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 3mvd_1_K DATA FIRST_RESID 28 DATA SEQUENCE IAFHLELPKR RTVLGNVLVC GNGDVGQLGL GEDILERKRL SPVAGIPDAV DATA SEQUENCE DISAGGMHNL VLTKSGDIYS FGCNDEGALG RDTSEDGSES KPDLIDLPGK DATA SEQUENCE ALCISAGDSH SACLLEDGRV FAWGSFRDSH GNMGLTIDGN KRTPIDLMEG DATA SEQUENCE TVCCSIASGA DHLVILTTAG KVFTVGCAEQ GQLGRLSERS ISGEGRRGKR DATA SEQUENCE DLLRPTQLII TRAKPFEAIW ATNYCTFMRE SQTQVIWATG LNNFKQLAHE DATA SEQUENCE TKGKEFALTP IKTELKDIRH IAGGQHHTVI LTTDLKCSVV GRPEYGRLGL DATA SEQUENCE GDVKDVVEKP TIVKKLTEKI VSVGCGEVCS YAVTIDGKLY SWGSGVNNQL DATA SEQUENCE GVGDGDDELE PIVVVSKNTQ GKHMLLASGG GQHAIFLVKA D 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.145 176.117 0.047 0.000 1.063 28 I CA 0.000 61.314 61.300 0.023 0.000 1.566 28 I CB 0.000 38.004 38.000 0.006 0.000 1.214 29 A N 0.466 123.316 122.820 0.050 0.000 2.388 29 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 29 A C -0.296 177.372 177.584 0.140 0.000 1.095 29 A CA -0.127 51.967 52.037 0.095 0.000 0.791 29 A CB -0.156 18.891 19.000 0.079 0.000 1.029 29 A HN 1.841 nan 8.150 nan 0.000 0.489 30 F N 2.183 122.164 119.950 0.050 0.000 2.571 30 F HA 0.299 4.826 4.527 -0.000 0.000 0.384 30 F C 0.324 176.198 175.800 0.123 0.000 1.058 30 F CA 1.342 59.379 58.000 0.061 0.000 1.200 30 F CB 0.071 39.083 39.000 0.020 0.000 1.077 30 F HN 0.714 nan 8.300 nan 0.000 0.558 31 H N 5.940 124.763 119.070 -0.412 0.000 3.017 31 H HA 0.457 5.013 4.556 -0.000 0.000 0.340 31 H C -1.594 173.531 175.328 -0.338 0.000 1.014 31 H CA -0.738 55.178 56.048 -0.220 0.000 1.341 31 H CB 1.003 30.705 29.762 -0.100 0.000 1.739 31 H HN 0.621 nan 8.280 nan 0.000 0.506 32 L N 3.781 124.658 121.223 -0.578 0.000 2.325 32 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 32 L C 0.237 176.885 176.870 -0.370 0.000 1.054 32 L CA -0.928 53.686 54.840 -0.376 0.000 0.804 32 L CB 1.213 43.176 42.059 -0.160 0.000 1.200 32 L HN 0.594 nan 8.230 nan 0.000 0.436 33 E N 1.998 122.101 120.200 -0.162 0.000 2.343 33 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 33 E C -0.532 176.036 176.600 -0.054 0.000 1.047 33 E CA -0.814 55.545 56.400 -0.069 0.000 0.874 33 E CB 1.442 31.133 29.700 -0.015 0.000 1.033 33 E HN 0.221 nan 8.360 nan 0.000 0.409 34 L N 4.584 125.795 121.223 -0.020 0.000 2.490 34 L HA 0.080 4.420 4.340 -0.000 0.000 0.274 34 L C -1.743 175.128 176.870 0.002 0.000 1.201 34 L CA -0.716 54.121 54.840 -0.005 0.000 0.869 34 L CB -0.378 41.690 42.059 0.015 0.000 1.123 34 L HN 0.308 nan 8.230 nan 0.000 0.484 35 P HA 0.120 nan 4.420 nan 0.000 0.272 35 P C -1.020 176.289 177.300 0.015 0.000 1.230 35 P CA -0.513 62.593 63.100 0.009 0.000 0.788 35 P CB 0.620 32.324 31.700 0.008 0.000 0.949 36 K N 1.793 122.204 120.400 0.018 0.000 2.143 36 K HA 0.292 4.612 4.320 -0.000 0.000 0.272 36 K C 0.555 177.168 176.600 0.021 0.000 1.001 36 K CA -0.662 55.636 56.287 0.020 0.000 0.915 36 K CB 1.176 33.688 32.500 0.020 0.000 1.047 36 K HN 0.481 nan 8.250 nan 0.000 0.458 37 R N 2.147 122.661 120.500 0.022 0.000 2.543 37 R HA 0.085 4.425 4.340 -0.000 0.000 0.277 37 R C -0.129 176.185 176.300 0.023 0.000 1.074 37 R CA -0.196 55.918 56.100 0.024 0.000 1.076 37 R CB 0.580 30.895 30.300 0.025 0.000 0.993 37 R HN 0.493 nan 8.270 nan 0.000 0.459 38 R N 0.800 121.314 120.500 0.024 0.000 2.698 38 R HA -0.027 4.313 4.340 -0.000 0.000 0.266 38 R C 0.912 177.227 176.300 0.024 0.000 1.026 38 R CA 0.901 57.015 56.100 0.024 0.000 1.102 38 R CB 0.511 30.825 30.300 0.023 0.000 0.978 38 R HN 0.798 nan 8.270 nan 0.000 0.436 39 T N -2.946 111.622 114.554 0.023 0.000 2.959 39 T HA 0.104 4.454 4.350 -0.000 0.000 0.254 39 T C 0.565 175.276 174.700 0.018 0.000 1.003 39 T CA -0.340 61.772 62.100 0.020 0.000 0.950 39 T CB 0.451 69.329 68.868 0.016 0.000 1.090 39 T HN 0.192 nan 8.240 nan 0.000 0.503 40 V N 3.960 123.886 119.914 0.021 0.000 2.421 40 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 40 V C 0.447 176.555 176.094 0.024 0.000 1.031 40 V CA -0.546 61.766 62.300 0.020 0.000 1.032 40 V CB -0.195 31.644 31.823 0.027 0.000 1.009 40 V HN 0.457 nan 8.190 nan 0.000 0.477 41 L N 5.202 126.436 121.223 0.018 0.000 2.416 41 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 41 L C 0.911 177.795 176.870 0.024 0.000 1.161 41 L CA 0.499 55.351 54.840 0.020 0.000 0.845 41 L CB 0.454 42.520 42.059 0.012 0.000 1.119 41 L HN 0.787 nan 8.230 nan 0.000 0.464 42 G N 2.289 111.105 108.800 0.027 0.000 2.687 42 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 42 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 42 G C -1.653 173.262 174.900 0.024 0.000 1.420 42 G CA -0.777 44.343 45.100 0.032 0.000 0.796 42 G HN 0.634 nan 8.290 nan 0.000 0.485 43 N N -0.899 117.816 118.700 0.026 0.000 2.362 43 N HA 0.502 5.242 4.740 -0.000 0.000 0.298 43 N C -0.540 174.991 175.510 0.035 0.000 1.048 43 N CA -0.669 52.391 53.050 0.016 0.000 0.858 43 N CB 2.939 41.429 38.487 0.005 0.000 1.218 43 N HN 0.252 nan 8.380 nan 0.000 0.488 44 V N 3.198 123.132 119.914 0.034 0.000 2.555 44 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 44 V C 0.130 176.269 176.094 0.075 0.000 1.044 44 V CA 0.027 62.369 62.300 0.070 0.000 1.026 44 V CB 0.181 32.054 31.823 0.082 0.000 0.981 44 V HN 0.464 nan 8.190 nan 0.000 0.480 45 L N 5.869 127.174 121.223 0.137 0.000 2.354 45 L HA 0.865 5.205 4.340 -0.000 0.000 0.269 45 L C -0.451 176.583 176.870 0.273 0.000 1.005 45 L CA -0.838 54.093 54.840 0.150 0.000 0.819 45 L CB 2.161 44.277 42.059 0.095 0.000 1.311 45 L HN 0.582 nan 8.230 nan 0.000 0.423 46 V N -1.028 119.015 119.914 0.214 0.000 3.160 46 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 46 V C -0.666 175.558 176.094 0.216 0.000 1.181 46 V CA -0.989 61.467 62.300 0.260 0.000 1.047 46 V CB 1.721 33.660 31.823 0.192 0.000 1.068 46 V HN 1.113 nan 8.190 nan 0.000 0.441 47 C N -0.515 118.932 119.300 0.244 0.000 3.275 47 C HA 1.005 5.465 4.460 -0.000 0.000 0.345 47 C C 0.236 175.337 174.990 0.186 0.000 1.257 47 C CA 0.360 59.484 59.018 0.176 0.000 1.203 47 C CB 0.800 28.630 27.740 0.150 0.000 1.492 47 C HN 3.190 nan 8.230 nan 0.000 0.484 48 G N 2.439 111.320 108.800 0.135 0.000 2.396 48 G HA2 0.153 4.113 3.960 -0.000 0.000 0.254 48 G HA3 0.153 4.113 3.960 -0.000 0.000 0.254 48 G C -1.340 173.623 174.900 0.106 0.000 1.248 48 G CA -0.369 44.807 45.100 0.127 0.000 1.033 48 G HN 1.278 nan 8.290 nan 0.000 0.502 49 N N 0.796 119.558 118.700 0.103 0.000 2.530 49 N HA 0.511 5.251 4.740 -0.000 0.000 0.273 49 N C 0.791 176.346 175.510 0.075 0.000 1.173 49 N CA 0.655 53.752 53.050 0.077 0.000 0.967 49 N CB 1.419 39.945 38.487 0.066 0.000 1.109 49 N HN 1.337 nan 8.380 nan 0.000 0.453 50 G N 0.358 109.186 108.800 0.046 0.000 4.379 50 G HA2 0.040 4.000 3.960 -0.000 0.000 0.290 50 G HA3 0.040 4.000 3.960 -0.000 0.000 0.290 50 G C 0.415 175.328 174.900 0.022 0.000 1.065 50 G CA -0.370 44.746 45.100 0.026 0.000 0.833 50 G HN 0.394 nan 8.290 nan 0.000 0.512 51 D N 0.885 121.301 120.400 0.027 0.000 2.106 51 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 51 D C 2.641 178.955 176.300 0.023 0.000 0.997 51 D CA 2.031 56.046 54.000 0.025 0.000 0.834 51 D CB -0.064 40.753 40.800 0.028 0.000 0.956 51 D HN 0.413 nan 8.370 nan 0.000 0.448 52 V N -2.687 117.242 119.914 0.025 0.000 3.563 52 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 52 V C 1.227 177.342 176.094 0.034 0.000 1.290 52 V CA 0.435 62.751 62.300 0.028 0.000 1.201 52 V CB -0.198 31.644 31.823 0.031 0.000 1.045 52 V HN 0.291 nan 8.190 nan 0.000 0.425 53 G N 1.527 110.346 108.800 0.032 0.000 2.137 53 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 53 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 53 G C 0.663 175.627 174.900 0.107 0.000 1.002 53 G CA 0.427 45.560 45.100 0.055 0.000 0.702 53 G HN 0.830 nan 8.290 nan 0.000 0.515 54 Q N -0.284 119.527 119.800 0.018 0.000 2.444 54 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 54 Q C 2.034 178.036 176.000 0.003 0.000 0.948 54 Q CA 0.647 56.391 55.803 -0.099 0.000 0.946 54 Q CB -0.018 28.422 28.738 -0.497 0.000 1.027 54 Q HN 0.613 nan 8.270 nan 0.000 0.513 55 L N -0.237 121.025 121.223 0.065 0.000 2.477 55 L HA 0.230 4.570 4.340 -0.000 0.000 0.220 55 L C 1.305 178.111 176.870 -0.107 0.000 1.106 55 L CA 0.506 55.377 54.840 0.052 0.000 0.851 55 L CB -0.133 41.938 42.059 0.018 0.000 0.994 55 L HN 0.441 nan 8.230 nan 0.000 0.462 56 G N 0.714 109.379 108.800 -0.226 0.000 2.166 56 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 56 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 56 G C 0.710 175.376 174.900 -0.390 0.000 0.986 56 G CA 0.433 45.115 45.100 -0.697 0.000 0.683 56 G HN 0.349 nan 8.290 nan 0.000 0.527 57 L N 0.389 121.491 121.223 -0.202 0.000 2.653 57 L HA 0.483 4.823 4.340 -0.000 0.000 0.232 57 L C 1.544 178.359 176.870 -0.092 0.000 1.169 57 L CA 0.344 55.103 54.840 -0.134 0.000 0.951 57 L CB -0.616 41.393 42.059 -0.083 0.000 1.181 57 L HN 0.978 nan 8.230 nan 0.000 0.460 58 G N 1.609 110.355 108.800 -0.090 0.000 2.631 58 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.504 58 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.504 58 G C 0.236 175.118 174.900 -0.031 0.000 1.306 58 G CA -0.023 45.045 45.100 -0.053 0.000 0.897 58 G HN 0.493 nan 8.290 nan 0.000 0.520 59 E N -1.032 119.157 120.200 -0.018 0.000 2.463 59 E HA 0.234 4.584 4.350 -0.000 0.000 0.193 59 E C 0.411 177.008 176.600 -0.006 0.000 1.041 59 E CA 0.568 56.964 56.400 -0.007 0.000 0.879 59 E CB 0.359 30.058 29.700 -0.001 0.000 0.997 59 E HN 0.309 nan 8.360 nan 0.000 0.478 60 D N 0.830 121.224 120.400 -0.011 0.000 2.392 60 D HA 0.183 4.823 4.640 -0.000 0.000 0.206 60 D C 0.315 176.611 176.300 -0.007 0.000 1.046 60 D CA 0.219 54.214 54.000 -0.008 0.000 0.865 60 D CB 0.679 41.473 40.800 -0.010 0.000 0.969 60 D HN 0.271 nan 8.370 nan 0.000 0.509 61 I N 1.687 122.251 120.570 -0.011 0.000 2.307 61 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 61 I C 0.910 177.027 176.117 0.000 0.000 1.021 61 I CA -0.223 61.072 61.300 -0.007 0.000 1.224 61 I CB 1.740 39.731 38.000 -0.016 0.000 1.376 61 I HN -0.281 nan 8.210 nan 0.000 0.470 62 L N 5.374 126.602 121.223 0.008 0.000 2.766 62 L HA 0.389 4.729 4.340 -0.000 0.000 0.242 62 L C 0.413 177.297 176.870 0.024 0.000 1.136 62 L CA 0.263 55.112 54.840 0.015 0.000 0.933 62 L CB 0.320 42.388 42.059 0.015 0.000 1.241 62 L HN 0.632 nan 8.230 nan 0.000 0.522 63 E N 0.564 120.778 120.200 0.023 0.000 2.381 63 E HA 0.360 4.710 4.350 -0.000 0.000 0.286 63 E C -1.336 175.281 176.600 0.029 0.000 0.960 63 E CA -0.702 55.717 56.400 0.032 0.000 0.793 63 E CB 1.877 31.595 29.700 0.029 0.000 1.225 63 E HN -0.111 nan 8.360 nan 0.000 0.420 64 R N 2.837 123.361 120.500 0.040 0.000 2.750 64 R HA 0.440 4.780 4.340 -0.000 0.000 0.281 64 R C 0.094 176.418 176.300 0.040 0.000 0.972 64 R CA -0.696 55.424 56.100 0.034 0.000 0.912 64 R CB 1.493 31.815 30.300 0.037 0.000 1.187 64 R HN 0.598 nan 8.270 nan 0.000 0.464 65 K N 0.678 121.094 120.400 0.026 0.000 2.399 65 K HA 0.240 4.559 4.320 -0.000 0.000 0.196 65 K C 0.125 176.734 176.600 0.015 0.000 1.103 65 K CA 0.128 56.431 56.287 0.026 0.000 0.986 65 K CB 0.605 33.116 32.500 0.019 0.000 0.952 65 K HN 0.077 nan 8.250 nan 0.000 0.541 66 R N 0.830 121.330 120.500 -0.000 0.000 2.832 66 R HA 0.388 4.728 4.340 -0.000 0.000 0.271 66 R C -0.692 175.586 176.300 -0.037 0.000 0.996 66 R CA -0.689 55.395 56.100 -0.027 0.000 0.977 66 R CB 0.813 31.093 30.300 -0.033 0.000 1.168 66 R HN -0.060 nan 8.270 nan 0.000 0.482 67 L N 1.686 122.854 121.223 -0.091 0.000 2.559 67 L HA 0.120 4.460 4.340 -0.000 0.000 0.274 67 L C -0.221 176.617 176.870 -0.055 0.000 1.205 67 L CA 0.748 55.523 54.840 -0.109 0.000 0.907 67 L CB 0.340 42.245 42.059 -0.255 0.000 1.153 67 L HN 0.543 nan 8.230 nan 0.000 0.490 68 S N 3.927 119.619 115.700 -0.014 0.000 2.513 68 S HA 0.536 5.006 4.470 -0.000 0.000 0.299 68 S C -2.445 172.151 174.600 -0.008 0.000 1.087 68 S CA -1.262 56.930 58.200 -0.013 0.000 1.012 68 S CB 2.250 65.445 63.200 -0.008 0.000 1.044 68 S HN 0.374 nan 8.310 nan 0.000 0.485 69 P HA 0.299 nan 4.420 nan 0.000 0.280 69 P C -1.115 176.155 177.300 -0.050 0.000 1.244 69 P CA -0.433 62.651 63.100 -0.027 0.000 0.784 69 P CB 0.512 32.193 31.700 -0.032 0.000 0.913 70 V N 2.978 122.856 119.914 -0.061 0.000 2.439 70 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 70 V C 0.484 176.502 176.094 -0.126 0.000 1.039 70 V CA -0.563 61.662 62.300 -0.126 0.000 0.913 70 V CB 0.993 32.713 31.823 -0.172 0.000 0.983 70 V HN 0.638 nan 8.190 nan 0.000 0.460 71 A N 3.436 126.171 122.820 -0.142 0.000 2.305 71 A HA 0.790 5.110 4.320 -0.000 0.000 0.322 71 A C 1.005 178.499 177.584 -0.150 0.000 1.187 71 A CA 0.302 52.265 52.037 -0.124 0.000 0.825 71 A CB 1.015 19.958 19.000 -0.095 0.000 1.164 71 A HN 1.773 nan 8.150 nan 0.000 0.498 72 G N 0.925 109.632 108.800 -0.154 0.000 2.296 72 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.188 72 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.188 72 G C -0.061 174.641 174.900 -0.330 0.000 1.000 72 G CA -0.049 44.941 45.100 -0.183 0.000 0.672 72 G HN 0.740 nan 8.290 nan 0.000 0.483 73 I N 3.352 123.716 120.570 -0.344 0.000 2.330 73 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 73 I C -2.008 173.933 176.117 -0.292 0.000 1.001 73 I CA -2.068 58.921 61.300 -0.519 0.000 1.193 73 I CB 1.766 39.553 38.000 -0.354 0.000 1.345 73 I HN -0.066 nan 8.210 nan 0.000 0.461 74 P HA 0.261 nan 4.420 nan 0.000 0.292 74 P C -1.037 176.249 177.300 -0.024 0.000 1.326 74 P CA -0.129 62.917 63.100 -0.091 0.000 0.787 74 P CB 0.854 32.535 31.700 -0.032 0.000 0.903 75 D N 0.403 120.794 120.400 -0.015 0.000 2.760 75 D HA -0.141 4.499 4.640 -0.000 0.000 0.244 75 D C 0.175 176.491 176.300 0.028 0.000 1.123 75 D CA 0.997 55.004 54.000 0.011 0.000 0.719 75 D CB -1.617 39.198 40.800 0.024 0.000 1.045 75 D HN 0.597 nan 8.370 nan 0.000 0.426 76 A N 0.218 123.049 122.820 0.019 0.000 2.450 76 A HA 0.493 4.812 4.320 -0.000 0.000 0.255 76 A C 1.526 179.134 177.584 0.041 0.000 1.096 76 A CA 0.279 52.341 52.037 0.040 0.000 0.778 76 A CB 0.767 19.789 19.000 0.036 0.000 1.031 76 A HN 0.782 nan 8.150 nan 0.000 0.494 77 V N -1.397 118.546 119.914 0.048 0.000 3.480 77 V HA 0.363 4.483 4.120 -0.000 0.000 0.263 77 V C 0.066 176.181 176.094 0.035 0.000 1.442 77 V CA 0.682 63.006 62.300 0.040 0.000 1.053 77 V CB 0.205 32.050 31.823 0.037 0.000 0.846 77 V HN 0.683 nan 8.190 nan 0.000 0.440 78 D N 0.268 120.691 120.400 0.039 0.000 2.753 78 D HA 0.633 5.273 4.640 -0.000 0.000 0.224 78 D C -1.092 175.222 176.300 0.023 0.000 1.213 78 D CA -0.250 53.765 54.000 0.024 0.000 0.833 78 D CB 2.733 43.546 40.800 0.022 0.000 1.607 78 D HN 0.532 nan 8.370 nan 0.000 0.463 79 I N -1.382 119.184 120.570 -0.006 0.000 2.934 79 I HA 0.808 4.978 4.170 -0.000 0.000 0.306 79 I C -1.023 175.055 176.117 -0.065 0.000 1.110 79 I CA -0.730 60.555 61.300 -0.024 0.000 1.019 79 I CB 2.374 40.353 38.000 -0.035 0.000 1.227 79 I HN 0.221 nan 8.210 nan 0.000 0.434 80 S N 2.649 118.292 115.700 -0.094 0.000 2.689 80 S HA 0.756 5.226 4.470 -0.000 0.000 0.274 80 S C -0.947 173.532 174.600 -0.202 0.000 1.176 80 S CA -0.327 57.793 58.200 -0.134 0.000 1.014 80 S CB 1.352 64.486 63.200 -0.110 0.000 1.071 80 S HN 1.076 nan 8.310 nan 0.000 0.478 81 A N 3.865 126.549 122.820 -0.226 0.000 2.249 81 A HA 0.785 5.105 4.320 -0.000 0.000 0.314 81 A C 0.783 178.176 177.584 -0.319 0.000 1.290 81 A CA -0.088 51.797 52.037 -0.253 0.000 0.893 81 A CB 0.356 19.189 19.000 -0.278 0.000 1.165 81 A HN 0.994 nan 8.150 nan 0.000 0.530 82 G N 1.195 109.703 108.800 -0.488 0.000 2.510 82 G HA2 0.425 4.385 3.960 -0.000 0.000 0.280 82 G HA3 0.425 4.385 3.960 -0.000 0.000 0.280 82 G C 1.049 175.816 174.900 -0.223 0.000 1.386 82 G CA 0.087 44.875 45.100 -0.519 0.000 1.047 82 G HN 0.987 nan 8.290 nan 0.000 0.527 83 G N -1.019 107.720 108.800 -0.102 0.000 2.404 83 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 83 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 83 G C 1.145 176.112 174.900 0.111 0.000 1.174 83 G CA 0.779 45.883 45.100 0.008 0.000 0.780 83 G HN 0.338 nan 8.290 nan 0.000 0.537 84 M N 1.085 120.767 119.600 0.137 0.000 2.414 84 M HA 0.275 4.755 4.480 -0.000 0.000 0.357 84 M C -0.082 176.275 176.300 0.095 0.000 1.059 84 M CA -0.075 55.297 55.300 0.120 0.000 0.959 84 M CB 0.016 32.678 32.600 0.104 0.000 1.522 84 M HN 0.543 nan 8.290 nan 0.000 0.551 85 H N -1.702 117.322 119.070 -0.078 0.000 2.933 85 H HA 0.653 5.209 4.556 -0.000 0.000 0.310 85 H C -1.450 173.724 175.328 -0.257 0.000 1.351 85 H CA -0.693 55.239 56.048 -0.193 0.000 1.137 85 H CB 1.074 30.754 29.762 -0.137 0.000 1.853 85 H HN -0.048 nan 8.280 nan 0.000 0.539 86 N N -0.082 118.314 118.700 -0.506 0.000 2.329 86 N HA 0.444 5.184 4.740 -0.000 0.000 0.282 86 N C -1.044 174.212 175.510 -0.423 0.000 1.198 86 N CA -0.548 52.141 53.050 -0.601 0.000 0.790 86 N CB 3.128 41.093 38.487 -0.870 0.000 1.579 86 N HN 0.453 nan 8.380 nan 0.000 0.475 87 L N 0.773 121.856 121.223 -0.234 0.000 2.354 87 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 87 L C -0.766 176.105 176.870 0.002 0.000 1.005 87 L CA -1.022 53.788 54.840 -0.049 0.000 0.819 87 L CB 2.328 44.397 42.059 0.017 0.000 1.311 87 L HN 0.111 nan 8.230 nan 0.000 0.423 88 V N 3.152 123.131 119.914 0.108 0.000 2.569 88 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 88 V C -0.709 175.487 176.094 0.171 0.000 1.044 88 V CA -0.465 61.923 62.300 0.146 0.000 0.874 88 V CB 2.274 34.226 31.823 0.214 0.000 1.002 88 V HN 0.431 nan 8.190 nan 0.000 0.424 89 L N 5.340 126.634 121.223 0.119 0.000 2.307 89 L HA 0.823 5.163 4.340 -0.000 0.000 0.282 89 L C 0.601 177.540 176.870 0.116 0.000 1.051 89 L CA 0.661 55.568 54.840 0.111 0.000 0.804 89 L CB 1.888 43.990 42.059 0.072 0.000 1.197 89 L HN 0.936 nan 8.230 nan 0.000 0.431 90 T N 0.412 115.044 114.554 0.129 0.000 2.948 90 T HA 0.362 4.711 4.350 -0.000 0.000 0.285 90 T C 0.963 175.709 174.700 0.076 0.000 1.019 90 T CA -0.519 61.653 62.100 0.119 0.000 1.013 90 T CB 1.319 70.300 68.868 0.188 0.000 1.117 90 T HN 0.529 nan 8.240 nan 0.000 0.533 91 K N 0.939 121.375 120.400 0.061 0.000 2.089 91 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 91 K C 2.369 178.991 176.600 0.038 0.000 1.048 91 K CA 2.426 58.738 56.287 0.042 0.000 0.926 91 K CB -0.933 31.588 32.500 0.034 0.000 0.714 91 K HN 0.726 nan 8.250 nan 0.000 0.448 92 S N -2.114 113.611 115.700 0.043 0.000 2.489 92 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 92 S C 1.379 175.992 174.600 0.022 0.000 0.995 92 S CA 0.564 58.782 58.200 0.029 0.000 0.934 92 S CB 0.073 63.291 63.200 0.029 0.000 0.771 92 S HN 0.573 nan 8.310 nan 0.000 0.522 93 G N 0.756 109.575 108.800 0.032 0.000 2.143 93 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.175 93 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.175 93 G C -0.660 174.242 174.900 0.005 0.000 1.004 93 G CA -0.155 44.957 45.100 0.021 0.000 0.671 93 G HN 0.487 nan 8.290 nan 0.000 0.512 94 D N 0.135 120.541 120.400 0.011 0.000 2.313 94 D HA 0.581 5.221 4.640 -0.000 0.000 0.247 94 D C 0.771 177.048 176.300 -0.039 0.000 1.094 94 D CA 0.161 54.126 54.000 -0.059 0.000 0.925 94 D CB 1.236 41.982 40.800 -0.090 0.000 1.188 94 D HN 0.283 nan 8.370 nan 0.000 0.430 95 I N 1.976 122.459 120.570 -0.145 0.000 2.382 95 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 95 I C -0.753 175.261 176.117 -0.171 0.000 1.002 95 I CA -0.783 60.488 61.300 -0.047 0.000 1.135 95 I CB 0.755 38.773 38.000 0.031 0.000 1.288 95 I HN 0.145 nan 8.210 nan 0.000 0.448 96 Y N 4.046 124.388 120.300 0.070 0.000 2.361 96 Y HA 0.530 5.080 4.550 0.000 0.000 0.332 96 Y C 0.634 176.611 175.900 0.128 0.000 1.101 96 Y CA -0.375 57.785 58.100 0.098 0.000 1.137 96 Y CB 1.997 40.532 38.460 0.125 0.000 1.207 96 Y HN 0.578 nan 8.280 nan 0.000 0.463 97 S N 2.783 118.650 115.700 0.279 0.000 2.595 97 S HA 0.907 5.377 4.470 -0.000 0.000 0.281 97 S C -1.314 173.449 174.600 0.271 0.000 1.117 97 S CA -0.813 57.483 58.200 0.160 0.000 0.873 97 S CB 1.940 65.221 63.200 0.135 0.000 1.108 97 S HN 0.639 nan 8.310 nan 0.000 0.477 98 F N -1.954 118.064 119.950 0.113 0.000 2.688 98 F HA 0.904 5.431 4.527 -0.000 0.000 0.308 98 F C -0.019 175.818 175.800 0.061 0.000 1.117 98 F CA 0.008 58.047 58.000 0.065 0.000 0.976 98 F CB 1.047 40.068 39.000 0.036 0.000 1.291 98 F HN 1.336 nan 8.300 nan 0.000 0.439 99 G N -0.383 108.535 108.800 0.198 0.000 2.302 99 G HA2 0.195 4.154 3.960 -0.000 0.000 0.276 99 G HA3 0.195 4.154 3.960 -0.000 0.000 0.276 99 G C -1.573 173.370 174.900 0.073 0.000 1.316 99 G CA -0.510 44.654 45.100 0.107 0.000 0.988 99 G HN 1.430 nan 8.290 nan 0.000 0.479 100 C N 1.094 120.428 119.300 0.055 0.000 2.663 100 C HA 0.556 5.016 4.460 -0.000 0.000 0.398 100 C C 1.284 176.267 174.990 -0.012 0.000 1.356 100 C CA 0.228 59.263 59.018 0.029 0.000 1.629 100 C CB -1.101 26.660 27.740 0.036 0.000 2.402 100 C HN 0.684 nan 8.230 nan 0.000 0.598 101 N N 2.947 121.641 118.700 -0.009 0.000 2.321 101 N HA 0.119 4.859 4.740 -0.000 0.000 0.242 101 N C 0.918 176.417 175.510 -0.019 0.000 1.141 101 N CA 0.056 53.089 53.050 -0.028 0.000 0.864 101 N CB -0.072 38.408 38.487 -0.012 0.000 1.100 101 N HN 0.687 nan 8.380 nan 0.000 0.510 102 D N 0.135 120.527 120.400 -0.012 0.000 2.218 102 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 102 D C 0.980 177.275 176.300 -0.008 0.000 0.976 102 D CA 1.101 55.099 54.000 -0.004 0.000 0.853 102 D CB 0.379 41.183 40.800 0.006 0.000 0.939 102 D HN 0.375 nan 8.370 nan 0.000 0.481 103 E N -1.160 119.027 120.200 -0.022 0.000 2.489 103 E HA 0.224 4.574 4.350 -0.000 0.000 0.204 103 E C 1.142 177.727 176.600 -0.024 0.000 1.006 103 E CA 0.377 56.763 56.400 -0.024 0.000 0.936 103 E CB 1.239 30.921 29.700 -0.031 0.000 1.002 103 E HN 0.238 nan 8.360 nan 0.000 0.488 104 G N 1.284 110.071 108.800 -0.022 0.000 2.138 104 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.193 104 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.193 104 G C 1.055 176.003 174.900 0.081 0.000 0.998 104 G CA 0.352 45.463 45.100 0.018 0.000 0.668 104 G HN 0.346 nan 8.290 nan 0.000 0.516 105 A N -0.392 122.389 122.820 -0.066 0.000 2.172 105 A HA 0.422 4.742 4.320 -0.000 0.000 0.216 105 A C 2.161 179.740 177.584 -0.009 0.000 1.154 105 A CA 1.530 53.431 52.037 -0.227 0.000 0.701 105 A CB -0.188 18.327 19.000 -0.808 0.000 0.789 105 A HN 0.782 nan 8.150 nan 0.000 0.465 106 L N -1.363 119.888 121.223 0.047 0.000 2.567 106 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 106 L C 1.641 178.489 176.870 -0.036 0.000 1.119 106 L CA 0.410 55.299 54.840 0.082 0.000 0.871 106 L CB -0.421 41.647 42.059 0.016 0.000 1.036 106 L HN 0.509 nan 8.230 nan 0.000 0.459 107 G N 2.390 111.087 108.800 -0.172 0.000 2.341 107 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 107 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 107 G C 0.246 174.867 174.900 -0.465 0.000 1.021 107 G CA 0.919 45.582 45.100 -0.729 0.000 0.905 107 G HN 0.631 nan 8.290 nan 0.000 0.508 108 R N -1.850 118.512 120.500 -0.230 0.000 2.716 108 R HA 0.538 4.877 4.340 -0.000 0.000 0.271 108 R C -1.580 174.664 176.300 -0.093 0.000 1.028 108 R CA -1.077 54.923 56.100 -0.166 0.000 0.883 108 R CB 0.608 30.821 30.300 -0.145 0.000 1.250 108 R HN -0.009 nan 8.270 nan 0.000 0.465 109 D N 0.866 121.221 120.400 -0.076 0.000 2.382 109 D HA 0.046 4.686 4.640 -0.000 0.000 0.259 109 D C -0.302 175.981 176.300 -0.029 0.000 1.224 109 D CA 0.761 54.733 54.000 -0.047 0.000 0.894 109 D CB 1.269 42.043 40.800 -0.043 0.000 1.127 109 D HN 0.561 nan 8.370 nan 0.000 0.487 110 T N 1.888 116.430 114.554 -0.020 0.000 3.275 110 T HA 0.148 4.498 4.350 -0.000 0.000 0.265 110 T C 1.277 175.974 174.700 -0.004 0.000 0.978 110 T CA -0.154 61.943 62.100 -0.006 0.000 0.923 110 T CB -0.148 68.720 68.868 0.001 0.000 1.126 110 T HN 0.228 nan 8.240 nan 0.000 0.538 111 S N 1.086 116.781 115.700 -0.008 0.000 2.338 111 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 111 S C 1.383 175.981 174.600 -0.003 0.000 1.032 111 S CA 1.102 59.298 58.200 -0.006 0.000 0.999 111 S CB -0.338 62.857 63.200 -0.009 0.000 0.905 111 S HN 0.907 nan 8.310 nan 0.000 0.439 112 E N 2.566 122.764 120.200 -0.003 0.000 2.442 112 E HA 0.106 4.456 4.350 -0.000 0.000 0.262 112 E C -0.472 176.129 176.600 0.002 0.000 1.004 112 E CA -0.169 56.230 56.400 -0.001 0.000 0.928 112 E CB -0.212 29.487 29.700 -0.002 0.000 0.937 112 E HN 0.266 nan 8.360 nan 0.000 0.446 113 D N 0.794 121.195 120.400 0.001 0.000 2.455 113 D HA 0.405 5.045 4.640 -0.000 0.000 0.241 113 D C 1.379 177.682 176.300 0.004 0.000 1.138 113 D CA 1.549 55.551 54.000 0.003 0.000 0.877 113 D CB 0.940 41.740 40.800 0.001 0.000 1.187 113 D HN 1.010 nan 8.370 nan 0.000 0.451 114 G N 1.650 110.454 108.800 0.007 0.000 2.166 114 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 114 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 114 G C 1.080 175.986 174.900 0.011 0.000 0.986 114 G CA 0.962 46.066 45.100 0.007 0.000 0.683 114 G HN 0.585 nan 8.290 nan 0.000 0.527 115 S N -0.059 115.650 115.700 0.016 0.000 2.522 115 S HA 0.078 4.548 4.470 -0.000 0.000 0.227 115 S C 1.729 176.355 174.600 0.044 0.000 0.986 115 S CA 1.302 59.516 58.200 0.023 0.000 0.929 115 S CB 0.080 63.289 63.200 0.015 0.000 0.769 115 S HN 0.775 nan 8.310 nan 0.000 0.529 116 E N 0.978 121.206 120.200 0.048 0.000 2.476 116 E HA 0.218 4.568 4.350 -0.000 0.000 0.199 116 E C 0.832 177.494 176.600 0.104 0.000 1.021 116 E CA 0.276 56.723 56.400 0.078 0.000 0.907 116 E CB -0.453 29.281 29.700 0.057 0.000 0.974 116 E HN 0.437 nan 8.360 nan 0.000 0.489 117 S N -0.119 115.615 115.700 0.058 0.000 2.575 117 S HA 0.207 4.677 4.470 -0.000 0.000 0.215 117 S C 0.742 175.325 174.600 -0.029 0.000 0.966 117 S CA 0.597 58.816 58.200 0.032 0.000 0.911 117 S CB 0.156 63.360 63.200 0.006 0.000 0.780 117 S HN 0.539 nan 8.310 nan 0.000 0.514 118 K N 1.952 122.345 120.400 -0.012 0.000 2.469 118 K HA 0.699 5.019 4.320 -0.000 0.000 0.254 118 K C -3.525 173.076 176.600 0.002 0.000 0.939 118 K CA -2.421 53.813 56.287 -0.087 0.000 0.812 118 K CB -0.064 32.397 32.500 -0.064 0.000 1.301 118 K HN -0.134 nan 8.250 nan 0.000 0.433 119 P HA 0.329 nan 4.420 nan 0.000 0.268 119 P C -0.997 176.441 177.300 0.230 0.000 1.205 119 P CA 0.255 63.465 63.100 0.182 0.000 0.771 119 P CB 0.716 32.444 31.700 0.048 0.000 0.858 120 D N 0.997 121.602 120.400 0.342 0.000 2.655 120 D HA 0.314 4.954 4.640 -0.000 0.000 0.229 120 D C -1.421 174.964 176.300 0.142 0.000 1.229 120 D CA -0.647 53.528 54.000 0.291 0.000 0.807 120 D CB 1.071 41.945 40.800 0.124 0.000 1.514 120 D HN 0.033 nan 8.370 nan 0.000 0.444 121 L N 1.810 122.969 121.223 -0.105 0.000 2.467 121 L HA 0.451 4.791 4.340 -0.000 0.000 0.270 121 L C -0.481 176.209 176.870 -0.301 0.000 1.205 121 L CA 0.271 54.807 54.840 -0.508 0.000 0.828 121 L CB 0.281 42.050 42.059 -0.483 0.000 1.101 121 L HN 0.396 nan 8.230 nan 0.000 0.479 122 I N 2.969 123.332 120.570 -0.345 0.000 2.412 122 I HA 0.204 4.374 4.170 -0.000 0.000 0.296 122 I C -0.639 175.292 176.117 -0.310 0.000 0.987 122 I CA -0.738 60.366 61.300 -0.327 0.000 1.180 122 I CB 1.588 39.355 38.000 -0.389 0.000 1.340 122 I HN 0.568 nan 8.210 nan 0.000 0.455 123 D N 7.265 127.490 120.400 -0.291 0.000 2.339 123 D HA 0.488 5.128 4.640 -0.000 0.000 0.241 123 D C -0.966 175.168 176.300 -0.276 0.000 1.183 123 D CA 0.225 54.080 54.000 -0.241 0.000 0.859 123 D CB 0.520 41.208 40.800 -0.187 0.000 1.067 123 D HN 0.266 nan 8.370 nan 0.000 0.484 124 L N 4.524 125.587 121.223 -0.267 0.000 2.354 124 L HA 0.431 4.771 4.340 -0.000 0.000 0.264 124 L C -1.322 175.375 176.870 -0.289 0.000 1.008 124 L CA -1.899 52.738 54.840 -0.338 0.000 0.819 124 L CB 1.921 43.772 42.059 -0.348 0.000 1.339 124 L HN 0.244 nan 8.230 nan 0.000 0.420 125 P HA -0.031 nan 4.420 nan 0.000 0.218 125 P C 0.311 177.508 177.300 -0.171 0.000 1.148 125 P CA 0.656 63.620 63.100 -0.227 0.000 0.822 125 P CB 0.291 31.850 31.700 -0.234 0.000 0.784 126 G N -2.026 106.652 108.800 -0.204 0.000 2.911 126 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 126 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 126 G C -1.238 173.593 174.900 -0.116 0.000 1.283 126 G CA -0.521 44.505 45.100 -0.124 0.000 0.805 126 G HN -0.311 nan 8.290 nan 0.000 0.548 127 K N -0.100 120.259 120.400 -0.068 0.000 2.087 127 K HA 0.759 5.078 4.320 -0.000 0.000 0.255 127 K C 0.091 176.674 176.600 -0.027 0.000 0.988 127 K CA -0.414 55.844 56.287 -0.047 0.000 0.915 127 K CB 1.618 34.104 32.500 -0.024 0.000 1.043 127 K HN 0.686 nan 8.250 nan 0.000 0.457 128 A N 1.770 124.585 122.820 -0.008 0.000 2.306 128 A HA 0.575 4.895 4.320 -0.000 0.000 0.330 128 A C 0.749 178.350 177.584 0.029 0.000 1.146 128 A CA -0.536 51.513 52.037 0.021 0.000 0.827 128 A CB 0.494 19.520 19.000 0.042 0.000 1.178 128 A HN 0.665 nan 8.150 nan 0.000 0.490 129 L N -0.130 121.116 121.223 0.037 0.000 2.445 129 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 129 L C -0.006 176.884 176.870 0.034 0.000 1.053 129 L CA 0.451 55.311 54.840 0.033 0.000 0.841 129 L CB 0.218 42.295 42.059 0.030 0.000 1.074 129 L HN 0.651 nan 8.230 nan 0.000 0.479 130 C N 0.382 119.706 119.300 0.040 0.000 2.707 130 C HA 0.677 5.137 4.460 -0.000 0.000 0.313 130 C C -0.208 174.806 174.990 0.041 0.000 1.209 130 C CA -1.083 57.955 59.018 0.033 0.000 1.635 130 C CB 1.926 29.680 27.740 0.024 0.000 2.206 130 C HN 0.254 nan 8.230 nan 0.000 0.485 131 I N 0.352 120.937 120.570 0.025 0.000 2.828 131 I HA 0.913 5.083 4.170 -0.000 0.000 0.302 131 I C -0.474 175.629 176.117 -0.025 0.000 1.101 131 I CA -0.188 61.121 61.300 0.015 0.000 1.031 131 I CB 2.278 40.298 38.000 0.034 0.000 1.231 131 I HN 0.723 nan 8.210 nan 0.000 0.427 132 S N 3.059 118.719 115.700 -0.067 0.000 2.556 132 S HA 0.953 5.423 4.470 -0.000 0.000 0.271 132 S C -0.944 173.542 174.600 -0.190 0.000 1.135 132 S CA -0.542 57.598 58.200 -0.100 0.000 0.858 132 S CB 1.895 65.059 63.200 -0.059 0.000 1.114 132 S HN 1.433 nan 8.310 nan 0.000 0.468 133 A N 0.908 123.581 122.820 -0.244 0.000 2.486 133 A HA 0.965 5.285 4.320 -0.000 0.000 0.300 133 A C 0.150 177.460 177.584 -0.457 0.000 1.048 133 A CA -0.367 51.447 52.037 -0.372 0.000 0.696 133 A CB 1.285 20.053 19.000 -0.386 0.000 1.278 133 A HN 1.562 nan 8.150 nan 0.000 0.405 134 G N -0.406 107.967 108.800 -0.712 0.000 2.990 134 G HA2 0.485 4.445 3.960 -0.000 0.000 0.208 134 G HA3 0.485 4.445 3.960 -0.000 0.000 0.208 134 G C -0.278 174.529 174.900 -0.155 0.000 1.334 134 G CA -0.000 44.830 45.100 -0.449 0.000 1.024 134 G HN 0.470 nan 8.290 nan 0.000 0.574 135 D N -0.627 119.773 120.400 -0.000 0.000 2.194 135 D HA 0.087 4.727 4.640 -0.000 0.000 0.204 135 D C 1.851 178.216 176.300 0.108 0.000 0.964 135 D CA 1.255 55.292 54.000 0.061 0.000 0.846 135 D CB 0.403 41.247 40.800 0.074 0.000 0.962 135 D HN 0.184 nan 8.370 nan 0.000 0.490 136 S N -1.045 114.709 115.700 0.091 0.000 2.960 136 S HA 0.069 4.539 4.470 -0.000 0.000 0.256 136 S C -0.007 174.550 174.600 -0.071 0.000 1.017 136 S CA -0.640 57.566 58.200 0.011 0.000 1.144 136 S CB 0.668 63.887 63.200 0.031 0.000 1.109 136 S HN 0.417 nan 8.310 nan 0.000 0.638 137 H N -0.509 118.464 119.070 -0.161 0.000 2.946 137 H HA 0.811 5.367 4.556 -0.000 0.000 0.365 137 H C -1.506 173.642 175.328 -0.301 0.000 1.197 137 H CA -0.645 55.197 56.048 -0.342 0.000 1.131 137 H CB 1.440 30.871 29.762 -0.550 0.000 1.849 137 H HN -0.049 nan 8.280 nan 0.000 0.555 138 S N -0.324 115.010 115.700 -0.610 0.000 2.618 138 S HA 0.864 5.334 4.470 -0.000 0.000 0.277 138 S C -1.126 172.892 174.600 -0.970 0.000 1.138 138 S CA -0.202 57.520 58.200 -0.797 0.000 0.844 138 S CB 1.974 64.648 63.200 -0.877 0.000 1.127 138 S HN 1.047 nan 8.310 nan 0.000 0.474 139 A N 0.283 122.668 122.820 -0.725 0.000 2.612 139 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 139 A C -0.884 176.579 177.584 -0.202 0.000 1.075 139 A CA -0.697 51.059 52.037 -0.468 0.000 0.680 139 A CB 0.543 19.459 19.000 -0.141 0.000 1.279 139 A HN 1.677 nan 8.150 nan 0.000 0.411 140 C N -0.359 118.954 119.300 0.022 0.000 3.241 140 C HA 0.883 5.343 4.460 -0.000 0.000 0.312 140 C C -1.366 173.712 174.990 0.147 0.000 1.350 140 C CA -0.833 58.263 59.018 0.128 0.000 1.415 140 C CB 0.720 28.613 27.740 0.254 0.000 1.770 140 C HN 1.415 nan 8.230 nan 0.000 0.466 141 L N 2.172 123.462 121.223 0.111 0.000 2.316 141 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 141 L C -0.345 176.582 176.870 0.094 0.000 1.006 141 L CA -0.521 54.382 54.840 0.104 0.000 0.836 141 L CB 0.805 42.901 42.059 0.062 0.000 1.221 141 L HN 0.823 nan 8.230 nan 0.000 0.418 142 L N 3.740 125.034 121.223 0.118 0.000 2.472 142 L HA 0.185 4.525 4.340 -0.000 0.000 0.260 142 L C 1.342 178.243 176.870 0.052 0.000 1.209 142 L CA -0.098 54.782 54.840 0.066 0.000 0.817 142 L CB 0.470 42.565 42.059 0.059 0.000 1.106 142 L HN 0.667 nan 8.230 nan 0.000 0.479 143 E N 0.463 120.681 120.200 0.029 0.000 2.333 143 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 143 E C 0.667 177.287 176.600 0.034 0.000 1.007 143 E CA 1.398 57.814 56.400 0.026 0.000 0.845 143 E CB 0.003 29.711 29.700 0.015 0.000 0.766 143 E HN 0.730 nan 8.360 nan 0.000 0.507 144 D N -1.821 118.605 120.400 0.043 0.000 2.349 144 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 144 D C 1.108 177.442 176.300 0.057 0.000 1.063 144 D CA 0.439 54.468 54.000 0.049 0.000 0.847 144 D CB 0.716 41.546 40.800 0.051 0.000 0.933 144 D HN 0.090 nan 8.370 nan 0.000 0.513 145 G N 0.190 109.028 108.800 0.063 0.000 2.144 145 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 145 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 145 G C 0.076 175.016 174.900 0.068 0.000 0.988 145 G CA -0.504 44.629 45.100 0.055 0.000 0.659 145 G HN 0.321 nan 8.290 nan 0.000 0.522 146 R N -0.290 120.281 120.500 0.119 0.000 2.410 146 R HA 0.532 4.872 4.340 -0.000 0.000 0.288 146 R C -0.172 176.249 176.300 0.201 0.000 1.051 146 R CA -0.479 55.715 56.100 0.158 0.000 1.021 146 R CB 1.772 32.261 30.300 0.314 0.000 1.032 146 R HN 0.055 nan 8.270 nan 0.000 0.481 147 V N 5.168 125.135 119.914 0.088 0.000 2.294 147 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 147 V C -0.533 175.599 176.094 0.062 0.000 1.027 147 V CA -0.347 62.010 62.300 0.096 0.000 0.823 147 V CB 0.239 32.068 31.823 0.009 0.000 1.030 147 V HN 0.550 nan 8.190 nan 0.000 0.457 148 F N 3.240 123.247 119.950 0.095 0.000 2.404 148 F HA 0.769 5.296 4.527 -0.000 0.000 0.339 148 F C 0.592 176.503 175.800 0.185 0.000 1.105 148 F CA -0.145 57.961 58.000 0.176 0.000 1.087 148 F CB 1.684 40.832 39.000 0.247 0.000 1.143 148 F HN 0.537 nan 8.300 nan 0.000 0.491 149 A N 3.270 126.273 122.820 0.306 0.000 2.566 149 A HA 0.879 5.199 4.320 -0.000 0.000 0.292 149 A C -1.981 175.779 177.584 0.293 0.000 1.112 149 A CA -0.652 51.411 52.037 0.043 0.000 0.707 149 A CB 1.209 20.176 19.000 -0.054 0.000 1.302 149 A HN 0.918 nan 8.150 nan 0.000 0.409 150 W N -1.063 120.238 121.300 0.002 0.000 3.005 150 W HA 0.704 5.364 4.660 -0.000 0.000 0.343 150 W C 0.280 176.736 176.519 -0.105 0.000 1.243 150 W CA -0.397 56.920 57.345 -0.047 0.000 1.186 150 W CB 0.179 29.624 29.460 -0.026 0.000 1.453 150 W HN 2.272 nan 8.180 nan 0.000 0.575 151 G N 0.949 109.810 108.800 0.101 0.000 2.481 151 G HA2 0.411 4.371 3.960 -0.000 0.000 0.230 151 G HA3 0.411 4.371 3.960 -0.000 0.000 0.230 151 G C -0.180 174.622 174.900 -0.164 0.000 1.210 151 G CA 0.848 45.916 45.100 -0.054 0.000 0.936 151 G HN 2.519 nan 8.290 nan 0.000 0.583 152 S N -1.435 114.109 115.700 -0.259 0.000 2.611 152 S HA 0.767 5.237 4.470 -0.000 0.000 0.268 152 S C -0.943 173.409 174.600 -0.413 0.000 1.156 152 S CA -0.511 57.473 58.200 -0.360 0.000 0.817 152 S CB 1.527 64.652 63.200 -0.125 0.000 1.122 152 S HN 1.376 nan 8.310 nan 0.000 0.466 153 F N 0.929 120.881 119.950 0.004 0.000 2.408 153 F HA 0.805 5.332 4.527 -0.000 0.000 0.325 153 F C 0.804 176.629 175.800 0.040 0.000 1.082 153 F CA -0.808 57.197 58.000 0.009 0.000 1.032 153 F CB 1.162 40.133 39.000 -0.048 0.000 1.259 153 F HN 0.800 nan 8.300 nan 0.000 0.503 154 R N 1.196 121.854 120.500 0.265 0.000 2.533 154 R HA 0.336 4.676 4.340 -0.000 0.000 0.288 154 R C -1.726 174.660 176.300 0.144 0.000 1.039 154 R CA -0.663 55.538 56.100 0.169 0.000 0.909 154 R CB 1.186 31.568 30.300 0.136 0.000 1.195 154 R HN 0.809 nan 8.270 nan 0.000 0.438 155 D N 1.876 122.341 120.400 0.108 0.000 2.595 155 D HA 0.112 4.752 4.640 -0.000 0.000 0.268 155 D C 0.850 177.146 176.300 -0.006 0.000 1.181 155 D CA -0.234 53.797 54.000 0.051 0.000 1.085 155 D CB 0.336 41.165 40.800 0.048 0.000 1.186 155 D HN 0.392 nan 8.370 nan 0.000 0.621 156 S N -1.390 114.232 115.700 -0.129 0.000 2.419 156 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 156 S C 1.443 175.922 174.600 -0.201 0.000 1.016 156 S CA 1.160 59.240 58.200 -0.199 0.000 0.974 156 S CB -0.999 62.018 63.200 -0.304 0.000 0.786 156 S HN 0.569 nan 8.310 nan 0.000 0.492 157 H N 1.284 120.371 119.070 0.028 0.000 2.448 157 H HA 0.475 5.031 4.556 -0.000 0.000 0.292 157 H C 1.579 176.927 175.328 0.033 0.000 1.035 157 H CA 0.495 56.559 56.048 0.027 0.000 1.349 157 H CB 0.084 29.860 29.762 0.023 0.000 1.425 157 H HN 0.643 nan 8.280 nan 0.000 0.539 158 G N 0.132 109.016 108.800 0.140 0.000 2.240 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.199 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.199 158 G C -1.229 173.733 174.900 0.103 0.000 1.342 158 G CA -0.601 44.560 45.100 0.103 0.000 1.145 158 G HN 0.294 nan 8.290 nan 0.000 0.477 159 N N 0.978 119.727 118.700 0.083 0.000 2.447 159 N HA 0.344 5.084 4.740 -0.000 0.000 0.263 159 N C 1.375 176.935 175.510 0.084 0.000 1.226 159 N CA 0.529 53.624 53.050 0.075 0.000 0.906 159 N CB 0.729 39.247 38.487 0.050 0.000 1.060 159 N HN 0.490 nan 8.380 nan 0.000 0.468 160 M N 1.792 121.452 119.600 0.101 0.000 2.730 160 M HA 0.271 4.751 4.480 -0.000 0.000 0.258 160 M C 1.007 177.361 176.300 0.090 0.000 1.279 160 M CA 0.423 55.788 55.300 0.108 0.000 1.183 160 M CB 0.132 32.823 32.600 0.151 0.000 1.291 160 M HN 0.666 nan 8.290 nan 0.000 0.518 161 G N 0.836 109.681 108.800 0.075 0.000 2.663 161 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 161 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 161 G C -0.464 174.458 174.900 0.037 0.000 1.288 161 G CA -0.655 44.465 45.100 0.034 0.000 0.836 161 G HN 0.158 nan 8.290 nan 0.000 0.584 162 L N 0.580 121.780 121.223 -0.037 0.000 2.095 162 L HA 0.300 4.640 4.340 -0.000 0.000 0.204 162 L C 2.243 179.170 176.870 0.095 0.000 1.080 162 L CA 3.042 57.847 54.840 -0.058 0.000 0.759 162 L CB -0.459 41.534 42.059 -0.109 0.000 0.914 162 L HN 1.310 nan 8.230 nan 0.000 0.439 163 T N -4.620 109.967 114.554 0.056 0.000 2.870 163 T HA 0.227 4.577 4.350 -0.000 0.000 0.277 163 T C 0.964 175.694 174.700 0.050 0.000 1.000 163 T CA -0.264 61.869 62.100 0.054 0.000 0.982 163 T CB 0.727 69.611 68.868 0.027 0.000 1.249 163 T HN -0.049 nan 8.240 nan 0.000 0.589 164 I N 0.727 121.319 120.570 0.036 0.000 2.756 164 I HA -0.008 4.162 4.170 -0.000 0.000 0.262 164 I C 1.230 177.360 176.117 0.022 0.000 1.225 164 I CA 1.195 62.512 61.300 0.029 0.000 1.472 164 I CB -0.637 37.375 38.000 0.019 0.000 1.094 164 I HN 0.559 nan 8.210 nan 0.000 0.454 165 D N 0.671 121.083 120.400 0.019 0.000 2.289 165 D HA 0.210 4.850 4.640 -0.000 0.000 0.207 165 D C 1.330 177.639 176.300 0.015 0.000 0.966 165 D CA 1.133 55.142 54.000 0.014 0.000 0.868 165 D CB 0.182 40.988 40.800 0.011 0.000 0.943 165 D HN 0.460 nan 8.370 nan 0.000 0.514 166 G N 0.153 108.965 108.800 0.020 0.000 2.265 166 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 166 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 166 G C -0.815 174.091 174.900 0.011 0.000 1.299 166 G CA -0.848 44.263 45.100 0.018 0.000 1.117 166 G HN 0.056 nan 8.290 nan 0.000 0.485 167 N N 1.017 119.720 118.700 0.005 0.000 2.399 167 N HA 0.519 5.259 4.740 -0.000 0.000 0.250 167 N C -0.209 175.306 175.510 0.008 0.000 1.272 167 N CA 0.157 53.205 53.050 -0.004 0.000 0.928 167 N CB 0.493 38.979 38.487 -0.002 0.000 1.158 167 N HN 0.429 nan 8.380 nan 0.000 0.463 168 K N 2.018 122.429 120.400 0.019 0.000 2.646 168 K HA 0.246 4.566 4.320 -0.000 0.000 0.210 168 K C 0.386 177.034 176.600 0.079 0.000 1.020 168 K CA -0.454 55.865 56.287 0.052 0.000 1.040 168 K CB 1.098 33.645 32.500 0.079 0.000 1.253 168 K HN 0.334 nan 8.250 nan 0.000 0.532 169 R N 0.121 120.643 120.500 0.038 0.000 2.200 169 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 169 R C 0.841 177.130 176.300 -0.017 0.000 1.127 169 R CA 0.863 56.974 56.100 0.017 0.000 0.989 169 R CB -0.382 29.913 30.300 -0.007 0.000 0.869 169 R HN 0.595 nan 8.270 nan 0.000 0.459 170 T N -1.585 112.965 114.554 -0.006 0.000 2.893 170 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 170 T C -2.937 171.782 174.700 0.032 0.000 1.028 170 T CA -2.604 59.454 62.100 -0.071 0.000 0.995 170 T CB 2.899 71.725 68.868 -0.070 0.000 1.051 170 T HN -0.251 nan 8.240 nan 0.000 0.470 171 P HA 0.326 nan 4.420 nan 0.000 0.265 171 P C -0.519 176.988 177.300 0.346 0.000 1.187 171 P CA -0.238 63.031 63.100 0.282 0.000 0.766 171 P CB 0.140 31.898 31.700 0.097 0.000 0.820 172 I N -1.860 118.909 120.570 0.332 0.000 2.722 172 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 172 I C -0.770 175.108 176.117 -0.397 0.000 1.161 172 I CA -1.323 60.013 61.300 0.060 0.000 1.032 172 I CB 2.416 40.427 38.000 0.019 0.000 1.244 172 I HN 0.008 nan 8.210 nan 0.000 0.421 173 D N 3.802 123.661 120.400 -0.902 0.000 2.434 173 D HA 0.093 4.733 4.640 -0.000 0.000 0.252 173 D C 0.169 176.207 176.300 -0.437 0.000 1.185 173 D CA 0.227 53.586 54.000 -1.067 0.000 0.886 173 D CB 1.424 41.724 40.800 -0.832 0.000 1.148 173 D HN 0.664 nan 8.370 nan 0.000 0.483 174 L N 4.126 125.155 121.223 -0.324 0.000 2.357 174 L HA 0.197 4.537 4.340 -0.000 0.000 0.211 174 L C 1.217 177.985 176.870 -0.170 0.000 1.075 174 L CA 0.776 55.514 54.840 -0.171 0.000 0.830 174 L CB 0.106 42.108 42.059 -0.095 0.000 0.996 174 L HN 0.508 nan 8.230 nan 0.000 0.467 175 M N 0.644 120.125 119.600 -0.198 0.000 3.076 175 M HA 0.218 4.698 4.480 -0.000 0.000 0.296 175 M C -0.071 176.120 176.300 -0.181 0.000 1.185 175 M CA -0.113 55.058 55.300 -0.216 0.000 0.932 175 M CB -0.375 32.081 32.600 -0.240 0.000 1.288 175 M HN 0.145 nan 8.290 nan 0.000 0.536 176 E N 0.374 120.475 120.200 -0.165 0.000 2.585 176 E HA 0.197 4.547 4.350 -0.000 0.000 0.252 176 E C 1.240 177.785 176.600 -0.091 0.000 0.981 176 E CA 1.337 57.662 56.400 -0.125 0.000 0.943 176 E CB 0.404 30.037 29.700 -0.111 0.000 0.923 176 E HN 0.776 nan 8.360 nan 0.000 0.486 177 G N 3.445 112.207 108.800 -0.063 0.000 2.308 177 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 177 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 177 G C 0.350 175.225 174.900 -0.041 0.000 1.032 177 G CA 0.127 45.202 45.100 -0.042 0.000 0.623 177 G HN 0.611 nan 8.290 nan 0.000 0.506 178 T N 1.489 115.998 114.554 -0.076 0.000 2.882 178 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 178 T C 0.166 174.839 174.700 -0.045 0.000 0.992 178 T CA -0.162 61.893 62.100 -0.075 0.000 1.076 178 T CB 2.505 71.272 68.868 -0.168 0.000 0.961 178 T HN 0.494 nan 8.240 nan 0.000 0.490 179 V N 2.874 122.783 119.914 -0.008 0.000 2.407 179 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 179 V C 0.177 176.274 176.094 0.006 0.000 1.037 179 V CA -0.652 61.655 62.300 0.011 0.000 0.900 179 V CB 0.747 32.594 31.823 0.040 0.000 0.983 179 V HN 1.058 nan 8.190 nan 0.000 0.459 180 C N 3.444 122.747 119.300 0.005 0.000 2.486 180 C HA 0.555 5.015 4.460 -0.000 0.000 0.348 180 C C 1.226 176.221 174.990 0.008 0.000 1.203 180 C CA -0.552 58.471 59.018 0.008 0.000 1.911 180 C CB 1.184 28.925 27.740 0.002 0.000 2.340 180 C HN 1.049 nan 8.230 nan 0.000 0.511 181 C N -0.957 118.345 119.300 0.005 0.000 3.785 181 C HA 0.608 5.068 4.460 -0.000 0.000 0.312 181 C C 0.233 175.218 174.990 -0.008 0.000 1.566 181 C CA -0.212 58.801 59.018 -0.007 0.000 1.837 181 C CB -1.499 26.223 27.740 -0.030 0.000 2.826 181 C HN 0.899 nan 8.230 nan 0.000 0.667 182 S N 0.811 116.508 115.700 -0.005 0.000 2.558 182 S HA 0.746 5.216 4.470 -0.000 0.000 0.277 182 S C -1.310 173.281 174.600 -0.015 0.000 1.143 182 S CA -0.408 57.778 58.200 -0.023 0.000 0.865 182 S CB 1.168 64.330 63.200 -0.064 0.000 1.102 182 S HN 0.889 nan 8.310 nan 0.000 0.454 183 I N 0.856 121.416 120.570 -0.017 0.000 2.769 183 I HA 1.012 5.182 4.170 -0.000 0.000 0.298 183 I C -0.826 175.282 176.117 -0.015 0.000 1.128 183 I CA -1.149 60.146 61.300 -0.007 0.000 1.031 183 I CB 1.943 39.947 38.000 0.007 0.000 1.235 183 I HN 0.813 nan 8.210 nan 0.000 0.423 184 A N 3.307 126.123 122.820 -0.007 0.000 2.437 184 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 184 A C -0.992 176.581 177.584 -0.019 0.000 1.038 184 A CA -0.467 51.569 52.037 -0.001 0.000 0.708 184 A CB 1.778 20.785 19.000 0.011 0.000 1.251 184 A HN 0.681 nan 8.150 nan 0.000 0.409 185 S N 0.772 116.451 115.700 -0.035 0.000 2.472 185 S HA 0.771 5.241 4.470 -0.000 0.000 0.303 185 S C 0.630 175.114 174.600 -0.194 0.000 1.099 185 S CA -0.004 58.160 58.200 -0.060 0.000 1.077 185 S CB 1.752 64.967 63.200 0.026 0.000 1.031 185 S HN 1.262 nan 8.310 nan 0.000 0.487 186 G N 0.874 109.387 108.800 -0.479 0.000 2.606 186 G HA2 0.581 4.541 3.960 -0.000 0.000 0.262 186 G HA3 0.581 4.541 3.960 -0.000 0.000 0.262 186 G C 1.008 175.797 174.900 -0.185 0.000 1.394 186 G CA -0.143 44.707 45.100 -0.417 0.000 1.044 186 G HN 0.751 nan 8.290 nan 0.000 0.553 187 A N -0.968 121.728 122.820 -0.207 0.000 1.883 187 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 187 A C 1.243 178.900 177.584 0.121 0.000 1.186 187 A CA 2.034 53.986 52.037 -0.142 0.000 0.624 187 A CB -0.131 18.624 19.000 -0.408 0.000 0.822 187 A HN 0.443 nan 8.150 nan 0.000 0.444 188 D N -1.416 119.105 120.400 0.202 0.000 2.837 188 D HA 0.156 4.796 4.640 -0.000 0.000 0.340 188 D C -0.771 175.636 176.300 0.179 0.000 1.451 188 D CA -0.123 54.077 54.000 0.335 0.000 0.798 188 D CB 0.149 41.125 40.800 0.293 0.000 1.169 188 D HN 0.790 nan 8.370 nan 0.000 0.449 189 H N -1.094 117.949 119.070 -0.045 0.000 3.046 189 H HA 0.515 5.071 4.556 -0.000 0.000 0.363 189 H C -1.815 173.388 175.328 -0.209 0.000 1.203 189 H CA -0.927 54.897 56.048 -0.374 0.000 1.169 189 H CB 1.831 31.447 29.762 -0.244 0.000 1.851 189 H HN -0.074 nan 8.280 nan 0.000 0.546 190 L N 2.532 123.568 121.223 -0.312 0.000 2.341 190 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 190 L C -1.234 175.621 176.870 -0.025 0.000 1.005 190 L CA -0.623 54.151 54.840 -0.110 0.000 0.818 190 L CB 1.633 43.693 42.059 0.000 0.000 1.259 190 L HN 0.538 nan 8.230 nan 0.000 0.418 191 V N 6.310 126.229 119.914 0.008 0.000 2.459 191 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 191 V C -0.035 176.077 176.094 0.031 0.000 1.029 191 V CA -0.435 61.888 62.300 0.037 0.000 0.874 191 V CB 1.523 33.375 31.823 0.048 0.000 0.985 191 V HN 0.609 nan 8.190 nan 0.000 0.438 192 I N 5.208 125.817 120.570 0.064 0.000 2.608 192 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 192 I C -1.162 175.023 176.117 0.114 0.000 1.049 192 I CA -0.863 60.482 61.300 0.074 0.000 1.063 192 I CB 2.207 40.251 38.000 0.072 0.000 1.248 192 I HN 0.391 nan 8.210 nan 0.000 0.424 193 L N 5.726 126.994 121.223 0.076 0.000 2.349 193 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 193 L C 0.214 177.144 176.870 0.100 0.000 0.996 193 L CA 0.041 54.937 54.840 0.093 0.000 0.825 193 L CB 1.709 43.787 42.059 0.032 0.000 1.243 193 L HN 0.768 nan 8.230 nan 0.000 0.412 194 T N -0.233 114.415 114.554 0.157 0.000 2.874 194 T HA 0.265 4.615 4.350 -0.000 0.000 0.281 194 T C 1.236 175.990 174.700 0.090 0.000 0.994 194 T CA 0.136 62.308 62.100 0.120 0.000 1.015 194 T CB 0.923 69.900 68.868 0.183 0.000 1.028 194 T HN 0.770 nan 8.240 nan 0.000 0.523 195 T N -1.787 112.784 114.554 0.029 0.000 3.098 195 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 195 T C 1.822 176.532 174.700 0.015 0.000 1.145 195 T CA 0.465 62.515 62.100 -0.083 0.000 1.092 195 T CB -0.539 68.191 68.868 -0.229 0.000 0.908 195 T HN 0.816 nan 8.240 nan 0.000 0.526 196 A N 0.546 123.454 122.820 0.146 0.000 2.238 196 A HA 0.635 4.955 4.320 -0.000 0.000 0.210 196 A C 2.015 179.767 177.584 0.278 0.000 1.179 196 A CA 0.457 52.636 52.037 0.237 0.000 0.827 196 A CB -0.717 18.385 19.000 0.170 0.000 0.856 196 A HN 1.255 nan 8.150 nan 0.000 0.488 197 G N -0.566 108.382 108.800 0.248 0.000 2.157 197 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 197 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 197 G C 0.102 175.028 174.900 0.043 0.000 0.982 197 G CA 0.273 45.439 45.100 0.110 0.000 0.650 197 G HN 0.544 nan 8.290 nan 0.000 0.527 198 K N 0.212 120.671 120.400 0.098 0.000 2.174 198 K HA 0.592 4.912 4.320 -0.000 0.000 0.275 198 K C -0.028 176.644 176.600 0.120 0.000 1.015 198 K CA -0.557 55.773 56.287 0.072 0.000 0.933 198 K CB 2.317 34.871 32.500 0.090 0.000 1.025 198 K HN 0.028 nan 8.250 nan 0.000 0.463 199 V N 4.222 124.128 119.914 -0.014 0.000 2.459 199 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 199 V C -0.801 175.152 176.094 -0.235 0.000 1.029 199 V CA -0.701 61.579 62.300 -0.034 0.000 0.874 199 V CB 0.624 32.370 31.823 -0.129 0.000 0.985 199 V HN 0.540 nan 8.190 nan 0.000 0.438 200 F N 2.359 122.288 119.950 -0.035 0.000 2.508 200 F HA 0.714 5.241 4.527 -0.000 0.000 0.325 200 F C 0.575 176.342 175.800 -0.055 0.000 1.090 200 F CA -0.477 57.498 58.000 -0.042 0.000 0.945 200 F CB 2.447 41.428 39.000 -0.032 0.000 1.156 200 F HN 0.557 nan 8.300 nan 0.000 0.463 201 T N -0.196 114.407 114.554 0.081 0.000 2.916 201 T HA 0.860 5.210 4.350 -0.000 0.000 0.292 201 T C -1.231 173.449 174.700 -0.034 0.000 1.064 201 T CA -0.977 61.127 62.100 0.006 0.000 1.011 201 T CB 1.879 70.716 68.868 -0.051 0.000 1.152 201 T HN 0.716 nan 8.240 nan 0.000 0.510 202 V N -0.096 119.733 119.914 -0.142 0.000 3.036 202 V HA 0.684 4.804 4.120 -0.000 0.000 0.288 202 V C 0.001 175.697 176.094 -0.663 0.000 1.407 202 V CA 0.941 63.081 62.300 -0.267 0.000 0.983 202 V CB 1.220 32.944 31.823 -0.165 0.000 1.128 202 V HN 2.078 nan 8.190 nan 0.000 0.439 203 G N 3.160 111.550 108.800 -0.683 0.000 2.295 203 G HA2 0.082 4.042 3.960 -0.000 0.000 0.195 203 G HA3 0.082 4.042 3.960 -0.000 0.000 0.195 203 G C 0.035 174.724 174.900 -0.352 0.000 1.269 203 G CA 0.061 44.566 45.100 -0.992 0.000 1.170 203 G HN 1.955 nan 8.290 nan 0.000 0.511 204 C N 1.368 120.544 119.300 -0.206 0.000 2.676 204 C HA 0.652 5.112 4.460 -0.000 0.000 0.416 204 C C 1.709 176.629 174.990 -0.116 0.000 1.299 204 C CA 1.326 60.304 59.018 -0.066 0.000 2.048 204 C CB 0.243 28.008 27.740 0.042 0.000 2.713 204 C HN 2.170 nan 8.230 nan 0.000 0.624 205 A N 3.012 125.763 122.820 -0.116 0.000 2.671 205 A HA 0.281 4.601 4.320 -0.000 0.000 0.265 205 A C 1.282 178.745 177.584 -0.201 0.000 1.148 205 A CA -0.100 51.840 52.037 -0.162 0.000 0.977 205 A CB -0.148 18.772 19.000 -0.133 0.000 1.242 205 A HN 0.907 nan 8.150 nan 0.000 0.591 206 E N -0.105 119.981 120.200 -0.189 0.000 2.516 206 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 206 E C 0.815 177.134 176.600 -0.467 0.000 1.069 206 E CA 0.687 56.935 56.400 -0.253 0.000 0.876 206 E CB 0.092 29.687 29.700 -0.176 0.000 0.843 206 E HN 0.579 nan 8.360 nan 0.000 0.530 207 Q N -1.128 118.394 119.800 -0.463 0.000 2.189 207 Q HA 0.200 4.540 4.340 -0.000 0.000 0.223 207 Q C 0.784 176.423 176.000 -0.602 0.000 0.828 207 Q CA 0.454 55.876 55.803 -0.634 0.000 0.967 207 Q CB 1.587 30.137 28.738 -0.314 0.000 1.139 207 Q HN 0.273 nan 8.270 nan 0.000 0.497 208 G N 1.259 109.789 108.800 -0.451 0.000 2.136 208 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 208 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 208 G C 0.908 175.669 174.900 -0.232 0.000 0.989 208 G CA 0.609 45.549 45.100 -0.266 0.000 0.682 208 G HN 0.401 nan 8.290 nan 0.000 0.522 209 Q N -0.154 119.458 119.800 -0.313 0.000 2.369 209 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 209 Q C 2.357 178.098 176.000 -0.432 0.000 0.963 209 Q CA 1.238 56.758 55.803 -0.472 0.000 0.894 209 Q CB -0.213 27.998 28.738 -0.879 0.000 0.965 209 Q HN 0.619 nan 8.270 nan 0.000 0.475 210 L N 0.255 121.303 121.223 -0.293 0.000 2.341 210 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 210 L C 1.233 178.009 176.870 -0.157 0.000 1.115 210 L CA 0.539 55.259 54.840 -0.200 0.000 0.820 210 L CB -0.602 41.358 42.059 -0.164 0.000 0.944 210 L HN 0.427 nan 8.230 nan 0.000 0.452 211 G N 2.291 111.002 108.800 -0.147 0.000 2.341 211 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 211 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 211 G C 0.575 175.416 174.900 -0.098 0.000 1.021 211 G CA 0.877 45.911 45.100 -0.111 0.000 0.905 211 G HN 0.702 nan 8.290 nan 0.000 0.508 212 R N -1.859 118.587 120.500 -0.089 0.000 2.472 212 R HA 0.559 4.899 4.340 -0.000 0.000 0.368 212 R C -0.340 175.924 176.300 -0.061 0.000 0.825 212 R CA -0.586 55.467 56.100 -0.079 0.000 1.025 212 R CB -0.014 30.228 30.300 -0.096 0.000 1.541 212 R HN 0.337 nan 8.270 nan 0.000 0.589 213 L N 0.450 121.643 121.223 -0.050 0.000 2.466 213 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 213 L C -0.434 176.426 176.870 -0.016 0.000 0.973 213 L CA -1.171 53.648 54.840 -0.036 0.000 0.826 213 L CB 2.588 44.619 42.059 -0.046 0.000 1.372 213 L HN 0.082 nan 8.230 nan 0.000 0.409 214 S N -0.071 115.625 115.700 -0.006 0.000 2.603 214 S HA 0.054 4.524 4.470 -0.000 0.000 0.268 214 S C 0.978 175.591 174.600 0.020 0.000 1.317 214 S CA -0.444 57.762 58.200 0.010 0.000 1.012 214 S CB 1.518 64.723 63.200 0.007 0.000 0.926 214 S HN 0.786 nan 8.310 nan 0.000 0.539 215 E N 1.653 121.879 120.200 0.043 0.000 2.130 215 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 215 E C 1.858 178.481 176.600 0.039 0.000 0.998 215 E CA 1.380 57.818 56.400 0.063 0.000 0.806 215 E CB -0.049 29.701 29.700 0.084 0.000 0.738 215 E HN 0.634 nan 8.360 nan 0.000 0.459 216 R N -0.480 120.036 120.500 0.027 0.000 2.280 216 R HA 0.090 4.430 4.340 -0.000 0.000 0.207 216 R C 1.661 177.971 176.300 0.017 0.000 1.043 216 R CA 1.166 57.279 56.100 0.022 0.000 1.006 216 R CB 0.116 30.425 30.300 0.016 0.000 0.885 216 R HN -0.049 nan 8.270 nan 0.000 0.467 217 S N 0.916 116.622 115.700 0.010 0.000 2.526 217 S HA 0.181 4.651 4.470 -0.000 0.000 0.220 217 S C 1.678 176.275 174.600 -0.005 0.000 1.017 217 S CA -0.325 57.876 58.200 0.003 0.000 0.930 217 S CB 0.272 63.470 63.200 -0.004 0.000 0.856 217 S HN 0.433 nan 8.310 nan 0.000 0.497 218 I N 1.041 121.603 120.570 -0.013 0.000 2.614 218 I HA -0.052 4.118 4.170 -0.000 0.000 0.258 218 I C 1.914 178.016 176.117 -0.025 0.000 1.189 218 I CA 1.290 62.566 61.300 -0.041 0.000 1.462 218 I CB -0.574 37.380 38.000 -0.077 0.000 1.092 218 I HN 0.224 nan 8.210 nan 0.000 0.442 219 S N 0.912 116.617 115.700 0.010 0.000 2.527 219 S HA 0.244 4.714 4.470 -0.000 0.000 0.222 219 S C 1.782 176.446 174.600 0.106 0.000 0.985 219 S CA 0.349 58.584 58.200 0.058 0.000 0.921 219 S CB -0.259 62.991 63.200 0.083 0.000 0.772 219 S HN 0.850 nan 8.310 nan 0.000 0.529 220 G N 1.325 110.157 108.800 0.053 0.000 2.147 220 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 220 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 220 G C 0.072 174.987 174.900 0.025 0.000 1.005 220 G CA 0.332 45.456 45.100 0.040 0.000 0.713 220 G HN 0.625 nan 8.290 nan 0.000 0.515 221 E N 0.113 120.331 120.200 0.031 0.000 2.496 221 E HA 0.412 4.762 4.350 -0.000 0.000 0.202 221 E C 1.544 178.146 176.600 0.003 0.000 1.021 221 E CA 0.047 56.452 56.400 0.007 0.000 1.015 221 E CB 0.541 30.257 29.700 0.027 0.000 1.102 221 E HN 0.515 nan 8.360 nan 0.000 0.452 222 G N 0.354 109.156 108.800 0.003 0.000 2.525 222 G HA2 0.066 4.026 3.960 -0.000 0.000 0.287 222 G HA3 0.066 4.026 3.960 -0.000 0.000 0.287 222 G C 0.625 175.523 174.900 -0.004 0.000 1.350 222 G CA -0.549 44.551 45.100 0.001 0.000 1.039 222 G HN 0.097 nan 8.290 nan 0.000 0.513 223 R N -0.893 119.605 120.500 -0.003 0.000 2.235 223 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 223 R C 2.148 178.445 176.300 -0.004 0.000 1.059 223 R CA 0.616 56.714 56.100 -0.004 0.000 0.997 223 R CB 0.060 30.359 30.300 -0.003 0.000 0.884 223 R HN 0.332 nan 8.270 nan 0.000 0.462 224 R N -0.027 120.471 120.500 -0.003 0.000 2.362 224 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 224 R C 1.024 177.323 176.300 -0.003 0.000 0.905 224 R CA 0.360 56.459 56.100 -0.003 0.000 1.067 224 R CB 0.714 31.012 30.300 -0.002 0.000 1.078 224 R HN 0.252 nan 8.270 nan 0.000 0.516 225 G N 2.371 111.168 108.800 -0.005 0.000 2.611 225 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.301 225 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.301 225 G C 0.283 175.184 174.900 0.001 0.000 1.233 225 G CA 0.517 45.614 45.100 -0.006 0.000 0.993 225 G HN 0.344 nan 8.290 nan 0.000 0.553 226 K N 0.578 120.981 120.400 0.006 0.000 2.410 226 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 226 K C 2.173 178.780 176.600 0.012 0.000 1.023 226 K CA 0.131 56.426 56.287 0.014 0.000 1.149 226 K CB 0.416 32.934 32.500 0.029 0.000 0.859 226 K HN 0.384 nan 8.250 nan 0.000 0.514 227 R N 1.094 121.598 120.500 0.007 0.000 2.148 227 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 227 R C 0.792 177.095 176.300 0.005 0.000 1.103 227 R CA 1.396 57.500 56.100 0.007 0.000 0.983 227 R CB 0.234 30.537 30.300 0.005 0.000 0.874 227 R HN 0.148 nan 8.270 nan 0.000 0.451 228 D N -0.291 120.108 120.400 -0.001 0.000 2.327 228 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 228 D C 1.696 177.986 176.300 -0.018 0.000 0.989 228 D CA 0.542 54.538 54.000 -0.006 0.000 0.873 228 D CB 0.296 41.090 40.800 -0.010 0.000 0.955 228 D HN 0.263 nan 8.370 nan 0.000 0.515 229 L N -0.148 121.063 121.223 -0.021 0.000 2.209 229 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 229 L C 1.951 178.788 176.870 -0.054 0.000 1.094 229 L CA 0.625 55.437 54.840 -0.048 0.000 0.790 229 L CB -0.112 41.924 42.059 -0.038 0.000 0.932 229 L HN -0.039 nan 8.230 nan 0.000 0.447 230 L N -0.564 120.655 121.223 -0.007 0.000 2.607 230 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 230 L C 1.055 177.943 176.870 0.029 0.000 1.123 230 L CA 0.012 54.870 54.840 0.030 0.000 0.890 230 L CB 0.042 42.142 42.059 0.069 0.000 1.103 230 L HN 0.119 nan 8.230 nan 0.000 0.468 231 R N 1.860 122.368 120.500 0.012 0.000 2.265 231 R HA 0.310 4.650 4.340 -0.000 0.000 0.328 231 R C -2.451 173.867 176.300 0.029 0.000 0.969 231 R CA -1.844 54.266 56.100 0.017 0.000 0.832 231 R CB 1.250 31.560 30.300 0.017 0.000 1.139 231 R HN -0.201 nan 8.270 nan 0.000 0.457 232 P HA -0.027 nan 4.420 nan 0.000 0.256 232 P C -1.132 176.308 177.300 0.234 0.000 1.189 232 P CA 0.655 63.807 63.100 0.086 0.000 0.808 232 P CB 0.584 32.279 31.700 -0.008 0.000 0.793 233 T N 3.188 117.883 114.554 0.235 0.000 2.856 233 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 233 T C -0.226 174.483 174.700 0.015 0.000 1.008 233 T CA -0.670 61.552 62.100 0.204 0.000 0.997 233 T CB 1.178 70.074 68.868 0.048 0.000 0.992 233 T HN 0.317 nan 8.240 nan 0.000 0.454 234 Q N 2.392 121.976 119.800 -0.360 0.000 2.300 234 Q HA 0.221 4.561 4.340 -0.000 0.000 0.280 234 Q C -0.706 175.032 176.000 -0.437 0.000 1.033 234 Q CA -0.140 55.083 55.803 -0.966 0.000 0.903 234 Q CB 0.412 28.588 28.738 -0.937 0.000 1.195 234 Q HN 0.592 nan 8.270 nan 0.000 0.386 235 L N 6.772 127.760 121.223 -0.391 0.000 2.295 235 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 235 L C -0.886 175.871 176.870 -0.187 0.000 1.079 235 L CA -0.297 54.403 54.840 -0.234 0.000 0.830 235 L CB 0.329 42.260 42.059 -0.215 0.000 1.200 235 L HN 0.672 nan 8.230 nan 0.000 0.438 236 I N 6.235 126.709 120.570 -0.160 0.000 2.336 236 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 236 I C -0.235 175.800 176.117 -0.137 0.000 0.991 236 I CA -0.443 60.774 61.300 -0.139 0.000 1.227 236 I CB 1.796 39.715 38.000 -0.136 0.000 1.366 236 I HN 0.501 nan 8.210 nan 0.000 0.466 237 I N 5.496 125.967 120.570 -0.165 0.000 2.428 237 I HA 0.150 4.320 4.170 -0.000 0.000 0.279 237 I C 0.183 176.160 176.117 -0.233 0.000 1.040 237 I CA -0.392 60.760 61.300 -0.248 0.000 1.171 237 I CB 1.254 38.976 38.000 -0.463 0.000 1.312 237 I HN 0.533 nan 8.210 nan 0.000 0.470 238 T N 6.071 120.533 114.554 -0.154 0.000 2.849 238 T HA -0.029 4.321 4.350 -0.000 0.000 0.289 238 T C 0.869 175.497 174.700 -0.120 0.000 1.010 238 T CA 0.456 62.485 62.100 -0.118 0.000 1.161 238 T CB -0.109 68.715 68.868 -0.073 0.000 0.989 238 T HN 0.602 nan 8.240 nan 0.000 0.523 239 R N -0.317 120.111 120.500 -0.119 0.000 3.336 239 R HA -0.149 4.191 4.340 -0.000 0.000 0.260 239 R C -0.267 175.957 176.300 -0.126 0.000 1.032 239 R CA 0.516 56.555 56.100 -0.102 0.000 0.693 239 R CB -1.863 28.405 30.300 -0.053 0.000 1.134 239 R HN 0.762 nan 8.270 nan 0.000 0.433 240 A N 0.771 123.456 122.820 -0.224 0.000 2.386 240 A HA 0.610 4.930 4.320 -0.000 0.000 0.311 240 A C -0.090 177.248 177.584 -0.410 0.000 1.068 240 A CA -1.017 50.841 52.037 -0.298 0.000 0.743 240 A CB 1.121 19.832 19.000 -0.482 0.000 1.258 240 A HN 0.044 nan 8.150 nan 0.000 0.429 241 K N 0.935 121.119 120.400 -0.360 0.000 2.344 241 K HA 0.199 4.519 4.320 -0.000 0.000 0.260 241 K C -2.555 173.609 176.600 -0.727 0.000 0.988 241 K CA -1.399 54.638 56.287 -0.416 0.000 0.909 241 K CB -0.535 31.805 32.500 -0.267 0.000 0.968 241 K HN 0.379 nan 8.250 nan 0.000 0.505 242 P HA 0.052 nan 4.420 nan 0.000 0.268 242 P C -0.483 176.307 177.300 -0.850 0.000 1.205 242 P CA 0.189 62.716 63.100 -0.955 0.000 0.771 242 P CB 0.210 31.025 31.700 -1.475 0.000 0.858 243 F N 1.282 121.049 119.950 -0.305 0.000 2.382 243 F HA 0.206 4.733 4.527 -0.000 0.000 0.331 243 F C 1.807 177.614 175.800 0.011 0.000 1.121 243 F CA 0.165 58.096 58.000 -0.114 0.000 1.183 243 F CB 0.542 39.492 39.000 -0.083 0.000 1.207 243 F HN 0.449 nan 8.300 nan 0.000 0.555 244 E N 0.528 120.904 120.200 0.295 0.000 2.572 244 E HA 0.582 4.932 4.350 -0.000 0.000 0.220 244 E C -0.370 176.290 176.600 0.100 0.000 0.945 244 E CA -0.132 56.430 56.400 0.270 0.000 1.070 244 E CB 0.790 30.678 29.700 0.313 0.000 1.090 244 E HN 0.501 nan 8.360 nan 0.000 0.506 245 A N 1.593 124.416 122.820 0.004 0.000 2.594 245 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 245 A C -1.198 176.065 177.584 -0.535 0.000 1.061 245 A CA -0.980 50.862 52.037 -0.326 0.000 0.689 245 A CB 1.039 19.783 19.000 -0.427 0.000 1.280 245 A HN 0.369 nan 8.150 nan 0.000 0.406 246 I N -2.336 117.780 120.570 -0.758 0.000 2.828 246 I HA 0.925 5.095 4.170 -0.000 0.000 0.302 246 I C -1.290 174.390 176.117 -0.728 0.000 1.101 246 I CA -0.919 60.062 61.300 -0.532 0.000 1.031 246 I CB 2.165 40.030 38.000 -0.225 0.000 1.231 246 I HN 0.666 nan 8.210 nan 0.000 0.427 247 W N 2.927 124.296 121.300 0.114 0.000 3.107 247 W HA 0.774 5.434 4.660 0.000 0.000 0.331 247 W C -0.969 175.666 176.519 0.193 0.000 1.204 247 W CA -1.127 56.271 57.345 0.088 0.000 1.184 247 W CB 2.523 31.953 29.460 -0.049 0.000 1.421 247 W HN 0.806 nan 8.180 nan 0.000 0.544 248 A N 1.396 124.424 122.820 0.346 0.000 2.437 248 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 248 A C -0.187 177.509 177.584 0.188 0.000 1.038 248 A CA -0.378 51.831 52.037 0.288 0.000 0.708 248 A CB 1.346 20.423 19.000 0.128 0.000 1.251 248 A HN 0.457 nan 8.150 nan 0.000 0.409 249 T N -0.348 114.349 114.554 0.239 0.000 2.888 249 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 249 T C 0.981 175.701 174.700 0.033 0.000 1.013 249 T CA -0.141 62.020 62.100 0.101 0.000 0.938 249 T CB 0.311 69.257 68.868 0.131 0.000 1.298 249 T HN 0.342 nan 8.240 nan 0.000 0.580 250 N N -0.008 118.628 118.700 -0.106 0.000 2.094 250 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 250 N C 0.229 175.415 175.510 -0.540 0.000 1.023 250 N CA 1.640 54.450 53.050 -0.400 0.000 0.857 250 N CB -0.520 37.637 38.487 -0.550 0.000 1.013 250 N HN 0.686 nan 8.380 nan 0.000 0.426 251 Y N -1.541 118.862 120.300 0.172 0.000 2.742 251 Y HA 0.420 4.970 4.550 -0.000 0.000 0.248 251 Y C -0.474 175.448 175.900 0.036 0.000 1.132 251 Y CA -0.979 57.189 58.100 0.113 0.000 1.142 251 Y CB 0.224 38.717 38.460 0.054 0.000 1.222 251 Y HN -0.119 nan 8.280 nan 0.000 0.575 252 C N -0.388 119.038 119.300 0.209 0.000 2.898 252 C HA 0.819 5.279 4.460 -0.000 0.000 0.304 252 C C 0.030 175.081 174.990 0.102 0.000 1.237 252 C CA -0.722 58.331 59.018 0.058 0.000 1.529 252 C CB 1.845 29.654 27.740 0.115 0.000 2.021 252 C HN 0.284 nan 8.230 nan 0.000 0.474 253 T N 1.769 116.234 114.554 -0.148 0.000 2.848 253 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 253 T C -1.101 173.452 174.700 -0.246 0.000 0.995 253 T CA -0.085 62.005 62.100 -0.016 0.000 0.970 253 T CB 0.621 69.474 68.868 -0.025 0.000 0.976 253 T HN 0.406 nan 8.240 nan 0.000 0.441 254 F N 2.264 122.301 119.950 0.146 0.000 2.522 254 F HA 0.776 5.303 4.527 -0.000 0.000 0.324 254 F C 0.126 176.032 175.800 0.178 0.000 1.077 254 F CA -1.110 57.013 58.000 0.206 0.000 0.944 254 F CB 1.869 41.059 39.000 0.316 0.000 1.175 254 F HN 0.250 nan 8.300 nan 0.000 0.468 255 M N 2.151 121.939 119.600 0.312 0.000 2.550 255 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 255 M C -0.985 175.539 176.300 0.374 0.000 1.221 255 M CA -0.635 54.710 55.300 0.076 0.000 0.873 255 M CB 3.156 35.396 32.600 -0.601 0.000 1.727 255 M HN 0.496 nan 8.290 nan 0.000 0.459 256 R N 1.993 122.733 120.500 0.401 0.000 2.412 256 R HA 0.324 4.664 4.340 -0.000 0.000 0.304 256 R C -1.042 175.595 176.300 0.561 0.000 1.066 256 R CA -0.455 55.954 56.100 0.516 0.000 0.923 256 R CB 1.083 31.669 30.300 0.476 0.000 1.156 256 R HN 0.811 nan 8.270 nan 0.000 0.513 257 E N 2.946 123.541 120.200 0.660 0.000 2.360 257 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 257 E C -0.295 176.402 176.600 0.161 0.000 1.022 257 E CA -0.668 55.892 56.400 0.266 0.000 0.887 257 E CB 1.012 30.733 29.700 0.035 0.000 0.990 257 E HN 0.548 nan 8.360 nan 0.000 0.426 258 S N 2.727 118.452 115.700 0.041 0.000 2.587 258 S HA -0.059 4.411 4.470 -0.000 0.000 0.260 258 S C 0.711 175.369 174.600 0.096 0.000 1.353 258 S CA 0.286 58.563 58.200 0.128 0.000 0.995 258 S CB 0.713 64.050 63.200 0.228 0.000 0.912 258 S HN 0.949 nan 8.310 nan 0.000 0.568 259 Q N -0.990 118.883 119.800 0.123 0.000 2.359 259 Q HA -0.298 4.042 4.340 -0.000 0.000 0.183 259 Q C 1.581 177.634 176.000 0.088 0.000 2.894 259 Q CA 1.996 57.854 55.803 0.093 0.000 0.213 259 Q CB -2.164 26.613 28.738 0.064 0.000 0.241 259 Q HN 0.914 nan 8.270 nan 0.000 0.390 260 T N -0.327 114.282 114.554 0.092 0.000 3.023 260 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 260 T C 0.701 175.465 174.700 0.107 0.000 1.093 260 T CA 1.523 63.679 62.100 0.093 0.000 1.129 260 T CB 0.023 68.955 68.868 0.107 0.000 0.899 260 T HN 0.375 nan 8.240 nan 0.000 0.491 261 Q N -0.588 119.298 119.800 0.143 0.000 2.305 261 Q HA -0.132 4.207 4.340 -0.000 0.000 0.203 261 Q C 0.153 176.247 176.000 0.158 0.000 0.663 261 Q CA 0.526 56.424 55.803 0.158 0.000 1.389 261 Q CB -2.703 26.105 28.738 0.118 0.000 1.566 261 Q HN 0.502 nan 8.270 nan 0.000 0.755 262 V N 2.435 122.437 119.914 0.147 0.000 2.673 262 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 262 V C 1.052 177.223 176.094 0.128 0.000 1.046 262 V CA 0.332 62.660 62.300 0.046 0.000 1.126 262 V CB 0.513 32.284 31.823 -0.087 0.000 0.934 262 V HN 0.127 nan 8.190 nan 0.000 0.487 263 I N 4.369 124.955 120.570 0.027 0.000 2.325 263 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 263 I C -0.267 175.865 176.117 0.025 0.000 1.019 263 I CA -0.428 60.967 61.300 0.160 0.000 1.302 263 I CB 0.865 38.957 38.000 0.154 0.000 1.401 263 I HN 0.651 nan 8.210 nan 0.000 0.485 264 W N 5.479 126.861 121.300 0.136 0.000 2.417 264 W HA 0.660 5.320 4.660 0.000 0.000 0.317 264 W C 0.110 176.608 176.519 -0.034 0.000 1.121 264 W CA -0.392 56.975 57.345 0.037 0.000 1.208 264 W CB 1.445 30.919 29.460 0.022 0.000 1.253 264 W HN 0.553 nan 8.180 nan 0.000 0.533 265 A N 2.024 124.886 122.820 0.070 0.000 2.401 265 A HA 0.858 5.178 4.320 -0.000 0.000 0.310 265 A C -0.907 176.569 177.584 -0.179 0.000 1.075 265 A CA -0.617 51.269 52.037 -0.253 0.000 0.746 265 A CB 2.048 20.833 19.000 -0.359 0.000 1.277 265 A HN 0.436 nan 8.150 nan 0.000 0.425 266 T N -0.320 114.060 114.554 -0.291 0.000 2.894 266 T HA 0.761 5.111 4.350 -0.000 0.000 0.309 266 T C -0.086 174.503 174.700 -0.184 0.000 1.208 266 T CA 0.940 62.946 62.100 -0.157 0.000 1.016 266 T CB 1.303 70.102 68.868 -0.115 0.000 1.192 266 T HN 2.724 nan 8.240 nan 0.000 0.491 267 G N 1.848 110.596 108.800 -0.086 0.000 2.318 267 G HA2 0.236 4.196 3.960 -0.000 0.000 0.367 267 G HA3 0.236 4.196 3.960 -0.000 0.000 0.367 267 G C -1.223 173.704 174.900 0.046 0.000 1.260 267 G CA -0.464 44.591 45.100 -0.076 0.000 1.055 267 G HN 1.109 nan 8.290 nan 0.000 0.484 268 L N 0.806 122.073 121.223 0.074 0.000 2.514 268 L HA 0.563 4.903 4.340 -0.000 0.000 0.280 268 L C 0.889 177.881 176.870 0.203 0.000 1.223 268 L CA 1.172 56.110 54.840 0.163 0.000 0.864 268 L CB 0.600 42.762 42.059 0.172 0.000 1.118 268 L HN 0.849 nan 8.230 nan 0.000 0.494 269 N N 0.803 119.631 118.700 0.213 0.000 2.261 269 N HA 0.044 4.784 4.740 -0.000 0.000 0.241 269 N C 0.318 175.881 175.510 0.088 0.000 1.374 269 N CA 0.287 53.433 53.050 0.161 0.000 0.802 269 N CB -0.116 38.442 38.487 0.119 0.000 1.339 269 N HN 0.719 nan 8.380 nan 0.000 0.498 270 N N -0.114 118.627 118.700 0.069 0.000 2.573 270 N HA -0.055 4.685 4.740 -0.000 0.000 0.187 270 N C -0.125 175.099 175.510 -0.477 0.000 1.107 270 N CA 0.872 53.810 53.050 -0.186 0.000 0.918 270 N CB -0.331 38.031 38.487 -0.208 0.000 0.966 270 N HN 0.223 nan 8.380 nan 0.000 0.448 271 F N -0.172 119.818 119.950 0.066 0.000 2.837 271 F HA 0.381 4.908 4.527 -0.000 0.000 0.328 271 F C 0.070 175.926 175.800 0.094 0.000 1.173 271 F CA -0.667 57.370 58.000 0.063 0.000 1.160 271 F CB 0.607 39.653 39.000 0.076 0.000 1.115 271 F HN -0.258 nan 8.300 nan 0.000 0.512 272 K N 0.045 120.561 120.400 0.193 0.000 3.192 272 K HA -0.265 4.055 4.320 -0.000 0.000 0.278 272 K C 0.797 177.521 176.600 0.206 0.000 1.164 272 K CA 0.426 56.809 56.287 0.160 0.000 0.816 272 K CB -2.022 30.550 32.500 0.122 0.000 1.256 272 K HN 0.437 nan 8.250 nan 0.000 0.497 273 Q N -0.038 119.913 119.800 0.252 0.000 2.439 273 Q HA 0.039 4.379 4.340 -0.000 0.000 0.211 273 Q C 1.761 177.945 176.000 0.306 0.000 0.978 273 Q CA 0.939 56.902 55.803 0.267 0.000 0.897 273 Q CB 0.064 28.977 28.738 0.291 0.000 0.956 273 Q HN 0.532 nan 8.270 nan 0.000 0.483 274 L N -1.271 120.105 121.223 0.255 0.000 2.607 274 L HA 0.299 4.639 4.340 -0.000 0.000 0.228 274 L C 0.875 177.918 176.870 0.288 0.000 1.123 274 L CA 0.188 55.194 54.840 0.277 0.000 0.890 274 L CB -0.217 41.919 42.059 0.128 0.000 1.103 274 L HN 0.191 nan 8.230 nan 0.000 0.468 275 A N -0.439 122.514 122.820 0.220 0.000 2.910 275 A HA -0.311 4.009 4.320 -0.000 0.000 0.267 275 A C 0.316 178.012 177.584 0.187 0.000 1.310 275 A CA 1.831 53.967 52.037 0.166 0.000 0.934 275 A CB -2.235 16.846 19.000 0.135 0.000 1.057 275 A HN 0.659 nan 8.150 nan 0.000 0.742 276 H N -1.187 117.921 119.070 0.063 0.000 2.960 276 H HA 0.698 5.254 4.556 -0.000 0.000 0.338 276 H C -0.524 174.817 175.328 0.020 0.000 1.261 276 H CA 0.063 56.127 56.048 0.027 0.000 1.136 276 H CB 1.029 30.797 29.762 0.009 0.000 1.875 276 H HN 0.405 nan 8.280 nan 0.000 0.550 277 E N 0.545 120.465 120.200 -0.467 0.000 2.231 277 E HA 0.294 4.644 4.350 -0.000 0.000 0.277 277 E C -0.972 175.597 176.600 -0.052 0.000 0.999 277 E CA -0.731 55.533 56.400 -0.227 0.000 0.827 277 E CB 0.816 30.343 29.700 -0.289 0.000 1.101 277 E HN 0.651 nan 8.360 nan 0.000 0.393 278 T N 0.756 115.294 114.554 -0.027 0.000 2.874 278 T HA 0.380 4.729 4.350 -0.000 0.000 0.321 278 T C 0.057 174.727 174.700 -0.050 0.000 1.075 278 T CA -0.907 61.187 62.100 -0.010 0.000 0.966 278 T CB 0.938 69.799 68.868 -0.011 0.000 1.001 278 T HN 0.467 nan 8.240 nan 0.000 0.476 279 K N 1.564 121.941 120.400 -0.039 0.000 2.367 279 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 279 K C 1.622 178.181 176.600 -0.068 0.000 1.125 279 K CA 0.213 56.469 56.287 -0.051 0.000 1.133 279 K CB -1.529 30.951 32.500 -0.033 0.000 0.875 279 K HN 2.021 nan 8.250 nan 0.000 0.467 280 G N -0.756 107.995 108.800 -0.083 0.000 2.184 280 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.264 280 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.264 280 G C 0.446 175.263 174.900 -0.138 0.000 0.975 280 G CA 1.410 46.452 45.100 -0.097 0.000 0.642 280 G HN 1.688 nan 8.290 nan 0.000 0.536 281 K N -0.835 119.467 120.400 -0.163 0.000 2.221 281 K HA 0.947 5.266 4.320 -0.000 0.000 0.243 281 K C 0.666 177.100 176.600 -0.277 0.000 0.968 281 K CA 0.974 57.099 56.287 -0.269 0.000 0.846 281 K CB 0.813 33.138 32.500 -0.292 0.000 1.141 281 K HN 1.255 nan 8.250 nan 0.000 0.434 282 E N 0.174 120.122 120.200 -0.420 0.000 2.479 282 E HA 0.474 4.824 4.350 -0.000 0.000 0.193 282 E C 0.166 176.707 176.600 -0.100 0.000 1.049 282 E CA 0.842 57.089 56.400 -0.256 0.000 0.870 282 E CB -0.760 28.826 29.700 -0.190 0.000 0.944 282 E HN 0.995 nan 8.360 nan 0.000 0.492 283 F N -4.503 115.426 119.950 -0.034 0.000 2.926 283 F HA 0.755 5.282 4.527 -0.000 0.000 0.321 283 F C -0.812 174.975 175.800 -0.022 0.000 1.168 283 F CA -1.489 56.497 58.000 -0.023 0.000 0.890 283 F CB 1.048 40.031 39.000 -0.029 0.000 1.357 283 F HN -0.022 nan 8.300 nan 0.000 0.468 284 A N 1.281 124.305 122.820 0.340 0.000 2.318 284 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 284 A C -0.371 177.333 177.584 0.201 0.000 1.159 284 A CA -0.714 51.444 52.037 0.202 0.000 0.799 284 A CB 1.044 20.102 19.000 0.096 0.000 1.194 284 A HN 0.918 nan 8.150 nan 0.000 0.479 285 L N 1.456 122.792 121.223 0.188 0.000 2.375 285 L HA 0.121 4.461 4.340 -0.000 0.000 0.215 285 L C 0.791 177.675 176.870 0.024 0.000 1.108 285 L CA 1.086 55.986 54.840 0.100 0.000 0.830 285 L CB -0.036 42.101 42.059 0.129 0.000 0.959 285 L HN 0.838 nan 8.230 nan 0.000 0.457 286 T N -3.272 111.305 114.554 0.037 0.000 2.893 286 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 286 T C -2.765 171.966 174.700 0.052 0.000 1.027 286 T CA -2.184 59.926 62.100 0.017 0.000 0.988 286 T CB 1.747 70.625 68.868 0.017 0.000 1.043 286 T HN -0.323 nan 8.240 nan 0.000 0.461 287 P HA 0.233 nan 4.420 nan 0.000 0.264 287 P C -0.394 177.102 177.300 0.327 0.000 1.179 287 P CA -0.196 62.998 63.100 0.157 0.000 0.763 287 P CB 0.188 31.966 31.700 0.130 0.000 0.806 288 I N -1.936 118.802 120.570 0.280 0.000 2.828 288 I HA 0.526 4.696 4.170 -0.000 0.000 0.302 288 I C -0.592 175.418 176.117 -0.178 0.000 1.101 288 I CA -1.525 59.860 61.300 0.143 0.000 1.031 288 I CB 2.408 40.438 38.000 0.050 0.000 1.231 288 I HN 0.018 nan 8.210 nan 0.000 0.427 289 K N 2.931 122.984 120.400 -0.577 0.000 2.401 289 K HA 0.313 4.633 4.320 -0.000 0.000 0.278 289 K C -0.031 176.139 176.600 -0.716 0.000 1.018 289 K CA -0.006 55.735 56.287 -0.910 0.000 0.981 289 K CB 0.902 32.894 32.500 -0.848 0.000 0.933 289 K HN 0.834 nan 8.250 nan 0.000 0.477 290 T N -0.999 113.230 114.554 -0.542 0.000 2.924 290 T HA 0.260 4.610 4.350 -0.000 0.000 0.291 290 T C 0.325 174.880 174.700 -0.240 0.000 1.045 290 T CA -0.980 60.888 62.100 -0.387 0.000 1.015 290 T CB 1.464 70.271 68.868 -0.102 0.000 1.103 290 T HN 0.523 nan 8.240 nan 0.000 0.496 291 E N 0.907 121.044 120.200 -0.106 0.000 2.368 291 E HA 0.243 4.593 4.350 -0.000 0.000 0.188 291 E C -0.092 176.492 176.600 -0.027 0.000 1.061 291 E CA -0.225 56.144 56.400 -0.051 0.000 0.933 291 E CB -0.061 29.646 29.700 0.012 0.000 1.091 291 E HN 0.494 nan 8.360 nan 0.000 0.458 292 L N 1.843 123.047 121.223 -0.031 0.000 2.455 292 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 292 L C 0.568 177.419 176.870 -0.032 0.000 1.174 292 L CA 0.506 55.325 54.840 -0.035 0.000 0.869 292 L CB 0.283 42.312 42.059 -0.050 0.000 1.130 292 L HN -0.073 nan 8.230 nan 0.000 0.474 293 K N 2.291 122.672 120.400 -0.033 0.000 2.375 293 K HA 0.222 4.542 4.320 -0.000 0.000 0.249 293 K C -0.808 175.781 176.600 -0.019 0.000 0.942 293 K CA -0.863 55.416 56.287 -0.014 0.000 0.806 293 K CB 1.926 34.423 32.500 -0.006 0.000 1.227 293 K HN 0.556 nan 8.250 nan 0.000 0.430 294 D N 1.635 122.039 120.400 0.007 0.000 2.735 294 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 294 D C -0.197 176.094 176.300 -0.016 0.000 1.175 294 D CA 0.769 54.777 54.000 0.014 0.000 0.683 294 D CB -0.724 40.083 40.800 0.012 0.000 1.008 294 D HN 0.278 nan 8.370 nan 0.000 0.416 295 I N 0.866 121.411 120.570 -0.042 0.000 2.379 295 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 295 I C 2.006 178.086 176.117 -0.062 0.000 1.063 295 I CA 0.247 61.452 61.300 -0.159 0.000 1.351 295 I CB 0.988 38.742 38.000 -0.411 0.000 1.410 295 I HN 0.133 nan 8.210 nan 0.000 0.505 296 R N 4.885 125.359 120.500 -0.042 0.000 2.100 296 R HA 0.007 4.347 4.340 -0.000 0.000 0.220 296 R C -0.148 176.244 176.300 0.153 0.000 1.091 296 R CA 0.803 56.950 56.100 0.078 0.000 0.986 296 R CB 0.398 30.739 30.300 0.070 0.000 0.888 296 R HN 0.741 nan 8.270 nan 0.000 0.444 297 H N -1.487 117.472 119.070 -0.186 0.000 3.060 297 H HA 0.389 4.945 4.556 -0.000 0.000 0.330 297 H C -1.827 173.176 175.328 -0.542 0.000 1.305 297 H CA -0.666 55.229 56.048 -0.256 0.000 1.209 297 H CB 1.083 30.840 29.762 -0.008 0.000 1.913 297 H HN 0.030 nan 8.280 nan 0.000 0.534 298 I N 3.224 122.876 120.570 -1.530 0.000 2.466 298 I HA 0.718 4.888 4.170 -0.000 0.000 0.289 298 I C -0.425 175.151 176.117 -0.900 0.000 1.026 298 I CA -0.625 60.003 61.300 -1.121 0.000 1.078 298 I CB 1.598 38.865 38.000 -1.221 0.000 1.249 298 I HN 0.697 nan 8.210 nan 0.000 0.429 299 A N 4.310 126.841 122.820 -0.481 0.000 2.435 299 A HA 1.038 5.358 4.320 -0.000 0.000 0.296 299 A C -0.436 177.019 177.584 -0.216 0.000 1.147 299 A CA -0.652 51.253 52.037 -0.219 0.000 0.775 299 A CB 2.008 20.997 19.000 -0.018 0.000 1.340 299 A HN 0.845 nan 8.150 nan 0.000 0.427 300 G N -1.610 107.076 108.800 -0.191 0.000 2.556 300 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 300 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 300 G C -0.126 174.597 174.900 -0.294 0.000 1.516 300 G CA 0.372 45.288 45.100 -0.307 0.000 0.824 300 G HN 1.368 nan 8.290 nan 0.000 0.535 301 G N -0.918 107.594 108.800 -0.480 0.000 3.329 301 G HA2 0.409 4.369 3.960 -0.000 0.000 0.180 301 G HA3 0.409 4.369 3.960 -0.000 0.000 0.180 301 G C 0.771 175.620 174.900 -0.086 0.000 1.640 301 G CA 0.425 45.425 45.100 -0.168 0.000 1.018 301 G HN 0.600 nan 8.290 nan 0.000 0.581 302 Q N -1.414 118.371 119.800 -0.025 0.000 2.287 302 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 302 Q C 1.015 176.966 176.000 -0.082 0.000 0.946 302 Q CA 0.568 56.324 55.803 -0.080 0.000 0.868 302 Q CB 0.434 29.009 28.738 -0.272 0.000 0.967 302 Q HN 0.492 nan 8.270 nan 0.000 0.516 303 H N -0.179 119.002 119.070 0.185 0.000 2.510 303 H HA 0.207 4.763 4.556 -0.000 0.000 0.266 303 H C -0.572 174.868 175.328 0.187 0.000 1.146 303 H CA 0.070 56.185 56.048 0.112 0.000 0.993 303 H CB 0.291 29.889 29.762 -0.273 0.000 1.727 303 H HN 0.275 nan 8.280 nan 0.000 0.590 304 H N -1.688 117.467 119.070 0.141 0.000 3.079 304 H HA 0.479 5.035 4.556 -0.000 0.000 0.356 304 H C -1.548 173.840 175.328 0.100 0.000 1.221 304 H CA -0.611 55.510 56.048 0.120 0.000 1.185 304 H CB 1.358 31.175 29.762 0.092 0.000 1.882 304 H HN -0.126 nan 8.280 nan 0.000 0.543 305 T N 2.786 117.326 114.554 -0.022 0.000 2.841 305 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 305 T C -0.355 174.314 174.700 -0.051 0.000 0.991 305 T CA -0.586 61.445 62.100 -0.115 0.000 0.966 305 T CB 1.578 70.431 68.868 -0.025 0.000 0.962 305 T HN 0.423 nan 8.240 nan 0.000 0.438 306 V N 4.948 124.804 119.914 -0.096 0.000 2.394 306 V HA 0.523 4.643 4.120 -0.000 0.000 0.282 306 V C -0.157 175.874 176.094 -0.105 0.000 1.031 306 V CA -0.724 61.575 62.300 -0.001 0.000 0.881 306 V CB 1.178 33.052 31.823 0.086 0.000 0.982 306 V HN 0.776 nan 8.190 nan 0.000 0.451 307 I N 5.673 126.192 120.570 -0.085 0.000 2.406 307 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 307 I C -0.874 175.186 176.117 -0.094 0.000 0.999 307 I CA -0.678 60.521 61.300 -0.169 0.000 1.124 307 I CB 1.853 39.746 38.000 -0.179 0.000 1.289 307 I HN 0.386 nan 8.210 nan 0.000 0.441 308 L N 7.249 128.405 121.223 -0.111 0.000 2.305 308 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 308 L C 0.348 177.182 176.870 -0.060 0.000 1.013 308 L CA 0.094 54.913 54.840 -0.035 0.000 0.819 308 L CB 1.617 43.701 42.059 0.041 0.000 1.227 308 L HN 0.744 nan 8.230 nan 0.000 0.417 309 T N -0.296 114.237 114.554 -0.036 0.000 2.862 309 T HA 0.317 4.667 4.350 -0.000 0.000 0.276 309 T C 1.192 175.894 174.700 0.004 0.000 0.974 309 T CA 0.162 62.243 62.100 -0.031 0.000 0.966 309 T CB 0.922 69.773 68.868 -0.027 0.000 1.072 309 T HN 0.721 nan 8.240 nan 0.000 0.538 310 T N -2.043 112.519 114.554 0.014 0.000 3.055 310 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 310 T C 1.033 175.750 174.700 0.028 0.000 1.111 310 T CA 1.032 63.151 62.100 0.033 0.000 1.118 310 T CB -0.786 68.108 68.868 0.042 0.000 0.909 310 T HN 0.816 nan 8.240 nan 0.000 0.501 311 D N 1.655 122.066 120.400 0.018 0.000 2.324 311 D HA 0.119 4.759 4.640 -0.000 0.000 0.235 311 D C 0.866 177.175 176.300 0.015 0.000 1.095 311 D CA -0.263 53.746 54.000 0.016 0.000 0.871 311 D CB -0.826 39.979 40.800 0.009 0.000 0.906 311 D HN 0.466 nan 8.370 nan 0.000 0.522 312 L N -2.882 118.353 121.223 0.020 0.000 3.898 312 L HA -0.233 4.107 4.340 -0.000 0.000 0.407 312 L C 0.249 177.128 176.870 0.014 0.000 1.207 312 L CA 0.627 55.481 54.840 0.024 0.000 0.931 312 L CB -2.695 39.382 42.059 0.031 0.000 2.014 312 L HN 0.455 nan 8.230 nan 0.000 0.858 313 K N 0.057 120.459 120.400 0.004 0.000 2.182 313 K HA 0.650 4.970 4.320 -0.000 0.000 0.262 313 K C -0.268 176.329 176.600 -0.006 0.000 0.957 313 K CA 0.101 56.383 56.287 -0.008 0.000 0.842 313 K CB 2.041 34.531 32.500 -0.016 0.000 1.099 313 K HN 0.337 nan 8.250 nan 0.000 0.438 314 C N 2.352 121.650 119.300 -0.004 0.000 2.295 314 C HA 0.832 5.292 4.460 -0.000 0.000 0.331 314 C C 0.011 175.001 174.990 0.000 0.000 1.280 314 C CA -0.060 58.970 59.018 0.019 0.000 1.746 314 C CB -0.841 26.941 27.740 0.069 0.000 2.328 314 C HN 0.830 nan 8.230 nan 0.000 0.521 315 S N 3.308 119.011 115.700 0.005 0.000 2.634 315 S HA 0.872 5.342 4.470 -0.000 0.000 0.296 315 S C -0.534 174.085 174.600 0.032 0.000 1.104 315 S CA -0.546 57.654 58.200 -0.001 0.000 0.920 315 S CB 1.794 64.982 63.200 -0.020 0.000 1.111 315 S HN 1.323 nan 8.310 nan 0.000 0.493 316 V N -1.236 118.703 119.914 0.042 0.000 3.159 316 V HA 1.015 5.135 4.120 -0.000 0.000 0.308 316 V C -0.858 175.285 176.094 0.082 0.000 1.190 316 V CA -0.945 61.410 62.300 0.092 0.000 1.037 316 V CB 1.246 33.171 31.823 0.170 0.000 1.060 316 V HN 1.021 nan 8.190 nan 0.000 0.437 317 V N -1.809 118.175 119.914 0.116 0.000 3.188 317 V HA 1.129 5.249 4.120 -0.000 0.000 0.305 317 V C 0.201 176.405 176.094 0.183 0.000 1.232 317 V CA 0.073 62.448 62.300 0.124 0.000 1.043 317 V CB 0.950 32.839 31.823 0.109 0.000 1.068 317 V HN 2.821 nan 8.190 nan 0.000 0.439 318 G N 1.816 110.730 108.800 0.189 0.000 2.331 318 G HA2 0.178 4.138 3.960 -0.000 0.000 0.479 318 G HA3 0.178 4.138 3.960 -0.000 0.000 0.479 318 G C -0.644 174.370 174.900 0.190 0.000 1.262 318 G CA -0.431 44.813 45.100 0.240 0.000 1.029 318 G HN 1.622 nan 8.290 nan 0.000 0.487 319 R N -0.158 120.414 120.500 0.120 0.000 2.539 319 R HA 0.558 4.898 4.340 -0.000 0.000 0.275 319 R C -2.071 174.236 176.300 0.012 0.000 1.077 319 R CA -0.877 55.238 56.100 0.025 0.000 1.097 319 R CB 1.514 31.622 30.300 -0.321 0.000 1.018 319 R HN 0.248 nan 8.270 nan 0.000 0.483 320 P HA 0.069 nan 4.420 nan 0.000 0.245 320 P C -0.723 176.556 177.300 -0.034 0.000 1.203 320 P CA 0.234 63.333 63.100 -0.003 0.000 0.792 320 P CB 0.295 31.992 31.700 -0.006 0.000 0.997 321 E N -0.063 120.099 120.200 -0.063 0.000 2.502 321 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 321 E C -0.200 176.377 176.600 -0.038 0.000 0.974 321 E CA 0.517 56.808 56.400 -0.181 0.000 0.936 321 E CB -0.604 28.968 29.700 -0.214 0.000 0.926 321 E HN 0.180 nan 8.360 nan 0.000 0.459 322 Y N 0.480 120.767 120.300 -0.023 0.000 4.668 322 Y HA -0.268 4.282 4.550 -0.000 0.000 0.234 322 Y C 1.242 177.136 175.900 -0.011 0.000 1.056 322 Y CA 0.699 58.788 58.100 -0.019 0.000 2.025 322 Y CB -2.033 36.409 38.460 -0.030 0.000 1.613 322 Y HN 0.866 nan 8.280 nan 0.000 0.653 323 G N 0.482 109.327 108.800 0.075 0.000 2.283 323 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.280 323 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.280 323 G C 1.117 176.113 174.900 0.160 0.000 1.029 323 G CA 0.724 45.872 45.100 0.081 0.000 0.840 323 G HN 0.878 nan 8.290 nan 0.000 0.505 324 R N -0.696 119.848 120.500 0.073 0.000 2.285 324 R HA 0.196 4.535 4.340 -0.000 0.000 0.213 324 R C 1.926 178.304 176.300 0.131 0.000 1.068 324 R CA 1.255 57.318 56.100 -0.063 0.000 1.004 324 R CB -0.213 29.833 30.300 -0.424 0.000 0.873 324 R HN 0.486 nan 8.270 nan 0.000 0.467 325 L N 0.261 121.581 121.223 0.161 0.000 2.477 325 L HA 0.259 4.599 4.340 -0.000 0.000 0.220 325 L C 1.129 177.983 176.870 -0.026 0.000 1.106 325 L CA 0.530 55.473 54.840 0.171 0.000 0.851 325 L CB -0.057 42.043 42.059 0.068 0.000 0.994 325 L HN 0.545 nan 8.230 nan 0.000 0.462 326 G N 1.030 109.700 108.800 -0.217 0.000 2.198 326 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 326 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 326 G C 0.508 175.125 174.900 -0.471 0.000 1.025 326 G CA 0.251 44.893 45.100 -0.763 0.000 0.769 326 G HN 0.354 nan 8.290 nan 0.000 0.507 327 L N -0.241 120.840 121.223 -0.236 0.000 2.818 327 L HA 0.467 4.807 4.340 -0.000 0.000 0.243 327 L C 1.837 178.634 176.870 -0.121 0.000 1.185 327 L CA 0.236 54.974 54.840 -0.170 0.000 0.988 327 L CB -0.327 41.668 42.059 -0.107 0.000 1.292 327 L HN 0.919 nan 8.230 nan 0.000 0.519 328 G N 1.139 109.868 108.800 -0.119 0.000 2.509 328 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.259 328 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.259 328 G C -0.165 174.703 174.900 -0.054 0.000 1.169 328 G CA 0.112 45.166 45.100 -0.078 0.000 0.953 328 G HN 0.355 nan 8.290 nan 0.000 0.563 329 D N 1.020 121.393 120.400 -0.045 0.000 2.517 329 D HA 0.478 5.118 4.640 -0.000 0.000 0.220 329 D C 0.169 176.447 176.300 -0.037 0.000 1.158 329 D CA 0.020 53.997 54.000 -0.038 0.000 0.992 329 D CB 0.124 40.905 40.800 -0.032 0.000 1.058 329 D HN 0.496 nan 8.370 nan 0.000 0.516 330 V N 4.110 124.002 119.914 -0.037 0.000 2.555 330 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 330 V C 0.845 176.923 176.094 -0.027 0.000 1.038 330 V CA -0.699 61.584 62.300 -0.029 0.000 0.887 330 V CB 2.049 33.856 31.823 -0.026 0.000 0.991 330 V HN 0.339 nan 8.190 nan 0.000 0.434 331 K N 1.111 121.499 120.400 -0.020 0.000 2.438 331 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 331 K C -0.647 175.952 176.600 -0.002 0.000 1.081 331 K CA -0.401 55.875 56.287 -0.019 0.000 1.053 331 K CB 0.821 33.308 32.500 -0.023 0.000 0.908 331 K HN 0.529 nan 8.250 nan 0.000 0.556 332 D N 1.459 121.862 120.400 0.005 0.000 2.256 332 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 332 D C -0.349 175.974 176.300 0.039 0.000 1.042 332 D CA -0.582 53.429 54.000 0.019 0.000 0.841 332 D CB 2.460 43.265 40.800 0.009 0.000 1.223 332 D HN -0.265 nan 8.370 nan 0.000 0.470 333 V N 2.696 122.649 119.914 0.066 0.000 2.409 333 V HA -0.015 4.105 4.120 -0.000 0.000 0.270 333 V C 0.585 176.727 176.094 0.080 0.000 1.019 333 V CA -0.323 62.042 62.300 0.108 0.000 1.066 333 V CB 0.365 32.286 31.823 0.163 0.000 1.021 333 V HN 0.253 nan 8.190 nan 0.000 0.476 334 V N 5.472 125.432 119.914 0.077 0.000 2.450 334 V HA 0.008 4.128 4.120 -0.000 0.000 0.281 334 V C 1.301 177.437 176.094 0.069 0.000 1.019 334 V CA 0.498 62.833 62.300 0.059 0.000 1.062 334 V CB 0.637 32.492 31.823 0.053 0.000 0.979 334 V HN 1.038 nan 8.190 nan 0.000 0.477 335 E N 4.074 124.300 120.200 0.043 0.000 2.251 335 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 335 E C 1.015 177.633 176.600 0.030 0.000 0.964 335 E CA 0.661 57.082 56.400 0.036 0.000 0.868 335 E CB 0.335 30.038 29.700 0.004 0.000 0.828 335 E HN 0.714 nan 8.360 nan 0.000 0.481 336 K N 1.934 122.347 120.400 0.021 0.000 2.206 336 K HA 0.381 4.701 4.320 -0.000 0.000 0.264 336 K C -2.769 173.844 176.600 0.022 0.000 0.967 336 K CA -2.140 54.159 56.287 0.019 0.000 0.844 336 K CB 0.491 32.994 32.500 0.005 0.000 1.099 336 K HN -0.080 nan 8.250 nan 0.000 0.441 337 P HA -0.014 nan 4.420 nan 0.000 0.247 337 P C -0.538 176.763 177.300 0.002 0.000 1.141 337 P CA 0.498 63.606 63.100 0.013 0.000 0.858 337 P CB -0.218 31.482 31.700 0.000 0.000 0.804 338 T N 4.799 119.354 114.554 0.003 0.000 2.845 338 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 338 T C 0.580 175.265 174.700 -0.025 0.000 0.980 338 T CA -0.460 61.632 62.100 -0.013 0.000 1.071 338 T CB 0.634 69.493 68.868 -0.015 0.000 0.941 338 T HN 0.265 nan 8.240 nan 0.000 0.487 339 I N 3.645 124.193 120.570 -0.038 0.000 2.441 339 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 339 I C -0.162 175.904 176.117 -0.084 0.000 1.049 339 I CA -0.704 60.566 61.300 -0.051 0.000 1.381 339 I CB 0.639 38.612 38.000 -0.046 0.000 1.409 339 I HN 0.273 nan 8.210 nan 0.000 0.523 340 V N 9.030 128.876 119.914 -0.112 0.000 2.409 340 V HA -0.006 4.114 4.120 -0.000 0.000 0.270 340 V C 1.136 177.121 176.094 -0.181 0.000 1.019 340 V CA 0.344 62.526 62.300 -0.196 0.000 1.066 340 V CB 0.046 31.689 31.823 -0.299 0.000 1.021 340 V HN 0.838 nan 8.190 nan 0.000 0.476 341 K N 3.548 123.850 120.400 -0.164 0.000 2.155 341 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 341 K C 2.100 178.608 176.600 -0.153 0.000 1.052 341 K CA 0.541 56.749 56.287 -0.132 0.000 0.948 341 K CB -0.039 32.399 32.500 -0.104 0.000 0.728 341 K HN 0.309 nan 8.250 nan 0.000 0.448 342 K N 1.115 121.397 120.400 -0.197 0.000 2.280 342 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 342 K C 0.162 176.613 176.600 -0.247 0.000 1.047 342 K CA 0.693 56.861 56.287 -0.198 0.000 0.942 342 K CB -0.149 32.220 32.500 -0.219 0.000 0.739 342 K HN 0.174 nan 8.250 nan 0.000 0.457 343 L N 1.985 123.031 121.223 -0.295 0.000 2.295 343 L HA 0.051 4.391 4.340 -0.000 0.000 0.288 343 L C 1.575 178.322 176.870 -0.205 0.000 1.079 343 L CA -0.285 54.346 54.840 -0.347 0.000 0.830 343 L CB 1.080 42.945 42.059 -0.324 0.000 1.200 343 L HN 0.101 nan 8.230 nan 0.000 0.438 344 T N -1.437 113.016 114.554 -0.169 0.000 3.035 344 T HA 0.069 4.419 4.350 -0.000 0.000 0.259 344 T C 0.703 175.371 174.700 -0.053 0.000 1.078 344 T CA -0.061 61.988 62.100 -0.084 0.000 1.132 344 T CB 0.113 68.952 68.868 -0.047 0.000 0.900 344 T HN 0.430 nan 8.240 nan 0.000 0.480 345 E N 1.188 121.357 120.200 -0.052 0.000 2.342 345 E HA 0.442 4.791 4.350 -0.000 0.000 0.257 345 E C -0.354 176.244 176.600 -0.004 0.000 1.150 345 E CA -0.600 55.800 56.400 -0.001 0.000 0.926 345 E CB 0.644 30.375 29.700 0.050 0.000 1.074 345 E HN 0.267 nan 8.360 nan 0.000 0.449 346 K N 1.120 121.533 120.400 0.022 0.000 2.368 346 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 346 K C -0.454 176.171 176.600 0.042 0.000 1.035 346 K CA -0.298 56.005 56.287 0.027 0.000 0.973 346 K CB 0.465 32.986 32.500 0.035 0.000 0.957 346 K HN 0.294 nan 8.250 nan 0.000 0.474 347 I N 4.063 124.658 120.570 0.040 0.000 2.336 347 I HA 0.029 4.199 4.170 -0.000 0.000 0.292 347 I C 1.104 177.260 176.117 0.064 0.000 0.991 347 I CA -0.301 61.036 61.300 0.062 0.000 1.227 347 I CB 1.253 39.294 38.000 0.068 0.000 1.366 347 I HN 0.466 nan 8.210 nan 0.000 0.466 348 V N 2.170 122.126 119.914 0.070 0.000 3.643 348 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 348 V C 0.543 176.668 176.094 0.052 0.000 1.351 348 V CA 0.107 62.445 62.300 0.063 0.000 1.073 348 V CB 0.467 32.332 31.823 0.070 0.000 0.863 348 V HN 0.703 nan 8.190 nan 0.000 0.436 349 S N 0.050 115.787 115.700 0.061 0.000 2.542 349 S HA 0.694 5.164 4.470 -0.000 0.000 0.276 349 S C -1.048 173.603 174.600 0.085 0.000 1.148 349 S CA 0.063 58.286 58.200 0.038 0.000 0.886 349 S CB 1.808 65.014 63.200 0.009 0.000 1.109 349 S HN 1.370 nan 8.310 nan 0.000 0.458 350 V N 1.147 121.119 119.914 0.096 0.000 3.001 350 V HA 1.109 5.229 4.120 -0.000 0.000 0.314 350 V C 0.248 176.416 176.094 0.123 0.000 1.099 350 V CA -0.145 62.240 62.300 0.140 0.000 0.989 350 V CB 1.262 33.183 31.823 0.164 0.000 1.040 350 V HN 1.261 nan 8.190 nan 0.000 0.434 351 G N -0.452 108.419 108.800 0.118 0.000 2.692 351 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 351 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 351 G C -1.604 173.372 174.900 0.126 0.000 1.423 351 G CA -0.505 44.654 45.100 0.098 0.000 0.843 351 G HN 1.081 nan 8.290 nan 0.000 0.486 352 C N -0.457 118.888 119.300 0.074 0.000 2.783 352 C HA 0.902 5.362 4.460 -0.000 0.000 0.312 352 C C 0.839 175.845 174.990 0.028 0.000 1.182 352 C CA -0.074 58.965 59.018 0.035 0.000 1.432 352 C CB 1.351 29.044 27.740 -0.080 0.000 1.933 352 C HN 1.146 nan 8.230 nan 0.000 0.473 353 G N 0.737 109.566 108.800 0.047 0.000 2.613 353 G HA2 0.460 4.420 3.960 -0.000 0.000 0.303 353 G HA3 0.460 4.420 3.960 -0.000 0.000 0.303 353 G C 0.511 175.408 174.900 -0.005 0.000 1.312 353 G CA -0.182 44.909 45.100 -0.015 0.000 1.036 353 G HN 0.826 nan 8.290 nan 0.000 0.513 354 E N -1.634 118.544 120.200 -0.037 0.000 2.086 354 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 354 E C 1.065 177.685 176.600 0.033 0.000 1.012 354 E CA 1.492 57.878 56.400 -0.022 0.000 0.812 354 E CB 0.040 29.715 29.700 -0.042 0.000 0.743 354 E HN 0.115 nan 8.360 nan 0.000 0.453 355 V N 0.987 120.891 119.914 -0.017 0.000 2.656 355 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 355 V C -0.910 175.081 176.094 -0.172 0.000 1.181 355 V CA -0.438 61.816 62.300 -0.076 0.000 1.250 355 V CB -0.129 31.621 31.823 -0.122 0.000 1.468 355 V HN 0.436 nan 8.190 nan 0.000 0.651 356 C N -0.671 118.522 119.300 -0.178 0.000 3.307 356 C HA 0.926 5.386 4.460 -0.000 0.000 0.333 356 C C -0.337 174.349 174.990 -0.507 0.000 1.291 356 C CA -0.451 58.336 59.018 -0.385 0.000 1.273 356 C CB 1.264 28.791 27.740 -0.355 0.000 1.580 356 C HN 0.436 nan 8.230 nan 0.000 0.481 357 S N -0.146 114.924 115.700 -1.051 0.000 2.599 357 S HA 0.913 5.383 4.470 -0.000 0.000 0.287 357 S C -1.782 171.834 174.600 -1.639 0.000 1.105 357 S CA -0.460 57.039 58.200 -1.167 0.000 0.899 357 S CB 1.324 63.809 63.200 -1.191 0.000 1.100 357 S HN 0.790 nan 8.310 nan 0.000 0.482 358 Y N -0.124 119.801 120.300 -0.624 0.000 2.524 358 Y HA 0.737 5.287 4.550 -0.000 0.000 0.347 358 Y C -0.159 175.689 175.900 -0.086 0.000 1.005 358 Y CA -0.997 56.918 58.100 -0.308 0.000 1.025 358 Y CB 1.946 40.358 38.460 -0.080 0.000 1.275 358 Y HN 0.852 nan 8.280 nan 0.000 0.460 359 A N 1.405 124.404 122.820 0.299 0.000 2.422 359 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 359 A C -1.890 175.878 177.584 0.307 0.000 1.041 359 A CA -0.743 51.487 52.037 0.322 0.000 0.708 359 A CB 1.238 20.487 19.000 0.415 0.000 1.257 359 A HN 0.485 nan 8.150 nan 0.000 0.414 360 V N 2.839 122.877 119.914 0.207 0.000 2.378 360 V HA 0.494 4.614 4.120 -0.000 0.000 0.288 360 V C 0.782 176.949 176.094 0.121 0.000 1.016 360 V CA -0.082 62.308 62.300 0.150 0.000 0.840 360 V CB 1.367 33.242 31.823 0.088 0.000 0.994 360 V HN 1.115 nan 8.190 nan 0.000 0.431 361 T N 1.883 116.516 114.554 0.131 0.000 2.813 361 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 361 T C 1.294 176.020 174.700 0.044 0.000 1.036 361 T CA -0.220 61.942 62.100 0.104 0.000 1.044 361 T CB 1.053 70.012 68.868 0.151 0.000 0.993 361 T HN 0.474 nan 8.240 nan 0.000 0.535 362 I N 0.725 121.335 120.570 0.067 0.000 2.614 362 I HA -0.112 4.058 4.170 -0.000 0.000 0.258 362 I C 1.786 177.986 176.117 0.140 0.000 1.189 362 I CA 1.482 62.839 61.300 0.095 0.000 1.462 362 I CB -0.145 37.908 38.000 0.089 0.000 1.092 362 I HN 0.831 nan 8.210 nan 0.000 0.442 363 D N -0.448 120.002 120.400 0.084 0.000 2.340 363 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 363 D C 1.478 177.754 176.300 -0.041 0.000 1.039 363 D CA 0.959 55.027 54.000 0.112 0.000 0.866 363 D CB 0.596 41.448 40.800 0.086 0.000 0.913 363 D HN 0.418 nan 8.370 nan 0.000 0.523 364 G N 0.725 109.306 108.800 -0.365 0.000 2.192 364 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 364 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 364 G C 0.200 174.930 174.900 -0.283 0.000 0.999 364 G CA -0.248 44.401 45.100 -0.752 0.000 0.659 364 G HN 0.346 nan 8.290 nan 0.000 0.503 365 K N -0.327 120.003 120.400 -0.118 0.000 2.230 365 K HA 0.574 4.893 4.320 -0.000 0.000 0.253 365 K C -0.402 176.171 176.600 -0.044 0.000 1.008 365 K CA -0.205 56.034 56.287 -0.080 0.000 0.910 365 K CB 1.049 33.540 32.500 -0.016 0.000 0.994 365 K HN 0.282 nan 8.250 nan 0.000 0.495 366 L N 2.236 123.384 121.223 -0.125 0.000 2.404 366 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 366 L C -1.842 174.974 176.870 -0.089 0.000 0.980 366 L CA -0.335 54.493 54.840 -0.019 0.000 0.836 366 L CB 0.827 42.856 42.059 -0.049 0.000 1.238 366 L HN 0.454 nan 8.230 nan 0.000 0.408 367 Y N 2.659 123.066 120.300 0.178 0.000 2.420 367 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 367 Y C 0.506 176.582 175.900 0.295 0.000 1.094 367 Y CA -0.123 58.123 58.100 0.244 0.000 1.126 367 Y CB 2.309 40.946 38.460 0.296 0.000 1.217 367 Y HN 0.722 nan 8.280 nan 0.000 0.462 368 S N 1.224 117.174 115.700 0.417 0.000 2.618 368 S HA 0.844 5.314 4.470 -0.000 0.000 0.277 368 S C -1.585 173.189 174.600 0.290 0.000 1.138 368 S CA -0.844 57.432 58.200 0.127 0.000 0.844 368 S CB 2.140 65.399 63.200 0.098 0.000 1.127 368 S HN 0.855 nan 8.310 nan 0.000 0.474 369 W N -0.994 120.223 121.300 -0.138 0.000 2.986 369 W HA 0.756 5.416 4.660 -0.000 0.000 0.345 369 W C -0.127 176.301 176.519 -0.153 0.000 1.191 369 W CA -0.152 57.135 57.345 -0.096 0.000 1.170 369 W CB 0.057 29.486 29.460 -0.051 0.000 1.438 369 W HN 1.832 nan 8.180 nan 0.000 0.567 370 G N 0.241 109.124 108.800 0.139 0.000 2.384 370 G HA2 0.238 4.198 3.960 -0.000 0.000 0.204 370 G HA3 0.238 4.198 3.960 -0.000 0.000 0.204 370 G C -0.557 174.351 174.900 0.012 0.000 1.237 370 G CA -0.442 44.666 45.100 0.014 0.000 1.060 370 G HN 1.613 nan 8.290 nan 0.000 0.514 371 S N 0.464 116.145 115.700 -0.033 0.000 2.525 371 S HA 0.465 4.935 4.470 -0.000 0.000 0.285 371 S C 1.457 176.036 174.600 -0.035 0.000 1.283 371 S CA 1.155 59.331 58.200 -0.038 0.000 1.072 371 S CB 0.410 63.511 63.200 -0.166 0.000 0.867 371 S HN 2.074 nan 8.310 nan 0.000 0.492 372 G N 3.381 112.184 108.800 0.004 0.000 3.277 372 G HA2 0.083 4.043 3.960 -0.000 0.000 0.243 372 G HA3 0.083 4.043 3.960 -0.000 0.000 0.243 372 G C 1.004 175.912 174.900 0.015 0.000 1.107 372 G CA 0.098 45.208 45.100 0.017 0.000 0.771 372 G HN 0.709 nan 8.290 nan 0.000 0.544 373 V N 0.497 120.408 119.914 -0.006 0.000 2.828 373 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 373 V C 1.505 177.600 176.094 0.002 0.000 1.101 373 V CA 1.873 64.170 62.300 -0.005 0.000 1.123 373 V CB -0.336 31.466 31.823 -0.035 0.000 0.704 373 V HN 0.473 nan 8.190 nan 0.000 0.493 374 N N 0.434 119.137 118.700 0.005 0.000 2.200 374 N HA 0.204 4.944 4.740 -0.000 0.000 0.224 374 N C 0.061 175.599 175.510 0.047 0.000 1.179 374 N CA 0.116 53.180 53.050 0.024 0.000 0.877 374 N CB 0.286 38.784 38.487 0.019 0.000 1.072 374 N HN 0.370 nan 8.380 nan 0.000 0.519 375 N N 0.955 119.683 118.700 0.047 0.000 2.725 375 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 375 N C 0.165 175.734 175.510 0.097 0.000 1.103 375 N CA 0.768 53.856 53.050 0.063 0.000 0.707 375 N CB -1.077 37.444 38.487 0.056 0.000 1.043 375 N HN 0.590 nan 8.380 nan 0.000 0.553 376 Q N -0.067 119.797 119.800 0.107 0.000 2.331 376 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 376 Q C 2.115 178.285 176.000 0.283 0.000 0.944 376 Q CA 0.547 56.457 55.803 0.179 0.000 0.892 376 Q CB 0.223 29.045 28.738 0.140 0.000 0.983 376 Q HN 0.505 nan 8.270 nan 0.000 0.482 377 L N -0.503 120.826 121.223 0.177 0.000 2.291 377 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 377 L C 1.453 178.427 176.870 0.173 0.000 1.120 377 L CA 0.721 55.667 54.840 0.177 0.000 0.799 377 L CB -0.511 41.592 42.059 0.073 0.000 0.925 377 L HN 0.443 nan 8.230 nan 0.000 0.446 378 G N 0.443 109.314 108.800 0.119 0.000 2.175 378 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 378 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 378 G C 0.058 174.959 174.900 0.002 0.000 0.979 378 G CA 0.512 45.631 45.100 0.031 0.000 0.663 378 G HN 0.280 nan 8.290 nan 0.000 0.533 379 V N -1.089 118.842 119.914 0.029 0.000 2.932 379 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 379 V C 0.499 176.611 176.094 0.031 0.000 1.147 379 V CA 1.250 63.561 62.300 0.018 0.000 0.951 379 V CB 1.669 33.500 31.823 0.013 0.000 1.031 379 V HN 2.389 nan 8.190 nan 0.000 0.426 380 G N 4.645 113.459 108.800 0.023 0.000 2.660 380 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.247 380 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.247 380 G C -0.528 174.387 174.900 0.025 0.000 1.328 380 G CA 0.196 45.312 45.100 0.027 0.000 0.884 380 G HN 1.122 nan 8.290 nan 0.000 0.531 381 D N 0.522 120.937 120.400 0.026 0.000 2.980 381 D HA 0.509 5.149 4.640 -0.000 0.000 0.333 381 D C 1.428 177.744 176.300 0.027 0.000 1.356 381 D CA 1.140 55.154 54.000 0.024 0.000 0.847 381 D CB -0.538 40.274 40.800 0.020 0.000 1.122 381 D HN 2.010 nan 8.370 nan 0.000 0.475 382 G N -0.099 108.720 108.800 0.032 0.000 2.175 382 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 382 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 382 G C 0.386 175.308 174.900 0.037 0.000 0.982 382 G CA 0.186 45.305 45.100 0.032 0.000 0.641 382 G HN 0.670 nan 8.290 nan 0.000 0.527 383 D N 0.973 121.397 120.400 0.041 0.000 2.302 383 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 383 D C 0.024 176.359 176.300 0.058 0.000 1.094 383 D CA 0.055 54.084 54.000 0.048 0.000 0.897 383 D CB 0.448 41.273 40.800 0.042 0.000 1.200 383 D HN 0.236 nan 8.370 nan 0.000 0.429 384 D N 1.776 122.222 120.400 0.076 0.000 2.425 384 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 384 D C -0.076 176.274 176.300 0.083 0.000 1.147 384 D CA 0.293 54.348 54.000 0.092 0.000 0.879 384 D CB 1.009 41.893 40.800 0.140 0.000 1.179 384 D HN 0.348 nan 8.370 nan 0.000 0.456 385 E N 2.391 122.650 120.200 0.098 0.000 2.081 385 E HA 0.127 4.477 4.350 -0.000 0.000 0.281 385 E C 0.974 177.650 176.600 0.127 0.000 0.986 385 E CA -0.324 56.143 56.400 0.113 0.000 0.796 385 E CB 1.299 31.088 29.700 0.148 0.000 1.085 385 E HN 0.405 nan 8.360 nan 0.000 0.398 386 L N 1.684 122.947 121.223 0.067 0.000 2.478 386 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 386 L C 0.911 177.758 176.870 -0.038 0.000 1.140 386 L CA 0.886 55.742 54.840 0.027 0.000 0.842 386 L CB -0.125 41.933 42.059 -0.002 0.000 0.953 386 L HN 0.475 nan 8.230 nan 0.000 0.452 387 E N -1.464 118.716 120.200 -0.033 0.000 2.413 387 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 387 E C -2.813 173.754 176.600 -0.055 0.000 0.958 387 E CA -2.644 53.661 56.400 -0.160 0.000 0.779 387 E CB 1.238 30.855 29.700 -0.138 0.000 1.278 387 E HN -0.288 nan 8.360 nan 0.000 0.456 388 P HA 0.005 nan 4.420 nan 0.000 0.258 388 P C -0.739 176.747 177.300 0.310 0.000 1.172 388 P CA 0.374 63.562 63.100 0.145 0.000 0.762 388 P CB 0.147 31.762 31.700 -0.142 0.000 0.764 389 I N 4.233 125.034 120.570 0.384 0.000 2.436 389 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 389 I C 0.460 176.654 176.117 0.128 0.000 1.010 389 I CA -1.020 60.426 61.300 0.244 0.000 1.098 389 I CB 1.594 39.680 38.000 0.144 0.000 1.266 389 I HN 0.037 nan 8.210 nan 0.000 0.434 390 V N 6.940 126.798 119.914 -0.093 0.000 2.872 390 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 390 V C 0.126 176.099 176.094 -0.202 0.000 1.072 390 V CA 0.023 62.054 62.300 -0.448 0.000 1.148 390 V CB 1.733 33.260 31.823 -0.492 0.000 0.954 390 V HN 0.450 nan 8.190 nan 0.000 0.490 391 V N 6.646 126.432 119.914 -0.213 0.000 2.313 391 V HA 0.353 4.473 4.120 -0.000 0.000 0.278 391 V C -0.294 175.714 176.094 -0.143 0.000 1.017 391 V CA -0.430 61.788 62.300 -0.137 0.000 0.823 391 V CB 1.458 33.202 31.823 -0.132 0.000 1.010 391 V HN 0.701 nan 8.190 nan 0.000 0.443 392 V N 2.761 122.610 119.914 -0.107 0.000 2.325 392 V HA 0.852 4.972 4.120 -0.000 0.000 0.280 392 V C 0.049 176.100 176.094 -0.072 0.000 1.016 392 V CA -0.208 62.037 62.300 -0.091 0.000 0.818 392 V CB 0.812 32.589 31.823 -0.076 0.000 1.019 392 V HN 0.782 nan 8.190 nan 0.000 0.434 393 S N 3.175 118.828 115.700 -0.078 0.000 2.823 393 S HA 0.518 4.988 4.470 -0.000 0.000 0.316 393 S C 0.888 175.455 174.600 -0.056 0.000 1.116 393 S CA -0.359 57.804 58.200 -0.063 0.000 0.911 393 S CB 1.820 64.978 63.200 -0.070 0.000 1.276 393 S HN 0.638 nan 8.310 nan 0.000 0.565 394 K N 0.196 120.568 120.400 -0.046 0.000 2.281 394 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 394 K C 0.583 177.157 176.600 -0.043 0.000 1.046 394 K CA 1.561 57.825 56.287 -0.038 0.000 0.938 394 K CB -0.492 31.990 32.500 -0.031 0.000 0.737 394 K HN 0.658 nan 8.250 nan 0.000 0.458 395 N N -1.229 117.437 118.700 -0.056 0.000 2.184 395 N HA -0.012 4.728 4.740 -0.000 0.000 0.206 395 N C 0.546 176.012 175.510 -0.073 0.000 1.151 395 N CA 0.413 53.428 53.050 -0.059 0.000 0.878 395 N CB 1.216 39.666 38.487 -0.062 0.000 1.014 395 N HN 0.223 nan 8.380 nan 0.000 0.512 396 T N -3.689 110.815 114.554 -0.083 0.000 3.028 396 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 396 T C 0.739 175.397 174.700 -0.070 0.000 0.979 396 T CA -0.287 61.756 62.100 -0.095 0.000 1.004 396 T CB -0.043 68.740 68.868 -0.141 0.000 1.120 396 T HN -0.039 nan 8.240 nan 0.000 0.482 397 Q N 1.545 121.308 119.800 -0.061 0.000 2.247 397 Q HA 0.355 4.695 4.340 -0.000 0.000 0.288 397 Q C 1.319 177.302 176.000 -0.029 0.000 1.079 397 Q CA 1.210 56.985 55.803 -0.047 0.000 0.932 397 Q CB -0.346 28.368 28.738 -0.040 0.000 1.133 397 Q HN 0.784 nan 8.270 nan 0.000 0.377 398 G N 3.248 112.036 108.800 -0.021 0.000 2.179 398 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 398 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 398 G C -0.264 174.644 174.900 0.014 0.000 0.977 398 G CA 0.278 45.377 45.100 -0.001 0.000 0.641 398 G HN 0.519 nan 8.290 nan 0.000 0.533 399 K N 0.411 120.814 120.400 0.004 0.000 2.095 399 K HA 0.455 4.775 4.320 -0.000 0.000 0.252 399 K C -0.439 176.191 176.600 0.051 0.000 0.977 399 K CA -0.857 55.447 56.287 0.028 0.000 0.900 399 K CB 0.999 33.501 32.500 0.004 0.000 1.060 399 K HN 0.312 nan 8.250 nan 0.000 0.449 400 H N 2.482 121.550 119.070 -0.004 0.000 2.690 400 H HA 0.168 4.724 4.556 -0.000 0.000 0.289 400 H C -0.659 174.677 175.328 0.013 0.000 1.089 400 H CA -0.663 55.390 56.048 0.008 0.000 1.299 400 H CB 0.703 30.473 29.762 0.012 0.000 1.405 400 H HN 0.324 nan 8.280 nan 0.000 0.463 401 M N 4.647 124.150 119.600 -0.160 0.000 2.240 401 M HA 0.096 4.576 4.480 -0.000 0.000 0.333 401 M C -0.103 176.181 176.300 -0.026 0.000 1.110 401 M CA 0.318 55.582 55.300 -0.060 0.000 1.173 401 M CB 0.435 32.997 32.600 -0.063 0.000 1.458 401 M HN 0.706 nan 8.290 nan 0.000 0.458 402 L N 2.149 123.407 121.223 0.058 0.000 2.638 402 L HA 0.385 4.725 4.340 -0.000 0.000 0.195 402 L C -0.497 176.405 176.870 0.052 0.000 1.065 402 L CA 0.005 54.892 54.840 0.079 0.000 0.859 402 L CB 0.173 42.291 42.059 0.098 0.000 1.269 402 L HN 0.475 nan 8.230 nan 0.000 0.484 403 L N -0.063 121.192 121.223 0.052 0.000 2.388 403 L HA 0.806 5.146 4.340 -0.000 0.000 0.264 403 L C -0.959 175.909 176.870 -0.003 0.000 0.998 403 L CA -0.610 54.235 54.840 0.007 0.000 0.817 403 L CB 2.241 44.286 42.059 -0.023 0.000 1.338 403 L HN -0.032 nan 8.230 nan 0.000 0.414 404 A N 1.539 124.298 122.820 -0.102 0.000 2.414 404 A HA 0.733 5.053 4.320 -0.000 0.000 0.286 404 A C -0.954 176.355 177.584 -0.459 0.000 1.073 404 A CA -0.424 51.406 52.037 -0.344 0.000 0.727 404 A CB 1.857 20.796 19.000 -0.102 0.000 1.215 404 A HN 0.489 nan 8.150 nan 0.000 0.430 405 S N 1.534 116.804 115.700 -0.717 0.000 2.575 405 S HA 0.764 5.234 4.470 -0.000 0.000 0.278 405 S C -0.008 174.231 174.600 -0.601 0.000 1.139 405 S CA 0.196 58.108 58.200 -0.479 0.000 0.954 405 S CB 1.288 64.302 63.200 -0.310 0.000 1.054 405 S HN 1.685 nan 8.310 nan 0.000 0.483 406 G N 1.871 110.462 108.800 -0.348 0.000 2.441 406 G HA2 0.723 4.683 3.960 -0.000 0.000 0.334 406 G HA3 0.723 4.683 3.960 -0.000 0.000 0.334 406 G C 0.189 174.878 174.900 -0.352 0.000 1.161 406 G CA -0.273 44.644 45.100 -0.306 0.000 0.935 406 G HN 0.984 nan 8.290 nan 0.000 0.488 407 G N -0.631 107.850 108.800 -0.531 0.000 3.211 407 G HA2 0.518 4.478 3.960 -0.000 0.000 0.167 407 G HA3 0.518 4.478 3.960 -0.000 0.000 0.167 407 G C 1.128 175.898 174.900 -0.217 0.000 1.212 407 G CA 0.513 45.356 45.100 -0.429 0.000 0.928 407 G HN 0.958 nan 8.290 nan 0.000 0.607 408 G N -0.567 108.188 108.800 -0.076 0.000 2.575 408 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 408 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 408 G C 1.200 176.104 174.900 0.007 0.000 1.262 408 G CA 1.185 46.284 45.100 -0.001 0.000 0.807 408 G HN 0.502 nan 8.290 nan 0.000 0.567 409 Q N -0.062 119.788 119.800 0.083 0.000 2.139 409 Q HA 0.194 4.534 4.340 -0.000 0.000 0.219 409 Q C -0.019 176.062 176.000 0.135 0.000 0.805 409 Q CA -0.302 55.549 55.803 0.079 0.000 1.024 409 Q CB 0.820 29.606 28.738 0.080 0.000 1.163 409 Q HN 0.825 nan 8.270 nan 0.000 0.485 410 H N -1.890 117.190 119.070 0.016 0.000 2.931 410 H HA 0.870 5.426 4.556 -0.000 0.000 0.331 410 H C -1.594 173.735 175.328 0.001 0.000 1.273 410 H CA -1.204 54.861 56.048 0.029 0.000 1.171 410 H CB 1.518 31.299 29.762 0.031 0.000 1.898 410 H HN -0.051 nan 8.280 nan 0.000 0.562 411 A N 0.853 123.632 122.820 -0.069 0.000 2.572 411 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 411 A C -1.536 175.920 177.584 -0.212 0.000 1.072 411 A CA -0.709 51.138 52.037 -0.317 0.000 0.691 411 A CB 1.815 20.682 19.000 -0.221 0.000 1.291 411 A HN 0.735 nan 8.150 nan 0.000 0.404 412 I N 0.570 120.770 120.570 -0.617 0.000 2.730 412 I HA 0.831 5.001 4.170 -0.000 0.000 0.298 412 I C -1.838 173.807 176.117 -0.786 0.000 1.089 412 I CA -1.000 60.084 61.300 -0.359 0.000 1.041 412 I CB 1.693 39.642 38.000 -0.085 0.000 1.235 412 I HN 0.654 nan 8.210 nan 0.000 0.423 413 F N 6.118 126.022 119.950 -0.077 0.000 2.629 413 F HA 0.588 5.115 4.527 0.000 0.000 0.316 413 F C -1.155 174.621 175.800 -0.040 0.000 1.081 413 F CA -0.879 57.065 58.000 -0.094 0.000 0.954 413 F CB 1.814 40.748 39.000 -0.110 0.000 1.337 413 F HN 0.178 nan 8.300 nan 0.000 0.474 414 L N 2.367 123.682 121.223 0.153 0.000 2.372 414 L HA 0.753 5.093 4.340 -0.000 0.000 0.274 414 L C -1.481 175.444 176.870 0.091 0.000 0.988 414 L CA -0.666 54.232 54.840 0.097 0.000 0.833 414 L CB 1.602 43.696 42.059 0.059 0.000 1.236 414 L HN 0.499 nan 8.230 nan 0.000 0.410 415 V N 5.854 125.811 119.914 0.072 0.000 2.417 415 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 415 V C 0.117 176.249 176.094 0.064 0.000 1.024 415 V CA -0.787 61.549 62.300 0.060 0.000 0.861 415 V CB 1.478 33.317 31.823 0.027 0.000 0.985 415 V HN 0.877 nan 8.190 nan 0.000 0.436 416 K N 5.149 125.606 120.400 0.096 0.000 2.524 416 K HA 0.357 4.676 4.320 -0.000 0.000 0.279 416 K C 0.222 176.849 176.600 0.046 0.000 0.993 416 K CA 0.630 56.965 56.287 0.079 0.000 1.030 416 K CB 0.627 33.191 32.500 0.106 0.000 0.891 416 K HN 0.927 nan 8.250 nan 0.000 0.488 417 A N 4.085 126.920 122.820 0.026 0.000 2.239 417 A HA 0.334 4.653 4.320 -0.000 0.000 0.303 417 A C -0.463 177.124 177.584 0.005 0.000 1.114 417 A CA -0.554 51.490 52.037 0.013 0.000 0.871 417 A CB 0.464 19.468 19.000 0.007 0.000 1.201 417 A HN 0.863 nan 8.150 nan 0.000 0.506 418 D N 0.000 120.400 120.400 0.001 0.000 6.856 418 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 418 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 418 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 418 D HN 0.000 nan 8.370 nan 0.000 0.683