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_A DATA FIRST_RESID 4 DATA SEQUENCE FDLSLEELKK YKPKKTARPD FSDFWKKSLE ELRQVEAEPT LESYDYPVKG DATA SEQUENCE VKVYRLTYQS FGHSKIEGFY AVPDQTGPHP ALVRFHGYNA SYDGGIHDIV DATA SEQUENCE NWALHGYATF GMLVRGQGGS EDTSVTPGGH ALGWMTKGIL SKDTYYYRGV DATA SEQUENCE YLDAVRALEV IQSFPEVDEH RIGVIGGAQG GALAIAAAAL SDIPKVVVAD DATA SEQUENCE YPYLSNFERA VDVALEQPYL EINSYFRRNS DPKVEEKAFE TLSYFDLINL DATA SEQUENCE AGWVKQPTLM AIGLIDKITP PSTVFAAYNH LETDKDLKVY RYFGHEFIPA DATA SEQUENCE FQTEKLSFLQ KHLLL 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.774 175.800 -0.043 0.000 0.967 4 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 4 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 5 D N 2.018 121.689 120.400 -1.214 0.000 2.376 5 D HA 0.301 4.940 4.640 -0.002 0.000 0.281 5 D C 0.382 176.418 176.300 -0.439 0.000 1.215 5 D CA -0.013 53.546 54.000 -0.735 0.000 1.062 5 D CB 0.470 40.752 40.800 -0.863 0.000 1.124 5 D HN 0.173 nan 8.370 nan 0.000 0.550 6 L N 0.303 121.295 121.223 -0.386 0.000 2.473 6 L HA 0.100 4.439 4.340 -0.002 0.000 0.268 6 L C 1.163 177.852 176.870 -0.302 0.000 1.215 6 L CA -0.335 54.314 54.840 -0.317 0.000 0.823 6 L CB 0.680 42.527 42.059 -0.353 0.000 1.099 6 L HN 0.392 nan 8.230 nan 0.000 0.483 7 S N 0.897 116.455 115.700 -0.238 0.000 2.617 7 S HA 0.059 4.528 4.470 -0.002 0.000 0.259 7 S C 0.745 175.191 174.600 -0.256 0.000 1.301 7 S CA -0.557 57.520 58.200 -0.207 0.000 0.984 7 S CB 0.795 63.906 63.200 -0.149 0.000 0.954 7 S HN 0.525 nan 8.310 nan 0.000 0.572 8 L N 0.700 121.792 121.223 -0.219 0.000 2.141 8 L HA 0.048 4.387 4.340 -0.002 0.000 0.209 8 L C 2.631 179.370 176.870 -0.218 0.000 1.094 8 L CA 1.858 56.549 54.840 -0.248 0.000 0.763 8 L CB -1.229 40.739 42.059 -0.151 0.000 0.908 8 L HN 0.965 nan 8.230 nan 0.000 0.437 9 E N -0.053 120.057 120.200 -0.149 0.000 2.110 9 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 9 E C 1.841 178.372 176.600 -0.115 0.000 0.988 9 E CA 1.561 57.898 56.400 -0.104 0.000 0.804 9 E CB 0.117 29.772 29.700 -0.075 0.000 0.745 9 E HN 0.678 nan 8.360 nan 0.000 0.458 10 E N 0.282 120.393 120.200 -0.148 0.000 2.076 10 E HA -0.068 4.281 4.350 -0.002 0.000 0.190 10 E C 2.426 178.925 176.600 -0.169 0.000 0.979 10 E CA 0.462 56.782 56.400 -0.133 0.000 0.807 10 E CB -0.024 29.587 29.700 -0.147 0.000 0.761 10 E HN 0.227 nan 8.360 nan 0.000 0.454 11 L N 1.235 122.252 121.223 -0.344 0.000 2.042 11 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 11 L C 2.285 178.887 176.870 -0.447 0.000 1.076 11 L CA 1.344 55.821 54.840 -0.605 0.000 0.749 11 L CB -0.327 40.985 42.059 -1.245 0.000 0.893 11 L HN 0.058 nan 8.230 nan 0.000 0.432 12 K N 0.060 120.296 120.400 -0.273 0.000 2.280 12 K HA -0.144 4.175 4.320 -0.002 0.000 0.202 12 K C 1.465 178.130 176.600 0.108 0.000 1.047 12 K CA 1.006 57.334 56.287 0.069 0.000 0.942 12 K CB 0.041 32.575 32.500 0.058 0.000 0.739 12 K HN 0.375 nan 8.250 nan 0.000 0.457 13 K N -0.356 120.069 120.400 0.041 0.000 2.374 13 K HA 0.033 4.352 4.320 -0.002 0.000 0.202 13 K C -0.309 176.333 176.600 0.069 0.000 1.040 13 K CA -0.291 56.021 56.287 0.042 0.000 1.085 13 K CB 0.366 32.873 32.500 0.011 0.000 0.873 13 K HN 0.002 nan 8.250 nan 0.000 0.539 14 Y N 3.394 123.670 120.300 -0.040 0.000 2.587 14 Y HA 0.038 4.587 4.550 -0.002 0.000 0.344 14 Y C -0.205 175.682 175.900 -0.021 0.000 1.061 14 Y CA -0.173 57.905 58.100 -0.037 0.000 1.370 14 Y CB 0.261 38.692 38.460 -0.049 0.000 1.163 14 Y HN -0.184 nan 8.280 nan 0.000 0.527 15 K N 9.540 129.650 120.400 -0.483 0.000 2.895 15 K HA 0.305 4.624 4.320 -0.002 0.000 0.191 15 K C -2.918 173.388 176.600 -0.491 0.000 1.117 15 K CA -1.883 54.077 56.287 -0.545 0.000 0.988 15 K CB 0.676 32.922 32.500 -0.423 0.000 1.181 15 K HN 0.424 nan 8.250 nan 0.000 0.598 16 P HA -0.046 nan 4.420 nan 0.000 0.266 16 P C -0.835 176.438 177.300 -0.045 0.000 1.193 16 P CA -0.103 62.817 63.100 -0.300 0.000 0.770 16 P CB 0.562 32.086 31.700 -0.293 0.000 0.836 17 K N 2.698 123.063 120.400 -0.057 0.000 2.412 17 K HA 0.124 4.443 4.320 -0.002 0.000 0.281 17 K C 0.662 177.208 176.600 -0.089 0.000 1.027 17 K CA 0.011 56.272 56.287 -0.043 0.000 0.989 17 K CB 0.093 32.559 32.500 -0.057 0.000 0.935 17 K HN 0.402 nan 8.250 nan 0.000 0.475 18 K N 0.764 121.083 120.400 -0.135 0.000 2.559 18 K HA -0.075 4.245 4.320 -0.002 0.000 0.279 18 K C 0.920 177.386 176.600 -0.223 0.000 0.967 18 K CA 0.792 56.913 56.287 -0.278 0.000 1.000 18 K CB 0.154 32.452 32.500 -0.336 0.000 0.890 18 K HN 0.690 nan 8.250 nan 0.000 0.501 19 T N -1.981 112.423 114.554 -0.250 0.000 3.129 19 T HA 0.260 4.609 4.350 -0.002 0.000 0.267 19 T C 0.466 175.012 174.700 -0.257 0.000 1.018 19 T CA -0.543 61.438 62.100 -0.197 0.000 0.903 19 T CB 0.429 69.217 68.868 -0.132 0.000 1.067 19 T HN 0.532 nan 8.240 nan 0.000 0.549 20 A N 1.922 124.520 122.820 -0.370 0.000 2.511 20 A HA 0.594 4.913 4.320 -0.002 0.000 0.242 20 A C 0.444 177.876 177.584 -0.253 0.000 1.069 20 A CA -0.325 51.447 52.037 -0.442 0.000 0.763 20 A CB 0.162 18.669 19.000 -0.822 0.000 1.001 20 A HN 0.397 nan 8.150 nan 0.000 0.498 21 R N 2.120 122.487 120.500 -0.222 0.000 2.543 21 R HA 0.405 4.745 4.340 -0.002 0.000 0.268 21 R C -1.740 174.596 176.300 0.059 0.000 1.067 21 R CA -1.893 54.152 56.100 -0.092 0.000 1.142 21 R CB -0.200 30.037 30.300 -0.105 0.000 1.110 21 R HN 0.438 nan 8.270 nan 0.000 0.549 22 P HA -0.170 nan 4.420 nan 0.000 0.217 22 P C -0.002 177.406 177.300 0.179 0.000 1.151 22 P CA 1.446 64.610 63.100 0.106 0.000 0.849 22 P CB 0.140 31.886 31.700 0.077 0.000 0.787 23 D N -1.932 118.599 120.400 0.218 0.000 2.336 23 D HA -0.054 4.585 4.640 -0.002 0.000 0.228 23 D C 1.487 178.016 176.300 0.381 0.000 1.120 23 D CA -0.435 53.717 54.000 0.254 0.000 0.839 23 D CB -0.953 39.965 40.800 0.197 0.000 0.932 23 D HN 0.109 nan 8.370 nan 0.000 0.509 24 F N 3.252 123.365 119.950 0.270 0.000 2.015 24 F HA -0.323 4.203 4.527 -0.002 0.000 0.297 24 F C 2.476 178.573 175.800 0.495 0.000 1.141 24 F CA 2.926 61.132 58.000 0.343 0.000 1.192 24 F CB -0.611 38.468 39.000 0.131 0.000 0.957 24 F HN 0.078 nan 8.300 nan 0.000 0.491 25 S N -0.924 115.169 115.700 0.654 0.000 2.419 25 S HA -0.249 4.220 4.470 -0.002 0.000 0.235 25 S C 1.707 176.506 174.600 0.331 0.000 1.019 25 S CA 1.571 60.175 58.200 0.673 0.000 0.982 25 S CB -0.898 62.715 63.200 0.689 0.000 0.789 25 S HN 0.581 nan 8.310 nan 0.000 0.490 26 D N 0.716 121.261 120.400 0.243 0.000 2.117 26 D HA -0.007 4.632 4.640 -0.002 0.000 0.198 26 D C 1.516 177.843 176.300 0.045 0.000 0.982 26 D CA 0.964 55.040 54.000 0.126 0.000 0.828 26 D CB -0.310 40.561 40.800 0.118 0.000 0.967 26 D HN 0.384 nan 8.370 nan 0.000 0.464 27 F N -0.369 119.495 119.950 -0.144 0.000 2.091 27 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 27 F C 1.597 177.125 175.800 -0.455 0.000 1.103 27 F CA 1.575 59.333 58.000 -0.404 0.000 1.228 27 F CB -0.689 37.888 39.000 -0.706 0.000 0.984 27 F HN 0.095 nan 8.300 nan 0.000 0.477 28 W N 1.041 122.136 121.300 -0.342 0.000 2.388 28 W HA -0.091 4.568 4.660 -0.001 0.000 0.294 28 W C 2.692 179.045 176.519 -0.277 0.000 1.212 28 W CA 1.295 58.405 57.345 -0.392 0.000 1.271 28 W CB -0.477 28.925 29.460 -0.098 0.000 1.126 28 W HN -0.052 nan 8.180 nan 0.000 0.535 29 K N 1.370 121.787 120.400 0.028 0.000 2.063 29 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 29 K C 1.681 178.236 176.600 -0.075 0.000 1.048 29 K CA 1.801 58.076 56.287 -0.019 0.000 0.928 29 K CB -0.212 32.285 32.500 -0.005 0.000 0.713 29 K HN 0.113 nan 8.250 nan 0.000 0.442 30 K N 0.145 120.464 120.400 -0.136 0.000 2.057 30 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 30 K C 2.292 178.782 176.600 -0.184 0.000 1.050 30 K CA 1.531 57.733 56.287 -0.142 0.000 0.935 30 K CB -0.072 32.338 32.500 -0.150 0.000 0.715 30 K HN 0.050 nan 8.250 nan 0.000 0.439 31 S N 1.705 117.184 115.700 -0.369 0.000 2.370 31 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 31 S C 1.956 176.464 174.600 -0.153 0.000 1.033 31 S CA 1.158 59.125 58.200 -0.389 0.000 1.011 31 S CB -0.294 62.458 63.200 -0.748 0.000 0.852 31 S HN 0.186 nan 8.310 nan 0.000 0.457 32 L N 0.990 122.169 121.223 -0.073 0.000 2.083 32 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 32 L C 2.724 179.587 176.870 -0.013 0.000 1.083 32 L CA 1.223 56.054 54.840 -0.016 0.000 0.752 32 L CB -0.453 41.602 42.059 -0.008 0.000 0.899 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 E N 0.763 120.947 120.200 -0.026 0.000 2.047 33 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 33 E C 1.973 178.581 176.600 0.014 0.000 0.987 33 E CA 1.487 57.880 56.400 -0.011 0.000 0.799 33 E CB -0.040 29.648 29.700 -0.020 0.000 0.752 33 E HN 0.393 nan 8.360 nan 0.000 0.449 34 E N -0.091 120.130 120.200 0.036 0.000 2.118 34 E HA -0.203 4.147 4.350 -0.002 0.000 0.195 34 E C 2.128 178.798 176.600 0.116 0.000 0.992 34 E CA 1.130 57.586 56.400 0.093 0.000 0.804 34 E CB -0.284 29.543 29.700 0.211 0.000 0.741 34 E HN 0.233 nan 8.360 nan 0.000 0.458 35 L N 1.504 122.812 121.223 0.141 0.000 2.017 35 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 35 L C 2.332 179.233 176.870 0.053 0.000 1.073 35 L CA 1.761 56.682 54.840 0.134 0.000 0.745 35 L CB -0.364 41.756 42.059 0.101 0.000 0.894 35 L HN -0.087 nan 8.230 nan 0.000 0.432 36 R N -0.509 120.008 120.500 0.027 0.000 2.193 36 R HA -0.162 4.177 4.340 -0.002 0.000 0.229 36 R C 1.928 178.233 176.300 0.008 0.000 1.110 36 R CA 1.421 57.525 56.100 0.007 0.000 0.988 36 R CB -0.140 30.157 30.300 -0.004 0.000 0.871 36 R HN 0.620 nan 8.270 nan 0.000 0.458 37 Q N -0.292 119.514 119.800 0.011 0.000 2.482 37 Q HA 0.061 4.400 4.340 -0.002 0.000 0.209 37 Q C -0.401 175.607 176.000 0.013 0.000 0.961 37 Q CA 0.152 55.962 55.803 0.011 0.000 0.945 37 Q CB 0.745 29.490 28.738 0.011 0.000 1.012 37 Q HN 0.040 nan 8.270 nan 0.000 0.515 38 V N 1.837 121.748 119.914 -0.005 0.000 2.417 38 V HA 0.137 4.256 4.120 -0.002 0.000 0.291 38 V C 0.015 176.133 176.094 0.040 0.000 1.024 38 V CA -0.812 61.487 62.300 -0.001 0.000 0.861 38 V CB 1.751 33.506 31.823 -0.113 0.000 0.985 38 V HN 0.080 nan 8.190 nan 0.000 0.436 39 E N 2.854 123.095 120.200 0.069 0.000 2.299 39 E HA 0.215 4.564 4.350 -0.002 0.000 0.272 39 E C 1.112 177.750 176.600 0.064 0.000 1.043 39 E CA 0.317 56.749 56.400 0.052 0.000 0.895 39 E CB 1.690 31.421 29.700 0.051 0.000 1.011 39 E HN 0.773 nan 8.360 nan 0.000 0.432 40 A N 4.451 127.295 122.820 0.041 0.000 1.873 40 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 40 A C 0.682 178.317 177.584 0.084 0.000 1.193 40 A CA 1.509 53.582 52.037 0.059 0.000 0.629 40 A CB -0.494 18.486 19.000 -0.033 0.000 0.826 40 A HN 0.868 nan 8.150 nan 0.000 0.447 41 E N -0.812 119.417 120.200 0.049 0.000 2.269 41 E HA -0.154 4.195 4.350 -0.002 0.000 0.223 41 E C -2.128 174.512 176.600 0.067 0.000 1.244 41 E CA 0.266 56.696 56.400 0.050 0.000 0.713 41 E CB -1.727 28.005 29.700 0.053 0.000 1.178 41 E HN 0.664 nan 8.360 nan 0.000 0.370 42 P HA -0.042 nan 4.420 nan 0.000 0.269 42 P C -0.075 177.268 177.300 0.072 0.000 1.217 42 P CA 0.465 63.618 63.100 0.088 0.000 0.783 42 P CB 0.999 32.731 31.700 0.053 0.000 0.898 43 T N -0.485 114.113 114.554 0.072 0.000 2.912 43 T HA 0.575 4.924 4.350 -0.002 0.000 0.299 43 T C -0.834 173.896 174.700 0.050 0.000 1.052 43 T CA -0.871 61.260 62.100 0.053 0.000 0.996 43 T CB 0.956 69.855 68.868 0.052 0.000 1.070 43 T HN 0.107 nan 8.240 nan 0.000 0.465 44 L N 1.985 123.224 121.223 0.028 0.000 2.346 44 L HA 0.707 5.046 4.340 -0.002 0.000 0.274 44 L C -0.061 176.887 176.870 0.131 0.000 1.007 44 L CA -0.516 54.346 54.840 0.037 0.000 0.818 44 L CB 1.609 43.574 42.059 -0.156 0.000 1.284 44 L HN 1.026 nan 8.230 nan 0.000 0.424 45 E N 1.332 121.688 120.200 0.260 0.000 2.287 45 E HA 0.289 4.638 4.350 -0.002 0.000 0.274 45 E C -0.673 176.168 176.600 0.401 0.000 0.896 45 E CA -0.410 56.157 56.400 0.278 0.000 0.788 45 E CB 1.708 31.531 29.700 0.205 0.000 1.244 45 E HN 0.660 nan 8.360 nan 0.000 0.408 46 S N 3.483 119.396 115.700 0.355 0.000 2.558 46 S HA 0.015 4.484 4.470 -0.002 0.000 0.291 46 S C -0.506 174.216 174.600 0.203 0.000 1.306 46 S CA -0.149 58.160 58.200 0.183 0.000 1.056 46 S CB 0.326 63.577 63.200 0.085 0.000 0.836 46 S HN 0.525 nan 8.310 nan 0.000 0.504 47 Y N 1.171 121.460 120.300 -0.019 0.000 2.354 47 Y HA 0.328 4.878 4.550 -0.001 0.000 0.330 47 Y C -0.997 174.913 175.900 0.017 0.000 1.011 47 Y CA -1.044 57.098 58.100 0.069 0.000 1.099 47 Y CB 1.352 39.932 38.460 0.201 0.000 1.179 47 Y HN 0.731 nan 8.280 nan 0.000 0.442 48 D N 5.133 125.314 120.400 -0.366 0.000 2.351 48 D HA 0.110 4.749 4.640 -0.002 0.000 0.251 48 D C -1.292 174.920 176.300 -0.148 0.000 1.137 48 D CA 0.871 54.737 54.000 -0.223 0.000 0.879 48 D CB 1.064 41.735 40.800 -0.215 0.000 1.181 48 D HN 0.581 nan 8.370 nan 0.000 0.448 49 Y N 2.209 122.430 120.300 -0.131 0.000 2.479 49 Y HA 0.216 4.765 4.550 -0.002 0.000 0.338 49 Y C -2.216 173.654 175.900 -0.051 0.000 1.055 49 Y CA -1.879 56.183 58.100 -0.064 0.000 1.023 49 Y CB 2.189 40.646 38.460 -0.006 0.000 1.287 49 Y HN 0.161 nan 8.280 nan 0.000 0.447 50 P HA 0.063 nan 4.420 nan 0.000 0.237 50 P C -0.842 176.428 177.300 -0.050 0.000 1.701 50 P CA 0.631 63.591 63.100 -0.233 0.000 0.955 50 P CB 0.083 31.590 31.700 -0.321 0.000 1.937 51 V N 0.571 120.572 119.914 0.146 0.000 2.914 51 V HA 0.497 4.616 4.120 -0.002 0.000 0.314 51 V C -0.763 175.372 176.094 0.067 0.000 1.084 51 V CA -1.117 61.284 62.300 0.169 0.000 0.963 51 V CB 3.014 35.008 31.823 0.286 0.000 1.025 51 V HN 0.142 nan 8.190 nan 0.000 0.432 52 K N 3.539 123.958 120.400 0.032 0.000 2.292 52 K HA 0.647 4.966 4.320 -0.002 0.000 0.257 52 K C 0.449 177.046 176.600 -0.005 0.000 0.940 52 K CA 0.290 56.580 56.287 0.006 0.000 0.811 52 K CB 1.423 33.920 32.500 -0.005 0.000 1.120 52 K HN 1.469 nan 8.250 nan 0.000 0.428 53 G N 1.405 110.198 108.800 -0.012 0.000 2.157 53 G HA2 -0.177 3.783 3.960 -0.002 0.000 0.239 53 G HA3 -0.177 3.783 3.960 -0.002 0.000 0.239 53 G C -0.654 174.223 174.900 -0.038 0.000 0.982 53 G CA 0.043 45.129 45.100 -0.024 0.000 0.650 53 G HN 0.505 nan 8.290 nan 0.000 0.527 54 V N 0.586 120.479 119.914 -0.035 0.000 2.808 54 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 54 V C -0.635 175.418 176.094 -0.069 0.000 1.099 54 V CA -1.423 60.842 62.300 -0.058 0.000 0.920 54 V CB 2.126 33.911 31.823 -0.063 0.000 1.014 54 V HN 0.155 nan 8.190 nan 0.000 0.425 55 K N 2.792 123.139 120.400 -0.087 0.000 2.185 55 K HA 0.723 5.042 4.320 -0.002 0.000 0.269 55 K C -0.960 175.482 176.600 -0.263 0.000 0.987 55 K CA -0.449 55.739 56.287 -0.166 0.000 0.865 55 K CB 2.138 34.607 32.500 -0.052 0.000 1.090 55 K HN 0.433 nan 8.250 nan 0.000 0.450 56 V N 4.375 124.049 119.914 -0.400 0.000 2.555 56 V HA 0.487 4.607 4.120 -0.002 0.000 0.302 56 V C -1.061 174.829 176.094 -0.340 0.000 1.038 56 V CA -0.845 61.313 62.300 -0.237 0.000 0.887 56 V CB 1.023 32.811 31.823 -0.059 0.000 0.991 56 V HN 0.607 nan 8.190 nan 0.000 0.434 57 Y N 2.207 122.652 120.300 0.242 0.000 2.638 57 Y HA 0.792 5.341 4.550 -0.001 0.000 0.339 57 Y C -0.102 176.015 175.900 0.362 0.000 1.084 57 Y CA -1.246 57.039 58.100 0.309 0.000 1.068 57 Y CB 1.597 40.219 38.460 0.270 0.000 1.294 57 Y HN 0.503 nan 8.280 nan 0.000 0.480 58 R N 1.761 122.524 120.500 0.438 0.000 2.338 58 R HA 0.661 5.000 4.340 -0.002 0.000 0.317 58 R C -2.129 174.298 176.300 0.212 0.000 0.968 58 R CA -0.665 55.549 56.100 0.191 0.000 0.849 58 R CB 0.856 31.205 30.300 0.082 0.000 1.128 58 R HN 0.654 nan 8.270 nan 0.000 0.448 59 L N 3.800 125.142 121.223 0.200 0.000 2.356 59 L HA 0.708 5.047 4.340 -0.002 0.000 0.277 59 L C -0.952 175.983 176.870 0.109 0.000 0.996 59 L CA 0.077 54.997 54.840 0.133 0.000 0.822 59 L CB 2.092 44.161 42.059 0.016 0.000 1.256 59 L HN 0.883 nan 8.230 nan 0.000 0.413 60 T N 1.601 116.198 114.554 0.071 0.000 2.916 60 T HA 0.850 5.199 4.350 -0.002 0.000 0.292 60 T C -0.897 173.858 174.700 0.091 0.000 1.055 60 T CA -0.445 61.663 62.100 0.014 0.000 1.009 60 T CB 1.680 70.536 68.868 -0.019 0.000 1.118 60 T HN 0.786 nan 8.240 nan 0.000 0.497 61 Y N -1.318 118.976 120.300 -0.009 0.000 2.641 61 Y HA 0.645 5.194 4.550 -0.002 0.000 0.333 61 Y C -1.062 174.843 175.900 0.008 0.000 1.174 61 Y CA -1.494 56.593 58.100 -0.021 0.000 1.057 61 Y CB 0.929 39.345 38.460 -0.073 0.000 1.322 61 Y HN 0.529 nan 8.280 nan 0.000 0.457 62 Q N 1.936 121.852 119.800 0.194 0.000 2.293 62 Q HA 0.598 4.937 4.340 -0.002 0.000 0.251 62 Q C -0.621 175.500 176.000 0.202 0.000 0.930 62 Q CA -0.194 55.684 55.803 0.125 0.000 0.893 62 Q CB 1.943 30.755 28.738 0.123 0.000 1.215 62 Q HN 0.847 nan 8.270 nan 0.000 0.425 63 S N 0.757 116.524 115.700 0.112 0.000 2.840 63 S HA 0.512 4.981 4.470 -0.002 0.000 0.307 63 S C -1.042 173.600 174.600 0.070 0.000 1.180 63 S CA -0.720 57.573 58.200 0.155 0.000 0.846 63 S CB 0.423 63.755 63.200 0.221 0.000 1.233 63 S HN 0.471 nan 8.310 nan 0.000 0.548 64 F N 2.340 122.271 119.950 -0.032 0.000 2.568 64 F HA 0.308 4.834 4.527 -0.002 0.000 0.394 64 F C 1.562 177.298 175.800 -0.106 0.000 1.032 64 F CA 1.817 59.770 58.000 -0.078 0.000 1.242 64 F CB -0.240 38.746 39.000 -0.023 0.000 0.966 64 F HN 0.926 nan 8.300 nan 0.000 0.560 65 G N 5.278 113.541 108.800 -0.895 0.000 2.166 65 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.260 65 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.260 65 G C 0.284 175.029 174.900 -0.257 0.000 0.986 65 G CA 0.339 45.049 45.100 -0.650 0.000 0.683 65 G HN 1.508 nan 8.290 nan 0.000 0.527 66 H N -1.529 117.460 119.070 -0.135 0.000 2.839 66 H HA -0.162 4.393 4.556 -0.002 0.000 0.298 66 H C 0.689 175.987 175.328 -0.050 0.000 1.224 66 H CA 1.157 57.165 56.048 -0.065 0.000 1.144 66 H CB -1.927 27.794 29.762 -0.068 0.000 1.372 66 H HN 0.612 nan 8.280 nan 0.000 0.408 67 S N 0.639 116.344 115.700 0.007 0.000 2.562 67 S HA 0.260 4.729 4.470 -0.002 0.000 0.275 67 S C 0.841 175.422 174.600 -0.031 0.000 1.281 67 S CA -0.712 57.486 58.200 -0.003 0.000 1.045 67 S CB 2.239 65.434 63.200 -0.008 0.000 0.962 67 S HN 0.293 nan 8.310 nan 0.000 0.503 68 K N 3.618 123.990 120.400 -0.048 0.000 2.267 68 K HA 0.253 4.572 4.320 -0.002 0.000 0.282 68 K C -0.769 175.729 176.600 -0.170 0.000 1.078 68 K CA -0.460 55.770 56.287 -0.096 0.000 0.903 68 K CB 0.150 32.618 32.500 -0.053 0.000 1.111 68 K HN 0.402 nan 8.250 nan 0.000 0.475 69 I N 3.731 124.087 120.570 -0.358 0.000 2.396 69 I HA 0.235 4.404 4.170 -0.002 0.000 0.292 69 I C 0.591 176.521 176.117 -0.311 0.000 0.999 69 I CA -0.265 60.786 61.300 -0.414 0.000 1.310 69 I CB 1.238 38.789 38.000 -0.748 0.000 1.404 69 I HN 0.712 nan 8.210 nan 0.000 0.496 70 E N 2.705 122.832 120.200 -0.121 0.000 2.285 70 E HA 0.835 5.184 4.350 -0.002 0.000 0.254 70 E C -0.298 176.353 176.600 0.084 0.000 1.011 70 E CA -0.950 55.430 56.400 -0.034 0.000 0.873 70 E CB 2.312 31.950 29.700 -0.104 0.000 1.229 70 E HN 0.828 nan 8.360 nan 0.000 0.422 71 G N 0.071 108.894 108.800 0.039 0.000 2.352 71 G HA2 0.165 4.125 3.960 -0.002 0.000 0.303 71 G HA3 0.165 4.125 3.960 -0.002 0.000 0.303 71 G C -1.625 173.332 174.900 0.096 0.000 1.593 71 G CA -1.053 44.032 45.100 -0.024 0.000 0.963 71 G HN 0.272 nan 8.290 nan 0.000 0.685 72 F N 0.413 120.434 119.950 0.118 0.000 2.375 72 F HA 0.614 5.140 4.527 -0.001 0.000 0.333 72 F C 0.116 176.179 175.800 0.438 0.000 1.104 72 F CA -0.267 57.833 58.000 0.166 0.000 1.149 72 F CB 1.522 40.501 39.000 -0.035 0.000 1.190 72 F HN 0.502 nan 8.300 nan 0.000 0.533 73 Y N 2.708 123.320 120.300 0.520 0.000 2.332 73 Y HA 0.678 5.227 4.550 -0.001 0.000 0.326 73 Y C -1.010 175.120 175.900 0.384 0.000 0.978 73 Y CA -1.528 56.857 58.100 0.474 0.000 1.205 73 Y CB 0.860 39.570 38.460 0.416 0.000 1.131 73 Y HN 0.610 nan 8.280 nan 0.000 0.462 74 A N 5.582 128.382 122.820 -0.033 0.000 2.318 74 A HA 0.856 5.175 4.320 -0.002 0.000 0.324 74 A C -1.644 175.760 177.584 -0.301 0.000 1.170 74 A CA -0.605 51.343 52.037 -0.148 0.000 0.810 74 A CB 1.013 19.976 19.000 -0.062 0.000 1.198 74 A HN 0.528 nan 8.150 nan 0.000 0.484 75 V N 3.189 122.949 119.914 -0.257 0.000 2.709 75 V HA 0.407 4.526 4.120 -0.002 0.000 0.308 75 V C -2.621 173.360 176.094 -0.188 0.000 1.062 75 V CA -1.995 60.168 62.300 -0.228 0.000 0.901 75 V CB 2.039 33.748 31.823 -0.190 0.000 1.003 75 V HN 0.770 nan 8.190 nan 0.000 0.425 76 P HA 0.066 nan 4.420 nan 0.000 0.264 76 P C -0.656 176.511 177.300 -0.222 0.000 1.193 76 P CA 0.081 62.987 63.100 -0.322 0.000 0.763 76 P CB 0.292 31.658 31.700 -0.557 0.000 0.810 77 D N 4.068 124.412 120.400 -0.092 0.000 2.470 77 D HA 0.091 4.730 4.640 -0.002 0.000 0.226 77 D C -0.269 176.046 176.300 0.025 0.000 1.196 77 D CA 0.278 54.269 54.000 -0.014 0.000 0.979 77 D CB -0.329 40.464 40.800 -0.011 0.000 1.059 77 D HN 0.330 nan 8.370 nan 0.000 0.515 78 Q N 0.013 119.871 119.800 0.096 0.000 3.011 78 Q HA 0.179 4.518 4.340 -0.002 0.000 0.299 78 Q C -1.072 175.066 176.000 0.231 0.000 0.891 78 Q CA -1.222 54.665 55.803 0.139 0.000 0.792 78 Q CB -0.350 28.462 28.738 0.123 0.000 1.601 78 Q HN 0.185 nan 8.270 nan 0.000 0.462 79 T N -0.829 113.795 114.554 0.118 0.000 2.888 79 T HA 0.502 4.851 4.350 -0.002 0.000 0.301 79 T C 0.602 175.226 174.700 -0.127 0.000 1.001 79 T CA 0.451 62.565 62.100 0.023 0.000 1.147 79 T CB 0.704 69.573 68.868 0.000 0.000 0.931 79 T HN 0.753 nan 8.240 nan 0.000 0.541 80 G N 3.263 111.831 108.800 -0.388 0.000 2.945 80 G HA2 0.641 4.600 3.960 -0.002 0.000 0.156 80 G HA3 0.641 4.600 3.960 -0.002 0.000 0.156 80 G C -2.318 172.395 174.900 -0.313 0.000 1.375 80 G CA -1.278 43.347 45.100 -0.791 0.000 1.039 80 G HN 0.691 nan 8.290 nan 0.000 0.586 81 P HA 0.275 nan 4.420 nan 0.000 0.271 81 P C -0.646 176.498 177.300 -0.261 0.000 1.216 81 P CA 0.044 63.001 63.100 -0.239 0.000 0.776 81 P CB 0.546 32.201 31.700 -0.076 0.000 0.881 82 H N 2.577 121.680 119.070 0.057 0.000 2.496 82 H HA 0.305 4.860 4.556 -0.002 0.000 0.342 82 H C -2.093 173.285 175.328 0.083 0.000 1.170 82 H CA -2.058 54.021 56.048 0.052 0.000 1.274 82 H CB 0.409 30.203 29.762 0.054 0.000 1.538 82 H HN 0.340 nan 8.280 nan 0.000 0.542 83 P HA 0.267 nan 4.420 nan 0.000 0.274 83 P C -0.909 176.574 177.300 0.305 0.000 1.237 83 P CA -0.351 62.882 63.100 0.222 0.000 0.793 83 P CB 1.047 32.886 31.700 0.232 0.000 0.977 84 A N 2.120 125.090 122.820 0.249 0.000 2.423 84 A HA 0.792 5.111 4.320 -0.002 0.000 0.304 84 A C -1.107 176.535 177.584 0.097 0.000 1.104 84 A CA -0.826 51.346 52.037 0.225 0.000 0.757 84 A CB 1.164 20.283 19.000 0.198 0.000 1.313 84 A HN 0.476 nan 8.150 nan 0.000 0.423 85 L N 1.142 122.384 121.223 0.031 0.000 2.408 85 L HA 0.558 4.897 4.340 -0.002 0.000 0.268 85 L C -1.109 175.680 176.870 -0.135 0.000 0.986 85 L CA -0.983 53.755 54.840 -0.170 0.000 0.820 85 L CB 2.229 44.007 42.059 -0.468 0.000 1.303 85 L HN 0.427 nan 8.230 nan 0.000 0.411 86 V N 3.067 122.856 119.914 -0.209 0.000 2.347 86 V HA 0.432 4.551 4.120 -0.002 0.000 0.280 86 V C 0.007 175.729 176.094 -0.621 0.000 1.021 86 V CA -0.540 61.573 62.300 -0.311 0.000 0.847 86 V CB 1.525 33.184 31.823 -0.273 0.000 0.990 86 V HN 0.691 nan 8.190 nan 0.000 0.444 87 R N 4.590 124.720 120.500 -0.617 0.000 2.346 87 R HA 0.599 4.938 4.340 -0.002 0.000 0.311 87 R C -1.579 174.344 176.300 -0.628 0.000 0.983 87 R CA -0.419 55.359 56.100 -0.538 0.000 0.880 87 R CB 0.926 31.051 30.300 -0.293 0.000 1.100 87 R HN 0.507 nan 8.270 nan 0.000 0.453 88 F N 3.756 123.665 119.950 -0.068 0.000 2.458 88 F HA 0.289 4.815 4.527 -0.001 0.000 0.336 88 F C 0.433 176.222 175.800 -0.017 0.000 1.114 88 F CA -0.899 57.050 58.000 -0.086 0.000 0.987 88 F CB 1.250 40.195 39.000 -0.093 0.000 1.130 88 F HN 0.670 nan 8.300 nan 0.000 0.458 89 H N 0.268 119.454 119.070 0.194 0.000 2.508 89 H HA 0.699 5.254 4.556 -0.002 0.000 0.358 89 H C 0.331 175.772 175.328 0.189 0.000 1.212 89 H CA -0.989 55.156 56.048 0.161 0.000 1.356 89 H CB 0.400 30.228 29.762 0.109 0.000 1.525 89 H HN 0.725 nan 8.280 nan 0.000 0.578 90 G N -0.385 108.659 108.800 0.407 0.000 2.606 90 G HA2 0.082 4.041 3.960 -0.002 0.000 0.252 90 G HA3 0.082 4.041 3.960 -0.002 0.000 0.252 90 G C -1.027 174.123 174.900 0.416 0.000 1.206 90 G CA -0.731 44.586 45.100 0.362 0.000 0.861 90 G HN 0.751 nan 8.290 nan 0.000 0.561 91 Y N 0.875 121.294 120.300 0.198 0.000 2.804 91 Y HA -0.079 4.471 4.550 -0.002 0.000 0.338 91 Y C 1.402 177.412 175.900 0.184 0.000 1.252 91 Y CA 1.075 59.275 58.100 0.168 0.000 1.576 91 Y CB -0.027 38.468 38.460 0.060 0.000 1.223 91 Y HN 0.843 nan 8.280 nan 0.000 0.536 92 N N 2.845 121.417 118.700 -0.213 0.000 2.693 92 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 92 N C -0.635 174.891 175.510 0.027 0.000 1.119 92 N CA 1.166 54.147 53.050 -0.116 0.000 0.717 92 N CB -1.081 37.401 38.487 -0.010 0.000 1.071 92 N HN 0.698 nan 8.380 nan 0.000 0.555 93 A N -1.028 121.855 122.820 0.106 0.000 2.701 93 A HA 0.475 4.795 4.320 -0.002 0.000 0.297 93 A C 0.332 178.022 177.584 0.177 0.000 1.197 93 A CA 0.219 52.388 52.037 0.220 0.000 0.963 93 A CB 0.358 19.532 19.000 0.290 0.000 1.175 93 A HN 0.337 nan 8.150 nan 0.000 0.531 94 S N 0.151 115.779 115.700 -0.119 0.000 2.456 94 S HA 0.681 5.150 4.470 -0.002 0.000 0.316 94 S C -1.447 173.086 174.600 -0.111 0.000 1.089 94 S CA -0.247 57.830 58.200 -0.204 0.000 1.101 94 S CB 0.186 62.894 63.200 -0.820 0.000 0.995 94 S HN 0.298 nan 8.310 nan 0.000 0.468 95 Y N 2.411 122.676 120.300 -0.057 0.000 2.341 95 Y HA 0.320 4.869 4.550 -0.002 0.000 0.338 95 Y C 0.467 176.375 175.900 0.014 0.000 0.965 95 Y CA -1.105 56.992 58.100 -0.005 0.000 1.108 95 Y CB 1.117 39.595 38.460 0.030 0.000 1.180 95 Y HN 0.661 nan 8.280 nan 0.000 0.458 96 D N 2.518 123.002 120.400 0.141 0.000 2.701 96 D HA -0.179 4.460 4.640 -0.002 0.000 0.235 96 D C 1.321 177.727 176.300 0.176 0.000 1.155 96 D CA 1.745 55.831 54.000 0.142 0.000 0.649 96 D CB -1.012 39.863 40.800 0.126 0.000 1.050 96 D HN 1.100 nan 8.370 nan 0.000 0.425 97 G N -0.816 108.061 108.800 0.128 0.000 2.269 97 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.277 97 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.277 97 G C 1.151 176.153 174.900 0.171 0.000 1.008 97 G CA 1.014 46.206 45.100 0.154 0.000 0.774 97 G HN 1.612 nan 8.290 nan 0.000 0.511 98 G N -0.748 108.112 108.800 0.100 0.000 2.379 98 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.297 98 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.297 98 G C 1.173 176.071 174.900 -0.002 0.000 1.004 98 G CA 0.863 46.008 45.100 0.075 0.000 0.921 98 G HN 1.514 nan 8.290 nan 0.000 0.511 99 I N -0.838 119.626 120.570 -0.177 0.000 2.264 99 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 99 I C 2.485 178.380 176.117 -0.370 0.000 1.111 99 I CA 1.717 62.745 61.300 -0.453 0.000 1.382 99 I CB -0.064 37.368 38.000 -0.946 0.000 1.060 99 I HN 0.446 nan 8.210 nan 0.000 0.418 100 H N 0.623 119.658 119.070 -0.058 0.000 2.421 100 H HA -0.146 4.409 4.556 -0.002 0.000 0.298 100 H C 1.736 177.036 175.328 -0.047 0.000 1.087 100 H CA 1.569 57.608 56.048 -0.016 0.000 1.330 100 H CB -0.425 29.368 29.762 0.052 0.000 1.388 100 H HN 0.493 nan 8.280 nan 0.000 0.526 101 D N 0.565 121.017 120.400 0.087 0.000 2.123 101 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 101 D C 2.337 178.728 176.300 0.152 0.000 0.976 101 D CA 0.333 54.378 54.000 0.075 0.000 0.831 101 D CB 0.215 41.103 40.800 0.147 0.000 0.974 101 D HN 0.204 nan 8.370 nan 0.000 0.469 102 I N 1.341 121.994 120.570 0.138 0.000 2.127 102 I HA -0.210 3.959 4.170 -0.002 0.000 0.241 102 I C 2.698 178.879 176.117 0.105 0.000 1.075 102 I CA 0.849 62.252 61.300 0.171 0.000 1.334 102 I CB -1.376 36.670 38.000 0.076 0.000 1.040 102 I HN -0.094 nan 8.210 nan 0.000 0.405 103 V N 1.717 121.576 119.914 -0.091 0.000 2.332 103 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 103 V C 2.320 178.402 176.094 -0.020 0.000 1.055 103 V CA 1.808 64.014 62.300 -0.158 0.000 1.038 103 V CB -0.895 30.648 31.823 -0.468 0.000 0.651 103 V HN 0.435 nan 8.190 nan 0.000 0.450 104 N N -1.023 117.676 118.700 -0.002 0.000 2.166 104 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 104 N C 1.602 177.188 175.510 0.127 0.000 1.019 104 N CA 1.522 54.574 53.050 0.003 0.000 0.856 104 N CB -0.371 38.064 38.487 -0.087 0.000 0.993 104 N HN 0.629 nan 8.380 nan 0.000 0.426 105 W N 1.691 123.093 121.300 0.170 0.000 2.358 105 W HA -0.067 4.592 4.660 -0.001 0.000 0.303 105 W C 2.552 179.232 176.519 0.268 0.000 1.208 105 W CA 1.230 58.709 57.345 0.223 0.000 1.274 105 W CB -0.291 29.231 29.460 0.103 0.000 1.138 105 W HN 0.047 nan 8.180 nan 0.000 0.515 106 A N -0.024 123.013 122.820 0.362 0.000 1.940 106 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 106 A C 1.871 179.519 177.584 0.106 0.000 1.176 106 A CA 1.377 53.525 52.037 0.185 0.000 0.631 106 A CB -1.040 17.988 19.000 0.046 0.000 0.814 106 A HN 0.320 nan 8.150 nan 0.000 0.446 107 L N -1.079 120.190 121.223 0.077 0.000 2.456 107 L HA -0.120 4.219 4.340 -0.002 0.000 0.224 107 L C 1.848 178.671 176.870 -0.078 0.000 1.148 107 L CA 0.639 55.460 54.840 -0.031 0.000 0.825 107 L CB -0.428 41.581 42.059 -0.082 0.000 0.937 107 L HN 0.501 nan 8.230 nan 0.000 0.450 108 H N -0.579 118.547 119.070 0.093 0.000 2.539 108 H HA 0.131 4.686 4.556 -0.001 0.000 0.269 108 H C 1.464 176.767 175.328 -0.042 0.000 0.980 108 H CA 0.850 56.966 56.048 0.113 0.000 1.152 108 H CB 0.802 30.756 29.762 0.321 0.000 1.407 108 H HN 0.414 nan 8.280 nan 0.000 0.564 109 G N 0.441 109.239 108.800 -0.003 0.000 2.148 109 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.203 109 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.203 109 G C -0.656 174.074 174.900 -0.283 0.000 0.993 109 G CA -0.418 44.562 45.100 -0.199 0.000 0.661 109 G HN 0.279 nan 8.290 nan 0.000 0.518 110 Y N 0.465 120.851 120.300 0.143 0.000 2.377 110 Y HA 0.681 5.231 4.550 -0.001 0.000 0.339 110 Y C 0.623 176.580 175.900 0.095 0.000 1.011 110 Y CA -0.546 57.634 58.100 0.134 0.000 1.093 110 Y CB 1.957 40.512 38.460 0.158 0.000 1.201 110 Y HN 0.429 nan 8.280 nan 0.000 0.455 111 A N 2.743 125.726 122.820 0.272 0.000 2.395 111 A HA 0.520 4.839 4.320 -0.002 0.000 0.286 111 A C -0.241 177.534 177.584 0.318 0.000 1.193 111 A CA -0.168 52.005 52.037 0.228 0.000 0.852 111 A CB -0.539 18.669 19.000 0.346 0.000 1.118 111 A HN 0.703 nan 8.150 nan 0.000 0.524 112 T N 2.541 117.255 114.554 0.266 0.000 2.829 112 T HA 0.555 4.904 4.350 -0.002 0.000 0.280 112 T C -1.036 173.956 174.700 0.486 0.000 0.999 112 T CA -0.133 62.142 62.100 0.292 0.000 0.983 112 T CB 0.907 69.898 68.868 0.205 0.000 0.968 112 T HN 0.485 nan 8.240 nan 0.000 0.446 113 F N 2.165 122.248 119.950 0.222 0.000 2.507 113 F HA 0.640 5.166 4.527 -0.002 0.000 0.328 113 F C 0.125 175.947 175.800 0.036 0.000 1.136 113 F CA -1.162 56.970 58.000 0.219 0.000 0.930 113 F CB 1.234 40.319 39.000 0.142 0.000 1.166 113 F HN 0.650 nan 8.300 nan 0.000 0.436 114 G N 7.665 116.163 108.800 -0.503 0.000 2.696 114 G HA2 0.304 4.263 3.960 -0.002 0.000 0.329 114 G HA3 0.304 4.263 3.960 -0.002 0.000 0.329 114 G C -0.274 174.107 174.900 -0.866 0.000 0.973 114 G CA -0.682 44.106 45.100 -0.520 0.000 1.257 114 G HN 0.783 nan 8.290 nan 0.000 0.456 115 M N 2.968 121.942 119.600 -1.042 0.000 2.239 115 M HA 0.259 4.738 4.480 -0.002 0.000 0.348 115 M C -0.589 175.624 176.300 -0.146 0.000 1.239 115 M CA 0.122 55.045 55.300 -0.628 0.000 1.114 115 M CB 0.409 32.943 32.600 -0.111 0.000 1.641 115 M HN 0.185 nan 8.290 nan 0.000 0.453 116 L N 5.918 127.118 121.223 -0.039 0.000 2.275 116 L HA 0.373 4.712 4.340 -0.002 0.000 0.288 116 L C -0.529 176.400 176.870 0.097 0.000 1.046 116 L CA -1.048 53.868 54.840 0.128 0.000 0.805 116 L CB 1.358 43.434 42.059 0.029 0.000 1.193 116 L HN 0.451 nan 8.230 nan 0.000 0.426 117 V N 4.159 124.152 119.914 0.131 0.000 2.479 117 V HA 0.084 4.203 4.120 -0.002 0.000 0.281 117 V C 0.786 176.833 176.094 -0.078 0.000 1.031 117 V CA -0.551 61.725 62.300 -0.040 0.000 1.038 117 V CB 0.247 31.973 31.823 -0.160 0.000 0.981 117 V HN 0.729 nan 8.190 nan 0.000 0.478 118 R N 4.353 124.791 120.500 -0.103 0.000 3.411 118 R HA -0.107 4.232 4.340 -0.002 0.000 0.241 118 R C 1.482 177.751 176.300 -0.053 0.000 0.689 118 R CA 0.908 56.964 56.100 -0.074 0.000 1.022 118 R CB -0.757 29.475 30.300 -0.114 0.000 0.958 118 R HN 1.243 nan 8.270 nan 0.000 0.361 119 G N 1.916 110.715 108.800 -0.001 0.000 2.189 119 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.267 119 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.267 119 G C 0.645 175.536 174.900 -0.015 0.000 0.975 119 G CA 0.941 46.092 45.100 0.084 0.000 0.644 119 G HN 0.660 nan 8.290 nan 0.000 0.537 120 Q N -1.050 118.580 119.800 -0.283 0.000 2.093 120 Q HA 0.376 4.715 4.340 -0.002 0.000 0.234 120 Q C 2.747 178.636 176.000 -0.185 0.000 0.988 120 Q CA 0.386 55.941 55.803 -0.414 0.000 0.855 120 Q CB -0.371 28.014 28.738 -0.589 0.000 1.026 120 Q HN 0.386 nan 8.270 nan 0.000 0.506 121 G N -0.307 108.389 108.800 -0.174 0.000 2.534 121 G HA2 0.271 4.230 3.960 -0.002 0.000 0.217 121 G HA3 0.271 4.230 3.960 -0.002 0.000 0.217 121 G C 0.409 175.241 174.900 -0.114 0.000 1.128 121 G CA 0.775 45.726 45.100 -0.248 0.000 0.784 121 G HN 0.512 nan 8.290 nan 0.000 0.542 122 G N -2.164 106.600 108.800 -0.059 0.000 2.344 122 G HA2 0.500 4.459 3.960 -0.002 0.000 0.282 122 G HA3 0.500 4.459 3.960 -0.002 0.000 0.282 122 G C -0.547 174.330 174.900 -0.038 0.000 1.281 122 G CA 0.267 45.335 45.100 -0.052 0.000 0.877 122 G HN 1.055 nan 8.290 nan 0.000 0.494 123 S N -1.336 114.334 115.700 -0.050 0.000 3.377 123 S HA -0.081 4.388 4.470 -0.002 0.000 0.846 123 S C -0.142 174.440 174.600 -0.031 0.000 1.142 123 S CA 0.798 58.965 58.200 -0.055 0.000 1.051 123 S CB -0.329 62.835 63.200 -0.059 0.000 0.704 123 S HN 1.233 nan 8.310 nan 0.000 0.286 124 E N 0.541 120.721 120.200 -0.034 0.000 2.277 124 E HA 0.484 4.833 4.350 -0.002 0.000 0.274 124 E C -1.022 175.580 176.600 0.003 0.000 1.022 124 E CA -0.570 55.826 56.400 -0.008 0.000 0.853 124 E CB 1.002 30.694 29.700 -0.012 0.000 1.086 124 E HN 0.477 nan 8.360 nan 0.000 0.397 125 D N 2.539 122.958 120.400 0.032 0.000 2.440 125 D HA 0.113 4.752 4.640 -0.002 0.000 0.252 125 D C 0.436 176.762 176.300 0.044 0.000 1.180 125 D CA -0.399 53.629 54.000 0.046 0.000 0.894 125 D CB 1.352 42.215 40.800 0.105 0.000 1.111 125 D HN 0.481 nan 8.370 nan 0.000 0.544 126 T N -0.486 114.081 114.554 0.020 0.000 3.043 126 T HA 0.007 4.356 4.350 -0.002 0.000 0.263 126 T C 1.002 175.708 174.700 0.010 0.000 1.094 126 T CA 0.069 62.175 62.100 0.009 0.000 1.127 126 T CB -0.341 68.520 68.868 -0.011 0.000 0.905 126 T HN 0.334 nan 8.240 nan 0.000 0.490 127 S N 2.147 117.859 115.700 0.021 0.000 2.575 127 S HA 0.270 4.739 4.470 -0.002 0.000 0.295 127 S C 0.341 174.969 174.600 0.046 0.000 1.267 127 S CA -0.907 57.315 58.200 0.036 0.000 1.074 127 S CB -0.008 63.237 63.200 0.075 0.000 0.829 127 S HN 0.269 nan 8.310 nan 0.000 0.497 128 V N 3.538 123.475 119.914 0.037 0.000 3.096 128 V HA 0.169 4.288 4.120 -0.002 0.000 0.306 128 V C 0.973 177.098 176.094 0.051 0.000 1.088 128 V CA -0.280 62.044 62.300 0.041 0.000 1.129 128 V CB 0.989 32.832 31.823 0.033 0.000 1.014 128 V HN 1.005 nan 8.190 nan 0.000 0.486 129 T N 5.321 119.909 114.554 0.057 0.000 2.832 129 T HA 0.268 4.617 4.350 -0.002 0.000 0.313 129 T C -1.434 173.311 174.700 0.076 0.000 1.035 129 T CA -0.652 61.491 62.100 0.072 0.000 0.950 129 T CB 1.223 70.154 68.868 0.104 0.000 0.984 129 T HN 0.630 nan 8.240 nan 0.000 0.486 130 P HA 0.026 nan 4.420 nan 0.000 0.216 130 P C 0.860 178.208 177.300 0.080 0.000 1.157 130 P CA 0.948 64.091 63.100 0.070 0.000 0.880 130 P CB 0.223 31.965 31.700 0.071 0.000 0.791 131 G N -3.037 105.830 108.800 0.111 0.000 2.570 131 G HA2 0.491 4.450 3.960 -0.002 0.000 0.310 131 G HA3 0.491 4.450 3.960 -0.002 0.000 0.310 131 G C -0.659 174.335 174.900 0.157 0.000 1.266 131 G CA -0.234 44.934 45.100 0.113 0.000 0.825 131 G HN 0.216 nan 8.290 nan 0.000 0.483 132 G N -1.101 107.770 108.800 0.119 0.000 2.614 132 G HA2 0.572 4.531 3.960 -0.002 0.000 0.239 132 G HA3 0.572 4.531 3.960 -0.002 0.000 0.239 132 G C -0.118 174.932 174.900 0.251 0.000 1.240 132 G CA 0.985 46.138 45.100 0.088 0.000 0.842 132 G HN 1.654 nan 8.290 nan 0.000 0.584 133 H N -2.069 117.089 119.070 0.147 0.000 2.967 133 H HA 0.678 5.233 4.556 -0.002 0.000 0.318 133 H C -0.156 175.252 175.328 0.133 0.000 1.375 133 H CA -0.503 55.681 56.048 0.227 0.000 1.132 133 H CB 0.615 30.399 29.762 0.037 0.000 1.848 133 H HN 0.785 nan 8.280 nan 0.000 0.524 134 A N 1.133 124.127 122.820 0.290 0.000 2.366 134 A HA 0.347 4.666 4.320 -0.002 0.000 0.249 134 A C 0.126 177.748 177.584 0.063 0.000 1.084 134 A CA -0.678 51.431 52.037 0.119 0.000 0.794 134 A CB 0.031 19.115 19.000 0.139 0.000 1.034 134 A HN 0.820 nan 8.150 nan 0.000 0.491 135 L N 1.682 122.886 121.223 -0.032 0.000 2.615 135 L HA 0.408 4.747 4.340 -0.002 0.000 0.271 135 L C 0.752 177.589 176.870 -0.055 0.000 1.183 135 L CA 1.376 56.167 54.840 -0.081 0.000 0.933 135 L CB -0.639 41.373 42.059 -0.077 0.000 1.199 135 L HN 1.277 nan 8.230 nan 0.000 0.487 136 G N 4.238 112.942 108.800 -0.160 0.000 2.347 136 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.341 136 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.341 136 G C -0.388 174.304 174.900 -0.346 0.000 1.287 136 G CA -0.235 44.717 45.100 -0.246 0.000 0.984 136 G HN 0.600 nan 8.290 nan 0.000 0.526 137 W N -0.186 121.071 121.300 -0.071 0.000 2.872 137 W HA 0.128 4.787 4.660 -0.001 0.000 0.266 137 W C 2.473 178.760 176.519 -0.388 0.000 1.276 137 W CA 0.607 57.644 57.345 -0.513 0.000 1.471 137 W CB -0.310 28.574 29.460 -0.960 0.000 1.071 137 W HN 0.364 nan 8.180 nan 0.000 0.619 138 M N 0.372 120.087 119.600 0.192 0.000 2.255 138 M HA -0.137 4.342 4.480 -0.002 0.000 0.259 138 M C 1.567 177.923 176.300 0.093 0.000 1.071 138 M CA 1.999 57.421 55.300 0.203 0.000 1.074 138 M CB -2.031 30.678 32.600 0.181 0.000 1.384 138 M HN -0.019 nan 8.290 nan 0.000 0.415 139 T N -3.788 110.716 114.554 -0.083 0.000 3.182 139 T HA 0.193 4.542 4.350 -0.002 0.000 0.277 139 T C 0.405 174.907 174.700 -0.329 0.000 1.013 139 T CA -0.486 61.478 62.100 -0.226 0.000 0.900 139 T CB 0.299 68.914 68.868 -0.422 0.000 1.098 139 T HN 0.211 nan 8.240 nan 0.000 0.543 140 K N 1.758 121.876 120.400 -0.470 0.000 2.378 140 K HA 0.393 4.712 4.320 -0.002 0.000 0.288 140 K C 1.205 177.700 176.600 -0.176 0.000 1.057 140 K CA 0.754 56.689 56.287 -0.586 0.000 0.971 140 K CB -0.432 31.731 32.500 -0.562 0.000 0.975 140 K HN 0.450 nan 8.250 nan 0.000 0.475 141 G N 4.677 113.430 108.800 -0.078 0.000 2.225 141 G HA2 -0.268 3.692 3.960 -0.002 0.000 0.267 141 G HA3 -0.268 3.692 3.960 -0.002 0.000 0.267 141 G C 0.482 175.450 174.900 0.113 0.000 1.024 141 G CA 0.376 45.501 45.100 0.041 0.000 0.784 141 G HN 0.814 nan 8.290 nan 0.000 0.507 142 I N -0.500 120.087 120.570 0.028 0.000 2.756 142 I HA 0.042 4.211 4.170 -0.002 0.000 0.262 142 I C 2.186 178.230 176.117 -0.122 0.000 1.225 142 I CA 0.694 61.933 61.300 -0.102 0.000 1.472 142 I CB 0.031 37.803 38.000 -0.380 0.000 1.094 142 I HN 0.366 nan 8.210 nan 0.000 0.454 143 L N -0.306 120.906 121.223 -0.020 0.000 2.610 143 L HA 0.059 4.398 4.340 -0.002 0.000 0.232 143 L C 0.594 177.472 176.870 0.013 0.000 1.149 143 L CA 0.163 55.018 54.840 0.025 0.000 0.872 143 L CB -0.374 41.735 42.059 0.083 0.000 0.992 143 L HN 0.155 nan 8.230 nan 0.000 0.447 144 S N -0.580 115.122 115.700 0.003 0.000 2.562 144 S HA 0.186 4.655 4.470 -0.002 0.000 0.274 144 S C 0.667 175.259 174.600 -0.013 0.000 1.160 144 S CA -0.888 57.304 58.200 -0.013 0.000 0.933 144 S CB 1.331 64.538 63.200 0.011 0.000 1.100 144 S HN 0.331 nan 8.310 nan 0.000 0.468 145 K N 2.502 122.810 120.400 -0.154 0.000 2.209 145 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 145 K C 0.463 177.058 176.600 -0.008 0.000 1.048 145 K CA 1.585 57.715 56.287 -0.262 0.000 0.940 145 K CB -0.206 31.533 32.500 -1.269 0.000 0.729 145 K HN 0.502 nan 8.250 nan 0.000 0.451 146 D N 1.382 121.800 120.400 0.030 0.000 2.183 146 D HA -0.089 4.550 4.640 -0.002 0.000 0.203 146 D C 1.833 178.254 176.300 0.202 0.000 0.969 146 D CA 1.944 56.053 54.000 0.182 0.000 0.842 146 D CB 0.092 40.963 40.800 0.118 0.000 0.957 146 D HN 0.555 nan 8.370 nan 0.000 0.484 147 T N -2.405 112.240 114.554 0.151 0.000 3.044 147 T HA -0.046 4.303 4.350 -0.002 0.000 0.250 147 T C 0.847 175.631 174.700 0.140 0.000 1.081 147 T CA -0.471 61.712 62.100 0.139 0.000 1.040 147 T CB -0.388 68.537 68.868 0.096 0.000 0.962 147 T HN -0.088 nan 8.240 nan 0.000 0.506 148 Y N 2.322 122.614 120.300 -0.012 0.000 2.712 148 Y HA 0.135 4.684 4.550 -0.001 0.000 0.333 148 Y C 1.379 177.189 175.900 -0.150 0.000 1.225 148 Y CA -1.847 56.168 58.100 -0.141 0.000 1.499 148 Y CB 0.116 38.369 38.460 -0.345 0.000 1.288 148 Y HN 0.205 nan 8.280 nan 0.000 0.575 149 Y N 5.015 124.757 120.300 -0.930 0.000 2.069 149 Y HA -0.384 4.165 4.550 -0.002 0.000 0.278 149 Y C 1.445 176.883 175.900 -0.771 0.000 1.175 149 Y CA 2.381 60.003 58.100 -0.797 0.000 1.134 149 Y CB -0.734 37.211 38.460 -0.858 0.000 0.965 149 Y HN 0.746 nan 8.280 nan 0.000 0.498 150 Y N 0.370 120.033 120.300 -1.061 0.000 2.639 150 Y HA -0.072 4.477 4.550 -0.002 0.000 0.297 150 Y C 2.598 178.194 175.900 -0.508 0.000 1.151 150 Y CA 1.131 58.767 58.100 -0.774 0.000 1.335 150 Y CB -0.487 37.568 38.460 -0.675 0.000 0.994 150 Y HN 0.158 nan 8.280 nan 0.000 0.548 151 R N -0.053 120.334 120.500 -0.188 0.000 2.062 151 R HA -0.115 4.225 4.340 -0.002 0.000 0.231 151 R C 2.522 178.797 176.300 -0.042 0.000 1.136 151 R CA 1.455 57.679 56.100 0.207 0.000 0.948 151 R CB -0.773 29.645 30.300 0.196 0.000 0.845 151 R HN 0.410 nan 8.270 nan 0.000 0.430 152 G N 0.170 108.893 108.800 -0.130 0.000 2.418 152 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 152 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 152 G C 1.443 176.335 174.900 -0.013 0.000 1.158 152 G CA 0.920 46.016 45.100 -0.008 0.000 0.771 152 G HN 0.233 nan 8.290 nan 0.000 0.545 153 V N 0.058 119.887 119.914 -0.142 0.000 2.287 153 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 153 V C 2.468 178.692 176.094 0.217 0.000 1.053 153 V CA 1.526 63.802 62.300 -0.040 0.000 1.027 153 V CB -0.750 30.985 31.823 -0.146 0.000 0.646 153 V HN 0.359 nan 8.190 nan 0.000 0.447 154 Y N 0.147 120.494 120.300 0.078 0.000 2.128 154 Y HA -0.163 4.386 4.550 -0.002 0.000 0.284 154 Y C 2.340 178.254 175.900 0.024 0.000 1.154 154 Y CA 0.953 59.088 58.100 0.059 0.000 1.149 154 Y CB -0.909 37.660 38.460 0.182 0.000 0.976 154 Y HN 0.165 nan 8.280 nan 0.000 0.505 155 L N -0.558 120.799 121.223 0.224 0.000 2.046 155 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 155 L C 2.032 178.992 176.870 0.150 0.000 1.077 155 L CA 1.405 56.320 54.840 0.125 0.000 0.747 155 L CB -0.611 41.459 42.059 0.018 0.000 0.896 155 L HN 0.113 nan 8.230 nan 0.000 0.432 156 D N 0.518 121.028 120.400 0.184 0.000 2.123 156 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 156 D C 2.237 178.721 176.300 0.307 0.000 0.992 156 D CA 1.579 55.741 54.000 0.270 0.000 0.833 156 D CB -0.060 40.865 40.800 0.208 0.000 0.954 156 D HN 0.332 nan 8.370 nan 0.000 0.455 157 A N 0.583 123.531 122.820 0.214 0.000 1.902 157 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 157 A C 2.552 180.235 177.584 0.164 0.000 1.181 157 A CA 1.210 53.386 52.037 0.231 0.000 0.623 157 A CB -0.676 18.241 19.000 -0.137 0.000 0.818 157 A HN 0.153 nan 8.150 nan 0.000 0.443 158 V N 0.048 120.002 119.914 0.067 0.000 2.270 158 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 158 V C 2.668 178.750 176.094 -0.021 0.000 1.043 158 V CA 2.280 64.586 62.300 0.010 0.000 1.014 158 V CB -0.783 31.035 31.823 -0.009 0.000 0.645 158 V HN 0.637 nan 8.190 nan 0.000 0.447 159 R N 1.288 121.787 120.500 -0.001 0.000 2.105 159 R HA -0.143 4.196 4.340 -0.002 0.000 0.239 159 R C 2.110 178.187 176.300 -0.371 0.000 1.135 159 R CA 2.002 58.029 56.100 -0.121 0.000 0.967 159 R CB -1.136 29.183 30.300 0.032 0.000 0.861 159 R HN 0.453 nan 8.270 nan 0.000 0.442 160 A N 0.509 123.194 122.820 -0.226 0.000 1.892 160 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 160 A C 2.332 179.740 177.584 -0.294 0.000 1.188 160 A CA 1.787 53.650 52.037 -0.291 0.000 0.631 160 A CB -0.723 18.432 19.000 0.257 0.000 0.822 160 A HN 0.376 nan 8.150 nan 0.000 0.447 161 L N -0.686 120.454 121.223 -0.139 0.000 2.083 161 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 161 L C 2.619 179.344 176.870 -0.242 0.000 1.083 161 L CA 1.675 56.427 54.840 -0.147 0.000 0.752 161 L CB -0.623 41.398 42.059 -0.064 0.000 0.899 161 L HN 0.494 nan 8.230 nan 0.000 0.433 162 E N -0.423 119.625 120.200 -0.254 0.000 2.077 162 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 162 E C 2.269 178.634 176.600 -0.392 0.000 0.989 162 E CA 1.356 57.597 56.400 -0.266 0.000 0.800 162 E CB -0.158 29.411 29.700 -0.218 0.000 0.746 162 E HN 0.292 nan 8.360 nan 0.000 0.452 163 V N 1.804 121.387 119.914 -0.551 0.000 2.270 163 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 163 V C 2.312 177.756 176.094 -1.083 0.000 1.043 163 V CA 1.240 63.083 62.300 -0.761 0.000 1.014 163 V CB -0.391 30.888 31.823 -0.908 0.000 0.645 163 V HN 0.249 nan 8.190 nan 0.000 0.447 164 I N 0.126 120.144 120.570 -0.920 0.000 2.118 164 I HA -0.331 3.838 4.170 -0.002 0.000 0.241 164 I C 2.609 178.380 176.117 -0.576 0.000 1.070 164 I CA 1.998 62.786 61.300 -0.852 0.000 1.327 164 I CB -1.404 36.370 38.000 -0.376 0.000 1.034 164 I HN 0.487 nan 8.210 nan 0.000 0.405 165 Q N 0.908 120.483 119.800 -0.375 0.000 2.173 165 Q HA -0.248 4.092 4.340 -0.002 0.000 0.208 165 Q C 2.194 178.061 176.000 -0.222 0.000 0.989 165 Q CA 2.750 58.410 55.803 -0.239 0.000 0.872 165 Q CB -0.038 28.580 28.738 -0.199 0.000 0.909 165 Q HN 0.626 nan 8.270 nan 0.000 0.420 166 S N -0.686 114.827 115.700 -0.312 0.000 2.555 166 S HA -0.015 4.454 4.470 -0.002 0.000 0.230 166 S C 0.279 174.863 174.600 -0.026 0.000 0.978 166 S CA -0.282 57.803 58.200 -0.191 0.000 0.934 166 S CB -0.189 62.881 63.200 -0.216 0.000 0.766 166 S HN 0.193 nan 8.310 nan 0.000 0.533 167 F N 3.467 123.347 119.950 -0.118 0.000 2.484 167 F HA 0.341 4.867 4.527 -0.001 0.000 0.360 167 F C -0.863 174.908 175.800 -0.048 0.000 1.101 167 F CA -2.965 54.983 58.000 -0.086 0.000 1.251 167 F CB 0.214 39.166 39.000 -0.081 0.000 1.132 167 F HN 0.026 nan 8.300 nan 0.000 0.570 168 P HA -0.190 nan 4.420 nan 0.000 0.217 168 P C 0.796 178.129 177.300 0.055 0.000 1.150 168 P CA 1.538 64.677 63.100 0.065 0.000 0.832 168 P CB 0.040 31.758 31.700 0.028 0.000 0.787 169 E N 0.500 120.749 120.200 0.082 0.000 2.416 169 E HA 0.063 4.412 4.350 -0.002 0.000 0.189 169 E C -0.109 176.569 176.600 0.130 0.000 1.091 169 E CA -0.086 56.360 56.400 0.076 0.000 0.889 169 E CB -0.599 29.176 29.700 0.126 0.000 1.015 169 E HN 0.083 nan 8.360 nan 0.000 0.479 170 V N 1.969 121.966 119.914 0.138 0.000 2.487 170 V HA 0.111 4.230 4.120 -0.002 0.000 0.298 170 V C -0.539 175.574 176.094 0.032 0.000 1.028 170 V CA -1.046 61.335 62.300 0.135 0.000 0.860 170 V CB 1.738 33.671 31.823 0.183 0.000 0.991 170 V HN 0.043 nan 8.190 nan 0.000 0.427 171 D N 4.364 124.777 120.400 0.021 0.000 2.402 171 D HA 0.057 4.696 4.640 -0.002 0.000 0.235 171 D C 1.481 177.716 176.300 -0.109 0.000 1.226 171 D CA -0.274 53.704 54.000 -0.036 0.000 0.918 171 D CB 1.047 41.861 40.800 0.024 0.000 1.043 171 D HN 0.707 nan 8.370 nan 0.000 0.506 172 E N 3.592 123.634 120.200 -0.263 0.000 2.393 172 E HA -0.245 4.104 4.350 -0.002 0.000 0.201 172 E C 0.264 176.672 176.600 -0.320 0.000 1.025 172 E CA 1.147 57.359 56.400 -0.314 0.000 0.856 172 E CB -0.369 29.108 29.700 -0.372 0.000 0.771 172 E HN 0.634 nan 8.360 nan 0.000 0.526 173 H N 0.634 119.710 119.070 0.010 0.000 2.539 173 H HA 0.310 4.865 4.556 -0.002 0.000 0.269 173 H C 0.367 175.708 175.328 0.021 0.000 0.980 173 H CA 0.085 56.138 56.048 0.008 0.000 1.152 173 H CB 0.408 30.174 29.762 0.006 0.000 1.407 173 H HN 0.114 nan 8.280 nan 0.000 0.564 174 R N 0.872 121.424 120.500 0.087 0.000 2.782 174 R HA 0.378 4.717 4.340 -0.002 0.000 0.293 174 R C -0.717 175.632 176.300 0.082 0.000 1.333 174 R CA -0.101 56.057 56.100 0.095 0.000 1.479 174 R CB 0.845 31.214 30.300 0.115 0.000 1.306 174 R HN 0.035 nan 8.270 nan 0.000 0.654 175 I N 0.338 120.934 120.570 0.043 0.000 2.404 175 I HA 0.484 4.654 4.170 -0.002 0.000 0.293 175 I C 0.515 176.633 176.117 0.001 0.000 0.992 175 I CA -0.759 60.555 61.300 0.023 0.000 1.149 175 I CB 2.134 40.128 38.000 -0.009 0.000 1.315 175 I HN 0.245 nan 8.210 nan 0.000 0.446 176 G N 4.604 113.386 108.800 -0.030 0.000 2.537 176 G HA2 0.711 4.671 3.960 -0.002 0.000 0.308 176 G HA3 0.711 4.671 3.960 -0.002 0.000 0.308 176 G C -1.079 173.769 174.900 -0.087 0.000 1.237 176 G CA -0.563 44.502 45.100 -0.057 0.000 0.968 176 G HN 0.480 nan 8.290 nan 0.000 0.481 177 V N -0.860 119.029 119.914 -0.042 0.000 2.487 177 V HA 0.848 4.967 4.120 -0.002 0.000 0.298 177 V C -0.164 175.920 176.094 -0.016 0.000 1.028 177 V CA -0.966 61.334 62.300 0.001 0.000 0.860 177 V CB 0.766 32.685 31.823 0.160 0.000 0.991 177 V HN 0.963 nan 8.190 nan 0.000 0.427 178 I N 1.336 121.862 120.570 -0.073 0.000 2.865 178 I HA 1.120 5.290 4.170 -0.002 0.000 0.302 178 I C -0.001 176.139 176.117 0.038 0.000 1.140 178 I CA -0.760 60.500 61.300 -0.066 0.000 1.021 178 I CB 2.396 40.253 38.000 -0.238 0.000 1.233 178 I HN 1.117 nan 8.210 nan 0.000 0.427 179 G N 1.570 110.408 108.800 0.065 0.000 2.355 179 G HA2 0.540 4.499 3.960 -0.002 0.000 0.296 179 G HA3 0.540 4.499 3.960 -0.002 0.000 0.296 179 G C -1.530 173.390 174.900 0.033 0.000 1.507 179 G CA -0.250 44.916 45.100 0.109 0.000 0.823 179 G HN 1.050 nan 8.290 nan 0.000 0.569 180 G N -0.882 107.942 108.800 0.041 0.000 2.448 180 G HA2 0.884 4.843 3.960 -0.002 0.000 0.324 180 G HA3 0.884 4.843 3.960 -0.002 0.000 0.324 180 G C 0.735 175.695 174.900 0.100 0.000 1.203 180 G CA 1.361 46.399 45.100 -0.103 0.000 0.954 180 G HN 2.388 nan 8.290 nan 0.000 0.480 181 A N 0.919 123.841 122.820 0.171 0.000 5.093 181 A HA -0.383 3.936 4.320 -0.002 0.000 0.329 181 A C 2.043 179.809 177.584 0.304 0.000 1.836 181 A CA 2.407 54.684 52.037 0.400 0.000 0.707 181 A CB -1.684 17.611 19.000 0.491 0.000 1.389 181 A HN 1.152 nan 8.150 nan 0.000 0.383 182 Q N -0.173 119.800 119.800 0.289 0.000 2.084 182 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 182 Q C 2.101 178.208 176.000 0.179 0.000 0.978 182 Q CA 2.446 58.440 55.803 0.319 0.000 0.844 182 Q CB -0.688 28.281 28.738 0.384 0.000 0.898 182 Q HN 1.115 nan 8.270 nan 0.000 0.426 183 G N -0.178 108.723 108.800 0.169 0.000 2.418 183 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 183 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 183 G C 1.312 176.272 174.900 0.100 0.000 1.158 183 G CA 0.647 45.846 45.100 0.164 0.000 0.771 183 G HN 0.525 nan 8.290 nan 0.000 0.545 184 G N 0.918 109.757 108.800 0.066 0.000 2.422 184 G HA2 0.097 4.056 3.960 -0.002 0.000 0.218 184 G HA3 0.097 4.056 3.960 -0.002 0.000 0.218 184 G C 1.987 176.869 174.900 -0.030 0.000 1.140 184 G CA 1.416 46.521 45.100 0.009 0.000 0.775 184 G HN 0.618 nan 8.290 nan 0.000 0.545 185 A N 0.571 123.384 122.820 -0.011 0.000 1.930 185 A HA 0.163 4.483 4.320 -0.002 0.000 0.217 185 A C 2.380 179.813 177.584 -0.252 0.000 1.175 185 A CA 0.987 52.981 52.037 -0.072 0.000 0.627 185 A CB -0.314 18.687 19.000 0.002 0.000 0.815 185 A HN 0.342 nan 8.150 nan 0.000 0.443 186 L N -0.940 120.086 121.223 -0.328 0.000 2.156 186 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 186 L C 3.062 179.478 176.870 -0.756 0.000 1.095 186 L CA 0.900 55.316 54.840 -0.706 0.000 0.770 186 L CB -0.621 40.840 42.059 -0.996 0.000 0.914 186 L HN 0.452 nan 8.230 nan 0.000 0.439 187 A N 0.608 123.202 122.820 -0.378 0.000 1.877 187 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 187 A C 2.196 179.704 177.584 -0.125 0.000 1.186 187 A CA 1.434 53.427 52.037 -0.074 0.000 0.620 187 A CB -0.528 18.527 19.000 0.091 0.000 0.822 187 A HN 0.319 nan 8.150 nan 0.000 0.443 188 I N -0.389 120.089 120.570 -0.153 0.000 2.202 188 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 188 I C 2.988 178.985 176.117 -0.200 0.000 1.091 188 I CA 0.978 62.198 61.300 -0.132 0.000 1.368 188 I CB -0.385 37.554 38.000 -0.101 0.000 1.058 188 I HN 0.350 nan 8.210 nan 0.000 0.410 189 A N 0.859 123.468 122.820 -0.352 0.000 1.908 189 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 189 A C 2.529 179.868 177.584 -0.409 0.000 1.181 189 A CA 1.982 53.718 52.037 -0.501 0.000 0.627 189 A CB -0.816 17.522 19.000 -1.103 0.000 0.818 189 A HN 0.446 nan 8.150 nan 0.000 0.445 190 A N -0.257 122.343 122.820 -0.368 0.000 1.902 190 A HA 0.188 4.507 4.320 -0.002 0.000 0.217 190 A C 2.473 179.986 177.584 -0.118 0.000 1.181 190 A CA 1.976 53.882 52.037 -0.218 0.000 0.623 190 A CB -0.941 17.979 19.000 -0.134 0.000 0.818 190 A HN 1.080 nan 8.150 nan 0.000 0.443 191 A N -0.431 122.335 122.820 -0.091 0.000 2.015 191 A HA 0.255 4.574 4.320 -0.002 0.000 0.219 191 A C 2.366 179.934 177.584 -0.026 0.000 1.163 191 A CA 1.761 53.773 52.037 -0.043 0.000 0.646 191 A CB -0.691 18.295 19.000 -0.025 0.000 0.806 191 A HN 0.957 nan 8.150 nan 0.000 0.448 192 A N -0.600 122.202 122.820 -0.031 0.000 1.970 192 A HA 0.206 4.525 4.320 -0.002 0.000 0.216 192 A C 1.863 179.498 177.584 0.085 0.000 1.170 192 A CA 1.054 53.141 52.037 0.083 0.000 0.645 192 A CB -0.299 18.751 19.000 0.084 0.000 0.816 192 A HN 0.433 nan 8.150 nan 0.000 0.447 193 L N -0.967 120.223 121.223 -0.055 0.000 2.607 193 L HA 0.197 4.537 4.340 -0.002 0.000 0.228 193 L C 0.761 177.570 176.870 -0.103 0.000 1.123 193 L CA 0.231 55.008 54.840 -0.106 0.000 0.890 193 L CB 0.244 42.180 42.059 -0.204 0.000 1.103 193 L HN 0.339 nan 8.230 nan 0.000 0.468 194 S N -0.389 115.262 115.700 -0.082 0.000 2.556 194 S HA 0.287 4.756 4.470 -0.002 0.000 0.271 194 S C -0.684 173.881 174.600 -0.058 0.000 1.135 194 S CA -0.660 57.496 58.200 -0.073 0.000 0.858 194 S CB 1.621 64.783 63.200 -0.063 0.000 1.114 194 S HN 0.282 nan 8.310 nan 0.000 0.468 195 D N 2.798 123.165 120.400 -0.056 0.000 2.402 195 D HA 0.191 4.830 4.640 -0.002 0.000 0.216 195 D C 1.275 177.557 176.300 -0.030 0.000 1.128 195 D CA -0.138 53.837 54.000 -0.041 0.000 0.833 195 D CB -0.227 40.546 40.800 -0.045 0.000 0.971 195 D HN 0.515 nan 8.370 nan 0.000 0.503 196 I N 0.636 121.184 120.570 -0.037 0.000 2.233 196 I HA -0.005 4.164 4.170 -0.002 0.000 0.243 196 I C -1.134 174.969 176.117 -0.023 0.000 1.093 196 I CA 0.231 61.508 61.300 -0.038 0.000 1.380 196 I CB -1.218 36.746 38.000 -0.061 0.000 1.067 196 I HN -0.026 nan 8.210 nan 0.000 0.413 197 P HA -0.016 nan 4.420 nan 0.000 0.271 197 P C 0.032 177.330 177.300 -0.003 0.000 1.216 197 P CA 0.333 63.429 63.100 -0.007 0.000 0.776 197 P CB 1.257 32.958 31.700 0.002 0.000 0.881 198 K N 2.111 122.511 120.400 0.001 0.000 2.242 198 K HA 0.086 4.405 4.320 -0.002 0.000 0.200 198 K C 0.498 177.075 176.600 -0.038 0.000 1.050 198 K CA 0.626 56.909 56.287 -0.006 0.000 0.981 198 K CB 0.301 32.809 32.500 0.014 0.000 0.795 198 K HN 0.455 nan 8.250 nan 0.000 0.477 199 V N -1.552 118.349 119.914 -0.021 0.000 3.078 199 V HA 0.617 4.736 4.120 -0.002 0.000 0.311 199 V C -0.921 175.222 176.094 0.081 0.000 1.138 199 V CA -1.076 61.230 62.300 0.010 0.000 1.007 199 V CB 2.016 33.812 31.823 -0.045 0.000 1.045 199 V HN -0.248 nan 8.190 nan 0.000 0.432 200 V N 2.175 122.174 119.914 0.141 0.000 2.638 200 V HA 0.714 4.833 4.120 -0.002 0.000 0.306 200 V C -0.643 175.468 176.094 0.029 0.000 1.052 200 V CA -0.470 61.873 62.300 0.072 0.000 0.885 200 V CB 1.949 33.788 31.823 0.027 0.000 0.999 200 V HN 0.837 nan 8.190 nan 0.000 0.424 201 V N 3.359 123.271 119.914 -0.004 0.000 2.483 201 V HA 0.874 4.993 4.120 -0.002 0.000 0.297 201 V C -0.053 176.036 176.094 -0.009 0.000 1.027 201 V CA -0.437 61.829 62.300 -0.056 0.000 0.855 201 V CB 1.782 33.575 31.823 -0.050 0.000 0.995 201 V HN 1.028 nan 8.190 nan 0.000 0.424 202 A N 3.224 126.034 122.820 -0.017 0.000 2.411 202 A HA 0.732 5.052 4.320 -0.002 0.000 0.285 202 A C -0.994 176.483 177.584 -0.178 0.000 1.129 202 A CA -0.662 51.339 52.037 -0.060 0.000 0.736 202 A CB 0.769 19.737 19.000 -0.053 0.000 1.186 202 A HN 0.788 nan 8.150 nan 0.000 0.445 203 D N 2.436 122.645 120.400 -0.318 0.000 2.343 203 D HA 0.383 5.022 4.640 -0.002 0.000 0.255 203 D C -0.097 175.604 176.300 -0.998 0.000 1.187 203 D CA 0.541 54.041 54.000 -0.834 0.000 0.875 203 D CB -0.048 40.112 40.800 -1.068 0.000 1.136 203 D HN 0.577 nan 8.370 nan 0.000 0.469 204 Y N 0.095 120.324 120.300 -0.119 0.000 3.027 204 Y HA -0.205 4.344 4.550 -0.002 0.000 0.213 204 Y C -2.169 173.793 175.900 0.103 0.000 1.196 204 Y CA -1.339 56.763 58.100 0.003 0.000 0.780 204 Y CB -2.143 36.351 38.460 0.057 0.000 1.183 204 Y HN 0.290 nan 8.280 nan 0.000 0.395 205 P HA -0.058 nan 4.420 nan 0.000 0.264 205 P C -0.033 177.433 177.300 0.276 0.000 1.183 205 P CA 0.431 63.622 63.100 0.152 0.000 0.763 205 P CB 0.936 32.671 31.700 0.058 0.000 0.807 206 Y N 4.402 124.764 120.300 0.102 0.000 2.518 206 Y HA 0.313 4.862 4.550 -0.001 0.000 0.332 206 Y C 1.109 176.999 175.900 -0.017 0.000 1.276 206 Y CA -1.022 57.106 58.100 0.047 0.000 1.418 206 Y CB 0.334 38.789 38.460 -0.008 0.000 1.527 206 Y HN 0.286 nan 8.280 nan 0.000 0.549 207 L N 2.030 122.778 121.223 -0.792 0.000 3.597 207 L HA -0.231 4.108 4.340 -0.002 0.000 0.440 207 L C -0.465 176.028 176.870 -0.629 0.000 1.277 207 L CA 0.973 55.379 54.840 -0.725 0.000 0.852 207 L CB -2.009 39.869 42.059 -0.302 0.000 1.708 207 L HN 0.485 nan 8.230 nan 0.000 0.885 208 S N 0.400 115.776 115.700 -0.541 0.000 2.571 208 S HA 0.624 5.093 4.470 -0.002 0.000 0.284 208 S C 0.380 174.783 174.600 -0.328 0.000 1.128 208 S CA -0.070 57.924 58.200 -0.342 0.000 0.970 208 S CB 1.643 64.795 63.200 -0.080 0.000 1.039 208 S HN 0.497 nan 8.310 nan 0.000 0.485 209 N N 2.867 121.429 118.700 -0.230 0.000 2.727 209 N HA -0.161 4.578 4.740 -0.002 0.000 0.251 209 N C 0.094 175.546 175.510 -0.097 0.000 1.040 209 N CA 0.796 53.791 53.050 -0.091 0.000 0.712 209 N CB -1.866 36.634 38.487 0.022 0.000 0.912 209 N HN 0.596 nan 8.380 nan 0.000 0.545 210 F N 0.494 120.462 119.950 0.030 0.000 2.115 210 F HA -0.222 4.305 4.527 -0.002 0.000 0.300 210 F C 2.147 178.002 175.800 0.091 0.000 1.092 210 F CA 2.060 60.112 58.000 0.086 0.000 1.245 210 F CB -0.248 38.906 39.000 0.256 0.000 0.995 210 F HN 0.410 nan 8.300 nan 0.000 0.481 211 E N -0.644 119.632 120.200 0.126 0.000 2.204 211 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 211 E C 2.290 178.850 176.600 -0.066 0.000 0.990 211 E CA 0.998 57.277 56.400 -0.202 0.000 0.821 211 E CB -0.185 29.281 29.700 -0.390 0.000 0.750 211 E HN 0.389 nan 8.360 nan 0.000 0.477 212 R N 0.522 121.012 120.500 -0.017 0.000 2.090 212 R HA 0.052 4.392 4.340 -0.002 0.000 0.219 212 R C 2.316 178.588 176.300 -0.047 0.000 1.100 212 R CA 0.908 56.999 56.100 -0.015 0.000 0.991 212 R CB -0.105 30.210 30.300 0.026 0.000 0.893 212 R HN 0.102 nan 8.270 nan 0.000 0.443 213 A N 1.231 123.966 122.820 -0.142 0.000 1.903 213 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 213 A C 2.170 179.643 177.584 -0.186 0.000 1.191 213 A CA 2.161 53.973 52.037 -0.375 0.000 0.638 213 A CB -1.058 17.313 19.000 -1.048 0.000 0.823 213 A HN 0.364 nan 8.150 nan 0.000 0.451 214 V N -2.796 117.124 119.914 0.010 0.000 3.026 214 V HA -0.119 4.000 4.120 -0.002 0.000 0.265 214 V C 1.028 177.204 176.094 0.137 0.000 1.121 214 V CA 2.314 64.710 62.300 0.160 0.000 1.142 214 V CB -0.599 31.442 31.823 0.363 0.000 0.730 214 V HN 0.439 nan 8.190 nan 0.000 0.503 215 D N -0.454 119.995 120.400 0.083 0.000 2.417 215 D HA 0.228 4.868 4.640 -0.002 0.000 0.207 215 D C 1.769 178.103 176.300 0.057 0.000 1.075 215 D CA 0.663 54.706 54.000 0.071 0.000 0.851 215 D CB 1.437 42.266 40.800 0.047 0.000 0.976 215 D HN 0.503 nan 8.370 nan 0.000 0.505 216 V N 0.455 120.399 119.914 0.050 0.000 3.484 216 V HA 0.273 4.392 4.120 -0.002 0.000 0.252 216 V C 0.980 177.155 176.094 0.135 0.000 1.282 216 V CA 0.086 62.440 62.300 0.090 0.000 1.104 216 V CB 0.496 32.355 31.823 0.061 0.000 0.868 216 V HN 0.079 nan 8.190 nan 0.000 0.457 217 A N 0.221 123.101 122.820 0.100 0.000 2.498 217 A HA 0.389 4.708 4.320 -0.002 0.000 0.239 217 A C 0.700 178.327 177.584 0.071 0.000 1.068 217 A CA 0.390 52.505 52.037 0.131 0.000 0.766 217 A CB 0.183 19.314 19.000 0.219 0.000 1.003 217 A HN 0.420 nan 8.150 nan 0.000 0.497 218 L N 0.360 121.583 121.223 0.000 0.000 2.731 218 L HA 0.262 4.601 4.340 -0.002 0.000 0.240 218 L C 0.571 177.427 176.870 -0.024 0.000 1.120 218 L CA 0.404 55.213 54.840 -0.052 0.000 0.913 218 L CB -0.030 41.916 42.059 -0.189 0.000 1.213 218 L HN 0.804 nan 8.230 nan 0.000 0.515 219 E N -1.043 119.161 120.200 0.006 0.000 2.456 219 E HA 0.312 4.661 4.350 -0.002 0.000 0.276 219 E C -0.920 175.704 176.600 0.040 0.000 0.981 219 E CA -0.947 55.459 56.400 0.009 0.000 0.814 219 E CB 1.316 31.001 29.700 -0.026 0.000 1.382 219 E HN -0.116 nan 8.360 nan 0.000 0.459 220 Q N 1.418 121.234 119.800 0.027 0.000 2.524 220 Q HA 0.095 4.434 4.340 -0.002 0.000 0.246 220 Q C -1.673 174.283 176.000 -0.073 0.000 1.063 220 Q CA -0.925 54.892 55.803 0.024 0.000 0.945 220 Q CB 0.134 28.902 28.738 0.050 0.000 1.292 220 Q HN 0.372 nan 8.270 nan 0.000 0.518 221 P HA 0.047 nan 4.420 nan 0.000 0.275 221 P C 0.431 177.768 177.300 0.062 0.000 1.310 221 P CA 0.269 63.296 63.100 -0.122 0.000 0.904 221 P CB 0.243 31.634 31.700 -0.515 0.000 1.381 222 Y N 1.212 121.624 120.300 0.186 0.000 2.165 222 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 222 Y C 2.353 178.334 175.900 0.135 0.000 1.155 222 Y CA 1.219 59.459 58.100 0.233 0.000 1.164 222 Y CB -1.339 37.268 38.460 0.245 0.000 0.978 222 Y HN -0.148 nan 8.280 nan 0.000 0.513 223 L N -0.063 121.320 121.223 0.266 0.000 2.551 223 L HA -0.214 4.125 4.340 -0.002 0.000 0.230 223 L C 1.961 178.894 176.870 0.105 0.000 1.163 223 L CA 0.999 55.936 54.840 0.162 0.000 0.826 223 L CB -0.511 41.621 42.059 0.121 0.000 0.943 223 L HN 0.341 nan 8.230 nan 0.000 0.452 224 E N 0.492 120.753 120.200 0.102 0.000 2.150 224 E HA -0.189 4.161 4.350 -0.002 0.000 0.193 224 E C 2.263 178.862 176.600 -0.001 0.000 0.985 224 E CA 0.980 57.417 56.400 0.062 0.000 0.814 224 E CB 0.011 29.757 29.700 0.077 0.000 0.752 224 E HN 0.562 nan 8.360 nan 0.000 0.466 225 I N 1.434 121.978 120.570 -0.043 0.000 2.315 225 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 225 I C 1.641 177.506 176.117 -0.420 0.000 1.117 225 I CA 0.943 62.063 61.300 -0.300 0.000 1.404 225 I CB -0.342 37.510 38.000 -0.246 0.000 1.071 225 I HN 0.075 nan 8.210 nan 0.000 0.419 226 N N 0.691 119.334 118.700 -0.095 0.000 2.106 226 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 226 N C 1.939 177.470 175.510 0.035 0.000 1.029 226 N CA 1.436 54.513 53.050 0.044 0.000 0.848 226 N CB -0.380 38.181 38.487 0.124 0.000 1.007 226 N HN 0.126 nan 8.380 nan 0.000 0.423 227 S N -0.158 115.557 115.700 0.025 0.000 2.383 227 S HA -0.167 4.302 4.470 -0.002 0.000 0.229 227 S C 1.646 176.263 174.600 0.029 0.000 1.030 227 S CA 0.799 59.020 58.200 0.035 0.000 1.002 227 S CB -0.440 62.784 63.200 0.039 0.000 0.829 227 S HN 0.425 nan 8.310 nan 0.000 0.467 228 Y N 1.611 121.820 120.300 -0.153 0.000 2.114 228 Y HA -0.148 4.401 4.550 -0.002 0.000 0.284 228 Y C 1.724 177.598 175.900 -0.043 0.000 1.143 228 Y CA 1.325 59.327 58.100 -0.164 0.000 1.135 228 Y CB -0.551 37.708 38.460 -0.335 0.000 0.980 228 Y HN 0.188 nan 8.280 nan 0.000 0.499 229 F N 0.290 120.231 119.950 -0.015 0.000 2.269 229 F HA -0.089 4.437 4.527 -0.001 0.000 0.301 229 F C 2.366 178.106 175.800 -0.100 0.000 1.082 229 F CA 1.144 59.087 58.000 -0.095 0.000 1.360 229 F CB -0.925 38.084 39.000 0.014 0.000 1.041 229 F HN 0.021 nan 8.300 nan 0.000 0.512 230 R N -0.038 120.524 120.500 0.104 0.000 2.090 230 R HA -0.053 4.286 4.340 -0.002 0.000 0.228 230 R C 2.108 178.400 176.300 -0.013 0.000 1.110 230 R CA 1.044 57.173 56.100 0.048 0.000 0.973 230 R CB -0.207 30.118 30.300 0.043 0.000 0.869 230 R HN 0.205 nan 8.270 nan 0.000 0.440 231 R N -0.103 120.357 120.500 -0.067 0.000 2.275 231 R HA 0.052 4.391 4.340 -0.002 0.000 0.199 231 R C -0.224 175.987 176.300 -0.147 0.000 0.989 231 R CA 0.524 56.563 56.100 -0.101 0.000 1.016 231 R CB 0.186 30.421 30.300 -0.108 0.000 0.918 231 R HN 0.124 nan 8.270 nan 0.000 0.473 232 N N -0.455 118.126 118.700 -0.198 0.000 2.762 232 N HA 0.021 4.760 4.740 -0.002 0.000 0.252 232 N C -0.015 175.441 175.510 -0.090 0.000 1.269 232 N CA -0.201 52.735 53.050 -0.191 0.000 0.799 232 N CB 1.745 40.003 38.487 -0.382 0.000 1.173 232 N HN -0.039 nan 8.380 nan 0.000 0.516 233 S N -0.959 114.709 115.700 -0.055 0.000 2.469 233 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 233 S C 0.779 175.355 174.600 -0.040 0.000 0.998 233 S CA 0.284 58.463 58.200 -0.034 0.000 0.957 233 S CB -0.112 63.073 63.200 -0.024 0.000 0.764 233 S HN 0.466 nan 8.310 nan 0.000 0.514 234 D N 3.491 123.868 120.400 -0.039 0.000 2.520 234 D HA 0.095 4.734 4.640 -0.002 0.000 0.243 234 D C -1.585 174.688 176.300 -0.044 0.000 1.160 234 D CA -1.611 52.370 54.000 -0.031 0.000 0.877 234 D CB 1.146 41.935 40.800 -0.018 0.000 1.150 234 D HN 0.066 nan 8.370 nan 0.000 0.494 235 P HA -0.132 nan 4.420 nan 0.000 0.216 235 P C 1.023 178.294 177.300 -0.049 0.000 1.150 235 P CA 1.372 64.435 63.100 -0.060 0.000 0.837 235 P CB 0.255 31.931 31.700 -0.040 0.000 0.786 236 K N -0.672 119.716 120.400 -0.021 0.000 2.147 236 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 236 K C 1.918 178.528 176.600 0.016 0.000 1.049 236 K CA 1.010 57.297 56.287 0.000 0.000 0.936 236 K CB -0.758 31.747 32.500 0.010 0.000 0.722 236 K HN 0.025 nan 8.250 nan 0.000 0.446 237 V N 1.634 121.559 119.914 0.020 0.000 2.287 237 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 237 V C 2.279 178.433 176.094 0.099 0.000 1.053 237 V CA 1.854 64.206 62.300 0.087 0.000 1.027 237 V CB -0.380 31.495 31.823 0.086 0.000 0.646 237 V HN 0.382 nan 8.190 nan 0.000 0.447 238 E N -0.172 119.968 120.200 -0.101 0.000 2.051 238 E HA -0.289 4.060 4.350 -0.002 0.000 0.192 238 E C 2.308 178.873 176.600 -0.058 0.000 0.991 238 E CA 1.644 57.805 56.400 -0.398 0.000 0.799 238 E CB -0.093 29.205 29.700 -0.670 0.000 0.748 238 E HN 0.690 nan 8.360 nan 0.000 0.449 239 E N 0.194 120.399 120.200 0.009 0.000 2.085 239 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 239 E C 1.993 178.654 176.600 0.102 0.000 0.994 239 E CA 1.401 57.852 56.400 0.084 0.000 0.801 239 E CB 0.053 29.777 29.700 0.040 0.000 0.743 239 E HN -0.078 nan 8.360 nan 0.000 0.453 240 K N 0.495 120.940 120.400 0.075 0.000 2.097 240 K HA -0.030 4.289 4.320 -0.002 0.000 0.205 240 K C 1.713 178.347 176.600 0.057 0.000 1.050 240 K CA 1.347 57.676 56.287 0.070 0.000 0.938 240 K CB -0.428 32.112 32.500 0.066 0.000 0.718 240 K HN 0.161 nan 8.250 nan 0.000 0.442 241 A N -0.197 122.659 122.820 0.059 0.000 1.877 241 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 241 A C 2.166 179.675 177.584 -0.126 0.000 1.186 241 A CA 1.524 53.532 52.037 -0.049 0.000 0.620 241 A CB -0.939 18.103 19.000 0.071 0.000 0.822 241 A HN 0.390 nan 8.150 nan 0.000 0.443 242 F N -0.283 119.706 119.950 0.065 0.000 2.293 242 F HA -0.087 4.439 4.527 -0.002 0.000 0.300 242 F C 2.376 178.158 175.800 -0.029 0.000 1.086 242 F CA 1.235 59.242 58.000 0.012 0.000 1.375 242 F CB 0.066 39.093 39.000 0.047 0.000 1.045 242 F HN 0.411 nan 8.300 nan 0.000 0.516 243 E N 0.147 120.441 120.200 0.156 0.000 2.047 243 E HA -0.175 4.175 4.350 -0.002 0.000 0.191 243 E C 1.960 178.622 176.600 0.105 0.000 0.987 243 E CA 1.799 58.251 56.400 0.087 0.000 0.799 243 E CB -0.070 29.686 29.700 0.094 0.000 0.752 243 E HN 0.224 nan 8.360 nan 0.000 0.449 244 T N 1.772 116.374 114.554 0.080 0.000 2.684 244 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 244 T C 1.917 176.679 174.700 0.104 0.000 1.036 244 T CA 1.328 63.478 62.100 0.083 0.000 1.148 244 T CB -0.251 68.527 68.868 -0.150 0.000 0.863 244 T HN 0.166 nan 8.240 nan 0.000 0.436 245 L N 1.703 122.849 121.223 -0.129 0.000 2.127 245 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 245 L C 2.926 179.912 176.870 0.194 0.000 1.089 245 L CA 1.420 56.141 54.840 -0.198 0.000 0.757 245 L CB -0.895 40.789 42.059 -0.624 0.000 0.899 245 L HN 0.413 nan 8.230 nan 0.000 0.434 246 S N -0.666 115.106 115.700 0.119 0.000 2.402 246 S HA -0.255 4.215 4.470 -0.002 0.000 0.233 246 S C 1.839 176.487 174.600 0.080 0.000 1.030 246 S CA 1.177 59.404 58.200 0.045 0.000 1.003 246 S CB -0.831 62.267 63.200 -0.171 0.000 0.813 246 S HN 0.437 nan 8.310 nan 0.000 0.477 247 Y N 0.538 120.898 120.300 0.100 0.000 2.574 247 Y HA 0.202 4.751 4.550 -0.002 0.000 0.294 247 Y C 1.207 177.092 175.900 -0.025 0.000 1.142 247 Y CA 0.480 58.530 58.100 -0.083 0.000 1.314 247 Y CB -0.359 37.539 38.460 -0.936 0.000 0.991 247 Y HN 0.351 nan 8.280 nan 0.000 0.555 248 F N -1.861 118.432 119.950 0.572 0.000 2.706 248 F HA 0.162 4.688 4.527 -0.002 0.000 0.313 248 F C 0.595 176.725 175.800 0.550 0.000 1.096 248 F CA -0.747 57.614 58.000 0.603 0.000 1.219 248 F CB 0.312 39.550 39.000 0.397 0.000 1.051 248 F HN -0.236 nan 8.300 nan 0.000 0.568 249 D N 1.725 122.485 120.400 0.600 0.000 2.390 249 D HA 0.067 4.706 4.640 -0.002 0.000 0.249 249 D C 1.393 177.768 176.300 0.125 0.000 1.144 249 D CA 0.292 54.504 54.000 0.352 0.000 0.880 249 D CB 1.195 42.163 40.800 0.280 0.000 1.182 249 D HN 0.169 nan 8.370 nan 0.000 0.451 250 L N 4.323 125.555 121.223 0.015 0.000 2.191 250 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 250 L C 2.259 179.046 176.870 -0.139 0.000 1.103 250 L CA 0.781 55.593 54.840 -0.046 0.000 0.769 250 L CB -0.443 41.586 42.059 -0.050 0.000 0.908 250 L HN 0.616 nan 8.230 nan 0.000 0.438 251 I N -3.125 117.328 120.570 -0.195 0.000 2.916 251 I HA -0.152 4.017 4.170 -0.002 0.000 0.267 251 I C 1.626 177.374 176.117 -0.615 0.000 1.263 251 I CA 1.198 62.249 61.300 -0.416 0.000 1.471 251 I CB -0.354 37.390 38.000 -0.427 0.000 1.089 251 I HN 0.232 nan 8.210 nan 0.000 0.468 252 N N 0.908 119.333 118.700 -0.458 0.000 2.368 252 N HA 0.216 4.955 4.740 -0.002 0.000 0.178 252 N C 1.741 176.848 175.510 -0.672 0.000 1.076 252 N CA 0.615 53.254 53.050 -0.686 0.000 0.889 252 N CB 0.491 38.479 38.487 -0.832 0.000 1.040 252 N HN 0.403 nan 8.380 nan 0.000 0.463 253 L N 0.434 121.457 121.223 -0.334 0.000 2.298 253 L HA 0.228 4.567 4.340 -0.002 0.000 0.209 253 L C 2.301 179.037 176.870 -0.224 0.000 1.084 253 L CA 0.285 54.961 54.840 -0.274 0.000 0.816 253 L CB -0.259 41.749 42.059 -0.085 0.000 0.967 253 L HN -0.007 nan 8.230 nan 0.000 0.460 254 A N 0.784 123.496 122.820 -0.181 0.000 1.958 254 A HA -0.235 4.085 4.320 -0.002 0.000 0.221 254 A C 2.308 179.850 177.584 -0.070 0.000 1.178 254 A CA 1.983 53.961 52.037 -0.098 0.000 0.642 254 A CB -1.345 17.614 19.000 -0.067 0.000 0.816 254 A HN 0.452 nan 8.150 nan 0.000 0.453 255 G N -2.385 106.329 108.800 -0.143 0.000 2.501 255 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.220 255 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.220 255 G C 1.059 176.035 174.900 0.128 0.000 1.114 255 G CA 0.869 45.931 45.100 -0.063 0.000 0.757 255 G HN 0.640 nan 8.290 nan 0.000 0.559 256 W N 0.214 121.499 121.300 -0.024 0.000 3.197 256 W HA 0.386 5.045 4.660 -0.002 0.000 0.274 256 W C 0.266 176.763 176.519 -0.037 0.000 1.297 256 W CA -1.183 56.151 57.345 -0.019 0.000 1.662 256 W CB -0.490 28.966 29.460 -0.006 0.000 1.106 256 W HN -0.183 nan 8.180 nan 0.000 0.663 257 V N 3.207 123.214 119.914 0.156 0.000 2.470 257 V HA 0.062 4.181 4.120 -0.002 0.000 0.276 257 V C 0.998 177.120 176.094 0.046 0.000 1.040 257 V CA 0.253 62.595 62.300 0.069 0.000 1.008 257 V CB 1.014 32.850 31.823 0.022 0.000 0.990 257 V HN -0.147 nan 8.190 nan 0.000 0.477 258 K N 2.853 123.272 120.400 0.032 0.000 2.402 258 K HA 0.256 4.575 4.320 -0.002 0.000 0.204 258 K C 0.368 176.972 176.600 0.007 0.000 1.056 258 K CA -0.074 56.224 56.287 0.018 0.000 1.069 258 K CB 0.695 33.204 32.500 0.014 0.000 0.888 258 K HN 0.655 nan 8.250 nan 0.000 0.546 259 Q N 0.977 120.780 119.800 0.005 0.000 2.260 259 Q HA 0.277 4.616 4.340 -0.002 0.000 0.238 259 Q C -2.535 173.469 176.000 0.007 0.000 0.948 259 Q CA -1.926 53.875 55.803 -0.004 0.000 0.895 259 Q CB 0.270 29.007 28.738 -0.003 0.000 1.218 259 Q HN -0.142 nan 8.270 nan 0.000 0.470 260 P HA 0.051 nan 4.420 nan 0.000 0.267 260 P C -1.080 176.321 177.300 0.167 0.000 1.205 260 P CA 0.128 63.258 63.100 0.051 0.000 0.765 260 P CB 0.742 32.370 31.700 -0.120 0.000 0.828 261 T N 4.037 118.661 114.554 0.116 0.000 2.824 261 T HA 0.511 4.860 4.350 -0.002 0.000 0.282 261 T C -0.782 173.844 174.700 -0.123 0.000 0.993 261 T CA -0.410 61.699 62.100 0.014 0.000 0.967 261 T CB 0.783 69.658 68.868 0.013 0.000 0.960 261 T HN 0.121 nan 8.240 nan 0.000 0.441 262 L N 4.129 125.117 121.223 -0.391 0.000 2.333 262 L HA 0.763 5.102 4.340 -0.002 0.000 0.280 262 L C -1.009 175.787 176.870 -0.124 0.000 1.004 262 L CA -0.386 54.204 54.840 -0.417 0.000 0.820 262 L CB 1.040 42.485 42.059 -1.024 0.000 1.247 262 L HN 0.699 nan 8.230 nan 0.000 0.416 263 M N 3.883 123.439 119.600 -0.073 0.000 2.644 263 M HA 0.847 5.326 4.480 -0.002 0.000 0.304 263 M C -0.840 175.245 176.300 -0.358 0.000 1.215 263 M CA -0.646 54.555 55.300 -0.165 0.000 0.871 263 M CB 2.392 34.894 32.600 -0.164 0.000 1.740 263 M HN 0.721 nan 8.290 nan 0.000 0.464 264 A N 1.930 124.379 122.820 -0.618 0.000 2.435 264 A HA 0.948 5.267 4.320 -0.002 0.000 0.304 264 A C -1.767 175.642 177.584 -0.292 0.000 1.064 264 A CA -0.569 51.047 52.037 -0.701 0.000 0.727 264 A CB 1.646 19.642 19.000 -1.674 0.000 1.284 264 A HN 0.729 nan 8.150 nan 0.000 0.415 265 I N 0.557 121.074 120.570 -0.089 0.000 2.644 265 I HA 0.634 4.804 4.170 -0.002 0.000 0.291 265 I C 0.073 176.305 176.117 0.191 0.000 1.180 265 I CA -0.128 61.222 61.300 0.083 0.000 1.040 265 I CB 1.995 39.994 38.000 -0.002 0.000 1.255 265 I HN 0.836 nan 8.210 nan 0.000 0.422 266 G N 6.784 115.720 108.800 0.226 0.000 2.322 266 G HA2 0.448 4.407 3.960 -0.002 0.000 0.309 266 G HA3 0.448 4.407 3.960 -0.002 0.000 0.309 266 G C 0.571 175.587 174.900 0.193 0.000 1.121 266 G CA -0.520 44.729 45.100 0.248 0.000 0.886 266 G HN 0.753 nan 8.290 nan 0.000 0.447 267 L N 2.393 123.706 121.223 0.150 0.000 2.362 267 L HA 0.007 4.346 4.340 -0.002 0.000 0.219 267 L C 1.888 178.817 176.870 0.099 0.000 1.134 267 L CA 0.981 55.864 54.840 0.072 0.000 0.807 267 L CB -0.186 41.864 42.059 -0.015 0.000 0.927 267 L HN 0.753 nan 8.230 nan 0.000 0.447 268 I N -4.226 116.455 120.570 0.184 0.000 3.856 268 I HA 0.244 4.413 4.170 -0.002 0.000 0.333 268 I C 0.113 176.440 176.117 0.350 0.000 1.525 268 I CA -0.524 60.959 61.300 0.306 0.000 1.173 268 I CB -0.071 38.043 38.000 0.191 0.000 1.175 268 I HN -0.107 nan 8.210 nan 0.000 0.424 269 D N 2.720 123.323 120.400 0.338 0.000 2.383 269 D HA 0.086 4.725 4.640 -0.002 0.000 0.252 269 D C 0.487 176.985 176.300 0.330 0.000 1.166 269 D CA 0.241 54.399 54.000 0.263 0.000 0.879 269 D CB 1.366 42.298 40.800 0.221 0.000 1.164 269 D HN 0.363 nan 8.370 nan 0.000 0.462 270 K N 3.024 123.468 120.400 0.073 0.000 2.354 270 K HA 0.196 4.515 4.320 -0.002 0.000 0.194 270 K C 1.537 178.130 176.600 -0.012 0.000 1.038 270 K CA 0.052 56.276 56.287 -0.106 0.000 1.052 270 K CB 0.876 33.219 32.500 -0.261 0.000 0.861 270 K HN 0.441 nan 8.250 nan 0.000 0.535 271 I N 0.653 121.191 120.570 -0.054 0.000 2.512 271 I HA -0.083 4.086 4.170 -0.002 0.000 0.247 271 I C 0.681 176.815 176.117 0.028 0.000 1.094 271 I CA 0.798 61.990 61.300 -0.180 0.000 1.427 271 I CB 0.361 37.938 38.000 -0.705 0.000 1.149 271 I HN 0.010 nan 8.210 nan 0.000 0.438 272 T N 0.002 114.608 114.554 0.086 0.000 3.253 272 T HA 0.413 4.762 4.350 -0.002 0.000 0.391 272 T C -2.572 172.328 174.700 0.334 0.000 1.527 272 T CA -2.065 60.252 62.100 0.362 0.000 1.268 272 T CB 0.363 69.496 68.868 0.442 0.000 1.126 272 T HN -0.180 nan 8.240 nan 0.000 0.620 273 P HA 0.054 nan 4.420 nan 0.000 0.263 273 P C -1.731 175.697 177.300 0.212 0.000 1.175 273 P CA -0.881 62.393 63.100 0.291 0.000 0.761 273 P CB 0.198 32.040 31.700 0.236 0.000 0.794 274 P HA -0.291 nan 4.420 nan 0.000 0.218 274 P C 1.577 179.032 177.300 0.258 0.000 1.154 274 P CA 2.193 65.411 63.100 0.197 0.000 0.872 274 P CB -0.310 31.413 31.700 0.038 0.000 0.790 275 S N -1.251 114.484 115.700 0.059 0.000 2.382 275 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 275 S C 1.997 176.755 174.600 0.263 0.000 1.027 275 S CA 2.097 60.324 58.200 0.045 0.000 0.991 275 S CB -2.191 60.840 63.200 -0.282 0.000 0.823 275 S HN 0.324 nan 8.310 nan 0.000 0.469 276 T N 0.115 114.785 114.554 0.192 0.000 2.867 276 T HA 0.031 4.380 4.350 -0.002 0.000 0.268 276 T C 1.778 176.607 174.700 0.215 0.000 1.057 276 T CA 1.132 63.345 62.100 0.188 0.000 1.136 276 T CB -0.903 68.023 68.868 0.096 0.000 0.874 276 T HN 0.260 nan 8.240 nan 0.000 0.466 277 V N 0.178 120.238 119.914 0.243 0.000 2.379 277 V HA 0.051 4.170 4.120 -0.002 0.000 0.245 277 V C 2.332 178.528 176.094 0.170 0.000 1.044 277 V CA 1.243 63.654 62.300 0.184 0.000 1.036 277 V CB -0.909 31.008 31.823 0.156 0.000 0.664 277 V HN 0.351 nan 8.190 nan 0.000 0.453 278 F N 0.921 120.953 119.950 0.137 0.000 2.216 278 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 278 F C 2.415 178.324 175.800 0.181 0.000 1.085 278 F CA 1.320 59.418 58.000 0.163 0.000 1.326 278 F CB -0.703 38.385 39.000 0.147 0.000 1.027 278 F HN 0.085 nan 8.300 nan 0.000 0.497 279 A N -0.045 122.994 122.820 0.365 0.000 1.883 279 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 279 A C 2.424 180.106 177.584 0.164 0.000 1.186 279 A CA 1.919 54.048 52.037 0.153 0.000 0.624 279 A CB -1.328 17.756 19.000 0.139 0.000 0.822 279 A HN 0.318 nan 8.150 nan 0.000 0.444 280 A N -1.554 121.356 122.820 0.150 0.000 1.873 280 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 280 A C 2.164 179.809 177.584 0.101 0.000 1.186 280 A CA 1.684 53.783 52.037 0.104 0.000 0.616 280 A CB -0.925 18.113 19.000 0.063 0.000 0.823 280 A HN 0.721 nan 8.150 nan 0.000 0.442 281 Y N 1.666 121.949 120.300 -0.027 0.000 2.128 281 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 281 Y C 1.825 177.693 175.900 -0.055 0.000 1.154 281 Y CA 2.223 60.277 58.100 -0.076 0.000 1.149 281 Y CB -0.285 38.064 38.460 -0.186 0.000 0.976 281 Y HN 0.334 nan 8.280 nan 0.000 0.505 282 N N -0.735 117.935 118.700 -0.049 0.000 2.609 282 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 282 N C 0.935 176.252 175.510 -0.322 0.000 1.157 282 N CA 0.949 53.881 53.050 -0.196 0.000 0.918 282 N CB -0.367 38.054 38.487 -0.109 0.000 0.978 282 N HN 0.553 nan 8.380 nan 0.000 0.448 283 H N -0.411 118.557 119.070 -0.170 0.000 2.586 283 H HA 0.260 4.815 4.556 -0.002 0.000 0.273 283 H C 0.237 175.463 175.328 -0.171 0.000 0.997 283 H CA -0.164 55.785 56.048 -0.165 0.000 1.177 283 H CB 0.902 30.568 29.762 -0.159 0.000 1.471 283 H HN 0.084 nan 8.280 nan 0.000 0.538 284 L N 1.956 123.102 121.223 -0.128 0.000 2.331 284 L HA 0.127 4.466 4.340 -0.002 0.000 0.278 284 L C 0.188 176.967 176.870 -0.150 0.000 1.106 284 L CA 0.238 54.992 54.840 -0.143 0.000 0.824 284 L CB 0.858 42.787 42.059 -0.217 0.000 1.142 284 L HN 0.054 nan 8.230 nan 0.000 0.443 285 E N 2.652 122.805 120.200 -0.079 0.000 2.751 285 E HA 0.329 4.678 4.350 -0.002 0.000 0.219 285 E C -0.538 176.039 176.600 -0.038 0.000 1.060 285 E CA -0.191 56.173 56.400 -0.060 0.000 0.893 285 E CB 1.373 31.058 29.700 -0.025 0.000 1.300 285 E HN 0.539 nan 8.360 nan 0.000 0.433 286 T N -0.011 114.511 114.554 -0.053 0.000 2.700 286 T HA 0.044 4.393 4.350 -0.002 0.000 0.307 286 T C -1.561 173.129 174.700 -0.017 0.000 1.580 286 T CA -0.854 61.233 62.100 -0.022 0.000 0.992 286 T CB 1.193 70.054 68.868 -0.011 0.000 1.577 286 T HN 0.107 nan 8.240 nan 0.000 0.496 287 D N 2.820 123.230 120.400 0.017 0.000 2.434 287 D HA 0.313 4.952 4.640 -0.002 0.000 0.252 287 D C 0.128 176.467 176.300 0.065 0.000 1.185 287 D CA 0.615 54.645 54.000 0.050 0.000 0.886 287 D CB 0.581 41.428 40.800 0.079 0.000 1.148 287 D HN 0.587 nan 8.370 nan 0.000 0.483 288 K N 0.653 121.098 120.400 0.074 0.000 2.533 288 K HA 0.659 4.978 4.320 -0.002 0.000 0.272 288 K C -1.613 175.112 176.600 0.208 0.000 0.985 288 K CA -0.990 55.367 56.287 0.116 0.000 0.876 288 K CB 2.517 35.021 32.500 0.006 0.000 1.452 288 K HN 0.074 nan 8.250 nan 0.000 0.439 289 D N 0.847 121.397 120.400 0.249 0.000 2.937 289 D HA 0.313 4.952 4.640 -0.002 0.000 0.215 289 D C -2.126 174.141 176.300 -0.055 0.000 1.274 289 D CA -0.522 53.564 54.000 0.144 0.000 0.869 289 D CB 1.909 42.760 40.800 0.085 0.000 1.675 289 D HN 0.507 nan 8.370 nan 0.000 0.538 290 L N 3.275 124.270 121.223 -0.379 0.000 2.305 290 L HA 0.556 4.895 4.340 -0.002 0.000 0.284 290 L C -0.936 175.683 176.870 -0.418 0.000 1.013 290 L CA -0.465 53.973 54.840 -0.670 0.000 0.819 290 L CB 1.072 42.235 42.059 -1.493 0.000 1.227 290 L HN 0.169 nan 8.230 nan 0.000 0.417 291 K N 4.910 125.125 120.400 -0.308 0.000 2.262 291 K HA 0.431 4.750 4.320 -0.002 0.000 0.282 291 K C -0.999 175.294 176.600 -0.512 0.000 1.066 291 K CA -0.406 55.687 56.287 -0.324 0.000 0.901 291 K CB 1.615 34.110 32.500 -0.008 0.000 1.089 291 K HN 0.418 nan 8.250 nan 0.000 0.476 292 V N 4.772 124.347 119.914 -0.566 0.000 2.394 292 V HA 0.272 4.391 4.120 -0.002 0.000 0.282 292 V C -0.826 174.904 176.094 -0.606 0.000 1.031 292 V CA -0.779 61.281 62.300 -0.402 0.000 0.881 292 V CB 0.395 32.128 31.823 -0.151 0.000 0.982 292 V HN 0.499 nan 8.190 nan 0.000 0.451 293 Y N 4.234 124.540 120.300 0.009 0.000 2.388 293 Y HA 0.441 4.990 4.550 -0.001 0.000 0.328 293 Y C 1.067 177.016 175.900 0.081 0.000 0.963 293 Y CA -0.880 57.265 58.100 0.075 0.000 1.240 293 Y CB 1.309 39.814 38.460 0.075 0.000 1.118 293 Y HN 0.603 nan 8.280 nan 0.000 0.484 294 R N 1.504 122.027 120.500 0.039 0.000 2.091 294 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 294 R C 0.172 176.291 176.300 -0.302 0.000 1.136 294 R CA 1.997 57.950 56.100 -0.243 0.000 0.959 294 R CB -0.429 29.518 30.300 -0.587 0.000 0.856 294 R HN 0.694 nan 8.270 nan 0.000 0.437 295 Y N -1.238 119.193 120.300 0.219 0.000 2.532 295 Y HA 0.336 4.885 4.550 -0.002 0.000 0.283 295 Y C -0.477 175.334 175.900 -0.149 0.000 1.181 295 Y CA -0.603 57.520 58.100 0.038 0.000 1.256 295 Y CB 0.077 38.513 38.460 -0.040 0.000 1.112 295 Y HN -0.138 nan 8.280 nan 0.000 0.521 296 F N -0.975 119.078 119.950 0.171 0.000 2.561 296 F HA 0.716 5.242 4.527 -0.002 0.000 0.321 296 F C 0.889 176.740 175.800 0.084 0.000 1.065 296 F CA -1.148 56.920 58.000 0.113 0.000 0.934 296 F CB 1.527 40.564 39.000 0.061 0.000 1.215 296 F HN -0.088 nan 8.300 nan 0.000 0.471 297 G N -0.897 108.034 108.800 0.218 0.000 3.175 297 G HA2 0.163 4.122 3.960 -0.002 0.000 0.153 297 G HA3 0.163 4.122 3.960 -0.002 0.000 0.153 297 G C -1.292 173.609 174.900 0.001 0.000 1.216 297 G CA -0.449 44.729 45.100 0.129 0.000 0.943 297 G HN 0.604 nan 8.290 nan 0.000 0.611 298 H N 1.323 120.297 119.070 -0.159 0.000 3.216 298 H HA 0.381 4.937 4.556 -0.001 0.000 0.263 298 H C 0.250 175.443 175.328 -0.226 0.000 1.601 298 H CA 0.363 56.166 56.048 -0.408 0.000 1.509 298 H CB -0.610 29.004 29.762 -0.246 0.000 1.759 298 H HN 0.546 nan 8.280 nan 0.000 0.533 299 E N 2.380 122.415 120.200 -0.274 0.000 2.442 299 E HA 0.073 4.422 4.350 -0.002 0.000 0.278 299 E C -1.264 175.442 176.600 0.176 0.000 1.082 299 E CA -1.149 55.274 56.400 0.038 0.000 0.861 299 E CB 0.495 30.290 29.700 0.159 0.000 1.462 299 E HN 0.204 nan 8.360 nan 0.000 0.458 300 F N 2.018 122.035 119.950 0.111 0.000 2.541 300 F HA 0.348 4.875 4.527 -0.002 0.000 0.378 300 F C -0.454 175.360 175.800 0.025 0.000 1.068 300 F CA -0.089 57.968 58.000 0.095 0.000 1.199 300 F CB 0.277 39.321 39.000 0.073 0.000 1.091 300 F HN 0.300 nan 8.300 nan 0.000 0.555 301 I N 9.942 130.015 120.570 -0.828 0.000 2.337 301 I HA 0.198 4.367 4.170 -0.002 0.000 0.285 301 I C -1.732 173.640 176.117 -1.242 0.000 1.041 301 I CA -1.845 58.800 61.300 -1.091 0.000 1.199 301 I CB 1.145 38.499 38.000 -1.077 0.000 1.370 301 I HN 0.498 nan 8.210 nan 0.000 0.470 302 P HA -0.310 nan 4.420 nan 0.000 0.216 302 P C 1.646 178.704 177.300 -0.403 0.000 1.167 302 P CA 1.834 64.580 63.100 -0.590 0.000 0.914 302 P CB 0.300 31.902 31.700 -0.164 0.000 0.793 303 A N -1.583 120.993 122.820 -0.406 0.000 1.948 303 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 303 A C 2.119 179.616 177.584 -0.145 0.000 1.177 303 A CA 1.696 53.609 52.037 -0.206 0.000 0.636 303 A CB -1.854 17.085 19.000 -0.101 0.000 0.815 303 A HN 0.195 nan 8.150 nan 0.000 0.449 304 F N 0.277 119.930 119.950 -0.495 0.000 2.407 304 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 304 F C 2.225 177.918 175.800 -0.178 0.000 1.097 304 F CA 1.664 59.501 58.000 -0.273 0.000 1.422 304 F CB -0.236 38.529 39.000 -0.391 0.000 1.067 304 F HN 0.331 nan 8.300 nan 0.000 0.539 305 Q N 0.115 119.747 119.800 -0.279 0.000 2.124 305 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 305 Q C 1.955 177.852 176.000 -0.171 0.000 0.977 305 Q CA 2.515 58.201 55.803 -0.195 0.000 0.850 305 Q CB -0.688 28.025 28.738 -0.042 0.000 0.901 305 Q HN 0.352 nan 8.270 nan 0.000 0.429 306 T N 0.953 115.428 114.554 -0.132 0.000 2.777 306 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 306 T C 1.361 176.009 174.700 -0.086 0.000 1.040 306 T CA 1.273 63.334 62.100 -0.066 0.000 1.141 306 T CB -0.178 68.677 68.868 -0.022 0.000 0.868 306 T HN 0.322 nan 8.240 nan 0.000 0.444 307 E N 1.445 121.549 120.200 -0.161 0.000 2.058 307 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 307 E C 2.181 178.646 176.600 -0.224 0.000 0.997 307 E CA 1.074 57.373 56.400 -0.168 0.000 0.801 307 E CB -0.322 29.253 29.700 -0.208 0.000 0.746 307 E HN 0.473 nan 8.360 nan 0.000 0.450 308 K N 0.835 120.935 120.400 -0.500 0.000 2.001 308 K HA -0.159 4.160 4.320 -0.002 0.000 0.214 308 K C 2.429 179.040 176.600 0.018 0.000 1.050 308 K CA 1.255 57.347 56.287 -0.325 0.000 0.934 308 K CB -0.245 32.038 32.500 -0.362 0.000 0.718 308 K HN 0.028 nan 8.250 nan 0.000 0.443 309 L N 0.329 121.568 121.223 0.027 0.000 2.012 309 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 309 L C 2.753 179.709 176.870 0.143 0.000 1.073 309 L CA 1.538 56.447 54.840 0.116 0.000 0.748 309 L CB -0.590 41.494 42.059 0.042 0.000 0.891 309 L HN 0.328 nan 8.230 nan 0.000 0.431 310 S N -0.433 115.325 115.700 0.098 0.000 2.368 310 S HA -0.241 4.228 4.470 -0.002 0.000 0.225 310 S C 1.965 176.649 174.600 0.140 0.000 1.030 310 S CA 1.426 59.687 58.200 0.102 0.000 0.999 310 S CB -0.361 62.884 63.200 0.074 0.000 0.844 310 S HN 0.401 nan 8.310 nan 0.000 0.459 311 F N 1.827 121.791 119.950 0.024 0.000 2.102 311 F HA 0.015 4.541 4.527 -0.002 0.000 0.298 311 F C 1.855 177.745 175.800 0.150 0.000 1.105 311 F CA 1.531 59.582 58.000 0.085 0.000 1.239 311 F CB -0.317 38.721 39.000 0.063 0.000 0.991 311 F HN 0.182 nan 8.300 nan 0.000 0.474 312 L N 0.014 121.382 121.223 0.242 0.000 2.046 312 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 312 L C 2.623 179.597 176.870 0.173 0.000 1.077 312 L CA 1.713 56.632 54.840 0.132 0.000 0.747 312 L CB -0.939 41.158 42.059 0.063 0.000 0.896 312 L HN 0.298 nan 8.230 nan 0.000 0.432 313 Q N 0.724 120.648 119.800 0.206 0.000 2.061 313 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 313 Q C 2.299 178.321 176.000 0.036 0.000 0.984 313 Q CA 1.960 57.868 55.803 0.175 0.000 0.846 313 Q CB 0.001 28.826 28.738 0.144 0.000 0.902 313 Q HN 0.336 nan 8.270 nan 0.000 0.421 314 K N -0.832 119.526 120.400 -0.071 0.000 2.057 314 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 314 K C 1.691 178.103 176.600 -0.314 0.000 1.049 314 K CA 1.600 57.752 56.287 -0.226 0.000 0.931 314 K CB -0.101 32.185 32.500 -0.357 0.000 0.714 314 K HN 0.423 nan 8.250 nan 0.000 0.440 315 H N -0.608 118.345 119.070 -0.195 0.000 2.544 315 H HA 0.103 4.658 4.556 -0.002 0.000 0.269 315 H C 1.685 176.973 175.328 -0.067 0.000 0.970 315 H CA 0.917 56.850 56.048 -0.192 0.000 1.219 315 H CB 0.554 30.082 29.762 -0.390 0.000 1.421 315 H HN 0.228 nan 8.280 nan 0.000 0.555 316 L N -1.438 119.853 121.223 0.114 0.000 2.678 316 L HA 0.044 4.383 4.340 -0.002 0.000 0.211 316 L C 1.723 178.679 176.870 0.143 0.000 1.043 316 L CA 0.033 54.973 54.840 0.167 0.000 0.881 316 L CB 0.117 42.347 42.059 0.286 0.000 1.361 316 L HN -0.003 nan 8.230 nan 0.000 0.484 317 L N 0.084 121.393 121.223 0.143 0.000 1.972 317 L HA 0.158 4.497 4.340 -0.002 0.000 0.209 317 L C 0.793 177.671 176.870 0.014 0.000 1.125 317 L CA 1.611 56.466 54.840 0.024 0.000 0.784 317 L CB -0.132 41.916 42.059 -0.018 0.000 0.902 317 L HN -0.120 nan 8.230 nan 0.000 0.444 318 L N 0.000 121.230 121.223 0.012 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 318 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 318 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502