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 3fyt_1_C DATA FIRST_RESID 6 DATA SEQUENCE LSLEELKKYK PKKTARPDFS DFWKKSLEEL RQVEAEPTLE SYDYPVKGVK DATA SEQUENCE VYRLTYQSFG HSKIEGFYAV PDQTGPHPAL VRFHGYNASY DGGIHDIVNW DATA SEQUENCE ALHGYATFGM LVRGQGGSED TSVTPGGHAL GWMTKGILSK DTYYYRGVYL DATA SEQUENCE DAVRALEVIQ SFPEVDEHRI GVIGGAQGGA LAIAAAALSD IPKVVVADYP DATA SEQUENCE YLSNFERAVD VALEQPYLEI NSYFRRNSDP KVEEKAFETL SYFDLINLAG DATA SEQUENCE WVKQPTLMAI GLIDKITPPS TVFAAYNHLE TDKDLKVYRY FGHEFIPAFQ DATA SEQUENCE TEKLSFLQKH LL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.767 176.870 -0.172 0.000 1.165 6 L CA 0.000 54.730 54.840 -0.183 0.000 0.813 6 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 7 S N 0.068 115.676 115.700 -0.154 0.000 2.603 7 S HA 0.242 4.712 4.470 0.000 0.000 0.268 7 S C 0.642 175.128 174.600 -0.191 0.000 1.317 7 S CA -0.230 57.887 58.200 -0.139 0.000 1.012 7 S CB 0.977 64.116 63.200 -0.102 0.000 0.926 7 S HN 0.578 nan 8.310 nan 0.000 0.539 8 L N 1.913 123.036 121.223 -0.167 0.000 2.191 8 L HA 0.029 4.369 4.340 0.000 0.000 0.212 8 L C 2.462 179.227 176.870 -0.175 0.000 1.103 8 L CA 1.972 56.690 54.840 -0.203 0.000 0.769 8 L CB -1.051 40.941 42.059 -0.113 0.000 0.908 8 L HN 0.948 nan 8.230 nan 0.000 0.438 9 E N -0.049 120.080 120.200 -0.117 0.000 2.072 9 E HA -0.226 4.124 4.350 0.000 0.000 0.191 9 E C 1.849 178.396 176.600 -0.088 0.000 0.985 9 E CA 1.521 57.874 56.400 -0.078 0.000 0.801 9 E CB 0.093 29.760 29.700 -0.055 0.000 0.750 9 E HN 0.708 nan 8.360 nan 0.000 0.452 10 E N 0.371 120.500 120.200 -0.118 0.000 2.076 10 E HA -0.070 4.280 4.350 0.000 0.000 0.190 10 E C 2.427 178.944 176.600 -0.138 0.000 0.979 10 E CA 0.483 56.820 56.400 -0.105 0.000 0.807 10 E CB -0.024 29.605 29.700 -0.118 0.000 0.761 10 E HN 0.219 nan 8.360 nan 0.000 0.454 11 L N 1.253 122.293 121.223 -0.304 0.000 2.042 11 L HA -0.233 4.107 4.340 0.000 0.000 0.210 11 L C 2.300 178.939 176.870 -0.385 0.000 1.076 11 L CA 1.362 55.864 54.840 -0.563 0.000 0.749 11 L CB -0.344 40.986 42.059 -1.216 0.000 0.893 11 L HN 0.059 nan 8.230 nan 0.000 0.432 12 K N 0.060 120.327 120.400 -0.222 0.000 2.280 12 K HA -0.155 4.165 4.320 0.000 0.000 0.202 12 K C 1.512 178.193 176.600 0.136 0.000 1.047 12 K CA 1.051 57.407 56.287 0.116 0.000 0.942 12 K CB 0.028 32.583 32.500 0.090 0.000 0.739 12 K HN 0.389 nan 8.250 nan 0.000 0.457 13 K N -0.444 119.996 120.400 0.066 0.000 2.374 13 K HA 0.029 4.349 4.320 0.000 0.000 0.202 13 K C -0.239 176.414 176.600 0.089 0.000 1.040 13 K CA -0.293 56.031 56.287 0.061 0.000 1.085 13 K CB 0.350 32.867 32.500 0.028 0.000 0.873 13 K HN -0.000 nan 8.250 nan 0.000 0.539 14 Y N 3.556 123.843 120.300 -0.021 0.000 2.587 14 Y HA 0.017 4.567 4.550 -0.000 0.000 0.344 14 Y C -0.196 175.698 175.900 -0.010 0.000 1.061 14 Y CA -0.136 57.952 58.100 -0.021 0.000 1.370 14 Y CB 0.195 38.638 38.460 -0.029 0.000 1.163 14 Y HN -0.179 nan 8.280 nan 0.000 0.527 15 K N 9.566 129.699 120.400 -0.445 0.000 2.752 15 K HA 0.315 4.635 4.320 0.000 0.000 0.199 15 K C -2.903 173.413 176.600 -0.474 0.000 1.069 15 K CA -1.903 54.065 56.287 -0.531 0.000 1.033 15 K CB 0.675 32.926 32.500 -0.415 0.000 1.229 15 K HN 0.415 nan 8.250 nan 0.000 0.572 16 P HA -0.044 nan 4.420 nan 0.000 0.267 16 P C -0.856 176.421 177.300 -0.038 0.000 1.201 16 P CA -0.100 62.828 63.100 -0.287 0.000 0.775 16 P CB 0.560 32.088 31.700 -0.287 0.000 0.854 17 K N 2.581 122.951 120.400 -0.050 0.000 2.379 17 K HA 0.139 4.459 4.320 0.000 0.000 0.284 17 K C 0.631 177.178 176.600 -0.089 0.000 1.044 17 K CA -0.070 56.193 56.287 -0.039 0.000 0.974 17 K CB 0.148 32.616 32.500 -0.053 0.000 0.962 17 K HN 0.398 nan 8.250 nan 0.000 0.474 18 K N 0.824 121.142 120.400 -0.137 0.000 2.559 18 K HA -0.087 4.233 4.320 0.000 0.000 0.279 18 K C 0.918 177.383 176.600 -0.224 0.000 0.967 18 K CA 0.836 56.955 56.287 -0.279 0.000 1.000 18 K CB 0.143 32.443 32.500 -0.334 0.000 0.890 18 K HN 0.687 nan 8.250 nan 0.000 0.501 19 T N -1.848 112.557 114.554 -0.248 0.000 3.085 19 T HA 0.245 4.595 4.350 0.000 0.000 0.264 19 T C 0.508 175.056 174.700 -0.252 0.000 1.019 19 T CA -0.491 61.493 62.100 -0.193 0.000 0.910 19 T CB 0.432 69.225 68.868 -0.124 0.000 1.059 19 T HN 0.539 nan 8.240 nan 0.000 0.542 20 A N 1.975 124.573 122.820 -0.370 0.000 2.540 20 A HA 0.556 4.876 4.320 0.000 0.000 0.239 20 A C 0.464 177.892 177.584 -0.260 0.000 1.061 20 A CA -0.257 51.510 52.037 -0.450 0.000 0.758 20 A CB 0.125 18.615 19.000 -0.850 0.000 0.991 20 A HN 0.396 nan 8.150 nan 0.000 0.502 21 R N 2.184 122.548 120.500 -0.228 0.000 2.543 21 R HA 0.410 4.750 4.340 0.000 0.000 0.268 21 R C -1.736 174.594 176.300 0.049 0.000 1.067 21 R CA -1.905 54.135 56.100 -0.100 0.000 1.142 21 R CB -0.210 30.021 30.300 -0.114 0.000 1.110 21 R HN 0.435 nan 8.270 nan 0.000 0.549 22 P HA -0.168 nan 4.420 nan 0.000 0.217 22 P C -0.054 177.351 177.300 0.175 0.000 1.151 22 P CA 1.456 64.617 63.100 0.101 0.000 0.849 22 P CB 0.146 31.890 31.700 0.074 0.000 0.787 23 D N -1.927 118.603 120.400 0.215 0.000 2.336 23 D HA -0.042 4.598 4.640 0.000 0.000 0.228 23 D C 1.426 177.957 176.300 0.386 0.000 1.120 23 D CA -0.476 53.677 54.000 0.255 0.000 0.839 23 D CB -0.967 39.952 40.800 0.197 0.000 0.932 23 D HN 0.115 nan 8.370 nan 0.000 0.509 24 F N 3.175 123.280 119.950 0.259 0.000 2.011 24 F HA -0.307 4.220 4.527 0.000 0.000 0.296 24 F C 2.462 178.560 175.800 0.496 0.000 1.144 24 F CA 2.842 61.039 58.000 0.329 0.000 1.185 24 F CB -0.554 38.515 39.000 0.115 0.000 0.961 24 F HN 0.077 nan 8.300 nan 0.000 0.485 25 S N -0.938 115.166 115.700 0.673 0.000 2.419 25 S HA -0.240 4.230 4.470 0.000 0.000 0.235 25 S C 1.694 176.503 174.600 0.348 0.000 1.019 25 S CA 1.550 60.165 58.200 0.691 0.000 0.982 25 S CB -0.879 62.743 63.200 0.704 0.000 0.789 25 S HN 0.576 nan 8.310 nan 0.000 0.490 26 D N 0.733 121.288 120.400 0.257 0.000 2.117 26 D HA -0.006 4.634 4.640 0.000 0.000 0.198 26 D C 1.517 177.853 176.300 0.060 0.000 0.982 26 D CA 0.982 55.065 54.000 0.137 0.000 0.828 26 D CB -0.305 40.570 40.800 0.126 0.000 0.967 26 D HN 0.383 nan 8.370 nan 0.000 0.464 27 F N -0.336 119.536 119.950 -0.129 0.000 2.091 27 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 27 F C 1.593 177.132 175.800 -0.434 0.000 1.103 27 F CA 1.589 59.356 58.000 -0.388 0.000 1.228 27 F CB -0.697 37.891 39.000 -0.687 0.000 0.984 27 F HN 0.097 nan 8.300 nan 0.000 0.477 28 W N 1.037 122.141 121.300 -0.327 0.000 2.388 28 W HA -0.089 4.571 4.660 0.000 0.000 0.294 28 W C 2.684 179.036 176.519 -0.277 0.000 1.212 28 W CA 1.272 58.381 57.345 -0.392 0.000 1.271 28 W CB -0.474 28.931 29.460 -0.093 0.000 1.126 28 W HN -0.046 nan 8.180 nan 0.000 0.535 29 K N 1.384 121.807 120.400 0.040 0.000 2.063 29 K HA -0.237 4.083 4.320 0.000 0.000 0.208 29 K C 1.663 178.219 176.600 -0.073 0.000 1.048 29 K CA 1.766 58.045 56.287 -0.013 0.000 0.928 29 K CB -0.199 32.302 32.500 0.001 0.000 0.713 29 K HN 0.117 nan 8.250 nan 0.000 0.442 30 K N 0.114 120.432 120.400 -0.137 0.000 2.062 30 K HA -0.024 4.296 4.320 0.000 0.000 0.205 30 K C 2.283 178.768 176.600 -0.191 0.000 1.051 30 K CA 1.480 57.680 56.287 -0.145 0.000 0.941 30 K CB -0.051 32.358 32.500 -0.151 0.000 0.719 30 K HN 0.043 nan 8.250 nan 0.000 0.440 31 S N 1.712 117.184 115.700 -0.380 0.000 2.370 31 S HA -0.107 4.363 4.470 0.000 0.000 0.226 31 S C 1.946 176.448 174.600 -0.165 0.000 1.033 31 S CA 1.142 59.099 58.200 -0.405 0.000 1.011 31 S CB -0.284 62.460 63.200 -0.761 0.000 0.852 31 S HN 0.185 nan 8.310 nan 0.000 0.457 32 L N 0.983 122.158 121.223 -0.079 0.000 2.131 32 L HA -0.120 4.220 4.340 0.000 0.000 0.210 32 L C 2.713 179.573 176.870 -0.018 0.000 1.092 32 L CA 1.169 55.997 54.840 -0.021 0.000 0.759 32 L CB -0.433 41.619 42.059 -0.011 0.000 0.903 32 L HN 0.251 nan 8.230 nan 0.000 0.435 33 E N 0.768 120.949 120.200 -0.031 0.000 2.047 33 E HA -0.213 4.137 4.350 0.000 0.000 0.191 33 E C 1.969 178.575 176.600 0.010 0.000 0.987 33 E CA 1.441 57.832 56.400 -0.015 0.000 0.799 33 E CB -0.034 29.652 29.700 -0.023 0.000 0.752 33 E HN 0.387 nan 8.360 nan 0.000 0.449 34 E N -0.061 120.156 120.200 0.028 0.000 2.118 34 E HA -0.205 4.145 4.350 0.000 0.000 0.195 34 E C 2.117 178.784 176.600 0.111 0.000 0.992 34 E CA 1.136 57.588 56.400 0.087 0.000 0.804 34 E CB -0.276 29.546 29.700 0.203 0.000 0.741 34 E HN 0.229 nan 8.360 nan 0.000 0.458 35 L N 1.453 122.753 121.223 0.128 0.000 2.046 35 L HA -0.151 4.189 4.340 0.000 0.000 0.208 35 L C 2.329 179.228 176.870 0.049 0.000 1.077 35 L CA 1.731 56.647 54.840 0.125 0.000 0.747 35 L CB -0.339 41.775 42.059 0.092 0.000 0.896 35 L HN -0.089 nan 8.230 nan 0.000 0.432 36 R N -0.504 120.011 120.500 0.025 0.000 2.193 36 R HA -0.153 4.187 4.340 0.000 0.000 0.229 36 R C 1.924 178.227 176.300 0.007 0.000 1.110 36 R CA 1.391 57.494 56.100 0.006 0.000 0.988 36 R CB -0.136 30.161 30.300 -0.005 0.000 0.871 36 R HN 0.612 nan 8.270 nan 0.000 0.458 37 Q N -0.242 119.563 119.800 0.009 0.000 2.482 37 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 37 Q C -0.395 175.611 176.000 0.011 0.000 0.961 37 Q CA 0.165 55.974 55.803 0.010 0.000 0.945 37 Q CB 0.704 29.447 28.738 0.009 0.000 1.012 37 Q HN 0.040 nan 8.270 nan 0.000 0.515 38 V N 1.798 121.708 119.914 -0.006 0.000 2.417 38 V HA 0.137 4.258 4.120 0.000 0.000 0.291 38 V C 0.000 176.118 176.094 0.040 0.000 1.024 38 V CA -0.827 61.473 62.300 -0.001 0.000 0.861 38 V CB 1.779 33.535 31.823 -0.112 0.000 0.985 38 V HN 0.078 nan 8.190 nan 0.000 0.436 39 E N 2.880 123.122 120.200 0.069 0.000 2.299 39 E HA 0.219 4.569 4.350 0.000 0.000 0.272 39 E C 1.120 177.759 176.600 0.065 0.000 1.043 39 E CA 0.313 56.745 56.400 0.053 0.000 0.895 39 E CB 1.680 31.411 29.700 0.052 0.000 1.011 39 E HN 0.775 nan 8.360 nan 0.000 0.432 40 A N 4.499 127.345 122.820 0.043 0.000 1.873 40 A HA -0.249 4.071 4.320 0.000 0.000 0.218 40 A C 0.696 178.332 177.584 0.087 0.000 1.193 40 A CA 1.577 53.652 52.037 0.064 0.000 0.629 40 A CB -0.496 18.487 19.000 -0.027 0.000 0.826 40 A HN 0.870 nan 8.150 nan 0.000 0.447 41 E N -0.897 119.334 120.200 0.050 0.000 2.269 41 E HA -0.153 4.197 4.350 0.000 0.000 0.223 41 E C -2.112 174.528 176.600 0.067 0.000 1.244 41 E CA 0.265 56.696 56.400 0.051 0.000 0.713 41 E CB -1.772 27.960 29.700 0.053 0.000 1.178 41 E HN 0.676 nan 8.360 nan 0.000 0.370 42 P HA -0.048 nan 4.420 nan 0.000 0.269 42 P C -0.072 177.270 177.300 0.070 0.000 1.217 42 P CA 0.525 63.678 63.100 0.088 0.000 0.783 42 P CB 0.963 32.695 31.700 0.054 0.000 0.898 43 T N -0.608 113.988 114.554 0.069 0.000 2.952 43 T HA 0.566 4.916 4.350 0.000 0.000 0.305 43 T C -0.877 173.850 174.700 0.045 0.000 1.064 43 T CA -0.874 61.256 62.100 0.049 0.000 1.008 43 T CB 0.922 69.819 68.868 0.049 0.000 1.078 43 T HN 0.111 nan 8.240 nan 0.000 0.459 44 L N 2.039 123.276 121.223 0.022 0.000 2.362 44 L HA 0.717 5.057 4.340 0.000 0.000 0.271 44 L C -0.056 176.890 176.870 0.126 0.000 1.002 44 L CA -0.522 54.337 54.840 0.031 0.000 0.818 44 L CB 1.624 43.584 42.059 -0.165 0.000 1.298 44 L HN 1.027 nan 8.230 nan 0.000 0.420 45 E N 1.289 121.642 120.200 0.255 0.000 2.287 45 E HA 0.302 4.652 4.350 0.000 0.000 0.274 45 E C -0.703 176.136 176.600 0.398 0.000 0.896 45 E CA -0.422 56.142 56.400 0.273 0.000 0.788 45 E CB 1.780 31.599 29.700 0.198 0.000 1.244 45 E HN 0.659 nan 8.360 nan 0.000 0.408 46 S N 3.442 119.350 115.700 0.347 0.000 2.558 46 S HA 0.044 4.514 4.470 0.000 0.000 0.288 46 S C -0.517 174.206 174.600 0.204 0.000 1.318 46 S CA -0.181 58.125 58.200 0.176 0.000 1.056 46 S CB 0.351 63.599 63.200 0.080 0.000 0.853 46 S HN 0.525 nan 8.310 nan 0.000 0.505 47 Y N 1.082 121.373 120.300 -0.016 0.000 2.354 47 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 47 Y C -1.061 174.854 175.900 0.025 0.000 1.011 47 Y CA -1.039 57.106 58.100 0.076 0.000 1.099 47 Y CB 1.370 39.956 38.460 0.211 0.000 1.179 47 Y HN 0.731 nan 8.280 nan 0.000 0.442 48 D N 5.178 125.356 120.400 -0.369 0.000 2.351 48 D HA 0.110 4.750 4.640 0.000 0.000 0.251 48 D C -1.295 174.916 176.300 -0.150 0.000 1.137 48 D CA 0.853 54.720 54.000 -0.222 0.000 0.879 48 D CB 1.057 41.728 40.800 -0.214 0.000 1.181 48 D HN 0.573 nan 8.370 nan 0.000 0.448 49 Y N 2.342 122.567 120.300 -0.125 0.000 2.479 49 Y HA 0.223 4.772 4.550 -0.000 0.000 0.338 49 Y C -2.214 173.657 175.900 -0.048 0.000 1.055 49 Y CA -1.935 56.130 58.100 -0.058 0.000 1.023 49 Y CB 2.199 40.660 38.460 0.001 0.000 1.287 49 Y HN 0.161 nan 8.280 nan 0.000 0.447 50 P HA 0.069 nan 4.420 nan 0.000 0.237 50 P C -0.877 176.407 177.300 -0.026 0.000 1.701 50 P CA 0.620 63.589 63.100 -0.218 0.000 0.955 50 P CB 0.100 31.614 31.700 -0.311 0.000 1.937 51 V N 0.670 120.681 119.914 0.161 0.000 2.962 51 V HA 0.486 4.606 4.120 0.000 0.000 0.313 51 V C -0.796 175.340 176.094 0.070 0.000 1.099 51 V CA -1.106 61.299 62.300 0.175 0.000 0.971 51 V CB 3.036 35.028 31.823 0.282 0.000 1.028 51 V HN 0.146 nan 8.190 nan 0.000 0.430 52 K N 3.645 124.065 120.400 0.034 0.000 2.323 52 K HA 0.649 4.969 4.320 0.000 0.000 0.259 52 K C 0.451 177.048 176.600 -0.005 0.000 0.947 52 K CA 0.312 56.603 56.287 0.007 0.000 0.819 52 K CB 1.386 33.884 32.500 -0.003 0.000 1.109 52 K HN 1.456 nan 8.250 nan 0.000 0.429 53 G N 1.497 110.289 108.800 -0.012 0.000 2.159 53 G HA2 -0.173 3.787 3.960 0.000 0.000 0.227 53 G HA3 -0.173 3.787 3.960 0.000 0.000 0.227 53 G C -0.657 174.220 174.900 -0.038 0.000 0.986 53 G CA 0.018 45.103 45.100 -0.024 0.000 0.651 53 G HN 0.505 nan 8.290 nan 0.000 0.523 54 V N 0.636 120.529 119.914 -0.036 0.000 2.808 54 V HA 0.619 4.739 4.120 0.000 0.000 0.308 54 V C -0.641 175.412 176.094 -0.070 0.000 1.099 54 V CA -1.422 60.842 62.300 -0.060 0.000 0.920 54 V CB 2.125 33.908 31.823 -0.066 0.000 1.014 54 V HN 0.151 nan 8.190 nan 0.000 0.425 55 K N 2.788 123.135 120.400 -0.089 0.000 2.185 55 K HA 0.724 5.044 4.320 0.000 0.000 0.269 55 K C -0.945 175.498 176.600 -0.262 0.000 0.987 55 K CA -0.452 55.734 56.287 -0.168 0.000 0.865 55 K CB 2.156 34.620 32.500 -0.060 0.000 1.090 55 K HN 0.436 nan 8.250 nan 0.000 0.450 56 V N 4.291 123.971 119.914 -0.389 0.000 2.555 56 V HA 0.504 4.624 4.120 0.000 0.000 0.302 56 V C -1.051 174.840 176.094 -0.338 0.000 1.038 56 V CA -0.829 61.334 62.300 -0.227 0.000 0.887 56 V CB 1.067 32.864 31.823 -0.042 0.000 0.991 56 V HN 0.611 nan 8.190 nan 0.000 0.434 57 Y N 2.060 122.506 120.300 0.243 0.000 2.638 57 Y HA 0.780 5.330 4.550 -0.000 0.000 0.339 57 Y C -0.148 175.958 175.900 0.342 0.000 1.084 57 Y CA -1.235 57.047 58.100 0.303 0.000 1.068 57 Y CB 1.611 40.228 38.460 0.262 0.000 1.294 57 Y HN 0.504 nan 8.280 nan 0.000 0.480 58 R N 1.767 122.516 120.500 0.415 0.000 2.338 58 R HA 0.667 5.007 4.340 0.000 0.000 0.317 58 R C -2.128 174.290 176.300 0.197 0.000 0.968 58 R CA -0.654 55.543 56.100 0.162 0.000 0.849 58 R CB 0.861 31.195 30.300 0.056 0.000 1.128 58 R HN 0.652 nan 8.270 nan 0.000 0.448 59 L N 3.888 125.225 121.223 0.190 0.000 2.356 59 L HA 0.696 5.036 4.340 0.000 0.000 0.277 59 L C -0.954 175.982 176.870 0.111 0.000 0.996 59 L CA 0.081 54.998 54.840 0.127 0.000 0.822 59 L CB 2.055 44.118 42.059 0.006 0.000 1.256 59 L HN 0.885 nan 8.230 nan 0.000 0.413 60 T N 1.602 116.199 114.554 0.072 0.000 2.916 60 T HA 0.856 5.206 4.350 0.000 0.000 0.292 60 T C -0.889 173.866 174.700 0.091 0.000 1.055 60 T CA -0.451 61.658 62.100 0.015 0.000 1.009 60 T CB 1.703 70.559 68.868 -0.019 0.000 1.118 60 T HN 0.780 nan 8.240 nan 0.000 0.497 61 Y N -1.416 118.881 120.300 -0.004 0.000 2.641 61 Y HA 0.639 5.189 4.550 0.000 0.000 0.333 61 Y C -1.062 174.845 175.900 0.012 0.000 1.174 61 Y CA -1.497 56.592 58.100 -0.018 0.000 1.057 61 Y CB 0.869 39.288 38.460 -0.068 0.000 1.322 61 Y HN 0.533 nan 8.280 nan 0.000 0.457 62 Q N 1.870 121.784 119.800 0.189 0.000 2.299 62 Q HA 0.615 4.955 4.340 0.000 0.000 0.246 62 Q C -0.601 175.521 176.000 0.203 0.000 0.935 62 Q CA -0.184 55.692 55.803 0.123 0.000 0.887 62 Q CB 1.929 30.742 28.738 0.124 0.000 1.223 62 Q HN 0.848 nan 8.270 nan 0.000 0.439 63 S N 0.581 116.349 115.700 0.113 0.000 2.840 63 S HA 0.505 4.975 4.470 0.000 0.000 0.307 63 S C -1.076 173.568 174.600 0.073 0.000 1.180 63 S CA -0.719 57.574 58.200 0.154 0.000 0.846 63 S CB 0.404 63.737 63.200 0.221 0.000 1.233 63 S HN 0.463 nan 8.310 nan 0.000 0.548 64 F N 2.363 122.296 119.950 -0.028 0.000 2.568 64 F HA 0.310 4.837 4.527 0.000 0.000 0.394 64 F C 1.581 177.319 175.800 -0.103 0.000 1.032 64 F CA 1.831 59.786 58.000 -0.076 0.000 1.242 64 F CB -0.226 38.760 39.000 -0.022 0.000 0.966 64 F HN 0.946 nan 8.300 nan 0.000 0.560 65 G N 5.191 113.451 108.800 -0.900 0.000 2.166 65 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 65 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 65 G C 0.287 175.033 174.900 -0.257 0.000 0.986 65 G CA 0.379 45.082 45.100 -0.662 0.000 0.683 65 G HN 1.528 nan 8.290 nan 0.000 0.527 66 H N -1.531 117.456 119.070 -0.137 0.000 2.886 66 H HA -0.158 4.398 4.556 0.000 0.000 0.294 66 H C 0.636 175.932 175.328 -0.053 0.000 1.246 66 H CA 1.140 57.148 56.048 -0.068 0.000 1.142 66 H CB -1.927 27.793 29.762 -0.070 0.000 1.358 66 H HN 0.602 nan 8.280 nan 0.000 0.406 67 S N 0.648 116.355 115.700 0.011 0.000 2.537 67 S HA 0.268 4.738 4.470 0.000 0.000 0.275 67 S C 0.819 175.401 174.600 -0.031 0.000 1.272 67 S CA -0.730 57.469 58.200 -0.002 0.000 1.050 67 S CB 2.266 65.462 63.200 -0.007 0.000 0.961 67 S HN 0.292 nan 8.310 nan 0.000 0.496 68 K N 3.614 123.985 120.400 -0.047 0.000 2.267 68 K HA 0.257 4.577 4.320 0.000 0.000 0.282 68 K C -0.795 175.703 176.600 -0.169 0.000 1.078 68 K CA -0.454 55.775 56.287 -0.096 0.000 0.903 68 K CB 0.169 32.637 32.500 -0.054 0.000 1.111 68 K HN 0.399 nan 8.250 nan 0.000 0.475 69 I N 3.846 124.201 120.570 -0.358 0.000 2.353 69 I HA 0.238 4.408 4.170 0.000 0.000 0.293 69 I C 0.561 176.491 176.117 -0.312 0.000 0.992 69 I CA -0.300 60.750 61.300 -0.416 0.000 1.268 69 I CB 1.240 38.781 38.000 -0.765 0.000 1.387 69 I HN 0.710 nan 8.210 nan 0.000 0.478 70 E N 2.836 122.965 120.200 -0.118 0.000 2.285 70 E HA 0.833 5.183 4.350 0.000 0.000 0.254 70 E C -0.247 176.402 176.600 0.081 0.000 1.011 70 E CA -0.920 55.461 56.400 -0.032 0.000 0.873 70 E CB 2.303 31.943 29.700 -0.100 0.000 1.229 70 E HN 0.829 nan 8.360 nan 0.000 0.422 71 G N 0.110 108.935 108.800 0.043 0.000 2.368 71 G HA2 0.182 4.142 3.960 0.000 0.000 0.303 71 G HA3 0.182 4.142 3.960 0.000 0.000 0.303 71 G C -1.655 173.299 174.900 0.090 0.000 1.590 71 G CA -1.043 44.047 45.100 -0.017 0.000 0.938 71 G HN 0.273 nan 8.290 nan 0.000 0.675 72 F N 0.407 120.433 119.950 0.125 0.000 2.375 72 F HA 0.628 5.155 4.527 0.000 0.000 0.333 72 F C 0.070 176.128 175.800 0.431 0.000 1.104 72 F CA -0.276 57.824 58.000 0.167 0.000 1.149 72 F CB 1.590 40.569 39.000 -0.035 0.000 1.190 72 F HN 0.500 nan 8.300 nan 0.000 0.533 73 Y N 2.672 123.279 120.300 0.511 0.000 2.329 73 Y HA 0.683 5.233 4.550 0.000 0.000 0.328 73 Y C -1.056 175.073 175.900 0.381 0.000 0.992 73 Y CA -1.530 56.851 58.100 0.468 0.000 1.151 73 Y CB 0.929 39.634 38.460 0.408 0.000 1.150 73 Y HN 0.616 nan 8.280 nan 0.000 0.450 74 A N 5.594 128.376 122.820 -0.064 0.000 2.331 74 A HA 0.855 5.175 4.320 0.000 0.000 0.320 74 A C -1.683 175.720 177.584 -0.303 0.000 1.138 74 A CA -0.612 51.330 52.037 -0.158 0.000 0.790 74 A CB 1.045 20.003 19.000 -0.069 0.000 1.206 74 A HN 0.525 nan 8.150 nan 0.000 0.470 75 V N 3.208 122.969 119.914 -0.254 0.000 2.656 75 V HA 0.415 4.535 4.120 0.000 0.000 0.307 75 V C -2.606 173.375 176.094 -0.189 0.000 1.051 75 V CA -2.003 60.161 62.300 -0.226 0.000 0.893 75 V CB 2.032 33.747 31.823 -0.180 0.000 0.999 75 V HN 0.770 nan 8.190 nan 0.000 0.426 76 P HA 0.068 nan 4.420 nan 0.000 0.264 76 P C -0.648 176.520 177.300 -0.221 0.000 1.193 76 P CA 0.063 62.970 63.100 -0.321 0.000 0.763 76 P CB 0.305 31.677 31.700 -0.547 0.000 0.810 77 D N 3.967 124.311 120.400 -0.093 0.000 2.508 77 D HA 0.087 4.727 4.640 0.000 0.000 0.224 77 D C -0.260 176.055 176.300 0.024 0.000 1.171 77 D CA 0.280 54.270 54.000 -0.016 0.000 1.006 77 D CB -0.351 40.441 40.800 -0.012 0.000 1.073 77 D HN 0.330 nan 8.370 nan 0.000 0.513 78 Q N -0.094 119.762 119.800 0.094 0.000 2.900 78 Q HA 0.187 4.527 4.340 0.000 0.000 0.297 78 Q C -1.052 175.086 176.000 0.230 0.000 0.889 78 Q CA -1.225 54.661 55.803 0.138 0.000 0.777 78 Q CB -0.334 28.477 28.738 0.122 0.000 1.518 78 Q HN 0.174 nan 8.270 nan 0.000 0.430 79 T N -0.865 113.761 114.554 0.120 0.000 2.888 79 T HA 0.504 4.854 4.350 0.000 0.000 0.301 79 T C 0.594 175.222 174.700 -0.120 0.000 1.001 79 T CA 0.434 62.550 62.100 0.027 0.000 1.147 79 T CB 0.708 69.577 68.868 0.002 0.000 0.931 79 T HN 0.753 nan 8.240 nan 0.000 0.541 80 G N 3.191 111.765 108.800 -0.377 0.000 2.945 80 G HA2 0.649 4.609 3.960 0.000 0.000 0.156 80 G HA3 0.649 4.609 3.960 0.000 0.000 0.156 80 G C -2.345 172.366 174.900 -0.314 0.000 1.375 80 G CA -1.295 43.332 45.100 -0.788 0.000 1.039 80 G HN 0.692 nan 8.290 nan 0.000 0.586 81 P HA 0.282 nan 4.420 nan 0.000 0.276 81 P C -0.626 176.514 177.300 -0.266 0.000 1.230 81 P CA 0.011 62.965 63.100 -0.243 0.000 0.776 81 P CB 0.567 32.221 31.700 -0.077 0.000 0.888 82 H N 2.556 121.659 119.070 0.055 0.000 2.496 82 H HA 0.309 4.865 4.556 -0.000 0.000 0.342 82 H C -2.095 173.281 175.328 0.079 0.000 1.170 82 H CA -2.034 54.043 56.048 0.049 0.000 1.274 82 H CB 0.338 30.132 29.762 0.052 0.000 1.538 82 H HN 0.341 nan 8.280 nan 0.000 0.542 83 P HA 0.286 nan 4.420 nan 0.000 0.274 83 P C -0.945 176.538 177.300 0.304 0.000 1.237 83 P CA -0.375 62.857 63.100 0.219 0.000 0.793 83 P CB 1.092 32.926 31.700 0.223 0.000 0.977 84 A N 2.114 125.085 122.820 0.251 0.000 2.469 84 A HA 0.790 5.110 4.320 0.000 0.000 0.299 84 A C -1.122 176.522 177.584 0.099 0.000 1.098 84 A CA -0.825 51.347 52.037 0.227 0.000 0.737 84 A CB 1.168 20.287 19.000 0.198 0.000 1.312 84 A HN 0.475 nan 8.150 nan 0.000 0.414 85 L N 1.182 122.424 121.223 0.032 0.000 2.408 85 L HA 0.560 4.900 4.340 0.000 0.000 0.268 85 L C -1.128 175.658 176.870 -0.140 0.000 0.986 85 L CA -0.973 53.764 54.840 -0.172 0.000 0.820 85 L CB 2.224 43.999 42.059 -0.473 0.000 1.303 85 L HN 0.426 nan 8.230 nan 0.000 0.411 86 V N 3.157 122.940 119.914 -0.218 0.000 2.347 86 V HA 0.431 4.551 4.120 0.000 0.000 0.280 86 V C 0.009 175.722 176.094 -0.636 0.000 1.021 86 V CA -0.544 61.560 62.300 -0.326 0.000 0.847 86 V CB 1.545 33.196 31.823 -0.287 0.000 0.990 86 V HN 0.691 nan 8.190 nan 0.000 0.444 87 R N 4.524 124.649 120.500 -0.625 0.000 2.346 87 R HA 0.614 4.954 4.340 0.000 0.000 0.311 87 R C -1.583 174.330 176.300 -0.645 0.000 0.983 87 R CA -0.406 55.370 56.100 -0.541 0.000 0.880 87 R CB 0.952 31.075 30.300 -0.296 0.000 1.100 87 R HN 0.506 nan 8.270 nan 0.000 0.453 88 F N 3.615 123.521 119.950 -0.073 0.000 2.458 88 F HA 0.292 4.819 4.527 -0.000 0.000 0.336 88 F C 0.347 176.130 175.800 -0.028 0.000 1.114 88 F CA -0.922 57.022 58.000 -0.093 0.000 0.987 88 F CB 1.326 40.266 39.000 -0.099 0.000 1.130 88 F HN 0.674 nan 8.300 nan 0.000 0.458 89 H N 0.231 119.417 119.070 0.193 0.000 2.508 89 H HA 0.707 5.262 4.556 -0.000 0.000 0.358 89 H C 0.326 175.765 175.328 0.185 0.000 1.212 89 H CA -1.009 55.134 56.048 0.158 0.000 1.356 89 H CB 0.434 30.262 29.762 0.109 0.000 1.525 89 H HN 0.730 nan 8.280 nan 0.000 0.578 90 G N -0.306 108.733 108.800 0.400 0.000 2.606 90 G HA2 0.065 4.025 3.960 0.000 0.000 0.252 90 G HA3 0.065 4.025 3.960 0.000 0.000 0.252 90 G C -1.002 174.145 174.900 0.411 0.000 1.206 90 G CA -0.700 44.614 45.100 0.356 0.000 0.861 90 G HN 0.753 nan 8.290 nan 0.000 0.561 91 Y N 0.942 121.355 120.300 0.189 0.000 2.745 91 Y HA -0.073 4.477 4.550 -0.000 0.000 0.335 91 Y C 1.405 177.407 175.900 0.170 0.000 1.212 91 Y CA 1.071 59.264 58.100 0.155 0.000 1.535 91 Y CB 0.009 38.497 38.460 0.047 0.000 1.220 91 Y HN 0.847 nan 8.280 nan 0.000 0.531 92 N N 2.820 121.383 118.700 -0.229 0.000 2.693 92 N HA -0.269 4.471 4.740 0.000 0.000 0.249 92 N C -0.608 174.913 175.510 0.020 0.000 1.119 92 N CA 1.180 54.153 53.050 -0.130 0.000 0.717 92 N CB -1.107 37.372 38.487 -0.014 0.000 1.071 92 N HN 0.700 nan 8.380 nan 0.000 0.555 93 A N -1.002 121.882 122.820 0.107 0.000 2.827 93 A HA 0.481 4.801 4.320 0.000 0.000 0.300 93 A C 0.352 178.041 177.584 0.175 0.000 1.237 93 A CA 0.239 52.407 52.037 0.219 0.000 0.964 93 A CB 0.309 19.483 19.000 0.290 0.000 1.143 93 A HN 0.341 nan 8.150 nan 0.000 0.554 94 S N 0.158 115.790 115.700 -0.114 0.000 2.456 94 S HA 0.674 5.144 4.470 0.000 0.000 0.316 94 S C -1.454 173.090 174.600 -0.093 0.000 1.089 94 S CA -0.263 57.822 58.200 -0.193 0.000 1.101 94 S CB 0.168 62.891 63.200 -0.794 0.000 0.995 94 S HN 0.301 nan 8.310 nan 0.000 0.468 95 Y N 2.426 122.695 120.300 -0.052 0.000 2.341 95 Y HA 0.322 4.872 4.550 0.000 0.000 0.338 95 Y C 0.460 176.372 175.900 0.020 0.000 0.965 95 Y CA -1.096 57.004 58.100 0.000 0.000 1.108 95 Y CB 1.088 39.568 38.460 0.034 0.000 1.180 95 Y HN 0.657 nan 8.280 nan 0.000 0.458 96 D N 2.528 123.019 120.400 0.153 0.000 2.701 96 D HA -0.175 4.465 4.640 0.000 0.000 0.235 96 D C 1.307 177.716 176.300 0.183 0.000 1.155 96 D CA 1.728 55.819 54.000 0.150 0.000 0.649 96 D CB -1.010 39.870 40.800 0.134 0.000 1.050 96 D HN 1.093 nan 8.370 nan 0.000 0.425 97 G N -0.758 108.127 108.800 0.143 0.000 2.269 97 G HA2 -0.109 3.851 3.960 0.000 0.000 0.277 97 G HA3 -0.109 3.851 3.960 0.000 0.000 0.277 97 G C 1.173 176.181 174.900 0.180 0.000 1.008 97 G CA 1.021 46.226 45.100 0.174 0.000 0.774 97 G HN 1.616 nan 8.290 nan 0.000 0.511 98 G N -0.752 108.109 108.800 0.102 0.000 2.379 98 G HA2 -0.323 3.637 3.960 0.000 0.000 0.297 98 G HA3 -0.323 3.637 3.960 0.000 0.000 0.297 98 G C 1.193 176.084 174.900 -0.015 0.000 1.004 98 G CA 0.880 46.023 45.100 0.072 0.000 0.921 98 G HN 1.487 nan 8.290 nan 0.000 0.511 99 I N -0.756 119.692 120.570 -0.204 0.000 2.208 99 I HA -0.240 3.930 4.170 0.000 0.000 0.245 99 I C 2.523 178.405 176.117 -0.392 0.000 1.097 99 I CA 1.819 62.825 61.300 -0.490 0.000 1.363 99 I CB -0.079 37.316 38.000 -1.008 0.000 1.051 99 I HN 0.456 nan 8.210 nan 0.000 0.413 100 H N 0.627 119.658 119.070 -0.065 0.000 2.422 100 H HA -0.161 4.395 4.556 0.000 0.000 0.298 100 H C 1.747 177.043 175.328 -0.053 0.000 1.098 100 H CA 1.629 57.664 56.048 -0.021 0.000 1.315 100 H CB -0.466 29.326 29.762 0.049 0.000 1.382 100 H HN 0.505 nan 8.280 nan 0.000 0.523 101 D N 0.572 121.019 120.400 0.078 0.000 2.123 101 D HA -0.087 4.553 4.640 0.000 0.000 0.200 101 D C 2.353 178.742 176.300 0.148 0.000 0.976 101 D CA 0.325 54.367 54.000 0.069 0.000 0.831 101 D CB 0.206 41.093 40.800 0.144 0.000 0.974 101 D HN 0.200 nan 8.370 nan 0.000 0.469 102 I N 1.388 122.040 120.570 0.138 0.000 2.118 102 I HA -0.213 3.957 4.170 0.000 0.000 0.241 102 I C 2.700 178.878 176.117 0.102 0.000 1.070 102 I CA 0.863 62.265 61.300 0.171 0.000 1.327 102 I CB -1.377 36.668 38.000 0.076 0.000 1.034 102 I HN -0.094 nan 8.210 nan 0.000 0.405 103 V N 1.688 121.543 119.914 -0.098 0.000 2.332 103 V HA -0.263 3.857 4.120 0.000 0.000 0.248 103 V C 2.306 178.382 176.094 -0.030 0.000 1.055 103 V CA 1.808 64.006 62.300 -0.170 0.000 1.038 103 V CB -0.880 30.644 31.823 -0.499 0.000 0.651 103 V HN 0.439 nan 8.190 nan 0.000 0.450 104 N N -1.101 117.592 118.700 -0.011 0.000 2.244 104 N HA -0.172 4.568 4.740 0.000 0.000 0.183 104 N C 1.601 177.186 175.510 0.124 0.000 1.016 104 N CA 1.455 54.504 53.050 -0.001 0.000 0.866 104 N CB -0.339 38.093 38.487 -0.091 0.000 0.980 104 N HN 0.630 nan 8.380 nan 0.000 0.430 105 W N 1.671 123.067 121.300 0.161 0.000 2.381 105 W HA -0.043 4.617 4.660 -0.000 0.000 0.301 105 W C 2.545 179.221 176.519 0.261 0.000 1.205 105 W CA 1.159 58.631 57.345 0.212 0.000 1.285 105 W CB -0.258 29.257 29.460 0.093 0.000 1.133 105 W HN 0.038 nan 8.180 nan 0.000 0.521 106 A N 0.018 123.051 122.820 0.355 0.000 1.908 106 A HA -0.200 4.120 4.320 0.000 0.000 0.218 106 A C 1.874 179.518 177.584 0.101 0.000 1.181 106 A CA 1.387 53.531 52.037 0.178 0.000 0.627 106 A CB -1.051 17.972 19.000 0.039 0.000 0.818 106 A HN 0.315 nan 8.150 nan 0.000 0.445 107 L N -1.114 120.153 121.223 0.073 0.000 2.456 107 L HA -0.130 4.210 4.340 0.000 0.000 0.224 107 L C 1.935 178.762 176.870 -0.072 0.000 1.148 107 L CA 0.688 55.510 54.840 -0.031 0.000 0.825 107 L CB -0.454 41.557 42.059 -0.081 0.000 0.937 107 L HN 0.504 nan 8.230 nan 0.000 0.450 108 H N -0.555 118.570 119.070 0.091 0.000 2.539 108 H HA 0.116 4.672 4.556 -0.000 0.000 0.269 108 H C 1.482 176.793 175.328 -0.027 0.000 0.980 108 H CA 0.868 56.987 56.048 0.117 0.000 1.152 108 H CB 0.783 30.737 29.762 0.321 0.000 1.407 108 H HN 0.424 nan 8.280 nan 0.000 0.564 109 G N 0.362 109.168 108.800 0.009 0.000 2.148 109 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 109 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 109 G C -0.678 174.049 174.900 -0.290 0.000 0.993 109 G CA -0.440 44.541 45.100 -0.199 0.000 0.661 109 G HN 0.281 nan 8.290 nan 0.000 0.518 110 Y N 0.482 120.868 120.300 0.144 0.000 2.393 110 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 110 Y C 0.609 176.565 175.900 0.093 0.000 0.988 110 Y CA -0.547 57.633 58.100 0.133 0.000 1.078 110 Y CB 1.979 40.532 38.460 0.154 0.000 1.203 110 Y HN 0.432 nan 8.280 nan 0.000 0.453 111 A N 2.803 125.783 122.820 0.266 0.000 2.395 111 A HA 0.519 4.839 4.320 0.000 0.000 0.286 111 A C -0.206 177.561 177.584 0.306 0.000 1.193 111 A CA -0.126 52.040 52.037 0.216 0.000 0.852 111 A CB -0.507 18.694 19.000 0.336 0.000 1.118 111 A HN 0.702 nan 8.150 nan 0.000 0.524 112 T N 2.489 117.193 114.554 0.250 0.000 2.829 112 T HA 0.566 4.916 4.350 0.000 0.000 0.280 112 T C -1.049 173.935 174.700 0.474 0.000 0.999 112 T CA -0.142 62.126 62.100 0.279 0.000 0.983 112 T CB 0.958 69.942 68.868 0.194 0.000 0.968 112 T HN 0.489 nan 8.240 nan 0.000 0.446 113 F N 2.075 122.158 119.950 0.222 0.000 2.507 113 F HA 0.641 5.168 4.527 -0.000 0.000 0.328 113 F C 0.090 175.913 175.800 0.038 0.000 1.136 113 F CA -1.186 56.949 58.000 0.226 0.000 0.930 113 F CB 1.248 40.341 39.000 0.155 0.000 1.166 113 F HN 0.654 nan 8.300 nan 0.000 0.436 114 G N 7.640 116.156 108.800 -0.473 0.000 2.696 114 G HA2 0.317 4.277 3.960 0.000 0.000 0.329 114 G HA3 0.317 4.277 3.960 0.000 0.000 0.329 114 G C -0.313 174.080 174.900 -0.844 0.000 0.973 114 G CA -0.684 44.120 45.100 -0.494 0.000 1.257 114 G HN 0.778 nan 8.290 nan 0.000 0.456 115 M N 3.114 122.110 119.600 -1.007 0.000 2.239 115 M HA 0.275 4.755 4.480 0.000 0.000 0.348 115 M C -0.628 175.591 176.300 -0.136 0.000 1.239 115 M CA 0.077 55.002 55.300 -0.626 0.000 1.114 115 M CB 0.426 32.949 32.600 -0.129 0.000 1.641 115 M HN 0.184 nan 8.290 nan 0.000 0.453 116 L N 5.927 127.131 121.223 -0.033 0.000 2.275 116 L HA 0.375 4.715 4.340 0.000 0.000 0.288 116 L C -0.520 176.417 176.870 0.111 0.000 1.046 116 L CA -1.051 53.870 54.840 0.136 0.000 0.805 116 L CB 1.378 43.456 42.059 0.032 0.000 1.193 116 L HN 0.459 nan 8.230 nan 0.000 0.426 117 V N 4.085 124.097 119.914 0.163 0.000 2.521 117 V HA 0.084 4.204 4.120 0.000 0.000 0.286 117 V C 0.802 176.858 176.094 -0.063 0.000 1.034 117 V CA -0.558 61.730 62.300 -0.021 0.000 1.045 117 V CB 0.265 32.002 31.823 -0.142 0.000 0.974 117 V HN 0.730 nan 8.190 nan 0.000 0.480 118 R N 4.253 124.700 120.500 -0.090 0.000 2.870 118 R HA -0.085 4.255 4.340 0.000 0.000 0.283 118 R C 1.496 177.779 176.300 -0.029 0.000 0.805 118 R CA 0.918 56.984 56.100 -0.056 0.000 1.110 118 R CB -0.721 29.524 30.300 -0.090 0.000 0.900 118 R HN 1.241 nan 8.270 nan 0.000 0.406 119 G N 1.965 110.777 108.800 0.019 0.000 2.196 119 G HA2 -0.375 3.585 3.960 0.000 0.000 0.268 119 G HA3 -0.375 3.585 3.960 0.000 0.000 0.268 119 G C 0.665 175.580 174.900 0.025 0.000 0.975 119 G CA 0.956 46.122 45.100 0.110 0.000 0.648 119 G HN 0.660 nan 8.290 nan 0.000 0.538 120 Q N -1.006 118.637 119.800 -0.262 0.000 2.093 120 Q HA 0.374 4.714 4.340 0.000 0.000 0.234 120 Q C 2.767 178.655 176.000 -0.186 0.000 0.988 120 Q CA 0.432 55.992 55.803 -0.405 0.000 0.855 120 Q CB -0.377 28.003 28.738 -0.595 0.000 1.026 120 Q HN 0.387 nan 8.270 nan 0.000 0.506 121 G N -0.360 108.331 108.800 -0.183 0.000 2.484 121 G HA2 0.265 4.225 3.960 0.000 0.000 0.218 121 G HA3 0.265 4.225 3.960 0.000 0.000 0.218 121 G C 0.410 175.242 174.900 -0.112 0.000 1.130 121 G CA 0.776 45.724 45.100 -0.254 0.000 0.784 121 G HN 0.512 nan 8.290 nan 0.000 0.543 122 G N -2.125 106.641 108.800 -0.056 0.000 2.336 122 G HA2 0.496 4.457 3.960 0.000 0.000 0.286 122 G HA3 0.496 4.457 3.960 0.000 0.000 0.286 122 G C -0.553 174.327 174.900 -0.032 0.000 1.269 122 G CA 0.286 45.357 45.100 -0.047 0.000 0.873 122 G HN 1.036 nan 8.290 nan 0.000 0.494 123 S N -1.268 114.405 115.700 -0.044 0.000 3.423 123 S HA -0.093 4.377 4.470 0.000 0.000 0.847 123 S C -0.099 174.486 174.600 -0.025 0.000 1.172 123 S CA 0.853 59.024 58.200 -0.049 0.000 0.998 123 S CB -0.321 62.847 63.200 -0.053 0.000 0.656 123 S HN 1.205 nan 8.310 nan 0.000 0.293 124 E N 0.557 120.739 120.200 -0.030 0.000 2.277 124 E HA 0.466 4.816 4.350 0.000 0.000 0.274 124 E C -0.976 175.628 176.600 0.007 0.000 1.022 124 E CA -0.567 55.830 56.400 -0.005 0.000 0.853 124 E CB 0.954 30.647 29.700 -0.011 0.000 1.086 124 E HN 0.478 nan 8.360 nan 0.000 0.397 125 D N 2.517 122.938 120.400 0.035 0.000 2.440 125 D HA 0.113 4.753 4.640 0.000 0.000 0.252 125 D C 0.440 176.766 176.300 0.044 0.000 1.180 125 D CA -0.399 53.630 54.000 0.050 0.000 0.894 125 D CB 1.367 42.235 40.800 0.113 0.000 1.111 125 D HN 0.484 nan 8.370 nan 0.000 0.544 126 T N -0.459 114.106 114.554 0.019 0.000 3.043 126 T HA 0.006 4.356 4.350 0.000 0.000 0.263 126 T C 1.009 175.713 174.700 0.006 0.000 1.094 126 T CA 0.102 62.206 62.100 0.006 0.000 1.127 126 T CB -0.351 68.508 68.868 -0.014 0.000 0.905 126 T HN 0.339 nan 8.240 nan 0.000 0.490 127 S N 2.165 117.874 115.700 0.015 0.000 2.575 127 S HA 0.256 4.726 4.470 0.000 0.000 0.295 127 S C 0.340 174.965 174.600 0.042 0.000 1.267 127 S CA -0.899 57.319 58.200 0.030 0.000 1.074 127 S CB -0.055 63.187 63.200 0.069 0.000 0.829 127 S HN 0.276 nan 8.310 nan 0.000 0.497 128 V N 3.534 123.468 119.914 0.033 0.000 3.096 128 V HA 0.172 4.292 4.120 0.000 0.000 0.306 128 V C 0.976 177.098 176.094 0.047 0.000 1.088 128 V CA -0.297 62.025 62.300 0.037 0.000 1.129 128 V CB 1.005 32.846 31.823 0.030 0.000 1.014 128 V HN 1.005 nan 8.190 nan 0.000 0.486 129 T N 5.346 119.932 114.554 0.052 0.000 2.832 129 T HA 0.264 4.614 4.350 0.000 0.000 0.313 129 T C -1.436 173.307 174.700 0.071 0.000 1.035 129 T CA -0.650 61.490 62.100 0.066 0.000 0.950 129 T CB 1.206 70.132 68.868 0.097 0.000 0.984 129 T HN 0.626 nan 8.240 nan 0.000 0.486 130 P HA 0.021 nan 4.420 nan 0.000 0.216 130 P C 0.872 178.218 177.300 0.077 0.000 1.157 130 P CA 0.963 64.103 63.100 0.067 0.000 0.880 130 P CB 0.225 31.965 31.700 0.066 0.000 0.791 131 G N -3.050 105.815 108.800 0.108 0.000 2.570 131 G HA2 0.489 4.449 3.960 0.000 0.000 0.310 131 G HA3 0.489 4.449 3.960 0.000 0.000 0.310 131 G C -0.672 174.322 174.900 0.156 0.000 1.266 131 G CA -0.223 44.944 45.100 0.111 0.000 0.825 131 G HN 0.215 nan 8.290 nan 0.000 0.483 132 G N -1.057 107.816 108.800 0.121 0.000 2.554 132 G HA2 0.574 4.534 3.960 0.000 0.000 0.238 132 G HA3 0.574 4.534 3.960 0.000 0.000 0.238 132 G C -0.138 174.915 174.900 0.256 0.000 1.259 132 G CA 0.955 46.112 45.100 0.094 0.000 0.843 132 G HN 1.622 nan 8.290 nan 0.000 0.582 133 H N -1.990 117.166 119.070 0.144 0.000 2.967 133 H HA 0.682 5.238 4.556 0.000 0.000 0.318 133 H C -0.160 175.246 175.328 0.130 0.000 1.375 133 H CA -0.510 55.669 56.048 0.220 0.000 1.132 133 H CB 0.647 30.427 29.762 0.032 0.000 1.848 133 H HN 0.775 nan 8.280 nan 0.000 0.524 134 A N 1.240 124.228 122.820 0.280 0.000 2.366 134 A HA 0.339 4.659 4.320 0.000 0.000 0.249 134 A C 0.156 177.773 177.584 0.055 0.000 1.084 134 A CA -0.678 51.427 52.037 0.113 0.000 0.794 134 A CB 0.020 19.104 19.000 0.140 0.000 1.034 134 A HN 0.827 nan 8.150 nan 0.000 0.491 135 L N 1.762 122.963 121.223 -0.036 0.000 2.615 135 L HA 0.397 4.737 4.340 0.000 0.000 0.271 135 L C 0.767 177.605 176.870 -0.053 0.000 1.183 135 L CA 1.405 56.196 54.840 -0.082 0.000 0.933 135 L CB -0.614 41.399 42.059 -0.076 0.000 1.199 135 L HN 1.295 nan 8.230 nan 0.000 0.487 136 G N 4.273 112.977 108.800 -0.160 0.000 2.331 136 G HA2 -0.150 3.810 3.960 0.000 0.000 0.402 136 G HA3 -0.150 3.810 3.960 0.000 0.000 0.402 136 G C -0.370 174.319 174.900 -0.352 0.000 1.275 136 G CA -0.194 44.761 45.100 -0.242 0.000 1.003 136 G HN 0.609 nan 8.290 nan 0.000 0.500 137 W N -0.252 121.004 121.300 -0.073 0.000 2.762 137 W HA 0.125 4.785 4.660 0.000 0.000 0.265 137 W C 2.549 178.850 176.519 -0.364 0.000 1.263 137 W CA 0.718 57.758 57.345 -0.509 0.000 1.411 137 W CB -0.354 28.533 29.460 -0.956 0.000 1.065 137 W HN 0.370 nan 8.180 nan 0.000 0.609 138 M N 0.432 120.165 119.600 0.221 0.000 2.255 138 M HA -0.152 4.328 4.480 0.000 0.000 0.259 138 M C 1.528 177.892 176.300 0.107 0.000 1.071 138 M CA 2.082 57.516 55.300 0.223 0.000 1.074 138 M CB -2.125 30.589 32.600 0.190 0.000 1.384 138 M HN -0.012 nan 8.290 nan 0.000 0.415 139 T N -3.722 110.792 114.554 -0.067 0.000 3.182 139 T HA 0.205 4.555 4.350 0.000 0.000 0.277 139 T C 0.367 174.877 174.700 -0.317 0.000 1.013 139 T CA -0.495 61.478 62.100 -0.210 0.000 0.900 139 T CB 0.313 68.943 68.868 -0.396 0.000 1.098 139 T HN 0.215 nan 8.240 nan 0.000 0.543 140 K N 1.685 121.819 120.400 -0.444 0.000 2.383 140 K HA 0.403 4.723 4.320 0.000 0.000 0.286 140 K C 1.215 177.711 176.600 -0.173 0.000 1.051 140 K CA 0.709 56.654 56.287 -0.570 0.000 0.974 140 K CB -0.347 31.829 32.500 -0.540 0.000 0.968 140 K HN 0.440 nan 8.250 nan 0.000 0.475 141 G N 4.672 113.421 108.800 -0.085 0.000 2.249 141 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 141 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 141 G C 0.484 175.450 174.900 0.109 0.000 1.036 141 G CA 0.419 45.540 45.100 0.035 0.000 0.824 141 G HN 0.819 nan 8.290 nan 0.000 0.504 142 I N -0.569 120.015 120.570 0.024 0.000 2.916 142 I HA 0.053 4.223 4.170 0.000 0.000 0.267 142 I C 2.153 178.188 176.117 -0.136 0.000 1.263 142 I CA 0.656 61.889 61.300 -0.112 0.000 1.471 142 I CB 0.035 37.807 38.000 -0.380 0.000 1.089 142 I HN 0.362 nan 8.210 nan 0.000 0.468 143 L N -0.302 120.901 121.223 -0.032 0.000 2.627 143 L HA 0.076 4.416 4.340 0.000 0.000 0.233 143 L C 0.550 177.423 176.870 0.006 0.000 1.144 143 L CA 0.149 54.999 54.840 0.016 0.000 0.892 143 L CB -0.352 41.753 42.059 0.076 0.000 1.039 143 L HN 0.155 nan 8.230 nan 0.000 0.442 144 S N -0.602 115.094 115.700 -0.007 0.000 2.563 144 S HA 0.180 4.650 4.470 0.000 0.000 0.279 144 S C 0.649 175.233 174.600 -0.027 0.000 1.155 144 S CA -0.879 57.308 58.200 -0.023 0.000 0.928 144 S CB 1.297 64.499 63.200 0.003 0.000 1.107 144 S HN 0.337 nan 8.310 nan 0.000 0.462 145 K N 2.483 122.782 120.400 -0.168 0.000 2.209 145 K HA -0.085 4.235 4.320 0.000 0.000 0.204 145 K C 0.497 177.087 176.600 -0.017 0.000 1.048 145 K CA 1.623 57.742 56.287 -0.279 0.000 0.940 145 K CB -0.219 31.518 32.500 -1.272 0.000 0.729 145 K HN 0.502 nan 8.250 nan 0.000 0.451 146 D N 1.332 121.746 120.400 0.023 0.000 2.183 146 D HA -0.088 4.552 4.640 0.000 0.000 0.203 146 D C 1.803 178.219 176.300 0.193 0.000 0.969 146 D CA 1.917 56.022 54.000 0.174 0.000 0.842 146 D CB 0.110 40.977 40.800 0.111 0.000 0.957 146 D HN 0.561 nan 8.370 nan 0.000 0.484 147 T N -2.505 112.135 114.554 0.144 0.000 3.060 147 T HA -0.037 4.313 4.350 0.000 0.000 0.249 147 T C 0.804 175.586 174.700 0.138 0.000 1.079 147 T CA -0.497 61.683 62.100 0.134 0.000 1.013 147 T CB -0.371 68.552 68.868 0.091 0.000 0.975 147 T HN -0.090 nan 8.240 nan 0.000 0.518 148 Y N 2.285 122.574 120.300 -0.017 0.000 2.712 148 Y HA 0.151 4.701 4.550 -0.000 0.000 0.333 148 Y C 1.377 177.189 175.900 -0.147 0.000 1.225 148 Y CA -1.860 56.154 58.100 -0.144 0.000 1.499 148 Y CB 0.163 38.411 38.460 -0.355 0.000 1.288 148 Y HN 0.202 nan 8.280 nan 0.000 0.575 149 Y N 4.921 124.670 120.300 -0.917 0.000 2.069 149 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 149 Y C 1.413 176.848 175.900 -0.775 0.000 1.175 149 Y CA 2.354 59.977 58.100 -0.794 0.000 1.134 149 Y CB -0.697 37.251 38.460 -0.854 0.000 0.965 149 Y HN 0.752 nan 8.280 nan 0.000 0.498 150 Y N 0.277 119.931 120.300 -1.076 0.000 2.616 150 Y HA -0.061 4.489 4.550 0.000 0.000 0.296 150 Y C 2.603 178.232 175.900 -0.451 0.000 1.154 150 Y CA 1.107 58.759 58.100 -0.745 0.000 1.325 150 Y CB -0.465 37.617 38.460 -0.631 0.000 1.007 150 Y HN 0.142 nan 8.280 nan 0.000 0.542 151 R N -0.006 120.415 120.500 -0.132 0.000 2.062 151 R HA -0.125 4.215 4.340 0.000 0.000 0.231 151 R C 2.522 178.813 176.300 -0.014 0.000 1.136 151 R CA 1.520 57.764 56.100 0.240 0.000 0.948 151 R CB -0.805 29.619 30.300 0.208 0.000 0.845 151 R HN 0.411 nan 8.270 nan 0.000 0.430 152 G N 0.117 108.856 108.800 -0.101 0.000 2.418 152 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 152 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 152 G C 1.441 176.344 174.900 0.006 0.000 1.158 152 G CA 0.929 46.042 45.100 0.021 0.000 0.771 152 G HN 0.240 nan 8.290 nan 0.000 0.545 153 V N 0.009 119.850 119.914 -0.122 0.000 2.295 153 V HA -0.203 3.917 4.120 0.000 0.000 0.246 153 V C 2.452 178.682 176.094 0.227 0.000 1.049 153 V CA 1.472 63.757 62.300 -0.025 0.000 1.024 153 V CB -0.752 30.988 31.823 -0.138 0.000 0.648 153 V HN 0.352 nan 8.190 nan 0.000 0.447 154 Y N 0.248 120.603 120.300 0.092 0.000 2.128 154 Y HA -0.187 4.364 4.550 0.000 0.000 0.284 154 Y C 2.352 178.272 175.900 0.032 0.000 1.154 154 Y CA 1.055 59.198 58.100 0.072 0.000 1.149 154 Y CB -0.950 37.633 38.460 0.206 0.000 0.976 154 Y HN 0.158 nan 8.280 nan 0.000 0.505 155 L N -0.529 120.836 121.223 0.235 0.000 2.083 155 L HA -0.233 4.107 4.340 0.000 0.000 0.209 155 L C 2.031 178.993 176.870 0.153 0.000 1.083 155 L CA 1.436 56.354 54.840 0.131 0.000 0.752 155 L CB -0.623 41.453 42.059 0.027 0.000 0.899 155 L HN 0.138 nan 8.230 nan 0.000 0.433 156 D N 0.514 121.027 120.400 0.188 0.000 2.123 156 D HA -0.182 4.458 4.640 0.000 0.000 0.196 156 D C 2.246 178.727 176.300 0.303 0.000 0.992 156 D CA 1.566 55.730 54.000 0.274 0.000 0.833 156 D CB -0.070 40.861 40.800 0.218 0.000 0.954 156 D HN 0.334 nan 8.370 nan 0.000 0.455 157 A N 0.690 123.638 122.820 0.213 0.000 1.902 157 A HA -0.137 4.183 4.320 0.000 0.000 0.217 157 A C 2.564 180.246 177.584 0.164 0.000 1.181 157 A CA 1.232 53.409 52.037 0.234 0.000 0.623 157 A CB -0.713 18.209 19.000 -0.131 0.000 0.818 157 A HN 0.151 nan 8.150 nan 0.000 0.443 158 V N 0.064 120.018 119.914 0.066 0.000 2.270 158 V HA -0.228 3.892 4.120 0.000 0.000 0.245 158 V C 2.674 178.757 176.094 -0.019 0.000 1.043 158 V CA 2.321 64.627 62.300 0.010 0.000 1.014 158 V CB -0.785 31.032 31.823 -0.010 0.000 0.645 158 V HN 0.645 nan 8.190 nan 0.000 0.447 159 R N 1.259 121.760 120.500 0.001 0.000 2.117 159 R HA -0.153 4.187 4.340 0.000 0.000 0.243 159 R C 2.106 178.189 176.300 -0.361 0.000 1.143 159 R CA 2.030 58.062 56.100 -0.113 0.000 0.968 159 R CB -1.145 29.178 30.300 0.039 0.000 0.863 159 R HN 0.458 nan 8.270 nan 0.000 0.444 160 A N 0.434 123.116 122.820 -0.231 0.000 1.908 160 A HA -0.143 4.177 4.320 0.000 0.000 0.218 160 A C 2.334 179.746 177.584 -0.287 0.000 1.181 160 A CA 1.739 53.598 52.037 -0.297 0.000 0.627 160 A CB -0.670 18.489 19.000 0.264 0.000 0.818 160 A HN 0.378 nan 8.150 nan 0.000 0.445 161 L N -0.740 120.400 121.223 -0.138 0.000 2.093 161 L HA -0.201 4.139 4.340 0.000 0.000 0.208 161 L C 2.623 179.350 176.870 -0.239 0.000 1.085 161 L CA 1.568 56.321 54.840 -0.145 0.000 0.755 161 L CB -0.601 41.421 42.059 -0.062 0.000 0.904 161 L HN 0.491 nan 8.230 nan 0.000 0.435 162 E N -0.345 119.704 120.200 -0.251 0.000 2.051 162 E HA -0.199 4.151 4.350 0.000 0.000 0.192 162 E C 2.259 178.626 176.600 -0.389 0.000 0.991 162 E CA 1.457 57.699 56.400 -0.264 0.000 0.799 162 E CB -0.186 29.383 29.700 -0.217 0.000 0.748 162 E HN 0.288 nan 8.360 nan 0.000 0.449 163 V N 1.836 121.423 119.914 -0.545 0.000 2.261 163 V HA -0.251 3.869 4.120 0.000 0.000 0.246 163 V C 2.326 177.758 176.094 -1.104 0.000 1.047 163 V CA 1.261 63.104 62.300 -0.762 0.000 1.015 163 V CB -0.415 30.868 31.823 -0.901 0.000 0.642 163 V HN 0.251 nan 8.190 nan 0.000 0.446 164 I N 0.101 120.121 120.570 -0.916 0.000 2.127 164 I HA -0.315 3.855 4.170 0.000 0.000 0.241 164 I C 2.610 178.378 176.117 -0.581 0.000 1.075 164 I CA 1.947 62.737 61.300 -0.849 0.000 1.334 164 I CB -1.391 36.387 38.000 -0.371 0.000 1.040 164 I HN 0.481 nan 8.210 nan 0.000 0.405 165 Q N 0.928 120.501 119.800 -0.380 0.000 2.152 165 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 165 Q C 2.209 178.073 176.000 -0.227 0.000 0.985 165 Q CA 2.752 58.410 55.803 -0.242 0.000 0.863 165 Q CB -0.038 28.580 28.738 -0.201 0.000 0.904 165 Q HN 0.615 nan 8.270 nan 0.000 0.422 166 S N -0.650 114.859 115.700 -0.318 0.000 2.547 166 S HA -0.024 4.446 4.470 0.000 0.000 0.235 166 S C 0.292 174.869 174.600 -0.038 0.000 0.980 166 S CA -0.252 57.828 58.200 -0.200 0.000 0.941 166 S CB -0.209 62.855 63.200 -0.226 0.000 0.763 166 S HN 0.195 nan 8.310 nan 0.000 0.532 167 F N 3.427 123.304 119.950 -0.121 0.000 2.484 167 F HA 0.344 4.871 4.527 -0.000 0.000 0.360 167 F C -0.859 174.910 175.800 -0.051 0.000 1.101 167 F CA -2.972 54.974 58.000 -0.091 0.000 1.251 167 F CB 0.219 39.166 39.000 -0.088 0.000 1.132 167 F HN 0.022 nan 8.300 nan 0.000 0.570 168 P HA -0.194 nan 4.420 nan 0.000 0.216 168 P C 0.847 178.181 177.300 0.057 0.000 1.153 168 P CA 1.582 64.722 63.100 0.066 0.000 0.848 168 P CB 0.027 31.745 31.700 0.030 0.000 0.787 169 E N 0.513 120.763 120.200 0.083 0.000 2.485 169 E HA 0.044 4.394 4.350 0.000 0.000 0.194 169 E C -0.055 176.622 176.600 0.130 0.000 1.098 169 E CA 0.018 56.465 56.400 0.078 0.000 0.878 169 E CB -0.628 29.151 29.700 0.130 0.000 0.939 169 E HN 0.089 nan 8.360 nan 0.000 0.503 170 V N 2.108 122.106 119.914 0.140 0.000 2.409 170 V HA 0.105 4.225 4.120 0.000 0.000 0.291 170 V C -0.462 175.651 176.094 0.032 0.000 1.020 170 V CA -1.038 61.344 62.300 0.136 0.000 0.848 170 V CB 1.658 33.591 31.823 0.183 0.000 0.990 170 V HN 0.035 nan 8.190 nan 0.000 0.430 171 D N 4.445 124.858 120.400 0.022 0.000 2.374 171 D HA 0.049 4.689 4.640 0.000 0.000 0.240 171 D C 1.476 177.711 176.300 -0.109 0.000 1.229 171 D CA -0.257 53.721 54.000 -0.037 0.000 0.895 171 D CB 1.085 41.899 40.800 0.022 0.000 1.046 171 D HN 0.710 nan 8.370 nan 0.000 0.498 172 E N 3.729 123.769 120.200 -0.268 0.000 2.396 172 E HA -0.239 4.111 4.350 0.000 0.000 0.200 172 E C 0.318 176.723 176.600 -0.326 0.000 1.023 172 E CA 1.130 57.339 56.400 -0.319 0.000 0.857 172 E CB -0.354 29.122 29.700 -0.373 0.000 0.775 172 E HN 0.632 nan 8.360 nan 0.000 0.525 173 H N 0.708 119.784 119.070 0.010 0.000 2.539 173 H HA 0.302 4.858 4.556 0.000 0.000 0.269 173 H C 0.369 175.710 175.328 0.022 0.000 0.980 173 H CA 0.121 56.175 56.048 0.009 0.000 1.152 173 H CB 0.397 30.163 29.762 0.006 0.000 1.407 173 H HN 0.113 nan 8.280 nan 0.000 0.564 174 R N 0.886 121.438 120.500 0.085 0.000 2.782 174 R HA 0.384 4.724 4.340 0.000 0.000 0.293 174 R C -0.723 175.627 176.300 0.083 0.000 1.333 174 R CA -0.103 56.055 56.100 0.096 0.000 1.479 174 R CB 0.846 31.215 30.300 0.115 0.000 1.306 174 R HN 0.034 nan 8.270 nan 0.000 0.654 175 I N 0.377 120.974 120.570 0.045 0.000 2.406 175 I HA 0.475 4.645 4.170 0.000 0.000 0.290 175 I C 0.506 176.626 176.117 0.005 0.000 0.999 175 I CA -0.779 60.536 61.300 0.025 0.000 1.124 175 I CB 2.139 40.134 38.000 -0.008 0.000 1.289 175 I HN 0.259 nan 8.210 nan 0.000 0.441 176 G N 4.676 113.460 108.800 -0.026 0.000 2.537 176 G HA2 0.719 4.679 3.960 0.000 0.000 0.308 176 G HA3 0.719 4.679 3.960 0.000 0.000 0.308 176 G C -1.028 173.821 174.900 -0.084 0.000 1.237 176 G CA -0.564 44.504 45.100 -0.053 0.000 0.968 176 G HN 0.477 nan 8.290 nan 0.000 0.481 177 V N -0.910 118.979 119.914 -0.042 0.000 2.540 177 V HA 0.848 4.968 4.120 0.000 0.000 0.302 177 V C -0.159 175.923 176.094 -0.021 0.000 1.035 177 V CA -0.968 61.331 62.300 -0.001 0.000 0.873 177 V CB 0.801 32.719 31.823 0.159 0.000 0.992 177 V HN 0.967 nan 8.190 nan 0.000 0.428 178 I N 1.216 121.740 120.570 -0.078 0.000 2.969 178 I HA 1.123 5.293 4.170 0.000 0.000 0.307 178 I C 0.003 176.143 176.117 0.038 0.000 1.149 178 I CA -0.770 60.488 61.300 -0.069 0.000 1.008 178 I CB 2.412 40.268 38.000 -0.240 0.000 1.232 178 I HN 1.132 nan 8.210 nan 0.000 0.435 179 G N 1.375 110.211 108.800 0.060 0.000 2.340 179 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 179 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 179 G C -1.532 173.385 174.900 0.029 0.000 1.498 179 G CA -0.246 44.917 45.100 0.105 0.000 0.847 179 G HN 1.056 nan 8.290 nan 0.000 0.594 180 G N -0.824 107.999 108.800 0.038 0.000 2.495 180 G HA2 0.887 4.847 3.960 0.000 0.000 0.318 180 G HA3 0.887 4.847 3.960 0.000 0.000 0.318 180 G C 0.722 175.683 174.900 0.101 0.000 1.257 180 G CA 1.376 46.417 45.100 -0.098 0.000 0.962 180 G HN 2.394 nan 8.290 nan 0.000 0.483 181 A N 1.030 123.954 122.820 0.174 0.000 5.150 181 A HA -0.382 3.938 4.320 0.000 0.000 0.324 181 A C 2.052 179.815 177.584 0.298 0.000 1.862 181 A CA 2.393 54.665 52.037 0.392 0.000 0.710 181 A CB -1.684 17.602 19.000 0.477 0.000 1.367 181 A HN 1.178 nan 8.150 nan 0.000 0.380 182 Q N -0.193 119.777 119.800 0.285 0.000 2.084 182 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 182 Q C 2.107 178.210 176.000 0.172 0.000 0.978 182 Q CA 2.585 58.577 55.803 0.315 0.000 0.844 182 Q CB -0.729 28.235 28.738 0.378 0.000 0.898 182 Q HN 1.149 nan 8.270 nan 0.000 0.426 183 G N -0.189 108.708 108.800 0.161 0.000 2.418 183 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 183 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 183 G C 1.314 176.272 174.900 0.097 0.000 1.158 183 G CA 0.673 45.867 45.100 0.157 0.000 0.771 183 G HN 0.531 nan 8.290 nan 0.000 0.545 184 G N 0.847 109.685 108.800 0.063 0.000 2.422 184 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 184 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 184 G C 1.964 176.844 174.900 -0.034 0.000 1.140 184 G CA 1.398 46.502 45.100 0.006 0.000 0.775 184 G HN 0.623 nan 8.290 nan 0.000 0.545 185 A N 0.543 123.352 122.820 -0.019 0.000 1.929 185 A HA 0.192 4.512 4.320 0.000 0.000 0.216 185 A C 2.369 179.796 177.584 -0.262 0.000 1.176 185 A CA 0.901 52.890 52.037 -0.080 0.000 0.628 185 A CB -0.293 18.704 19.000 -0.004 0.000 0.816 185 A HN 0.337 nan 8.150 nan 0.000 0.444 186 L N -0.894 120.124 121.223 -0.342 0.000 2.156 186 L HA -0.135 4.205 4.340 0.000 0.000 0.208 186 L C 3.055 179.464 176.870 -0.770 0.000 1.095 186 L CA 0.907 55.311 54.840 -0.728 0.000 0.770 186 L CB -0.611 40.822 42.059 -1.044 0.000 0.914 186 L HN 0.447 nan 8.230 nan 0.000 0.439 187 A N 0.567 123.155 122.820 -0.387 0.000 1.902 187 A HA -0.163 4.157 4.320 0.000 0.000 0.217 187 A C 2.198 179.707 177.584 -0.125 0.000 1.181 187 A CA 1.418 53.410 52.037 -0.076 0.000 0.623 187 A CB -0.516 18.539 19.000 0.091 0.000 0.818 187 A HN 0.326 nan 8.150 nan 0.000 0.443 188 I N -0.443 120.034 120.570 -0.155 0.000 2.233 188 I HA -0.221 3.949 4.170 0.000 0.000 0.243 188 I C 2.979 178.977 176.117 -0.198 0.000 1.093 188 I CA 0.959 62.180 61.300 -0.132 0.000 1.380 188 I CB -0.386 37.553 38.000 -0.102 0.000 1.067 188 I HN 0.350 nan 8.210 nan 0.000 0.413 189 A N 0.876 123.486 122.820 -0.350 0.000 1.933 189 A HA -0.178 4.142 4.320 0.000 0.000 0.218 189 A C 2.529 179.873 177.584 -0.401 0.000 1.175 189 A CA 1.921 53.663 52.037 -0.491 0.000 0.628 189 A CB -0.776 17.577 19.000 -1.078 0.000 0.814 189 A HN 0.440 nan 8.150 nan 0.000 0.444 190 A N -0.254 122.346 122.820 -0.365 0.000 1.898 190 A HA 0.198 4.518 4.320 0.000 0.000 0.216 190 A C 2.463 179.977 177.584 -0.117 0.000 1.181 190 A CA 1.932 53.839 52.037 -0.218 0.000 0.620 190 A CB -0.909 18.009 19.000 -0.136 0.000 0.819 190 A HN 1.057 nan 8.150 nan 0.000 0.442 191 A N -0.419 122.346 122.820 -0.091 0.000 2.015 191 A HA 0.261 4.581 4.320 0.000 0.000 0.219 191 A C 2.371 179.940 177.584 -0.025 0.000 1.163 191 A CA 1.751 53.763 52.037 -0.042 0.000 0.646 191 A CB -0.687 18.298 19.000 -0.025 0.000 0.806 191 A HN 0.944 nan 8.150 nan 0.000 0.448 192 A N -0.546 122.257 122.820 -0.028 0.000 1.970 192 A HA 0.202 4.522 4.320 0.000 0.000 0.216 192 A C 1.866 179.500 177.584 0.084 0.000 1.170 192 A CA 1.061 53.149 52.037 0.086 0.000 0.645 192 A CB -0.318 18.737 19.000 0.093 0.000 0.816 192 A HN 0.433 nan 8.150 nan 0.000 0.447 193 L N -0.909 120.281 121.223 -0.055 0.000 2.592 193 L HA 0.195 4.535 4.340 0.000 0.000 0.227 193 L C 0.787 177.594 176.870 -0.106 0.000 1.127 193 L CA 0.224 55.000 54.840 -0.108 0.000 0.884 193 L CB 0.205 42.138 42.059 -0.209 0.000 1.065 193 L HN 0.335 nan 8.230 nan 0.000 0.457 194 S N -0.447 115.203 115.700 -0.084 0.000 2.556 194 S HA 0.294 4.764 4.470 0.000 0.000 0.271 194 S C -0.676 173.888 174.600 -0.059 0.000 1.135 194 S CA -0.656 57.500 58.200 -0.075 0.000 0.858 194 S CB 1.615 64.776 63.200 -0.064 0.000 1.114 194 S HN 0.283 nan 8.310 nan 0.000 0.468 195 D N 2.611 122.977 120.400 -0.057 0.000 2.402 195 D HA 0.190 4.830 4.640 0.000 0.000 0.216 195 D C 1.312 177.594 176.300 -0.030 0.000 1.128 195 D CA -0.130 53.845 54.000 -0.042 0.000 0.833 195 D CB -0.229 40.544 40.800 -0.046 0.000 0.971 195 D HN 0.511 nan 8.370 nan 0.000 0.503 196 I N 0.703 121.250 120.570 -0.038 0.000 2.233 196 I HA -0.015 4.155 4.170 0.000 0.000 0.243 196 I C -1.123 174.980 176.117 -0.024 0.000 1.093 196 I CA 0.306 61.583 61.300 -0.039 0.000 1.380 196 I CB -1.249 36.714 38.000 -0.061 0.000 1.067 196 I HN -0.019 nan 8.210 nan 0.000 0.413 197 P HA -0.015 nan 4.420 nan 0.000 0.271 197 P C 0.035 177.335 177.300 -0.000 0.000 1.216 197 P CA 0.328 63.425 63.100 -0.005 0.000 0.776 197 P CB 1.263 32.965 31.700 0.003 0.000 0.881 198 K N 2.082 122.485 120.400 0.005 0.000 2.242 198 K HA 0.084 4.404 4.320 0.000 0.000 0.200 198 K C 0.496 177.078 176.600 -0.029 0.000 1.050 198 K CA 0.657 56.944 56.287 -0.000 0.000 0.981 198 K CB 0.293 32.805 32.500 0.020 0.000 0.795 198 K HN 0.458 nan 8.250 nan 0.000 0.477 199 V N -1.429 118.478 119.914 -0.011 0.000 3.007 199 V HA 0.611 4.731 4.120 0.000 0.000 0.311 199 V C -0.903 175.244 176.094 0.088 0.000 1.120 199 V CA -1.082 61.232 62.300 0.025 0.000 0.980 199 V CB 2.001 33.819 31.823 -0.009 0.000 1.033 199 V HN -0.246 nan 8.190 nan 0.000 0.429 200 V N 2.375 122.370 119.914 0.136 0.000 2.588 200 V HA 0.705 4.825 4.120 0.000 0.000 0.304 200 V C -0.599 175.501 176.094 0.010 0.000 1.042 200 V CA -0.481 61.857 62.300 0.063 0.000 0.877 200 V CB 1.930 33.765 31.823 0.021 0.000 0.996 200 V HN 0.833 nan 8.190 nan 0.000 0.425 201 V N 3.382 123.285 119.914 -0.018 0.000 2.483 201 V HA 0.867 4.987 4.120 0.000 0.000 0.297 201 V C -0.009 176.074 176.094 -0.017 0.000 1.027 201 V CA -0.451 61.807 62.300 -0.069 0.000 0.855 201 V CB 1.747 33.534 31.823 -0.061 0.000 0.995 201 V HN 1.023 nan 8.190 nan 0.000 0.424 202 A N 3.225 126.029 122.820 -0.027 0.000 2.375 202 A HA 0.732 5.052 4.320 0.000 0.000 0.291 202 A C -0.956 176.511 177.584 -0.195 0.000 1.160 202 A CA -0.663 51.332 52.037 -0.070 0.000 0.747 202 A CB 0.723 19.686 19.000 -0.061 0.000 1.170 202 A HN 0.793 nan 8.150 nan 0.000 0.458 203 D N 2.465 122.666 120.400 -0.333 0.000 2.343 203 D HA 0.380 5.020 4.640 0.000 0.000 0.255 203 D C -0.105 175.592 176.300 -1.003 0.000 1.187 203 D CA 0.514 54.002 54.000 -0.854 0.000 0.875 203 D CB -0.051 40.104 40.800 -1.076 0.000 1.136 203 D HN 0.576 nan 8.370 nan 0.000 0.469 204 Y N 0.112 120.327 120.300 -0.142 0.000 3.027 204 Y HA -0.206 4.344 4.550 -0.000 0.000 0.213 204 Y C -2.175 173.774 175.900 0.081 0.000 1.196 204 Y CA -1.350 56.738 58.100 -0.021 0.000 0.780 204 Y CB -2.161 36.314 38.460 0.024 0.000 1.183 204 Y HN 0.292 nan 8.280 nan 0.000 0.395 205 P HA -0.052 nan 4.420 nan 0.000 0.265 205 P C -0.044 177.417 177.300 0.268 0.000 1.187 205 P CA 0.427 63.614 63.100 0.146 0.000 0.766 205 P CB 0.962 32.693 31.700 0.052 0.000 0.820 206 Y N 4.292 124.651 120.300 0.098 0.000 2.518 206 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 206 Y C 1.089 176.979 175.900 -0.017 0.000 1.276 206 Y CA -1.006 57.122 58.100 0.046 0.000 1.418 206 Y CB 0.350 38.804 38.460 -0.011 0.000 1.527 206 Y HN 0.285 nan 8.280 nan 0.000 0.549 207 L N 1.921 122.659 121.223 -0.808 0.000 3.597 207 L HA -0.232 4.108 4.340 0.000 0.000 0.440 207 L C -0.453 176.028 176.870 -0.648 0.000 1.277 207 L CA 0.974 55.378 54.840 -0.725 0.000 0.852 207 L CB -2.034 39.849 42.059 -0.293 0.000 1.708 207 L HN 0.480 nan 8.230 nan 0.000 0.885 208 S N 0.366 115.734 115.700 -0.553 0.000 2.571 208 S HA 0.627 5.097 4.470 0.000 0.000 0.284 208 S C 0.385 174.780 174.600 -0.342 0.000 1.128 208 S CA -0.089 57.900 58.200 -0.351 0.000 0.970 208 S CB 1.607 64.754 63.200 -0.088 0.000 1.039 208 S HN 0.485 nan 8.310 nan 0.000 0.485 209 N N 2.917 121.471 118.700 -0.243 0.000 2.727 209 N HA -0.160 4.580 4.740 0.000 0.000 0.251 209 N C 0.085 175.529 175.510 -0.110 0.000 1.040 209 N CA 0.754 53.743 53.050 -0.102 0.000 0.712 209 N CB -1.851 36.642 38.487 0.010 0.000 0.912 209 N HN 0.596 nan 8.380 nan 0.000 0.545 210 F N 0.484 120.453 119.950 0.031 0.000 2.115 210 F HA -0.213 4.314 4.527 0.000 0.000 0.300 210 F C 2.132 178.001 175.800 0.114 0.000 1.092 210 F CA 2.023 60.077 58.000 0.089 0.000 1.245 210 F CB -0.215 38.937 39.000 0.252 0.000 0.995 210 F HN 0.413 nan 8.300 nan 0.000 0.481 211 E N -0.652 119.649 120.200 0.168 0.000 2.204 211 E HA -0.209 4.141 4.350 0.000 0.000 0.195 211 E C 2.278 178.847 176.600 -0.052 0.000 0.990 211 E CA 0.910 57.219 56.400 -0.151 0.000 0.821 211 E CB -0.176 29.308 29.700 -0.361 0.000 0.750 211 E HN 0.383 nan 8.360 nan 0.000 0.477 212 R N 0.535 121.025 120.500 -0.016 0.000 2.090 212 R HA 0.059 4.399 4.340 0.000 0.000 0.219 212 R C 2.300 178.558 176.300 -0.070 0.000 1.100 212 R CA 0.894 56.979 56.100 -0.025 0.000 0.991 212 R CB -0.085 30.228 30.300 0.020 0.000 0.893 212 R HN 0.104 nan 8.270 nan 0.000 0.443 213 A N 1.219 123.938 122.820 -0.169 0.000 1.903 213 A HA -0.195 4.125 4.320 0.000 0.000 0.219 213 A C 2.171 179.622 177.584 -0.222 0.000 1.191 213 A CA 2.151 53.935 52.037 -0.421 0.000 0.638 213 A CB -1.054 17.276 19.000 -1.117 0.000 0.823 213 A HN 0.354 nan 8.150 nan 0.000 0.451 214 V N -2.691 117.216 119.914 -0.012 0.000 2.867 214 V HA -0.133 3.987 4.120 0.000 0.000 0.260 214 V C 1.054 177.217 176.094 0.116 0.000 1.099 214 V CA 2.341 64.726 62.300 0.142 0.000 1.122 214 V CB -0.626 31.404 31.823 0.345 0.000 0.708 214 V HN 0.447 nan 8.190 nan 0.000 0.490 215 D N -0.484 119.950 120.400 0.058 0.000 2.379 215 D HA 0.229 4.869 4.640 0.000 0.000 0.208 215 D C 1.773 178.079 176.300 0.011 0.000 1.065 215 D CA 0.649 54.674 54.000 0.042 0.000 0.848 215 D CB 1.453 42.267 40.800 0.023 0.000 0.949 215 D HN 0.505 nan 8.370 nan 0.000 0.509 216 V N 0.482 120.390 119.914 -0.011 0.000 3.484 216 V HA 0.262 4.382 4.120 0.000 0.000 0.252 216 V C 0.988 177.086 176.094 0.007 0.000 1.282 216 V CA 0.101 62.389 62.300 -0.019 0.000 1.104 216 V CB 0.486 32.277 31.823 -0.053 0.000 0.868 216 V HN 0.080 nan 8.190 nan 0.000 0.457 217 A N 0.241 123.074 122.820 0.022 0.000 2.498 217 A HA 0.363 4.683 4.320 0.000 0.000 0.239 217 A C 0.698 178.330 177.584 0.081 0.000 1.068 217 A CA 0.429 52.519 52.037 0.087 0.000 0.766 217 A CB 0.151 19.266 19.000 0.192 0.000 1.003 217 A HN 0.429 nan 8.150 nan 0.000 0.497 218 L N 0.392 121.658 121.223 0.072 0.000 2.731 218 L HA 0.264 4.604 4.340 0.000 0.000 0.240 218 L C 0.547 177.451 176.870 0.057 0.000 1.120 218 L CA 0.393 55.267 54.840 0.056 0.000 0.913 218 L CB -0.044 42.038 42.059 0.038 0.000 1.213 218 L HN 0.803 nan 8.230 nan 0.000 0.515 219 E N -1.008 119.232 120.200 0.065 0.000 2.458 219 E HA 0.312 4.662 4.350 0.000 0.000 0.278 219 E C -0.923 175.713 176.600 0.060 0.000 1.004 219 E CA -0.945 55.485 56.400 0.050 0.000 0.823 219 E CB 1.339 31.051 29.700 0.020 0.000 1.396 219 E HN -0.113 nan 8.360 nan 0.000 0.463 220 Q N 1.397 121.221 119.800 0.042 0.000 2.524 220 Q HA 0.091 4.431 4.340 0.000 0.000 0.246 220 Q C -1.667 174.288 176.000 -0.075 0.000 1.063 220 Q CA -0.912 54.909 55.803 0.030 0.000 0.945 220 Q CB 0.128 28.900 28.738 0.056 0.000 1.292 220 Q HN 0.375 nan 8.270 nan 0.000 0.518 221 P HA 0.041 nan 4.420 nan 0.000 0.267 221 P C 0.455 177.785 177.300 0.049 0.000 1.289 221 P CA 0.285 63.307 63.100 -0.129 0.000 0.866 221 P CB 0.235 31.621 31.700 -0.524 0.000 1.309 222 Y N 1.241 121.647 120.300 0.177 0.000 2.165 222 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 222 Y C 2.350 178.328 175.900 0.131 0.000 1.155 222 Y CA 1.241 59.476 58.100 0.224 0.000 1.164 222 Y CB -1.355 37.243 38.460 0.230 0.000 0.978 222 Y HN -0.145 nan 8.280 nan 0.000 0.513 223 L N -0.103 121.278 121.223 0.263 0.000 2.551 223 L HA -0.208 4.132 4.340 0.000 0.000 0.230 223 L C 1.963 178.897 176.870 0.106 0.000 1.163 223 L CA 0.983 55.920 54.840 0.163 0.000 0.826 223 L CB -0.513 41.622 42.059 0.127 0.000 0.943 223 L HN 0.329 nan 8.230 nan 0.000 0.452 224 E N 0.492 120.754 120.200 0.104 0.000 2.150 224 E HA -0.187 4.163 4.350 0.000 0.000 0.193 224 E C 2.245 178.847 176.600 0.003 0.000 0.985 224 E CA 0.962 57.402 56.400 0.066 0.000 0.814 224 E CB 0.018 29.768 29.700 0.083 0.000 0.752 224 E HN 0.570 nan 8.360 nan 0.000 0.466 225 I N 1.303 121.849 120.570 -0.040 0.000 2.315 225 I HA -0.240 3.930 4.170 0.000 0.000 0.248 225 I C 1.592 177.455 176.117 -0.423 0.000 1.117 225 I CA 0.857 61.979 61.300 -0.296 0.000 1.404 225 I CB -0.290 37.556 38.000 -0.257 0.000 1.071 225 I HN 0.066 nan 8.210 nan 0.000 0.419 226 N N 0.638 119.280 118.700 -0.097 0.000 2.142 226 N HA -0.128 4.612 4.740 0.000 0.000 0.186 226 N C 1.938 177.469 175.510 0.034 0.000 1.023 226 N CA 1.345 54.419 53.050 0.041 0.000 0.852 226 N CB -0.317 38.244 38.487 0.123 0.000 0.998 226 N HN 0.122 nan 8.380 nan 0.000 0.424 227 S N -0.159 115.556 115.700 0.023 0.000 2.382 227 S HA -0.154 4.316 4.470 0.000 0.000 0.228 227 S C 1.629 176.244 174.600 0.026 0.000 1.027 227 S CA 0.737 58.958 58.200 0.035 0.000 0.991 227 S CB -0.426 62.799 63.200 0.041 0.000 0.823 227 S HN 0.418 nan 8.310 nan 0.000 0.469 228 Y N 1.727 121.939 120.300 -0.147 0.000 2.114 228 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 228 Y C 1.758 177.638 175.900 -0.033 0.000 1.143 228 Y CA 1.351 59.358 58.100 -0.155 0.000 1.135 228 Y CB -0.605 37.661 38.460 -0.324 0.000 0.980 228 Y HN 0.187 nan 8.280 nan 0.000 0.499 229 F N 0.304 120.236 119.950 -0.030 0.000 2.269 229 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 229 F C 2.401 178.140 175.800 -0.101 0.000 1.082 229 F CA 1.283 59.224 58.000 -0.098 0.000 1.360 229 F CB -0.995 38.016 39.000 0.018 0.000 1.041 229 F HN 0.023 nan 8.300 nan 0.000 0.512 230 R N -0.042 120.523 120.500 0.110 0.000 2.092 230 R HA -0.067 4.273 4.340 0.000 0.000 0.231 230 R C 2.162 178.454 176.300 -0.012 0.000 1.119 230 R CA 1.107 57.238 56.100 0.051 0.000 0.970 230 R CB -0.237 30.090 30.300 0.045 0.000 0.864 230 R HN 0.214 nan 8.270 nan 0.000 0.440 231 R N -0.081 120.379 120.500 -0.067 0.000 2.240 231 R HA 0.038 4.378 4.340 0.000 0.000 0.203 231 R C -0.164 176.048 176.300 -0.148 0.000 1.011 231 R CA 0.598 56.637 56.100 -0.103 0.000 1.007 231 R CB 0.145 30.378 30.300 -0.112 0.000 0.911 231 R HN 0.130 nan 8.270 nan 0.000 0.468 232 N N -0.365 118.212 118.700 -0.204 0.000 2.804 232 N HA 0.022 4.762 4.740 0.000 0.000 0.251 232 N C 0.012 175.470 175.510 -0.088 0.000 1.250 232 N CA -0.193 52.742 53.050 -0.193 0.000 0.820 232 N CB 1.716 39.971 38.487 -0.386 0.000 1.156 232 N HN -0.026 nan 8.380 nan 0.000 0.512 233 S N -0.968 114.700 115.700 -0.053 0.000 2.469 233 S HA -0.149 4.321 4.470 0.000 0.000 0.238 233 S C 0.770 175.347 174.600 -0.037 0.000 0.998 233 S CA 0.290 58.471 58.200 -0.032 0.000 0.957 233 S CB -0.105 63.081 63.200 -0.023 0.000 0.764 233 S HN 0.453 nan 8.310 nan 0.000 0.514 234 D N 3.414 123.793 120.400 -0.037 0.000 2.472 234 D HA 0.110 4.750 4.640 0.000 0.000 0.248 234 D C -1.569 174.707 176.300 -0.041 0.000 1.174 234 D CA -1.679 52.304 54.000 -0.028 0.000 0.883 234 D CB 1.185 41.976 40.800 -0.015 0.000 1.149 234 D HN 0.060 nan 8.370 nan 0.000 0.488 235 P HA -0.144 nan 4.420 nan 0.000 0.216 235 P C 1.042 178.314 177.300 -0.047 0.000 1.150 235 P CA 1.428 64.493 63.100 -0.059 0.000 0.837 235 P CB 0.262 31.939 31.700 -0.040 0.000 0.786 236 K N -0.679 119.710 120.400 -0.018 0.000 2.147 236 K HA -0.073 4.247 4.320 0.000 0.000 0.205 236 K C 1.924 178.537 176.600 0.021 0.000 1.049 236 K CA 1.059 57.348 56.287 0.003 0.000 0.936 236 K CB -0.789 31.718 32.500 0.012 0.000 0.722 236 K HN 0.027 nan 8.250 nan 0.000 0.446 237 V N 1.641 121.570 119.914 0.026 0.000 2.332 237 V HA -0.272 3.848 4.120 0.000 0.000 0.248 237 V C 2.272 178.434 176.094 0.113 0.000 1.055 237 V CA 1.857 64.215 62.300 0.096 0.000 1.038 237 V CB -0.387 31.495 31.823 0.099 0.000 0.651 237 V HN 0.382 nan 8.190 nan 0.000 0.450 238 E N -0.223 119.928 120.200 -0.082 0.000 2.051 238 E HA -0.278 4.072 4.350 0.000 0.000 0.192 238 E C 2.312 178.897 176.600 -0.025 0.000 0.991 238 E CA 1.541 57.723 56.400 -0.362 0.000 0.799 238 E CB -0.069 29.244 29.700 -0.644 0.000 0.748 238 E HN 0.695 nan 8.360 nan 0.000 0.449 239 E N 0.259 120.474 120.200 0.024 0.000 2.051 239 E HA -0.260 4.090 4.350 0.000 0.000 0.192 239 E C 2.003 178.667 176.600 0.108 0.000 0.991 239 E CA 1.366 57.821 56.400 0.090 0.000 0.799 239 E CB 0.057 29.781 29.700 0.041 0.000 0.748 239 E HN -0.083 nan 8.360 nan 0.000 0.449 240 K N 0.571 121.019 120.400 0.079 0.000 2.057 240 K HA -0.049 4.271 4.320 0.000 0.000 0.206 240 K C 1.729 178.364 176.600 0.058 0.000 1.050 240 K CA 1.396 57.726 56.287 0.071 0.000 0.935 240 K CB -0.470 32.069 32.500 0.066 0.000 0.715 240 K HN 0.167 nan 8.250 nan 0.000 0.439 241 A N -0.166 122.692 122.820 0.064 0.000 1.883 241 A HA -0.109 4.211 4.320 0.000 0.000 0.217 241 A C 2.186 179.691 177.584 -0.132 0.000 1.186 241 A CA 1.612 53.621 52.037 -0.048 0.000 0.624 241 A CB -0.977 18.070 19.000 0.078 0.000 0.822 241 A HN 0.391 nan 8.150 nan 0.000 0.444 242 F N -0.275 119.715 119.950 0.067 0.000 2.293 242 F HA -0.095 4.432 4.527 0.000 0.000 0.300 242 F C 2.376 178.159 175.800 -0.028 0.000 1.086 242 F CA 1.301 59.309 58.000 0.014 0.000 1.375 242 F CB 0.032 39.061 39.000 0.047 0.000 1.045 242 F HN 0.411 nan 8.300 nan 0.000 0.516 243 E N 0.120 120.412 120.200 0.152 0.000 2.047 243 E HA -0.181 4.169 4.350 0.000 0.000 0.191 243 E C 1.973 178.636 176.600 0.105 0.000 0.987 243 E CA 1.816 58.269 56.400 0.087 0.000 0.799 243 E CB -0.081 29.676 29.700 0.094 0.000 0.752 243 E HN 0.227 nan 8.360 nan 0.000 0.449 244 T N 1.690 116.287 114.554 0.073 0.000 2.684 244 T HA -0.144 4.206 4.350 0.000 0.000 0.267 244 T C 1.905 176.658 174.700 0.089 0.000 1.036 244 T CA 1.283 63.425 62.100 0.070 0.000 1.148 244 T CB -0.232 68.538 68.868 -0.164 0.000 0.863 244 T HN 0.165 nan 8.240 nan 0.000 0.436 245 L N 1.668 122.806 121.223 -0.142 0.000 2.127 245 L HA -0.138 4.202 4.340 0.000 0.000 0.211 245 L C 2.921 179.899 176.870 0.179 0.000 1.089 245 L CA 1.423 56.135 54.840 -0.214 0.000 0.757 245 L CB -0.868 40.818 42.059 -0.621 0.000 0.899 245 L HN 0.410 nan 8.230 nan 0.000 0.434 246 S N -0.666 115.102 115.700 0.114 0.000 2.402 246 S HA -0.254 4.216 4.470 0.000 0.000 0.233 246 S C 1.835 176.482 174.600 0.079 0.000 1.030 246 S CA 1.175 59.404 58.200 0.047 0.000 1.003 246 S CB -0.845 62.258 63.200 -0.161 0.000 0.813 246 S HN 0.440 nan 8.310 nan 0.000 0.477 247 Y N 0.532 120.882 120.300 0.084 0.000 2.574 247 Y HA 0.202 4.752 4.550 0.000 0.000 0.294 247 Y C 1.191 177.042 175.900 -0.082 0.000 1.142 247 Y CA 0.477 58.504 58.100 -0.122 0.000 1.314 247 Y CB -0.369 37.508 38.460 -0.972 0.000 0.991 247 Y HN 0.349 nan 8.280 nan 0.000 0.555 248 F N -1.862 118.402 119.950 0.523 0.000 2.706 248 F HA 0.160 4.687 4.527 0.000 0.000 0.313 248 F C 0.617 176.734 175.800 0.529 0.000 1.096 248 F CA -0.744 57.590 58.000 0.556 0.000 1.219 248 F CB 0.319 39.526 39.000 0.346 0.000 1.051 248 F HN -0.232 nan 8.300 nan 0.000 0.568 249 D N 1.693 122.449 120.400 0.593 0.000 2.389 249 D HA 0.066 4.706 4.640 0.000 0.000 0.247 249 D C 1.386 177.767 176.300 0.135 0.000 1.128 249 D CA 0.293 54.507 54.000 0.356 0.000 0.884 249 D CB 1.210 42.176 40.800 0.278 0.000 1.194 249 D HN 0.169 nan 8.370 nan 0.000 0.441 250 L N 4.287 125.523 121.223 0.021 0.000 2.191 250 L HA -0.167 4.173 4.340 0.000 0.000 0.212 250 L C 2.266 179.057 176.870 -0.131 0.000 1.103 250 L CA 0.749 55.565 54.840 -0.040 0.000 0.769 250 L CB -0.438 41.593 42.059 -0.047 0.000 0.908 250 L HN 0.613 nan 8.230 nan 0.000 0.438 251 I N -3.081 117.375 120.570 -0.191 0.000 2.756 251 I HA -0.152 4.018 4.170 0.000 0.000 0.262 251 I C 1.657 177.405 176.117 -0.615 0.000 1.225 251 I CA 1.220 62.271 61.300 -0.415 0.000 1.472 251 I CB -0.345 37.399 38.000 -0.427 0.000 1.094 251 I HN 0.238 nan 8.210 nan 0.000 0.454 252 N N 0.974 119.403 118.700 -0.452 0.000 2.368 252 N HA 0.207 4.947 4.740 0.000 0.000 0.178 252 N C 1.780 176.897 175.510 -0.654 0.000 1.076 252 N CA 0.637 53.282 53.050 -0.674 0.000 0.889 252 N CB 0.460 38.458 38.487 -0.815 0.000 1.040 252 N HN 0.403 nan 8.380 nan 0.000 0.463 253 L N 0.547 121.579 121.223 -0.317 0.000 2.298 253 L HA 0.212 4.552 4.340 0.000 0.000 0.209 253 L C 2.336 179.078 176.870 -0.215 0.000 1.084 253 L CA 0.310 54.993 54.840 -0.262 0.000 0.816 253 L CB -0.293 41.721 42.059 -0.076 0.000 0.967 253 L HN -0.001 nan 8.230 nan 0.000 0.460 254 A N 0.785 123.502 122.820 -0.171 0.000 1.958 254 A HA -0.237 4.083 4.320 0.000 0.000 0.221 254 A C 2.301 179.846 177.584 -0.065 0.000 1.178 254 A CA 1.992 53.974 52.037 -0.092 0.000 0.642 254 A CB -1.347 17.615 19.000 -0.063 0.000 0.816 254 A HN 0.456 nan 8.150 nan 0.000 0.453 255 G N -2.511 106.208 108.800 -0.136 0.000 2.501 255 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 255 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 255 G C 1.047 176.026 174.900 0.132 0.000 1.114 255 G CA 0.838 45.905 45.100 -0.055 0.000 0.757 255 G HN 0.635 nan 8.290 nan 0.000 0.559 256 W N 0.215 121.500 121.300 -0.025 0.000 3.211 256 W HA 0.380 5.039 4.660 -0.000 0.000 0.292 256 W C 0.283 176.780 176.519 -0.038 0.000 1.268 256 W CA -1.171 56.162 57.345 -0.020 0.000 1.702 256 W CB -0.451 29.004 29.460 -0.008 0.000 1.092 256 W HN -0.184 nan 8.180 nan 0.000 0.643 257 V N 3.231 123.238 119.914 0.156 0.000 2.470 257 V HA 0.063 4.183 4.120 0.000 0.000 0.276 257 V C 0.979 177.100 176.094 0.045 0.000 1.040 257 V CA 0.247 62.588 62.300 0.069 0.000 1.008 257 V CB 0.977 32.814 31.823 0.022 0.000 0.990 257 V HN -0.147 nan 8.190 nan 0.000 0.477 258 K N 2.917 123.336 120.400 0.031 0.000 2.402 258 K HA 0.265 4.585 4.320 0.000 0.000 0.204 258 K C 0.329 176.933 176.600 0.006 0.000 1.056 258 K CA -0.092 56.205 56.287 0.017 0.000 1.069 258 K CB 0.746 33.254 32.500 0.013 0.000 0.888 258 K HN 0.653 nan 8.250 nan 0.000 0.546 259 Q N 0.890 120.693 119.800 0.005 0.000 2.221 259 Q HA 0.297 4.637 4.340 0.000 0.000 0.242 259 Q C -2.547 173.458 176.000 0.007 0.000 0.940 259 Q CA -1.967 53.834 55.803 -0.003 0.000 0.896 259 Q CB 0.337 29.074 28.738 -0.002 0.000 1.226 259 Q HN -0.147 nan 8.270 nan 0.000 0.463 260 P HA 0.048 nan 4.420 nan 0.000 0.267 260 P C -1.069 176.328 177.300 0.163 0.000 1.205 260 P CA 0.169 63.297 63.100 0.047 0.000 0.765 260 P CB 0.734 32.352 31.700 -0.137 0.000 0.828 261 T N 3.816 118.439 114.554 0.115 0.000 2.861 261 T HA 0.537 4.887 4.350 0.000 0.000 0.287 261 T C -0.869 173.751 174.700 -0.134 0.000 1.003 261 T CA -0.415 61.690 62.100 0.008 0.000 0.977 261 T CB 0.886 69.759 68.868 0.010 0.000 0.996 261 T HN 0.119 nan 8.240 nan 0.000 0.448 262 L N 3.785 124.771 121.223 -0.395 0.000 2.333 262 L HA 0.766 5.106 4.340 0.000 0.000 0.280 262 L C -1.061 175.733 176.870 -0.127 0.000 1.004 262 L CA -0.407 54.184 54.840 -0.416 0.000 0.820 262 L CB 1.127 42.588 42.059 -0.997 0.000 1.247 262 L HN 0.706 nan 8.230 nan 0.000 0.416 263 M N 3.763 123.311 119.600 -0.087 0.000 2.644 263 M HA 0.859 5.339 4.480 0.000 0.000 0.304 263 M C -0.884 175.180 176.300 -0.393 0.000 1.215 263 M CA -0.662 54.524 55.300 -0.189 0.000 0.871 263 M CB 2.415 34.908 32.600 -0.178 0.000 1.740 263 M HN 0.718 nan 8.290 nan 0.000 0.464 264 A N 1.896 124.330 122.820 -0.643 0.000 2.435 264 A HA 0.940 5.260 4.320 0.000 0.000 0.304 264 A C -1.811 175.588 177.584 -0.307 0.000 1.064 264 A CA -0.562 51.046 52.037 -0.715 0.000 0.727 264 A CB 1.666 19.671 19.000 -1.658 0.000 1.284 264 A HN 0.730 nan 8.150 nan 0.000 0.415 265 I N 0.708 121.214 120.570 -0.107 0.000 2.610 265 I HA 0.632 4.802 4.170 0.000 0.000 0.289 265 I C 0.100 176.323 176.117 0.176 0.000 1.163 265 I CA -0.090 61.252 61.300 0.069 0.000 1.044 265 I CB 1.959 39.959 38.000 -0.001 0.000 1.251 265 I HN 0.837 nan 8.210 nan 0.000 0.424 266 G N 6.837 115.763 108.800 0.208 0.000 2.325 266 G HA2 0.440 4.400 3.960 0.000 0.000 0.298 266 G HA3 0.440 4.400 3.960 0.000 0.000 0.298 266 G C 0.593 175.588 174.900 0.159 0.000 1.134 266 G CA -0.522 44.713 45.100 0.226 0.000 0.876 266 G HN 0.757 nan 8.290 nan 0.000 0.452 267 L N 2.424 123.724 121.223 0.129 0.000 2.362 267 L HA 0.003 4.343 4.340 0.000 0.000 0.219 267 L C 1.940 178.838 176.870 0.047 0.000 1.134 267 L CA 0.952 55.835 54.840 0.071 0.000 0.807 267 L CB -0.199 41.864 42.059 0.006 0.000 0.927 267 L HN 0.752 nan 8.230 nan 0.000 0.447 268 I N -4.184 116.421 120.570 0.058 0.000 3.856 268 I HA 0.228 4.398 4.170 0.000 0.000 0.333 268 I C 0.178 176.326 176.117 0.051 0.000 1.525 268 I CA -0.495 60.830 61.300 0.041 0.000 1.173 268 I CB -0.136 37.885 38.000 0.034 0.000 1.175 268 I HN -0.090 nan 8.210 nan 0.000 0.424 269 D N 2.763 123.203 120.400 0.066 0.000 2.383 269 D HA 0.073 4.713 4.640 0.000 0.000 0.252 269 D C 0.500 176.831 176.300 0.053 0.000 1.166 269 D CA 0.269 54.307 54.000 0.064 0.000 0.879 269 D CB 1.352 42.201 40.800 0.082 0.000 1.164 269 D HN 0.357 nan 8.370 nan 0.000 0.462 270 K N 3.001 123.420 120.400 0.033 0.000 2.354 270 K HA 0.187 4.507 4.320 0.000 0.000 0.194 270 K C 1.575 178.184 176.600 0.016 0.000 1.045 270 K CA 0.083 56.386 56.287 0.027 0.000 1.026 270 K CB 0.847 33.361 32.500 0.022 0.000 0.866 270 K HN 0.442 nan 8.250 nan 0.000 0.530 271 I N 0.678 121.204 120.570 -0.073 0.000 2.512 271 I HA -0.083 4.087 4.170 0.000 0.000 0.247 271 I C 0.676 176.790 176.117 -0.004 0.000 1.094 271 I CA 0.791 61.974 61.300 -0.194 0.000 1.427 271 I CB 0.316 37.888 38.000 -0.713 0.000 1.149 271 I HN 0.010 nan 8.210 nan 0.000 0.438 272 T N 0.038 114.614 114.554 0.037 0.000 3.253 272 T HA 0.411 4.761 4.350 0.000 0.000 0.391 272 T C -2.572 172.277 174.700 0.248 0.000 1.527 272 T CA -2.063 60.224 62.100 0.312 0.000 1.268 272 T CB 0.364 69.479 68.868 0.411 0.000 1.126 272 T HN -0.178 nan 8.240 nan 0.000 0.620 273 P HA 0.056 nan 4.420 nan 0.000 0.261 273 P C -1.724 175.667 177.300 0.153 0.000 1.173 273 P CA -0.885 62.290 63.100 0.124 0.000 0.760 273 P CB 0.206 31.942 31.700 0.061 0.000 0.783 274 P HA -0.288 nan 4.420 nan 0.000 0.218 274 P C 1.567 179.043 177.300 0.294 0.000 1.154 274 P CA 2.159 65.400 63.100 0.235 0.000 0.872 274 P CB -0.306 31.482 31.700 0.148 0.000 0.790 275 S N -1.321 114.446 115.700 0.112 0.000 2.382 275 S HA -0.183 4.287 4.470 0.000 0.000 0.228 275 S C 1.973 176.747 174.600 0.291 0.000 1.027 275 S CA 2.029 60.285 58.200 0.093 0.000 0.991 275 S CB -2.143 60.922 63.200 -0.224 0.000 0.823 275 S HN 0.326 nan 8.310 nan 0.000 0.469 276 T N -0.122 114.551 114.554 0.198 0.000 2.904 276 T HA 0.068 4.418 4.350 0.000 0.000 0.267 276 T C 1.759 176.584 174.700 0.207 0.000 1.059 276 T CA 1.025 63.233 62.100 0.179 0.000 1.137 276 T CB -0.802 68.108 68.868 0.071 0.000 0.879 276 T HN 0.257 nan 8.240 nan 0.000 0.467 277 V N 0.138 120.197 119.914 0.241 0.000 2.407 277 V HA 0.069 4.189 4.120 0.000 0.000 0.245 277 V C 2.310 178.511 176.094 0.180 0.000 1.041 277 V CA 1.179 63.590 62.300 0.185 0.000 1.040 277 V CB -0.883 31.032 31.823 0.154 0.000 0.671 277 V HN 0.348 nan 8.190 nan 0.000 0.455 278 F N 0.973 121.009 119.950 0.143 0.000 2.171 278 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 278 F C 2.427 178.335 175.800 0.179 0.000 1.090 278 F CA 1.349 59.452 58.000 0.172 0.000 1.293 278 F CB -0.729 38.371 39.000 0.166 0.000 1.013 278 F HN 0.086 nan 8.300 nan 0.000 0.486 279 A N -0.054 122.982 122.820 0.359 0.000 1.908 279 A HA -0.149 4.171 4.320 0.000 0.000 0.218 279 A C 2.418 180.094 177.584 0.153 0.000 1.181 279 A CA 1.958 54.073 52.037 0.132 0.000 0.627 279 A CB -1.319 17.747 19.000 0.110 0.000 0.818 279 A HN 0.322 nan 8.150 nan 0.000 0.445 280 A N -1.601 121.307 122.820 0.146 0.000 1.873 280 A HA -0.075 4.245 4.320 0.000 0.000 0.215 280 A C 2.160 179.804 177.584 0.099 0.000 1.186 280 A CA 1.639 53.738 52.037 0.104 0.000 0.616 280 A CB -0.913 18.125 19.000 0.063 0.000 0.823 280 A HN 0.715 nan 8.150 nan 0.000 0.442 281 Y N 1.658 121.940 120.300 -0.029 0.000 2.128 281 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 281 Y C 1.832 177.697 175.900 -0.058 0.000 1.154 281 Y CA 2.205 60.258 58.100 -0.079 0.000 1.149 281 Y CB -0.275 38.072 38.460 -0.188 0.000 0.976 281 Y HN 0.327 nan 8.280 nan 0.000 0.505 282 N N -0.779 117.889 118.700 -0.053 0.000 2.609 282 N HA -0.137 4.603 4.740 0.000 0.000 0.190 282 N C 0.911 176.223 175.510 -0.329 0.000 1.157 282 N CA 0.932 53.862 53.050 -0.200 0.000 0.918 282 N CB -0.358 38.065 38.487 -0.106 0.000 0.978 282 N HN 0.547 nan 8.380 nan 0.000 0.448 283 H N -0.415 118.553 119.070 -0.170 0.000 2.586 283 H HA 0.261 4.817 4.556 0.000 0.000 0.273 283 H C 0.190 175.415 175.328 -0.171 0.000 0.997 283 H CA -0.156 55.794 56.048 -0.165 0.000 1.177 283 H CB 0.878 30.544 29.762 -0.159 0.000 1.471 283 H HN 0.080 nan 8.280 nan 0.000 0.538 284 L N 1.853 122.995 121.223 -0.135 0.000 2.331 284 L HA 0.146 4.486 4.340 0.000 0.000 0.278 284 L C 0.210 176.988 176.870 -0.153 0.000 1.106 284 L CA 0.159 54.911 54.840 -0.146 0.000 0.824 284 L CB 0.945 42.873 42.059 -0.219 0.000 1.142 284 L HN 0.050 nan 8.230 nan 0.000 0.443 285 E N 2.630 122.782 120.200 -0.080 0.000 2.969 285 E HA 0.319 4.669 4.350 0.000 0.000 0.213 285 E C -0.539 176.038 176.600 -0.038 0.000 1.107 285 E CA -0.182 56.182 56.400 -0.060 0.000 1.007 285 E CB 1.359 31.044 29.700 -0.025 0.000 1.326 285 E HN 0.539 nan 8.360 nan 0.000 0.432 286 T N -0.130 114.392 114.554 -0.053 0.000 2.677 286 T HA 0.051 4.401 4.350 0.000 0.000 0.305 286 T C -1.543 173.147 174.700 -0.016 0.000 1.569 286 T CA -0.843 61.244 62.100 -0.023 0.000 0.984 286 T CB 1.213 70.075 68.868 -0.011 0.000 1.629 286 T HN 0.089 nan 8.240 nan 0.000 0.494 287 D N 2.805 123.214 120.400 0.017 0.000 2.434 287 D HA 0.308 4.948 4.640 0.000 0.000 0.252 287 D C 0.130 176.470 176.300 0.067 0.000 1.185 287 D CA 0.592 54.622 54.000 0.050 0.000 0.886 287 D CB 0.584 41.430 40.800 0.076 0.000 1.148 287 D HN 0.575 nan 8.370 nan 0.000 0.483 288 K N 0.701 121.146 120.400 0.076 0.000 2.533 288 K HA 0.671 4.991 4.320 0.000 0.000 0.272 288 K C -1.573 175.154 176.600 0.212 0.000 0.985 288 K CA -0.984 55.376 56.287 0.121 0.000 0.876 288 K CB 2.545 35.054 32.500 0.015 0.000 1.452 288 K HN 0.070 nan 8.250 nan 0.000 0.439 289 D N 0.772 121.324 120.400 0.253 0.000 2.937 289 D HA 0.305 4.945 4.640 0.000 0.000 0.215 289 D C -2.140 174.118 176.300 -0.070 0.000 1.274 289 D CA -0.517 53.566 54.000 0.139 0.000 0.869 289 D CB 1.863 42.716 40.800 0.089 0.000 1.675 289 D HN 0.506 nan 8.370 nan 0.000 0.538 290 L N 3.154 124.142 121.223 -0.391 0.000 2.313 290 L HA 0.579 4.920 4.340 0.000 0.000 0.283 290 L C -0.944 175.677 176.870 -0.416 0.000 1.013 290 L CA -0.443 53.998 54.840 -0.664 0.000 0.816 290 L CB 1.161 42.349 42.059 -1.451 0.000 1.236 290 L HN 0.175 nan 8.230 nan 0.000 0.419 291 K N 4.880 125.085 120.400 -0.325 0.000 2.253 291 K HA 0.441 4.761 4.320 0.000 0.000 0.277 291 K C -1.069 175.209 176.600 -0.537 0.000 1.053 291 K CA -0.429 55.651 56.287 -0.345 0.000 0.892 291 K CB 1.658 34.133 32.500 -0.042 0.000 1.102 291 K HN 0.425 nan 8.250 nan 0.000 0.469 292 V N 4.839 124.412 119.914 -0.569 0.000 2.370 292 V HA 0.269 4.389 4.120 0.000 0.000 0.279 292 V C -0.855 174.891 176.094 -0.579 0.000 1.029 292 V CA -0.768 61.293 62.300 -0.399 0.000 0.870 292 V CB 0.374 32.112 31.823 -0.141 0.000 0.984 292 V HN 0.497 nan 8.190 nan 0.000 0.451 293 Y N 4.302 124.606 120.300 0.008 0.000 2.388 293 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 293 Y C 1.054 177.001 175.900 0.078 0.000 0.963 293 Y CA -0.878 57.265 58.100 0.072 0.000 1.240 293 Y CB 1.339 39.840 38.460 0.069 0.000 1.118 293 Y HN 0.597 nan 8.280 nan 0.000 0.484 294 R N 1.550 122.078 120.500 0.047 0.000 2.091 294 R HA -0.163 4.177 4.340 0.000 0.000 0.238 294 R C 0.163 176.289 176.300 -0.290 0.000 1.136 294 R CA 1.959 57.914 56.100 -0.240 0.000 0.959 294 R CB -0.417 29.525 30.300 -0.597 0.000 0.856 294 R HN 0.696 nan 8.270 nan 0.000 0.437 295 Y N -1.166 119.255 120.300 0.202 0.000 2.532 295 Y HA 0.340 4.890 4.550 -0.000 0.000 0.283 295 Y C -0.510 175.282 175.900 -0.180 0.000 1.181 295 Y CA -0.614 57.493 58.100 0.012 0.000 1.256 295 Y CB 0.058 38.477 38.460 -0.068 0.000 1.112 295 Y HN -0.140 nan 8.280 nan 0.000 0.521 296 F N -0.999 119.042 119.950 0.151 0.000 2.561 296 F HA 0.722 5.249 4.527 -0.000 0.000 0.321 296 F C 0.877 176.708 175.800 0.051 0.000 1.065 296 F CA -1.144 56.910 58.000 0.090 0.000 0.934 296 F CB 1.558 40.586 39.000 0.045 0.000 1.215 296 F HN -0.086 nan 8.300 nan 0.000 0.471 297 G N -0.909 108.008 108.800 0.195 0.000 3.175 297 G HA2 0.166 4.126 3.960 0.000 0.000 0.153 297 G HA3 0.166 4.126 3.960 0.000 0.000 0.153 297 G C -1.301 173.586 174.900 -0.022 0.000 1.216 297 G CA -0.464 44.689 45.100 0.089 0.000 0.943 297 G HN 0.606 nan 8.290 nan 0.000 0.611 298 H N 1.362 120.320 119.070 -0.187 0.000 3.216 298 H HA 0.379 4.935 4.556 0.000 0.000 0.263 298 H C 0.266 175.456 175.328 -0.230 0.000 1.601 298 H CA 0.400 56.190 56.048 -0.430 0.000 1.509 298 H CB -0.602 28.997 29.762 -0.271 0.000 1.759 298 H HN 0.542 nan 8.280 nan 0.000 0.533 299 E N 2.303 122.355 120.200 -0.247 0.000 2.442 299 E HA 0.076 4.426 4.350 0.000 0.000 0.278 299 E C -1.238 175.470 176.600 0.181 0.000 1.082 299 E CA -1.155 55.275 56.400 0.050 0.000 0.861 299 E CB 0.506 30.303 29.700 0.162 0.000 1.462 299 E HN 0.199 nan 8.360 nan 0.000 0.458 300 F N 1.964 121.982 119.950 0.113 0.000 2.541 300 F HA 0.338 4.865 4.527 -0.000 0.000 0.378 300 F C -0.445 175.364 175.800 0.014 0.000 1.068 300 F CA -0.067 57.988 58.000 0.091 0.000 1.199 300 F CB 0.264 39.305 39.000 0.069 0.000 1.091 300 F HN 0.296 nan 8.300 nan 0.000 0.555 301 I N 9.921 129.979 120.570 -0.854 0.000 2.371 301 I HA 0.197 4.367 4.170 0.000 0.000 0.282 301 I C -1.735 173.638 176.117 -1.239 0.000 1.031 301 I CA -1.846 58.792 61.300 -1.104 0.000 1.180 301 I CB 1.217 38.562 38.000 -1.092 0.000 1.336 301 I HN 0.493 nan 8.210 nan 0.000 0.467 302 P HA -0.306 nan 4.420 nan 0.000 0.217 302 P C 1.632 178.696 177.300 -0.393 0.000 1.162 302 P CA 1.821 64.576 63.100 -0.575 0.000 0.901 302 P CB 0.309 31.914 31.700 -0.158 0.000 0.793 303 A N -1.549 121.030 122.820 -0.401 0.000 1.940 303 A HA -0.231 4.089 4.320 0.000 0.000 0.219 303 A C 2.125 179.620 177.584 -0.148 0.000 1.176 303 A CA 1.659 53.574 52.037 -0.204 0.000 0.631 303 A CB -1.854 17.086 19.000 -0.099 0.000 0.814 303 A HN 0.186 nan 8.150 nan 0.000 0.446 304 F N 0.420 120.078 119.950 -0.486 0.000 2.293 304 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 304 F C 2.251 177.948 175.800 -0.171 0.000 1.086 304 F CA 1.763 59.608 58.000 -0.259 0.000 1.375 304 F CB -0.296 38.480 39.000 -0.374 0.000 1.045 304 F HN 0.335 nan 8.300 nan 0.000 0.516 305 Q N 0.130 119.751 119.800 -0.297 0.000 2.124 305 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 305 Q C 1.969 177.860 176.000 -0.180 0.000 0.977 305 Q CA 2.568 58.247 55.803 -0.206 0.000 0.850 305 Q CB -0.708 28.004 28.738 -0.043 0.000 0.901 305 Q HN 0.367 nan 8.270 nan 0.000 0.429 306 T N 0.940 115.411 114.554 -0.139 0.000 2.777 306 T HA -0.106 4.244 4.350 0.000 0.000 0.266 306 T C 1.372 176.017 174.700 -0.092 0.000 1.040 306 T CA 1.283 63.341 62.100 -0.071 0.000 1.141 306 T CB -0.192 68.660 68.868 -0.026 0.000 0.868 306 T HN 0.327 nan 8.240 nan 0.000 0.444 307 E N 1.452 121.550 120.200 -0.169 0.000 2.038 307 E HA -0.140 4.210 4.350 0.000 0.000 0.195 307 E C 2.181 178.643 176.600 -0.230 0.000 1.000 307 E CA 1.096 57.392 56.400 -0.174 0.000 0.803 307 E CB -0.343 29.227 29.700 -0.217 0.000 0.750 307 E HN 0.471 nan 8.360 nan 0.000 0.448 308 K N 0.824 120.912 120.400 -0.520 0.000 2.001 308 K HA -0.162 4.158 4.320 0.000 0.000 0.214 308 K C 2.434 179.042 176.600 0.014 0.000 1.050 308 K CA 1.288 57.374 56.287 -0.336 0.000 0.934 308 K CB -0.256 32.016 32.500 -0.381 0.000 0.718 308 K HN 0.033 nan 8.250 nan 0.000 0.443 309 L N 0.345 121.582 121.223 0.023 0.000 2.012 309 L HA -0.215 4.125 4.340 0.000 0.000 0.210 309 L C 2.755 179.711 176.870 0.143 0.000 1.073 309 L CA 1.533 56.442 54.840 0.115 0.000 0.748 309 L CB -0.577 41.508 42.059 0.043 0.000 0.891 309 L HN 0.333 nan 8.230 nan 0.000 0.431 310 S N -0.417 115.341 115.700 0.096 0.000 2.368 310 S HA -0.236 4.234 4.470 0.000 0.000 0.225 310 S C 1.962 176.643 174.600 0.136 0.000 1.030 310 S CA 1.364 59.623 58.200 0.099 0.000 0.999 310 S CB -0.345 62.898 63.200 0.072 0.000 0.844 310 S HN 0.404 nan 8.310 nan 0.000 0.459 311 F N 1.836 121.799 119.950 0.022 0.000 2.113 311 F HA 0.053 4.580 4.527 0.000 0.000 0.297 311 F C 1.840 177.730 175.800 0.150 0.000 1.103 311 F CA 1.473 59.524 58.000 0.085 0.000 1.248 311 F CB -0.324 38.715 39.000 0.065 0.000 0.999 311 F HN 0.178 nan 8.300 nan 0.000 0.475 312 L N 0.032 121.407 121.223 0.253 0.000 2.046 312 L HA -0.226 4.114 4.340 0.000 0.000 0.208 312 L C 2.616 179.594 176.870 0.180 0.000 1.077 312 L CA 1.690 56.618 54.840 0.147 0.000 0.747 312 L CB -0.932 41.171 42.059 0.073 0.000 0.896 312 L HN 0.300 nan 8.230 nan 0.000 0.432 313 Q N 0.727 120.650 119.800 0.205 0.000 2.050 313 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 313 Q C 2.301 178.319 176.000 0.030 0.000 0.980 313 Q CA 1.934 57.840 55.803 0.172 0.000 0.840 313 Q CB 0.012 28.835 28.738 0.141 0.000 0.898 313 Q HN 0.335 nan 8.270 nan 0.000 0.424 314 K N -0.815 119.536 120.400 -0.081 0.000 2.026 314 K HA -0.201 4.119 4.320 0.000 0.000 0.208 314 K C 1.728 178.128 176.600 -0.334 0.000 1.048 314 K CA 1.598 57.740 56.287 -0.241 0.000 0.929 314 K CB -0.105 32.168 32.500 -0.378 0.000 0.713 314 K HN 0.422 nan 8.250 nan 0.000 0.439 315 H N -0.537 118.413 119.070 -0.199 0.000 2.544 315 H HA 0.088 4.644 4.556 0.000 0.000 0.269 315 H C 1.684 176.975 175.328 -0.062 0.000 0.970 315 H CA 0.951 56.885 56.048 -0.190 0.000 1.219 315 H CB 0.528 30.062 29.762 -0.379 0.000 1.421 315 H HN 0.232 nan 8.280 nan 0.000 0.555 316 L N -0.818 120.473 121.223 0.114 0.000 2.806 316 L HA 0.144 4.484 4.340 0.000 0.000 0.242 316 L C 0.409 177.359 176.870 0.134 0.000 1.068 316 L CA -0.033 54.906 54.840 0.166 0.000 0.923 316 L CB 0.455 42.690 42.059 0.293 0.000 1.364 316 L HN -0.047 nan 8.230 nan 0.000 0.511 317 L N 0.000 121.293 121.223 0.116 0.000 2.949 317 L HA 0.000 4.340 4.340 0.000 0.000 0.249 317 L CA 0.000 54.857 54.840 0.029 0.000 0.813 317 L CB 0.000 42.077 42.059 0.030 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502