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 1u1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N 0.812 116.508 115.700 -0.006 0.000 2.509 2 S HA 0.615 5.085 4.470 0.000 0.000 0.297 2 S C 0.224 174.821 174.600 -0.005 0.000 1.118 2 S CA -0.626 57.569 58.200 -0.008 0.000 1.074 2 S CB 1.550 64.743 63.200 -0.012 0.000 1.038 2 S HN 0.317 nan 8.310 nan 0.000 0.498 3 K N 1.345 121.742 120.400 -0.005 0.000 2.273 3 K HA 0.288 4.608 4.320 0.000 0.000 0.206 3 K C 0.166 176.765 176.600 -0.002 0.000 1.072 3 K CA 0.295 56.584 56.287 0.003 0.000 0.953 3 K CB 0.469 32.972 32.500 0.005 0.000 1.043 3 K HN 0.505 nan 8.250 nan 0.000 0.477 4 S N 0.513 116.202 115.700 -0.018 0.000 2.546 4 S HA 0.253 4.723 4.470 0.000 0.000 0.272 4 S C -1.032 173.537 174.600 -0.052 0.000 1.140 4 S CA -0.575 57.606 58.200 -0.032 0.000 0.920 4 S CB 1.423 64.594 63.200 -0.047 0.000 1.083 4 S HN 0.030 nan 8.310 nan 0.000 0.476 5 D N 1.519 121.881 120.400 -0.063 0.000 2.360 5 D HA 0.170 4.810 4.640 0.000 0.000 0.210 5 D C 0.728 176.932 176.300 -0.159 0.000 1.047 5 D CA 0.750 54.694 54.000 -0.094 0.000 0.854 5 D CB 0.688 41.444 40.800 -0.072 0.000 0.936 5 D HN 0.447 nan 8.370 nan 0.000 0.514 6 V N -3.138 116.690 119.914 -0.144 0.000 3.126 6 V HA 0.445 4.565 4.120 0.000 0.000 0.314 6 V C 0.960 176.973 176.094 -0.135 0.000 1.138 6 V CA -0.935 61.248 62.300 -0.194 0.000 1.034 6 V CB 1.352 33.117 31.823 -0.098 0.000 1.075 6 V HN -0.144 nan 8.190 nan 0.000 0.442 7 F N -0.442 119.442 119.950 -0.109 0.000 2.259 7 F HA 0.001 4.528 4.527 0.000 0.000 0.298 7 F C 2.083 177.607 175.800 -0.459 0.000 1.088 7 F CA 2.024 59.857 58.000 -0.279 0.000 1.358 7 F CB 0.169 38.980 39.000 -0.314 0.000 1.040 7 F HN 0.730 nan 8.300 nan 0.000 0.505 8 H N -1.833 117.279 119.070 0.070 0.000 2.545 8 H HA 0.181 4.737 4.556 0.000 0.000 0.251 8 H C 1.877 177.189 175.328 -0.026 0.000 0.934 8 H CA 0.213 56.259 56.048 -0.002 0.000 1.116 8 H CB -0.089 29.613 29.762 -0.099 0.000 1.439 8 H HN -0.027 nan 8.280 nan 0.000 0.445 9 L N 0.230 121.472 121.223 0.033 0.000 2.275 9 L HA 0.069 4.409 4.340 0.000 0.000 0.215 9 L C 1.009 177.987 176.870 0.180 0.000 1.119 9 L CA 0.862 55.748 54.840 0.077 0.000 0.790 9 L CB -0.421 41.639 42.059 0.001 0.000 0.919 9 L HN 0.580 nan 8.230 nan 0.000 0.443 10 G N 1.220 110.051 108.800 0.052 0.000 2.298 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 10 G C -0.304 174.654 174.900 0.096 0.000 1.075 10 G CA 0.047 45.172 45.100 0.042 0.000 0.960 10 G HN 0.256 nan 8.290 nan 0.000 0.502 11 L N -0.109 121.139 121.223 0.041 0.000 2.388 11 L HA 0.796 5.136 4.340 0.000 0.000 0.264 11 L C 0.713 177.582 176.870 -0.002 0.000 0.998 11 L CA -0.682 54.175 54.840 0.028 0.000 0.817 11 L CB 2.448 44.527 42.059 0.032 0.000 1.338 11 L HN 0.337 nan 8.230 nan 0.000 0.414 12 T N -3.142 111.409 114.554 -0.005 0.000 2.944 12 T HA 0.342 4.692 4.350 0.000 0.000 0.284 12 T C 0.722 175.413 174.700 -0.016 0.000 1.010 12 T CA -0.875 61.216 62.100 -0.016 0.000 1.025 12 T CB 2.006 70.865 68.868 -0.016 0.000 1.079 12 T HN 0.514 nan 8.240 nan 0.000 0.516 13 K N 0.264 120.652 120.400 -0.021 0.000 2.152 13 K HA -0.145 4.175 4.320 0.000 0.000 0.206 13 K C 2.133 178.723 176.600 -0.016 0.000 1.048 13 K CA 1.004 57.279 56.287 -0.019 0.000 0.933 13 K CB -0.186 32.301 32.500 -0.021 0.000 0.721 13 K HN 0.595 nan 8.250 nan 0.000 0.447 14 N N 1.131 119.821 118.700 -0.016 0.000 2.244 14 N HA -0.151 4.589 4.740 0.000 0.000 0.183 14 N C 0.988 176.490 175.510 -0.015 0.000 1.016 14 N CA 1.000 54.041 53.050 -0.015 0.000 0.866 14 N CB 0.072 38.550 38.487 -0.015 0.000 0.980 14 N HN 0.160 nan 8.380 nan 0.000 0.430 15 D N 0.752 121.144 120.400 -0.014 0.000 2.182 15 D HA -0.135 4.505 4.640 0.000 0.000 0.201 15 D C 1.799 178.092 176.300 -0.012 0.000 0.986 15 D CA 0.624 54.616 54.000 -0.014 0.000 0.847 15 D CB 0.019 40.813 40.800 -0.009 0.000 0.942 15 D HN 0.259 nan 8.370 nan 0.000 0.467 16 L N 0.276 121.492 121.223 -0.011 0.000 2.313 16 L HA 0.006 4.346 4.340 0.000 0.000 0.214 16 L C 0.980 177.842 176.870 -0.014 0.000 1.119 16 L CA 0.673 55.506 54.840 -0.012 0.000 0.809 16 L CB -0.257 41.792 42.059 -0.017 0.000 0.933 16 L HN 0.005 nan 8.230 nan 0.000 0.449 17 Q N -0.420 119.371 119.800 -0.014 0.000 2.475 17 Q HA -0.285 4.055 4.340 0.000 0.000 0.280 17 Q C 1.051 177.043 176.000 -0.015 0.000 1.234 17 Q CA 0.453 56.248 55.803 -0.014 0.000 0.873 17 Q CB -1.974 26.757 28.738 -0.011 0.000 1.256 17 Q HN 0.666 nan 8.270 nan 0.000 0.475 18 G N -2.012 106.777 108.800 -0.018 0.000 2.157 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 18 G C 0.205 175.089 174.900 -0.027 0.000 0.982 18 G CA 0.218 45.306 45.100 -0.020 0.000 0.650 18 G HN 1.040 nan 8.290 nan 0.000 0.527 19 A N 0.335 123.136 122.820 -0.031 0.000 2.477 19 A HA 0.665 4.985 4.320 0.000 0.000 0.246 19 A C 1.453 178.998 177.584 -0.065 0.000 1.078 19 A CA 1.537 53.548 52.037 -0.043 0.000 0.770 19 A CB 0.339 19.316 19.000 -0.039 0.000 1.011 19 A HN 1.516 nan 8.150 nan 0.000 0.494 20 T N 0.356 114.862 114.554 -0.080 0.000 3.003 20 T HA 0.349 4.699 4.350 0.000 0.000 0.261 20 T C 0.187 174.780 174.700 -0.179 0.000 1.003 20 T CA 0.052 62.086 62.100 -0.109 0.000 0.917 20 T CB -0.347 68.476 68.868 -0.075 0.000 1.084 20 T HN 0.433 nan 8.240 nan 0.000 0.522 21 L N 1.799 122.925 121.223 -0.161 0.000 2.346 21 L HA 0.838 5.178 4.340 0.000 0.000 0.276 21 L C -1.136 175.617 176.870 -0.195 0.000 1.006 21 L CA -0.885 53.838 54.840 -0.195 0.000 0.817 21 L CB 1.737 43.728 42.059 -0.113 0.000 1.272 21 L HN 0.240 nan 8.230 nan 0.000 0.421 22 A N 5.701 128.361 122.820 -0.266 0.000 2.374 22 A HA 0.680 5.000 4.320 0.000 0.000 0.305 22 A C -0.975 176.582 177.584 -0.045 0.000 1.053 22 A CA -0.522 51.426 52.037 -0.148 0.000 0.726 22 A CB 0.988 19.885 19.000 -0.171 0.000 1.229 22 A HN 0.653 nan 8.150 nan 0.000 0.431 23 I N 2.564 123.138 120.570 0.007 0.000 2.352 23 I HA 0.338 4.508 4.170 0.000 0.000 0.290 23 I C -0.078 176.084 176.117 0.075 0.000 1.036 23 I CA -0.471 60.852 61.300 0.038 0.000 1.336 23 I CB 1.630 39.641 38.000 0.019 0.000 1.407 23 I HN 0.441 nan 8.210 nan 0.000 0.497 24 V N 5.763 125.738 119.914 0.102 0.000 2.250 24 V HA 0.483 4.603 4.120 0.000 0.000 0.268 24 V C -2.482 173.662 176.094 0.084 0.000 1.043 24 V CA -1.937 60.436 62.300 0.122 0.000 0.814 24 V CB 0.229 32.162 31.823 0.184 0.000 1.072 24 V HN 0.464 nan 8.190 nan 0.000 0.451 25 P HA 0.284 nan 4.420 nan 0.000 0.276 25 P C 1.047 178.373 177.300 0.044 0.000 1.252 25 P CA 0.247 63.371 63.100 0.040 0.000 0.802 25 P CB 1.806 33.518 31.700 0.019 0.000 1.035 26 G N 0.255 109.071 108.800 0.026 0.000 2.408 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 26 G C 0.321 175.221 174.900 -0.000 0.000 1.156 26 G CA 0.471 45.581 45.100 0.017 0.000 0.793 26 G HN 0.493 nan 8.290 nan 0.000 0.535 27 D N 0.412 120.809 120.400 -0.006 0.000 2.313 27 D HA 0.248 4.888 4.640 0.000 0.000 0.239 27 D C -1.126 175.166 176.300 -0.013 0.000 1.142 27 D CA -2.446 51.542 54.000 -0.020 0.000 0.847 27 D CB 2.118 42.902 40.800 -0.026 0.000 1.082 27 D HN -0.002 nan 8.370 nan 0.000 0.480 28 P HA -0.125 nan 4.420 nan 0.000 0.219 28 P C 0.407 177.704 177.300 -0.006 0.000 1.146 28 P CA 0.831 63.936 63.100 0.008 0.000 0.808 28 P CB 0.505 32.206 31.700 0.001 0.000 0.779 29 D N -0.699 119.686 120.400 -0.026 0.000 2.312 29 D HA -0.090 4.550 4.640 0.000 0.000 0.211 29 D C 2.023 178.279 176.300 -0.075 0.000 0.964 29 D CA 0.623 54.598 54.000 -0.042 0.000 0.877 29 D CB -0.396 40.382 40.800 -0.036 0.000 0.924 29 D HN 0.242 nan 8.370 nan 0.000 0.515 30 R N 0.514 120.973 120.500 -0.069 0.000 2.246 30 R HA 0.018 4.358 4.340 0.000 0.000 0.199 30 R C 1.847 178.068 176.300 -0.132 0.000 0.984 30 R CA 0.120 56.169 56.100 -0.085 0.000 1.015 30 R CB 0.244 30.515 30.300 -0.050 0.000 0.930 30 R HN -0.042 nan 8.270 nan 0.000 0.475 31 V N 1.048 120.879 119.914 -0.138 0.000 2.287 31 V HA -0.274 3.846 4.120 0.000 0.000 0.248 31 V C 2.209 178.017 176.094 -0.476 0.000 1.053 31 V CA 2.242 64.429 62.300 -0.187 0.000 1.027 31 V CB -0.497 31.295 31.823 -0.053 0.000 0.646 31 V HN 0.445 nan 8.190 nan 0.000 0.447 32 E N 0.145 119.916 120.200 -0.715 0.000 2.077 32 E HA -0.251 4.099 4.350 0.000 0.000 0.193 32 E C 2.286 178.530 176.600 -0.594 0.000 0.989 32 E CA 1.330 57.069 56.400 -1.102 0.000 0.800 32 E CB -0.052 29.105 29.700 -0.904 0.000 0.746 32 E HN 0.571 nan 8.360 nan 0.000 0.452 33 K N 0.076 120.268 120.400 -0.346 0.000 2.063 33 K HA -0.156 4.164 4.320 0.000 0.000 0.208 33 K C 2.170 178.665 176.600 -0.174 0.000 1.048 33 K CA 1.546 57.706 56.287 -0.211 0.000 0.928 33 K CB -0.133 32.283 32.500 -0.139 0.000 0.713 33 K HN 0.226 nan 8.250 nan 0.000 0.442 34 I N 0.730 121.199 120.570 -0.168 0.000 2.202 34 I HA -0.230 3.940 4.170 0.000 0.000 0.242 34 I C 2.465 178.518 176.117 -0.107 0.000 1.091 34 I CA 1.036 62.270 61.300 -0.110 0.000 1.368 34 I CB -0.317 37.637 38.000 -0.077 0.000 1.058 34 I HN 0.113 nan 8.210 nan 0.000 0.410 35 A N 0.724 123.448 122.820 -0.161 0.000 1.933 35 A HA -0.143 4.177 4.320 0.000 0.000 0.218 35 A C 2.483 180.025 177.584 -0.070 0.000 1.175 35 A CA 1.759 53.744 52.037 -0.086 0.000 0.628 35 A CB -0.827 18.127 19.000 -0.078 0.000 0.814 35 A HN 0.427 nan 8.150 nan 0.000 0.444 36 A N -1.135 121.595 122.820 -0.150 0.000 2.067 36 A HA 0.072 4.392 4.320 0.000 0.000 0.219 36 A C 1.915 179.469 177.584 -0.050 0.000 1.158 36 A CA 1.383 53.365 52.037 -0.092 0.000 0.661 36 A CB -0.389 18.533 19.000 -0.130 0.000 0.801 36 A HN 0.424 nan 8.150 nan 0.000 0.452 37 L N -1.067 120.123 121.223 -0.056 0.000 2.395 37 L HA 0.160 4.500 4.340 0.000 0.000 0.218 37 L C 1.199 178.055 176.870 -0.023 0.000 1.130 37 L CA 0.898 55.714 54.840 -0.040 0.000 0.826 37 L CB -0.273 41.758 42.059 -0.047 0.000 0.941 37 L HN 0.383 nan 8.230 nan 0.000 0.451 38 M N -1.423 118.170 119.600 -0.011 0.000 2.649 38 M HA 0.222 4.702 4.480 0.000 0.000 0.294 38 M C -0.332 175.979 176.300 0.018 0.000 1.206 38 M CA -0.819 54.483 55.300 0.004 0.000 0.928 38 M CB 0.719 33.326 32.600 0.012 0.000 1.571 38 M HN -0.174 nan 8.290 nan 0.000 0.501 39 D N 1.215 121.627 120.400 0.020 0.000 2.341 39 D HA 0.131 4.771 4.640 0.000 0.000 0.245 39 D C -0.458 175.868 176.300 0.043 0.000 1.106 39 D CA 0.042 54.057 54.000 0.025 0.000 0.905 39 D CB 0.641 41.451 40.800 0.016 0.000 1.202 39 D HN 0.429 nan 8.370 nan 0.000 0.426 40 K N 0.051 120.480 120.400 0.048 0.000 3.730 40 K HA -0.142 4.178 4.320 0.000 0.000 0.276 40 K C -2.374 174.282 176.600 0.093 0.000 0.904 40 K CA 0.143 56.465 56.287 0.058 0.000 0.741 40 K CB -1.116 31.405 32.500 0.035 0.000 1.542 40 K HN 0.352 nan 8.250 nan 0.000 0.446 41 P HA 0.189 nan 4.420 nan 0.000 0.279 41 P C -0.469 176.995 177.300 0.274 0.000 1.239 41 P CA -0.391 62.883 63.100 0.290 0.000 0.789 41 P CB 1.349 33.274 31.700 0.374 0.000 0.933 42 V N -0.399 119.587 119.914 0.120 0.000 2.808 42 V HA 0.467 4.587 4.120 0.000 0.000 0.308 42 V C -0.159 175.445 176.094 -0.817 0.000 1.099 42 V CA -1.274 60.844 62.300 -0.304 0.000 0.920 42 V CB 1.907 33.624 31.823 -0.176 0.000 1.014 42 V HN 0.404 nan 8.190 nan 0.000 0.425 43 K N 2.602 122.116 120.400 -1.478 0.000 2.383 43 K HA 0.470 4.790 4.320 0.000 0.000 0.286 43 K C 0.146 176.364 176.600 -0.637 0.000 1.051 43 K CA -0.297 55.064 56.287 -1.544 0.000 0.974 43 K CB 0.956 32.690 32.500 -1.276 0.000 0.968 43 K HN 0.828 nan 8.250 nan 0.000 0.475 44 L N 2.826 123.797 121.223 -0.419 0.000 2.200 44 L HA 0.249 4.589 4.340 0.000 0.000 0.200 44 L C 0.498 177.296 176.870 -0.120 0.000 1.072 44 L CA 0.283 55.009 54.840 -0.190 0.000 0.787 44 L CB 0.281 42.288 42.059 -0.088 0.000 0.957 44 L HN 0.717 nan 8.230 nan 0.000 0.459 45 A N -1.341 121.425 122.820 -0.089 0.000 2.604 45 A HA 0.627 4.947 4.320 0.000 0.000 0.295 45 A C -1.115 176.436 177.584 -0.056 0.000 1.067 45 A CA -0.290 51.718 52.037 -0.048 0.000 0.683 45 A CB 1.829 20.890 19.000 0.101 0.000 1.281 45 A HN -0.139 nan 8.150 nan 0.000 0.407 46 S N 0.343 115.908 115.700 -0.225 0.000 2.776 46 S HA 0.654 5.124 4.470 0.000 0.000 0.284 46 S C -1.658 172.716 174.600 -0.376 0.000 1.160 46 S CA -0.278 57.831 58.200 -0.151 0.000 1.051 46 S CB 0.187 63.344 63.200 -0.071 0.000 1.037 46 S HN 0.766 nan 8.310 nan 0.000 0.485 47 H N 2.616 121.784 119.070 0.164 0.000 2.782 47 H HA 0.617 5.173 4.556 0.000 0.000 0.347 47 H C 0.392 175.845 175.328 0.208 0.000 1.038 47 H CA -0.725 55.431 56.048 0.179 0.000 1.255 47 H CB 1.264 31.151 29.762 0.207 0.000 1.623 47 H HN 0.721 nan 8.280 nan 0.000 0.525 48 R N 0.647 121.276 120.500 0.215 0.000 3.835 48 R HA -0.233 4.107 4.340 0.000 0.000 0.455 48 R C 0.991 177.226 176.300 -0.108 0.000 0.241 48 R CA 1.746 57.876 56.100 0.051 0.000 1.439 48 R CB -0.687 29.656 30.300 0.072 0.000 0.987 48 R HN 0.848 nan 8.270 nan 0.000 0.570 49 E N 1.954 121.908 120.200 -0.410 0.000 2.489 49 E HA 0.009 4.359 4.350 0.000 0.000 0.193 49 E C -0.121 176.230 176.600 -0.415 0.000 1.057 49 E CA 0.625 56.764 56.400 -0.435 0.000 0.866 49 E CB 0.107 29.506 29.700 -0.502 0.000 0.916 49 E HN 0.355 nan 8.360 nan 0.000 0.500 50 F N 1.896 121.900 119.950 0.089 0.000 2.335 50 F HA 0.302 4.829 4.527 0.000 0.000 0.365 50 F C 0.180 176.046 175.800 0.111 0.000 1.122 50 F CA -0.629 57.435 58.000 0.105 0.000 1.151 50 F CB 1.315 40.394 39.000 0.133 0.000 1.282 50 F HN -0.318 nan 8.300 nan 0.000 0.513 51 T N 1.927 116.622 114.554 0.236 0.000 2.771 51 T HA 0.442 4.792 4.350 0.000 0.000 0.281 51 T C -0.074 174.785 174.700 0.265 0.000 0.982 51 T CA -0.594 61.635 62.100 0.216 0.000 0.978 51 T CB 1.196 70.174 68.868 0.184 0.000 0.930 51 T HN 0.395 nan 8.240 nan 0.000 0.447 52 T N 3.272 117.978 114.554 0.253 0.000 2.824 52 T HA 0.519 4.869 4.350 0.000 0.000 0.282 52 T C -1.101 173.754 174.700 0.259 0.000 0.993 52 T CA -0.672 61.573 62.100 0.242 0.000 0.967 52 T CB 0.838 69.799 68.868 0.155 0.000 0.960 52 T HN 0.471 nan 8.240 nan 0.000 0.441 53 W N 1.694 123.012 121.300 0.031 0.000 2.761 53 W HA 0.660 5.320 4.660 -0.000 0.000 0.340 53 W C 0.116 176.642 176.519 0.012 0.000 1.072 53 W CA -1.062 56.293 57.345 0.018 0.000 1.215 53 W CB 1.457 30.925 29.460 0.013 0.000 1.420 53 W HN 0.395 nan 8.180 nan 0.000 0.519 54 R N 1.774 122.383 120.500 0.181 0.000 2.637 54 R HA 0.882 5.222 4.340 0.000 0.000 0.291 54 R C -0.850 175.533 176.300 0.140 0.000 0.963 54 R CA -0.440 55.729 56.100 0.116 0.000 0.901 54 R CB 1.491 31.814 30.300 0.038 0.000 1.160 54 R HN 0.629 nan 8.270 nan 0.000 0.457 55 A N 2.688 125.571 122.820 0.105 0.000 2.564 55 A HA 0.445 4.765 4.320 0.000 0.000 0.288 55 A C -1.523 176.090 177.584 0.048 0.000 1.164 55 A CA -0.716 51.376 52.037 0.092 0.000 0.712 55 A CB 1.821 20.883 19.000 0.104 0.000 1.303 55 A HN 0.736 nan 8.150 nan 0.000 0.418 56 E N -0.170 120.053 120.200 0.037 0.000 2.158 56 E HA 0.522 4.872 4.350 0.000 0.000 0.271 56 E C -1.933 174.674 176.600 0.012 0.000 0.911 56 E CA -0.544 55.868 56.400 0.019 0.000 0.767 56 E CB 1.595 31.304 29.700 0.016 0.000 1.120 56 E HN 0.445 nan 8.360 nan 0.000 0.405 57 L N 4.741 125.966 121.223 0.004 0.000 2.343 57 L HA 0.313 4.653 4.340 0.000 0.000 0.278 57 L C -0.960 175.907 176.870 -0.006 0.000 0.996 57 L CA -0.084 54.755 54.840 -0.003 0.000 0.831 57 L CB 1.248 43.302 42.059 -0.007 0.000 1.232 57 L HN 0.552 nan 8.230 nan 0.000 0.413 58 D N 4.456 124.852 120.400 -0.006 0.000 2.751 58 D HA -0.201 4.439 4.640 0.000 0.000 0.233 58 D C 1.138 177.435 176.300 -0.006 0.000 1.149 58 D CA 1.687 55.683 54.000 -0.007 0.000 0.682 58 D CB -1.040 39.754 40.800 -0.010 0.000 1.068 58 D HN 1.211 nan 8.370 nan 0.000 0.429 59 G N -1.079 107.719 108.800 -0.003 0.000 2.159 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 59 G C 0.152 175.050 174.900 -0.004 0.000 0.977 59 G CA 0.587 45.685 45.100 -0.003 0.000 0.652 59 G HN 0.399 nan 8.290 nan 0.000 0.531 60 K N 1.047 121.444 120.400 -0.006 0.000 2.292 60 K HA 0.435 4.755 4.320 0.000 0.000 0.257 60 K C -2.735 173.861 176.600 -0.007 0.000 0.940 60 K CA -1.938 54.344 56.287 -0.008 0.000 0.811 60 K CB 2.990 35.482 32.500 -0.013 0.000 1.120 60 K HN 0.063 nan 8.250 nan 0.000 0.428 61 P HA 0.098 nan 4.420 nan 0.000 0.271 61 P C -0.499 176.795 177.300 -0.009 0.000 1.220 61 P CA -0.251 62.846 63.100 -0.004 0.000 0.768 61 P CB 0.755 32.451 31.700 -0.007 0.000 0.848 62 V N 4.874 124.788 119.914 0.001 0.000 2.709 62 V HA 0.343 4.463 4.120 0.000 0.000 0.308 62 V C 0.268 176.371 176.094 0.016 0.000 1.062 62 V CA -0.808 61.489 62.300 -0.005 0.000 0.901 62 V CB 2.382 34.202 31.823 -0.005 0.000 1.003 62 V HN 0.402 nan 8.190 nan 0.000 0.425 63 I N 4.267 124.838 120.570 0.002 0.000 2.385 63 I HA 0.459 4.629 4.170 0.000 0.000 0.294 63 I C -0.224 175.924 176.117 0.051 0.000 0.988 63 I CA -0.384 60.936 61.300 0.033 0.000 1.265 63 I CB 1.821 39.826 38.000 0.008 0.000 1.388 63 I HN 0.286 nan 8.210 nan 0.000 0.480 64 V N 5.721 125.698 119.914 0.104 0.000 2.409 64 V HA 0.423 4.543 4.120 0.000 0.000 0.291 64 V C -0.310 175.874 176.094 0.149 0.000 1.020 64 V CA -0.507 61.857 62.300 0.106 0.000 0.848 64 V CB 1.989 33.863 31.823 0.085 0.000 0.990 64 V HN 0.900 nan 8.190 nan 0.000 0.430 65 C N 5.010 124.394 119.300 0.139 0.000 2.551 65 C HA 0.700 5.160 4.460 0.000 0.000 0.332 65 C C 0.469 175.565 174.990 0.176 0.000 1.139 65 C CA -0.377 58.746 59.018 0.175 0.000 1.328 65 C CB 1.090 28.934 27.740 0.173 0.000 1.903 65 C HN 1.046 nan 8.230 nan 0.000 0.459 66 S N 3.418 119.231 115.700 0.189 0.000 2.565 66 S HA 0.360 4.830 4.470 0.000 0.000 0.276 66 S C 0.954 175.698 174.600 0.239 0.000 1.326 66 S CA 0.362 58.657 58.200 0.157 0.000 1.045 66 S CB 1.346 64.603 63.200 0.096 0.000 0.918 66 S HN 1.020 nan 8.310 nan 0.000 0.505 67 T N -0.634 114.022 114.554 0.170 0.000 3.037 67 T HA 0.501 4.851 4.350 0.000 0.000 0.252 67 T C 1.211 175.966 174.700 0.091 0.000 1.073 67 T CA 0.233 62.459 62.100 0.210 0.000 1.091 67 T CB -0.979 67.964 68.868 0.125 0.000 0.935 67 T HN 1.910 nan 8.240 nan 0.000 0.488 68 G N 1.437 110.226 108.800 -0.018 0.000 2.829 68 G HA2 -0.116 3.844 3.960 0.000 0.000 0.628 68 G HA3 -0.116 3.844 3.960 0.000 0.000 0.628 68 G C -0.577 174.302 174.900 -0.036 0.000 1.412 68 G CA -0.571 44.476 45.100 -0.090 0.000 0.864 68 G HN 0.637 nan 8.290 nan 0.000 0.544 69 I N 2.138 122.679 120.570 -0.047 0.000 2.471 69 I HA 0.491 4.661 4.170 0.000 0.000 0.286 69 I C 1.182 177.292 176.117 -0.012 0.000 1.079 69 I CA 1.392 62.679 61.300 -0.023 0.000 1.398 69 I CB 0.539 38.520 38.000 -0.032 0.000 1.403 69 I HN 2.003 nan 8.210 nan 0.000 0.530 70 G N 3.937 112.740 108.800 0.004 0.000 2.629 70 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 70 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 70 G C 0.524 175.430 174.900 0.010 0.000 1.232 70 G CA -0.488 44.616 45.100 0.007 0.000 0.803 70 G HN 0.925 nan 8.290 nan 0.000 0.638 71 G N 0.459 109.264 108.800 0.007 0.000 2.446 71 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 71 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 71 G C 0.170 175.078 174.900 0.013 0.000 1.168 71 G CA 2.150 47.254 45.100 0.007 0.000 0.771 71 G HN 0.701 nan 8.290 nan 0.000 0.551 72 P HA -0.151 nan 4.420 nan 0.000 0.214 72 P C 2.440 179.768 177.300 0.048 0.000 1.163 72 P CA 2.532 65.633 63.100 0.003 0.000 0.889 72 P CB -0.249 31.445 31.700 -0.010 0.000 0.790 73 S N -2.435 113.308 115.700 0.073 0.000 2.436 73 S HA -0.077 4.393 4.470 0.000 0.000 0.228 73 S C 1.909 176.654 174.600 0.243 0.000 1.014 73 S CA 1.500 59.815 58.200 0.192 0.000 0.950 73 S CB -1.834 61.423 63.200 0.095 0.000 0.784 73 S HN 0.088 nan 8.310 nan 0.000 0.504 74 T N 3.279 117.904 114.554 0.119 0.000 2.684 74 T HA -0.136 4.214 4.350 0.000 0.000 0.267 74 T C 2.352 177.060 174.700 0.012 0.000 1.036 74 T CA 1.967 64.107 62.100 0.068 0.000 1.148 74 T CB -0.789 68.086 68.868 0.012 0.000 0.863 74 T HN 0.782 nan 8.240 nan 0.000 0.436 75 S N 1.345 117.059 115.700 0.023 0.000 2.383 75 S HA -0.073 4.397 4.470 0.000 0.000 0.229 75 S C 2.082 176.706 174.600 0.040 0.000 1.030 75 S CA 0.944 59.171 58.200 0.046 0.000 1.002 75 S CB -0.806 62.516 63.200 0.203 0.000 0.829 75 S HN 0.513 nan 8.310 nan 0.000 0.467 76 I N 2.124 122.701 120.570 0.013 0.000 2.163 76 I HA -0.102 4.068 4.170 0.000 0.000 0.240 76 I C 3.145 179.163 176.117 -0.165 0.000 1.081 76 I CA 1.115 62.363 61.300 -0.088 0.000 1.353 76 I CB -0.766 37.106 38.000 -0.213 0.000 1.054 76 I HN 0.440 nan 8.210 nan 0.000 0.407 77 A N 0.542 123.265 122.820 -0.161 0.000 1.865 77 A HA -0.167 4.153 4.320 0.000 0.000 0.217 77 A C 2.421 179.988 177.584 -0.028 0.000 1.191 77 A CA 1.954 53.907 52.037 -0.140 0.000 0.623 77 A CB -1.059 17.990 19.000 0.081 0.000 0.826 77 A HN 0.237 nan 8.150 nan 0.000 0.444 78 V N 0.258 120.124 119.914 -0.079 0.000 2.295 78 V HA -0.264 3.856 4.120 0.000 0.000 0.246 78 V C 2.642 178.664 176.094 -0.121 0.000 1.049 78 V CA 2.518 64.671 62.300 -0.244 0.000 1.024 78 V CB -0.838 30.639 31.823 -0.578 0.000 0.648 78 V HN 0.774 nan 8.190 nan 0.000 0.447 79 E N 0.879 121.032 120.200 -0.079 0.000 2.058 79 E HA -0.252 4.098 4.350 0.000 0.000 0.194 79 E C 2.080 178.701 176.600 0.034 0.000 0.997 79 E CA 2.041 58.442 56.400 0.002 0.000 0.801 79 E CB -0.313 29.422 29.700 0.059 0.000 0.746 79 E HN 0.681 nan 8.360 nan 0.000 0.450 80 E N -0.253 119.955 120.200 0.014 0.000 2.107 80 E HA -0.083 4.267 4.350 0.000 0.000 0.191 80 E C 2.252 178.874 176.600 0.037 0.000 0.982 80 E CA 0.822 57.225 56.400 0.005 0.000 0.809 80 E CB -0.098 29.584 29.700 -0.030 0.000 0.756 80 E HN 0.297 nan 8.360 nan 0.000 0.459 81 L N 0.611 121.893 121.223 0.097 0.000 2.083 81 L HA -0.181 4.159 4.340 0.000 0.000 0.209 81 L C 2.544 179.515 176.870 0.169 0.000 1.083 81 L CA 1.015 55.947 54.840 0.153 0.000 0.752 81 L CB -0.372 41.864 42.059 0.296 0.000 0.899 81 L HN 0.144 nan 8.230 nan 0.000 0.433 82 A N -0.679 122.294 122.820 0.256 0.000 1.933 82 A HA -0.244 4.076 4.320 0.000 0.000 0.218 82 A C 2.206 179.843 177.584 0.089 0.000 1.175 82 A CA 1.440 53.604 52.037 0.212 0.000 0.628 82 A CB -0.424 18.698 19.000 0.202 0.000 0.814 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 Q N -0.653 119.179 119.800 0.055 0.000 2.170 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 83 Q C 1.731 177.730 176.000 -0.001 0.000 0.976 83 Q CA 1.239 57.049 55.803 0.011 0.000 0.858 83 Q CB -0.247 28.479 28.738 -0.022 0.000 0.907 83 Q HN 0.675 nan 8.270 nan 0.000 0.433 84 L N -1.469 119.759 121.223 0.007 0.000 2.554 84 L HA 0.092 4.432 4.340 0.000 0.000 0.226 84 L C 1.210 178.075 176.870 -0.009 0.000 1.137 84 L CA 0.611 55.447 54.840 -0.006 0.000 0.863 84 L CB 0.272 42.329 42.059 -0.003 0.000 0.985 84 L HN 0.436 nan 8.230 nan 0.000 0.451 85 G N -0.622 108.177 108.800 -0.001 0.000 2.227 85 G HA2 -0.162 3.798 3.960 0.000 0.000 0.168 85 G HA3 -0.162 3.798 3.960 0.000 0.000 0.168 85 G C 0.219 175.094 174.900 -0.043 0.000 1.006 85 G CA -0.727 44.364 45.100 -0.015 0.000 0.684 85 G HN 0.033 nan 8.290 nan 0.000 0.489 86 I N 1.385 121.913 120.570 -0.070 0.000 2.556 86 I HA 0.299 4.469 4.170 0.000 0.000 0.284 86 I C 1.312 177.311 176.117 -0.195 0.000 1.114 86 I CA 0.254 61.416 61.300 -0.231 0.000 1.418 86 I CB 0.973 38.710 38.000 -0.439 0.000 1.394 86 I HN 0.102 nan 8.210 nan 0.000 0.552 87 R N 2.971 123.339 120.500 -0.220 0.000 2.369 87 R HA 0.177 4.517 4.340 0.000 0.000 0.210 87 R C -0.056 176.208 176.300 -0.060 0.000 0.881 87 R CA 0.286 56.354 56.100 -0.053 0.000 1.031 87 R CB 0.442 30.733 30.300 -0.015 0.000 1.184 87 R HN 0.513 nan 8.270 nan 0.000 0.581 88 T N 1.637 116.039 114.554 -0.252 0.000 2.792 88 T HA 0.572 4.922 4.350 0.000 0.000 0.280 88 T C -0.931 173.557 174.700 -0.353 0.000 0.990 88 T CA -0.257 61.753 62.100 -0.151 0.000 0.960 88 T CB 1.065 69.880 68.868 -0.088 0.000 0.939 88 T HN -0.168 nan 8.240 nan 0.000 0.439 89 F N 2.695 122.642 119.950 -0.005 0.000 2.493 89 F HA 0.566 5.093 4.527 0.000 0.000 0.329 89 F C -0.220 175.578 175.800 -0.004 0.000 1.126 89 F CA -1.078 56.919 58.000 -0.004 0.000 0.937 89 F CB 1.331 40.324 39.000 -0.011 0.000 1.146 89 F HN 0.218 nan 8.300 nan 0.000 0.442 90 L N 4.294 125.600 121.223 0.138 0.000 2.316 90 L HA 0.514 4.854 4.340 0.000 0.000 0.280 90 L C -0.110 176.811 176.870 0.084 0.000 1.006 90 L CA -0.655 54.235 54.840 0.084 0.000 0.836 90 L CB 1.771 43.850 42.059 0.034 0.000 1.221 90 L HN 0.582 nan 8.230 nan 0.000 0.418 91 R N 4.164 124.708 120.500 0.074 0.000 2.265 91 R HA 0.457 4.797 4.340 0.000 0.000 0.314 91 R C -0.914 175.409 176.300 0.038 0.000 1.053 91 R CA -0.433 55.702 56.100 0.058 0.000 0.931 91 R CB 1.176 31.504 30.300 0.046 0.000 1.024 91 R HN 0.495 nan 8.270 nan 0.000 0.457 92 I N 4.501 125.091 120.570 0.033 0.000 2.389 92 I HA 0.516 4.686 4.170 0.000 0.000 0.288 92 I C -0.622 175.509 176.117 0.022 0.000 0.999 92 I CA -0.008 61.306 61.300 0.023 0.000 1.129 92 I CB 1.275 39.284 38.000 0.015 0.000 1.288 92 I HN 0.854 nan 8.210 nan 0.000 0.444 93 G N 4.851 113.664 108.800 0.022 0.000 2.949 93 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 93 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 93 G C -0.879 174.035 174.900 0.023 0.000 1.395 93 G CA -0.397 44.716 45.100 0.022 0.000 0.901 93 G HN 0.586 nan 8.290 nan 0.000 0.519 94 T N -2.774 111.796 114.554 0.026 0.000 2.945 94 T HA 0.743 5.093 4.350 0.000 0.000 0.286 94 T C -0.303 174.420 174.700 0.038 0.000 1.025 94 T CA -0.645 61.473 62.100 0.031 0.000 1.039 94 T CB 2.016 70.904 68.868 0.034 0.000 1.068 94 T HN 0.814 nan 8.240 nan 0.000 0.497 95 T N -0.555 114.020 114.554 0.035 0.000 2.889 95 T HA 0.635 4.985 4.350 0.000 0.000 0.315 95 T C -0.716 173.999 174.700 0.025 0.000 1.291 95 T CA -0.480 61.639 62.100 0.032 0.000 1.028 95 T CB 1.341 70.218 68.868 0.015 0.000 1.235 95 T HN 1.149 nan 8.240 nan 0.000 0.491 96 G N 1.709 110.524 108.800 0.025 0.000 2.384 96 G HA2 0.651 4.611 3.960 0.000 0.000 0.316 96 G HA3 0.651 4.611 3.960 0.000 0.000 0.316 96 G C -0.022 174.879 174.900 0.001 0.000 1.160 96 G CA -0.212 44.896 45.100 0.014 0.000 0.936 96 G HN 0.971 nan 8.290 nan 0.000 0.455 97 A N 2.262 125.060 122.820 -0.037 0.000 2.371 97 A HA 0.558 4.878 4.320 0.000 0.000 0.257 97 A C 1.098 178.633 177.584 -0.081 0.000 1.089 97 A CA -0.431 51.552 52.037 -0.090 0.000 0.794 97 A CB 0.271 19.193 19.000 -0.130 0.000 1.029 97 A HN 1.257 nan 8.150 nan 0.000 0.488 98 I N -2.084 118.414 120.570 -0.121 0.000 4.154 98 I HA 0.233 4.403 4.170 0.000 0.000 0.334 98 I C -0.121 175.945 176.117 -0.085 0.000 1.371 98 I CA -0.312 60.938 61.300 -0.083 0.000 1.110 98 I CB 0.179 38.113 38.000 -0.110 0.000 1.085 98 I HN 0.341 nan 8.210 nan 0.000 0.398 99 Q N 2.148 121.856 119.800 -0.153 0.000 2.241 99 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 99 Q C -1.921 173.964 176.000 -0.192 0.000 0.917 99 Q CA -1.909 53.796 55.803 -0.164 0.000 0.919 99 Q CB 1.817 30.390 28.738 -0.275 0.000 1.237 99 Q HN -0.004 nan 8.270 nan 0.000 0.434 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.927 178.203 177.300 -0.040 0.000 1.148 100 P CA 1.366 64.446 63.100 -0.032 0.000 0.803 100 P CB 0.085 31.802 31.700 0.029 0.000 0.782 101 H N -1.412 117.619 119.070 -0.065 0.000 2.548 101 H HA 0.136 4.692 4.556 0.000 0.000 0.268 101 H C 0.505 175.772 175.328 -0.102 0.000 0.975 101 H CA 0.057 56.071 56.048 -0.058 0.000 1.195 101 H CB -0.625 29.114 29.762 -0.039 0.000 1.397 101 H HN 0.131 nan 8.280 nan 0.000 0.572 102 I N 2.817 123.008 120.570 -0.630 0.000 2.325 102 I HA 0.085 4.255 4.170 0.000 0.000 0.291 102 I C -0.231 175.771 176.117 -0.191 0.000 1.019 102 I CA -0.265 60.725 61.300 -0.516 0.000 1.302 102 I CB 0.935 38.519 38.000 -0.694 0.000 1.401 102 I HN 0.156 nan 8.210 nan 0.000 0.485 103 N N 4.048 122.715 118.700 -0.055 0.000 2.482 103 N HA 0.412 5.152 4.740 0.000 0.000 0.279 103 N C -0.855 174.641 175.510 -0.024 0.000 1.182 103 N CA -0.860 52.174 53.050 -0.026 0.000 0.969 103 N CB 1.594 40.084 38.487 0.006 0.000 1.201 103 N HN 0.206 nan 8.380 nan 0.000 0.523 104 V N 1.089 120.989 119.914 -0.024 0.000 2.599 104 V HA 0.232 4.352 4.120 0.000 0.000 0.300 104 V C 1.354 177.429 176.094 -0.032 0.000 1.034 104 V CA 1.344 63.631 62.300 -0.022 0.000 1.115 104 V CB 0.097 31.911 31.823 -0.016 0.000 0.934 104 V HN 1.079 nan 8.190 nan 0.000 0.485 105 G N 3.710 112.485 108.800 -0.041 0.000 2.213 105 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 105 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 105 G C -0.054 174.782 174.900 -0.107 0.000 0.992 105 G CA -0.016 45.033 45.100 -0.084 0.000 0.632 105 G HN 0.667 nan 8.290 nan 0.000 0.511 106 D N 0.142 120.519 120.400 -0.037 0.000 2.357 106 D HA 0.495 5.135 4.640 0.000 0.000 0.242 106 D C 0.510 176.825 176.300 0.025 0.000 1.153 106 D CA 0.122 54.129 54.000 0.011 0.000 0.918 106 D CB 1.654 42.535 40.800 0.136 0.000 1.181 106 D HN 0.217 nan 8.370 nan 0.000 0.435 107 V N 2.115 122.054 119.914 0.042 0.000 2.459 107 V HA 0.371 4.491 4.120 0.000 0.000 0.295 107 V C -0.079 176.059 176.094 0.073 0.000 1.029 107 V CA -0.735 61.597 62.300 0.054 0.000 0.874 107 V CB 1.265 33.128 31.823 0.066 0.000 0.985 107 V HN 0.272 nan 8.190 nan 0.000 0.438 108 L N 5.278 126.539 121.223 0.064 0.000 2.333 108 L HA 0.648 4.988 4.340 0.000 0.000 0.280 108 L C -0.680 176.214 176.870 0.040 0.000 1.004 108 L CA -0.812 54.068 54.840 0.066 0.000 0.820 108 L CB 1.920 44.008 42.059 0.047 0.000 1.247 108 L HN 0.319 nan 8.230 nan 0.000 0.416 109 V N 1.730 121.667 119.914 0.038 0.000 2.394 109 V HA 0.305 4.425 4.120 0.000 0.000 0.282 109 V C 0.324 176.431 176.094 0.021 0.000 1.031 109 V CA -0.361 61.953 62.300 0.022 0.000 0.881 109 V CB 1.668 33.497 31.823 0.011 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.531 118.093 114.554 0.013 0.000 2.743 110 T HA 0.204 4.554 4.350 0.000 0.000 0.293 110 T C 1.340 176.048 174.700 0.014 0.000 0.945 110 T CA 0.176 62.281 62.100 0.008 0.000 1.030 110 T CB 1.211 70.079 68.868 -0.001 0.000 0.912 110 T HN 0.974 nan 8.240 nan 0.000 0.483 111 T N 0.968 115.533 114.554 0.017 0.000 2.851 111 T HA 0.438 4.788 4.350 0.000 0.000 0.262 111 T C 0.758 175.471 174.700 0.021 0.000 1.043 111 T CA 0.324 62.441 62.100 0.029 0.000 1.140 111 T CB 0.138 69.028 68.868 0.036 0.000 0.872 111 T HN 0.746 nan 8.240 nan 0.000 0.446 112 A N -0.072 122.750 122.820 0.004 0.000 2.601 112 A HA 0.677 4.997 4.320 0.000 0.000 0.291 112 A C -1.046 176.523 177.584 -0.026 0.000 1.075 112 A CA -0.844 51.190 52.037 -0.005 0.000 0.671 112 A CB 1.327 20.322 19.000 -0.009 0.000 1.277 112 A HN 0.214 nan 8.150 nan 0.000 0.417 113 S N -0.212 115.470 115.700 -0.030 0.000 2.513 113 S HA 0.584 5.054 4.470 0.000 0.000 0.299 113 S C -0.356 174.194 174.600 -0.082 0.000 1.087 113 S CA -0.551 57.613 58.200 -0.060 0.000 1.012 113 S CB 1.670 64.846 63.200 -0.041 0.000 1.044 113 S HN 0.885 nan 8.310 nan 0.000 0.485 114 V N 3.398 123.211 119.914 -0.168 0.000 2.479 114 V HA 0.168 4.288 4.120 0.000 0.000 0.281 114 V C 0.607 176.618 176.094 -0.137 0.000 1.031 114 V CA 0.038 62.198 62.300 -0.233 0.000 1.038 114 V CB -0.148 31.329 31.823 -0.578 0.000 0.981 114 V HN 0.697 nan 8.190 nan 0.000 0.478 115 R N 5.362 125.837 120.500 -0.042 0.000 2.891 115 R HA 0.331 4.671 4.340 0.000 0.000 0.248 115 R C -0.010 176.341 176.300 0.085 0.000 1.439 115 R CA -0.133 55.986 56.100 0.033 0.000 1.288 115 R CB 0.064 30.407 30.300 0.073 0.000 1.212 115 R HN 0.673 nan 8.270 nan 0.000 0.605 116 L N 2.321 123.600 121.223 0.092 0.000 2.912 116 L HA 0.162 4.502 4.340 0.000 0.000 0.240 116 L C 0.187 177.161 176.870 0.173 0.000 1.262 116 L CA -0.278 54.692 54.840 0.217 0.000 1.058 116 L CB -0.688 41.543 42.059 0.287 0.000 1.383 116 L HN 0.507 nan 8.230 nan 0.000 0.512 117 D N -1.344 119.130 120.400 0.123 0.000 2.497 117 D HA 0.316 4.956 4.640 0.000 0.000 0.243 117 D C 0.671 177.030 176.300 0.098 0.000 1.039 117 D CA -0.389 53.665 54.000 0.091 0.000 1.052 117 D CB 2.038 42.873 40.800 0.058 0.000 1.344 117 D HN -0.060 nan 8.370 nan 0.000 0.553 118 G N -0.884 107.958 108.800 0.068 0.000 2.651 118 G HA2 0.207 4.167 3.960 0.000 0.000 0.207 118 G HA3 0.207 4.167 3.960 0.000 0.000 0.207 118 G C 1.308 176.228 174.900 0.033 0.000 1.131 118 G CA 0.608 45.753 45.100 0.075 0.000 0.816 118 G HN 0.615 nan 8.290 nan 0.000 0.534 119 A N 1.739 124.525 122.820 -0.056 0.000 1.972 119 A HA -0.010 4.310 4.320 0.000 0.000 0.219 119 A C 2.682 180.364 177.584 0.164 0.000 1.169 119 A CA 2.395 54.357 52.037 -0.126 0.000 0.635 119 A CB -0.688 18.287 19.000 -0.042 0.000 0.810 119 A HN 0.720 nan 8.150 nan 0.000 0.446 120 S N 0.337 116.145 115.700 0.181 0.000 2.383 120 S HA -0.147 4.323 4.470 0.000 0.000 0.229 120 S C 1.771 176.531 174.600 0.268 0.000 1.030 120 S CA 1.545 59.888 58.200 0.237 0.000 1.002 120 S CB -0.812 62.472 63.200 0.140 0.000 0.829 120 S HN 0.460 nan 8.310 nan 0.000 0.467 121 L N 0.824 122.185 121.223 0.229 0.000 2.265 121 L HA -0.041 4.299 4.340 0.000 0.000 0.215 121 L C 2.423 179.392 176.870 0.165 0.000 1.117 121 L CA 1.232 56.187 54.840 0.193 0.000 0.782 121 L CB -0.762 41.403 42.059 0.178 0.000 0.914 121 L HN 0.508 nan 8.230 nan 0.000 0.441 122 H N -1.786 117.251 119.070 -0.056 0.000 2.556 122 H HA 0.005 4.561 4.556 0.000 0.000 0.268 122 H C 1.308 176.318 175.328 -0.530 0.000 0.996 122 H CA 0.607 56.480 56.048 -0.292 0.000 1.157 122 H CB 0.371 29.893 29.762 -0.399 0.000 1.355 122 H HN 0.359 nan 8.280 nan 0.000 0.597 123 F N -0.315 119.662 119.950 0.045 0.000 2.667 123 F HA 0.427 4.954 4.527 0.000 0.000 0.288 123 F C 0.856 176.572 175.800 -0.139 0.000 1.086 123 F CA -0.011 57.957 58.000 -0.054 0.000 1.297 123 F CB 1.027 39.980 39.000 -0.079 0.000 1.059 123 F HN -0.043 nan 8.300 nan 0.000 0.624 124 A N 0.443 123.293 122.820 0.050 0.000 2.589 124 A HA 0.618 4.939 4.320 0.000 0.000 0.296 124 A C -2.800 174.809 177.584 0.042 0.000 1.062 124 A CA -1.438 50.554 52.037 -0.075 0.000 0.686 124 A CB 0.670 19.436 19.000 -0.391 0.000 1.282 124 A HN -0.179 nan 8.150 nan 0.000 0.404 125 P HA 0.102 nan 4.420 nan 0.000 0.270 125 P C 0.881 178.265 177.300 0.140 0.000 1.223 125 P CA -0.288 62.865 63.100 0.088 0.000 0.785 125 P CB 0.671 32.418 31.700 0.079 0.000 0.923 126 L N 1.746 123.040 121.223 0.117 0.000 2.129 126 L HA -0.210 4.130 4.340 0.000 0.000 0.212 126 L C 2.318 179.269 176.870 0.135 0.000 1.087 126 L CA 1.898 56.813 54.840 0.125 0.000 0.757 126 L CB -1.273 40.846 42.059 0.100 0.000 0.896 126 L HN 0.472 nan 8.230 nan 0.000 0.434 127 E N -1.059 119.218 120.200 0.128 0.000 2.265 127 E HA -0.264 4.086 4.350 0.000 0.000 0.196 127 E C 0.829 177.504 176.600 0.125 0.000 0.996 127 E CA 0.208 56.673 56.400 0.108 0.000 0.832 127 E CB -0.805 28.948 29.700 0.088 0.000 0.756 127 E HN 0.406 nan 8.360 nan 0.000 0.491 128 F N 4.330 124.304 119.950 0.040 0.000 2.495 128 F HA 0.175 4.702 4.527 0.000 0.000 0.365 128 F C -1.967 173.853 175.800 0.033 0.000 1.090 128 F CA -2.509 55.513 58.000 0.037 0.000 1.235 128 F CB 0.632 39.660 39.000 0.046 0.000 1.119 128 F HN -0.145 nan 8.300 nan 0.000 0.562 129 P HA 0.140 nan 4.420 nan 0.000 0.281 129 P C -1.149 176.167 177.300 0.026 0.000 1.252 129 P CA -0.366 62.653 63.100 -0.136 0.000 0.778 129 P CB 1.175 32.729 31.700 -0.244 0.000 0.895 130 A N 4.147 127.018 122.820 0.085 0.000 3.048 130 A HA 0.225 4.545 4.320 0.000 0.000 0.264 130 A C 0.326 177.939 177.584 0.048 0.000 1.796 130 A CA -0.263 51.834 52.037 0.101 0.000 1.445 130 A CB -1.012 18.027 19.000 0.065 0.000 1.074 130 A HN 0.474 nan 8.150 nan 0.000 0.621 131 V N 1.811 121.753 119.914 0.047 0.000 2.481 131 V HA 0.670 4.790 4.120 0.000 0.000 0.286 131 V C 0.656 176.780 176.094 0.050 0.000 1.042 131 V CA -0.209 62.106 62.300 0.024 0.000 0.928 131 V CB 1.316 33.128 31.823 -0.018 0.000 0.986 131 V HN 0.889 nan 8.190 nan 0.000 0.462 132 A N 4.331 127.179 122.820 0.046 0.000 2.351 132 A HA 0.376 4.696 4.320 0.000 0.000 0.257 132 A C 0.093 177.724 177.584 0.079 0.000 1.087 132 A CA -0.193 51.877 52.037 0.054 0.000 0.798 132 A CB 0.145 19.169 19.000 0.041 0.000 1.033 132 A HN 1.040 nan 8.150 nan 0.000 0.488 133 D N 0.345 120.794 120.400 0.081 0.000 2.424 133 D HA 0.080 4.720 4.640 0.000 0.000 0.244 133 D C 0.689 177.061 176.300 0.121 0.000 1.134 133 D CA 0.061 54.125 54.000 0.106 0.000 0.881 133 D CB 0.145 40.999 40.800 0.089 0.000 1.191 133 D HN 0.417 nan 8.370 nan 0.000 0.445 134 F N 2.867 122.827 119.950 0.017 0.000 2.134 134 F HA -0.097 4.430 4.527 0.000 0.000 0.299 134 F C 1.816 177.624 175.800 0.012 0.000 1.097 134 F CA 1.307 59.314 58.000 0.011 0.000 1.264 134 F CB 0.152 39.156 39.000 0.008 0.000 1.001 134 F HN 0.527 nan 8.300 nan 0.000 0.479 135 E N -0.497 119.663 120.200 -0.066 0.000 2.072 135 E HA -0.211 4.139 4.350 0.000 0.000 0.191 135 E C 2.327 178.836 176.600 -0.152 0.000 0.985 135 E CA 1.433 57.739 56.400 -0.157 0.000 0.801 135 E CB -0.421 29.274 29.700 -0.008 0.000 0.750 135 E HN 0.451 nan 8.360 nan 0.000 0.452 136 C N 0.418 119.675 119.300 -0.072 0.000 2.446 136 C HA -0.096 4.364 4.460 0.000 0.000 0.277 136 C C 2.863 177.806 174.990 -0.078 0.000 1.275 136 C CA 1.096 60.084 59.018 -0.050 0.000 1.727 136 C CB -0.896 26.845 27.740 0.003 0.000 2.010 136 C HN 0.506 nan 8.230 nan 0.000 0.486 137 T N 0.558 115.053 114.554 -0.097 0.000 2.746 137 T HA -0.161 4.189 4.350 0.000 0.000 0.267 137 T C 1.806 176.406 174.700 -0.167 0.000 1.039 137 T CA 2.152 64.192 62.100 -0.101 0.000 1.142 137 T CB -0.549 68.282 68.868 -0.061 0.000 0.866 137 T HN 0.585 nan 8.240 nan 0.000 0.444 138 T N 2.087 116.450 114.554 -0.319 0.000 2.684 138 T HA -0.081 4.269 4.350 0.000 0.000 0.267 138 T C 2.402 176.993 174.700 -0.181 0.000 1.036 138 T CA 1.295 63.198 62.100 -0.328 0.000 1.148 138 T CB -0.608 67.934 68.868 -0.543 0.000 0.863 138 T HN 0.445 nan 8.240 nan 0.000 0.436 139 A N 0.906 123.635 122.820 -0.151 0.000 1.933 139 A HA 0.012 4.332 4.320 0.000 0.000 0.218 139 A C 2.306 179.849 177.584 -0.068 0.000 1.175 139 A CA 1.222 53.203 52.037 -0.093 0.000 0.628 139 A CB -0.799 18.157 19.000 -0.074 0.000 0.814 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -0.821 120.364 121.223 -0.064 0.000 2.056 140 L HA -0.130 4.210 4.340 0.000 0.000 0.207 140 L C 2.523 179.370 176.870 -0.038 0.000 1.078 140 L CA 0.901 55.717 54.840 -0.041 0.000 0.749 140 L CB -0.448 41.593 42.059 -0.028 0.000 0.901 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.520 119.363 119.914 -0.051 0.000 2.343 141 V HA -0.229 3.891 4.120 0.000 0.000 0.247 141 V C 2.535 178.605 176.094 -0.041 0.000 1.051 141 V CA 1.548 63.822 62.300 -0.043 0.000 1.036 141 V CB -0.423 31.370 31.823 -0.050 0.000 0.654 141 V HN 0.409 nan 8.190 nan 0.000 0.451 142 E N 0.290 120.459 120.200 -0.052 0.000 2.106 142 E HA -0.134 4.216 4.350 0.000 0.000 0.192 142 E C 2.338 178.917 176.600 -0.036 0.000 0.984 142 E CA 1.455 57.829 56.400 -0.044 0.000 0.806 142 E CB -0.523 29.146 29.700 -0.051 0.000 0.750 142 E HN 0.568 nan 8.360 nan 0.000 0.458 143 A N 1.312 124.109 122.820 -0.037 0.000 1.930 143 A HA -0.036 4.284 4.320 0.000 0.000 0.217 143 A C 2.394 179.960 177.584 -0.030 0.000 1.175 143 A CA 1.840 53.856 52.037 -0.034 0.000 0.627 143 A CB -0.477 18.503 19.000 -0.035 0.000 0.815 143 A HN 0.253 nan 8.150 nan 0.000 0.443 144 A N -0.169 122.638 122.820 -0.021 0.000 1.933 144 A HA -0.140 4.180 4.320 0.000 0.000 0.218 144 A C 2.117 179.697 177.584 -0.006 0.000 1.175 144 A CA 1.728 53.761 52.037 -0.006 0.000 0.628 144 A CB -0.370 18.630 19.000 0.000 0.000 0.814 144 A HN 0.525 nan 8.150 nan 0.000 0.444 145 K N -0.416 119.975 120.400 -0.016 0.000 2.057 145 K HA -0.096 4.224 4.320 0.000 0.000 0.206 145 K C 2.478 179.068 176.600 -0.015 0.000 1.050 145 K CA 1.267 57.545 56.287 -0.015 0.000 0.935 145 K CB -0.226 32.262 32.500 -0.019 0.000 0.715 145 K HN 0.485 nan 8.250 nan 0.000 0.439 146 S N 1.882 117.569 115.700 -0.022 0.000 2.353 146 S HA -0.166 4.304 4.470 0.000 0.000 0.222 146 S C 2.026 176.608 174.600 -0.029 0.000 1.035 146 S CA 1.702 59.887 58.200 -0.025 0.000 1.025 146 S CB -0.242 62.940 63.200 -0.030 0.000 0.902 146 S HN 0.386 nan 8.310 nan 0.000 0.440 147 I N -0.893 119.653 120.570 -0.041 0.000 3.419 147 I HA 0.421 4.591 4.170 0.000 0.000 0.286 147 I C 0.825 176.918 176.117 -0.040 0.000 1.268 147 I CA 0.590 61.852 61.300 -0.063 0.000 1.414 147 I CB -0.497 37.432 38.000 -0.117 0.000 1.074 147 I HN 0.410 nan 8.210 nan 0.000 0.457 148 G N 1.100 109.899 108.800 -0.002 0.000 3.421 148 G HA2 0.311 4.271 3.960 0.000 0.000 0.656 148 G HA3 0.311 4.271 3.960 0.000 0.000 0.656 148 G C -0.491 174.487 174.900 0.131 0.000 1.007 148 G CA -0.300 44.823 45.100 0.038 0.000 0.811 148 G HN 1.188 nan 8.290 nan 0.000 0.433 149 A N 1.974 124.860 122.820 0.110 0.000 2.604 149 A HA 0.928 5.248 4.320 0.000 0.000 0.295 149 A C 0.069 177.658 177.584 0.008 0.000 1.067 149 A CA 0.081 52.205 52.037 0.144 0.000 0.683 149 A CB 1.288 20.421 19.000 0.223 0.000 1.281 149 A HN 1.557 nan 8.150 nan 0.000 0.407 150 T N 2.790 117.317 114.554 -0.044 0.000 2.738 150 T HA 0.468 4.818 4.350 0.000 0.000 0.294 150 T C -0.017 174.575 174.700 -0.179 0.000 0.914 150 T CA 0.502 62.536 62.100 -0.110 0.000 1.052 150 T CB -0.296 68.527 68.868 -0.075 0.000 0.897 150 T HN 0.593 nan 8.240 nan 0.000 0.522 151 T N 4.561 118.962 114.554 -0.254 0.000 2.823 151 T HA 0.401 4.751 4.350 0.000 0.000 0.279 151 T C -0.425 174.024 174.700 -0.418 0.000 0.998 151 T CA -0.814 61.153 62.100 -0.222 0.000 0.994 151 T CB 0.907 69.723 68.868 -0.088 0.000 0.960 151 T HN 0.531 nan 8.240 nan 0.000 0.448 152 H N 0.960 120.044 119.070 0.024 0.000 2.538 152 H HA 0.549 5.105 4.556 0.000 0.000 0.353 152 H C -0.978 174.365 175.328 0.025 0.000 1.109 152 H CA -0.588 55.483 56.048 0.039 0.000 1.192 152 H CB 1.843 31.634 29.762 0.048 0.000 1.555 152 H HN 0.278 nan 8.280 nan 0.000 0.518 153 V N 2.184 122.177 119.914 0.132 0.000 2.448 153 V HA 0.717 4.837 4.120 0.000 0.000 0.295 153 V C 0.562 176.701 176.094 0.075 0.000 1.025 153 V CA -0.199 62.147 62.300 0.077 0.000 0.859 153 V CB 1.339 33.190 31.823 0.047 0.000 0.988 153 V HN 1.105 nan 8.190 nan 0.000 0.431 154 G N 3.133 111.963 108.800 0.051 0.000 2.399 154 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 154 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 154 G C -1.405 173.500 174.900 0.008 0.000 1.236 154 G CA -0.402 44.718 45.100 0.035 0.000 0.914 154 G HN 0.522 nan 8.290 nan 0.000 0.482 155 V N 0.800 120.709 119.914 -0.009 0.000 2.607 155 V HA 0.640 4.760 4.120 0.000 0.000 0.289 155 V C 0.276 176.322 176.094 -0.079 0.000 1.053 155 V CA -0.073 62.203 62.300 -0.041 0.000 0.996 155 V CB 1.325 33.121 31.823 -0.043 0.000 0.995 155 V HN 0.759 nan 8.190 nan 0.000 0.476 156 T N 3.490 117.983 114.554 -0.100 0.000 2.829 156 T HA 0.634 4.984 4.350 0.000 0.000 0.280 156 T C -0.059 174.521 174.700 -0.200 0.000 0.999 156 T CA -0.282 61.739 62.100 -0.133 0.000 0.983 156 T CB 1.612 70.434 68.868 -0.076 0.000 0.968 156 T HN 0.916 nan 8.240 nan 0.000 0.446 157 A N 2.407 125.053 122.820 -0.289 0.000 2.302 157 A HA 0.593 4.913 4.320 0.000 0.000 0.295 157 A C 0.426 177.957 177.584 -0.089 0.000 1.235 157 A CA -0.419 51.413 52.037 -0.341 0.000 0.876 157 A CB 0.263 18.892 19.000 -0.618 0.000 1.133 157 A HN 0.632 nan 8.150 nan 0.000 0.533 158 S N 2.321 117.979 115.700 -0.071 0.000 2.461 158 S HA 0.503 4.973 4.470 0.000 0.000 0.322 158 S C -0.026 174.587 174.600 0.021 0.000 1.063 158 S CA -0.323 57.874 58.200 -0.005 0.000 1.120 158 S CB 0.294 63.486 63.200 -0.014 0.000 0.968 158 S HN 0.924 nan 8.310 nan 0.000 0.467 159 S N 3.241 118.955 115.700 0.023 0.000 2.509 159 S HA 0.366 4.836 4.470 0.000 0.000 0.297 159 S C 0.432 175.018 174.600 -0.024 0.000 1.118 159 S CA -0.618 57.575 58.200 -0.013 0.000 1.074 159 S CB 1.212 64.338 63.200 -0.123 0.000 1.038 159 S HN 0.716 nan 8.310 nan 0.000 0.498 160 D N 1.803 122.195 120.400 -0.013 0.000 2.363 160 D HA 0.112 4.752 4.640 0.000 0.000 0.220 160 D C 0.694 176.981 176.300 -0.022 0.000 0.994 160 D CA 0.824 54.822 54.000 -0.003 0.000 0.890 160 D CB 0.206 41.023 40.800 0.027 0.000 0.906 160 D HN 0.708 nan 8.370 nan 0.000 0.530 161 T N -3.875 110.631 114.554 -0.081 0.000 2.916 161 T HA 0.290 4.640 4.350 0.000 0.000 0.292 161 T C 0.504 175.147 174.700 -0.096 0.000 1.055 161 T CA -0.876 61.191 62.100 -0.055 0.000 1.009 161 T CB 1.271 70.094 68.868 -0.075 0.000 1.118 161 T HN -0.131 nan 8.240 nan 0.000 0.497 162 F N 0.022 119.855 119.950 -0.195 0.000 2.335 162 F HA 0.200 4.727 4.527 0.000 0.000 0.296 162 F C 1.015 176.499 175.800 -0.526 0.000 1.091 162 F CA 0.716 58.485 58.000 -0.384 0.000 1.399 162 F CB -0.066 38.651 39.000 -0.471 0.000 1.067 162 F HN 0.684 nan 8.300 nan 0.000 0.520 163 Y N 0.514 120.765 120.300 -0.081 0.000 2.344 163 Y HA 0.156 4.706 4.550 0.000 0.000 0.261 163 Y C -0.472 175.250 175.900 -0.297 0.000 1.080 163 Y CA 0.413 58.421 58.100 -0.153 0.000 1.151 163 Y CB -1.932 36.523 38.460 -0.008 0.000 1.059 163 Y HN -0.217 nan 8.280 nan 0.000 0.490 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 1.487 178.518 177.300 -0.447 0.000 1.151 164 P CA 2.150 65.111 63.100 -0.231 0.000 0.828 164 P CB -0.201 31.423 31.700 -0.126 0.000 0.788 165 G N -0.090 108.328 108.800 -0.638 0.000 2.509 165 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 165 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 165 G C 1.310 175.788 174.900 -0.703 0.000 1.124 165 G CA 0.263 44.727 45.100 -1.061 0.000 0.776 165 G HN 0.376 nan 8.290 nan 0.000 0.547 166 Q N -0.537 118.826 119.800 -0.730 0.000 2.172 166 Q HA 0.210 4.550 4.340 0.000 0.000 0.217 166 Q C -0.080 175.589 176.000 -0.552 0.000 0.832 166 Q CA -0.308 54.812 55.803 -1.138 0.000 1.010 166 Q CB 0.560 28.491 28.738 -1.345 0.000 1.133 166 Q HN 0.526 nan 8.270 nan 0.000 0.489 167 E N 1.707 121.706 120.200 -0.335 0.000 2.228 167 E HA -0.229 4.121 4.350 0.000 0.000 0.213 167 E C -0.839 175.589 176.600 -0.287 0.000 1.282 167 E CA 0.223 56.470 56.400 -0.255 0.000 0.707 167 E CB -0.374 29.329 29.700 0.006 0.000 1.150 167 E HN 0.337 nan 8.360 nan 0.000 0.362 168 R N 0.091 120.406 120.500 -0.310 0.000 2.297 168 R HA 0.200 4.540 4.340 0.000 0.000 0.308 168 R C 0.296 176.473 176.300 -0.206 0.000 1.029 168 R CA -0.126 55.890 56.100 -0.140 0.000 0.929 168 R CB 0.507 30.791 30.300 -0.026 0.000 1.046 168 R HN 0.208 nan 8.270 nan 0.000 0.461 169 Y N 0.138 120.476 120.300 0.063 0.000 2.444 169 Y HA -0.008 4.542 4.550 0.000 0.000 0.249 169 Y C 0.735 176.666 175.900 0.053 0.000 1.134 169 Y CA -0.268 57.862 58.100 0.050 0.000 1.261 169 Y CB 0.533 39.012 38.460 0.031 0.000 1.143 169 Y HN 0.549 nan 8.280 nan 0.000 0.523 170 D N 1.456 121.975 120.400 0.199 0.000 2.767 170 D HA 0.017 4.657 4.640 0.000 0.000 0.231 170 D C 0.217 176.584 176.300 0.112 0.000 1.105 170 D CA 0.304 54.394 54.000 0.151 0.000 1.024 170 D CB -0.441 40.455 40.800 0.159 0.000 1.123 170 D HN 0.240 nan 8.370 nan 0.000 0.470 171 T N -3.836 110.753 114.554 0.059 0.000 2.831 171 T HA 0.217 4.567 4.350 0.000 0.000 0.287 171 T C 0.860 175.569 174.700 0.016 0.000 1.070 171 T CA -0.974 61.111 62.100 -0.026 0.000 1.010 171 T CB 1.121 69.947 68.868 -0.070 0.000 1.264 171 T HN 0.103 nan 8.240 nan 0.000 0.532 172 Y N 1.331 121.567 120.300 -0.106 0.000 2.128 172 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 172 Y C 2.784 178.665 175.900 -0.031 0.000 1.154 172 Y CA 2.599 60.659 58.100 -0.066 0.000 1.149 172 Y CB -0.301 38.110 38.460 -0.082 0.000 0.976 172 Y HN 0.746 nan 8.280 nan 0.000 0.505 173 S N -0.943 114.661 115.700 -0.160 0.000 2.425 173 S HA 0.112 4.582 4.470 0.000 0.000 0.225 173 S C 1.866 176.402 174.600 -0.105 0.000 1.024 173 S CA 0.690 58.764 58.200 -0.209 0.000 0.951 173 S CB -0.570 62.600 63.200 -0.050 0.000 0.796 173 S HN 1.001 nan 8.310 nan 0.000 0.498 174 G N 1.954 110.741 108.800 -0.021 0.000 2.155 174 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 174 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 174 G C 0.018 175.017 174.900 0.165 0.000 0.983 174 G CA 0.433 45.575 45.100 0.071 0.000 0.676 174 G HN 1.028 nan 8.290 nan 0.000 0.528 175 R N -1.460 119.104 120.500 0.107 0.000 2.803 175 R HA 0.836 5.176 4.340 0.000 0.000 0.276 175 R C -1.026 175.311 176.300 0.062 0.000 0.978 175 R CA -1.063 55.123 56.100 0.144 0.000 0.939 175 R CB 2.263 32.613 30.300 0.085 0.000 1.179 175 R HN 0.243 nan 8.270 nan 0.000 0.472 176 V N 2.594 122.566 119.914 0.097 0.000 2.588 176 V HA 0.258 4.378 4.120 0.000 0.000 0.304 176 V C -0.072 176.093 176.094 0.119 0.000 1.042 176 V CA -1.074 61.232 62.300 0.010 0.000 0.877 176 V CB 1.886 33.598 31.823 -0.186 0.000 0.996 176 V HN 0.692 nan 8.190 nan 0.000 0.425 177 V N 5.986 125.985 119.914 0.143 0.000 2.928 177 V HA 0.018 4.138 4.120 0.000 0.000 0.307 177 V C 1.890 178.089 176.094 0.176 0.000 1.105 177 V CA 0.755 63.156 62.300 0.168 0.000 1.223 177 V CB 0.805 32.751 31.823 0.206 0.000 0.930 177 V HN 0.972 nan 8.190 nan 0.000 0.499 178 R N 3.174 123.749 120.500 0.126 0.000 2.134 178 R HA -0.273 4.067 4.340 0.000 0.000 0.248 178 R C 1.967 178.304 176.300 0.063 0.000 1.143 178 R CA 2.775 58.928 56.100 0.088 0.000 0.957 178 R CB -0.575 29.765 30.300 0.065 0.000 0.867 178 R HN 0.998 nan 8.270 nan 0.000 0.441 179 H N -1.093 117.951 119.070 -0.044 0.000 2.387 179 H HA -0.140 4.416 4.556 0.000 0.000 0.299 179 H C 1.115 176.243 175.328 -0.333 0.000 1.099 179 H CA 2.290 58.209 56.048 -0.215 0.000 1.315 179 H CB -0.119 29.453 29.762 -0.316 0.000 1.380 179 H HN 0.252 nan 8.280 nan 0.000 0.513 180 F N -0.218 119.763 119.950 0.051 0.000 2.695 180 F HA 0.206 4.733 4.527 0.000 0.000 0.303 180 F C 0.824 176.616 175.800 -0.013 0.000 1.091 180 F CA -0.296 57.709 58.000 0.008 0.000 1.300 180 F CB 0.394 39.438 39.000 0.073 0.000 1.071 180 F HN -0.182 nan 8.300 nan 0.000 0.578 181 K N 0.988 121.465 120.400 0.130 0.000 2.412 181 K HA 0.176 4.496 4.320 0.000 0.000 0.284 181 K C 1.072 177.697 176.600 0.041 0.000 1.046 181 K CA 0.843 57.206 56.287 0.128 0.000 0.999 181 K CB 0.458 33.027 32.500 0.116 0.000 0.941 181 K HN 0.412 nan 8.250 nan 0.000 0.474 182 G N 2.200 111.043 108.800 0.072 0.000 2.155 182 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 182 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 182 G C 0.922 175.756 174.900 -0.111 0.000 0.983 182 G CA 0.932 46.027 45.100 -0.008 0.000 0.676 182 G HN 0.660 nan 8.290 nan 0.000 0.528 183 S N -0.805 114.834 115.700 -0.101 0.000 2.387 183 S HA 0.053 4.523 4.470 0.000 0.000 0.226 183 S C 2.256 176.615 174.600 -0.401 0.000 1.026 183 S CA 1.570 59.567 58.200 -0.340 0.000 0.972 183 S CB -0.263 62.919 63.200 -0.030 0.000 0.814 183 S HN 0.611 nan 8.310 nan 0.000 0.477 184 M N 1.526 121.150 119.600 0.040 0.000 2.086 184 M HA -0.119 4.361 4.480 0.000 0.000 0.261 184 M C 2.421 178.749 176.300 0.046 0.000 1.067 184 M CA 2.046 57.468 55.300 0.202 0.000 1.116 184 M CB -0.283 32.491 32.600 0.290 0.000 1.348 184 M HN 0.497 nan 8.290 nan 0.000 0.407 185 E N -0.167 120.024 120.200 -0.014 0.000 2.118 185 E HA -0.296 4.054 4.350 0.000 0.000 0.195 185 E C 1.761 178.309 176.600 -0.086 0.000 0.992 185 E CA 1.737 58.118 56.400 -0.032 0.000 0.804 185 E CB 0.007 29.687 29.700 -0.033 0.000 0.741 185 E HN 0.565 nan 8.360 nan 0.000 0.458 186 E N -0.127 119.939 120.200 -0.224 0.000 2.047 186 E HA -0.175 4.175 4.350 0.000 0.000 0.191 186 E C 1.674 178.179 176.600 -0.159 0.000 0.987 186 E CA 1.800 58.019 56.400 -0.302 0.000 0.799 186 E CB -0.359 28.994 29.700 -0.579 0.000 0.752 186 E HN 0.401 nan 8.360 nan 0.000 0.449 187 W N 0.747 122.042 121.300 -0.008 0.000 2.358 187 W HA -0.165 4.495 4.660 0.000 0.000 0.303 187 W C 2.557 179.039 176.519 -0.060 0.000 1.208 187 W CA 0.586 57.904 57.345 -0.045 0.000 1.274 187 W CB -0.239 29.163 29.460 -0.096 0.000 1.138 187 W HN 0.173 nan 8.180 nan 0.000 0.515 188 Q N 0.437 120.323 119.800 0.143 0.000 2.061 188 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 188 Q C 2.509 178.543 176.000 0.057 0.000 0.984 188 Q CA 1.869 57.713 55.803 0.068 0.000 0.846 188 Q CB -0.642 28.120 28.738 0.040 0.000 0.902 188 Q HN 0.336 nan 8.270 nan 0.000 0.421 189 A N 0.389 123.233 122.820 0.040 0.000 2.019 189 A HA -0.120 4.200 4.320 0.000 0.000 0.219 189 A C 1.840 179.451 177.584 0.046 0.000 1.164 189 A CA 1.145 53.199 52.037 0.028 0.000 0.644 189 A CB -0.327 18.673 19.000 -0.000 0.000 0.805 189 A HN 0.310 nan 8.150 nan 0.000 0.449 190 M N -1.257 118.392 119.600 0.083 0.000 2.561 190 M HA 0.167 4.647 4.480 0.000 0.000 0.238 190 M C 1.291 177.641 176.300 0.083 0.000 1.131 190 M CA 0.744 56.105 55.300 0.101 0.000 1.046 190 M CB 0.244 32.952 32.600 0.180 0.000 1.532 190 M HN 0.604 nan 8.290 nan 0.000 0.497 191 G N 0.695 109.538 108.800 0.072 0.000 2.143 191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 191 G C 0.053 174.977 174.900 0.039 0.000 0.981 191 G CA -0.181 44.953 45.100 0.057 0.000 0.665 191 G HN 0.314 nan 8.290 nan 0.000 0.528 192 V N 1.775 121.710 119.914 0.035 0.000 2.599 192 V HA 0.177 4.297 4.120 0.000 0.000 0.300 192 V C 1.884 177.930 176.094 -0.079 0.000 1.034 192 V CA 1.062 63.340 62.300 -0.037 0.000 1.115 192 V CB 1.146 32.928 31.823 -0.068 0.000 0.934 192 V HN 0.410 nan 8.190 nan 0.000 0.485 193 M N 3.627 123.166 119.600 -0.101 0.000 2.193 193 M HA 0.075 4.555 4.480 0.000 0.000 0.265 193 M C 0.699 176.894 176.300 -0.175 0.000 1.071 193 M CA 1.427 56.652 55.300 -0.126 0.000 1.140 193 M CB -0.094 32.452 32.600 -0.090 0.000 1.369 193 M HN 0.988 nan 8.290 nan 0.000 0.423 194 N N -2.335 116.239 118.700 -0.210 0.000 3.046 194 N HA 0.279 5.019 4.740 0.000 0.000 0.243 194 N C -1.816 173.529 175.510 -0.275 0.000 1.452 194 N CA -0.927 51.999 53.050 -0.207 0.000 0.882 194 N CB 1.074 39.500 38.487 -0.102 0.000 1.425 194 N HN -0.034 nan 8.380 nan 0.000 0.517 195 Y N -0.429 119.817 120.300 -0.091 0.000 2.352 195 Y HA 0.454 5.004 4.550 0.000 0.000 0.339 195 Y C -0.219 175.624 175.900 -0.095 0.000 0.992 195 Y CA -0.402 57.630 58.100 -0.114 0.000 1.100 195 Y CB 1.724 40.094 38.460 -0.150 0.000 1.192 195 Y HN 0.838 nan 8.280 nan 0.000 0.458 196 E N 0.643 120.903 120.200 0.100 0.000 2.391 196 E HA 0.488 4.838 4.350 0.000 0.000 0.256 196 E C -0.939 175.683 176.600 0.038 0.000 0.975 196 E CA -0.801 55.632 56.400 0.054 0.000 0.881 196 E CB 1.196 30.916 29.700 0.035 0.000 1.728 196 E HN 0.530 nan 8.360 nan 0.000 0.446 197 M N -0.585 119.034 119.600 0.031 0.000 2.340 197 M HA 0.329 4.809 4.480 0.000 0.000 0.345 197 M C -0.138 176.172 176.300 0.016 0.000 1.008 197 M CA 0.250 55.563 55.300 0.022 0.000 0.987 197 M CB 0.678 33.298 32.600 0.034 0.000 1.598 197 M HN 0.526 nan 8.290 nan 0.000 0.569 198 E N -0.806 119.402 120.200 0.012 0.000 2.535 198 E HA 0.063 4.413 4.350 0.000 0.000 0.216 198 E C 1.800 178.396 176.600 -0.007 0.000 0.845 198 E CA 0.571 56.974 56.400 0.004 0.000 1.306 198 E CB 0.415 30.121 29.700 0.009 0.000 1.291 198 E HN 0.299 nan 8.360 nan 0.000 0.635 199 S N 0.915 116.613 115.700 -0.004 0.000 2.382 199 S HA -0.106 4.364 4.470 0.000 0.000 0.228 199 S C 2.234 176.825 174.600 -0.014 0.000 1.027 199 S CA 0.995 59.189 58.200 -0.010 0.000 0.991 199 S CB -0.307 62.889 63.200 -0.007 0.000 0.823 199 S HN 0.225 nan 8.310 nan 0.000 0.469 200 A N 1.761 124.577 122.820 -0.007 0.000 1.883 200 A HA -0.058 4.262 4.320 0.000 0.000 0.217 200 A C 2.456 180.042 177.584 0.003 0.000 1.186 200 A CA 2.234 54.275 52.037 0.007 0.000 0.624 200 A CB -1.740 17.270 19.000 0.017 0.000 0.822 200 A HN 0.571 nan 8.150 nan 0.000 0.444 201 T N -0.048 114.500 114.554 -0.010 0.000 2.674 201 T HA -0.127 4.223 4.350 0.000 0.000 0.265 201 T C 1.889 176.506 174.700 -0.139 0.000 1.039 201 T CA 1.548 63.624 62.100 -0.039 0.000 1.150 201 T CB -0.436 68.420 68.868 -0.020 0.000 0.864 201 T HN 0.379 nan 8.240 nan 0.000 0.427 202 L N 1.028 122.177 121.223 -0.123 0.000 1.989 202 L HA -0.026 4.314 4.340 0.000 0.000 0.211 202 L C 2.195 178.968 176.870 -0.162 0.000 1.071 202 L CA 1.742 56.477 54.840 -0.176 0.000 0.749 202 L CB -0.669 41.324 42.059 -0.109 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.431 203 L N -1.199 119.979 121.223 -0.074 0.000 2.056 203 L HA -0.171 4.169 4.340 0.000 0.000 0.207 203 L C 2.379 179.249 176.870 0.001 0.000 1.078 203 L CA 1.629 56.455 54.840 -0.023 0.000 0.749 203 L CB -1.177 40.890 42.059 0.014 0.000 0.901 203 L HN 0.317 nan 8.230 nan 0.000 0.433 204 T N 0.649 115.201 114.554 -0.004 0.000 2.701 204 T HA -0.220 4.130 4.350 0.000 0.000 0.263 204 T C 1.861 176.475 174.700 -0.143 0.000 1.040 204 T CA 1.923 64.045 62.100 0.035 0.000 1.147 204 T CB -0.257 68.652 68.868 0.069 0.000 0.865 204 T HN 0.446 nan 8.240 nan 0.000 0.426 205 M N 0.208 119.584 119.600 -0.373 0.000 2.296 205 M HA -0.009 4.471 4.480 0.000 0.000 0.265 205 M C 2.143 178.185 176.300 -0.431 0.000 1.064 205 M CA 1.480 56.334 55.300 -0.744 0.000 1.109 205 M CB -0.965 30.715 32.600 -1.534 0.000 1.396 205 M HN 0.187 nan 8.290 nan 0.000 0.430 206 C N 1.176 120.308 119.300 -0.280 0.000 2.522 206 C HA 0.235 4.695 4.460 0.000 0.000 0.280 206 C C 3.245 178.219 174.990 -0.027 0.000 1.303 206 C CA 0.862 59.789 59.018 -0.151 0.000 1.709 206 C CB -0.990 26.682 27.740 -0.114 0.000 2.071 206 C HN 0.760 nan 8.230 nan 0.000 0.492 207 A N 1.040 123.882 122.820 0.037 0.000 2.015 207 A HA -0.112 4.208 4.320 0.000 0.000 0.219 207 A C 2.119 179.812 177.584 0.183 0.000 1.163 207 A CA 2.040 54.176 52.037 0.166 0.000 0.646 207 A CB -0.552 18.625 19.000 0.295 0.000 0.806 207 A HN 0.700 nan 8.150 nan 0.000 0.448 208 S N -1.942 113.742 115.700 -0.027 0.000 2.556 208 S HA 0.183 4.653 4.470 0.000 0.000 0.216 208 S C 0.931 175.486 174.600 -0.075 0.000 0.970 208 S CA 0.212 58.294 58.200 -0.197 0.000 0.912 208 S CB 0.108 62.959 63.200 -0.582 0.000 0.790 208 S HN 0.624 nan 8.310 nan 0.000 0.504 209 Q N 0.217 119.999 119.800 -0.029 0.000 2.093 209 Q HA 0.337 4.677 4.340 0.000 0.000 0.217 209 Q C 0.649 176.666 176.000 0.028 0.000 0.785 209 Q CA 0.084 55.886 55.803 -0.001 0.000 1.038 209 Q CB 1.124 29.852 28.738 -0.017 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.547 110.374 108.800 0.045 0.000 2.176 210 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 210 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 210 G C -0.159 174.784 174.900 0.071 0.000 1.024 210 G CA 0.184 45.321 45.100 0.060 0.000 0.755 210 G HN 0.238 nan 8.290 nan 0.000 0.507 211 L N -0.383 120.886 121.223 0.077 0.000 2.325 211 L HA 0.631 4.971 4.340 0.000 0.000 0.278 211 L C 0.979 177.927 176.870 0.131 0.000 1.023 211 L CA -1.117 53.800 54.840 0.129 0.000 0.811 211 L CB 1.368 43.528 42.059 0.169 0.000 1.249 211 L HN 0.052 nan 8.230 nan 0.000 0.431 212 R N 1.964 122.557 120.500 0.155 0.000 2.308 212 R HA 0.723 5.063 4.340 0.000 0.000 0.305 212 R C -0.636 175.768 176.300 0.172 0.000 1.053 212 R CA -0.424 55.753 56.100 0.129 0.000 0.957 212 R CB 1.360 31.712 30.300 0.087 0.000 1.022 212 R HN 0.710 nan 8.270 nan 0.000 0.461 213 A N 1.621 124.514 122.820 0.123 0.000 2.449 213 A HA 0.769 5.089 4.320 0.000 0.000 0.302 213 A C -0.639 176.989 177.584 0.074 0.000 1.048 213 A CA -0.661 51.447 52.037 0.118 0.000 0.708 213 A CB 2.130 21.170 19.000 0.068 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N 0.031 108.872 108.800 0.068 0.000 2.563 214 G HA2 0.659 4.619 3.960 0.000 0.000 0.302 214 G HA3 0.659 4.619 3.960 0.000 0.000 0.302 214 G C -1.171 173.750 174.900 0.036 0.000 1.301 214 G CA -0.562 44.560 45.100 0.038 0.000 0.965 214 G HN 0.987 nan 8.290 nan 0.000 0.480 215 M N 2.129 121.742 119.600 0.023 0.000 2.213 215 M HA 0.696 5.176 4.480 0.000 0.000 0.286 215 M C -1.798 174.512 176.300 0.016 0.000 1.008 215 M CA -0.923 54.389 55.300 0.020 0.000 0.937 215 M CB 1.824 34.433 32.600 0.015 0.000 1.600 215 M HN 0.593 nan 8.290 nan 0.000 0.450 216 V N 4.156 124.081 119.914 0.018 0.000 2.841 216 V HA 1.040 5.160 4.120 0.000 0.000 0.310 216 V C -1.555 174.553 176.094 0.022 0.000 1.090 216 V CA 0.036 62.348 62.300 0.019 0.000 0.930 216 V CB 1.994 33.828 31.823 0.017 0.000 1.014 216 V HN 1.153 nan 8.190 nan 0.000 0.425 217 A N 3.673 126.508 122.820 0.025 0.000 2.549 217 A HA 0.890 5.210 4.320 0.000 0.000 0.297 217 A C -0.287 177.315 177.584 0.030 0.000 1.061 217 A CA -0.113 51.939 52.037 0.025 0.000 0.690 217 A CB 1.880 20.892 19.000 0.020 0.000 1.287 217 A HN 1.494 nan 8.150 nan 0.000 0.402 218 G N 0.224 109.042 108.800 0.030 0.000 2.332 218 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 218 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 218 G C -0.482 174.428 174.900 0.017 0.000 1.123 218 G CA -0.350 44.767 45.100 0.028 0.000 0.873 218 G HN 0.919 nan 8.290 nan 0.000 0.460 219 V N 3.989 123.908 119.914 0.008 0.000 2.439 219 V HA 0.093 4.213 4.120 0.000 0.000 0.271 219 V C 1.309 177.402 176.094 -0.002 0.000 1.040 219 V CA 0.081 62.380 62.300 -0.002 0.000 1.002 219 V CB 0.487 32.301 31.823 -0.014 0.000 1.000 219 V HN 0.770 nan 8.190 nan 0.000 0.477 220 I N 2.832 123.406 120.570 0.007 0.000 4.070 220 I HA 0.472 4.642 4.170 0.000 0.000 0.328 220 I C 0.219 176.343 176.117 0.012 0.000 1.298 220 I CA 0.299 61.605 61.300 0.010 0.000 1.173 220 I CB 0.819 38.831 38.000 0.019 0.000 1.051 220 I HN 0.381 nan 8.210 nan 0.000 0.409 221 V N 1.685 121.605 119.914 0.009 0.000 2.969 221 V HA 0.388 4.508 4.120 0.000 0.000 0.304 221 V C -1.484 174.605 176.094 -0.007 0.000 1.192 221 V CA -0.606 61.698 62.300 0.007 0.000 0.962 221 V CB 2.445 34.281 31.823 0.022 0.000 1.045 221 V HN 0.328 nan 8.190 nan 0.000 0.428 222 N N 4.297 122.990 118.700 -0.012 0.000 2.417 222 N HA 0.358 5.098 4.740 0.000 0.000 0.274 222 N C 0.750 176.256 175.510 -0.007 0.000 0.987 222 N CA -0.579 52.456 53.050 -0.025 0.000 0.912 222 N CB 1.739 40.201 38.487 -0.042 0.000 1.177 222 N HN 0.514 nan 8.380 nan 0.000 0.490 223 R N 0.970 121.471 120.500 0.001 0.000 2.237 223 R HA -0.042 4.298 4.340 0.000 0.000 0.219 223 R C 1.224 177.538 176.300 0.024 0.000 1.080 223 R CA 1.015 57.128 56.100 0.022 0.000 0.995 223 R CB -0.551 29.782 30.300 0.054 0.000 0.875 223 R HN 0.676 nan 8.270 nan 0.000 0.462 224 T N -2.265 112.294 114.554 0.009 0.000 3.107 224 T HA 0.022 4.372 4.350 0.000 0.000 0.249 224 T C 1.506 176.211 174.700 0.008 0.000 1.096 224 T CA 0.238 62.343 62.100 0.010 0.000 1.012 224 T CB 0.226 69.095 68.868 0.001 0.000 0.977 224 T HN 0.398 nan 8.240 nan 0.000 0.527 225 Q N -0.123 119.681 119.800 0.007 0.000 2.519 225 Q HA 0.227 4.567 4.340 0.000 0.000 0.248 225 Q C 0.583 176.591 176.000 0.013 0.000 0.804 225 Q CA -0.393 55.415 55.803 0.007 0.000 0.979 225 Q CB 0.276 29.015 28.738 0.002 0.000 1.282 225 Q HN 0.548 nan 8.270 nan 0.000 0.558 226 Q N 0.109 119.918 119.800 0.014 0.000 2.565 226 Q HA 0.348 4.688 4.340 0.000 0.000 0.294 226 Q C -0.511 175.504 176.000 0.026 0.000 1.005 226 Q CA -0.227 55.588 55.803 0.020 0.000 0.771 226 Q CB 2.127 30.875 28.738 0.017 0.000 1.486 226 Q HN 0.093 nan 8.270 nan 0.000 0.422 227 E N 0.994 121.215 120.200 0.035 0.000 2.357 227 E HA 0.309 4.659 4.350 0.000 0.000 0.202 227 E C -0.100 176.534 176.600 0.056 0.000 0.855 227 E CA 0.239 56.667 56.400 0.046 0.000 1.048 227 E CB 0.341 30.076 29.700 0.059 0.000 1.037 227 E HN 0.638 nan 8.360 nan 0.000 0.499 228 I N 3.777 124.378 120.570 0.051 0.000 2.379 228 I HA 0.287 4.457 4.170 0.000 0.000 0.290 228 I C -2.048 174.091 176.117 0.037 0.000 1.063 228 I CA -2.019 59.311 61.300 0.049 0.000 1.351 228 I CB 0.860 38.886 38.000 0.044 0.000 1.410 228 I HN 0.080 nan 8.210 nan 0.000 0.505 229 P HA 0.134 nan 4.420 nan 0.000 0.282 229 P C -0.614 176.697 177.300 0.019 0.000 1.249 229 P CA -0.616 62.499 63.100 0.026 0.000 0.806 229 P CB 0.568 32.285 31.700 0.029 0.000 0.984 230 N N 1.258 119.966 118.700 0.013 0.000 2.518 230 N HA 0.057 4.797 4.740 0.000 0.000 0.266 230 N C 1.097 176.611 175.510 0.007 0.000 1.196 230 N CA 0.048 53.104 53.050 0.009 0.000 0.947 230 N CB 1.219 39.710 38.487 0.007 0.000 1.098 230 N HN 0.374 nan 8.380 nan 0.000 0.450 231 A N 3.744 126.567 122.820 0.005 0.000 1.898 231 A HA -0.143 4.177 4.320 0.000 0.000 0.216 231 A C 1.922 179.506 177.584 0.002 0.000 1.181 231 A CA 1.240 53.279 52.037 0.002 0.000 0.620 231 A CB -0.423 18.578 19.000 0.001 0.000 0.819 231 A HN 0.903 nan 8.150 nan 0.000 0.442 232 E N -0.203 119.998 120.200 0.002 0.000 2.046 232 E HA -0.164 4.186 4.350 0.000 0.000 0.190 232 E C 2.185 178.787 176.600 0.003 0.000 0.982 232 E CA 1.837 58.238 56.400 0.002 0.000 0.800 232 E CB -0.176 29.525 29.700 0.002 0.000 0.756 232 E HN 0.727 nan 8.360 nan 0.000 0.449 233 T N -0.859 113.696 114.554 0.002 0.000 2.867 233 T HA -0.116 4.234 4.350 0.000 0.000 0.268 233 T C 2.038 176.739 174.700 0.001 0.000 1.057 233 T CA 0.983 63.083 62.100 -0.000 0.000 1.136 233 T CB -0.208 68.658 68.868 -0.003 0.000 0.874 233 T HN 0.078 nan 8.240 nan 0.000 0.466 234 M N 1.253 120.855 119.600 0.004 0.000 2.117 234 M HA -0.077 4.403 4.480 0.000 0.000 0.262 234 M C 3.110 179.414 176.300 0.006 0.000 1.065 234 M CA 2.387 57.690 55.300 0.005 0.000 1.114 234 M CB -0.531 32.072 32.600 0.005 0.000 1.361 234 M HN 0.591 nan 8.290 nan 0.000 0.408 235 K N -0.093 120.310 120.400 0.004 0.000 2.097 235 K HA -0.174 4.146 4.320 0.000 0.000 0.205 235 K C 1.569 178.177 176.600 0.014 0.000 1.050 235 K CA 1.678 57.968 56.287 0.004 0.000 0.938 235 K CB -1.034 31.466 32.500 -0.001 0.000 0.718 235 K HN 0.571 nan 8.250 nan 0.000 0.442 236 Q N -0.139 119.672 119.800 0.019 0.000 2.079 236 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 236 Q C 2.202 178.237 176.000 0.059 0.000 0.974 236 Q CA 2.039 57.865 55.803 0.037 0.000 0.840 236 Q CB -0.177 28.577 28.738 0.026 0.000 0.898 236 Q HN 0.628 nan 8.270 nan 0.000 0.430 237 T N 0.691 115.263 114.554 0.030 0.000 2.777 237 T HA -0.169 4.181 4.350 0.000 0.000 0.266 237 T C 1.530 176.267 174.700 0.061 0.000 1.040 237 T CA 1.384 63.503 62.100 0.031 0.000 1.141 237 T CB -0.194 68.674 68.868 0.001 0.000 0.868 237 T HN 0.393 nan 8.240 nan 0.000 0.444 238 E N 0.710 120.932 120.200 0.037 0.000 2.085 238 E HA -0.136 4.214 4.350 0.000 0.000 0.194 238 E C 2.376 178.995 176.600 0.031 0.000 0.994 238 E CA 1.176 57.592 56.400 0.027 0.000 0.801 238 E CB -0.051 29.654 29.700 0.007 0.000 0.743 238 E HN 0.327 nan 8.360 nan 0.000 0.453 239 S N -0.687 115.034 115.700 0.035 0.000 2.382 239 S HA -0.175 4.295 4.470 0.000 0.000 0.228 239 S C 1.661 176.280 174.600 0.031 0.000 1.027 239 S CA 1.258 59.471 58.200 0.021 0.000 0.991 239 S CB -0.358 62.852 63.200 0.017 0.000 0.823 239 S HN 0.406 nan 8.310 nan 0.000 0.469 240 H N 1.137 120.199 119.070 -0.014 0.000 2.353 240 H HA 0.040 4.596 4.556 0.000 0.000 0.300 240 H C 2.149 177.469 175.328 -0.012 0.000 1.090 240 H CA 1.590 57.630 56.048 -0.012 0.000 1.327 240 H CB -0.265 29.492 29.762 -0.008 0.000 1.383 240 H HN 0.369 nan 8.280 nan 0.000 0.508 241 A N -0.400 122.495 122.820 0.126 0.000 1.929 241 A HA -0.079 4.241 4.320 0.000 0.000 0.216 241 A C 2.575 180.169 177.584 0.016 0.000 1.176 241 A CA 1.330 53.407 52.037 0.067 0.000 0.628 241 A CB -0.671 18.363 19.000 0.056 0.000 0.816 241 A HN 0.310 nan 8.150 nan 0.000 0.444 242 V N 0.294 120.209 119.914 0.001 0.000 2.407 242 V HA -0.226 3.894 4.120 0.000 0.000 0.248 242 V C 3.196 179.268 176.094 -0.038 0.000 1.055 242 V CA 2.542 64.830 62.300 -0.020 0.000 1.049 242 V CB -0.996 30.809 31.823 -0.029 0.000 0.662 242 V HN 0.729 nan 8.190 nan 0.000 0.455 243 K N -0.113 120.251 120.400 -0.059 0.000 2.097 243 K HA -0.125 4.195 4.320 0.000 0.000 0.206 243 K C 1.898 178.454 176.600 -0.072 0.000 1.049 243 K CA 1.931 58.168 56.287 -0.083 0.000 0.933 243 K CB -0.750 31.667 32.500 -0.139 0.000 0.717 243 K HN 0.544 nan 8.250 nan 0.000 0.442 244 I N -0.123 120.410 120.570 -0.062 0.000 2.252 244 I HA -0.169 4.001 4.170 0.000 0.000 0.245 244 I C 2.420 178.520 176.117 -0.028 0.000 1.102 244 I CA 0.826 62.102 61.300 -0.041 0.000 1.385 244 I CB 0.041 38.032 38.000 -0.015 0.000 1.064 244 I HN 0.191 nan 8.210 nan 0.000 0.414 245 V N 0.248 120.151 119.914 -0.019 0.000 2.515 245 V HA -0.196 3.924 4.120 0.000 0.000 0.250 245 V C 2.295 178.378 176.094 -0.019 0.000 1.058 245 V CA 1.548 63.841 62.300 -0.013 0.000 1.064 245 V CB 0.160 31.981 31.823 -0.003 0.000 0.675 245 V HN 0.213 nan 8.190 nan 0.000 0.461 246 V N -0.313 119.586 119.914 -0.026 0.000 2.323 246 V HA -0.152 3.968 4.120 0.000 0.000 0.244 246 V C 2.520 178.597 176.094 -0.029 0.000 1.041 246 V CA 2.043 64.327 62.300 -0.027 0.000 1.025 246 V CB -0.593 31.211 31.823 -0.031 0.000 0.656 246 V HN 0.573 nan 8.190 nan 0.000 0.451 247 E N 0.762 120.942 120.200 -0.034 0.000 2.153 247 E HA -0.170 4.180 4.350 0.000 0.000 0.194 247 E C 2.107 178.688 176.600 -0.032 0.000 0.988 247 E CA 1.576 57.955 56.400 -0.035 0.000 0.811 247 E CB -0.439 29.236 29.700 -0.041 0.000 0.746 247 E HN 0.528 nan 8.360 nan 0.000 0.466 248 A N 0.488 123.290 122.820 -0.031 0.000 1.898 248 A HA 0.029 4.349 4.320 0.000 0.000 0.216 248 A C 2.408 179.974 177.584 -0.030 0.000 1.181 248 A CA 1.776 53.794 52.037 -0.032 0.000 0.620 248 A CB -0.847 18.136 19.000 -0.029 0.000 0.819 248 A HN 0.335 nan 8.150 nan 0.000 0.442 249 A N -0.354 122.450 122.820 -0.026 0.000 1.933 249 A HA -0.173 4.147 4.320 0.000 0.000 0.218 249 A C 2.208 179.776 177.584 -0.027 0.000 1.175 249 A CA 1.674 53.694 52.037 -0.027 0.000 0.628 249 A CB -0.464 18.522 19.000 -0.024 0.000 0.814 249 A HN 0.523 nan 8.150 nan 0.000 0.444 250 R N -0.905 119.579 120.500 -0.026 0.000 2.091 250 R HA -0.078 4.262 4.340 0.000 0.000 0.238 250 R C 2.287 178.572 176.300 -0.024 0.000 1.136 250 R CA 1.662 57.748 56.100 -0.024 0.000 0.959 250 R CB -0.175 30.111 30.300 -0.023 0.000 0.856 250 R HN 0.471 nan 8.270 nan 0.000 0.437 251 R N -0.407 120.077 120.500 -0.028 0.000 2.276 251 R HA 0.031 4.371 4.340 0.000 0.000 0.203 251 R C 1.276 177.559 176.300 -0.029 0.000 1.017 251 R CA 0.638 56.721 56.100 -0.029 0.000 1.010 251 R CB 0.236 30.515 30.300 -0.036 0.000 0.900 251 R HN 0.192 nan 8.270 nan 0.000 0.469 252 L N 0.131 121.337 121.223 -0.029 0.000 2.693 252 L HA 0.221 4.561 4.340 0.000 0.000 0.235 252 L C 0.275 177.129 176.870 -0.026 0.000 1.127 252 L CA -0.237 54.587 54.840 -0.027 0.000 0.914 252 L CB 0.324 42.365 42.059 -0.030 0.000 1.193 252 L HN 0.043 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502