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 2gni_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTIG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYMPGGDMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI KVADFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.589 176.600 -0.018 0.000 1.382 11 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 11 E CB 0.000 29.701 29.700 0.002 0.000 0.812 12 Q N 0.883 120.670 119.800 -0.022 0.000 2.311 12 Q HA 0.045 4.759 4.340 0.624 0.000 0.203 12 Q C 1.412 177.403 176.000 -0.016 0.000 0.954 12 Q CA 1.026 56.809 55.803 -0.032 0.000 0.885 12 Q CB 0.270 28.986 28.738 -0.038 0.000 0.963 12 Q HN 0.179 nan 8.270 nan 0.000 0.471 13 E N -0.630 119.567 120.200 -0.006 0.000 2.158 13 E HA -0.044 4.681 4.350 0.624 0.000 0.191 13 E C 1.844 178.453 176.600 0.017 0.000 0.982 13 E CA 0.599 57.002 56.400 0.004 0.000 0.823 13 E CB -0.198 29.505 29.700 0.005 0.000 0.766 13 E HN 0.160 nan 8.360 nan 0.000 0.468 14 S N 0.154 115.863 115.700 0.015 0.000 2.368 14 S HA -0.095 4.750 4.470 0.624 0.000 0.224 14 S C 2.107 176.736 174.600 0.047 0.000 1.029 14 S CA 0.837 59.055 58.200 0.029 0.000 0.988 14 S CB -0.053 63.155 63.200 0.014 0.000 0.838 14 S HN 0.032 nan 8.310 nan 0.000 0.462 15 V N 1.638 121.559 119.914 0.011 0.000 2.255 15 V HA -0.183 4.311 4.120 0.624 0.000 0.247 15 V C 2.499 178.647 176.094 0.089 0.000 1.051 15 V CA 1.993 64.303 62.300 0.017 0.000 1.018 15 V CB -0.667 31.130 31.823 -0.044 0.000 0.641 15 V HN 0.334 nan 8.190 nan 0.000 0.445 16 K N 0.032 120.460 120.400 0.047 0.000 2.059 16 K HA -0.230 4.464 4.320 0.624 0.000 0.212 16 K C 2.185 178.821 176.600 0.060 0.000 1.050 16 K CA 1.837 58.150 56.287 0.042 0.000 0.927 16 K CB -0.409 32.101 32.500 0.018 0.000 0.714 16 K HN 0.527 nan 8.250 nan 0.000 0.447 17 E N -1.209 119.034 120.200 0.072 0.000 2.072 17 E HA -0.146 4.578 4.350 0.624 0.000 0.190 17 E C 1.909 178.564 176.600 0.091 0.000 0.982 17 E CA 0.752 57.192 56.400 0.066 0.000 0.803 17 E CB -0.126 29.612 29.700 0.064 0.000 0.755 17 E HN 0.272 nan 8.360 nan 0.000 0.453 18 F N 1.338 121.282 119.950 -0.010 0.000 2.095 18 F HA -0.197 4.698 4.527 0.615 0.000 0.298 18 F C 1.990 177.807 175.800 0.028 0.000 1.104 18 F CA 1.344 59.343 58.000 -0.002 0.000 1.232 18 F CB -0.107 38.867 39.000 -0.043 0.000 0.987 18 F HN -0.040 nan 8.300 nan 0.000 0.475 19 L N -0.475 120.841 121.223 0.155 0.000 2.217 19 L HA -0.097 4.618 4.340 0.624 0.000 0.211 19 L C 2.692 179.533 176.870 -0.048 0.000 1.107 19 L CA 0.849 55.723 54.840 0.056 0.000 0.783 19 L CB -1.013 41.100 42.059 0.090 0.000 0.919 19 L HN 0.251 nan 8.230 nan 0.000 0.442 20 A N 0.412 123.214 122.820 -0.030 0.000 1.897 20 A HA -0.217 4.477 4.320 0.624 0.000 0.215 20 A C 2.296 179.849 177.584 -0.052 0.000 1.181 20 A CA 1.751 53.767 52.037 -0.035 0.000 0.620 20 A CB -0.288 18.704 19.000 -0.014 0.000 0.821 20 A HN 0.230 nan 8.150 nan 0.000 0.443 21 K N 0.419 120.770 120.400 -0.081 0.000 2.097 21 K HA 0.076 4.770 4.320 0.624 0.000 0.205 21 K C 1.864 178.397 176.600 -0.113 0.000 1.050 21 K CA 1.613 57.843 56.287 -0.094 0.000 0.938 21 K CB -0.509 31.919 32.500 -0.121 0.000 0.718 21 K HN 0.283 nan 8.250 nan 0.000 0.442 22 A N 0.687 123.394 122.820 -0.188 0.000 1.930 22 A HA -0.118 4.577 4.320 0.624 0.000 0.217 22 A C 2.105 179.679 177.584 -0.016 0.000 1.175 22 A CA 1.688 53.659 52.037 -0.109 0.000 0.627 22 A CB -0.482 18.447 19.000 -0.118 0.000 0.815 22 A HN 0.397 nan 8.150 nan 0.000 0.443 23 K N -0.239 120.128 120.400 -0.056 0.000 2.057 23 K HA -0.130 4.564 4.320 0.624 0.000 0.206 23 K C 1.970 178.611 176.600 0.069 0.000 1.050 23 K CA 1.382 57.658 56.287 -0.018 0.000 0.935 23 K CB -0.137 32.328 32.500 -0.058 0.000 0.715 23 K HN 0.539 nan 8.250 nan 0.000 0.439 24 E N 0.639 120.859 120.200 0.032 0.000 2.058 24 E HA -0.205 4.519 4.350 0.624 0.000 0.194 24 E C 1.633 178.271 176.600 0.065 0.000 0.997 24 E CA 1.504 57.930 56.400 0.043 0.000 0.801 24 E CB -0.086 29.624 29.700 0.017 0.000 0.746 24 E HN 0.367 nan 8.360 nan 0.000 0.450 25 D N 0.121 120.561 120.400 0.067 0.000 2.104 25 D HA -0.170 4.844 4.640 0.624 0.000 0.194 25 D C 1.650 178.030 176.300 0.133 0.000 0.994 25 D CA 0.821 54.871 54.000 0.084 0.000 0.830 25 D CB -0.437 40.414 40.800 0.086 0.000 0.959 25 D HN 0.141 nan 8.370 nan 0.000 0.452 26 F N 1.015 120.983 119.950 0.030 0.000 2.146 26 F HA -0.059 4.841 4.527 0.623 0.000 0.298 26 F C 2.057 177.913 175.800 0.094 0.000 1.096 26 F CA 0.962 58.992 58.000 0.051 0.000 1.275 26 F CB -0.222 38.764 39.000 -0.025 0.000 1.008 26 F HN -0.117 nan 8.300 nan 0.000 0.480 27 L N 0.377 121.668 121.223 0.114 0.000 2.042 27 L HA -0.252 4.462 4.340 0.624 0.000 0.210 27 L C 2.453 179.336 176.870 0.022 0.000 1.076 27 L CA 1.682 56.558 54.840 0.060 0.000 0.749 27 L CB -0.754 41.376 42.059 0.118 0.000 0.893 27 L HN 0.119 nan 8.230 nan 0.000 0.432 28 K N 0.362 120.769 120.400 0.012 0.000 2.032 28 K HA -0.206 4.489 4.320 0.624 0.000 0.209 28 K C 2.140 178.715 176.600 -0.042 0.000 1.048 28 K CA 1.577 57.862 56.287 -0.004 0.000 0.927 28 K CB -0.121 32.381 32.500 0.004 0.000 0.712 28 K HN 0.243 nan 8.250 nan 0.000 0.441 29 K N -0.023 120.335 120.400 -0.070 0.000 2.155 29 K HA -0.135 4.559 4.320 0.624 0.000 0.203 29 K C 1.856 178.362 176.600 -0.157 0.000 1.052 29 K CA 0.993 57.220 56.287 -0.101 0.000 0.948 29 K CB -0.115 32.339 32.500 -0.078 0.000 0.728 29 K HN 0.368 nan 8.250 nan 0.000 0.448 30 W N 2.322 123.336 121.300 -0.477 0.000 2.358 30 W HA -0.190 4.843 4.660 0.622 0.000 0.303 30 W C 0.991 177.363 176.519 -0.246 0.000 1.208 30 W CA 1.385 58.429 57.345 -0.503 0.000 1.274 30 W CB 0.212 29.192 29.460 -0.800 0.000 1.138 30 W HN 0.046 nan 8.180 nan 0.000 0.515 31 E N -0.130 119.982 120.200 -0.146 0.000 2.299 31 E HA -0.096 4.628 4.350 0.624 0.000 0.193 31 E C -0.052 176.437 176.600 -0.185 0.000 0.998 31 E CA 0.755 57.044 56.400 -0.184 0.000 0.851 31 E CB -0.377 29.312 29.700 -0.018 0.000 0.795 31 E HN 0.240 nan 8.360 nan 0.000 0.492 32 N N 0.936 119.543 118.700 -0.155 0.000 2.791 32 N HA 0.172 5.286 4.740 0.624 0.000 0.265 32 N C -2.837 172.596 175.510 -0.128 0.000 1.580 32 N CA -1.422 51.554 53.050 -0.123 0.000 0.809 32 N CB 1.041 39.484 38.487 -0.073 0.000 1.178 32 N HN -0.192 nan 8.380 nan 0.000 0.499 33 P HA 0.138 nan 4.420 nan 0.000 0.268 33 P C -0.638 176.598 177.300 -0.107 0.000 1.204 33 P CA -0.266 62.739 63.100 -0.158 0.000 0.768 33 P CB 0.837 32.411 31.700 -0.210 0.000 0.842 34 A N 3.066 125.833 122.820 -0.088 0.000 2.445 34 A HA 0.311 5.005 4.320 0.624 0.000 0.242 34 A C 0.086 177.635 177.584 -0.058 0.000 1.075 34 A CA 0.347 52.352 52.037 -0.053 0.000 0.777 34 A CB -0.231 18.746 19.000 -0.038 0.000 1.013 34 A HN 0.617 nan 8.150 nan 0.000 0.493 35 Q N 1.077 120.872 119.800 -0.009 0.000 2.320 35 Q HA 0.395 5.109 4.340 0.624 0.000 0.272 35 Q C -0.534 175.519 176.000 0.088 0.000 1.023 35 Q CA -0.519 55.293 55.803 0.016 0.000 0.855 35 Q CB 1.153 29.892 28.738 0.002 0.000 1.367 35 Q HN 0.960 nan 8.270 nan 0.000 0.406 36 N N 1.395 120.189 118.700 0.157 0.000 2.671 36 N HA -0.175 4.939 4.740 0.624 0.000 0.261 36 N C -0.367 175.254 175.510 0.184 0.000 1.053 36 N CA 1.450 54.625 53.050 0.208 0.000 0.732 36 N CB -0.778 37.803 38.487 0.156 0.000 0.887 36 N HN 0.739 nan 8.380 nan 0.000 0.546 37 T N -2.577 112.125 114.554 0.246 0.000 3.069 37 T HA 0.692 5.417 4.350 0.624 0.000 0.252 37 T C 0.636 175.470 174.700 0.224 0.000 1.053 37 T CA 0.391 62.638 62.100 0.246 0.000 0.964 37 T CB 0.508 69.553 68.868 0.295 0.000 1.005 37 T HN 0.681 nan 8.240 nan 0.000 0.532 38 A N 0.304 123.195 122.820 0.117 0.000 2.524 38 A HA 0.708 5.403 4.320 0.624 0.000 0.303 38 A C -1.720 175.480 177.584 -0.640 0.000 1.195 38 A CA -0.882 51.017 52.037 -0.231 0.000 0.651 38 A CB 0.972 19.756 19.000 -0.361 0.000 1.323 38 A HN 0.411 nan 8.150 nan 0.000 0.479 39 H N -0.216 118.308 119.070 -0.909 0.000 2.961 39 H HA 0.407 5.338 4.556 0.624 0.000 0.371 39 H C 0.121 174.955 175.328 -0.823 0.000 1.190 39 H CA -0.394 55.054 56.048 -1.000 0.000 1.138 39 H CB 1.941 31.440 29.762 -0.438 0.000 1.816 39 H HN 0.575 nan 8.280 nan 0.000 0.551 40 L N 1.616 122.366 121.223 -0.788 0.000 2.079 40 L HA -0.166 4.548 4.340 0.624 0.000 0.210 40 L C 0.793 177.736 176.870 0.121 0.000 1.081 40 L CA 1.700 56.433 54.840 -0.177 0.000 0.752 40 L CB -0.103 41.779 42.059 -0.295 0.000 0.896 40 L HN 0.605 nan 8.230 nan 0.000 0.433 41 D N -0.464 120.066 120.400 0.217 0.000 2.378 41 D HA -0.152 4.862 4.640 0.624 0.000 0.222 41 D C 1.830 178.100 176.300 -0.050 0.000 0.980 41 D CA 0.667 54.719 54.000 0.086 0.000 0.907 41 D CB 0.054 40.873 40.800 0.030 0.000 0.899 41 D HN 0.519 nan 8.370 nan 0.000 0.527 42 Q N -0.874 118.836 119.800 -0.151 0.000 2.403 42 Q HA 0.105 4.819 4.340 0.624 0.000 0.203 42 Q C -0.371 175.266 176.000 -0.604 0.000 0.932 42 Q CA 0.262 55.800 55.803 -0.441 0.000 0.945 42 Q CB 0.369 28.740 28.738 -0.611 0.000 1.045 42 Q HN 0.186 nan 8.270 nan 0.000 0.511 43 F N 0.149 120.123 119.950 0.039 0.000 2.540 43 F HA 0.305 5.206 4.527 0.624 0.000 0.317 43 F C -0.021 175.804 175.800 0.041 0.000 1.104 43 F CA -1.217 56.830 58.000 0.078 0.000 0.913 43 F CB 1.532 40.589 39.000 0.096 0.000 1.170 43 F HN -0.192 nan 8.300 nan 0.000 0.450 44 E N 3.312 123.625 120.200 0.188 0.000 2.197 44 E HA 0.377 5.101 4.350 0.624 0.000 0.281 44 E C -0.777 175.901 176.600 0.130 0.000 0.995 44 E CA -0.766 55.702 56.400 0.112 0.000 0.808 44 E CB 0.855 30.588 29.700 0.054 0.000 1.093 44 E HN 0.608 nan 8.360 nan 0.000 0.394 45 R N 4.720 125.282 120.500 0.102 0.000 2.234 45 R HA 0.288 5.003 4.340 0.624 0.000 0.324 45 R C 0.708 177.044 176.300 0.061 0.000 1.054 45 R CA -0.027 56.123 56.100 0.083 0.000 0.912 45 R CB 0.833 31.177 30.300 0.074 0.000 1.030 45 R HN 0.634 nan 8.270 nan 0.000 0.455 46 I N 0.976 121.575 120.570 0.049 0.000 2.899 46 I HA 0.118 4.662 4.170 0.624 0.000 0.257 46 I C 0.558 176.690 176.117 0.024 0.000 1.115 46 I CA 0.407 61.729 61.300 0.038 0.000 1.451 46 I CB 0.304 38.328 38.000 0.039 0.000 1.251 46 I HN 0.401 nan 8.210 nan 0.000 0.456 47 K N 0.285 120.688 120.400 0.005 0.000 2.622 47 K HA 0.229 4.923 4.320 0.624 0.000 0.273 47 K C -1.234 175.360 176.600 -0.010 0.000 0.957 47 K CA -0.397 55.898 56.287 0.013 0.000 0.861 47 K CB 2.069 34.584 32.500 0.024 0.000 1.405 47 K HN -0.184 nan 8.250 nan 0.000 0.406 48 T N 3.788 118.354 114.554 0.019 0.000 2.779 48 T HA 0.228 4.952 4.350 0.624 0.000 0.296 48 T C 1.154 175.851 174.700 -0.004 0.000 0.938 48 T CA -0.172 61.916 62.100 -0.022 0.000 1.119 48 T CB -0.094 68.780 68.868 0.011 0.000 0.891 48 T HN 0.530 nan 8.240 nan 0.000 0.526 49 I N 0.256 120.732 120.570 -0.157 0.000 4.154 49 I HA 0.619 5.164 4.170 0.624 0.000 0.334 49 I C 0.769 176.745 176.117 -0.235 0.000 1.371 49 I CA -0.535 60.661 61.300 -0.172 0.000 1.110 49 I CB 0.461 38.109 38.000 -0.586 0.000 1.085 49 I HN 0.648 nan 8.210 nan 0.000 0.398 50 G N 0.943 109.391 108.800 -0.586 0.000 2.466 50 G HA2 0.508 4.842 3.960 0.624 0.000 0.291 50 G HA3 0.508 4.842 3.960 0.624 0.000 0.291 50 G C -1.193 173.336 174.900 -0.617 0.000 1.460 50 G CA -0.091 44.613 45.100 -0.659 0.000 0.791 50 G HN 0.136 nan 8.290 nan 0.000 0.505 51 T N -1.568 112.737 114.554 -0.414 0.000 2.876 51 T HA 0.807 5.531 4.350 0.624 0.000 0.289 51 T C 0.596 175.218 174.700 -0.130 0.000 1.014 51 T CA 0.145 62.115 62.100 -0.216 0.000 0.986 51 T CB 1.966 70.745 68.868 -0.148 0.000 1.021 51 T HN 1.372 nan 8.240 nan 0.000 0.458 52 G N 0.638 109.368 108.800 -0.117 0.000 2.736 52 G HA2 0.462 4.796 3.960 0.624 0.000 0.229 52 G HA3 0.462 4.796 3.960 0.624 0.000 0.229 52 G C 0.961 175.736 174.900 -0.209 0.000 1.380 52 G CA -0.466 44.565 45.100 -0.116 0.000 1.040 52 G HN 0.664 nan 8.290 nan 0.000 0.568 53 S N -0.806 114.718 115.700 -0.292 0.000 2.370 53 S HA 0.060 4.905 4.470 0.624 0.000 0.226 53 S C -0.027 173.936 174.600 -1.062 0.000 1.033 53 S CA 1.260 59.081 58.200 -0.630 0.000 1.011 53 S CB -0.319 62.453 63.200 -0.713 0.000 0.852 53 S HN 0.293 nan 8.310 nan 0.000 0.457 54 F N -0.500 119.387 119.950 -0.105 0.000 2.588 54 F HA 0.622 5.523 4.527 0.622 0.000 0.310 54 F C 0.691 176.439 175.800 -0.087 0.000 1.082 54 F CA -0.337 57.618 58.000 -0.075 0.000 0.929 54 F CB 1.408 40.366 39.000 -0.070 0.000 1.254 54 F HN 0.297 nan 8.300 nan 0.000 0.455 55 G N 2.094 110.937 108.800 0.071 0.000 2.681 55 G HA2 0.035 4.369 3.960 0.624 0.000 0.220 55 G HA3 0.035 4.369 3.960 0.624 0.000 0.220 55 G C -1.285 173.578 174.900 -0.062 0.000 1.353 55 G CA -0.505 44.585 45.100 -0.017 0.000 0.872 55 G HN 1.079 nan 8.290 nan 0.000 0.557 56 R N -1.906 118.542 120.500 -0.086 0.000 2.771 56 R HA 0.778 5.492 4.340 0.624 0.000 0.274 56 R C -1.386 174.846 176.300 -0.112 0.000 0.987 56 R CA -0.974 55.054 56.100 -0.120 0.000 0.908 56 R CB 2.039 32.274 30.300 -0.108 0.000 1.213 56 R HN 0.871 nan 8.270 nan 0.000 0.468 57 V N 2.967 122.794 119.914 -0.144 0.000 2.540 57 V HA 0.475 4.969 4.120 0.624 0.000 0.302 57 V C -0.179 175.841 176.094 -0.124 0.000 1.035 57 V CA -0.724 61.511 62.300 -0.108 0.000 0.873 57 V CB 1.754 33.526 31.823 -0.084 0.000 0.992 57 V HN 0.703 nan 8.190 nan 0.000 0.428 58 M N 4.529 124.082 119.600 -0.078 0.000 2.311 58 M HA 0.467 5.321 4.480 0.624 0.000 0.325 58 M C -0.878 175.373 176.300 -0.081 0.000 1.061 58 M CA -0.969 54.288 55.300 -0.071 0.000 0.957 58 M CB 2.038 34.624 32.600 -0.023 0.000 1.646 58 M HN 0.517 nan 8.290 nan 0.000 0.434 59 L N 5.494 126.631 121.223 -0.143 0.000 2.559 59 L HA 0.276 4.990 4.340 0.624 0.000 0.274 59 L C -0.597 176.239 176.870 -0.057 0.000 1.205 59 L CA 0.365 55.074 54.840 -0.218 0.000 0.907 59 L CB 0.305 42.158 42.059 -0.343 0.000 1.153 59 L HN 0.527 nan 8.230 nan 0.000 0.490 60 V N 2.383 122.307 119.914 0.016 0.000 3.102 60 V HA 0.682 5.177 4.120 0.624 0.000 0.312 60 V C -0.790 175.414 176.094 0.184 0.000 1.135 60 V CA -1.126 61.258 62.300 0.139 0.000 1.022 60 V CB 1.920 33.862 31.823 0.199 0.000 1.056 60 V HN 0.810 nan 8.190 nan 0.000 0.436 61 K N 1.116 121.609 120.400 0.154 0.000 2.413 61 K HA 0.451 5.146 4.320 0.624 0.000 0.257 61 K C -1.190 175.510 176.600 0.166 0.000 0.946 61 K CA -0.757 55.507 56.287 -0.039 0.000 0.823 61 K CB 0.970 33.312 32.500 -0.263 0.000 1.109 61 K HN 1.050 nan 8.250 nan 0.000 0.427 62 H N 4.448 123.574 119.070 0.094 0.000 2.878 62 H HA 0.074 5.005 4.556 0.625 0.000 0.290 62 H C 0.905 176.146 175.328 -0.145 0.000 1.065 62 H CA 0.356 56.379 56.048 -0.041 0.000 1.477 62 H CB 0.732 30.637 29.762 0.238 0.000 1.484 62 H HN 0.697 nan 8.280 nan 0.000 0.504 63 M N 2.868 122.269 119.600 -0.333 0.000 2.108 63 M HA -0.173 4.681 4.480 0.624 0.000 0.261 63 M C 1.985 178.072 176.300 -0.355 0.000 1.066 63 M CA 1.721 56.840 55.300 -0.301 0.000 1.107 63 M CB 0.025 32.469 32.600 -0.261 0.000 1.356 63 M HN 0.739 nan 8.290 nan 0.000 0.406 64 E N -1.227 118.614 120.200 -0.599 0.000 2.274 64 E HA -0.105 4.620 4.350 0.624 0.000 0.194 64 E C 1.621 178.069 176.600 -0.254 0.000 0.996 64 E CA 1.803 57.953 56.400 -0.418 0.000 0.840 64 E CB -0.739 28.692 29.700 -0.448 0.000 0.772 64 E HN 0.644 nan 8.360 nan 0.000 0.491 65 T N -3.654 110.763 114.554 -0.228 0.000 2.969 65 T HA 0.368 5.093 4.350 0.624 0.000 0.250 65 T C 1.600 176.280 174.700 -0.034 0.000 1.021 65 T CA 0.403 62.484 62.100 -0.032 0.000 1.003 65 T CB 0.406 69.365 68.868 0.151 0.000 1.040 65 T HN 0.272 nan 8.240 nan 0.000 0.492 66 G N 2.466 111.215 108.800 -0.084 0.000 2.187 66 G HA2 -0.259 4.075 3.960 0.624 0.000 0.261 66 G HA3 -0.259 4.075 3.960 0.624 0.000 0.261 66 G C -0.147 174.679 174.900 -0.123 0.000 1.000 66 G CA 0.024 45.063 45.100 -0.102 0.000 0.718 66 G HN 0.607 nan 8.290 nan 0.000 0.519 67 N N 0.661 119.314 118.700 -0.078 0.000 2.529 67 N HA 0.283 5.398 4.740 0.624 0.000 0.278 67 N C 0.134 175.402 175.510 -0.404 0.000 1.146 67 N CA -0.075 52.849 53.050 -0.209 0.000 0.980 67 N CB 0.422 38.747 38.487 -0.270 0.000 1.124 67 N HN 0.316 nan 8.380 nan 0.000 0.458 68 H N 1.557 120.466 119.070 -0.268 0.000 2.511 68 H HA 0.297 5.226 4.556 0.622 0.000 0.346 68 H C -0.530 174.571 175.328 -0.379 0.000 1.128 68 H CA 0.408 56.321 56.048 -0.226 0.000 1.342 68 H CB 0.757 30.456 29.762 -0.105 0.000 1.470 68 H HN 0.457 nan 8.280 nan 0.000 0.546 69 Y N -0.940 119.500 120.300 0.234 0.000 2.625 69 Y HA 0.442 5.362 4.550 0.617 0.000 0.338 69 Y C -0.338 175.618 175.900 0.092 0.000 1.123 69 Y CA -1.162 57.068 58.100 0.216 0.000 1.046 69 Y CB 1.408 40.000 38.460 0.219 0.000 1.299 69 Y HN 0.669 nan 8.280 nan 0.000 0.464 70 A N 2.566 125.583 122.820 0.328 0.000 2.258 70 A HA 0.673 5.367 4.320 0.624 0.000 0.316 70 A C -0.810 176.832 177.584 0.098 0.000 1.279 70 A CA -0.591 51.551 52.037 0.175 0.000 0.876 70 A CB 0.267 19.409 19.000 0.237 0.000 1.170 70 A HN 0.769 nan 8.150 nan 0.000 0.520 71 M N 3.649 123.262 119.600 0.022 0.000 2.149 71 M HA 0.407 5.261 4.480 0.624 0.000 0.342 71 M C -0.404 175.880 176.300 -0.027 0.000 1.068 71 M CA -0.425 54.855 55.300 -0.033 0.000 0.991 71 M CB 0.849 33.399 32.600 -0.084 0.000 1.596 71 M HN 0.647 nan 8.290 nan 0.000 0.439 72 K N 5.671 126.050 120.400 -0.035 0.000 2.211 72 K HA 0.542 5.236 4.320 0.624 0.000 0.275 72 K C -1.661 174.869 176.600 -0.116 0.000 1.024 72 K CA -0.416 55.839 56.287 -0.054 0.000 0.887 72 K CB 0.809 33.297 32.500 -0.021 0.000 1.084 72 K HN 0.750 nan 8.250 nan 0.000 0.463 73 I N 5.585 126.065 120.570 -0.151 0.000 2.378 73 I HA 0.303 4.847 4.170 0.624 0.000 0.291 73 I C -0.735 175.207 176.117 -0.293 0.000 0.992 73 I CA -0.641 60.480 61.300 -0.298 0.000 1.154 73 I CB 1.457 39.341 38.000 -0.192 0.000 1.315 73 I HN 0.422 nan 8.210 nan 0.000 0.448 74 L N 5.182 126.151 121.223 -0.424 0.000 2.356 74 L HA 0.404 5.119 4.340 0.624 0.000 0.277 74 L C -0.517 176.109 176.870 -0.407 0.000 0.996 74 L CA -0.725 53.910 54.840 -0.343 0.000 0.822 74 L CB 1.761 43.611 42.059 -0.348 0.000 1.256 74 L HN 0.543 nan 8.230 nan 0.000 0.413 75 D N 3.609 123.847 120.400 -0.270 0.000 2.338 75 D HA 0.052 5.066 4.640 0.624 0.000 0.255 75 D C 0.865 177.013 176.300 -0.253 0.000 1.237 75 D CA 0.048 53.906 54.000 -0.237 0.000 0.883 75 D CB 1.237 41.958 40.800 -0.131 0.000 1.087 75 D HN 0.450 nan 8.370 nan 0.000 0.485 76 K N 2.551 122.747 120.400 -0.339 0.000 2.074 76 K HA -0.212 4.482 4.320 0.624 0.000 0.209 76 K C 1.851 178.419 176.600 -0.053 0.000 1.048 76 K CA 1.318 57.389 56.287 -0.361 0.000 0.926 76 K CB 0.159 32.423 32.500 -0.393 0.000 0.713 76 K HN 0.563 nan 8.250 nan 0.000 0.444 77 Q N 0.583 120.359 119.800 -0.040 0.000 2.119 77 Q HA -0.127 4.588 4.340 0.624 0.000 0.201 77 Q C 1.893 177.895 176.000 0.003 0.000 0.972 77 Q CA 1.269 57.076 55.803 0.007 0.000 0.847 77 Q CB 0.044 28.779 28.738 -0.004 0.000 0.903 77 Q HN 0.256 nan 8.270 nan 0.000 0.433 78 K N -0.077 120.310 120.400 -0.022 0.000 2.097 78 K HA -0.088 4.606 4.320 0.624 0.000 0.205 78 K C 2.052 178.645 176.600 -0.011 0.000 1.050 78 K CA 1.055 57.337 56.287 -0.008 0.000 0.938 78 K CB 0.053 32.548 32.500 -0.009 0.000 0.718 78 K HN 0.021 nan 8.250 nan 0.000 0.442 79 V N 0.972 120.865 119.914 -0.035 0.000 2.358 79 V HA -0.213 4.281 4.120 0.624 0.000 0.246 79 V C 2.248 178.345 176.094 0.006 0.000 1.047 79 V CA 1.406 63.678 62.300 -0.047 0.000 1.035 79 V CB -0.286 31.526 31.823 -0.019 0.000 0.658 79 V HN 0.069 nan 8.190 nan 0.000 0.452 80 V N -0.153 119.803 119.914 0.071 0.000 2.287 80 V HA -0.303 4.191 4.120 0.624 0.000 0.248 80 V C 2.432 178.524 176.094 -0.003 0.000 1.053 80 V CA 2.137 64.455 62.300 0.030 0.000 1.027 80 V CB -0.719 31.131 31.823 0.044 0.000 0.646 80 V HN 0.535 nan 8.190 nan 0.000 0.447 81 K N -0.302 120.102 120.400 0.006 0.000 2.147 81 K HA -0.059 4.635 4.320 0.624 0.000 0.205 81 K C 1.755 178.363 176.600 0.013 0.000 1.049 81 K CA 1.174 57.467 56.287 0.010 0.000 0.936 81 K CB -0.193 32.319 32.500 0.020 0.000 0.722 81 K HN 0.374 nan 8.250 nan 0.000 0.446 82 L N 0.826 122.050 121.223 0.002 0.000 2.612 82 L HA 0.066 4.780 4.340 0.624 0.000 0.230 82 L C -0.109 176.741 176.870 -0.034 0.000 1.140 82 L CA 0.129 54.975 54.840 0.010 0.000 0.896 82 L CB -0.127 41.939 42.059 0.012 0.000 1.065 82 L HN 0.099 nan 8.230 nan 0.000 0.447 83 K N 0.265 120.636 120.400 -0.048 0.000 3.096 83 K HA -0.212 4.482 4.320 0.624 0.000 0.266 83 K C 0.135 176.666 176.600 -0.114 0.000 1.043 83 K CA 0.182 56.430 56.287 -0.065 0.000 0.758 83 K CB -1.098 31.383 32.500 -0.032 0.000 1.260 83 K HN 0.318 nan 8.250 nan 0.000 0.481 84 Q N -0.447 119.260 119.800 -0.156 0.000 2.175 84 Q HA 0.244 4.958 4.340 0.624 0.000 0.225 84 Q C 1.535 177.486 176.000 -0.083 0.000 0.837 84 Q CA -0.001 55.688 55.803 -0.190 0.000 1.032 84 Q CB 0.256 28.697 28.738 -0.496 0.000 1.137 84 Q HN 0.489 nan 8.270 nan 0.000 0.483 85 I N 0.281 120.804 120.570 -0.079 0.000 2.142 85 I HA -0.291 4.254 4.170 0.624 0.000 0.240 85 I C 2.248 178.354 176.117 -0.019 0.000 1.078 85 I CA 1.403 62.671 61.300 -0.053 0.000 1.343 85 I CB 0.047 37.902 38.000 -0.241 0.000 1.046 85 I HN 0.158 nan 8.210 nan 0.000 0.405 86 E N 0.391 120.538 120.200 -0.089 0.000 2.150 86 E HA -0.210 4.514 4.350 0.624 0.000 0.193 86 E C 2.013 178.661 176.600 0.080 0.000 0.985 86 E CA 1.549 57.926 56.400 -0.038 0.000 0.814 86 E CB -0.166 29.482 29.700 -0.087 0.000 0.752 86 E HN 0.564 nan 8.360 nan 0.000 0.466 87 H N -1.649 117.474 119.070 0.089 0.000 2.428 87 H HA -0.032 4.900 4.556 0.626 0.000 0.296 87 H C 2.086 177.487 175.328 0.122 0.000 1.062 87 H CA 1.398 57.522 56.048 0.127 0.000 1.350 87 H CB 0.182 30.033 29.762 0.148 0.000 1.403 87 H HN 0.263 nan 8.280 nan 0.000 0.533 88 T N -0.311 114.377 114.554 0.224 0.000 2.896 88 T HA -0.058 4.666 4.350 0.624 0.000 0.263 88 T C 2.008 176.887 174.700 0.299 0.000 1.050 88 T CA 0.478 62.714 62.100 0.226 0.000 1.140 88 T CB -0.288 68.675 68.868 0.158 0.000 0.877 88 T HN 0.223 nan 8.240 nan 0.000 0.457 89 L N 1.206 122.600 121.223 0.286 0.000 2.012 89 L HA -0.102 4.612 4.340 0.624 0.000 0.210 89 L C 2.918 179.889 176.870 0.168 0.000 1.073 89 L CA 1.526 56.505 54.840 0.232 0.000 0.748 89 L CB -0.882 41.271 42.059 0.156 0.000 0.891 89 L HN 0.279 nan 8.230 nan 0.000 0.431 90 N N 0.202 119.029 118.700 0.211 0.000 2.036 90 N HA -0.270 4.844 4.740 0.624 0.000 0.195 90 N C 1.735 177.404 175.510 0.265 0.000 1.037 90 N CA 1.742 54.952 53.050 0.267 0.000 0.855 90 N CB -0.356 38.321 38.487 0.315 0.000 1.033 90 N HN 0.440 nan 8.380 nan 0.000 0.423 91 E N 0.765 121.115 120.200 0.250 0.000 2.058 91 E HA -0.219 4.505 4.350 0.624 0.000 0.194 91 E C 1.868 178.565 176.600 0.160 0.000 0.997 91 E CA 1.194 57.745 56.400 0.250 0.000 0.801 91 E CB 0.037 29.879 29.700 0.236 0.000 0.746 91 E HN 0.139 nan 8.360 nan 0.000 0.450 92 K N 1.051 121.506 120.400 0.091 0.000 2.116 92 K HA -0.144 4.551 4.320 0.624 0.000 0.203 92 K C 2.280 178.824 176.600 -0.094 0.000 1.052 92 K CA 1.033 57.269 56.287 -0.085 0.000 0.952 92 K CB -0.224 32.039 32.500 -0.395 0.000 0.729 92 K HN 0.072 nan 8.250 nan 0.000 0.446 93 R N 0.490 120.972 120.500 -0.030 0.000 2.075 93 R HA -0.011 4.704 4.340 0.624 0.000 0.232 93 R C 2.424 178.819 176.300 0.160 0.000 1.126 93 R CA 1.197 57.279 56.100 -0.031 0.000 0.963 93 R CB -0.179 30.051 30.300 -0.115 0.000 0.858 93 R HN 0.174 nan 8.270 nan 0.000 0.435 94 I N 0.572 121.326 120.570 0.306 0.000 2.202 94 I HA -0.274 4.271 4.170 0.624 0.000 0.242 94 I C 2.374 178.603 176.117 0.186 0.000 1.091 94 I CA 0.929 62.469 61.300 0.400 0.000 1.368 94 I CB -0.143 38.094 38.000 0.395 0.000 1.058 94 I HN 0.280 nan 8.210 nan 0.000 0.410 95 L N 0.734 121.956 121.223 -0.002 0.000 2.093 95 L HA -0.224 4.491 4.340 0.624 0.000 0.208 95 L C 2.671 179.496 176.870 -0.075 0.000 1.085 95 L CA 1.518 56.248 54.840 -0.184 0.000 0.755 95 L CB -0.306 41.584 42.059 -0.281 0.000 0.904 95 L HN 0.410 nan 8.230 nan 0.000 0.435 96 Q N -0.519 119.251 119.800 -0.049 0.000 2.291 96 Q HA -0.105 4.609 4.340 0.624 0.000 0.205 96 Q C 1.721 177.719 176.000 -0.003 0.000 0.970 96 Q CA 1.663 57.435 55.803 -0.051 0.000 0.876 96 Q CB -0.454 28.229 28.738 -0.091 0.000 0.935 96 Q HN 0.359 nan 8.270 nan 0.000 0.455 97 A N 0.825 123.680 122.820 0.058 0.000 2.095 97 A HA 0.313 5.007 4.320 0.624 0.000 0.212 97 A C 1.001 178.758 177.584 0.289 0.000 1.162 97 A CA 0.357 52.437 52.037 0.072 0.000 0.753 97 A CB -0.112 18.792 19.000 -0.159 0.000 0.840 97 A HN 0.329 nan 8.150 nan 0.000 0.468 98 V N -2.007 118.100 119.914 0.323 0.000 3.262 98 V HA 0.713 5.208 4.120 0.624 0.000 0.313 98 V C -0.430 175.820 176.094 0.261 0.000 1.070 98 V CA -0.646 61.907 62.300 0.421 0.000 1.049 98 V CB 1.327 33.386 31.823 0.393 0.000 1.157 98 V HN 0.390 nan 8.190 nan 0.000 0.454 99 N N 0.533 119.392 118.700 0.265 0.000 3.261 99 N HA 0.429 5.544 4.740 0.624 0.000 0.227 99 N C -1.788 173.707 175.510 -0.026 0.000 1.338 99 N CA -0.279 52.832 53.050 0.101 0.000 0.833 99 N CB 1.001 39.555 38.487 0.112 0.000 1.606 99 N HN 0.883 nan 8.380 nan 0.000 0.649 100 F N 3.782 123.536 119.950 -0.326 0.000 2.665 100 F HA 0.562 5.443 4.527 0.589 0.000 0.308 100 F C -1.997 173.589 175.800 -0.358 0.000 1.112 100 F CA -1.724 55.997 58.000 -0.465 0.000 0.972 100 F CB 2.124 40.577 39.000 -0.910 0.000 1.295 100 F HN 0.209 nan 8.300 nan 0.000 0.440 101 P HA -0.041 nan 4.420 nan 0.000 0.222 101 P C 0.182 177.129 177.300 -0.588 0.000 1.147 101 P CA 1.347 63.861 63.100 -0.975 0.000 0.790 101 P CB -0.000 30.728 31.700 -1.619 0.000 0.780 102 F N -1.411 118.507 119.950 -0.053 0.000 2.708 102 F HA 0.312 4.892 4.527 0.088 0.000 0.300 102 F C 0.511 176.412 175.800 0.170 0.000 1.118 102 F CA -0.836 57.219 58.000 0.093 0.000 1.307 102 F CB -0.523 38.567 39.000 0.150 0.000 0.986 102 F HN -0.227 nan 8.300 nan 0.000 0.522 103 L N 0.536 121.915 121.223 0.260 0.000 2.333 103 L HA 0.465 5.179 4.340 0.624 0.000 0.280 103 L C 0.011 176.996 176.870 0.191 0.000 1.004 103 L CA -1.003 54.002 54.840 0.274 0.000 0.820 103 L CB 2.241 44.450 42.059 0.250 0.000 1.247 103 L HN -0.241 nan 8.230 nan 0.000 0.416 104 V N 3.847 123.904 119.914 0.238 0.000 2.763 104 V HA 0.001 4.496 4.120 0.624 0.000 0.306 104 V C 0.358 176.510 176.094 0.098 0.000 1.059 104 V CA 0.144 62.551 62.300 0.178 0.000 1.138 104 V CB 1.252 33.210 31.823 0.225 0.000 0.940 104 V HN 0.675 nan 8.190 nan 0.000 0.489 105 K N 4.706 125.147 120.400 0.069 0.000 2.227 105 K HA 0.386 5.080 4.320 0.624 0.000 0.280 105 K C -0.681 175.913 176.600 -0.010 0.000 1.041 105 K CA -0.682 55.614 56.287 0.014 0.000 0.905 105 K CB 1.074 33.580 32.500 0.010 0.000 1.068 105 K HN 0.570 nan 8.250 nan 0.000 0.470 106 L N 4.959 126.147 121.223 -0.058 0.000 2.369 106 L HA 0.080 4.795 4.340 0.624 0.000 0.279 106 L C 0.765 177.523 176.870 -0.187 0.000 1.108 106 L CA 0.751 55.534 54.840 -0.095 0.000 0.852 106 L CB 0.594 42.596 42.059 -0.095 0.000 1.169 106 L HN 0.759 nan 8.230 nan 0.000 0.452 107 E N 4.530 124.544 120.200 -0.310 0.000 2.127 107 E HA 0.097 4.821 4.350 0.624 0.000 0.191 107 E C -0.442 175.569 176.600 -0.982 0.000 0.964 107 E CA 0.942 56.931 56.400 -0.686 0.000 0.832 107 E CB 0.184 29.335 29.700 -0.915 0.000 0.790 107 E HN 0.478 nan 8.360 nan 0.000 0.465 108 F N -0.038 119.835 119.950 -0.128 0.000 2.599 108 F HA 0.345 5.250 4.527 0.630 0.000 0.311 108 F C -0.071 175.734 175.800 0.009 0.000 1.076 108 F CA -1.133 56.864 58.000 -0.004 0.000 0.937 108 F CB 1.928 40.987 39.000 0.097 0.000 1.282 108 F HN -0.272 nan 8.300 nan 0.000 0.460 109 S N 1.551 117.417 115.700 0.276 0.000 2.549 109 S HA 0.942 5.786 4.470 0.624 0.000 0.280 109 S C -1.279 173.531 174.600 0.350 0.000 1.109 109 S CA -0.596 57.694 58.200 0.151 0.000 0.905 109 S CB 2.097 65.267 63.200 -0.050 0.000 1.081 109 S HN 0.856 nan 8.310 nan 0.000 0.477 110 F N -0.961 119.185 119.950 0.326 0.000 2.926 110 F HA 0.832 5.734 4.527 0.624 0.000 0.321 110 F C -1.474 174.544 175.800 0.362 0.000 1.168 110 F CA -1.154 57.018 58.000 0.286 0.000 0.890 110 F CB 0.911 39.988 39.000 0.128 0.000 1.357 110 F HN 0.882 nan 8.300 nan 0.000 0.468 111 K N -0.260 120.408 120.400 0.445 0.000 2.533 111 K HA 0.752 5.447 4.320 0.624 0.000 0.272 111 K C -2.194 174.568 176.600 0.269 0.000 0.985 111 K CA -0.749 55.685 56.287 0.245 0.000 0.876 111 K CB 2.962 35.472 32.500 0.015 0.000 1.452 111 K HN 0.794 nan 8.250 nan 0.000 0.439 112 D N -0.495 120.029 120.400 0.207 0.000 2.846 112 D HA 0.157 5.172 4.640 0.624 0.000 0.273 112 D C 0.151 176.488 176.300 0.063 0.000 1.145 112 D CA -0.684 53.399 54.000 0.139 0.000 1.091 112 D CB 0.126 41.013 40.800 0.144 0.000 1.364 112 D HN 0.649 nan 8.370 nan 0.000 0.613 113 N N -1.107 117.628 118.700 0.058 0.000 2.205 113 N HA -0.104 5.010 4.740 0.624 0.000 0.186 113 N C 1.093 176.602 175.510 -0.002 0.000 1.015 113 N CA 1.353 54.423 53.050 0.033 0.000 0.862 113 N CB 0.046 38.555 38.487 0.038 0.000 0.986 113 N HN 0.209 nan 8.380 nan 0.000 0.429 114 S N -0.750 114.942 115.700 -0.014 0.000 2.527 114 S HA 0.191 5.036 4.470 0.624 0.000 0.227 114 S C 0.119 174.614 174.600 -0.175 0.000 1.059 114 S CA -0.146 58.016 58.200 -0.063 0.000 0.919 114 S CB 0.392 63.574 63.200 -0.030 0.000 0.805 114 S HN 0.248 nan 8.310 nan 0.000 0.500 115 N N 0.630 119.194 118.700 -0.227 0.000 2.469 115 N HA 0.550 5.664 4.740 0.624 0.000 0.286 115 N C -1.331 173.759 175.510 -0.699 0.000 1.275 115 N CA -0.461 52.278 53.050 -0.520 0.000 0.790 115 N CB 1.299 39.358 38.487 -0.712 0.000 1.446 115 N HN 0.065 nan 8.380 nan 0.000 0.501 116 L N 0.920 121.567 121.223 -0.960 0.000 2.334 116 L HA 0.542 5.257 4.340 0.624 0.000 0.276 116 L C -1.141 175.089 176.870 -1.066 0.000 1.014 116 L CA -0.791 53.425 54.840 -1.039 0.000 0.815 116 L CB 0.836 42.093 42.059 -1.337 0.000 1.268 116 L HN 0.418 nan 8.230 nan 0.000 0.428 117 Y N 2.046 122.027 120.300 -0.530 0.000 2.442 117 Y HA 0.628 5.551 4.550 0.622 0.000 0.344 117 Y C -0.239 175.424 175.900 -0.395 0.000 0.976 117 Y CA -0.708 57.038 58.100 -0.590 0.000 1.040 117 Y CB 2.235 39.959 38.460 -1.226 0.000 1.228 117 Y HN 0.401 nan 8.280 nan 0.000 0.451 118 M N 3.834 123.367 119.600 -0.111 0.000 2.106 118 M HA 0.427 5.281 4.480 0.624 0.000 0.288 118 M C -1.585 174.677 176.300 -0.064 0.000 0.941 118 M CA -0.689 54.587 55.300 -0.040 0.000 0.934 118 M CB 1.762 34.388 32.600 0.043 0.000 1.551 118 M HN 0.329 nan 8.290 nan 0.000 0.437 119 V N 5.010 124.880 119.914 -0.074 0.000 2.364 119 V HA 0.487 4.981 4.120 0.624 0.000 0.272 119 V C -0.037 176.013 176.094 -0.073 0.000 1.036 119 V CA -0.104 62.142 62.300 -0.090 0.000 0.880 119 V CB 1.182 32.919 31.823 -0.142 0.000 0.991 119 V HN 0.886 nan 8.190 nan 0.000 0.460 120 M N 3.378 122.994 119.600 0.027 0.000 2.724 120 M HA 0.489 5.343 4.480 0.624 0.000 0.310 120 M C 0.131 176.580 176.300 0.249 0.000 1.217 120 M CA -0.701 54.649 55.300 0.082 0.000 0.894 120 M CB 2.102 34.773 32.600 0.117 0.000 1.719 120 M HN 0.761 nan 8.290 nan 0.000 0.479 121 E N 0.645 121.001 120.200 0.261 0.000 2.398 121 E HA 0.023 4.747 4.350 0.624 0.000 0.263 121 E C -1.521 175.298 176.600 0.366 0.000 1.046 121 E CA -0.255 56.375 56.400 0.382 0.000 0.908 121 E CB 0.562 30.415 29.700 0.255 0.000 0.963 121 E HN 0.511 nan 8.360 nan 0.000 0.431 122 Y N 3.504 123.949 120.300 0.241 0.000 2.326 122 Y HA 0.253 5.185 4.550 0.635 0.000 0.337 122 Y C -0.866 175.148 175.900 0.189 0.000 1.023 122 Y CA -1.492 56.724 58.100 0.192 0.000 1.143 122 Y CB 1.137 39.696 38.460 0.165 0.000 1.183 122 Y HN 0.471 nan 8.280 nan 0.000 0.485 123 M N 9.836 129.236 119.600 -0.334 0.000 2.060 123 M HA 0.266 5.121 4.480 0.624 0.000 0.342 123 M C -2.018 174.006 176.300 -0.461 0.000 1.031 123 M CA -2.964 52.179 55.300 -0.261 0.000 0.981 123 M CB 0.805 33.406 32.600 0.002 0.000 1.376 123 M HN 0.457 nan 8.290 nan 0.000 0.397 124 P HA -0.048 nan 4.420 nan 0.000 0.226 124 P C 1.242 178.542 177.300 0.001 0.000 1.153 124 P CA 0.974 63.939 63.100 -0.226 0.000 0.777 124 P CB 0.214 31.886 31.700 -0.045 0.000 0.794 125 G N -0.467 108.310 108.800 -0.037 0.000 2.679 125 G HA2 0.259 4.593 3.960 0.624 0.000 0.212 125 G HA3 0.259 4.593 3.960 0.624 0.000 0.212 125 G C 0.860 175.764 174.900 0.007 0.000 1.137 125 G CA 0.479 45.575 45.100 -0.007 0.000 0.787 125 G HN 0.631 nan 8.290 nan 0.000 0.534 126 G N 0.255 108.927 108.800 -0.214 0.000 2.760 126 G HA2 0.097 4.431 3.960 0.624 0.000 0.246 126 G HA3 0.097 4.431 3.960 0.624 0.000 0.246 126 G C -0.535 174.414 174.900 0.082 0.000 1.359 126 G CA -0.037 44.839 45.100 -0.373 0.000 0.861 126 G HN 0.842 nan 8.290 nan 0.000 0.541 127 D N -1.579 118.915 120.400 0.156 0.000 2.442 127 D HA 0.562 5.577 4.640 0.624 0.000 0.254 127 D C 1.740 178.259 176.300 0.365 0.000 1.069 127 D CA -0.361 53.784 54.000 0.241 0.000 1.017 127 D CB 0.848 41.789 40.800 0.234 0.000 1.172 127 D HN 0.639 nan 8.370 nan 0.000 0.561 128 M N -0.062 119.692 119.600 0.256 0.000 2.175 128 M HA -0.050 4.804 4.480 0.624 0.000 0.264 128 M C 1.483 177.952 176.300 0.281 0.000 1.063 128 M CA 1.026 56.478 55.300 0.253 0.000 1.119 128 M CB -0.240 32.421 32.600 0.102 0.000 1.377 128 M HN 0.480 nan 8.290 nan 0.000 0.415 129 F N 0.875 120.896 119.950 0.118 0.000 2.043 129 F HA -0.321 4.577 4.527 0.617 0.000 0.297 129 F C 2.289 178.112 175.800 0.038 0.000 1.118 129 F CA 2.500 60.540 58.000 0.068 0.000 1.202 129 F CB -0.718 38.319 39.000 0.061 0.000 0.965 129 F HN 0.173 nan 8.300 nan 0.000 0.482 130 S N -0.478 115.322 115.700 0.167 0.000 2.359 130 S HA -0.257 4.588 4.470 0.624 0.000 0.224 130 S C 1.880 176.337 174.600 -0.239 0.000 1.035 130 S CA 1.567 59.714 58.200 -0.088 0.000 1.018 130 S CB -0.801 62.278 63.200 -0.202 0.000 0.876 130 S HN 0.559 nan 8.310 nan 0.000 0.448 131 H N 0.083 119.152 119.070 -0.001 0.000 2.389 131 H HA 0.042 4.977 4.556 0.631 0.000 0.299 131 H C 2.265 177.577 175.328 -0.027 0.000 1.081 131 H CA 1.164 57.202 56.048 -0.016 0.000 1.345 131 H CB -0.506 29.275 29.762 0.031 0.000 1.393 131 H HN 0.223 nan 8.280 nan 0.000 0.520 132 L N 1.396 122.640 121.223 0.036 0.000 2.017 132 L HA -0.126 4.588 4.340 0.624 0.000 0.208 132 L C 2.455 179.106 176.870 -0.364 0.000 1.073 132 L CA 1.427 56.054 54.840 -0.355 0.000 0.745 132 L CB -0.379 41.380 42.059 -0.499 0.000 0.894 132 L HN -0.049 nan 8.230 nan 0.000 0.432 133 R N -0.224 120.023 120.500 -0.423 0.000 2.105 133 R HA -0.172 4.542 4.340 0.624 0.000 0.239 133 R C 2.390 178.539 176.300 -0.252 0.000 1.135 133 R CA 1.703 57.560 56.100 -0.404 0.000 0.967 133 R CB -0.822 29.128 30.300 -0.583 0.000 0.861 133 R HN 0.496 nan 8.270 nan 0.000 0.442 134 R N 1.185 121.557 120.500 -0.212 0.000 2.062 134 R HA -0.055 4.659 4.340 0.624 0.000 0.229 134 R C 2.306 178.537 176.300 -0.116 0.000 1.128 134 R CA 1.639 57.651 56.100 -0.147 0.000 0.960 134 R CB -0.371 29.846 30.300 -0.139 0.000 0.855 134 R HN 0.316 nan 8.270 nan 0.000 0.432 135 I N -1.948 118.559 120.570 -0.105 0.000 3.428 135 I HA 0.306 4.851 4.170 0.624 0.000 0.286 135 I C 1.170 177.226 176.117 -0.102 0.000 1.287 135 I CA 1.042 62.294 61.300 -0.080 0.000 1.396 135 I CB 0.550 38.528 38.000 -0.037 0.000 1.062 135 I HN 0.471 nan 8.210 nan 0.000 0.471 136 G N 2.232 110.942 108.800 -0.149 0.000 3.586 136 G HA2 -0.294 4.041 3.960 0.624 0.000 0.212 136 G HA3 -0.294 4.041 3.960 0.624 0.000 0.212 136 G C 0.465 175.245 174.900 -0.199 0.000 1.411 136 G CA 0.203 45.217 45.100 -0.144 0.000 0.898 136 G HN 0.845 nan 8.290 nan 0.000 0.575 137 R N -1.034 119.345 120.500 -0.201 0.000 2.692 137 R HA 0.678 5.392 4.340 0.624 0.000 0.269 137 R C -1.429 174.790 176.300 -0.135 0.000 1.030 137 R CA -1.027 54.917 56.100 -0.260 0.000 0.882 137 R CB 0.518 30.734 30.300 -0.139 0.000 1.250 137 R HN 0.267 nan 8.270 nan 0.000 0.465 138 F N 1.191 121.053 119.950 -0.146 0.000 2.397 138 F HA 0.392 5.293 4.527 0.622 0.000 0.331 138 F C 1.077 176.817 175.800 -0.101 0.000 1.090 138 F CA -1.115 56.738 58.000 -0.245 0.000 1.065 138 F CB 1.733 40.575 39.000 -0.264 0.000 1.184 138 F HN 0.741 nan 8.300 nan 0.000 0.499 139 S N 1.034 116.806 115.700 0.119 0.000 2.580 139 S HA 0.040 4.884 4.470 0.624 0.000 0.261 139 S C 1.005 175.694 174.600 0.148 0.000 1.366 139 S CA -0.428 57.832 58.200 0.100 0.000 0.996 139 S CB 0.532 63.772 63.200 0.067 0.000 0.902 139 S HN 0.688 nan 8.310 nan 0.000 0.566 140 E N 1.285 121.559 120.200 0.124 0.000 2.051 140 E HA -0.100 4.625 4.350 0.624 0.000 0.192 140 E C -0.727 175.919 176.600 0.077 0.000 0.991 140 E CA 1.385 57.900 56.400 0.191 0.000 0.799 140 E CB -1.411 28.424 29.700 0.224 0.000 0.748 140 E HN 0.591 nan 8.360 nan 0.000 0.449 141 P HA -0.170 nan 4.420 nan 0.000 0.218 141 P C 1.042 178.276 177.300 -0.110 0.000 1.148 141 P CA 1.318 64.327 63.100 -0.151 0.000 0.822 141 P CB -0.039 31.575 31.700 -0.143 0.000 0.784 142 H N -0.692 118.287 119.070 -0.151 0.000 2.363 142 H HA 0.030 4.959 4.556 0.622 0.000 0.301 142 H C 1.910 177.142 175.328 -0.160 0.000 1.074 142 H CA 1.225 57.118 56.048 -0.259 0.000 1.354 142 H CB -0.162 29.463 29.762 -0.229 0.000 1.397 142 H HN -0.026 nan 8.280 nan 0.000 0.516 143 A N 1.151 124.161 122.820 0.317 0.000 1.933 143 A HA -0.174 4.521 4.320 0.624 0.000 0.218 143 A C 2.353 180.182 177.584 0.408 0.000 1.175 143 A CA 1.526 53.841 52.037 0.464 0.000 0.628 143 A CB -0.585 18.684 19.000 0.449 0.000 0.814 143 A HN 0.520 nan 8.150 nan 0.000 0.444 144 R N -1.620 118.972 120.500 0.153 0.000 2.115 144 R HA -0.102 4.612 4.340 0.624 0.000 0.226 144 R C 1.943 178.240 176.300 -0.004 0.000 1.100 144 R CA 1.516 57.527 56.100 -0.148 0.000 0.980 144 R CB -0.468 29.194 30.300 -1.063 0.000 0.875 144 R HN 0.456 nan 8.270 nan 0.000 0.445 145 F N 0.915 120.708 119.950 -0.261 0.000 2.095 145 F HA -0.254 4.666 4.527 0.654 0.000 0.298 145 F C 1.351 177.001 175.800 -0.249 0.000 1.104 145 F CA 1.587 59.366 58.000 -0.368 0.000 1.232 145 F CB -0.359 38.262 39.000 -0.632 0.000 0.987 145 F HN -0.016 nan 8.300 nan 0.000 0.475 146 Y N 0.379 120.655 120.300 -0.041 0.000 2.184 146 Y HA 0.037 4.949 4.550 0.604 0.000 0.290 146 Y C 2.672 178.554 175.900 -0.029 0.000 1.129 146 Y CA 0.655 58.683 58.100 -0.121 0.000 1.144 146 Y CB -1.630 36.901 38.460 0.118 0.000 0.995 146 Y HN 0.152 nan 8.280 nan 0.000 0.513 147 A N 0.354 123.378 122.820 0.340 0.000 1.917 147 A HA -0.207 4.488 4.320 0.624 0.000 0.219 147 A C 2.501 180.316 177.584 0.384 0.000 1.182 147 A CA 2.212 54.500 52.037 0.418 0.000 0.633 147 A CB -1.257 18.146 19.000 0.671 0.000 0.819 147 A HN 0.405 nan 8.150 nan 0.000 0.448 148 A N -0.860 122.149 122.820 0.314 0.000 1.933 148 A HA -0.216 4.478 4.320 0.624 0.000 0.218 148 A C 2.096 179.800 177.584 0.200 0.000 1.175 148 A CA 1.720 53.908 52.037 0.251 0.000 0.628 148 A CB -0.530 18.398 19.000 -0.121 0.000 0.814 148 A HN 0.676 nan 8.150 nan 0.000 0.444 149 Q N -0.706 119.042 119.800 -0.088 0.000 2.119 149 Q HA -0.072 4.642 4.340 0.624 0.000 0.201 149 Q C 1.852 177.856 176.000 0.007 0.000 0.972 149 Q CA 1.117 56.775 55.803 -0.242 0.000 0.847 149 Q CB -0.180 28.052 28.738 -0.844 0.000 0.903 149 Q HN 0.591 nan 8.270 nan 0.000 0.433 150 I N -0.093 120.454 120.570 -0.037 0.000 2.353 150 I HA -0.169 4.375 4.170 0.624 0.000 0.248 150 I C 2.199 178.208 176.117 -0.181 0.000 1.119 150 I CA 0.913 62.076 61.300 -0.229 0.000 1.417 150 I CB -0.984 36.829 38.000 -0.311 0.000 1.078 150 I HN 0.053 nan 8.210 nan 0.000 0.421 151 V N 1.133 121.121 119.914 0.123 0.000 2.343 151 V HA -0.247 4.247 4.120 0.624 0.000 0.247 151 V C 2.591 178.815 176.094 0.217 0.000 1.051 151 V CA 1.534 64.002 62.300 0.279 0.000 1.036 151 V CB -0.475 31.453 31.823 0.176 0.000 0.654 151 V HN 0.319 nan 8.190 nan 0.000 0.451 152 L N -0.638 120.724 121.223 0.232 0.000 2.109 152 L HA -0.129 4.585 4.340 0.624 0.000 0.207 152 L C 2.587 179.544 176.870 0.145 0.000 1.086 152 L CA 1.716 56.716 54.840 0.266 0.000 0.760 152 L CB -0.884 41.509 42.059 0.557 0.000 0.910 152 L HN 0.340 nan 8.230 nan 0.000 0.437 153 T N -0.389 114.280 114.554 0.191 0.000 2.777 153 T HA -0.110 4.615 4.350 0.624 0.000 0.266 153 T C 1.682 176.399 174.700 0.029 0.000 1.040 153 T CA 1.090 63.211 62.100 0.036 0.000 1.141 153 T CB -0.183 68.787 68.868 0.170 0.000 0.868 153 T HN 0.062 nan 8.240 nan 0.000 0.444 154 F N 1.586 121.419 119.950 -0.195 0.000 2.234 154 F HA 0.081 4.994 4.527 0.643 0.000 0.299 154 F C 2.427 177.933 175.800 -0.491 0.000 1.087 154 F CA 0.235 57.889 58.000 -0.576 0.000 1.340 154 F CB -0.939 37.510 39.000 -0.918 0.000 1.031 154 F HN 0.298 nan 8.300 nan 0.000 0.500 155 E N -0.517 119.731 120.200 0.080 0.000 2.058 155 E HA -0.305 4.419 4.350 0.624 0.000 0.194 155 E C 2.312 178.895 176.600 -0.027 0.000 0.997 155 E CA 1.488 57.940 56.400 0.086 0.000 0.801 155 E CB -0.552 29.193 29.700 0.075 0.000 0.746 155 E HN 0.400 nan 8.360 nan 0.000 0.450 156 Y N 1.095 121.232 120.300 -0.271 0.000 2.097 156 Y HA -0.244 4.698 4.550 0.654 0.000 0.282 156 Y C 1.968 177.714 175.900 -0.257 0.000 1.152 156 Y CA 2.038 59.922 58.100 -0.359 0.000 1.136 156 Y CB -0.324 37.581 38.460 -0.925 0.000 0.975 156 Y HN 0.041 nan 8.280 nan 0.000 0.498 157 L N -0.895 120.197 121.223 -0.218 0.000 1.994 157 L HA -0.266 4.448 4.340 0.624 0.000 0.208 157 L C 2.514 179.266 176.870 -0.196 0.000 1.071 157 L CA 1.515 56.217 54.840 -0.231 0.000 0.745 157 L CB -0.896 41.156 42.059 -0.011 0.000 0.892 157 L HN 0.295 nan 8.230 nan 0.000 0.431 158 H N -0.429 118.525 119.070 -0.193 0.000 2.456 158 H HA -0.107 4.830 4.556 0.634 0.000 0.296 158 H C 2.585 177.800 175.328 -0.188 0.000 1.079 158 H CA 1.312 57.256 56.048 -0.173 0.000 1.322 158 H CB -0.488 29.227 29.762 -0.078 0.000 1.388 158 H HN 0.408 nan 8.280 nan 0.000 0.538 159 S N 0.019 115.658 115.700 -0.101 0.000 2.453 159 S HA -0.059 4.785 4.470 0.624 0.000 0.231 159 S C 1.645 176.084 174.600 -0.268 0.000 1.005 159 S CA 0.510 58.618 58.200 -0.153 0.000 0.949 159 S CB -0.183 62.925 63.200 -0.153 0.000 0.774 159 S HN 0.090 nan 8.310 nan 0.000 0.510 160 L N 1.999 122.963 121.223 -0.431 0.000 2.611 160 L HA 0.291 5.005 4.340 0.624 0.000 0.229 160 L C 0.157 176.740 176.870 -0.478 0.000 1.137 160 L CA 0.433 54.908 54.840 -0.608 0.000 0.901 160 L CB -1.223 40.181 42.059 -1.091 0.000 1.098 160 L HN 0.273 nan 8.230 nan 0.000 0.456 161 D N -0.705 119.518 120.400 -0.296 0.000 3.041 161 D HA -0.221 4.793 4.640 0.624 0.000 0.220 161 D C 0.110 176.284 176.300 -0.209 0.000 1.157 161 D CA 0.515 54.380 54.000 -0.226 0.000 0.876 161 D CB -1.414 39.259 40.800 -0.212 0.000 1.107 161 D HN 0.265 nan 8.370 nan 0.000 0.422 162 L N 0.853 121.961 121.223 -0.192 0.000 2.295 162 L HA 0.520 5.234 4.340 0.624 0.000 0.285 162 L C 0.883 177.760 176.870 0.012 0.000 1.035 162 L CA -0.651 54.135 54.840 -0.091 0.000 0.806 162 L CB 1.446 43.447 42.059 -0.096 0.000 1.214 162 L HN -0.112 nan 8.230 nan 0.000 0.426 163 I N 1.733 122.305 120.570 0.004 0.000 2.460 163 I HA 0.141 4.686 4.170 0.624 0.000 0.298 163 I C 0.025 176.190 176.117 0.080 0.000 0.989 163 I CA -0.496 60.798 61.300 -0.009 0.000 1.173 163 I CB 1.933 39.892 38.000 -0.069 0.000 1.338 163 I HN 0.614 nan 8.210 nan 0.000 0.456 164 Y N 4.994 125.244 120.300 -0.083 0.000 2.353 164 Y HA 0.151 5.097 4.550 0.660 0.000 0.294 164 Y C 1.422 177.330 175.900 0.014 0.000 1.135 164 Y CA 0.681 58.765 58.100 -0.027 0.000 1.176 164 Y CB 0.318 38.755 38.460 -0.039 0.000 1.124 164 Y HN 0.555 nan 8.280 nan 0.000 0.537 165 R N -0.243 120.130 120.500 -0.211 0.000 3.954 165 R HA -0.222 4.492 4.340 0.624 0.000 0.422 165 R C -0.655 175.504 176.300 -0.235 0.000 1.091 165 R CA 1.168 57.156 56.100 -0.187 0.000 1.168 165 R CB -2.090 28.140 30.300 -0.118 0.000 1.752 165 R HN 0.395 nan 8.270 nan 0.000 0.547 166 D N 0.256 120.368 120.400 -0.481 0.000 2.940 166 D HA 0.163 5.178 4.640 0.624 0.000 0.366 166 D C -0.844 175.483 176.300 0.045 0.000 1.446 166 D CA -0.419 53.448 54.000 -0.222 0.000 0.780 166 D CB 0.372 41.047 40.800 -0.208 0.000 1.206 166 D HN 0.059 nan 8.370 nan 0.000 0.454 167 L N 2.126 123.528 121.223 0.298 0.000 2.455 167 L HA 0.336 5.050 4.340 0.624 0.000 0.272 167 L C -0.144 176.618 176.870 -0.181 0.000 1.174 167 L CA 0.813 55.857 54.840 0.341 0.000 0.869 167 L CB -0.015 42.354 42.059 0.517 0.000 1.130 167 L HN 0.211 nan 8.230 nan 0.000 0.474 168 K N 2.510 122.773 120.400 -0.229 0.000 2.703 168 K HA 0.319 5.014 4.320 0.624 0.000 0.285 168 K C -2.881 173.664 176.600 -0.092 0.000 1.014 168 K CA -1.273 54.697 56.287 -0.528 0.000 0.858 168 K CB 0.489 32.611 32.500 -0.630 0.000 1.467 168 K HN 0.072 nan 8.250 nan 0.000 0.383 169 P HA -0.164 nan 4.420 nan 0.000 0.218 169 P C 0.367 177.774 177.300 0.179 0.000 1.148 169 P CA 1.403 64.599 63.100 0.160 0.000 0.822 169 P CB 0.143 31.998 31.700 0.259 0.000 0.784 170 E N -0.881 119.396 120.200 0.127 0.000 2.209 170 E HA -0.156 4.568 4.350 0.624 0.000 0.196 170 E C 1.178 177.818 176.600 0.067 0.000 0.993 170 E CA 0.957 57.383 56.400 0.044 0.000 0.819 170 E CB -0.641 28.983 29.700 -0.127 0.000 0.745 170 E HN 0.270 nan 8.360 nan 0.000 0.477 171 N N -0.312 118.426 118.700 0.063 0.000 2.230 171 N HA 0.108 5.223 4.740 0.624 0.000 0.202 171 N C -0.658 174.908 175.510 0.094 0.000 1.119 171 N CA 0.191 53.293 53.050 0.086 0.000 0.851 171 N CB 0.578 39.132 38.487 0.112 0.000 0.990 171 N HN 0.108 nan 8.380 nan 0.000 0.497 172 L N 1.521 122.799 121.223 0.091 0.000 2.295 172 L HA 0.434 5.148 4.340 0.624 0.000 0.281 172 L C -0.211 176.715 176.870 0.095 0.000 1.018 172 L CA -0.487 54.394 54.840 0.070 0.000 0.841 172 L CB 1.238 43.309 42.059 0.021 0.000 1.218 172 L HN -0.209 nan 8.230 nan 0.000 0.424 173 L N 3.997 125.291 121.223 0.117 0.000 2.395 173 L HA 0.367 5.082 4.340 0.624 0.000 0.269 173 L C -0.057 176.864 176.870 0.084 0.000 1.133 173 L CA -0.537 54.380 54.840 0.129 0.000 0.812 173 L CB 1.163 43.318 42.059 0.159 0.000 1.125 173 L HN 0.390 nan 8.230 nan 0.000 0.452 174 I N 1.900 122.505 120.570 0.058 0.000 2.321 174 I HA 0.180 4.724 4.170 0.624 0.000 0.291 174 I C -0.014 176.111 176.117 0.013 0.000 0.998 174 I CA -0.740 60.567 61.300 0.013 0.000 1.227 174 I CB 0.838 38.789 38.000 -0.081 0.000 1.368 174 I HN 0.559 nan 8.210 nan 0.000 0.466 175 D N 5.647 126.082 120.400 0.058 0.000 2.447 175 D HA 0.043 5.058 4.640 0.624 0.000 0.265 175 D C 0.587 176.896 176.300 0.015 0.000 1.250 175 D CA -0.303 53.731 54.000 0.056 0.000 1.046 175 D CB 0.773 41.634 40.800 0.101 0.000 1.095 175 D HN 0.197 nan 8.370 nan 0.000 0.555 176 Q N -1.179 118.638 119.800 0.028 0.000 2.436 176 Q HA -0.014 4.701 4.340 0.624 0.000 0.209 176 Q C 1.259 177.253 176.000 -0.009 0.000 0.965 176 Q CA 0.964 56.772 55.803 0.009 0.000 0.910 176 Q CB -0.109 28.660 28.738 0.051 0.000 0.980 176 Q HN 0.574 nan 8.270 nan 0.000 0.491 177 Q N -1.545 118.282 119.800 0.045 0.000 2.360 177 Q HA 0.192 4.906 4.340 0.624 0.000 0.202 177 Q C 0.528 176.613 176.000 0.142 0.000 0.915 177 Q CA 0.382 56.246 55.803 0.101 0.000 0.943 177 Q CB 0.647 29.483 28.738 0.163 0.000 1.064 177 Q HN 0.434 nan 8.270 nan 0.000 0.511 178 G N 0.597 109.417 108.800 0.034 0.000 2.148 178 G HA2 -0.294 4.040 3.960 0.624 0.000 0.254 178 G HA3 -0.294 4.040 3.960 0.624 0.000 0.254 178 G C -0.319 174.672 174.900 0.152 0.000 0.981 178 G CA 0.048 45.121 45.100 -0.046 0.000 0.670 178 G HN 0.284 nan 8.290 nan 0.000 0.528 179 Y N -0.433 119.965 120.300 0.163 0.000 2.432 179 Y HA 0.693 5.574 4.550 0.550 0.000 0.322 179 Y C 1.350 177.301 175.900 0.084 0.000 1.246 179 Y CA -0.993 57.194 58.100 0.144 0.000 1.268 179 Y CB 0.769 39.300 38.460 0.118 0.000 1.276 179 Y HN 0.128 nan 8.280 nan 0.000 0.499 180 I N 2.653 123.303 120.570 0.134 0.000 2.532 180 I HA 0.206 4.751 4.170 0.624 0.000 0.292 180 I C -0.392 175.849 176.117 0.206 0.000 1.014 180 I CA -0.515 60.840 61.300 0.092 0.000 1.340 180 I CB 0.579 38.565 38.000 -0.023 0.000 1.422 180 I HN 0.334 nan 8.210 nan 0.000 0.528 181 K N 5.139 125.644 120.400 0.174 0.000 2.376 181 K HA 0.441 5.136 4.320 0.624 0.000 0.257 181 K C -1.156 175.547 176.600 0.172 0.000 0.939 181 K CA -0.764 55.646 56.287 0.206 0.000 0.809 181 K CB 2.356 34.971 32.500 0.192 0.000 1.121 181 K HN 0.256 nan 8.250 nan 0.000 0.425 182 V N 2.090 122.113 119.914 0.181 0.000 2.508 182 V HA 0.136 4.630 4.120 0.624 0.000 0.281 182 V C 0.939 177.177 176.094 0.240 0.000 1.041 182 V CA 0.132 62.487 62.300 0.091 0.000 1.016 182 V CB 0.968 32.745 31.823 -0.076 0.000 0.984 182 V HN 0.960 nan 8.190 nan 0.000 0.478 183 A N 3.508 126.439 122.820 0.185 0.000 2.603 183 A HA 0.393 5.087 4.320 0.624 0.000 0.277 183 A C 0.193 177.940 177.584 0.272 0.000 1.158 183 A CA -0.032 52.177 52.037 0.287 0.000 0.962 183 A CB 0.104 19.234 19.000 0.216 0.000 1.189 183 A HN 0.716 nan 8.150 nan 0.000 0.552 184 D N -1.223 119.249 120.400 0.120 0.000 2.890 184 D HA 0.441 5.456 4.640 0.624 0.000 0.233 184 D C -1.227 175.023 176.300 -0.082 0.000 1.306 184 D CA -0.290 53.783 54.000 0.122 0.000 0.929 184 D CB 0.861 41.682 40.800 0.036 0.000 1.512 184 D HN 0.003 nan 8.370 nan 0.000 0.568 185 F N 1.441 121.492 119.950 0.168 0.000 2.708 185 F HA 0.313 5.194 4.527 0.590 0.000 0.300 185 F C 2.080 177.902 175.800 0.037 0.000 1.118 185 F CA -0.460 57.643 58.000 0.172 0.000 1.307 185 F CB 1.015 40.152 39.000 0.228 0.000 0.986 185 F HN 0.516 nan 8.300 nan 0.000 0.522 186 G N -0.171 108.617 108.800 -0.020 0.000 2.479 186 G HA2 -0.251 4.084 3.960 0.624 0.000 0.220 186 G HA3 -0.251 4.084 3.960 0.624 0.000 0.220 186 G C 1.111 175.812 174.900 -0.331 0.000 1.115 186 G CA 0.944 45.933 45.100 -0.185 0.000 0.757 186 G HN 0.300 nan 8.290 nan 0.000 0.560 187 F N 0.788 120.704 119.950 -0.055 0.000 2.682 187 F HA 0.585 5.485 4.527 0.622 0.000 0.308 187 F C 1.441 177.168 175.800 -0.121 0.000 1.093 187 F CA -1.265 56.609 58.000 -0.210 0.000 1.244 187 F CB -0.088 38.762 39.000 -0.250 0.000 1.052 187 F HN 0.144 nan 8.300 nan 0.000 0.573 188 A N 1.429 124.344 122.820 0.158 0.000 2.445 188 A HA 0.424 5.118 4.320 0.624 0.000 0.242 188 A C 0.299 178.022 177.584 0.233 0.000 1.075 188 A CA 0.080 52.255 52.037 0.229 0.000 0.777 188 A CB 0.240 19.512 19.000 0.454 0.000 1.013 188 A HN 0.302 nan 8.150 nan 0.000 0.493 189 K N 1.201 121.712 120.400 0.185 0.000 2.543 189 K HA 0.368 5.062 4.320 0.624 0.000 0.255 189 K C -0.889 175.768 176.600 0.095 0.000 0.934 189 K CA -0.580 55.812 56.287 0.174 0.000 0.810 189 K CB 1.492 34.080 32.500 0.147 0.000 1.315 189 K HN 0.741 nan 8.250 nan 0.000 0.433 190 R N 3.427 123.984 120.500 0.096 0.000 2.220 190 R HA 0.307 5.021 4.340 0.624 0.000 0.340 190 R C -1.173 175.116 176.300 -0.019 0.000 1.076 190 R CA -0.324 55.743 56.100 -0.055 0.000 0.920 190 R CB 0.403 30.539 30.300 -0.274 0.000 1.062 190 R HN 0.330 nan 8.270 nan 0.000 0.469 191 V N 2.981 122.854 119.914 -0.069 0.000 2.686 191 V HA 0.391 4.885 4.120 0.624 0.000 0.306 191 V C -0.524 175.504 176.094 -0.109 0.000 1.065 191 V CA -1.152 61.103 62.300 -0.075 0.000 0.894 191 V CB 1.883 33.636 31.823 -0.118 0.000 1.004 191 V HN 0.619 nan 8.190 nan 0.000 0.424 192 K N 2.905 123.253 120.400 -0.085 0.000 2.211 192 K HA 0.711 5.405 4.320 0.624 0.000 0.275 192 K C 0.704 177.243 176.600 -0.101 0.000 1.024 192 K CA 0.641 56.873 56.287 -0.091 0.000 0.887 192 K CB 1.460 33.923 32.500 -0.062 0.000 1.084 192 K HN 1.332 nan 8.250 nan 0.000 0.463 193 G N 2.496 111.221 108.800 -0.126 0.000 2.527 193 G HA2 -0.268 4.067 3.960 0.624 0.000 0.227 193 G HA3 -0.268 4.067 3.960 0.624 0.000 0.227 193 G C -0.838 173.903 174.900 -0.265 0.000 1.291 193 G CA -0.757 44.251 45.100 -0.153 0.000 0.904 193 G HN 0.594 nan 8.290 nan 0.000 0.577 194 R N -0.555 119.718 120.500 -0.377 0.000 2.549 194 R HA 0.766 5.480 4.340 0.624 0.000 0.267 194 R C 0.180 175.854 176.300 -1.043 0.000 1.045 194 R CA 0.124 55.806 56.100 -0.696 0.000 1.115 194 R CB 1.563 31.368 30.300 -0.824 0.000 1.121 194 R HN 0.754 nan 8.270 nan 0.000 0.543 195 T N -0.559 113.196 114.554 -1.331 0.000 2.816 195 T HA 0.531 5.255 4.350 0.624 0.000 0.299 195 T C -1.483 172.408 174.700 -1.348 0.000 1.230 195 T CA -0.672 60.715 62.100 -1.189 0.000 1.007 195 T CB 0.979 69.491 68.868 -0.594 0.000 1.289 195 T HN 0.498 nan 8.240 nan 0.000 0.508 199 C N 1.465 120.597 119.300 -0.280 0.000 3.311 199 C HA 1.032 5.866 4.460 0.624 0.000 0.325 199 C C 0.335 175.005 174.990 -0.534 0.000 1.352 199 C CA 0.248 58.904 59.018 -0.603 0.000 1.308 199 C CB 1.129 28.158 27.740 -1.186 0.000 1.619 199 C HN 1.757 nan 8.230 nan 0.000 0.469 200 G N 0.710 109.178 108.800 -0.553 0.000 2.318 200 G HA2 0.432 4.767 3.960 0.624 0.000 0.367 200 G HA3 0.432 4.767 3.960 0.624 0.000 0.367 200 G C -0.892 173.988 174.900 -0.034 0.000 1.260 200 G CA -0.054 44.921 45.100 -0.209 0.000 1.055 200 G HN 1.452 nan 8.290 nan 0.000 0.484 201 T N 2.212 116.806 114.554 0.066 0.000 2.829 201 T HA 0.607 5.331 4.350 0.624 0.000 0.280 201 T C -1.510 173.325 174.700 0.225 0.000 0.999 201 T CA -0.667 61.514 62.100 0.135 0.000 0.983 201 T CB 2.418 71.359 68.868 0.123 0.000 0.968 201 T HN 0.269 nan 8.240 nan 0.000 0.446 202 P HA -0.136 nan 4.420 nan 0.000 0.216 202 P C 1.143 178.636 177.300 0.322 0.000 1.157 202 P CA 1.140 64.436 63.100 0.327 0.000 0.880 202 P CB 0.270 32.102 31.700 0.220 0.000 0.791 203 E N -2.387 118.005 120.200 0.320 0.000 2.204 203 E HA -0.161 4.564 4.350 0.624 0.000 0.195 203 E C 1.223 177.950 176.600 0.212 0.000 0.990 203 E CA 1.081 57.653 56.400 0.286 0.000 0.821 203 E CB -0.620 29.264 29.700 0.306 0.000 0.750 203 E HN 0.452 nan 8.360 nan 0.000 0.477 204 Y N -0.500 119.956 120.300 0.259 0.000 2.458 204 Y HA 0.239 5.166 4.550 0.628 0.000 0.256 204 Y C 0.284 176.345 175.900 0.268 0.000 1.159 204 Y CA -0.258 58.021 58.100 0.299 0.000 1.261 204 Y CB 0.430 39.032 38.460 0.236 0.000 1.119 204 Y HN -0.106 nan 8.280 nan 0.000 0.524 205 L N 1.057 122.400 121.223 0.200 0.000 2.410 205 L HA 0.297 5.011 4.340 0.624 0.000 0.273 205 L C 0.711 177.355 176.870 -0.378 0.000 1.152 205 L CA -0.677 54.113 54.840 -0.084 0.000 0.855 205 L CB 0.484 42.439 42.059 -0.173 0.000 1.129 205 L HN 0.089 nan 8.230 nan 0.000 0.463 206 A N 6.126 128.562 122.820 -0.640 0.000 2.445 206 A HA 0.276 4.970 4.320 0.624 0.000 0.242 206 A C -1.458 175.579 177.584 -0.911 0.000 1.075 206 A CA -1.080 50.221 52.037 -1.226 0.000 0.777 206 A CB -0.017 18.515 19.000 -0.779 0.000 1.013 206 A HN 0.611 nan 8.150 nan 0.000 0.493 207 P HA -0.218 nan 4.420 nan 0.000 0.217 207 P C 1.246 178.299 177.300 -0.411 0.000 1.148 207 P CA 1.704 64.442 63.100 -0.604 0.000 0.828 207 P CB 0.042 31.426 31.700 -0.528 0.000 0.783 208 E N 0.169 120.140 120.200 -0.382 0.000 2.204 208 E HA -0.135 4.589 4.350 0.624 0.000 0.194 208 E C 1.976 178.425 176.600 -0.252 0.000 0.989 208 E CA 1.061 57.319 56.400 -0.237 0.000 0.824 208 E CB -1.144 28.467 29.700 -0.148 0.000 0.756 208 E HN 0.291 nan 8.360 nan 0.000 0.477 209 I N 1.058 121.372 120.570 -0.427 0.000 2.233 209 I HA -0.204 4.340 4.170 0.624 0.000 0.243 209 I C 2.682 178.595 176.117 -0.339 0.000 1.093 209 I CA 0.879 61.905 61.300 -0.458 0.000 1.380 209 I CB -0.296 37.312 38.000 -0.654 0.000 1.067 209 I HN -0.028 nan 8.210 nan 0.000 0.413 210 I N 0.674 120.999 120.570 -0.407 0.000 2.315 210 I HA -0.281 4.263 4.170 0.624 0.000 0.251 210 I C 1.820 177.776 176.117 -0.269 0.000 1.125 210 I CA 1.531 62.572 61.300 -0.431 0.000 1.392 210 I CB -0.175 37.537 38.000 -0.480 0.000 1.065 210 I HN 0.219 nan 8.210 nan 0.000 0.424 211 L N -0.366 120.735 121.223 -0.203 0.000 2.653 211 L HA 0.172 4.887 4.340 0.624 0.000 0.231 211 L C 0.790 177.624 176.870 -0.060 0.000 1.153 211 L CA -0.119 54.649 54.840 -0.120 0.000 0.933 211 L CB -0.089 41.904 42.059 -0.109 0.000 1.175 211 L HN 0.072 nan 8.230 nan 0.000 0.473 212 S N 0.237 115.908 115.700 -0.048 0.000 3.631 212 S HA -0.204 4.640 4.470 0.624 0.000 0.366 212 S C 1.290 175.953 174.600 0.105 0.000 0.993 212 S CA 0.784 59.007 58.200 0.038 0.000 1.167 212 S CB -0.857 62.357 63.200 0.024 0.000 0.909 212 S HN 0.506 nan 8.310 nan 0.000 0.478 213 K N 0.353 120.816 120.400 0.105 0.000 2.354 213 K HA 0.338 5.033 4.320 0.624 0.000 0.194 213 K C 0.835 177.529 176.600 0.156 0.000 1.045 213 K CA 0.652 57.001 56.287 0.105 0.000 1.026 213 K CB 0.680 33.196 32.500 0.027 0.000 0.866 213 K HN 0.750 nan 8.250 nan 0.000 0.530 214 G N 1.621 110.517 108.800 0.160 0.000 3.436 214 G HA2 -0.206 4.128 3.960 0.624 0.000 0.685 214 G HA3 -0.206 4.128 3.960 0.624 0.000 0.685 214 G C -0.931 173.838 174.900 -0.219 0.000 1.039 214 G CA -0.270 44.687 45.100 -0.238 0.000 0.879 214 G HN 0.249 nan 8.290 nan 0.000 0.478 215 Y N 0.568 120.607 120.300 -0.435 0.000 2.669 215 Y HA 0.872 5.796 4.550 0.622 0.000 0.335 215 Y C -0.115 175.598 175.900 -0.311 0.000 1.116 215 Y CA -1.060 56.864 58.100 -0.293 0.000 1.081 215 Y CB 1.050 39.372 38.460 -0.230 0.000 1.297 215 Y HN 0.931 nan 8.280 nan 0.000 0.484 216 N N -1.258 117.426 118.700 -0.027 0.000 3.439 216 N HA 0.293 5.407 4.740 0.624 0.000 0.343 216 N C -0.024 175.447 175.510 -0.066 0.000 1.597 216 N CA -0.929 52.048 53.050 -0.122 0.000 0.733 216 N CB 0.461 38.860 38.487 -0.146 0.000 1.973 216 N HN 0.516 nan 8.380 nan 0.000 0.646 217 K N -0.574 119.700 120.400 -0.211 0.000 2.286 217 K HA -0.092 4.603 4.320 0.624 0.000 0.203 217 K C 1.492 177.939 176.600 -0.254 0.000 1.045 217 K CA 1.380 57.405 56.287 -0.436 0.000 0.935 217 K CB -0.779 31.219 32.500 -0.837 0.000 0.737 217 K HN 0.606 nan 8.250 nan 0.000 0.460 218 A N 1.878 124.696 122.820 -0.003 0.000 2.067 218 A HA -0.089 4.605 4.320 0.624 0.000 0.219 218 A C 2.422 180.125 177.584 0.199 0.000 1.158 218 A CA 1.367 53.536 52.037 0.220 0.000 0.661 218 A CB -0.688 18.439 19.000 0.212 0.000 0.801 218 A HN 0.220 nan 8.150 nan 0.000 0.452 219 V N -2.327 117.621 119.914 0.057 0.000 2.626 219 V HA -0.172 4.323 4.120 0.624 0.000 0.252 219 V C 1.662 177.815 176.094 0.098 0.000 1.067 219 V CA 2.264 64.584 62.300 0.033 0.000 1.081 219 V CB -0.743 30.978 31.823 -0.168 0.000 0.686 219 V HN 0.341 nan 8.190 nan 0.000 0.468 220 D N 0.156 120.511 120.400 -0.075 0.000 2.117 220 D HA -0.130 4.885 4.640 0.624 0.000 0.197 220 D C 1.805 178.154 176.300 0.083 0.000 0.987 220 D CA 1.866 55.725 54.000 -0.234 0.000 0.829 220 D CB -0.339 39.923 40.800 -0.897 0.000 0.961 220 D HN 0.738 nan 8.370 nan 0.000 0.460 221 W N 0.375 121.880 121.300 0.342 0.000 2.388 221 W HA -0.084 4.950 4.660 0.623 0.000 0.294 221 W C 2.379 179.123 176.519 0.374 0.000 1.212 221 W CA -0.228 57.356 57.345 0.398 0.000 1.271 221 W CB -0.437 29.219 29.460 0.327 0.000 1.126 221 W HN 0.071 nan 8.180 nan 0.000 0.535 222 W N 1.560 123.095 121.300 0.390 0.000 2.358 222 W HA -0.229 4.804 4.660 0.622 0.000 0.303 222 W C 2.022 178.711 176.519 0.282 0.000 1.208 222 W CA 2.512 60.021 57.345 0.272 0.000 1.274 222 W CB -0.928 28.628 29.460 0.160 0.000 1.138 222 W HN -0.084 nan 8.180 nan 0.000 0.515 223 A N 0.995 124.178 122.820 0.604 0.000 1.933 223 A HA -0.205 4.489 4.320 0.624 0.000 0.218 223 A C 1.999 179.894 177.584 0.519 0.000 1.175 223 A CA 1.716 54.111 52.037 0.596 0.000 0.628 223 A CB -1.203 18.147 19.000 0.583 0.000 0.814 223 A HN 0.332 nan 8.150 nan 0.000 0.444 224 L N 0.284 121.825 121.223 0.531 0.000 2.081 224 L HA -0.102 4.612 4.340 0.624 0.000 0.212 224 L C 2.333 179.381 176.870 0.296 0.000 1.080 224 L CA 2.335 57.447 54.840 0.453 0.000 0.754 224 L CB -0.961 41.453 42.059 0.591 0.000 0.893 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 G N -1.473 107.437 108.800 0.182 0.000 2.408 225 G HA2 -0.165 4.169 3.960 0.624 0.000 0.217 225 G HA3 -0.165 4.169 3.960 0.624 0.000 0.217 225 G C 1.498 176.379 174.900 -0.032 0.000 1.150 225 G CA 0.939 46.043 45.100 0.007 0.000 0.776 225 G HN 0.345 nan 8.290 nan 0.000 0.542 226 V N 0.583 120.454 119.914 -0.072 0.000 2.358 226 V HA -0.101 4.394 4.120 0.624 0.000 0.246 226 V C 2.637 178.749 176.094 0.030 0.000 1.047 226 V CA 1.554 63.743 62.300 -0.186 0.000 1.035 226 V CB -0.387 31.156 31.823 -0.468 0.000 0.658 226 V HN 0.360 nan 8.190 nan 0.000 0.452 227 L N -0.026 121.379 121.223 0.303 0.000 2.017 227 L HA -0.123 4.592 4.340 0.624 0.000 0.208 227 L C 2.206 179.232 176.870 0.260 0.000 1.073 227 L CA 1.905 56.996 54.840 0.418 0.000 0.745 227 L CB -0.432 41.883 42.059 0.427 0.000 0.894 227 L HN 0.195 nan 8.230 nan 0.000 0.432 228 I N -1.522 119.164 120.570 0.193 0.000 2.163 228 I HA -0.359 4.186 4.170 0.624 0.000 0.243 228 I C 2.398 178.526 176.117 0.019 0.000 1.085 228 I CA 1.777 63.127 61.300 0.083 0.000 1.347 228 I CB -0.524 37.441 38.000 -0.058 0.000 1.044 228 I HN 0.369 nan 8.210 nan 0.000 0.408 229 Y N 1.573 121.833 120.300 -0.068 0.000 2.145 229 Y HA -0.298 4.624 4.550 0.621 0.000 0.286 229 Y C 2.556 178.467 175.900 0.018 0.000 1.145 229 Y CA 1.999 60.106 58.100 0.012 0.000 1.148 229 Y CB -0.402 38.066 38.460 0.014 0.000 0.981 229 Y HN 0.165 nan 8.280 nan 0.000 0.507 230 E N -0.463 119.938 120.200 0.335 0.000 2.118 230 E HA -0.243 4.481 4.350 0.624 0.000 0.195 230 E C 2.170 178.784 176.600 0.023 0.000 0.992 230 E CA 1.631 58.147 56.400 0.193 0.000 0.804 230 E CB -0.184 29.642 29.700 0.211 0.000 0.741 230 E HN 0.548 nan 8.360 nan 0.000 0.458 231 M N -0.460 119.164 119.600 0.041 0.000 2.132 231 M HA -0.097 4.757 4.480 0.624 0.000 0.263 231 M C 2.321 178.574 176.300 -0.077 0.000 1.065 231 M CA 1.389 56.658 55.300 -0.051 0.000 1.122 231 M CB 0.039 32.780 32.600 0.236 0.000 1.365 231 M HN 0.151 nan 8.290 nan 0.000 0.411 232 A N -0.358 122.431 122.820 -0.052 0.000 2.030 232 A HA 0.269 4.964 4.320 0.624 0.000 0.215 232 A C 2.196 179.859 177.584 0.132 0.000 1.164 232 A CA 1.215 53.212 52.037 -0.067 0.000 0.697 232 A CB -0.431 18.289 19.000 -0.466 0.000 0.827 232 A HN 0.440 nan 8.150 nan 0.000 0.457 233 A N -1.930 120.900 122.820 0.017 0.000 2.030 233 A HA 0.410 5.104 4.320 0.624 0.000 0.215 233 A C 2.002 179.376 177.584 -0.349 0.000 1.164 233 A CA 1.369 53.257 52.037 -0.248 0.000 0.697 233 A CB -0.618 17.813 19.000 -0.948 0.000 0.827 233 A HN 1.732 nan 8.150 nan 0.000 0.457 234 G N -2.219 106.424 108.800 -0.261 0.000 2.199 234 G HA2 -0.303 4.031 3.960 0.624 0.000 0.254 234 G HA3 -0.303 4.031 3.960 0.624 0.000 0.254 234 G C 0.137 174.981 174.900 -0.093 0.000 0.982 234 G CA 0.867 45.847 45.100 -0.200 0.000 0.632 234 G HN 1.468 nan 8.290 nan 0.000 0.529 235 Y N -1.504 118.820 120.300 0.040 0.000 2.609 235 Y HA 0.833 5.758 4.550 0.626 0.000 0.342 235 Y C -2.876 173.145 175.900 0.201 0.000 1.058 235 Y CA -3.368 54.746 58.100 0.024 0.000 1.055 235 Y CB 0.554 38.956 38.460 -0.096 0.000 1.292 235 Y HN 0.049 nan 8.280 nan 0.000 0.476 236 P HA 0.202 nan 4.420 nan 0.000 0.277 236 P C -2.146 175.113 177.300 -0.067 0.000 1.240 236 P CA -1.849 61.330 63.100 0.133 0.000 0.798 236 P CB 0.950 32.729 31.700 0.131 0.000 0.979 237 P HA -0.071 nan 4.420 nan 0.000 0.220 237 P C -0.411 176.184 177.300 -1.174 0.000 1.148 237 P CA 1.502 63.623 63.100 -1.633 0.000 0.803 237 P CB 0.043 30.496 31.700 -2.078 0.000 0.782 238 F N 0.998 120.840 119.950 -0.181 0.000 2.553 238 F HA 0.442 5.342 4.527 0.622 0.000 0.335 238 F C -0.093 175.731 175.800 0.040 0.000 1.148 238 F CA -1.334 56.601 58.000 -0.109 0.000 0.963 238 F CB 1.037 40.004 39.000 -0.056 0.000 1.217 238 F HN -0.206 nan 8.300 nan 0.000 0.441 239 F N 1.081 121.077 119.950 0.077 0.000 2.613 239 F HA 1.015 5.917 4.527 0.624 0.000 0.310 239 F C -0.920 174.887 175.800 0.011 0.000 1.085 239 F CA -1.482 56.546 58.000 0.047 0.000 0.945 239 F CB 1.428 40.450 39.000 0.036 0.000 1.298 239 F HN 0.656 nan 8.300 nan 0.000 0.455 240 A N 1.786 124.758 122.820 0.252 0.000 2.493 240 A HA 0.477 5.171 4.320 0.624 0.000 0.300 240 A C -0.523 177.146 177.584 0.141 0.000 1.152 240 A CA -0.505 51.608 52.037 0.126 0.000 0.643 240 A CB 0.555 19.545 19.000 -0.015 0.000 1.316 240 A HN 0.716 nan 8.150 nan 0.000 0.469 241 D N -0.360 120.085 120.400 0.075 0.000 2.277 241 D HA 0.110 5.125 4.640 0.624 0.000 0.208 241 D C -0.012 176.298 176.300 0.016 0.000 0.962 241 D CA 1.461 55.492 54.000 0.051 0.000 0.865 241 D CB 0.411 41.232 40.800 0.034 0.000 0.939 241 D HN 0.372 nan 8.370 nan 0.000 0.510 242 Q N -1.359 118.430 119.800 -0.017 0.000 2.372 242 Q HA 0.262 4.977 4.340 0.624 0.000 0.273 242 Q C -1.962 173.951 176.000 -0.144 0.000 1.078 242 Q CA -1.694 54.073 55.803 -0.059 0.000 0.806 242 Q CB 2.887 31.592 28.738 -0.056 0.000 1.332 242 Q HN -0.247 nan 8.270 nan 0.000 0.435 243 P HA -0.217 nan 4.420 nan 0.000 0.216 243 P C 1.035 177.822 177.300 -0.854 0.000 1.157 243 P CA 1.236 64.038 63.100 -0.496 0.000 0.880 243 P CB 0.157 31.640 31.700 -0.361 0.000 0.791 244 I N -0.705 119.580 120.570 -0.475 0.000 2.226 244 I HA -0.315 4.229 4.170 0.624 0.000 0.245 244 I C 2.056 178.038 176.117 -0.226 0.000 1.100 244 I CA 1.673 62.786 61.300 -0.311 0.000 1.374 244 I CB -0.293 37.661 38.000 -0.076 0.000 1.057 244 I HN -0.065 nan 8.210 nan 0.000 0.413 245 Q N 0.561 120.254 119.800 -0.179 0.000 2.170 245 Q HA -0.179 4.535 4.340 0.624 0.000 0.203 245 Q C 2.196 178.127 176.000 -0.116 0.000 0.976 245 Q CA 1.821 57.556 55.803 -0.114 0.000 0.858 245 Q CB -0.185 28.503 28.738 -0.083 0.000 0.907 245 Q HN 0.601 nan 8.270 nan 0.000 0.433 246 I N -0.357 120.105 120.570 -0.181 0.000 2.252 246 I HA -0.263 4.282 4.170 0.624 0.000 0.245 246 I C 1.704 177.794 176.117 -0.045 0.000 1.102 246 I CA 1.000 62.239 61.300 -0.101 0.000 1.385 246 I CB -0.327 37.617 38.000 -0.092 0.000 1.064 246 I HN 0.173 nan 8.210 nan 0.000 0.414 247 Y N 1.360 121.620 120.300 -0.067 0.000 2.181 247 Y HA -0.210 4.713 4.550 0.623 0.000 0.288 247 Y C 2.527 178.347 175.900 -0.133 0.000 1.146 247 Y CA 0.735 58.765 58.100 -0.116 0.000 1.164 247 Y CB -1.218 37.187 38.460 -0.092 0.000 0.982 247 Y HN 0.244 nan 8.280 nan 0.000 0.515 248 E N 0.291 120.518 120.200 0.043 0.000 2.085 248 E HA -0.215 4.509 4.350 0.624 0.000 0.194 248 E C 2.104 178.678 176.600 -0.044 0.000 0.994 248 E CA 1.571 57.966 56.400 -0.009 0.000 0.801 248 E CB -0.148 29.543 29.700 -0.017 0.000 0.743 248 E HN 0.454 nan 8.360 nan 0.000 0.453 249 K N 0.348 120.718 120.400 -0.050 0.000 2.025 249 K HA -0.099 4.595 4.320 0.624 0.000 0.207 249 K C 2.199 178.682 176.600 -0.195 0.000 1.049 249 K CA 1.001 57.271 56.287 -0.028 0.000 0.933 249 K CB -0.140 32.409 32.500 0.081 0.000 0.714 249 K HN 0.112 nan 8.250 nan 0.000 0.438 250 I N 1.206 121.503 120.570 -0.455 0.000 2.208 250 I HA -0.282 4.262 4.170 0.624 0.000 0.245 250 I C 2.359 178.268 176.117 -0.347 0.000 1.097 250 I CA 1.320 62.176 61.300 -0.741 0.000 1.363 250 I CB -0.424 37.253 38.000 -0.539 0.000 1.051 250 I HN 0.046 nan 8.210 nan 0.000 0.413 251 V N -1.780 118.008 119.914 -0.210 0.000 2.719 251 V HA -0.129 4.365 4.120 0.624 0.000 0.252 251 V C 2.549 178.598 176.094 -0.074 0.000 1.065 251 V CA 1.429 63.643 62.300 -0.144 0.000 1.086 251 V CB -0.856 30.897 31.823 -0.117 0.000 0.700 251 V HN 0.527 nan 8.190 nan 0.000 0.467 252 S N 1.518 117.186 115.700 -0.053 0.000 2.387 252 S HA -0.015 4.830 4.470 0.624 0.000 0.230 252 S C 2.051 176.662 174.600 0.017 0.000 1.035 252 S CA 2.204 60.396 58.200 -0.012 0.000 1.014 252 S CB -0.980 62.220 63.200 -0.001 0.000 0.836 252 S HN 2.050 nan 8.310 nan 0.000 0.466 253 G N 0.658 109.485 108.800 0.046 0.000 2.175 253 G HA2 -0.220 4.114 3.960 0.624 0.000 0.244 253 G HA3 -0.220 4.114 3.960 0.624 0.000 0.244 253 G C -0.067 174.898 174.900 0.109 0.000 0.982 253 G CA 0.265 45.421 45.100 0.093 0.000 0.641 253 G HN 0.684 nan 8.290 nan 0.000 0.527 254 K N 0.091 120.550 120.400 0.097 0.000 2.118 254 K HA 0.714 5.409 4.320 0.624 0.000 0.267 254 K C -0.382 176.272 176.600 0.090 0.000 0.991 254 K CA -0.574 55.752 56.287 0.065 0.000 0.916 254 K CB 2.671 35.185 32.500 0.023 0.000 1.041 254 K HN 0.156 nan 8.250 nan 0.000 0.455 255 V N 2.147 122.020 119.914 -0.069 0.000 2.932 255 V HA 0.397 4.891 4.120 0.624 0.000 0.307 255 V C -1.018 174.774 176.094 -0.504 0.000 1.147 255 V CA -1.153 60.948 62.300 -0.331 0.000 0.951 255 V CB 2.143 33.683 31.823 -0.472 0.000 1.031 255 V HN 0.795 nan 8.190 nan 0.000 0.426 256 R N 2.880 123.038 120.500 -0.570 0.000 2.534 256 R HA 0.767 5.481 4.340 0.624 0.000 0.301 256 R C -1.747 174.234 176.300 -0.532 0.000 0.961 256 R CA -0.509 55.314 56.100 -0.461 0.000 0.871 256 R CB 1.820 31.989 30.300 -0.218 0.000 1.170 256 R HN 0.473 nan 8.270 nan 0.000 0.446 257 F N 1.608 121.472 119.950 -0.145 0.000 2.425 257 F HA 0.426 5.326 4.527 0.622 0.000 0.331 257 F C -1.646 173.811 175.800 -0.572 0.000 1.085 257 F CA -2.785 54.948 58.000 -0.444 0.000 1.028 257 F CB 0.560 39.336 39.000 -0.374 0.000 1.177 257 F HN 0.271 nan 8.300 nan 0.000 0.487 258 P HA -0.011 nan 4.420 nan 0.000 0.267 258 P C 0.602 177.643 177.300 -0.432 0.000 1.201 258 P CA 0.202 62.914 63.100 -0.646 0.000 0.775 258 P CB 0.542 31.534 31.700 -1.179 0.000 0.854 259 S N 0.904 116.496 115.700 -0.181 0.000 2.447 259 S HA -0.219 4.625 4.470 0.624 0.000 0.233 259 S C 1.516 176.115 174.600 -0.001 0.000 1.006 259 S CA 1.353 59.517 58.200 -0.059 0.000 0.957 259 S CB -1.285 61.918 63.200 0.005 0.000 0.773 259 S HN 0.722 nan 8.310 nan 0.000 0.507 260 H N -0.737 118.342 119.070 0.016 0.000 2.547 260 H HA 0.339 5.268 4.556 0.623 0.000 0.272 260 H C -0.091 175.356 175.328 0.199 0.000 0.989 260 H CA -0.291 55.807 56.048 0.084 0.000 1.214 260 H CB -0.554 29.255 29.762 0.078 0.000 1.389 260 H HN 0.269 nan 8.280 nan 0.000 0.577 261 F N 2.987 122.744 119.950 -0.323 0.000 2.543 261 F HA 0.114 5.017 4.527 0.627 0.000 0.375 261 F C 1.006 176.717 175.800 -0.148 0.000 1.075 261 F CA -0.896 56.949 58.000 -0.258 0.000 1.225 261 F CB 0.285 39.060 39.000 -0.374 0.000 1.099 261 F HN 0.298 nan 8.300 nan 0.000 0.561 262 S N 1.435 117.163 115.700 0.046 0.000 2.566 262 S HA 0.028 4.872 4.470 0.624 0.000 0.280 262 S C 1.338 175.915 174.600 -0.038 0.000 1.343 262 S CA -0.138 58.076 58.200 0.024 0.000 1.036 262 S CB 0.787 64.029 63.200 0.069 0.000 0.866 262 S HN 0.720 nan 8.310 nan 0.000 0.526 263 S N 1.390 117.075 115.700 -0.025 0.000 2.382 263 S HA -0.173 4.672 4.470 0.624 0.000 0.228 263 S C 1.141 175.700 174.600 -0.068 0.000 1.027 263 S CA 1.290 59.455 58.200 -0.058 0.000 0.991 263 S CB -0.798 62.385 63.200 -0.029 0.000 0.823 263 S HN 0.794 nan 8.310 nan 0.000 0.469 264 D N 1.413 121.812 120.400 -0.002 0.000 2.144 264 D HA -0.038 4.977 4.640 0.624 0.000 0.199 264 D C 1.874 178.160 176.300 -0.023 0.000 0.984 264 D CA 0.936 54.984 54.000 0.080 0.000 0.834 264 D CB -0.495 40.424 40.800 0.198 0.000 0.955 264 D HN 0.376 nan 8.370 nan 0.000 0.465 265 L N 1.481 122.545 121.223 -0.264 0.000 1.994 265 L HA -0.142 4.572 4.340 0.624 0.000 0.208 265 L C 1.971 178.475 176.870 -0.610 0.000 1.071 265 L CA 1.803 56.186 54.840 -0.761 0.000 0.745 265 L CB -0.496 41.024 42.059 -0.899 0.000 0.892 265 L HN -0.156 nan 8.230 nan 0.000 0.431 266 K N -0.506 119.578 120.400 -0.527 0.000 2.059 266 K HA -0.286 4.408 4.320 0.624 0.000 0.212 266 K C 1.916 178.189 176.600 -0.545 0.000 1.050 266 K CA 2.160 57.965 56.287 -0.803 0.000 0.927 266 K CB -0.457 31.605 32.500 -0.729 0.000 0.714 266 K HN 0.529 nan 8.250 nan 0.000 0.447 267 D N 0.687 120.913 120.400 -0.290 0.000 2.178 267 D HA -0.116 4.898 4.640 0.624 0.000 0.202 267 D C 1.900 178.057 176.300 -0.240 0.000 0.974 267 D CA 0.453 54.359 54.000 -0.157 0.000 0.841 267 D CB 0.095 40.906 40.800 0.018 0.000 0.953 267 D HN 0.064 nan 8.370 nan 0.000 0.478 268 L N 0.166 121.179 121.223 -0.349 0.000 2.012 268 L HA -0.165 4.550 4.340 0.624 0.000 0.210 268 L C 2.233 178.843 176.870 -0.435 0.000 1.073 268 L CA 1.216 55.680 54.840 -0.626 0.000 0.748 268 L CB -0.272 41.413 42.059 -0.623 0.000 0.891 268 L HN 0.277 nan 8.230 nan 0.000 0.431 269 L N -0.911 120.097 121.223 -0.358 0.000 2.109 269 L HA -0.188 4.526 4.340 0.624 0.000 0.207 269 L C 2.721 179.548 176.870 -0.071 0.000 1.086 269 L CA 0.906 55.644 54.840 -0.170 0.000 0.760 269 L CB -0.443 41.614 42.059 -0.004 0.000 0.910 269 L HN 0.237 nan 8.230 nan 0.000 0.437 270 R N 0.167 120.620 120.500 -0.078 0.000 2.152 270 R HA -0.138 4.577 4.340 0.624 0.000 0.232 270 R C 1.765 177.994 176.300 -0.117 0.000 1.117 270 R CA 1.558 57.653 56.100 -0.008 0.000 0.981 270 R CB -0.312 29.988 30.300 0.000 0.000 0.870 270 R HN 0.500 nan 8.270 nan 0.000 0.451 271 N N -0.227 118.290 118.700 -0.305 0.000 2.416 271 N HA -0.002 5.113 4.740 0.624 0.000 0.177 271 N C 1.414 176.781 175.510 -0.238 0.000 1.036 271 N CA 0.410 53.174 53.050 -0.477 0.000 0.901 271 N CB 0.246 37.911 38.487 -1.371 0.000 0.976 271 N HN 0.104 nan 8.380 nan 0.000 0.444 272 L N 0.028 121.158 121.223 -0.155 0.000 2.168 272 L HA 0.110 4.825 4.340 0.624 0.000 0.203 272 L C 0.579 177.408 176.870 -0.069 0.000 1.078 272 L CA 0.530 55.374 54.840 0.008 0.000 0.780 272 L CB -0.010 42.065 42.059 0.026 0.000 0.939 272 L HN 0.108 nan 8.230 nan 0.000 0.451 273 L N 1.148 122.216 121.223 -0.258 0.000 2.873 273 L HA 0.132 4.846 4.340 0.624 0.000 0.236 273 L C 0.012 176.853 176.870 -0.047 0.000 1.375 273 L CA -0.246 54.216 54.840 -0.630 0.000 1.239 273 L CB -0.449 41.210 42.059 -0.666 0.000 1.603 273 L HN 0.147 nan 8.230 nan 0.000 0.430 274 Q N -0.110 119.822 119.800 0.220 0.000 2.331 274 Q HA 0.192 4.906 4.340 0.624 0.000 0.257 274 Q C 0.611 176.866 176.000 0.424 0.000 0.957 274 Q CA -0.129 55.837 55.803 0.271 0.000 0.923 274 Q CB 1.795 30.637 28.738 0.173 0.000 1.212 274 Q HN 0.194 nan 8.270 nan 0.000 0.443 275 V N 2.655 122.780 119.914 0.351 0.000 2.490 275 V HA -0.130 4.364 4.120 0.624 0.000 0.250 275 V C 0.649 176.811 176.094 0.113 0.000 1.061 275 V CA 1.655 64.073 62.300 0.196 0.000 1.064 275 V CB -0.377 31.509 31.823 0.105 0.000 0.670 275 V HN 0.795 nan 8.190 nan 0.000 0.461 276 D N 0.254 120.727 120.400 0.121 0.000 2.344 276 D HA 0.092 5.106 4.640 0.624 0.000 0.253 276 D C 1.006 177.370 176.300 0.107 0.000 1.255 276 D CA 0.223 54.278 54.000 0.091 0.000 0.894 276 D CB 0.966 41.815 40.800 0.083 0.000 1.067 276 D HN 0.179 nan 8.370 nan 0.000 0.492 277 L N 2.854 124.128 121.223 0.085 0.000 2.265 277 L HA -0.165 4.550 4.340 0.624 0.000 0.215 277 L C 2.449 179.374 176.870 0.093 0.000 1.117 277 L CA 1.379 56.276 54.840 0.094 0.000 0.782 277 L CB -0.248 41.848 42.059 0.061 0.000 0.914 277 L HN 0.482 nan 8.230 nan 0.000 0.441 278 T N -3.721 110.880 114.554 0.078 0.000 3.088 278 T HA -0.075 4.649 4.350 0.624 0.000 0.259 278 T C 1.678 176.433 174.700 0.092 0.000 1.122 278 T CA 0.613 62.756 62.100 0.072 0.000 1.095 278 T CB 0.119 69.019 68.868 0.054 0.000 0.930 278 T HN 0.148 nan 8.240 nan 0.000 0.508 279 K N 0.095 120.563 120.400 0.113 0.000 2.355 279 K HA 0.309 5.004 4.320 0.624 0.000 0.198 279 K C 0.898 177.615 176.600 0.196 0.000 1.039 279 K CA -0.313 56.057 56.287 0.140 0.000 1.075 279 K CB 0.452 33.020 32.500 0.113 0.000 0.870 279 K HN 0.217 nan 8.250 nan 0.000 0.540 280 R N 1.263 121.883 120.500 0.201 0.000 2.248 280 R HA 0.072 4.786 4.340 0.624 0.000 0.328 280 R C -0.773 175.711 176.300 0.306 0.000 1.067 280 R CA -0.458 55.791 56.100 0.250 0.000 0.924 280 R CB 0.135 30.599 30.300 0.272 0.000 1.013 280 R HN -0.201 nan 8.270 nan 0.000 0.454 281 F N 3.173 123.138 119.950 0.024 0.000 2.646 281 F HA 0.024 4.923 4.527 0.621 0.000 0.363 281 F C 1.857 177.519 175.800 -0.230 0.000 1.143 281 F CA 1.825 59.777 58.000 -0.080 0.000 1.356 281 F CB 0.420 39.369 39.000 -0.085 0.000 1.055 281 F HN 0.916 nan 8.300 nan 0.000 0.606 282 G N 2.165 110.732 108.800 -0.388 0.000 2.320 282 G HA2 -0.424 3.910 3.960 0.624 0.000 0.242 282 G HA3 -0.424 3.910 3.960 0.624 0.000 0.242 282 G C 1.278 176.064 174.900 -0.189 0.000 1.033 282 G CA 0.631 45.235 45.100 -0.826 0.000 0.620 282 G HN 0.635 nan 8.290 nan 0.000 0.517 283 N N 0.175 118.879 118.700 0.008 0.000 2.409 283 N HA 0.257 5.372 4.740 0.624 0.000 0.174 283 N C 1.501 177.030 175.510 0.032 0.000 1.037 283 N CA 0.448 53.555 53.050 0.095 0.000 0.898 283 N CB -0.092 38.481 38.487 0.143 0.000 1.010 283 N HN 0.607 nan 8.380 nan 0.000 0.445 284 L N 1.127 122.342 121.223 -0.012 0.000 2.475 284 L HA 0.092 4.806 4.340 0.624 0.000 0.212 284 L C 2.007 178.852 176.870 -0.041 0.000 1.204 284 L CA -0.430 54.397 54.840 -0.022 0.000 0.843 284 L CB 0.057 42.090 42.059 -0.042 0.000 1.360 284 L HN 0.115 nan 8.230 nan 0.000 0.527 285 K N 0.511 120.888 120.400 -0.038 0.000 2.103 285 K HA -0.172 4.523 4.320 0.624 0.000 0.207 285 K C 0.902 177.467 176.600 -0.059 0.000 1.048 285 K CA 2.066 58.331 56.287 -0.037 0.000 0.930 285 K CB -0.691 31.793 32.500 -0.027 0.000 0.716 285 K HN 0.614 nan 8.250 nan 0.000 0.444 286 N N 1.210 119.854 118.700 -0.093 0.000 2.370 286 N HA 0.114 5.228 4.740 0.624 0.000 0.198 286 N C 1.042 176.461 175.510 -0.152 0.000 1.156 286 N CA 0.464 53.443 53.050 -0.119 0.000 0.839 286 N CB 0.517 38.919 38.487 -0.141 0.000 0.989 286 N HN 0.437 nan 8.380 nan 0.000 0.468 287 G N 1.049 109.770 108.800 -0.132 0.000 2.698 287 G HA2 -0.432 3.902 3.960 0.624 0.000 0.346 287 G HA3 -0.432 3.902 3.960 0.624 0.000 0.346 287 G C 1.009 175.748 174.900 -0.267 0.000 1.287 287 G CA 0.838 45.857 45.100 -0.136 0.000 0.990 287 G HN 0.287 nan 8.290 nan 0.000 0.545 288 V N 1.551 121.327 119.914 -0.231 0.000 2.970 288 V HA -0.044 4.450 4.120 0.624 0.000 0.260 288 V C 2.345 178.219 176.094 -0.366 0.000 1.100 288 V CA 2.718 64.801 62.300 -0.363 0.000 1.122 288 V CB -0.750 30.968 31.823 -0.174 0.000 0.721 288 V HN 0.623 nan 8.190 nan 0.000 0.483 289 N N -0.063 118.466 118.700 -0.286 0.000 2.396 289 N HA -0.121 4.994 4.740 0.624 0.000 0.180 289 N C 1.192 176.549 175.510 -0.254 0.000 1.028 289 N CA 1.078 53.975 53.050 -0.255 0.000 0.893 289 N CB -0.080 38.297 38.487 -0.184 0.000 0.967 289 N HN 0.463 nan 8.380 nan 0.000 0.440 290 D N 0.796 120.973 120.400 -0.373 0.000 2.218 290 D HA -0.082 4.932 4.640 0.624 0.000 0.204 290 D C 1.728 177.781 176.300 -0.412 0.000 0.976 290 D CA 0.804 54.459 54.000 -0.574 0.000 0.853 290 D CB 0.097 40.236 40.800 -1.103 0.000 0.939 290 D HN 0.388 nan 8.370 nan 0.000 0.481 291 I N 0.547 120.958 120.570 -0.266 0.000 2.364 291 I HA -0.126 4.418 4.170 0.624 0.000 0.241 291 I C 2.232 178.445 176.117 0.160 0.000 1.082 291 I CA 0.491 61.819 61.300 0.047 0.000 1.401 291 I CB 0.012 37.943 38.000 -0.115 0.000 1.126 291 I HN -0.184 nan 8.210 nan 0.000 0.429 292 K N 0.875 121.171 120.400 -0.173 0.000 2.152 292 K HA -0.149 4.546 4.320 0.624 0.000 0.206 292 K C 1.184 177.906 176.600 0.203 0.000 1.048 292 K CA 1.190 57.335 56.287 -0.236 0.000 0.933 292 K CB -0.318 31.707 32.500 -0.791 0.000 0.721 292 K HN 0.317 nan 8.250 nan 0.000 0.447 293 N N 0.073 118.862 118.700 0.149 0.000 2.280 293 N HA -0.058 5.057 4.740 0.624 0.000 0.192 293 N C 0.343 176.019 175.510 0.277 0.000 1.109 293 N CA 0.165 53.326 53.050 0.186 0.000 0.855 293 N CB -0.021 38.505 38.487 0.066 0.000 0.974 293 N HN 0.269 nan 8.380 nan 0.000 0.482 294 H N 1.243 120.501 119.070 0.313 0.000 2.836 294 H HA 0.023 4.954 4.556 0.624 0.000 0.368 294 H C 0.624 176.150 175.328 0.329 0.000 1.164 294 H CA 0.599 56.861 56.048 0.356 0.000 1.425 294 H CB 1.278 31.331 29.762 0.485 0.000 1.414 294 H HN -0.193 nan 8.280 nan 0.000 0.614 295 K N 2.692 122.976 120.400 -0.193 0.000 2.025 295 K HA -0.144 4.550 4.320 0.624 0.000 0.207 295 K C 1.931 178.617 176.600 0.144 0.000 1.049 295 K CA 1.277 57.534 56.287 -0.051 0.000 0.933 295 K CB -0.516 31.870 32.500 -0.190 0.000 0.714 295 K HN 0.593 nan 8.250 nan 0.000 0.438 296 W N 0.293 121.667 121.300 0.122 0.000 2.308 296 W HA -0.206 4.824 4.660 0.617 0.000 0.301 296 W C 0.947 177.394 176.519 -0.121 0.000 1.220 296 W CA 1.546 58.875 57.345 -0.026 0.000 1.240 296 W CB -0.211 29.172 29.460 -0.128 0.000 1.142 296 W HN 0.014 nan 8.180 nan 0.000 0.521 297 F N -0.112 119.972 119.950 0.224 0.000 2.765 297 F HA 0.236 5.135 4.527 0.621 0.000 0.302 297 F C 2.196 177.977 175.800 -0.033 0.000 1.111 297 F CA 0.519 58.541 58.000 0.037 0.000 1.359 297 F CB -1.138 38.073 39.000 0.352 0.000 1.097 297 F HN -0.068 nan 8.300 nan 0.000 0.577 298 A N 0.069 122.966 122.820 0.128 0.000 1.986 298 A HA -0.250 4.444 4.320 0.624 0.000 0.220 298 A C 2.267 179.842 177.584 -0.016 0.000 1.171 298 A CA 2.394 54.471 52.037 0.067 0.000 0.640 298 A CB -1.289 17.728 19.000 0.028 0.000 0.811 298 A HN 0.391 nan 8.150 nan 0.000 0.451 299 T N -2.724 111.775 114.554 -0.091 0.000 3.085 299 T HA 0.056 4.780 4.350 0.624 0.000 0.263 299 T C 0.751 175.342 174.700 -0.181 0.000 1.127 299 T CA 0.970 62.990 62.100 -0.134 0.000 1.103 299 T CB -0.610 68.153 68.868 -0.175 0.000 0.921 299 T HN 0.291 nan 8.240 nan 0.000 0.510 300 T N 3.552 117.960 114.554 -0.243 0.000 2.761 300 T HA 0.267 4.991 4.350 0.624 0.000 0.296 300 T C -0.495 173.889 174.700 -0.525 0.000 0.934 300 T CA -0.457 61.359 62.100 -0.473 0.000 1.091 300 T CB 0.902 69.294 68.868 -0.793 0.000 0.896 300 T HN 0.187 nan 8.240 nan 0.000 0.515 301 D N 2.052 122.225 120.400 -0.379 0.000 2.396 301 D HA 0.220 5.234 4.640 0.624 0.000 0.225 301 D C 0.145 176.319 176.300 -0.210 0.000 1.121 301 D CA -0.819 53.046 54.000 -0.224 0.000 0.853 301 D CB 0.459 41.206 40.800 -0.089 0.000 1.043 301 D HN 0.582 nan 8.370 nan 0.000 0.500 302 W N 3.133 124.441 121.300 0.014 0.000 2.418 302 W HA 0.037 5.060 4.660 0.605 0.000 0.292 302 W C 2.063 178.616 176.519 0.057 0.000 1.213 302 W CA -0.001 57.355 57.345 0.018 0.000 1.283 302 W CB -0.197 29.249 29.460 -0.024 0.000 1.119 302 W HN 0.440 nan 8.180 nan 0.000 0.542 303 I N 0.154 120.864 120.570 0.235 0.000 2.315 303 I HA -0.248 4.296 4.170 0.624 0.000 0.248 303 I C 2.548 178.764 176.117 0.165 0.000 1.117 303 I CA 1.265 62.665 61.300 0.167 0.000 1.404 303 I CB -0.762 37.296 38.000 0.096 0.000 1.071 303 I HN -0.035 nan 8.210 nan 0.000 0.419 304 A N 0.997 123.883 122.820 0.110 0.000 1.969 304 A HA -0.126 4.568 4.320 0.624 0.000 0.218 304 A C 2.235 179.899 177.584 0.134 0.000 1.169 304 A CA 1.115 53.204 52.037 0.088 0.000 0.635 304 A CB -0.432 18.595 19.000 0.045 0.000 0.810 304 A HN 0.261 nan 8.150 nan 0.000 0.445 305 I N -1.421 119.244 120.570 0.159 0.000 2.163 305 I HA -0.220 4.325 4.170 0.624 0.000 0.240 305 I C 2.408 178.744 176.117 0.365 0.000 1.081 305 I CA 1.623 63.070 61.300 0.245 0.000 1.353 305 I CB -1.573 36.507 38.000 0.134 0.000 1.054 305 I HN 0.579 nan 8.210 nan 0.000 0.407 306 Y N 2.155 122.585 120.300 0.217 0.000 2.151 306 Y HA -0.289 4.641 4.550 0.633 0.000 0.284 306 Y C 2.597 178.424 175.900 -0.121 0.000 1.166 306 Y CA 1.938 60.066 58.100 0.048 0.000 1.163 306 Y CB -0.336 38.076 38.460 -0.081 0.000 0.974 306 Y HN 0.283 nan 8.280 nan 0.000 0.511 307 Q N 0.007 119.742 119.800 -0.109 0.000 2.389 307 Q HA 0.034 4.748 4.340 0.624 0.000 0.204 307 Q C -0.039 175.799 176.000 -0.270 0.000 0.944 307 Q CA 0.732 56.400 55.803 -0.226 0.000 0.908 307 Q CB 0.183 28.902 28.738 -0.030 0.000 1.002 307 Q HN 0.439 nan 8.270 nan 0.000 0.493 308 R N -0.422 119.935 120.500 -0.239 0.000 3.305 308 R HA -0.185 4.529 4.340 0.624 0.000 0.268 308 R C 0.174 176.426 176.300 -0.080 0.000 1.087 308 R CA 0.595 56.449 56.100 -0.409 0.000 0.725 308 R CB -1.763 28.096 30.300 -0.734 0.000 1.233 308 R HN 0.178 nan 8.270 nan 0.000 0.416 309 K N -0.068 120.362 120.400 0.050 0.000 2.276 309 K HA 0.131 4.826 4.320 0.624 0.000 0.198 309 K C 0.762 177.428 176.600 0.110 0.000 1.052 309 K CA 0.443 56.764 56.287 0.056 0.000 0.984 309 K CB 0.606 33.123 32.500 0.028 0.000 0.836 309 K HN -0.014 nan 8.250 nan 0.000 0.490 310 V N 3.331 123.365 119.914 0.199 0.000 2.673 310 V HA -0.069 4.425 4.120 0.624 0.000 0.303 310 V C 0.507 176.667 176.094 0.111 0.000 1.046 310 V CA 0.008 62.401 62.300 0.155 0.000 1.126 310 V CB 0.716 32.660 31.823 0.202 0.000 0.934 310 V HN 0.267 nan 8.190 nan 0.000 0.487 311 E N 3.636 123.787 120.200 -0.081 0.000 2.324 311 E HA 0.409 5.133 4.350 0.624 0.000 0.271 311 E C 0.072 176.376 176.600 -0.492 0.000 1.028 311 E CA -0.487 55.800 56.400 -0.188 0.000 0.890 311 E CB 0.968 30.560 29.700 -0.180 0.000 1.004 311 E HN 0.841 nan 8.360 nan 0.000 0.431 312 A N 5.808 128.307 122.820 -0.534 0.000 2.407 312 A HA 0.235 4.930 4.320 0.624 0.000 0.248 312 A C -1.468 175.622 177.584 -0.823 0.000 1.082 312 A CA -1.143 50.291 52.037 -1.004 0.000 0.785 312 A CB 0.229 18.866 19.000 -0.605 0.000 1.020 312 A HN 0.718 nan 8.150 nan 0.000 0.489 313 P HA 0.004 nan 4.420 nan 0.000 0.223 313 P C -0.207 176.873 177.300 -0.367 0.000 1.151 313 P CA 1.143 63.774 63.100 -0.782 0.000 0.787 313 P CB -0.004 30.849 31.700 -1.411 0.000 0.788 314 F N -0.171 119.487 119.950 -0.486 0.000 2.622 314 F HA 0.516 5.417 4.527 0.622 0.000 0.318 314 F C -2.072 173.629 175.800 -0.165 0.000 1.135 314 F CA -1.539 56.323 58.000 -0.230 0.000 1.015 314 F CB 0.945 39.878 39.000 -0.111 0.000 1.275 314 F HN -0.369 nan 8.300 nan 0.000 0.457 315 I N 7.156 127.276 120.570 -0.750 0.000 2.439 315 I HA 0.388 4.932 4.170 0.624 0.000 0.285 315 I C -2.302 173.367 176.117 -0.747 0.000 1.021 315 I CA -1.983 58.908 61.300 -0.682 0.000 1.091 315 I CB 2.009 39.838 38.000 -0.285 0.000 1.242 315 I HN 0.438 nan 8.210 nan 0.000 0.439 316 P HA -0.015 nan 4.420 nan 0.000 0.267 316 P C -0.712 176.560 177.300 -0.047 0.000 1.200 316 P CA -0.393 62.523 63.100 -0.308 0.000 0.772 316 P CB 0.475 32.069 31.700 -0.175 0.000 0.855 317 K N 3.039 123.488 120.400 0.082 0.000 2.412 317 K HA 0.113 4.808 4.320 0.624 0.000 0.284 317 K C -0.951 175.726 176.600 0.129 0.000 1.046 317 K CA 0.015 56.368 56.287 0.111 0.000 0.999 317 K CB -0.783 31.787 32.500 0.116 0.000 0.941 317 K HN 0.304 nan 8.250 nan 0.000 0.474 318 F N 4.596 124.552 119.950 0.011 0.000 2.462 318 F HA 0.202 5.100 4.527 0.618 0.000 0.360 318 F C 0.199 176.021 175.800 0.035 0.000 1.134 318 F CA 0.035 58.047 58.000 0.020 0.000 1.148 318 F CB 0.583 39.589 39.000 0.009 0.000 1.147 318 F HN 0.620 nan 8.300 nan 0.000 0.550 319 K N 4.358 124.516 120.400 -0.402 0.000 2.514 319 K HA 0.483 5.177 4.320 0.624 0.000 0.207 319 K C -0.164 176.091 176.600 -0.575 0.000 1.035 319 K CA 0.225 56.301 56.287 -0.352 0.000 1.113 319 K CB 0.431 32.857 32.500 -0.123 0.000 0.846 319 K HN 0.903 nan 8.250 nan 0.000 0.491 320 G N 0.387 108.405 108.800 -1.303 0.000 2.428 320 G HA2 -0.111 4.223 3.960 0.624 0.000 0.681 320 G HA3 -0.111 4.223 3.960 0.624 0.000 0.681 320 G C -2.463 172.129 174.900 -0.513 0.000 1.340 320 G CA -0.918 43.653 45.100 -0.881 0.000 0.915 320 G HN -0.109 nan 8.290 nan 0.000 0.645 321 P HA 0.038 nan 4.420 nan 0.000 0.218 321 P C 1.365 178.569 177.300 -0.160 0.000 1.149 321 P CA 2.007 65.136 63.100 0.048 0.000 0.817 321 P CB 0.150 31.969 31.700 0.198 0.000 0.785 322 G N -0.467 108.054 108.800 -0.465 0.000 4.044 322 G HA2 0.099 4.433 3.960 0.624 0.000 0.297 322 G HA3 0.099 4.433 3.960 0.624 0.000 0.297 322 G C -0.660 174.103 174.900 -0.229 0.000 1.101 322 G CA -0.088 44.564 45.100 -0.747 0.000 0.884 322 G HN 0.142 nan 8.290 nan 0.000 0.538 323 D N 0.238 120.604 120.400 -0.056 0.000 2.302 323 D HA 0.372 5.386 4.640 0.624 0.000 0.248 323 D C 1.479 177.895 176.300 0.194 0.000 1.094 323 D CA 0.159 54.168 54.000 0.015 0.000 0.897 323 D CB 1.303 42.071 40.800 -0.053 0.000 1.200 323 D HN 0.044 nan 8.370 nan 0.000 0.429 324 T N -1.168 113.503 114.554 0.193 0.000 3.132 324 T HA 0.068 4.793 4.350 0.624 0.000 0.274 324 T C 1.446 176.350 174.700 0.340 0.000 1.011 324 T CA 0.149 62.459 62.100 0.349 0.000 0.899 324 T CB -0.253 68.743 68.868 0.214 0.000 1.089 324 T HN 0.268 nan 8.240 nan 0.000 0.543 325 S N 1.763 117.582 115.700 0.198 0.000 2.515 325 S HA -0.029 4.815 4.470 0.624 0.000 0.231 325 S C 1.535 176.187 174.600 0.087 0.000 0.987 325 S CA 0.222 58.497 58.200 0.125 0.000 0.936 325 S CB -0.564 62.678 63.200 0.069 0.000 0.766 325 S HN 0.413 nan 8.310 nan 0.000 0.528 326 N N 0.598 119.332 118.700 0.056 0.000 2.461 326 N HA 0.272 5.386 4.740 0.624 0.000 0.188 326 N C -0.753 174.505 175.510 -0.420 0.000 1.134 326 N CA 0.299 53.239 53.050 -0.183 0.000 0.878 326 N CB -0.048 38.293 38.487 -0.244 0.000 0.972 326 N HN 0.444 nan 8.380 nan 0.000 0.456 327 F N 0.352 120.383 119.950 0.135 0.000 2.575 327 F HA 0.338 5.233 4.527 0.614 0.000 0.330 327 F C 0.932 176.814 175.800 0.137 0.000 1.056 327 F CA -1.142 56.962 58.000 0.175 0.000 0.964 327 F CB 0.969 40.109 39.000 0.234 0.000 1.258 327 F HN -0.252 nan 8.300 nan 0.000 0.484 328 D N 0.148 120.744 120.400 0.327 0.000 2.398 328 D HA 0.134 5.149 4.640 0.624 0.000 0.247 328 D C -0.857 175.466 176.300 0.039 0.000 1.227 328 D CA -0.018 54.022 54.000 0.066 0.000 0.980 328 D CB 0.586 41.298 40.800 -0.146 0.000 1.106 328 D HN 0.351 nan 8.370 nan 0.000 0.493 329 D N -0.285 120.047 120.400 -0.113 0.000 2.210 329 D HA 0.306 5.321 4.640 0.624 0.000 0.249 329 D C -0.413 175.718 176.300 -0.282 0.000 1.062 329 D CA 0.090 54.057 54.000 -0.055 0.000 0.891 329 D CB 0.735 41.526 40.800 -0.015 0.000 1.186 329 D HN 0.226 nan 8.370 nan 0.000 0.432 330 Y N -0.260 120.069 120.300 0.048 0.000 2.633 330 Y HA 0.198 5.122 4.550 0.623 0.000 0.339 330 Y C 0.783 176.700 175.900 0.028 0.000 1.045 330 Y CA -1.075 57.046 58.100 0.035 0.000 1.098 330 Y CB 1.107 39.585 38.460 0.031 0.000 1.296 330 Y HN 0.071 nan 8.280 nan 0.000 0.494 331 E N 1.772 122.086 120.200 0.190 0.000 2.344 331 E HA 0.060 4.784 4.350 0.624 0.000 0.270 331 E C -0.836 175.826 176.600 0.104 0.000 1.021 331 E CA -0.149 56.318 56.400 0.112 0.000 0.887 331 E CB 0.728 30.479 29.700 0.085 0.000 0.997 331 E HN 0.430 nan 8.360 nan 0.000 0.429 332 E N 2.731 122.976 120.200 0.076 0.000 2.105 332 E HA 0.134 4.859 4.350 0.624 0.000 0.285 332 E C -0.285 176.342 176.600 0.045 0.000 1.055 332 E CA -0.051 56.384 56.400 0.059 0.000 0.843 332 E CB 0.659 30.390 29.700 0.053 0.000 1.067 332 E HN 0.341 nan 8.360 nan 0.000 0.398 333 E N 1.756 121.978 120.200 0.037 0.000 2.231 333 E HA 0.131 4.855 4.350 0.624 0.000 0.277 333 E C -0.192 176.426 176.600 0.029 0.000 0.999 333 E CA -0.734 55.683 56.400 0.029 0.000 0.827 333 E CB 1.251 30.962 29.700 0.019 0.000 1.101 333 E HN 0.202 nan 8.360 nan 0.000 0.393 334 E N 1.886 122.103 120.200 0.029 0.000 2.404 334 E HA 0.109 4.833 4.350 0.624 0.000 0.261 334 E C -0.610 176.011 176.600 0.035 0.000 1.074 334 E CA -0.070 56.350 56.400 0.033 0.000 0.917 334 E CB 0.541 30.260 29.700 0.031 0.000 0.965 334 E HN 0.356 nan 8.360 nan 0.000 0.433 335 I N 3.984 124.583 120.570 0.049 0.000 2.337 335 I HA 0.206 4.751 4.170 0.624 0.000 0.291 335 I C 0.658 176.809 176.117 0.057 0.000 1.046 335 I CA -0.364 60.974 61.300 0.063 0.000 1.324 335 I CB 0.576 38.641 38.000 0.109 0.000 1.409 335 I HN 0.250 nan 8.210 nan 0.000 0.494 336 R N 6.747 127.273 120.500 0.042 0.000 2.343 336 R HA 0.680 5.394 4.340 0.624 0.000 0.320 336 R C -1.528 174.796 176.300 0.041 0.000 0.956 336 R CA -0.428 55.694 56.100 0.037 0.000 0.836 336 R CB 1.460 31.774 30.300 0.022 0.000 1.151 336 R HN 0.436 nan 8.270 nan 0.000 0.450 340 N N 3.146 121.859 118.700 0.023 0.000 2.405 340 N HA 0.304 5.418 4.740 0.624 0.000 0.299 340 N C -0.950 174.574 175.510 0.024 0.000 1.075 340 N CA -0.396 52.667 53.050 0.022 0.000 0.884 340 N CB 2.296 40.794 38.487 0.018 0.000 1.194 340 N HN 0.278 nan 8.380 nan 0.000 0.491 341 E N 1.756 121.973 120.200 0.028 0.000 2.299 341 E HA 0.022 4.746 4.350 0.624 0.000 0.272 341 E C -0.601 176.017 176.600 0.030 0.000 1.043 341 E CA -0.178 56.240 56.400 0.031 0.000 0.895 341 E CB 0.485 30.208 29.700 0.038 0.000 1.011 341 E HN 0.174 nan 8.360 nan 0.000 0.432 342 K N 3.080 123.497 120.400 0.029 0.000 2.156 342 K HA 0.205 4.899 4.320 0.624 0.000 0.271 342 K C 0.049 176.693 176.600 0.075 0.000 0.995 342 K CA -0.538 55.771 56.287 0.036 0.000 0.890 342 K CB 1.290 33.799 32.500 0.016 0.000 1.073 342 K HN 0.737 nan 8.250 nan 0.000 0.454 343 C N 2.025 121.378 119.300 0.088 0.000 4.268 343 C HA -0.131 4.704 4.460 0.624 0.000 0.299 343 C C 1.924 177.016 174.990 0.169 0.000 1.429 343 C CA 0.556 59.659 59.018 0.141 0.000 2.018 343 C CB -2.458 25.465 27.740 0.306 0.000 1.277 343 C HN 1.116 nan 8.230 nan 0.000 0.767 344 G N 1.278 110.136 108.800 0.096 0.000 2.421 344 G HA2 -0.206 4.128 3.960 0.624 0.000 0.216 344 G HA3 -0.206 4.128 3.960 0.624 0.000 0.216 344 G C 1.530 176.471 174.900 0.067 0.000 1.171 344 G CA 1.239 46.394 45.100 0.093 0.000 0.775 344 G HN 0.668 nan 8.290 nan 0.000 0.543 345 K N 1.108 121.516 120.400 0.014 0.000 2.057 345 K HA -0.009 4.685 4.320 0.624 0.000 0.206 345 K C 2.091 178.639 176.600 -0.086 0.000 1.050 345 K CA 1.349 57.622 56.287 -0.023 0.000 0.935 345 K CB -0.732 31.748 32.500 -0.033 0.000 0.715 345 K HN 0.314 nan 8.250 nan 0.000 0.439 346 E N 0.256 120.348 120.200 -0.180 0.000 2.110 346 E HA -0.085 4.639 4.350 0.624 0.000 0.193 346 E C 0.928 177.163 176.600 -0.608 0.000 0.988 346 E CA 1.086 57.223 56.400 -0.439 0.000 0.804 346 E CB -0.201 29.112 29.700 -0.645 0.000 0.745 346 E HN 0.300 nan 8.360 nan 0.000 0.458 347 F N -0.211 119.735 119.950 -0.006 0.000 2.647 347 F HA 0.183 5.084 4.527 0.623 0.000 0.300 347 F C 1.671 177.509 175.800 0.064 0.000 1.106 347 F CA -0.129 57.883 58.000 0.021 0.000 1.313 347 F CB 0.044 39.018 39.000 -0.044 0.000 1.007 347 F HN -0.068 nan 8.300 nan 0.000 0.536 348 S N -0.017 115.760 115.700 0.129 0.000 2.400 348 S HA -0.281 4.564 4.470 0.624 0.000 0.232 348 S C 1.810 176.482 174.600 0.119 0.000 1.025 348 S CA 1.534 59.801 58.200 0.112 0.000 0.993 348 S CB -0.598 62.632 63.200 0.049 0.000 0.808 348 S HN 0.693 nan 8.310 nan 0.000 0.478 349 E N 0.052 120.315 120.200 0.104 0.000 2.427 349 E HA 0.034 4.759 4.350 0.624 0.000 0.196 349 E C 0.609 177.271 176.600 0.104 0.000 1.028 349 E CA -0.348 56.089 56.400 0.062 0.000 0.864 349 E CB -0.215 29.484 29.700 -0.002 0.000 0.813 349 E HN 0.529 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.993 119.950 0.071 0.000 2.286 350 F HA 0.000 4.901 4.527 0.623 0.000 0.279 350 F CA 0.000 58.040 58.000 0.066 0.000 1.383 350 F CB 0.000 39.058 39.000 0.097 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574