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 3lr1_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAEERLKXST TTSTQDSGLL KVLLPPFEKK NNVKVDVIAV GTGQALKLGE DATA SEQUENCE AGDVDVVFVH ARKLEDKFVA DGFGVNRKDV XYNDFVIVGP KNDPAGIAKA DATA SEQUENCE KTAAEALKLL ATKGATFISR GDKSGTHTKE LDLWKSAGVD PKGNWYVEAG DATA SEQUENCE QGXGPVITXA TERRAYTLTD RGTYNAFKGA KTDLVILFQG XXXLFNPYGI DATA SEQUENCE XAVNPKKFPH VKYDLAXKLI DYVTGPEGLK IISDY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.491 175.510 -0.032 0.000 1.280 -1 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 -1 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 0 A N 1.994 124.793 122.820 -0.035 0.000 2.536 0 A HA 0.480 4.759 4.320 -0.069 0.000 0.329 0 A C 0.656 178.225 177.584 -0.025 0.000 1.321 0 A CA 0.045 52.061 52.037 -0.035 0.000 0.804 0 A CB 0.085 19.054 19.000 -0.051 0.000 1.126 0 A HN 0.935 nan 8.150 nan 0.000 0.480 1 E N 0.164 120.354 120.200 -0.017 0.000 5.235 1 E HA -0.293 4.016 4.350 -0.069 0.000 0.181 1 E C 0.567 177.161 176.600 -0.009 0.000 1.139 1 E CA 2.139 58.532 56.400 -0.013 0.000 1.955 1 E CB -0.740 28.953 29.700 -0.013 0.000 1.828 1 E HN 0.903 nan 8.360 nan 0.000 0.385 2 E N 1.252 121.444 120.200 -0.013 0.000 2.223 2 E HA 0.184 4.493 4.350 -0.069 0.000 0.282 2 E C -0.566 176.034 176.600 0.001 0.000 1.046 2 E CA -0.119 56.277 56.400 -0.006 0.000 0.857 2 E CB 0.539 30.231 29.700 -0.013 0.000 1.055 2 E HN 0.080 nan 8.360 nan 0.000 0.409 3 R N 3.732 124.241 120.500 0.015 0.000 2.686 3 R HA 0.481 4.780 4.340 -0.069 0.000 0.286 3 R C -1.169 175.156 176.300 0.041 0.000 0.969 3 R CA -1.165 54.949 56.100 0.024 0.000 0.898 3 R CB 1.462 31.772 30.300 0.017 0.000 1.183 3 R HN 0.407 nan 8.270 nan 0.000 0.456 4 L N 1.829 123.085 121.223 0.055 0.000 2.341 4 L HA 0.482 4.781 4.340 -0.069 0.000 0.278 4 L C -0.715 176.180 176.870 0.041 0.000 1.005 4 L CA -0.211 54.667 54.840 0.063 0.000 0.818 4 L CB 1.422 43.542 42.059 0.103 0.000 1.259 4 L HN 0.504 nan 8.230 nan 0.000 0.418 8 T N 0.865 115.456 114.554 0.061 0.000 2.671 8 T HA 0.822 5.131 4.350 -0.069 0.000 0.300 8 T C -0.885 173.845 174.700 0.051 0.000 1.238 8 T CA 0.179 62.330 62.100 0.085 0.000 1.020 8 T CB 1.388 70.362 68.868 0.177 0.000 1.503 8 T HN 1.615 nan 8.240 nan 0.000 0.497 9 T N -0.462 114.126 114.554 0.056 0.000 2.929 9 T HA 0.419 4.728 4.350 -0.069 0.000 0.284 9 T C 1.335 176.077 174.700 0.070 0.000 1.014 9 T CA -0.136 61.994 62.100 0.050 0.000 1.051 9 T CB 0.971 69.867 68.868 0.046 0.000 1.028 9 T HN 0.509 nan 8.240 nan 0.000 0.485 10 T N 2.146 116.736 114.554 0.060 0.000 2.737 10 T HA -0.146 4.163 4.350 -0.069 0.000 0.269 10 T C 2.248 177.003 174.700 0.092 0.000 1.040 10 T CA 2.015 64.157 62.100 0.071 0.000 1.142 10 T CB -0.652 68.253 68.868 0.062 0.000 0.861 10 T HN 0.752 nan 8.240 nan 0.000 0.456 11 S N 1.344 117.096 115.700 0.087 0.000 2.365 11 S HA -0.150 4.278 4.470 -0.069 0.000 0.225 11 S C 2.358 177.042 174.600 0.140 0.000 1.039 11 S CA 1.692 59.952 58.200 0.101 0.000 1.033 11 S CB -0.845 62.408 63.200 0.089 0.000 0.887 11 S HN 0.571 nan 8.310 nan 0.000 0.447 12 T N 1.888 116.532 114.554 0.152 0.000 2.867 12 T HA -0.121 4.188 4.350 -0.069 0.000 0.268 12 T C 1.897 176.677 174.700 0.134 0.000 1.057 12 T CA 1.246 63.450 62.100 0.172 0.000 1.136 12 T CB -0.263 68.703 68.868 0.163 0.000 0.874 12 T HN 0.463 nan 8.240 nan 0.000 0.466 13 Q N 0.695 120.563 119.800 0.113 0.000 2.084 13 Q HA -0.177 4.122 4.340 -0.069 0.000 0.202 13 Q C 1.614 177.677 176.000 0.106 0.000 0.978 13 Q CA 1.440 57.297 55.803 0.089 0.000 0.844 13 Q CB -0.071 28.713 28.738 0.077 0.000 0.898 13 Q HN 0.363 nan 8.270 nan 0.000 0.426 14 D N -0.249 120.235 120.400 0.140 0.000 2.178 14 D HA -0.134 4.465 4.640 -0.069 0.000 0.201 14 D C 1.869 178.287 176.300 0.197 0.000 0.980 14 D CA 1.276 55.388 54.000 0.186 0.000 0.842 14 D CB -0.258 40.691 40.800 0.248 0.000 0.948 14 D HN 0.211 nan 8.370 nan 0.000 0.472 15 S N -0.683 115.136 115.700 0.198 0.000 2.419 15 S HA -0.044 4.385 4.470 -0.069 0.000 0.233 15 S C 1.760 176.525 174.600 0.274 0.000 1.016 15 S CA 1.924 60.279 58.200 0.258 0.000 0.974 15 S CB -0.190 63.200 63.200 0.316 0.000 0.786 15 S HN 0.405 nan 8.310 nan 0.000 0.492 16 G N 0.255 109.139 108.800 0.141 0.000 2.176 16 G HA2 -0.278 3.640 3.960 -0.069 0.000 0.253 16 G HA3 -0.278 3.640 3.960 -0.069 0.000 0.253 16 G C 0.655 175.430 174.900 -0.209 0.000 0.979 16 G CA 0.613 45.766 45.100 0.089 0.000 0.641 16 G HN 0.720 nan 8.290 nan 0.000 0.530 17 L N 0.798 121.731 121.223 -0.483 0.000 2.012 17 L HA 0.109 4.408 4.340 -0.069 0.000 0.210 17 L C 2.712 179.240 176.870 -0.570 0.000 1.073 17 L CA 2.732 56.968 54.840 -1.007 0.000 0.748 17 L CB -0.548 40.961 42.059 -0.916 0.000 0.891 17 L HN 0.418 nan 8.230 nan 0.000 0.431 18 L N -0.619 120.414 121.223 -0.318 0.000 2.131 18 L HA -0.240 4.059 4.340 -0.069 0.000 0.210 18 L C 2.607 179.383 176.870 -0.156 0.000 1.092 18 L CA 1.482 56.194 54.840 -0.213 0.000 0.759 18 L CB -0.645 41.342 42.059 -0.119 0.000 0.903 18 L HN 0.331 nan 8.230 nan 0.000 0.435 19 K N -0.206 120.117 120.400 -0.128 0.000 2.209 19 K HA -0.134 4.144 4.320 -0.069 0.000 0.204 19 K C 1.787 178.345 176.600 -0.071 0.000 1.048 19 K CA 1.024 57.267 56.287 -0.072 0.000 0.940 19 K CB 0.197 32.679 32.500 -0.030 0.000 0.729 19 K HN 0.141 nan 8.250 nan 0.000 0.451 20 V N 0.235 120.075 119.914 -0.124 0.000 2.795 20 V HA -0.101 3.978 4.120 -0.069 0.000 0.243 20 V C 1.799 177.844 176.094 -0.082 0.000 1.069 20 V CA 0.548 62.798 62.300 -0.084 0.000 1.089 20 V CB 0.047 31.826 31.823 -0.074 0.000 0.756 20 V HN 0.237 nan 8.190 nan 0.000 0.471 21 L N -0.095 121.037 121.223 -0.151 0.000 2.072 21 L HA 0.003 4.302 4.340 -0.069 0.000 0.205 21 L C 2.080 178.982 176.870 0.053 0.000 1.079 21 L CA 1.921 56.712 54.840 -0.081 0.000 0.752 21 L CB -0.386 41.538 42.059 -0.225 0.000 0.906 21 L HN 0.192 nan 8.230 nan 0.000 0.436 22 L N -0.733 120.475 121.223 -0.025 0.000 2.131 22 L HA -0.037 4.262 4.340 -0.069 0.000 0.206 22 L C -0.251 176.621 176.870 0.004 0.000 1.087 22 L CA 0.609 55.444 54.840 -0.008 0.000 0.767 22 L CB -1.830 40.206 42.059 -0.039 0.000 0.917 22 L HN 0.198 nan 8.230 nan 0.000 0.441 23 P HA -0.124 nan 4.420 nan 0.000 0.216 23 P C -1.355 175.913 177.300 -0.054 0.000 1.153 23 P CA 1.527 64.611 63.100 -0.026 0.000 0.858 23 P CB -0.977 30.712 31.700 -0.019 0.000 0.789 24 P HA -0.166 nan 4.420 nan 0.000 0.217 24 P C 1.461 178.617 177.300 -0.241 0.000 1.150 24 P CA 0.979 64.029 63.100 -0.084 0.000 0.832 24 P CB -0.502 31.216 31.700 0.030 0.000 0.787 25 F N 1.240 120.831 119.950 -0.598 0.000 2.102 25 F HA -0.151 4.334 4.527 -0.069 0.000 0.298 25 F C 1.972 177.570 175.800 -0.337 0.000 1.105 25 F CA 1.598 59.184 58.000 -0.689 0.000 1.239 25 F CB -0.573 37.904 39.000 -0.872 0.000 0.991 25 F HN -0.112 nan 8.300 nan 0.000 0.474 26 E N 0.159 120.244 120.200 -0.193 0.000 2.085 26 E HA -0.282 4.027 4.350 -0.069 0.000 0.194 26 E C 2.182 178.634 176.600 -0.246 0.000 0.994 26 E CA 1.554 57.834 56.400 -0.200 0.000 0.801 26 E CB -0.268 29.395 29.700 -0.061 0.000 0.743 26 E HN 0.397 nan 8.360 nan 0.000 0.453 27 K N 1.464 121.746 120.400 -0.197 0.000 2.057 27 K HA -0.196 4.082 4.320 -0.069 0.000 0.206 27 K C 2.185 178.662 176.600 -0.205 0.000 1.050 27 K CA 1.390 57.580 56.287 -0.162 0.000 0.935 27 K CB 0.023 32.456 32.500 -0.112 0.000 0.715 27 K HN -0.115 nan 8.250 nan 0.000 0.439 28 K N 0.238 120.474 120.400 -0.273 0.000 2.097 28 K HA -0.122 4.156 4.320 -0.069 0.000 0.206 28 K C 0.811 177.227 176.600 -0.306 0.000 1.049 28 K CA 1.916 58.045 56.287 -0.262 0.000 0.933 28 K CB 0.059 32.392 32.500 -0.278 0.000 0.717 28 K HN 0.199 nan 8.250 nan 0.000 0.442 29 N N 0.291 118.717 118.700 -0.457 0.000 2.205 29 N HA -0.009 4.690 4.740 -0.069 0.000 0.201 29 N C -0.770 174.573 175.510 -0.278 0.000 1.128 29 N CA 0.028 52.826 53.050 -0.420 0.000 0.867 29 N CB 0.571 38.632 38.487 -0.711 0.000 0.996 29 N HN 0.179 nan 8.380 nan 0.000 0.503 30 N N 0.498 119.057 118.700 -0.235 0.000 2.708 30 N HA -0.155 4.543 4.740 -0.069 0.000 0.255 30 N C -1.220 174.210 175.510 -0.134 0.000 1.046 30 N CA 0.722 53.682 53.050 -0.151 0.000 0.715 30 N CB -1.148 37.274 38.487 -0.108 0.000 0.895 30 N HN 0.144 nan 8.380 nan 0.000 0.545 31 V N -2.531 117.290 119.914 -0.155 0.000 3.130 31 V HA 0.811 4.890 4.120 -0.069 0.000 0.310 31 V C -0.359 175.704 176.094 -0.052 0.000 1.158 31 V CA -1.153 61.091 62.300 -0.093 0.000 1.029 31 V CB 2.378 34.147 31.823 -0.089 0.000 1.057 31 V HN 0.020 nan 8.190 nan 0.000 0.436 32 K N 1.362 121.756 120.400 -0.010 0.000 2.221 32 K HA 0.710 4.989 4.320 -0.069 0.000 0.258 32 K C -1.166 175.458 176.600 0.041 0.000 0.944 32 K CA -0.607 55.684 56.287 0.008 0.000 0.823 32 K CB 2.107 34.607 32.500 -0.000 0.000 1.113 32 K HN 0.678 nan 8.250 nan 0.000 0.431 33 V N 3.457 123.401 119.914 0.050 0.000 2.328 33 V HA 0.121 4.200 4.120 -0.069 0.000 0.278 33 V C -0.392 175.711 176.094 0.015 0.000 1.021 33 V CA -0.921 61.405 62.300 0.045 0.000 0.838 33 V CB 1.109 32.956 31.823 0.039 0.000 0.999 33 V HN 0.528 nan 8.190 nan 0.000 0.447 34 D N 3.840 124.248 120.400 0.014 0.000 2.317 34 D HA 0.284 4.883 4.640 -0.069 0.000 0.252 34 D C -0.132 176.172 176.300 0.007 0.000 1.174 34 D CA 0.060 54.065 54.000 0.008 0.000 0.866 34 D CB 1.909 42.715 40.800 0.010 0.000 1.127 34 D HN 0.260 nan 8.370 nan 0.000 0.467 35 V N 4.269 124.187 119.914 0.006 0.000 2.364 35 V HA 0.280 4.358 4.120 -0.069 0.000 0.272 35 V C 0.586 176.692 176.094 0.019 0.000 1.036 35 V CA -0.577 61.731 62.300 0.013 0.000 0.880 35 V CB 0.851 32.682 31.823 0.012 0.000 0.991 35 V HN 0.379 nan 8.190 nan 0.000 0.460 36 I N 4.941 125.525 120.570 0.023 0.000 2.388 36 I HA 0.522 4.650 4.170 -0.069 0.000 0.281 36 I C 0.475 176.608 176.117 0.026 0.000 1.046 36 I CA -0.234 61.077 61.300 0.019 0.000 1.187 36 I CB 1.192 39.198 38.000 0.010 0.000 1.351 36 I HN 0.647 nan 8.210 nan 0.000 0.472 37 A N 7.331 130.169 122.820 0.030 0.000 2.253 37 A HA 0.754 5.033 4.320 -0.069 0.000 0.316 37 A C -0.089 177.512 177.584 0.029 0.000 1.327 37 A CA -0.361 51.699 52.037 0.039 0.000 0.917 37 A CB 0.494 19.524 19.000 0.050 0.000 1.162 37 A HN 0.536 nan 8.150 nan 0.000 0.535 38 V N 0.218 120.145 119.914 0.023 0.000 3.084 38 V HA 0.976 5.055 4.120 -0.069 0.000 0.311 38 V C 0.652 176.753 176.094 0.011 0.000 1.311 38 V CA -0.489 61.819 62.300 0.014 0.000 1.062 38 V CB 0.648 32.473 31.823 0.004 0.000 1.113 38 V HN 1.155 nan 8.190 nan 0.000 0.468 39 G N -0.197 108.605 108.800 0.004 0.000 2.636 39 G HA2 0.398 4.317 3.960 -0.069 0.000 0.246 39 G HA3 0.398 4.317 3.960 -0.069 0.000 0.246 39 G C 0.735 175.629 174.900 -0.009 0.000 1.216 39 G CA 0.566 45.666 45.100 -0.000 0.000 0.854 39 G HN 1.002 nan 8.290 nan 0.000 0.572 40 T N 1.355 115.902 114.554 -0.012 0.000 2.684 40 T HA -0.148 4.161 4.350 -0.069 0.000 0.267 40 T C 2.589 177.269 174.700 -0.034 0.000 1.036 40 T CA 1.938 64.022 62.100 -0.026 0.000 1.148 40 T CB -0.587 68.266 68.868 -0.025 0.000 0.863 40 T HN 0.653 nan 8.240 nan 0.000 0.436 41 G N 0.633 109.421 108.800 -0.019 0.000 2.440 41 G HA2 -0.271 3.648 3.960 -0.069 0.000 0.218 41 G HA3 -0.271 3.648 3.960 -0.069 0.000 0.218 41 G C 1.556 176.443 174.900 -0.021 0.000 1.154 41 G CA 1.142 46.234 45.100 -0.014 0.000 0.767 41 G HN 0.442 nan 8.290 nan 0.000 0.552 42 Q N 0.535 120.323 119.800 -0.020 0.000 2.167 42 Q HA 0.198 4.496 4.340 -0.069 0.000 0.202 42 Q C 2.608 178.586 176.000 -0.036 0.000 0.970 42 Q CA 1.631 57.420 55.803 -0.023 0.000 0.855 42 Q CB -0.482 28.248 28.738 -0.014 0.000 0.911 42 Q HN 0.381 nan 8.270 nan 0.000 0.438 43 A N -0.168 122.625 122.820 -0.046 0.000 1.930 43 A HA -0.105 4.174 4.320 -0.069 0.000 0.217 43 A C 1.978 179.490 177.584 -0.120 0.000 1.175 43 A CA 1.299 53.298 52.037 -0.064 0.000 0.627 43 A CB -0.581 18.386 19.000 -0.056 0.000 0.815 43 A HN 0.436 nan 8.150 nan 0.000 0.443 44 L N -0.869 120.267 121.223 -0.146 0.000 2.131 44 L HA -0.102 4.197 4.340 -0.069 0.000 0.206 44 L C 2.472 179.316 176.870 -0.043 0.000 1.087 44 L CA 1.255 55.965 54.840 -0.216 0.000 0.767 44 L CB -0.321 41.637 42.059 -0.169 0.000 0.917 44 L HN 0.278 nan 8.230 nan 0.000 0.441 45 K N 0.200 120.580 120.400 -0.033 0.000 2.097 45 K HA -0.150 4.129 4.320 -0.069 0.000 0.206 45 K C 2.095 178.662 176.600 -0.055 0.000 1.049 45 K CA 1.197 57.463 56.287 -0.035 0.000 0.933 45 K CB -0.216 32.268 32.500 -0.027 0.000 0.717 45 K HN 0.254 nan 8.250 nan 0.000 0.442 46 L N -0.142 121.051 121.223 -0.050 0.000 2.083 46 L HA -0.132 4.167 4.340 -0.069 0.000 0.209 46 L C 2.510 179.343 176.870 -0.063 0.000 1.083 46 L CA 1.375 56.179 54.840 -0.060 0.000 0.752 46 L CB -0.664 41.369 42.059 -0.044 0.000 0.899 46 L HN 0.342 nan 8.230 nan 0.000 0.433 47 G N -0.737 108.068 108.800 0.008 0.000 2.403 47 G HA2 -0.192 3.727 3.960 -0.069 0.000 0.216 47 G HA3 -0.192 3.727 3.960 -0.069 0.000 0.216 47 G C 1.396 176.363 174.900 0.112 0.000 1.154 47 G CA 0.255 45.454 45.100 0.165 0.000 0.784 47 G HN 0.372 nan 8.290 nan 0.000 0.538 48 E N 0.407 120.587 120.200 -0.033 0.000 2.209 48 E HA -0.047 4.262 4.350 -0.069 0.000 0.196 48 E C 2.603 179.023 176.600 -0.299 0.000 0.993 48 E CA 0.767 56.785 56.400 -0.636 0.000 0.819 48 E CB -0.077 29.220 29.700 -0.671 0.000 0.745 48 E HN 0.446 nan 8.360 nan 0.000 0.477 49 A N -0.063 122.603 122.820 -0.257 0.000 2.238 49 A HA 0.286 4.564 4.320 -0.069 0.000 0.210 49 A C 1.712 178.780 177.584 -0.860 0.000 1.179 49 A CA 0.717 52.572 52.037 -0.303 0.000 0.827 49 A CB -0.026 18.879 19.000 -0.158 0.000 0.856 49 A HN 0.305 nan 8.150 nan 0.000 0.488 50 G N -0.431 107.715 108.800 -1.090 0.000 2.143 50 G HA2 -0.245 3.673 3.960 -0.069 0.000 0.248 50 G HA3 -0.245 3.673 3.960 -0.069 0.000 0.248 50 G C 0.362 175.001 174.900 -0.435 0.000 0.991 50 G CA 0.534 44.932 45.100 -1.169 0.000 0.689 50 G HN 0.465 nan 8.290 nan 0.000 0.522 51 D N -0.530 119.708 120.400 -0.270 0.000 2.349 51 D HA 0.182 4.780 4.640 -0.069 0.000 0.215 51 D C 1.477 177.739 176.300 -0.064 0.000 1.016 51 D CA 1.331 55.255 54.000 -0.128 0.000 0.870 51 D CB 0.734 41.476 40.800 -0.097 0.000 0.917 51 D HN 0.764 nan 8.370 nan 0.000 0.524 52 V N -2.387 117.497 119.914 -0.051 0.000 3.126 52 V HA 0.418 4.497 4.120 -0.069 0.000 0.314 52 V C 0.236 176.354 176.094 0.041 0.000 1.138 52 V CA -0.796 61.506 62.300 0.002 0.000 1.034 52 V CB 2.488 34.318 31.823 0.010 0.000 1.075 52 V HN -0.291 nan 8.190 nan 0.000 0.442 53 D N 0.206 120.644 120.400 0.064 0.000 2.388 53 D HA 0.246 4.845 4.640 -0.069 0.000 0.208 53 D C 0.204 176.576 176.300 0.119 0.000 1.035 53 D CA 0.960 55.022 54.000 0.104 0.000 0.875 53 D CB 1.601 42.455 40.800 0.091 0.000 0.984 53 D HN 0.390 nan 8.370 nan 0.000 0.508 54 V N 1.180 121.145 119.914 0.084 0.000 2.841 54 V HA 0.343 4.422 4.120 -0.069 0.000 0.310 54 V C -0.402 175.736 176.094 0.073 0.000 1.090 54 V CA -0.873 61.474 62.300 0.080 0.000 0.930 54 V CB 3.108 34.940 31.823 0.014 0.000 1.014 54 V HN -0.260 nan 8.190 nan 0.000 0.425 55 V N 3.962 123.925 119.914 0.082 0.000 2.495 55 V HA 0.566 4.645 4.120 -0.069 0.000 0.298 55 V C -1.149 175.033 176.094 0.147 0.000 1.031 55 V CA -0.512 61.806 62.300 0.030 0.000 0.871 55 V CB 1.757 33.466 31.823 -0.189 0.000 0.988 55 V HN 0.714 nan 8.190 nan 0.000 0.432 56 F N 6.821 126.760 119.950 -0.018 0.000 2.610 56 F HA 0.765 5.248 4.527 -0.072 0.000 0.355 56 F C -0.578 175.289 175.800 0.110 0.000 1.140 56 F CA -0.745 57.281 58.000 0.044 0.000 1.037 56 F CB 1.420 40.431 39.000 0.017 0.000 1.287 56 F HN 0.384 nan 8.300 nan 0.000 0.457 57 V N 2.273 122.099 119.914 -0.146 0.000 3.159 57 V HA 0.602 4.681 4.120 -0.069 0.000 0.308 57 V C -1.879 174.115 176.094 -0.167 0.000 1.190 57 V CA -0.868 61.342 62.300 -0.150 0.000 1.037 57 V CB 1.913 33.672 31.823 -0.107 0.000 1.060 57 V HN 0.772 nan 8.190 nan 0.000 0.437 58 H N 1.654 120.502 119.070 -0.369 0.000 2.725 58 H HA 0.856 5.372 4.556 -0.068 0.000 0.283 58 H C -0.263 174.928 175.328 -0.229 0.000 1.110 58 H CA -0.028 55.711 56.048 -0.516 0.000 1.289 58 H CB 0.833 29.960 29.762 -1.058 0.000 1.400 58 H HN 1.374 nan 8.280 nan 0.000 0.493 59 A N 5.121 127.716 122.820 -0.374 0.000 2.730 59 A HA 0.189 4.468 4.320 -0.069 0.000 0.280 59 A C 1.004 178.493 177.584 -0.158 0.000 1.307 59 A CA -0.600 51.270 52.037 -0.279 0.000 0.933 59 A CB 0.033 18.939 19.000 -0.157 0.000 1.431 59 A HN 0.550 nan 8.150 nan 0.000 0.601 60 R N 1.455 121.854 120.500 -0.168 0.000 2.083 60 R HA -0.124 4.175 4.340 -0.069 0.000 0.237 60 R C 1.611 177.905 176.300 -0.009 0.000 1.137 60 R CA 2.524 58.593 56.100 -0.052 0.000 0.951 60 R CB -0.356 29.928 30.300 -0.026 0.000 0.851 60 R HN 0.702 nan 8.270 nan 0.000 0.434 61 K N -0.020 120.369 120.400 -0.018 0.000 2.057 61 K HA -0.095 4.184 4.320 -0.069 0.000 0.207 61 K C 2.171 178.793 176.600 0.037 0.000 1.049 61 K CA 1.624 57.918 56.287 0.013 0.000 0.931 61 K CB -0.283 32.221 32.500 0.006 0.000 0.714 61 K HN 0.198 nan 8.250 nan 0.000 0.440 62 L N 1.164 122.401 121.223 0.024 0.000 2.109 62 L HA -0.142 4.157 4.340 -0.069 0.000 0.207 62 L C 2.238 179.166 176.870 0.097 0.000 1.086 62 L CA 1.213 56.085 54.840 0.054 0.000 0.760 62 L CB -0.376 41.693 42.059 0.016 0.000 0.910 62 L HN 0.236 nan 8.230 nan 0.000 0.437 63 E N 0.140 120.377 120.200 0.063 0.000 2.051 63 E HA -0.217 4.092 4.350 -0.069 0.000 0.192 63 E C 1.737 178.446 176.600 0.182 0.000 0.991 63 E CA 1.296 57.762 56.400 0.108 0.000 0.799 63 E CB -0.031 29.709 29.700 0.067 0.000 0.748 63 E HN 0.415 nan 8.360 nan 0.000 0.449 64 D N 0.642 121.117 120.400 0.124 0.000 2.123 64 D HA -0.180 4.419 4.640 -0.069 0.000 0.196 64 D C 1.773 178.154 176.300 0.136 0.000 0.992 64 D CA 1.089 55.159 54.000 0.117 0.000 0.833 64 D CB -0.140 40.706 40.800 0.077 0.000 0.954 64 D HN 0.057 nan 8.370 nan 0.000 0.455 65 K N -0.484 120.005 120.400 0.148 0.000 2.097 65 K HA -0.141 4.138 4.320 -0.069 0.000 0.206 65 K C 2.102 178.840 176.600 0.230 0.000 1.049 65 K CA 0.622 57.003 56.287 0.157 0.000 0.933 65 K CB -0.265 32.324 32.500 0.149 0.000 0.717 65 K HN 0.030 nan 8.250 nan 0.000 0.442 66 F N 0.858 120.894 119.950 0.143 0.000 2.134 66 F HA -0.200 4.287 4.527 -0.067 0.000 0.299 66 F C 1.759 177.676 175.800 0.195 0.000 1.097 66 F CA 1.179 59.318 58.000 0.230 0.000 1.264 66 F CB -0.088 39.025 39.000 0.188 0.000 1.001 66 F HN -0.191 nan 8.300 nan 0.000 0.479 67 V N 0.068 120.132 119.914 0.251 0.000 2.323 67 V HA -0.246 3.833 4.120 -0.069 0.000 0.244 67 V C 2.692 178.793 176.094 0.011 0.000 1.041 67 V CA 1.658 64.028 62.300 0.117 0.000 1.025 67 V CB -1.435 30.477 31.823 0.148 0.000 0.656 67 V HN 0.426 nan 8.190 nan 0.000 0.451 68 A N -0.125 122.712 122.820 0.029 0.000 1.940 68 A HA -0.251 4.027 4.320 -0.069 0.000 0.219 68 A C 1.850 179.383 177.584 -0.086 0.000 1.176 68 A CA 2.042 54.071 52.037 -0.013 0.000 0.631 68 A CB -0.595 18.416 19.000 0.017 0.000 0.814 68 A HN 0.531 nan 8.150 nan 0.000 0.446 69 D N -1.376 118.957 120.400 -0.112 0.000 2.378 69 D HA 0.220 4.819 4.640 -0.069 0.000 0.227 69 D C 1.461 177.402 176.300 -0.598 0.000 1.012 69 D CA 1.208 55.041 54.000 -0.279 0.000 0.905 69 D CB -0.063 40.644 40.800 -0.154 0.000 0.895 69 D HN 0.633 nan 8.370 nan 0.000 0.532 70 G N -0.190 108.349 108.800 -0.436 0.000 2.176 70 G HA2 -0.340 3.578 3.960 -0.069 0.000 0.253 70 G HA3 -0.340 3.578 3.960 -0.069 0.000 0.253 70 G C 0.861 175.467 174.900 -0.489 0.000 0.979 70 G CA 0.169 45.008 45.100 -0.435 0.000 0.641 70 G HN 0.303 nan 8.290 nan 0.000 0.530 71 F N 1.250 120.957 119.950 -0.405 0.000 2.335 71 F HA 0.374 4.860 4.527 -0.069 0.000 0.296 71 F C 2.060 177.581 175.800 -0.465 0.000 1.091 71 F CA 0.895 58.544 58.000 -0.584 0.000 1.399 71 F CB -0.136 38.122 39.000 -1.237 0.000 1.067 71 F HN 0.377 nan 8.300 nan 0.000 0.520 72 G N 0.047 108.721 108.800 -0.210 0.000 2.416 72 G HA2 0.578 4.496 3.960 -0.069 0.000 0.329 72 G HA3 0.578 4.496 3.960 -0.069 0.000 0.329 72 G C -1.464 173.550 174.900 0.190 0.000 1.173 72 G CA -0.525 44.731 45.100 0.260 0.000 0.929 72 G HN 0.026 nan 8.290 nan 0.000 0.475 73 V N -0.564 119.490 119.914 0.235 0.000 2.962 73 V HA 0.638 4.717 4.120 -0.069 0.000 0.313 73 V C 0.232 176.450 176.094 0.206 0.000 1.099 73 V CA -1.290 61.126 62.300 0.193 0.000 0.971 73 V CB 1.341 33.273 31.823 0.183 0.000 1.028 73 V HN 0.974 nan 8.190 nan 0.000 0.430 74 N N 0.327 119.123 118.700 0.161 0.000 2.740 74 N HA -0.189 4.510 4.740 -0.069 0.000 0.248 74 N C 0.316 175.898 175.510 0.121 0.000 1.062 74 N CA 0.811 53.940 53.050 0.133 0.000 0.704 74 N CB -0.749 37.821 38.487 0.138 0.000 0.968 74 N HN 0.866 nan 8.380 nan 0.000 0.547 75 R N 1.494 122.076 120.500 0.136 0.000 2.537 75 R HA 0.028 4.327 4.340 -0.069 0.000 0.281 75 R C -0.460 175.907 176.300 0.112 0.000 0.988 75 R CA 0.547 56.730 56.100 0.138 0.000 1.077 75 R CB 0.427 30.816 30.300 0.149 0.000 0.932 75 R HN 0.040 nan 8.270 nan 0.000 0.409 76 K N 3.294 123.762 120.400 0.113 0.000 2.371 76 K HA 0.207 4.486 4.320 -0.069 0.000 0.251 76 K C -1.152 175.526 176.600 0.130 0.000 0.934 76 K CA -0.952 55.395 56.287 0.099 0.000 0.798 76 K CB 1.872 34.411 32.500 0.065 0.000 1.204 76 K HN 0.591 nan 8.250 nan 0.000 0.427 77 D N 1.512 121.986 120.400 0.124 0.000 2.389 77 D HA 0.194 4.793 4.640 -0.069 0.000 0.247 77 D C 0.092 176.485 176.300 0.155 0.000 1.128 77 D CA 0.070 54.162 54.000 0.152 0.000 0.884 77 D CB 1.114 41.991 40.800 0.129 0.000 1.194 77 D HN 0.032 nan 8.370 nan 0.000 0.441 81 N N 2.627 120.785 118.700 -0.902 0.000 5.971 81 N HA -0.104 4.595 4.740 -0.069 0.000 0.390 81 N C -1.902 173.518 175.510 -0.150 0.000 1.130 81 N CA 1.530 54.109 53.050 -0.786 0.000 2.259 81 N CB -0.283 37.599 38.487 -1.008 0.000 0.654 81 N HN 1.108 nan 8.380 nan 0.000 0.614 82 D N -0.816 119.442 120.400 -0.237 0.000 2.615 82 D HA 0.483 5.082 4.640 -0.069 0.000 0.267 82 D C -1.092 175.027 176.300 -0.301 0.000 1.236 82 D CA -0.361 53.501 54.000 -0.230 0.000 0.839 82 D CB 0.154 40.928 40.800 -0.043 0.000 1.380 82 D HN 0.242 nan 8.370 nan 0.000 0.433 83 F N 0.109 120.069 119.950 0.016 0.000 2.422 83 F HA 0.510 4.996 4.527 -0.069 0.000 0.333 83 F C 0.645 176.472 175.800 0.045 0.000 1.095 83 F CA -0.560 57.462 58.000 0.035 0.000 1.038 83 F CB 1.923 40.952 39.000 0.048 0.000 1.156 83 F HN 0.326 nan 8.300 nan 0.000 0.483 84 V N 0.877 120.944 119.914 0.255 0.000 3.102 84 V HA 0.675 4.754 4.120 -0.069 0.000 0.312 84 V C -0.743 175.454 176.094 0.173 0.000 1.135 84 V CA -1.152 61.244 62.300 0.159 0.000 1.022 84 V CB 2.226 34.056 31.823 0.011 0.000 1.056 84 V HN 0.572 nan 8.190 nan 0.000 0.436 85 I N 2.929 123.618 120.570 0.198 0.000 2.339 85 I HA 0.646 4.775 4.170 -0.069 0.000 0.290 85 I C -0.076 176.118 176.117 0.130 0.000 0.994 85 I CA -0.944 60.477 61.300 0.202 0.000 1.191 85 I CB 1.730 39.877 38.000 0.244 0.000 1.343 85 I HN 0.749 nan 8.210 nan 0.000 0.458 86 V N 2.822 122.782 119.914 0.076 0.000 2.881 86 V HA 1.102 5.180 4.120 -0.069 0.000 0.316 86 V C 0.058 176.182 176.094 0.049 0.000 1.070 86 V CA -0.234 62.057 62.300 -0.015 0.000 0.976 86 V CB 1.484 33.205 31.823 -0.171 0.000 1.038 86 V HN 0.917 nan 8.190 nan 0.000 0.446 87 G N 1.314 110.071 108.800 -0.071 0.000 2.488 87 G HA2 0.607 4.526 3.960 -0.069 0.000 0.301 87 G HA3 0.607 4.526 3.960 -0.069 0.000 0.301 87 G C -3.480 171.265 174.900 -0.258 0.000 1.339 87 G CA -0.826 44.071 45.100 -0.339 0.000 0.803 87 G HN 0.711 nan 8.290 nan 0.000 0.482 88 P HA 0.112 nan 4.420 nan 0.000 0.266 88 P C 0.541 177.790 177.300 -0.085 0.000 1.195 88 P CA 0.001 63.003 63.100 -0.162 0.000 0.768 88 P CB 1.018 32.617 31.700 -0.168 0.000 0.838 89 K N 2.600 122.983 120.400 -0.029 0.000 2.442 89 K HA -0.159 4.119 4.320 -0.069 0.000 0.198 89 K C 0.890 177.497 176.600 0.012 0.000 1.044 89 K CA 1.753 58.041 56.287 0.002 0.000 0.948 89 K CB -0.679 31.831 32.500 0.017 0.000 0.762 89 K HN 0.492 nan 8.250 nan 0.000 0.472 90 N N 0.310 119.013 118.700 0.005 0.000 2.230 90 N HA -0.071 4.628 4.740 -0.069 0.000 0.202 90 N C -0.604 174.933 175.510 0.045 0.000 1.119 90 N CA -0.064 52.999 53.050 0.023 0.000 0.851 90 N CB 0.275 38.773 38.487 0.019 0.000 0.990 90 N HN 0.051 nan 8.380 nan 0.000 0.497 91 D N 0.836 121.266 120.400 0.049 0.000 2.971 91 D HA -0.111 4.487 4.640 -0.069 0.000 0.212 91 D C -1.489 174.920 176.300 0.182 0.000 1.243 91 D CA 0.097 54.186 54.000 0.149 0.000 0.781 91 D CB -0.019 40.874 40.800 0.155 0.000 0.894 91 D HN 0.324 nan 8.370 nan 0.000 0.392 92 P HA -0.024 nan 4.420 nan 0.000 0.218 92 P C 1.144 178.528 177.300 0.141 0.000 1.149 92 P CA 1.620 64.807 63.100 0.145 0.000 0.817 92 P CB 0.108 31.891 31.700 0.138 0.000 0.785 93 A N -0.559 122.389 122.820 0.212 0.000 2.167 93 A HA 0.368 4.647 4.320 -0.069 0.000 0.214 93 A C 1.605 179.194 177.584 0.008 0.000 1.151 93 A CA 0.782 52.842 52.037 0.039 0.000 0.735 93 A CB -1.408 17.494 19.000 -0.163 0.000 0.802 93 A HN 0.234 nan 8.150 nan 0.000 0.467 94 G N 0.422 109.269 108.800 0.077 0.000 2.246 94 G HA2 -0.302 3.616 3.960 -0.069 0.000 0.273 94 G HA3 -0.302 3.616 3.960 -0.069 0.000 0.273 94 G C 0.697 175.615 174.900 0.030 0.000 1.055 94 G CA 0.529 45.660 45.100 0.052 0.000 0.851 94 G HN 1.368 nan 8.290 nan 0.000 0.500 95 I N -3.173 117.423 120.570 0.044 0.000 3.001 95 I HA 0.360 4.489 4.170 -0.069 0.000 0.268 95 I C 2.274 178.451 176.117 0.100 0.000 1.267 95 I CA 1.289 62.596 61.300 0.011 0.000 1.472 95 I CB -0.217 37.744 38.000 -0.064 0.000 1.089 95 I HN 0.249 nan 8.210 nan 0.000 0.468 96 A N 2.828 125.719 122.820 0.118 0.000 2.070 96 A HA -0.183 4.095 4.320 -0.069 0.000 0.220 96 A C 2.363 180.007 177.584 0.099 0.000 1.159 96 A CA 1.681 53.789 52.037 0.119 0.000 0.656 96 A CB -0.589 18.462 19.000 0.086 0.000 0.800 96 A HN 0.735 nan 8.150 nan 0.000 0.453 97 K N -0.393 120.049 120.400 0.069 0.000 2.487 97 K HA 0.434 4.713 4.320 -0.069 0.000 0.192 97 K C 0.618 177.249 176.600 0.052 0.000 1.027 97 K CA 0.499 56.816 56.287 0.050 0.000 1.054 97 K CB -0.224 32.291 32.500 0.025 0.000 0.824 97 K HN 0.240 nan 8.250 nan 0.000 0.510 98 A N 1.761 124.621 122.820 0.067 0.000 2.425 98 A HA 0.152 4.431 4.320 -0.069 0.000 0.249 98 A C 0.433 178.106 177.584 0.149 0.000 1.084 98 A CA -0.527 51.522 52.037 0.021 0.000 0.781 98 A CB 0.500 19.426 19.000 -0.123 0.000 1.019 98 A HN 0.198 nan 8.150 nan 0.000 0.490 99 K N 0.427 120.873 120.400 0.077 0.000 2.352 99 K HA 0.096 4.374 4.320 -0.069 0.000 0.194 99 K C 0.584 177.309 176.600 0.209 0.000 1.038 99 K CA 1.272 57.651 56.287 0.154 0.000 1.023 99 K CB 0.087 32.623 32.500 0.059 0.000 0.840 99 K HN 0.918 nan 8.250 nan 0.000 0.519 100 T N -4.188 110.350 114.554 -0.026 0.000 2.883 100 T HA 0.618 4.926 4.350 -0.069 0.000 0.296 100 T C 0.986 175.223 174.700 -0.773 0.000 1.117 100 T CA -0.341 61.680 62.100 -0.132 0.000 1.006 100 T CB 2.012 70.820 68.868 -0.101 0.000 1.191 100 T HN -0.108 nan 8.240 nan 0.000 0.508 101 A N 0.800 123.192 122.820 -0.713 0.000 1.933 101 A HA 0.301 4.579 4.320 -0.069 0.000 0.218 101 A C 2.516 179.757 177.584 -0.571 0.000 1.175 101 A CA 1.854 53.401 52.037 -0.818 0.000 0.628 101 A CB -1.448 17.358 19.000 -0.323 0.000 0.814 101 A HN 1.336 nan 8.150 nan 0.000 0.444 102 A N -0.270 122.314 122.820 -0.394 0.000 1.902 102 A HA -0.194 4.085 4.320 -0.069 0.000 0.217 102 A C 2.018 179.407 177.584 -0.325 0.000 1.181 102 A CA 1.826 53.660 52.037 -0.337 0.000 0.623 102 A CB -0.567 18.302 19.000 -0.217 0.000 0.818 102 A HN 0.661 nan 8.150 nan 0.000 0.443 103 E N -0.180 119.841 120.200 -0.299 0.000 2.085 103 E HA -0.149 4.160 4.350 -0.069 0.000 0.194 103 E C 2.138 178.554 176.600 -0.306 0.000 0.994 103 E CA 1.106 57.355 56.400 -0.252 0.000 0.801 103 E CB -0.268 29.312 29.700 -0.199 0.000 0.743 103 E HN 0.547 nan 8.360 nan 0.000 0.453 104 A N 0.956 123.510 122.820 -0.442 0.000 1.883 104 A HA -0.175 4.104 4.320 -0.069 0.000 0.217 104 A C 2.201 179.544 177.584 -0.401 0.000 1.186 104 A CA 1.316 53.099 52.037 -0.425 0.000 0.624 104 A CB -0.687 17.971 19.000 -0.571 0.000 0.822 104 A HN 0.310 nan 8.150 nan 0.000 0.444 105 L N -0.942 119.982 121.223 -0.499 0.000 2.056 105 L HA -0.156 4.142 4.340 -0.069 0.000 0.207 105 L C 2.676 179.371 176.870 -0.291 0.000 1.078 105 L CA 1.462 55.928 54.840 -0.622 0.000 0.749 105 L CB -0.497 40.807 42.059 -1.259 0.000 0.901 105 L HN 0.297 nan 8.230 nan 0.000 0.433 106 K N 0.311 120.581 120.400 -0.216 0.000 2.097 106 K HA -0.168 4.110 4.320 -0.069 0.000 0.206 106 K C 2.124 178.637 176.600 -0.145 0.000 1.049 106 K CA 1.213 57.453 56.287 -0.080 0.000 0.933 106 K CB -0.219 32.230 32.500 -0.085 0.000 0.717 106 K HN 0.104 nan 8.250 nan 0.000 0.442 107 L N 1.385 122.493 121.223 -0.192 0.000 2.043 107 L HA -0.184 4.114 4.340 -0.069 0.000 0.212 107 L C 2.347 179.060 176.870 -0.262 0.000 1.075 107 L CA 1.409 56.127 54.840 -0.202 0.000 0.752 107 L CB -1.029 40.912 42.059 -0.197 0.000 0.891 107 L HN 0.159 nan 8.230 nan 0.000 0.432 108 L N -1.300 119.736 121.223 -0.311 0.000 1.994 108 L HA -0.213 4.086 4.340 -0.069 0.000 0.208 108 L C 2.642 179.143 176.870 -0.615 0.000 1.071 108 L CA 1.367 55.979 54.840 -0.379 0.000 0.745 108 L CB -0.861 41.041 42.059 -0.261 0.000 0.892 108 L HN 0.263 nan 8.230 nan 0.000 0.431 109 A N -0.490 121.971 122.820 -0.598 0.000 1.940 109 A HA -0.200 4.079 4.320 -0.069 0.000 0.219 109 A C 2.350 179.545 177.584 -0.648 0.000 1.176 109 A CA 2.401 53.860 52.037 -0.964 0.000 0.631 109 A CB -0.889 17.941 19.000 -0.284 0.000 0.814 109 A HN 0.426 nan 8.150 nan 0.000 0.446 110 T N -0.620 113.716 114.554 -0.363 0.000 2.812 110 T HA -0.080 4.229 4.350 -0.069 0.000 0.264 110 T C 1.991 176.547 174.700 -0.240 0.000 1.042 110 T CA 1.716 63.672 62.100 -0.240 0.000 1.140 110 T CB -0.136 68.637 68.868 -0.158 0.000 0.870 110 T HN 0.500 nan 8.240 nan 0.000 0.445 111 K N 1.010 121.256 120.400 -0.257 0.000 2.365 111 K HA 0.096 4.375 4.320 -0.069 0.000 0.199 111 K C 1.275 177.739 176.600 -0.227 0.000 1.045 111 K CA 0.873 57.044 56.287 -0.192 0.000 0.962 111 K CB -0.594 31.817 32.500 -0.148 0.000 0.759 111 K HN 0.347 nan 8.250 nan 0.000 0.469 112 G N -0.448 108.082 108.800 -0.451 0.000 2.221 112 G HA2 -0.270 3.649 3.960 -0.069 0.000 0.265 112 G HA3 -0.270 3.649 3.960 -0.069 0.000 0.265 112 G C 0.037 174.833 174.900 -0.173 0.000 1.041 112 G CA 0.231 45.030 45.100 -0.501 0.000 0.807 112 G HN 0.602 nan 8.290 nan 0.000 0.502 113 A N 0.144 122.871 122.820 -0.155 0.000 2.401 113 A HA 0.703 4.982 4.320 -0.069 0.000 0.259 113 A C 0.966 178.788 177.584 0.396 0.000 1.103 113 A CA 0.714 52.835 52.037 0.141 0.000 0.789 113 A CB 0.402 19.492 19.000 0.150 0.000 1.035 113 A HN 0.862 nan 8.150 nan 0.000 0.491 114 T N 2.344 117.159 114.554 0.435 0.000 2.902 114 T HA 0.321 4.629 4.350 -0.069 0.000 0.301 114 T C -0.623 174.427 174.700 0.584 0.000 1.012 114 T CA 1.124 63.513 62.100 0.480 0.000 1.151 114 T CB -0.418 68.623 68.868 0.287 0.000 0.946 114 T HN 0.481 nan 8.240 nan 0.000 0.542 115 F N 4.633 124.857 119.950 0.455 0.000 2.557 115 F HA 0.514 5.001 4.527 -0.067 0.000 0.316 115 F C -1.407 174.502 175.800 0.182 0.000 1.141 115 F CA -1.401 56.851 58.000 0.421 0.000 0.922 115 F CB 1.036 40.444 39.000 0.679 0.000 1.194 115 F HN 0.263 nan 8.300 nan 0.000 0.443 116 I N 4.792 125.017 120.570 -0.575 0.000 2.312 116 I HA 0.243 4.372 4.170 -0.069 0.000 0.290 116 I C 0.328 176.074 176.117 -0.620 0.000 1.008 116 I CA -0.353 60.670 61.300 -0.460 0.000 1.226 116 I CB 0.651 38.474 38.000 -0.295 0.000 1.371 116 I HN 0.567 nan 8.210 nan 0.000 0.468 117 S N 5.739 121.268 115.700 -0.285 0.000 2.584 117 S HA 0.274 4.703 4.470 -0.069 0.000 0.273 117 S C 1.431 175.974 174.600 -0.095 0.000 1.311 117 S CA -0.479 57.716 58.200 -0.009 0.000 1.034 117 S CB 0.966 64.189 63.200 0.040 0.000 0.939 117 S HN 0.488 nan 8.310 nan 0.000 0.513 118 R N 2.824 123.309 120.500 -0.026 0.000 2.096 118 R HA -0.010 4.288 4.340 -0.069 0.000 0.235 118 R C 1.635 177.781 176.300 -0.257 0.000 1.127 118 R CA 0.939 56.977 56.100 -0.103 0.000 0.968 118 R CB -1.398 28.882 30.300 -0.033 0.000 0.861 118 R HN 1.071 nan 8.270 nan 0.000 0.440 119 G N 3.172 111.670 108.800 -0.504 0.000 2.395 119 G HA2 -0.280 3.639 3.960 -0.069 0.000 0.300 119 G HA3 -0.280 3.639 3.960 -0.069 0.000 0.300 119 G C -0.321 174.239 174.900 -0.567 0.000 0.998 119 G CA 1.099 45.771 45.100 -0.714 0.000 1.046 119 G HN 0.563 nan 8.290 nan 0.000 0.513 120 D N -2.453 117.577 120.400 -0.615 0.000 3.225 120 D HA 0.406 5.005 4.640 -0.069 0.000 0.294 120 D C 1.048 177.321 176.300 -0.044 0.000 1.306 120 D CA -0.763 53.108 54.000 -0.216 0.000 1.019 120 D CB -0.066 40.659 40.800 -0.124 0.000 1.344 120 D HN -0.081 nan 8.370 nan 0.000 0.615 121 K N -0.200 120.203 120.400 0.005 0.000 2.432 121 K HA 0.162 4.440 4.320 -0.069 0.000 0.196 121 K C 0.414 177.047 176.600 0.055 0.000 1.038 121 K CA 0.225 56.538 56.287 0.044 0.000 0.986 121 K CB -0.218 32.289 32.500 0.011 0.000 0.782 121 K HN 0.457 nan 8.250 nan 0.000 0.485 122 S N -1.833 113.907 115.700 0.066 0.000 2.614 122 S HA 0.260 4.689 4.470 -0.069 0.000 0.265 122 S C 1.493 176.103 174.600 0.016 0.000 1.303 122 S CA -0.373 57.849 58.200 0.036 0.000 1.000 122 S CB 1.421 64.653 63.200 0.053 0.000 0.935 122 S HN 0.197 nan 8.310 nan 0.000 0.551 123 G N 0.560 109.312 108.800 -0.080 0.000 2.462 123 G HA2 -0.127 3.792 3.960 -0.069 0.000 0.220 123 G HA3 -0.127 3.792 3.960 -0.069 0.000 0.220 123 G C 1.145 176.058 174.900 0.023 0.000 1.121 123 G CA 1.143 46.114 45.100 -0.214 0.000 0.758 123 G HN 0.739 nan 8.290 nan 0.000 0.559 124 T N -0.241 114.408 114.554 0.159 0.000 2.737 124 T HA -0.082 4.227 4.350 -0.069 0.000 0.265 124 T C 2.060 176.784 174.700 0.040 0.000 1.038 124 T CA 1.412 63.602 62.100 0.150 0.000 1.144 124 T CB -0.302 68.722 68.868 0.259 0.000 0.866 124 T HN 0.431 nan 8.240 nan 0.000 0.434 125 H N 1.378 120.448 119.070 0.000 0.000 2.290 125 H HA -0.081 4.433 4.556 -0.070 0.000 0.298 125 H C 2.318 177.648 175.328 0.002 0.000 1.087 125 H CA 2.110 58.172 56.048 0.023 0.000 1.291 125 H CB -0.783 28.998 29.762 0.031 0.000 1.369 125 H HN 0.193 nan 8.280 nan 0.000 0.492 126 T N 0.233 114.747 114.554 -0.067 0.000 2.699 126 T HA -0.205 4.104 4.350 -0.069 0.000 0.268 126 T C 1.978 176.594 174.700 -0.141 0.000 1.036 126 T CA 1.954 63.971 62.100 -0.139 0.000 1.147 126 T CB -0.201 68.609 68.868 -0.097 0.000 0.862 126 T HN 0.236 nan 8.240 nan 0.000 0.446 127 K N 1.384 121.687 120.400 -0.161 0.000 2.057 127 K HA -0.040 4.239 4.320 -0.069 0.000 0.206 127 K C 2.274 178.722 176.600 -0.252 0.000 1.050 127 K CA 1.423 57.571 56.287 -0.233 0.000 0.935 127 K CB -0.299 31.907 32.500 -0.489 0.000 0.715 127 K HN 0.372 nan 8.250 nan 0.000 0.439 128 E N 0.464 120.531 120.200 -0.223 0.000 2.058 128 E HA -0.214 4.095 4.350 -0.069 0.000 0.194 128 E C 1.943 178.501 176.600 -0.071 0.000 0.997 128 E CA 1.586 57.903 56.400 -0.138 0.000 0.801 128 E CB -0.157 29.616 29.700 0.120 0.000 0.746 128 E HN 0.371 nan 8.360 nan 0.000 0.450 129 L N 0.950 122.149 121.223 -0.040 0.000 2.083 129 L HA -0.203 4.095 4.340 -0.069 0.000 0.209 129 L C 2.270 179.136 176.870 -0.007 0.000 1.083 129 L CA 1.267 56.115 54.840 0.014 0.000 0.752 129 L CB -0.524 41.449 42.059 -0.144 0.000 0.899 129 L HN 0.126 nan 8.230 nan 0.000 0.433 130 D N 0.226 120.583 120.400 -0.071 0.000 2.144 130 D HA -0.154 4.445 4.640 -0.069 0.000 0.199 130 D C 2.376 178.628 176.300 -0.080 0.000 0.984 130 D CA 1.176 55.136 54.000 -0.065 0.000 0.834 130 D CB -0.114 40.644 40.800 -0.070 0.000 0.955 130 D HN 0.280 nan 8.370 nan 0.000 0.465 131 L N -1.053 120.078 121.223 -0.154 0.000 2.044 131 L HA -0.070 4.229 4.340 -0.069 0.000 0.205 131 L C 2.428 179.161 176.870 -0.227 0.000 1.075 131 L CA 0.750 55.448 54.840 -0.237 0.000 0.747 131 L CB -0.434 41.397 42.059 -0.379 0.000 0.903 131 L HN 0.118 nan 8.230 nan 0.000 0.435 132 W N 0.689 121.902 121.300 -0.145 0.000 2.304 132 W HA -0.293 4.327 4.660 -0.067 0.000 0.315 132 W C 2.775 179.219 176.519 -0.125 0.000 1.233 132 W CA 1.186 58.440 57.345 -0.152 0.000 1.261 132 W CB -0.188 29.169 29.460 -0.173 0.000 1.150 132 W HN 0.049 nan 8.180 nan 0.000 0.494 133 K N 0.121 120.590 120.400 0.114 0.000 2.057 133 K HA -0.171 4.108 4.320 -0.069 0.000 0.207 133 K C 2.056 178.660 176.600 0.006 0.000 1.049 133 K CA 1.751 58.061 56.287 0.039 0.000 0.931 133 K CB -0.370 32.135 32.500 0.009 0.000 0.714 133 K HN -0.011 nan 8.250 nan 0.000 0.440 134 S N 0.363 116.050 115.700 -0.023 0.000 2.399 134 S HA -0.109 4.319 4.470 -0.069 0.000 0.231 134 S C 1.796 176.368 174.600 -0.046 0.000 1.022 134 S CA 1.106 59.281 58.200 -0.043 0.000 0.983 134 S CB -0.075 63.083 63.200 -0.069 0.000 0.803 134 S HN 0.481 nan 8.310 nan 0.000 0.480 135 A N 0.523 123.317 122.820 -0.043 0.000 2.206 135 A HA 0.425 4.703 4.320 -0.069 0.000 0.211 135 A C 1.674 179.261 177.584 0.004 0.000 1.158 135 A CA 0.823 52.840 52.037 -0.033 0.000 0.761 135 A CB -0.931 18.052 19.000 -0.028 0.000 0.801 135 A HN 0.884 nan 8.150 nan 0.000 0.473 136 G N -1.249 107.559 108.800 0.014 0.000 2.249 136 G HA2 -0.159 3.760 3.960 -0.069 0.000 0.273 136 G HA3 -0.159 3.760 3.960 -0.069 0.000 0.273 136 G C 0.020 174.930 174.900 0.017 0.000 1.036 136 G CA 0.449 45.553 45.100 0.007 0.000 0.824 136 G HN 0.845 nan 8.290 nan 0.000 0.504 137 V N 0.047 119.998 119.914 0.061 0.000 2.628 137 V HA 0.578 4.656 4.120 -0.069 0.000 0.306 137 V C -0.451 175.609 176.094 -0.057 0.000 1.045 137 V CA -0.925 61.393 62.300 0.030 0.000 0.905 137 V CB 2.086 33.972 31.823 0.105 0.000 0.997 137 V HN 0.293 nan 8.190 nan 0.000 0.436 138 D N 4.891 125.194 120.400 -0.163 0.000 2.440 138 D HA 0.377 4.976 4.640 -0.069 0.000 0.239 138 D C -2.549 173.482 176.300 -0.449 0.000 1.084 138 D CA -1.250 52.586 54.000 -0.274 0.000 0.843 138 D CB 2.484 43.178 40.800 -0.176 0.000 1.097 138 D HN 0.300 nan 8.370 nan 0.000 0.531 139 P HA 0.201 nan 4.420 nan 0.000 0.279 139 P C -0.973 175.811 177.300 -0.860 0.000 1.318 139 P CA -0.361 62.051 63.100 -1.145 0.000 0.819 139 P CB 0.585 30.853 31.700 -2.388 0.000 0.927 140 K N 2.349 122.472 120.400 -0.463 0.000 2.443 140 K HA 0.779 5.058 4.320 -0.069 0.000 0.252 140 K C 0.037 176.521 176.600 -0.194 0.000 0.933 140 K CA -0.699 55.411 56.287 -0.295 0.000 0.792 140 K CB 3.053 35.456 32.500 -0.163 0.000 1.185 140 K HN 0.613 nan 8.250 nan 0.000 0.425 141 G N 0.906 109.545 108.800 -0.268 0.000 2.450 141 G HA2 0.005 3.924 3.960 -0.069 0.000 0.273 141 G HA3 0.005 3.924 3.960 -0.069 0.000 0.273 141 G C -0.520 174.287 174.900 -0.155 0.000 1.221 141 G CA -0.406 44.607 45.100 -0.145 0.000 0.900 141 G HN 0.547 nan 8.290 nan 0.000 0.483 142 N N -0.646 118.028 118.700 -0.043 0.000 2.463 142 N HA -0.018 4.681 4.740 -0.069 0.000 0.183 142 N C 2.027 177.512 175.510 -0.041 0.000 1.064 142 N CA 0.940 53.972 53.050 -0.029 0.000 0.879 142 N CB 0.155 38.682 38.487 0.068 0.000 1.148 142 N HN 0.744 nan 8.380 nan 0.000 0.451 143 W N 0.696 122.056 121.300 0.100 0.000 2.364 143 W HA -0.136 4.481 4.660 -0.071 0.000 0.281 143 W C -0.022 176.624 176.519 0.213 0.000 1.219 143 W CA -0.054 57.376 57.345 0.142 0.000 1.220 143 W CB -1.318 28.225 29.460 0.139 0.000 1.127 143 W HN -0.018 nan 8.180 nan 0.000 0.556 144 Y N 2.963 122.654 120.300 -1.015 0.000 2.556 144 Y HA 0.396 4.905 4.550 -0.069 0.000 0.352 144 Y C -0.338 175.374 175.900 -0.314 0.000 1.006 144 Y CA -1.123 56.483 58.100 -0.823 0.000 1.277 144 Y CB 0.172 37.834 38.460 -1.330 0.000 1.136 144 Y HN -0.269 nan 8.280 nan 0.000 0.523 145 V N 6.237 125.844 119.914 -0.513 0.000 2.472 145 V HA 0.305 4.384 4.120 -0.069 0.000 0.290 145 V C -0.484 175.311 176.094 -0.498 0.000 1.037 145 V CA -1.009 61.057 62.300 -0.390 0.000 0.908 145 V CB 1.652 33.357 31.823 -0.196 0.000 0.985 145 V HN 0.598 nan 8.190 nan 0.000 0.454 146 E N 2.846 122.836 120.200 -0.351 0.000 2.102 146 E HA 0.494 4.802 4.350 -0.069 0.000 0.263 146 E C 0.579 177.069 176.600 -0.182 0.000 0.894 146 E CA -0.354 55.883 56.400 -0.272 0.000 0.746 146 E CB 1.788 31.378 29.700 -0.183 0.000 1.129 146 E HN 0.780 nan 8.360 nan 0.000 0.416 147 A N 3.023 125.740 122.820 -0.171 0.000 1.930 147 A HA 0.121 4.400 4.320 -0.069 0.000 0.215 147 A C 1.697 179.218 177.584 -0.106 0.000 1.176 147 A CA 0.916 52.878 52.037 -0.125 0.000 0.632 147 A CB -0.500 18.432 19.000 -0.113 0.000 0.819 147 A HN 0.857 nan 8.150 nan 0.000 0.445 148 G N -0.946 107.777 108.800 -0.128 0.000 2.246 148 G HA2 -0.210 3.709 3.960 -0.069 0.000 0.273 148 G HA3 -0.210 3.709 3.960 -0.069 0.000 0.273 148 G C -0.109 174.746 174.900 -0.076 0.000 1.055 148 G CA 0.625 45.660 45.100 -0.109 0.000 0.851 148 G HN 0.701 nan 8.290 nan 0.000 0.500 149 Q N -1.409 118.346 119.800 -0.074 0.000 2.553 149 Q HA 0.634 4.933 4.340 -0.069 0.000 0.293 149 Q C 0.769 176.746 176.000 -0.040 0.000 1.038 149 Q CA -0.642 55.134 55.803 -0.046 0.000 0.777 149 Q CB 1.637 30.353 28.738 -0.036 0.000 1.487 149 Q HN 0.506 nan 8.270 nan 0.000 0.426 153 P HA 0.097 nan 4.420 nan 0.000 0.220 153 P C 1.991 179.285 177.300 -0.011 0.000 1.148 153 P CA 0.856 63.979 63.100 0.039 0.000 0.803 153 P CB 0.123 31.837 31.700 0.024 0.000 0.782 154 V N -0.304 119.576 119.914 -0.058 0.000 2.358 154 V HA -0.194 3.885 4.120 -0.069 0.000 0.246 154 V C 2.365 178.411 176.094 -0.080 0.000 1.047 154 V CA 1.429 63.681 62.300 -0.080 0.000 1.035 154 V CB -0.947 30.817 31.823 -0.099 0.000 0.658 154 V HN 0.040 nan 8.190 nan 0.000 0.452 155 I N -0.419 120.080 120.570 -0.119 0.000 2.226 155 I HA -0.159 3.970 4.170 -0.069 0.000 0.245 155 I C 1.520 177.656 176.117 0.030 0.000 1.100 155 I CA 0.846 62.094 61.300 -0.087 0.000 1.374 155 I CB -0.563 37.277 38.000 -0.265 0.000 1.057 155 I HN 0.318 nan 8.210 nan 0.000 0.413 159 T N 0.822 115.386 114.554 0.016 0.000 2.737 159 T HA -0.095 4.214 4.350 -0.069 0.000 0.265 159 T C 1.619 176.331 174.700 0.019 0.000 1.038 159 T CA 1.739 63.856 62.100 0.028 0.000 1.144 159 T CB -0.287 68.619 68.868 0.063 0.000 0.866 159 T HN 0.584 nan 8.240 nan 0.000 0.434 160 E N 0.781 120.994 120.200 0.021 0.000 2.077 160 E HA -0.094 4.215 4.350 -0.069 0.000 0.193 160 E C 2.328 178.936 176.600 0.013 0.000 0.989 160 E CA 0.715 57.125 56.400 0.017 0.000 0.800 160 E CB -0.010 29.701 29.700 0.017 0.000 0.746 160 E HN 0.235 nan 8.360 nan 0.000 0.452 161 R N 0.352 120.859 120.500 0.011 0.000 2.310 161 R HA 0.136 4.435 4.340 -0.069 0.000 0.202 161 R C 0.189 176.500 176.300 0.019 0.000 0.933 161 R CA 0.009 56.120 56.100 0.018 0.000 1.054 161 R CB 0.044 30.357 30.300 0.022 0.000 0.985 161 R HN 0.076 nan 8.270 nan 0.000 0.489 162 R N 0.079 120.578 120.500 -0.001 0.000 3.333 162 R HA -0.192 4.106 4.340 -0.069 0.000 0.256 162 R C -0.317 175.955 176.300 -0.047 0.000 1.010 162 R CA 0.663 56.745 56.100 -0.030 0.000 0.680 162 R CB -1.818 28.473 30.300 -0.016 0.000 1.102 162 R HN 0.305 nan 8.270 nan 0.000 0.440 163 A N -0.125 122.675 122.820 -0.033 0.000 2.288 163 A HA 0.739 5.017 4.320 -0.069 0.000 0.328 163 A C -0.515 177.039 177.584 -0.049 0.000 1.123 163 A CA -0.583 51.475 52.037 0.035 0.000 0.861 163 A CB 0.583 19.629 19.000 0.077 0.000 1.272 163 A HN 0.256 nan 8.150 nan 0.000 0.490 164 Y N -0.585 119.783 120.300 0.114 0.000 2.354 164 Y HA 0.623 5.133 4.550 -0.067 0.000 0.322 164 Y C 0.969 176.826 175.900 -0.072 0.000 1.253 164 Y CA 0.293 58.465 58.100 0.120 0.000 1.272 164 Y CB 1.934 40.563 38.460 0.282 0.000 1.255 164 Y HN 0.684 nan 8.280 nan 0.000 0.500 165 T N 2.023 116.616 114.554 0.065 0.000 2.885 165 T HA 0.383 4.692 4.350 -0.069 0.000 0.322 165 T C -2.056 172.680 174.700 0.059 0.000 1.387 165 T CA -0.736 61.210 62.100 -0.257 0.000 1.041 165 T CB 0.887 69.594 68.868 -0.268 0.000 1.287 165 T HN 0.490 nan 8.240 nan 0.000 0.491 166 L N 3.636 124.926 121.223 0.112 0.000 2.281 166 L HA 0.749 5.048 4.340 -0.069 0.000 0.285 166 L C 0.011 176.959 176.870 0.130 0.000 1.074 166 L CA 0.494 55.444 54.840 0.183 0.000 0.817 166 L CB 1.110 43.291 42.059 0.204 0.000 1.168 166 L HN 0.708 nan 8.230 nan 0.000 0.434 167 T N 3.739 118.403 114.554 0.182 0.000 2.900 167 T HA 0.340 4.649 4.350 -0.069 0.000 0.295 167 T C -1.165 173.722 174.700 0.311 0.000 1.044 167 T CA -0.818 61.400 62.100 0.196 0.000 0.995 167 T CB 0.777 69.702 68.868 0.095 0.000 1.072 167 T HN 0.790 nan 8.240 nan 0.000 0.473 168 D N 3.180 123.740 120.400 0.266 0.000 2.399 168 D HA 0.076 4.675 4.640 -0.069 0.000 0.241 168 D C 0.984 177.325 176.300 0.069 0.000 1.133 168 D CA -0.525 53.505 54.000 0.049 0.000 0.890 168 D CB 1.047 41.814 40.800 -0.055 0.000 1.201 168 D HN 0.605 nan 8.370 nan 0.000 0.432 169 R N 1.759 122.270 120.500 0.017 0.000 2.115 169 R HA -0.082 4.216 4.340 -0.069 0.000 0.230 169 R C 2.169 178.551 176.300 0.136 0.000 1.111 169 R CA 1.412 57.571 56.100 0.100 0.000 0.976 169 R CB -0.650 29.681 30.300 0.052 0.000 0.870 169 R HN 0.716 nan 8.270 nan 0.000 0.445 170 G N -0.295 108.546 108.800 0.068 0.000 2.459 170 G HA2 -0.263 3.656 3.960 -0.069 0.000 0.217 170 G HA3 -0.263 3.656 3.960 -0.069 0.000 0.217 170 G C 1.298 176.306 174.900 0.180 0.000 1.183 170 G CA 1.355 46.550 45.100 0.159 0.000 0.776 170 G HN 0.342 nan 8.290 nan 0.000 0.552 171 T N -0.055 114.586 114.554 0.145 0.000 2.708 171 T HA -0.173 4.136 4.350 -0.069 0.000 0.266 171 T C 1.973 176.735 174.700 0.102 0.000 1.037 171 T CA 1.346 63.513 62.100 0.111 0.000 1.146 171 T CB -0.404 68.461 68.868 -0.006 0.000 0.865 171 T HN 0.336 nan 8.240 nan 0.000 0.435 172 Y N 3.061 123.367 120.300 0.011 0.000 2.081 172 Y HA -0.264 4.298 4.550 0.019 0.000 0.280 172 Y C 2.220 178.194 175.900 0.123 0.000 1.163 172 Y CA 1.528 59.656 58.100 0.046 0.000 1.135 172 Y CB -0.690 37.790 38.460 0.034 0.000 0.970 172 Y HN 0.092 nan 8.280 nan 0.000 0.498 173 N N 0.378 119.080 118.700 0.004 0.000 2.137 173 N HA -0.198 4.500 4.740 -0.069 0.000 0.190 173 N C 1.912 177.389 175.510 -0.055 0.000 1.017 173 N CA 1.616 54.631 53.050 -0.058 0.000 0.859 173 N CB -0.796 37.719 38.487 0.047 0.000 1.002 173 N HN 0.564 nan 8.380 nan 0.000 0.428 174 A N -0.669 122.193 122.820 0.070 0.000 2.014 174 A HA 0.007 4.286 4.320 -0.069 0.000 0.218 174 A C 1.688 179.343 177.584 0.119 0.000 1.163 174 A CA 0.746 52.855 52.037 0.121 0.000 0.652 174 A CB -0.462 18.668 19.000 0.216 0.000 0.808 174 A HN 0.179 nan 8.150 nan 0.000 0.449 175 F N -0.108 119.756 119.950 -0.143 0.000 2.698 175 F HA 0.210 4.679 4.527 -0.096 0.000 0.295 175 F C 1.078 176.743 175.800 -0.224 0.000 1.124 175 F CA 0.112 58.027 58.000 -0.141 0.000 1.426 175 F CB -0.009 38.936 39.000 -0.093 0.000 1.120 175 F HN 0.046 nan 8.300 nan 0.000 0.583 176 K N 0.246 120.499 120.400 -0.245 0.000 2.491 176 K HA 0.226 4.504 4.320 -0.069 0.000 0.279 176 K C 1.330 177.850 176.600 -0.135 0.000 1.026 176 K CA 1.089 57.161 56.287 -0.358 0.000 1.070 176 K CB -0.016 32.212 32.500 -0.453 0.000 0.887 176 K HN 0.402 nan 8.250 nan 0.000 0.481 177 G N 3.058 111.821 108.800 -0.063 0.000 2.900 177 G HA2 -0.443 3.475 3.960 -0.069 0.000 0.223 177 G HA3 -0.443 3.475 3.960 -0.069 0.000 0.223 177 G C 1.036 175.916 174.900 -0.034 0.000 1.293 177 G CA 0.591 45.673 45.100 -0.029 0.000 0.792 177 G HN 0.835 nan 8.290 nan 0.000 0.527 178 A N 0.001 122.783 122.820 -0.063 0.000 1.897 178 A HA 0.353 4.631 4.320 -0.069 0.000 0.215 178 A C 2.009 179.542 177.584 -0.086 0.000 1.181 178 A CA 2.321 54.311 52.037 -0.079 0.000 0.620 178 A CB -0.196 18.737 19.000 -0.111 0.000 0.821 178 A HN 0.527 nan 8.150 nan 0.000 0.443 179 K N -0.854 119.484 120.400 -0.103 0.000 2.402 179 K HA 0.179 4.458 4.320 -0.069 0.000 0.204 179 K C -0.852 175.802 176.600 0.090 0.000 1.056 179 K CA 0.558 56.790 56.287 -0.091 0.000 1.069 179 K CB 1.008 33.259 32.500 -0.414 0.000 0.888 179 K HN 0.537 nan 8.250 nan 0.000 0.546 180 T N -0.949 113.660 114.554 0.093 0.000 2.843 180 T HA 0.144 4.452 4.350 -0.069 0.000 0.302 180 T C -0.654 174.096 174.700 0.083 0.000 1.232 180 T CA -0.941 61.233 62.100 0.123 0.000 1.009 180 T CB 1.646 70.627 68.868 0.188 0.000 1.254 180 T HN 0.010 nan 8.240 nan 0.000 0.504 181 D N -0.072 120.376 120.400 0.080 0.000 2.431 181 D HA 0.166 4.765 4.640 -0.069 0.000 0.213 181 D C 0.447 176.799 176.300 0.088 0.000 1.130 181 D CA -0.374 53.668 54.000 0.069 0.000 0.834 181 D CB -0.192 40.632 40.800 0.040 0.000 0.985 181 D HN 0.478 nan 8.370 nan 0.000 0.504 182 L N 1.043 122.338 121.223 0.120 0.000 2.467 182 L HA 0.302 4.601 4.340 -0.069 0.000 0.270 182 L C 0.624 177.605 176.870 0.185 0.000 1.205 182 L CA -0.568 54.336 54.840 0.108 0.000 0.828 182 L CB 1.011 43.127 42.059 0.094 0.000 1.101 182 L HN -0.033 nan 8.230 nan 0.000 0.479 183 V N -0.200 119.758 119.914 0.073 0.000 3.001 183 V HA 0.506 4.585 4.120 -0.069 0.000 0.314 183 V C -0.127 175.910 176.094 -0.095 0.000 1.099 183 V CA -1.031 61.305 62.300 0.060 0.000 0.989 183 V CB 1.983 33.841 31.823 0.058 0.000 1.040 183 V HN 0.516 nan 8.190 nan 0.000 0.434 184 I N 2.548 123.016 120.570 -0.171 0.000 2.505 184 I HA 0.127 4.256 4.170 -0.069 0.000 0.287 184 I C 0.812 176.909 176.117 -0.034 0.000 1.104 184 I CA 0.306 61.501 61.300 -0.175 0.000 1.387 184 I CB 0.618 38.508 38.000 -0.183 0.000 1.404 184 I HN 0.627 nan 8.210 nan 0.000 0.528 185 L N 6.489 127.735 121.223 0.038 0.000 2.537 185 L HA 0.277 4.575 4.340 -0.069 0.000 0.224 185 L C 0.030 177.000 176.870 0.166 0.000 1.065 185 L CA 0.255 55.163 54.840 0.114 0.000 0.860 185 L CB 0.283 42.462 42.059 0.200 0.000 1.086 185 L HN 0.441 nan 8.230 nan 0.000 0.482 186 F N 1.435 121.394 119.950 0.015 0.000 2.561 186 F HA 0.453 4.940 4.527 -0.067 0.000 0.313 186 F C -0.917 174.878 175.800 -0.009 0.000 1.126 186 F CA -0.607 57.392 58.000 -0.001 0.000 0.918 186 F CB 1.357 40.352 39.000 -0.008 0.000 1.199 186 F HN -0.076 nan 8.300 nan 0.000 0.444 187 Q N 4.369 123.603 119.800 -0.944 0.000 2.416 187 Q HA 0.716 5.014 4.340 -0.069 0.000 0.281 187 Q C -0.588 174.913 176.000 -0.832 0.000 1.067 187 Q CA -1.313 54.114 55.803 -0.628 0.000 0.809 187 Q CB 2.163 30.728 28.738 -0.287 0.000 1.418 187 Q HN 0.829 nan 8.270 nan 0.000 0.411 193 F N -0.845 119.092 119.950 -0.022 0.000 2.598 193 F HA 0.672 5.155 4.527 -0.073 0.000 0.327 193 F C 0.080 175.840 175.800 -0.067 0.000 1.057 193 F CA -0.840 57.124 58.000 -0.060 0.000 0.957 193 F CB 1.572 40.557 39.000 -0.025 0.000 1.278 193 F HN 0.434 nan 8.300 nan 0.000 0.484 194 N N 2.005 120.739 118.700 0.057 0.000 2.498 194 N HA 0.288 4.987 4.740 -0.069 0.000 0.287 194 N C -2.668 172.812 175.510 -0.049 0.000 1.097 194 N CA -1.898 51.038 53.050 -0.189 0.000 0.973 194 N CB 0.953 38.993 38.487 -0.745 0.000 1.153 194 N HN 0.200 nan 8.380 nan 0.000 0.472 195 P HA 0.150 nan 4.420 nan 0.000 0.241 195 P C -0.728 176.680 177.300 0.180 0.000 1.780 195 P CA -0.158 63.028 63.100 0.143 0.000 1.111 195 P CB -0.446 31.352 31.700 0.163 0.000 1.852 196 Y N 1.443 121.783 120.300 0.067 0.000 2.550 196 Y HA 0.310 4.818 4.550 -0.071 0.000 0.343 196 Y C 1.870 177.852 175.900 0.137 0.000 1.245 196 Y CA 0.379 58.517 58.100 0.063 0.000 1.462 196 Y CB 0.592 38.997 38.460 -0.092 0.000 1.340 196 Y HN 0.316 nan 8.280 nan 0.000 0.604 197 G N 3.196 112.136 108.800 0.235 0.000 2.372 197 G HA2 0.565 4.483 3.960 -0.069 0.000 0.323 197 G HA3 0.565 4.483 3.960 -0.069 0.000 0.323 197 G C -1.323 173.771 174.900 0.325 0.000 1.152 197 G CA -0.520 44.721 45.100 0.235 0.000 0.906 197 G HN 0.655 nan 8.290 nan 0.000 0.460 201 V N 2.678 122.800 119.914 0.347 0.000 2.572 201 V HA 0.128 4.206 4.120 -0.069 0.000 0.291 201 V C 0.832 177.132 176.094 0.342 0.000 1.039 201 V CA -0.281 62.245 62.300 0.377 0.000 1.055 201 V CB 0.978 32.996 31.823 0.326 0.000 0.969 201 V HN 0.828 nan 8.190 nan 0.000 0.482 202 N N 8.097 126.961 118.700 0.273 0.000 2.416 202 N HA 0.141 4.840 4.740 -0.069 0.000 0.265 202 N C -1.259 174.298 175.510 0.078 0.000 1.195 202 N CA -1.889 51.235 53.050 0.123 0.000 0.943 202 N CB 1.367 39.870 38.487 0.026 0.000 1.115 202 N HN 0.330 nan 8.380 nan 0.000 0.481 203 P HA -0.080 nan 4.420 nan 0.000 0.226 203 P C 0.598 177.834 177.300 -0.107 0.000 1.153 203 P CA 0.725 63.800 63.100 -0.040 0.000 0.777 203 P CB 0.456 32.078 31.700 -0.129 0.000 0.794 204 K N 0.708 121.017 120.400 -0.152 0.000 2.147 204 K HA -0.069 4.209 4.320 -0.069 0.000 0.205 204 K C 1.920 178.402 176.600 -0.197 0.000 1.049 204 K CA 1.140 57.332 56.287 -0.159 0.000 0.936 204 K CB -0.392 32.014 32.500 -0.155 0.000 0.722 204 K HN 0.298 nan 8.250 nan 0.000 0.446 205 K N -0.807 119.456 120.400 -0.229 0.000 2.166 205 K HA 0.076 4.355 4.320 -0.069 0.000 0.201 205 K C -0.120 176.071 176.600 -0.682 0.000 1.052 205 K CA 0.539 56.547 56.287 -0.465 0.000 0.969 205 K CB 0.262 32.469 32.500 -0.487 0.000 0.761 205 K HN -0.028 nan 8.250 nan 0.000 0.459 206 F N 1.068 121.007 119.950 -0.018 0.000 2.676 206 F HA 0.245 4.731 4.527 -0.068 0.000 0.371 206 F C -1.979 173.761 175.800 -0.100 0.000 1.141 206 F CA -2.448 55.531 58.000 -0.036 0.000 1.133 206 F CB 1.649 40.673 39.000 0.040 0.000 1.376 206 F HN -0.106 nan 8.300 nan 0.000 0.491 207 P HA -0.106 nan 4.420 nan 0.000 0.226 207 P C 0.686 177.918 177.300 -0.114 0.000 1.153 207 P CA 1.461 64.459 63.100 -0.170 0.000 0.777 207 P CB -0.045 31.507 31.700 -0.246 0.000 0.794 208 H N -1.744 117.407 119.070 0.136 0.000 2.539 208 H HA 0.140 4.655 4.556 -0.069 0.000 0.267 208 H C 0.782 176.179 175.328 0.115 0.000 0.982 208 H CA -0.696 55.417 56.048 0.108 0.000 1.146 208 H CB -0.012 29.806 29.762 0.093 0.000 1.382 208 H HN -0.092 nan 8.280 nan 0.000 0.577 209 V N 2.072 122.115 119.914 0.215 0.000 2.999 209 V HA -0.089 3.990 4.120 -0.069 0.000 0.307 209 V C 0.794 177.006 176.094 0.196 0.000 1.084 209 V CA 0.062 62.479 62.300 0.195 0.000 1.155 209 V CB 0.863 32.819 31.823 0.221 0.000 0.975 209 V HN 0.332 nan 8.190 nan 0.000 0.490 210 K N 4.800 125.301 120.400 0.169 0.000 2.502 210 K HA 0.043 4.322 4.320 -0.069 0.000 0.244 210 K C 0.463 177.168 176.600 0.176 0.000 1.249 210 K CA 0.072 56.450 56.287 0.152 0.000 1.193 210 K CB -0.146 32.419 32.500 0.108 0.000 1.674 210 K HN 0.783 nan 8.250 nan 0.000 0.302 211 Y N 2.020 122.373 120.300 0.088 0.000 2.220 211 Y HA -0.187 4.322 4.550 -0.068 0.000 0.291 211 Y C 1.407 177.355 175.900 0.080 0.000 1.129 211 Y CA 1.649 59.801 58.100 0.085 0.000 1.161 211 Y CB 0.360 38.868 38.460 0.080 0.000 0.997 211 Y HN 0.347 nan 8.280 nan 0.000 0.522 212 D N 0.194 120.661 120.400 0.111 0.000 2.117 212 D HA -0.166 4.432 4.640 -0.069 0.000 0.197 212 D C 2.085 178.371 176.300 -0.024 0.000 0.987 212 D CA 1.169 55.177 54.000 0.014 0.000 0.829 212 D CB -0.294 40.573 40.800 0.112 0.000 0.961 212 D HN 0.348 nan 8.370 nan 0.000 0.460 213 L N 1.052 122.298 121.223 0.038 0.000 2.109 213 L HA 0.080 4.379 4.340 -0.069 0.000 0.207 213 L C 1.214 178.131 176.870 0.078 0.000 1.086 213 L CA 0.620 55.516 54.840 0.094 0.000 0.760 213 L CB -0.984 41.142 42.059 0.112 0.000 0.910 213 L HN -0.145 nan 8.230 nan 0.000 0.437 217 L N 2.488 123.642 121.223 -0.115 0.000 2.017 217 L HA 0.016 4.315 4.340 -0.069 0.000 0.208 217 L C 1.831 178.533 176.870 -0.281 0.000 1.073 217 L CA 1.772 56.235 54.840 -0.628 0.000 0.745 217 L CB -0.219 41.365 42.059 -0.793 0.000 0.894 217 L HN 0.244 nan 8.230 nan 0.000 0.432 218 I N -0.487 119.980 120.570 -0.171 0.000 2.226 218 I HA -0.274 3.855 4.170 -0.069 0.000 0.245 218 I C 1.984 178.058 176.117 -0.072 0.000 1.100 218 I CA 1.258 62.487 61.300 -0.118 0.000 1.374 218 I CB -0.586 37.371 38.000 -0.071 0.000 1.057 218 I HN 0.285 nan 8.210 nan 0.000 0.413 219 D N 0.136 120.521 120.400 -0.025 0.000 2.149 219 D HA -0.242 4.357 4.640 -0.069 0.000 0.198 219 D C 1.866 178.180 176.300 0.023 0.000 0.990 219 D CA 1.389 55.396 54.000 0.012 0.000 0.839 219 D CB -0.342 40.485 40.800 0.046 0.000 0.948 219 D HN 0.405 nan 8.370 nan 0.000 0.460 220 Y N 1.483 121.747 120.300 -0.059 0.000 2.133 220 Y HA -0.193 4.315 4.550 -0.070 0.000 0.287 220 Y C 2.206 178.043 175.900 -0.105 0.000 1.134 220 Y CA 1.184 59.258 58.100 -0.043 0.000 1.133 220 Y CB -0.490 37.992 38.460 0.036 0.000 0.987 220 Y HN -0.207 nan 8.280 nan 0.000 0.502 221 V N 0.414 120.111 119.914 -0.362 0.000 2.392 221 V HA -0.304 3.775 4.120 -0.069 0.000 0.249 221 V C 2.292 178.186 176.094 -0.333 0.000 1.059 221 V CA 2.546 64.575 62.300 -0.451 0.000 1.051 221 V CB -1.349 30.264 31.823 -0.349 0.000 0.658 221 V HN 0.738 nan 8.190 nan 0.000 0.455 222 T N -2.378 112.052 114.554 -0.206 0.000 3.107 222 T HA 0.289 4.598 4.350 -0.069 0.000 0.249 222 T C 0.877 175.506 174.700 -0.118 0.000 1.096 222 T CA 0.485 62.508 62.100 -0.127 0.000 1.012 222 T CB 0.016 68.849 68.868 -0.059 0.000 0.977 222 T HN 0.447 nan 8.240 nan 0.000 0.527 223 G N 2.024 110.727 108.800 -0.163 0.000 2.557 223 G HA2 0.485 4.403 3.960 -0.069 0.000 0.292 223 G HA3 0.485 4.403 3.960 -0.069 0.000 0.292 223 G C -1.558 173.260 174.900 -0.137 0.000 1.237 223 G CA -1.606 43.425 45.100 -0.115 0.000 0.978 223 G HN -0.005 nan 8.290 nan 0.000 0.498 224 P HA -0.100 nan 4.420 nan 0.000 0.216 224 P C 1.359 178.601 177.300 -0.097 0.000 1.150 224 P CA 1.272 64.331 63.100 -0.069 0.000 0.837 224 P CB 0.281 31.963 31.700 -0.030 0.000 0.786 225 E N -0.318 119.817 120.200 -0.108 0.000 2.046 225 E HA -0.099 4.210 4.350 -0.069 0.000 0.190 225 E C 2.246 178.702 176.600 -0.239 0.000 0.982 225 E CA 1.231 57.574 56.400 -0.096 0.000 0.800 225 E CB -0.891 28.834 29.700 0.042 0.000 0.756 225 E HN 0.130 nan 8.360 nan 0.000 0.449 226 G N 1.365 109.849 108.800 -0.527 0.000 2.421 226 G HA2 -0.253 3.666 3.960 -0.069 0.000 0.216 226 G HA3 -0.253 3.666 3.960 -0.069 0.000 0.216 226 G C 1.586 176.279 174.900 -0.345 0.000 1.171 226 G CA 0.777 45.483 45.100 -0.657 0.000 0.775 226 G HN 0.201 nan 8.290 nan 0.000 0.543 227 L N 0.082 121.156 121.223 -0.250 0.000 2.083 227 L HA -0.055 4.243 4.340 -0.069 0.000 0.209 227 L C 2.818 179.615 176.870 -0.122 0.000 1.083 227 L CA 1.504 56.249 54.840 -0.159 0.000 0.752 227 L CB -0.311 41.685 42.059 -0.104 0.000 0.899 227 L HN 0.218 nan 8.230 nan 0.000 0.433 228 K N 0.736 121.073 120.400 -0.105 0.000 2.057 228 K HA -0.165 4.114 4.320 -0.069 0.000 0.207 228 K C 2.096 178.660 176.600 -0.061 0.000 1.049 228 K CA 1.298 57.546 56.287 -0.065 0.000 0.931 228 K CB -0.043 32.430 32.500 -0.044 0.000 0.714 228 K HN 0.222 nan 8.250 nan 0.000 0.440 229 I N 0.816 121.333 120.570 -0.088 0.000 2.252 229 I HA -0.279 3.850 4.170 -0.069 0.000 0.245 229 I C 2.131 178.200 176.117 -0.081 0.000 1.102 229 I CA 1.124 62.382 61.300 -0.070 0.000 1.385 229 I CB -0.142 37.801 38.000 -0.096 0.000 1.064 229 I HN 0.173 nan 8.210 nan 0.000 0.414 230 I N 0.401 120.876 120.570 -0.158 0.000 2.252 230 I HA -0.269 3.860 4.170 -0.069 0.000 0.245 230 I C 2.718 178.781 176.117 -0.089 0.000 1.102 230 I CA 1.666 62.848 61.300 -0.196 0.000 1.385 230 I CB -0.329 37.517 38.000 -0.256 0.000 1.064 230 I HN 0.298 nan 8.210 nan 0.000 0.414 231 S N -0.221 115.428 115.700 -0.085 0.000 2.428 231 S HA -0.129 4.300 4.470 -0.069 0.000 0.230 231 S C 1.493 176.080 174.600 -0.022 0.000 1.014 231 S CA 1.018 59.173 58.200 -0.075 0.000 0.957 231 S CB -0.279 62.891 63.200 -0.050 0.000 0.784 231 S HN 0.319 nan 8.310 nan 0.000 0.499 232 D N -0.007 120.396 120.400 0.004 0.000 2.323 232 D HA 0.187 4.786 4.640 -0.069 0.000 0.209 232 D C 0.483 176.810 176.300 0.045 0.000 0.973 232 D CA 0.199 54.212 54.000 0.021 0.000 0.874 232 D CB -0.262 40.552 40.800 0.023 0.000 0.930 232 D HN 0.518 nan 8.370 nan 0.000 0.521 233 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 233 Y HA 0.000 4.521 4.550 -0.049 0.000 0.201 233 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 233 Y CB 0.000 38.411 38.460 -0.081 0.000 1.050 233 Y HN 0.000 nan 8.280 nan 0.000 0.758