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 3jqg_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.358 127.103 122.820 -0.123 0.000 2.362 3 A HA 0.546 4.867 4.320 0.002 0.000 0.276 3 A C -2.262 175.196 177.584 -0.210 0.000 1.153 3 A CA -1.054 50.866 52.037 -0.194 0.000 0.813 3 A CB 0.134 19.013 19.000 -0.203 0.000 1.081 3 A HN 0.305 nan 8.150 nan 0.000 0.507 4 P HA 0.379 nan 4.420 nan 0.000 0.272 4 P C -0.382 176.853 177.300 -0.109 0.000 1.240 4 P CA 0.009 62.973 63.100 -0.227 0.000 0.791 4 P CB 0.952 32.424 31.700 -0.380 0.000 0.978 5 A N 0.323 123.173 122.820 0.050 0.000 2.380 5 A HA 0.774 5.095 4.320 0.002 0.000 0.315 5 A C -0.973 176.737 177.584 0.209 0.000 1.101 5 A CA -0.604 51.481 52.037 0.080 0.000 0.771 5 A CB 1.529 20.538 19.000 0.015 0.000 1.287 5 A HN 0.595 nan 8.150 nan 0.000 0.436 6 A N 0.633 123.535 122.820 0.136 0.000 2.414 6 A HA 0.692 5.013 4.320 0.002 0.000 0.306 6 A C -1.079 176.550 177.584 0.075 0.000 1.054 6 A CA -0.463 51.600 52.037 0.044 0.000 0.724 6 A CB 1.430 20.321 19.000 -0.182 0.000 1.267 6 A HN 1.168 nan 8.150 nan 0.000 0.418 7 V N 2.281 122.233 119.914 0.063 0.000 2.394 7 V HA 0.437 4.558 4.120 0.002 0.000 0.282 7 V C -0.427 175.677 176.094 0.016 0.000 1.031 7 V CA -0.338 62.005 62.300 0.071 0.000 0.881 7 V CB 1.432 33.307 31.823 0.085 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.433 124.376 119.914 0.047 0.000 2.378 8 V HA 0.380 4.501 4.120 0.002 0.000 0.288 8 V C 0.490 176.643 176.094 0.099 0.000 1.016 8 V CA -0.645 61.677 62.300 0.036 0.000 0.840 8 V CB 1.718 33.558 31.823 0.028 0.000 0.994 8 V HN 0.991 nan 8.190 nan 0.000 0.431 9 T N 0.912 115.504 114.554 0.063 0.000 2.918 9 T HA 0.480 4.831 4.350 0.002 0.000 0.302 9 T C 1.063 175.915 174.700 0.252 0.000 1.045 9 T CA 0.327 62.509 62.100 0.137 0.000 1.114 9 T CB 1.209 70.028 68.868 -0.081 0.000 0.965 9 T HN 1.902 nan 8.240 nan 0.000 0.540 10 G N 1.119 110.218 108.800 0.498 0.000 2.386 10 G HA2 0.015 3.976 3.960 0.002 0.000 0.295 10 G HA3 0.015 3.976 3.960 0.002 0.000 0.295 10 G C 0.602 175.591 174.900 0.149 0.000 0.979 10 G CA -0.013 45.242 45.100 0.257 0.000 1.193 10 G HN 1.557 nan 8.290 nan 0.000 0.508 11 A N -0.657 122.247 122.820 0.140 0.000 2.387 11 A HA 0.735 5.056 4.320 0.002 0.000 0.234 11 A C 2.220 179.835 177.584 0.052 0.000 1.253 11 A CA 1.181 53.270 52.037 0.086 0.000 0.894 11 A CB 0.059 19.113 19.000 0.091 0.000 0.963 11 A HN 1.716 nan 8.150 nan 0.000 0.508 12 A N -0.047 122.803 122.820 0.050 0.000 2.016 12 A HA 0.171 4.492 4.320 0.002 0.000 0.217 12 A C 1.082 178.660 177.584 -0.009 0.000 1.162 12 A CA 0.874 52.910 52.037 -0.002 0.000 0.662 12 A CB 0.103 19.082 19.000 -0.035 0.000 0.812 12 A HN 0.374 nan 8.150 nan 0.000 0.450 13 K N -2.122 118.283 120.400 0.009 0.000 2.495 13 K HA 0.547 4.867 4.320 0.002 0.000 0.268 13 K C -0.156 176.446 176.600 0.004 0.000 1.008 13 K CA -0.991 55.296 56.287 0.001 0.000 0.882 13 K CB 1.919 34.422 32.500 0.005 0.000 1.443 13 K HN 0.239 nan 8.250 nan 0.000 0.447 14 R N -0.289 120.208 120.500 -0.005 0.000 3.750 14 R HA -0.309 4.032 4.340 0.002 0.000 0.495 14 R C 1.663 177.956 176.300 -0.012 0.000 0.241 14 R CA 1.770 57.863 56.100 -0.012 0.000 1.551 14 R CB -1.465 28.826 30.300 -0.016 0.000 0.956 14 R HN 0.653 nan 8.270 nan 0.000 0.584 15 I N 0.302 120.862 120.570 -0.017 0.000 2.315 15 I HA -0.149 4.022 4.170 0.002 0.000 0.248 15 I C 2.458 178.570 176.117 -0.007 0.000 1.117 15 I CA 1.728 63.017 61.300 -0.018 0.000 1.404 15 I CB -0.555 37.426 38.000 -0.031 0.000 1.071 15 I HN 0.755 nan 8.210 nan 0.000 0.419 16 G N 0.388 109.192 108.800 0.005 0.000 2.422 16 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 16 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 16 G C 1.800 176.708 174.900 0.014 0.000 1.140 16 G CA 0.263 45.373 45.100 0.016 0.000 0.775 16 G HN 0.252 nan 8.290 nan 0.000 0.545 17 R N 0.468 120.973 120.500 0.010 0.000 2.075 17 R HA 0.041 4.382 4.340 0.002 0.000 0.232 17 R C 2.846 179.144 176.300 -0.002 0.000 1.126 17 R CA 1.336 57.438 56.100 0.003 0.000 0.963 17 R CB -0.343 29.955 30.300 -0.004 0.000 0.858 17 R HN 0.275 nan 8.270 nan 0.000 0.435 18 A N 1.148 123.965 122.820 -0.004 0.000 1.902 18 A HA -0.135 4.185 4.320 0.002 0.000 0.217 18 A C 2.140 179.722 177.584 -0.003 0.000 1.181 18 A CA 1.283 53.318 52.037 -0.003 0.000 0.623 18 A CB -0.463 18.533 19.000 -0.007 0.000 0.818 18 A HN 0.334 nan 8.150 nan 0.000 0.443 19 I N -0.154 120.410 120.570 -0.009 0.000 2.127 19 I HA -0.326 3.845 4.170 0.002 0.000 0.241 19 I C 2.989 179.094 176.117 -0.021 0.000 1.075 19 I CA 1.296 62.584 61.300 -0.020 0.000 1.334 19 I CB -0.362 37.621 38.000 -0.028 0.000 1.040 19 I HN 0.355 nan 8.210 nan 0.000 0.405 20 A N 0.222 123.038 122.820 -0.008 0.000 1.902 20 A HA -0.144 4.177 4.320 0.002 0.000 0.217 20 A C 2.444 180.043 177.584 0.027 0.000 1.181 20 A CA 1.714 53.753 52.037 0.003 0.000 0.623 20 A CB -0.993 18.013 19.000 0.011 0.000 0.818 20 A HN 0.242 nan 8.150 nan 0.000 0.443 21 V N 0.192 120.117 119.914 0.018 0.000 2.287 21 V HA -0.288 3.833 4.120 0.002 0.000 0.248 21 V C 2.507 178.649 176.094 0.080 0.000 1.053 21 V CA 2.419 64.743 62.300 0.040 0.000 1.027 21 V CB -0.600 31.233 31.823 0.018 0.000 0.646 21 V HN 0.531 nan 8.190 nan 0.000 0.447 22 K N -0.582 119.846 120.400 0.047 0.000 2.103 22 K HA -0.026 4.295 4.320 0.002 0.000 0.204 22 K C 2.128 178.762 176.600 0.057 0.000 1.052 22 K CA 1.033 57.348 56.287 0.046 0.000 0.945 22 K CB -0.222 32.292 32.500 0.024 0.000 0.722 22 K HN 0.365 nan 8.250 nan 0.000 0.443 23 L N 0.250 121.487 121.223 0.024 0.000 2.046 23 L HA -0.237 4.104 4.340 0.002 0.000 0.208 23 L C 2.714 179.686 176.870 0.169 0.000 1.077 23 L CA 1.280 56.117 54.840 -0.005 0.000 0.747 23 L CB -0.542 41.407 42.059 -0.184 0.000 0.896 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 H N 0.212 119.311 119.070 0.049 0.000 2.363 24 H HA -0.143 4.414 4.556 0.001 0.000 0.301 24 H C 2.161 177.517 175.328 0.047 0.000 1.074 24 H CA 1.627 57.704 56.048 0.049 0.000 1.354 24 H CB 0.270 30.042 29.762 0.017 0.000 1.397 24 H HN 0.429 nan 8.280 nan 0.000 0.516 25 Q N -0.289 119.568 119.800 0.096 0.000 2.181 25 Q HA -0.094 4.247 4.340 0.002 0.000 0.205 25 Q C 2.014 178.018 176.000 0.007 0.000 0.980 25 Q CA 1.931 57.754 55.803 0.033 0.000 0.862 25 Q CB 0.075 28.850 28.738 0.061 0.000 0.905 25 Q HN 0.395 nan 8.270 nan 0.000 0.429 26 T N -1.146 113.443 114.554 0.058 0.000 3.072 26 T HA 0.043 4.394 4.350 0.002 0.000 0.266 26 T C 1.187 175.892 174.700 0.008 0.000 1.127 26 T CA 0.951 63.097 62.100 0.077 0.000 1.107 26 T CB 0.107 69.089 68.868 0.190 0.000 0.910 26 T HN 0.622 nan 8.240 nan 0.000 0.513 27 G N -0.099 108.669 108.800 -0.054 0.000 2.192 27 G HA2 -0.181 3.780 3.960 0.002 0.000 0.193 27 G HA3 -0.181 3.780 3.960 0.002 0.000 0.193 27 G C -0.120 174.645 174.900 -0.225 0.000 0.999 27 G CA -0.752 44.242 45.100 -0.176 0.000 0.659 27 G HN 0.487 nan 8.290 nan 0.000 0.503 28 Y N 1.372 121.573 120.300 -0.166 0.000 2.304 28 Y HA 0.615 5.166 4.550 0.002 0.000 0.327 28 Y C 1.445 177.218 175.900 -0.213 0.000 1.209 28 Y CA -0.283 57.721 58.100 -0.161 0.000 1.299 28 Y CB 0.607 39.012 38.460 -0.092 0.000 1.249 28 Y HN 0.089 nan 8.280 nan 0.000 0.519 29 R N 1.757 122.148 120.500 -0.182 0.000 2.410 29 R HA 0.538 4.879 4.340 0.002 0.000 0.288 29 R C -1.105 174.986 176.300 -0.348 0.000 1.051 29 R CA -0.807 54.983 56.100 -0.518 0.000 1.021 29 R CB 0.830 30.327 30.300 -1.339 0.000 1.032 29 R HN 0.509 nan 8.270 nan 0.000 0.481 30 V N -0.384 119.440 119.914 -0.151 0.000 2.588 30 V HA 0.465 4.586 4.120 0.002 0.000 0.304 30 V C -0.198 176.089 176.094 0.321 0.000 1.042 30 V CA -1.028 61.334 62.300 0.103 0.000 0.877 30 V CB 1.926 33.806 31.823 0.095 0.000 0.996 30 V HN 0.396 nan 8.190 nan 0.000 0.425 31 V N 6.146 126.256 119.914 0.327 0.000 2.385 31 V HA 0.397 4.518 4.120 0.002 0.000 0.269 31 V C 0.235 176.446 176.094 0.194 0.000 1.043 31 V CA -0.121 62.346 62.300 0.279 0.000 0.906 31 V CB 1.026 32.989 31.823 0.234 0.000 0.995 31 V HN 0.803 nan 8.190 nan 0.000 0.467 32 I N 5.918 126.597 120.570 0.181 0.000 2.269 32 I HA 0.210 4.381 4.170 0.002 0.000 0.293 32 I C 0.631 176.882 176.117 0.224 0.000 1.106 32 I CA -0.021 61.378 61.300 0.165 0.000 1.248 32 I CB 0.006 38.077 38.000 0.118 0.000 1.444 32 I HN 0.654 nan 8.210 nan 0.000 0.497 33 H N 8.043 127.194 119.070 0.134 0.000 2.582 33 H HA 0.299 4.856 4.556 0.002 0.000 0.345 33 H C -1.375 174.073 175.328 0.200 0.000 1.104 33 H CA -0.088 56.028 56.048 0.113 0.000 1.390 33 H CB 1.059 30.846 29.762 0.042 0.000 1.461 33 H HN 0.585 nan 8.280 nan 0.000 0.551 34 Y N 1.787 121.560 120.300 -0.879 0.000 2.655 34 Y HA 0.267 4.818 4.550 0.001 0.000 0.336 34 Y C 0.080 175.670 175.900 -0.517 0.000 1.154 34 Y CA -0.914 56.832 58.100 -0.590 0.000 1.055 34 Y CB 1.185 39.522 38.460 -0.205 0.000 1.295 34 Y HN 0.704 nan 8.280 nan 0.000 0.465 35 H N -0.270 118.690 119.070 -0.184 0.000 2.302 35 H HA 0.281 4.837 4.556 0.002 0.000 0.252 35 H C 0.230 175.614 175.328 0.093 0.000 1.017 35 H CA 0.318 56.303 56.048 -0.105 0.000 1.404 35 H CB 0.646 30.421 29.762 0.022 0.000 1.394 35 H HN 0.715 nan 8.280 nan 0.000 0.560 36 N N 0.412 119.128 118.700 0.027 0.000 2.388 36 N HA 0.019 4.760 4.740 0.002 0.000 0.176 36 N C 0.244 175.802 175.510 0.080 0.000 1.062 36 N CA 0.282 53.306 53.050 -0.043 0.000 0.895 36 N CB 0.628 39.011 38.487 -0.174 0.000 1.018 36 N HN 0.044 nan 8.380 nan 0.000 0.456 37 S N 1.468 117.239 115.700 0.118 0.000 3.811 37 S HA 0.280 4.751 4.470 0.002 0.000 0.205 37 S C 1.439 175.834 174.600 -0.341 0.000 1.445 37 S CA -0.294 57.878 58.200 -0.047 0.000 1.097 37 S CB 0.034 63.218 63.200 -0.026 0.000 1.350 37 S HN 0.314 nan 8.310 nan 0.000 0.471 38 A N 2.175 124.783 122.820 -0.353 0.000 1.883 38 A HA -0.173 4.148 4.320 0.002 0.000 0.217 38 A C 2.087 179.406 177.584 -0.442 0.000 1.186 38 A CA 1.285 52.945 52.037 -0.629 0.000 0.624 38 A CB -0.339 18.573 19.000 -0.147 0.000 0.822 38 A HN 0.605 nan 8.150 nan 0.000 0.444 39 E N -0.391 119.668 120.200 -0.234 0.000 2.051 39 E HA -0.149 4.202 4.350 0.002 0.000 0.192 39 E C 2.375 178.874 176.600 -0.168 0.000 0.991 39 E CA 1.051 57.355 56.400 -0.160 0.000 0.799 39 E CB -0.317 29.323 29.700 -0.099 0.000 0.748 39 E HN 0.616 nan 8.360 nan 0.000 0.449 40 A N 1.620 124.336 122.820 -0.173 0.000 1.898 40 A HA -0.081 4.240 4.320 0.002 0.000 0.216 40 A C 2.416 179.899 177.584 -0.167 0.000 1.181 40 A CA 1.662 53.616 52.037 -0.138 0.000 0.620 40 A CB -0.615 18.324 19.000 -0.103 0.000 0.819 40 A HN 0.285 nan 8.150 nan 0.000 0.442 41 A N -0.395 122.253 122.820 -0.286 0.000 1.865 41 A HA -0.065 4.256 4.320 0.002 0.000 0.217 41 A C 2.237 179.709 177.584 -0.186 0.000 1.191 41 A CA 2.008 53.879 52.037 -0.277 0.000 0.623 41 A CB -1.138 17.506 19.000 -0.594 0.000 0.826 41 A HN 0.446 nan 8.150 nan 0.000 0.444 42 V N -0.240 119.541 119.914 -0.222 0.000 2.332 42 V HA -0.239 3.882 4.120 0.002 0.000 0.248 42 V C 2.809 178.855 176.094 -0.081 0.000 1.055 42 V CA 2.347 64.576 62.300 -0.118 0.000 1.038 42 V CB -0.951 30.806 31.823 -0.109 0.000 0.651 42 V HN 0.688 nan 8.190 nan 0.000 0.450 43 S N -0.132 115.515 115.700 -0.090 0.000 2.365 43 S HA -0.236 4.235 4.470 0.002 0.000 0.225 43 S C 1.961 176.525 174.600 -0.059 0.000 1.039 43 S CA 2.197 60.357 58.200 -0.065 0.000 1.033 43 S CB -0.385 62.776 63.200 -0.065 0.000 0.887 43 S HN 0.438 nan 8.310 nan 0.000 0.447 44 L N 1.868 123.051 121.223 -0.067 0.000 2.017 44 L HA 0.124 4.465 4.340 0.002 0.000 0.208 44 L C 2.534 179.362 176.870 -0.070 0.000 1.073 44 L CA 2.195 56.996 54.840 -0.064 0.000 0.745 44 L CB -1.344 40.681 42.059 -0.057 0.000 0.894 44 L HN 0.326 nan 8.230 nan 0.000 0.432 45 A N -0.747 122.043 122.820 -0.049 0.000 1.940 45 A HA -0.249 4.072 4.320 0.002 0.000 0.219 45 A C 1.942 179.506 177.584 -0.033 0.000 1.176 45 A CA 2.011 54.031 52.037 -0.030 0.000 0.631 45 A CB -0.900 18.107 19.000 0.011 0.000 0.814 45 A HN 0.553 nan 8.150 nan 0.000 0.446 46 D N -0.332 120.049 120.400 -0.031 0.000 2.097 46 D HA -0.111 4.529 4.640 0.002 0.000 0.195 46 D C 1.969 178.253 176.300 -0.026 0.000 0.989 46 D CA 1.587 55.575 54.000 -0.021 0.000 0.827 46 D CB -0.410 40.377 40.800 -0.022 0.000 0.966 46 D HN 0.649 nan 8.370 nan 0.000 0.456 47 E N 0.124 120.299 120.200 -0.042 0.000 2.051 47 E HA -0.118 4.233 4.350 0.002 0.000 0.192 47 E C 2.328 178.890 176.600 -0.064 0.000 0.991 47 E CA 0.575 56.950 56.400 -0.043 0.000 0.799 47 E CB -0.103 29.570 29.700 -0.046 0.000 0.748 47 E HN 0.234 nan 8.360 nan 0.000 0.449 48 L N 1.084 122.216 121.223 -0.152 0.000 2.046 48 L HA -0.195 4.145 4.340 0.002 0.000 0.208 48 L C 2.127 178.939 176.870 -0.096 0.000 1.077 48 L CA 0.850 55.484 54.840 -0.343 0.000 0.747 48 L CB -0.530 41.117 42.059 -0.688 0.000 0.896 48 L HN 0.183 nan 8.230 nan 0.000 0.432 49 N N 0.327 119.010 118.700 -0.028 0.000 2.244 49 N HA -0.140 4.601 4.740 0.002 0.000 0.183 49 N C 1.764 177.306 175.510 0.053 0.000 1.016 49 N CA 1.033 54.114 53.050 0.052 0.000 0.866 49 N CB -0.049 38.468 38.487 0.050 0.000 0.980 49 N HN 0.340 nan 8.380 nan 0.000 0.430 50 K N 0.610 121.028 120.400 0.030 0.000 2.147 50 K HA -0.150 4.171 4.320 0.002 0.000 0.205 50 K C 1.776 178.404 176.600 0.046 0.000 1.049 50 K CA 0.992 57.297 56.287 0.030 0.000 0.936 50 K CB 0.078 32.587 32.500 0.015 0.000 0.722 50 K HN 0.068 nan 8.250 nan 0.000 0.446 51 E N 0.581 120.824 120.200 0.070 0.000 2.051 51 E HA -0.004 4.347 4.350 0.002 0.000 0.189 51 E C -0.096 176.564 176.600 0.099 0.000 0.979 51 E CA 1.093 57.551 56.400 0.095 0.000 0.803 51 E CB 0.428 30.218 29.700 0.150 0.000 0.761 51 E HN -0.021 nan 8.360 nan 0.000 0.451 52 R N 0.239 120.826 120.500 0.145 0.000 2.514 52 R HA 0.341 4.682 4.340 0.002 0.000 0.296 52 R C -1.010 175.356 176.300 0.109 0.000 1.012 52 R CA -0.336 55.821 56.100 0.095 0.000 0.897 52 R CB 2.020 32.346 30.300 0.042 0.000 1.184 52 R HN 0.110 nan 8.270 nan 0.000 0.440 53 S N 2.587 118.331 115.700 0.073 0.000 2.576 53 S HA 0.103 4.574 4.470 0.002 0.000 0.276 53 S C 0.337 174.996 174.600 0.100 0.000 1.339 53 S CA -0.686 57.560 58.200 0.078 0.000 1.039 53 S CB 0.510 63.743 63.200 0.055 0.000 0.902 53 S HN 0.730 nan 8.310 nan 0.000 0.516 54 N N 0.289 119.063 118.700 0.123 0.000 2.727 54 N HA -0.141 4.599 4.740 0.002 0.000 0.251 54 N C 0.470 176.138 175.510 0.264 0.000 1.040 54 N CA 1.294 54.453 53.050 0.183 0.000 0.712 54 N CB -1.991 36.587 38.487 0.152 0.000 0.912 54 N HN 1.031 nan 8.380 nan 0.000 0.545 55 T N -4.631 110.068 114.554 0.241 0.000 3.058 55 T HA 0.602 4.953 4.350 0.002 0.000 0.278 55 T C 0.307 175.113 174.700 0.176 0.000 0.974 55 T CA 0.370 62.553 62.100 0.138 0.000 0.893 55 T CB 0.889 69.868 68.868 0.184 0.000 1.138 55 T HN 0.549 nan 8.240 nan 0.000 0.529 56 A N 1.316 124.340 122.820 0.341 0.000 2.459 56 A HA 0.766 5.087 4.320 0.002 0.000 0.296 56 A C -0.730 177.033 177.584 0.298 0.000 1.039 56 A CA -0.733 51.486 52.037 0.303 0.000 0.698 56 A CB 1.653 20.691 19.000 0.064 0.000 1.261 56 A HN 0.964 nan 8.150 nan 0.000 0.405 57 V N 0.527 120.618 119.914 0.295 0.000 3.001 57 V HA 0.932 5.053 4.120 0.002 0.000 0.314 57 V C 0.213 176.391 176.094 0.140 0.000 1.099 57 V CA -0.544 61.839 62.300 0.137 0.000 0.989 57 V CB 1.135 32.961 31.823 0.005 0.000 1.040 57 V HN 1.706 nan 8.190 nan 0.000 0.434 58 V N -0.154 119.836 119.914 0.126 0.000 2.863 58 V HA 0.856 4.977 4.120 0.002 0.000 0.307 58 V C 0.013 176.216 176.094 0.181 0.000 1.061 58 V CA -0.341 62.077 62.300 0.196 0.000 1.024 58 V CB 1.234 33.204 31.823 0.245 0.000 1.049 58 V HN 1.610 nan 8.190 nan 0.000 0.471 59 C N 4.154 123.566 119.300 0.187 0.000 2.705 59 C HA 0.420 4.881 4.460 0.002 0.000 0.369 59 C C -0.652 174.231 174.990 -0.178 0.000 1.069 59 C CA -0.336 58.716 59.018 0.058 0.000 1.260 59 C CB 0.954 28.751 27.740 0.096 0.000 1.764 59 C HN 1.114 nan 8.230 nan 0.000 0.469 60 Q N 3.292 122.879 119.800 -0.356 0.000 2.267 60 Q HA 0.707 5.048 4.340 0.002 0.000 0.255 60 Q C -0.526 175.341 176.000 -0.221 0.000 0.923 60 Q CA 0.276 55.667 55.803 -0.687 0.000 0.925 60 Q CB 1.731 30.108 28.738 -0.601 0.000 1.195 60 Q HN 1.071 nan 8.270 nan 0.000 0.417 61 A N 3.825 126.574 122.820 -0.119 0.000 2.513 61 A HA 0.271 4.592 4.320 0.002 0.000 0.296 61 A C -1.388 176.202 177.584 0.010 0.000 1.052 61 A CA -0.801 51.259 52.037 0.039 0.000 0.714 61 A CB 1.242 20.293 19.000 0.084 0.000 1.279 61 A HN 0.679 nan 8.150 nan 0.000 0.397 62 D N 2.075 122.392 120.400 -0.137 0.000 2.343 62 D HA 0.329 4.970 4.640 0.002 0.000 0.255 62 D C 0.354 176.522 176.300 -0.219 0.000 1.187 62 D CA 0.074 53.814 54.000 -0.433 0.000 0.875 62 D CB 0.625 41.279 40.800 -0.243 0.000 1.136 62 D HN 0.405 nan 8.370 nan 0.000 0.469 63 L N 3.130 124.221 121.223 -0.221 0.000 2.741 63 L HA 0.148 4.489 4.340 0.002 0.000 0.237 63 L C 0.771 177.605 176.870 -0.060 0.000 1.178 63 L CA -0.225 54.552 54.840 -0.106 0.000 0.973 63 L CB -0.055 41.950 42.059 -0.090 0.000 1.255 63 L HN 0.263 nan 8.230 nan 0.000 0.498 64 T N 0.379 114.894 114.554 -0.064 0.000 2.926 64 T HA -0.009 4.342 4.350 0.002 0.000 0.307 64 T C 0.411 175.111 174.700 -0.001 0.000 1.059 64 T CA -0.059 62.038 62.100 -0.006 0.000 1.122 64 T CB 0.670 69.548 68.868 0.017 0.000 0.972 64 T HN 0.135 nan 8.240 nan 0.000 0.545 65 N N 1.575 120.283 118.700 0.014 0.000 2.492 65 N HA 0.322 5.063 4.740 0.002 0.000 0.262 65 N C -0.433 175.085 175.510 0.014 0.000 1.202 65 N CA 0.237 53.295 53.050 0.014 0.000 0.926 65 N CB 0.344 38.839 38.487 0.014 0.000 1.078 65 N HN 0.794 nan 8.380 nan 0.000 0.454 66 S N 1.143 116.850 115.700 0.013 0.000 2.643 66 S HA 0.254 4.725 4.470 0.002 0.000 0.266 66 S C -0.002 174.606 174.600 0.013 0.000 1.130 66 S CA -0.988 57.220 58.200 0.013 0.000 0.817 66 S CB 0.257 63.464 63.200 0.012 0.000 1.107 66 S HN 0.599 nan 8.310 nan 0.000 0.471 67 N N -0.064 118.643 118.700 0.012 0.000 2.512 67 N HA -0.017 4.724 4.740 0.002 0.000 0.183 67 N C 1.567 177.084 175.510 0.011 0.000 1.073 67 N CA 1.046 54.104 53.050 0.012 0.000 0.911 67 N CB -0.151 38.342 38.487 0.010 0.000 0.964 67 N HN 0.614 nan 8.380 nan 0.000 0.447 68 V N -1.626 118.293 119.914 0.008 0.000 3.650 68 V HA 0.142 4.263 4.120 0.002 0.000 0.271 68 V C 1.750 177.844 176.094 0.001 0.000 1.281 68 V CA 0.176 62.479 62.300 0.004 0.000 1.120 68 V CB -0.334 31.491 31.823 0.003 0.000 0.856 68 V HN 0.088 nan 8.190 nan 0.000 0.443 69 L N 1.603 122.828 121.223 0.004 0.000 2.043 69 L HA 0.031 4.372 4.340 0.002 0.000 0.212 69 L C 0.012 176.883 176.870 0.001 0.000 1.075 69 L CA 2.632 57.472 54.840 -0.000 0.000 0.752 69 L CB -1.658 40.406 42.059 0.008 0.000 0.891 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 P HA -0.217 nan 4.420 nan 0.000 0.215 70 P C 1.618 178.911 177.300 -0.012 0.000 1.157 70 P CA 2.292 65.394 63.100 0.003 0.000 0.874 70 P CB -0.257 31.450 31.700 0.013 0.000 0.790 71 A N -0.658 122.157 122.820 -0.009 0.000 1.883 71 A HA -0.215 4.106 4.320 0.002 0.000 0.217 71 A C 2.380 179.955 177.584 -0.014 0.000 1.186 71 A CA 2.442 54.472 52.037 -0.012 0.000 0.624 71 A CB -1.631 17.364 19.000 -0.008 0.000 0.822 71 A HN 0.150 nan 8.150 nan 0.000 0.444 72 S N -0.868 114.823 115.700 -0.015 0.000 2.370 72 S HA -0.219 4.252 4.470 0.002 0.000 0.226 72 S C 1.936 176.520 174.600 -0.026 0.000 1.033 72 S CA 1.524 59.712 58.200 -0.019 0.000 1.011 72 S CB -0.750 62.435 63.200 -0.025 0.000 0.852 72 S HN 0.725 nan 8.310 nan 0.000 0.457 73 C N 1.267 120.546 119.300 -0.035 0.000 2.440 73 C HA 0.004 4.465 4.460 0.002 0.000 0.278 73 C C 2.665 177.642 174.990 -0.023 0.000 1.295 73 C CA 0.383 59.375 59.018 -0.043 0.000 1.738 73 C CB -1.154 26.555 27.740 -0.050 0.000 1.987 73 C HN 0.669 nan 8.230 nan 0.000 0.492 74 E N 0.975 121.161 120.200 -0.023 0.000 2.118 74 E HA -0.270 4.081 4.350 0.002 0.000 0.195 74 E C 2.025 178.624 176.600 -0.002 0.000 0.992 74 E CA 1.479 57.868 56.400 -0.019 0.000 0.804 74 E CB -0.041 29.640 29.700 -0.031 0.000 0.741 74 E HN 0.616 nan 8.360 nan 0.000 0.458 75 E N 0.514 120.714 120.200 -0.001 0.000 2.158 75 E HA -0.102 4.249 4.350 0.002 0.000 0.191 75 E C 1.810 178.428 176.600 0.030 0.000 0.982 75 E CA 0.854 57.260 56.400 0.010 0.000 0.823 75 E CB -0.201 29.501 29.700 0.003 0.000 0.766 75 E HN 0.364 nan 8.360 nan 0.000 0.468 76 I N 0.378 120.963 120.570 0.026 0.000 2.226 76 I HA -0.243 3.928 4.170 0.002 0.000 0.245 76 I C 1.787 177.956 176.117 0.086 0.000 1.100 76 I CA 0.590 61.916 61.300 0.043 0.000 1.374 76 I CB -0.221 37.774 38.000 -0.007 0.000 1.057 76 I HN 0.201 nan 8.210 nan 0.000 0.413 77 I N 0.657 121.289 120.570 0.103 0.000 2.202 77 I HA -0.247 3.924 4.170 0.002 0.000 0.242 77 I C 2.211 178.484 176.117 0.260 0.000 1.091 77 I CA 1.466 62.883 61.300 0.196 0.000 1.368 77 I CB -1.708 36.408 38.000 0.192 0.000 1.058 77 I HN 0.289 nan 8.210 nan 0.000 0.410 78 N N 0.995 119.784 118.700 0.149 0.000 2.137 78 N HA -0.146 4.595 4.740 0.002 0.000 0.190 78 N C 1.983 177.575 175.510 0.137 0.000 1.017 78 N CA 1.471 54.598 53.050 0.128 0.000 0.859 78 N CB -0.302 38.206 38.487 0.034 0.000 1.002 78 N HN 0.261 nan 8.380 nan 0.000 0.428 79 S N -0.274 115.481 115.700 0.092 0.000 2.402 79 S HA -0.104 4.367 4.470 0.002 0.000 0.229 79 S C 2.216 176.821 174.600 0.008 0.000 1.021 79 S CA 0.576 58.800 58.200 0.040 0.000 0.974 79 S CB -0.419 62.801 63.200 0.033 0.000 0.800 79 S HN 0.519 nan 8.310 nan 0.000 0.484 80 C N 0.897 120.243 119.300 0.078 0.000 2.446 80 C HA -0.011 4.450 4.460 0.002 0.000 0.277 80 C C 2.219 177.187 174.990 -0.037 0.000 1.275 80 C CA 0.450 59.494 59.018 0.044 0.000 1.727 80 C CB -1.603 26.191 27.740 0.090 0.000 2.010 80 C HN 0.570 nan 8.230 nan 0.000 0.486 81 F N 0.860 120.821 119.950 0.018 0.000 2.146 81 F HA -0.023 4.504 4.527 0.001 0.000 0.298 81 F C 2.622 178.400 175.800 -0.037 0.000 1.096 81 F CA 1.933 59.936 58.000 0.004 0.000 1.275 81 F CB -0.595 38.399 39.000 -0.011 0.000 1.008 81 F HN 0.164 nan 8.300 nan 0.000 0.480 82 R N 0.369 120.934 120.500 0.108 0.000 2.073 82 R HA -0.163 4.178 4.340 0.002 0.000 0.234 82 R C 2.301 178.537 176.300 -0.106 0.000 1.134 82 R CA 1.505 57.607 56.100 0.005 0.000 0.952 82 R CB -0.480 29.814 30.300 -0.011 0.000 0.850 82 R HN 0.257 nan 8.270 nan 0.000 0.433 83 A N -0.447 122.206 122.820 -0.279 0.000 1.872 83 A HA -0.029 4.292 4.320 0.002 0.000 0.214 83 A C 1.576 178.825 177.584 -0.560 0.000 1.187 83 A CA 1.052 52.721 52.037 -0.614 0.000 0.614 83 A CB -0.240 18.051 19.000 -1.182 0.000 0.826 83 A HN 0.431 nan 8.150 nan 0.000 0.442 84 F N -1.938 118.011 119.950 -0.002 0.000 2.706 84 F HA 0.399 4.926 4.527 0.001 0.000 0.313 84 F C 1.722 177.491 175.800 -0.051 0.000 1.096 84 F CA 0.347 58.330 58.000 -0.028 0.000 1.219 84 F CB 0.717 39.693 39.000 -0.040 0.000 1.051 84 F HN 0.382 nan 8.300 nan 0.000 0.568 85 G N 1.955 110.803 108.800 0.081 0.000 2.184 85 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 85 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 85 G C 0.216 175.119 174.900 0.005 0.000 0.975 85 G CA 0.378 45.531 45.100 0.088 0.000 0.642 85 G HN 0.525 nan 8.290 nan 0.000 0.536 86 R N -2.284 118.045 120.500 -0.285 0.000 2.712 86 R HA 0.648 4.989 4.340 0.002 0.000 0.272 86 R C -1.607 174.179 176.300 -0.856 0.000 1.032 86 R CA -0.417 55.336 56.100 -0.579 0.000 0.874 86 R CB 0.851 31.042 30.300 -0.182 0.000 1.256 86 R HN 0.684 nan 8.270 nan 0.000 0.468 87 C N 1.740 120.543 119.300 -0.829 0.000 2.571 87 C HA 0.406 4.867 4.460 0.002 0.000 0.343 87 C C 0.062 175.024 174.990 -0.047 0.000 1.082 87 C CA -0.382 58.417 59.018 -0.365 0.000 1.339 87 C CB 0.630 28.164 27.740 -0.345 0.000 1.893 87 C HN 0.941 nan 8.230 nan 0.000 0.445 88 D N 2.104 122.587 120.400 0.138 0.000 2.323 88 D HA 0.120 4.761 4.640 0.002 0.000 0.218 88 D C 0.209 176.756 176.300 0.411 0.000 0.973 88 D CA 1.007 55.151 54.000 0.240 0.000 0.890 88 D CB 0.854 41.773 40.800 0.200 0.000 1.011 88 D HN 0.372 nan 8.370 nan 0.000 0.499 89 V N 1.725 121.825 119.914 0.311 0.000 2.656 89 V HA 0.328 4.449 4.120 0.002 0.000 0.307 89 V C -1.015 175.047 176.094 -0.053 0.000 1.051 89 V CA -0.856 61.488 62.300 0.074 0.000 0.893 89 V CB 2.793 34.564 31.823 -0.088 0.000 0.999 89 V HN -0.012 nan 8.190 nan 0.000 0.426 90 L N 6.339 127.356 121.223 -0.343 0.000 2.349 90 L HA 0.744 5.085 4.340 0.002 0.000 0.278 90 L C -0.836 175.881 176.870 -0.255 0.000 0.996 90 L CA -0.052 54.581 54.840 -0.345 0.000 0.825 90 L CB 1.808 43.480 42.059 -0.644 0.000 1.243 90 L HN 0.416 nan 8.230 nan 0.000 0.412 91 V N 5.047 124.866 119.914 -0.158 0.000 2.370 91 V HA 0.459 4.580 4.120 0.002 0.000 0.283 91 V C -0.149 175.889 176.094 -0.093 0.000 1.023 91 V CA -0.675 61.552 62.300 -0.123 0.000 0.857 91 V CB 1.343 33.109 31.823 -0.096 0.000 0.985 91 V HN 0.724 nan 8.190 nan 0.000 0.443 92 N N 4.066 122.712 118.700 -0.091 0.000 2.767 92 N HA 0.141 4.882 4.740 0.002 0.000 0.238 92 N C 0.630 176.118 175.510 -0.036 0.000 1.083 92 N CA 0.029 53.038 53.050 -0.068 0.000 0.964 92 N CB 0.972 39.416 38.487 -0.071 0.000 1.252 92 N HN 0.777 nan 8.380 nan 0.000 0.512 93 N N 1.326 120.018 118.700 -0.014 0.000 2.510 93 N HA 0.057 4.798 4.740 0.002 0.000 0.186 93 N C 0.262 175.797 175.510 0.042 0.000 1.051 93 N CA -0.109 52.947 53.050 0.011 0.000 0.877 93 N CB 0.294 38.791 38.487 0.017 0.000 1.183 93 N HN 0.379 nan 8.380 nan 0.000 0.443 94 A N 0.252 123.110 122.820 0.064 0.000 2.540 94 A HA 0.407 4.728 4.320 0.002 0.000 0.239 94 A C -0.004 177.638 177.584 0.097 0.000 1.061 94 A CA 0.359 52.460 52.037 0.108 0.000 0.758 94 A CB -0.113 18.976 19.000 0.148 0.000 0.991 94 A HN 0.295 nan 8.150 nan 0.000 0.502 95 S N 1.064 116.844 115.700 0.134 0.000 2.562 95 S HA 0.597 5.067 4.470 0.002 0.000 0.274 95 S C -0.490 174.244 174.600 0.223 0.000 1.160 95 S CA 0.040 58.340 58.200 0.166 0.000 0.933 95 S CB 0.933 64.242 63.200 0.181 0.000 1.100 95 S HN 1.975 nan 8.310 nan 0.000 0.468 96 A N 3.402 126.360 122.820 0.231 0.000 2.340 96 A HA 0.815 5.136 4.320 0.002 0.000 0.268 96 A C -0.780 176.994 177.584 0.316 0.000 1.100 96 A CA -0.373 51.824 52.037 0.266 0.000 0.803 96 A CB 0.167 19.301 19.000 0.222 0.000 1.043 96 A HN 1.360 nan 8.150 nan 0.000 0.488 97 F N 3.372 123.388 119.950 0.109 0.000 2.915 97 F HA 0.569 5.097 4.527 0.001 0.000 0.350 97 F C -1.493 174.393 175.800 0.143 0.000 1.248 97 F CA -0.527 57.470 58.000 -0.005 0.000 1.084 97 F CB 1.048 39.975 39.000 -0.122 0.000 1.391 97 F HN 0.741 nan 8.300 nan 0.000 0.548 98 Y N 3.980 124.038 120.300 -0.403 0.000 2.662 98 Y HA 0.708 5.259 4.550 0.002 0.000 0.334 98 Y C -3.257 172.097 175.900 -0.911 0.000 1.185 98 Y CA -2.946 54.855 58.100 -0.498 0.000 1.074 98 Y CB 0.586 38.913 38.460 -0.222 0.000 1.330 98 Y HN 0.249 nan 8.280 nan 0.000 0.458 99 P HA 0.224 nan 4.420 nan 0.000 0.271 99 P C -0.422 176.615 177.300 -0.438 0.000 1.218 99 P CA -0.080 62.270 63.100 -1.250 0.000 0.780 99 P CB 1.215 32.390 31.700 -0.874 0.000 0.901 100 T N -1.057 113.290 114.554 -0.345 0.000 3.296 100 T HA 0.387 4.738 4.350 0.002 0.000 0.333 100 T C -2.730 171.911 174.700 -0.099 0.000 1.280 100 T CA -2.055 59.966 62.100 -0.132 0.000 1.558 100 T CB -0.198 68.618 68.868 -0.088 0.000 0.929 100 T HN 0.119 nan 8.240 nan 0.000 0.596 101 P HA 0.235 nan 4.420 nan 0.000 0.267 101 P C 0.797 178.082 177.300 -0.025 0.000 1.200 101 P CA -0.492 62.579 63.100 -0.049 0.000 0.772 101 P CB 0.875 32.550 31.700 -0.042 0.000 0.855 102 L N 1.137 122.353 121.223 -0.011 0.000 2.209 102 L HA 0.038 4.379 4.340 0.002 0.000 0.207 102 L C 0.969 177.837 176.870 -0.004 0.000 1.094 102 L CA 0.738 55.575 54.840 -0.005 0.000 0.790 102 L CB -0.034 42.026 42.059 0.002 0.000 0.932 102 L HN 0.177 nan 8.230 nan 0.000 0.447 114 K N 2.425 122.786 120.400 -0.065 0.000 2.350 114 K HA 0.419 4.739 4.320 0.002 0.000 0.279 114 K C 0.918 177.508 176.600 -0.017 0.000 1.027 114 K CA 0.197 56.456 56.287 -0.046 0.000 0.969 114 K CB 0.863 33.317 32.500 -0.075 0.000 0.954 114 K HN 0.296 nan 8.250 nan 0.000 0.474 115 T N -1.055 113.498 114.554 -0.001 0.000 2.860 115 T HA -0.010 4.341 4.350 0.002 0.000 0.299 115 T C 1.317 176.030 174.700 0.022 0.000 1.045 115 T CA -0.848 61.257 62.100 0.008 0.000 1.071 115 T CB 1.236 70.110 68.868 0.009 0.000 0.985 115 T HN 0.299 nan 8.240 nan 0.000 0.537 116 V N 1.589 121.514 119.914 0.018 0.000 2.392 116 V HA -0.164 3.957 4.120 0.002 0.000 0.249 116 V C 2.441 178.553 176.094 0.030 0.000 1.059 116 V CA 2.282 64.597 62.300 0.025 0.000 1.051 116 V CB -1.008 30.823 31.823 0.013 0.000 0.658 116 V HN 0.979 nan 8.190 nan 0.000 0.455 117 E N -0.177 120.037 120.200 0.023 0.000 2.097 117 E HA -0.201 4.150 4.350 0.002 0.000 0.196 117 E C 2.219 178.840 176.600 0.036 0.000 1.000 117 E CA 2.153 58.567 56.400 0.023 0.000 0.804 117 E CB -0.658 29.053 29.700 0.017 0.000 0.740 117 E HN 0.621 nan 8.360 nan 0.000 0.454 118 T N 0.593 115.174 114.554 0.045 0.000 2.770 118 T HA -0.126 4.225 4.350 0.002 0.000 0.263 118 T C 1.782 176.548 174.700 0.111 0.000 1.039 118 T CA 1.169 63.308 62.100 0.066 0.000 1.142 118 T CB -0.207 68.693 68.868 0.054 0.000 0.868 118 T HN 0.178 nan 8.240 nan 0.000 0.435 119 Q N 0.427 120.307 119.800 0.134 0.000 2.045 119 Q HA -0.114 4.227 4.340 0.002 0.000 0.206 119 Q C 2.548 178.604 176.000 0.092 0.000 0.991 119 Q CA 1.427 57.352 55.803 0.203 0.000 0.851 119 Q CB -0.595 28.264 28.738 0.201 0.000 0.911 119 Q HN 0.320 nan 8.270 nan 0.000 0.418 120 V N 1.156 121.102 119.914 0.053 0.000 2.252 120 V HA -0.345 3.776 4.120 0.002 0.000 0.249 120 V C 2.339 178.449 176.094 0.027 0.000 1.056 120 V CA 1.980 64.294 62.300 0.023 0.000 1.022 120 V CB -1.190 30.642 31.823 0.014 0.000 0.641 120 V HN 0.466 nan 8.190 nan 0.000 0.445 121 A N -0.508 122.336 122.820 0.041 0.000 1.892 121 A HA -0.293 4.028 4.320 0.002 0.000 0.218 121 A C 2.187 179.803 177.584 0.053 0.000 1.188 121 A CA 2.268 54.330 52.037 0.041 0.000 0.631 121 A CB -0.509 18.517 19.000 0.044 0.000 0.822 121 A HN 0.674 nan 8.150 nan 0.000 0.447 122 E N -0.600 119.655 120.200 0.091 0.000 2.076 122 E HA -0.027 4.324 4.350 0.002 0.000 0.190 122 E C 2.025 178.667 176.600 0.070 0.000 0.979 122 E CA 0.879 57.349 56.400 0.116 0.000 0.807 122 E CB -0.188 29.652 29.700 0.233 0.000 0.761 122 E HN 0.612 nan 8.360 nan 0.000 0.454 123 L N 0.724 121.956 121.223 0.014 0.000 2.068 123 L HA -0.118 4.223 4.340 0.002 0.000 0.204 123 L C 2.313 179.177 176.870 -0.009 0.000 1.076 123 L CA 0.538 55.359 54.840 -0.032 0.000 0.753 123 L CB -0.166 41.824 42.059 -0.115 0.000 0.910 123 L HN 0.176 nan 8.230 nan 0.000 0.439 124 I N -0.162 120.401 120.570 -0.011 0.000 2.406 124 I HA -0.084 4.086 4.170 0.002 0.000 0.249 124 I C 2.630 178.744 176.117 -0.005 0.000 1.122 124 I CA 1.387 62.677 61.300 -0.017 0.000 1.431 124 I CB -1.878 36.110 38.000 -0.020 0.000 1.087 124 I HN 0.212 nan 8.210 nan 0.000 0.424 125 G N 1.503 110.309 108.800 0.009 0.000 2.459 125 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 125 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 125 G C 1.742 176.650 174.900 0.014 0.000 1.183 125 G CA 1.895 47.003 45.100 0.014 0.000 0.776 125 G HN 0.464 nan 8.290 nan 0.000 0.552 126 T N -0.980 113.589 114.554 0.025 0.000 2.812 126 T HA -0.058 4.293 4.350 0.002 0.000 0.264 126 T C 2.063 176.777 174.700 0.023 0.000 1.042 126 T CA 1.322 63.441 62.100 0.031 0.000 1.140 126 T CB -0.223 68.690 68.868 0.075 0.000 0.870 126 T HN 0.181 nan 8.240 nan 0.000 0.445 127 N N 1.216 119.925 118.700 0.015 0.000 2.416 127 N HA 0.296 5.037 4.740 0.002 0.000 0.177 127 N C 1.619 177.113 175.510 -0.027 0.000 1.036 127 N CA 1.065 54.106 53.050 -0.015 0.000 0.901 127 N CB 0.257 38.704 38.487 -0.066 0.000 0.976 127 N HN 0.652 nan 8.380 nan 0.000 0.444 128 A N -0.131 122.683 122.820 -0.011 0.000 1.773 128 A HA 0.305 4.626 4.320 0.002 0.000 0.210 128 A C 1.859 179.470 177.584 0.045 0.000 1.775 128 A CA -0.195 51.843 52.037 0.001 0.000 1.157 128 A CB -0.105 18.881 19.000 -0.024 0.000 1.119 128 A HN 0.008 nan 8.150 nan 0.000 0.501 129 I N 0.776 121.370 120.570 0.039 0.000 2.286 129 I HA -0.147 4.024 4.170 0.002 0.000 0.245 129 I C 2.887 179.081 176.117 0.129 0.000 1.104 129 I CA 1.138 62.491 61.300 0.089 0.000 1.397 129 I CB -0.296 37.732 38.000 0.047 0.000 1.072 129 I HN 0.346 nan 8.210 nan 0.000 0.417 130 A N 1.552 124.404 122.820 0.053 0.000 1.858 130 A HA -0.113 4.208 4.320 0.002 0.000 0.216 130 A C 0.114 177.702 177.584 0.006 0.000 1.190 130 A CA 1.728 53.773 52.037 0.013 0.000 0.617 130 A CB -1.973 17.007 19.000 -0.034 0.000 0.827 130 A HN 0.235 nan 8.150 nan 0.000 0.443 131 P HA -0.212 nan 4.420 nan 0.000 0.216 131 P C 1.466 178.788 177.300 0.035 0.000 1.154 131 P CA 1.442 64.541 63.100 -0.001 0.000 0.865 131 P CB -0.177 31.526 31.700 0.006 0.000 0.789 132 F N -0.107 119.818 119.950 -0.041 0.000 2.102 132 F HA -0.146 4.382 4.527 0.003 0.000 0.298 132 F C 1.910 177.697 175.800 -0.022 0.000 1.105 132 F CA 1.490 59.472 58.000 -0.029 0.000 1.239 132 F CB -0.914 38.072 39.000 -0.024 0.000 0.991 132 F HN -0.243 nan 8.300 nan 0.000 0.474 133 L N -0.236 120.898 121.223 -0.149 0.000 2.072 133 L HA -0.176 4.165 4.340 0.002 0.000 0.205 133 L C 2.480 179.234 176.870 -0.193 0.000 1.079 133 L CA 0.911 55.609 54.840 -0.237 0.000 0.752 133 L CB -0.749 41.298 42.059 -0.021 0.000 0.906 133 L HN 0.210 nan 8.230 nan 0.000 0.436 134 L N -0.691 120.462 121.223 -0.116 0.000 2.042 134 L HA -0.226 4.115 4.340 0.002 0.000 0.210 134 L C 2.620 179.452 176.870 -0.063 0.000 1.076 134 L CA 1.586 56.380 54.840 -0.077 0.000 0.749 134 L CB -0.871 41.140 42.059 -0.080 0.000 0.893 134 L HN 0.253 nan 8.230 nan 0.000 0.432 135 T N -0.607 113.870 114.554 -0.129 0.000 2.746 135 T HA -0.260 4.091 4.350 0.002 0.000 0.267 135 T C 1.820 176.464 174.700 -0.093 0.000 1.039 135 T CA 1.594 63.632 62.100 -0.105 0.000 1.142 135 T CB -0.177 68.615 68.868 -0.127 0.000 0.866 135 T HN 0.259 nan 8.240 nan 0.000 0.444 136 M N 0.956 120.393 119.600 -0.272 0.000 2.065 136 M HA -0.143 4.338 4.480 0.002 0.000 0.259 136 M C 2.384 178.601 176.300 -0.138 0.000 1.069 136 M CA 1.642 56.775 55.300 -0.278 0.000 1.110 136 M CB -0.172 32.154 32.600 -0.456 0.000 1.328 136 M HN 0.095 nan 8.290 nan 0.000 0.405 137 S N 0.039 115.683 115.700 -0.094 0.000 2.368 137 S HA -0.133 4.338 4.470 0.002 0.000 0.224 137 S C 1.534 176.148 174.600 0.023 0.000 1.029 137 S CA 1.384 59.557 58.200 -0.045 0.000 0.988 137 S CB -0.634 62.552 63.200 -0.024 0.000 0.838 137 S HN 0.589 nan 8.310 nan 0.000 0.462 138 F N 2.709 122.625 119.950 -0.058 0.000 2.043 138 F HA -0.224 4.304 4.527 0.002 0.000 0.297 138 F C 2.383 178.167 175.800 -0.025 0.000 1.121 138 F CA 1.449 59.451 58.000 0.003 0.000 1.199 138 F CB -0.763 38.230 39.000 -0.012 0.000 0.968 138 F HN 0.184 nan 8.300 nan 0.000 0.478 139 A N -0.162 122.704 122.820 0.076 0.000 1.940 139 A HA -0.241 4.080 4.320 0.002 0.000 0.219 139 A C 2.120 179.564 177.584 -0.234 0.000 1.176 139 A CA 1.918 53.889 52.037 -0.110 0.000 0.631 139 A CB -0.846 18.090 19.000 -0.106 0.000 0.814 139 A HN 0.667 nan 8.150 nan 0.000 0.446 140 Q N -1.220 118.467 119.800 -0.188 0.000 2.172 140 Q HA -0.044 4.297 4.340 0.002 0.000 0.200 140 Q C 1.937 177.810 176.000 -0.212 0.000 0.964 140 Q CA 0.565 56.251 55.803 -0.195 0.000 0.855 140 Q CB -0.091 28.553 28.738 -0.156 0.000 0.918 140 Q HN 0.405 nan 8.270 nan 0.000 0.444 141 R N 0.572 120.929 120.500 -0.238 0.000 2.280 141 R HA 0.028 4.369 4.340 0.002 0.000 0.207 141 R C 0.816 176.955 176.300 -0.269 0.000 1.043 141 R CA 0.581 56.469 56.100 -0.354 0.000 1.006 141 R CB -0.039 29.964 30.300 -0.494 0.000 0.885 141 R HN 0.328 nan 8.270 nan 0.000 0.467 153 N N 1.852 120.578 118.700 0.043 0.000 2.776 153 N HA 0.426 5.167 4.740 0.002 0.000 0.245 153 N C -1.275 174.295 175.510 0.101 0.000 1.121 153 N CA -0.520 52.565 53.050 0.058 0.000 0.852 153 N CB 0.130 38.642 38.487 0.041 0.000 1.142 153 N HN 0.706 nan 8.380 nan 0.000 0.514 154 L N 1.557 122.853 121.223 0.121 0.000 2.276 154 L HA 0.547 4.888 4.340 0.002 0.000 0.286 154 L C 0.435 177.411 176.870 0.176 0.000 1.061 154 L CA -0.504 54.460 54.840 0.207 0.000 0.807 154 L CB 1.103 43.298 42.059 0.227 0.000 1.177 154 L HN 0.521 nan 8.230 nan 0.000 0.429 155 S N 3.847 119.635 115.700 0.147 0.000 2.570 155 S HA 0.734 5.205 4.470 0.002 0.000 0.270 155 S C -1.100 173.411 174.600 -0.149 0.000 1.149 155 S CA -0.819 57.386 58.200 0.009 0.000 0.837 155 S CB 1.710 64.900 63.200 -0.016 0.000 1.124 155 S HN 0.429 nan 8.310 nan 0.000 0.465 156 I N 1.974 122.428 120.570 -0.193 0.000 2.465 156 I HA 0.583 4.753 4.170 0.002 0.000 0.291 156 I C -1.104 174.913 176.117 -0.166 0.000 1.014 156 I CA -1.072 60.061 61.300 -0.278 0.000 1.093 156 I CB 2.228 40.030 38.000 -0.331 0.000 1.267 156 I HN 0.534 nan 8.210 nan 0.000 0.431 157 V N 5.322 125.142 119.914 -0.157 0.000 2.487 157 V HA 0.439 4.560 4.120 0.002 0.000 0.298 157 V C -0.437 175.599 176.094 -0.096 0.000 1.028 157 V CA -0.815 61.422 62.300 -0.105 0.000 0.860 157 V CB 1.621 33.391 31.823 -0.089 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.427 158 N N 4.028 122.684 118.700 -0.073 0.000 2.443 158 N HA 0.495 5.236 4.740 0.002 0.000 0.295 158 N C -0.957 174.524 175.510 -0.048 0.000 1.076 158 N CA -0.603 52.410 53.050 -0.062 0.000 0.919 158 N CB 2.264 40.718 38.487 -0.054 0.000 1.176 158 N HN 0.431 nan 8.380 nan 0.000 0.487 159 L N 2.152 123.351 121.223 -0.041 0.000 2.261 159 L HA 0.320 4.661 4.340 0.002 0.000 0.289 159 L C 0.559 177.408 176.870 -0.036 0.000 1.059 159 L CA -0.177 54.643 54.840 -0.033 0.000 0.816 159 L CB 0.094 42.139 42.059 -0.024 0.000 1.191 159 L HN 0.544 nan 8.230 nan 0.000 0.431 160 C N 2.299 121.574 119.300 -0.042 0.000 2.123 160 C HA 0.553 5.014 4.460 0.002 0.000 0.304 160 C C 0.351 175.313 174.990 -0.046 0.000 2.981 160 C CA -0.389 58.594 59.018 -0.058 0.000 1.895 160 C CB 1.592 29.293 27.740 -0.065 0.000 2.561 160 C HN 0.780 nan 8.230 nan 0.000 0.336 161 D N -1.377 118.990 120.400 -0.056 0.000 2.861 161 D HA 0.395 5.036 4.640 0.002 0.000 0.216 161 D C 0.124 176.401 176.300 -0.039 0.000 1.323 161 D CA -0.117 53.866 54.000 -0.027 0.000 0.917 161 D CB 1.583 42.398 40.800 0.025 0.000 1.582 161 D HN 0.522 nan 8.370 nan 0.000 0.576 162 A N 3.887 126.689 122.820 -0.030 0.000 2.015 162 A HA -0.074 4.247 4.320 0.002 0.000 0.219 162 A C 1.584 179.166 177.584 -0.004 0.000 1.163 162 A CA 0.876 52.900 52.037 -0.021 0.000 0.646 162 A CB -0.206 18.785 19.000 -0.014 0.000 0.806 162 A HN 0.579 nan 8.150 nan 0.000 0.448 163 M N -0.110 119.496 119.600 0.011 0.000 2.581 163 M HA 0.105 4.586 4.480 0.002 0.000 0.224 163 M C 1.601 177.936 176.300 0.058 0.000 1.171 163 M CA 0.144 55.472 55.300 0.047 0.000 0.993 163 M CB -0.651 31.987 32.600 0.063 0.000 1.685 163 M HN 0.268 nan 8.290 nan 0.000 0.479 164 V N 1.239 121.153 119.914 -0.000 0.000 2.490 164 V HA -0.210 3.911 4.120 0.002 0.000 0.250 164 V C 1.275 177.413 176.094 0.073 0.000 1.061 164 V CA 2.044 64.317 62.300 -0.044 0.000 1.064 164 V CB -0.095 31.550 31.823 -0.298 0.000 0.670 164 V HN 0.361 nan 8.190 nan 0.000 0.461 165 D N -0.581 119.860 120.400 0.068 0.000 2.339 165 D HA 0.096 4.737 4.640 0.002 0.000 0.217 165 D C 0.752 177.123 176.300 0.117 0.000 1.050 165 D CA 0.361 54.438 54.000 0.129 0.000 0.856 165 D CB 0.330 41.186 40.800 0.093 0.000 0.922 165 D HN 0.563 nan 8.370 nan 0.000 0.518 166 Q N 0.936 120.803 119.800 0.112 0.000 2.928 166 Q HA 0.211 4.552 4.340 0.002 0.000 0.353 166 Q C -2.433 173.649 176.000 0.137 0.000 0.870 166 Q CA -1.288 54.584 55.803 0.115 0.000 0.963 166 Q CB 2.076 30.875 28.738 0.103 0.000 1.419 166 Q HN 0.065 nan 8.270 nan 0.000 0.396 167 P HA 0.104 nan 4.420 nan 0.000 0.274 167 P C -0.200 177.200 177.300 0.167 0.000 1.246 167 P CA -0.384 62.820 63.100 0.173 0.000 0.795 167 P CB 0.896 32.718 31.700 0.204 0.000 1.006 168 C N 1.355 120.732 119.300 0.128 0.000 2.657 168 C HA 0.268 4.729 4.460 0.002 0.000 0.404 168 C C 1.127 176.268 174.990 0.252 0.000 1.291 168 C CA -0.304 58.792 59.018 0.131 0.000 2.218 168 C CB -0.741 26.910 27.740 -0.148 0.000 2.687 168 C HN 0.594 nan 8.230 nan 0.000 0.634 169 M N 3.146 122.901 119.600 0.258 0.000 2.252 169 M HA 0.397 4.878 4.480 0.002 0.000 0.348 169 M C 0.881 177.364 176.300 0.305 0.000 1.334 169 M CA 1.273 56.712 55.300 0.233 0.000 1.071 169 M CB -0.384 32.319 32.600 0.171 0.000 1.763 169 M HN 1.161 nan 8.290 nan 0.000 0.452 170 A N 4.066 127.002 122.820 0.193 0.000 3.028 170 A HA -0.212 4.109 4.320 0.002 0.000 0.248 170 A C 0.205 177.767 177.584 -0.036 0.000 1.316 170 A CA 1.172 53.251 52.037 0.070 0.000 1.003 170 A CB -2.716 16.289 19.000 0.007 0.000 1.148 170 A HN 0.785 nan 8.150 nan 0.000 0.828 171 F N 0.953 120.912 119.950 0.013 0.000 2.925 171 F HA 0.247 4.774 4.527 0.000 0.000 0.302 171 F C 1.896 177.740 175.800 0.074 0.000 1.189 171 F CA 0.652 58.653 58.000 0.002 0.000 1.346 171 F CB 0.277 39.272 39.000 -0.009 0.000 0.954 171 F HN 0.466 nan 8.300 nan 0.000 0.506 172 S N -0.398 115.387 115.700 0.140 0.000 2.370 172 S HA -0.204 4.267 4.470 0.002 0.000 0.226 172 S C 1.986 176.633 174.600 0.079 0.000 1.033 172 S CA 1.202 59.465 58.200 0.106 0.000 1.011 172 S CB -0.490 62.740 63.200 0.051 0.000 0.852 172 S HN 0.500 nan 8.310 nan 0.000 0.457 173 L N -0.369 120.878 121.223 0.039 0.000 2.056 173 L HA -0.014 4.327 4.340 0.002 0.000 0.207 173 L C 2.636 179.527 176.870 0.034 0.000 1.078 173 L CA 1.799 56.645 54.840 0.010 0.000 0.749 173 L CB -0.678 41.362 42.059 -0.032 0.000 0.901 173 L HN 0.407 nan 8.230 nan 0.000 0.433 174 Y N 0.858 121.139 120.300 -0.032 0.000 2.128 174 Y HA -0.353 4.197 4.550 0.001 0.000 0.284 174 Y C 2.501 178.463 175.900 0.104 0.000 1.154 174 Y CA 2.243 60.366 58.100 0.039 0.000 1.149 174 Y CB -0.435 38.102 38.460 0.129 0.000 0.976 174 Y HN 0.237 nan 8.280 nan 0.000 0.505 175 N N -0.241 118.538 118.700 0.132 0.000 2.188 175 N HA -0.198 4.543 4.740 0.002 0.000 0.184 175 N C 1.837 177.388 175.510 0.069 0.000 1.018 175 N CA 1.494 54.601 53.050 0.095 0.000 0.858 175 N CB -0.174 38.465 38.487 0.252 0.000 0.989 175 N HN 0.471 nan 8.380 nan 0.000 0.426 176 M N 0.213 119.832 119.600 0.032 0.000 2.159 176 M HA -0.080 4.401 4.480 0.002 0.000 0.263 176 M C 2.307 178.597 176.300 -0.016 0.000 1.063 176 M CA 1.668 56.971 55.300 0.004 0.000 1.110 176 M CB -0.433 32.156 32.600 -0.018 0.000 1.374 176 M HN 0.228 nan 8.290 nan 0.000 0.411 177 G N 0.431 109.181 108.800 -0.083 0.000 2.421 177 G HA2 -0.183 3.777 3.960 0.002 0.000 0.216 177 G HA3 -0.183 3.777 3.960 0.002 0.000 0.216 177 G C 1.635 176.447 174.900 -0.147 0.000 1.171 177 G CA 0.640 45.670 45.100 -0.116 0.000 0.775 177 G HN 0.223 nan 8.290 nan 0.000 0.543 178 K N 0.353 120.590 120.400 -0.272 0.000 2.063 178 K HA -0.092 4.229 4.320 0.002 0.000 0.208 178 K C 2.079 178.595 176.600 -0.139 0.000 1.048 178 K CA 1.039 57.178 56.287 -0.248 0.000 0.928 178 K CB -0.783 31.490 32.500 -0.379 0.000 0.713 178 K HN 0.440 nan 8.250 nan 0.000 0.442 179 H N 0.432 119.435 119.070 -0.111 0.000 2.319 179 H HA -0.075 4.482 4.556 0.002 0.000 0.299 179 H C 2.006 177.300 175.328 -0.058 0.000 1.092 179 H CA 1.608 57.618 56.048 -0.064 0.000 1.302 179 H CB 0.008 29.742 29.762 -0.047 0.000 1.373 179 H HN 0.231 nan 8.280 nan 0.000 0.497 180 A N 1.142 123.998 122.820 0.061 0.000 1.917 180 A HA -0.192 4.129 4.320 0.002 0.000 0.219 180 A C 2.504 180.082 177.584 -0.010 0.000 1.182 180 A CA 1.603 53.644 52.037 0.006 0.000 0.633 180 A CB -0.844 18.142 19.000 -0.023 0.000 0.819 180 A HN 0.296 nan 8.150 nan 0.000 0.448 181 L N -0.197 121.008 121.223 -0.030 0.000 2.046 181 L HA -0.109 4.232 4.340 0.002 0.000 0.208 181 L C 2.461 179.313 176.870 -0.031 0.000 1.077 181 L CA 1.772 56.592 54.840 -0.033 0.000 0.747 181 L CB -0.518 41.506 42.059 -0.059 0.000 0.896 181 L HN 0.182 nan 8.230 nan 0.000 0.432 182 V N -0.149 119.737 119.914 -0.047 0.000 2.287 182 V HA -0.255 3.866 4.120 0.002 0.000 0.248 182 V C 2.606 178.694 176.094 -0.011 0.000 1.053 182 V CA 1.899 64.174 62.300 -0.041 0.000 1.027 182 V CB -1.673 30.107 31.823 -0.072 0.000 0.646 182 V HN 0.611 nan 8.190 nan 0.000 0.447 183 G N -0.179 108.623 108.800 0.004 0.000 2.440 183 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 183 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 183 G C 1.576 176.486 174.900 0.017 0.000 1.154 183 G CA 1.235 46.342 45.100 0.013 0.000 0.767 183 G HN 0.429 nan 8.290 nan 0.000 0.552 184 L N 1.191 122.427 121.223 0.022 0.000 1.989 184 L HA -0.067 4.274 4.340 0.002 0.000 0.211 184 L C 2.934 179.826 176.870 0.037 0.000 1.071 184 L CA 2.852 57.723 54.840 0.052 0.000 0.749 184 L CB -1.269 40.831 42.059 0.069 0.000 0.890 184 L HN 0.230 nan 8.230 nan 0.000 0.431 185 T N -0.357 114.204 114.554 0.011 0.000 2.620 185 T HA -0.317 4.034 4.350 0.002 0.000 0.267 185 T C 1.806 176.508 174.700 0.004 0.000 1.044 185 T CA 2.236 64.334 62.100 -0.003 0.000 1.161 185 T CB -0.369 68.489 68.868 -0.017 0.000 0.862 185 T HN 0.535 nan 8.240 nan 0.000 0.438 186 Q N 0.373 120.177 119.800 0.007 0.000 2.046 186 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 186 Q C 2.838 178.850 176.000 0.020 0.000 0.975 186 Q CA 1.405 57.214 55.803 0.010 0.000 0.836 186 Q CB -0.190 28.553 28.738 0.009 0.000 0.896 186 Q HN 0.395 nan 8.270 nan 0.000 0.428 187 S N 0.726 116.445 115.700 0.031 0.000 2.368 187 S HA -0.112 4.359 4.470 0.002 0.000 0.224 187 S C 2.033 176.667 174.600 0.057 0.000 1.029 187 S CA 0.989 59.216 58.200 0.045 0.000 0.988 187 S CB -0.198 63.035 63.200 0.055 0.000 0.838 187 S HN 0.475 nan 8.310 nan 0.000 0.462 188 A N 1.563 124.418 122.820 0.058 0.000 1.897 188 A HA 0.223 4.544 4.320 0.002 0.000 0.215 188 A C 2.348 179.959 177.584 0.045 0.000 1.181 188 A CA 1.504 53.575 52.037 0.056 0.000 0.620 188 A CB -1.088 17.937 19.000 0.043 0.000 0.821 188 A HN 0.485 nan 8.150 nan 0.000 0.443 189 A N -0.079 122.756 122.820 0.025 0.000 1.873 189 A HA -0.150 4.171 4.320 0.002 0.000 0.218 189 A C 2.172 179.768 177.584 0.020 0.000 1.193 189 A CA 1.935 53.980 52.037 0.014 0.000 0.629 189 A CB -0.789 18.208 19.000 -0.004 0.000 0.826 189 A HN 0.786 nan 8.150 nan 0.000 0.447 190 L N -0.292 120.945 121.223 0.022 0.000 2.012 190 L HA -0.175 4.166 4.340 0.002 0.000 0.210 190 L C 2.331 179.227 176.870 0.044 0.000 1.073 190 L CA 2.824 57.677 54.840 0.022 0.000 0.748 190 L CB -0.550 41.522 42.059 0.022 0.000 0.891 190 L HN 0.598 nan 8.230 nan 0.000 0.431 191 E N -0.867 119.376 120.200 0.071 0.000 2.112 191 E HA -0.130 4.221 4.350 0.002 0.000 0.190 191 E C 2.024 178.738 176.600 0.191 0.000 0.979 191 E CA 0.906 57.373 56.400 0.112 0.000 0.814 191 E CB -0.065 29.702 29.700 0.111 0.000 0.762 191 E HN 0.583 nan 8.360 nan 0.000 0.460 192 L N 0.083 121.411 121.223 0.175 0.000 2.592 192 L HA 0.189 4.530 4.340 0.002 0.000 0.227 192 L C 2.259 179.266 176.870 0.227 0.000 1.127 192 L CA 0.169 55.176 54.840 0.277 0.000 0.884 192 L CB -0.023 42.138 42.059 0.170 0.000 1.065 192 L HN 0.138 nan 8.230 nan 0.000 0.457 193 A N 1.521 124.405 122.820 0.108 0.000 1.883 193 A HA -0.125 4.196 4.320 0.002 0.000 0.217 193 A C -0.135 177.451 177.584 0.003 0.000 1.186 193 A CA 1.580 53.639 52.037 0.037 0.000 0.624 193 A CB -1.680 17.314 19.000 -0.011 0.000 0.822 193 A HN 0.287 nan 8.150 nan 0.000 0.444 194 P HA -0.072 nan 4.420 nan 0.000 0.231 194 P C 0.025 177.133 177.300 -0.320 0.000 1.158 194 P CA 0.879 63.847 63.100 -0.220 0.000 0.763 194 P CB -0.179 31.314 31.700 -0.346 0.000 0.805 195 Y N -2.018 118.289 120.300 0.012 0.000 2.507 195 Y HA 0.389 4.940 4.550 0.001 0.000 0.254 195 Y C 1.853 177.767 175.900 0.023 0.000 1.171 195 Y CA 0.178 58.287 58.100 0.015 0.000 1.238 195 Y CB -0.108 38.363 38.460 0.019 0.000 1.148 195 Y HN -0.028 nan 8.280 nan 0.000 0.525 196 G N 1.118 109.993 108.800 0.125 0.000 2.162 196 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 196 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 196 G C 0.009 174.975 174.900 0.110 0.000 0.976 196 G CA 0.130 45.284 45.100 0.090 0.000 0.655 196 G HN 0.336 nan 8.290 nan 0.000 0.533 197 I N 1.094 121.755 120.570 0.151 0.000 2.315 197 I HA 0.412 4.583 4.170 0.002 0.000 0.291 197 I C 0.891 177.064 176.117 0.093 0.000 1.006 197 I CA -0.681 60.715 61.300 0.159 0.000 1.265 197 I CB 0.978 39.118 38.000 0.233 0.000 1.387 197 I HN 0.005 nan 8.210 nan 0.000 0.475 198 R N 5.028 125.560 120.500 0.054 0.000 2.428 198 R HA 0.737 5.078 4.340 0.002 0.000 0.294 198 R C -1.143 175.147 176.300 -0.016 0.000 1.000 198 R CA -0.784 55.319 56.100 0.004 0.000 0.960 198 R CB 2.055 32.343 30.300 -0.020 0.000 1.076 198 R HN 0.346 nan 8.270 nan 0.000 0.475 199 V N 3.136 123.034 119.914 -0.027 0.000 2.577 199 V HA 0.443 4.563 4.120 0.002 0.000 0.303 199 V C -0.460 175.610 176.094 -0.040 0.000 1.042 199 V CA -0.882 61.392 62.300 -0.043 0.000 0.872 199 V CB 1.725 33.531 31.823 -0.029 0.000 0.998 199 V HN 0.822 nan 8.190 nan 0.000 0.423 200 N N 1.739 120.410 118.700 -0.048 0.000 3.204 200 N HA 0.739 5.480 4.740 0.002 0.000 0.285 200 N C -0.508 174.981 175.510 -0.033 0.000 1.536 200 N CA -0.353 52.677 53.050 -0.032 0.000 0.832 200 N CB 2.678 41.149 38.487 -0.027 0.000 1.645 200 N HN 0.855 nan 8.380 nan 0.000 0.586 201 G N -0.506 108.283 108.800 -0.018 0.000 2.619 201 G HA2 0.618 4.579 3.960 0.002 0.000 0.296 201 G HA3 0.618 4.579 3.960 0.002 0.000 0.296 201 G C -1.579 173.317 174.900 -0.007 0.000 1.334 201 G CA -0.306 44.781 45.100 -0.021 0.000 0.934 201 G HN 0.238 nan 8.290 nan 0.000 0.476 202 V N 0.411 120.316 119.914 -0.015 0.000 2.525 202 V HA 0.688 4.809 4.120 0.002 0.000 0.299 202 V C 0.000 176.082 176.094 -0.021 0.000 1.034 202 V CA -0.672 61.624 62.300 -0.007 0.000 0.863 202 V CB 1.625 33.445 31.823 -0.004 0.000 0.999 202 V HN 1.225 nan 8.190 nan 0.000 0.423 203 A N 7.176 129.983 122.820 -0.021 0.000 2.644 203 A HA 0.812 5.133 4.320 0.002 0.000 0.343 203 A C -2.714 174.852 177.584 -0.032 0.000 1.324 203 A CA -1.602 50.416 52.037 -0.030 0.000 0.846 203 A CB 0.411 19.392 19.000 -0.032 0.000 1.128 203 A HN 0.586 nan 8.150 nan 0.000 0.484 204 P HA 0.229 nan 4.420 nan 0.000 0.270 204 P C 1.001 178.266 177.300 -0.058 0.000 1.223 204 P CA 0.394 63.463 63.100 -0.052 0.000 0.785 204 P CB 1.142 32.800 31.700 -0.070 0.000 0.923 205 G N 0.191 108.956 108.800 -0.059 0.000 2.606 205 G HA2 0.172 4.133 3.960 0.002 0.000 0.213 205 G HA3 0.172 4.133 3.960 0.002 0.000 0.213 205 G C -0.516 174.311 174.900 -0.121 0.000 2.020 205 G CA 0.012 45.076 45.100 -0.059 0.000 0.814 205 G HN 0.426 nan 8.290 nan 0.000 0.685 206 V N 1.444 121.300 119.914 -0.095 0.000 2.333 206 V HA 0.539 4.660 4.120 0.002 0.000 0.274 206 V C 0.377 176.405 176.094 -0.109 0.000 1.028 206 V CA -0.131 62.079 62.300 -0.150 0.000 0.851 206 V CB 0.783 32.552 31.823 -0.090 0.000 1.000 206 V HN 0.541 nan 8.190 nan 0.000 0.456 207 S N 4.832 120.448 115.700 -0.141 0.000 3.124 207 S HA 0.576 5.047 4.470 0.002 0.000 0.234 207 S C 0.071 174.604 174.600 -0.112 0.000 1.045 207 S CA -0.669 57.469 58.200 -0.103 0.000 1.200 207 S CB 0.436 63.580 63.200 -0.094 0.000 1.186 207 S HN 0.508 nan 8.310 nan 0.000 0.617 208 L N 2.293 123.458 121.223 -0.098 0.000 2.584 208 L HA 0.137 4.478 4.340 0.002 0.000 0.272 208 L C -0.531 176.269 176.870 -0.116 0.000 1.195 208 L CA 0.045 54.833 54.840 -0.085 0.000 0.920 208 L CB -0.222 41.797 42.059 -0.066 0.000 1.173 208 L HN 0.460 nan 8.230 nan 0.000 0.489 209 L N 5.815 126.981 121.223 -0.094 0.000 2.375 209 L HA 0.392 4.733 4.340 0.002 0.000 0.271 209 L C -1.815 175.010 176.870 -0.074 0.000 1.107 209 L CA -1.916 52.858 54.840 -0.110 0.000 0.806 209 L CB 0.798 42.811 42.059 -0.076 0.000 1.146 209 L HN 0.417 nan 8.230 nan 0.000 0.447 210 P HA 0.018 nan 4.420 nan 0.000 0.269 210 P C 0.815 178.117 177.300 0.004 0.000 1.215 210 P CA -0.453 62.634 63.100 -0.022 0.000 0.780 210 P CB 0.608 32.322 31.700 0.023 0.000 0.898 211 V N 1.552 121.474 119.914 0.014 0.000 2.332 211 V HA -0.289 3.832 4.120 0.002 0.000 0.248 211 V C 2.292 178.401 176.094 0.025 0.000 1.055 211 V CA 2.582 64.892 62.300 0.016 0.000 1.038 211 V CB -1.839 29.994 31.823 0.017 0.000 0.651 211 V HN 0.686 nan 8.190 nan 0.000 0.450 212 A N -0.607 122.236 122.820 0.039 0.000 1.929 212 A HA 0.003 4.323 4.320 0.002 0.000 0.216 212 A C 1.556 179.170 177.584 0.050 0.000 1.176 212 A CA 0.725 52.789 52.037 0.044 0.000 0.628 212 A CB -0.353 18.680 19.000 0.056 0.000 0.816 212 A HN 0.518 nan 8.150 nan 0.000 0.444 213 M N 1.278 120.912 119.600 0.058 0.000 2.261 213 M HA 0.210 4.691 4.480 0.002 0.000 0.350 213 M C 0.806 177.142 176.300 0.059 0.000 1.343 213 M CA 0.234 55.575 55.300 0.068 0.000 1.003 213 M CB 0.142 32.779 32.600 0.062 0.000 1.848 213 M HN 0.357 nan 8.290 nan 0.000 0.456 214 G N 3.338 112.178 108.800 0.067 0.000 2.699 214 G HA2 -0.012 3.949 3.960 0.002 0.000 0.246 214 G HA3 -0.012 3.949 3.960 0.002 0.000 0.246 214 G C 0.180 175.115 174.900 0.059 0.000 1.219 214 G CA -0.413 44.721 45.100 0.056 0.000 0.866 214 G HN 0.914 nan 8.290 nan 0.000 0.572 215 E N -0.646 119.582 120.200 0.047 0.000 2.385 215 E HA 0.055 4.406 4.350 0.002 0.000 0.194 215 E C 2.215 178.845 176.600 0.050 0.000 1.013 215 E CA 0.544 56.971 56.400 0.045 0.000 0.866 215 E CB 0.259 29.978 29.700 0.031 0.000 0.832 215 E HN 0.573 nan 8.360 nan 0.000 0.500 216 E N 0.071 120.301 120.200 0.049 0.000 2.170 216 E HA -0.034 4.317 4.350 0.002 0.000 0.191 216 E C 1.568 178.205 176.600 0.063 0.000 0.981 216 E CA 0.556 56.982 56.400 0.044 0.000 0.830 216 E CB 0.063 29.780 29.700 0.029 0.000 0.775 216 E HN 0.252 nan 8.360 nan 0.000 0.470 217 E N 0.716 120.973 120.200 0.095 0.000 2.110 217 E HA -0.192 4.159 4.350 0.002 0.000 0.193 217 E C 1.724 178.486 176.600 0.271 0.000 0.988 217 E CA 0.974 57.475 56.400 0.168 0.000 0.804 217 E CB 0.050 29.868 29.700 0.197 0.000 0.745 217 E HN 0.176 nan 8.360 nan 0.000 0.458 218 K N 0.494 121.006 120.400 0.187 0.000 2.025 218 K HA -0.124 4.197 4.320 0.002 0.000 0.207 218 K C 1.700 178.399 176.600 0.164 0.000 1.049 218 K CA 1.243 57.635 56.287 0.175 0.000 0.933 218 K CB 0.018 32.570 32.500 0.088 0.000 0.714 218 K HN 0.012 nan 8.250 nan 0.000 0.438 219 D N 0.707 121.168 120.400 0.101 0.000 2.264 219 D HA -0.109 4.532 4.640 0.002 0.000 0.208 219 D C 1.638 177.966 176.300 0.048 0.000 0.966 219 D CA 0.874 54.913 54.000 0.066 0.000 0.864 219 D CB 0.107 40.929 40.800 0.037 0.000 0.933 219 D HN 0.135 nan 8.370 nan 0.000 0.499 220 K N -0.575 119.849 120.400 0.041 0.000 2.062 220 K HA -0.111 4.210 4.320 0.002 0.000 0.205 220 K C 1.910 178.436 176.600 -0.123 0.000 1.051 220 K CA 0.740 56.982 56.287 -0.074 0.000 0.941 220 K CB -0.054 32.363 32.500 -0.138 0.000 0.719 220 K HN 0.143 nan 8.250 nan 0.000 0.440 221 W N 1.155 122.447 121.300 -0.013 0.000 2.418 221 W HA 0.000 4.660 4.660 0.000 0.000 0.292 221 W C 2.288 178.793 176.519 -0.024 0.000 1.213 221 W CA 0.569 57.901 57.345 -0.020 0.000 1.283 221 W CB 0.085 29.530 29.460 -0.025 0.000 1.119 221 W HN 0.034 nan 8.180 nan 0.000 0.542 222 R N 0.128 120.747 120.500 0.198 0.000 2.075 222 R HA -0.068 4.273 4.340 0.002 0.000 0.232 222 R C 2.068 178.402 176.300 0.056 0.000 1.126 222 R CA 1.090 57.254 56.100 0.107 0.000 0.963 222 R CB -0.521 29.824 30.300 0.075 0.000 0.858 222 R HN 0.187 nan 8.270 nan 0.000 0.435 223 R N 0.861 121.377 120.500 0.027 0.000 2.159 223 R HA -0.115 4.226 4.340 0.002 0.000 0.237 223 R C 1.895 178.183 176.300 -0.019 0.000 1.131 223 R CA 1.258 57.355 56.100 -0.006 0.000 0.982 223 R CB 0.004 30.288 30.300 -0.028 0.000 0.868 223 R HN 0.191 nan 8.270 nan 0.000 0.453 224 K N 0.003 120.393 120.400 -0.017 0.000 2.296 224 K HA 0.042 4.362 4.320 0.002 0.000 0.200 224 K C 0.246 176.847 176.600 0.002 0.000 1.048 224 K CA 0.328 56.596 56.287 -0.032 0.000 0.966 224 K CB 0.430 32.902 32.500 -0.048 0.000 0.754 224 K HN -0.067 nan 8.250 nan 0.000 0.466 225 V N 3.582 123.514 119.914 0.031 0.000 2.421 225 V HA 0.014 4.135 4.120 0.002 0.000 0.271 225 V C -1.700 174.398 176.094 0.006 0.000 1.031 225 V CA -0.994 61.324 62.300 0.028 0.000 1.032 225 V CB 0.784 32.630 31.823 0.038 0.000 1.009 225 V HN 0.051 nan 8.190 nan 0.000 0.477 226 P HA -0.108 nan 4.420 nan 0.000 0.215 226 P C 0.559 177.857 177.300 -0.005 0.000 1.153 226 P CA 0.690 63.784 63.100 -0.009 0.000 0.853 226 P CB 0.213 31.906 31.700 -0.011 0.000 0.788 227 L N -0.483 120.739 121.223 -0.002 0.000 2.358 227 L HA 0.501 4.842 4.340 0.002 0.000 0.274 227 L C 1.014 177.884 176.870 -0.001 0.000 1.136 227 L CA 0.391 55.229 54.840 -0.003 0.000 0.970 227 L CB -0.944 41.112 42.059 -0.005 0.000 1.314 227 L HN 0.287 nan 8.230 nan 0.000 0.427 228 G N 2.785 111.584 108.800 -0.001 0.000 2.176 228 G HA2 -0.317 3.644 3.960 0.002 0.000 0.232 228 G HA3 -0.317 3.644 3.960 0.002 0.000 0.232 228 G C 0.684 175.586 174.900 0.003 0.000 0.986 228 G CA -0.004 45.096 45.100 -0.000 0.000 0.643 228 G HN 0.590 nan 8.290 nan 0.000 0.522 229 R N -0.947 119.556 120.500 0.005 0.000 3.516 229 R HA -0.202 4.139 4.340 0.002 0.000 0.271 229 R C 0.749 177.059 176.300 0.018 0.000 1.098 229 R CA 2.103 58.209 56.100 0.010 0.000 0.732 229 R CB -1.639 28.664 30.300 0.005 0.000 1.152 229 R HN 1.238 nan 8.270 nan 0.000 0.455 230 R N -0.885 119.625 120.500 0.018 0.000 2.799 230 R HA 0.440 4.781 4.340 0.002 0.000 0.270 230 R C -0.645 175.664 176.300 0.016 0.000 1.010 230 R CA -1.159 54.952 56.100 0.017 0.000 0.916 230 R CB 1.232 31.537 30.300 0.008 0.000 1.228 230 R HN 0.075 nan 8.270 nan 0.000 0.469 231 E N 1.762 121.968 120.200 0.010 0.000 2.349 231 E HA 0.335 4.685 4.350 0.002 0.000 0.262 231 E C -0.571 176.020 176.600 -0.016 0.000 1.088 231 E CA -0.524 55.872 56.400 -0.007 0.000 0.899 231 E CB 1.131 30.818 29.700 -0.022 0.000 1.044 231 E HN 0.658 nan 8.360 nan 0.000 0.420 232 A N 2.183 124.987 122.820 -0.027 0.000 2.488 232 A HA 0.224 4.545 4.320 0.002 0.000 0.249 232 A C 0.606 178.172 177.584 -0.030 0.000 1.083 232 A CA 0.096 52.117 52.037 -0.027 0.000 0.768 232 A CB -0.157 18.824 19.000 -0.032 0.000 1.017 232 A HN 0.724 nan 8.150 nan 0.000 0.496 233 S N 2.204 117.891 115.700 -0.022 0.000 2.576 233 S HA 0.340 4.811 4.470 0.002 0.000 0.272 233 S C 1.335 175.921 174.600 -0.024 0.000 1.352 233 S CA -0.071 58.116 58.200 -0.021 0.000 1.021 233 S CB 0.896 64.088 63.200 -0.014 0.000 0.887 233 S HN 1.665 nan 8.310 nan 0.000 0.542 234 A N 1.757 124.563 122.820 -0.023 0.000 1.940 234 A HA -0.074 4.247 4.320 0.002 0.000 0.219 234 A C 1.985 179.560 177.584 -0.015 0.000 1.176 234 A CA 1.822 53.846 52.037 -0.023 0.000 0.631 234 A CB -1.042 17.946 19.000 -0.020 0.000 0.814 234 A HN 0.914 nan 8.150 nan 0.000 0.446 235 E N -0.091 120.102 120.200 -0.011 0.000 2.152 235 E HA -0.134 4.217 4.350 0.002 0.000 0.192 235 E C 2.157 178.755 176.600 -0.004 0.000 0.983 235 E CA 1.244 57.641 56.400 -0.004 0.000 0.818 235 E CB -0.285 29.414 29.700 -0.001 0.000 0.758 235 E HN 0.754 nan 8.360 nan 0.000 0.467 236 Q N -0.025 119.770 119.800 -0.009 0.000 2.084 236 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 236 Q C 1.896 177.891 176.000 -0.009 0.000 0.978 236 Q CA 0.943 56.740 55.803 -0.009 0.000 0.844 236 Q CB -0.070 28.660 28.738 -0.014 0.000 0.898 236 Q HN 0.276 nan 8.270 nan 0.000 0.426 237 I N 0.694 121.256 120.570 -0.014 0.000 2.179 237 I HA -0.226 3.945 4.170 0.002 0.000 0.242 237 I C 2.377 178.491 176.117 -0.005 0.000 1.088 237 I CA 1.376 62.667 61.300 -0.014 0.000 1.357 237 I CB -1.673 36.312 38.000 -0.025 0.000 1.051 237 I HN 0.125 nan 8.210 nan 0.000 0.409 238 A N 0.769 123.586 122.820 -0.005 0.000 1.908 238 A HA -0.236 4.085 4.320 0.002 0.000 0.218 238 A C 1.992 179.585 177.584 0.015 0.000 1.181 238 A CA 1.978 54.014 52.037 -0.001 0.000 0.627 238 A CB -0.724 18.275 19.000 -0.002 0.000 0.818 238 A HN 0.379 nan 8.150 nan 0.000 0.445 239 D N 0.135 120.547 120.400 0.020 0.000 2.170 239 D HA -0.195 4.446 4.640 0.002 0.000 0.193 239 D C 2.159 178.504 176.300 0.074 0.000 1.004 239 D CA 1.813 55.836 54.000 0.039 0.000 0.860 239 D CB -0.406 40.407 40.800 0.021 0.000 0.931 239 D HN 0.482 nan 8.370 nan 0.000 0.448 240 A N 0.462 123.319 122.820 0.062 0.000 1.897 240 A HA -0.080 4.241 4.320 0.002 0.000 0.215 240 A C 2.590 180.248 177.584 0.122 0.000 1.181 240 A CA 0.982 53.083 52.037 0.107 0.000 0.620 240 A CB -0.647 18.388 19.000 0.059 0.000 0.821 240 A HN 0.137 nan 8.150 nan 0.000 0.443 241 V N 0.655 120.599 119.914 0.050 0.000 2.282 241 V HA -0.284 3.837 4.120 0.002 0.000 0.249 241 V C 2.420 178.518 176.094 0.007 0.000 1.057 241 V CA 1.954 64.259 62.300 0.008 0.000 1.032 241 V CB -0.722 31.084 31.823 -0.028 0.000 0.645 241 V HN 0.506 nan 8.190 nan 0.000 0.447 242 I N -0.562 120.028 120.570 0.034 0.000 2.226 242 I HA -0.206 3.965 4.170 0.002 0.000 0.245 242 I C 2.285 178.451 176.117 0.082 0.000 1.100 242 I CA 1.522 62.847 61.300 0.040 0.000 1.374 242 I CB -1.308 36.727 38.000 0.058 0.000 1.057 242 I HN 0.387 nan 8.210 nan 0.000 0.413 243 F N 1.723 121.675 119.950 0.002 0.000 2.095 243 F HA -0.220 4.307 4.527 0.001 0.000 0.298 243 F C 2.333 178.141 175.800 0.014 0.000 1.104 243 F CA 1.672 59.679 58.000 0.011 0.000 1.232 243 F CB -0.614 38.391 39.000 0.007 0.000 0.987 243 F HN -0.042 nan 8.300 nan 0.000 0.475 244 L N 0.124 121.228 121.223 -0.199 0.000 2.127 244 L HA -0.182 4.159 4.340 0.002 0.000 0.211 244 L C 2.443 179.176 176.870 -0.228 0.000 1.089 244 L CA 1.372 56.043 54.840 -0.281 0.000 0.757 244 L CB -0.768 41.246 42.059 -0.075 0.000 0.899 244 L HN 0.326 nan 8.230 nan 0.000 0.434 245 V N -3.937 115.893 119.914 -0.140 0.000 3.235 245 V HA 0.080 4.201 4.120 0.002 0.000 0.259 245 V C 1.456 177.534 176.094 -0.026 0.000 1.133 245 V CA 0.255 62.512 62.300 -0.071 0.000 1.128 245 V CB -0.487 31.293 31.823 -0.071 0.000 0.757 245 V HN 0.398 nan 8.190 nan 0.000 0.469 246 S N 1.016 116.667 115.700 -0.081 0.000 2.596 246 S HA 0.439 4.910 4.470 0.002 0.000 0.260 246 S C 1.379 175.932 174.600 -0.078 0.000 1.336 246 S CA 0.268 58.442 58.200 -0.044 0.000 0.993 246 S CB 0.888 64.070 63.200 -0.030 0.000 0.923 246 S HN 0.716 nan 8.310 nan 0.000 0.567 247 G N 0.035 108.818 108.800 -0.029 0.000 2.776 247 G HA2 0.048 4.009 3.960 0.002 0.000 0.209 247 G HA3 0.048 4.009 3.960 0.002 0.000 0.209 247 G C 0.935 175.821 174.900 -0.023 0.000 1.145 247 G CA 0.139 45.226 45.100 -0.021 0.000 0.791 247 G HN 0.673 nan 8.290 nan 0.000 0.530 248 S N -0.096 115.577 115.700 -0.046 0.000 2.593 248 S HA 0.344 4.815 4.470 0.002 0.000 0.217 248 S C 1.684 176.217 174.600 -0.111 0.000 0.966 248 S CA 0.392 58.598 58.200 0.011 0.000 0.914 248 S CB 0.420 63.725 63.200 0.175 0.000 0.776 248 S HN 0.490 nan 8.310 nan 0.000 0.523 249 A N 0.438 123.087 122.820 -0.285 0.000 2.606 249 A HA 0.303 4.624 4.320 0.002 0.000 0.290 249 A C 1.370 178.890 177.584 -0.106 0.000 1.174 249 A CA -0.347 51.493 52.037 -0.329 0.000 0.958 249 A CB 0.119 18.697 19.000 -0.704 0.000 1.194 249 A HN 0.193 nan 8.150 nan 0.000 0.526 250 Q N -1.284 118.505 119.800 -0.018 0.000 2.364 250 Q HA -0.141 4.200 4.340 0.002 0.000 0.209 250 Q C 0.656 176.719 176.000 0.105 0.000 0.977 250 Q CA 1.268 57.093 55.803 0.035 0.000 0.885 250 Q CB -0.104 28.667 28.738 0.055 0.000 0.941 250 Q HN 0.853 nan 8.270 nan 0.000 0.464 251 Y N -0.142 120.147 120.300 -0.019 0.000 2.467 251 Y HA 0.250 4.801 4.550 0.001 0.000 0.250 251 Y C 0.450 176.352 175.900 0.002 0.000 1.155 251 Y CA -0.417 57.683 58.100 -0.000 0.000 1.249 251 Y CB 0.729 39.197 38.460 0.012 0.000 1.146 251 Y HN -0.113 nan 8.280 nan 0.000 0.524 252 I N 1.064 121.655 120.570 0.035 0.000 2.352 252 I HA 0.228 4.399 4.170 0.002 0.000 0.290 252 I C 0.173 176.256 176.117 -0.057 0.000 1.036 252 I CA 0.180 61.480 61.300 -0.001 0.000 1.336 252 I CB 0.966 38.978 38.000 0.021 0.000 1.407 252 I HN -0.053 nan 8.210 nan 0.000 0.497 253 T N 3.557 118.070 114.554 -0.069 0.000 2.932 253 T HA 0.502 4.853 4.350 0.002 0.000 0.318 253 T C 0.330 175.005 174.700 -0.042 0.000 1.265 253 T CA 0.240 62.304 62.100 -0.060 0.000 1.036 253 T CB 1.434 70.256 68.868 -0.076 0.000 1.209 253 T HN 0.962 nan 8.240 nan 0.000 0.484 254 G N 2.427 111.211 108.800 -0.026 0.000 2.225 254 G HA2 -0.202 3.758 3.960 0.002 0.000 0.267 254 G HA3 -0.202 3.758 3.960 0.002 0.000 0.267 254 G C 0.018 174.915 174.900 -0.005 0.000 1.024 254 G CA 0.544 45.635 45.100 -0.015 0.000 0.784 254 G HN 0.970 nan 8.290 nan 0.000 0.507 255 S N -0.392 115.309 115.700 0.001 0.000 2.451 255 S HA 0.703 5.174 4.470 0.002 0.000 0.301 255 S C 0.208 174.816 174.600 0.014 0.000 1.116 255 S CA -0.560 57.650 58.200 0.017 0.000 1.093 255 S CB 1.708 64.933 63.200 0.040 0.000 1.017 255 S HN 0.361 nan 8.310 nan 0.000 0.482 256 I N 3.488 124.064 120.570 0.010 0.000 2.330 256 I HA 0.372 4.543 4.170 0.002 0.000 0.289 256 I C -0.545 175.580 176.117 0.014 0.000 1.001 256 I CA -0.430 60.872 61.300 0.003 0.000 1.193 256 I CB 0.961 38.952 38.000 -0.016 0.000 1.345 256 I HN 0.459 nan 8.210 nan 0.000 0.461 257 I N 6.977 127.562 120.570 0.024 0.000 2.312 257 I HA 0.198 4.369 4.170 0.002 0.000 0.291 257 I C 0.294 176.415 176.117 0.008 0.000 1.031 257 I CA -0.616 60.700 61.300 0.028 0.000 1.293 257 I CB 0.549 38.584 38.000 0.058 0.000 1.403 257 I HN 0.470 nan 8.210 nan 0.000 0.484 258 K N 5.135 125.535 120.400 -0.000 0.000 2.350 258 K HA 0.288 4.609 4.320 0.002 0.000 0.279 258 K C -0.550 176.043 176.600 -0.010 0.000 1.027 258 K CA -0.142 56.140 56.287 -0.008 0.000 0.969 258 K CB 1.155 33.651 32.500 -0.007 0.000 0.954 258 K HN 0.361 nan 8.250 nan 0.000 0.474 259 V N 4.146 124.051 119.914 -0.014 0.000 2.313 259 V HA 0.050 4.171 4.120 0.002 0.000 0.262 259 V C -0.323 175.759 176.094 -0.020 0.000 1.011 259 V CA -0.467 61.823 62.300 -0.017 0.000 0.858 259 V CB 0.419 32.231 31.823 -0.017 0.000 1.104 259 V HN 0.912 nan 8.190 nan 0.000 0.456 260 D N 1.441 121.833 120.400 -0.014 0.000 2.556 260 D HA 0.139 4.780 4.640 0.002 0.000 0.237 260 D C 1.329 177.628 176.300 -0.001 0.000 1.296 260 D CA 0.344 54.338 54.000 -0.010 0.000 0.807 260 D CB 0.676 41.473 40.800 -0.005 0.000 1.084 260 D HN 0.577 nan 8.370 nan 0.000 0.510 261 G N 0.701 109.498 108.800 -0.005 0.000 2.321 261 G HA2 -0.106 3.855 3.960 0.002 0.000 0.287 261 G HA3 -0.106 3.855 3.960 0.002 0.000 0.287 261 G C 1.290 176.191 174.900 0.002 0.000 1.018 261 G CA 0.817 45.916 45.100 -0.002 0.000 0.855 261 G HN 1.436 nan 8.290 nan 0.000 0.507 262 G N -1.746 107.055 108.800 0.002 0.000 2.162 262 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 262 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 262 G C 1.198 176.105 174.900 0.011 0.000 0.976 262 G CA 1.089 46.192 45.100 0.004 0.000 0.655 262 G HN 1.656 nan 8.290 nan 0.000 0.533 263 L N 1.918 123.154 121.223 0.020 0.000 2.079 263 L HA 0.003 4.344 4.340 0.002 0.000 0.210 263 L C 2.815 179.710 176.870 0.042 0.000 1.081 263 L CA 3.253 58.117 54.840 0.039 0.000 0.752 263 L CB -0.413 41.685 42.059 0.066 0.000 0.896 263 L HN 0.738 nan 8.230 nan 0.000 0.433 264 S N -1.572 114.149 115.700 0.035 0.000 2.515 264 S HA -0.037 4.434 4.470 0.002 0.000 0.231 264 S C 1.726 176.347 174.600 0.034 0.000 0.987 264 S CA 0.781 59.005 58.200 0.040 0.000 0.936 264 S CB -0.687 62.531 63.200 0.030 0.000 0.766 264 S HN 0.533 nan 8.310 nan 0.000 0.528 265 L N 1.315 122.552 121.223 0.024 0.000 2.558 265 L HA 0.237 4.578 4.340 0.002 0.000 0.225 265 L C 0.067 176.944 176.870 0.011 0.000 1.128 265 L CA -0.125 54.728 54.840 0.023 0.000 0.868 265 L CB -0.224 41.845 42.059 0.016 0.000 1.006 265 L HN 0.163 nan 8.230 nan 0.000 0.454 266 V N 0.930 120.835 119.914 -0.015 0.000 2.455 266 V HA 0.025 4.146 4.120 0.002 0.000 0.273 266 V C 0.304 176.352 176.094 -0.076 0.000 1.045 266 V CA -0.740 61.505 62.300 -0.092 0.000 0.976 266 V CB -0.016 31.740 31.823 -0.111 0.000 0.993 266 V HN 0.378 nan 8.190 nan 0.000 0.475 267 H N 3.660 122.734 119.070 0.006 0.000 2.671 267 H HA 0.657 5.214 4.556 0.002 0.000 0.372 267 H C 0.499 175.825 175.328 -0.004 0.000 1.227 267 H CA 0.036 56.087 56.048 0.005 0.000 1.426 267 H CB 0.331 30.095 29.762 0.004 0.000 1.480 267 H HN 0.756 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.953 122.820 0.221 0.000 2.254 268 A HA 0.000 4.321 4.320 0.002 0.000 0.244 268 A CA 0.000 52.110 52.037 0.121 0.000 0.836 268 A CB 0.000 19.055 19.000 0.092 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486