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 1svg_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR 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 0.000 176.596 176.600 -0.007 0.000 1.382 11 E CA 0.000 56.403 56.400 0.005 0.000 0.976 11 E CB 0.000 29.709 29.700 0.015 0.000 0.812 12 Q N 1.251 121.043 119.800 -0.013 0.000 2.096 12 Q HA -0.099 4.471 4.340 0.384 0.000 0.204 12 Q C 1.647 177.642 176.000 -0.009 0.000 0.982 12 Q CA 1.766 57.555 55.803 -0.024 0.000 0.850 12 Q CB -0.020 28.701 28.738 -0.029 0.000 0.901 12 Q HN 0.221 nan 8.270 nan 0.000 0.422 13 E N -0.390 119.810 120.200 -0.001 0.000 2.106 13 E HA -0.109 4.471 4.350 0.384 0.000 0.192 13 E C 2.007 178.619 176.600 0.021 0.000 0.984 13 E CA 1.064 57.470 56.400 0.009 0.000 0.806 13 E CB -0.328 29.377 29.700 0.009 0.000 0.750 13 E HN 0.297 nan 8.360 nan 0.000 0.458 14 S N 0.118 115.829 115.700 0.019 0.000 2.383 14 S HA -0.098 4.602 4.470 0.384 0.000 0.227 14 S C 2.131 176.760 174.600 0.048 0.000 1.026 14 S CA 1.109 59.326 58.200 0.029 0.000 0.981 14 S CB -0.070 63.137 63.200 0.012 0.000 0.818 14 S HN 0.054 nan 8.310 nan 0.000 0.472 15 V N 1.470 121.400 119.914 0.027 0.000 2.358 15 V HA -0.075 4.276 4.120 0.384 0.000 0.246 15 V C 2.665 178.827 176.094 0.114 0.000 1.047 15 V CA 1.908 64.240 62.300 0.054 0.000 1.035 15 V CB -0.654 31.168 31.823 -0.003 0.000 0.658 15 V HN 0.345 nan 8.190 nan 0.000 0.452 16 K N 0.252 120.688 120.400 0.060 0.000 2.103 16 K HA -0.202 4.349 4.320 0.384 0.000 0.207 16 K C 2.153 178.787 176.600 0.056 0.000 1.048 16 K CA 1.667 57.981 56.287 0.046 0.000 0.930 16 K CB -0.359 32.153 32.500 0.020 0.000 0.716 16 K HN 0.599 nan 8.250 nan 0.000 0.444 17 E N -1.005 119.238 120.200 0.071 0.000 2.047 17 E HA -0.181 4.399 4.350 0.384 0.000 0.191 17 E C 1.924 178.578 176.600 0.091 0.000 0.987 17 E CA 0.935 57.376 56.400 0.068 0.000 0.799 17 E CB -0.219 29.523 29.700 0.070 0.000 0.752 17 E HN 0.286 nan 8.360 nan 0.000 0.449 18 F N 1.596 121.548 119.950 0.003 0.000 2.126 18 F HA -0.201 4.551 4.527 0.376 0.000 0.299 18 F C 1.926 177.757 175.800 0.052 0.000 1.096 18 F CA 1.425 59.435 58.000 0.017 0.000 1.255 18 F CB -0.229 38.753 39.000 -0.030 0.000 0.997 18 F HN -0.001 nan 8.300 nan 0.000 0.479 19 L N 0.018 121.238 121.223 -0.005 0.000 2.046 19 L HA -0.190 4.381 4.340 0.384 0.000 0.208 19 L C 2.868 179.652 176.870 -0.143 0.000 1.077 19 L CA 1.174 55.953 54.840 -0.102 0.000 0.747 19 L CB -1.320 40.756 42.059 0.028 0.000 0.896 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 A N -0.297 122.476 122.820 -0.078 0.000 1.908 20 A HA -0.227 4.323 4.320 0.384 0.000 0.218 20 A C 2.406 179.947 177.584 -0.073 0.000 1.181 20 A CA 1.653 53.654 52.037 -0.061 0.000 0.627 20 A CB -0.391 18.594 19.000 -0.026 0.000 0.818 20 A HN 0.158 nan 8.150 nan 0.000 0.445 21 K N 0.122 120.461 120.400 -0.101 0.000 2.002 21 K HA -0.038 4.512 4.320 0.384 0.000 0.209 21 K C 2.221 178.752 176.600 -0.115 0.000 1.048 21 K CA 1.572 57.804 56.287 -0.092 0.000 0.930 21 K CB -0.833 31.613 32.500 -0.090 0.000 0.714 21 K HN 0.355 nan 8.250 nan 0.000 0.438 22 A N 1.327 123.997 122.820 -0.250 0.000 1.908 22 A HA -0.228 4.322 4.320 0.384 0.000 0.218 22 A C 2.225 179.796 177.584 -0.022 0.000 1.181 22 A CA 2.289 54.230 52.037 -0.161 0.000 0.627 22 A CB -0.496 18.341 19.000 -0.271 0.000 0.818 22 A HN 0.443 nan 8.150 nan 0.000 0.445 23 K N -0.235 120.120 120.400 -0.075 0.000 2.057 23 K HA -0.180 4.370 4.320 0.384 0.000 0.207 23 K C 1.958 178.608 176.600 0.083 0.000 1.049 23 K CA 1.685 57.961 56.287 -0.018 0.000 0.931 23 K CB -0.186 32.272 32.500 -0.071 0.000 0.714 23 K HN 0.627 nan 8.250 nan 0.000 0.440 24 E N 0.355 120.578 120.200 0.038 0.000 2.077 24 E HA -0.197 4.384 4.350 0.384 0.000 0.193 24 E C 1.659 178.300 176.600 0.069 0.000 0.989 24 E CA 1.413 57.842 56.400 0.048 0.000 0.800 24 E CB -0.070 29.643 29.700 0.022 0.000 0.746 24 E HN 0.401 nan 8.360 nan 0.000 0.452 25 D N 0.298 120.744 120.400 0.076 0.000 2.117 25 D HA -0.167 4.703 4.640 0.384 0.000 0.197 25 D C 1.694 178.072 176.300 0.131 0.000 0.987 25 D CA 0.807 54.862 54.000 0.091 0.000 0.829 25 D CB -0.407 40.452 40.800 0.098 0.000 0.961 25 D HN 0.135 nan 8.370 nan 0.000 0.460 26 F N 1.232 121.202 119.950 0.033 0.000 2.146 26 F HA -0.080 4.675 4.527 0.381 0.000 0.298 26 F C 2.072 177.930 175.800 0.097 0.000 1.096 26 F CA 0.994 59.026 58.000 0.053 0.000 1.275 26 F CB -0.247 38.741 39.000 -0.019 0.000 1.008 26 F HN -0.134 nan 8.300 nan 0.000 0.480 27 L N 0.428 121.676 121.223 0.042 0.000 2.083 27 L HA -0.204 4.366 4.340 0.384 0.000 0.209 27 L C 2.464 179.331 176.870 -0.005 0.000 1.083 27 L CA 1.317 56.162 54.840 0.008 0.000 0.752 27 L CB -0.692 41.430 42.059 0.105 0.000 0.899 27 L HN 0.084 nan 8.230 nan 0.000 0.433 28 K N 0.406 120.802 120.400 -0.006 0.000 2.032 28 K HA -0.196 4.355 4.320 0.384 0.000 0.209 28 K C 2.097 178.667 176.600 -0.050 0.000 1.048 28 K CA 1.453 57.732 56.287 -0.013 0.000 0.927 28 K CB -0.125 32.376 32.500 0.001 0.000 0.712 28 K HN 0.337 nan 8.250 nan 0.000 0.441 29 K N -0.004 120.346 120.400 -0.082 0.000 2.116 29 K HA -0.114 4.437 4.320 0.384 0.000 0.203 29 K C 1.910 178.415 176.600 -0.159 0.000 1.052 29 K CA 0.806 57.028 56.287 -0.107 0.000 0.952 29 K CB -0.131 32.318 32.500 -0.084 0.000 0.729 29 K HN 0.350 nan 8.250 nan 0.000 0.446 30 W N 2.692 123.708 121.300 -0.473 0.000 2.338 30 W HA -0.205 4.684 4.660 0.381 0.000 0.304 30 W C 1.051 177.428 176.519 -0.238 0.000 1.212 30 W CA 1.513 58.568 57.345 -0.483 0.000 1.264 30 W CB 0.209 29.212 29.460 -0.761 0.000 1.142 30 W HN 0.059 nan 8.180 nan 0.000 0.512 31 E N -0.333 119.774 120.200 -0.156 0.000 2.250 31 E HA -0.098 4.482 4.350 0.384 0.000 0.192 31 E C 0.141 176.635 176.600 -0.175 0.000 0.986 31 E CA 0.646 56.939 56.400 -0.178 0.000 0.849 31 E CB -0.472 29.213 29.700 -0.025 0.000 0.797 31 E HN 0.109 nan 8.360 nan 0.000 0.482 32 N N 1.243 119.857 118.700 -0.143 0.000 2.841 32 N HA 0.185 5.155 4.740 0.384 0.000 0.257 32 N C -2.868 172.568 175.510 -0.124 0.000 1.396 32 N CA -2.025 50.955 53.050 -0.117 0.000 0.823 32 N CB 0.904 39.350 38.487 -0.069 0.000 1.162 32 N HN -0.217 nan 8.380 nan 0.000 0.503 33 P HA 0.230 nan 4.420 nan 0.000 0.276 33 P C -0.667 176.568 177.300 -0.109 0.000 1.230 33 P CA -0.435 62.572 63.100 -0.156 0.000 0.776 33 P CB 0.803 32.376 31.700 -0.213 0.000 0.888 34 A N 3.252 126.018 122.820 -0.090 0.000 2.462 34 A HA 0.219 4.769 4.320 0.384 0.000 0.243 34 A C 0.047 177.592 177.584 -0.064 0.000 1.076 34 A CA 0.292 52.296 52.037 -0.055 0.000 0.773 34 A CB -0.273 18.705 19.000 -0.037 0.000 1.010 34 A HN 0.591 nan 8.150 nan 0.000 0.493 35 Q N 0.598 120.389 119.800 -0.015 0.000 2.372 35 Q HA 0.370 4.940 4.340 0.384 0.000 0.273 35 Q C -0.493 175.558 176.000 0.084 0.000 1.078 35 Q CA -0.716 55.095 55.803 0.013 0.000 0.806 35 Q CB 1.559 30.308 28.738 0.019 0.000 1.332 35 Q HN 0.935 nan 8.270 nan 0.000 0.435 36 N N 0.675 119.468 118.700 0.154 0.000 2.727 36 N HA -0.165 4.805 4.740 0.384 0.000 0.251 36 N C -0.287 175.332 175.510 0.181 0.000 1.040 36 N CA 1.266 54.442 53.050 0.211 0.000 0.712 36 N CB -0.904 37.680 38.487 0.162 0.000 0.912 36 N HN 0.688 nan 8.380 nan 0.000 0.545 37 T N -2.586 112.106 114.554 0.230 0.000 3.206 37 T HA 0.700 5.280 4.350 0.384 0.000 0.253 37 T C 0.561 175.372 174.700 0.186 0.000 1.042 37 T CA 0.412 62.647 62.100 0.225 0.000 0.931 37 T CB 0.274 69.312 68.868 0.285 0.000 1.029 37 T HN 0.712 nan 8.240 nan 0.000 0.564 38 A N 0.127 122.990 122.820 0.071 0.000 2.467 38 A HA 0.676 5.226 4.320 0.384 0.000 0.301 38 A C -1.727 175.513 177.584 -0.574 0.000 1.126 38 A CA -0.945 50.953 52.037 -0.231 0.000 0.632 38 A CB 0.912 19.779 19.000 -0.222 0.000 1.331 38 A HN 0.462 nan 8.150 nan 0.000 0.482 39 H N -0.150 118.379 119.070 -0.902 0.000 3.012 39 H HA 0.404 5.190 4.556 0.384 0.000 0.367 39 H C 0.010 174.844 175.328 -0.823 0.000 1.211 39 H CA -0.368 55.075 56.048 -1.008 0.000 1.139 39 H CB 1.927 31.414 29.762 -0.459 0.000 1.838 39 H HN 0.589 nan 8.280 nan 0.000 0.550 40 L N 1.934 122.603 121.223 -0.924 0.000 2.042 40 L HA -0.194 4.376 4.340 0.384 0.000 0.210 40 L C 1.005 177.909 176.870 0.056 0.000 1.076 40 L CA 2.571 57.258 54.840 -0.255 0.000 0.749 40 L CB -0.293 41.574 42.059 -0.320 0.000 0.893 40 L HN 0.693 nan 8.230 nan 0.000 0.432 41 D N -2.185 118.304 120.400 0.148 0.000 2.349 41 D HA -0.151 4.719 4.640 0.384 0.000 0.224 41 D C 1.680 177.954 176.300 -0.043 0.000 1.029 41 D CA 0.156 54.206 54.000 0.084 0.000 0.879 41 D CB -0.151 40.696 40.800 0.078 0.000 0.906 41 D HN 0.399 nan 8.370 nan 0.000 0.528 42 Q N -0.604 119.100 119.800 -0.160 0.000 2.488 42 Q HA 0.086 4.656 4.340 0.384 0.000 0.211 42 Q C -0.488 175.165 176.000 -0.579 0.000 0.967 42 Q CA 0.450 55.988 55.803 -0.442 0.000 0.926 42 Q CB 0.043 28.382 28.738 -0.665 0.000 0.992 42 Q HN 0.360 nan 8.270 nan 0.000 0.506 43 F N 0.086 120.055 119.950 0.031 0.000 2.551 43 F HA 0.293 5.051 4.527 0.385 0.000 0.316 43 F C -0.006 175.822 175.800 0.045 0.000 1.089 43 F CA -1.263 56.783 58.000 0.078 0.000 0.915 43 F CB 1.561 40.626 39.000 0.107 0.000 1.186 43 F HN -0.193 nan 8.300 nan 0.000 0.456 44 E N 3.310 123.640 120.200 0.217 0.000 2.174 44 E HA 0.392 4.973 4.350 0.384 0.000 0.282 44 E C -0.854 175.838 176.600 0.153 0.000 0.992 44 E CA -0.737 55.745 56.400 0.137 0.000 0.803 44 E CB 0.869 30.615 29.700 0.077 0.000 1.090 44 E HN 0.620 nan 8.360 nan 0.000 0.396 45 R N 4.547 125.119 120.500 0.119 0.000 2.229 45 R HA 0.319 4.890 4.340 0.384 0.000 0.328 45 R C 0.515 176.858 176.300 0.072 0.000 1.009 45 R CA -0.082 56.075 56.100 0.095 0.000 0.864 45 R CB 0.963 31.314 30.300 0.084 0.000 1.085 45 R HN 0.637 nan 8.270 nan 0.000 0.453 46 I N 1.138 121.743 120.570 0.059 0.000 3.098 46 I HA 0.127 4.527 4.170 0.384 0.000 0.241 46 I C 0.463 176.600 176.117 0.033 0.000 1.081 46 I CA 0.285 61.615 61.300 0.050 0.000 1.487 46 I CB 0.305 38.339 38.000 0.057 0.000 1.366 46 I HN 0.332 nan 8.210 nan 0.000 0.463 47 K N 0.336 120.740 120.400 0.007 0.000 2.523 47 K HA 0.329 4.879 4.320 0.384 0.000 0.257 47 K C -1.184 175.402 176.600 -0.023 0.000 0.932 47 K CA -0.489 55.804 56.287 0.010 0.000 0.812 47 K CB 2.116 34.628 32.500 0.020 0.000 1.326 47 K HN -0.106 nan 8.250 nan 0.000 0.433 48 T N 4.234 118.790 114.554 0.004 0.000 2.834 48 T HA 0.187 4.768 4.350 0.384 0.000 0.298 48 T C 1.075 175.733 174.700 -0.068 0.000 0.966 48 T CA -0.048 62.020 62.100 -0.055 0.000 1.141 48 T CB 0.333 69.178 68.868 -0.038 0.000 0.905 48 T HN 0.468 nan 8.240 nan 0.000 0.535 49 L N 2.309 123.411 121.223 -0.202 0.000 2.590 49 L HA 0.439 5.009 4.340 0.384 0.000 0.227 49 L C 1.251 177.975 176.870 -0.242 0.000 1.099 49 L CA -0.206 54.499 54.840 -0.224 0.000 0.872 49 L CB 0.200 41.973 42.059 -0.476 0.000 1.088 49 L HN 0.802 nan 8.230 nan 0.000 0.479 50 G N -0.579 107.871 108.800 -0.584 0.000 2.368 50 G HA2 0.439 4.629 3.960 0.384 0.000 0.293 50 G HA3 0.439 4.629 3.960 0.384 0.000 0.293 50 G C -1.180 173.377 174.900 -0.572 0.000 1.467 50 G CA -0.010 44.663 45.100 -0.712 0.000 0.804 50 G HN -0.118 nan 8.290 nan 0.000 0.535 51 T N -2.306 111.996 114.554 -0.420 0.000 2.887 51 T HA 0.958 5.538 4.350 0.384 0.000 0.292 51 T C 0.270 174.894 174.700 -0.125 0.000 1.087 51 T CA 0.011 61.980 62.100 -0.219 0.000 1.009 51 T CB 2.041 70.821 68.868 -0.148 0.000 1.203 51 T HN 2.115 nan 8.240 nan 0.000 0.518 52 G N -0.363 108.367 108.800 -0.117 0.000 2.749 52 G HA2 0.496 4.686 3.960 0.384 0.000 0.300 52 G HA3 0.496 4.686 3.960 0.384 0.000 0.300 52 G C 0.439 175.210 174.900 -0.215 0.000 1.352 52 G CA -0.203 44.813 45.100 -0.140 0.000 0.789 52 G HN 0.669 nan 8.290 nan 0.000 0.509 53 S N -0.599 114.861 115.700 -0.399 0.000 2.399 53 S HA -0.018 4.683 4.470 0.384 0.000 0.231 53 S C 1.138 175.387 174.600 -0.584 0.000 1.022 53 S CA 1.419 59.250 58.200 -0.616 0.000 0.983 53 S CB -0.253 62.303 63.200 -1.074 0.000 0.803 53 S HN 0.386 nan 8.310 nan 0.000 0.480 54 F N 0.813 120.737 119.950 -0.042 0.000 2.654 54 F HA 0.565 5.321 4.527 0.382 0.000 0.303 54 F C 1.243 176.982 175.800 -0.102 0.000 1.099 54 F CA -0.343 57.615 58.000 -0.069 0.000 1.270 54 F CB 0.278 39.228 39.000 -0.082 0.000 1.024 54 F HN 0.281 nan 8.300 nan 0.000 0.548 55 G N 0.670 109.470 108.800 0.001 0.000 2.455 55 G HA2 0.412 4.602 3.960 0.384 0.000 0.223 55 G HA3 0.412 4.602 3.960 0.384 0.000 0.223 55 G C -1.380 173.475 174.900 -0.075 0.000 1.226 55 G CA -0.792 44.283 45.100 -0.043 0.000 0.948 55 G HN 0.185 nan 8.290 nan 0.000 0.478 56 R N -1.546 118.902 120.500 -0.087 0.000 2.733 56 R HA 0.706 5.276 4.340 0.384 0.000 0.272 56 R C -2.001 174.240 176.300 -0.098 0.000 1.029 56 R CA -0.746 55.287 56.100 -0.112 0.000 0.888 56 R CB 1.405 31.633 30.300 -0.121 0.000 1.251 56 R HN 0.745 nan 8.270 nan 0.000 0.464 57 V N 2.206 122.049 119.914 -0.119 0.000 2.417 57 V HA 0.488 4.838 4.120 0.384 0.000 0.291 57 V C -0.058 175.971 176.094 -0.108 0.000 1.024 57 V CA -0.594 61.655 62.300 -0.085 0.000 0.861 57 V CB 1.556 33.346 31.823 -0.054 0.000 0.985 57 V HN 0.609 nan 8.190 nan 0.000 0.436 58 M N 4.701 124.258 119.600 -0.072 0.000 2.456 58 M HA 0.503 5.213 4.480 0.384 0.000 0.324 58 M C -0.694 175.557 176.300 -0.082 0.000 1.124 58 M CA -0.694 54.562 55.300 -0.074 0.000 0.959 58 M CB 2.360 34.942 32.600 -0.029 0.000 1.692 58 M HN 0.408 nan 8.290 nan 0.000 0.444 59 L N 4.031 125.171 121.223 -0.139 0.000 2.410 59 L HA 0.420 4.990 4.340 0.384 0.000 0.273 59 L C -0.700 176.155 176.870 -0.025 0.000 1.152 59 L CA -0.216 54.515 54.840 -0.183 0.000 0.855 59 L CB 0.600 42.474 42.059 -0.308 0.000 1.129 59 L HN 0.631 nan 8.230 nan 0.000 0.463 60 V N 2.048 121.998 119.914 0.060 0.000 3.040 60 V HA 0.576 4.926 4.120 0.384 0.000 0.312 60 V C -0.785 175.443 176.094 0.224 0.000 1.115 60 V CA -1.185 61.212 62.300 0.162 0.000 0.998 60 V CB 2.000 33.922 31.823 0.165 0.000 1.042 60 V HN 0.760 nan 8.190 nan 0.000 0.433 61 K N 1.253 121.769 120.400 0.195 0.000 2.307 61 K HA 0.389 4.940 4.320 0.384 0.000 0.263 61 K C -0.378 176.371 176.600 0.249 0.000 0.973 61 K CA -0.592 55.714 56.287 0.032 0.000 0.846 61 K CB 0.860 33.275 32.500 -0.143 0.000 1.100 61 K HN 1.052 nan 8.250 nan 0.000 0.438 62 H N 5.722 124.910 119.070 0.197 0.000 3.082 62 H HA 0.001 4.789 4.556 0.386 0.000 0.275 62 H C 0.929 176.201 175.328 -0.093 0.000 1.032 62 H CA -0.007 56.069 56.048 0.047 0.000 1.477 62 H CB 0.721 30.638 29.762 0.258 0.000 1.520 62 H HN 0.711 nan 8.280 nan 0.000 0.521 63 M N 3.316 122.755 119.600 -0.269 0.000 2.149 63 M HA -0.193 4.517 4.480 0.384 0.000 0.261 63 M C 2.229 178.347 176.300 -0.304 0.000 1.064 63 M CA 1.723 56.876 55.300 -0.246 0.000 1.102 63 M CB 0.048 32.524 32.600 -0.207 0.000 1.369 63 M HN 0.718 nan 8.290 nan 0.000 0.408 64 E N -1.257 118.635 120.200 -0.513 0.000 2.385 64 E HA -0.068 4.512 4.350 0.384 0.000 0.194 64 E C 1.425 177.877 176.600 -0.246 0.000 1.013 64 E CA 1.613 57.795 56.400 -0.363 0.000 0.866 64 E CB -0.324 29.155 29.700 -0.367 0.000 0.832 64 E HN 0.544 nan 8.360 nan 0.000 0.500 65 T N -3.572 110.841 114.554 -0.236 0.000 3.001 65 T HA 0.355 4.935 4.350 0.384 0.000 0.251 65 T C 1.600 176.303 174.700 0.004 0.000 1.040 65 T CA 0.472 62.567 62.100 -0.009 0.000 0.985 65 T CB 0.409 69.398 68.868 0.202 0.000 1.011 65 T HN 0.291 nan 8.240 nan 0.000 0.509 66 G N 2.136 110.909 108.800 -0.045 0.000 2.175 66 G HA2 -0.272 3.919 3.960 0.384 0.000 0.265 66 G HA3 -0.272 3.919 3.960 0.384 0.000 0.265 66 G C -0.036 174.806 174.900 -0.097 0.000 0.979 66 G CA 0.084 45.143 45.100 -0.069 0.000 0.663 66 G HN 0.614 nan 8.290 nan 0.000 0.533 67 N N 0.786 119.471 118.700 -0.026 0.000 2.525 67 N HA 0.315 5.285 4.740 0.384 0.000 0.271 67 N C 0.103 175.427 175.510 -0.309 0.000 1.194 67 N CA 0.018 52.989 53.050 -0.132 0.000 0.964 67 N CB 0.350 38.748 38.487 -0.148 0.000 1.126 67 N HN 0.376 nan 8.380 nan 0.000 0.452 68 H N 1.412 120.364 119.070 -0.196 0.000 2.467 68 H HA 0.333 5.118 4.556 0.382 0.000 0.331 68 H C -0.531 174.608 175.328 -0.316 0.000 1.120 68 H CA 0.152 56.119 56.048 -0.136 0.000 1.270 68 H CB 0.892 30.633 29.762 -0.034 0.000 1.466 68 H HN 0.474 nan 8.280 nan 0.000 0.504 69 Y N -0.706 119.760 120.300 0.277 0.000 2.677 69 Y HA 0.481 5.256 4.550 0.376 0.000 0.334 69 Y C -0.333 175.642 175.900 0.124 0.000 1.154 69 Y CA -1.120 57.119 58.100 0.232 0.000 1.070 69 Y CB 1.470 40.056 38.460 0.211 0.000 1.294 69 Y HN 0.684 nan 8.280 nan 0.000 0.475 70 A N 2.148 125.161 122.820 0.322 0.000 2.287 70 A HA 0.714 5.264 4.320 0.384 0.000 0.317 70 A C -0.987 176.652 177.584 0.091 0.000 1.220 70 A CA -0.643 51.490 52.037 0.161 0.000 0.835 70 A CB 0.573 19.700 19.000 0.211 0.000 1.180 70 A HN 0.756 nan 8.150 nan 0.000 0.500 71 M N 3.681 123.290 119.600 0.014 0.000 2.114 71 M HA 0.406 5.116 4.480 0.384 0.000 0.332 71 M C -0.519 175.768 176.300 -0.022 0.000 1.014 71 M CA -0.449 54.830 55.300 -0.035 0.000 0.956 71 M CB 0.955 33.490 32.600 -0.107 0.000 1.551 71 M HN 0.678 nan 8.290 nan 0.000 0.427 72 K N 5.395 125.783 120.400 -0.019 0.000 2.276 72 K HA 0.483 5.033 4.320 0.384 0.000 0.283 72 K C -1.552 174.992 176.600 -0.092 0.000 1.044 72 K CA -0.225 56.039 56.287 -0.038 0.000 0.944 72 K CB 0.632 33.126 32.500 -0.011 0.000 1.012 72 K HN 0.759 nan 8.250 nan 0.000 0.472 73 I N 5.898 126.390 120.570 -0.131 0.000 2.418 73 I HA 0.297 4.697 4.170 0.384 0.000 0.287 73 I C -0.761 175.194 176.117 -0.270 0.000 1.008 73 I CA -0.627 60.506 61.300 -0.278 0.000 1.104 73 I CB 1.461 39.357 38.000 -0.174 0.000 1.264 73 I HN 0.393 nan 8.210 nan 0.000 0.438 74 L N 4.877 125.863 121.223 -0.395 0.000 2.365 74 L HA 0.470 5.041 4.340 0.384 0.000 0.273 74 L C -0.587 176.055 176.870 -0.380 0.000 1.000 74 L CA -0.754 53.911 54.840 -0.291 0.000 0.819 74 L CB 1.955 43.849 42.059 -0.275 0.000 1.284 74 L HN 0.534 nan 8.230 nan 0.000 0.418 75 D N 3.018 123.279 120.400 -0.233 0.000 2.339 75 D HA 0.094 4.964 4.640 0.384 0.000 0.241 75 D C 0.784 176.902 176.300 -0.303 0.000 1.183 75 D CA -0.079 53.780 54.000 -0.236 0.000 0.859 75 D CB 1.359 42.096 40.800 -0.104 0.000 1.067 75 D HN 0.445 nan 8.370 nan 0.000 0.484 76 K N 2.488 122.645 120.400 -0.405 0.000 2.074 76 K HA -0.209 4.342 4.320 0.384 0.000 0.209 76 K C 1.832 178.332 176.600 -0.166 0.000 1.048 76 K CA 1.296 57.298 56.287 -0.476 0.000 0.926 76 K CB 0.170 32.389 32.500 -0.469 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.444 77 Q N 0.643 120.376 119.800 -0.112 0.000 2.084 77 Q HA -0.159 4.412 4.340 0.384 0.000 0.202 77 Q C 1.979 177.942 176.000 -0.062 0.000 0.978 77 Q CA 1.504 57.278 55.803 -0.048 0.000 0.844 77 Q CB 0.040 28.758 28.738 -0.033 0.000 0.898 77 Q HN 0.252 nan 8.270 nan 0.000 0.426 78 K N -0.205 120.146 120.400 -0.082 0.000 2.057 78 K HA -0.111 4.439 4.320 0.384 0.000 0.206 78 K C 2.087 178.506 176.600 -0.302 0.000 1.050 78 K CA 1.225 57.484 56.287 -0.048 0.000 0.935 78 K CB -0.068 32.506 32.500 0.123 0.000 0.715 78 K HN 0.022 nan 8.250 nan 0.000 0.439 79 V N 1.098 120.675 119.914 -0.562 0.000 2.287 79 V HA -0.246 4.104 4.120 0.384 0.000 0.248 79 V C 2.270 178.153 176.094 -0.352 0.000 1.053 79 V CA 1.621 63.410 62.300 -0.851 0.000 1.027 79 V CB -0.385 31.164 31.823 -0.458 0.000 0.646 79 V HN 0.095 nan 8.190 nan 0.000 0.447 80 V N -0.612 119.232 119.914 -0.117 0.000 2.343 80 V HA -0.271 4.079 4.120 0.384 0.000 0.247 80 V C 2.441 178.499 176.094 -0.059 0.000 1.051 80 V CA 2.036 64.302 62.300 -0.056 0.000 1.036 80 V CB -0.662 31.163 31.823 0.003 0.000 0.654 80 V HN 0.504 nan 8.190 nan 0.000 0.451 81 K N -0.459 119.913 120.400 -0.048 0.000 2.103 81 K HA -0.110 4.440 4.320 0.384 0.000 0.207 81 K C 1.807 178.419 176.600 0.021 0.000 1.048 81 K CA 1.343 57.627 56.287 -0.004 0.000 0.930 81 K CB -0.133 32.379 32.500 0.021 0.000 0.716 81 K HN 0.364 nan 8.250 nan 0.000 0.444 82 L N 0.270 121.509 121.223 0.026 0.000 2.607 82 L HA 0.071 4.641 4.340 0.384 0.000 0.228 82 L C -0.124 176.789 176.870 0.072 0.000 1.123 82 L CA 0.195 55.099 54.840 0.105 0.000 0.890 82 L CB 0.150 42.385 42.059 0.293 0.000 1.103 82 L HN 0.178 nan 8.230 nan 0.000 0.468 83 K N 0.266 120.662 120.400 -0.006 0.000 3.167 83 K HA -0.177 4.373 4.320 0.384 0.000 0.272 83 K C 0.136 176.724 176.600 -0.021 0.000 1.137 83 K CA 0.157 56.431 56.287 -0.022 0.000 0.800 83 K CB -1.107 31.395 32.500 0.004 0.000 1.253 83 K HN 0.264 nan 8.250 nan 0.000 0.497 84 Q N -0.185 119.590 119.800 -0.042 0.000 2.186 84 Q HA 0.257 4.827 4.340 0.384 0.000 0.241 84 Q C 1.458 177.444 176.000 -0.023 0.000 0.849 84 Q CA -0.028 55.785 55.803 0.016 0.000 1.053 84 Q CB 0.258 29.071 28.738 0.124 0.000 1.146 84 Q HN 0.482 nan 8.270 nan 0.000 0.475 85 I N 0.058 120.581 120.570 -0.079 0.000 2.163 85 I HA -0.301 4.099 4.170 0.384 0.000 0.243 85 I C 2.191 178.289 176.117 -0.032 0.000 1.085 85 I CA 1.321 62.568 61.300 -0.089 0.000 1.347 85 I CB 0.097 37.922 38.000 -0.293 0.000 1.044 85 I HN 0.184 nan 8.210 nan 0.000 0.408 86 E N 0.430 120.573 120.200 -0.094 0.000 2.072 86 E HA -0.219 4.362 4.350 0.384 0.000 0.191 86 E C 2.061 178.698 176.600 0.062 0.000 0.985 86 E CA 1.585 57.952 56.400 -0.055 0.000 0.801 86 E CB -0.150 29.474 29.700 -0.127 0.000 0.750 86 E HN 0.546 nan 8.360 nan 0.000 0.452 87 H N -1.476 117.642 119.070 0.080 0.000 2.389 87 H HA -0.075 4.712 4.556 0.385 0.000 0.299 87 H C 2.149 177.520 175.328 0.072 0.000 1.081 87 H CA 1.596 57.687 56.048 0.071 0.000 1.345 87 H CB 0.034 29.814 29.762 0.030 0.000 1.393 87 H HN 0.312 nan 8.280 nan 0.000 0.520 88 T N -0.785 113.895 114.554 0.211 0.000 2.904 88 T HA -0.061 4.520 4.350 0.384 0.000 0.267 88 T C 2.003 176.865 174.700 0.269 0.000 1.059 88 T CA 0.593 62.816 62.100 0.205 0.000 1.137 88 T CB -0.350 68.618 68.868 0.168 0.000 0.879 88 T HN 0.219 nan 8.240 nan 0.000 0.467 89 L N 1.011 122.385 121.223 0.253 0.000 2.056 89 L HA -0.028 4.542 4.340 0.384 0.000 0.207 89 L C 2.829 179.802 176.870 0.173 0.000 1.078 89 L CA 1.086 56.066 54.840 0.234 0.000 0.749 89 L CB -0.758 41.391 42.059 0.150 0.000 0.901 89 L HN 0.231 nan 8.230 nan 0.000 0.433 90 N N 0.282 119.102 118.700 0.199 0.000 2.061 90 N HA -0.261 4.709 4.740 0.384 0.000 0.193 90 N C 1.702 177.365 175.510 0.255 0.000 1.030 90 N CA 1.506 54.708 53.050 0.252 0.000 0.856 90 N CB -0.270 38.392 38.487 0.291 0.000 1.023 90 N HN 0.398 nan 8.380 nan 0.000 0.424 91 E N 0.874 121.213 120.200 0.232 0.000 2.033 91 E HA -0.230 4.350 4.350 0.384 0.000 0.199 91 E C 1.913 178.616 176.600 0.172 0.000 1.011 91 E CA 1.320 57.863 56.400 0.238 0.000 0.815 91 E CB 0.032 29.855 29.700 0.205 0.000 0.755 91 E HN 0.155 nan 8.360 nan 0.000 0.451 92 K N 0.839 121.311 120.400 0.119 0.000 2.025 92 K HA -0.177 4.374 4.320 0.384 0.000 0.207 92 K C 2.336 178.896 176.600 -0.065 0.000 1.049 92 K CA 1.250 57.514 56.287 -0.039 0.000 0.933 92 K CB -0.267 32.067 32.500 -0.276 0.000 0.714 92 K HN 0.041 nan 8.250 nan 0.000 0.438 93 R N 0.492 120.978 120.500 -0.024 0.000 2.091 93 R HA -0.069 4.501 4.340 0.384 0.000 0.238 93 R C 2.430 178.821 176.300 0.151 0.000 1.136 93 R CA 1.541 57.622 56.100 -0.031 0.000 0.959 93 R CB -0.185 30.044 30.300 -0.118 0.000 0.856 93 R HN 0.236 nan 8.270 nan 0.000 0.437 94 I N 0.257 120.998 120.570 0.286 0.000 2.233 94 I HA -0.264 4.136 4.170 0.384 0.000 0.243 94 I C 2.357 178.567 176.117 0.155 0.000 1.093 94 I CA 0.849 62.374 61.300 0.375 0.000 1.380 94 I CB -0.185 38.055 38.000 0.400 0.000 1.067 94 I HN 0.256 nan 8.210 nan 0.000 0.413 95 L N 0.837 122.061 121.223 0.003 0.000 2.046 95 L HA -0.253 4.317 4.340 0.384 0.000 0.208 95 L C 2.709 179.543 176.870 -0.061 0.000 1.077 95 L CA 1.685 56.432 54.840 -0.156 0.000 0.747 95 L CB -0.331 41.639 42.059 -0.147 0.000 0.896 95 L HN 0.414 nan 8.230 nan 0.000 0.432 96 Q N -0.620 119.157 119.800 -0.038 0.000 2.364 96 Q HA -0.106 4.464 4.340 0.384 0.000 0.207 96 Q C 1.598 177.599 176.000 0.001 0.000 0.970 96 Q CA 1.620 57.396 55.803 -0.044 0.000 0.888 96 Q CB -0.353 28.332 28.738 -0.089 0.000 0.951 96 Q HN 0.375 nan 8.270 nan 0.000 0.469 97 A N 0.632 123.491 122.820 0.065 0.000 2.115 97 A HA 0.339 4.889 4.320 0.384 0.000 0.211 97 A C 0.884 178.650 177.584 0.303 0.000 1.169 97 A CA 0.272 52.363 52.037 0.090 0.000 0.787 97 A CB 0.046 18.997 19.000 -0.083 0.000 0.858 97 A HN 0.337 nan 8.150 nan 0.000 0.474 98 V N -1.451 118.654 119.914 0.318 0.000 3.036 98 V HA 0.663 5.013 4.120 0.384 0.000 0.308 98 V C -0.505 175.750 176.094 0.269 0.000 1.070 98 V CA -0.783 61.761 62.300 0.406 0.000 1.056 98 V CB 1.350 33.381 31.823 0.346 0.000 1.084 98 V HN 0.324 nan 8.190 nan 0.000 0.471 99 N N 1.450 120.333 118.700 0.305 0.000 2.655 99 N HA 0.490 5.460 4.740 0.384 0.000 0.277 99 N C -1.880 173.664 175.510 0.057 0.000 1.177 99 N CA -0.325 52.813 53.050 0.146 0.000 0.882 99 N CB 1.293 39.868 38.487 0.147 0.000 1.481 99 N HN 0.811 nan 8.380 nan 0.000 0.547 100 F N 3.993 123.800 119.950 -0.239 0.000 2.665 100 F HA 0.523 5.265 4.527 0.359 0.000 0.308 100 F C -1.803 173.804 175.800 -0.321 0.000 1.112 100 F CA -1.675 56.096 58.000 -0.382 0.000 0.972 100 F CB 1.976 40.592 39.000 -0.640 0.000 1.295 100 F HN 0.215 nan 8.300 nan 0.000 0.440 101 P HA -0.077 nan 4.420 nan 0.000 0.222 101 P C 0.538 177.383 177.300 -0.758 0.000 1.147 101 P CA 1.457 63.948 63.100 -1.014 0.000 0.790 101 P CB -0.006 30.738 31.700 -1.593 0.000 0.780 102 F N -1.326 118.572 119.950 -0.088 0.000 2.647 102 F HA 0.299 4.865 4.527 0.064 0.000 0.300 102 F C 0.828 176.725 175.800 0.162 0.000 1.106 102 F CA -0.593 57.454 58.000 0.079 0.000 1.313 102 F CB -0.461 38.623 39.000 0.140 0.000 1.007 102 F HN -0.241 nan 8.300 nan 0.000 0.536 103 L N 0.276 121.656 121.223 0.262 0.000 2.329 103 L HA 0.489 5.060 4.340 0.384 0.000 0.279 103 L C 0.016 176.983 176.870 0.161 0.000 1.014 103 L CA -1.124 53.872 54.840 0.260 0.000 0.814 103 L CB 2.201 44.412 42.059 0.254 0.000 1.257 103 L HN -0.270 nan 8.230 nan 0.000 0.424 104 V N 3.427 123.452 119.914 0.185 0.000 2.655 104 V HA 0.056 4.406 4.120 0.384 0.000 0.300 104 V C 0.212 176.349 176.094 0.072 0.000 1.044 104 V CA -0.092 62.289 62.300 0.136 0.000 1.095 104 V CB 0.945 32.876 31.823 0.180 0.000 0.952 104 V HN 0.676 nan 8.190 nan 0.000 0.485 105 K N 5.644 126.077 120.400 0.056 0.000 2.234 105 K HA 0.398 4.949 4.320 0.384 0.000 0.282 105 K C -0.664 175.934 176.600 -0.004 0.000 1.039 105 K CA -0.491 55.805 56.287 0.014 0.000 0.928 105 K CB 1.294 33.800 32.500 0.011 0.000 1.039 105 K HN 0.549 nan 8.250 nan 0.000 0.470 106 L N 3.854 125.049 121.223 -0.047 0.000 2.281 106 L HA 0.087 4.657 4.340 0.384 0.000 0.285 106 L C 0.818 177.580 176.870 -0.180 0.000 1.074 106 L CA 0.556 55.347 54.840 -0.082 0.000 0.817 106 L CB 0.625 42.639 42.059 -0.076 0.000 1.168 106 L HN 0.636 nan 8.230 nan 0.000 0.434 107 E N 4.385 124.401 120.200 -0.307 0.000 2.075 107 E HA 0.132 4.712 4.350 0.384 0.000 0.190 107 E C -0.476 175.537 176.600 -0.979 0.000 0.969 107 E CA 1.050 57.011 56.400 -0.733 0.000 0.815 107 E CB 0.150 29.220 29.700 -1.050 0.000 0.776 107 E HN 0.483 nan 8.360 nan 0.000 0.457 108 F N -0.452 119.442 119.950 -0.094 0.000 2.626 108 F HA 0.388 5.150 4.527 0.391 0.000 0.311 108 F C -0.098 175.725 175.800 0.039 0.000 1.088 108 F CA -1.097 56.907 58.000 0.007 0.000 0.949 108 F CB 1.890 40.940 39.000 0.083 0.000 1.322 108 F HN -0.258 nan 8.300 nan 0.000 0.461 109 S N 1.132 117.026 115.700 0.323 0.000 2.579 109 S HA 0.943 5.643 4.470 0.384 0.000 0.272 109 S C -1.379 173.479 174.600 0.429 0.000 1.141 109 S CA -0.733 57.599 58.200 0.219 0.000 0.843 109 S CB 2.484 65.670 63.200 -0.023 0.000 1.122 109 S HN 0.997 nan 8.310 nan 0.000 0.468 110 F N -1.502 118.648 119.950 0.332 0.000 2.858 110 F HA 0.833 5.590 4.527 0.383 0.000 0.319 110 F C -1.628 174.425 175.800 0.421 0.000 1.166 110 F CA -1.163 57.022 58.000 0.309 0.000 0.899 110 F CB 0.805 39.890 39.000 0.142 0.000 1.332 110 F HN 0.907 nan 8.300 nan 0.000 0.461 111 K N -0.312 120.362 120.400 0.455 0.000 2.509 111 K HA 0.789 5.339 4.320 0.384 0.000 0.266 111 K C -2.115 174.671 176.600 0.310 0.000 0.987 111 K CA -0.824 55.619 56.287 0.260 0.000 0.868 111 K CB 2.914 35.430 32.500 0.025 0.000 1.421 111 K HN 0.755 nan 8.250 nan 0.000 0.444 112 D N -0.963 119.581 120.400 0.240 0.000 2.846 112 D HA 0.144 5.014 4.640 0.384 0.000 0.273 112 D C 0.149 176.491 176.300 0.070 0.000 1.145 112 D CA -0.773 53.322 54.000 0.159 0.000 1.091 112 D CB 0.098 41.001 40.800 0.171 0.000 1.364 112 D HN 0.629 nan 8.370 nan 0.000 0.613 113 N N -1.000 117.736 118.700 0.060 0.000 2.205 113 N HA -0.120 4.850 4.740 0.384 0.000 0.186 113 N C 1.016 176.519 175.510 -0.011 0.000 1.015 113 N CA 1.124 54.191 53.050 0.029 0.000 0.862 113 N CB 0.030 38.538 38.487 0.035 0.000 0.986 113 N HN 0.188 nan 8.380 nan 0.000 0.429 114 S N -0.749 114.937 115.700 -0.023 0.000 2.527 114 S HA 0.186 4.887 4.470 0.384 0.000 0.227 114 S C -0.020 174.459 174.600 -0.200 0.000 1.059 114 S CA -0.165 57.988 58.200 -0.078 0.000 0.919 114 S CB 0.443 63.621 63.200 -0.037 0.000 0.805 114 S HN 0.237 nan 8.310 nan 0.000 0.500 115 N N 0.531 119.075 118.700 -0.261 0.000 2.321 115 N HA 0.508 5.478 4.740 0.384 0.000 0.290 115 N C -1.446 173.621 175.510 -0.738 0.000 1.212 115 N CA -0.440 52.273 53.050 -0.561 0.000 0.767 115 N CB 1.433 39.455 38.487 -0.775 0.000 1.494 115 N HN 0.067 nan 8.380 nan 0.000 0.479 116 L N 1.223 121.875 121.223 -0.952 0.000 2.322 116 L HA 0.536 5.106 4.340 0.384 0.000 0.279 116 L C -1.047 175.246 176.870 -0.962 0.000 1.036 116 L CA -0.742 53.487 54.840 -1.018 0.000 0.807 116 L CB 0.667 41.961 42.059 -1.275 0.000 1.226 116 L HN 0.424 nan 8.230 nan 0.000 0.433 117 Y N 2.098 122.105 120.300 -0.488 0.000 2.406 117 Y HA 0.613 5.392 4.550 0.381 0.000 0.340 117 Y C -0.236 175.483 175.900 -0.302 0.000 0.975 117 Y CA -0.710 57.059 58.100 -0.551 0.000 1.056 117 Y CB 2.091 39.799 38.460 -1.253 0.000 1.210 117 Y HN 0.402 nan 8.280 nan 0.000 0.448 118 M N 3.781 123.357 119.600 -0.040 0.000 2.259 118 M HA 0.544 5.254 4.480 0.384 0.000 0.304 118 M C -1.467 174.818 176.300 -0.024 0.000 1.019 118 M CA -0.862 54.443 55.300 0.008 0.000 0.922 118 M CB 2.103 34.740 32.600 0.062 0.000 1.600 118 M HN 0.315 nan 8.290 nan 0.000 0.433 119 V N 4.885 124.791 119.914 -0.013 0.000 2.328 119 V HA 0.509 4.859 4.120 0.384 0.000 0.278 119 V C -0.132 175.941 176.094 -0.035 0.000 1.021 119 V CA -0.306 61.969 62.300 -0.041 0.000 0.838 119 V CB 1.257 33.050 31.823 -0.051 0.000 0.999 119 V HN 0.902 nan 8.190 nan 0.000 0.447 120 M N 2.288 121.917 119.600 0.049 0.000 2.762 120 M HA 0.510 5.220 4.480 0.384 0.000 0.306 120 M C 0.172 176.631 176.300 0.265 0.000 1.223 120 M CA -0.652 54.707 55.300 0.099 0.000 0.896 120 M CB 1.532 34.205 32.600 0.121 0.000 1.684 120 M HN 0.525 nan 8.290 nan 0.000 0.491 121 E N 0.868 121.221 120.200 0.255 0.000 2.414 121 E HA -0.052 4.529 4.350 0.384 0.000 0.263 121 E C -1.591 175.195 176.600 0.311 0.000 1.000 121 E CA 0.016 56.607 56.400 0.319 0.000 0.914 121 E CB 0.616 30.430 29.700 0.189 0.000 0.948 121 E HN 0.434 nan 8.360 nan 0.000 0.444 122 Y N 4.286 124.698 120.300 0.186 0.000 2.335 122 Y HA 0.281 5.071 4.550 0.400 0.000 0.331 122 Y C -0.948 175.033 175.900 0.134 0.000 1.094 122 Y CA -0.681 57.506 58.100 0.145 0.000 1.253 122 Y CB 0.794 39.331 38.460 0.128 0.000 1.203 122 Y HN 0.168 nan 8.280 nan 0.000 0.508 123 V N 10.107 129.838 119.914 -0.304 0.000 2.304 123 V HA 0.255 4.605 4.120 0.384 0.000 0.278 123 V C -1.849 173.993 176.094 -0.420 0.000 1.018 123 V CA -1.241 60.903 62.300 -0.260 0.000 0.814 123 V CB 1.294 33.123 31.823 0.010 0.000 1.021 123 V HN 0.762 nan 8.190 nan 0.000 0.440 124 P HA 0.056 nan 4.420 nan 0.000 0.240 124 P C 1.452 178.659 177.300 -0.155 0.000 1.190 124 P CA 0.613 63.413 63.100 -0.500 0.000 0.781 124 P CB 0.512 31.895 31.700 -0.529 0.000 0.931 125 G N -0.053 108.630 108.800 -0.196 0.000 2.559 125 G HA2 0.241 4.431 3.960 0.384 0.000 0.216 125 G HA3 0.241 4.431 3.960 0.384 0.000 0.216 125 G C 0.853 175.751 174.900 -0.004 0.000 1.126 125 G CA 0.529 45.575 45.100 -0.090 0.000 0.778 125 G HN 0.632 nan 8.290 nan 0.000 0.543 126 G N -0.612 108.010 108.800 -0.297 0.000 2.710 126 G HA2 -0.135 4.055 3.960 0.384 0.000 0.668 126 G HA3 -0.135 4.055 3.960 0.384 0.000 0.668 126 G C -0.532 174.285 174.900 -0.138 0.000 1.320 126 G CA -0.488 44.203 45.100 -0.683 0.000 0.860 126 G HN 0.433 nan 8.290 nan 0.000 0.538 127 E N -0.098 120.040 120.200 -0.103 0.000 2.331 127 E HA 0.350 4.930 4.350 0.384 0.000 0.272 127 E C 1.712 178.413 176.600 0.167 0.000 1.036 127 E CA -0.141 56.323 56.400 0.106 0.000 0.864 127 E CB 1.184 30.992 29.700 0.180 0.000 1.035 127 E HN 0.568 nan 8.360 nan 0.000 0.408 128 M N 3.666 123.378 119.600 0.186 0.000 2.106 128 M HA -0.229 4.481 4.480 0.384 0.000 0.259 128 M C 1.782 178.195 176.300 0.188 0.000 1.068 128 M CA 1.723 57.140 55.300 0.195 0.000 1.100 128 M CB -0.140 32.494 32.600 0.056 0.000 1.351 128 M HN 0.739 nan 8.290 nan 0.000 0.404 129 F N 0.752 120.718 119.950 0.027 0.000 2.087 129 F HA -0.283 4.471 4.527 0.378 0.000 0.299 129 F C 2.146 177.917 175.800 -0.048 0.000 1.100 129 F CA 2.355 60.351 58.000 -0.007 0.000 1.226 129 F CB -0.620 38.385 39.000 0.008 0.000 0.983 129 F HN 0.186 nan 8.300 nan 0.000 0.479 130 S N -0.395 115.277 115.700 -0.047 0.000 2.356 130 S HA -0.220 4.480 4.470 0.384 0.000 0.223 130 S C 1.836 176.228 174.600 -0.346 0.000 1.032 130 S CA 1.396 59.441 58.200 -0.260 0.000 1.005 130 S CB -0.692 62.336 63.200 -0.287 0.000 0.867 130 S HN 0.562 nan 8.310 nan 0.000 0.449 131 H N 0.352 119.379 119.070 -0.071 0.000 2.395 131 H HA 0.080 4.864 4.556 0.380 0.000 0.299 131 H C 2.232 177.500 175.328 -0.100 0.000 1.070 131 H CA 1.085 57.090 56.048 -0.071 0.000 1.356 131 H CB -0.583 29.139 29.762 -0.065 0.000 1.401 131 H HN 0.246 nan 8.280 nan 0.000 0.524 132 L N 1.185 122.364 121.223 -0.073 0.000 2.056 132 L HA -0.100 4.470 4.340 0.384 0.000 0.207 132 L C 2.435 179.087 176.870 -0.364 0.000 1.078 132 L CA 1.360 55.959 54.840 -0.401 0.000 0.749 132 L CB -0.238 41.508 42.059 -0.522 0.000 0.901 132 L HN -0.077 nan 8.230 nan 0.000 0.433 133 R N -0.206 120.043 120.500 -0.419 0.000 2.081 133 R HA -0.159 4.411 4.340 0.384 0.000 0.235 133 R C 2.425 178.584 176.300 -0.235 0.000 1.131 133 R CA 1.723 57.589 56.100 -0.389 0.000 0.960 133 R CB -0.802 29.146 30.300 -0.588 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.436 134 R N 0.542 120.928 120.500 -0.190 0.000 2.066 134 R HA 0.002 4.572 4.340 0.384 0.000 0.232 134 R C 2.337 178.596 176.300 -0.069 0.000 1.131 134 R CA 1.255 57.293 56.100 -0.104 0.000 0.955 134 R CB -0.191 30.070 30.300 -0.066 0.000 0.851 134 R HN 0.134 nan 8.270 nan 0.000 0.432 135 I N -0.620 119.916 120.570 -0.056 0.000 2.439 135 I HA -0.042 4.358 4.170 0.384 0.000 0.251 135 I C 1.778 177.860 176.117 -0.058 0.000 1.139 135 I CA 1.180 62.466 61.300 -0.024 0.000 1.438 135 I CB -0.022 38.003 38.000 0.042 0.000 1.085 135 I HN 0.673 nan 8.210 nan 0.000 0.427 136 G N 1.468 110.195 108.800 -0.122 0.000 2.850 136 G HA2 -0.229 3.962 3.960 0.384 0.000 0.207 136 G HA3 -0.229 3.962 3.960 0.384 0.000 0.207 136 G C 0.461 175.249 174.900 -0.185 0.000 1.302 136 G CA 0.059 45.084 45.100 -0.126 0.000 0.832 136 G HN 0.492 nan 8.290 nan 0.000 0.543 137 R N -0.974 119.416 120.500 -0.182 0.000 2.690 137 R HA 0.690 5.260 4.340 0.384 0.000 0.269 137 R C -1.427 174.816 176.300 -0.095 0.000 1.037 137 R CA -1.019 54.933 56.100 -0.247 0.000 0.877 137 R CB 0.473 30.703 30.300 -0.117 0.000 1.255 137 R HN 0.251 nan 8.270 nan 0.000 0.467 138 F N 0.946 120.850 119.950 -0.077 0.000 2.399 138 F HA 0.460 5.216 4.527 0.382 0.000 0.328 138 F C 0.994 176.788 175.800 -0.011 0.000 1.084 138 F CA -1.158 56.777 58.000 -0.107 0.000 1.053 138 F CB 1.801 40.633 39.000 -0.280 0.000 1.209 138 F HN 0.718 nan 8.300 nan 0.000 0.502 139 S N 0.447 116.291 115.700 0.239 0.000 2.593 139 S HA 0.150 4.850 4.470 0.384 0.000 0.269 139 S C 0.912 175.609 174.600 0.162 0.000 1.334 139 S CA -0.562 57.729 58.200 0.153 0.000 1.015 139 S CB 0.786 64.044 63.200 0.098 0.000 0.912 139 S HN 0.684 nan 8.310 nan 0.000 0.541 140 E N 1.426 121.709 120.200 0.138 0.000 2.070 140 E HA -0.134 4.446 4.350 0.384 0.000 0.197 140 E C -0.789 175.857 176.600 0.078 0.000 1.004 140 E CA 1.584 58.099 56.400 0.192 0.000 0.805 140 E CB -1.404 28.431 29.700 0.226 0.000 0.744 140 E HN 0.607 nan 8.360 nan 0.000 0.451 141 P HA -0.177 nan 4.420 nan 0.000 0.216 141 P C 1.070 178.316 177.300 -0.090 0.000 1.150 141 P CA 1.348 64.362 63.100 -0.145 0.000 0.837 141 P CB -0.074 31.541 31.700 -0.142 0.000 0.786 142 H N -0.728 118.242 119.070 -0.167 0.000 2.333 142 H HA 0.024 4.806 4.556 0.377 0.000 0.302 142 H C 1.902 177.091 175.328 -0.232 0.000 1.075 142 H CA 0.994 56.864 56.048 -0.297 0.000 1.348 142 H CB -0.065 29.515 29.762 -0.302 0.000 1.393 142 H HN -0.026 nan 8.280 nan 0.000 0.509 143 A N 1.481 124.391 122.820 0.150 0.000 1.908 143 A HA -0.208 4.342 4.320 0.384 0.000 0.218 143 A C 2.386 180.159 177.584 0.314 0.000 1.181 143 A CA 1.605 53.826 52.037 0.306 0.000 0.627 143 A CB -0.685 18.522 19.000 0.344 0.000 0.818 143 A HN 0.509 nan 8.150 nan 0.000 0.445 144 R N -1.568 119.036 120.500 0.173 0.000 2.081 144 R HA -0.170 4.400 4.340 0.384 0.000 0.235 144 R C 1.981 178.293 176.300 0.020 0.000 1.131 144 R CA 1.862 57.902 56.100 -0.099 0.000 0.960 144 R CB -0.536 29.264 30.300 -0.833 0.000 0.856 144 R HN 0.465 nan 8.270 nan 0.000 0.436 145 F N 0.821 120.639 119.950 -0.220 0.000 2.091 145 F HA -0.279 4.489 4.527 0.402 0.000 0.299 145 F C 1.470 177.165 175.800 -0.174 0.000 1.103 145 F CA 1.642 59.464 58.000 -0.297 0.000 1.228 145 F CB -0.452 38.255 39.000 -0.489 0.000 0.984 145 F HN 0.030 nan 8.300 nan 0.000 0.477 146 Y N 0.257 120.494 120.300 -0.104 0.000 2.220 146 Y HA 0.071 4.846 4.550 0.375 0.000 0.291 146 Y C 2.660 178.503 175.900 -0.095 0.000 1.129 146 Y CA 0.584 58.564 58.100 -0.201 0.000 1.161 146 Y CB -1.640 36.831 38.460 0.018 0.000 0.997 146 Y HN 0.147 nan 8.280 nan 0.000 0.522 147 A N 0.328 123.317 122.820 0.282 0.000 1.948 147 A HA -0.207 4.343 4.320 0.384 0.000 0.220 147 A C 2.496 180.286 177.584 0.344 0.000 1.177 147 A CA 2.208 54.475 52.037 0.383 0.000 0.636 147 A CB -1.202 18.185 19.000 0.645 0.000 0.815 147 A HN 0.400 nan 8.150 nan 0.000 0.449 148 A N -0.915 122.045 122.820 0.233 0.000 1.930 148 A HA -0.188 4.362 4.320 0.384 0.000 0.217 148 A C 2.092 179.733 177.584 0.094 0.000 1.175 148 A CA 1.596 53.701 52.037 0.113 0.000 0.627 148 A CB -0.531 18.303 19.000 -0.276 0.000 0.815 148 A HN 0.658 nan 8.150 nan 0.000 0.443 149 Q N -0.646 119.022 119.800 -0.220 0.000 2.170 149 Q HA -0.105 4.465 4.340 0.384 0.000 0.203 149 Q C 1.848 177.729 176.000 -0.198 0.000 0.976 149 Q CA 1.164 56.668 55.803 -0.498 0.000 0.858 149 Q CB -0.196 27.953 28.738 -0.981 0.000 0.907 149 Q HN 0.604 nan 8.270 nan 0.000 0.433 150 I N -0.254 120.235 120.570 -0.135 0.000 2.406 150 I HA -0.164 4.236 4.170 0.384 0.000 0.249 150 I C 2.255 178.248 176.117 -0.206 0.000 1.122 150 I CA 0.803 61.941 61.300 -0.270 0.000 1.431 150 I CB -1.069 36.741 38.000 -0.317 0.000 1.087 150 I HN 0.043 nan 8.210 nan 0.000 0.424 151 V N 1.459 121.433 119.914 0.100 0.000 2.252 151 V HA -0.290 4.060 4.120 0.384 0.000 0.249 151 V C 2.652 178.879 176.094 0.222 0.000 1.056 151 V CA 1.814 64.276 62.300 0.270 0.000 1.022 151 V CB -0.623 31.326 31.823 0.209 0.000 0.641 151 V HN 0.327 nan 8.190 nan 0.000 0.445 152 L N -0.589 120.787 121.223 0.255 0.000 2.083 152 L HA -0.158 4.412 4.340 0.384 0.000 0.209 152 L C 2.578 179.626 176.870 0.297 0.000 1.083 152 L CA 1.840 56.888 54.840 0.347 0.000 0.752 152 L CB -0.905 41.523 42.059 0.615 0.000 0.899 152 L HN 0.379 nan 8.230 nan 0.000 0.433 153 T N -0.464 114.249 114.554 0.265 0.000 2.737 153 T HA -0.104 4.476 4.350 0.384 0.000 0.265 153 T C 1.658 176.376 174.700 0.030 0.000 1.038 153 T CA 1.078 63.242 62.100 0.107 0.000 1.144 153 T CB -0.206 68.755 68.868 0.155 0.000 0.866 153 T HN 0.062 nan 8.240 nan 0.000 0.434 154 F N 1.641 121.476 119.950 -0.192 0.000 2.234 154 F HA 0.067 4.835 4.527 0.401 0.000 0.299 154 F C 2.426 177.958 175.800 -0.447 0.000 1.087 154 F CA 0.182 57.838 58.000 -0.574 0.000 1.340 154 F CB -0.961 37.460 39.000 -0.964 0.000 1.031 154 F HN 0.298 nan 8.300 nan 0.000 0.500 155 E N -0.550 119.732 120.200 0.137 0.000 2.058 155 E HA -0.297 4.283 4.350 0.384 0.000 0.194 155 E C 2.290 178.908 176.600 0.030 0.000 0.997 155 E CA 1.420 57.908 56.400 0.147 0.000 0.801 155 E CB -0.495 29.289 29.700 0.141 0.000 0.746 155 E HN 0.399 nan 8.360 nan 0.000 0.450 156 Y N 1.219 121.397 120.300 -0.203 0.000 2.049 156 Y HA -0.244 4.550 4.550 0.407 0.000 0.277 156 Y C 2.038 177.782 175.900 -0.260 0.000 1.143 156 Y CA 2.059 59.957 58.100 -0.337 0.000 1.115 156 Y CB -0.505 37.376 38.460 -0.964 0.000 0.975 156 Y HN 0.029 nan 8.280 nan 0.000 0.487 157 L N -0.649 120.415 121.223 -0.265 0.000 2.043 157 L HA -0.308 4.262 4.340 0.384 0.000 0.212 157 L C 2.499 179.252 176.870 -0.196 0.000 1.075 157 L CA 1.640 56.320 54.840 -0.267 0.000 0.752 157 L CB -0.855 41.198 42.059 -0.009 0.000 0.891 157 L HN 0.354 nan 8.230 nan 0.000 0.432 158 H N -0.644 118.317 119.070 -0.181 0.000 2.423 158 H HA -0.085 4.707 4.556 0.393 0.000 0.297 158 H C 2.602 177.820 175.328 -0.183 0.000 1.075 158 H CA 1.272 57.226 56.048 -0.156 0.000 1.342 158 H CB -0.460 29.278 29.762 -0.040 0.000 1.395 158 H HN 0.400 nan 8.280 nan 0.000 0.530 159 S N 0.189 115.836 115.700 -0.089 0.000 2.442 159 S HA -0.079 4.621 4.470 0.384 0.000 0.236 159 S C 1.617 176.048 174.600 -0.282 0.000 1.007 159 S CA 0.668 58.773 58.200 -0.157 0.000 0.965 159 S CB -0.258 62.851 63.200 -0.151 0.000 0.773 159 S HN 0.094 nan 8.310 nan 0.000 0.504 160 L N 2.059 123.011 121.223 -0.451 0.000 2.611 160 L HA 0.291 4.861 4.340 0.384 0.000 0.229 160 L C 0.167 176.740 176.870 -0.495 0.000 1.137 160 L CA 0.277 54.727 54.840 -0.650 0.000 0.901 160 L CB -1.166 40.182 42.059 -1.186 0.000 1.098 160 L HN 0.269 nan 8.230 nan 0.000 0.456 161 D N -0.382 119.838 120.400 -0.300 0.000 2.837 161 D HA -0.235 4.635 4.640 0.384 0.000 0.230 161 D C 0.074 176.250 176.300 -0.207 0.000 1.152 161 D CA 0.561 54.428 54.000 -0.222 0.000 0.736 161 D CB -1.345 39.334 40.800 -0.200 0.000 1.084 161 D HN 0.278 nan 8.370 nan 0.000 0.429 162 L N 0.871 121.981 121.223 -0.187 0.000 2.307 162 L HA 0.569 5.139 4.340 0.384 0.000 0.282 162 L C 0.967 177.851 176.870 0.023 0.000 1.051 162 L CA -0.949 53.844 54.840 -0.079 0.000 0.804 162 L CB 1.505 43.525 42.059 -0.066 0.000 1.197 162 L HN 0.042 nan 8.230 nan 0.000 0.431 163 I N -1.159 119.419 120.570 0.013 0.000 2.474 163 I HA 0.290 4.690 4.170 0.384 0.000 0.294 163 I C -0.264 175.900 176.117 0.079 0.000 1.005 163 I CA -0.652 60.646 61.300 -0.004 0.000 1.113 163 I CB 1.820 39.773 38.000 -0.077 0.000 1.289 163 I HN 0.599 nan 8.210 nan 0.000 0.436 164 Y N 6.125 126.361 120.300 -0.107 0.000 2.266 164 Y HA 0.259 5.058 4.550 0.416 0.000 0.294 164 Y C 1.498 177.370 175.900 -0.047 0.000 1.127 164 Y CA 0.999 59.045 58.100 -0.089 0.000 1.140 164 Y CB 0.258 38.653 38.460 -0.110 0.000 1.071 164 Y HN 0.780 nan 8.280 nan 0.000 0.525 165 R N -0.202 120.163 120.500 -0.225 0.000 3.954 165 R HA -0.220 4.351 4.340 0.384 0.000 0.422 165 R C -0.709 175.407 176.300 -0.306 0.000 1.091 165 R CA 1.107 57.079 56.100 -0.214 0.000 1.168 165 R CB -2.139 28.080 30.300 -0.134 0.000 1.752 165 R HN 0.412 nan 8.270 nan 0.000 0.547 166 D N 0.261 120.350 120.400 -0.518 0.000 3.078 166 D HA 0.152 5.022 4.640 0.384 0.000 0.363 166 D C -0.949 175.300 176.300 -0.085 0.000 1.391 166 D CA -0.445 53.365 54.000 -0.317 0.000 0.754 166 D CB 0.383 41.029 40.800 -0.258 0.000 1.238 166 D HN 0.062 nan 8.370 nan 0.000 0.500 167 L N 2.252 123.588 121.223 0.188 0.000 2.462 167 L HA 0.311 4.881 4.340 0.384 0.000 0.272 167 L C -0.097 176.610 176.870 -0.271 0.000 1.166 167 L CA 0.873 55.872 54.840 0.265 0.000 0.880 167 L CB -0.118 42.206 42.059 0.442 0.000 1.142 167 L HN 0.226 nan 8.230 nan 0.000 0.473 168 K N 2.930 123.165 120.400 -0.275 0.000 2.625 168 K HA 0.414 4.964 4.320 0.384 0.000 0.284 168 K C -2.823 173.711 176.600 -0.110 0.000 0.984 168 K CA -1.443 54.521 56.287 -0.539 0.000 0.865 168 K CB 0.741 32.866 32.500 -0.626 0.000 1.468 168 K HN 0.032 nan 8.250 nan 0.000 0.407 169 P HA -0.152 nan 4.420 nan 0.000 0.219 169 P C 0.307 177.692 177.300 0.143 0.000 1.146 169 P CA 1.289 64.461 63.100 0.121 0.000 0.808 169 P CB 0.158 31.985 31.700 0.212 0.000 0.779 170 E N -0.845 119.398 120.200 0.071 0.000 2.204 170 E HA -0.127 4.453 4.350 0.384 0.000 0.195 170 E C 1.089 177.720 176.600 0.051 0.000 0.990 170 E CA 0.910 57.307 56.400 -0.005 0.000 0.821 170 E CB -0.627 28.967 29.700 -0.177 0.000 0.750 170 E HN 0.268 nan 8.360 nan 0.000 0.477 171 N N -0.287 118.449 118.700 0.059 0.000 2.230 171 N HA 0.126 5.096 4.740 0.384 0.000 0.202 171 N C -0.713 174.863 175.510 0.110 0.000 1.119 171 N CA 0.148 53.263 53.050 0.107 0.000 0.851 171 N CB 0.612 39.188 38.487 0.148 0.000 0.990 171 N HN 0.097 nan 8.380 nan 0.000 0.497 172 L N 1.446 122.720 121.223 0.084 0.000 2.295 172 L HA 0.460 5.031 4.340 0.384 0.000 0.281 172 L C -0.342 176.573 176.870 0.075 0.000 1.018 172 L CA -0.485 54.388 54.840 0.054 0.000 0.841 172 L CB 1.335 43.388 42.059 -0.011 0.000 1.218 172 L HN -0.219 nan 8.230 nan 0.000 0.424 173 L N 3.995 125.280 121.223 0.103 0.000 2.357 173 L HA 0.492 5.062 4.340 0.384 0.000 0.273 173 L C -0.161 176.759 176.870 0.084 0.000 1.080 173 L CA -0.776 54.135 54.840 0.119 0.000 0.803 173 L CB 1.586 43.741 42.059 0.160 0.000 1.174 173 L HN 0.377 nan 8.230 nan 0.000 0.443 174 I N 1.509 122.128 120.570 0.081 0.000 2.336 174 I HA 0.206 4.606 4.170 0.384 0.000 0.292 174 I C -0.114 176.019 176.117 0.027 0.000 0.991 174 I CA -0.668 60.677 61.300 0.076 0.000 1.227 174 I CB 0.953 39.014 38.000 0.102 0.000 1.366 174 I HN 0.575 nan 8.210 nan 0.000 0.466 175 D N 4.888 125.318 120.400 0.050 0.000 2.451 175 D HA 0.110 4.980 4.640 0.384 0.000 0.259 175 D C 0.625 176.872 176.300 -0.089 0.000 1.201 175 D CA -0.398 53.587 54.000 -0.025 0.000 1.028 175 D CB 0.675 41.493 40.800 0.029 0.000 1.095 175 D HN 0.460 nan 8.370 nan 0.000 0.539 176 Q N -1.378 118.320 119.800 -0.170 0.000 2.226 176 Q HA -0.165 4.405 4.340 0.384 0.000 0.204 176 Q C 1.269 177.221 176.000 -0.080 0.000 0.975 176 Q CA 1.263 56.931 55.803 -0.224 0.000 0.866 176 Q CB -0.051 28.547 28.738 -0.233 0.000 0.915 176 Q HN 0.448 nan 8.270 nan 0.000 0.440 177 Q N -1.357 118.456 119.800 0.022 0.000 2.360 177 Q HA 0.144 4.714 4.340 0.384 0.000 0.202 177 Q C 0.748 176.866 176.000 0.197 0.000 0.915 177 Q CA 0.608 56.480 55.803 0.115 0.000 0.943 177 Q CB 0.898 29.735 28.738 0.165 0.000 1.064 177 Q HN 0.463 nan 8.270 nan 0.000 0.511 178 G N -0.912 107.962 108.800 0.124 0.000 2.159 178 G HA2 -0.312 3.878 3.960 0.384 0.000 0.256 178 G HA3 -0.312 3.878 3.960 0.384 0.000 0.256 178 G C -0.345 174.736 174.900 0.300 0.000 0.977 178 G CA -0.161 45.013 45.100 0.123 0.000 0.652 178 G HN 0.291 nan 8.290 nan 0.000 0.531 179 Y N -0.175 120.279 120.300 0.256 0.000 2.374 179 Y HA 0.651 5.397 4.550 0.327 0.000 0.322 179 Y C 1.117 177.115 175.900 0.163 0.000 1.275 179 Y CA -1.270 56.982 58.100 0.252 0.000 1.307 179 Y CB 0.592 39.197 38.460 0.242 0.000 1.282 179 Y HN 0.021 nan 8.280 nan 0.000 0.509 180 I N 2.300 122.999 120.570 0.214 0.000 2.519 180 I HA 0.117 4.517 4.170 0.384 0.000 0.287 180 I C -0.281 175.970 176.117 0.223 0.000 1.047 180 I CA -0.826 60.539 61.300 0.108 0.000 1.381 180 I CB 0.687 38.661 38.000 -0.043 0.000 1.417 180 I HN 0.475 nan 8.210 nan 0.000 0.540 181 Q N 5.244 125.146 119.800 0.170 0.000 2.327 181 Q HA 0.379 4.950 4.340 0.384 0.000 0.270 181 Q C -0.883 175.220 176.000 0.171 0.000 1.022 181 Q CA -0.729 55.190 55.803 0.193 0.000 0.773 181 Q CB 2.598 31.433 28.738 0.162 0.000 1.251 181 Q HN 0.314 nan 8.270 nan 0.000 0.457 182 V N 2.471 122.498 119.914 0.189 0.000 2.572 182 V HA 0.244 4.594 4.120 0.384 0.000 0.291 182 V C 0.652 176.926 176.094 0.300 0.000 1.039 182 V CA 0.376 62.762 62.300 0.144 0.000 1.055 182 V CB 1.182 33.009 31.823 0.006 0.000 0.969 182 V HN 0.729 nan 8.190 nan 0.000 0.482 183 T N 2.077 116.791 114.554 0.267 0.000 2.858 183 T HA 0.459 5.039 4.350 0.384 0.000 0.285 183 T C -1.070 173.851 174.700 0.367 0.000 1.052 183 T CA -0.304 62.019 62.100 0.372 0.000 1.009 183 T CB 1.091 70.118 68.868 0.266 0.000 1.241 183 T HN 0.815 nan 8.240 nan 0.000 0.542 184 D N 0.718 121.355 120.400 0.394 0.000 3.187 184 D HA -0.131 4.740 4.640 0.384 0.000 0.244 184 D C -0.450 175.968 176.300 0.197 0.000 1.114 184 D CA 0.575 54.729 54.000 0.258 0.000 0.920 184 D CB -1.307 39.580 40.800 0.143 0.000 0.970 184 D HN 0.418 nan 8.370 nan 0.000 0.418 185 F N -0.153 119.919 119.950 0.203 0.000 2.663 185 F HA 0.281 5.017 4.527 0.348 0.000 0.299 185 F C 2.275 178.102 175.800 0.045 0.000 1.143 185 F CA 0.284 58.409 58.000 0.208 0.000 1.387 185 F CB 0.368 39.523 39.000 0.259 0.000 1.019 185 F HN 0.341 nan 8.300 nan 0.000 0.523 186 G N -0.621 108.177 108.800 -0.003 0.000 2.498 186 G HA2 -0.243 3.947 3.960 0.384 0.000 0.219 186 G HA3 -0.243 3.947 3.960 0.384 0.000 0.219 186 G C 1.073 175.619 174.900 -0.590 0.000 1.119 186 G CA 0.695 45.638 45.100 -0.261 0.000 0.766 186 G HN 0.347 nan 8.290 nan 0.000 0.552 187 F N 0.732 120.609 119.950 -0.121 0.000 2.661 187 F HA 0.576 5.331 4.527 0.380 0.000 0.306 187 F C 1.410 177.138 175.800 -0.120 0.000 1.094 187 F CA -1.167 56.701 58.000 -0.220 0.000 1.254 187 F CB 0.170 38.995 39.000 -0.293 0.000 1.040 187 F HN 0.132 nan 8.300 nan 0.000 0.562 188 A N 1.446 124.327 122.820 0.102 0.000 2.445 188 A HA 0.456 5.006 4.320 0.384 0.000 0.242 188 A C 0.235 177.959 177.584 0.233 0.000 1.075 188 A CA 0.051 52.212 52.037 0.206 0.000 0.777 188 A CB 0.326 19.602 19.000 0.459 0.000 1.013 188 A HN 0.293 nan 8.150 nan 0.000 0.493 189 K N 1.177 121.692 120.400 0.193 0.000 2.550 189 K HA 0.336 4.886 4.320 0.384 0.000 0.252 189 K C -0.970 175.689 176.600 0.098 0.000 0.943 189 K CA -0.567 55.829 56.287 0.181 0.000 0.806 189 K CB 1.586 34.181 32.500 0.158 0.000 1.289 189 K HN 0.790 nan 8.250 nan 0.000 0.435 190 R N 3.173 123.728 120.500 0.092 0.000 2.202 190 R HA 0.414 4.985 4.340 0.384 0.000 0.334 190 R C -1.484 174.803 176.300 -0.021 0.000 1.036 190 R CA -0.367 55.694 56.100 -0.065 0.000 0.878 190 R CB 1.160 31.258 30.300 -0.337 0.000 1.067 190 R HN 0.326 nan 8.270 nan 0.000 0.457 191 V N 5.575 125.448 119.914 -0.069 0.000 2.752 191 V HA 0.208 4.558 4.120 0.384 0.000 0.302 191 V C -0.126 175.911 176.094 -0.095 0.000 1.133 191 V CA -0.677 61.588 62.300 -0.059 0.000 0.919 191 V CB 2.072 33.851 31.823 -0.074 0.000 1.026 191 V HN 0.876 nan 8.190 nan 0.000 0.429 192 K N 3.413 123.771 120.400 -0.071 0.000 2.137 192 K HA 0.179 4.730 4.320 0.384 0.000 0.202 192 K C 1.122 177.670 176.600 -0.087 0.000 1.052 192 K CA 1.214 57.455 56.287 -0.076 0.000 0.961 192 K CB 0.331 32.803 32.500 -0.047 0.000 0.741 192 K HN 0.816 nan 8.250 nan 0.000 0.452 193 G N 0.998 109.747 108.800 -0.085 0.000 3.182 193 G HA2 0.202 4.392 3.960 0.384 0.000 0.167 193 G HA3 0.202 4.392 3.960 0.384 0.000 0.167 193 G C -0.114 174.660 174.900 -0.210 0.000 1.537 193 G CA -0.362 44.672 45.100 -0.109 0.000 1.046 193 G HN 0.054 nan 8.290 nan 0.000 0.580 194 R N -1.106 119.209 120.500 -0.307 0.000 2.596 194 R HA 0.620 5.190 4.340 0.384 0.000 0.267 194 R C -0.609 175.191 176.300 -0.834 0.000 1.026 194 R CA -0.289 55.445 56.100 -0.611 0.000 1.087 194 R CB 1.535 31.366 30.300 -0.781 0.000 1.132 194 R HN 0.456 nan 8.270 nan 0.000 0.531 195 T N -0.460 113.414 114.554 -1.132 0.000 2.838 195 T HA 0.537 5.117 4.350 0.384 0.000 0.292 195 T C -1.377 172.563 174.700 -1.266 0.000 1.113 195 T CA -0.635 60.902 62.100 -0.938 0.000 1.008 195 T CB 1.005 69.571 68.868 -0.503 0.000 1.259 195 T HN 0.446 nan 8.240 nan 0.000 0.520 199 C N 1.403 120.594 119.300 -0.183 0.000 3.311 199 C HA 1.035 5.725 4.460 0.384 0.000 0.325 199 C C 0.308 174.956 174.990 -0.570 0.000 1.352 199 C CA 0.278 59.035 59.018 -0.435 0.000 1.308 199 C CB 1.162 28.569 27.740 -0.555 0.000 1.619 199 C HN 1.746 nan 8.230 nan 0.000 0.469 200 G N 0.838 109.153 108.800 -0.809 0.000 2.331 200 G HA2 0.419 4.609 3.960 0.384 0.000 0.479 200 G HA3 0.419 4.609 3.960 0.384 0.000 0.479 200 G C -0.902 173.838 174.900 -0.268 0.000 1.262 200 G CA -0.128 44.655 45.100 -0.529 0.000 1.029 200 G HN 1.366 nan 8.290 nan 0.000 0.487 201 T N 2.545 117.045 114.554 -0.090 0.000 2.794 201 T HA 0.575 5.156 4.350 0.384 0.000 0.280 201 T C -1.310 173.480 174.700 0.150 0.000 0.987 201 T CA -0.686 61.433 62.100 0.032 0.000 0.993 201 T CB 2.130 71.022 68.868 0.040 0.000 0.939 201 T HN 0.278 nan 8.240 nan 0.000 0.449 202 P HA -0.159 nan 4.420 nan 0.000 0.217 202 P C 1.165 178.624 177.300 0.265 0.000 1.158 202 P CA 1.198 64.452 63.100 0.257 0.000 0.887 202 P CB 0.276 32.058 31.700 0.138 0.000 0.792 203 E N -2.595 117.774 120.200 0.282 0.000 2.268 203 E HA -0.146 4.434 4.350 0.384 0.000 0.195 203 E C 1.174 177.912 176.600 0.230 0.000 0.995 203 E CA 0.974 57.538 56.400 0.273 0.000 0.836 203 E CB -0.550 29.320 29.700 0.283 0.000 0.763 203 E HN 0.436 nan 8.360 nan 0.000 0.491 204 Y N -0.421 120.016 120.300 0.229 0.000 2.458 204 Y HA 0.240 5.023 4.550 0.388 0.000 0.256 204 Y C 0.147 176.206 175.900 0.265 0.000 1.159 204 Y CA -0.268 57.996 58.100 0.273 0.000 1.261 204 Y CB 0.377 38.951 38.460 0.191 0.000 1.119 204 Y HN -0.112 nan 8.280 nan 0.000 0.524 205 L N 1.052 122.411 121.223 0.228 0.000 2.410 205 L HA 0.295 4.866 4.340 0.384 0.000 0.273 205 L C 0.752 177.434 176.870 -0.314 0.000 1.144 205 L CA -0.650 54.161 54.840 -0.048 0.000 0.863 205 L CB 0.423 42.414 42.059 -0.114 0.000 1.140 205 L HN 0.097 nan 8.230 nan 0.000 0.463 206 A N 6.035 128.484 122.820 -0.619 0.000 2.425 206 A HA 0.290 4.840 4.320 0.384 0.000 0.242 206 A C -1.516 175.519 177.584 -0.916 0.000 1.077 206 A CA -1.056 50.226 52.037 -1.260 0.000 0.781 206 A CB 0.014 18.508 19.000 -0.844 0.000 1.020 206 A HN 0.606 nan 8.150 nan 0.000 0.494 207 P HA -0.211 nan 4.420 nan 0.000 0.215 207 P C 1.303 178.353 177.300 -0.417 0.000 1.153 207 P CA 1.682 64.417 63.100 -0.609 0.000 0.853 207 P CB 0.019 31.393 31.700 -0.543 0.000 0.788 208 E N 0.157 120.125 120.200 -0.387 0.000 2.204 208 E HA -0.154 4.426 4.350 0.384 0.000 0.195 208 E C 1.920 178.366 176.600 -0.257 0.000 0.990 208 E CA 1.131 57.384 56.400 -0.246 0.000 0.821 208 E CB -1.150 28.454 29.700 -0.161 0.000 0.750 208 E HN 0.295 nan 8.360 nan 0.000 0.477 209 I N 0.933 121.236 120.570 -0.446 0.000 2.233 209 I HA -0.199 4.202 4.170 0.384 0.000 0.243 209 I C 2.632 178.560 176.117 -0.314 0.000 1.093 209 I CA 0.823 61.835 61.300 -0.479 0.000 1.380 209 I CB -0.237 37.342 38.000 -0.702 0.000 1.067 209 I HN -0.020 nan 8.210 nan 0.000 0.413 210 I N 0.627 120.974 120.570 -0.372 0.000 2.264 210 I HA -0.286 4.114 4.170 0.384 0.000 0.248 210 I C 1.956 177.929 176.117 -0.239 0.000 1.111 210 I CA 1.512 62.589 61.300 -0.373 0.000 1.382 210 I CB -0.199 37.558 38.000 -0.405 0.000 1.060 210 I HN 0.208 nan 8.210 nan 0.000 0.418 211 L N -0.144 120.967 121.223 -0.186 0.000 2.612 211 L HA 0.117 4.687 4.340 0.384 0.000 0.230 211 L C 0.768 177.611 176.870 -0.046 0.000 1.140 211 L CA -0.057 54.716 54.840 -0.111 0.000 0.896 211 L CB -0.228 41.767 42.059 -0.106 0.000 1.065 211 L HN 0.137 nan 8.230 nan 0.000 0.447 212 S N -0.075 115.611 115.700 -0.023 0.000 3.682 212 S HA -0.200 4.501 4.470 0.384 0.000 0.354 212 S C 1.294 175.982 174.600 0.147 0.000 1.034 212 S CA 0.680 58.928 58.200 0.079 0.000 1.084 212 S CB -1.048 62.185 63.200 0.056 0.000 0.903 212 S HN 0.485 nan 8.310 nan 0.000 0.470 213 K N 0.631 121.098 120.400 0.111 0.000 2.356 213 K HA 0.273 4.823 4.320 0.384 0.000 0.195 213 K C 1.114 177.779 176.600 0.108 0.000 1.037 213 K CA 0.654 57.001 56.287 0.099 0.000 1.014 213 K CB 0.280 32.792 32.500 0.019 0.000 0.815 213 K HN 0.817 nan 8.250 nan 0.000 0.507 214 G N 1.537 110.339 108.800 0.004 0.000 2.981 214 G HA2 -0.246 3.944 3.960 0.384 0.000 0.686 214 G HA3 -0.246 3.944 3.960 0.384 0.000 0.686 214 G C -0.837 173.851 174.900 -0.353 0.000 1.068 214 G CA -0.151 44.551 45.100 -0.663 0.000 0.806 214 G HN 0.303 nan 8.290 nan 0.000 0.568 215 Y N 0.237 120.216 120.300 -0.534 0.000 2.689 215 Y HA 0.851 5.630 4.550 0.382 0.000 0.333 215 Y C -0.180 175.530 175.900 -0.317 0.000 1.190 215 Y CA -0.922 56.980 58.100 -0.331 0.000 1.063 215 Y CB 0.923 39.227 38.460 -0.261 0.000 1.294 215 Y HN 1.077 nan 8.280 nan 0.000 0.466 216 N N -0.869 117.819 118.700 -0.019 0.000 3.513 216 N HA 0.278 5.249 4.740 0.384 0.000 0.351 216 N C 0.063 175.538 175.510 -0.058 0.000 1.624 216 N CA -0.803 52.177 53.050 -0.116 0.000 0.712 216 N CB 0.261 38.665 38.487 -0.139 0.000 2.106 216 N HN 0.558 nan 8.380 nan 0.000 0.649 217 K N -0.313 119.969 120.400 -0.196 0.000 2.281 217 K HA -0.028 4.522 4.320 0.384 0.000 0.203 217 K C 1.641 178.109 176.600 -0.220 0.000 1.046 217 K CA 1.393 57.431 56.287 -0.414 0.000 0.938 217 K CB -0.906 31.135 32.500 -0.764 0.000 0.737 217 K HN 0.615 nan 8.250 nan 0.000 0.458 218 A N 2.016 124.849 122.820 0.022 0.000 2.070 218 A HA -0.116 4.434 4.320 0.384 0.000 0.220 218 A C 2.442 180.141 177.584 0.192 0.000 1.159 218 A CA 1.573 53.749 52.037 0.231 0.000 0.656 218 A CB -0.817 18.303 19.000 0.200 0.000 0.800 218 A HN 0.219 nan 8.150 nan 0.000 0.453 219 V N -2.003 117.940 119.914 0.048 0.000 2.594 219 V HA -0.219 4.131 4.120 0.384 0.000 0.253 219 V C 1.633 177.766 176.094 0.064 0.000 1.069 219 V CA 2.472 64.778 62.300 0.010 0.000 1.082 219 V CB -0.768 30.947 31.823 -0.180 0.000 0.680 219 V HN 0.395 nan 8.190 nan 0.000 0.469 220 D N -0.222 120.110 120.400 -0.113 0.000 2.178 220 D HA -0.099 4.771 4.640 0.384 0.000 0.202 220 D C 1.790 178.084 176.300 -0.011 0.000 0.974 220 D CA 1.682 55.511 54.000 -0.285 0.000 0.841 220 D CB -0.286 39.922 40.800 -0.986 0.000 0.953 220 D HN 0.747 nan 8.370 nan 0.000 0.478 221 W N 0.409 121.891 121.300 0.304 0.000 2.418 221 W HA -0.047 4.844 4.660 0.385 0.000 0.292 221 W C 2.372 179.095 176.519 0.340 0.000 1.213 221 W CA -0.326 57.232 57.345 0.354 0.000 1.283 221 W CB -0.472 29.167 29.460 0.298 0.000 1.119 221 W HN 0.034 nan 8.180 nan 0.000 0.542 222 W N 1.677 123.186 121.300 0.348 0.000 2.318 222 W HA -0.294 4.595 4.660 0.382 0.000 0.313 222 W C 2.019 178.683 176.519 0.242 0.000 1.221 222 W CA 2.713 60.201 57.345 0.238 0.000 1.266 222 W CB -0.945 28.598 29.460 0.139 0.000 1.150 222 W HN -0.076 nan 8.180 nan 0.000 0.496 223 A N 0.811 123.948 122.820 0.527 0.000 1.972 223 A HA -0.198 4.352 4.320 0.384 0.000 0.219 223 A C 1.977 179.818 177.584 0.429 0.000 1.169 223 A CA 1.711 54.056 52.037 0.514 0.000 0.635 223 A CB -1.097 18.223 19.000 0.534 0.000 0.810 223 A HN 0.363 nan 8.150 nan 0.000 0.446 224 L N 0.156 121.636 121.223 0.428 0.000 2.083 224 L HA 0.005 4.575 4.340 0.384 0.000 0.209 224 L C 2.325 179.331 176.870 0.227 0.000 1.083 224 L CA 2.224 57.291 54.840 0.378 0.000 0.752 224 L CB -1.096 41.268 42.059 0.509 0.000 0.899 224 L HN 0.278 nan 8.230 nan 0.000 0.433 225 G N -0.767 108.103 108.800 0.117 0.000 2.446 225 G HA2 -0.239 3.951 3.960 0.384 0.000 0.217 225 G HA3 -0.239 3.951 3.960 0.384 0.000 0.217 225 G C 1.520 176.346 174.900 -0.122 0.000 1.168 225 G CA 1.276 46.334 45.100 -0.070 0.000 0.771 225 G HN 0.339 nan 8.290 nan 0.000 0.551 226 V N 0.730 120.514 119.914 -0.216 0.000 2.343 226 V HA -0.154 4.196 4.120 0.384 0.000 0.247 226 V C 2.699 178.743 176.094 -0.084 0.000 1.051 226 V CA 1.715 63.825 62.300 -0.316 0.000 1.036 226 V CB -0.546 30.925 31.823 -0.587 0.000 0.654 226 V HN 0.350 nan 8.190 nan 0.000 0.451 227 L N -0.144 121.201 121.223 0.204 0.000 2.017 227 L HA -0.135 4.435 4.340 0.384 0.000 0.208 227 L C 2.182 179.171 176.870 0.198 0.000 1.073 227 L CA 1.932 56.981 54.840 0.349 0.000 0.745 227 L CB -0.424 41.863 42.059 0.380 0.000 0.894 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 I N -1.822 118.825 120.570 0.129 0.000 2.226 228 I HA -0.321 4.079 4.170 0.384 0.000 0.245 228 I C 2.345 178.454 176.117 -0.013 0.000 1.100 228 I CA 1.405 62.725 61.300 0.034 0.000 1.374 228 I CB -0.449 37.483 38.000 -0.112 0.000 1.057 228 I HN 0.334 nan 8.210 nan 0.000 0.413 229 Y N 1.696 121.935 120.300 -0.102 0.000 2.128 229 Y HA -0.340 4.438 4.550 0.381 0.000 0.284 229 Y C 2.589 178.479 175.900 -0.018 0.000 1.154 229 Y CA 2.267 60.364 58.100 -0.004 0.000 1.149 229 Y CB -0.258 38.176 38.460 -0.043 0.000 0.976 229 Y HN 0.201 nan 8.280 nan 0.000 0.505 230 E N -0.573 119.762 120.200 0.225 0.000 2.106 230 E HA -0.200 4.381 4.350 0.384 0.000 0.192 230 E C 2.187 178.767 176.600 -0.033 0.000 0.984 230 E CA 1.249 57.715 56.400 0.110 0.000 0.806 230 E CB -0.183 29.609 29.700 0.154 0.000 0.750 230 E HN 0.535 nan 8.360 nan 0.000 0.458 231 M N 0.163 119.762 119.600 -0.002 0.000 2.086 231 M HA -0.150 4.560 4.480 0.384 0.000 0.261 231 M C 2.388 178.624 176.300 -0.106 0.000 1.067 231 M CA 1.757 57.005 55.300 -0.087 0.000 1.116 231 M CB -0.126 32.578 32.600 0.173 0.000 1.348 231 M HN 0.231 nan 8.290 nan 0.000 0.407 232 A N -0.591 122.209 122.820 -0.033 0.000 2.021 232 A HA 0.243 4.793 4.320 0.384 0.000 0.216 232 A C 2.155 179.842 177.584 0.172 0.000 1.163 232 A CA 1.299 53.351 52.037 0.025 0.000 0.676 232 A CB -0.453 18.389 19.000 -0.264 0.000 0.818 232 A HN 0.479 nan 8.150 nan 0.000 0.453 233 A N -2.076 120.712 122.820 -0.054 0.000 2.044 233 A HA 0.425 4.975 4.320 0.384 0.000 0.213 233 A C 1.948 179.286 177.584 -0.409 0.000 1.169 233 A CA 1.284 53.089 52.037 -0.386 0.000 0.724 233 A CB -0.539 17.773 19.000 -1.147 0.000 0.840 233 A HN 1.721 nan 8.150 nan 0.000 0.463 234 G N -2.096 106.529 108.800 -0.291 0.000 2.205 234 G HA2 -0.293 3.898 3.960 0.384 0.000 0.261 234 G HA3 -0.293 3.898 3.960 0.384 0.000 0.261 234 G C 0.098 174.953 174.900 -0.074 0.000 0.980 234 G CA 0.857 45.842 45.100 -0.192 0.000 0.632 234 G HN 1.540 nan 8.290 nan 0.000 0.533 235 Y N -1.594 118.706 120.300 -0.000 0.000 2.562 235 Y HA 0.816 5.597 4.550 0.386 0.000 0.345 235 Y C -2.781 173.230 175.900 0.185 0.000 1.045 235 Y CA -2.975 55.124 58.100 -0.002 0.000 1.028 235 Y CB 0.870 39.260 38.460 -0.117 0.000 1.297 235 Y HN 0.072 nan 8.280 nan 0.000 0.463 236 P HA 0.165 nan 4.420 nan 0.000 0.274 236 P C -2.242 175.013 177.300 -0.076 0.000 1.246 236 P CA -1.657 61.500 63.100 0.095 0.000 0.795 236 P CB 1.379 33.116 31.700 0.062 0.000 1.006 237 P HA -0.036 nan 4.420 nan 0.000 0.220 237 P C -0.257 176.418 177.300 -1.043 0.000 1.148 237 P CA 1.449 63.616 63.100 -1.555 0.000 0.803 237 P CB 0.014 30.393 31.700 -2.203 0.000 0.782 238 F N 1.000 120.864 119.950 -0.143 0.000 2.553 238 F HA 0.467 5.224 4.527 0.383 0.000 0.335 238 F C -0.062 175.769 175.800 0.052 0.000 1.148 238 F CA -1.393 56.548 58.000 -0.098 0.000 0.963 238 F CB 1.016 39.979 39.000 -0.062 0.000 1.217 238 F HN -0.202 nan 8.300 nan 0.000 0.441 239 F N 0.846 120.847 119.950 0.084 0.000 2.631 239 F HA 1.013 5.771 4.527 0.384 0.000 0.308 239 F C -0.958 174.850 175.800 0.012 0.000 1.097 239 F CA -1.513 56.515 58.000 0.047 0.000 0.952 239 F CB 1.480 40.506 39.000 0.042 0.000 1.307 239 F HN 0.722 nan 8.300 nan 0.000 0.450 240 A N 1.608 124.552 122.820 0.207 0.000 2.483 240 A HA 0.454 5.005 4.320 0.384 0.000 0.294 240 A C -0.611 177.038 177.584 0.108 0.000 1.077 240 A CA -0.467 51.621 52.037 0.086 0.000 0.633 240 A CB 0.471 19.443 19.000 -0.047 0.000 1.318 240 A HN 0.707 nan 8.150 nan 0.000 0.455 241 D N 0.169 120.602 120.400 0.055 0.000 2.194 241 D HA 0.037 4.907 4.640 0.384 0.000 0.204 241 D C -0.062 176.241 176.300 0.004 0.000 0.964 241 D CA 1.379 55.403 54.000 0.040 0.000 0.846 241 D CB 0.284 41.100 40.800 0.026 0.000 0.962 241 D HN 0.390 nan 8.370 nan 0.000 0.490 242 Q N -0.535 119.246 119.800 -0.032 0.000 2.365 242 Q HA 0.272 4.842 4.340 0.384 0.000 0.269 242 Q C -1.884 174.021 176.000 -0.159 0.000 1.061 242 Q CA -2.014 53.747 55.803 -0.070 0.000 0.816 242 Q CB 1.778 30.478 28.738 -0.062 0.000 1.325 242 Q HN -0.178 nan 8.270 nan 0.000 0.446 243 P HA -0.206 nan 4.420 nan 0.000 0.217 243 P C 1.361 178.133 177.300 -0.880 0.000 1.158 243 P CA 1.284 64.065 63.100 -0.532 0.000 0.887 243 P CB 0.221 31.695 31.700 -0.376 0.000 0.792 244 I N -0.681 119.616 120.570 -0.454 0.000 2.264 244 I HA -0.328 4.072 4.170 0.384 0.000 0.248 244 I C 1.904 177.901 176.117 -0.200 0.000 1.111 244 I CA 1.772 62.922 61.300 -0.251 0.000 1.382 244 I CB -0.226 37.750 38.000 -0.041 0.000 1.060 244 I HN 0.036 nan 8.210 nan 0.000 0.418 245 Q N 0.481 120.171 119.800 -0.184 0.000 2.167 245 Q HA -0.150 4.420 4.340 0.384 0.000 0.202 245 Q C 2.208 178.125 176.000 -0.138 0.000 0.970 245 Q CA 1.466 57.195 55.803 -0.124 0.000 0.855 245 Q CB -0.073 28.608 28.738 -0.095 0.000 0.911 245 Q HN 0.558 nan 8.270 nan 0.000 0.438 246 I N -0.017 120.425 120.570 -0.213 0.000 2.179 246 I HA -0.281 4.119 4.170 0.384 0.000 0.242 246 I C 1.807 177.866 176.117 -0.097 0.000 1.088 246 I CA 1.133 62.345 61.300 -0.146 0.000 1.357 246 I CB -0.336 37.568 38.000 -0.161 0.000 1.051 246 I HN 0.159 nan 8.210 nan 0.000 0.409 247 Y N 1.344 121.598 120.300 -0.078 0.000 2.165 247 Y HA -0.221 4.558 4.550 0.382 0.000 0.286 247 Y C 2.543 178.351 175.900 -0.154 0.000 1.155 247 Y CA 0.777 58.801 58.100 -0.126 0.000 1.164 247 Y CB -1.163 37.238 38.460 -0.099 0.000 0.978 247 Y HN 0.266 nan 8.280 nan 0.000 0.513 248 E N 0.360 120.575 120.200 0.025 0.000 2.058 248 E HA -0.216 4.364 4.350 0.384 0.000 0.194 248 E C 2.089 178.637 176.600 -0.086 0.000 0.997 248 E CA 1.434 57.815 56.400 -0.032 0.000 0.801 248 E CB -0.218 29.461 29.700 -0.034 0.000 0.746 248 E HN 0.486 nan 8.360 nan 0.000 0.450 249 K N 0.496 120.834 120.400 -0.104 0.000 2.063 249 K HA -0.144 4.406 4.320 0.384 0.000 0.208 249 K C 2.204 178.579 176.600 -0.374 0.000 1.048 249 K CA 1.123 57.333 56.287 -0.127 0.000 0.928 249 K CB -0.180 32.315 32.500 -0.008 0.000 0.713 249 K HN 0.128 nan 8.250 nan 0.000 0.442 250 I N 0.954 121.178 120.570 -0.576 0.000 2.179 250 I HA -0.252 4.149 4.170 0.384 0.000 0.242 250 I C 2.389 178.257 176.117 -0.416 0.000 1.088 250 I CA 1.084 61.880 61.300 -0.840 0.000 1.357 250 I CB -0.385 37.286 38.000 -0.549 0.000 1.051 250 I HN 0.028 nan 8.210 nan 0.000 0.409 251 V N -1.430 118.326 119.914 -0.263 0.000 2.548 251 V HA -0.170 4.180 4.120 0.384 0.000 0.249 251 V C 2.542 178.566 176.094 -0.117 0.000 1.055 251 V CA 1.726 63.916 62.300 -0.185 0.000 1.065 251 V CB -1.052 30.686 31.823 -0.142 0.000 0.681 251 V HN 0.537 nan 8.190 nan 0.000 0.462 252 S N 1.433 117.070 115.700 -0.105 0.000 2.419 252 S HA 0.043 4.743 4.470 0.384 0.000 0.235 252 S C 1.879 176.469 174.600 -0.016 0.000 1.019 252 S CA 1.407 59.576 58.200 -0.052 0.000 0.982 252 S CB -1.135 62.040 63.200 -0.043 0.000 0.789 252 S HN 2.193 nan 8.310 nan 0.000 0.490 253 G N 0.814 109.614 108.800 0.000 0.000 2.225 253 G HA2 -0.231 3.959 3.960 0.384 0.000 0.264 253 G HA3 -0.231 3.959 3.960 0.384 0.000 0.264 253 G C -0.246 174.709 174.900 0.092 0.000 1.060 253 G CA 0.305 45.454 45.100 0.082 0.000 0.833 253 G HN 0.636 nan 8.290 nan 0.000 0.498 254 K N -0.111 120.350 120.400 0.102 0.000 2.535 254 K HA 0.571 5.121 4.320 0.384 0.000 0.253 254 K C -0.530 176.107 176.600 0.063 0.000 0.953 254 K CA -0.703 55.619 56.287 0.058 0.000 0.863 254 K CB 2.604 35.116 32.500 0.020 0.000 1.111 254 K HN 0.058 nan 8.250 nan 0.000 0.431 255 V N 3.681 123.542 119.914 -0.088 0.000 2.540 255 V HA 0.452 4.802 4.120 0.384 0.000 0.302 255 V C -0.259 175.515 176.094 -0.533 0.000 1.035 255 V CA -0.926 61.163 62.300 -0.351 0.000 0.873 255 V CB 1.887 33.401 31.823 -0.515 0.000 0.992 255 V HN 0.661 nan 8.190 nan 0.000 0.428 256 R N 3.094 123.297 120.500 -0.496 0.000 2.532 256 R HA 0.653 5.223 4.340 0.384 0.000 0.295 256 R C -1.511 174.482 176.300 -0.513 0.000 0.968 256 R CA -0.445 55.401 56.100 -0.424 0.000 0.916 256 R CB 1.766 31.954 30.300 -0.187 0.000 1.124 256 R HN 0.510 nan 8.270 nan 0.000 0.463 257 F N 2.077 121.969 119.950 -0.097 0.000 2.450 257 F HA 0.386 5.142 4.527 0.382 0.000 0.332 257 F C -1.604 173.884 175.800 -0.521 0.000 1.093 257 F CA -2.847 54.935 58.000 -0.363 0.000 1.003 257 F CB 0.639 39.481 39.000 -0.264 0.000 1.151 257 F HN 0.267 nan 8.300 nan 0.000 0.474 258 P HA 0.007 nan 4.420 nan 0.000 0.265 258 P C 0.709 177.742 177.300 -0.445 0.000 1.187 258 P CA 0.177 62.908 63.100 -0.614 0.000 0.766 258 P CB 0.598 31.659 31.700 -1.065 0.000 0.820 259 S N 1.804 117.405 115.700 -0.164 0.000 2.419 259 S HA -0.262 4.438 4.470 0.384 0.000 0.235 259 S C 1.486 176.082 174.600 -0.007 0.000 1.019 259 S CA 1.633 59.804 58.200 -0.048 0.000 0.982 259 S CB -1.347 61.865 63.200 0.021 0.000 0.789 259 S HN 0.739 nan 8.310 nan 0.000 0.490 260 H N -1.246 117.825 119.070 0.003 0.000 2.551 260 H HA 0.384 5.170 4.556 0.382 0.000 0.266 260 H C -0.038 175.399 175.328 0.181 0.000 0.977 260 H CA -0.448 55.642 56.048 0.070 0.000 1.163 260 H CB -0.515 29.284 29.762 0.062 0.000 1.381 260 H HN 0.263 nan 8.280 nan 0.000 0.581 261 F N 3.146 122.874 119.950 -0.371 0.000 2.538 261 F HA 0.100 4.858 4.527 0.385 0.000 0.371 261 F C 0.971 176.670 175.800 -0.169 0.000 1.087 261 F CA -0.881 56.937 58.000 -0.303 0.000 1.250 261 F CB 0.348 39.103 39.000 -0.407 0.000 1.110 261 F HN 0.300 nan 8.300 nan 0.000 0.570 262 S N 1.382 117.092 115.700 0.015 0.000 2.579 262 S HA 0.079 4.780 4.470 0.384 0.000 0.275 262 S C 1.189 175.754 174.600 -0.059 0.000 1.345 262 S CA -0.157 58.046 58.200 0.006 0.000 1.031 262 S CB 0.885 64.117 63.200 0.054 0.000 0.892 262 S HN 0.670 nan 8.310 nan 0.000 0.529 263 S N 1.046 116.726 115.700 -0.034 0.000 2.423 263 S HA -0.121 4.579 4.470 0.384 0.000 0.231 263 S C 1.012 175.569 174.600 -0.072 0.000 1.014 263 S CA 0.951 59.113 58.200 -0.064 0.000 0.965 263 S CB -0.601 62.582 63.200 -0.029 0.000 0.785 263 S HN 0.772 nan 8.310 nan 0.000 0.495 264 D N 1.492 121.889 120.400 -0.005 0.000 2.117 264 D HA 0.003 4.873 4.640 0.384 0.000 0.198 264 D C 1.856 178.126 176.300 -0.049 0.000 0.982 264 D CA 0.703 54.753 54.000 0.084 0.000 0.828 264 D CB -0.461 40.464 40.800 0.209 0.000 0.967 264 D HN 0.344 nan 8.370 nan 0.000 0.464 265 L N 1.404 122.444 121.223 -0.305 0.000 2.056 265 L HA -0.113 4.458 4.340 0.384 0.000 0.207 265 L C 1.861 178.290 176.870 -0.736 0.000 1.078 265 L CA 1.757 56.060 54.840 -0.895 0.000 0.749 265 L CB -0.384 41.024 42.059 -1.085 0.000 0.901 265 L HN -0.142 nan 8.230 nan 0.000 0.433 266 K N -0.623 119.422 120.400 -0.592 0.000 2.097 266 K HA -0.227 4.323 4.320 0.384 0.000 0.206 266 K C 1.828 178.082 176.600 -0.577 0.000 1.049 266 K CA 1.709 57.496 56.287 -0.833 0.000 0.933 266 K CB -0.270 31.787 32.500 -0.738 0.000 0.717 266 K HN 0.467 nan 8.250 nan 0.000 0.442 267 D N 0.992 121.202 120.400 -0.318 0.000 2.144 267 D HA -0.124 4.746 4.640 0.384 0.000 0.200 267 D C 1.873 178.014 176.300 -0.265 0.000 0.978 267 D CA 0.526 54.429 54.000 -0.162 0.000 0.833 267 D CB 0.097 40.911 40.800 0.024 0.000 0.961 267 D HN 0.027 nan 8.370 nan 0.000 0.470 268 L N 0.172 121.124 121.223 -0.451 0.000 2.012 268 L HA -0.158 4.412 4.340 0.384 0.000 0.210 268 L C 2.278 178.851 176.870 -0.496 0.000 1.073 268 L CA 1.233 55.614 54.840 -0.765 0.000 0.748 268 L CB -0.314 41.261 42.059 -0.807 0.000 0.891 268 L HN 0.259 nan 8.230 nan 0.000 0.431 269 L N -0.831 120.148 121.223 -0.407 0.000 2.141 269 L HA -0.212 4.358 4.340 0.384 0.000 0.209 269 L C 2.675 179.494 176.870 -0.085 0.000 1.094 269 L CA 0.863 55.581 54.840 -0.203 0.000 0.763 269 L CB -0.432 41.596 42.059 -0.053 0.000 0.908 269 L HN 0.245 nan 8.230 nan 0.000 0.437 270 R N 0.418 120.864 120.500 -0.091 0.000 2.120 270 R HA -0.130 4.440 4.340 0.384 0.000 0.234 270 R C 1.873 178.119 176.300 -0.091 0.000 1.123 270 R CA 1.609 57.711 56.100 0.002 0.000 0.975 270 R CB -0.093 30.209 30.300 0.003 0.000 0.866 270 R HN 0.434 nan 8.270 nan 0.000 0.446 271 N N -0.885 117.654 118.700 -0.268 0.000 2.376 271 N HA -0.005 4.965 4.740 0.384 0.000 0.177 271 N C 1.230 176.652 175.510 -0.147 0.000 1.024 271 N CA 0.547 53.375 53.050 -0.370 0.000 0.893 271 N CB 0.224 38.014 38.487 -1.161 0.000 0.980 271 N HN 0.131 nan 8.380 nan 0.000 0.439 272 L N 0.119 121.272 121.223 -0.117 0.000 2.202 272 L HA 0.108 4.678 4.340 0.384 0.000 0.205 272 L C 0.736 177.598 176.870 -0.013 0.000 1.083 272 L CA 0.543 55.403 54.840 0.033 0.000 0.790 272 L CB 0.044 42.114 42.059 0.018 0.000 0.942 272 L HN 0.153 nan 8.230 nan 0.000 0.452 273 L N 0.791 121.913 121.223 -0.168 0.000 2.968 273 L HA 0.111 4.681 4.340 0.384 0.000 0.235 273 L C 0.139 177.051 176.870 0.070 0.000 1.323 273 L CA -0.296 54.304 54.840 -0.400 0.000 1.159 273 L CB -0.375 41.391 42.059 -0.488 0.000 1.523 273 L HN 0.159 nan 8.230 nan 0.000 0.468 274 Q N 0.071 120.014 119.800 0.238 0.000 2.314 274 Q HA 0.137 4.707 4.340 0.384 0.000 0.257 274 Q C 0.669 176.909 176.000 0.400 0.000 0.975 274 Q CA 0.074 56.039 55.803 0.270 0.000 0.933 274 Q CB 1.692 30.540 28.738 0.183 0.000 1.195 274 Q HN 0.157 nan 8.270 nan 0.000 0.426 275 V N 2.815 122.925 119.914 0.327 0.000 2.358 275 V HA -0.133 4.217 4.120 0.384 0.000 0.246 275 V C 0.720 176.872 176.094 0.098 0.000 1.047 275 V CA 1.680 64.090 62.300 0.183 0.000 1.035 275 V CB -0.406 31.477 31.823 0.099 0.000 0.658 275 V HN 0.829 nan 8.190 nan 0.000 0.452 276 D N 0.428 120.892 120.400 0.107 0.000 2.349 276 D HA 0.015 4.886 4.640 0.384 0.000 0.266 276 D C 1.078 177.438 176.300 0.100 0.000 1.293 276 D CA 0.352 54.401 54.000 0.081 0.000 0.926 276 D CB 0.853 41.699 40.800 0.076 0.000 1.090 276 D HN 0.197 nan 8.370 nan 0.000 0.502 277 L N 3.040 124.309 121.223 0.076 0.000 2.187 277 L HA -0.198 4.373 4.340 0.384 0.000 0.213 277 L C 2.446 179.368 176.870 0.087 0.000 1.100 277 L CA 1.524 56.416 54.840 0.086 0.000 0.765 277 L CB -0.272 41.817 42.059 0.050 0.000 0.904 277 L HN 0.518 nan 8.230 nan 0.000 0.437 278 T N -4.317 110.279 114.554 0.071 0.000 3.085 278 T HA -0.095 4.485 4.350 0.384 0.000 0.263 278 T C 1.621 176.371 174.700 0.084 0.000 1.127 278 T CA 0.543 62.682 62.100 0.064 0.000 1.103 278 T CB 0.010 68.907 68.868 0.047 0.000 0.921 278 T HN 0.248 nan 8.240 nan 0.000 0.510 279 K N 0.047 120.511 120.400 0.107 0.000 2.355 279 K HA 0.256 4.807 4.320 0.384 0.000 0.198 279 K C 0.921 177.636 176.600 0.191 0.000 1.039 279 K CA -0.372 55.996 56.287 0.134 0.000 1.075 279 K CB 0.491 33.059 32.500 0.114 0.000 0.870 279 K HN 0.220 nan 8.250 nan 0.000 0.540 280 R N 1.263 121.880 120.500 0.195 0.000 2.347 280 R HA 0.078 4.648 4.340 0.384 0.000 0.304 280 R C -0.664 175.814 176.300 0.296 0.000 1.072 280 R CA -0.419 55.831 56.100 0.250 0.000 0.980 280 R CB 0.271 30.733 30.300 0.269 0.000 0.986 280 R HN -0.214 nan 8.270 nan 0.000 0.448 281 F N 2.874 122.842 119.950 0.030 0.000 2.629 281 F HA 0.087 4.843 4.527 0.381 0.000 0.369 281 F C 1.746 177.424 175.800 -0.202 0.000 1.125 281 F CA 1.681 59.639 58.000 -0.069 0.000 1.330 281 F CB 0.832 39.793 39.000 -0.066 0.000 1.071 281 F HN 0.898 nan 8.300 nan 0.000 0.595 282 G N 2.792 111.366 108.800 -0.377 0.000 2.336 282 G HA2 -0.374 3.817 3.960 0.384 0.000 0.233 282 G HA3 -0.374 3.817 3.960 0.384 0.000 0.233 282 G C 1.034 175.800 174.900 -0.225 0.000 1.053 282 G CA 0.366 44.992 45.100 -0.790 0.000 0.625 282 G HN 0.613 nan 8.290 nan 0.000 0.511 283 N N 0.713 119.404 118.700 -0.015 0.000 2.276 283 N HA 0.404 5.375 4.740 0.384 0.000 0.212 283 N C 0.678 176.193 175.510 0.007 0.000 1.127 283 N CA 0.040 53.123 53.050 0.055 0.000 0.834 283 N CB -0.106 38.452 38.487 0.118 0.000 1.014 283 N HN 0.568 nan 8.380 nan 0.000 0.491 284 L N 0.429 121.619 121.223 -0.054 0.000 2.365 284 L HA 0.318 4.888 4.340 0.384 0.000 0.267 284 L C 1.755 178.581 176.870 -0.073 0.000 1.033 284 L CA -0.922 53.883 54.840 -0.057 0.000 0.802 284 L CB 0.894 42.899 42.059 -0.090 0.000 1.267 284 L HN 0.036 nan 8.230 nan 0.000 0.457 285 K N 0.262 120.628 120.400 -0.055 0.000 2.127 285 K HA -0.222 4.328 4.320 0.384 0.000 0.208 285 K C 0.937 177.491 176.600 -0.076 0.000 1.047 285 K CA 1.974 58.230 56.287 -0.052 0.000 0.927 285 K CB -0.539 31.938 32.500 -0.038 0.000 0.716 285 K HN 0.496 nan 8.250 nan 0.000 0.450 286 N N 0.936 119.569 118.700 -0.112 0.000 2.494 286 N HA 0.033 5.003 4.740 0.384 0.000 0.182 286 N C 0.999 176.406 175.510 -0.173 0.000 1.076 286 N CA 0.988 53.954 53.050 -0.140 0.000 0.908 286 N CB 0.400 38.786 38.487 -0.170 0.000 0.967 286 N HN 0.563 nan 8.380 nan 0.000 0.449 287 G N 0.243 108.936 108.800 -0.178 0.000 2.550 287 G HA2 -0.363 3.827 3.960 0.384 0.000 0.277 287 G HA3 -0.363 3.827 3.960 0.384 0.000 0.277 287 G C 0.876 175.585 174.900 -0.319 0.000 1.190 287 G CA 0.164 45.155 45.100 -0.181 0.000 0.971 287 G HN 0.228 nan 8.290 nan 0.000 0.559 288 V N 1.529 121.272 119.914 -0.285 0.000 2.759 288 V HA -0.109 4.241 4.120 0.384 0.000 0.256 288 V C 2.452 178.320 176.094 -0.377 0.000 1.080 288 V CA 3.010 65.068 62.300 -0.403 0.000 1.101 288 V CB -0.924 30.777 31.823 -0.203 0.000 0.698 288 V HN 0.639 nan 8.190 nan 0.000 0.477 289 N N 0.075 118.598 118.700 -0.296 0.000 2.289 289 N HA -0.168 4.802 4.740 0.384 0.000 0.184 289 N C 1.419 176.773 175.510 -0.261 0.000 1.016 289 N CA 1.423 54.318 53.050 -0.259 0.000 0.872 289 N CB -0.199 38.175 38.487 -0.187 0.000 0.973 289 N HN 0.490 nan 8.380 nan 0.000 0.433 290 D N 0.759 120.920 120.400 -0.398 0.000 2.149 290 D HA -0.127 4.744 4.640 0.384 0.000 0.198 290 D C 1.821 177.926 176.300 -0.326 0.000 0.990 290 D CA 0.920 54.550 54.000 -0.616 0.000 0.839 290 D CB -0.069 39.952 40.800 -1.299 0.000 0.948 290 D HN 0.358 nan 8.370 nan 0.000 0.460 291 I N 0.563 121.004 120.570 -0.215 0.000 2.235 291 I HA -0.175 4.225 4.170 0.384 0.000 0.241 291 I C 2.198 178.443 176.117 0.213 0.000 1.085 291 I CA 0.871 62.251 61.300 0.134 0.000 1.378 291 I CB -0.015 37.963 38.000 -0.036 0.000 1.076 291 I HN -0.162 nan 8.210 nan 0.000 0.415 292 K N 0.629 120.954 120.400 -0.125 0.000 2.280 292 K HA -0.098 4.452 4.320 0.384 0.000 0.202 292 K C 1.234 177.983 176.600 0.248 0.000 1.047 292 K CA 0.963 57.143 56.287 -0.177 0.000 0.942 292 K CB -0.127 31.853 32.500 -0.867 0.000 0.739 292 K HN 0.267 nan 8.250 nan 0.000 0.457 293 N N -0.139 118.673 118.700 0.188 0.000 2.236 293 N HA -0.061 4.910 4.740 0.384 0.000 0.196 293 N C -0.038 175.653 175.510 0.302 0.000 1.114 293 N CA 0.141 53.317 53.050 0.211 0.000 0.859 293 N CB 0.148 38.684 38.487 0.082 0.000 0.982 293 N HN 0.242 nan 8.380 nan 0.000 0.493 294 H N 1.630 120.915 119.070 0.358 0.000 2.771 294 H HA 0.045 4.831 4.556 0.384 0.000 0.364 294 H C 0.699 176.229 175.328 0.337 0.000 1.133 294 H CA 0.806 57.087 56.048 0.387 0.000 1.423 294 H CB 1.217 31.282 29.762 0.505 0.000 1.425 294 H HN -0.088 nan 8.280 nan 0.000 0.606 295 K N 2.828 123.161 120.400 -0.111 0.000 2.147 295 K HA -0.178 4.372 4.320 0.384 0.000 0.205 295 K C 1.936 178.654 176.600 0.198 0.000 1.049 295 K CA 1.405 57.703 56.287 0.020 0.000 0.936 295 K CB -0.091 32.338 32.500 -0.118 0.000 0.722 295 K HN 0.587 nan 8.250 nan 0.000 0.446 296 W N 0.310 121.732 121.300 0.203 0.000 2.364 296 W HA -0.129 4.758 4.660 0.377 0.000 0.281 296 W C 0.587 177.015 176.519 -0.151 0.000 1.219 296 W CA 1.198 58.526 57.345 -0.028 0.000 1.220 296 W CB 0.008 29.369 29.460 -0.165 0.000 1.127 296 W HN -0.059 nan 8.180 nan 0.000 0.556 297 F N -0.015 120.059 119.950 0.206 0.000 2.645 297 F HA 0.297 5.053 4.527 0.382 0.000 0.300 297 F C 1.988 177.769 175.800 -0.031 0.000 1.115 297 F CA 0.362 58.366 58.000 0.006 0.000 1.355 297 F CB -0.956 38.231 39.000 0.311 0.000 1.026 297 F HN -0.064 nan 8.300 nan 0.000 0.536 298 A N -0.110 122.774 122.820 0.107 0.000 1.972 298 A HA -0.187 4.363 4.320 0.384 0.000 0.219 298 A C 2.306 179.889 177.584 -0.001 0.000 1.169 298 A CA 2.178 54.262 52.037 0.078 0.000 0.635 298 A CB -1.099 17.926 19.000 0.042 0.000 0.810 298 A HN 0.367 nan 8.150 nan 0.000 0.446 299 T N -3.197 111.308 114.554 -0.080 0.000 3.148 299 T HA 0.086 4.667 4.350 0.384 0.000 0.253 299 T C 0.591 175.194 174.700 -0.163 0.000 1.134 299 T CA 0.786 62.816 62.100 -0.116 0.000 1.051 299 T CB -0.655 68.123 68.868 -0.149 0.000 0.959 299 T HN 0.191 nan 8.240 nan 0.000 0.525 300 T N 3.585 118.011 114.554 -0.213 0.000 2.779 300 T HA 0.217 4.797 4.350 0.384 0.000 0.296 300 T C -0.424 174.009 174.700 -0.445 0.000 0.938 300 T CA -0.336 61.509 62.100 -0.424 0.000 1.119 300 T CB 0.789 69.213 68.868 -0.741 0.000 0.891 300 T HN 0.246 nan 8.240 nan 0.000 0.526 301 D N 2.398 122.614 120.400 -0.308 0.000 2.411 301 D HA 0.164 5.034 4.640 0.384 0.000 0.225 301 D C 0.334 176.544 176.300 -0.150 0.000 1.156 301 D CA -0.815 53.087 54.000 -0.163 0.000 0.874 301 D CB 0.353 41.122 40.800 -0.050 0.000 1.034 301 D HN 0.588 nan 8.370 nan 0.000 0.502 302 W N 2.904 124.219 121.300 0.025 0.000 2.342 302 W HA -0.094 4.787 4.660 0.369 0.000 0.297 302 W C 1.935 178.496 176.519 0.070 0.000 1.213 302 W CA 0.003 57.365 57.345 0.029 0.000 1.251 302 W CB -0.200 29.255 29.460 -0.007 0.000 1.136 302 W HN 0.447 nan 8.180 nan 0.000 0.526 303 I N -0.046 120.677 120.570 0.256 0.000 2.406 303 I HA -0.154 4.246 4.170 0.384 0.000 0.249 303 I C 2.544 178.766 176.117 0.175 0.000 1.122 303 I CA 1.381 62.794 61.300 0.189 0.000 1.431 303 I CB -0.925 37.141 38.000 0.109 0.000 1.087 303 I HN -0.053 nan 8.210 nan 0.000 0.424 304 A N 0.817 123.709 122.820 0.121 0.000 1.902 304 A HA -0.173 4.377 4.320 0.384 0.000 0.217 304 A C 2.281 179.953 177.584 0.147 0.000 1.181 304 A CA 1.399 53.495 52.037 0.098 0.000 0.623 304 A CB -0.675 18.360 19.000 0.059 0.000 0.818 304 A HN 0.285 nan 8.150 nan 0.000 0.443 305 I N -1.503 119.174 120.570 0.179 0.000 2.099 305 I HA -0.259 4.142 4.170 0.384 0.000 0.239 305 I C 2.435 178.778 176.117 0.377 0.000 1.066 305 I CA 1.959 63.425 61.300 0.278 0.000 1.324 305 I CB -1.522 36.568 38.000 0.150 0.000 1.037 305 I HN 0.579 nan 8.210 nan 0.000 0.401 306 Y N 2.133 122.564 120.300 0.219 0.000 2.139 306 Y HA -0.304 4.483 4.550 0.395 0.000 0.282 306 Y C 2.671 178.478 175.900 -0.154 0.000 1.179 306 Y CA 2.005 60.129 58.100 0.039 0.000 1.161 306 Y CB -0.415 38.002 38.460 -0.070 0.000 0.970 306 Y HN 0.297 nan 8.280 nan 0.000 0.511 307 Q N -0.106 119.621 119.800 -0.122 0.000 2.378 307 Q HA 0.004 4.575 4.340 0.384 0.000 0.205 307 Q C 0.105 175.950 176.000 -0.258 0.000 0.954 307 Q CA 0.809 56.470 55.803 -0.236 0.000 0.901 307 Q CB 0.133 28.844 28.738 -0.045 0.000 0.981 307 Q HN 0.456 nan 8.270 nan 0.000 0.483 308 R N -0.290 120.095 120.500 -0.192 0.000 3.407 308 R HA -0.173 4.397 4.340 0.384 0.000 0.277 308 R C 0.197 176.452 176.300 -0.075 0.000 1.119 308 R CA 0.590 56.491 56.100 -0.332 0.000 0.750 308 R CB -1.556 28.325 30.300 -0.698 0.000 1.258 308 R HN 0.213 nan 8.270 nan 0.000 0.432 309 K N -0.161 120.269 120.400 0.050 0.000 2.352 309 K HA 0.140 4.690 4.320 0.384 0.000 0.194 309 K C 0.739 177.402 176.600 0.105 0.000 1.038 309 K CA 0.259 56.578 56.287 0.052 0.000 1.023 309 K CB 0.744 33.258 32.500 0.024 0.000 0.840 309 K HN -0.042 nan 8.250 nan 0.000 0.519 310 V N 2.720 122.757 119.914 0.205 0.000 2.715 310 V HA -0.007 4.343 4.120 0.384 0.000 0.299 310 V C 0.391 176.562 176.094 0.128 0.000 1.054 310 V CA -0.011 62.390 62.300 0.167 0.000 1.077 310 V CB 0.995 32.959 31.823 0.234 0.000 0.972 310 V HN 0.178 nan 8.190 nan 0.000 0.484 311 E N 2.438 122.594 120.200 -0.073 0.000 2.229 311 E HA 0.495 5.075 4.350 0.384 0.000 0.283 311 E C -0.022 176.298 176.600 -0.468 0.000 1.030 311 E CA -0.442 55.853 56.400 -0.174 0.000 0.836 311 E CB 1.282 30.883 29.700 -0.165 0.000 1.068 311 E HN 0.857 nan 8.360 nan 0.000 0.401 312 A N 5.294 127.809 122.820 -0.508 0.000 2.477 312 A HA 0.166 4.717 4.320 0.384 0.000 0.246 312 A C -1.485 175.637 177.584 -0.770 0.000 1.078 312 A CA -1.090 50.386 52.037 -0.935 0.000 0.770 312 A CB 0.039 18.732 19.000 -0.511 0.000 1.011 312 A HN 0.513 nan 8.150 nan 0.000 0.494 313 P HA -0.015 nan 4.420 nan 0.000 0.225 313 P C -0.221 176.759 177.300 -0.533 0.000 1.148 313 P CA 1.170 63.802 63.100 -0.781 0.000 0.779 313 P CB -0.010 31.017 31.700 -1.121 0.000 0.780 314 F N -0.093 119.490 119.950 -0.612 0.000 2.630 314 F HA 0.489 5.240 4.527 0.373 0.000 0.325 314 F C -1.713 173.946 175.800 -0.235 0.000 1.184 314 F CA -1.300 56.480 58.000 -0.366 0.000 1.011 314 F CB 1.128 39.945 39.000 -0.305 0.000 1.268 314 F HN -0.380 nan 8.300 nan 0.000 0.480 315 I N 8.104 128.113 120.570 -0.935 0.000 2.406 315 I HA 0.397 4.798 4.170 0.384 0.000 0.290 315 I C -2.160 173.333 176.117 -1.041 0.000 0.999 315 I CA -2.006 58.842 61.300 -0.754 0.000 1.124 315 I CB 2.228 40.008 38.000 -0.368 0.000 1.289 315 I HN 0.421 nan 8.210 nan 0.000 0.441 316 P HA 0.189 nan 4.420 nan 0.000 0.274 316 P C -1.402 175.792 177.300 -0.177 0.000 1.231 316 P CA -0.536 62.249 63.100 -0.525 0.000 0.790 316 P CB 0.697 32.260 31.700 -0.228 0.000 0.951 317 K N 2.381 122.777 120.400 -0.006 0.000 2.118 317 K HA 0.666 5.216 4.320 0.384 0.000 0.267 317 K C -0.554 176.227 176.600 0.302 0.000 0.991 317 K CA -0.701 55.663 56.287 0.129 0.000 0.916 317 K CB 0.891 33.441 32.500 0.083 0.000 1.041 317 K HN 0.594 nan 8.250 nan 0.000 0.455 318 F N -1.254 118.704 119.950 0.013 0.000 2.623 318 F HA 0.368 5.137 4.527 0.404 0.000 0.323 318 F C -1.501 174.323 175.800 0.040 0.000 1.158 318 F CA -1.282 56.746 58.000 0.047 0.000 1.030 318 F CB 1.689 40.728 39.000 0.064 0.000 1.280 318 F HN 0.317 nan 8.300 nan 0.000 0.474 319 K N 4.415 124.711 120.400 -0.173 0.000 2.155 319 K HA 0.567 5.117 4.320 0.384 0.000 0.240 319 K C 0.446 176.847 176.600 -0.332 0.000 1.193 319 K CA 0.464 56.599 56.287 -0.254 0.000 1.104 319 K CB 0.427 32.875 32.500 -0.087 0.000 1.558 319 K HN 1.147 nan 8.250 nan 0.000 0.313 320 G N 2.779 111.167 108.800 -0.686 0.000 2.795 320 G HA2 -0.184 4.007 3.960 0.384 0.000 0.664 320 G HA3 -0.184 4.007 3.960 0.384 0.000 0.664 320 G C -2.712 172.096 174.900 -0.154 0.000 1.381 320 G CA -1.220 43.628 45.100 -0.419 0.000 0.853 320 G HN 0.337 nan 8.290 nan 0.000 0.545 321 P HA 0.404 nan 4.420 nan 0.000 0.274 321 P C 1.118 178.321 177.300 -0.162 0.000 1.231 321 P CA 1.608 64.766 63.100 0.097 0.000 0.790 321 P CB 0.893 32.683 31.700 0.149 0.000 0.951 322 G N 1.220 109.771 108.800 -0.415 0.000 2.205 322 G HA2 -0.243 3.947 3.960 0.384 0.000 0.261 322 G HA3 -0.243 3.947 3.960 0.384 0.000 0.261 322 G C 0.142 174.999 174.900 -0.072 0.000 0.980 322 G CA 0.385 45.167 45.100 -0.530 0.000 0.632 322 G HN 0.725 nan 8.290 nan 0.000 0.533 323 D N 1.104 121.582 120.400 0.130 0.000 2.383 323 D HA 0.464 5.334 4.640 0.384 0.000 0.252 323 D C 1.581 178.101 176.300 0.367 0.000 1.166 323 D CA 0.937 55.071 54.000 0.223 0.000 0.879 323 D CB 0.759 41.712 40.800 0.254 0.000 1.164 323 D HN 0.373 nan 8.370 nan 0.000 0.462 324 T N -0.536 114.203 114.554 0.308 0.000 3.174 324 T HA 0.080 4.660 4.350 0.384 0.000 0.269 324 T C 1.342 176.306 174.700 0.441 0.000 1.017 324 T CA 0.100 62.467 62.100 0.445 0.000 0.899 324 T CB -0.349 68.679 68.868 0.266 0.000 1.077 324 T HN 0.238 nan 8.240 nan 0.000 0.552 325 S N 1.677 117.570 115.700 0.322 0.000 2.515 325 S HA -0.016 4.684 4.470 0.384 0.000 0.231 325 S C 1.494 176.211 174.600 0.195 0.000 0.987 325 S CA 0.072 58.409 58.200 0.229 0.000 0.936 325 S CB -0.498 62.809 63.200 0.177 0.000 0.766 325 S HN 0.490 nan 8.310 nan 0.000 0.528 326 N N 0.560 119.372 118.700 0.186 0.000 2.383 326 N HA 0.259 5.229 4.740 0.384 0.000 0.192 326 N C -1.004 174.326 175.510 -0.299 0.000 1.141 326 N CA 0.272 53.300 53.050 -0.037 0.000 0.851 326 N CB 0.036 38.483 38.487 -0.067 0.000 0.976 326 N HN 0.401 nan 8.380 nan 0.000 0.465 327 F N 0.685 120.735 119.950 0.167 0.000 2.508 327 F HA 0.291 5.041 4.527 0.372 0.000 0.325 327 F C 0.737 176.627 175.800 0.150 0.000 1.090 327 F CA -1.168 56.943 58.000 0.185 0.000 0.945 327 F CB 1.115 40.259 39.000 0.241 0.000 1.156 327 F HN -0.250 nan 8.300 nan 0.000 0.463 328 D N 1.173 121.761 120.400 0.312 0.000 2.361 328 D HA 0.069 4.939 4.640 0.384 0.000 0.239 328 D C -0.550 175.813 176.300 0.105 0.000 1.200 328 D CA 0.164 54.232 54.000 0.112 0.000 0.915 328 D CB 0.617 41.378 40.800 -0.065 0.000 1.170 328 D HN 0.361 nan 8.370 nan 0.000 0.444 329 D N 0.284 120.656 120.400 -0.047 0.000 2.210 329 D HA 0.243 5.113 4.640 0.384 0.000 0.249 329 D C -0.410 175.778 176.300 -0.186 0.000 1.078 329 D CA 0.085 54.087 54.000 0.004 0.000 0.875 329 D CB 0.673 41.484 40.800 0.018 0.000 1.175 329 D HN 0.224 nan 8.370 nan 0.000 0.440 330 Y N 0.122 120.459 120.300 0.062 0.000 2.570 330 Y HA 0.187 4.967 4.550 0.383 0.000 0.345 330 Y C 0.818 176.740 175.900 0.037 0.000 1.014 330 Y CA -0.994 57.134 58.100 0.046 0.000 1.063 330 Y CB 1.260 39.744 38.460 0.041 0.000 1.272 330 Y HN 0.134 nan 8.280 nan 0.000 0.477 331 E N 2.147 122.456 120.200 0.182 0.000 2.384 331 E HA 0.066 4.646 4.350 0.384 0.000 0.266 331 E C -0.705 175.962 176.600 0.111 0.000 1.012 331 E CA -0.235 56.234 56.400 0.115 0.000 0.901 331 E CB 0.641 30.393 29.700 0.085 0.000 0.967 331 E HN 0.412 nan 8.360 nan 0.000 0.435 332 E N 2.347 122.596 120.200 0.082 0.000 2.283 332 E HA 0.260 4.840 4.350 0.384 0.000 0.271 332 E C -0.435 176.195 176.600 0.050 0.000 1.031 332 E CA -0.151 56.288 56.400 0.064 0.000 0.868 332 E CB 1.329 31.064 29.700 0.058 0.000 1.094 332 E HN 0.430 nan 8.360 nan 0.000 0.401 333 E N 1.020 121.244 120.200 0.040 0.000 2.292 333 E HA 0.158 4.738 4.350 0.384 0.000 0.272 333 E C -0.920 175.699 176.600 0.033 0.000 0.881 333 E CA -0.726 55.694 56.400 0.034 0.000 0.754 333 E CB 1.796 31.513 29.700 0.027 0.000 1.201 333 E HN 0.184 nan 8.360 nan 0.000 0.425 334 E N 2.179 122.399 120.200 0.033 0.000 2.384 334 E HA 0.092 4.672 4.350 0.384 0.000 0.266 334 E C -0.227 176.395 176.600 0.037 0.000 1.012 334 E CA -0.093 56.329 56.400 0.036 0.000 0.901 334 E CB 0.489 30.209 29.700 0.034 0.000 0.967 334 E HN 0.345 nan 8.360 nan 0.000 0.435 335 I N 4.503 125.101 120.570 0.048 0.000 2.308 335 I HA 0.104 4.505 4.170 0.384 0.000 0.293 335 I C 0.797 176.948 176.117 0.057 0.000 1.078 335 I CA -0.035 61.299 61.300 0.056 0.000 1.292 335 I CB -0.073 37.984 38.000 0.094 0.000 1.423 335 I HN 0.161 nan 8.210 nan 0.000 0.493 336 R N 4.384 124.908 120.500 0.040 0.000 2.297 336 R HA 0.640 5.210 4.340 0.384 0.000 0.308 336 R C -0.336 175.989 176.300 0.042 0.000 1.029 336 R CA -0.419 55.704 56.100 0.038 0.000 0.929 336 R CB 1.818 32.133 30.300 0.025 0.000 1.046 336 R HN 0.353 nan 8.270 nan 0.000 0.461 340 N N 3.181 121.893 118.700 0.021 0.000 2.362 340 N HA 0.308 5.278 4.740 0.384 0.000 0.298 340 N C -1.005 174.517 175.510 0.019 0.000 1.048 340 N CA -0.365 52.697 53.050 0.019 0.000 0.858 340 N CB 2.438 40.934 38.487 0.015 0.000 1.218 340 N HN 0.264 nan 8.380 nan 0.000 0.488 341 E N 1.745 121.959 120.200 0.023 0.000 2.324 341 E HA 0.012 4.592 4.350 0.384 0.000 0.271 341 E C -0.651 175.962 176.600 0.021 0.000 1.028 341 E CA -0.011 56.404 56.400 0.025 0.000 0.890 341 E CB 0.482 30.202 29.700 0.032 0.000 1.004 341 E HN 0.138 nan 8.360 nan 0.000 0.431 342 K N 3.041 123.450 120.400 0.015 0.000 2.185 342 K HA 0.208 4.758 4.320 0.384 0.000 0.269 342 K C -0.220 176.409 176.600 0.048 0.000 0.987 342 K CA -0.541 55.756 56.287 0.016 0.000 0.865 342 K CB 1.301 33.797 32.500 -0.006 0.000 1.090 342 K HN 0.720 nan 8.250 nan 0.000 0.450 343 C N 2.251 121.589 119.300 0.063 0.000 4.056 343 C HA -0.126 4.564 4.460 0.384 0.000 0.302 343 C C 1.850 176.930 174.990 0.150 0.000 1.356 343 C CA 0.431 59.515 59.018 0.110 0.000 2.074 343 C CB -2.412 25.464 27.740 0.228 0.000 1.328 343 C HN 1.091 nan 8.230 nan 0.000 0.684 344 G N 1.269 110.117 108.800 0.081 0.000 2.404 344 G HA2 -0.157 4.033 3.960 0.384 0.000 0.215 344 G HA3 -0.157 4.033 3.960 0.384 0.000 0.215 344 G C 1.542 176.477 174.900 0.059 0.000 1.174 344 G CA 1.020 46.168 45.100 0.081 0.000 0.780 344 G HN 0.701 nan 8.290 nan 0.000 0.537 345 K N 0.970 121.375 120.400 0.009 0.000 2.097 345 K HA -0.011 4.539 4.320 0.384 0.000 0.205 345 K C 2.056 178.602 176.600 -0.090 0.000 1.050 345 K CA 1.246 57.516 56.287 -0.029 0.000 0.938 345 K CB -0.396 32.078 32.500 -0.042 0.000 0.718 345 K HN 0.270 nan 8.250 nan 0.000 0.442 346 E N 0.423 120.522 120.200 -0.169 0.000 2.110 346 E HA -0.082 4.499 4.350 0.384 0.000 0.193 346 E C 0.801 177.046 176.600 -0.593 0.000 0.988 346 E CA 1.128 57.268 56.400 -0.433 0.000 0.804 346 E CB -0.168 29.159 29.700 -0.621 0.000 0.745 346 E HN 0.301 nan 8.360 nan 0.000 0.458 347 F N -0.158 119.772 119.950 -0.034 0.000 2.750 347 F HA 0.191 4.948 4.527 0.383 0.000 0.297 347 F C 1.700 177.527 175.800 0.044 0.000 1.138 347 F CA -0.138 57.855 58.000 -0.011 0.000 1.346 347 F CB 0.071 39.013 39.000 -0.096 0.000 0.965 347 F HN -0.050 nan 8.300 nan 0.000 0.514 348 S N 0.137 115.901 115.700 0.108 0.000 2.399 348 S HA -0.252 4.449 4.470 0.384 0.000 0.231 348 S C 1.833 176.496 174.600 0.107 0.000 1.022 348 S CA 1.487 59.745 58.200 0.097 0.000 0.983 348 S CB -0.547 62.677 63.200 0.039 0.000 0.803 348 S HN 0.677 nan 8.310 nan 0.000 0.480 349 E N -0.224 120.029 120.200 0.089 0.000 2.427 349 E HA 0.020 4.600 4.350 0.384 0.000 0.196 349 E C 0.697 177.362 176.600 0.107 0.000 1.028 349 E CA -0.204 56.231 56.400 0.058 0.000 0.864 349 E CB -0.311 29.386 29.700 -0.006 0.000 0.813 349 E HN 0.577 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.984 119.950 0.057 0.000 2.286 350 F HA 0.000 4.757 4.527 0.383 0.000 0.279 350 F CA 0.000 58.036 58.000 0.060 0.000 1.383 350 F CB 0.000 39.062 39.000 0.104 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574