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 2eh8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTPLS LSVTPGQPAS IScKSSSNGK TYLNWLLQKP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFSGSGSGTD FTLKISRVEA EDVGVYYcVQ GTHFPQTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.262 176.300 -0.064 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 I N 2.173 122.697 120.570 -0.078 0.000 2.581 2 I HA 0.035 4.193 4.170 -0.020 0.000 0.285 2 I C 0.677 176.770 176.117 -0.041 0.000 1.129 2 I CA 0.563 61.822 61.300 -0.069 0.000 1.397 2 I CB 0.287 38.266 38.000 -0.035 0.000 1.399 2 I HN 0.312 nan 8.210 nan 0.000 0.537 3 Q N 7.042 126.828 119.800 -0.024 0.000 2.259 3 Q HA 0.436 4.764 4.340 -0.020 0.000 0.249 3 Q C -1.188 174.816 176.000 0.007 0.000 0.914 3 Q CA -0.575 55.224 55.803 -0.006 0.000 0.904 3 Q CB 0.880 29.620 28.738 0.003 0.000 1.213 3 Q HN 0.450 nan 8.270 nan 0.000 0.428 4 M N 3.545 123.151 119.600 0.010 0.000 2.197 4 M HA 0.275 4.742 4.480 -0.020 0.000 0.301 4 M C -0.701 175.626 176.300 0.045 0.000 0.987 4 M CA -0.588 54.722 55.300 0.017 0.000 0.921 4 M CB 1.419 34.002 32.600 -0.030 0.000 1.569 4 M HN 0.714 nan 8.290 nan 0.000 0.431 5 T N 0.953 115.544 114.554 0.062 0.000 2.829 5 T HA 0.706 5.044 4.350 -0.020 0.000 0.280 5 T C -0.394 174.363 174.700 0.096 0.000 0.999 5 T CA -0.766 61.379 62.100 0.075 0.000 0.983 5 T CB 2.144 71.052 68.868 0.066 0.000 0.968 5 T HN 0.659 nan 8.240 nan 0.000 0.446 6 Q N 1.308 121.172 119.800 0.106 0.000 2.248 6 Q HA 0.717 5.045 4.340 -0.020 0.000 0.263 6 Q C -0.855 175.215 176.000 0.117 0.000 1.007 6 Q CA -1.087 54.798 55.803 0.137 0.000 0.877 6 Q CB 2.319 31.153 28.738 0.159 0.000 1.315 6 Q HN 0.780 nan 8.270 nan 0.000 0.454 7 T N 1.951 116.581 114.554 0.127 0.000 3.193 7 T HA 0.385 4.723 4.350 -0.020 0.000 0.332 7 T C -2.596 172.155 174.700 0.085 0.000 1.208 7 T CA -0.860 61.296 62.100 0.092 0.000 1.080 7 T CB 1.930 70.844 68.868 0.077 0.000 1.180 7 T HN 0.431 nan 8.240 nan 0.000 0.469 8 P HA 0.443 nan 4.420 nan 0.000 0.312 8 P C 0.484 177.821 177.300 0.062 0.000 1.308 8 P CA -0.592 62.541 63.100 0.055 0.000 0.743 8 P CB 1.266 32.990 31.700 0.041 0.000 1.364 9 L N -1.776 119.479 121.223 0.054 0.000 2.249 9 L HA 0.120 4.448 4.340 -0.020 0.000 0.207 9 L C 1.550 178.450 176.870 0.051 0.000 1.090 9 L CA 1.035 55.906 54.840 0.052 0.000 0.802 9 L CB -0.168 41.919 42.059 0.047 0.000 0.947 9 L HN 0.386 nan 8.230 nan 0.000 0.453 10 S N -0.569 115.161 115.700 0.050 0.000 2.595 10 S HA 0.690 5.148 4.470 -0.020 0.000 0.281 10 S C -1.455 173.175 174.600 0.052 0.000 1.117 10 S CA -0.479 57.754 58.200 0.055 0.000 0.873 10 S CB 2.043 65.275 63.200 0.053 0.000 1.108 10 S HN -0.013 nan 8.310 nan 0.000 0.477 11 L N 2.476 123.734 121.223 0.058 0.000 2.505 11 L HA 0.640 4.968 4.340 -0.020 0.000 0.266 11 L C -0.883 176.022 176.870 0.059 0.000 0.954 11 L CA 0.085 54.952 54.840 0.046 0.000 0.852 11 L CB 2.080 44.155 42.059 0.025 0.000 1.282 11 L HN 0.651 nan 8.230 nan 0.000 0.403 12 S N 3.609 119.342 115.700 0.056 0.000 2.530 12 S HA 0.876 5.334 4.470 -0.020 0.000 0.322 12 S C -1.106 173.523 174.600 0.049 0.000 1.085 12 S CA -0.412 57.833 58.200 0.075 0.000 1.096 12 S CB 0.705 63.964 63.200 0.098 0.000 0.988 12 S HN 0.617 nan 8.310 nan 0.000 0.466 13 V N 2.313 122.247 119.914 0.034 0.000 2.841 13 V HA 0.761 4.869 4.120 -0.020 0.000 0.310 13 V C 0.178 176.268 176.094 -0.007 0.000 1.090 13 V CA -1.020 61.284 62.300 0.007 0.000 0.930 13 V CB 1.062 32.874 31.823 -0.017 0.000 1.014 13 V HN 0.804 nan 8.190 nan 0.000 0.425 14 T N 1.674 116.220 114.554 -0.013 0.000 2.926 14 T HA 0.461 4.799 4.350 -0.020 0.000 0.307 14 T C -2.419 172.255 174.700 -0.044 0.000 1.059 14 T CA -1.171 60.910 62.100 -0.031 0.000 1.122 14 T CB 0.551 69.406 68.868 -0.022 0.000 0.972 14 T HN 0.699 nan 8.240 nan 0.000 0.545 15 P HA 0.227 nan 4.420 nan 0.000 0.265 15 P C 1.241 178.509 177.300 -0.052 0.000 1.187 15 P CA 1.184 64.250 63.100 -0.057 0.000 0.766 15 P CB 0.010 31.674 31.700 -0.061 0.000 0.820 16 G N 0.305 109.069 108.800 -0.059 0.000 2.205 16 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.261 16 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.261 16 G C 0.280 175.142 174.900 -0.063 0.000 0.980 16 G CA -0.185 44.880 45.100 -0.059 0.000 0.632 16 G HN 0.540 nan 8.290 nan 0.000 0.533 17 Q N 0.834 120.597 119.800 -0.061 0.000 2.256 17 Q HA 0.494 4.822 4.340 -0.020 0.000 0.232 17 Q C -2.080 173.871 176.000 -0.081 0.000 0.965 17 Q CA -1.283 54.484 55.803 -0.061 0.000 0.908 17 Q CB 1.788 30.498 28.738 -0.047 0.000 1.209 17 Q HN 0.378 nan 8.270 nan 0.000 0.489 18 P HA 0.528 nan 4.420 nan 0.000 0.283 18 P C -1.665 175.572 177.300 -0.105 0.000 1.278 18 P CA -0.490 62.547 63.100 -0.106 0.000 0.834 18 P CB 1.356 32.999 31.700 -0.093 0.000 1.150 19 A N 0.339 123.078 122.820 -0.135 0.000 2.540 19 A HA 0.601 4.909 4.320 -0.020 0.000 0.297 19 A C -0.813 176.674 177.584 -0.161 0.000 1.056 19 A CA -0.437 51.521 52.037 -0.132 0.000 0.700 19 A CB 0.942 19.858 19.000 -0.139 0.000 1.280 19 A HN 0.583 nan 8.150 nan 0.000 0.398 20 S N 1.604 117.227 115.700 -0.128 0.000 2.538 20 S HA 0.851 5.308 4.470 -0.020 0.000 0.288 20 S C -0.807 173.729 174.600 -0.106 0.000 1.108 20 S CA -0.549 57.570 58.200 -0.136 0.000 0.971 20 S CB 0.942 64.088 63.200 -0.089 0.000 1.041 20 S HN 0.703 nan 8.310 nan 0.000 0.483 21 I N 2.999 123.487 120.570 -0.137 0.000 2.509 21 I HA 0.510 4.668 4.170 -0.020 0.000 0.293 21 I C 0.070 176.255 176.117 0.113 0.000 1.020 21 I CA -0.678 60.607 61.300 -0.025 0.000 1.088 21 I CB 2.412 40.381 38.000 -0.053 0.000 1.267 21 I HN 0.882 nan 8.210 nan 0.000 0.430 22 S N 4.295 120.115 115.700 0.199 0.000 2.578 22 S HA 0.709 5.167 4.470 -0.020 0.000 0.301 22 S C -0.914 173.884 174.600 0.329 0.000 1.091 22 S CA -0.612 57.750 58.200 0.269 0.000 1.032 22 S CB 1.961 65.255 63.200 0.156 0.000 1.064 22 S HN 0.659 nan 8.310 nan 0.000 0.508 23 c N 1.908 120.723 118.600 0.358 0.000 2.481 23 c HA 0.634 5.192 4.570 -0.020 0.000 0.324 23 c C -0.404 173.848 174.090 0.270 0.000 1.170 23 c CA -0.675 55.810 56.329 0.260 0.000 1.361 23 c CB 1.205 43.800 42.510 0.143 0.000 1.977 23 c HN 0.975 nan 8.230 nan 0.000 0.459 24 K N 2.078 122.585 120.400 0.179 0.000 2.207 24 K HA 0.699 5.007 4.320 -0.020 0.000 0.255 24 K C -0.408 176.278 176.600 0.143 0.000 0.941 24 K CA -0.133 56.250 56.287 0.160 0.000 0.825 24 K CB 1.945 34.505 32.500 0.100 0.000 1.119 24 K HN 0.783 nan 8.250 nan 0.000 0.430 25 S N 0.076 115.875 115.700 0.165 0.000 2.532 25 S HA 0.229 4.686 4.470 -0.020 0.000 0.301 25 S C 0.696 175.349 174.600 0.088 0.000 1.083 25 S CA -0.839 57.439 58.200 0.129 0.000 1.025 25 S CB 1.856 65.174 63.200 0.196 0.000 1.056 25 S HN 0.480 nan 8.310 nan 0.000 0.494 26 S N 1.910 117.639 115.700 0.048 0.000 2.359 26 S HA -0.128 4.330 4.470 -0.020 0.000 0.224 26 S C 1.794 176.408 174.600 0.024 0.000 1.035 26 S CA 1.866 60.079 58.200 0.021 0.000 1.018 26 S CB -0.408 62.784 63.200 -0.013 0.000 0.876 26 S HN 1.011 nan 8.310 nan 0.000 0.448 27 S N -0.296 115.429 115.700 0.041 0.000 2.882 27 S HA 0.197 4.655 4.470 -0.020 0.000 0.258 27 S C 0.210 174.841 174.600 0.052 0.000 1.081 27 S CA -0.393 57.830 58.200 0.038 0.000 0.886 27 S CB -0.540 62.675 63.200 0.024 0.000 0.855 27 S HN 0.345 nan 8.310 nan 0.000 0.467 28 N N 1.891 120.639 118.700 0.080 0.000 2.492 28 N HA 0.383 5.111 4.740 -0.020 0.000 0.260 28 N C 1.341 176.899 175.510 0.081 0.000 1.215 28 N CA 0.816 53.924 53.050 0.098 0.000 0.923 28 N CB 0.811 39.407 38.487 0.182 0.000 1.092 28 N HN 0.279 nan 8.380 nan 0.000 0.448 29 G N 2.578 111.408 108.800 0.049 0.000 2.516 29 G HA2 -0.221 3.726 3.960 -0.020 0.000 0.221 29 G HA3 -0.221 3.726 3.960 -0.020 0.000 0.221 29 G C 0.074 174.980 174.900 0.010 0.000 1.107 29 G CA 0.855 45.971 45.100 0.028 0.000 0.747 29 G HN 0.591 nan 8.290 nan 0.000 0.567 30 K N 0.816 121.206 120.400 -0.017 0.000 2.144 30 K HA 0.438 4.746 4.320 -0.020 0.000 0.270 30 K C -0.231 176.296 176.600 -0.122 0.000 1.005 30 K CA -0.285 55.922 56.287 -0.134 0.000 0.932 30 K CB 1.217 33.516 32.500 -0.335 0.000 1.021 30 K HN 0.077 nan 8.250 nan 0.000 0.462 31 T N -0.538 113.946 114.554 -0.117 0.000 2.749 31 T HA 0.285 4.623 4.350 -0.020 0.000 0.287 31 T C -0.652 173.979 174.700 -0.114 0.000 0.970 31 T CA -0.753 61.352 62.100 0.008 0.000 0.980 31 T CB 0.031 68.974 68.868 0.125 0.000 0.924 31 T HN 0.284 nan 8.240 nan 0.000 0.456 32 Y N 3.478 123.752 120.300 -0.042 0.000 2.477 32 Y HA 0.618 5.156 4.550 -0.021 0.000 0.349 32 Y C -0.097 175.711 175.900 -0.154 0.000 0.977 32 Y CA -1.359 56.702 58.100 -0.066 0.000 1.214 32 Y CB 0.656 39.076 38.460 -0.067 0.000 1.124 32 Y HN 0.637 nan 8.280 nan 0.000 0.521 33 L N 4.467 125.641 121.223 -0.083 0.000 2.543 33 L HA 0.564 4.892 4.340 -0.020 0.000 0.265 33 L C -1.620 175.156 176.870 -0.158 0.000 0.945 33 L CA -0.478 54.211 54.840 -0.252 0.000 0.869 33 L CB 1.416 43.125 42.059 -0.583 0.000 1.294 33 L HN 0.473 nan 8.230 nan 0.000 0.405 34 N N 2.786 121.371 118.700 -0.191 0.000 2.457 34 N HA 0.567 5.295 4.740 -0.020 0.000 0.290 34 N C -1.792 173.594 175.510 -0.206 0.000 1.232 34 N CA -0.283 52.738 53.050 -0.047 0.000 0.852 34 N CB 1.431 39.945 38.487 0.044 0.000 1.313 34 N HN 0.525 nan 8.380 nan 0.000 0.522 35 W N 0.529 121.882 121.300 0.087 0.000 2.739 35 W HA 0.592 5.240 4.660 -0.020 0.000 0.331 35 W C -0.605 175.999 176.519 0.142 0.000 1.049 35 W CA -0.474 56.948 57.345 0.128 0.000 1.234 35 W CB 1.217 30.756 29.460 0.132 0.000 1.404 35 W HN 0.060 nan 8.180 nan 0.000 0.477 36 L N 4.375 125.842 121.223 0.407 0.000 2.342 36 L HA 0.670 4.998 4.340 -0.020 0.000 0.271 36 L C -1.003 176.026 176.870 0.264 0.000 1.008 36 L CA -1.437 53.577 54.840 0.291 0.000 0.818 36 L CB 1.694 43.905 42.059 0.253 0.000 1.296 36 L HN 0.188 nan 8.230 nan 0.000 0.427 37 L N 2.580 123.846 121.223 0.071 0.000 2.376 37 L HA 0.428 4.756 4.340 -0.020 0.000 0.275 37 L C -0.787 176.026 176.870 -0.095 0.000 0.987 37 L CA 0.020 54.751 54.840 -0.181 0.000 0.828 37 L CB 1.749 43.616 42.059 -0.321 0.000 1.249 37 L HN 0.643 nan 8.230 nan 0.000 0.409 38 Q N 4.632 124.389 119.800 -0.073 0.000 2.394 38 Q HA 0.376 4.704 4.340 -0.020 0.000 0.259 38 Q C -0.857 175.109 176.000 -0.058 0.000 1.021 38 Q CA -0.790 55.010 55.803 -0.005 0.000 0.805 38 Q CB 0.989 29.806 28.738 0.132 0.000 1.226 38 Q HN 0.507 nan 8.270 nan 0.000 0.476 39 K N 3.783 124.147 120.400 -0.060 0.000 2.276 39 K HA 0.111 4.419 4.320 -0.020 0.000 0.259 39 K C -1.822 174.765 176.600 -0.021 0.000 1.001 39 K CA -1.517 54.740 56.287 -0.049 0.000 0.927 39 K CB 0.305 32.781 32.500 -0.039 0.000 0.969 39 K HN 0.460 nan 8.250 nan 0.000 0.490 40 P HA -0.210 nan 4.420 nan 0.000 0.216 40 P C 0.644 177.947 177.300 0.003 0.000 1.167 40 P CA 1.677 64.778 63.100 0.002 0.000 0.933 40 P CB 0.115 31.817 31.700 0.002 0.000 0.793 41 G N -1.331 107.467 108.800 -0.003 0.000 4.294 41 G HA2 0.246 4.194 3.960 -0.020 0.000 0.301 41 G HA3 0.246 4.194 3.960 -0.020 0.000 0.301 41 G C -0.093 174.802 174.900 -0.009 0.000 1.321 41 G CA -0.118 44.980 45.100 -0.003 0.000 1.190 41 G HN 0.259 nan 8.290 nan 0.000 0.600 42 Q N -0.478 119.316 119.800 -0.011 0.000 2.991 42 Q HA 0.599 4.927 4.340 -0.020 0.000 0.322 42 Q C -0.479 175.510 176.000 -0.019 0.000 0.978 42 Q CA -0.923 54.871 55.803 -0.016 0.000 0.787 42 Q CB 1.716 30.443 28.738 -0.018 0.000 1.492 42 Q HN 0.295 nan 8.270 nan 0.000 0.498 43 S N -0.291 115.395 115.700 -0.023 0.000 2.651 43 S HA 0.668 5.126 4.470 -0.020 0.000 0.291 43 S C -2.600 171.984 174.600 -0.028 0.000 1.141 43 S CA -1.390 56.790 58.200 -0.032 0.000 1.027 43 S CB 1.071 64.250 63.200 -0.035 0.000 1.043 43 S HN 0.222 nan 8.310 nan 0.000 0.530 44 P HA 0.279 nan 4.420 nan 0.000 0.269 44 P C -0.939 176.357 177.300 -0.006 0.000 1.217 44 P CA -0.261 62.831 63.100 -0.014 0.000 0.783 44 P CB 0.280 31.957 31.700 -0.038 0.000 0.898 45 K N 1.221 121.625 120.400 0.007 0.000 2.513 45 K HA 0.367 4.674 4.320 -0.020 0.000 0.251 45 K C -0.494 176.127 176.600 0.035 0.000 0.939 45 K CA -0.858 55.433 56.287 0.007 0.000 0.793 45 K CB 2.617 35.108 32.500 -0.015 0.000 1.241 45 K HN 0.305 nan 8.250 nan 0.000 0.431 46 R N 3.294 123.824 120.500 0.049 0.000 2.491 46 R HA 0.175 4.503 4.340 -0.020 0.000 0.283 46 R C 0.232 176.587 176.300 0.091 0.000 1.072 46 R CA 0.091 56.247 56.100 0.093 0.000 1.048 46 R CB 0.431 30.785 30.300 0.090 0.000 0.983 46 R HN 0.686 nan 8.270 nan 0.000 0.450 47 L N 4.443 125.742 121.223 0.127 0.000 2.547 47 L HA 0.333 4.661 4.340 -0.020 0.000 0.218 47 L C 0.367 177.319 176.870 0.136 0.000 1.048 47 L CA 0.261 55.137 54.840 0.060 0.000 0.859 47 L CB 0.359 42.400 42.059 -0.031 0.000 1.128 47 L HN 0.555 nan 8.230 nan 0.000 0.483 48 I N -0.949 119.766 120.570 0.241 0.000 2.802 48 I HA 0.311 4.469 4.170 -0.020 0.000 0.298 48 I C -1.318 174.979 176.117 0.299 0.000 1.176 48 I CA -0.908 60.528 61.300 0.227 0.000 1.025 48 I CB 2.544 40.685 38.000 0.235 0.000 1.243 48 I HN -0.082 nan 8.210 nan 0.000 0.424 49 Y N 1.962 122.321 120.300 0.098 0.000 2.669 49 Y HA 0.723 5.261 4.550 -0.021 0.000 0.335 49 Y C -0.017 175.895 175.900 0.020 0.000 1.116 49 Y CA -1.878 56.249 58.100 0.046 0.000 1.081 49 Y CB 0.712 39.188 38.460 0.028 0.000 1.297 49 Y HN 0.414 nan 8.280 nan 0.000 0.484 50 L N 1.471 122.741 121.223 0.077 0.000 3.854 50 L HA -0.371 3.957 4.340 -0.020 0.000 0.460 50 L C 0.758 177.589 176.870 -0.065 0.000 1.228 50 L CA 0.704 55.502 54.840 -0.070 0.000 0.760 50 L CB -1.696 40.306 42.059 -0.095 0.000 1.597 50 L HN 0.880 nan 8.230 nan 0.000 0.852 51 V N -2.151 117.767 119.914 0.006 0.000 0.473 51 V HA -0.472 3.636 4.120 -0.020 0.000 0.086 51 V C 1.384 177.553 176.094 0.125 0.000 2.631 51 V CA 2.650 65.019 62.300 0.115 0.000 3.737 51 V CB -1.060 30.876 31.823 0.188 0.000 1.058 51 V HN 1.005 nan 8.190 nan 0.000 1.082 52 S N -3.197 112.506 115.700 0.004 0.000 3.053 52 S HA 0.389 4.847 4.470 -0.020 0.000 0.255 52 S C -0.257 174.272 174.600 -0.119 0.000 0.976 52 S CA -0.338 57.852 58.200 -0.017 0.000 1.159 52 S CB 0.634 63.836 63.200 0.003 0.000 1.110 52 S HN 0.483 nan 8.310 nan 0.000 0.633 53 K N 2.093 122.315 120.400 -0.296 0.000 2.267 53 K HA 0.542 4.849 4.320 -0.020 0.000 0.282 53 K C -0.815 175.543 176.600 -0.404 0.000 1.078 53 K CA -0.441 55.556 56.287 -0.484 0.000 0.903 53 K CB 0.487 32.390 32.500 -0.995 0.000 1.111 53 K HN 0.204 nan 8.250 nan 0.000 0.475 54 L N 2.849 123.986 121.223 -0.142 0.000 2.410 54 L HA 0.087 4.415 4.340 -0.020 0.000 0.273 54 L C 0.637 177.557 176.870 0.083 0.000 1.152 54 L CA 0.409 55.246 54.840 -0.006 0.000 0.855 54 L CB 0.291 42.370 42.059 0.033 0.000 1.129 54 L HN 0.606 nan 8.230 nan 0.000 0.463 55 D N 0.301 120.797 120.400 0.161 0.000 2.346 55 D HA 0.089 4.716 4.640 -0.020 0.000 0.249 55 D C 0.039 176.412 176.300 0.122 0.000 1.308 55 D CA 0.093 54.221 54.000 0.214 0.000 0.987 55 D CB 0.549 41.447 40.800 0.163 0.000 1.114 55 D HN 0.546 nan 8.370 nan 0.000 0.529 56 S N -0.991 114.767 115.700 0.097 0.000 2.564 56 S HA 0.398 4.855 4.470 -0.020 0.000 0.278 56 S C 0.800 175.429 174.600 0.047 0.000 1.333 56 S CA 0.100 58.339 58.200 0.064 0.000 1.048 56 S CB 0.276 63.505 63.200 0.049 0.000 0.900 56 S HN 0.754 nan 8.310 nan 0.000 0.505 57 G N 2.534 111.360 108.800 0.044 0.000 2.323 57 G HA2 -0.175 3.773 3.960 -0.020 0.000 0.292 57 G HA3 -0.175 3.773 3.960 -0.020 0.000 0.292 57 G C -0.194 174.732 174.900 0.043 0.000 1.040 57 G CA 0.327 45.450 45.100 0.039 0.000 0.942 57 G HN 1.069 nan 8.290 nan 0.000 0.506 58 V N 0.924 120.871 119.914 0.055 0.000 2.350 58 V HA 0.364 4.472 4.120 -0.020 0.000 0.285 58 V C -1.442 174.734 176.094 0.137 0.000 1.014 58 V CA -1.714 60.623 62.300 0.063 0.000 0.831 58 V CB 1.718 33.556 31.823 0.024 0.000 1.000 58 V HN 0.221 nan 8.190 nan 0.000 0.433 59 P HA -0.050 nan 4.420 nan 0.000 0.263 59 P C 0.369 177.800 177.300 0.218 0.000 1.162 59 P CA 0.245 63.472 63.100 0.213 0.000 0.758 59 P CB 0.340 32.200 31.700 0.267 0.000 0.773 60 D N 1.733 122.193 120.400 0.099 0.000 2.379 60 D HA -0.126 4.501 4.640 -0.020 0.000 0.243 60 D C 0.955 177.253 176.300 -0.003 0.000 1.088 60 D CA 0.568 54.602 54.000 0.057 0.000 0.925 60 D CB -0.234 40.580 40.800 0.023 0.000 0.888 60 D HN 0.306 nan 8.370 nan 0.000 0.529 61 R N -0.594 119.871 120.500 -0.058 0.000 2.240 61 R HA 0.115 4.443 4.340 -0.020 0.000 0.203 61 R C -0.174 175.884 176.300 -0.404 0.000 1.011 61 R CA 0.205 56.145 56.100 -0.266 0.000 1.007 61 R CB -0.033 30.021 30.300 -0.411 0.000 0.911 61 R HN 0.224 nan 8.270 nan 0.000 0.468 62 F N 0.469 120.388 119.950 -0.052 0.000 2.408 62 F HA 0.299 4.813 4.527 -0.021 0.000 0.344 62 F C 0.290 176.040 175.800 -0.084 0.000 1.112 62 F CA -0.298 57.654 58.000 -0.080 0.000 1.096 62 F CB 1.801 40.776 39.000 -0.043 0.000 1.129 62 F HN -0.275 nan 8.300 nan 0.000 0.486 63 S N 0.780 116.499 115.700 0.031 0.000 2.533 63 S HA 0.718 5.176 4.470 -0.020 0.000 0.271 63 S C -0.402 174.160 174.600 -0.065 0.000 1.143 63 S CA -0.991 57.201 58.200 -0.013 0.000 0.891 63 S CB 1.907 65.086 63.200 -0.034 0.000 1.105 63 S HN 0.917 nan 8.310 nan 0.000 0.468 64 G N 0.859 109.645 108.800 -0.024 0.000 2.473 64 G HA2 0.781 4.729 3.960 -0.020 0.000 0.321 64 G HA3 0.781 4.729 3.960 -0.020 0.000 0.321 64 G C -0.849 174.098 174.900 0.078 0.000 1.200 64 G CA -0.504 44.602 45.100 0.011 0.000 0.963 64 G HN 0.655 nan 8.290 nan 0.000 0.483 65 S N -1.952 113.835 115.700 0.145 0.000 2.752 65 S HA 0.955 5.412 4.470 -0.020 0.000 0.284 65 S C -0.204 174.519 174.600 0.204 0.000 1.189 65 S CA 0.065 58.344 58.200 0.131 0.000 0.835 65 S CB 1.794 65.024 63.200 0.050 0.000 1.192 65 S HN 2.176 nan 8.310 nan 0.000 0.506 66 G N 0.346 109.186 108.800 0.067 0.000 2.348 66 G HA2 0.310 4.258 3.960 -0.020 0.000 0.606 66 G HA3 0.310 4.258 3.960 -0.020 0.000 0.606 66 G C -0.014 174.763 174.900 -0.205 0.000 1.466 66 G CA 0.243 45.260 45.100 -0.139 0.000 0.950 66 G HN 0.664 nan 8.290 nan 0.000 0.657 67 S N -0.605 114.886 115.700 -0.350 0.000 2.339 67 S HA 0.514 4.971 4.470 -0.020 0.000 0.189 67 S C 2.003 176.471 174.600 -0.221 0.000 0.966 67 S CA 1.939 60.014 58.200 -0.209 0.000 0.925 67 S CB -0.104 63.006 63.200 -0.150 0.000 0.890 67 S HN 1.985 nan 8.310 nan 0.000 0.539 68 G N -0.884 107.747 108.800 -0.281 0.000 2.512 68 G HA2 0.150 4.098 3.960 -0.020 0.000 0.193 68 G HA3 0.150 4.098 3.960 -0.020 0.000 0.193 68 G C 1.056 175.923 174.900 -0.055 0.000 1.278 68 G CA 0.899 45.946 45.100 -0.088 0.000 0.722 68 G HN 0.648 nan 8.290 nan 0.000 0.925 69 T N -2.205 112.232 114.554 -0.195 0.000 3.016 69 T HA 0.288 4.625 4.350 -0.020 0.000 0.271 69 T C -0.567 174.072 174.700 -0.102 0.000 0.968 69 T CA -0.058 62.029 62.100 -0.023 0.000 0.891 69 T CB 0.992 69.870 68.868 0.016 0.000 1.149 69 T HN -0.056 nan 8.240 nan 0.000 0.524 70 D N 1.044 121.186 120.400 -0.430 0.000 2.593 70 D HA 0.621 5.248 4.640 -0.020 0.000 0.251 70 D C -1.310 174.676 176.300 -0.524 0.000 1.140 70 D CA -0.377 53.460 54.000 -0.273 0.000 0.855 70 D CB 1.259 41.976 40.800 -0.139 0.000 1.267 70 D HN 0.214 nan 8.370 nan 0.000 0.532 71 F N 0.251 120.283 119.950 0.137 0.000 2.577 71 F HA 0.658 5.173 4.527 -0.021 0.000 0.318 71 F C 0.556 176.526 175.800 0.283 0.000 1.065 71 F CA -0.875 57.251 58.000 0.211 0.000 0.929 71 F CB 2.336 41.493 39.000 0.261 0.000 1.237 71 F HN 0.064 nan 8.300 nan 0.000 0.468 72 T N 0.464 115.263 114.554 0.408 0.000 3.032 72 T HA 0.620 4.958 4.350 -0.020 0.000 0.312 72 T C -1.607 173.060 174.700 -0.056 0.000 1.078 72 T CA -0.706 61.512 62.100 0.196 0.000 1.028 72 T CB 1.436 70.346 68.868 0.069 0.000 1.091 72 T HN 0.617 nan 8.240 nan 0.000 0.457 73 L N 2.313 123.260 121.223 -0.461 0.000 2.307 73 L HA 0.757 5.085 4.340 -0.020 0.000 0.282 73 L C -0.160 176.462 176.870 -0.415 0.000 1.051 73 L CA -0.212 54.170 54.840 -0.762 0.000 0.804 73 L CB 1.056 42.160 42.059 -1.592 0.000 1.197 73 L HN 0.926 nan 8.230 nan 0.000 0.431 74 K N 5.878 126.105 120.400 -0.289 0.000 2.426 74 K HA 0.546 4.854 4.320 -0.020 0.000 0.254 74 K C -1.582 174.864 176.600 -0.257 0.000 0.936 74 K CA -0.526 55.624 56.287 -0.228 0.000 0.801 74 K CB 1.141 33.547 32.500 -0.156 0.000 1.139 74 K HN 0.718 nan 8.250 nan 0.000 0.424 75 I N 4.781 125.168 120.570 -0.305 0.000 2.371 75 I HA 0.057 4.215 4.170 -0.020 0.000 0.282 75 I C 1.231 177.169 176.117 -0.299 0.000 1.031 75 I CA -0.522 60.520 61.300 -0.430 0.000 1.180 75 I CB 1.630 39.338 38.000 -0.487 0.000 1.336 75 I HN 0.799 nan 8.210 nan 0.000 0.467 76 S N 4.876 120.418 115.700 -0.262 0.000 2.400 76 S HA -0.140 4.318 4.470 -0.020 0.000 0.232 76 S C 1.106 175.607 174.600 -0.164 0.000 1.025 76 S CA 0.765 58.858 58.200 -0.179 0.000 0.993 76 S CB -0.026 63.087 63.200 -0.145 0.000 0.808 76 S HN 0.711 nan 8.310 nan 0.000 0.478 77 R N 0.634 121.012 120.500 -0.203 0.000 2.539 77 R HA 0.490 4.818 4.340 -0.020 0.000 0.295 77 R C -1.771 174.420 176.300 -0.182 0.000 1.138 77 R CA -0.388 55.617 56.100 -0.158 0.000 0.936 77 R CB 1.561 31.786 30.300 -0.125 0.000 1.182 77 R HN 0.121 nan 8.270 nan 0.000 0.459 78 V N 4.148 123.975 119.914 -0.145 0.000 2.637 78 V HA 0.173 4.280 4.120 -0.020 0.000 0.296 78 V C 0.249 176.298 176.094 -0.074 0.000 1.046 78 V CA 0.382 62.611 62.300 -0.118 0.000 1.066 78 V CB 1.310 33.081 31.823 -0.086 0.000 0.968 78 V HN 0.752 nan 8.190 nan 0.000 0.483 79 E N 2.348 122.523 120.200 -0.042 0.000 2.312 79 E HA 0.539 4.877 4.350 -0.020 0.000 0.267 79 E C 0.849 177.450 176.600 0.003 0.000 0.894 79 E CA -0.322 56.067 56.400 -0.020 0.000 0.773 79 E CB 2.155 31.851 29.700 -0.007 0.000 1.241 79 E HN 0.612 nan 8.360 nan 0.000 0.432 80 A N 2.122 124.932 122.820 -0.016 0.000 1.929 80 A HA -0.308 4.000 4.320 -0.020 0.000 0.221 80 A C 1.586 179.173 177.584 0.005 0.000 1.211 80 A CA 2.290 54.313 52.037 -0.024 0.000 0.657 80 A CB -0.679 18.296 19.000 -0.040 0.000 0.827 80 A HN 0.659 nan 8.150 nan 0.000 0.462 81 E N 0.499 120.715 120.200 0.026 0.000 2.472 81 E HA -0.070 4.268 4.350 -0.020 0.000 0.200 81 E C 0.616 177.274 176.600 0.097 0.000 1.046 81 E CA 0.944 57.373 56.400 0.048 0.000 0.871 81 E CB -0.196 29.536 29.700 0.053 0.000 0.806 81 E HN 0.588 nan 8.360 nan 0.000 0.533 82 D N 0.350 120.832 120.400 0.138 0.000 2.340 82 D HA -0.020 4.608 4.640 -0.020 0.000 0.220 82 D C 0.266 176.712 176.300 0.244 0.000 1.039 82 D CA 0.131 54.287 54.000 0.260 0.000 0.866 82 D CB -0.007 40.962 40.800 0.282 0.000 0.913 82 D HN 0.114 nan 8.370 nan 0.000 0.523 83 V N -1.451 118.536 119.914 0.121 0.000 2.843 83 V HA 0.665 4.772 4.120 -0.020 0.000 0.305 83 V C 0.958 177.079 176.094 0.045 0.000 1.065 83 V CA 0.035 62.392 62.300 0.094 0.000 1.116 83 V CB 0.777 32.616 31.823 0.028 0.000 0.968 83 V HN 0.276 nan 8.190 nan 0.000 0.487 84 G N 2.035 110.856 108.800 0.036 0.000 2.320 84 G HA2 0.331 4.279 3.960 -0.020 0.000 0.274 84 G HA3 0.331 4.279 3.960 -0.020 0.000 0.274 84 G C -1.382 173.466 174.900 -0.087 0.000 1.324 84 G CA -0.225 44.832 45.100 -0.071 0.000 0.957 84 G HN 1.277 nan 8.290 nan 0.000 0.481 85 V N 0.660 120.453 119.914 -0.201 0.000 2.540 85 V HA 0.647 4.755 4.120 -0.020 0.000 0.302 85 V C -1.099 174.778 176.094 -0.361 0.000 1.035 85 V CA -0.681 61.493 62.300 -0.210 0.000 0.873 85 V CB 1.312 32.995 31.823 -0.232 0.000 0.992 85 V HN 0.618 nan 8.190 nan 0.000 0.428 86 Y N 3.972 124.193 120.300 -0.131 0.000 2.342 86 Y HA 0.691 5.228 4.550 -0.022 0.000 0.334 86 Y C -0.472 175.427 175.900 -0.003 0.000 1.067 86 Y CA -0.691 57.447 58.100 0.062 0.000 1.128 86 Y CB 1.415 39.996 38.460 0.202 0.000 1.200 86 Y HN 0.530 nan 8.280 nan 0.000 0.464 87 Y N 1.165 121.692 120.300 0.378 0.000 2.477 87 Y HA 0.533 5.071 4.550 -0.019 0.000 0.347 87 Y C -0.240 175.652 175.900 -0.012 0.000 0.981 87 Y CA -1.465 56.757 58.100 0.205 0.000 1.033 87 Y CB 1.539 40.097 38.460 0.163 0.000 1.245 87 Y HN 0.746 nan 8.280 nan 0.000 0.455 88 c N 1.262 119.745 118.600 -0.195 0.000 2.358 88 c HA 0.965 5.523 4.570 -0.020 0.000 0.342 88 c C -0.506 173.350 174.090 -0.389 0.000 1.234 88 c CA -0.931 54.928 56.329 -0.783 0.000 1.969 88 c CB 0.087 41.832 42.510 -1.275 0.000 2.346 88 c HN 0.585 nan 8.230 nan 0.000 0.525 89 V N 4.018 123.669 119.914 -0.439 0.000 2.656 89 V HA 0.471 4.579 4.120 -0.020 0.000 0.307 89 V C -0.229 175.604 176.094 -0.436 0.000 1.051 89 V CA -0.275 61.739 62.300 -0.477 0.000 0.893 89 V CB 1.348 32.873 31.823 -0.497 0.000 0.999 89 V HN 1.024 nan 8.190 nan 0.000 0.426 90 Q N 1.961 121.507 119.800 -0.424 0.000 2.259 90 Q HA 0.545 4.873 4.340 -0.020 0.000 0.246 90 Q C 0.534 176.390 176.000 -0.240 0.000 0.920 90 Q CA 0.342 55.974 55.803 -0.284 0.000 0.895 90 Q CB 1.821 30.441 28.738 -0.197 0.000 1.220 90 Q HN 0.981 nan 8.270 nan 0.000 0.439 91 G N 1.593 110.315 108.800 -0.131 0.000 3.314 91 G HA2 -0.000 3.948 3.960 -0.020 0.000 0.230 91 G HA3 -0.000 3.948 3.960 -0.020 0.000 0.230 91 G C 0.801 175.601 174.900 -0.167 0.000 1.058 91 G CA 0.333 45.364 45.100 -0.114 0.000 0.926 91 G HN 0.654 nan 8.290 nan 0.000 0.564 92 T N 0.913 115.393 114.554 -0.123 0.000 2.639 92 T HA 0.038 4.375 4.350 -0.020 0.000 0.261 92 T C 1.195 175.717 174.700 -0.297 0.000 1.053 92 T CA 0.722 62.674 62.100 -0.247 0.000 1.158 92 T CB -0.214 68.513 68.868 -0.236 0.000 0.863 92 T HN 0.263 nan 8.240 nan 0.000 0.413 93 H N -0.873 118.182 119.070 -0.025 0.000 2.344 93 H HA 0.441 4.985 4.556 -0.021 0.000 0.333 93 H C -0.947 174.416 175.328 0.058 0.000 1.607 93 H CA -0.493 55.565 56.048 0.017 0.000 1.455 93 H CB 0.273 30.044 29.762 0.015 0.000 1.716 93 H HN 0.193 nan 8.280 nan 0.000 0.646 94 F N 1.946 121.948 119.950 0.087 0.000 2.529 94 F HA 0.356 4.871 4.527 -0.020 0.000 0.320 94 F C -2.253 173.551 175.800 0.007 0.000 1.118 94 F CA -1.766 56.240 58.000 0.010 0.000 0.915 94 F CB 1.443 40.440 39.000 -0.006 0.000 1.161 94 F HN 0.290 nan 8.300 nan 0.000 0.445 95 P HA 0.256 nan 4.420 nan 0.000 0.283 95 P C -1.759 175.288 177.300 -0.422 0.000 1.278 95 P CA -0.704 61.770 63.100 -1.044 0.000 0.834 95 P CB 1.210 32.233 31.700 -1.128 0.000 1.150 96 Q N 0.151 119.743 119.800 -0.348 0.000 2.315 96 Q HA 0.343 4.670 4.340 -0.020 0.000 0.289 96 Q C -0.319 175.458 176.000 -0.372 0.000 1.044 96 Q CA -0.073 55.541 55.803 -0.315 0.000 0.920 96 Q CB -0.391 28.159 28.738 -0.312 0.000 1.214 96 Q HN 0.522 nan 8.270 nan 0.000 0.392 97 T N -0.366 113.925 114.554 -0.437 0.000 2.916 97 T HA 0.707 5.045 4.350 -0.020 0.000 0.292 97 T C -0.763 173.569 174.700 -0.614 0.000 1.055 97 T CA -0.796 61.087 62.100 -0.362 0.000 1.009 97 T CB 0.851 69.624 68.868 -0.158 0.000 1.118 97 T HN 0.445 nan 8.240 nan 0.000 0.497 98 F N 0.129 120.021 119.950 -0.095 0.000 2.507 98 F HA 0.713 5.228 4.527 -0.021 0.000 0.327 98 F C 1.152 176.938 175.800 -0.023 0.000 1.068 98 F CA -0.736 57.212 58.000 -0.088 0.000 0.965 98 F CB 1.467 40.380 39.000 -0.146 0.000 1.192 98 F HN 0.999 nan 8.300 nan 0.000 0.476 99 G N 0.034 108.942 108.800 0.179 0.000 2.562 99 G HA2 0.395 4.343 3.960 -0.020 0.000 0.275 99 G HA3 0.395 4.343 3.960 -0.020 0.000 0.275 99 G C 0.964 176.034 174.900 0.283 0.000 1.196 99 G CA -0.263 44.934 45.100 0.162 0.000 0.908 99 G HN 0.911 nan 8.290 nan 0.000 0.524 100 G N -0.985 107.936 108.800 0.201 0.000 2.432 100 G HA2 0.409 4.357 3.960 -0.020 0.000 0.219 100 G HA3 0.409 4.357 3.960 -0.020 0.000 0.219 100 G C 1.026 176.052 174.900 0.210 0.000 1.135 100 G CA 1.109 46.328 45.100 0.199 0.000 0.767 100 G HN 2.073 nan 8.290 nan 0.000 0.550 101 G N -2.503 106.365 108.800 0.113 0.000 2.674 101 G HA2 0.253 4.201 3.960 -0.020 0.000 0.686 101 G HA3 0.253 4.201 3.960 -0.020 0.000 0.686 101 G C -0.673 174.180 174.900 -0.078 0.000 1.195 101 G CA -0.329 44.638 45.100 -0.222 0.000 0.776 101 G HN 0.644 nan 8.290 nan 0.000 0.654 102 T N 1.727 116.252 114.554 -0.048 0.000 2.840 102 T HA 0.528 4.866 4.350 -0.020 0.000 0.287 102 T C 0.139 174.893 174.700 0.090 0.000 0.991 102 T CA -0.610 61.527 62.100 0.063 0.000 0.964 102 T CB 1.687 70.634 68.868 0.132 0.000 0.954 102 T HN 0.693 nan 8.240 nan 0.000 0.438 103 K N 3.104 123.544 120.400 0.068 0.000 2.276 103 K HA 0.522 4.830 4.320 -0.020 0.000 0.285 103 K C -0.860 175.816 176.600 0.126 0.000 1.062 103 K CA -0.477 55.863 56.287 0.087 0.000 0.918 103 K CB 0.571 33.108 32.500 0.061 0.000 1.055 103 K HN 0.323 nan 8.250 nan 0.000 0.477 104 V N 4.834 124.856 119.914 0.180 0.000 2.370 104 V HA 0.213 4.321 4.120 -0.020 0.000 0.283 104 V C -0.216 175.959 176.094 0.135 0.000 1.023 104 V CA -0.601 61.799 62.300 0.166 0.000 0.857 104 V CB 1.233 33.209 31.823 0.256 0.000 0.985 104 V HN 0.805 nan 8.190 nan 0.000 0.443 105 E N 4.935 125.204 120.200 0.115 0.000 2.171 105 E HA 0.418 4.756 4.350 -0.020 0.000 0.271 105 E C -1.096 175.558 176.600 0.091 0.000 0.916 105 E CA -0.815 55.661 56.400 0.126 0.000 0.774 105 E CB 1.542 31.352 29.700 0.183 0.000 1.128 105 E HN 0.449 nan 8.360 nan 0.000 0.403 106 I N 3.878 124.476 120.570 0.047 0.000 2.441 106 I HA 0.135 4.293 4.170 -0.020 0.000 0.287 106 I C 0.437 176.517 176.117 -0.061 0.000 1.049 106 I CA 0.046 61.331 61.300 -0.025 0.000 1.381 106 I CB 0.842 38.791 38.000 -0.085 0.000 1.409 106 I HN 0.469 nan 8.210 nan 0.000 0.523 107 K N 7.685 128.045 120.400 -0.066 0.000 2.357 107 K HA 0.310 4.618 4.320 -0.020 0.000 0.251 107 K C 0.144 176.605 176.600 -0.231 0.000 1.069 107 K CA -0.558 55.684 56.287 -0.075 0.000 0.994 107 K CB 0.661 33.204 32.500 0.072 0.000 1.411 107 K HN 0.661 nan 8.250 nan 0.000 0.450 108 R N 0.467 120.613 120.500 -0.590 0.000 2.524 108 R HA 0.349 4.677 4.340 -0.020 0.000 0.236 108 R C -0.047 176.116 176.300 -0.229 0.000 1.240 108 R CA -0.758 55.105 56.100 -0.395 0.000 1.111 108 R CB -0.228 29.812 30.300 -0.433 0.000 1.436 108 R HN 0.319 nan 8.270 nan 0.000 0.573 109 T N -1.433 113.067 114.554 -0.090 0.000 2.899 109 T HA 0.270 4.608 4.350 -0.020 0.000 0.295 109 T C 0.781 175.577 174.700 0.160 0.000 1.033 109 T CA -0.642 61.483 62.100 0.042 0.000 1.084 109 T CB 1.045 69.932 68.868 0.032 0.000 0.979 109 T HN 0.595 nan 8.240 nan 0.000 0.532 110 V N 0.005 120.055 119.914 0.226 0.000 2.872 110 V HA 0.629 4.737 4.120 -0.020 0.000 0.307 110 V C 0.065 176.311 176.094 0.253 0.000 1.072 110 V CA -0.334 62.154 62.300 0.314 0.000 1.148 110 V CB -0.325 31.636 31.823 0.230 0.000 0.954 110 V HN 1.434 nan 8.190 nan 0.000 0.490 111 A N 4.642 127.652 122.820 0.317 0.000 2.402 111 A HA 0.879 5.187 4.320 -0.020 0.000 0.291 111 A C 0.006 177.710 177.584 0.200 0.000 1.051 111 A CA -0.271 51.896 52.037 0.215 0.000 0.716 111 A CB 1.123 20.232 19.000 0.183 0.000 1.223 111 A HN 2.296 nan 8.150 nan 0.000 0.425 112 A N 4.151 127.045 122.820 0.123 0.000 2.407 112 A HA 0.683 4.991 4.320 -0.020 0.000 0.248 112 A C -2.123 175.424 177.584 -0.062 0.000 1.082 112 A CA -1.029 51.022 52.037 0.023 0.000 0.785 112 A CB -0.328 18.693 19.000 0.035 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.230 nan 4.420 nan 0.000 0.277 113 P C -0.519 176.678 177.300 -0.170 0.000 1.240 113 P CA -0.260 62.748 63.100 -0.153 0.000 0.798 113 P CB 1.089 32.528 31.700 -0.435 0.000 0.979 114 S N 0.630 116.236 115.700 -0.155 0.000 2.513 114 S HA 0.320 4.778 4.470 -0.020 0.000 0.276 114 S C 0.079 174.352 174.600 -0.545 0.000 1.254 114 S CA -0.526 57.467 58.200 -0.346 0.000 1.053 114 S CB 0.471 63.480 63.200 -0.318 0.000 0.958 114 S HN 0.200 nan 8.310 nan 0.000 0.491 115 V N 4.814 124.344 119.914 -0.640 0.000 2.417 115 V HA 0.566 4.674 4.120 -0.020 0.000 0.291 115 V C -0.948 174.748 176.094 -0.664 0.000 1.024 115 V CA -0.524 61.458 62.300 -0.529 0.000 0.861 115 V CB 0.617 32.253 31.823 -0.312 0.000 0.985 115 V HN 0.709 nan 8.190 nan 0.000 0.436 116 F N 4.336 124.229 119.950 -0.094 0.000 2.577 116 F HA 0.712 5.231 4.527 -0.013 0.000 0.318 116 F C -0.152 175.493 175.800 -0.259 0.000 1.065 116 F CA -1.042 56.834 58.000 -0.207 0.000 0.929 116 F CB 1.950 40.798 39.000 -0.253 0.000 1.237 116 F HN 0.294 nan 8.300 nan 0.000 0.468 117 I N 1.815 122.279 120.570 -0.177 0.000 2.582 117 I HA 0.537 4.695 4.170 -0.020 0.000 0.292 117 I C -1.839 174.053 176.117 -0.375 0.000 1.066 117 I CA -0.671 60.564 61.300 -0.109 0.000 1.053 117 I CB 1.579 39.665 38.000 0.143 0.000 1.241 117 I HN 0.392 nan 8.210 nan 0.000 0.421 118 F N 7.268 127.285 119.950 0.112 0.000 2.449 118 F HA 0.571 5.085 4.527 -0.020 0.000 0.342 118 F C -2.288 173.421 175.800 -0.152 0.000 1.127 118 F CA -2.207 55.775 58.000 -0.030 0.000 0.975 118 F CB 1.248 40.245 39.000 -0.007 0.000 1.146 118 F HN 0.214 nan 8.300 nan 0.000 0.444 119 P HA 0.246 nan 4.420 nan 0.000 0.274 119 P C -2.535 174.642 177.300 -0.206 0.000 1.246 119 P CA -1.160 61.656 63.100 -0.473 0.000 0.795 119 P CB 0.225 31.492 31.700 -0.722 0.000 1.006 120 P HA 0.065 nan 4.420 nan 0.000 0.269 120 P C -0.224 176.975 177.300 -0.168 0.000 1.209 120 P CA 0.029 62.978 63.100 -0.252 0.000 0.776 120 P CB 0.252 31.661 31.700 -0.484 0.000 0.876 121 S N 0.760 116.382 115.700 -0.130 0.000 2.617 121 S HA 0.163 4.621 4.470 -0.020 0.000 0.269 121 S C 0.786 175.340 174.600 -0.077 0.000 1.292 121 S CA -0.433 57.714 58.200 -0.089 0.000 1.010 121 S CB 0.643 63.796 63.200 -0.079 0.000 0.944 121 S HN 0.342 nan 8.310 nan 0.000 0.536 122 D N 1.295 121.667 120.400 -0.047 0.000 2.117 122 D HA -0.109 4.518 4.640 -0.020 0.000 0.197 122 D C 1.766 178.045 176.300 -0.034 0.000 0.987 122 D CA 1.517 55.499 54.000 -0.029 0.000 0.829 122 D CB -0.249 40.543 40.800 -0.013 0.000 0.961 122 D HN 0.777 nan 8.370 nan 0.000 0.460 123 E N 0.800 120.977 120.200 -0.038 0.000 2.033 123 E HA -0.261 4.077 4.350 -0.020 0.000 0.199 123 E C 2.151 178.725 176.600 -0.043 0.000 1.011 123 E CA 1.190 57.568 56.400 -0.036 0.000 0.815 123 E CB -0.167 29.509 29.700 -0.039 0.000 0.755 123 E HN 0.304 nan 8.360 nan 0.000 0.451 124 Q N 0.714 120.478 119.800 -0.060 0.000 2.050 124 Q HA -0.192 4.136 4.340 -0.020 0.000 0.202 124 Q C 2.332 178.291 176.000 -0.069 0.000 0.980 124 Q CA 1.143 56.904 55.803 -0.070 0.000 0.840 124 Q CB -0.075 28.606 28.738 -0.095 0.000 0.898 124 Q HN 0.292 nan 8.270 nan 0.000 0.424 125 L N 0.523 121.699 121.223 -0.077 0.000 2.012 125 L HA -0.242 4.086 4.340 -0.020 0.000 0.210 125 L C 2.450 179.309 176.870 -0.019 0.000 1.073 125 L CA 1.658 56.465 54.840 -0.055 0.000 0.748 125 L CB -0.402 41.636 42.059 -0.035 0.000 0.891 125 L HN 0.206 nan 8.230 nan 0.000 0.431 126 K N -0.166 120.225 120.400 -0.015 0.000 2.281 126 K HA -0.128 4.180 4.320 -0.020 0.000 0.203 126 K C 1.767 178.362 176.600 -0.008 0.000 1.046 126 K CA 1.526 57.810 56.287 -0.006 0.000 0.938 126 K CB -0.184 32.312 32.500 -0.007 0.000 0.737 126 K HN 0.382 nan 8.250 nan 0.000 0.458 127 S N -1.025 114.664 115.700 -0.018 0.000 2.614 127 S HA 0.247 4.705 4.470 -0.020 0.000 0.230 127 S C 1.254 175.846 174.600 -0.014 0.000 0.952 127 S CA 0.084 58.274 58.200 -0.017 0.000 0.949 127 S CB 0.526 63.712 63.200 -0.023 0.000 0.786 127 S HN 0.446 nan 8.310 nan 0.000 0.478 128 G N 0.452 109.246 108.800 -0.009 0.000 2.336 128 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.233 128 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.233 128 G C 0.270 175.165 174.900 -0.008 0.000 1.053 128 G CA 0.222 45.320 45.100 -0.002 0.000 0.625 128 G HN 0.847 nan 8.290 nan 0.000 0.511 129 T N 0.224 114.760 114.554 -0.030 0.000 2.945 129 T HA 0.786 5.124 4.350 -0.020 0.000 0.286 129 T C -0.372 174.270 174.700 -0.097 0.000 1.025 129 T CA 0.797 62.869 62.100 -0.047 0.000 1.039 129 T CB 1.426 70.266 68.868 -0.047 0.000 1.068 129 T HN 1.704 nan 8.240 nan 0.000 0.497 130 A N 2.407 125.147 122.820 -0.133 0.000 2.414 130 A HA 0.655 4.963 4.320 -0.020 0.000 0.286 130 A C -0.414 177.021 177.584 -0.248 0.000 1.073 130 A CA -0.720 51.155 52.037 -0.269 0.000 0.727 130 A CB 1.102 19.821 19.000 -0.468 0.000 1.215 130 A HN 0.952 nan 8.150 nan 0.000 0.430 131 S N 1.327 116.887 115.700 -0.233 0.000 2.552 131 S HA 0.689 5.146 4.470 -0.020 0.000 0.314 131 S C -0.573 173.923 174.600 -0.174 0.000 1.099 131 S CA -0.647 57.441 58.200 -0.187 0.000 1.070 131 S CB 1.296 64.423 63.200 -0.122 0.000 0.998 131 S HN 0.785 nan 8.310 nan 0.000 0.474 132 V N 3.550 123.354 119.914 -0.183 0.000 2.439 132 V HA 0.481 4.588 4.120 -0.020 0.000 0.282 132 V C -0.111 176.041 176.094 0.096 0.000 1.039 132 V CA -0.629 61.646 62.300 -0.042 0.000 0.913 132 V CB 1.365 33.182 31.823 -0.011 0.000 0.983 132 V HN 0.835 nan 8.190 nan 0.000 0.460 133 V N 3.855 123.948 119.914 0.300 0.000 2.547 133 V HA 0.437 4.545 4.120 -0.020 0.000 0.299 133 V C -0.112 176.331 176.094 0.582 0.000 1.040 133 V CA -0.496 62.064 62.300 0.433 0.000 0.913 133 V CB 1.813 33.840 31.823 0.340 0.000 0.992 133 V HN 1.010 nan 8.190 nan 0.000 0.449 134 c N 6.185 125.116 118.600 0.552 0.000 2.379 134 c HA 0.811 5.369 4.570 -0.020 0.000 0.323 134 c C -0.676 173.572 174.090 0.264 0.000 1.262 134 c CA -0.575 55.936 56.329 0.304 0.000 1.581 134 c CB 0.657 43.160 42.510 -0.012 0.000 2.221 134 c HN 0.836 nan 8.230 nan 0.000 0.497 135 L N 6.549 127.916 121.223 0.240 0.000 2.349 135 L HA 0.734 5.062 4.340 -0.020 0.000 0.278 135 L C -1.299 175.663 176.870 0.154 0.000 0.996 135 L CA -0.165 54.842 54.840 0.278 0.000 0.825 135 L CB 1.331 43.675 42.059 0.474 0.000 1.243 135 L HN 0.571 nan 8.230 nan 0.000 0.412 136 L N 5.218 126.516 121.223 0.125 0.000 2.265 136 L HA 0.523 4.851 4.340 -0.020 0.000 0.289 136 L C -0.271 176.758 176.870 0.265 0.000 1.033 136 L CA 0.037 54.891 54.840 0.024 0.000 0.814 136 L CB 1.005 42.942 42.059 -0.203 0.000 1.203 136 L HN 0.622 nan 8.230 nan 0.000 0.423 137 N N 1.979 120.812 118.700 0.223 0.000 2.361 137 N HA 0.371 5.099 4.740 -0.020 0.000 0.302 137 N C -0.618 175.063 175.510 0.285 0.000 1.074 137 N CA -0.489 52.739 53.050 0.296 0.000 0.850 137 N CB 0.926 39.613 38.487 0.333 0.000 1.228 137 N HN 0.420 nan 8.380 nan 0.000 0.491 138 N N 0.873 119.703 118.700 0.217 0.000 2.667 138 N HA -0.223 4.504 4.740 -0.020 0.000 0.263 138 N C -1.439 174.174 175.510 0.171 0.000 1.038 138 N CA 1.021 54.143 53.050 0.120 0.000 0.749 138 N CB -1.420 37.128 38.487 0.101 0.000 0.892 138 N HN 0.461 nan 8.380 nan 0.000 0.546 139 F N -1.901 118.089 119.950 0.067 0.000 2.639 139 F HA 0.871 5.377 4.527 -0.035 0.000 0.339 139 F C -0.378 175.575 175.800 0.254 0.000 1.071 139 F CA -1.415 56.603 58.000 0.030 0.000 0.994 139 F CB 1.471 40.324 39.000 -0.244 0.000 1.341 139 F HN 0.025 nan 8.300 nan 0.000 0.498 140 Y N 1.205 121.709 120.300 0.340 0.000 2.465 140 Y HA 0.395 4.927 4.550 -0.031 0.000 0.323 140 Y C -2.967 173.220 175.900 0.479 0.000 1.191 140 Y CA -1.893 56.429 58.100 0.370 0.000 1.082 140 Y CB 2.062 40.645 38.460 0.204 0.000 1.334 140 Y HN 0.552 nan 8.280 nan 0.000 0.449 141 P HA 0.164 nan 4.420 nan 0.000 0.277 141 P C 0.060 177.263 177.300 -0.161 0.000 1.276 141 P CA 0.030 62.577 63.100 -0.922 0.000 0.788 141 P CB 1.146 32.465 31.700 -0.636 0.000 1.114 142 R N -0.230 120.014 120.500 -0.427 0.000 2.075 142 R HA -0.092 4.236 4.340 -0.020 0.000 0.232 142 R C 0.185 176.500 176.300 0.024 0.000 1.126 142 R CA 1.043 56.901 56.100 -0.403 0.000 0.963 142 R CB -0.464 29.254 30.300 -0.970 0.000 0.858 142 R HN 0.467 nan 8.270 nan 0.000 0.435 143 E N 0.560 120.725 120.200 -0.059 0.000 2.493 143 E HA 0.138 4.476 4.350 -0.020 0.000 0.255 143 E C -0.916 175.724 176.600 0.067 0.000 0.999 143 E CA 0.627 57.015 56.400 -0.020 0.000 0.934 143 E CB 1.142 30.796 29.700 -0.077 0.000 0.940 143 E HN 0.397 nan 8.360 nan 0.000 0.473 144 A N 3.359 126.209 122.820 0.050 0.000 2.587 144 A HA 0.686 4.994 4.320 -0.020 0.000 0.293 144 A C -1.012 176.539 177.584 -0.056 0.000 1.087 144 A CA -0.866 51.170 52.037 -0.003 0.000 0.692 144 A CB 1.748 20.620 19.000 -0.215 0.000 1.291 144 A HN 0.269 nan 8.150 nan 0.000 0.407 145 K N 1.079 121.428 120.400 -0.084 0.000 2.463 145 K HA 0.580 4.888 4.320 -0.020 0.000 0.255 145 K C -1.682 174.847 176.600 -0.118 0.000 0.942 145 K CA -0.333 55.906 56.287 -0.080 0.000 0.814 145 K CB 1.475 33.935 32.500 -0.066 0.000 1.122 145 K HN 1.110 nan 8.250 nan 0.000 0.425 146 V N 3.148 122.992 119.914 -0.117 0.000 2.656 146 V HA 0.579 4.687 4.120 -0.020 0.000 0.307 146 V C -1.401 174.588 176.094 -0.174 0.000 1.051 146 V CA -0.440 61.745 62.300 -0.190 0.000 0.893 146 V CB 2.024 33.707 31.823 -0.234 0.000 0.999 146 V HN 0.813 nan 8.190 nan 0.000 0.426 147 Q N 4.225 123.881 119.800 -0.239 0.000 2.423 147 Q HA 0.526 4.854 4.340 -0.020 0.000 0.278 147 Q C -1.939 173.915 176.000 -0.244 0.000 1.097 147 Q CA -0.438 55.280 55.803 -0.141 0.000 0.809 147 Q CB 3.043 31.744 28.738 -0.062 0.000 1.391 147 Q HN 0.842 nan 8.270 nan 0.000 0.428 148 W N 1.496 122.798 121.300 0.003 0.000 2.433 148 W HA 0.464 5.117 4.660 -0.012 0.000 0.315 148 W C -0.245 176.259 176.519 -0.025 0.000 1.087 148 W CA -0.408 56.942 57.345 0.009 0.000 1.205 148 W CB 1.264 30.745 29.460 0.035 0.000 1.288 148 W HN 0.177 nan 8.180 nan 0.000 0.504 149 K N 2.476 122.992 120.400 0.193 0.000 2.450 149 K HA 0.519 4.827 4.320 -0.020 0.000 0.257 149 K C -1.253 175.337 176.600 -0.017 0.000 0.953 149 K CA -0.786 55.534 56.287 0.054 0.000 0.844 149 K CB 1.954 34.452 32.500 -0.004 0.000 1.103 149 K HN 0.174 nan 8.250 nan 0.000 0.429 150 V N 4.052 123.886 119.914 -0.134 0.000 2.328 150 V HA 0.094 4.201 4.120 -0.020 0.000 0.278 150 V C -0.139 175.786 176.094 -0.281 0.000 1.021 150 V CA -0.514 61.556 62.300 -0.385 0.000 0.838 150 V CB 1.133 32.607 31.823 -0.582 0.000 0.999 150 V HN 0.897 nan 8.190 nan 0.000 0.447 151 D N 4.585 124.831 120.400 -0.257 0.000 2.723 151 D HA -0.212 4.416 4.640 -0.020 0.000 0.236 151 D C 1.018 177.269 176.300 -0.082 0.000 1.138 151 D CA 1.101 55.024 54.000 -0.129 0.000 0.676 151 D CB -0.770 40.002 40.800 -0.045 0.000 1.069 151 D HN 0.885 nan 8.370 nan 0.000 0.430 152 N N -2.642 116.009 118.700 -0.083 0.000 2.936 152 N HA -0.233 4.495 4.740 -0.020 0.000 0.236 152 N C 0.056 175.541 175.510 -0.042 0.000 0.930 152 N CA 1.356 54.374 53.050 -0.052 0.000 0.966 152 N CB -0.964 37.499 38.487 -0.040 0.000 1.090 152 N HN 0.538 nan 8.380 nan 0.000 0.592 153 A N 1.023 123.811 122.820 -0.053 0.000 2.260 153 A HA 0.533 4.840 4.320 -0.020 0.000 0.308 153 A C 0.386 177.953 177.584 -0.028 0.000 1.254 153 A CA -0.432 51.582 52.037 -0.038 0.000 0.874 153 A CB 0.730 19.706 19.000 -0.041 0.000 1.153 153 A HN 0.259 nan 8.150 nan 0.000 0.527 154 L N 2.521 123.739 121.223 -0.009 0.000 2.540 154 L HA 0.102 4.430 4.340 -0.020 0.000 0.276 154 L C 0.166 177.050 176.870 0.023 0.000 1.212 154 L CA 1.017 55.865 54.840 0.013 0.000 0.893 154 L CB 0.217 42.282 42.059 0.009 0.000 1.138 154 L HN 0.687 nan 8.230 nan 0.000 0.491 155 Q N 3.264 123.102 119.800 0.064 0.000 2.226 155 Q HA 0.677 5.005 4.340 -0.020 0.000 0.256 155 Q C -0.677 175.369 176.000 0.078 0.000 0.962 155 Q CA -0.396 55.445 55.803 0.063 0.000 0.887 155 Q CB 1.863 30.659 28.738 0.096 0.000 1.282 155 Q HN 0.796 nan 8.270 nan 0.000 0.449 156 S N -2.235 113.495 115.700 0.049 0.000 2.533 156 S HA 0.644 5.102 4.470 -0.020 0.000 0.271 156 S C 0.396 175.015 174.600 0.032 0.000 1.143 156 S CA -0.110 58.120 58.200 0.050 0.000 0.891 156 S CB 1.640 64.862 63.200 0.036 0.000 1.105 156 S HN 0.949 nan 8.310 nan 0.000 0.468 157 G N 2.182 111.003 108.800 0.035 0.000 2.179 157 G HA2 -0.296 3.652 3.960 -0.020 0.000 0.260 157 G HA3 -0.296 3.652 3.960 -0.020 0.000 0.260 157 G C 0.076 174.979 174.900 0.006 0.000 0.977 157 G CA 0.541 45.653 45.100 0.020 0.000 0.641 157 G HN 1.520 nan 8.290 nan 0.000 0.533 158 N N -0.085 118.611 118.700 -0.006 0.000 2.291 158 N HA 0.420 5.148 4.740 -0.020 0.000 0.244 158 N C 0.175 175.634 175.510 -0.084 0.000 1.216 158 N CA 0.553 53.577 53.050 -0.043 0.000 0.879 158 N CB 0.447 38.898 38.487 -0.060 0.000 1.167 158 N HN 0.930 nan 8.380 nan 0.000 0.515 159 S N -1.121 114.561 115.700 -0.031 0.000 2.588 159 S HA 0.633 5.091 4.470 -0.020 0.000 0.275 159 S C -1.175 173.461 174.600 0.060 0.000 1.130 159 S CA -0.764 57.425 58.200 -0.019 0.000 0.855 159 S CB 2.357 65.571 63.200 0.023 0.000 1.116 159 S HN 0.101 nan 8.310 nan 0.000 0.472 160 Q N 0.421 120.270 119.800 0.082 0.000 2.359 160 Q HA 0.501 4.829 4.340 -0.020 0.000 0.274 160 Q C -1.438 174.640 176.000 0.129 0.000 1.074 160 Q CA -0.669 55.187 55.803 0.089 0.000 0.810 160 Q CB 2.621 31.391 28.738 0.055 0.000 1.342 160 Q HN 0.859 nan 8.270 nan 0.000 0.427 161 E N 0.135 120.406 120.200 0.118 0.000 2.256 161 E HA 0.744 5.081 4.350 -0.020 0.000 0.267 161 E C -1.211 175.450 176.600 0.102 0.000 0.892 161 E CA -0.887 55.590 56.400 0.128 0.000 0.775 161 E CB 2.322 32.099 29.700 0.128 0.000 1.207 161 E HN 0.284 nan 8.360 nan 0.000 0.420 162 S N 1.380 117.146 115.700 0.111 0.000 2.541 162 S HA 0.532 4.990 4.470 -0.020 0.000 0.280 162 S C -1.228 173.444 174.600 0.119 0.000 1.112 162 S CA -0.627 57.632 58.200 0.098 0.000 0.925 162 S CB 1.526 64.777 63.200 0.086 0.000 1.067 162 S HN 0.429 nan 8.310 nan 0.000 0.479 163 V N 3.561 123.541 119.914 0.110 0.000 2.628 163 V HA 0.590 4.698 4.120 -0.020 0.000 0.306 163 V C 0.793 176.964 176.094 0.128 0.000 1.045 163 V CA -0.786 61.594 62.300 0.132 0.000 0.905 163 V CB 1.585 33.466 31.823 0.097 0.000 0.997 163 V HN 1.032 nan 8.190 nan 0.000 0.436 164 T N 1.216 115.860 114.554 0.150 0.000 2.732 164 T HA 0.498 4.836 4.350 -0.020 0.000 0.287 164 T C -0.022 174.784 174.700 0.176 0.000 0.993 164 T CA -0.636 61.541 62.100 0.127 0.000 0.966 164 T CB 0.790 69.712 68.868 0.091 0.000 1.047 164 T HN 0.683 nan 8.240 nan 0.000 0.527 165 E N -0.144 120.121 120.200 0.109 0.000 2.351 165 E HA 0.293 4.630 4.350 -0.020 0.000 0.255 165 E C -0.133 176.464 176.600 -0.004 0.000 1.188 165 E CA -0.813 55.650 56.400 0.105 0.000 0.940 165 E CB 0.184 29.914 29.700 0.050 0.000 1.094 165 E HN 0.741 nan 8.360 nan 0.000 0.474 166 Q N 0.726 120.461 119.800 -0.109 0.000 2.297 166 Q HA 0.016 4.344 4.340 -0.020 0.000 0.267 166 Q C -0.734 175.119 176.000 -0.246 0.000 1.006 166 Q CA -0.205 55.338 55.803 -0.433 0.000 0.896 166 Q CB 0.509 28.998 28.738 -0.415 0.000 1.186 166 Q HN 0.506 nan 8.270 nan 0.000 0.392 167 D N 1.528 121.768 120.400 -0.267 0.000 2.488 167 D HA -0.097 4.531 4.640 -0.020 0.000 0.238 167 D C 0.679 176.909 176.300 -0.117 0.000 1.138 167 D CA 0.511 54.422 54.000 -0.148 0.000 0.873 167 D CB 0.885 41.606 40.800 -0.131 0.000 1.183 167 D HN 0.557 nan 8.370 nan 0.000 0.458 168 S N 2.357 118.015 115.700 -0.070 0.000 2.515 168 S HA -0.050 4.407 4.470 -0.020 0.000 0.231 168 S C 1.280 175.855 174.600 -0.042 0.000 0.987 168 S CA 0.799 58.971 58.200 -0.046 0.000 0.936 168 S CB -0.045 63.139 63.200 -0.026 0.000 0.766 168 S HN 0.342 nan 8.310 nan 0.000 0.528 169 K N 1.383 121.753 120.400 -0.051 0.000 2.344 169 K HA 0.150 4.458 4.320 -0.020 0.000 0.229 169 K C 1.401 177.966 176.600 -0.058 0.000 1.112 169 K CA 1.282 57.544 56.287 -0.042 0.000 0.850 169 K CB -1.110 31.372 32.500 -0.029 0.000 1.311 169 K HN 0.474 nan 8.250 nan 0.000 0.448 170 D N 0.369 120.731 120.400 -0.062 0.000 2.363 170 D HA 0.009 4.637 4.640 -0.020 0.000 0.220 170 D C -0.084 176.147 176.300 -0.115 0.000 0.994 170 D CA 0.311 54.269 54.000 -0.070 0.000 0.890 170 D CB 0.082 40.856 40.800 -0.044 0.000 0.906 170 D HN 0.013 nan 8.370 nan 0.000 0.530 171 S N -1.261 114.350 115.700 -0.148 0.000 3.561 171 S HA -0.195 4.262 4.470 -0.020 0.000 0.318 171 S C 0.591 175.029 174.600 -0.271 0.000 1.181 171 S CA 0.979 59.046 58.200 -0.222 0.000 0.916 171 S CB -2.544 60.510 63.200 -0.242 0.000 0.966 171 S HN 0.845 nan 8.310 nan 0.000 0.550 172 T N -1.509 112.906 114.554 -0.232 0.000 2.880 172 T HA 0.776 5.113 4.350 -0.020 0.000 0.279 172 T C -0.217 174.197 174.700 -0.476 0.000 0.990 172 T CA -0.529 61.446 62.100 -0.209 0.000 0.938 172 T CB 0.948 69.763 68.868 -0.088 0.000 1.206 172 T HN 0.191 nan 8.240 nan 0.000 0.573 173 Y N -1.317 118.761 120.300 -0.369 0.000 2.634 173 Y HA 0.673 5.207 4.550 -0.027 0.000 0.340 173 Y C 0.177 175.731 175.900 -0.578 0.000 1.058 173 Y CA -0.964 56.843 58.100 -0.489 0.000 1.081 173 Y CB 2.658 40.692 38.460 -0.711 0.000 1.295 173 Y HN 0.767 nan 8.280 nan 0.000 0.487 174 S N 1.461 117.125 115.700 -0.060 0.000 2.546 174 S HA 0.699 5.156 4.470 -0.020 0.000 0.274 174 S C -1.846 172.942 174.600 0.313 0.000 1.121 174 S CA -0.720 57.594 58.200 0.189 0.000 0.887 174 S CB 1.783 65.081 63.200 0.162 0.000 1.094 174 S HN 0.566 nan 8.310 nan 0.000 0.474 175 L N 2.515 124.010 121.223 0.453 0.000 2.422 175 L HA 0.825 5.153 4.340 -0.020 0.000 0.264 175 L C -0.997 176.014 176.870 0.234 0.000 0.984 175 L CA -0.316 54.718 54.840 0.323 0.000 0.819 175 L CB 2.007 44.284 42.059 0.364 0.000 1.330 175 L HN 0.794 nan 8.230 nan 0.000 0.410 176 S N 1.726 117.543 115.700 0.196 0.000 2.532 176 S HA 0.637 5.094 4.470 -0.020 0.000 0.299 176 S C -0.820 173.903 174.600 0.205 0.000 1.105 176 S CA -0.612 57.709 58.200 0.202 0.000 1.018 176 S CB 1.797 65.107 63.200 0.184 0.000 1.021 176 S HN 0.591 nan 8.310 nan 0.000 0.483 177 S N 1.903 117.763 115.700 0.267 0.000 2.478 177 S HA 0.676 5.134 4.470 -0.020 0.000 0.312 177 S C -0.871 174.019 174.600 0.483 0.000 1.094 177 S CA -0.414 58.005 58.200 0.365 0.000 1.081 177 S CB 0.884 64.310 63.200 0.378 0.000 1.007 177 S HN 0.797 nan 8.310 nan 0.000 0.475 178 T N 5.510 120.242 114.554 0.297 0.000 2.809 178 T HA 0.385 4.723 4.350 -0.020 0.000 0.296 178 T C -0.737 173.901 174.700 -0.103 0.000 1.015 178 T CA -0.411 61.764 62.100 0.125 0.000 0.954 178 T CB 0.843 69.749 68.868 0.064 0.000 0.950 178 T HN 0.537 nan 8.240 nan 0.000 0.450 179 L N 4.252 125.196 121.223 -0.466 0.000 2.276 179 L HA 0.619 4.947 4.340 -0.020 0.000 0.286 179 L C -0.219 176.436 176.870 -0.358 0.000 1.061 179 L CA 0.445 54.872 54.840 -0.687 0.000 0.807 179 L CB 0.777 41.971 42.059 -1.441 0.000 1.177 179 L HN 0.558 nan 8.230 nan 0.000 0.429 180 T N 6.342 120.762 114.554 -0.223 0.000 2.863 180 T HA 0.832 5.170 4.350 -0.020 0.000 0.285 180 T C -1.054 173.590 174.700 -0.094 0.000 1.009 180 T CA -0.396 61.620 62.100 -0.141 0.000 0.989 180 T CB 1.488 70.300 68.868 -0.094 0.000 1.004 180 T HN 0.574 nan 8.240 nan 0.000 0.455 181 L N -0.623 120.562 121.223 -0.062 0.000 2.775 181 L HA 0.777 5.105 4.340 -0.020 0.000 0.263 181 L C 0.092 176.971 176.870 0.015 0.000 1.017 181 L CA -1.265 53.573 54.840 -0.003 0.000 0.891 181 L CB 0.884 42.973 42.059 0.049 0.000 1.482 181 L HN 0.611 nan 8.230 nan 0.000 0.410 182 S N -0.488 115.236 115.700 0.042 0.000 2.573 182 S HA 0.196 4.653 4.470 -0.020 0.000 0.277 182 S C 0.915 175.569 174.600 0.091 0.000 1.346 182 S CA 0.316 58.544 58.200 0.047 0.000 1.034 182 S CB 0.773 64.002 63.200 0.049 0.000 0.879 182 S HN 0.980 nan 8.310 nan 0.000 0.528 183 K N 1.686 122.130 120.400 0.074 0.000 2.152 183 K HA -0.165 4.143 4.320 -0.020 0.000 0.206 183 K C 2.142 178.836 176.600 0.156 0.000 1.048 183 K CA 1.349 57.707 56.287 0.119 0.000 0.933 183 K CB -0.855 31.689 32.500 0.074 0.000 0.721 183 K HN 0.788 nan 8.250 nan 0.000 0.447 184 A N 1.805 124.690 122.820 0.109 0.000 1.851 184 A HA -0.223 4.085 4.320 -0.020 0.000 0.216 184 A C 1.748 179.411 177.584 0.132 0.000 1.195 184 A CA 2.128 54.223 52.037 0.097 0.000 0.622 184 A CB -0.791 18.250 19.000 0.067 0.000 0.831 184 A HN 0.413 nan 8.150 nan 0.000 0.444 185 D N -1.829 118.666 120.400 0.157 0.000 2.123 185 D HA -0.162 4.466 4.640 -0.020 0.000 0.196 185 D C 1.695 178.197 176.300 0.336 0.000 0.992 185 D CA 1.552 55.684 54.000 0.220 0.000 0.833 185 D CB -0.493 40.416 40.800 0.182 0.000 0.954 185 D HN 0.559 nan 8.370 nan 0.000 0.455 186 Y N 2.073 122.483 120.300 0.184 0.000 2.128 186 Y HA -0.215 4.322 4.550 -0.021 0.000 0.284 186 Y C 2.044 178.098 175.900 0.257 0.000 1.154 186 Y CA 1.535 59.773 58.100 0.230 0.000 1.149 186 Y CB -0.026 38.486 38.460 0.087 0.000 0.976 186 Y HN -0.094 nan 8.280 nan 0.000 0.505 187 E N 0.385 120.652 120.200 0.112 0.000 2.110 187 E HA -0.237 4.100 4.350 -0.020 0.000 0.193 187 E C 2.024 178.604 176.600 -0.034 0.000 0.988 187 E CA 1.203 57.600 56.400 -0.006 0.000 0.804 187 E CB -0.431 29.299 29.700 0.050 0.000 0.745 187 E HN 0.481 nan 8.360 nan 0.000 0.458 188 K N 0.550 120.947 120.400 -0.005 0.000 2.520 188 K HA -0.124 4.184 4.320 -0.020 0.000 0.197 188 K C -0.247 176.055 176.600 -0.496 0.000 1.043 188 K CA 0.756 56.927 56.287 -0.194 0.000 0.944 188 K CB 0.050 32.440 32.500 -0.183 0.000 0.770 188 K HN 0.146 nan 8.250 nan 0.000 0.480 189 H N -2.151 116.880 119.070 -0.065 0.000 2.865 189 H HA 0.233 4.778 4.556 -0.020 0.000 0.372 189 H C -0.036 175.224 175.328 -0.113 0.000 1.173 189 H CA -0.895 55.074 56.048 -0.133 0.000 1.147 189 H CB 1.944 31.544 29.762 -0.270 0.000 1.805 189 H HN -0.258 nan 8.280 nan 0.000 0.553 190 K N 0.244 120.627 120.400 -0.029 0.000 2.225 190 K HA 0.253 4.560 4.320 -0.020 0.000 0.204 190 K C -0.382 176.193 176.600 -0.041 0.000 1.047 190 K CA 0.406 56.678 56.287 -0.024 0.000 0.970 190 K CB 0.815 33.295 32.500 -0.034 0.000 0.939 190 K HN 0.330 nan 8.250 nan 0.000 0.472 191 V N 2.294 122.120 119.914 -0.147 0.000 2.370 191 V HA 0.299 4.406 4.120 -0.020 0.000 0.283 191 V C -1.189 174.706 176.094 -0.330 0.000 1.023 191 V CA -0.790 61.402 62.300 -0.179 0.000 0.857 191 V CB 0.839 32.591 31.823 -0.119 0.000 0.985 191 V HN 0.093 nan 8.190 nan 0.000 0.443 192 Y N 3.143 123.177 120.300 -0.444 0.000 2.334 192 Y HA 0.728 5.265 4.550 -0.022 0.000 0.336 192 Y C 0.427 176.249 175.900 -0.130 0.000 0.960 192 Y CA -0.455 57.471 58.100 -0.290 0.000 1.164 192 Y CB 1.792 40.007 38.460 -0.408 0.000 1.155 192 Y HN 0.725 nan 8.280 nan 0.000 0.478 193 A N 2.097 124.989 122.820 0.120 0.000 2.350 193 A HA 0.663 4.971 4.320 -0.020 0.000 0.324 193 A C -1.180 176.419 177.584 0.025 0.000 1.118 193 A CA -0.717 51.363 52.037 0.072 0.000 0.783 193 A CB 0.980 19.975 19.000 -0.009 0.000 1.236 193 A HN 0.847 nan 8.150 nan 0.000 0.457 194 c N 2.007 120.516 118.600 -0.150 0.000 2.281 194 c HA 0.668 5.226 4.570 -0.020 0.000 0.323 194 c C -0.130 173.765 174.090 -0.325 0.000 1.270 194 c CA -0.354 55.674 56.329 -0.501 0.000 1.559 194 c CB -0.460 41.709 42.510 -0.567 0.000 2.239 194 c HN 0.905 nan 8.230 nan 0.000 0.488 195 E N 4.488 124.495 120.200 -0.323 0.000 2.133 195 E HA 0.613 4.951 4.350 -0.020 0.000 0.274 195 E C -1.165 175.302 176.600 -0.222 0.000 0.930 195 E CA -0.352 55.921 56.400 -0.212 0.000 0.770 195 E CB 1.373 30.985 29.700 -0.147 0.000 1.104 195 E HN 0.663 nan 8.360 nan 0.000 0.403 196 V N 3.526 123.324 119.914 -0.192 0.000 2.581 196 V HA 0.464 4.572 4.120 -0.020 0.000 0.303 196 V C -0.119 175.894 176.094 -0.134 0.000 1.041 196 V CA -0.633 61.555 62.300 -0.187 0.000 0.907 196 V CB 2.047 33.735 31.823 -0.225 0.000 0.994 196 V HN 0.720 nan 8.190 nan 0.000 0.442 197 T N 3.995 118.481 114.554 -0.114 0.000 2.861 197 T HA 0.611 4.949 4.350 -0.020 0.000 0.287 197 T C -1.079 173.610 174.700 -0.020 0.000 1.003 197 T CA -0.381 61.678 62.100 -0.068 0.000 0.977 197 T CB 0.987 69.814 68.868 -0.069 0.000 0.996 197 T HN 0.849 nan 8.240 nan 0.000 0.448 198 H N 1.406 120.401 119.070 -0.126 0.000 3.068 198 H HA 0.176 4.744 4.556 0.019 0.000 0.342 198 H C 0.400 175.688 175.328 -0.067 0.000 1.284 198 H CA -0.416 55.561 56.048 -0.119 0.000 1.181 198 H CB 1.976 31.632 29.762 -0.176 0.000 1.898 198 H HN 0.704 nan 8.280 nan 0.000 0.540 199 Q N 2.085 121.501 119.800 -0.640 0.000 2.308 199 Q HA -0.068 4.260 4.340 -0.020 0.000 0.209 199 Q C 1.063 177.006 176.000 -0.096 0.000 0.985 199 Q CA 1.975 57.575 55.803 -0.338 0.000 0.881 199 Q CB -0.182 28.328 28.738 -0.379 0.000 0.917 199 Q HN 0.733 nan 8.270 nan 0.000 0.443 200 G N -0.021 108.853 108.800 0.122 0.000 3.042 200 G HA2 0.211 4.158 3.960 -0.020 0.000 0.212 200 G HA3 0.211 4.158 3.960 -0.020 0.000 0.212 200 G C 0.059 175.027 174.900 0.114 0.000 1.166 200 G CA -0.289 44.926 45.100 0.192 0.000 0.767 200 G HN 0.168 nan 8.290 nan 0.000 0.546 201 L N 0.298 121.569 121.223 0.079 0.000 2.346 201 L HA 0.321 4.649 4.340 -0.020 0.000 0.276 201 L C 1.146 178.017 176.870 0.001 0.000 1.006 201 L CA -0.682 54.174 54.840 0.028 0.000 0.817 201 L CB 2.201 44.267 42.059 0.011 0.000 1.272 201 L HN -0.017 nan 8.230 nan 0.000 0.421 202 S N 0.410 116.107 115.700 -0.005 0.000 2.357 202 S HA -0.045 4.413 4.470 -0.020 0.000 0.221 202 S C 0.665 175.254 174.600 -0.019 0.000 1.031 202 S CA 0.942 59.136 58.200 -0.011 0.000 0.982 202 S CB 0.040 63.235 63.200 -0.009 0.000 0.853 202 S HN 0.794 nan 8.310 nan 0.000 0.458 203 S N 0.798 116.484 115.700 -0.022 0.000 2.599 203 S HA 0.660 5.118 4.470 -0.020 0.000 0.294 203 S C -3.366 171.212 174.600 -0.037 0.000 1.094 203 S CA -1.869 56.314 58.200 -0.029 0.000 0.931 203 S CB 1.212 64.395 63.200 -0.027 0.000 1.093 203 S HN -0.109 nan 8.310 nan 0.000 0.488 204 P HA 0.257 nan 4.420 nan 0.000 0.266 204 P C -0.852 176.408 177.300 -0.067 0.000 1.195 204 P CA -0.335 62.729 63.100 -0.061 0.000 0.768 204 P CB 0.381 32.042 31.700 -0.064 0.000 0.838 205 V N 3.266 123.128 119.914 -0.086 0.000 2.837 205 V HA 0.479 4.587 4.120 -0.020 0.000 0.310 205 V C 0.359 176.389 176.094 -0.106 0.000 1.059 205 V CA -0.000 62.244 62.300 -0.093 0.000 1.004 205 V CB 1.784 33.540 31.823 -0.112 0.000 1.045 205 V HN 0.562 nan 8.190 nan 0.000 0.465 206 T N 3.601 118.099 114.554 -0.092 0.000 2.921 206 T HA 0.467 4.805 4.350 -0.020 0.000 0.297 206 T C -0.800 173.857 174.700 -0.072 0.000 1.013 206 T CA -0.794 61.252 62.100 -0.090 0.000 0.990 206 T CB 1.567 70.395 68.868 -0.066 0.000 1.023 206 T HN 0.411 nan 8.240 nan 0.000 0.447 207 K N 2.356 122.713 120.400 -0.071 0.000 2.397 207 K HA 0.784 5.092 4.320 -0.020 0.000 0.253 207 K C -0.707 175.918 176.600 0.043 0.000 0.932 207 K CA -0.563 55.712 56.287 -0.021 0.000 0.795 207 K CB 2.075 34.548 32.500 -0.045 0.000 1.159 207 K HN 0.923 nan 8.250 nan 0.000 0.424 208 S N 1.534 117.293 115.700 0.099 0.000 2.615 208 S HA 0.794 5.252 4.470 -0.020 0.000 0.269 208 S C -0.963 173.783 174.600 0.244 0.000 1.161 208 S CA -0.940 57.346 58.200 0.144 0.000 0.817 208 S CB 1.335 64.557 63.200 0.038 0.000 1.131 208 S HN 0.469 nan 8.310 nan 0.000 0.467 209 F N -0.905 119.131 119.950 0.145 0.000 2.685 209 F HA 0.733 5.247 4.527 -0.022 0.000 0.315 209 F C -1.400 174.498 175.800 0.163 0.000 1.126 209 F CA -1.065 57.012 58.000 0.129 0.000 0.950 209 F CB 1.051 40.125 39.000 0.124 0.000 1.360 209 F HN 0.523 nan 8.300 nan 0.000 0.469 210 N N 1.834 120.694 118.700 0.267 0.000 2.408 210 N HA 0.250 4.978 4.740 -0.020 0.000 0.280 210 N C 0.673 176.373 175.510 0.317 0.000 1.002 210 N CA -0.573 52.563 53.050 0.144 0.000 0.907 210 N CB 2.248 40.803 38.487 0.113 0.000 1.161 210 N HN 0.863 nan 8.380 nan 0.000 0.488 211 R N 2.223 122.851 120.500 0.214 0.000 2.204 211 R HA -0.185 4.142 4.340 -0.020 0.000 0.253 211 R C 1.703 178.122 176.300 0.199 0.000 1.172 211 R CA 2.020 58.269 56.100 0.249 0.000 0.994 211 R CB -0.395 29.889 30.300 -0.028 0.000 0.874 211 R HN 0.730 nan 8.270 nan 0.000 0.462 212 G N 0.360 109.244 108.800 0.141 0.000 2.491 212 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.218 212 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.218 212 G C 0.263 175.237 174.900 0.124 0.000 1.180 212 G CA 0.994 46.158 45.100 0.105 0.000 0.774 212 G HN 0.385 nan 8.290 nan 0.000 0.562 213 E N 0.000 120.294 120.200 0.157 0.000 2.725 213 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 213 E CA 0.000 56.477 56.400 0.128 0.000 0.976 213 E CB 0.000 29.770 29.700 0.116 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440