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 2aab_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPAS LAVSLGQRVT IScRASYYGS SLMQWYQQKP GQPPKLLIYA DATA SEQUENCE ASNVESGVPA RFSGSGSGTD FSLNIHPVEE DDIAMYFcQQ SRKIPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 2 I N 1.596 122.159 120.570 -0.011 0.000 2.337 2 I HA 0.063 4.236 4.170 0.005 0.000 0.291 2 I C 0.208 176.330 176.117 0.008 0.000 1.046 2 I CA -0.402 60.900 61.300 0.003 0.000 1.324 2 I CB 0.627 38.628 38.000 0.002 0.000 1.409 2 I HN -0.055 nan 8.210 nan 0.000 0.494 3 Q N 7.194 127.006 119.800 0.020 0.000 2.261 3 Q HA 0.513 4.856 4.340 0.005 0.000 0.252 3 Q C -0.698 175.324 176.000 0.036 0.000 0.915 3 Q CA -0.359 55.462 55.803 0.029 0.000 0.915 3 Q CB 2.404 31.161 28.738 0.032 0.000 1.204 3 Q HN 0.568 nan 8.270 nan 0.000 0.421 4 L N 2.287 123.535 121.223 0.041 0.000 2.319 4 L HA 0.417 4.760 4.340 0.005 0.000 0.281 4 L C -0.294 176.615 176.870 0.066 0.000 1.005 4 L CA -0.491 54.375 54.840 0.042 0.000 0.828 4 L CB 1.754 43.819 42.059 0.010 0.000 1.227 4 L HN 0.440 nan 8.230 nan 0.000 0.415 5 T N 2.797 117.395 114.554 0.073 0.000 2.772 5 T HA 0.362 4.716 4.350 0.005 0.000 0.288 5 T C -0.189 174.571 174.700 0.099 0.000 0.994 5 T CA -0.481 61.667 62.100 0.080 0.000 0.951 5 T CB 1.340 70.250 68.868 0.069 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.447 6 Q N 1.881 121.745 119.800 0.106 0.000 2.235 6 Q HA 0.708 5.051 4.340 0.005 0.000 0.256 6 Q C -0.389 175.677 176.000 0.109 0.000 0.951 6 Q CA -0.811 55.073 55.803 0.135 0.000 0.890 6 Q CB 1.658 30.487 28.738 0.151 0.000 1.279 6 Q HN 0.799 nan 8.270 nan 0.000 0.444 7 S N 0.722 116.494 115.700 0.119 0.000 2.535 7 S HA 0.625 5.098 4.470 0.005 0.000 0.272 7 S C -2.923 171.722 174.600 0.075 0.000 1.149 7 S CA -1.404 56.844 58.200 0.080 0.000 0.888 7 S CB 1.676 64.914 63.200 0.064 0.000 1.110 7 S HN 0.257 nan 8.310 nan 0.000 0.463 8 P HA 0.478 nan 4.420 nan 0.000 0.277 8 P C 0.737 178.060 177.300 0.039 0.000 1.271 8 P CA -0.507 62.613 63.100 0.035 0.000 0.795 8 P CB 0.375 32.087 31.700 0.020 0.000 1.101 9 A N -0.040 122.793 122.820 0.022 0.000 2.014 9 A HA 0.107 4.431 4.320 0.005 0.000 0.218 9 A C 0.695 178.286 177.584 0.011 0.000 1.163 9 A CA 1.584 53.629 52.037 0.014 0.000 0.652 9 A CB -0.854 18.143 19.000 -0.005 0.000 0.808 9 A HN 0.627 nan 8.150 nan 0.000 0.449 10 S N -2.050 113.658 115.700 0.013 0.000 2.537 10 S HA 0.618 5.092 4.470 0.005 0.000 0.271 10 S C -1.348 173.271 174.600 0.032 0.000 1.148 10 S CA -0.697 57.518 58.200 0.025 0.000 0.868 10 S CB 1.294 64.497 63.200 0.005 0.000 1.115 10 S HN 0.800 nan 8.310 nan 0.000 0.461 11 L N 1.844 123.098 121.223 0.051 0.000 2.436 11 L HA 0.891 5.234 4.340 0.005 0.000 0.268 11 L C -0.526 176.389 176.870 0.076 0.000 0.974 11 L CA -0.435 54.433 54.840 0.046 0.000 0.826 11 L CB 1.757 43.829 42.059 0.021 0.000 1.291 11 L HN 1.178 nan 8.230 nan 0.000 0.406 12 A N 5.122 127.996 122.820 0.090 0.000 2.260 12 A HA 0.710 5.033 4.320 0.005 0.000 0.308 12 A C -0.556 177.076 177.584 0.078 0.000 1.254 12 A CA -0.078 52.039 52.037 0.134 0.000 0.874 12 A CB 0.471 19.602 19.000 0.218 0.000 1.153 12 A HN 1.145 nan 8.150 nan 0.000 0.527 13 V N 0.268 120.217 119.914 0.057 0.000 3.046 13 V HA 0.859 4.983 4.120 0.005 0.000 0.316 13 V C -0.059 176.037 176.094 0.003 0.000 1.104 13 V CA -0.690 61.620 62.300 0.016 0.000 1.006 13 V CB 1.855 33.672 31.823 -0.010 0.000 1.058 13 V HN 0.655 nan 8.190 nan 0.000 0.440 14 S N 2.922 118.613 115.700 -0.014 0.000 2.437 14 S HA 0.646 5.119 4.470 0.005 0.000 0.305 14 S C -0.193 174.390 174.600 -0.028 0.000 1.109 14 S CA -0.592 57.595 58.200 -0.022 0.000 1.099 14 S CB 0.967 64.153 63.200 -0.022 0.000 1.004 14 S HN 0.711 nan 8.310 nan 0.000 0.475 15 L N 2.665 123.873 121.223 -0.025 0.000 2.525 15 L HA 0.253 4.596 4.340 0.005 0.000 0.278 15 L C 1.552 178.406 176.870 -0.027 0.000 1.218 15 L CA 0.629 55.453 54.840 -0.026 0.000 0.878 15 L CB -0.321 41.725 42.059 -0.020 0.000 1.127 15 L HN 1.079 nan 8.230 nan 0.000 0.492 16 G N 1.141 109.922 108.800 -0.031 0.000 2.254 16 G HA2 -0.183 3.780 3.960 0.005 0.000 0.225 16 G HA3 -0.183 3.780 3.960 0.005 0.000 0.225 16 G C 0.358 175.246 174.900 -0.021 0.000 1.003 16 G CA -0.488 44.600 45.100 -0.020 0.000 0.622 16 G HN 0.511 nan 8.290 nan 0.000 0.507 17 Q N 0.507 120.280 119.800 -0.046 0.000 2.316 17 Q HA 0.637 4.981 4.340 0.005 0.000 0.215 17 Q C 0.578 176.492 176.000 -0.144 0.000 1.020 17 Q CA -0.188 55.570 55.803 -0.076 0.000 0.970 17 Q CB 0.547 29.243 28.738 -0.070 0.000 1.187 17 Q HN 0.536 nan 8.270 nan 0.000 0.546 18 R N -0.623 119.729 120.500 -0.246 0.000 2.500 18 R HA 0.625 4.968 4.340 0.005 0.000 0.277 18 R C -0.584 175.560 176.300 -0.260 0.000 1.026 18 R CA -0.539 55.317 56.100 -0.407 0.000 1.058 18 R CB 0.604 30.490 30.300 -0.690 0.000 1.078 18 R HN 0.193 nan 8.270 nan 0.000 0.509 19 V N 0.759 120.520 119.914 -0.255 0.000 2.760 19 V HA 0.595 4.718 4.120 0.005 0.000 0.309 19 V C -0.753 175.216 176.094 -0.208 0.000 1.077 19 V CA -0.731 61.448 62.300 -0.202 0.000 0.910 19 V CB 2.448 34.150 31.823 -0.200 0.000 1.008 19 V HN 0.855 nan 8.190 nan 0.000 0.424 20 T N 5.603 120.056 114.554 -0.169 0.000 3.143 20 T HA 0.595 4.948 4.350 0.005 0.000 0.312 20 T C -0.606 174.023 174.700 -0.120 0.000 0.986 20 T CA -0.247 61.757 62.100 -0.160 0.000 1.024 20 T CB 1.012 69.806 68.868 -0.123 0.000 1.030 20 T HN 0.715 nan 8.240 nan 0.000 0.448 21 I N 0.660 121.142 120.570 -0.147 0.000 2.603 21 I HA 0.905 5.078 4.170 0.005 0.000 0.300 21 I C 0.046 176.190 176.117 0.044 0.000 1.017 21 I CA -0.878 60.394 61.300 -0.046 0.000 1.098 21 I CB 2.217 40.195 38.000 -0.036 0.000 1.279 21 I HN 0.584 nan 8.210 nan 0.000 0.437 22 S N 4.234 120.033 115.700 0.165 0.000 2.664 22 S HA 0.721 5.194 4.470 0.005 0.000 0.304 22 S C -0.725 174.113 174.600 0.397 0.000 1.099 22 S CA -0.716 57.649 58.200 0.275 0.000 1.003 22 S CB 1.788 65.084 63.200 0.159 0.000 1.092 22 S HN 0.941 nan 8.310 nan 0.000 0.525 23 c N 1.936 120.797 118.600 0.436 0.000 2.446 23 c HA 0.734 5.308 4.570 0.005 0.000 0.329 23 c C -0.431 173.827 174.090 0.279 0.000 1.166 23 c CA -0.408 56.098 56.329 0.295 0.000 1.341 23 c CB 0.445 43.018 42.510 0.106 0.000 1.970 23 c HN 1.103 nan 8.230 nan 0.000 0.452 24 R N 3.996 124.608 120.500 0.186 0.000 2.589 24 R HA 0.806 5.149 4.340 0.005 0.000 0.293 24 R C -0.508 175.877 176.300 0.142 0.000 0.963 24 R CA -0.176 56.025 56.100 0.169 0.000 0.905 24 R CB 1.667 32.032 30.300 0.109 0.000 1.144 24 R HN 0.897 nan 8.270 nan 0.000 0.459 25 A N 1.495 124.411 122.820 0.159 0.000 2.324 25 A HA 0.266 4.589 4.320 0.005 0.000 0.330 25 A C 0.621 178.255 177.584 0.083 0.000 1.165 25 A CA -0.536 51.571 52.037 0.115 0.000 0.813 25 A CB 1.371 20.460 19.000 0.148 0.000 1.197 25 A HN 0.916 nan 8.150 nan 0.000 0.484 26 S N 0.629 116.364 115.700 0.059 0.000 2.595 26 S HA 0.036 4.509 4.470 0.005 0.000 0.235 26 S C -0.157 174.469 174.600 0.043 0.000 0.974 26 S CA 0.920 59.146 58.200 0.045 0.000 0.942 26 S CB -0.411 62.809 63.200 0.034 0.000 0.766 26 S HN 0.935 nan 8.310 nan 0.000 0.536 27 Y N -0.158 120.188 120.300 0.078 0.000 2.275 27 Y HA 0.328 4.881 4.550 0.005 0.000 0.319 27 Y C -1.195 174.815 175.900 0.183 0.000 1.204 27 Y CA -1.715 56.450 58.100 0.108 0.000 1.136 27 Y CB 0.088 38.640 38.460 0.154 0.000 1.228 27 Y HN 0.171 nan 8.280 nan 0.000 0.413 28 Y N 4.021 124.116 120.300 -0.342 0.000 2.976 28 Y HA -0.167 4.386 4.550 0.005 0.000 0.204 28 Y C 1.366 177.225 175.900 -0.068 0.000 1.257 28 Y CA 1.787 59.738 58.100 -0.249 0.000 0.856 28 Y CB -0.966 37.280 38.460 -0.358 0.000 1.222 28 Y HN 1.113 nan 8.280 nan 0.000 0.442 29 G N 0.233 109.060 108.800 0.045 0.000 2.147 29 G HA2 -0.069 3.894 3.960 0.005 0.000 0.244 29 G HA3 -0.069 3.894 3.960 0.005 0.000 0.244 29 G C -0.043 174.915 174.900 0.097 0.000 1.005 29 G CA 0.465 45.605 45.100 0.066 0.000 0.713 29 G HN 1.667 nan 8.290 nan 0.000 0.515 30 S N -1.640 114.139 115.700 0.133 0.000 2.535 30 S HA 0.752 5.225 4.470 0.005 0.000 0.272 30 S C -0.551 174.158 174.600 0.182 0.000 1.149 30 S CA 0.216 58.505 58.200 0.150 0.000 0.888 30 S CB 1.885 65.177 63.200 0.154 0.000 1.110 30 S HN 0.953 nan 8.310 nan 0.000 0.463 31 S N 2.153 117.965 115.700 0.187 0.000 2.525 31 S HA 0.478 4.952 4.470 0.005 0.000 0.278 31 S C 0.013 174.668 174.600 0.092 0.000 1.234 31 S CA -0.789 57.541 58.200 0.217 0.000 1.058 31 S CB 0.392 63.857 63.200 0.441 0.000 0.983 31 S HN 0.662 nan 8.310 nan 0.000 0.495 32 L N 3.224 124.461 121.223 0.024 0.000 2.956 32 L HA 0.428 4.771 4.340 0.005 0.000 0.232 32 L C -0.394 176.367 176.870 -0.182 0.000 1.291 32 L CA -0.164 54.648 54.840 -0.046 0.000 1.122 32 L CB -0.222 41.819 42.059 -0.029 0.000 1.461 32 L HN 0.495 nan 8.230 nan 0.000 0.470 33 M N 1.110 120.533 119.600 -0.296 0.000 2.465 33 M HA 0.517 5.000 4.480 0.005 0.000 0.316 33 M C -0.950 175.151 176.300 -0.332 0.000 1.121 33 M CA -0.035 54.966 55.300 -0.499 0.000 0.934 33 M CB 1.954 33.867 32.600 -1.145 0.000 1.692 33 M HN 0.084 nan 8.290 nan 0.000 0.444 34 Q N 2.159 121.754 119.800 -0.342 0.000 2.433 34 Q HA 0.693 5.036 4.340 0.005 0.000 0.279 34 Q C -1.978 173.784 176.000 -0.397 0.000 1.105 34 Q CA -0.041 55.616 55.803 -0.243 0.000 0.815 34 Q CB 2.039 30.693 28.738 -0.140 0.000 1.403 34 Q HN 0.778 nan 8.270 nan 0.000 0.435 35 W N 1.075 122.248 121.300 -0.211 0.000 2.656 35 W HA 0.598 5.262 4.660 0.005 0.000 0.327 35 W C -1.165 175.190 176.519 -0.273 0.000 1.041 35 W CA -0.291 57.013 57.345 -0.068 0.000 1.229 35 W CB 1.129 30.596 29.460 0.011 0.000 1.397 35 W HN 0.483 nan 8.180 nan 0.000 0.479 36 Y N 1.697 122.235 120.300 0.397 0.000 2.425 36 Y HA 0.345 4.898 4.550 0.005 0.000 0.344 36 Y C 0.136 176.174 175.900 0.230 0.000 0.969 36 Y CA -1.373 56.895 58.100 0.280 0.000 1.052 36 Y CB 2.048 40.673 38.460 0.275 0.000 1.215 36 Y HN 0.421 nan 8.280 nan 0.000 0.451 37 Q N 2.043 121.938 119.800 0.159 0.000 2.257 37 Q HA 0.664 5.007 4.340 0.005 0.000 0.262 37 Q C -1.346 174.635 176.000 -0.030 0.000 0.997 37 Q CA -1.071 54.609 55.803 -0.205 0.000 0.873 37 Q CB 2.843 31.303 28.738 -0.462 0.000 1.312 37 Q HN 0.695 nan 8.270 nan 0.000 0.450 38 Q N 1.231 120.980 119.800 -0.086 0.000 2.284 38 Q HA 0.393 4.737 4.340 0.005 0.000 0.269 38 Q C -1.724 174.267 176.000 -0.015 0.000 1.026 38 Q CA -0.640 55.179 55.803 0.027 0.000 0.831 38 Q CB 2.131 30.972 28.738 0.171 0.000 1.322 38 Q HN 0.688 nan 8.270 nan 0.000 0.419 39 K N 3.349 123.751 120.400 0.004 0.000 2.156 39 K HA 0.535 4.858 4.320 0.005 0.000 0.250 39 K C -2.532 174.085 176.600 0.028 0.000 0.955 39 K CA -2.058 54.235 56.287 0.011 0.000 0.855 39 K CB 1.364 33.873 32.500 0.014 0.000 1.101 39 K HN 0.441 nan 8.250 nan 0.000 0.434 40 P HA -0.139 nan 4.420 nan 0.000 0.265 40 P C 0.020 177.337 177.300 0.029 0.000 1.167 40 P CA 0.937 64.060 63.100 0.039 0.000 0.760 40 P CB 0.208 31.933 31.700 0.042 0.000 0.783 41 G N 1.445 110.261 108.800 0.027 0.000 2.412 41 G HA2 -0.264 3.700 3.960 0.005 0.000 0.297 41 G HA3 -0.264 3.700 3.960 0.005 0.000 0.297 41 G C -0.167 174.739 174.900 0.010 0.000 0.965 41 G CA 0.389 45.499 45.100 0.016 0.000 1.134 41 G HN 0.694 nan 8.290 nan 0.000 0.511 42 Q N -0.718 119.087 119.800 0.008 0.000 2.472 42 Q HA 0.505 4.848 4.340 0.005 0.000 0.281 42 Q C -2.669 173.329 176.000 -0.003 0.000 0.997 42 Q CA -1.734 54.072 55.803 0.005 0.000 0.828 42 Q CB 2.786 31.532 28.738 0.012 0.000 1.443 42 Q HN 0.194 nan 8.270 nan 0.000 0.390 43 P HA 0.243 nan 4.420 nan 0.000 0.275 43 P C -2.595 174.705 177.300 -0.000 0.000 1.228 43 P CA -1.094 61.993 63.100 -0.022 0.000 0.786 43 P CB 0.111 31.799 31.700 -0.021 0.000 0.927 44 P HA 0.139 nan 4.420 nan 0.000 0.268 44 P C -0.300 177.073 177.300 0.122 0.000 1.208 44 P CA 0.303 63.436 63.100 0.054 0.000 0.777 44 P CB 0.388 32.062 31.700 -0.044 0.000 0.875 45 K N 2.267 122.783 120.400 0.194 0.000 2.397 45 K HA 0.403 4.726 4.320 0.005 0.000 0.253 45 K C -1.013 175.727 176.600 0.232 0.000 0.932 45 K CA -1.006 55.382 56.287 0.168 0.000 0.795 45 K CB 0.907 33.447 32.500 0.067 0.000 1.159 45 K HN 0.260 nan 8.250 nan 0.000 0.424 46 L N 5.687 127.026 121.223 0.193 0.000 2.410 46 L HA 0.151 4.494 4.340 0.005 0.000 0.273 46 L C -0.265 176.551 176.870 -0.090 0.000 1.152 46 L CA 0.622 55.438 54.840 -0.040 0.000 0.855 46 L CB 0.419 42.484 42.059 0.010 0.000 1.129 46 L HN 0.896 nan 8.230 nan 0.000 0.463 47 L N 4.976 126.103 121.223 -0.159 0.000 2.586 47 L HA 0.402 4.745 4.340 0.005 0.000 0.204 47 L C 0.035 176.883 176.870 -0.037 0.000 1.053 47 L CA -0.005 54.755 54.840 -0.134 0.000 0.856 47 L CB 0.256 42.193 42.059 -0.203 0.000 1.192 47 L HN 0.473 nan 8.230 nan 0.000 0.484 48 I N -0.419 120.157 120.570 0.011 0.000 2.722 48 I HA 0.287 4.460 4.170 0.005 0.000 0.295 48 I C -1.490 174.693 176.117 0.111 0.000 1.161 48 I CA -0.880 60.468 61.300 0.079 0.000 1.032 48 I CB 2.464 40.547 38.000 0.139 0.000 1.244 48 I HN -0.062 nan 8.210 nan 0.000 0.421 49 Y N 3.232 123.519 120.300 -0.021 0.000 2.545 49 Y HA 0.784 5.337 4.550 0.005 0.000 0.348 49 Y C 0.364 176.267 175.900 0.004 0.000 1.002 49 Y CA -1.552 56.522 58.100 -0.044 0.000 1.039 49 Y CB 1.480 39.908 38.460 -0.053 0.000 1.271 49 Y HN 0.783 nan 8.280 nan 0.000 0.467 50 A N 1.225 124.081 122.820 0.060 0.000 2.869 50 A HA 0.076 4.400 4.320 0.005 0.000 0.280 50 A C 1.621 179.216 177.584 0.018 0.000 1.458 50 A CA 1.928 53.977 52.037 0.020 0.000 0.776 50 A CB -2.201 16.810 19.000 0.018 0.000 1.028 50 A HN 2.823 nan 8.150 nan 0.000 0.547 51 A N -2.786 120.065 122.820 0.051 0.000 2.066 51 A HA -0.284 4.039 4.320 0.005 0.000 0.231 51 A C 2.411 180.106 177.584 0.185 0.000 0.465 51 A CA 3.011 55.172 52.037 0.207 0.000 1.110 51 A CB -2.304 16.921 19.000 0.375 0.000 1.434 51 A HN 2.494 nan 8.150 nan 0.000 0.706 52 S N -1.168 114.562 115.700 0.052 0.000 2.604 52 S HA 0.253 4.727 4.470 0.005 0.000 0.235 52 S C 0.200 174.735 174.600 -0.108 0.000 1.043 52 S CA 0.304 58.506 58.200 0.003 0.000 0.997 52 S CB -0.047 63.164 63.200 0.017 0.000 0.956 52 S HN 0.614 nan 8.310 nan 0.000 0.535 53 N N 2.674 121.206 118.700 -0.281 0.000 2.420 53 N HA 0.228 4.971 4.740 0.005 0.000 0.262 53 N C -0.939 174.316 175.510 -0.426 0.000 1.144 53 N CA 0.112 52.852 53.050 -0.517 0.000 0.952 53 N CB 1.593 39.380 38.487 -1.166 0.000 1.081 53 N HN 0.121 nan 8.380 nan 0.000 0.480 54 V N 2.627 122.441 119.914 -0.167 0.000 2.372 54 V HA -0.004 4.120 4.120 0.005 0.000 0.261 54 V C 0.790 176.940 176.094 0.092 0.000 1.055 54 V CA -0.599 61.689 62.300 -0.020 0.000 0.930 54 V CB 0.351 32.187 31.823 0.021 0.000 1.031 54 V HN 0.586 nan 8.190 nan 0.000 0.479 55 E N 4.718 125.041 120.200 0.205 0.000 2.565 55 E HA -0.056 4.298 4.350 0.005 0.000 0.268 55 E C 0.477 177.158 176.600 0.135 0.000 1.000 55 E CA 0.255 56.816 56.400 0.268 0.000 0.964 55 E CB 0.505 30.298 29.700 0.156 0.000 0.955 55 E HN 0.816 nan 8.360 nan 0.000 0.459 56 S N 2.743 118.512 115.700 0.116 0.000 2.516 56 S HA 0.476 4.949 4.470 0.005 0.000 0.282 56 S C 1.116 175.748 174.600 0.053 0.000 1.286 56 S CA -0.171 58.074 58.200 0.074 0.000 1.066 56 S CB 0.941 64.177 63.200 0.060 0.000 0.884 56 S HN 1.150 nan 8.310 nan 0.000 0.491 57 G N 1.304 110.135 108.800 0.053 0.000 2.352 57 G HA2 -0.216 3.747 3.960 0.005 0.000 0.204 57 G HA3 -0.216 3.747 3.960 0.005 0.000 0.204 57 G C 0.085 175.019 174.900 0.057 0.000 1.004 57 G CA -0.236 44.892 45.100 0.047 0.000 0.648 57 G HN 1.974 nan 8.290 nan 0.000 0.491 58 V N 0.335 120.283 119.914 0.056 0.000 2.498 58 V HA 0.743 4.866 4.120 0.005 0.000 0.279 58 V C -1.186 175.004 176.094 0.159 0.000 1.048 58 V CA -2.046 60.296 62.300 0.071 0.000 0.967 58 V CB 0.669 32.466 31.823 -0.044 0.000 0.988 58 V HN 0.127 nan 8.190 nan 0.000 0.473 59 P HA 0.100 nan 4.420 nan 0.000 0.271 59 P C 0.756 178.187 177.300 0.219 0.000 1.212 59 P CA 0.698 63.933 63.100 0.226 0.000 0.788 59 P CB 0.458 32.304 31.700 0.243 0.000 0.865 60 A N 2.190 125.076 122.820 0.110 0.000 2.169 60 A HA -0.102 4.221 4.320 0.005 0.000 0.212 60 A C 1.913 179.519 177.584 0.036 0.000 1.153 60 A CA 0.751 52.831 52.037 0.073 0.000 0.756 60 A CB -0.781 18.238 19.000 0.031 0.000 0.813 60 A HN 0.663 nan 8.150 nan 0.000 0.471 61 R N -1.542 118.945 120.500 -0.022 0.000 2.241 61 R HA -0.013 4.330 4.340 0.005 0.000 0.224 61 R C -0.539 175.624 176.300 -0.227 0.000 1.101 61 R CA 0.555 56.563 56.100 -0.152 0.000 0.995 61 R CB -0.441 29.697 30.300 -0.270 0.000 0.870 61 R HN 0.310 nan 8.270 nan 0.000 0.463 62 F N 1.443 121.385 119.950 -0.013 0.000 2.397 62 F HA 0.390 4.920 4.527 0.005 0.000 0.331 62 F C 0.287 176.056 175.800 -0.052 0.000 1.090 62 F CA -0.237 57.737 58.000 -0.043 0.000 1.065 62 F CB 1.891 40.881 39.000 -0.018 0.000 1.184 62 F HN 0.116 nan 8.300 nan 0.000 0.499 63 S N 0.422 116.193 115.700 0.119 0.000 2.558 63 S HA 0.813 5.286 4.470 0.005 0.000 0.277 63 S C -0.922 173.651 174.600 -0.045 0.000 1.143 63 S CA -0.891 57.327 58.200 0.030 0.000 0.865 63 S CB 1.329 64.536 63.200 0.011 0.000 1.102 63 S HN 1.010 nan 8.310 nan 0.000 0.454 64 G N 0.311 109.091 108.800 -0.035 0.000 2.563 64 G HA2 0.838 4.801 3.960 0.005 0.000 0.302 64 G HA3 0.838 4.801 3.960 0.005 0.000 0.302 64 G C -0.796 174.134 174.900 0.050 0.000 1.301 64 G CA -0.386 44.690 45.100 -0.041 0.000 0.965 64 G HN 1.725 nan 8.290 nan 0.000 0.480 65 S N -1.067 114.699 115.700 0.109 0.000 2.643 65 S HA 0.962 5.435 4.470 0.005 0.000 0.270 65 S C -0.054 174.645 174.600 0.164 0.000 1.166 65 S CA 0.006 58.276 58.200 0.117 0.000 0.815 65 S CB 1.585 64.809 63.200 0.040 0.000 1.139 65 S HN 2.657 nan 8.310 nan 0.000 0.472 66 G N -0.087 108.746 108.800 0.054 0.000 2.353 66 G HA2 0.497 4.460 3.960 0.005 0.000 0.615 66 G HA3 0.497 4.460 3.960 0.005 0.000 0.615 66 G C -0.566 174.168 174.900 -0.277 0.000 1.280 66 G CA 0.372 45.368 45.100 -0.174 0.000 1.000 66 G HN 2.498 nan 8.290 nan 0.000 0.516 67 S N -2.422 112.838 115.700 -0.734 0.000 2.683 67 S HA 0.845 5.319 4.470 0.005 0.000 0.264 67 S C 1.293 175.630 174.600 -0.439 0.000 1.066 67 S CA 0.715 58.672 58.200 -0.405 0.000 0.846 67 S CB 0.908 64.068 63.200 -0.066 0.000 1.114 67 S HN 3.096 nan 8.310 nan 0.000 0.476 68 G N 1.344 110.113 108.800 -0.052 0.000 3.181 68 G HA2 -0.361 3.602 3.960 0.005 0.000 0.322 68 G HA3 -0.361 3.602 3.960 0.005 0.000 0.322 68 G C 0.984 175.931 174.900 0.079 0.000 1.246 68 G CA 2.177 47.275 45.100 -0.003 0.000 0.989 68 G HN 2.309 nan 8.290 nan 0.000 0.607 69 T N -3.182 111.349 114.554 -0.038 0.000 2.966 69 T HA 0.403 4.756 4.350 0.005 0.000 0.254 69 T C 0.249 174.974 174.700 0.042 0.000 0.961 69 T CA 1.043 63.213 62.100 0.116 0.000 0.915 69 T CB 0.784 69.697 68.868 0.074 0.000 1.186 69 T HN 0.434 nan 8.240 nan 0.000 0.505 70 D N 0.954 121.181 120.400 -0.289 0.000 2.198 70 D HA 0.671 5.314 4.640 0.005 0.000 0.245 70 D C -1.163 174.750 176.300 -0.645 0.000 1.079 70 D CA -0.405 53.446 54.000 -0.248 0.000 0.854 70 D CB 0.824 41.538 40.800 -0.144 0.000 1.148 70 D HN 0.208 nan 8.370 nan 0.000 0.456 71 F N 0.090 120.135 119.950 0.158 0.000 2.650 71 F HA 0.594 5.124 4.527 0.005 0.000 0.320 71 F C 0.085 176.092 175.800 0.346 0.000 1.091 71 F CA -0.794 57.358 58.000 0.253 0.000 0.962 71 F CB 1.875 41.057 39.000 0.304 0.000 1.363 71 F HN 0.210 nan 8.300 nan 0.000 0.482 72 S N 1.020 117.035 115.700 0.524 0.000 2.556 72 S HA 0.659 5.132 4.470 0.005 0.000 0.280 72 S C -2.218 172.231 174.600 -0.252 0.000 1.141 72 S CA -0.764 57.553 58.200 0.195 0.000 0.883 72 S CB 1.621 64.860 63.200 0.065 0.000 1.103 72 S HN 0.761 nan 8.310 nan 0.000 0.453 73 L N 1.984 122.726 121.223 -0.801 0.000 2.317 73 L HA 0.806 5.149 4.340 0.005 0.000 0.281 73 L C -1.140 175.458 176.870 -0.454 0.000 1.024 73 L CA -0.234 54.057 54.840 -0.916 0.000 0.810 73 L CB 1.275 42.437 42.059 -1.495 0.000 1.240 73 L HN 0.880 nan 8.230 nan 0.000 0.427 74 N N 4.719 123.250 118.700 -0.281 0.000 2.346 74 N HA 0.590 5.333 4.740 0.005 0.000 0.289 74 N C -1.387 174.019 175.510 -0.173 0.000 1.027 74 N CA -0.227 52.704 53.050 -0.197 0.000 0.864 74 N CB 1.778 40.190 38.487 -0.125 0.000 1.370 74 N HN 0.501 nan 8.380 nan 0.000 0.481 75 I N 2.252 122.673 120.570 -0.248 0.000 2.405 75 I HA 0.205 4.378 4.170 0.005 0.000 0.280 75 I C 0.949 176.919 176.117 -0.244 0.000 1.027 75 I CA -0.662 60.421 61.300 -0.362 0.000 1.161 75 I CB 1.066 38.768 38.000 -0.496 0.000 1.300 75 I HN 0.622 nan 8.210 nan 0.000 0.463 76 H N 7.860 126.794 119.070 -0.227 0.000 2.343 76 H HA 0.107 4.666 4.556 0.005 0.000 0.307 76 H C -1.586 173.646 175.328 -0.160 0.000 1.045 76 H CA 1.060 57.013 56.048 -0.159 0.000 1.281 76 H CB -0.413 29.278 29.762 -0.118 0.000 1.425 76 H HN 0.243 nan 8.280 nan 0.000 0.540 77 P HA 0.034 nan 4.420 nan 0.000 0.268 77 P C -0.695 176.541 177.300 -0.107 0.000 1.541 77 P CA 0.167 63.269 63.100 0.004 0.000 1.093 77 P CB 0.605 32.301 31.700 -0.006 0.000 1.551 78 V N 4.248 124.087 119.914 -0.125 0.000 2.637 78 V HA 0.127 4.251 4.120 0.005 0.000 0.296 78 V C 0.479 176.522 176.094 -0.085 0.000 1.046 78 V CA 0.413 62.624 62.300 -0.148 0.000 1.066 78 V CB 0.312 32.060 31.823 -0.125 0.000 0.968 78 V HN 0.570 nan 8.190 nan 0.000 0.483 79 E N 3.269 123.429 120.200 -0.068 0.000 2.404 79 E HA 0.466 4.819 4.350 0.005 0.000 0.264 79 E C 0.413 177.021 176.600 0.014 0.000 0.946 79 E CA -0.714 55.672 56.400 -0.023 0.000 0.806 79 E CB 1.099 30.788 29.700 -0.019 0.000 1.334 79 E HN 0.462 nan 8.360 nan 0.000 0.429 80 E N 0.530 120.741 120.200 0.018 0.000 2.086 80 E HA -0.245 4.108 4.350 0.005 0.000 0.205 80 E C 1.163 177.798 176.600 0.058 0.000 1.027 80 E CA 2.253 58.671 56.400 0.030 0.000 0.830 80 E CB -0.254 29.458 29.700 0.021 0.000 0.751 80 E HN 0.486 nan 8.360 nan 0.000 0.456 81 D N 0.351 120.795 120.400 0.073 0.000 2.309 81 D HA -0.112 4.532 4.640 0.005 0.000 0.212 81 D C 0.782 177.182 176.300 0.167 0.000 0.968 81 D CA 0.793 54.857 54.000 0.106 0.000 0.882 81 D CB -0.199 40.669 40.800 0.114 0.000 0.918 81 D HN 0.242 nan 8.370 nan 0.000 0.503 82 D N 0.452 120.964 120.400 0.186 0.000 2.347 82 D HA -0.005 4.638 4.640 0.005 0.000 0.213 82 D C 1.148 177.638 176.300 0.316 0.000 0.985 82 D CA -0.045 54.146 54.000 0.317 0.000 0.879 82 D CB 0.153 41.082 40.800 0.215 0.000 0.919 82 D HN 0.413 nan 8.370 nan 0.000 0.526 83 I N -0.783 119.899 120.570 0.187 0.000 2.576 83 I HA 0.401 4.574 4.170 0.005 0.000 0.288 83 I C 0.135 176.341 176.117 0.148 0.000 1.126 83 I CA -0.215 61.184 61.300 0.165 0.000 1.362 83 I CB -0.033 38.026 38.000 0.097 0.000 1.419 83 I HN -0.199 nan 8.210 nan 0.000 0.533 84 A N 5.594 128.523 122.820 0.181 0.000 2.457 84 A HA 0.688 5.011 4.320 0.005 0.000 0.305 84 A C -1.152 176.421 177.584 -0.019 0.000 1.110 84 A CA -0.920 51.133 52.037 0.026 0.000 0.616 84 A CB 0.930 19.869 19.000 -0.102 0.000 1.371 84 A HN 0.724 nan 8.150 nan 0.000 0.525 85 M N 0.147 119.641 119.600 -0.176 0.000 2.367 85 M HA 0.737 5.221 4.480 0.005 0.000 0.339 85 M C -1.906 174.116 176.300 -0.463 0.000 1.177 85 M CA -0.181 55.000 55.300 -0.199 0.000 1.068 85 M CB 0.726 33.215 32.600 -0.186 0.000 1.602 85 M HN 0.480 nan 8.290 nan 0.000 0.457 86 Y N 3.955 124.182 120.300 -0.122 0.000 2.350 86 Y HA 0.590 5.143 4.550 0.005 0.000 0.338 86 Y C -1.265 174.595 175.900 -0.067 0.000 0.961 86 Y CA -0.374 57.761 58.100 0.059 0.000 1.100 86 Y CB 1.258 39.840 38.460 0.204 0.000 1.179 86 Y HN 0.575 nan 8.280 nan 0.000 0.454 87 F N 1.465 121.654 119.950 0.400 0.000 2.507 87 F HA 0.568 5.098 4.527 0.006 0.000 0.327 87 F C -0.024 175.893 175.800 0.194 0.000 1.068 87 F CA -0.836 57.350 58.000 0.310 0.000 0.965 87 F CB 1.256 40.436 39.000 0.301 0.000 1.192 87 F HN 0.415 nan 8.300 nan 0.000 0.476 88 c N 3.449 122.166 118.600 0.196 0.000 2.341 88 c HA 0.597 5.170 4.570 0.005 0.000 0.338 88 c C -0.847 173.178 174.090 -0.109 0.000 1.257 88 c CA -0.158 55.980 56.329 -0.318 0.000 1.883 88 c CB 0.512 42.805 42.510 -0.362 0.000 2.334 88 c HN 0.767 nan 8.230 nan 0.000 0.524 89 Q N 3.812 123.433 119.800 -0.297 0.000 2.268 89 Q HA 0.378 4.721 4.340 0.005 0.000 0.266 89 Q C -1.423 174.347 176.000 -0.384 0.000 1.006 89 Q CA -0.153 55.395 55.803 -0.425 0.000 0.824 89 Q CB 2.141 30.596 28.738 -0.472 0.000 1.306 89 Q HN 0.961 nan 8.270 nan 0.000 0.424 90 Q N 0.809 120.397 119.800 -0.354 0.000 2.248 90 Q HA 0.695 5.039 4.340 0.005 0.000 0.263 90 Q C -0.559 175.331 176.000 -0.183 0.000 1.007 90 Q CA -0.533 55.119 55.803 -0.251 0.000 0.877 90 Q CB 1.784 30.415 28.738 -0.178 0.000 1.315 90 Q HN 0.388 nan 8.270 nan 0.000 0.454 91 S N -0.092 115.522 115.700 -0.144 0.000 2.846 91 S HA 0.191 4.664 4.470 0.005 0.000 0.249 91 S C 0.678 175.264 174.600 -0.023 0.000 1.028 91 S CA -0.349 57.742 58.200 -0.181 0.000 1.043 91 S CB 0.248 63.278 63.200 -0.283 0.000 0.990 91 S HN 0.639 nan 8.310 nan 0.000 0.564 92 R N 2.728 123.248 120.500 0.034 0.000 2.052 92 R HA 0.217 4.561 4.340 0.005 0.000 0.226 92 R C 0.273 176.614 176.300 0.069 0.000 1.145 92 R CA 1.528 57.641 56.100 0.022 0.000 0.952 92 R CB 0.038 30.355 30.300 0.028 0.000 0.847 92 R HN 0.157 nan 8.270 nan 0.000 0.431 93 K N -0.317 120.126 120.400 0.071 0.000 2.295 93 K HA 0.353 4.676 4.320 0.005 0.000 0.239 93 K C -0.929 175.531 176.600 -0.232 0.000 0.991 93 K CA -0.938 55.334 56.287 -0.025 0.000 0.845 93 K CB 2.146 34.622 32.500 -0.039 0.000 1.197 93 K HN 0.108 nan 8.250 nan 0.000 0.441 94 I N 2.953 123.290 120.570 -0.388 0.000 2.412 94 I HA 0.341 4.515 4.170 0.005 0.000 0.296 94 I C -2.047 173.867 176.117 -0.337 0.000 0.987 94 I CA -2.269 58.623 61.300 -0.680 0.000 1.180 94 I CB 1.623 39.260 38.000 -0.606 0.000 1.340 94 I HN 0.506 nan 8.210 nan 0.000 0.455 95 P HA 0.098 nan 4.420 nan 0.000 0.271 95 P C -1.564 175.532 177.300 -0.341 0.000 1.218 95 P CA 0.203 63.095 63.100 -0.346 0.000 0.780 95 P CB 0.286 31.895 31.700 -0.151 0.000 0.901 96 Y N 0.855 121.119 120.300 -0.060 0.000 2.436 96 Y HA 0.232 4.785 4.550 0.005 0.000 0.336 96 Y C 1.666 177.496 175.900 -0.117 0.000 1.049 96 Y CA -0.303 57.727 58.100 -0.117 0.000 1.294 96 Y CB 0.535 38.910 38.460 -0.140 0.000 1.179 96 Y HN 0.344 nan 8.280 nan 0.000 0.520 97 T N 0.092 114.634 114.554 -0.021 0.000 2.945 97 T HA 0.696 5.049 4.350 0.005 0.000 0.286 97 T C -0.856 173.750 174.700 -0.157 0.000 1.025 97 T CA -0.825 61.270 62.100 -0.007 0.000 1.039 97 T CB 1.284 70.161 68.868 0.016 0.000 1.068 97 T HN 0.260 nan 8.240 nan 0.000 0.497 98 F N -0.156 119.775 119.950 -0.033 0.000 2.538 98 F HA 0.680 5.211 4.527 0.006 0.000 0.325 98 F C 1.105 176.932 175.800 0.044 0.000 1.066 98 F CA -0.737 57.249 58.000 -0.023 0.000 0.946 98 F CB 1.726 40.657 39.000 -0.114 0.000 1.199 98 F HN 1.003 nan 8.300 nan 0.000 0.473 99 G N 0.068 109.046 108.800 0.297 0.000 2.634 99 G HA2 0.378 4.342 3.960 0.005 0.000 0.255 99 G HA3 0.378 4.342 3.960 0.005 0.000 0.255 99 G C 0.973 176.091 174.900 0.363 0.000 1.205 99 G CA -0.244 44.999 45.100 0.239 0.000 0.884 99 G HN 0.949 nan 8.290 nan 0.000 0.549 100 G N -1.196 107.750 108.800 0.243 0.000 2.625 100 G HA2 0.449 4.413 3.960 0.005 0.000 0.214 100 G HA3 0.449 4.413 3.960 0.005 0.000 0.214 100 G C 1.044 176.070 174.900 0.210 0.000 1.132 100 G CA 0.979 46.224 45.100 0.242 0.000 0.782 100 G HN 1.983 nan 8.290 nan 0.000 0.538 101 G N -1.902 106.948 108.800 0.083 0.000 2.712 101 G HA2 0.116 4.079 3.960 0.005 0.000 0.686 101 G HA3 0.116 4.079 3.960 0.005 0.000 0.686 101 G C -0.547 174.277 174.900 -0.127 0.000 1.321 101 G CA -0.319 44.568 45.100 -0.355 0.000 0.813 101 G HN 0.655 nan 8.290 nan 0.000 0.599 102 T N 1.592 116.097 114.554 -0.083 0.000 2.881 102 T HA 0.529 4.882 4.350 0.005 0.000 0.291 102 T C 0.097 174.843 174.700 0.076 0.000 0.990 102 T CA -0.551 61.576 62.100 0.044 0.000 0.976 102 T CB 1.517 70.463 68.868 0.130 0.000 0.970 102 T HN 0.755 nan 8.240 nan 0.000 0.438 103 K N 4.939 125.372 120.400 0.055 0.000 2.234 103 K HA 0.477 4.800 4.320 0.005 0.000 0.277 103 K C -0.695 175.983 176.600 0.130 0.000 1.038 103 K CA -0.636 55.705 56.287 0.090 0.000 0.888 103 K CB 0.522 33.053 32.500 0.052 0.000 1.091 103 K HN 0.529 nan 8.250 nan 0.000 0.467 104 L N 5.160 126.498 121.223 0.191 0.000 2.292 104 L HA 0.288 4.631 4.340 0.005 0.000 0.284 104 L C 0.182 177.144 176.870 0.154 0.000 1.065 104 L CA -0.384 54.551 54.840 0.159 0.000 0.806 104 L CB 1.060 43.227 42.059 0.180 0.000 1.175 104 L HN 0.786 nan 8.230 nan 0.000 0.431 105 E N 3.288 123.577 120.200 0.148 0.000 2.359 105 E HA 0.526 4.880 4.350 0.005 0.000 0.266 105 E C -0.993 175.692 176.600 0.142 0.000 0.920 105 E CA -1.064 55.441 56.400 0.176 0.000 0.788 105 E CB 2.107 31.976 29.700 0.282 0.000 1.279 105 E HN 0.208 nan 8.360 nan 0.000 0.438 106 I N 2.082 122.715 120.570 0.105 0.000 2.471 106 I HA 0.094 4.267 4.170 0.005 0.000 0.286 106 I C 0.362 176.499 176.117 0.034 0.000 1.079 106 I CA -0.375 60.947 61.300 0.036 0.000 1.398 106 I CB 0.293 38.272 38.000 -0.035 0.000 1.403 106 I HN 0.628 nan 8.210 nan 0.000 0.530 107 K N 8.086 128.498 120.400 0.020 0.000 2.350 107 K HA 0.280 4.603 4.320 0.005 0.000 0.279 107 K C -0.235 176.236 176.600 -0.216 0.000 1.027 107 K CA 0.049 56.343 56.287 0.013 0.000 0.969 107 K CB 0.879 33.402 32.500 0.039 0.000 0.954 107 K HN 0.691 nan 8.250 nan 0.000 0.474 108 R N 2.170 122.368 120.500 -0.503 0.000 2.795 108 R HA 0.607 4.951 4.340 0.005 0.000 0.268 108 R C -1.358 174.720 176.300 -0.371 0.000 1.041 108 R CA -0.722 55.026 56.100 -0.587 0.000 0.927 108 R CB 1.385 31.103 30.300 -0.969 0.000 1.235 108 R HN 0.748 nan 8.270 nan 0.000 0.463 109 A N 1.500 124.208 122.820 -0.186 0.000 2.354 109 A HA 0.275 4.599 4.320 0.005 0.000 0.269 109 A C -0.619 177.044 177.584 0.131 0.000 1.109 109 A CA -0.350 51.688 52.037 0.001 0.000 0.800 109 A CB 0.225 19.228 19.000 0.005 0.000 1.045 109 A HN 0.665 nan 8.150 nan 0.000 0.489 110 D N 0.431 120.981 120.400 0.250 0.000 2.478 110 D HA 0.390 5.033 4.640 0.005 0.000 0.234 110 D C 0.165 176.637 176.300 0.287 0.000 1.154 110 D CA 1.669 55.884 54.000 0.358 0.000 0.874 110 D CB 0.694 41.653 40.800 0.265 0.000 1.198 110 D HN 0.791 nan 8.370 nan 0.000 0.455 111 A N 0.642 123.676 122.820 0.357 0.000 2.488 111 A HA 0.663 4.986 4.320 0.005 0.000 0.295 111 A C -0.695 176.979 177.584 0.151 0.000 1.045 111 A CA -0.607 51.566 52.037 0.227 0.000 0.703 111 A CB 1.488 20.605 19.000 0.195 0.000 1.271 111 A HN 0.540 nan 8.150 nan 0.000 0.400 112 A N 3.715 126.587 122.820 0.087 0.000 2.340 112 A HA 0.796 5.119 4.320 0.005 0.000 0.268 112 A C -2.108 175.471 177.584 -0.008 0.000 1.100 112 A CA -1.450 50.580 52.037 -0.013 0.000 0.803 112 A CB -0.187 18.840 19.000 0.045 0.000 1.043 112 A HN 0.632 nan 8.150 nan 0.000 0.488 113 P HA 0.180 nan 4.420 nan 0.000 0.272 113 P C -0.469 176.871 177.300 0.067 0.000 1.240 113 P CA 0.093 63.233 63.100 0.068 0.000 0.791 113 P CB 0.536 32.179 31.700 -0.095 0.000 0.978 114 T N 0.904 115.528 114.554 0.117 0.000 2.772 114 T HA 0.352 4.705 4.350 0.005 0.000 0.288 114 T C -0.127 174.638 174.700 0.108 0.000 0.994 114 T CA -0.368 61.786 62.100 0.091 0.000 0.951 114 T CB 0.484 69.409 68.868 0.095 0.000 0.933 114 T HN 0.082 nan 8.240 nan 0.000 0.447 115 V N 3.412 123.366 119.914 0.067 0.000 2.483 115 V HA 0.665 4.789 4.120 0.005 0.000 0.295 115 V C -0.025 176.101 176.094 0.053 0.000 1.035 115 V CA -0.631 61.705 62.300 0.060 0.000 0.896 115 V CB 1.850 33.665 31.823 -0.013 0.000 0.986 115 V HN 0.935 nan 8.190 nan 0.000 0.447 116 S N 4.662 120.417 115.700 0.093 0.000 2.547 116 S HA 0.688 5.161 4.470 0.005 0.000 0.281 116 S C -0.714 173.781 174.600 -0.174 0.000 1.118 116 S CA -0.405 57.776 58.200 -0.031 0.000 0.947 116 S CB 1.977 65.277 63.200 0.166 0.000 1.053 116 S HN 0.672 nan 8.310 nan 0.000 0.482 117 I N 2.558 122.873 120.570 -0.425 0.000 2.603 117 I HA 0.703 4.876 4.170 0.005 0.000 0.300 117 I C -1.878 173.831 176.117 -0.680 0.000 1.017 117 I CA -1.075 60.065 61.300 -0.266 0.000 1.098 117 I CB 1.071 39.099 38.000 0.046 0.000 1.279 117 I HN 0.590 nan 8.210 nan 0.000 0.437 118 F N 6.883 126.855 119.950 0.037 0.000 2.561 118 F HA 0.541 5.069 4.527 0.002 0.000 0.313 118 F C -2.273 173.391 175.800 -0.227 0.000 1.126 118 F CA -1.881 56.049 58.000 -0.116 0.000 0.918 118 F CB 1.678 40.632 39.000 -0.076 0.000 1.199 118 F HN 0.242 nan 8.300 nan 0.000 0.444 119 P HA 0.292 nan 4.420 nan 0.000 0.276 119 P C -2.762 174.392 177.300 -0.244 0.000 1.261 119 P CA -1.734 61.044 63.100 -0.537 0.000 0.800 119 P CB 0.382 31.507 31.700 -0.959 0.000 1.066 120 P HA 0.033 nan 4.420 nan 0.000 0.269 120 P C 0.247 177.437 177.300 -0.183 0.000 1.209 120 P CA 0.284 63.204 63.100 -0.300 0.000 0.776 120 P CB 0.135 31.506 31.700 -0.547 0.000 0.876 121 S N 0.578 116.199 115.700 -0.132 0.000 2.632 121 S HA 0.186 4.659 4.470 0.005 0.000 0.267 121 S C 1.193 175.752 174.600 -0.068 0.000 1.276 121 S CA -0.279 57.871 58.200 -0.083 0.000 0.998 121 S CB 0.620 63.779 63.200 -0.067 0.000 0.953 121 S HN 0.318 nan 8.310 nan 0.000 0.547 122 S N 1.369 117.045 115.700 -0.040 0.000 2.368 122 S HA -0.128 4.345 4.470 0.005 0.000 0.225 122 S C 1.676 176.259 174.600 -0.028 0.000 1.030 122 S CA 1.672 59.858 58.200 -0.023 0.000 0.999 122 S CB -0.672 62.521 63.200 -0.011 0.000 0.844 122 S HN 0.846 nan 8.310 nan 0.000 0.459 123 E N 1.424 121.605 120.200 -0.032 0.000 2.085 123 E HA -0.196 4.157 4.350 0.005 0.000 0.194 123 E C 2.151 178.728 176.600 -0.038 0.000 0.994 123 E CA 1.191 57.572 56.400 -0.030 0.000 0.801 123 E CB -0.226 29.455 29.700 -0.031 0.000 0.743 123 E HN 0.598 nan 8.360 nan 0.000 0.453 124 Q N 0.186 119.953 119.800 -0.055 0.000 2.083 124 Q HA -0.081 4.263 4.340 0.005 0.000 0.198 124 Q C 2.104 178.067 176.000 -0.061 0.000 0.969 124 Q CA 0.758 56.522 55.803 -0.065 0.000 0.838 124 Q CB -0.013 28.669 28.738 -0.094 0.000 0.900 124 Q HN 0.303 nan 8.270 nan 0.000 0.436 125 L N 0.222 121.408 121.223 -0.062 0.000 2.127 125 L HA -0.186 4.158 4.340 0.005 0.000 0.211 125 L C 2.291 179.154 176.870 -0.013 0.000 1.089 125 L CA 1.439 56.257 54.840 -0.037 0.000 0.757 125 L CB -0.420 41.631 42.059 -0.013 0.000 0.899 125 L HN 0.275 nan 8.230 nan 0.000 0.434 126 T N -1.927 112.619 114.554 -0.015 0.000 2.929 126 T HA -0.161 4.192 4.350 0.005 0.000 0.271 126 T C 1.978 176.672 174.700 -0.009 0.000 1.085 126 T CA 1.513 63.609 62.100 -0.007 0.000 1.125 126 T CB -0.046 68.816 68.868 -0.009 0.000 0.874 126 T HN 0.250 nan 8.240 nan 0.000 0.494 127 S N -0.499 115.191 115.700 -0.017 0.000 2.558 127 S HA 0.318 4.792 4.470 0.005 0.000 0.217 127 S C 1.685 176.276 174.600 -0.015 0.000 0.975 127 S CA 0.810 58.999 58.200 -0.017 0.000 0.912 127 S CB -0.367 62.819 63.200 -0.024 0.000 0.776 127 S HN 0.712 nan 8.310 nan 0.000 0.526 128 G N -0.262 108.531 108.800 -0.012 0.000 2.157 128 G HA2 -0.110 3.853 3.960 0.005 0.000 0.239 128 G HA3 -0.110 3.853 3.960 0.005 0.000 0.239 128 G C 0.276 175.169 174.900 -0.012 0.000 0.982 128 G CA -0.105 44.992 45.100 -0.004 0.000 0.650 128 G HN 0.975 nan 8.290 nan 0.000 0.527 129 G N -0.975 107.804 108.800 -0.035 0.000 2.511 129 G HA2 0.919 4.883 3.960 0.005 0.000 0.318 129 G HA3 0.919 4.883 3.960 0.005 0.000 0.318 129 G C -0.471 174.364 174.900 -0.107 0.000 1.210 129 G CA -0.119 44.947 45.100 -0.057 0.000 0.969 129 G HN 1.680 nan 8.290 nan 0.000 0.484 130 A N 0.412 123.139 122.820 -0.154 0.000 2.476 130 A HA 0.711 5.034 4.320 0.005 0.000 0.280 130 A C -0.424 176.975 177.584 -0.308 0.000 1.081 130 A CA -0.454 51.397 52.037 -0.309 0.000 0.753 130 A CB 1.251 19.977 19.000 -0.457 0.000 1.248 130 A HN 0.771 nan 8.150 nan 0.000 0.424 131 S N 0.884 116.409 115.700 -0.291 0.000 2.454 131 S HA 0.643 5.117 4.470 0.005 0.000 0.306 131 S C -0.254 174.197 174.600 -0.248 0.000 1.100 131 S CA -0.541 57.511 58.200 -0.247 0.000 1.087 131 S CB 1.605 64.700 63.200 -0.175 0.000 1.019 131 S HN 0.675 nan 8.310 nan 0.000 0.480 132 V N 3.631 123.398 119.914 -0.246 0.000 2.398 132 V HA 0.535 4.658 4.120 0.005 0.000 0.286 132 V C -0.260 175.822 176.094 -0.020 0.000 1.026 132 V CA -0.614 61.633 62.300 -0.089 0.000 0.868 132 V CB 1.502 33.303 31.823 -0.037 0.000 0.982 132 V HN 0.672 nan 8.190 nan 0.000 0.443 133 V N 3.489 123.479 119.914 0.127 0.000 2.715 133 V HA 0.577 4.700 4.120 0.005 0.000 0.310 133 V C -0.388 175.802 176.094 0.161 0.000 1.054 133 V CA -0.498 61.845 62.300 0.071 0.000 0.928 133 V CB 1.990 33.719 31.823 -0.157 0.000 1.007 133 V HN 1.011 nan 8.190 nan 0.000 0.437 134 c N 5.071 123.676 118.600 0.009 0.000 2.481 134 c HA 0.760 5.333 4.570 0.005 0.000 0.324 134 c C -1.214 172.761 174.090 -0.192 0.000 1.170 134 c CA -0.649 55.651 56.329 -0.048 0.000 1.361 134 c CB 0.343 42.813 42.510 -0.067 0.000 1.977 134 c HN 0.680 nan 8.230 nan 0.000 0.459 135 F N 5.486 125.559 119.950 0.205 0.000 2.469 135 F HA 0.711 5.242 4.527 0.007 0.000 0.332 135 F C -0.143 175.725 175.800 0.113 0.000 1.103 135 F CA -0.950 57.145 58.000 0.158 0.000 0.979 135 F CB 1.469 40.586 39.000 0.195 0.000 1.137 135 F HN 0.242 nan 8.300 nan 0.000 0.463 136 L N 3.984 125.397 121.223 0.318 0.000 2.337 136 L HA 0.372 4.715 4.340 0.005 0.000 0.269 136 L C -0.555 176.572 176.870 0.429 0.000 1.018 136 L CA -0.239 54.747 54.840 0.243 0.000 0.876 136 L CB 0.656 42.756 42.059 0.069 0.000 1.236 136 L HN 0.535 nan 8.230 nan 0.000 0.436 137 N N 2.183 121.082 118.700 0.332 0.000 2.456 137 N HA 0.388 5.131 4.740 0.005 0.000 0.296 137 N C -0.613 175.026 175.510 0.214 0.000 1.102 137 N CA -0.984 52.217 53.050 0.252 0.000 0.924 137 N CB 0.778 39.342 38.487 0.128 0.000 1.186 137 N HN 0.467 nan 8.380 nan 0.000 0.492 138 N N 0.682 119.416 118.700 0.056 0.000 2.614 138 N HA -0.213 4.531 4.740 0.005 0.000 0.276 138 N C -1.588 173.964 175.510 0.069 0.000 1.119 138 N CA 0.738 53.778 53.050 -0.017 0.000 0.742 138 N CB -1.297 37.195 38.487 0.009 0.000 0.900 138 N HN 0.410 nan 8.380 nan 0.000 0.549 139 F N -1.566 118.438 119.950 0.090 0.000 2.611 139 F HA 0.861 5.390 4.527 0.003 0.000 0.324 139 F C -0.540 175.413 175.800 0.254 0.000 1.061 139 F CA -1.466 56.544 58.000 0.018 0.000 0.954 139 F CB 1.506 40.353 39.000 -0.255 0.000 1.301 139 F HN 0.053 nan 8.300 nan 0.000 0.482 140 Y N 2.028 122.564 120.300 0.394 0.000 2.521 140 Y HA 0.508 5.061 4.550 0.005 0.000 0.332 140 Y C -2.944 173.302 175.900 0.576 0.000 1.121 140 Y CA -2.176 56.204 58.100 0.467 0.000 1.037 140 Y CB 2.553 41.157 38.460 0.240 0.000 1.330 140 Y HN 0.533 nan 8.280 nan 0.000 0.452 141 P HA 0.045 nan 4.420 nan 0.000 0.277 141 P C 0.158 177.403 177.300 -0.092 0.000 1.276 141 P CA -0.090 62.493 63.100 -0.862 0.000 0.788 141 P CB 1.135 32.459 31.700 -0.626 0.000 1.114 142 K N -0.142 120.039 120.400 -0.364 0.000 2.103 142 K HA -0.091 4.233 4.320 0.005 0.000 0.207 142 K C 0.128 176.734 176.600 0.010 0.000 1.048 142 K CA 1.265 57.301 56.287 -0.419 0.000 0.930 142 K CB -0.829 31.059 32.500 -1.021 0.000 0.716 142 K HN 0.473 nan 8.250 nan 0.000 0.444 143 D N 0.896 121.247 120.400 -0.083 0.000 2.450 143 D HA 0.026 4.669 4.640 0.005 0.000 0.247 143 D C 0.075 176.383 176.300 0.015 0.000 1.162 143 D CA 0.511 54.477 54.000 -0.058 0.000 0.879 143 D CB 0.702 41.429 40.800 -0.122 0.000 1.163 143 D HN 0.163 nan 8.370 nan 0.000 0.472 144 I N 1.694 122.289 120.570 0.042 0.000 2.908 144 I HA 0.212 4.386 4.170 0.005 0.000 0.300 144 I C -1.637 174.507 176.117 0.045 0.000 1.385 144 I CA -0.746 60.555 61.300 0.003 0.000 1.004 144 I CB 2.560 40.445 38.000 -0.192 0.000 1.309 144 I HN 0.205 nan 8.210 nan 0.000 0.449 145 N N 4.180 122.880 118.700 0.001 0.000 2.240 145 N HA 0.745 5.489 4.740 0.005 0.000 0.302 145 N C -2.099 173.396 175.510 -0.024 0.000 1.106 145 N CA -0.391 52.674 53.050 0.025 0.000 0.778 145 N CB 2.377 40.869 38.487 0.009 0.000 1.431 145 N HN 0.283 nan 8.380 nan 0.000 0.479 146 V N 2.053 121.960 119.914 -0.012 0.000 2.588 146 V HA 0.492 4.615 4.120 0.005 0.000 0.304 146 V C -0.486 175.554 176.094 -0.091 0.000 1.042 146 V CA -0.815 61.423 62.300 -0.103 0.000 0.877 146 V CB 1.548 33.302 31.823 -0.117 0.000 0.996 146 V HN 0.679 nan 8.190 nan 0.000 0.425 147 K N 3.385 123.678 120.400 -0.178 0.000 2.397 147 K HA 0.459 4.782 4.320 0.005 0.000 0.253 147 K C -1.899 174.592 176.600 -0.181 0.000 0.932 147 K CA -0.581 55.650 56.287 -0.093 0.000 0.795 147 K CB 1.679 34.145 32.500 -0.056 0.000 1.159 147 K HN 0.660 nan 8.250 nan 0.000 0.424 148 W N 3.862 125.153 121.300 -0.015 0.000 2.349 148 W HA 0.366 5.030 4.660 0.006 0.000 0.309 148 W C 0.080 176.571 176.519 -0.045 0.000 1.083 148 W CA -0.570 56.764 57.345 -0.018 0.000 1.224 148 W CB 1.317 30.776 29.460 -0.001 0.000 1.256 148 W HN 0.219 nan 8.180 nan 0.000 0.461 149 K N 4.154 124.660 120.400 0.176 0.000 2.244 149 K HA 0.567 4.890 4.320 0.005 0.000 0.260 149 K C -0.823 175.758 176.600 -0.032 0.000 0.951 149 K CA -0.763 55.546 56.287 0.037 0.000 0.826 149 K CB 1.523 34.005 32.500 -0.030 0.000 1.108 149 K HN 0.391 nan 8.250 nan 0.000 0.433 150 I N 3.475 123.954 120.570 -0.151 0.000 2.382 150 I HA 0.067 4.240 4.170 0.005 0.000 0.286 150 I C 0.006 175.916 176.117 -0.346 0.000 1.002 150 I CA -0.203 60.868 61.300 -0.382 0.000 1.135 150 I CB 1.516 39.252 38.000 -0.440 0.000 1.288 150 I HN 0.775 nan 8.210 nan 0.000 0.448 151 D N 4.654 124.837 120.400 -0.362 0.000 2.382 151 D HA -0.223 4.420 4.640 0.005 0.000 0.163 151 D C 1.072 177.293 176.300 -0.131 0.000 1.469 151 D CA 2.264 56.142 54.000 -0.204 0.000 1.338 151 D CB -0.608 40.132 40.800 -0.101 0.000 1.241 151 D HN 0.990 nan 8.370 nan 0.000 0.441 152 G N -1.645 107.078 108.800 -0.127 0.000 3.897 152 G HA2 0.124 4.087 3.960 0.005 0.000 0.207 152 G HA3 0.124 4.087 3.960 0.005 0.000 0.207 152 G C 0.040 174.899 174.900 -0.069 0.000 0.872 152 G CA 0.753 45.803 45.100 -0.083 0.000 0.872 152 G HN 0.882 nan 8.290 nan 0.000 0.442 153 S N 0.766 116.419 115.700 -0.079 0.000 2.638 153 S HA 0.694 5.167 4.470 0.005 0.000 0.298 153 S C -0.063 174.508 174.600 -0.048 0.000 1.111 153 S CA -0.112 58.055 58.200 -0.056 0.000 1.027 153 S CB 1.947 65.115 63.200 -0.053 0.000 1.064 153 S HN 0.632 nan 8.310 nan 0.000 0.525 154 E N 1.083 121.272 120.200 -0.019 0.000 2.374 154 E HA 0.475 4.828 4.350 0.005 0.000 0.260 154 E C -0.346 176.265 176.600 0.018 0.000 1.101 154 E CA -1.001 55.408 56.400 0.016 0.000 0.907 154 E CB 0.593 30.309 29.700 0.027 0.000 1.014 154 E HN 0.418 nan 8.360 nan 0.000 0.427 155 R N 0.571 121.110 120.500 0.065 0.000 2.803 155 R HA 0.194 4.537 4.340 0.005 0.000 0.276 155 R C -0.433 175.911 176.300 0.074 0.000 0.978 155 R CA -0.460 55.664 56.100 0.040 0.000 0.939 155 R CB 1.724 32.035 30.300 0.019 0.000 1.179 155 R HN 0.852 nan 8.270 nan 0.000 0.472 156 Q N 0.276 120.100 119.800 0.039 0.000 2.143 156 Q HA 0.308 4.651 4.340 0.005 0.000 0.242 156 Q C -0.405 175.610 176.000 0.026 0.000 0.790 156 Q CA -0.216 55.619 55.803 0.052 0.000 0.954 156 Q CB 1.028 29.794 28.738 0.046 0.000 1.155 156 Q HN 0.444 nan 8.270 nan 0.000 0.474 157 N N 0.230 118.929 118.700 -0.001 0.000 2.492 157 N HA 0.311 5.055 4.740 0.005 0.000 0.289 157 N C 0.476 175.957 175.510 -0.047 0.000 1.133 157 N CA 0.693 53.735 53.050 -0.013 0.000 0.961 157 N CB 1.513 39.994 38.487 -0.010 0.000 1.186 157 N HN 0.286 nan 8.380 nan 0.000 0.493 158 G N -0.246 108.525 108.800 -0.048 0.000 2.198 158 G HA2 -0.229 3.734 3.960 0.005 0.000 0.260 158 G HA3 -0.229 3.734 3.960 0.005 0.000 0.260 158 G C -0.443 174.378 174.900 -0.133 0.000 1.025 158 G CA 0.040 45.091 45.100 -0.081 0.000 0.769 158 G HN 0.404 nan 8.290 nan 0.000 0.507 159 V N 1.306 121.164 119.914 -0.093 0.000 2.334 159 V HA 0.593 4.716 4.120 0.005 0.000 0.281 159 V C 0.483 176.566 176.094 -0.019 0.000 1.016 159 V CA -0.629 61.613 62.300 -0.097 0.000 0.832 159 V CB 1.496 33.320 31.823 0.001 0.000 0.999 159 V HN 0.319 nan 8.190 nan 0.000 0.439 160 L N 5.346 126.548 121.223 -0.036 0.000 2.329 160 L HA 0.664 5.007 4.340 0.005 0.000 0.279 160 L C -0.304 176.539 176.870 -0.046 0.000 1.014 160 L CA -0.496 54.332 54.840 -0.019 0.000 0.814 160 L CB 1.851 43.894 42.059 -0.027 0.000 1.257 160 L HN 0.537 nan 8.230 nan 0.000 0.424 161 N N 1.114 119.754 118.700 -0.099 0.000 2.292 161 N HA 0.537 5.280 4.740 0.005 0.000 0.303 161 N C -1.232 173.964 175.510 -0.523 0.000 1.140 161 N CA -0.446 52.395 53.050 -0.349 0.000 0.788 161 N CB 2.365 40.552 38.487 -0.500 0.000 1.361 161 N HN 0.453 nan 8.380 nan 0.000 0.489 162 S N 0.471 115.762 115.700 -0.682 0.000 2.540 162 S HA 0.664 5.137 4.470 0.005 0.000 0.275 162 S C -1.843 172.505 174.600 -0.420 0.000 1.123 162 S CA -0.720 57.248 58.200 -0.386 0.000 0.907 162 S CB 0.798 63.954 63.200 -0.074 0.000 1.081 162 S HN 0.420 nan 8.310 nan 0.000 0.476 163 W N 2.904 124.290 121.300 0.143 0.000 2.736 163 W HA 0.373 5.035 4.660 0.005 0.000 0.335 163 W C 0.364 176.972 176.519 0.148 0.000 1.059 163 W CA -0.834 56.611 57.345 0.168 0.000 1.226 163 W CB 1.641 31.194 29.460 0.155 0.000 1.416 163 W HN 0.781 nan 8.180 nan 0.000 0.505 164 T N -1.344 113.423 114.554 0.356 0.000 2.847 164 T HA 0.230 4.584 4.350 0.005 0.000 0.279 164 T C -0.039 174.827 174.700 0.276 0.000 0.984 164 T CA -0.517 61.725 62.100 0.238 0.000 0.988 164 T CB 1.554 70.506 68.868 0.140 0.000 1.040 164 T HN 0.120 nan 8.240 nan 0.000 0.528 165 D N 0.229 120.739 120.400 0.184 0.000 2.411 165 D HA 0.174 4.817 4.640 0.005 0.000 0.251 165 D C 0.272 176.616 176.300 0.073 0.000 1.201 165 D CA -0.384 53.725 54.000 0.180 0.000 0.996 165 D CB 0.581 41.445 40.800 0.107 0.000 1.101 165 D HN 0.707 nan 8.370 nan 0.000 0.504 166 Q N 0.741 120.521 119.800 -0.032 0.000 2.330 166 Q HA -0.042 4.301 4.340 0.005 0.000 0.279 166 Q C -0.306 175.559 176.000 -0.224 0.000 1.024 166 Q CA 0.100 55.642 55.803 -0.434 0.000 0.900 166 Q CB 0.584 29.076 28.738 -0.410 0.000 1.221 166 Q HN 0.312 nan 8.270 nan 0.000 0.396 167 D N 1.897 122.143 120.400 -0.257 0.000 2.383 167 D HA -0.030 4.614 4.640 0.005 0.000 0.252 167 D C 0.608 176.836 176.300 -0.121 0.000 1.166 167 D CA 0.292 54.204 54.000 -0.148 0.000 0.879 167 D CB 1.005 41.719 40.800 -0.143 0.000 1.164 167 D HN 0.754 nan 8.370 nan 0.000 0.462 168 S N 3.660 119.315 115.700 -0.076 0.000 2.447 168 S HA -0.150 4.323 4.470 0.005 0.000 0.233 168 S C 1.579 176.144 174.600 -0.058 0.000 1.006 168 S CA 0.602 58.768 58.200 -0.057 0.000 0.957 168 S CB 0.243 63.423 63.200 -0.034 0.000 0.773 168 S HN 0.338 nan 8.310 nan 0.000 0.507 169 K N 2.164 122.527 120.400 -0.061 0.000 2.029 169 K HA 0.024 4.347 4.320 0.005 0.000 0.205 169 K C 1.416 177.976 176.600 -0.065 0.000 1.042 169 K CA 1.603 57.857 56.287 -0.054 0.000 0.949 169 K CB -0.190 32.282 32.500 -0.046 0.000 0.740 169 K HN 0.612 nan 8.250 nan 0.000 0.442 170 D N -2.014 118.338 120.400 -0.081 0.000 2.433 170 D HA 0.143 4.786 4.640 0.005 0.000 0.211 170 D C -0.339 175.884 176.300 -0.128 0.000 1.114 170 D CA 0.033 53.980 54.000 -0.089 0.000 0.837 170 D CB 0.449 41.206 40.800 -0.071 0.000 0.984 170 D HN -0.034 nan 8.370 nan 0.000 0.505 171 S N -0.814 114.793 115.700 -0.155 0.000 3.476 171 S HA -0.179 4.295 4.470 0.005 0.000 0.309 171 S C 0.519 174.968 174.600 -0.252 0.000 1.222 171 S CA 1.087 59.159 58.200 -0.212 0.000 0.922 171 S CB -2.250 60.819 63.200 -0.219 0.000 1.023 171 S HN 0.859 nan 8.310 nan 0.000 0.591 172 T N -1.500 112.914 114.554 -0.233 0.000 2.910 172 T HA 0.776 5.129 4.350 0.005 0.000 0.279 172 T C -0.353 174.071 174.700 -0.460 0.000 0.989 172 T CA -0.616 61.362 62.100 -0.202 0.000 0.968 172 T CB 1.085 69.885 68.868 -0.112 0.000 1.135 172 T HN 0.141 nan 8.240 nan 0.000 0.562 173 Y N -0.786 119.276 120.300 -0.396 0.000 2.549 173 Y HA 0.682 5.236 4.550 0.006 0.000 0.339 173 Y C 0.454 175.816 175.900 -0.896 0.000 1.053 173 Y CA -0.777 56.994 58.100 -0.549 0.000 1.105 173 Y CB 2.663 40.801 38.460 -0.537 0.000 1.258 173 Y HN 0.780 nan 8.280 nan 0.000 0.478 174 S N 2.449 118.062 115.700 -0.146 0.000 2.569 174 S HA 0.711 5.184 4.470 0.005 0.000 0.280 174 S C -1.344 173.489 174.600 0.387 0.000 1.111 174 S CA -0.882 57.393 58.200 0.124 0.000 0.887 174 S CB 1.928 65.183 63.200 0.093 0.000 1.095 174 S HN 0.652 nan 8.310 nan 0.000 0.476 175 M N 1.755 121.629 119.600 0.458 0.000 2.550 175 M HA 0.653 5.136 4.480 0.005 0.000 0.292 175 M C -1.648 174.743 176.300 0.152 0.000 1.221 175 M CA -0.360 55.055 55.300 0.192 0.000 0.873 175 M CB 2.154 34.837 32.600 0.139 0.000 1.727 175 M HN 0.606 nan 8.290 nan 0.000 0.459 176 S N 1.680 117.377 115.700 -0.005 0.000 2.561 176 S HA 0.644 5.117 4.470 0.005 0.000 0.303 176 S C -1.543 173.014 174.600 -0.071 0.000 1.110 176 S CA -0.433 57.819 58.200 0.087 0.000 1.034 176 S CB 1.739 65.073 63.200 0.223 0.000 1.010 176 S HN 0.709 nan 8.310 nan 0.000 0.482 177 S N 3.087 118.780 115.700 -0.011 0.000 2.519 177 S HA 0.708 5.182 4.470 0.005 0.000 0.309 177 S C -0.991 173.741 174.600 0.220 0.000 1.100 177 S CA -0.362 57.908 58.200 0.117 0.000 1.059 177 S CB 1.147 64.485 63.200 0.229 0.000 1.008 177 S HN 0.736 nan 8.310 nan 0.000 0.478 178 T N 5.523 120.129 114.554 0.087 0.000 2.812 178 T HA 0.424 4.777 4.350 0.005 0.000 0.282 178 T C -1.111 173.424 174.700 -0.276 0.000 0.990 178 T CA -0.539 61.521 62.100 -0.067 0.000 0.960 178 T CB 1.103 69.916 68.868 -0.092 0.000 0.948 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 4.181 125.045 121.223 -0.599 0.000 2.298 179 L HA 0.543 4.887 4.340 0.005 0.000 0.284 179 L C -0.687 175.926 176.870 -0.428 0.000 1.013 179 L CA -0.287 54.100 54.840 -0.755 0.000 0.824 179 L CB 1.012 42.172 42.059 -1.499 0.000 1.221 179 L HN 0.633 nan 8.230 nan 0.000 0.418 180 T N 6.474 120.864 114.554 -0.274 0.000 2.794 180 T HA 0.681 5.034 4.350 0.005 0.000 0.280 180 T C 0.012 174.636 174.700 -0.128 0.000 0.987 180 T CA -0.324 61.665 62.100 -0.185 0.000 0.993 180 T CB 1.761 70.549 68.868 -0.133 0.000 0.939 180 T HN 0.484 nan 8.240 nan 0.000 0.449 181 L N 1.706 122.871 121.223 -0.097 0.000 2.303 181 L HA 0.643 4.986 4.340 0.005 0.000 0.256 181 L C 0.734 177.600 176.870 -0.007 0.000 1.034 181 L CA -1.359 53.469 54.840 -0.020 0.000 0.832 181 L CB 2.134 44.231 42.059 0.064 0.000 1.403 181 L HN 0.664 nan 8.230 nan 0.000 0.419 182 T N -3.162 111.412 114.554 0.033 0.000 2.868 182 T HA 0.146 4.499 4.350 0.005 0.000 0.292 182 T C 0.792 175.538 174.700 0.077 0.000 1.028 182 T CA -0.547 61.574 62.100 0.034 0.000 1.059 182 T CB 1.442 70.334 68.868 0.040 0.000 0.991 182 T HN 0.735 nan 8.240 nan 0.000 0.531 183 K N 0.720 121.159 120.400 0.065 0.000 2.103 183 K HA -0.188 4.135 4.320 0.005 0.000 0.207 183 K C 1.382 178.080 176.600 0.162 0.000 1.048 183 K CA 1.840 58.199 56.287 0.120 0.000 0.930 183 K CB -0.246 32.299 32.500 0.076 0.000 0.716 183 K HN 0.644 nan 8.250 nan 0.000 0.444 184 D N 0.535 120.997 120.400 0.104 0.000 2.117 184 D HA -0.185 4.458 4.640 0.005 0.000 0.198 184 D C 1.778 178.142 176.300 0.106 0.000 0.982 184 D CA 1.165 55.216 54.000 0.084 0.000 0.828 184 D CB -0.049 40.782 40.800 0.052 0.000 0.967 184 D HN 0.480 nan 8.370 nan 0.000 0.464 185 E N -0.393 119.891 120.200 0.141 0.000 2.150 185 E HA -0.203 4.150 4.350 0.005 0.000 0.193 185 E C 2.014 178.801 176.600 0.312 0.000 0.985 185 E CA 0.427 56.945 56.400 0.197 0.000 0.814 185 E CB -0.098 29.706 29.700 0.173 0.000 0.752 185 E HN 0.251 nan 8.360 nan 0.000 0.466 186 Y N 1.637 122.033 120.300 0.161 0.000 2.242 186 Y HA -0.098 4.455 4.550 0.005 0.000 0.291 186 Y C 1.299 177.328 175.900 0.215 0.000 1.137 186 Y CA 1.730 59.949 58.100 0.199 0.000 1.181 186 Y CB 0.132 38.617 38.460 0.042 0.000 0.989 186 Y HN 0.046 nan 8.280 nan 0.000 0.527 187 E N -0.272 119.932 120.200 0.007 0.000 2.489 187 E HA 0.011 4.364 4.350 0.005 0.000 0.193 187 E C 1.452 177.980 176.600 -0.121 0.000 1.057 187 E CA -0.001 56.332 56.400 -0.112 0.000 0.866 187 E CB 0.075 29.769 29.700 -0.011 0.000 0.916 187 E HN 0.477 nan 8.360 nan 0.000 0.500 188 R N 0.233 120.646 120.500 -0.145 0.000 2.334 188 R HA 0.137 4.480 4.340 0.005 0.000 0.216 188 R C 0.233 176.073 176.300 -0.767 0.000 0.905 188 R CA 0.253 56.120 56.100 -0.388 0.000 1.064 188 R CB 0.403 30.447 30.300 -0.427 0.000 1.046 188 R HN 0.131 nan 8.270 nan 0.000 0.508 189 H N -1.793 117.240 119.070 -0.062 0.000 2.946 189 H HA 0.177 4.736 4.556 0.005 0.000 0.365 189 H C -0.064 175.210 175.328 -0.089 0.000 1.197 189 H CA -0.725 55.261 56.048 -0.104 0.000 1.131 189 H CB 1.759 31.419 29.762 -0.170 0.000 1.849 189 H HN -0.103 nan 8.280 nan 0.000 0.555 190 N N 0.210 118.900 118.700 -0.016 0.000 2.503 190 N HA -0.079 4.664 4.740 0.005 0.000 0.210 190 N C -0.003 175.465 175.510 -0.070 0.000 1.077 190 N CA 0.280 53.324 53.050 -0.010 0.000 0.855 190 N CB 0.908 39.380 38.487 -0.025 0.000 1.323 190 N HN 0.381 nan 8.380 nan 0.000 0.452 191 S N 0.300 115.855 115.700 -0.242 0.000 2.452 191 S HA 0.373 4.846 4.470 0.005 0.000 0.284 191 S C -1.472 172.768 174.600 -0.601 0.000 1.171 191 S CA -0.493 57.526 58.200 -0.302 0.000 1.064 191 S CB 0.077 63.158 63.200 -0.198 0.000 0.967 191 S HN 0.188 nan 8.310 nan 0.000 0.484 192 Y N 2.847 122.918 120.300 -0.381 0.000 2.338 192 Y HA 0.400 4.953 4.550 0.005 0.000 0.328 192 Y C 0.523 176.358 175.900 -0.108 0.000 0.965 192 Y CA -0.606 57.352 58.100 -0.236 0.000 1.208 192 Y CB 2.110 40.323 38.460 -0.412 0.000 1.132 192 Y HN 0.556 nan 8.280 nan 0.000 0.469 193 T N 2.855 117.453 114.554 0.074 0.000 2.829 193 T HA 0.341 4.694 4.350 0.005 0.000 0.280 193 T C -1.154 173.458 174.700 -0.147 0.000 0.999 193 T CA -0.519 61.572 62.100 -0.015 0.000 0.983 193 T CB 1.082 69.911 68.868 -0.065 0.000 0.968 193 T HN 0.709 nan 8.240 nan 0.000 0.446 194 c N 4.404 122.810 118.600 -0.323 0.000 2.301 194 c HA 0.584 5.157 4.570 0.005 0.000 0.323 194 c C -0.434 173.422 174.090 -0.391 0.000 1.265 194 c CA -0.462 55.462 56.329 -0.675 0.000 1.503 194 c CB -0.706 41.403 42.510 -0.668 0.000 2.195 194 c HN 0.907 nan 8.230 nan 0.000 0.477 195 E N 3.906 123.882 120.200 -0.374 0.000 2.199 195 E HA 0.612 4.965 4.350 0.005 0.000 0.265 195 E C -0.809 175.667 176.600 -0.207 0.000 0.882 195 E CA -0.337 55.930 56.400 -0.222 0.000 0.759 195 E CB 2.015 31.623 29.700 -0.153 0.000 1.148 195 E HN 0.804 nan 8.360 nan 0.000 0.412 196 A N 2.586 125.311 122.820 -0.158 0.000 2.318 196 A HA 0.535 4.858 4.320 0.005 0.000 0.317 196 A C -0.406 177.125 177.584 -0.088 0.000 1.159 196 A CA -0.578 51.376 52.037 -0.139 0.000 0.799 196 A CB 1.131 20.035 19.000 -0.161 0.000 1.194 196 A HN 0.462 nan 8.150 nan 0.000 0.479 197 T N 3.334 117.847 114.554 -0.068 0.000 2.758 197 T HA 0.501 4.854 4.350 0.005 0.000 0.285 197 T C -0.487 174.213 174.700 0.001 0.000 0.981 197 T CA -0.098 61.984 62.100 -0.031 0.000 0.965 197 T CB 0.267 69.114 68.868 -0.035 0.000 0.927 197 T HN 0.730 nan 8.240 nan 0.000 0.448 198 H N 1.812 120.824 119.070 -0.097 0.000 2.894 198 H HA 0.369 4.930 4.556 0.008 0.000 0.368 198 H C 0.887 176.191 175.328 -0.041 0.000 1.181 198 H CA -0.765 55.226 56.048 -0.096 0.000 1.146 198 H CB 2.027 31.713 29.762 -0.128 0.000 1.839 198 H HN 0.576 nan 8.280 nan 0.000 0.557 199 K N 0.543 120.567 120.400 -0.627 0.000 2.103 199 K HA -0.153 4.170 4.320 0.005 0.000 0.207 199 K C 1.541 178.091 176.600 -0.082 0.000 1.048 199 K CA 2.243 58.334 56.287 -0.326 0.000 0.930 199 K CB -0.168 32.105 32.500 -0.379 0.000 0.716 199 K HN 0.701 nan 8.250 nan 0.000 0.444 200 T N -1.135 113.484 114.554 0.108 0.000 2.665 200 T HA -0.155 4.198 4.350 0.005 0.000 0.268 200 T C 1.190 175.951 174.700 0.101 0.000 1.035 200 T CA 1.314 63.526 62.100 0.185 0.000 1.151 200 T CB -0.451 68.598 68.868 0.302 0.000 0.862 200 T HN 0.311 nan 8.240 nan 0.000 0.438 201 S N -0.892 114.863 115.700 0.092 0.000 2.526 201 S HA 0.560 5.033 4.470 0.005 0.000 0.293 201 S C 0.589 175.202 174.600 0.022 0.000 1.092 201 S CA -0.371 57.858 58.200 0.048 0.000 0.980 201 S CB 1.922 65.149 63.200 0.045 0.000 1.048 201 S HN 0.157 nan 8.310 nan 0.000 0.483 202 T N 1.246 115.806 114.554 0.010 0.000 3.014 202 T HA 0.089 4.442 4.350 0.005 0.000 0.263 202 T C 0.854 175.551 174.700 -0.005 0.000 1.078 202 T CA 1.042 63.141 62.100 -0.002 0.000 1.135 202 T CB -0.650 68.216 68.868 -0.003 0.000 0.895 202 T HN 0.905 nan 8.240 nan 0.000 0.480 203 S N 2.662 118.361 115.700 -0.001 0.000 2.399 203 S HA 0.507 4.980 4.470 0.005 0.000 0.301 203 S C -2.788 171.806 174.600 -0.010 0.000 1.093 203 S CA -1.484 56.712 58.200 -0.007 0.000 1.077 203 S CB 0.826 64.023 63.200 -0.004 0.000 0.980 203 S HN 0.129 nan 8.310 nan 0.000 0.494 204 P HA 0.027 nan 4.420 nan 0.000 0.263 204 P C -0.224 177.054 177.300 -0.037 0.000 1.175 204 P CA -0.072 63.008 63.100 -0.033 0.000 0.761 204 P CB 0.258 31.930 31.700 -0.046 0.000 0.794 205 I N 3.512 124.056 120.570 -0.043 0.000 2.496 205 I HA 0.085 4.258 4.170 0.005 0.000 0.285 205 I C 0.293 176.370 176.117 -0.067 0.000 1.080 205 I CA 0.046 61.319 61.300 -0.045 0.000 1.404 205 I CB 0.570 38.542 38.000 -0.047 0.000 1.403 205 I HN 0.045 nan 8.210 nan 0.000 0.539 206 V N 7.151 127.030 119.914 -0.058 0.000 2.487 206 V HA 0.426 4.549 4.120 0.005 0.000 0.298 206 V C -0.178 175.877 176.094 -0.063 0.000 1.028 206 V CA -0.787 61.470 62.300 -0.073 0.000 0.860 206 V CB 2.157 33.944 31.823 -0.059 0.000 0.991 206 V HN 0.593 nan 8.190 nan 0.000 0.427 207 K N 2.826 123.175 120.400 -0.084 0.000 2.397 207 K HA 0.855 5.179 4.320 0.005 0.000 0.253 207 K C -0.625 175.954 176.600 -0.035 0.000 0.932 207 K CA -0.256 55.997 56.287 -0.057 0.000 0.795 207 K CB 2.165 34.623 32.500 -0.071 0.000 1.159 207 K HN 0.957 nan 8.250 nan 0.000 0.424 208 S N 1.457 117.168 115.700 0.019 0.000 2.615 208 S HA 0.819 5.292 4.470 0.005 0.000 0.269 208 S C -1.442 173.253 174.600 0.157 0.000 1.161 208 S CA -1.014 57.220 58.200 0.057 0.000 0.817 208 S CB 0.786 63.976 63.200 -0.017 0.000 1.131 208 S HN 0.496 nan 8.310 nan 0.000 0.467 209 F N -0.325 119.686 119.950 0.103 0.000 2.601 209 F HA 0.787 5.318 4.527 0.005 0.000 0.309 209 F C -1.451 174.443 175.800 0.156 0.000 1.089 209 F CA -0.966 57.093 58.000 0.098 0.000 0.940 209 F CB 1.268 40.316 39.000 0.080 0.000 1.273 209 F HN 0.567 nan 8.300 nan 0.000 0.450 210 N N 2.821 121.644 118.700 0.205 0.000 2.362 210 N HA 0.415 5.158 4.740 0.005 0.000 0.298 210 N C -0.633 175.040 175.510 0.271 0.000 1.048 210 N CA -0.809 52.308 53.050 0.112 0.000 0.858 210 N CB 2.170 40.699 38.487 0.070 0.000 1.218 210 N HN 0.615 nan 8.380 nan 0.000 0.488 211 R N -0.071 120.556 120.500 0.212 0.000 2.726 211 R HA 0.353 4.697 4.340 0.005 0.000 0.272 211 R C 1.028 177.402 176.300 0.124 0.000 1.097 211 R CA 0.541 56.770 56.100 0.215 0.000 1.198 211 R CB 0.253 30.614 30.300 0.102 0.000 1.114 211 R HN 0.882 nan 8.270 nan 0.000 0.550 212 G N 0.048 108.909 108.800 0.101 0.000 2.195 212 G HA2 -0.189 3.774 3.960 0.005 0.000 0.224 212 G HA3 -0.189 3.774 3.960 0.005 0.000 0.224 212 G C 0.114 175.054 174.900 0.068 0.000 0.990 212 G CA -0.236 44.904 45.100 0.065 0.000 0.639 212 G HN 0.493 nan 8.290 nan 0.000 0.514 213 E N 0.000 120.255 120.200 0.091 0.000 2.725 213 E HA 0.000 4.353 4.350 0.005 0.000 0.291 213 E CA 0.000 56.445 56.400 0.075 0.000 0.976 213 E CB 0.000 29.755 29.700 0.092 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440