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 2j4r_1_A DATA FIRST_RESID 7 DATA SEQUENCE PIMRVASIDI GSNSVRLTIA QIKDGKLSII LERGRITSLG TKVKETGRLQ DATA SEQUENCE EDRIEETIQV LKEYKKLIDE FKVERVKAVA TEAIRRAKNA EEFLERVKRE DATA SEQUENCE VGLVVEVITP EQEGRYAYLA VAYSLKPEGE VCVVDQGGGS TEYVFGKGYK DATA SEQUENCE VREVISLPIG IVNLTETFFK QDPPTEEEVK RFFEFLEKEL SKVKKPVDTI DATA SEQUENCE VGLGGTITTL AALEYNVYPY DPQKVHGKVL TYGQIKKWFD TFKEIPSEER DATA SEQUENCE SKRFRQVEDR RAKVILAGIG IFLKTLEIFE KDCLIVSDWG LREGVLVSEV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.307 177.300 0.011 0.000 1.155 7 P CA 0.000 63.106 63.100 0.011 0.000 0.800 7 P CB 0.000 31.707 31.700 0.012 0.000 0.726 8 I N -0.278 120.299 120.570 0.012 0.000 2.668 8 I HA 0.339 4.512 4.170 0.004 0.000 0.285 8 I C 0.267 176.390 176.117 0.009 0.000 1.168 8 I CA 0.145 61.453 61.300 0.012 0.000 1.424 8 I CB 0.201 38.210 38.000 0.014 0.000 1.377 8 I HN 0.037 nan 8.210 nan 0.000 0.560 9 M N 7.300 126.902 119.600 0.003 0.000 2.227 9 M HA 0.547 5.030 4.480 0.004 0.000 0.335 9 M C -0.947 175.346 176.300 -0.012 0.000 1.053 9 M CA -0.450 54.848 55.300 -0.003 0.000 0.973 9 M CB 0.860 33.455 32.600 -0.008 0.000 1.623 9 M HN 0.714 nan 8.290 nan 0.000 0.434 10 R N 3.500 123.994 120.500 -0.009 0.000 2.532 10 R HA 0.774 5.116 4.340 0.004 0.000 0.295 10 R C -0.773 175.506 176.300 -0.034 0.000 0.968 10 R CA -0.867 55.219 56.100 -0.023 0.000 0.916 10 R CB 1.944 32.242 30.300 -0.003 0.000 1.124 10 R HN 0.661 nan 8.270 nan 0.000 0.463 11 V N -1.868 118.008 119.914 -0.064 0.000 3.102 11 V HA 1.011 5.133 4.120 0.004 0.000 0.312 11 V C -0.978 175.054 176.094 -0.104 0.000 1.135 11 V CA -0.921 61.333 62.300 -0.077 0.000 1.022 11 V CB 2.025 33.792 31.823 -0.093 0.000 1.056 11 V HN 0.937 nan 8.190 nan 0.000 0.436 12 A N 1.487 124.244 122.820 -0.105 0.000 2.594 12 A HA 0.982 5.305 4.320 0.004 0.000 0.295 12 A C -0.483 177.016 177.584 -0.142 0.000 1.071 12 A CA -0.015 51.944 52.037 -0.131 0.000 0.685 12 A CB 1.745 20.688 19.000 -0.096 0.000 1.285 12 A HN 2.355 nan 8.150 nan 0.000 0.405 13 S N 0.296 115.889 115.700 -0.178 0.000 2.548 13 S HA 0.859 5.331 4.470 0.004 0.000 0.286 13 S C -0.953 173.537 174.600 -0.183 0.000 1.098 13 S CA -0.557 57.532 58.200 -0.185 0.000 0.930 13 S CB 1.286 64.347 63.200 -0.232 0.000 1.070 13 S HN 0.726 nan 8.310 nan 0.000 0.480 14 I N 1.926 122.409 120.570 -0.145 0.000 2.468 14 I HA 0.337 4.510 4.170 0.004 0.000 0.285 14 I C -1.464 174.608 176.117 -0.075 0.000 1.039 14 I CA -0.416 60.814 61.300 -0.117 0.000 1.074 14 I CB 1.932 39.900 38.000 -0.052 0.000 1.228 14 I HN 0.780 nan 8.210 nan 0.000 0.436 15 D N 7.810 128.168 120.400 -0.070 0.000 2.280 15 D HA 0.432 5.074 4.640 0.004 0.000 0.236 15 D C -0.635 175.677 176.300 0.020 0.000 1.082 15 D CA -0.222 53.755 54.000 -0.038 0.000 0.834 15 D CB 1.086 41.848 40.800 -0.063 0.000 1.100 15 D HN 0.342 nan 8.370 nan 0.000 0.486 16 I N 4.205 124.804 120.570 0.048 0.000 2.282 16 I HA 0.382 4.555 4.170 0.004 0.000 0.290 16 I C 1.222 177.367 176.117 0.047 0.000 1.090 16 I CA -0.701 60.646 61.300 0.079 0.000 1.231 16 I CB 1.060 39.142 38.000 0.137 0.000 1.434 16 I HN 0.402 nan 8.210 nan 0.000 0.487 17 G N 2.820 111.638 108.800 0.031 0.000 2.525 17 G HA2 0.179 4.142 3.960 0.004 0.000 0.287 17 G HA3 0.179 4.142 3.960 0.004 0.000 0.287 17 G C 0.959 175.859 174.900 0.000 0.000 1.350 17 G CA -0.045 45.064 45.100 0.015 0.000 1.039 17 G HN 0.589 nan 8.290 nan 0.000 0.513 18 S N -1.610 114.087 115.700 -0.005 0.000 2.527 18 S HA -0.038 4.435 4.470 0.004 0.000 0.222 18 S C 1.371 175.958 174.600 -0.023 0.000 0.985 18 S CA 1.220 59.408 58.200 -0.020 0.000 0.921 18 S CB -0.025 63.167 63.200 -0.014 0.000 0.772 18 S HN 0.641 nan 8.310 nan 0.000 0.529 19 N N 0.016 118.710 118.700 -0.011 0.000 2.200 19 N HA 0.115 4.858 4.740 0.004 0.000 0.233 19 N C -0.208 175.302 175.510 0.000 0.000 1.236 19 N CA 0.407 53.452 53.050 -0.010 0.000 0.845 19 N CB 1.336 39.819 38.487 -0.007 0.000 1.257 19 N HN 0.379 nan 8.380 nan 0.000 0.472 20 S N 0.036 115.742 115.700 0.010 0.000 2.671 20 S HA 0.724 5.197 4.470 0.004 0.000 0.299 20 S C -1.192 173.438 174.600 0.051 0.000 1.116 20 S CA -0.350 57.867 58.200 0.028 0.000 0.912 20 S CB 1.756 64.970 63.200 0.022 0.000 1.130 20 S HN -0.103 nan 8.310 nan 0.000 0.501 21 V N 2.695 122.666 119.914 0.095 0.000 2.577 21 V HA 0.627 4.750 4.120 0.004 0.000 0.303 21 V C -0.722 175.492 176.094 0.200 0.000 1.042 21 V CA -0.741 61.659 62.300 0.166 0.000 0.872 21 V CB 1.575 33.532 31.823 0.223 0.000 0.998 21 V HN 0.900 nan 8.190 nan 0.000 0.423 22 R N 3.527 124.069 120.500 0.070 0.000 2.686 22 R HA 0.820 5.162 4.340 0.004 0.000 0.286 22 R C -1.424 174.705 176.300 -0.286 0.000 0.969 22 R CA -0.737 55.313 56.100 -0.084 0.000 0.898 22 R CB 2.399 32.651 30.300 -0.080 0.000 1.183 22 R HN 0.569 nan 8.270 nan 0.000 0.456 23 L N 0.455 121.386 121.223 -0.486 0.000 2.362 23 L HA 0.672 5.015 4.340 0.004 0.000 0.271 23 L C -1.210 175.457 176.870 -0.339 0.000 1.002 23 L CA 0.168 54.686 54.840 -0.537 0.000 0.818 23 L CB 2.592 44.083 42.059 -0.946 0.000 1.298 23 L HN 0.666 nan 8.230 nan 0.000 0.420 24 T N 6.513 120.899 114.554 -0.280 0.000 3.348 24 T HA 0.421 4.774 4.350 0.004 0.000 0.328 24 T C -0.665 173.894 174.700 -0.235 0.000 0.913 24 T CA -0.314 61.635 62.100 -0.252 0.000 1.043 24 T CB 0.536 69.242 68.868 -0.271 0.000 1.021 24 T HN 0.607 nan 8.240 nan 0.000 0.461 25 I N 0.972 121.402 120.570 -0.234 0.000 2.353 25 I HA 0.972 5.144 4.170 0.004 0.000 0.293 25 I C -0.241 175.739 176.117 -0.229 0.000 0.992 25 I CA -1.147 60.019 61.300 -0.224 0.000 1.268 25 I CB 0.366 38.206 38.000 -0.266 0.000 1.387 25 I HN 0.657 nan 8.210 nan 0.000 0.478 26 A N 6.041 128.752 122.820 -0.182 0.000 2.552 26 A HA 0.902 5.225 4.320 0.004 0.000 0.288 26 A C -1.139 176.384 177.584 -0.102 0.000 1.193 26 A CA -0.451 51.500 52.037 -0.144 0.000 0.713 26 A CB 1.984 20.897 19.000 -0.144 0.000 1.305 26 A HN 0.917 nan 8.150 nan 0.000 0.424 27 Q N -0.469 119.292 119.800 -0.064 0.000 2.575 27 Q HA 0.618 4.960 4.340 0.004 0.000 0.290 27 Q C -2.136 173.857 176.000 -0.010 0.000 0.963 27 Q CA -0.593 55.187 55.803 -0.038 0.000 0.783 27 Q CB 0.730 29.451 28.738 -0.028 0.000 1.467 27 Q HN 0.536 nan 8.270 nan 0.000 0.402 28 I N 1.938 122.506 120.570 -0.003 0.000 2.362 28 I HA 0.295 4.468 4.170 0.004 0.000 0.289 28 I C 1.158 177.290 176.117 0.025 0.000 0.994 28 I CA -0.549 60.762 61.300 0.019 0.000 1.158 28 I CB 1.528 39.535 38.000 0.012 0.000 1.315 28 I HN 0.774 nan 8.210 nan 0.000 0.451 29 K N 4.366 124.788 120.400 0.037 0.000 1.993 29 K HA 0.075 4.397 4.320 0.004 0.000 0.220 29 K C 0.090 176.709 176.600 0.032 0.000 1.028 29 K CA 0.911 57.217 56.287 0.032 0.000 0.994 29 K CB -0.015 32.506 32.500 0.035 0.000 0.788 29 K HN 0.497 nan 8.250 nan 0.000 0.445 30 D N -1.212 119.211 120.400 0.039 0.000 3.234 30 D HA 0.079 4.722 4.640 0.004 0.000 0.281 30 D C 1.919 178.251 176.300 0.054 0.000 1.405 30 D CA 0.922 54.945 54.000 0.038 0.000 1.115 30 D CB 0.375 41.194 40.800 0.032 0.000 1.198 30 D HN 0.515 nan 8.370 nan 0.000 0.388 31 G N 0.168 109.008 108.800 0.066 0.000 2.781 31 G HA2 0.018 3.980 3.960 0.004 0.000 0.208 31 G HA3 0.018 3.980 3.960 0.004 0.000 0.208 31 G C 0.828 175.822 174.900 0.156 0.000 1.099 31 G CA 0.006 45.165 45.100 0.098 0.000 0.776 31 G HN -0.117 nan 8.290 nan 0.000 0.532 32 K N 0.515 120.994 120.400 0.131 0.000 2.144 32 K HA 0.497 4.820 4.320 0.004 0.000 0.270 32 K C -1.081 175.633 176.600 0.190 0.000 1.005 32 K CA -0.655 55.741 56.287 0.182 0.000 0.932 32 K CB 2.254 34.817 32.500 0.106 0.000 1.021 32 K HN 0.166 nan 8.250 nan 0.000 0.462 33 L N 0.975 122.369 121.223 0.284 0.000 2.362 33 L HA 0.472 4.815 4.340 0.004 0.000 0.275 33 L C -0.804 176.213 176.870 0.245 0.000 0.998 33 L CA -0.055 54.896 54.840 0.186 0.000 0.820 33 L CB 1.683 43.771 42.059 0.048 0.000 1.270 33 L HN 0.662 nan 8.230 nan 0.000 0.415 34 S N 4.222 120.009 115.700 0.145 0.000 2.546 34 S HA 0.703 5.176 4.470 0.004 0.000 0.274 34 S C -0.471 174.165 174.600 0.061 0.000 1.121 34 S CA -0.810 57.479 58.200 0.148 0.000 0.887 34 S CB 1.107 64.360 63.200 0.090 0.000 1.094 34 S HN 0.596 nan 8.310 nan 0.000 0.474 35 I N 2.620 123.236 120.570 0.076 0.000 2.416 35 I HA 0.237 4.409 4.170 0.004 0.000 0.288 35 I C 1.072 177.154 176.117 -0.058 0.000 1.051 35 I CA -0.589 60.692 61.300 -0.032 0.000 1.375 35 I CB 0.804 38.789 38.000 -0.024 0.000 1.407 35 I HN 0.787 nan 8.210 nan 0.000 0.516 36 I N 4.325 124.816 120.570 -0.132 0.000 3.941 36 I HA 0.372 4.545 4.170 0.004 0.000 0.321 36 I C -0.126 175.879 176.117 -0.187 0.000 1.284 36 I CA 0.198 61.401 61.300 -0.161 0.000 1.226 36 I CB 0.649 38.509 38.000 -0.234 0.000 1.045 36 I HN 0.432 nan 8.210 nan 0.000 0.420 37 L N 0.970 122.078 121.223 -0.192 0.000 2.731 37 L HA 0.495 4.838 4.340 0.004 0.000 0.256 37 L C -2.112 174.667 176.870 -0.151 0.000 0.947 37 L CA -0.153 54.590 54.840 -0.162 0.000 0.914 37 L CB 2.200 44.134 42.059 -0.209 0.000 1.470 37 L HN 0.178 nan 8.230 nan 0.000 0.421 38 E N 3.700 123.836 120.200 -0.107 0.000 2.343 38 E HA 0.489 4.842 4.350 0.004 0.000 0.260 38 E C -1.304 175.249 176.600 -0.079 0.000 0.908 38 E CA -0.683 55.648 56.400 -0.115 0.000 0.814 38 E CB 2.331 31.976 29.700 -0.091 0.000 1.302 38 E HN 0.466 nan 8.360 nan 0.000 0.408 39 R N 1.345 121.779 120.500 -0.110 0.000 2.732 39 R HA 0.805 5.147 4.340 0.004 0.000 0.278 39 R C -0.737 175.560 176.300 -0.005 0.000 0.976 39 R CA -0.632 55.455 56.100 -0.022 0.000 0.963 39 R CB 1.739 32.078 30.300 0.066 0.000 1.150 39 R HN 0.570 nan 8.270 nan 0.000 0.478 40 G N 1.956 110.830 108.800 0.123 0.000 2.768 40 G HA2 0.398 4.361 3.960 0.004 0.000 0.297 40 G HA3 0.398 4.361 3.960 0.004 0.000 0.297 40 G C -1.895 173.100 174.900 0.158 0.000 1.430 40 G CA -0.644 44.548 45.100 0.154 0.000 1.030 40 G HN 0.542 nan 8.290 nan 0.000 0.553 41 R N 1.809 122.410 120.500 0.169 0.000 2.744 41 R HA 0.675 5.018 4.340 0.004 0.000 0.279 41 R C -1.001 175.326 176.300 0.044 0.000 0.977 41 R CA -0.924 55.219 56.100 0.071 0.000 0.906 41 R CB 1.658 31.963 30.300 0.008 0.000 1.197 41 R HN 0.410 nan 8.270 nan 0.000 0.463 42 I N 3.537 124.118 120.570 0.019 0.000 2.325 42 I HA 0.176 4.348 4.170 0.004 0.000 0.291 42 I C 0.937 177.052 176.117 -0.004 0.000 1.019 42 I CA -0.079 61.225 61.300 0.008 0.000 1.302 42 I CB 1.879 39.881 38.000 0.003 0.000 1.401 42 I HN 0.867 nan 8.210 nan 0.000 0.485 43 T N -0.900 113.650 114.554 -0.007 0.000 2.954 43 T HA 0.079 4.432 4.350 0.004 0.000 0.252 43 T C 0.706 175.391 174.700 -0.026 0.000 0.983 43 T CA 0.017 62.106 62.100 -0.018 0.000 0.941 43 T CB 0.273 69.130 68.868 -0.017 0.000 1.141 43 T HN 0.461 nan 8.240 nan 0.000 0.500 44 S N 1.227 116.913 115.700 -0.024 0.000 3.711 44 S HA -0.121 4.352 4.470 0.004 0.000 0.374 44 S C 0.758 175.327 174.600 -0.051 0.000 0.969 44 S CA 0.451 58.633 58.200 -0.030 0.000 1.198 44 S CB -2.040 61.145 63.200 -0.025 0.000 0.903 44 S HN 0.517 nan 8.310 nan 0.000 0.493 45 L N 1.481 122.662 121.223 -0.069 0.000 2.261 45 L HA 0.068 4.410 4.340 0.004 0.000 0.216 45 L C 2.035 178.833 176.870 -0.120 0.000 1.114 45 L CA 2.428 57.194 54.840 -0.123 0.000 0.777 45 L CB -0.829 41.124 42.059 -0.177 0.000 0.910 45 L HN 0.568 nan 8.230 nan 0.000 0.440 46 G N -1.900 106.853 108.800 -0.078 0.000 2.712 46 G HA2 -0.134 3.829 3.960 0.004 0.000 0.212 46 G HA3 -0.134 3.829 3.960 0.004 0.000 0.212 46 G C 0.795 175.665 174.900 -0.051 0.000 1.142 46 G CA 0.535 45.597 45.100 -0.063 0.000 0.789 46 G HN 0.415 nan 8.290 nan 0.000 0.535 47 T N 0.996 115.521 114.554 -0.048 0.000 2.718 47 T HA -0.027 4.325 4.350 0.004 0.000 0.265 47 T C 1.057 175.737 174.700 -0.035 0.000 1.014 47 T CA 0.797 62.875 62.100 -0.036 0.000 1.172 47 T CB -0.258 68.590 68.868 -0.035 0.000 1.007 47 T HN 0.551 nan 8.240 nan 0.000 0.500 48 K N 2.045 122.429 120.400 -0.026 0.000 2.971 48 K HA -0.199 4.123 4.320 0.004 0.000 0.265 48 K C 1.200 177.786 176.600 -0.024 0.000 1.052 48 K CA 0.717 56.991 56.287 -0.022 0.000 0.780 48 K CB -2.220 30.268 32.500 -0.020 0.000 1.214 48 K HN 0.595 nan 8.250 nan 0.000 0.478 49 V N 1.514 121.411 119.914 -0.029 0.000 2.255 49 V HA -0.289 3.834 4.120 0.004 0.000 0.247 49 V C 2.599 178.681 176.094 -0.019 0.000 1.051 49 V CA 2.458 64.741 62.300 -0.029 0.000 1.018 49 V CB -0.192 31.610 31.823 -0.036 0.000 0.641 49 V HN 0.407 nan 8.190 nan 0.000 0.445 50 K N 0.775 121.165 120.400 -0.015 0.000 2.044 50 K HA -0.254 4.069 4.320 0.004 0.000 0.210 50 K C 2.147 178.741 176.600 -0.010 0.000 1.049 50 K CA 2.678 58.959 56.287 -0.010 0.000 0.927 50 K CB -0.551 31.944 32.500 -0.008 0.000 0.713 50 K HN 0.897 nan 8.250 nan 0.000 0.443 51 E N -0.510 119.683 120.200 -0.011 0.000 2.107 51 E HA -0.101 4.252 4.350 0.004 0.000 0.191 51 E C 1.675 178.269 176.600 -0.009 0.000 0.982 51 E CA 1.633 58.027 56.400 -0.010 0.000 0.809 51 E CB -0.420 29.274 29.700 -0.010 0.000 0.756 51 E HN 0.407 nan 8.360 nan 0.000 0.459 52 T N -3.039 111.508 114.554 -0.011 0.000 3.044 52 T HA 0.270 4.623 4.350 0.004 0.000 0.255 52 T C 1.620 176.314 174.700 -0.009 0.000 1.073 52 T CA 0.312 62.405 62.100 -0.011 0.000 1.125 52 T CB 0.139 68.999 68.868 -0.013 0.000 0.908 52 T HN 0.462 nan 8.240 nan 0.000 0.480 53 G N 1.614 110.408 108.800 -0.011 0.000 2.225 53 G HA2 -0.242 3.720 3.960 0.004 0.000 0.264 53 G HA3 -0.242 3.720 3.960 0.004 0.000 0.264 53 G C -0.085 174.809 174.900 -0.010 0.000 1.060 53 G CA 0.273 45.368 45.100 -0.008 0.000 0.833 53 G HN 0.892 nan 8.290 nan 0.000 0.498 54 R N -1.427 119.063 120.500 -0.017 0.000 2.710 54 R HA 0.656 4.999 4.340 0.004 0.000 0.270 54 R C -1.485 174.793 176.300 -0.038 0.000 1.021 54 R CA -1.124 54.964 56.100 -0.021 0.000 0.889 54 R CB 0.782 31.073 30.300 -0.015 0.000 1.243 54 R HN 0.144 nan 8.270 nan 0.000 0.464 55 L N 3.600 124.794 121.223 -0.048 0.000 2.265 55 L HA 0.333 4.675 4.340 0.004 0.000 0.289 55 L C -0.540 176.292 176.870 -0.063 0.000 1.033 55 L CA -0.268 54.520 54.840 -0.085 0.000 0.814 55 L CB 1.554 43.533 42.059 -0.134 0.000 1.203 55 L HN 0.542 nan 8.230 nan 0.000 0.423 56 Q N 3.383 123.147 119.800 -0.060 0.000 2.286 56 Q HA 0.003 4.345 4.340 0.004 0.000 0.290 56 Q C 0.981 176.959 176.000 -0.035 0.000 1.049 56 Q CA 0.051 55.830 55.803 -0.040 0.000 0.923 56 Q CB 0.509 29.225 28.738 -0.037 0.000 1.183 56 Q HN 0.477 nan 8.270 nan 0.000 0.383 57 E N 2.451 122.641 120.200 -0.015 0.000 2.085 57 E HA -0.204 4.149 4.350 0.004 0.000 0.194 57 E C 1.202 177.803 176.600 0.001 0.000 0.994 57 E CA 1.578 57.978 56.400 0.000 0.000 0.801 57 E CB 0.056 29.760 29.700 0.007 0.000 0.743 57 E HN 0.709 nan 8.360 nan 0.000 0.453 58 D N 0.582 120.977 120.400 -0.007 0.000 2.117 58 D HA -0.189 4.453 4.640 0.004 0.000 0.197 58 D C 1.783 178.076 176.300 -0.012 0.000 0.987 58 D CA 0.762 54.758 54.000 -0.007 0.000 0.829 58 D CB -0.336 40.458 40.800 -0.010 0.000 0.961 58 D HN 0.001 nan 8.370 nan 0.000 0.460 59 R N 0.738 121.222 120.500 -0.027 0.000 2.073 59 R HA 0.018 4.361 4.340 0.004 0.000 0.234 59 R C 2.769 179.045 176.300 -0.040 0.000 1.134 59 R CA 0.461 56.535 56.100 -0.042 0.000 0.952 59 R CB -1.025 29.234 30.300 -0.068 0.000 0.850 59 R HN 0.381 nan 8.270 nan 0.000 0.433 60 I N 0.829 121.373 120.570 -0.044 0.000 2.208 60 I HA -0.271 3.902 4.170 0.004 0.000 0.245 60 I C 2.416 178.594 176.117 0.102 0.000 1.097 60 I CA 1.340 62.646 61.300 0.010 0.000 1.363 60 I CB -0.283 37.750 38.000 0.055 0.000 1.051 60 I HN 0.111 nan 8.210 nan 0.000 0.413 61 E N 1.154 121.387 120.200 0.054 0.000 2.031 61 E HA -0.273 4.079 4.350 0.004 0.000 0.193 61 E C 1.991 178.609 176.600 0.030 0.000 0.994 61 E CA 1.629 58.055 56.400 0.045 0.000 0.800 61 E CB -0.127 29.586 29.700 0.022 0.000 0.752 61 E HN 0.412 nan 8.360 nan 0.000 0.447 62 E N -1.030 119.177 120.200 0.011 0.000 2.058 62 E HA -0.183 4.169 4.350 0.004 0.000 0.194 62 E C 1.837 178.435 176.600 -0.004 0.000 0.997 62 E CA 1.909 58.306 56.400 -0.006 0.000 0.801 62 E CB -0.114 29.577 29.700 -0.015 0.000 0.746 62 E HN 0.256 nan 8.360 nan 0.000 0.450 63 T N 1.067 115.636 114.554 0.026 0.000 2.708 63 T HA -0.154 4.198 4.350 0.004 0.000 0.266 63 T C 1.889 176.638 174.700 0.082 0.000 1.037 63 T CA 1.409 63.545 62.100 0.060 0.000 1.146 63 T CB -0.246 68.685 68.868 0.105 0.000 0.865 63 T HN 0.185 nan 8.240 nan 0.000 0.435 64 I N 1.140 121.785 120.570 0.125 0.000 2.208 64 I HA -0.234 3.938 4.170 0.004 0.000 0.245 64 I C 2.820 178.937 176.117 -0.000 0.000 1.097 64 I CA 1.130 62.473 61.300 0.072 0.000 1.363 64 I CB -0.361 37.681 38.000 0.070 0.000 1.051 64 I HN 0.205 nan 8.210 nan 0.000 0.413 65 Q N 0.190 119.980 119.800 -0.016 0.000 2.084 65 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 65 Q C 2.462 178.398 176.000 -0.107 0.000 0.978 65 Q CA 1.360 57.133 55.803 -0.049 0.000 0.844 65 Q CB -0.890 27.821 28.738 -0.044 0.000 0.898 65 Q HN 0.401 nan 8.270 nan 0.000 0.426 66 V N 1.101 120.922 119.914 -0.156 0.000 2.343 66 V HA -0.212 3.911 4.120 0.004 0.000 0.247 66 V C 2.374 178.221 176.094 -0.412 0.000 1.051 66 V CA 1.089 63.173 62.300 -0.359 0.000 1.036 66 V CB -0.552 31.044 31.823 -0.379 0.000 0.654 66 V HN 0.265 nan 8.190 nan 0.000 0.451 67 L N 0.004 121.138 121.223 -0.148 0.000 2.043 67 L HA -0.204 4.139 4.340 0.004 0.000 0.212 67 L C 2.463 179.344 176.870 0.018 0.000 1.075 67 L CA 2.050 56.896 54.840 0.011 0.000 0.752 67 L CB -1.245 40.839 42.059 0.041 0.000 0.891 67 L HN 0.410 nan 8.230 nan 0.000 0.432 68 K N -0.746 119.637 120.400 -0.030 0.000 2.001 68 K HA -0.186 4.137 4.320 0.004 0.000 0.208 68 K C 1.933 178.528 176.600 -0.008 0.000 1.048 68 K CA 0.808 57.087 56.287 -0.014 0.000 0.932 68 K CB -0.166 32.318 32.500 -0.027 0.000 0.715 68 K HN 0.186 nan 8.250 nan 0.000 0.437 69 E N 0.592 120.750 120.200 -0.069 0.000 2.114 69 E HA -0.223 4.129 4.350 0.004 0.000 0.199 69 E C 1.952 178.584 176.600 0.054 0.000 1.008 69 E CA 1.610 57.972 56.400 -0.065 0.000 0.810 69 E CB -0.065 29.529 29.700 -0.177 0.000 0.739 69 E HN 0.280 nan 8.360 nan 0.000 0.456 70 Y N 0.772 121.080 120.300 0.013 0.000 2.133 70 Y HA -0.088 4.465 4.550 0.005 0.000 0.287 70 Y C 2.510 178.423 175.900 0.022 0.000 1.134 70 Y CA 1.169 59.281 58.100 0.020 0.000 1.133 70 Y CB -0.793 37.676 38.460 0.014 0.000 0.987 70 Y HN 0.026 nan 8.280 nan 0.000 0.502 71 K N 0.342 120.852 120.400 0.182 0.000 2.281 71 K HA -0.192 4.130 4.320 0.004 0.000 0.203 71 K C 2.053 178.691 176.600 0.063 0.000 1.046 71 K CA 0.974 57.318 56.287 0.095 0.000 0.938 71 K CB 0.085 32.617 32.500 0.054 0.000 0.737 71 K HN -0.033 nan 8.250 nan 0.000 0.458 72 K N 0.549 120.985 120.400 0.061 0.000 2.103 72 K HA -0.134 4.188 4.320 0.004 0.000 0.207 72 K C 1.923 178.522 176.600 -0.001 0.000 1.048 72 K CA 1.167 57.465 56.287 0.018 0.000 0.930 72 K CB -0.173 32.336 32.500 0.015 0.000 0.716 72 K HN 0.123 nan 8.250 nan 0.000 0.444 73 L N 0.183 121.446 121.223 0.067 0.000 2.068 73 L HA -0.080 4.262 4.340 0.004 0.000 0.204 73 L C 2.201 179.166 176.870 0.158 0.000 1.076 73 L CA 0.887 55.784 54.840 0.095 0.000 0.753 73 L CB -0.811 41.419 42.059 0.284 0.000 0.910 73 L HN -0.035 nan 8.230 nan 0.000 0.439 74 I N 0.265 120.930 120.570 0.158 0.000 2.044 74 I HA -0.354 3.819 4.170 0.004 0.000 0.234 74 I C 2.288 178.463 176.117 0.096 0.000 1.031 74 I CA 1.740 63.126 61.300 0.144 0.000 1.305 74 I CB -0.849 37.193 38.000 0.070 0.000 1.026 74 I HN 0.317 nan 8.210 nan 0.000 0.392 75 D N 0.101 120.518 120.400 0.029 0.000 2.149 75 D HA -0.239 4.404 4.640 0.004 0.000 0.194 75 D C 2.097 178.361 176.300 -0.061 0.000 1.001 75 D CA 1.294 55.288 54.000 -0.009 0.000 0.849 75 D CB -0.271 40.517 40.800 -0.019 0.000 0.939 75 D HN 0.392 nan 8.370 nan 0.000 0.449 76 E N 0.545 120.655 120.200 -0.150 0.000 2.033 76 E HA -0.165 4.188 4.350 0.004 0.000 0.199 76 E C 1.777 178.150 176.600 -0.379 0.000 1.011 76 E CA 0.905 57.100 56.400 -0.341 0.000 0.815 76 E CB -0.427 28.919 29.700 -0.591 0.000 0.755 76 E HN 0.359 nan 8.360 nan 0.000 0.451 77 F N 1.608 121.552 119.950 -0.010 0.000 2.795 77 F HA 0.057 4.585 4.527 0.003 0.000 0.303 77 F C 0.992 176.783 175.800 -0.015 0.000 1.186 77 F CA 0.446 58.438 58.000 -0.013 0.000 1.415 77 F CB -0.495 38.493 39.000 -0.019 0.000 1.106 77 F HN 0.029 nan 8.300 nan 0.000 0.558 78 K N -0.341 120.101 120.400 0.069 0.000 3.139 78 K HA -0.235 4.087 4.320 0.004 0.000 0.261 78 K C -0.288 176.348 176.600 0.060 0.000 0.895 78 K CA 0.459 56.773 56.287 0.044 0.000 0.664 78 K CB -2.675 29.837 32.500 0.020 0.000 1.388 78 K HN 0.274 nan 8.250 nan 0.000 0.472 79 V N -0.063 119.902 119.914 0.085 0.000 2.434 79 V HA -0.002 4.120 4.120 0.004 0.000 0.281 79 V C 1.097 177.203 176.094 0.020 0.000 1.005 79 V CA 0.442 62.772 62.300 0.050 0.000 1.089 79 V CB 0.325 32.172 31.823 0.040 0.000 0.978 79 V HN 0.482 nan 8.190 nan 0.000 0.474 80 E N 3.832 124.038 120.200 0.010 0.000 2.379 80 E HA 0.266 4.618 4.350 0.004 0.000 0.209 80 E C 0.166 176.761 176.600 -0.008 0.000 1.284 80 E CA -0.276 56.124 56.400 0.002 0.000 1.333 80 E CB 0.096 29.797 29.700 0.002 0.000 1.307 80 E HN 0.601 nan 8.360 nan 0.000 0.441 81 R N 0.556 121.048 120.500 -0.014 0.000 3.008 81 R HA 0.248 4.591 4.340 0.004 0.000 0.284 81 R C -2.041 174.239 176.300 -0.035 0.000 1.187 81 R CA -0.407 55.679 56.100 -0.024 0.000 1.139 81 R CB 1.556 31.837 30.300 -0.031 0.000 1.273 81 R HN 0.096 nan 8.270 nan 0.000 0.410 82 V N 3.202 123.096 119.914 -0.032 0.000 2.623 82 V HA 0.490 4.613 4.120 0.004 0.000 0.304 82 V C -0.472 175.595 176.094 -0.045 0.000 1.054 82 V CA -0.874 61.401 62.300 -0.043 0.000 0.882 82 V CB 2.613 34.419 31.823 -0.028 0.000 1.002 82 V HN 0.505 nan 8.190 nan 0.000 0.424 83 K N 3.396 123.755 120.400 -0.068 0.000 2.318 83 K HA 0.923 5.246 4.320 0.004 0.000 0.249 83 K C -0.937 175.613 176.600 -0.083 0.000 0.942 83 K CA -0.252 55.994 56.287 -0.068 0.000 0.808 83 K CB 2.189 34.636 32.500 -0.087 0.000 1.189 83 K HN 0.920 nan 8.250 nan 0.000 0.428 84 A N 2.888 125.673 122.820 -0.058 0.000 2.381 84 A HA 0.681 5.004 4.320 0.004 0.000 0.299 84 A C -1.095 176.472 177.584 -0.028 0.000 1.049 84 A CA -0.467 51.542 52.037 -0.047 0.000 0.715 84 A CB 0.898 19.887 19.000 -0.017 0.000 1.222 84 A HN 0.718 nan 8.150 nan 0.000 0.428 85 V N -1.321 118.573 119.914 -0.034 0.000 3.158 85 V HA 1.051 5.174 4.120 0.004 0.000 0.315 85 V C 0.036 176.151 176.094 0.035 0.000 1.148 85 V CA -0.497 61.805 62.300 0.003 0.000 1.042 85 V CB 1.360 33.173 31.823 -0.017 0.000 1.101 85 V HN 2.138 nan 8.190 nan 0.000 0.448 86 A N 0.201 123.057 122.820 0.060 0.000 2.572 86 A HA 0.805 5.128 4.320 0.004 0.000 0.295 86 A C -0.135 177.486 177.584 0.062 0.000 1.072 86 A CA -0.413 51.667 52.037 0.072 0.000 0.691 86 A CB 1.298 20.366 19.000 0.114 0.000 1.291 86 A HN 1.150 nan 8.150 nan 0.000 0.404 87 T N 0.850 115.432 114.554 0.047 0.000 2.903 87 T HA 0.193 4.546 4.350 0.004 0.000 0.314 87 T C 1.298 176.022 174.700 0.040 0.000 1.078 87 T CA 0.643 62.767 62.100 0.040 0.000 1.114 87 T CB 0.614 69.496 68.868 0.024 0.000 0.987 87 T HN 0.821 nan 8.240 nan 0.000 0.548 88 E N 1.104 121.328 120.200 0.040 0.000 2.435 88 E HA 0.059 4.411 4.350 0.004 0.000 0.195 88 E C 2.094 178.709 176.600 0.024 0.000 1.029 88 E CA 0.496 56.919 56.400 0.037 0.000 0.865 88 E CB -0.246 29.477 29.700 0.039 0.000 0.833 88 E HN 0.681 nan 8.360 nan 0.000 0.510 89 A N 2.160 124.991 122.820 0.018 0.000 1.948 89 A HA -0.195 4.128 4.320 0.004 0.000 0.220 89 A C 2.216 179.797 177.584 -0.005 0.000 1.177 89 A CA 1.719 53.760 52.037 0.006 0.000 0.636 89 A CB -0.795 18.206 19.000 0.002 0.000 0.815 89 A HN 0.518 nan 8.150 nan 0.000 0.449 90 I N -2.825 117.740 120.570 -0.010 0.000 3.334 90 I HA 0.090 4.263 4.170 0.004 0.000 0.282 90 I C 1.800 177.914 176.117 -0.004 0.000 1.313 90 I CA 0.974 62.256 61.300 -0.029 0.000 1.396 90 I CB -0.557 37.410 38.000 -0.056 0.000 1.054 90 I HN 0.177 nan 8.210 nan 0.000 0.495 91 R N 1.207 121.715 120.500 0.013 0.000 2.189 91 R HA 0.071 4.414 4.340 0.004 0.000 0.218 91 R C 1.973 178.281 176.300 0.014 0.000 1.074 91 R CA 0.611 56.724 56.100 0.022 0.000 0.991 91 R CB -0.070 30.246 30.300 0.027 0.000 0.883 91 R HN 0.375 nan 8.270 nan 0.000 0.457 92 R N -0.261 120.242 120.500 0.006 0.000 2.323 92 R HA 0.101 4.444 4.340 0.004 0.000 0.198 92 R C -0.001 176.299 176.300 -0.001 0.000 0.988 92 R CA 0.253 56.355 56.100 0.003 0.000 1.041 92 R CB 0.412 30.711 30.300 -0.001 0.000 0.926 92 R HN 0.034 nan 8.270 nan 0.000 0.476 93 A N 0.728 123.546 122.820 -0.003 0.000 2.290 93 A HA 0.233 4.556 4.320 0.004 0.000 0.310 93 A C 0.439 178.029 177.584 0.009 0.000 1.202 93 A CA -0.592 51.442 52.037 -0.006 0.000 0.837 93 A CB 0.906 19.890 19.000 -0.026 0.000 1.139 93 A HN 0.116 nan 8.150 nan 0.000 0.509 94 K N 1.526 121.932 120.400 0.010 0.000 2.063 94 K HA -0.179 4.144 4.320 0.004 0.000 0.208 94 K C 1.140 177.757 176.600 0.029 0.000 1.048 94 K CA 2.052 58.350 56.287 0.018 0.000 0.928 94 K CB -0.168 32.340 32.500 0.014 0.000 0.713 94 K HN 0.926 nan 8.250 nan 0.000 0.442 95 N N 0.553 119.271 118.700 0.030 0.000 2.501 95 N HA 0.045 4.788 4.740 0.004 0.000 0.195 95 N C 1.427 176.993 175.510 0.092 0.000 1.213 95 N CA 0.251 53.333 53.050 0.054 0.000 0.864 95 N CB 0.185 38.700 38.487 0.047 0.000 0.999 95 N HN 0.072 nan 8.380 nan 0.000 0.454 96 A N 1.926 124.790 122.820 0.074 0.000 1.877 96 A HA -0.166 4.156 4.320 0.004 0.000 0.216 96 A C 2.259 179.943 177.584 0.166 0.000 1.186 96 A CA 1.085 53.188 52.037 0.111 0.000 0.620 96 A CB -0.180 18.859 19.000 0.065 0.000 0.822 96 A HN 0.195 nan 8.150 nan 0.000 0.443 97 E N -0.037 120.225 120.200 0.104 0.000 2.107 97 E HA -0.139 4.213 4.350 0.004 0.000 0.191 97 E C 1.946 178.593 176.600 0.078 0.000 0.982 97 E CA 1.325 57.774 56.400 0.081 0.000 0.809 97 E CB -0.354 29.376 29.700 0.050 0.000 0.756 97 E HN 0.700 nan 8.360 nan 0.000 0.459 98 E N 0.496 120.749 120.200 0.088 0.000 2.085 98 E HA -0.159 4.194 4.350 0.004 0.000 0.194 98 E C 1.738 178.398 176.600 0.100 0.000 0.994 98 E CA 0.794 57.239 56.400 0.075 0.000 0.801 98 E CB -0.463 29.281 29.700 0.074 0.000 0.743 98 E HN 0.211 nan 8.360 nan 0.000 0.453 99 F N 0.967 120.919 119.950 0.003 0.000 2.026 99 F HA -0.228 4.301 4.527 0.004 0.000 0.296 99 F C 1.743 177.546 175.800 0.004 0.000 1.133 99 F CA 1.142 59.144 58.000 0.003 0.000 1.188 99 F CB -0.496 38.506 39.000 0.004 0.000 0.968 99 F HN -0.019 nan 8.300 nan 0.000 0.476 100 L N 0.824 121.999 121.223 -0.080 0.000 2.103 100 L HA -0.253 4.090 4.340 0.004 0.000 0.215 100 L C 2.498 179.252 176.870 -0.194 0.000 1.080 100 L CA 1.681 56.408 54.840 -0.187 0.000 0.764 100 L CB -1.552 40.510 42.059 0.006 0.000 0.890 100 L HN 0.267 nan 8.230 nan 0.000 0.435 101 E N -0.305 119.830 120.200 -0.109 0.000 2.017 101 E HA -0.183 4.169 4.350 0.004 0.000 0.193 101 E C 2.389 178.916 176.600 -0.122 0.000 0.997 101 E CA 1.014 57.363 56.400 -0.084 0.000 0.804 101 E CB -0.116 29.563 29.700 -0.036 0.000 0.757 101 E HN 0.412 nan 8.360 nan 0.000 0.448 102 R N 0.114 120.531 120.500 -0.139 0.000 2.113 102 R HA -0.149 4.193 4.340 0.004 0.000 0.244 102 R C 2.476 178.663 176.300 -0.188 0.000 1.142 102 R CA 1.578 57.597 56.100 -0.136 0.000 0.953 102 R CB -0.592 29.644 30.300 -0.107 0.000 0.860 102 R HN 0.067 nan 8.270 nan 0.000 0.438 103 V N 1.545 121.257 119.914 -0.337 0.000 2.392 103 V HA -0.291 3.832 4.120 0.004 0.000 0.249 103 V C 2.449 178.439 176.094 -0.173 0.000 1.059 103 V CA 1.764 63.879 62.300 -0.308 0.000 1.051 103 V CB -0.535 31.006 31.823 -0.470 0.000 0.658 103 V HN 0.357 nan 8.190 nan 0.000 0.455 104 K N -0.284 120.025 120.400 -0.152 0.000 2.002 104 K HA -0.203 4.120 4.320 0.004 0.000 0.209 104 K C 2.480 179.039 176.600 -0.068 0.000 1.048 104 K CA 1.430 57.661 56.287 -0.092 0.000 0.930 104 K CB -0.059 32.397 32.500 -0.074 0.000 0.714 104 K HN 0.193 nan 8.250 nan 0.000 0.438 105 R N 0.703 121.164 120.500 -0.065 0.000 2.112 105 R HA 0.031 4.374 4.340 0.004 0.000 0.216 105 R C 2.072 178.346 176.300 -0.045 0.000 1.080 105 R CA 1.011 57.083 56.100 -0.047 0.000 0.996 105 R CB -0.150 30.127 30.300 -0.038 0.000 0.902 105 R HN 0.378 nan 8.270 nan 0.000 0.449 106 E N 0.089 120.256 120.200 -0.055 0.000 2.106 106 E HA -0.080 4.273 4.350 0.004 0.000 0.192 106 E C 1.442 178.016 176.600 -0.042 0.000 0.984 106 E CA 1.254 57.627 56.400 -0.045 0.000 0.806 106 E CB 0.281 29.952 29.700 -0.049 0.000 0.750 106 E HN 0.037 nan 8.360 nan 0.000 0.458 107 V N -0.592 119.289 119.914 -0.054 0.000 3.605 107 V HA 0.188 4.311 4.120 0.004 0.000 0.284 107 V C 0.962 177.036 176.094 -0.033 0.000 1.386 107 V CA 0.417 62.694 62.300 -0.039 0.000 1.053 107 V CB 0.585 32.382 31.823 -0.043 0.000 0.857 107 V HN 0.371 nan 8.190 nan 0.000 0.436 108 G N 1.680 110.456 108.800 -0.041 0.000 2.333 108 G HA2 -0.222 3.741 3.960 0.004 0.000 0.296 108 G HA3 -0.222 3.741 3.960 0.004 0.000 0.296 108 G C -0.674 174.207 174.900 -0.031 0.000 1.059 108 G CA 0.681 45.761 45.100 -0.033 0.000 1.050 108 G HN 0.395 nan 8.290 nan 0.000 0.508 109 L N 0.146 121.342 121.223 -0.045 0.000 2.464 109 L HA 0.679 5.021 4.340 0.004 0.000 0.266 109 L C -0.173 176.667 176.870 -0.049 0.000 0.965 109 L CA -0.900 53.916 54.840 -0.039 0.000 0.833 109 L CB 2.440 44.480 42.059 -0.033 0.000 1.296 109 L HN 0.080 nan 8.230 nan 0.000 0.405 110 V N 5.704 125.598 119.914 -0.033 0.000 2.368 110 V HA 0.382 4.504 4.120 0.004 0.000 0.266 110 V C -0.304 175.778 176.094 -0.020 0.000 1.045 110 V CA -0.434 61.848 62.300 -0.029 0.000 0.899 110 V CB 1.515 33.328 31.823 -0.017 0.000 1.006 110 V HN 0.492 nan 8.190 nan 0.000 0.470 111 V N 5.517 125.418 119.914 -0.022 0.000 2.370 111 V HA 0.345 4.468 4.120 0.004 0.000 0.279 111 V C 0.241 176.351 176.094 0.027 0.000 1.029 111 V CA -0.566 61.738 62.300 0.005 0.000 0.870 111 V CB 1.589 33.421 31.823 0.016 0.000 0.984 111 V HN 0.907 nan 8.190 nan 0.000 0.451 112 E N 4.323 124.544 120.200 0.036 0.000 2.146 112 E HA 0.436 4.789 4.350 0.004 0.000 0.282 112 E C -0.971 175.669 176.600 0.068 0.000 0.989 112 E CA -0.541 55.890 56.400 0.052 0.000 0.799 112 E CB 1.679 31.415 29.700 0.061 0.000 1.088 112 E HN 0.503 nan 8.360 nan 0.000 0.397 113 V N 6.615 126.571 119.914 0.070 0.000 2.614 113 V HA 0.227 4.350 4.120 0.004 0.000 0.291 113 V C 0.571 176.711 176.094 0.078 0.000 1.049 113 V CA -0.088 62.257 62.300 0.075 0.000 1.038 113 V CB 0.545 32.409 31.823 0.069 0.000 0.980 113 V HN 0.596 nan 8.190 nan 0.000 0.481 114 I N 1.274 121.895 120.570 0.086 0.000 2.828 114 I HA 0.762 4.935 4.170 0.004 0.000 0.302 114 I C 0.255 176.419 176.117 0.078 0.000 1.101 114 I CA -0.611 60.748 61.300 0.097 0.000 1.031 114 I CB 2.526 40.625 38.000 0.166 0.000 1.231 114 I HN 0.644 nan 8.210 nan 0.000 0.427 115 T N 0.352 114.945 114.554 0.064 0.000 2.788 115 T HA 0.387 4.740 4.350 0.004 0.000 0.287 115 T C -1.675 173.061 174.700 0.060 0.000 1.007 115 T CA -1.376 60.755 62.100 0.052 0.000 1.005 115 T CB 0.681 69.571 68.868 0.037 0.000 1.012 115 T HN 0.615 nan 8.240 nan 0.000 0.530 116 P HA 0.002 nan 4.420 nan 0.000 0.223 116 P C 0.801 178.136 177.300 0.057 0.000 1.151 116 P CA 0.897 64.032 63.100 0.058 0.000 0.787 116 P CB 0.162 31.894 31.700 0.054 0.000 0.788 117 E N -0.005 120.222 120.200 0.046 0.000 2.076 117 E HA -0.153 4.199 4.350 0.004 0.000 0.190 117 E C 2.228 178.835 176.600 0.011 0.000 0.979 117 E CA 0.821 57.242 56.400 0.035 0.000 0.807 117 E CB -0.909 28.807 29.700 0.026 0.000 0.761 117 E HN 0.091 nan 8.360 nan 0.000 0.454 118 Q N 1.401 121.203 119.800 0.003 0.000 2.061 118 Q HA -0.187 4.155 4.340 0.004 0.000 0.204 118 Q C 1.666 177.662 176.000 -0.006 0.000 0.984 118 Q CA 1.876 57.645 55.803 -0.056 0.000 0.846 118 Q CB -0.150 28.580 28.738 -0.012 0.000 0.902 118 Q HN 0.384 nan 8.270 nan 0.000 0.421 119 E N -1.048 119.227 120.200 0.125 0.000 2.118 119 E HA -0.167 4.186 4.350 0.004 0.000 0.195 119 E C 1.843 178.540 176.600 0.162 0.000 0.992 119 E CA 0.916 57.444 56.400 0.213 0.000 0.804 119 E CB -0.412 29.376 29.700 0.146 0.000 0.741 119 E HN 0.589 nan 8.360 nan 0.000 0.458 120 G N 1.324 110.180 108.800 0.094 0.000 2.446 120 G HA2 -0.287 3.676 3.960 0.004 0.000 0.217 120 G HA3 -0.287 3.676 3.960 0.004 0.000 0.217 120 G C 1.537 176.500 174.900 0.105 0.000 1.168 120 G CA 0.582 45.736 45.100 0.088 0.000 0.771 120 G HN 0.102 nan 8.290 nan 0.000 0.551 121 R N -0.928 119.582 120.500 0.018 0.000 2.083 121 R HA -0.107 4.236 4.340 0.004 0.000 0.237 121 R C 2.375 178.713 176.300 0.064 0.000 1.137 121 R CA 1.506 57.586 56.100 -0.034 0.000 0.951 121 R CB -0.539 29.650 30.300 -0.184 0.000 0.851 121 R HN 0.432 nan 8.270 nan 0.000 0.434 122 Y N 0.537 120.901 120.300 0.106 0.000 2.114 122 Y HA -0.205 4.348 4.550 0.004 0.000 0.284 122 Y C 2.577 178.556 175.900 0.133 0.000 1.143 122 Y CA 1.106 59.266 58.100 0.100 0.000 1.135 122 Y CB -0.899 37.591 38.460 0.049 0.000 0.980 122 Y HN 0.117 nan 8.280 nan 0.000 0.499 123 A N -0.532 122.464 122.820 0.294 0.000 1.892 123 A HA -0.323 4.000 4.320 0.004 0.000 0.218 123 A C 2.150 179.877 177.584 0.238 0.000 1.188 123 A CA 2.021 54.189 52.037 0.219 0.000 0.631 123 A CB -1.626 17.472 19.000 0.163 0.000 0.822 123 A HN 0.601 nan 8.150 nan 0.000 0.447 124 Y N 0.140 120.512 120.300 0.119 0.000 2.151 124 Y HA -0.221 4.332 4.550 0.004 0.000 0.284 124 Y C 2.074 178.072 175.900 0.164 0.000 1.166 124 Y CA 1.806 59.969 58.100 0.105 0.000 1.163 124 Y CB -0.176 38.326 38.460 0.071 0.000 0.974 124 Y HN 0.202 nan 8.280 nan 0.000 0.511 125 L N -0.245 121.227 121.223 0.416 0.000 2.083 125 L HA -0.183 4.160 4.340 0.004 0.000 0.209 125 L C 2.604 179.690 176.870 0.360 0.000 1.083 125 L CA 1.837 56.925 54.840 0.413 0.000 0.752 125 L CB -1.748 40.539 42.059 0.381 0.000 0.899 125 L HN 0.459 nan 8.230 nan 0.000 0.433 126 A N -0.811 122.198 122.820 0.314 0.000 1.972 126 A HA -0.125 4.197 4.320 0.004 0.000 0.219 126 A C 2.273 180.097 177.584 0.400 0.000 1.169 126 A CA 1.546 53.825 52.037 0.403 0.000 0.635 126 A CB -0.478 18.724 19.000 0.338 0.000 0.810 126 A HN 0.273 nan 8.150 nan 0.000 0.446 127 V N -0.528 119.501 119.914 0.193 0.000 2.591 127 V HA -0.109 4.014 4.120 0.004 0.000 0.249 127 V C 2.875 178.935 176.094 -0.057 0.000 1.053 127 V CA 1.507 63.838 62.300 0.052 0.000 1.068 127 V CB -0.994 30.773 31.823 -0.095 0.000 0.689 127 V HN 0.565 nan 8.190 nan 0.000 0.462 128 A N -1.246 121.513 122.820 -0.102 0.000 2.066 128 A HA -0.170 4.153 4.320 0.004 0.000 0.218 128 A C 2.081 179.596 177.584 -0.115 0.000 1.157 128 A CA 1.534 53.417 52.037 -0.257 0.000 0.670 128 A CB -0.477 18.296 19.000 -0.379 0.000 0.804 128 A HN 0.643 nan 8.150 nan 0.000 0.453 129 Y N 0.469 120.844 120.300 0.125 0.000 2.479 129 Y HA -0.004 4.548 4.550 0.003 0.000 0.283 129 Y C 2.600 178.540 175.900 0.067 0.000 1.109 129 Y CA 1.342 59.580 58.100 0.231 0.000 1.239 129 Y CB 0.151 38.846 38.460 0.392 0.000 1.108 129 Y HN 0.351 nan 8.280 nan 0.000 0.548 130 S N -1.002 114.754 115.700 0.094 0.000 2.478 130 S HA 0.073 4.546 4.470 0.004 0.000 0.222 130 S C 1.275 175.842 174.600 -0.055 0.000 1.008 130 S CA 0.750 58.866 58.200 -0.140 0.000 0.928 130 S CB -0.158 62.855 63.200 -0.311 0.000 0.781 130 S HN 0.436 nan 8.310 nan 0.000 0.518 131 L N -0.464 120.713 121.223 -0.076 0.000 2.878 131 L HA 0.434 4.777 4.340 0.004 0.000 0.253 131 L C 0.382 177.154 176.870 -0.164 0.000 1.135 131 L CA -0.292 54.462 54.840 -0.143 0.000 0.943 131 L CB -0.022 41.935 42.059 -0.170 0.000 1.307 131 L HN 0.081 nan 8.230 nan 0.000 0.545 132 K N 1.430 121.722 120.400 -0.181 0.000 3.177 132 K HA -0.152 4.171 4.320 0.004 0.000 0.266 132 K C -2.050 174.448 176.600 -0.171 0.000 0.937 132 K CA -0.217 55.948 56.287 -0.202 0.000 0.702 132 K CB -1.111 31.281 32.500 -0.180 0.000 1.365 132 K HN 0.250 nan 8.250 nan 0.000 0.466 133 P HA -0.102 nan 4.420 nan 0.000 0.267 133 P C -0.422 176.818 177.300 -0.100 0.000 1.195 133 P CA 0.711 63.732 63.100 -0.132 0.000 0.773 133 P CB 0.578 32.192 31.700 -0.143 0.000 0.837 134 E N 0.190 120.352 120.200 -0.063 0.000 2.221 134 E HA 0.528 4.880 4.350 0.004 0.000 0.268 134 E C 0.538 177.134 176.600 -0.007 0.000 0.933 134 E CA -0.718 55.660 56.400 -0.036 0.000 0.809 134 E CB 1.308 30.989 29.700 -0.032 0.000 1.190 134 E HN 0.759 nan 8.360 nan 0.000 0.406 135 G N 1.845 110.651 108.800 0.009 0.000 2.645 135 G HA2 -0.234 3.729 3.960 0.004 0.000 0.239 135 G HA3 -0.234 3.729 3.960 0.004 0.000 0.239 135 G C -0.574 174.362 174.900 0.060 0.000 1.331 135 G CA -0.660 44.460 45.100 0.034 0.000 0.890 135 G HN 0.485 nan 8.290 nan 0.000 0.572 136 E N -0.333 119.918 120.200 0.086 0.000 2.344 136 E HA 0.483 4.836 4.350 0.004 0.000 0.270 136 E C 0.399 177.085 176.600 0.144 0.000 1.021 136 E CA -0.113 56.367 56.400 0.134 0.000 0.887 136 E CB 1.357 31.148 29.700 0.152 0.000 0.997 136 E HN 0.644 nan 8.360 nan 0.000 0.429 137 V N 2.182 122.199 119.914 0.172 0.000 2.769 137 V HA 0.349 4.472 4.120 0.004 0.000 0.312 137 V C -0.310 175.877 176.094 0.156 0.000 1.061 137 V CA -0.915 61.460 62.300 0.125 0.000 0.931 137 V CB 2.307 34.155 31.823 0.042 0.000 1.010 137 V HN 0.815 nan 8.190 nan 0.000 0.433 138 C N 4.583 123.895 119.300 0.020 0.000 2.383 138 C HA 0.687 5.149 4.460 0.004 0.000 0.330 138 C C -0.343 174.522 174.990 -0.208 0.000 1.168 138 C CA -0.338 58.560 59.018 -0.199 0.000 1.374 138 C CB 0.108 27.632 27.740 -0.361 0.000 2.014 138 C HN 0.706 nan 8.230 nan 0.000 0.439 139 V N 6.966 126.800 119.914 -0.133 0.000 2.488 139 V HA 0.297 4.420 4.120 0.004 0.000 0.277 139 V C 0.203 176.145 176.094 -0.252 0.000 1.046 139 V CA -0.057 62.174 62.300 -0.115 0.000 0.986 139 V CB 1.381 33.217 31.823 0.021 0.000 0.989 139 V HN 0.681 nan 8.190 nan 0.000 0.475 140 V N 4.700 124.440 119.914 -0.290 0.000 2.294 140 V HA 0.296 4.419 4.120 0.004 0.000 0.272 140 V C 0.115 176.031 176.094 -0.296 0.000 1.027 140 V CA -0.426 61.555 62.300 -0.533 0.000 0.823 140 V CB 1.321 32.790 31.823 -0.590 0.000 1.030 140 V HN 0.884 nan 8.190 nan 0.000 0.457 141 D N 4.866 125.097 120.400 -0.282 0.000 2.485 141 D HA 0.095 4.738 4.640 0.004 0.000 0.221 141 D C -0.159 176.065 176.300 -0.126 0.000 1.112 141 D CA -0.315 53.623 54.000 -0.103 0.000 0.911 141 D CB 1.115 41.899 40.800 -0.027 0.000 1.019 141 D HN 0.490 nan 8.370 nan 0.000 0.516 142 Q N 2.793 122.530 119.800 -0.106 0.000 2.295 142 Q HA 0.433 4.776 4.340 0.004 0.000 0.259 142 Q C -0.638 175.383 176.000 0.035 0.000 0.976 142 Q CA -0.370 55.367 55.803 -0.110 0.000 0.923 142 Q CB 1.332 29.897 28.738 -0.289 0.000 1.185 142 Q HN 0.592 nan 8.270 nan 0.000 0.410 143 G N 1.659 110.476 108.800 0.028 0.000 3.108 143 G HA2 0.519 4.482 3.960 0.004 0.000 0.268 143 G HA3 0.519 4.482 3.960 0.004 0.000 0.268 143 G C 0.427 175.360 174.900 0.055 0.000 1.361 143 G CA -0.171 44.958 45.100 0.049 0.000 1.047 143 G HN 0.606 nan 8.290 nan 0.000 0.540 144 G N -0.745 108.084 108.800 0.049 0.000 2.396 144 G HA2 0.204 4.167 3.960 0.004 0.000 0.214 144 G HA3 0.204 4.167 3.960 0.004 0.000 0.214 144 G C 1.530 176.459 174.900 0.048 0.000 1.166 144 G CA 1.560 46.689 45.100 0.048 0.000 0.793 144 G HN 0.987 nan 8.290 nan 0.000 0.533 145 G N -0.487 108.339 108.800 0.043 0.000 2.494 145 G HA2 0.350 4.313 3.960 0.004 0.000 0.216 145 G HA3 0.350 4.313 3.960 0.004 0.000 0.216 145 G C 0.628 175.560 174.900 0.054 0.000 1.140 145 G CA 1.407 46.532 45.100 0.043 0.000 0.801 145 G HN 1.184 nan 8.290 nan 0.000 0.536 146 S N -2.346 113.387 115.700 0.055 0.000 2.663 146 S HA 0.529 5.002 4.470 0.004 0.000 0.264 146 S C -1.270 173.361 174.600 0.051 0.000 1.112 146 S CA -0.670 57.569 58.200 0.065 0.000 0.823 146 S CB 1.437 64.678 63.200 0.069 0.000 1.111 146 S HN 0.071 nan 8.310 nan 0.000 0.476 147 T N 1.442 116.034 114.554 0.063 0.000 2.863 147 T HA 0.745 5.097 4.350 0.004 0.000 0.285 147 T C -1.395 173.338 174.700 0.056 0.000 1.009 147 T CA -0.448 61.658 62.100 0.010 0.000 0.989 147 T CB 1.555 70.415 68.868 -0.014 0.000 1.004 147 T HN 0.621 nan 8.240 nan 0.000 0.455 148 E N 1.206 121.376 120.200 -0.050 0.000 2.187 148 E HA 0.479 4.832 4.350 0.004 0.000 0.268 148 E C -1.442 175.067 176.600 -0.152 0.000 0.896 148 E CA -0.541 55.871 56.400 0.020 0.000 0.766 148 E CB 1.156 30.872 29.700 0.027 0.000 1.142 148 E HN 0.489 nan 8.360 nan 0.000 0.408 149 Y N 1.281 121.576 120.300 -0.008 0.000 2.331 149 Y HA 0.450 5.002 4.550 0.005 0.000 0.338 149 Y C -0.380 175.441 175.900 -0.132 0.000 0.976 149 Y CA -0.920 57.109 58.100 -0.119 0.000 1.137 149 Y CB 1.190 39.646 38.460 -0.007 0.000 1.172 149 Y HN 0.195 nan 8.280 nan 0.000 0.478 150 V N 5.302 125.110 119.914 -0.177 0.000 2.378 150 V HA 0.413 4.535 4.120 0.004 0.000 0.288 150 V C -0.713 175.306 176.094 -0.126 0.000 1.016 150 V CA -1.106 61.166 62.300 -0.047 0.000 0.840 150 V CB 0.403 32.274 31.823 0.080 0.000 0.994 150 V HN 0.432 nan 8.190 nan 0.000 0.431 151 F N 2.587 122.595 119.950 0.096 0.000 2.422 151 F HA 0.941 5.470 4.527 0.004 0.000 0.333 151 F C 0.895 176.700 175.800 0.008 0.000 1.095 151 F CA -0.216 57.859 58.000 0.125 0.000 1.038 151 F CB 2.104 41.177 39.000 0.121 0.000 1.156 151 F HN 0.731 nan 8.300 nan 0.000 0.483 152 G N 1.596 110.585 108.800 0.315 0.000 2.430 152 G HA2 0.448 4.411 3.960 0.004 0.000 0.300 152 G HA3 0.448 4.411 3.960 0.004 0.000 0.300 152 G C -2.276 172.803 174.900 0.297 0.000 1.330 152 G CA -0.964 44.261 45.100 0.208 0.000 0.813 152 G HN 0.512 nan 8.290 nan 0.000 0.487 153 K N -0.087 120.458 120.400 0.242 0.000 2.427 153 K HA 0.557 4.879 4.320 0.004 0.000 0.252 153 K C 0.809 177.504 176.600 0.158 0.000 0.931 153 K CA 0.384 56.773 56.287 0.170 0.000 0.793 153 K CB 1.635 34.203 32.500 0.112 0.000 1.211 153 K HN 1.932 nan 8.250 nan 0.000 0.426 154 G N 2.698 111.534 108.800 0.060 0.000 2.627 154 G HA2 -0.356 3.607 3.960 0.004 0.000 0.312 154 G HA3 -0.356 3.607 3.960 0.004 0.000 0.312 154 G C 0.095 174.998 174.900 0.004 0.000 1.299 154 G CA 0.693 45.765 45.100 -0.048 0.000 0.989 154 G HN 0.679 nan 8.290 nan 0.000 0.547 155 Y N 2.016 122.430 120.300 0.190 0.000 2.496 155 Y HA 0.360 4.913 4.550 0.004 0.000 0.313 155 Y C 1.491 177.530 175.900 0.231 0.000 1.184 155 Y CA 1.055 59.301 58.100 0.242 0.000 1.275 155 Y CB 0.160 38.722 38.460 0.171 0.000 1.103 155 Y HN 0.403 nan 8.280 nan 0.000 0.513 156 K N 0.903 121.491 120.400 0.313 0.000 2.265 156 K HA 0.484 4.807 4.320 0.004 0.000 0.267 156 K C -1.269 175.344 176.600 0.022 0.000 0.994 156 K CA -0.487 55.896 56.287 0.159 0.000 0.860 156 K CB 1.044 33.619 32.500 0.125 0.000 1.099 156 K HN -0.128 nan 8.250 nan 0.000 0.448 157 V N 6.389 126.228 119.914 -0.125 0.000 2.385 157 V HA 0.202 4.324 4.120 0.004 0.000 0.269 157 V C 1.268 177.290 176.094 -0.120 0.000 1.043 157 V CA -0.646 61.465 62.300 -0.316 0.000 0.906 157 V CB 1.008 32.599 31.823 -0.386 0.000 0.995 157 V HN 0.825 nan 8.190 nan 0.000 0.467 158 R N 2.880 123.348 120.500 -0.054 0.000 2.052 158 R HA 0.145 4.488 4.340 0.004 0.000 0.226 158 R C 0.680 176.992 176.300 0.020 0.000 1.145 158 R CA 0.820 56.929 56.100 0.015 0.000 0.952 158 R CB 0.310 30.654 30.300 0.073 0.000 0.847 158 R HN 0.853 nan 8.270 nan 0.000 0.431 159 E N -0.416 119.836 120.200 0.087 0.000 2.372 159 E HA 0.321 4.674 4.350 0.004 0.000 0.279 159 E C -1.802 174.925 176.600 0.212 0.000 0.946 159 E CA -0.477 55.988 56.400 0.109 0.000 0.769 159 E CB 2.251 31.987 29.700 0.059 0.000 1.230 159 E HN -0.183 nan 8.360 nan 0.000 0.442 160 V N 4.166 124.166 119.914 0.143 0.000 2.531 160 V HA 0.511 4.634 4.120 0.004 0.000 0.301 160 V C -0.773 175.421 176.094 0.167 0.000 1.034 160 V CA -0.612 61.782 62.300 0.156 0.000 0.865 160 V CB 1.337 33.199 31.823 0.066 0.000 0.995 160 V HN 0.559 nan 8.190 nan 0.000 0.424 161 I N 3.212 123.925 120.570 0.238 0.000 2.465 161 I HA 0.521 4.694 4.170 0.004 0.000 0.291 161 I C 0.092 176.332 176.117 0.205 0.000 1.014 161 I CA -0.046 61.375 61.300 0.201 0.000 1.093 161 I CB 2.192 40.328 38.000 0.226 0.000 1.267 161 I HN 0.532 nan 8.210 nan 0.000 0.431 162 S N 6.067 121.852 115.700 0.142 0.000 2.530 162 S HA 0.681 5.154 4.470 0.004 0.000 0.322 162 S C -0.871 173.801 174.600 0.119 0.000 1.085 162 S CA -0.492 57.788 58.200 0.132 0.000 1.096 162 S CB 0.236 63.491 63.200 0.092 0.000 0.988 162 S HN 0.318 nan 8.310 nan 0.000 0.466 163 L N 7.651 128.961 121.223 0.146 0.000 2.275 163 L HA 0.475 4.817 4.340 0.004 0.000 0.288 163 L C -1.209 175.727 176.870 0.110 0.000 1.046 163 L CA -2.017 52.892 54.840 0.114 0.000 0.805 163 L CB 0.842 42.969 42.059 0.114 0.000 1.193 163 L HN 0.423 nan 8.230 nan 0.000 0.426 164 P HA -0.140 nan 4.420 nan 0.000 0.229 164 P C 0.657 178.032 177.300 0.126 0.000 1.150 164 P CA 0.501 63.662 63.100 0.102 0.000 0.765 164 P CB -0.239 31.520 31.700 0.098 0.000 0.783 165 I N -1.007 119.658 120.570 0.158 0.000 3.113 165 I HA 0.211 4.384 4.170 0.004 0.000 0.318 165 I C 0.808 177.010 176.117 0.141 0.000 1.158 165 I CA -0.704 60.712 61.300 0.194 0.000 2.393 165 I CB -1.616 36.505 38.000 0.201 0.000 1.678 165 I HN -0.230 nan 8.210 nan 0.000 1.132 166 G N 4.003 112.871 108.800 0.114 0.000 2.349 166 G HA2 0.335 4.298 3.960 0.004 0.000 0.281 166 G HA3 0.335 4.298 3.960 0.004 0.000 0.281 166 G C 1.063 176.022 174.900 0.098 0.000 1.182 166 G CA -0.561 44.593 45.100 0.089 0.000 0.899 166 G HN 0.438 nan 8.290 nan 0.000 0.455 167 I N 3.182 123.815 120.570 0.105 0.000 2.227 167 I HA -0.240 3.933 4.170 0.004 0.000 0.250 167 I C 2.707 178.883 176.117 0.098 0.000 1.087 167 I CA 1.056 62.431 61.300 0.123 0.000 1.352 167 I CB -0.958 37.114 38.000 0.119 0.000 1.043 167 I HN 0.319 nan 8.210 nan 0.000 0.425 168 V N 2.067 122.022 119.914 0.068 0.000 2.229 168 V HA -0.285 3.837 4.120 0.004 0.000 0.243 168 V C 2.129 178.242 176.094 0.031 0.000 1.042 168 V CA 2.415 64.743 62.300 0.047 0.000 1.000 168 V CB -1.137 30.706 31.823 0.032 0.000 0.637 168 V HN 0.560 nan 8.190 nan 0.000 0.446 169 N N 0.801 119.513 118.700 0.021 0.000 2.166 169 N HA -0.187 4.555 4.740 0.004 0.000 0.186 169 N C 1.867 177.362 175.510 -0.026 0.000 1.019 169 N CA 1.064 54.106 53.050 -0.013 0.000 0.856 169 N CB -0.354 38.124 38.487 -0.015 0.000 0.993 169 N HN 0.364 nan 8.380 nan 0.000 0.426 170 L N 1.493 122.740 121.223 0.040 0.000 2.131 170 L HA -0.058 4.285 4.340 0.004 0.000 0.210 170 L C 2.030 178.919 176.870 0.031 0.000 1.092 170 L CA 1.649 56.554 54.840 0.108 0.000 0.759 170 L CB -0.686 41.495 42.059 0.204 0.000 0.903 170 L HN 0.130 nan 8.230 nan 0.000 0.435 171 T N -1.256 113.293 114.554 -0.008 0.000 2.942 171 T HA -0.082 4.270 4.350 0.004 0.000 0.265 171 T C 1.763 176.448 174.700 -0.024 0.000 1.062 171 T CA 0.835 62.911 62.100 -0.041 0.000 1.139 171 T CB -0.048 68.903 68.868 0.138 0.000 0.883 171 T HN 0.257 nan 8.240 nan 0.000 0.468 172 E N 0.955 121.134 120.200 -0.034 0.000 2.072 172 E HA -0.063 4.290 4.350 0.004 0.000 0.190 172 E C 2.354 178.880 176.600 -0.124 0.000 0.982 172 E CA 1.078 57.450 56.400 -0.047 0.000 0.803 172 E CB -0.325 29.345 29.700 -0.050 0.000 0.755 172 E HN 0.414 nan 8.360 nan 0.000 0.453 173 T N 0.544 114.955 114.554 -0.237 0.000 2.588 173 T HA -0.124 4.229 4.350 0.004 0.000 0.261 173 T C 1.768 176.148 174.700 -0.534 0.000 1.069 173 T CA 1.668 63.483 62.100 -0.477 0.000 1.172 173 T CB -0.557 67.825 68.868 -0.810 0.000 0.863 173 T HN 0.116 nan 8.240 nan 0.000 0.408 174 F N 0.191 119.990 119.950 -0.252 0.000 2.293 174 F HA 0.237 4.767 4.527 0.004 0.000 0.297 174 F C 0.455 176.238 175.800 -0.028 0.000 1.089 174 F CA -0.020 57.860 58.000 -0.199 0.000 1.377 174 F CB -0.305 38.539 39.000 -0.261 0.000 1.051 174 F HN 0.053 nan 8.300 nan 0.000 0.511 175 F N 1.342 121.373 119.950 0.134 0.000 2.371 175 F HA 0.378 4.908 4.527 0.004 0.000 0.363 175 F C 1.010 176.819 175.800 0.015 0.000 1.122 175 F CA -1.517 56.513 58.000 0.049 0.000 1.129 175 F CB 0.643 39.641 39.000 -0.004 0.000 1.173 175 F HN -0.220 nan 8.300 nan 0.000 0.489 176 K N 1.921 122.441 120.400 0.199 0.000 2.355 176 K HA 0.191 4.514 4.320 0.004 0.000 0.198 176 K C 0.108 176.752 176.600 0.073 0.000 1.039 176 K CA 0.271 56.617 56.287 0.098 0.000 1.075 176 K CB 0.696 33.234 32.500 0.063 0.000 0.870 176 K HN 0.653 nan 8.250 nan 0.000 0.540 177 Q N 0.351 120.197 119.800 0.076 0.000 2.397 177 Q HA 0.241 4.583 4.340 0.004 0.000 0.275 177 Q C -1.552 174.445 176.000 -0.006 0.000 1.090 177 Q CA -0.666 55.155 55.803 0.030 0.000 0.809 177 Q CB 2.335 31.086 28.738 0.023 0.000 1.362 177 Q HN -0.142 nan 8.270 nan 0.000 0.431 178 D N 2.868 123.256 120.400 -0.019 0.000 2.454 178 D HA 0.309 4.951 4.640 0.004 0.000 0.247 178 D C -2.337 173.935 176.300 -0.047 0.000 1.129 178 D CA -1.779 52.192 54.000 -0.048 0.000 0.877 178 D CB 1.227 42.010 40.800 -0.029 0.000 1.082 178 D HN 0.136 nan 8.370 nan 0.000 0.537 179 P HA 0.298 nan 4.420 nan 0.000 0.274 179 P C -2.617 174.606 177.300 -0.128 0.000 1.246 179 P CA -1.271 61.751 63.100 -0.130 0.000 0.795 179 P CB 0.381 32.005 31.700 -0.126 0.000 1.006 180 P HA 0.053 nan 4.420 nan 0.000 0.274 180 P C 0.033 177.297 177.300 -0.060 0.000 1.256 180 P CA 0.113 63.126 63.100 -0.144 0.000 0.795 180 P CB 0.189 31.672 31.700 -0.362 0.000 1.038 181 T N -2.826 111.745 114.554 0.028 0.000 2.874 181 T HA 0.196 4.548 4.350 0.004 0.000 0.281 181 T C 1.228 175.983 174.700 0.091 0.000 0.994 181 T CA -0.390 61.742 62.100 0.054 0.000 1.015 181 T CB 0.571 69.483 68.868 0.074 0.000 1.028 181 T HN 0.364 nan 8.240 nan 0.000 0.523 182 E N 0.380 120.637 120.200 0.095 0.000 2.118 182 E HA -0.162 4.191 4.350 0.004 0.000 0.195 182 E C 2.127 178.831 176.600 0.173 0.000 0.992 182 E CA 1.453 57.932 56.400 0.133 0.000 0.804 182 E CB 0.002 29.767 29.700 0.108 0.000 0.741 182 E HN 0.760 nan 8.360 nan 0.000 0.458 183 E N 0.851 121.142 120.200 0.153 0.000 2.031 183 E HA -0.213 4.140 4.350 0.004 0.000 0.193 183 E C 2.073 178.811 176.600 0.231 0.000 0.994 183 E CA 1.052 57.554 56.400 0.171 0.000 0.800 183 E CB -0.098 29.684 29.700 0.136 0.000 0.752 183 E HN 0.320 nan 8.360 nan 0.000 0.447 184 E N 0.534 120.880 120.200 0.243 0.000 2.086 184 E HA -0.210 4.143 4.350 0.004 0.000 0.200 184 E C 2.248 179.118 176.600 0.451 0.000 1.012 184 E CA 1.577 58.184 56.400 0.345 0.000 0.812 184 E CB -0.164 29.749 29.700 0.354 0.000 0.743 184 E HN 0.088 nan 8.360 nan 0.000 0.453 185 V N 1.490 121.648 119.914 0.406 0.000 2.490 185 V HA -0.252 3.871 4.120 0.004 0.000 0.250 185 V C 2.310 178.718 176.094 0.525 0.000 1.061 185 V CA 1.627 64.213 62.300 0.477 0.000 1.064 185 V CB -0.464 31.601 31.823 0.403 0.000 0.670 185 V HN 0.204 nan 8.190 nan 0.000 0.461 186 K N 0.117 120.761 120.400 0.407 0.000 2.031 186 K HA -0.115 4.208 4.320 0.004 0.000 0.205 186 K C 2.462 179.245 176.600 0.305 0.000 1.049 186 K CA 1.237 57.739 56.287 0.360 0.000 0.939 186 K CB -0.094 32.556 32.500 0.251 0.000 0.717 186 K HN 0.355 nan 8.250 nan 0.000 0.438 187 R N -0.352 120.320 120.500 0.286 0.000 2.120 187 R HA -0.143 4.200 4.340 0.004 0.000 0.234 187 R C 2.232 178.574 176.300 0.070 0.000 1.123 187 R CA 1.308 57.563 56.100 0.258 0.000 0.975 187 R CB -0.371 30.152 30.300 0.372 0.000 0.866 187 R HN 0.227 nan 8.270 nan 0.000 0.446 188 F N 0.652 120.498 119.950 -0.173 0.000 2.095 188 F HA -0.205 4.324 4.527 0.004 0.000 0.298 188 F C 1.650 177.180 175.800 -0.450 0.000 1.104 188 F CA 1.466 59.049 58.000 -0.694 0.000 1.232 188 F CB -0.235 38.545 39.000 -0.367 0.000 0.987 188 F HN -0.156 nan 8.300 nan 0.000 0.475 189 F N 1.000 120.903 119.950 -0.078 0.000 2.367 189 F HA -0.027 4.503 4.527 0.004 0.000 0.298 189 F C 2.360 178.065 175.800 -0.157 0.000 1.094 189 F CA 1.137 59.038 58.000 -0.165 0.000 1.409 189 F CB -0.768 38.256 39.000 0.040 0.000 1.064 189 F HN 0.054 nan 8.300 nan 0.000 0.528 190 E N -0.391 119.869 120.200 0.100 0.000 2.031 190 E HA -0.250 4.103 4.350 0.004 0.000 0.193 190 E C 2.120 178.712 176.600 -0.013 0.000 0.994 190 E CA 1.517 57.956 56.400 0.064 0.000 0.800 190 E CB -0.534 29.230 29.700 0.107 0.000 0.752 190 E HN 0.366 nan 8.360 nan 0.000 0.447 191 F N 1.760 121.587 119.950 -0.205 0.000 2.025 191 F HA -0.265 4.265 4.527 0.004 0.000 0.297 191 F C 2.189 177.824 175.800 -0.275 0.000 1.132 191 F CA 1.229 59.086 58.000 -0.238 0.000 1.191 191 F CB -0.604 38.132 39.000 -0.439 0.000 0.963 191 F HN -0.064 nan 8.300 nan 0.000 0.481 192 L N 0.870 121.750 121.223 -0.572 0.000 2.064 192 L HA -0.285 4.057 4.340 0.004 0.000 0.216 192 L C 2.523 179.160 176.870 -0.388 0.000 1.077 192 L CA 2.008 56.504 54.840 -0.573 0.000 0.766 192 L CB -1.045 40.699 42.059 -0.525 0.000 0.890 192 L HN 0.249 nan 8.230 nan 0.000 0.435 193 E N -0.477 119.584 120.200 -0.232 0.000 2.023 193 E HA -0.284 4.069 4.350 0.004 0.000 0.196 193 E C 2.203 178.682 176.600 -0.202 0.000 1.003 193 E CA 1.476 57.788 56.400 -0.146 0.000 0.809 193 E CB -0.239 29.420 29.700 -0.068 0.000 0.755 193 E HN 0.482 nan 8.360 nan 0.000 0.449 194 K N 0.624 120.884 120.400 -0.233 0.000 2.015 194 K HA -0.219 4.104 4.320 0.004 0.000 0.216 194 K C 1.966 178.396 176.600 -0.284 0.000 1.052 194 K CA 1.688 57.845 56.287 -0.218 0.000 0.937 194 K CB -0.026 32.366 32.500 -0.181 0.000 0.719 194 K HN -0.085 nan 8.250 nan 0.000 0.446 195 E N 0.537 120.446 120.200 -0.484 0.000 2.153 195 E HA -0.149 4.203 4.350 0.004 0.000 0.194 195 E C 2.000 178.418 176.600 -0.303 0.000 0.988 195 E CA 0.765 56.906 56.400 -0.431 0.000 0.811 195 E CB -0.110 29.184 29.700 -0.677 0.000 0.746 195 E HN 0.246 nan 8.360 nan 0.000 0.466 196 L N 0.564 121.614 121.223 -0.288 0.000 2.240 196 L HA -0.008 4.335 4.340 0.004 0.000 0.211 196 L C 2.114 178.873 176.870 -0.184 0.000 1.106 196 L CA 1.054 55.766 54.840 -0.213 0.000 0.793 196 L CB -0.442 41.542 42.059 -0.125 0.000 0.927 196 L HN -0.076 nan 8.230 nan 0.000 0.446 197 S N -0.617 114.979 115.700 -0.174 0.000 2.469 197 S HA -0.177 4.295 4.470 0.004 0.000 0.238 197 S C 1.787 176.280 174.600 -0.179 0.000 0.998 197 S CA 0.908 59.008 58.200 -0.167 0.000 0.957 197 S CB -0.223 62.895 63.200 -0.137 0.000 0.764 197 S HN 0.459 nan 8.310 nan 0.000 0.514 198 K N 1.015 121.312 120.400 -0.172 0.000 2.288 198 K HA -0.009 4.314 4.320 0.004 0.000 0.201 198 K C 1.822 178.328 176.600 -0.157 0.000 1.048 198 K CA 1.269 57.466 56.287 -0.150 0.000 0.956 198 K CB -0.184 32.240 32.500 -0.127 0.000 0.746 198 K HN 0.475 nan 8.250 nan 0.000 0.461 199 V N -1.329 118.476 119.914 -0.183 0.000 3.650 199 V HA 0.120 4.243 4.120 0.004 0.000 0.271 199 V C 0.648 176.628 176.094 -0.189 0.000 1.281 199 V CA -0.348 61.887 62.300 -0.107 0.000 1.120 199 V CB -0.540 31.218 31.823 -0.108 0.000 0.856 199 V HN 0.042 nan 8.190 nan 0.000 0.443 200 K N 2.370 122.525 120.400 -0.407 0.000 2.440 200 K HA 0.076 4.398 4.320 0.004 0.000 0.275 200 K C -0.241 176.085 176.600 -0.458 0.000 1.082 200 K CA 0.770 56.654 56.287 -0.670 0.000 1.135 200 K CB 0.058 32.285 32.500 -0.456 0.000 0.864 200 K HN 0.579 nan 8.250 nan 0.000 0.479 201 K N 4.396 124.526 120.400 -0.449 0.000 2.512 201 K HA 0.356 4.678 4.320 0.004 0.000 0.263 201 K C -2.717 173.858 176.600 -0.042 0.000 0.966 201 K CA -2.072 54.086 56.287 -0.214 0.000 0.851 201 K CB 1.988 34.307 32.500 -0.302 0.000 1.395 201 K HN 0.344 nan 8.250 nan 0.000 0.440 202 P HA 0.087 nan 4.420 nan 0.000 0.276 202 P C -1.087 176.308 177.300 0.158 0.000 1.264 202 P CA -0.470 62.665 63.100 0.058 0.000 0.769 202 P CB 0.611 32.322 31.700 0.018 0.000 0.840 203 V N 0.217 120.264 119.914 0.222 0.000 3.102 203 V HA 0.536 4.658 4.120 0.004 0.000 0.312 203 V C 0.041 176.236 176.094 0.167 0.000 1.135 203 V CA -0.552 61.896 62.300 0.247 0.000 1.022 203 V CB 2.607 34.647 31.823 0.361 0.000 1.056 203 V HN 0.225 nan 8.190 nan 0.000 0.436 204 D N 0.781 121.260 120.400 0.132 0.000 2.525 204 D HA 0.142 4.784 4.640 0.004 0.000 0.248 204 D C 0.751 177.095 176.300 0.073 0.000 1.000 204 D CA 1.731 55.784 54.000 0.087 0.000 0.923 204 D CB 0.855 41.693 40.800 0.063 0.000 1.101 204 D HN 0.887 nan 8.370 nan 0.000 0.493 205 T N -0.454 114.139 114.554 0.066 0.000 2.890 205 T HA 0.626 4.978 4.350 0.004 0.000 0.295 205 T C -0.261 174.447 174.700 0.014 0.000 0.993 205 T CA -0.643 61.476 62.100 0.030 0.000 0.979 205 T CB 1.283 70.150 68.868 -0.002 0.000 0.967 205 T HN -0.130 nan 8.240 nan 0.000 0.441 206 I N 3.517 124.086 120.570 -0.001 0.000 2.304 206 I HA 0.375 4.547 4.170 0.004 0.000 0.291 206 I C -0.227 175.858 176.117 -0.054 0.000 1.018 206 I CA -1.018 60.249 61.300 -0.054 0.000 1.260 206 I CB 1.424 39.377 38.000 -0.078 0.000 1.390 206 I HN 0.423 nan 8.210 nan 0.000 0.475 207 V N 5.783 125.653 119.914 -0.074 0.000 2.439 207 V HA 0.484 4.606 4.120 0.004 0.000 0.282 207 V C 0.762 176.838 176.094 -0.030 0.000 1.039 207 V CA -0.517 61.745 62.300 -0.063 0.000 0.913 207 V CB 1.440 33.211 31.823 -0.087 0.000 0.983 207 V HN 0.860 nan 8.190 nan 0.000 0.460 208 G N 4.219 113.019 108.800 0.000 0.000 2.348 208 G HA2 0.615 4.577 3.960 0.004 0.000 0.312 208 G HA3 0.615 4.577 3.960 0.004 0.000 0.312 208 G C -1.204 173.737 174.900 0.067 0.000 1.126 208 G CA -0.229 44.916 45.100 0.075 0.000 0.865 208 G HN 0.441 nan 8.290 nan 0.000 0.474 209 L N 0.853 122.172 121.223 0.159 0.000 2.327 209 L HA 0.926 5.268 4.340 0.004 0.000 0.258 209 L C 0.507 177.486 176.870 0.181 0.000 1.024 209 L CA 0.577 55.496 54.840 0.132 0.000 0.825 209 L CB 1.994 44.112 42.059 0.098 0.000 1.386 209 L HN 1.358 nan 8.230 nan 0.000 0.417 210 G N 0.521 109.395 108.800 0.122 0.000 2.629 210 G HA2 0.129 4.091 3.960 0.004 0.000 0.686 210 G HA3 0.129 4.091 3.960 0.004 0.000 0.686 210 G C 0.510 175.450 174.900 0.067 0.000 1.232 210 G CA -0.201 44.965 45.100 0.110 0.000 0.803 210 G HN 1.156 nan 8.290 nan 0.000 0.638 211 G N -0.601 108.222 108.800 0.039 0.000 2.469 211 G HA2 -0.068 3.895 3.960 0.004 0.000 0.219 211 G HA3 -0.068 3.895 3.960 0.004 0.000 0.219 211 G C 1.890 176.786 174.900 -0.007 0.000 1.150 211 G CA 2.625 47.719 45.100 -0.009 0.000 0.763 211 G HN 1.329 nan 8.290 nan 0.000 0.561 212 T N 1.025 115.609 114.554 0.049 0.000 2.622 212 T HA -0.156 4.196 4.350 0.004 0.000 0.266 212 T C 2.274 176.939 174.700 -0.059 0.000 1.047 212 T CA 1.267 63.395 62.100 0.046 0.000 1.159 212 T CB -0.218 68.767 68.868 0.195 0.000 0.863 212 T HN 0.163 nan 8.240 nan 0.000 0.422 213 I N 1.707 122.183 120.570 -0.157 0.000 2.454 213 I HA -0.133 4.040 4.170 0.004 0.000 0.254 213 I C 2.402 178.411 176.117 -0.180 0.000 1.156 213 I CA 1.345 62.412 61.300 -0.388 0.000 1.433 213 I CB -0.460 37.081 38.000 -0.765 0.000 1.082 213 I HN 0.394 nan 8.210 nan 0.000 0.432 214 T N -4.230 110.288 114.554 -0.061 0.000 3.014 214 T HA -0.036 4.316 4.350 0.004 0.000 0.263 214 T C 1.805 176.543 174.700 0.063 0.000 1.078 214 T CA 1.294 63.423 62.100 0.049 0.000 1.135 214 T CB -0.760 68.182 68.868 0.123 0.000 0.895 214 T HN 0.206 nan 8.240 nan 0.000 0.480 215 T N 2.162 116.698 114.554 -0.029 0.000 2.777 215 T HA 0.102 4.455 4.350 0.004 0.000 0.266 215 T C 1.699 176.317 174.700 -0.136 0.000 1.040 215 T CA 0.614 62.684 62.100 -0.050 0.000 1.141 215 T CB -0.418 68.402 68.868 -0.080 0.000 0.868 215 T HN 0.104 nan 8.240 nan 0.000 0.444 216 L N 1.120 122.230 121.223 -0.189 0.000 2.131 216 L HA 0.099 4.442 4.340 0.004 0.000 0.210 216 L C 2.574 179.250 176.870 -0.323 0.000 1.092 216 L CA 1.345 55.991 54.840 -0.323 0.000 0.759 216 L CB -1.015 40.895 42.059 -0.249 0.000 0.903 216 L HN 0.224 nan 8.230 nan 0.000 0.435 217 A N -1.034 121.703 122.820 -0.138 0.000 1.872 217 A HA -0.065 4.257 4.320 0.004 0.000 0.214 217 A C 2.463 180.055 177.584 0.014 0.000 1.187 217 A CA 1.521 53.551 52.037 -0.012 0.000 0.614 217 A CB -1.021 18.044 19.000 0.108 0.000 0.826 217 A HN 0.413 nan 8.150 nan 0.000 0.442 218 A N -0.532 122.312 122.820 0.040 0.000 1.917 218 A HA -0.083 4.240 4.320 0.004 0.000 0.219 218 A C 2.057 179.631 177.584 -0.017 0.000 1.182 218 A CA 1.846 53.929 52.037 0.076 0.000 0.633 218 A CB -0.633 18.473 19.000 0.177 0.000 0.819 218 A HN 0.400 nan 8.150 nan 0.000 0.448 219 L N -0.230 120.849 121.223 -0.240 0.000 1.943 219 L HA -0.172 4.171 4.340 0.004 0.000 0.215 219 L C 2.498 179.136 176.870 -0.385 0.000 1.074 219 L CA 2.206 56.731 54.840 -0.524 0.000 0.759 219 L CB -0.942 40.259 42.059 -1.430 0.000 0.888 219 L HN 0.346 nan 8.230 nan 0.000 0.433 220 E N -1.261 118.602 120.200 -0.563 0.000 2.267 220 E HA -0.204 4.148 4.350 0.004 0.000 0.197 220 E C 1.112 177.512 176.600 -0.334 0.000 0.998 220 E CA 1.079 57.405 56.400 -0.123 0.000 0.830 220 E CB 0.011 29.504 29.700 -0.345 0.000 0.751 220 E HN 0.563 nan 8.360 nan 0.000 0.491 221 Y N -0.064 120.294 120.300 0.096 0.000 2.660 221 Y HA 0.231 4.784 4.550 0.005 0.000 0.254 221 Y C 0.015 175.964 175.900 0.082 0.000 1.176 221 Y CA -0.523 57.623 58.100 0.077 0.000 1.195 221 Y CB -0.595 37.879 38.460 0.023 0.000 1.190 221 Y HN -0.006 nan 8.280 nan 0.000 0.535 222 N N -0.570 118.251 118.700 0.201 0.000 2.716 222 N HA -0.164 4.579 4.740 0.004 0.000 0.250 222 N C -1.109 174.506 175.510 0.174 0.000 1.033 222 N CA 0.220 53.384 53.050 0.190 0.000 0.727 222 N CB -1.174 37.414 38.487 0.169 0.000 0.950 222 N HN -0.032 nan 8.380 nan 0.000 0.541 223 V N 1.612 121.622 119.914 0.160 0.000 2.304 223 V HA 0.086 4.209 4.120 0.004 0.000 0.262 223 V C 0.727 176.913 176.094 0.154 0.000 1.061 223 V CA -0.362 62.001 62.300 0.106 0.000 0.872 223 V CB 0.265 32.099 31.823 0.019 0.000 1.077 223 V HN 0.294 nan 8.190 nan 0.000 0.480 224 Y N 8.161 128.501 120.300 0.066 0.000 2.226 224 Y HA 0.296 4.849 4.550 0.005 0.000 0.275 224 Y C -1.262 174.693 175.900 0.091 0.000 1.087 224 Y CA 0.004 58.154 58.100 0.083 0.000 1.086 224 Y CB -0.563 37.939 38.460 0.070 0.000 1.026 224 Y HN 0.448 nan 8.280 nan 0.000 0.484 225 P HA -0.101 nan 4.420 nan 0.000 0.259 225 P C -1.073 176.083 177.300 -0.240 0.000 1.211 225 P CA 0.364 63.120 63.100 -0.574 0.000 0.810 225 P CB -0.788 30.764 31.700 -0.246 0.000 0.815 226 Y N 3.593 123.723 120.300 -0.282 0.000 2.865 226 Y HA -0.042 4.511 4.550 0.004 0.000 0.338 226 Y C 0.348 176.201 175.900 -0.078 0.000 1.269 226 Y CA 0.846 58.870 58.100 -0.128 0.000 1.585 226 Y CB 0.011 38.413 38.460 -0.096 0.000 1.224 226 Y HN 0.367 nan 8.280 nan 0.000 0.554 227 D N 8.418 128.454 120.400 -0.607 0.000 2.696 227 D HA 0.317 4.959 4.640 0.004 0.000 0.251 227 D C -2.783 173.175 176.300 -0.571 0.000 1.188 227 D CA -2.274 51.493 54.000 -0.388 0.000 0.876 227 D CB 1.797 42.466 40.800 -0.219 0.000 1.334 227 D HN 0.249 nan 8.370 nan 0.000 0.540 228 P HA 0.156 nan 4.420 nan 0.000 0.214 228 P C -0.361 176.887 177.300 -0.086 0.000 1.807 228 P CA 0.221 63.227 63.100 -0.156 0.000 0.921 228 P CB 0.434 32.196 31.700 0.103 0.000 1.835 229 Q N -0.533 119.192 119.800 -0.125 0.000 2.010 229 Q HA 0.144 4.486 4.340 0.004 0.000 0.215 229 Q C 1.293 177.229 176.000 -0.108 0.000 0.697 229 Q CA -0.029 55.723 55.803 -0.085 0.000 0.855 229 Q CB 0.438 29.126 28.738 -0.083 0.000 1.235 229 Q HN 0.197 nan 8.270 nan 0.000 0.442 230 K N 0.359 120.670 120.400 -0.149 0.000 2.444 230 K HA 0.132 4.455 4.320 0.004 0.000 0.193 230 K C 1.220 177.726 176.600 -0.156 0.000 1.024 230 K CA 0.367 56.561 56.287 -0.155 0.000 1.077 230 K CB 0.994 33.413 32.500 -0.135 0.000 0.833 230 K HN -0.048 nan 8.250 nan 0.000 0.517 231 V N -0.994 118.839 119.914 -0.134 0.000 3.029 231 V HA -0.004 4.118 4.120 0.004 0.000 0.230 231 V C 0.488 176.575 176.094 -0.012 0.000 1.254 231 V CA -0.033 62.233 62.300 -0.056 0.000 1.276 231 V CB -0.092 31.695 31.823 -0.060 0.000 1.080 231 V HN 0.236 nan 8.190 nan 0.000 0.495 232 H N 1.168 120.181 119.070 -0.094 0.000 3.001 232 H HA 0.373 4.932 4.556 0.004 0.000 0.334 232 H C 1.251 176.503 175.328 -0.127 0.000 1.034 232 H CA 1.167 57.155 56.048 -0.099 0.000 1.420 232 H CB 0.401 30.076 29.762 -0.144 0.000 1.405 232 H HN 0.476 nan 8.280 nan 0.000 0.593 233 G N 3.710 112.128 108.800 -0.636 0.000 2.168 233 G HA2 -0.266 3.696 3.960 0.004 0.000 0.263 233 G HA3 -0.266 3.696 3.960 0.004 0.000 0.263 233 G C 0.238 174.989 174.900 -0.249 0.000 0.977 233 G CA 0.322 45.144 45.100 -0.462 0.000 0.659 233 G HN 0.600 nan 8.290 nan 0.000 0.533 234 K N 0.065 120.353 120.400 -0.187 0.000 2.126 234 K HA 0.580 4.903 4.320 0.004 0.000 0.257 234 K C 0.814 177.397 176.600 -0.028 0.000 1.007 234 K CA -0.378 55.829 56.287 -0.134 0.000 0.928 234 K CB 1.702 34.140 32.500 -0.104 0.000 1.013 234 K HN 0.161 nan 8.250 nan 0.000 0.473 235 V N 1.929 121.870 119.914 0.045 0.000 2.837 235 V HA 0.475 4.598 4.120 0.004 0.000 0.310 235 V C 0.256 176.436 176.094 0.144 0.000 1.059 235 V CA -0.919 61.424 62.300 0.072 0.000 1.004 235 V CB 1.145 33.006 31.823 0.063 0.000 1.045 235 V HN 0.527 nan 8.190 nan 0.000 0.465 236 L N 2.626 123.895 121.223 0.077 0.000 2.563 236 L HA 0.304 4.646 4.340 0.004 0.000 0.259 236 L C 0.324 177.229 176.870 0.058 0.000 1.034 236 L CA -0.270 54.603 54.840 0.055 0.000 0.899 236 L CB 1.935 43.994 42.059 -0.000 0.000 1.159 236 L HN 0.950 nan 8.230 nan 0.000 0.456 237 T N -1.943 112.655 114.554 0.074 0.000 2.795 237 T HA -0.045 4.307 4.350 0.004 0.000 0.314 237 T C 1.151 175.921 174.700 0.117 0.000 1.069 237 T CA 0.277 62.437 62.100 0.100 0.000 1.071 237 T CB 0.768 69.694 68.868 0.095 0.000 0.988 237 T HN 0.432 nan 8.240 nan 0.000 0.543 238 Y N 1.981 122.307 120.300 0.044 0.000 2.207 238 Y HA 0.019 4.571 4.550 0.004 0.000 0.287 238 Y C 2.384 178.311 175.900 0.045 0.000 1.156 238 Y CA 2.142 60.271 58.100 0.049 0.000 1.182 238 Y CB -0.899 37.583 38.460 0.038 0.000 0.979 238 Y HN 0.849 nan 8.280 nan 0.000 0.521 239 G N -0.350 108.556 108.800 0.177 0.000 2.453 239 G HA2 -0.292 3.670 3.960 0.004 0.000 0.215 239 G HA3 -0.292 3.670 3.960 0.004 0.000 0.215 239 G C 1.384 176.284 174.900 0.000 0.000 1.201 239 G CA 1.019 46.173 45.100 0.091 0.000 0.784 239 G HN 0.515 nan 8.290 nan 0.000 0.545 240 Q N -0.053 119.755 119.800 0.013 0.000 2.152 240 Q HA -0.099 4.244 4.340 0.004 0.000 0.206 240 Q C 2.592 178.625 176.000 0.055 0.000 0.985 240 Q CA 1.295 57.107 55.803 0.015 0.000 0.863 240 Q CB -0.288 28.466 28.738 0.027 0.000 0.904 240 Q HN 0.554 nan 8.270 nan 0.000 0.422 241 I N 0.667 121.242 120.570 0.008 0.000 2.202 241 I HA -0.241 3.932 4.170 0.004 0.000 0.242 241 I C 2.523 178.648 176.117 0.013 0.000 1.091 241 I CA 1.035 62.345 61.300 0.016 0.000 1.368 241 I CB -0.278 37.681 38.000 -0.067 0.000 1.058 241 I HN 0.139 nan 8.210 nan 0.000 0.410 242 K N 1.592 121.910 120.400 -0.136 0.000 2.283 242 K HA -0.223 4.100 4.320 0.004 0.000 0.202 242 K C 2.151 178.757 176.600 0.011 0.000 1.048 242 K CA 1.169 57.405 56.287 -0.084 0.000 0.948 242 K CB 0.032 32.422 32.500 -0.183 0.000 0.742 242 K HN 0.183 nan 8.250 nan 0.000 0.458 243 K N -0.181 120.186 120.400 -0.054 0.000 2.026 243 K HA -0.175 4.147 4.320 0.004 0.000 0.208 243 K C 1.808 178.243 176.600 -0.274 0.000 1.048 243 K CA 1.290 57.467 56.287 -0.182 0.000 0.929 243 K CB -0.133 32.193 32.500 -0.291 0.000 0.713 243 K HN 0.261 nan 8.250 nan 0.000 0.439 244 W N 0.380 121.563 121.300 -0.195 0.000 2.518 244 W HA -0.106 4.557 4.660 0.005 0.000 0.273 244 W C 1.844 178.177 176.519 -0.310 0.000 1.247 244 W CA 0.404 57.519 57.345 -0.384 0.000 1.288 244 W CB -0.433 28.805 29.460 -0.371 0.000 1.107 244 W HN 0.101 nan 8.180 nan 0.000 0.586 245 F N 1.934 121.913 119.950 0.049 0.000 2.134 245 F HA -0.235 4.294 4.527 0.004 0.000 0.299 245 F C 1.923 177.737 175.800 0.024 0.000 1.097 245 F CA 2.061 60.121 58.000 0.099 0.000 1.264 245 F CB -0.500 38.580 39.000 0.132 0.000 1.001 245 F HN -0.303 nan 8.300 nan 0.000 0.479 246 D N -0.270 120.153 120.400 0.038 0.000 2.104 246 D HA -0.158 4.484 4.640 0.004 0.000 0.194 246 D C 2.292 178.481 176.300 -0.186 0.000 0.994 246 D CA 2.018 55.985 54.000 -0.056 0.000 0.830 246 D CB -0.805 39.979 40.800 -0.026 0.000 0.959 246 D HN 0.268 nan 8.370 nan 0.000 0.452 247 T N 1.077 115.452 114.554 -0.297 0.000 2.555 247 T HA -0.191 4.161 4.350 0.004 0.000 0.264 247 T C 1.832 176.395 174.700 -0.227 0.000 1.083 247 T CA 1.256 63.144 62.100 -0.355 0.000 1.179 247 T CB -0.658 67.803 68.868 -0.678 0.000 0.863 247 T HN 0.021 nan 8.240 nan 0.000 0.412 248 F N 2.421 122.276 119.950 -0.159 0.000 2.091 248 F HA -0.106 4.424 4.527 0.004 0.000 0.299 248 F C 2.374 178.010 175.800 -0.273 0.000 1.103 248 F CA 1.129 59.011 58.000 -0.197 0.000 1.228 248 F CB -1.086 37.786 39.000 -0.213 0.000 0.984 248 F HN 0.310 nan 8.300 nan 0.000 0.477 249 K N 0.055 120.303 120.400 -0.252 0.000 2.173 249 K HA -0.230 4.093 4.320 0.004 0.000 0.207 249 K C 1.298 177.787 176.600 -0.184 0.000 1.046 249 K CA 1.915 57.983 56.287 -0.365 0.000 0.929 249 K CB -0.493 31.697 32.500 -0.516 0.000 0.720 249 K HN 0.171 nan 8.250 nan 0.000 0.453 250 E N 1.112 121.244 120.200 -0.112 0.000 2.511 250 E HA 0.088 4.440 4.350 0.004 0.000 0.196 250 E C 0.909 177.494 176.600 -0.024 0.000 1.066 250 E CA 0.487 56.852 56.400 -0.058 0.000 0.871 250 E CB -0.154 29.519 29.700 -0.045 0.000 0.863 250 E HN 0.650 nan 8.360 nan 0.000 0.520 251 I N -3.226 117.340 120.570 -0.008 0.000 2.969 251 I HA 0.521 4.693 4.170 0.004 0.000 0.307 251 I C -2.864 173.250 176.117 -0.006 0.000 1.149 251 I CA -2.946 58.367 61.300 0.022 0.000 1.008 251 I CB 2.848 40.906 38.000 0.097 0.000 1.232 251 I HN -0.368 nan 8.210 nan 0.000 0.435 252 P HA 0.076 nan 4.420 nan 0.000 0.274 252 P C 0.789 178.072 177.300 -0.028 0.000 1.231 252 P CA -0.109 62.974 63.100 -0.028 0.000 0.790 252 P CB 1.375 33.066 31.700 -0.015 0.000 0.951 253 S N 1.781 117.446 115.700 -0.058 0.000 2.389 253 S HA -0.296 4.176 4.470 0.004 0.000 0.231 253 S C 1.503 176.077 174.600 -0.043 0.000 1.052 253 S CA 1.932 60.085 58.200 -0.077 0.000 1.053 253 S CB -1.185 61.973 63.200 -0.070 0.000 0.886 253 S HN 0.418 nan 8.310 nan 0.000 0.456 254 E N 1.397 121.588 120.200 -0.015 0.000 2.031 254 E HA -0.082 4.270 4.350 0.004 0.000 0.193 254 E C 2.133 178.752 176.600 0.032 0.000 0.994 254 E CA 1.476 57.877 56.400 0.003 0.000 0.800 254 E CB -0.442 29.260 29.700 0.003 0.000 0.752 254 E HN 0.819 nan 8.360 nan 0.000 0.447 255 E N 0.319 120.549 120.200 0.049 0.000 2.204 255 E HA -0.208 4.145 4.350 0.004 0.000 0.195 255 E C 1.838 178.551 176.600 0.188 0.000 0.990 255 E CA 0.803 57.257 56.400 0.091 0.000 0.821 255 E CB 0.100 29.855 29.700 0.093 0.000 0.750 255 E HN 0.118 nan 8.360 nan 0.000 0.477 256 R N -0.338 120.273 120.500 0.184 0.000 2.073 256 R HA -0.035 4.308 4.340 0.004 0.000 0.229 256 R C 2.633 179.099 176.300 0.277 0.000 1.120 256 R CA 1.227 57.508 56.100 0.303 0.000 0.967 256 R CB -0.391 29.834 30.300 -0.125 0.000 0.862 256 R HN -0.014 nan 8.270 nan 0.000 0.436 257 S N 0.789 116.547 115.700 0.097 0.000 2.348 257 S HA -0.177 4.295 4.470 0.004 0.000 0.221 257 S C 1.888 176.537 174.600 0.081 0.000 1.033 257 S CA 1.394 59.635 58.200 0.068 0.000 1.010 257 S CB -0.055 63.157 63.200 0.019 0.000 0.891 257 S HN 0.246 nan 8.310 nan 0.000 0.442 258 K N 0.157 120.592 120.400 0.058 0.000 2.009 258 K HA -0.104 4.219 4.320 0.004 0.000 0.210 258 K C 2.155 178.735 176.600 -0.033 0.000 1.049 258 K CA 1.204 57.500 56.287 0.014 0.000 0.929 258 K CB -0.118 32.385 32.500 0.005 0.000 0.714 258 K HN 0.139 nan 8.250 nan 0.000 0.440 259 R N -0.255 120.211 120.500 -0.056 0.000 2.148 259 R HA 0.011 4.353 4.340 0.004 0.000 0.223 259 R C 0.221 176.143 176.300 -0.630 0.000 1.088 259 R CA 0.716 56.599 56.100 -0.361 0.000 0.985 259 R CB -0.204 29.798 30.300 -0.497 0.000 0.880 259 R HN 0.117 nan 8.270 nan 0.000 0.451 260 F N 0.027 120.042 119.950 0.107 0.000 2.430 260 F HA 0.437 4.966 4.527 0.004 0.000 0.362 260 F C 1.319 177.170 175.800 0.085 0.000 1.103 260 F CA -0.888 57.190 58.000 0.129 0.000 1.045 260 F CB 1.299 40.445 39.000 0.243 0.000 1.276 260 F HN -0.325 nan 8.300 nan 0.000 0.444 261 R N 0.842 121.433 120.500 0.153 0.000 2.139 261 R HA -0.224 4.118 4.340 0.004 0.000 0.243 261 R C 1.290 177.755 176.300 0.274 0.000 1.145 261 R CA 1.614 57.805 56.100 0.152 0.000 0.976 261 R CB -0.062 30.218 30.300 -0.034 0.000 0.866 261 R HN 0.652 nan 8.270 nan 0.000 0.449 262 Q N -0.400 119.569 119.800 0.280 0.000 2.435 262 Q HA 0.029 4.371 4.340 0.004 0.000 0.207 262 Q C -0.120 175.942 176.000 0.102 0.000 0.956 262 Q CA 0.407 56.335 55.803 0.208 0.000 0.917 262 Q CB 0.587 29.435 28.738 0.183 0.000 0.997 262 Q HN 0.048 nan 8.270 nan 0.000 0.497 263 V N 2.474 122.451 119.914 0.105 0.000 2.389 263 V HA 0.068 4.191 4.120 0.004 0.000 0.264 263 V C 0.199 176.297 176.094 0.007 0.000 1.049 263 V CA -0.416 61.891 62.300 0.012 0.000 0.932 263 V CB 0.675 32.485 31.823 -0.022 0.000 1.011 263 V HN 0.190 nan 8.190 nan 0.000 0.475 264 E N 3.227 123.414 120.200 -0.022 0.000 2.316 264 E HA 0.079 4.432 4.350 0.004 0.000 0.275 264 E C 0.186 176.770 176.600 -0.027 0.000 1.029 264 E CA -0.287 56.103 56.400 -0.017 0.000 0.871 264 E CB 1.039 30.721 29.700 -0.030 0.000 1.022 264 E HN 0.669 nan 8.360 nan 0.000 0.418 265 D N 2.523 122.915 120.400 -0.013 0.000 2.149 265 D HA -0.264 4.379 4.640 0.004 0.000 0.194 265 D C 1.905 178.190 176.300 -0.026 0.000 1.001 265 D CA 1.628 55.617 54.000 -0.018 0.000 0.849 265 D CB -0.072 40.724 40.800 -0.007 0.000 0.939 265 D HN 0.509 nan 8.370 nan 0.000 0.449 266 R N 0.703 121.190 120.500 -0.022 0.000 2.120 266 R HA -0.035 4.307 4.340 0.004 0.000 0.234 266 R C 1.837 178.122 176.300 -0.026 0.000 1.123 266 R CA 1.043 57.131 56.100 -0.019 0.000 0.975 266 R CB -0.331 29.960 30.300 -0.015 0.000 0.866 266 R HN 0.217 nan 8.270 nan 0.000 0.446 267 R N 0.621 121.097 120.500 -0.040 0.000 2.140 267 R HA 0.191 4.534 4.340 0.004 0.000 0.213 267 R C 2.506 178.750 176.300 -0.094 0.000 1.059 267 R CA 0.672 56.740 56.100 -0.054 0.000 1.000 267 R CB -0.256 30.006 30.300 -0.063 0.000 0.910 267 R HN 0.255 nan 8.270 nan 0.000 0.455 268 A N 2.219 124.973 122.820 -0.111 0.000 1.984 268 A HA -0.355 3.967 4.320 0.004 0.000 0.224 268 A C 2.047 179.526 177.584 -0.175 0.000 1.256 268 A CA 2.267 54.206 52.037 -0.164 0.000 0.679 268 A CB -0.463 18.477 19.000 -0.100 0.000 0.829 268 A HN 0.314 nan 8.150 nan 0.000 0.483 269 K N -0.859 119.482 120.400 -0.098 0.000 2.017 269 K HA -0.007 4.316 4.320 0.004 0.000 0.207 269 K C 1.949 178.527 176.600 -0.037 0.000 1.035 269 K CA 1.306 57.551 56.287 -0.070 0.000 0.947 269 K CB -0.375 32.111 32.500 -0.024 0.000 0.749 269 K HN 0.439 nan 8.250 nan 0.000 0.443 270 V N 0.395 120.315 119.914 0.009 0.000 2.660 270 V HA -0.212 3.910 4.120 0.004 0.000 0.257 270 V C 2.099 178.233 176.094 0.066 0.000 1.088 270 V CA 1.747 64.087 62.300 0.066 0.000 1.106 270 V CB -0.935 30.924 31.823 0.061 0.000 0.686 270 V HN 0.424 nan 8.190 nan 0.000 0.481 271 I N -0.846 119.715 120.570 -0.014 0.000 2.657 271 I HA -0.194 3.978 4.170 0.004 0.000 0.261 271 I C 2.218 178.369 176.117 0.057 0.000 1.212 271 I CA 1.337 62.629 61.300 -0.014 0.000 1.453 271 I CB 0.012 37.913 38.000 -0.165 0.000 1.092 271 I HN 0.407 nan 8.210 nan 0.000 0.452 272 L N 1.199 122.434 121.223 0.020 0.000 1.988 272 L HA -0.125 4.218 4.340 0.004 0.000 0.207 272 L C 2.611 179.651 176.870 0.285 0.000 1.071 272 L CA 2.369 57.235 54.840 0.043 0.000 0.744 272 L CB -1.152 40.766 42.059 -0.236 0.000 0.893 272 L HN 0.250 nan 8.230 nan 0.000 0.433 273 A N -0.752 122.254 122.820 0.310 0.000 1.978 273 A HA -0.122 4.200 4.320 0.004 0.000 0.220 273 A C 2.298 180.132 177.584 0.418 0.000 1.170 273 A CA 1.660 53.900 52.037 0.338 0.000 0.636 273 A CB -1.537 17.655 19.000 0.320 0.000 0.810 273 A HN 0.567 nan 8.150 nan 0.000 0.448 274 G N -0.032 108.959 108.800 0.320 0.000 2.418 274 G HA2 -0.170 3.793 3.960 0.004 0.000 0.217 274 G HA3 -0.170 3.793 3.960 0.004 0.000 0.217 274 G C 1.511 176.680 174.900 0.448 0.000 1.158 274 G CA 1.081 46.373 45.100 0.319 0.000 0.771 274 G HN 0.491 nan 8.290 nan 0.000 0.545 275 I N 1.267 122.108 120.570 0.452 0.000 2.315 275 I HA -0.068 4.104 4.170 0.004 0.000 0.248 275 I C 3.075 179.482 176.117 0.483 0.000 1.117 275 I CA 0.839 62.443 61.300 0.508 0.000 1.404 275 I CB -0.467 37.874 38.000 0.568 0.000 1.071 275 I HN 0.247 nan 8.210 nan 0.000 0.419 276 G N 1.584 110.677 108.800 0.488 0.000 2.459 276 G HA2 -0.240 3.722 3.960 0.004 0.000 0.217 276 G HA3 -0.240 3.722 3.960 0.004 0.000 0.217 276 G C 1.676 176.784 174.900 0.346 0.000 1.183 276 G CA 0.794 46.107 45.100 0.355 0.000 0.776 276 G HN 0.304 nan 8.290 nan 0.000 0.552 277 I N -0.180 120.561 120.570 0.285 0.000 2.118 277 I HA -0.224 3.949 4.170 0.004 0.000 0.241 277 I C 2.562 178.717 176.117 0.063 0.000 1.070 277 I CA 1.283 62.638 61.300 0.091 0.000 1.327 277 I CB -0.387 37.585 38.000 -0.046 0.000 1.034 277 I HN 0.077 nan 8.210 nan 0.000 0.405 278 F N 0.021 120.058 119.950 0.145 0.000 2.161 278 F HA -0.234 4.296 4.527 0.004 0.000 0.300 278 F C 2.224 178.085 175.800 0.101 0.000 1.089 278 F CA 1.190 59.247 58.000 0.095 0.000 1.282 278 F CB -0.586 38.453 39.000 0.066 0.000 1.010 278 F HN 0.015 nan 8.300 nan 0.000 0.485 279 L N 0.529 121.921 121.223 0.282 0.000 1.961 279 L HA -0.191 4.152 4.340 0.004 0.000 0.210 279 L C 2.433 179.448 176.870 0.241 0.000 1.072 279 L CA 1.869 56.793 54.840 0.140 0.000 0.749 279 L CB -0.987 41.088 42.059 0.027 0.000 0.889 279 L HN -0.037 nan 8.230 nan 0.000 0.432 280 K N -1.163 119.407 120.400 0.284 0.000 2.211 280 K HA -0.128 4.195 4.320 0.004 0.000 0.204 280 K C 1.829 178.561 176.600 0.220 0.000 1.047 280 K CA 1.886 58.317 56.287 0.240 0.000 0.935 280 K CB -0.516 32.158 32.500 0.290 0.000 0.728 280 K HN 0.396 nan 8.250 nan 0.000 0.452 281 T N 1.055 115.745 114.554 0.227 0.000 2.674 281 T HA -0.121 4.232 4.350 0.004 0.000 0.265 281 T C 1.486 176.375 174.700 0.314 0.000 1.039 281 T CA 1.362 63.621 62.100 0.264 0.000 1.150 281 T CB -0.265 68.693 68.868 0.149 0.000 0.864 281 T HN 0.053 nan 8.240 nan 0.000 0.427 282 L N 1.099 122.484 121.223 0.269 0.000 2.081 282 L HA -0.094 4.249 4.340 0.004 0.000 0.212 282 L C 2.468 179.490 176.870 0.253 0.000 1.080 282 L CA 1.656 56.665 54.840 0.282 0.000 0.754 282 L CB -0.749 41.536 42.059 0.377 0.000 0.893 282 L HN 0.356 nan 8.230 nan 0.000 0.433 283 E N -0.495 119.846 120.200 0.236 0.000 2.007 283 E HA -0.249 4.103 4.350 0.004 0.000 0.194 283 E C 2.220 178.881 176.600 0.102 0.000 0.999 283 E CA 1.516 57.977 56.400 0.102 0.000 0.811 283 E CB -0.088 29.659 29.700 0.078 0.000 0.762 283 E HN 0.280 nan 8.360 nan 0.000 0.450 284 I N 0.332 120.991 120.570 0.148 0.000 2.118 284 I HA -0.256 3.916 4.170 0.004 0.000 0.241 284 I C 1.866 178.026 176.117 0.071 0.000 1.070 284 I CA 1.380 62.728 61.300 0.081 0.000 1.327 284 I CB -0.522 37.523 38.000 0.074 0.000 1.034 284 I HN 0.182 nan 8.210 nan 0.000 0.405 285 F N 1.109 121.093 119.950 0.056 0.000 2.805 285 F HA 0.025 4.554 4.527 0.004 0.000 0.301 285 F C 0.745 176.576 175.800 0.053 0.000 1.196 285 F CA -0.051 57.993 58.000 0.074 0.000 1.439 285 F CB -1.270 37.802 39.000 0.121 0.000 1.117 285 F HN 0.137 nan 8.300 nan 0.000 0.581 286 E N 1.138 121.441 120.200 0.172 0.000 2.332 286 E HA -0.232 4.121 4.350 0.004 0.000 0.162 286 E C -0.336 176.325 176.600 0.101 0.000 1.637 286 E CA 0.342 56.791 56.400 0.083 0.000 0.654 286 E CB -0.762 28.957 29.700 0.032 0.000 1.072 286 E HN 0.134 nan 8.360 nan 0.000 0.336 287 K N 0.645 121.114 120.400 0.115 0.000 2.508 287 K HA 0.211 4.533 4.320 0.004 0.000 0.260 287 K C 0.046 176.705 176.600 0.098 0.000 0.949 287 K CA -0.774 55.578 56.287 0.108 0.000 0.834 287 K CB 1.557 34.141 32.500 0.140 0.000 1.365 287 K HN -0.073 nan 8.250 nan 0.000 0.437 288 D N -0.044 120.406 120.400 0.084 0.000 2.249 288 D HA 0.009 4.651 4.640 0.004 0.000 0.205 288 D C 0.936 177.322 176.300 0.143 0.000 0.962 288 D CA 0.765 54.824 54.000 0.098 0.000 0.860 288 D CB 0.135 40.973 40.800 0.064 0.000 0.955 288 D HN 0.638 nan 8.370 nan 0.000 0.505 289 C N -0.882 118.487 119.300 0.115 0.000 3.272 289 C HA 0.811 5.273 4.460 0.004 0.000 0.363 289 C C -1.604 173.429 174.990 0.072 0.000 1.514 289 C CA -1.341 57.736 59.018 0.099 0.000 1.185 289 C CB 0.704 28.489 27.740 0.075 0.000 1.716 289 C HN 0.118 nan 8.230 nan 0.000 0.440 290 L N -1.022 120.230 121.223 0.047 0.000 2.491 290 L HA 0.974 5.316 4.340 0.004 0.000 0.254 290 L C -1.192 175.673 176.870 -0.009 0.000 1.048 290 L CA -0.814 54.037 54.840 0.019 0.000 0.855 290 L CB 0.612 42.688 42.059 0.030 0.000 1.466 290 L HN 0.651 nan 8.230 nan 0.000 0.409 291 I N 0.889 121.436 120.570 -0.037 0.000 2.412 291 I HA 0.628 4.801 4.170 0.004 0.000 0.296 291 I C -0.147 175.920 176.117 -0.084 0.000 0.987 291 I CA -0.649 60.608 61.300 -0.072 0.000 1.180 291 I CB 1.798 39.734 38.000 -0.106 0.000 1.340 291 I HN 0.370 nan 8.210 nan 0.000 0.455 292 V N 4.241 124.099 119.914 -0.094 0.000 2.509 292 V HA 0.503 4.625 4.120 0.004 0.000 0.284 292 V C 0.248 176.286 176.094 -0.093 0.000 1.047 292 V CA -0.323 61.931 62.300 -0.076 0.000 0.952 292 V CB 1.495 33.291 31.823 -0.045 0.000 0.988 292 V HN 0.803 nan 8.190 nan 0.000 0.469 293 S N 1.658 117.367 115.700 0.015 0.000 2.502 293 S HA 0.328 4.800 4.470 0.004 0.000 0.304 293 S C 0.435 175.218 174.600 0.305 0.000 1.097 293 S CA -0.587 57.711 58.200 0.164 0.000 1.045 293 S CB 1.564 64.862 63.200 0.164 0.000 1.019 293 S HN 0.895 nan 8.310 nan 0.000 0.481 294 D N 3.181 123.888 120.400 0.513 0.000 2.323 294 D HA 0.120 4.763 4.640 0.004 0.000 0.209 294 D C -0.379 176.178 176.300 0.427 0.000 0.973 294 D CA 0.455 54.675 54.000 0.365 0.000 0.874 294 D CB 0.253 41.228 40.800 0.291 0.000 0.930 294 D HN 0.466 nan 8.370 nan 0.000 0.521 295 W N 0.360 121.697 121.300 0.061 0.000 2.365 295 W HA 0.619 5.281 4.660 0.003 0.000 0.316 295 W C 0.893 177.448 176.519 0.060 0.000 1.164 295 W CA -0.749 56.611 57.345 0.025 0.000 1.204 295 W CB 1.279 30.740 29.460 0.001 0.000 1.213 295 W HN -0.064 nan 8.180 nan 0.000 0.539 296 G N 1.241 110.137 108.800 0.159 0.000 3.253 296 G HA2 0.260 4.223 3.960 0.004 0.000 0.175 296 G HA3 0.260 4.223 3.960 0.004 0.000 0.175 296 G C 0.145 175.083 174.900 0.064 0.000 1.098 296 G CA -0.170 45.000 45.100 0.118 0.000 0.790 296 G HN 0.423 nan 8.290 nan 0.000 0.648 297 L N 1.068 122.322 121.223 0.052 0.000 1.944 297 L HA -0.015 4.328 4.340 0.004 0.000 0.218 297 L C 2.816 179.629 176.870 -0.096 0.000 1.075 297 L CA 3.150 58.012 54.840 0.037 0.000 0.767 297 L CB -0.860 41.222 42.059 0.039 0.000 0.890 297 L HN 0.648 nan 8.230 nan 0.000 0.434 298 R N -0.719 119.699 120.500 -0.135 0.000 2.140 298 R HA -0.261 4.082 4.340 0.004 0.000 0.250 298 R C 1.941 178.061 176.300 -0.299 0.000 1.150 298 R CA 2.345 58.318 56.100 -0.212 0.000 0.966 298 R CB -0.316 29.873 30.300 -0.186 0.000 0.869 298 R HN 0.599 nan 8.270 nan 0.000 0.445 299 E N -0.922 119.070 120.200 -0.346 0.000 2.250 299 E HA 0.068 4.421 4.350 0.004 0.000 0.192 299 E C 1.840 178.255 176.600 -0.309 0.000 0.986 299 E CA 0.908 56.976 56.400 -0.553 0.000 0.849 299 E CB -0.063 29.016 29.700 -1.035 0.000 0.797 299 E HN 0.576 nan 8.360 nan 0.000 0.482 300 G N 0.688 109.424 108.800 -0.108 0.000 2.422 300 G HA2 -0.208 3.754 3.960 0.004 0.000 0.218 300 G HA3 -0.208 3.754 3.960 0.004 0.000 0.218 300 G C 1.665 176.583 174.900 0.030 0.000 1.140 300 G CA 0.797 45.939 45.100 0.069 0.000 0.775 300 G HN 0.151 nan 8.290 nan 0.000 0.545 301 V N 0.902 120.679 119.914 -0.228 0.000 2.295 301 V HA -0.123 4.000 4.120 0.004 0.000 0.246 301 V C 2.809 178.778 176.094 -0.207 0.000 1.049 301 V CA 1.118 63.160 62.300 -0.430 0.000 1.024 301 V CB -0.521 30.948 31.823 -0.590 0.000 0.648 301 V HN 0.204 nan 8.190 nan 0.000 0.447 302 L N -0.094 120.990 121.223 -0.231 0.000 2.042 302 L HA -0.143 4.200 4.340 0.004 0.000 0.210 302 L C 2.504 179.272 176.870 -0.171 0.000 1.076 302 L CA 1.564 56.278 54.840 -0.211 0.000 0.749 302 L CB -1.281 40.608 42.059 -0.282 0.000 0.893 302 L HN 0.165 nan 8.230 nan 0.000 0.432 303 V N -0.043 119.779 119.914 -0.153 0.000 2.278 303 V HA -0.276 3.847 4.120 0.004 0.000 0.251 303 V C 1.532 177.571 176.094 -0.092 0.000 1.062 303 V CA 1.499 63.720 62.300 -0.133 0.000 1.038 303 V CB -1.040 30.790 31.823 0.013 0.000 0.646 303 V HN 0.679 nan 8.190 nan 0.000 0.447 304 S N 0.366 116.064 115.700 -0.004 0.000 3.106 304 S HA -0.010 4.462 4.470 0.004 0.000 0.304 304 S C 0.669 175.248 174.600 -0.035 0.000 1.118 304 S CA 0.554 58.763 58.200 0.015 0.000 1.403 304 S CB -0.337 62.936 63.200 0.123 0.000 1.555 304 S HN 0.603 nan 8.310 nan 0.000 0.584 305 E N -1.284 118.871 120.200 -0.076 0.000 4.252 305 E HA -0.235 4.117 4.350 0.004 0.000 0.153 305 E C 0.370 176.911 176.600 -0.098 0.000 0.999 305 E CA 1.918 58.272 56.400 -0.077 0.000 2.672 305 E CB -1.914 27.757 29.700 -0.047 0.000 1.576 305 E HN 1.493 nan 8.360 nan 0.000 0.598 306 V N 0.000 119.850 119.914 -0.107 0.000 2.409 306 V HA 0.000 4.123 4.120 0.004 0.000 0.244 306 V CA 0.000 nan 62.300 nan 0.000 1.235 306 V CB 0.000 nan 31.823 nan 0.000 1.184 306 V HN 0.000 nan 8.190 nan 0.000 0.556