 1.071 90 M CA 1.891 57.187 55.300 -0.007 0.000 1.074 90 M CB -0.535 32.063 32.600 -0.004 0.000 1.384 90 M HN 0.369 nan 8.290 nan 0.000 0.415 91 L N 0.666 121.888 121.223 -0.001 0.000 2.607 91 L HA 0.491 4.831 4.340 -0.000 0.000 0.228 91 L C 0.890 177.764 176.870 0.007 0.000 1.123 91 L CA 0.815 55.658 54.840 0.005 0.000 0.890 91 L CB 0.262 42.329 42.059 0.013 0.000 1.103 91 L HN 0.683 nan 8.230 nan 0.000 0.468 92 G N -1.781 107.017 108.800 -0.004 0.000 2.352 92 G HA2 0.397 4.357 3.960 -0.000 0.000 0.283 92 G HA3 0.397 4.357 3.960 -0.000 0.000 0.283 92 G C -1.457 173.426 174.900 -0.028 0.000 1.308 92 G CA -0.147 44.948 45.100 -0.009 0.000 0.892 92 G HN 0.122 nan 8.290 nan 0.000 0.504 93 S N -1.536 114.147 115.700 -0.029 0.000 2.565 93 S HA 0.902 5.372 4.470 -0.000 0.000 0.274 93 S C -0.475 174.105 174.600 -0.032 0.000 1.144 93 S CA 0.261 58.430 58.200 -0.051 0.000 0.849 93 S CB 1.387 64.556 63.200 -0.051 0.000 1.103 93 S HN 2.331 nan 8.310 nan 0.000 0.455 94 S N 0.350 116.026 115.700 -0.040 0.000 2.720 94 S HA 0.894 5.364 4.470 -0.000 0.000 0.287 94 S C -1.520 173.081 174.600 0.001 0.000 1.168 94 S CA -1.009 57.184 58.200 -0.012 0.000 0.832 94 S CB 1.786 64.989 63.200 0.004 0.000 1.166 94 S HN 0.861 nan 8.310 nan 0.000 0.493 95 E N 0.260 120.475 120.200 0.025 0.000 2.390 95 E HA 0.545 4.895 4.350 -0.000 0.000 0.277 95 E C -1.161 175.482 176.600 0.073 0.000 0.939 95 E CA -0.901 55.543 56.400 0.074 0.000 0.769 95 E CB 2.300 32.039 29.700 0.065 0.000 1.251 95 E HN 0.780 nan 8.360 nan 0.000 0.450 96 S N 0.853 116.625 115.700 0.119 0.000 2.652 96 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 96 S C -2.400 172.266 174.600 0.109 0.000 1.243 96 S CA -1.220 57.044 58.200 0.107 0.000 0.999 96 S CB 0.803 64.073 63.200 0.116 0.000 0.973 96 S HN 0.151 nan 8.310 nan 0.000 0.544 97 P HA 0.254 nan 4.420 nan 0.000 0.273 97 P C -0.710 176.656 177.300 0.109 0.000 1.250 97 P CA -0.492 62.640 63.100 0.053 0.000 0.793 97 P CB 0.349 32.078 31.700 0.048 0.000 1.011 98 K N 0.835 121.282 120.400 0.078 0.000 2.249 98 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 98 K C -0.460 176.213 176.600 0.121 0.000 1.033 98 K CA -0.578 55.800 56.287 0.151 0.000 0.946 98 K CB 0.305 32.861 32.500 0.093 0.000 1.005 98 K HN 0.246 nan 8.250 nan 0.000 0.469 99 L N 3.395 124.703 121.223 0.142 0.000 2.309 99 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 99 L C -1.122 175.796 176.870 0.080 0.000 1.036 99 L CA -0.476 54.425 54.840 0.101 0.000 0.806 99 L CB 1.315 43.436 42.059 0.103 0.000 1.220 99 L HN 0.753 nan 8.230 nan 0.000 0.429 100 c N 7.819 126.467 118.600 0.080 0.000 2.264 100 c HA 0.789 5.359 4.570 -0.000 0.000 0.322 100 c C -0.612 173.570 174.090 0.153 0.000 1.210 100 c CA -0.610 55.776 56.329 0.096 0.000 1.539 100 c CB -1.099 41.459 42.510 0.080 0.000 2.167 100 c HN 0.721 nan 8.230 nan 0.000 0.463 101 L N 3.569 124.864 121.223 0.120 0.000 2.403 101 L HA 0.794 5.134 4.340 -0.000 0.000 0.253 101 L C -0.788 176.024 176.870 -0.097 0.000 1.045 101 L CA -0.619 54.258 54.840 0.061 0.000 0.845 101 L CB 0.832 42.898 42.059 0.012 0.000 1.447 101 L HN 0.415 nan 8.230 nan 0.000 0.411 102 D N 1.171 121.389 120.400 -0.303 0.000 2.349 102 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 102 D C -1.893 174.246 176.300 -0.269 0.000 1.071 102 D CA -2.152 51.590 54.000 -0.430 0.000 0.832 102 D CB 2.160 42.540 40.800 -0.701 0.000 1.086 102 D HN 0.418 nan 8.370 nan 0.000 0.504 103 P HA -0.186 nan 4.420 nan 0.000 0.217 103 P C 1.329 178.507 177.300 -0.202 0.000 1.148 103 P CA 0.992 63.993 63.100 -0.166 0.000 0.834 103 P CB 0.150 31.767 31.700 -0.139 0.000 0.783 104 M N -0.928 118.473 119.600 -0.331 0.000 2.659 104 M HA -0.005 4.475 4.480 -0.000 0.000 0.243 104 M C 0.609 176.773 176.300 -0.227 0.000 1.111 104 M CA 0.923 56.017 55.300 -0.344 0.000 1.070 104 M CB -1.183 30.974 32.600 -0.739 0.000 1.525 104 M HN -0.120 nan 8.290 nan 0.000 0.517 105 D N 0.084 120.356 120.400 -0.213 0.000 2.379 105 D HA 0.120 4.760 4.640 -0.000 0.000 0.208 105 D C 0.803 176.968 176.300 -0.225 0.000 1.065 105 D CA 0.310 54.184 54.000 -0.211 0.000 0.848 105 D CB 0.947 41.628 40.800 -0.198 0.000 0.949 105 D HN 0.259 nan 8.370 nan 0.000 0.509 109 L N 2.764 123.954 121.223 -0.055 0.000 2.379 109 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 109 L C 0.215 176.805 176.870 -0.467 0.000 1.084 109 L CA -0.602 54.144 54.840 -0.157 0.000 0.802 109 L CB 1.443 43.506 42.059 0.006 0.000 1.175 109 L HN 0.566 nan 8.230 nan 0.000 0.448 110 E N 2.132 121.817 120.200 -0.859 0.000 2.207 110 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 110 E C -2.384 173.997 176.600 -0.366 0.000 0.927 110 E CA -2.000 53.914 56.400 -0.809 0.000 0.799 110 E CB 1.746 30.557 29.700 -1.482 0.000 1.172 110 E HN 0.316 nan 8.360 nan 0.000 0.404 111 P HA -0.036 nan 4.420 nan 0.000 0.267 111 P C -2.452 174.860 177.300 0.021 0.000 1.195 111 P CA -0.670 62.380 63.100 -0.084 0.000 0.773 111 P CB -0.230 31.430 31.700 -0.067 0.000 0.837 112 P HA 0.151 nan 4.420 nan 0.000 0.274 112 P C -0.612 176.766 177.300 0.131 0.000 1.237 112 P CA -0.024 63.148 63.100 0.121 0.000 0.793 112 P CB 0.474 32.221 31.700 0.079 0.000 0.977 113 M N 1.979 121.689 119.600 0.184 0.000 2.319 113 M HA 0.212 4.692 4.480 -0.000 0.000 0.343 113 M C 0.152 176.576 176.300 0.207 0.000 1.364 113 M CA -0.367 55.035 55.300 0.170 0.000 1.292 113 M CB -0.222 32.475 32.600 0.162 0.000 1.432 113 M HN 0.213 nan 8.290 nan 0.000 0.448 114 L N 5.616 126.941 121.223 0.171 0.000 2.264 114 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 114 L C -0.380 176.594 176.870 0.173 0.000 1.044 114 L CA 0.212 55.174 54.840 0.204 0.000 0.807 114 L CB 0.850 42.969 42.059 0.101 0.000 1.192 114 L HN 0.729 nan 8.230 nan 0.000 0.425 115 Q N 4.743 124.664 119.800 0.202 0.000 2.423 115 Q HA 0.884 5.224 4.340 -0.000 0.000 0.278 115 Q C -1.298 174.805 176.000 0.172 0.000 1.097 115 Q CA -0.943 54.953 55.803 0.156 0.000 0.809 115 Q CB 1.765 30.580 28.738 0.128 0.000 1.391 115 Q HN 0.762 nan 8.270 nan 0.000 0.428 116 A N 2.357 125.263 122.820 0.143 0.000 2.259 116 A HA 0.798 5.118 4.320 -0.000 0.000 0.278 116 A C -0.601 177.069 177.584 0.145 0.000 1.107 116 A CA -0.644 51.485 52.037 0.153 0.000 0.828 116 A CB 0.480 19.556 19.000 0.127 0.000 1.111 116 A HN 0.679 nan 8.150 nan 0.000 0.498 117 L N -0.353 120.970 121.223 0.167 0.000 2.466 117 L HA 0.359 4.699 4.340 -0.000 0.000 0.258 117 L C -1.519 175.425 176.870 0.124 0.000 0.973 117 L CA -0.954 53.961 54.840 0.125 0.000 0.826 117 L CB 2.331 44.466 42.059 0.127 0.000 1.372 117 L HN 0.785 nan 8.230 nan 0.000 0.409 118 D N 1.584 122.012 120.400 0.048 0.000 2.557 118 D HA 0.184 4.824 4.640 -0.000 0.000 0.236 118 D C 0.672 176.909 176.300 -0.104 0.000 1.154 118 D CA -0.441 53.571 54.000 0.021 0.000 0.985 118 D CB 0.927 41.735 40.800 0.014 0.000 1.010 118 D HN 0.243 nan 8.370 nan 0.000 0.516 119 I N 1.234 121.663 120.570 -0.235 0.000 2.333 119 I HA 0.111 4.281 4.170 -0.000 0.000 0.246 119 I C 1.554 177.262 176.117 -0.682 0.000 1.106 119 I CA 1.296 62.257 61.300 -0.564 0.000 1.411 119 I CB -1.273 36.088 38.000 -1.066 0.000 1.082 119 I HN 0.642 nan 8.210 nan 0.000 0.420 120 G N 1.918 110.270 108.800 -0.747 0.000 2.901 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.654 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.654 120 G C -2.283 172.281 174.900 -0.560 0.000 1.550 120 G CA -0.218 44.613 45.100 -0.447 0.000 0.978 120 G HN 0.194 nan 8.290 nan 0.000 0.566 121 P HA 0.330 nan 4.420 nan 0.000 0.282 121 P C 0.259 177.528 177.300 -0.051 0.000 1.373 121 P CA 0.400 63.472 63.100 -0.046 0.000 1.001 121 P CB 0.254 32.046 31.700 0.153 0.000 1.489 127 Q N 3.653 123.517 119.800 0.107 0.000 2.230 127 Q HA 0.556 4.896 4.340 -0.000 0.000 0.253 127 Q C -2.675 173.374 176.000 0.082 0.000 0.919 127 Q CA -1.912 53.944 55.803 0.087 0.000 0.908 127 Q CB 2.297 31.089 28.738 0.089 0.000 1.245 127 Q HN 0.612 nan 8.270 nan 0.000 0.437 128 P HA 0.214 nan 4.420 nan 0.000 0.286 128 P C -0.209 177.098 177.300 0.011 0.000 1.261 128 P CA 0.366 63.511 63.100 0.075 0.000 0.821 128 P CB 1.162 32.935 31.700 0.122 0.000 1.013 129 G N 0.877 109.623 108.800 -0.091 0.000 2.182 129 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 129 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 129 G C -0.067 174.579 174.900 -0.424 0.000 1.042 129 G CA -0.210 44.687 45.100 -0.339 0.000 0.775 129 G HN 0.705 nan 8.290 nan 0.000 0.501 130 c N -0.439 117.936 118.600 -0.374 0.000 2.562 130 c HA 0.946 5.516 4.570 -0.000 0.000 0.332 130 c C 0.464 174.164 174.090 -0.651 0.000 1.201 130 c CA -0.799 55.151 56.329 -0.632 0.000 1.803 130 c CB 1.618 43.612 42.510 -0.859 0.000 2.328 130 c HN 0.525 nan 8.230 nan 0.000 0.500 131 L N 0.944 121.653 121.223 -0.855 0.000 2.466 131 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 131 L C -1.340 175.155 176.870 -0.624 0.000 0.973 131 L CA -0.383 54.164 54.840 -0.489 0.000 0.826 131 L CB 1.727 43.596 42.059 -0.316 0.000 1.372 131 L HN 0.606 nan 8.230 nan 0.000 0.409 132 W N 3.670 124.969 121.300 -0.001 0.000 2.739 132 W HA 0.693 5.353 4.660 -0.000 0.000 0.331 132 W C -1.018 175.567 176.519 0.110 0.000 1.049 132 W CA -0.495 56.873 57.345 0.039 0.000 1.234 132 W CB 2.088 31.554 29.460 0.011 0.000 1.404 132 W HN 0.215 nan 8.180 nan 0.000 0.477 133 L N 2.185 123.636 121.223 0.380 0.000 2.309 133 L HA 0.725 5.065 4.340 -0.000 0.000 0.261 133 L C 0.164 177.243 176.870 0.348 0.000 1.021 133 L CA -0.907 54.160 54.840 0.378 0.000 0.823 133 L CB 2.035 44.380 42.059 0.477 0.000 1.366 133 L HN 0.334 nan 8.230 nan 0.000 0.423 134 S N -0.441 115.442 115.700 0.305 0.000 2.556 134 S HA 0.831 5.301 4.470 -0.000 0.000 0.271 134 S C -1.890 172.887 174.600 0.295 0.000 1.135 134 S CA -0.677 57.586 58.200 0.105 0.000 0.858 134 S CB 1.842 65.065 63.200 0.038 0.000 1.114 134 S HN 0.733 nan 8.310 nan 0.000 0.468 135 W N 0.384 121.712 121.300 0.047 0.000 3.213 135 W HA 0.835 5.495 4.660 -0.000 0.000 0.318 135 W C -1.802 174.738 176.519 0.035 0.000 1.248 135 W CA -0.857 56.509 57.345 0.035 0.000 1.187 135 W CB 0.864 30.331 29.460 0.011 0.000 1.403 135 W HN 0.762 nan 8.180 nan 0.000 0.556 136 K N 2.615 123.181 120.400 0.276 0.000 2.435 136 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 136 K C -2.558 174.178 176.600 0.227 0.000 0.954 136 K CA -1.927 54.464 56.287 0.172 0.000 0.820 136 K CB 3.141 35.703 32.500 0.104 0.000 1.292 136 K HN 0.191 nan 8.250 nan 0.000 0.436 137 P HA -0.005 nan 4.420 nan 0.000 0.276 137 P C -0.812 176.613 177.300 0.209 0.000 1.261 137 P CA -0.453 62.762 63.100 0.191 0.000 0.800 137 P CB 0.482 32.261 31.700 0.132 0.000 1.066 138 W N 3.002 124.326 121.300 0.040 0.000 2.505 138 W HA 0.036 4.696 4.660 -0.000 0.000 0.332 138 W C 1.476 178.018 176.519 0.038 0.000 1.434 138 W CA 0.122 57.489 57.345 0.037 0.000 1.320 138 W CB -0.179 29.295 29.460 0.024 0.000 1.363 138 W HN 0.430 nan 8.180 nan 0.000 0.565 139 K N 6.688 126.967 120.400 -0.202 0.000 2.052 139 K HA -0.215 4.105 4.320 -0.000 0.000 0.215 139 K C -0.540 175.793 176.600 -0.444 0.000 1.053 139 K CA 2.703 58.832 56.287 -0.263 0.000 0.934 139 K CB -1.365 31.037 32.500 -0.163 0.000 0.717 139 K HN 0.349 nan 8.250 nan 0.000 0.450 140 P HA -0.120 nan 4.420 nan 0.000 0.220 140 P C 0.521 177.523 177.300 -0.497 0.000 1.144 140 P CA 1.664 64.303 63.100 -0.769 0.000 0.800 140 P CB -0.008 30.921 31.700 -1.284 0.000 0.772 141 S N -1.482 113.900 115.700 -0.530 0.000 2.554 141 S HA 0.041 4.511 4.470 -0.000 0.000 0.226 141 S C 1.446 175.886 174.600 -0.266 0.000 0.980 141 S CA -0.351 57.688 58.200 -0.268 0.000 0.939 141 S CB -0.884 62.310 63.200 -0.011 0.000 0.832 141 S HN 0.274 nan 8.310 nan 0.000 0.486 142 E N 1.185 121.312 120.200 -0.123 0.000 2.510 142 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 142 E C 1.315 177.895 176.600 -0.034 0.000 1.072 142 E CA 0.995 57.360 56.400 -0.058 0.000 0.883 142 E CB -0.801 28.892 29.700 -0.012 0.000 0.818 142 E HN 0.954 nan 8.360 nan 0.000 0.548 143 Y N 0.715 121.000 120.300 -0.025 0.000 2.500 143 Y HA 0.267 4.817 4.550 -0.000 0.000 0.270 143 Y C 1.075 176.979 175.900 0.007 0.000 1.134 143 Y CA -0.760 57.334 58.100 -0.010 0.000 1.293 143 Y CB -0.339 38.115 38.460 -0.010 0.000 1.063 143 Y HN 0.016 nan 8.280 nan 0.000 0.534 144 M N 0.755 119.970 119.600 -0.642 0.000 2.209 144 M HA 0.431 4.911 4.480 -0.000 0.000 0.355 144 M C -0.715 175.481 176.300 -0.174 0.000 1.171 144 M CA -0.583 54.494 55.300 -0.372 0.000 1.069 144 M CB 1.429 33.745 32.600 -0.474 0.000 1.622 144 M HN -0.103 nan 8.290 nan 0.000 0.459 145 E N 4.465 124.613 120.200 -0.087 0.000 2.360 145 E HA 0.160 4.510 4.350 -0.000 0.000 0.269 145 E C -0.697 175.870 176.600 -0.056 0.000 1.022 145 E CA 0.176 56.549 56.400 -0.046 0.000 0.887 145 E CB 0.812 30.499 29.700 -0.021 0.000 0.990 145 E HN 0.807 nan 8.360 nan 0.000 0.426 146 Q N 0.804 120.587 119.800 -0.028 0.000 2.501 146 Q HA 0.568 4.908 4.340 -0.000 0.000 0.288 146 Q C -0.811 175.197 176.000 0.014 0.000 1.051 146 Q CA -1.035 54.746 55.803 -0.037 0.000 0.788 146 Q CB 1.979 30.689 28.738 -0.046 0.000 1.469 146 Q HN 0.477 nan 8.270 nan 0.000 0.416 147 E N 0.088 120.287 120.200 -0.000 0.000 2.277 147 E HA 0.746 5.096 4.350 -0.000 0.000 0.266 147 E C -1.056 175.603 176.600 0.099 0.000 0.901 147 E CA -0.829 55.616 56.400 0.074 0.000 0.782 147 E CB 1.943 31.708 29.700 0.108 0.000 1.228 147 E HN 0.662 nan 8.360 nan 0.000 0.424 148 c N 0.958 119.624 118.600 0.109 0.000 2.779 148 c HA 0.554 5.124 4.570 -0.000 0.000 0.314 148 c C -0.572 173.495 174.090 -0.039 0.000 1.231 148 c CA -0.721 55.637 56.329 0.048 0.000 1.652 148 c CB 1.249 43.681 42.510 -0.131 0.000 2.198 148 c HN 0.834 nan 8.230 nan 0.000 0.483 149 E N 0.637 120.721 120.200 -0.193 0.000 2.199 149 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 149 E C -1.422 175.020 176.600 -0.264 0.000 0.899 149 E CA -0.569 55.655 56.400 -0.293 0.000 0.772 149 E CB 2.041 31.456 29.700 -0.476 0.000 1.155 149 E HN 0.435 nan 8.360 nan 0.000 0.408 150 L N 3.054 124.126 121.223 -0.252 0.000 2.346 150 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 150 L C -1.245 175.526 176.870 -0.165 0.000 1.006 150 L CA -0.461 54.267 54.840 -0.187 0.000 0.817 150 L CB 1.202 43.093 42.059 -0.280 0.000 1.272 150 L HN 0.525 nan 8.230 nan 0.000 0.421 151 R N 3.672 124.023 120.500 -0.248 0.000 2.561 151 R HA 0.759 5.099 4.340 -0.000 0.000 0.297 151 R C -1.664 174.559 176.300 -0.127 0.000 0.969 151 R CA -0.730 55.096 56.100 -0.457 0.000 0.879 151 R CB 1.273 30.852 30.300 -1.203 0.000 1.178 151 R HN 0.623 nan 8.270 nan 0.000 0.445 152 Y N -0.559 119.855 120.300 0.191 0.000 2.609 152 Y HA 0.644 5.194 4.550 -0.000 0.000 0.342 152 Y C -1.289 174.885 175.900 0.458 0.000 1.058 152 Y CA -1.191 57.159 58.100 0.416 0.000 1.055 152 Y CB 1.943 40.549 38.460 0.242 0.000 1.292 152 Y HN 0.907 nan 8.280 nan 0.000 0.476 153 Q N 0.622 120.687 119.800 0.440 0.000 2.594 153 Q HA 0.528 4.868 4.340 -0.000 0.000 0.278 153 Q C -3.485 172.327 176.000 -0.314 0.000 0.961 153 Q CA -2.165 53.603 55.803 -0.058 0.000 0.844 153 Q CB 3.360 31.701 28.738 -0.662 0.000 1.475 153 Q HN 0.478 nan 8.270 nan 0.000 0.389 154 P HA 0.072 nan 4.420 nan 0.000 0.282 154 P C -0.894 176.071 177.300 -0.558 0.000 1.249 154 P CA -0.199 62.231 63.100 -1.116 0.000 0.806 154 P CB 0.932 32.094 31.700 -0.897 0.000 0.984 155 Q N 2.246 121.785 119.800 -0.434 0.000 2.431 155 Q HA 0.288 4.628 4.340 -0.000 0.000 0.234 155 Q C 0.004 175.866 176.000 -0.231 0.000 1.203 155 Q CA 0.209 55.847 55.803 -0.275 0.000 0.902 155 Q CB -0.096 28.532 28.738 -0.183 0.000 1.455 155 Q HN 0.461 nan 8.270 nan 0.000 0.515 156 L N 1.182 122.264 121.223 -0.235 0.000 2.218 156 L HA 0.441 4.781 4.340 -0.000 0.000 0.243 156 L C -0.144 176.632 176.870 -0.157 0.000 1.132 156 L CA -1.240 53.493 54.840 -0.178 0.000 1.052 156 L CB 1.132 43.085 42.059 -0.176 0.000 1.599 156 L HN 0.395 nan 8.230 nan 0.000 0.468 157 K N 0.601 120.925 120.400 -0.126 0.000 2.220 157 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 157 K C 0.432 176.960 176.600 -0.121 0.000 1.098 157 K CA 0.306 56.529 56.287 -0.108 0.000 0.928 157 K CB 0.109 32.560 32.500 -0.081 0.000 1.214 157 K HN 0.727 nan 8.250 nan 0.000 0.442 158 G N 2.342 111.058 108.800 -0.140 0.000 2.366 158 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 158 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 158 G C 0.285 175.075 174.900 -0.183 0.000 1.020 158 G CA 0.095 45.104 45.100 -0.152 0.000 1.026 158 G HN 1.011 nan 8.290 nan 0.000 0.512 159 A N 0.052 122.730 122.820 -0.237 0.000 2.445 159 A HA 0.596 4.916 4.320 -0.000 0.000 0.242 159 A C 0.617 177.992 177.584 -0.348 0.000 1.075 159 A CA -0.095 51.782 52.037 -0.267 0.000 0.777 159 A CB 0.389 19.198 19.000 -0.319 0.000 1.013 159 A HN 0.531 nan 8.150 nan 0.000 0.493 160 N N 0.202 118.726 118.700 -0.293 0.000 2.443 160 N HA 0.282 5.022 4.740 -0.000 0.000 0.293 160 N C -0.996 174.317 175.510 -0.327 0.000 1.159 160 N CA -0.277 52.588 53.050 -0.308 0.000 0.904 160 N CB 0.761 39.159 38.487 -0.147 0.000 1.214 160 N HN 0.768 nan 8.380 nan 0.000 0.513 161 W N 0.394 121.580 121.300 -0.191 0.000 2.181 161 W HA 0.115 4.775 4.660 -0.000 0.000 0.335 161 W C 0.597 176.931 176.519 -0.308 0.000 1.310 161 W CA 0.019 57.203 57.345 -0.269 0.000 1.226 161 W CB 0.571 29.849 29.460 -0.304 0.000 1.155 161 W HN 0.078 nan 8.180 nan 0.000 0.565 162 T N 4.338 118.794 114.554 -0.163 0.000 2.797 162 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 162 T C -0.706 173.716 174.700 -0.464 0.000 0.991 162 T CA -0.628 61.239 62.100 -0.389 0.000 0.979 162 T CB 0.781 69.204 68.868 -0.741 0.000 0.943 162 T HN 0.086 nan 8.240 nan 0.000 0.444 163 L N 2.938 123.948 121.223 -0.355 0.000 2.330 163 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 163 L C -0.823 175.749 176.870 -0.495 0.000 1.013 163 L CA -0.779 53.746 54.840 -0.526 0.000 0.816 163 L CB 2.050 43.621 42.059 -0.813 0.000 1.287 163 L HN 0.353 nan 8.230 nan 0.000 0.435 164 V N 2.686 122.291 119.914 -0.516 0.000 2.447 164 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 164 V C -0.594 175.303 176.094 -0.330 0.000 1.021 164 V CA -0.555 61.607 62.300 -0.229 0.000 0.850 164 V CB 1.113 32.941 31.823 0.008 0.000 1.005 164 V HN 0.403 nan 8.190 nan 0.000 0.426 165 F N 2.341 122.283 119.950 -0.013 0.000 2.457 165 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 165 F C 1.217 176.979 175.800 -0.063 0.000 1.069 165 F CA -0.759 57.155 58.000 -0.143 0.000 1.009 165 F CB 0.516 39.350 39.000 -0.276 0.000 1.276 165 F HN 0.586 nan 8.300 nan 0.000 0.492 166 H N -0.029 119.236 119.070 0.325 0.000 2.626 166 H HA -0.157 4.399 4.556 -0.000 0.000 0.317 166 H C -0.634 174.796 175.328 0.170 0.000 1.140 166 H CA 0.064 56.237 56.048 0.208 0.000 1.134 166 H CB -1.711 28.154 29.762 0.170 0.000 1.486 166 H HN 0.380 nan 8.280 nan 0.000 0.417 167 L N 1.607 122.939 121.223 0.181 0.000 2.399 167 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 167 L C -1.312 175.693 176.870 0.225 0.000 1.114 167 L CA -1.712 53.236 54.840 0.181 0.000 0.804 167 L CB 0.854 42.933 42.059 0.034 0.000 1.146 167 L HN 0.007 nan 8.230 nan 0.000 0.451 168 P HA 0.059 nan 4.420 nan 0.000 0.274 168 P C 0.014 177.543 177.300 0.382 0.000 1.237 168 P CA -0.413 62.838 63.100 0.252 0.000 0.793 168 P CB 0.883 32.692 31.700 0.183 0.000 0.977 169 S N -0.754 115.102 115.700 0.260 0.000 2.522 169 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 169 S C 0.700 175.510 174.600 0.349 0.000 0.986 169 S CA 0.192 58.569 58.200 0.294 0.000 0.929 169 S CB -0.335 62.954 63.200 0.149 0.000 0.769 169 S HN 0.434 nan 8.310 nan 0.000 0.529 170 S N 0.540 116.321 115.700 0.135 0.000 2.540 170 S HA 0.731 5.201 4.470 -0.000 0.000 0.275 170 S C -1.050 173.251 174.600 -0.498 0.000 1.123 170 S CA -0.836 57.261 58.200 -0.172 0.000 0.907 170 S CB 2.144 65.298 63.200 -0.077 0.000 1.081 170 S HN 0.293 nan 8.310 nan 0.000 0.476 171 K N 1.306 121.151 120.400 -0.925 0.000 2.588 171 K HA 0.368 4.688 4.320 -0.000 0.000 0.250 171 K C -0.606 175.652 176.600 -0.570 0.000 0.972 171 K CA -0.357 55.408 56.287 -0.869 0.000 0.821 171 K CB 1.035 32.549 32.500 -1.643 0.000 1.249 171 K HN 0.380 nan 8.250 nan 0.000 0.442 172 D N 2.004 122.238 120.400 -0.276 0.000 2.149 172 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 172 D C -0.331 175.920 176.300 -0.081 0.000 0.972 172 D CA 1.154 55.066 54.000 -0.147 0.000 0.835 172 D CB 0.485 41.235 40.800 -0.084 0.000 0.966 172 D HN 0.488 nan 8.370 nan 0.000 0.476 173 Q N -0.873 118.899 119.800 -0.047 0.000 2.281 173 Q HA 0.347 4.687 4.340 -0.000 0.000 0.263 173 Q C -1.972 174.130 176.000 0.171 0.000 0.989 173 Q CA -0.514 55.341 55.803 0.087 0.000 0.852 173 Q CB 1.919 30.708 28.738 0.084 0.000 1.337 173 Q HN -0.028 nan 8.270 nan 0.000 0.418 174 F N 2.736 122.737 119.950 0.085 0.000 2.612 174 F HA 0.386 4.913 4.527 -0.000 0.000 0.332 174 F C -0.902 174.951 175.800 0.087 0.000 1.167 174 F CA -0.440 57.620 58.000 0.101 0.000 0.970 174 F CB 1.430 40.545 39.000 0.192 0.000 1.234 174 F HN 0.482 nan 8.300 nan 0.000 0.453 175 E N 5.426 125.375 120.200 -0.418 0.000 2.259 175 E HA 0.452 4.802 4.350 -0.000 0.000 0.281 175 E C -1.831 174.302 176.600 -0.779 0.000 1.027 175 E CA -0.727 55.310 56.400 -0.605 0.000 0.838 175 E CB 1.317 30.795 29.700 -0.370 0.000 1.066 175 E HN 0.668 nan 8.360 nan 0.000 0.401 176 L N 5.882 126.689 121.223 -0.692 0.000 2.446 176 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 176 L C -1.550 174.966 176.870 -0.590 0.000 0.975 176 L CA -0.265 54.248 54.840 -0.545 0.000 0.848 176 L CB 0.934 42.754 42.059 -0.399 0.000 1.225 176 L HN 0.674 nan 8.230 nan 0.000 0.410 177 c N 1.836 120.155 118.600 -0.468 0.000 2.871 177 c HA 0.866 5.436 4.570 -0.000 0.000 0.351 177 c C 1.232 175.103 174.090 -0.364 0.000 1.338 177 c CA 0.106 56.174 56.329 -0.436 0.000 1.686 177 c CB 1.529 43.838 42.510 -0.334 0.000 2.135 177 c HN 1.095 nan 8.230 nan 0.000 0.476 178 G N 0.554 109.111 108.800 -0.405 0.000 2.143 178 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 178 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 178 G C -0.204 174.341 174.900 -0.591 0.000 0.991 178 G CA -0.029 44.817 45.100 -0.423 0.000 0.689 178 G HN 0.669 nan 8.290 nan 0.000 0.522 179 L N 0.578 121.384 121.223 -0.694 0.000 2.356 179 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 179 L C 1.231 177.836 176.870 -0.441 0.000 1.132 179 L CA -0.457 54.014 54.840 -0.615 0.000 0.923 179 L CB 0.195 41.602 42.059 -1.087 0.000 1.278 179 L HN 0.307 nan 8.230 nan 0.000 0.436 180 H N -0.490 118.632 119.070 0.087 0.000 2.885 180 H HA 0.081 4.637 4.556 -0.000 0.000 0.260 180 H C 1.367 176.783 175.328 0.147 0.000 0.985 180 H CA -0.028 56.081 56.048 0.102 0.000 1.210 180 H CB 0.565 30.356 29.762 0.048 0.000 1.466 180 H HN 0.522 nan 8.280 nan 0.000 0.493 181 Q N 0.550 120.529 119.800 0.299 0.000 2.541 181 Q HA 0.174 4.514 4.340 -0.000 0.000 0.215 181 Q C -0.030 175.998 176.000 0.046 0.000 0.977 181 Q CA 0.641 56.530 55.803 0.144 0.000 0.934 181 Q CB 0.464 29.248 28.738 0.077 0.000 0.988 181 Q HN 0.406 nan 8.270 nan 0.000 0.521 182 A N -0.156 122.728 122.820 0.107 0.000 2.544 182 A HA 0.331 4.651 4.320 -0.000 0.000 0.291 182 A C -2.423 175.236 177.584 0.125 0.000 1.055 182 A CA -0.977 51.068 52.037 0.013 0.000 0.651 182 A CB 0.441 19.326 19.000 -0.190 0.000 1.296 182 A HN -0.116 nan 8.150 nan 0.000 0.431 183 P HA 0.186 nan 4.420 nan 0.000 0.235 183 P C -0.050 177.321 177.300 0.118 0.000 1.177 183 P CA 0.695 63.850 63.100 0.093 0.000 0.785 183 P CB 0.276 32.005 31.700 0.049 0.000 0.885 184 V N 0.013 119.979 119.914 0.088 0.000 2.686 184 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 184 V C -0.892 175.241 176.094 0.064 0.000 1.065 184 V CA -0.731 61.632 62.300 0.105 0.000 0.894 184 V CB 2.060 33.905 31.823 0.036 0.000 1.004 184 V HN -0.125 nan 8.190 nan 0.000 0.424 185 Y N 1.044 121.341 120.300 -0.005 0.000 2.587 185 Y HA 0.698 5.248 4.550 -0.000 0.000 0.337 185 Y C 0.569 176.495 175.900 0.042 0.000 1.065 185 Y CA -0.802 57.307 58.100 0.014 0.000 1.126 185 Y CB 2.463 40.929 38.460 0.010 0.000 1.279 185 Y HN 0.529 nan 8.280 nan 0.000 0.489 186 T N 3.647 118.333 114.554 0.219 0.000 2.815 186 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 186 T C -1.062 173.845 174.700 0.344 0.000 1.000 186 T CA -0.524 61.710 62.100 0.222 0.000 0.958 186 T CB 0.246 69.222 68.868 0.180 0.000 0.944 186 T HN 0.209 nan 8.240 nan 0.000 0.442 187 L N 3.170 124.525 121.223 0.219 0.000 2.334 187 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 187 L C 0.143 177.026 176.870 0.021 0.000 1.013 187 L CA -0.514 54.420 54.840 0.156 0.000 0.816 187 L CB 1.756 43.886 42.059 0.119 0.000 1.278 187 L HN 0.526 nan 8.230 nan 0.000 0.431 188 Q N 2.443 122.179 119.800 -0.106 0.000 2.377 188 Q HA 0.700 5.040 4.340 -0.000 0.000 0.279 188 Q C -1.473 174.555 176.000 0.046 0.000 1.049 188 Q CA -0.653 55.092 55.803 -0.096 0.000 0.825 188 Q CB 3.453 32.004 28.738 -0.312 0.000 1.401 188 Q HN 0.585 nan 8.270 nan 0.000 0.404 189 M N 2.007 121.690 119.600 0.138 0.000 2.501 189 M HA 0.613 5.093 4.480 -0.000 0.000 0.293 189 M C -1.833 174.395 176.300 -0.119 0.000 1.192 189 M CA -0.515 54.782 55.300 -0.005 0.000 0.886 189 M CB 2.475 34.890 32.600 -0.308 0.000 1.710 189 M HN 0.738 nan 8.290 nan 0.000 0.457 190 R N 2.427 122.645 120.500 -0.470 0.000 2.774 190 R HA 0.846 5.185 4.340 -0.000 0.000 0.272 190 R C -2.120 174.056 176.300 -0.208 0.000 1.000 190 R CA -0.631 55.145 56.100 -0.539 0.000 0.906 190 R CB 1.626 31.170 30.300 -1.260 0.000 1.227 190 R HN 0.821 nan 8.270 nan 0.000 0.468 191 c N 1.376 119.998 118.600 0.037 0.000 2.971 191 c HA 0.766 5.336 4.570 -0.000 0.000 0.310 191 c C -0.459 173.692 174.090 0.103 0.000 1.285 191 c CA -0.681 55.742 56.329 0.158 0.000 1.593 191 c CB 1.569 44.108 42.510 0.049 0.000 2.076 191 c HN 0.880 nan 8.230 nan 0.000 0.472 192 I N 0.713 121.150 120.570 -0.221 0.000 2.913 192 I HA 0.451 4.621 4.170 -0.000 0.000 0.302 192 I C -0.330 175.580 176.117 -0.345 0.000 1.246 192 I CA -0.567 60.423 61.300 -0.517 0.000 1.010 192 I CB 1.460 38.612 38.000 -1.414 0.000 1.259 192 I HN 0.730 nan 8.210 nan 0.000 0.434 193 R N 3.588 123.914 120.500 -0.290 0.000 2.484 193 R HA 0.099 4.439 4.340 -0.000 0.000 0.293 193 R C -0.425 175.749 176.300 -0.210 0.000 1.023 193 R CA 0.268 56.243 56.100 -0.208 0.000 1.037 193 R CB 0.687 30.871 30.300 -0.193 0.000 0.951 193 R HN 0.617 nan 8.270 nan 0.000 0.418 194 S N 2.370 117.987 115.700 -0.138 0.000 2.499 194 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 194 S C 0.398 174.948 174.600 -0.082 0.000 1.257 194 S CA 0.313 58.453 58.200 -0.100 0.000 1.050 194 S CB 0.624 63.794 63.200 -0.050 0.000 0.937 194 S HN 0.815 nan 8.310 nan 0.000 0.490 195 S N 1.964 117.617 115.700 -0.079 0.000 2.981 195 S HA -0.181 4.289 4.470 -0.000 0.000 0.274 195 S C -0.118 174.442 174.600 -0.067 0.000 1.297 195 S CA 1.478 59.642 58.200 -0.061 0.000 1.266 195 S CB -1.970 61.207 63.200 -0.039 0.000 1.542 195 S HN 0.716 nan 8.310 nan 0.000 0.674 196 L N 0.057 121.224 121.223 -0.093 0.000 2.327 196 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 196 L C -2.600 174.181 176.870 -0.149 0.000 1.024 196 L CA -2.772 52.013 54.840 -0.091 0.000 0.825 196 L CB 1.164 43.188 42.059 -0.058 0.000 1.386 196 L HN -0.231 nan 8.230 nan 0.000 0.417 197 P HA 0.282 nan 4.420 nan 0.000 0.265 197 P C -0.510 176.579 177.300 -0.351 0.000 1.193 197 P CA 0.100 63.054 63.100 -0.242 0.000 0.765 197 P CB 0.575 32.150 31.700 -0.207 0.000 0.823 198 G N 1.359 109.858 108.800 -0.501 0.000 2.387 198 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 198 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 198 G C -1.730 172.776 174.900 -0.656 0.000 1.509 198 G CA -0.778 43.947 45.100 -0.625 0.000 0.806 198 G HN 0.248 nan 8.290 nan 0.000 0.546 199 F N -0.736 119.112 119.950 -0.170 0.000 2.483 199 F HA 0.694 5.221 4.527 -0.000 0.000 0.329 199 F C 0.301 175.993 175.800 -0.180 0.000 1.064 199 F CA -1.101 56.805 58.000 -0.157 0.000 0.986 199 F CB 1.153 40.108 39.000 -0.075 0.000 1.218 199 F HN 0.495 nan 8.300 nan 0.000 0.484 200 W N 1.413 122.747 121.300 0.056 0.000 2.158 200 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 200 W C 0.715 177.160 176.519 -0.122 0.000 1.294 200 W CA -0.169 57.116 57.345 -0.101 0.000 1.231 200 W CB 0.715 30.059 29.460 -0.192 0.000 1.143 200 W HN 0.605 nan 8.180 nan 0.000 0.571 201 S N 3.426 119.200 115.700 0.123 0.000 2.681 201 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 201 S C -2.155 172.366 174.600 -0.131 0.000 1.209 201 S CA -1.385 56.790 58.200 -0.042 0.000 0.988 201 S CB 0.976 64.124 63.200 -0.087 0.000 1.006 201 S HN 0.255 nan 8.310 nan 0.000 0.558 202 P HA 0.208 nan 4.420 nan 0.000 0.276 202 P C -1.027 176.171 177.300 -0.170 0.000 1.252 202 P CA -0.632 62.383 63.100 -0.140 0.000 0.802 202 P CB 0.263 31.912 31.700 -0.084 0.000 1.035 203 W N 0.797 122.006 121.300 -0.152 0.000 2.190 203 W HA 0.138 4.798 4.660 -0.000 0.000 0.330 203 W C 1.190 177.621 176.519 -0.145 0.000 1.299 203 W CA 0.288 57.518 57.345 -0.191 0.000 1.215 203 W CB 0.004 29.309 29.460 -0.258 0.000 1.147 203 W HN 0.293 nan 8.180 nan 0.000 0.563 204 S N 4.150 119.916 115.700 0.111 0.000 2.576 204 S HA 0.193 4.662 4.470 -0.000 0.000 0.272 204 S C -2.054 172.584 174.600 0.063 0.000 1.352 204 S CA -1.356 56.877 58.200 0.055 0.000 1.021 204 S CB 0.232 63.456 63.200 0.040 0.000 0.887 204 S HN 0.272 nan 8.310 nan 0.000 0.542 205 P HA 0.162 nan 4.420 nan 0.000 0.268 205 P C 0.459 177.780 177.300 0.035 0.000 1.204 205 P CA 0.096 63.216 63.100 0.034 0.000 0.768 205 P CB -0.019 31.699 31.700 0.030 0.000 0.842 206 G N 3.960 112.778 108.800 0.029 0.000 2.305 206 G HA2 0.184 4.144 3.960 -0.000 0.000 0.243 206 G HA3 0.184 4.144 3.960 -0.000 0.000 0.243 206 G C 0.056 174.992 174.900 0.059 0.000 1.288 206 G CA -0.435 44.692 45.100 0.044 0.000 0.901 206 G HN 0.451 nan 8.290 nan 0.000 0.516 207 L N 2.040 123.306 121.223 0.071 0.000 2.375 207 L HA 0.329 4.669 4.340 -0.000 0.000 0.271 207 L C 0.145 177.069 176.870 0.089 0.000 1.107 207 L CA -0.593 54.293 54.840 0.077 0.000 0.806 207 L CB 1.366 43.475 42.059 0.085 0.000 1.146 207 L HN 0.392 nan 8.230 nan 0.000 0.447 208 Q N 4.923 124.770 119.800 0.078 0.000 2.381 208 Q HA 0.543 4.883 4.340 -0.000 0.000 0.263 208 Q C -1.077 174.972 176.000 0.083 0.000 1.030 208 Q CA -0.243 55.606 55.803 0.078 0.000 0.772 208 Q CB 2.441 31.211 28.738 0.054 0.000 1.232 208 Q HN 0.524 nan 8.270 nan 0.000 0.476 209 L N 1.560 122.845 121.223 0.103 0.000 2.341 209 L HA 0.611 4.951 4.340 -0.000 0.000 0.267 209 L C 0.028 176.957 176.870 0.098 0.000 1.009 209 L CA -0.987 53.907 54.840 0.089 0.000 0.819 209 L CB 2.025 44.127 42.059 0.071 0.000 1.323 209 L HN 0.314 nan 8.230 nan 0.000 0.425 210 R N 1.726 122.271 120.500 0.074 0.000 2.265 210 R HA 0.427 4.766 4.340 -0.000 0.000 0.328 210 R C -2.401 173.919 176.300 0.034 0.000 0.969 210 R CA -1.620 54.524 56.100 0.073 0.000 0.832 210 R CB 1.329 31.667 30.300 0.064 0.000 1.139 210 R HN 0.275 nan 8.270 nan 0.000 0.457 211 P HA 0.039 nan 4.420 nan 0.000 0.275 211 P C -0.296 176.993 177.300 -0.020 0.000 1.270 211 P CA -0.308 62.732 63.100 -0.101 0.000 0.791 211 P CB 0.476 32.048 31.700 -0.214 0.000 1.089 212 T N 1.861 116.401 114.554 -0.022 0.000 2.926 212 T HA 0.296 4.646 4.350 -0.000 0.000 0.307 212 T C 0.308 175.036 174.700 0.045 0.000 1.059 212 T CA 0.277 62.407 62.100 0.049 0.000 1.122 212 T CB -0.259 68.661 68.868 0.086 0.000 0.972 212 T HN 0.330 nan 8.240 nan 0.000 0.545 213 M N 0.000 119.635 119.600 0.059 0.000 2.572 213 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 213 M CA 0.000 55.333 55.300 0.056 0.000 0.988 213 M CB 0.000 32.637 32.600 0.062 0.000 1.302 213 M HN 0.000 nan 8.290 nan 0.000 0.411