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 3nk7_1_B DATA FIRST_RESID 5 DATA SEQUENCE AIITNASDPA VQRIIDVTKH SRASIKTTLI EDTEPLMECI RAGVQFIEVY DATA SEQUENCE GSSGTPLDPA LLDLCRQREI PVRLIDVSIV NQLFKAERKA KVFGIARVPR DATA SEQUENCE PARLADIAER GGDVVVLDGV KIVGNIGAIV RTSLALGAAG IVLVDSDLAT DATA SEQUENCE IADRRLLRAS RGYVFSLPVV LADREEAVSF LRDNDIALMV LDTDGDLGVK DATA SEQUENCE DLGDRADRMA LVFGSEKGGP SGLFQEASAG TVSIPMLSST ESLNVSVSVG DATA SEQUENCE IALHERSARN FAVRRAA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.575 177.584 -0.015 0.000 1.274 5 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 5 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 6 I N 3.151 123.714 120.570 -0.011 0.000 2.882 6 I HA 0.520 4.702 4.170 0.020 0.000 0.286 6 I C -0.214 175.912 176.117 0.015 0.000 1.139 6 I CA -0.275 61.026 61.300 0.002 0.000 1.379 6 I CB 1.094 39.096 38.000 0.003 0.000 1.410 6 I HN 0.742 nan 8.210 nan 0.000 0.594 7 I N 4.994 125.577 120.570 0.021 0.000 2.377 7 I HA 0.217 4.399 4.170 0.020 0.000 0.293 7 I C 0.140 176.282 176.117 0.042 0.000 0.987 7 I CA -0.312 61.008 61.300 0.034 0.000 1.185 7 I CB 1.413 39.430 38.000 0.027 0.000 1.341 7 I HN 0.584 nan 8.210 nan 0.000 0.455 8 T N 6.753 121.343 114.554 0.060 0.000 4.280 8 T HA 0.082 4.444 4.350 0.020 0.000 0.245 8 T C 1.311 176.035 174.700 0.039 0.000 1.100 8 T CA -0.080 62.052 62.100 0.053 0.000 1.137 8 T CB -0.941 67.966 68.868 0.065 0.000 1.296 8 T HN 0.590 nan 8.240 nan 0.000 0.998 9 N N 1.713 120.431 118.700 0.030 0.000 2.192 9 N HA -0.092 4.660 4.740 0.020 0.000 0.188 9 N C 0.938 176.461 175.510 0.021 0.000 1.013 9 N CA 1.238 54.302 53.050 0.025 0.000 0.863 9 N CB 0.083 38.581 38.487 0.019 0.000 0.990 9 N HN 0.729 nan 8.380 nan 0.000 0.430 10 A N -1.394 121.437 122.820 0.018 0.000 3.929 10 A HA 0.401 4.733 4.320 0.020 0.000 0.264 10 A C 0.270 177.858 177.584 0.008 0.000 0.988 10 A CA 0.471 52.515 52.037 0.012 0.000 0.553 10 A CB -0.248 18.758 19.000 0.010 0.000 1.716 10 A HN 0.178 nan 8.150 nan 0.000 0.835 11 S N -1.236 114.465 115.700 0.003 0.000 2.991 11 S HA -0.190 4.292 4.470 0.020 0.000 0.630 11 S C -0.511 174.086 174.600 -0.005 0.000 3.057 11 S CA 2.100 60.299 58.200 -0.001 0.000 3.520 11 S CB -0.852 62.349 63.200 0.002 0.000 0.309 11 S HN 1.560 nan 8.310 nan 0.000 1.629 12 D N 2.302 122.699 120.400 -0.005 0.000 2.429 12 D HA 0.514 5.166 4.640 0.020 0.000 0.255 12 D C -2.663 173.635 176.300 -0.003 0.000 1.257 12 D CA -0.533 53.461 54.000 -0.010 0.000 0.890 12 D CB 1.152 41.941 40.800 -0.018 0.000 1.267 12 D HN 0.299 nan 8.370 nan 0.000 0.521 13 P HA 0.073 nan 4.420 nan 0.000 0.267 13 P C 0.887 178.194 177.300 0.011 0.000 1.201 13 P CA -0.264 62.845 63.100 0.016 0.000 0.775 13 P CB 0.844 32.564 31.700 0.033 0.000 0.854 14 A N 2.100 124.929 122.820 0.016 0.000 2.042 14 A HA -0.198 4.134 4.320 0.020 0.000 0.222 14 A C 2.103 179.699 177.584 0.020 0.000 1.167 14 A CA 1.942 53.988 52.037 0.014 0.000 0.649 14 A CB -1.301 17.710 19.000 0.018 0.000 0.809 14 A HN 0.443 nan 8.150 nan 0.000 0.457 15 V N -1.179 118.758 119.914 0.038 0.000 2.871 15 V HA -0.171 3.962 4.120 0.020 0.000 0.256 15 V C 2.504 178.593 176.094 -0.008 0.000 1.082 15 V CA 2.259 64.598 62.300 0.065 0.000 1.105 15 V CB -0.156 31.760 31.823 0.154 0.000 0.713 15 V HN 0.680 nan 8.190 nan 0.000 0.473 16 Q N -0.142 119.635 119.800 -0.039 0.000 2.049 16 Q HA -0.112 4.240 4.340 0.020 0.000 0.198 16 Q C 2.411 178.363 176.000 -0.079 0.000 0.971 16 Q CA 1.670 57.418 55.803 -0.091 0.000 0.833 16 Q CB -0.312 28.385 28.738 -0.068 0.000 0.896 16 Q HN 0.424 nan 8.270 nan 0.000 0.434 17 R N -0.038 120.435 120.500 -0.046 0.000 2.120 17 R HA -0.074 4.278 4.340 0.020 0.000 0.234 17 R C 2.188 178.466 176.300 -0.037 0.000 1.123 17 R CA 1.173 57.247 56.100 -0.042 0.000 0.975 17 R CB -0.303 29.981 30.300 -0.025 0.000 0.866 17 R HN 0.420 nan 8.270 nan 0.000 0.446 18 I N 0.391 120.951 120.570 -0.018 0.000 2.546 18 I HA -0.206 3.976 4.170 0.020 0.000 0.255 18 I C 1.705 177.815 176.117 -0.011 0.000 1.163 18 I CA 1.011 62.309 61.300 -0.002 0.000 1.457 18 I CB 0.107 38.124 38.000 0.029 0.000 1.092 18 I HN 0.180 nan 8.210 nan 0.000 0.434 19 I N 0.906 121.452 120.570 -0.039 0.000 2.202 19 I HA -0.282 3.900 4.170 0.020 0.000 0.242 19 I C 2.083 178.126 176.117 -0.124 0.000 1.091 19 I CA 1.226 62.485 61.300 -0.069 0.000 1.368 19 I CB -0.587 37.334 38.000 -0.131 0.000 1.058 19 I HN 0.232 nan 8.210 nan 0.000 0.410 20 D N 0.743 121.063 120.400 -0.133 0.000 2.127 20 D HA -0.189 4.463 4.640 0.020 0.000 0.190 20 D C 2.286 178.534 176.300 -0.087 0.000 1.000 20 D CA 1.477 55.401 54.000 -0.126 0.000 0.839 20 D CB -0.501 40.239 40.800 -0.100 0.000 0.955 20 D HN 0.151 nan 8.370 nan 0.000 0.446 21 V N 0.456 120.337 119.914 -0.056 0.000 2.594 21 V HA -0.151 3.981 4.120 0.020 0.000 0.253 21 V C 1.925 178.000 176.094 -0.030 0.000 1.069 21 V CA 1.324 63.604 62.300 -0.034 0.000 1.082 21 V CB -0.503 31.308 31.823 -0.019 0.000 0.680 21 V HN 0.177 nan 8.190 nan 0.000 0.469 22 T N 0.692 115.225 114.554 -0.035 0.000 3.802 22 T HA 0.075 4.438 4.350 0.020 0.000 0.243 22 T C 0.199 174.863 174.700 -0.059 0.000 0.934 22 T CA 0.152 62.236 62.100 -0.026 0.000 0.931 22 T CB -0.742 68.125 68.868 -0.002 0.000 1.167 22 T HN 0.268 nan 8.240 nan 0.000 0.655 23 K N 1.314 121.670 120.400 -0.072 0.000 2.701 23 K HA 0.376 4.709 4.320 0.020 0.000 0.212 23 K C -0.230 176.334 176.600 -0.060 0.000 1.035 23 K CA -0.671 55.525 56.287 -0.151 0.000 1.048 23 K CB 0.544 32.937 32.500 -0.178 0.000 1.234 23 K HN 0.102 nan 8.250 nan 0.000 0.540 24 H N -2.094 116.976 119.070 0.001 0.000 3.844 24 H HA -0.138 4.431 4.556 0.021 0.000 0.156 24 H C -0.516 174.812 175.328 0.000 0.000 0.843 24 H CA 0.870 56.919 56.048 0.002 0.000 1.249 24 H CB -1.154 28.608 29.762 0.001 0.000 0.886 24 H HN 0.353 nan 8.280 nan 0.000 0.444 25 S N 0.088 115.852 115.700 0.107 0.000 2.451 25 S HA 0.386 4.868 4.470 0.020 0.000 0.301 25 S C 0.441 175.066 174.600 0.042 0.000 1.116 25 S CA -0.803 57.432 58.200 0.059 0.000 1.093 25 S CB 2.199 65.421 63.200 0.037 0.000 1.017 25 S HN 0.340 nan 8.310 nan 0.000 0.482 26 R N 2.177 122.696 120.500 0.032 0.000 3.853 26 R HA -0.033 4.319 4.340 0.020 0.000 0.254 26 R C 0.750 177.061 176.300 0.017 0.000 0.565 26 R CA 1.136 57.249 56.100 0.023 0.000 1.000 26 R CB -0.720 29.589 30.300 0.015 0.000 0.943 26 R HN 0.834 nan 8.270 nan 0.000 0.331 27 A N 1.463 124.293 122.820 0.018 0.000 3.014 27 A HA -0.157 4.175 4.320 0.020 0.000 0.217 27 A C 1.202 178.793 177.584 0.012 0.000 2.239 27 A CA 0.266 52.310 52.037 0.011 0.000 1.451 27 A CB -1.416 17.589 19.000 0.008 0.000 0.593 27 A HN 0.716 nan 8.150 nan 0.000 0.476 28 S N 0.767 116.481 115.700 0.022 0.000 2.515 28 S HA 0.076 4.559 4.470 0.020 0.000 0.231 28 S C 1.751 176.371 174.600 0.034 0.000 0.987 28 S CA 1.137 59.353 58.200 0.026 0.000 0.936 28 S CB -0.822 62.400 63.200 0.036 0.000 0.766 28 S HN 0.598 nan 8.310 nan 0.000 0.528 29 I N 1.099 121.687 120.570 0.031 0.000 2.202 29 I HA -0.109 4.073 4.170 0.020 0.000 0.242 29 I C 2.440 178.563 176.117 0.010 0.000 1.091 29 I CA 1.321 62.637 61.300 0.027 0.000 1.368 29 I CB -0.194 37.819 38.000 0.021 0.000 1.058 29 I HN 0.277 nan 8.210 nan 0.000 0.410 30 K N -0.285 120.113 120.400 -0.003 0.000 2.353 30 K HA 0.103 4.435 4.320 0.020 0.000 0.195 30 K C 0.441 177.015 176.600 -0.043 0.000 1.031 30 K CA 0.304 56.577 56.287 -0.025 0.000 1.079 30 K CB 0.540 33.025 32.500 -0.024 0.000 0.857 30 K HN 0.376 nan 8.250 nan 0.000 0.535 31 T N -1.637 112.900 114.554 -0.027 0.000 2.952 31 T HA 0.333 4.695 4.350 0.020 0.000 0.305 31 T C -0.671 174.024 174.700 -0.009 0.000 1.064 31 T CA -0.574 61.503 62.100 -0.037 0.000 1.008 31 T CB 2.386 71.239 68.868 -0.026 0.000 1.078 31 T HN -0.097 nan 8.240 nan 0.000 0.459 32 T N 2.187 116.734 114.554 -0.012 0.000 2.888 32 T HA 0.710 5.072 4.350 0.020 0.000 0.288 32 T C -1.521 173.227 174.700 0.080 0.000 1.063 32 T CA -0.716 61.406 62.100 0.036 0.000 1.010 32 T CB 1.266 70.174 68.868 0.066 0.000 1.214 32 T HN 0.560 nan 8.240 nan 0.000 0.533 33 L N 2.443 123.742 121.223 0.126 0.000 2.295 33 L HA 0.640 4.992 4.340 0.020 0.000 0.285 33 L C -0.556 176.462 176.870 0.247 0.000 1.035 33 L CA -0.261 54.715 54.840 0.226 0.000 0.806 33 L CB 1.123 43.301 42.059 0.198 0.000 1.214 33 L HN 0.565 nan 8.230 nan 0.000 0.426 34 I N 2.992 123.771 120.570 0.349 0.000 2.433 34 I HA 0.380 4.562 4.170 0.020 0.000 0.292 34 I C -0.216 176.102 176.117 0.334 0.000 1.001 34 I CA -0.588 60.909 61.300 0.328 0.000 1.119 34 I CB 1.781 40.033 38.000 0.420 0.000 1.289 34 I HN 0.566 nan 8.210 nan 0.000 0.438 35 E N 4.517 124.853 120.200 0.227 0.000 2.222 35 E HA 0.478 4.840 4.350 0.020 0.000 0.267 35 E C -1.499 175.173 176.600 0.119 0.000 0.963 35 E CA -0.849 55.666 56.400 0.192 0.000 0.837 35 E CB 1.251 31.001 29.700 0.083 0.000 1.183 35 E HN 0.447 nan 8.360 nan 0.000 0.403 36 D N 0.194 120.652 120.400 0.097 0.000 10.770 36 D HA -0.134 4.518 4.640 0.020 0.000 0.340 36 D C 0.403 176.720 176.300 0.027 0.000 3.132 36 D CA 0.779 54.807 54.000 0.047 0.000 2.696 36 D CB -0.611 40.206 40.800 0.027 0.000 1.209 36 D HN 0.504 nan 8.370 nan 0.000 0.941 37 T N 0.822 115.379 114.554 0.005 0.000 2.652 37 T HA -0.189 4.173 4.350 0.020 0.000 0.267 37 T C 1.605 176.290 174.700 -0.026 0.000 1.039 37 T CA 1.465 63.553 62.100 -0.020 0.000 1.153 37 T CB 0.026 68.882 68.868 -0.021 0.000 0.863 37 T HN 0.388 nan 8.240 nan 0.000 0.428 38 E N 0.610 120.806 120.200 -0.008 0.000 2.072 38 E HA -0.033 4.329 4.350 0.020 0.000 0.191 38 E C -0.322 176.263 176.600 -0.025 0.000 0.985 38 E CA 1.122 57.517 56.400 -0.009 0.000 0.801 38 E CB -1.640 28.072 29.700 0.019 0.000 0.750 38 E HN 0.393 nan 8.360 nan 0.000 0.452 39 P HA -0.106 nan 4.420 nan 0.000 0.215 39 P C 1.717 179.028 177.300 0.018 0.000 1.153 39 P CA 0.958 64.059 63.100 0.002 0.000 0.853 39 P CB -0.064 31.666 31.700 0.050 0.000 0.788 40 L N -1.812 119.417 121.223 0.010 0.000 2.017 40 L HA -0.172 4.180 4.340 0.020 0.000 0.208 40 L C 2.556 179.361 176.870 -0.108 0.000 1.073 40 L CA 1.615 56.426 54.840 -0.048 0.000 0.745 40 L CB -0.767 41.198 42.059 -0.157 0.000 0.894 40 L HN -0.033 nan 8.230 nan 0.000 0.432 41 M N -1.027 118.513 119.600 -0.101 0.000 2.159 41 M HA -0.211 4.281 4.480 0.020 0.000 0.263 41 M C 2.174 178.428 176.300 -0.077 0.000 1.063 41 M CA 1.435 56.677 55.300 -0.097 0.000 1.110 41 M CB -0.492 32.061 32.600 -0.077 0.000 1.374 41 M HN 0.155 nan 8.290 nan 0.000 0.411 42 E N 0.620 120.756 120.200 -0.107 0.000 2.051 42 E HA -0.143 4.219 4.350 0.020 0.000 0.192 42 E C 1.947 178.507 176.600 -0.067 0.000 0.991 42 E CA 1.732 58.019 56.400 -0.189 0.000 0.799 42 E CB -0.396 29.023 29.700 -0.469 0.000 0.748 42 E HN 0.480 nan 8.360 nan 0.000 0.449 43 C N 0.128 119.456 119.300 0.047 0.000 2.413 43 C HA -0.121 4.351 4.460 0.020 0.000 0.277 43 C C 2.663 177.788 174.990 0.226 0.000 1.228 43 C CA 0.975 60.127 59.018 0.224 0.000 1.731 43 C CB -1.135 26.867 27.740 0.436 0.000 2.042 43 C HN 0.486 nan 8.230 nan 0.000 0.468 44 I N 0.406 121.089 120.570 0.189 0.000 2.127 44 I HA -0.262 3.920 4.170 0.020 0.000 0.241 44 I C 2.768 178.922 176.117 0.062 0.000 1.075 44 I CA 1.687 63.063 61.300 0.126 0.000 1.334 44 I CB -0.608 37.377 38.000 -0.025 0.000 1.040 44 I HN 0.332 nan 8.210 nan 0.000 0.405 45 R N 0.751 121.264 120.500 0.021 0.000 2.117 45 R HA -0.158 4.195 4.340 0.020 0.000 0.243 45 R C 2.149 178.467 176.300 0.030 0.000 1.143 45 R CA 1.509 57.617 56.100 0.013 0.000 0.968 45 R CB -0.463 29.833 30.300 -0.007 0.000 0.863 45 R HN 0.403 nan 8.270 nan 0.000 0.444 46 A N -0.165 122.683 122.820 0.047 0.000 2.235 46 A HA 0.200 4.532 4.320 0.020 0.000 0.208 46 A C 1.393 179.011 177.584 0.056 0.000 1.172 46 A CA 0.802 52.877 52.037 0.064 0.000 0.786 46 A CB -0.098 18.962 19.000 0.100 0.000 0.804 46 A HN 0.479 nan 8.150 nan 0.000 0.479 47 G N -1.599 107.230 108.800 0.048 0.000 2.157 47 G HA2 -0.202 3.770 3.960 0.020 0.000 0.248 47 G HA3 -0.202 3.770 3.960 0.020 0.000 0.248 47 G C 0.189 175.086 174.900 -0.005 0.000 0.979 47 G CA 0.032 45.147 45.100 0.024 0.000 0.650 47 G HN 0.775 nan 8.290 nan 0.000 0.529 48 V N 2.010 121.924 119.914 0.000 0.000 2.599 48 V HA 0.215 4.347 4.120 0.020 0.000 0.300 48 V C 0.678 176.731 176.094 -0.068 0.000 1.034 48 V CA 0.142 62.371 62.300 -0.119 0.000 1.115 48 V CB 1.398 33.118 31.823 -0.172 0.000 0.934 48 V HN 0.388 nan 8.190 nan 0.000 0.485 49 Q N 4.290 123.990 119.800 -0.166 0.000 2.337 49 Q HA 0.364 4.716 4.340 0.020 0.000 0.255 49 Q C -0.672 175.214 176.000 -0.190 0.000 0.997 49 Q CA 0.030 55.776 55.803 -0.095 0.000 0.925 49 Q CB 0.757 29.439 28.738 -0.092 0.000 1.212 49 Q HN 0.565 nan 8.270 nan 0.000 0.436 50 F N 1.702 121.623 119.950 -0.048 0.000 2.384 50 F HA 0.175 4.715 4.527 0.021 0.000 0.338 50 F C 1.575 177.349 175.800 -0.042 0.000 1.103 50 F CA -0.308 57.668 58.000 -0.041 0.000 1.157 50 F CB 0.734 39.704 39.000 -0.049 0.000 1.167 50 F HN 0.449 nan 8.300 nan 0.000 0.529 51 I N 0.434 121.063 120.570 0.100 0.000 2.339 51 I HA -0.003 4.179 4.170 0.020 0.000 0.245 51 I C 0.309 176.455 176.117 0.049 0.000 1.096 51 I CA 0.967 62.305 61.300 0.064 0.000 1.408 51 I CB 0.076 38.110 38.000 0.057 0.000 1.092 51 I HN 0.572 nan 8.210 nan 0.000 0.423 52 E N -0.656 119.574 120.200 0.051 0.000 2.380 52 E HA 0.404 4.766 4.350 0.020 0.000 0.281 52 E C -1.732 174.646 176.600 -0.369 0.000 0.999 52 E CA -0.481 55.801 56.400 -0.197 0.000 0.800 52 E CB 2.150 31.665 29.700 -0.308 0.000 1.228 52 E HN -0.228 nan 8.360 nan 0.000 0.436 53 V N 3.429 123.004 119.914 -0.565 0.000 2.513 53 V HA 0.524 4.656 4.120 0.020 0.000 0.299 53 V C -1.235 174.378 176.094 -0.801 0.000 1.035 53 V CA -0.385 61.579 62.300 -0.560 0.000 0.889 53 V CB 1.167 32.750 31.823 -0.400 0.000 0.988 53 V HN 0.546 nan 8.190 nan 0.000 0.440 54 Y N 1.751 121.760 120.300 -0.485 0.000 2.485 54 Y HA 0.814 5.375 4.550 0.019 0.000 0.345 54 Y C 0.593 176.227 175.900 -0.443 0.000 0.998 54 Y CA -0.779 57.006 58.100 -0.525 0.000 1.059 54 Y CB 2.247 40.267 38.460 -0.733 0.000 1.234 54 Y HN 0.709 nan 8.280 nan 0.000 0.461 55 G N 0.080 108.850 108.800 -0.050 0.000 2.533 55 G HA2 0.510 4.482 3.960 0.020 0.000 0.304 55 G HA3 0.510 4.482 3.960 0.020 0.000 0.304 55 G C -1.271 173.683 174.900 0.090 0.000 1.263 55 G CA -1.006 44.100 45.100 0.010 0.000 0.964 55 G HN 0.484 nan 8.290 nan 0.000 0.479 56 S N 0.335 116.106 115.700 0.118 0.000 2.523 56 S HA 0.351 4.833 4.470 0.020 0.000 0.275 56 S C 0.924 175.567 174.600 0.073 0.000 1.281 56 S CA -0.428 57.846 58.200 0.122 0.000 1.050 56 S CB 0.970 64.245 63.200 0.124 0.000 0.937 56 S HN 1.037 nan 8.310 nan 0.000 0.492 57 S N 2.974 118.714 115.700 0.066 0.000 2.571 57 S HA 0.506 4.989 4.470 0.020 0.000 0.297 57 S C 0.901 175.525 174.600 0.040 0.000 1.234 57 S CA 0.122 58.349 58.200 0.044 0.000 1.120 57 S CB -0.166 63.059 63.200 0.041 0.000 0.923 57 S HN 1.109 nan 8.310 nan 0.000 0.504 58 G N 2.865 111.683 108.800 0.030 0.000 2.104 58 G HA2 0.124 4.097 3.960 0.020 0.000 0.055 58 G HA3 0.124 4.097 3.960 0.020 0.000 0.055 58 G C -0.027 174.885 174.900 0.020 0.000 0.815 58 G CA -0.161 44.955 45.100 0.027 0.000 1.125 58 G HN 1.527 nan 8.290 nan 0.000 0.379 59 T N 2.211 116.778 114.554 0.021 0.000 2.946 59 T HA 0.529 4.891 4.350 0.020 0.000 0.311 59 T C -2.114 172.593 174.700 0.012 0.000 1.063 59 T CA -0.104 62.004 62.100 0.014 0.000 1.139 59 T CB 1.136 70.012 68.868 0.013 0.000 0.994 59 T HN 0.404 nan 8.240 nan 0.000 0.547 60 P HA 0.440 nan 4.420 nan 0.000 0.278 60 P C -0.639 176.656 177.300 -0.008 0.000 1.258 60 P CA -0.923 62.176 63.100 -0.002 0.000 0.811 60 P CB 0.561 32.258 31.700 -0.004 0.000 1.063 61 L N 1.215 122.428 121.223 -0.017 0.000 2.257 61 L HA 0.236 4.588 4.340 0.020 0.000 0.290 61 L C 0.849 177.700 176.870 -0.033 0.000 1.044 61 L CA -0.722 54.101 54.840 -0.029 0.000 0.810 61 L CB 0.405 42.438 42.059 -0.042 0.000 1.193 61 L HN 0.452 nan 8.230 nan 0.000 0.425 62 D N 5.959 126.339 120.400 -0.033 0.000 2.662 62 D HA -0.061 4.591 4.640 0.020 0.000 0.233 62 D C -1.722 174.555 176.300 -0.038 0.000 1.129 62 D CA -0.819 53.162 54.000 -0.032 0.000 0.851 62 D CB 1.598 42.379 40.800 -0.032 0.000 1.152 62 D HN 0.278 nan 8.370 nan 0.000 0.507 63 P HA -0.121 nan 4.420 nan 0.000 0.216 63 P C 1.030 178.308 177.300 -0.037 0.000 1.150 63 P CA 1.697 64.777 63.100 -0.032 0.000 0.837 63 P CB 0.091 31.776 31.700 -0.024 0.000 0.786 64 A N -0.659 122.140 122.820 -0.035 0.000 1.902 64 A HA -0.193 4.139 4.320 0.020 0.000 0.217 64 A C 2.121 179.674 177.584 -0.051 0.000 1.181 64 A CA 1.472 53.486 52.037 -0.037 0.000 0.623 64 A CB -1.637 17.344 19.000 -0.031 0.000 0.818 64 A HN 0.144 nan 8.150 nan 0.000 0.443 65 L N -0.078 121.109 121.223 -0.061 0.000 2.017 65 L HA -0.112 4.240 4.340 0.020 0.000 0.208 65 L C 2.346 179.160 176.870 -0.093 0.000 1.073 65 L CA 1.696 56.483 54.840 -0.087 0.000 0.745 65 L CB -0.623 41.379 42.059 -0.095 0.000 0.894 65 L HN 0.421 nan 8.230 nan 0.000 0.432 66 L N -0.523 120.653 121.223 -0.078 0.000 2.012 66 L HA -0.253 4.099 4.340 0.020 0.000 0.210 66 L C 2.371 179.201 176.870 -0.067 0.000 1.073 66 L CA 1.823 56.618 54.840 -0.075 0.000 0.748 66 L CB -0.854 41.170 42.059 -0.059 0.000 0.891 66 L HN 0.381 nan 8.230 nan 0.000 0.431 67 D N 0.156 120.523 120.400 -0.055 0.000 2.117 67 D HA -0.191 4.461 4.640 0.020 0.000 0.198 67 D C 2.300 178.569 176.300 -0.051 0.000 0.982 67 D CA 0.962 54.934 54.000 -0.046 0.000 0.828 67 D CB 0.019 40.798 40.800 -0.036 0.000 0.967 67 D HN 0.192 nan 8.370 nan 0.000 0.464 68 L N -0.178 121.009 121.223 -0.060 0.000 2.017 68 L HA -0.211 4.142 4.340 0.020 0.000 0.208 68 L C 2.305 179.131 176.870 -0.073 0.000 1.073 68 L CA 1.378 56.180 54.840 -0.063 0.000 0.745 68 L CB -0.368 41.645 42.059 -0.076 0.000 0.894 68 L HN 0.253 nan 8.230 nan 0.000 0.432 69 C N -0.603 118.639 119.300 -0.097 0.000 2.429 69 C HA -0.185 4.287 4.460 0.020 0.000 0.277 69 C C 2.913 177.857 174.990 -0.075 0.000 1.262 69 C CA 1.149 60.103 59.018 -0.107 0.000 1.733 69 C CB -1.054 26.602 27.740 -0.139 0.000 2.010 69 C HN 0.531 nan 8.230 nan 0.000 0.483 70 R N 0.720 121.180 120.500 -0.065 0.000 2.073 70 R HA -0.188 4.164 4.340 0.020 0.000 0.234 70 R C 2.233 178.509 176.300 -0.039 0.000 1.134 70 R CA 1.770 57.840 56.100 -0.050 0.000 0.952 70 R CB -0.359 29.915 30.300 -0.044 0.000 0.850 70 R HN 0.616 nan 8.270 nan 0.000 0.433 71 Q N -0.055 119.723 119.800 -0.037 0.000 2.061 71 Q HA -0.125 4.227 4.340 0.020 0.000 0.204 71 Q C 0.630 176.615 176.000 -0.025 0.000 0.984 71 Q CA 1.135 56.921 55.803 -0.028 0.000 0.846 71 Q CB -0.048 28.674 28.738 -0.027 0.000 0.902 71 Q HN 0.199 nan 8.270 nan 0.000 0.421 72 R N 1.027 121.509 120.500 -0.029 0.000 2.783 72 R HA 0.080 4.432 4.340 0.020 0.000 0.276 72 R C 0.434 176.719 176.300 -0.025 0.000 1.223 72 R CA 0.249 56.337 56.100 -0.021 0.000 1.173 72 R CB 0.071 30.360 30.300 -0.018 0.000 1.157 72 R HN 0.175 nan 8.270 nan 0.000 0.600 73 E N 1.273 121.462 120.200 -0.018 0.000 2.598 73 E HA 0.224 4.587 4.350 0.020 0.000 0.233 73 E C -0.275 176.308 176.600 -0.028 0.000 1.173 73 E CA -0.117 56.269 56.400 -0.023 0.000 1.473 73 E CB -0.066 29.624 29.700 -0.016 0.000 1.398 73 E HN 0.344 nan 8.360 nan 0.000 0.431 74 I N 2.592 123.138 120.570 -0.041 0.000 2.312 74 I HA 0.171 4.353 4.170 0.020 0.000 0.291 74 I C -2.138 173.925 176.117 -0.090 0.000 1.031 74 I CA -2.062 59.206 61.300 -0.053 0.000 1.293 74 I CB 0.620 38.578 38.000 -0.069 0.000 1.403 74 I HN -0.203 nan 8.210 nan 0.000 0.484 75 P HA 0.106 nan 4.420 nan 0.000 0.268 75 P C -0.805 176.381 177.300 -0.191 0.000 1.205 75 P CA -0.086 62.944 63.100 -0.117 0.000 0.771 75 P CB 0.733 32.371 31.700 -0.102 0.000 0.858 76 V N 4.922 124.732 119.914 -0.174 0.000 2.487 76 V HA 0.475 4.607 4.120 0.020 0.000 0.298 76 V C 0.286 176.279 176.094 -0.167 0.000 1.028 76 V CA -0.504 61.665 62.300 -0.218 0.000 0.860 76 V CB 1.596 33.318 31.823 -0.168 0.000 0.991 76 V HN 0.485 nan 8.190 nan 0.000 0.427 77 R N 3.270 123.653 120.500 -0.196 0.000 2.807 77 R HA 0.732 5.084 4.340 0.020 0.000 0.276 77 R C -1.643 174.676 176.300 0.031 0.000 0.979 77 R CA -0.982 55.091 56.100 -0.045 0.000 0.928 77 R CB 2.378 32.700 30.300 0.036 0.000 1.191 77 R HN 0.438 nan 8.270 nan 0.000 0.471 78 L N 2.220 123.474 121.223 0.052 0.000 2.360 78 L HA 0.533 4.886 4.340 0.020 0.000 0.271 78 L C -0.339 176.593 176.870 0.103 0.000 1.057 78 L CA -0.145 54.737 54.840 0.069 0.000 0.803 78 L CB 1.295 43.378 42.059 0.040 0.000 1.207 78 L HN 0.431 nan 8.230 nan 0.000 0.445 79 I N 0.927 121.564 120.570 0.111 0.000 2.436 79 I HA 0.230 4.412 4.170 0.020 0.000 0.289 79 I C -0.483 175.686 176.117 0.086 0.000 1.010 79 I CA -0.942 60.418 61.300 0.100 0.000 1.098 79 I CB 1.770 39.839 38.000 0.115 0.000 1.266 79 I HN 0.512 nan 8.210 nan 0.000 0.434 80 D N 4.339 124.776 120.400 0.062 0.000 2.629 80 D HA -0.070 4.582 4.640 0.020 0.000 0.228 80 D C 1.299 177.639 176.300 0.066 0.000 1.127 80 D CA 0.205 54.236 54.000 0.052 0.000 0.855 80 D CB 1.292 42.114 40.800 0.037 0.000 1.180 80 D HN 0.391 nan 8.370 nan 0.000 0.484 81 V N 1.884 121.837 119.914 0.065 0.000 2.594 81 V HA -0.234 3.899 4.120 0.020 0.000 0.253 81 V C 2.166 178.299 176.094 0.065 0.000 1.069 81 V CA 1.882 64.227 62.300 0.076 0.000 1.082 81 V CB -1.354 30.505 31.823 0.060 0.000 0.680 81 V HN 0.625 nan 8.190 nan 0.000 0.469 82 S N 1.508 117.235 115.700 0.045 0.000 2.382 82 S HA -0.144 4.338 4.470 0.020 0.000 0.228 82 S C 1.921 176.538 174.600 0.028 0.000 1.027 82 S CA 1.947 60.167 58.200 0.032 0.000 0.991 82 S CB -0.826 62.387 63.200 0.021 0.000 0.823 82 S HN 0.654 nan 8.310 nan 0.000 0.469 83 I N 1.227 121.815 120.570 0.029 0.000 2.333 83 I HA -0.050 4.132 4.170 0.020 0.000 0.246 83 I C 2.420 178.543 176.117 0.010 0.000 1.106 83 I CA 0.680 61.983 61.300 0.007 0.000 1.411 83 I CB -0.602 37.398 38.000 -0.000 0.000 1.082 83 I HN 0.195 nan 8.210 nan 0.000 0.420 84 V N 1.473 121.437 119.914 0.084 0.000 2.332 84 V HA -0.257 3.875 4.120 0.020 0.000 0.248 84 V C 1.788 178.004 176.094 0.205 0.000 1.055 84 V CA 1.552 63.964 62.300 0.187 0.000 1.038 84 V CB -1.049 30.956 31.823 0.304 0.000 0.651 84 V HN 0.441 nan 8.190 nan 0.000 0.450 85 N N 0.551 119.335 118.700 0.140 0.000 2.220 85 N HA -0.188 4.564 4.740 0.020 0.000 0.224 85 N C 1.633 177.178 175.510 0.060 0.000 1.198 85 N CA 1.202 54.320 53.050 0.114 0.000 0.866 85 N CB -0.909 37.616 38.487 0.064 0.000 0.882 85 N HN 0.725 nan 8.380 nan 0.000 0.359 86 Q N 0.248 120.061 119.800 0.020 0.000 2.643 86 Q HA -0.368 3.984 4.340 0.020 0.000 0.343 86 Q C 1.622 177.577 176.000 -0.074 0.000 0.795 86 Q CA 2.746 58.537 55.803 -0.020 0.000 1.005 86 Q CB -1.338 27.379 28.738 -0.035 0.000 1.081 86 Q HN 0.501 nan 8.270 nan 0.000 0.785 87 L N -0.694 120.427 121.223 -0.169 0.000 2.500 87 L HA -0.297 4.055 4.340 0.020 0.000 0.237 87 L C 1.305 177.923 176.870 -0.419 0.000 1.254 87 L CA 1.996 56.608 54.840 -0.379 0.000 0.793 87 L CB -0.917 40.760 42.059 -0.637 0.000 1.065 87 L HN 0.423 nan 8.230 nan 0.000 0.408 88 F N 1.079 120.945 119.950 -0.140 0.000 2.604 88 F HA 0.042 4.580 4.527 0.018 0.000 0.337 88 F C 1.168 176.920 175.800 -0.080 0.000 1.294 88 F CA 0.424 58.347 58.000 -0.129 0.000 1.066 88 F CB -0.380 38.533 39.000 -0.144 0.000 1.391 88 F HN 0.088 nan 8.300 nan 0.000 0.652 89 K N 1.969 122.392 120.400 0.039 0.000 2.558 89 K HA 0.246 4.578 4.320 0.020 0.000 0.191 89 K C 2.107 178.723 176.600 0.027 0.000 1.085 89 K CA 0.567 56.864 56.287 0.016 0.000 1.163 89 K CB -0.279 32.211 32.500 -0.018 0.000 1.559 89 K HN 0.437 nan 8.250 nan 0.000 0.466 90 A N 1.371 124.200 122.820 0.016 0.000 2.148 90 A HA -0.184 4.148 4.320 0.020 0.000 0.222 90 A C 0.790 178.387 177.584 0.021 0.000 1.161 90 A CA 1.663 53.709 52.037 0.017 0.000 0.662 90 A CB -0.313 18.697 19.000 0.016 0.000 0.799 90 A HN 0.465 nan 8.150 nan 0.000 0.466 91 E N -2.360 117.858 120.200 0.031 0.000 2.490 91 E HA 0.334 4.697 4.350 0.020 0.000 0.176 91 E C 0.591 177.206 176.600 0.027 0.000 0.781 91 E CA -0.540 55.875 56.400 0.026 0.000 0.911 91 E CB 0.454 30.167 29.700 0.022 0.000 2.014 91 E HN 0.420 nan 8.360 nan 0.000 0.388 92 R N 0.948 121.448 120.500 -0.000 0.000 0.855 92 R HA 0.017 4.369 4.340 0.020 0.000 0.046 92 R C 0.676 176.923 176.300 -0.088 0.000 0.423 92 R CA 0.857 56.931 56.100 -0.044 0.000 2.157 92 R CB -0.046 30.214 30.300 -0.066 0.000 0.469 92 R HN 0.072 nan 8.270 nan 0.000 0.801 93 K N -1.408 118.869 120.400 -0.206 0.000 3.124 93 K HA 0.510 4.842 4.320 0.020 0.000 0.255 93 K C -1.221 174.949 176.600 -0.716 0.000 1.513 93 K CA 0.354 56.449 56.287 -0.320 0.000 1.066 93 K CB -0.072 32.329 32.500 -0.164 0.000 2.122 93 K HN 0.791 nan 8.250 nan 0.000 0.398 94 A N 0.839 123.389 122.820 -0.450 0.000 2.432 94 A HA -0.085 4.247 4.320 0.020 0.000 0.685 94 A C -0.213 177.217 177.584 -0.258 0.000 0.141 94 A CA 0.747 52.520 52.037 -0.439 0.000 0.039 94 A CB -1.221 17.291 19.000 -0.812 0.000 3.967 94 A HN 0.365 nan 8.150 nan 0.000 0.547 95 K N 0.416 120.801 120.400 -0.025 0.000 2.367 95 K HA 0.460 4.792 4.320 0.020 0.000 0.195 95 K C 0.067 176.772 176.600 0.176 0.000 1.060 95 K CA 1.254 57.591 56.287 0.084 0.000 1.022 95 K CB 1.084 33.607 32.500 0.038 0.000 0.894 95 K HN 0.879 nan 8.250 nan 0.000 0.540 96 V N 1.380 121.404 119.914 0.184 0.000 2.789 96 V HA 0.652 4.784 4.120 0.020 0.000 0.311 96 V C -1.031 175.250 176.094 0.312 0.000 1.073 96 V CA -1.111 61.283 62.300 0.157 0.000 0.921 96 V CB 1.566 33.410 31.823 0.035 0.000 1.009 96 V HN 0.196 nan 8.190 nan 0.000 0.426 97 F N 0.559 120.590 119.950 0.134 0.000 2.842 97 F HA 0.924 5.463 4.527 0.021 0.000 0.319 97 F C -0.286 175.667 175.800 0.256 0.000 1.159 97 F CA -0.524 57.589 58.000 0.189 0.000 0.902 97 F CB 1.219 40.377 39.000 0.263 0.000 1.311 97 F HN 0.815 nan 8.300 nan 0.000 0.453 98 G N 0.965 110.017 108.800 0.419 0.000 2.642 98 G HA2 0.688 4.660 3.960 0.020 0.000 0.293 98 G HA3 0.688 4.660 3.960 0.020 0.000 0.293 98 G C -2.103 173.165 174.900 0.614 0.000 1.341 98 G CA -1.072 44.274 45.100 0.410 0.000 0.916 98 G HN 0.803 nan 8.290 nan 0.000 0.474 99 I N 0.733 121.616 120.570 0.523 0.000 2.412 99 I HA 0.649 4.831 4.170 0.020 0.000 0.296 99 I C 0.092 176.279 176.117 0.117 0.000 0.987 99 I CA -0.675 60.825 61.300 0.333 0.000 1.180 99 I CB 1.797 39.988 38.000 0.319 0.000 1.340 99 I HN 0.662 nan 8.210 nan 0.000 0.455 100 A N 5.937 128.668 122.820 -0.148 0.000 2.572 100 A HA 0.647 4.979 4.320 0.020 0.000 0.295 100 A C -0.724 176.678 177.584 -0.304 0.000 1.072 100 A CA -0.763 50.971 52.037 -0.505 0.000 0.691 100 A CB 1.596 19.845 19.000 -1.251 0.000 1.291 100 A HN 0.740 nan 8.150 nan 0.000 0.404 101 R N 1.085 121.408 120.500 -0.295 0.000 2.442 101 R HA 0.437 4.789 4.340 0.020 0.000 0.291 101 R C -0.709 175.421 176.300 -0.284 0.000 1.069 101 R CA 0.008 55.979 56.100 -0.214 0.000 1.022 101 R CB 0.323 30.523 30.300 -0.167 0.000 0.976 101 R HN 0.490 nan 8.270 nan 0.000 0.443 102 V N 8.213 127.994 119.914 -0.221 0.000 2.572 102 V HA 0.180 4.313 4.120 0.020 0.000 0.291 102 V C -1.739 174.190 176.094 -0.275 0.000 1.039 102 V CA -1.282 60.855 62.300 -0.272 0.000 1.055 102 V CB 0.849 32.599 31.823 -0.122 0.000 0.969 102 V HN 0.868 nan 8.190 nan 0.000 0.482 103 P HA 0.118 nan 4.420 nan 0.000 0.269 103 P C -0.026 177.197 177.300 -0.128 0.000 1.209 103 P CA -0.455 62.489 63.100 -0.259 0.000 0.776 103 P CB 0.355 31.870 31.700 -0.308 0.000 0.876 104 R N 3.912 124.365 120.500 -0.079 0.000 2.523 104 R HA -0.007 4.345 4.340 0.020 0.000 0.281 104 R C -1.927 174.367 176.300 -0.010 0.000 0.969 104 R CA -0.799 55.279 56.100 -0.036 0.000 1.093 104 R CB -0.717 29.567 30.300 -0.026 0.000 0.917 104 R HN 0.355 nan 8.270 nan 0.000 0.408 105 P HA -0.034 nan 4.420 nan 0.000 0.261 105 P C -0.909 176.408 177.300 0.027 0.000 1.183 105 P CA 0.264 63.386 63.100 0.037 0.000 0.761 105 P CB 0.795 32.513 31.700 0.030 0.000 0.785 106 A N 4.673 127.519 122.820 0.043 0.000 2.520 106 A HA 0.272 4.604 4.320 0.020 0.000 0.235 106 A C 0.803 178.384 177.584 -0.005 0.000 1.065 106 A CA 0.148 52.199 52.037 0.025 0.000 0.764 106 A CB 0.065 19.090 19.000 0.041 0.000 1.002 106 A HN 0.598 nan 8.150 nan 0.000 0.502 107 R N 1.158 121.642 120.500 -0.027 0.000 2.950 107 R HA 0.549 4.901 4.340 0.020 0.000 0.253 107 R C -0.253 175.966 176.300 -0.134 0.000 1.168 107 R CA -0.836 55.221 56.100 -0.071 0.000 1.014 107 R CB -0.124 30.142 30.300 -0.056 0.000 1.228 107 R HN 0.359 nan 8.270 nan 0.000 0.487 108 L N 1.105 122.168 121.223 -0.267 0.000 2.046 108 L HA -0.101 4.251 4.340 0.020 0.000 0.208 108 L C 2.701 179.370 176.870 -0.335 0.000 1.077 108 L CA 2.618 57.106 54.840 -0.586 0.000 0.747 108 L CB -1.416 39.920 42.059 -1.205 0.000 0.896 108 L HN 0.942 nan 8.230 nan 0.000 0.432 109 A N -0.247 122.502 122.820 -0.118 0.000 1.917 109 A HA -0.265 4.067 4.320 0.020 0.000 0.219 109 A C 2.014 179.640 177.584 0.071 0.000 1.182 109 A CA 2.089 54.164 52.037 0.065 0.000 0.633 109 A CB -0.754 18.279 19.000 0.056 0.000 0.819 109 A HN 0.483 nan 8.150 nan 0.000 0.448 110 D N 0.068 120.482 120.400 0.023 0.000 2.149 110 D HA -0.146 4.506 4.640 0.020 0.000 0.198 110 D C 1.855 178.192 176.300 0.061 0.000 0.990 110 D CA 1.347 55.370 54.000 0.038 0.000 0.839 110 D CB -0.397 40.417 40.800 0.023 0.000 0.948 110 D HN 0.594 nan 8.370 nan 0.000 0.460 111 I N 1.223 121.828 120.570 0.059 0.000 2.252 111 I HA -0.198 3.984 4.170 0.020 0.000 0.245 111 I C 2.551 178.768 176.117 0.167 0.000 1.102 111 I CA 0.896 62.259 61.300 0.104 0.000 1.385 111 I CB -0.245 37.814 38.000 0.099 0.000 1.064 111 I HN -0.081 nan 8.210 nan 0.000 0.414 112 A N 0.280 123.249 122.820 0.249 0.000 1.969 112 A HA -0.154 4.179 4.320 0.020 0.000 0.218 112 A C 2.236 179.898 177.584 0.131 0.000 1.169 112 A CA 1.247 53.426 52.037 0.236 0.000 0.635 112 A CB -0.338 18.854 19.000 0.319 0.000 0.810 112 A HN 0.334 nan 8.150 nan 0.000 0.445 113 E N -0.330 119.938 120.200 0.113 0.000 2.072 113 E HA -0.171 4.192 4.350 0.020 0.000 0.191 113 E C 2.158 178.799 176.600 0.067 0.000 0.985 113 E CA 0.965 57.412 56.400 0.078 0.000 0.801 113 E CB -0.285 29.455 29.700 0.066 0.000 0.750 113 E HN 0.633 nan 8.360 nan 0.000 0.452 114 R N 0.416 120.960 120.500 0.073 0.000 2.152 114 R HA -0.075 4.277 4.340 0.020 0.000 0.232 114 R C 0.611 176.949 176.300 0.064 0.000 1.117 114 R CA 0.918 57.057 56.100 0.066 0.000 0.981 114 R CB -0.116 30.227 30.300 0.071 0.000 0.870 114 R HN 0.220 nan 8.270 nan 0.000 0.451 115 G N -1.305 107.535 108.800 0.067 0.000 2.787 115 G HA2 0.166 4.139 3.960 0.020 0.000 0.685 115 G HA3 0.166 4.139 3.960 0.020 0.000 0.685 115 G C 0.079 175.014 174.900 0.059 0.000 1.437 115 G CA -0.453 44.681 45.100 0.058 0.000 0.872 115 G HN 0.821 nan 8.290 nan 0.000 0.566 116 G N 0.339 109.168 108.800 0.048 0.000 2.710 116 G HA2 0.330 4.302 3.960 0.020 0.000 0.668 116 G HA3 0.330 4.302 3.960 0.020 0.000 0.668 116 G C -0.375 174.552 174.900 0.044 0.000 1.320 116 G CA 0.435 45.560 45.100 0.042 0.000 0.860 116 G HN 1.460 nan 8.290 nan 0.000 0.538 117 D N -0.703 119.717 120.400 0.033 0.000 2.382 117 D HA 0.432 5.084 4.640 0.020 0.000 0.240 117 D C 0.619 176.958 176.300 0.064 0.000 1.146 117 D CA 0.164 54.187 54.000 0.038 0.000 0.897 117 D CB 1.502 42.315 40.800 0.022 0.000 1.197 117 D HN 0.512 nan 8.370 nan 0.000 0.432 118 V N 2.027 121.988 119.914 0.078 0.000 2.398 118 V HA 0.221 4.354 4.120 0.020 0.000 0.286 118 V C 0.268 176.428 176.094 0.111 0.000 1.026 118 V CA -0.865 61.500 62.300 0.108 0.000 0.868 118 V CB 1.784 33.699 31.823 0.154 0.000 0.982 118 V HN 0.212 nan 8.190 nan 0.000 0.443 119 V N 5.947 125.929 119.914 0.113 0.000 2.432 119 V HA 0.373 4.505 4.120 0.020 0.000 0.275 119 V C -0.033 176.137 176.094 0.127 0.000 1.043 119 V CA -0.292 62.100 62.300 0.154 0.000 0.925 119 V CB 1.669 33.545 31.823 0.089 0.000 0.985 119 V HN 0.639 nan 8.190 nan 0.000 0.466 120 V N 6.914 126.911 119.914 0.139 0.000 2.409 120 V HA 0.461 4.593 4.120 0.020 0.000 0.291 120 V C -0.200 175.928 176.094 0.058 0.000 1.020 120 V CA -0.534 61.793 62.300 0.046 0.000 0.848 120 V CB 1.625 33.398 31.823 -0.084 0.000 0.990 120 V HN 0.616 nan 8.190 nan 0.000 0.430 121 L N 3.977 125.227 121.223 0.044 0.000 2.282 121 L HA 0.589 4.941 4.340 0.020 0.000 0.288 121 L C -0.521 176.358 176.870 0.015 0.000 1.033 121 L CA -0.340 54.526 54.840 0.044 0.000 0.807 121 L CB 1.557 43.631 42.059 0.025 0.000 1.209 121 L HN 0.561 nan 8.230 nan 0.000 0.423 122 D N 2.659 123.057 120.400 -0.002 0.000 2.464 122 D HA 0.422 5.075 4.640 0.020 0.000 0.243 122 D C 0.837 177.180 176.300 0.072 0.000 1.104 122 D CA 0.202 54.231 54.000 0.047 0.000 0.883 122 D CB 1.201 41.985 40.800 -0.027 0.000 1.050 122 D HN 0.749 nan 8.370 nan 0.000 0.524 123 G N 2.504 111.350 108.800 0.078 0.000 2.141 123 G HA2 -0.218 3.754 3.960 0.020 0.000 0.242 123 G HA3 -0.218 3.754 3.960 0.020 0.000 0.242 123 G C 0.205 175.129 174.900 0.041 0.000 0.982 123 G CA 0.170 45.306 45.100 0.060 0.000 0.662 123 G HN 0.533 nan 8.290 nan 0.000 0.527 124 V N 0.334 120.268 119.914 0.034 0.000 2.455 124 V HA 0.423 4.555 4.120 0.020 0.000 0.273 124 V C 1.165 177.267 176.094 0.013 0.000 1.045 124 V CA 0.919 63.230 62.300 0.018 0.000 0.976 124 V CB 1.367 33.193 31.823 0.006 0.000 0.993 124 V HN 0.414 nan 8.190 nan 0.000 0.475 125 K N 3.585 123.991 120.400 0.010 0.000 2.436 125 K HA 0.407 4.739 4.320 0.020 0.000 0.198 125 K C 0.379 176.981 176.600 0.003 0.000 1.174 125 K CA -0.079 56.214 56.287 0.009 0.000 0.951 125 K CB 0.628 33.136 32.500 0.013 0.000 1.040 125 K HN 0.502 nan 8.250 nan 0.000 0.536 126 I N 3.453 124.022 120.570 -0.001 0.000 2.581 126 I HA -0.102 4.080 4.170 0.020 0.000 0.285 126 I C 1.705 177.816 176.117 -0.009 0.000 1.129 126 I CA -0.113 61.184 61.300 -0.004 0.000 1.397 126 I CB 0.978 38.974 38.000 -0.006 0.000 1.399 126 I HN -0.004 nan 8.210 nan 0.000 0.537 127 V N 3.945 123.856 119.914 -0.006 0.000 2.548 127 V HA -0.064 4.069 4.120 0.020 0.000 0.249 127 V C 2.163 178.247 176.094 -0.016 0.000 1.055 127 V CA 1.629 63.923 62.300 -0.010 0.000 1.065 127 V CB -1.224 30.597 31.823 -0.004 0.000 0.681 127 V HN 0.891 nan 8.190 nan 0.000 0.462 128 G N 1.026 109.817 108.800 -0.015 0.000 2.476 128 G HA2 -0.315 3.658 3.960 0.020 0.000 0.218 128 G HA3 -0.315 3.658 3.960 0.020 0.000 0.218 128 G C 1.415 176.297 174.900 -0.030 0.000 1.164 128 G CA 1.315 46.403 45.100 -0.019 0.000 0.768 128 G HN 0.564 nan 8.290 nan 0.000 0.560 129 N N 0.696 119.377 118.700 -0.032 0.000 2.106 129 N HA -0.033 4.719 4.740 0.020 0.000 0.188 129 N C 2.284 177.759 175.510 -0.058 0.000 1.029 129 N CA 0.878 53.900 53.050 -0.047 0.000 0.848 129 N CB -0.377 38.085 38.487 -0.042 0.000 1.007 129 N HN 0.375 nan 8.380 nan 0.000 0.423 130 I N 0.613 121.156 120.570 -0.045 0.000 2.163 130 I HA -0.206 3.977 4.170 0.020 0.000 0.243 130 I C 2.384 178.469 176.117 -0.053 0.000 1.085 130 I CA 1.511 62.782 61.300 -0.048 0.000 1.347 130 I CB -0.722 37.259 38.000 -0.031 0.000 1.044 130 I HN 0.170 nan 8.210 nan 0.000 0.408 131 G N 0.252 109.027 108.800 -0.043 0.000 2.408 131 G HA2 -0.176 3.796 3.960 0.020 0.000 0.217 131 G HA3 -0.176 3.796 3.960 0.020 0.000 0.217 131 G C 1.837 176.707 174.900 -0.051 0.000 1.150 131 G CA 0.766 45.843 45.100 -0.039 0.000 0.776 131 G HN 0.501 nan 8.290 nan 0.000 0.542 132 A N 0.573 123.356 122.820 -0.060 0.000 1.929 132 A HA 0.153 4.485 4.320 0.020 0.000 0.216 132 A C 2.344 179.866 177.584 -0.104 0.000 1.176 132 A CA 0.942 52.932 52.037 -0.078 0.000 0.628 132 A CB -0.270 18.687 19.000 -0.071 0.000 0.816 132 A HN 0.363 nan 8.150 nan 0.000 0.444 133 I N -0.566 119.938 120.570 -0.109 0.000 2.315 133 I HA -0.192 3.990 4.170 0.020 0.000 0.248 133 I C 2.290 178.340 176.117 -0.112 0.000 1.117 133 I CA 0.810 62.028 61.300 -0.137 0.000 1.404 133 I CB -0.181 37.719 38.000 -0.167 0.000 1.071 133 I HN 0.141 nan 8.210 nan 0.000 0.419 134 V N 0.787 120.650 119.914 -0.084 0.000 2.332 134 V HA -0.290 3.842 4.120 0.020 0.000 0.248 134 V C 2.572 178.613 176.094 -0.088 0.000 1.055 134 V CA 1.904 64.169 62.300 -0.059 0.000 1.038 134 V CB -0.681 31.123 31.823 -0.032 0.000 0.651 134 V HN 0.374 nan 8.190 nan 0.000 0.450 135 R N -0.634 119.774 120.500 -0.154 0.000 2.075 135 R HA -0.115 4.237 4.340 0.020 0.000 0.232 135 R C 2.443 178.597 176.300 -0.243 0.000 1.126 135 R CA 1.840 57.743 56.100 -0.328 0.000 0.963 135 R CB -0.684 29.405 30.300 -0.352 0.000 0.858 135 R HN 0.480 nan 8.270 nan 0.000 0.435 136 T N 0.483 114.940 114.554 -0.161 0.000 2.684 136 T HA -0.135 4.227 4.350 0.020 0.000 0.267 136 T C 1.971 176.624 174.700 -0.079 0.000 1.036 136 T CA 1.776 63.808 62.100 -0.114 0.000 1.148 136 T CB -0.155 68.644 68.868 -0.115 0.000 0.863 136 T HN 0.202 nan 8.240 nan 0.000 0.436 137 S N 1.037 116.690 115.700 -0.077 0.000 2.383 137 S HA 0.004 4.486 4.470 0.020 0.000 0.227 137 S C 1.925 176.527 174.600 0.003 0.000 1.026 137 S CA 0.635 58.813 58.200 -0.037 0.000 0.981 137 S CB -0.404 62.775 63.200 -0.034 0.000 0.818 137 S HN 0.314 nan 8.310 nan 0.000 0.472 138 L N 1.997 123.215 121.223 -0.007 0.000 2.005 138 L HA 0.025 4.377 4.340 0.020 0.000 0.207 138 L C 2.367 179.275 176.870 0.065 0.000 1.072 138 L CA 1.984 56.848 54.840 0.041 0.000 0.744 138 L CB -0.951 41.139 42.059 0.052 0.000 0.895 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 A N -0.649 122.175 122.820 0.007 0.000 1.978 139 A HA -0.127 4.205 4.320 0.020 0.000 0.220 139 A C 2.099 179.808 177.584 0.209 0.000 1.170 139 A CA 1.931 54.004 52.037 0.060 0.000 0.636 139 A CB -0.848 18.141 19.000 -0.019 0.000 0.810 139 A HN 0.515 nan 8.150 nan 0.000 0.448 140 L N -1.627 119.684 121.223 0.146 0.000 2.628 140 L HA 0.270 4.623 4.340 0.020 0.000 0.229 140 L C 1.477 178.367 176.870 0.033 0.000 1.137 140 L CA 0.468 55.370 54.840 0.103 0.000 0.909 140 L CB 0.019 42.063 42.059 -0.024 0.000 1.137 140 L HN 0.580 nan 8.230 nan 0.000 0.470 141 G N 0.186 109.108 108.800 0.202 0.000 2.157 141 G HA2 -0.248 3.724 3.960 0.020 0.000 0.239 141 G HA3 -0.248 3.724 3.960 0.020 0.000 0.239 141 G C 0.475 175.428 174.900 0.089 0.000 0.982 141 G CA -0.042 45.181 45.100 0.206 0.000 0.650 141 G HN 0.466 nan 8.290 nan 0.000 0.527 142 A N 0.118 122.969 122.820 0.052 0.000 2.520 142 A HA 0.711 5.044 4.320 0.020 0.000 0.235 142 A C 1.850 179.474 177.584 0.067 0.000 1.065 142 A CA 1.085 53.150 52.037 0.047 0.000 0.764 142 A CB 0.247 19.270 19.000 0.037 0.000 1.002 142 A HN 1.816 nan 8.150 nan 0.000 0.502 143 A N 1.748 124.609 122.820 0.068 0.000 1.933 143 A HA 0.425 4.757 4.320 0.020 0.000 0.218 143 A C 1.342 178.972 177.584 0.076 0.000 1.175 143 A CA 2.010 54.094 52.037 0.077 0.000 0.628 143 A CB -0.574 18.477 19.000 0.085 0.000 0.814 143 A HN 2.484 nan 8.150 nan 0.000 0.444 144 G N -2.523 106.320 108.800 0.072 0.000 2.322 144 G HA2 0.456 4.428 3.960 0.020 0.000 0.295 144 G HA3 0.456 4.428 3.960 0.020 0.000 0.295 144 G C -1.605 173.331 174.900 0.058 0.000 1.369 144 G CA -0.561 44.576 45.100 0.063 0.000 0.821 144 G HN 0.310 nan 8.290 nan 0.000 0.536 145 I N 0.153 120.749 120.570 0.043 0.000 2.499 145 I HA 0.479 4.661 4.170 0.020 0.000 0.288 145 I C -0.403 175.733 176.117 0.032 0.000 1.048 145 I CA -1.094 60.228 61.300 0.037 0.000 1.062 145 I CB 2.378 40.387 38.000 0.014 0.000 1.238 145 I HN 0.278 nan 8.210 nan 0.000 0.426 146 V N 7.046 126.989 119.914 0.048 0.000 2.394 146 V HA 0.432 4.564 4.120 0.020 0.000 0.282 146 V C -0.093 176.032 176.094 0.051 0.000 1.031 146 V CA -0.517 61.809 62.300 0.044 0.000 0.881 146 V CB 1.559 33.429 31.823 0.079 0.000 0.982 146 V HN 0.447 nan 8.190 nan 0.000 0.451 147 L N 5.712 126.959 121.223 0.041 0.000 2.287 147 L HA 0.623 4.975 4.340 0.020 0.000 0.287 147 L C -0.613 176.296 176.870 0.065 0.000 1.022 147 L CA -0.590 54.276 54.840 0.044 0.000 0.814 147 L CB 1.789 43.862 42.059 0.024 0.000 1.217 147 L HN 0.352 nan 8.230 nan 0.000 0.420 148 V N 2.098 122.067 119.914 0.092 0.000 2.495 148 V HA 0.274 4.406 4.120 0.020 0.000 0.298 148 V C -0.192 175.961 176.094 0.099 0.000 1.031 148 V CA -0.333 62.042 62.300 0.124 0.000 0.871 148 V CB 1.541 33.507 31.823 0.239 0.000 0.988 148 V HN 0.828 nan 8.190 nan 0.000 0.432 149 D N 2.682 123.128 120.400 0.077 0.000 2.800 149 D HA -0.166 4.486 4.640 0.020 0.000 0.232 149 D C 1.468 177.796 176.300 0.046 0.000 1.137 149 D CA 1.334 55.371 54.000 0.061 0.000 0.718 149 D CB -0.671 40.173 40.800 0.075 0.000 1.084 149 D HN 0.849 nan 8.370 nan 0.000 0.432 150 S N -1.248 114.475 115.700 0.039 0.000 2.528 150 S HA 0.027 4.509 4.470 0.020 0.000 0.219 150 S C 0.770 175.382 174.600 0.021 0.000 0.985 150 S CA 0.527 58.743 58.200 0.028 0.000 0.914 150 S CB 0.497 63.712 63.200 0.024 0.000 0.776 150 S HN 0.145 nan 8.310 nan 0.000 0.526 151 D N 0.422 120.835 120.400 0.021 0.000 2.981 151 D HA -0.100 4.552 4.640 0.020 0.000 0.223 151 D C -0.745 175.563 176.300 0.015 0.000 1.151 151 D CA 0.768 54.777 54.000 0.016 0.000 0.827 151 D CB -1.795 39.014 40.800 0.014 0.000 1.101 151 D HN 0.488 nan 8.370 nan 0.000 0.426 152 L N -0.865 120.368 121.223 0.017 0.000 2.333 152 L HA 0.717 5.069 4.340 0.020 0.000 0.269 152 L C 1.421 178.303 176.870 0.019 0.000 1.010 152 L CA -0.374 54.477 54.840 0.018 0.000 0.818 152 L CB 1.696 43.766 42.059 0.017 0.000 1.306 152 L HN -0.058 nan 8.230 nan 0.000 0.430 153 A N 0.538 123.372 122.820 0.022 0.000 2.014 153 A HA 0.174 4.506 4.320 0.020 0.000 0.210 153 A C 0.802 178.404 177.584 0.029 0.000 1.188 153 A CA 0.689 52.739 52.037 0.021 0.000 0.731 153 A CB 0.344 19.355 19.000 0.017 0.000 0.858 153 A HN 0.614 nan 8.150 nan 0.000 0.464 154 T N -1.320 113.257 114.554 0.038 0.000 2.909 154 T HA 0.453 4.816 4.350 0.020 0.000 0.299 154 T C 0.925 175.654 174.700 0.049 0.000 1.073 154 T CA -0.051 62.079 62.100 0.050 0.000 0.999 154 T CB 0.954 69.862 68.868 0.067 0.000 1.098 154 T HN 0.525 nan 8.240 nan 0.000 0.477 155 I N 2.571 123.173 120.570 0.054 0.000 2.614 155 I HA 0.218 4.400 4.170 0.020 0.000 0.258 155 I C 2.177 178.307 176.117 0.021 0.000 1.189 155 I CA 1.396 62.712 61.300 0.026 0.000 1.462 155 I CB -0.340 37.672 38.000 0.021 0.000 1.092 155 I HN 0.552 nan 8.210 nan 0.000 0.442 156 A N 0.784 123.679 122.820 0.125 0.000 2.216 156 A HA -0.137 4.195 4.320 0.020 0.000 0.214 156 A C 1.096 178.743 177.584 0.106 0.000 1.160 156 A CA 0.483 52.635 52.037 0.192 0.000 0.725 156 A CB -0.921 18.244 19.000 0.274 0.000 0.784 156 A HN 0.622 nan 8.150 nan 0.000 0.472 157 D N 0.154 120.595 120.400 0.067 0.000 2.629 157 D HA -0.088 4.564 4.640 0.020 0.000 0.228 157 D C 1.081 177.412 176.300 0.050 0.000 1.127 157 D CA 0.405 54.443 54.000 0.064 0.000 0.855 157 D CB 0.375 41.203 40.800 0.047 0.000 1.180 157 D HN 0.382 nan 8.370 nan 0.000 0.484 158 R N 3.088 123.624 120.500 0.061 0.000 2.115 158 R HA -0.090 4.262 4.340 0.020 0.000 0.230 158 R C 2.286 178.606 176.300 0.034 0.000 1.111 158 R CA 0.918 57.047 56.100 0.050 0.000 0.976 158 R CB 0.102 30.427 30.300 0.040 0.000 0.870 158 R HN 0.483 nan 8.270 nan 0.000 0.445 159 R N 0.359 120.878 120.500 0.032 0.000 2.081 159 R HA -0.131 4.221 4.340 0.020 0.000 0.235 159 R C 2.220 178.523 176.300 0.006 0.000 1.131 159 R CA 1.155 57.267 56.100 0.020 0.000 0.960 159 R CB -0.463 29.851 30.300 0.023 0.000 0.856 159 R HN 0.101 nan 8.270 nan 0.000 0.436 160 L N 1.099 122.320 121.223 -0.004 0.000 2.093 160 L HA -0.076 4.277 4.340 0.020 0.000 0.208 160 L C 1.972 178.813 176.870 -0.048 0.000 1.085 160 L CA 1.423 56.246 54.840 -0.028 0.000 0.755 160 L CB -0.374 41.661 42.059 -0.040 0.000 0.904 160 L HN 0.153 nan 8.230 nan 0.000 0.435 161 L N -0.744 120.450 121.223 -0.048 0.000 2.021 161 L HA -0.307 4.045 4.340 0.020 0.000 0.215 161 L C 2.825 179.693 176.870 -0.004 0.000 1.074 161 L CA 1.768 56.580 54.840 -0.048 0.000 0.760 161 L CB -0.394 41.677 42.059 0.020 0.000 0.889 161 L HN 0.298 nan 8.230 nan 0.000 0.433 162 R N -0.873 119.635 120.500 0.013 0.000 2.055 162 R HA -0.046 4.306 4.340 0.020 0.000 0.226 162 R C 2.370 178.681 176.300 0.017 0.000 1.135 162 R CA 1.114 57.227 56.100 0.022 0.000 0.959 162 R CB -0.488 29.823 30.300 0.017 0.000 0.854 162 R HN 0.331 nan 8.270 nan 0.000 0.431 163 A N 1.316 124.140 122.820 0.006 0.000 1.978 163 A HA -0.187 4.146 4.320 0.020 0.000 0.220 163 A C 2.101 179.689 177.584 0.007 0.000 1.170 163 A CA 2.038 54.076 52.037 0.001 0.000 0.636 163 A CB -0.484 18.511 19.000 -0.009 0.000 0.810 163 A HN 0.448 nan 8.150 nan 0.000 0.448 164 S N -2.339 113.368 115.700 0.010 0.000 2.593 164 S HA 0.169 4.651 4.470 0.020 0.000 0.217 164 S C 0.876 175.564 174.600 0.145 0.000 0.966 164 S CA 0.607 58.832 58.200 0.042 0.000 0.914 164 S CB -0.181 63.023 63.200 0.006 0.000 0.776 164 S HN 0.454 nan 8.310 nan 0.000 0.523 165 R N 0.380 120.946 120.500 0.110 0.000 3.641 165 R HA -0.157 4.195 4.340 0.020 0.000 0.286 165 R C 1.024 177.394 176.300 0.116 0.000 1.153 165 R CA 0.831 57.019 56.100 0.146 0.000 0.775 165 R CB -2.123 28.319 30.300 0.237 0.000 1.215 165 R HN 1.205 nan 8.270 nan 0.000 0.474 166 G N -2.121 106.709 108.800 0.050 0.000 2.143 166 G HA2 -0.393 3.579 3.960 0.020 0.000 0.248 166 G HA3 -0.393 3.579 3.960 0.020 0.000 0.248 166 G C 0.349 175.182 174.900 -0.110 0.000 0.991 166 G CA 0.389 45.475 45.100 -0.024 0.000 0.689 166 G HN 0.474 nan 8.290 nan 0.000 0.522 167 Y N -0.869 119.405 120.300 -0.045 0.000 2.511 167 Y HA 0.292 4.853 4.550 0.018 0.000 0.279 167 Y C 2.546 178.387 175.900 -0.097 0.000 1.157 167 Y CA 0.855 58.935 58.100 -0.033 0.000 1.300 167 Y CB 0.344 38.792 38.460 -0.020 0.000 1.052 167 Y HN 0.243 nan 8.280 nan 0.000 0.529 168 V N -0.313 119.520 119.914 -0.136 0.000 2.688 168 V HA -0.281 3.851 4.120 0.020 0.000 0.256 168 V C 1.111 177.019 176.094 -0.311 0.000 1.084 168 V CA 1.912 64.031 62.300 -0.301 0.000 1.103 168 V CB -0.448 31.094 31.823 -0.468 0.000 0.688 168 V HN 0.338 nan 8.190 nan 0.000 0.480 169 F N -0.685 119.297 119.950 0.053 0.000 2.664 169 F HA 0.279 4.820 4.527 0.022 0.000 0.303 169 F C 2.147 177.972 175.800 0.041 0.000 1.092 169 F CA 0.361 58.382 58.000 0.034 0.000 1.305 169 F CB -0.288 38.721 39.000 0.015 0.000 1.054 169 F HN 0.037 nan 8.300 nan 0.000 0.565 170 S N 0.567 116.377 115.700 0.183 0.000 2.528 170 S HA 0.256 4.738 4.470 0.020 0.000 0.219 170 S C 0.452 175.139 174.600 0.144 0.000 0.985 170 S CA 0.091 58.387 58.200 0.160 0.000 0.914 170 S CB -0.143 63.169 63.200 0.187 0.000 0.776 170 S HN 0.369 nan 8.310 nan 0.000 0.526 171 L N -1.870 119.431 121.223 0.130 0.000 2.479 171 L HA 0.707 5.060 4.340 0.020 0.000 0.255 171 L C -3.451 173.475 176.870 0.092 0.000 1.026 171 L CA -2.668 52.234 54.840 0.103 0.000 0.842 171 L CB 1.364 43.479 42.059 0.094 0.000 1.444 171 L HN -0.334 nan 8.230 nan 0.000 0.409 172 P HA 0.265 nan 4.420 nan 0.000 0.276 172 P C -0.958 176.370 177.300 0.047 0.000 1.253 172 P CA -0.092 63.046 63.100 0.064 0.000 0.766 172 P CB 1.252 32.981 31.700 0.048 0.000 0.845 173 V N 5.176 125.117 119.914 0.045 0.000 2.444 173 V HA 0.406 4.539 4.120 0.020 0.000 0.294 173 V C -0.033 176.072 176.094 0.018 0.000 1.022 173 V CA -0.606 61.708 62.300 0.023 0.000 0.850 173 V CB 2.193 34.018 31.823 0.005 0.000 0.992 173 V HN 0.220 nan 8.190 nan 0.000 0.426 174 V N 5.930 125.845 119.914 0.002 0.000 2.577 174 V HA 0.475 4.607 4.120 0.020 0.000 0.303 174 V C -0.274 175.817 176.094 -0.006 0.000 1.042 174 V CA -0.611 61.682 62.300 -0.012 0.000 0.872 174 V CB 2.022 33.810 31.823 -0.059 0.000 0.998 174 V HN 0.663 nan 8.190 nan 0.000 0.423 175 L N 4.180 125.404 121.223 0.001 0.000 2.349 175 L HA 0.820 5.173 4.340 0.020 0.000 0.275 175 L C 0.400 177.272 176.870 0.004 0.000 1.115 175 L CA 0.128 54.974 54.840 0.011 0.000 0.820 175 L CB 1.234 43.302 42.059 0.016 0.000 1.135 175 L HN 0.845 nan 8.230 nan 0.000 0.445 176 A N 2.499 125.331 122.820 0.020 0.000 2.587 176 A HA 0.571 4.903 4.320 0.020 0.000 0.293 176 A C -1.446 176.164 177.584 0.044 0.000 1.087 176 A CA -0.825 51.225 52.037 0.021 0.000 0.692 176 A CB 1.405 20.411 19.000 0.011 0.000 1.291 176 A HN 0.592 nan 8.150 nan 0.000 0.407 177 D N 0.274 120.693 120.400 0.032 0.000 2.313 177 D HA 0.264 4.917 4.640 0.020 0.000 0.247 177 D C 1.221 177.539 176.300 0.030 0.000 1.094 177 D CA -0.319 53.698 54.000 0.029 0.000 0.925 177 D CB 1.258 42.064 40.800 0.010 0.000 1.188 177 D HN 0.609 nan 8.370 nan 0.000 0.430 178 R N 0.869 121.373 120.500 0.006 0.000 2.094 178 R HA -0.179 4.173 4.340 0.020 0.000 0.239 178 R C 2.018 178.216 176.300 -0.170 0.000 1.137 178 R CA 1.644 57.689 56.100 -0.091 0.000 0.943 178 R CB 0.043 30.247 30.300 -0.161 0.000 0.850 178 R HN 0.564 nan 8.270 nan 0.000 0.433 179 E N 0.392 120.522 120.200 -0.118 0.000 2.051 179 E HA -0.278 4.084 4.350 0.020 0.000 0.192 179 E C 1.745 178.324 176.600 -0.034 0.000 0.991 179 E CA 1.445 57.787 56.400 -0.098 0.000 0.799 179 E CB -0.571 29.091 29.700 -0.064 0.000 0.748 179 E HN 0.529 nan 8.360 nan 0.000 0.449 180 E N 1.410 121.610 120.200 0.001 0.000 2.070 180 E HA -0.222 4.140 4.350 0.020 0.000 0.197 180 E C 2.147 178.811 176.600 0.106 0.000 1.004 180 E CA 1.477 57.903 56.400 0.044 0.000 0.805 180 E CB -0.167 29.550 29.700 0.029 0.000 0.744 180 E HN 0.315 nan 8.360 nan 0.000 0.451 181 A N 0.575 123.462 122.820 0.113 0.000 1.883 181 A HA -0.162 4.170 4.320 0.020 0.000 0.217 181 A C 2.456 180.194 177.584 0.257 0.000 1.186 181 A CA 1.691 53.868 52.037 0.234 0.000 0.624 181 A CB -0.802 18.377 19.000 0.298 0.000 0.822 181 A HN 0.246 nan 8.150 nan 0.000 0.444 182 V N -0.205 119.756 119.914 0.078 0.000 2.295 182 V HA -0.217 3.915 4.120 0.020 0.000 0.246 182 V C 2.809 178.932 176.094 0.050 0.000 1.049 182 V CA 2.351 64.668 62.300 0.028 0.000 1.024 182 V CB -0.757 30.972 31.823 -0.158 0.000 0.648 182 V HN 0.569 nan 8.190 nan 0.000 0.447 183 S N -0.188 115.543 115.700 0.051 0.000 2.382 183 S HA -0.192 4.290 4.470 0.020 0.000 0.228 183 S C 1.761 176.417 174.600 0.094 0.000 1.027 183 S CA 1.888 60.120 58.200 0.053 0.000 0.991 183 S CB -0.458 62.771 63.200 0.048 0.000 0.823 183 S HN 0.656 nan 8.310 nan 0.000 0.469 184 F N 2.612 122.574 119.950 0.020 0.000 2.075 184 F HA -0.071 4.470 4.527 0.023 0.000 0.297 184 F C 1.752 177.573 175.800 0.035 0.000 1.113 184 F CA 1.266 59.284 58.000 0.029 0.000 1.218 184 F CB -0.605 38.419 39.000 0.040 0.000 0.984 184 F HN 0.078 nan 8.300 nan 0.000 0.472 185 L N 0.204 121.243 121.223 -0.306 0.000 2.012 185 L HA -0.234 4.118 4.340 0.020 0.000 0.210 185 L C 2.845 179.559 176.870 -0.260 0.000 1.073 185 L CA 1.721 56.322 54.840 -0.397 0.000 0.748 185 L CB -0.854 41.166 42.059 -0.064 0.000 0.891 185 L HN 0.158 nan 8.230 nan 0.000 0.431 186 R N 0.737 121.162 120.500 -0.125 0.000 2.096 186 R HA -0.211 4.141 4.340 0.020 0.000 0.240 186 R C 1.481 177.722 176.300 -0.099 0.000 1.139 186 R CA 2.267 58.317 56.100 -0.083 0.000 0.952 186 R CB -0.293 29.983 30.300 -0.040 0.000 0.854 186 R HN 0.554 nan 8.270 nan 0.000 0.436 187 D N -1.520 118.816 120.400 -0.106 0.000 2.328 187 D HA -0.032 4.621 4.640 0.020 0.000 0.226 187 D C 0.535 176.769 176.300 -0.110 0.000 1.066 187 D CA 0.203 54.157 54.000 -0.077 0.000 0.861 187 D CB -0.219 40.564 40.800 -0.028 0.000 0.912 187 D HN 0.160 nan 8.370 nan 0.000 0.521 188 N N 0.527 119.100 118.700 -0.210 0.000 2.187 188 N HA -0.016 4.736 4.740 0.020 0.000 0.212 188 N C -0.610 174.806 175.510 -0.156 0.000 1.152 188 N CA -0.051 52.875 53.050 -0.207 0.000 0.872 188 N CB 0.503 38.757 38.487 -0.387 0.000 1.025 188 N HN -0.089 nan 8.380 nan 0.000 0.514 189 D N 1.081 121.403 120.400 -0.130 0.000 2.686 189 D HA -0.168 4.484 4.640 0.020 0.000 0.235 189 D C -0.754 175.491 176.300 -0.091 0.000 1.160 189 D CA 0.735 54.681 54.000 -0.090 0.000 0.645 189 D CB -1.192 39.574 40.800 -0.058 0.000 1.039 189 D HN 0.409 nan 8.370 nan 0.000 0.423 190 I N 0.242 120.736 120.570 -0.126 0.000 2.359 190 I HA 0.438 4.620 4.170 0.020 0.000 0.284 190 I C 0.874 176.950 176.117 -0.068 0.000 1.018 190 I CA -0.801 60.441 61.300 -0.098 0.000 1.173 190 I CB 1.384 39.301 38.000 -0.138 0.000 1.326 190 I HN 0.136 nan 8.210 nan 0.000 0.462 191 A N 7.059 129.853 122.820 -0.044 0.000 2.462 191 A HA 0.539 4.871 4.320 0.020 0.000 0.243 191 A C -0.363 177.209 177.584 -0.020 0.000 1.076 191 A CA -0.220 51.800 52.037 -0.029 0.000 0.773 191 A CB 0.280 19.264 19.000 -0.026 0.000 1.010 191 A HN 0.680 nan 8.150 nan 0.000 0.493 192 L N 0.830 122.050 121.223 -0.005 0.000 2.325 192 L HA 0.880 5.232 4.340 0.020 0.000 0.278 192 L C -0.372 176.481 176.870 -0.028 0.000 1.023 192 L CA -0.426 54.411 54.840 -0.004 0.000 0.811 192 L CB 1.275 43.365 42.059 0.051 0.000 1.249 192 L HN 0.657 nan 8.230 nan 0.000 0.431 193 M N 2.896 122.452 119.600 -0.073 0.000 2.530 193 M HA 0.589 5.081 4.480 0.020 0.000 0.307 193 M C -1.207 174.989 176.300 -0.174 0.000 1.161 193 M CA -0.864 54.377 55.300 -0.099 0.000 0.903 193 M CB 2.616 35.156 32.600 -0.099 0.000 1.711 193 M HN 0.464 nan 8.290 nan 0.000 0.451 194 V N 3.386 123.206 119.914 -0.156 0.000 2.427 194 V HA 0.391 4.524 4.120 0.020 0.000 0.286 194 V C -0.372 175.583 176.094 -0.232 0.000 1.034 194 V CA -0.713 61.462 62.300 -0.207 0.000 0.893 194 V CB 1.730 33.489 31.823 -0.108 0.000 0.982 194 V HN 0.646 nan 8.190 nan 0.000 0.452 195 L N 5.219 126.232 121.223 -0.349 0.000 2.281 195 L HA 0.584 4.936 4.340 0.020 0.000 0.285 195 L C -0.177 176.614 176.870 -0.131 0.000 1.074 195 L CA 0.670 55.345 54.840 -0.275 0.000 0.817 195 L CB 0.759 42.548 42.059 -0.450 0.000 1.168 195 L HN 0.674 nan 8.230 nan 0.000 0.434 196 D N 0.111 120.467 120.400 -0.073 0.000 2.694 196 D HA 0.201 4.853 4.640 0.020 0.000 0.260 196 D C -0.695 175.593 176.300 -0.020 0.000 1.250 196 D CA -0.323 53.657 54.000 -0.034 0.000 0.763 196 D CB 1.651 42.431 40.800 -0.034 0.000 1.311 196 D HN 0.429 nan 8.370 nan 0.000 0.420 197 T N -0.961 113.589 114.554 -0.007 0.000 2.766 197 T HA 0.292 4.654 4.350 0.020 0.000 0.295 197 T C 0.116 174.812 174.700 -0.007 0.000 1.024 197 T CA -0.068 62.029 62.100 -0.004 0.000 1.018 197 T CB 0.347 69.216 68.868 0.002 0.000 1.002 197 T HN 0.414 nan 8.240 nan 0.000 0.532 198 D N 0.047 120.443 120.400 -0.005 0.000 2.686 198 D HA -0.115 4.537 4.640 0.020 0.000 0.235 198 D C 0.587 176.881 176.300 -0.009 0.000 1.160 198 D CA 1.321 55.318 54.000 -0.006 0.000 0.645 198 D CB -1.408 39.390 40.800 -0.003 0.000 1.039 198 D HN 0.973 nan 8.370 nan 0.000 0.423 199 G N 0.474 109.265 108.800 -0.014 0.000 2.528 199 G HA2 0.330 4.302 3.960 0.020 0.000 0.289 199 G HA3 0.330 4.302 3.960 0.020 0.000 0.289 199 G C 1.034 175.924 174.900 -0.016 0.000 1.192 199 G CA 0.006 45.095 45.100 -0.019 0.000 0.921 199 G HN 0.112 nan 8.290 nan 0.000 0.512 200 D N -1.320 119.070 120.400 -0.017 0.000 2.347 200 D HA -0.007 4.645 4.640 0.020 0.000 0.213 200 D C 0.513 176.804 176.300 -0.016 0.000 0.985 200 D CA 0.247 54.238 54.000 -0.015 0.000 0.879 200 D CB 0.341 41.133 40.800 -0.014 0.000 0.919 200 D HN 0.009 nan 8.370 nan 0.000 0.526 201 L N 0.764 121.975 121.223 -0.021 0.000 2.370 201 L HA 0.583 4.935 4.340 0.020 0.000 0.266 201 L C 0.337 177.195 176.870 -0.020 0.000 1.002 201 L CA -0.734 54.093 54.840 -0.021 0.000 0.818 201 L CB 1.860 43.902 42.059 -0.028 0.000 1.325 201 L HN -0.033 nan 8.230 nan 0.000 0.418 202 G N 1.086 109.877 108.800 -0.016 0.000 2.356 202 G HA2 0.407 4.379 3.960 0.020 0.000 0.298 202 G HA3 0.407 4.379 3.960 0.020 0.000 0.298 202 G C 0.881 175.774 174.900 -0.012 0.000 1.145 202 G CA -0.369 44.724 45.100 -0.011 0.000 0.850 202 G HN 0.497 nan 8.290 nan 0.000 0.487 203 V N 2.418 122.329 119.914 -0.006 0.000 2.370 203 V HA -0.201 3.931 4.120 0.020 0.000 0.252 203 V C 2.745 178.839 176.094 -0.000 0.000 1.068 203 V CA 2.175 64.475 62.300 0.000 0.000 1.061 203 V CB -0.293 31.542 31.823 0.020 0.000 0.656 203 V HN 0.800 nan 8.190 nan 0.000 0.455 204 K N -0.725 119.677 120.400 0.003 0.000 2.442 204 K HA -0.149 4.183 4.320 0.020 0.000 0.198 204 K C 1.135 177.728 176.600 -0.012 0.000 1.044 204 K CA 1.320 57.607 56.287 0.000 0.000 0.948 204 K CB -0.143 32.361 32.500 0.006 0.000 0.762 204 K HN 0.533 nan 8.250 nan 0.000 0.472 205 D N -0.017 120.374 120.400 -0.015 0.000 2.369 205 D HA -0.016 4.636 4.640 0.020 0.000 0.211 205 D C 1.283 177.567 176.300 -0.026 0.000 1.077 205 D CA 0.026 54.014 54.000 -0.020 0.000 0.842 205 D CB 0.285 41.075 40.800 -0.017 0.000 0.947 205 D HN -0.023 nan 8.370 nan 0.000 0.509 206 L N 0.878 122.083 121.223 -0.029 0.000 2.127 206 L HA -0.000 4.352 4.340 0.020 0.000 0.211 206 L C 2.218 179.062 176.870 -0.043 0.000 1.089 206 L CA 1.406 56.224 54.840 -0.036 0.000 0.757 206 L CB -0.855 41.184 42.059 -0.033 0.000 0.899 206 L HN 0.096 nan 8.230 nan 0.000 0.434 207 G N -1.618 107.153 108.800 -0.049 0.000 2.471 207 G HA2 -0.224 3.748 3.960 0.020 0.000 0.219 207 G HA3 -0.224 3.748 3.960 0.020 0.000 0.219 207 G C 1.191 176.066 174.900 -0.041 0.000 1.125 207 G CA 0.667 45.733 45.100 -0.057 0.000 0.775 207 G HN 0.366 nan 8.290 nan 0.000 0.548 208 D N -0.252 120.129 120.400 -0.032 0.000 2.219 208 D HA -0.028 4.624 4.640 0.020 0.000 0.205 208 D C 1.512 177.798 176.300 -0.023 0.000 0.970 208 D CA 0.304 54.289 54.000 -0.024 0.000 0.851 208 D CB 0.023 40.811 40.800 -0.020 0.000 0.943 208 D HN 0.270 nan 8.370 nan 0.000 0.488 209 R N 0.673 121.157 120.500 -0.026 0.000 2.347 209 R HA 0.305 4.657 4.340 0.020 0.000 0.304 209 R C 0.780 177.067 176.300 -0.022 0.000 1.072 209 R CA -0.090 55.996 56.100 -0.023 0.000 0.980 209 R CB 0.901 31.186 30.300 -0.025 0.000 0.986 209 R HN -0.071 nan 8.270 nan 0.000 0.448 210 A N 4.133 126.943 122.820 -0.017 0.000 1.975 210 A HA 0.016 4.348 4.320 0.020 0.000 0.215 210 A C 0.175 177.752 177.584 -0.012 0.000 1.170 210 A CA 0.775 52.804 52.037 -0.014 0.000 0.656 210 A CB 0.070 19.064 19.000 -0.009 0.000 0.821 210 A HN 0.731 nan 8.150 nan 0.000 0.449 211 D N -0.323 120.069 120.400 -0.012 0.000 2.388 211 D HA 0.380 5.032 4.640 0.020 0.000 0.254 211 D C 0.616 176.909 176.300 -0.012 0.000 1.111 211 D CA -0.484 53.510 54.000 -0.010 0.000 0.993 211 D CB 0.588 41.381 40.800 -0.012 0.000 1.118 211 D HN 0.490 nan 8.370 nan 0.000 0.502 212 R N -0.093 120.402 120.500 -0.008 0.000 2.707 212 R HA 0.564 4.916 4.340 0.020 0.000 0.270 212 R C 0.173 176.467 176.300 -0.010 0.000 1.083 212 R CA -0.401 55.696 56.100 -0.005 0.000 1.182 212 R CB 0.648 30.951 30.300 0.007 0.000 1.084 212 R HN 0.551 nan 8.270 nan 0.000 0.528 213 M N -0.941 118.655 119.600 -0.006 0.000 2.683 213 M HA 0.674 5.166 4.480 0.020 0.000 0.274 213 M C -1.762 174.540 176.300 0.004 0.000 1.272 213 M CA -1.136 54.157 55.300 -0.012 0.000 0.833 213 M CB 2.371 34.957 32.600 -0.023 0.000 1.708 213 M HN 0.675 nan 8.290 nan 0.000 0.463 214 A N 1.859 124.679 122.820 0.000 0.000 2.317 214 A HA 0.785 5.117 4.320 0.020 0.000 0.327 214 A C -1.309 176.251 177.584 -0.041 0.000 1.178 214 A CA -0.613 51.432 52.037 0.015 0.000 0.817 214 A CB 0.990 20.018 19.000 0.046 0.000 1.189 214 A HN 0.635 nan 8.150 nan 0.000 0.489 215 L N 2.790 123.986 121.223 -0.044 0.000 2.305 215 L HA 0.489 4.841 4.340 0.020 0.000 0.284 215 L C -0.390 176.286 176.870 -0.322 0.000 1.013 215 L CA -0.423 54.297 54.840 -0.200 0.000 0.819 215 L CB 1.430 43.435 42.059 -0.089 0.000 1.227 215 L HN 0.424 nan 8.230 nan 0.000 0.417 216 V N 4.761 124.359 119.914 -0.527 0.000 2.370 216 V HA 0.495 4.627 4.120 0.020 0.000 0.283 216 V C -0.401 175.325 176.094 -0.614 0.000 1.023 216 V CA -0.549 61.450 62.300 -0.501 0.000 0.857 216 V CB 1.134 32.605 31.823 -0.587 0.000 0.985 216 V HN 0.400 nan 8.190 nan 0.000 0.443 217 F N 2.270 122.111 119.950 -0.182 0.000 2.495 217 F HA 0.787 5.323 4.527 0.015 0.000 0.327 217 F C 0.909 176.643 175.800 -0.109 0.000 1.103 217 F CA -0.465 57.465 58.000 -0.115 0.000 0.949 217 F CB 1.929 40.881 39.000 -0.081 0.000 1.142 217 F HN 0.596 nan 8.300 nan 0.000 0.457 218 G N 0.458 109.314 108.800 0.094 0.000 2.531 218 G HA2 0.532 4.504 3.960 0.020 0.000 0.313 218 G HA3 0.532 4.504 3.960 0.020 0.000 0.313 218 G C -0.359 174.581 174.900 0.068 0.000 1.238 218 G CA -0.533 44.599 45.100 0.053 0.000 0.994 218 G HN 0.733 nan 8.290 nan 0.000 0.493 219 S N -1.201 114.527 115.700 0.047 0.000 2.552 219 S HA 0.229 4.711 4.470 0.020 0.000 0.271 219 S C 1.289 175.908 174.600 0.031 0.000 1.168 219 S CA 0.511 58.733 58.200 0.036 0.000 1.026 219 S CB 1.014 64.232 63.200 0.030 0.000 1.120 219 S HN 0.747 nan 8.310 nan 0.000 0.514 220 E N 0.540 120.753 120.200 0.022 0.000 2.299 220 E HA -0.013 4.349 4.350 0.020 0.000 0.193 220 E C 1.362 177.972 176.600 0.018 0.000 0.998 220 E CA 0.501 56.911 56.400 0.018 0.000 0.851 220 E CB -0.317 29.390 29.700 0.012 0.000 0.795 220 E HN 0.652 nan 8.360 nan 0.000 0.492 221 K N 0.583 120.995 120.400 0.020 0.000 2.217 221 K HA 0.031 4.363 4.320 0.020 0.000 0.202 221 K C 0.734 177.347 176.600 0.021 0.000 1.051 221 K CA 1.048 57.347 56.287 0.020 0.000 0.952 221 K CB 0.180 32.692 32.500 0.021 0.000 0.736 221 K HN 0.273 nan 8.250 nan 0.000 0.453 222 G N 0.558 109.373 108.800 0.025 0.000 3.678 222 G HA2 0.304 4.276 3.960 0.020 0.000 0.235 222 G HA3 0.304 4.276 3.960 0.020 0.000 0.235 222 G C 0.143 175.061 174.900 0.030 0.000 3.905 222 G CA -0.549 44.566 45.100 0.025 0.000 0.513 222 G HN 0.393 nan 8.290 nan 0.000 0.266 223 G N 0.961 109.778 108.800 0.029 0.000 2.649 223 G HA2 -0.035 3.937 3.960 0.020 0.000 0.281 223 G HA3 -0.035 3.937 3.960 0.020 0.000 0.281 223 G C -1.941 172.980 174.900 0.036 0.000 1.325 223 G CA 0.132 45.248 45.100 0.027 0.000 0.916 223 G HN 0.719 nan 8.290 nan 0.000 0.562 224 P HA 0.444 nan 4.420 nan 0.000 0.276 224 P C 0.015 177.386 177.300 0.118 0.000 1.252 224 P CA 0.104 63.239 63.100 0.059 0.000 0.802 224 P CB 1.208 32.903 31.700 -0.008 0.000 1.035 225 S N -0.785 115.045 115.700 0.215 0.000 2.654 225 S HA 0.466 4.948 4.470 0.020 0.000 0.283 225 S C 1.664 176.343 174.600 0.131 0.000 1.180 225 S CA -0.098 58.195 58.200 0.156 0.000 1.021 225 S CB 0.754 64.040 63.200 0.144 0.000 1.018 225 S HN 0.573 nan 8.310 nan 0.000 0.532 226 G N 0.880 109.717 108.800 0.061 0.000 2.624 226 G HA2 -0.240 3.732 3.960 0.020 0.000 0.221 226 G HA3 -0.240 3.732 3.960 0.020 0.000 0.221 226 G C 1.178 176.081 174.900 0.006 0.000 1.169 226 G CA 1.273 46.391 45.100 0.031 0.000 0.771 226 G HN 0.695 nan 8.290 nan 0.000 0.598 227 L N -1.030 120.159 121.223 -0.055 0.000 2.079 227 L HA -0.080 4.272 4.340 0.020 0.000 0.210 227 L C 2.761 179.532 176.870 -0.165 0.000 1.081 227 L CA 0.968 55.718 54.840 -0.151 0.000 0.752 227 L CB -0.413 41.485 42.059 -0.270 0.000 0.896 227 L HN 0.155 nan 8.230 nan 0.000 0.433 228 F N -0.079 119.872 119.950 0.002 0.000 2.206 228 F HA -0.175 4.356 4.527 0.006 0.000 0.298 228 F C 2.677 178.469 175.800 -0.013 0.000 1.090 228 F CA 0.918 58.916 58.000 -0.003 0.000 1.323 228 F CB -0.527 38.470 39.000 -0.004 0.000 1.028 228 F HN -0.009 nan 8.300 nan 0.000 0.492 229 Q N 0.559 120.456 119.800 0.162 0.000 2.061 229 Q HA -0.214 4.138 4.340 0.020 0.000 0.204 229 Q C 2.078 178.106 176.000 0.047 0.000 0.984 229 Q CA 2.010 57.861 55.803 0.080 0.000 0.846 229 Q CB -0.418 28.352 28.738 0.054 0.000 0.902 229 Q HN 0.455 nan 8.270 nan 0.000 0.421 230 E N -0.665 119.551 120.200 0.027 0.000 2.077 230 E HA -0.148 4.214 4.350 0.020 0.000 0.193 230 E C 1.616 178.221 176.600 0.009 0.000 0.989 230 E CA 1.062 57.466 56.400 0.007 0.000 0.800 230 E CB -0.153 29.538 29.700 -0.013 0.000 0.746 230 E HN 0.376 nan 8.360 nan 0.000 0.452 231 A N 1.004 123.836 122.820 0.020 0.000 2.178 231 A HA 0.047 4.379 4.320 0.020 0.000 0.211 231 A C 1.308 178.914 177.584 0.037 0.000 1.157 231 A CA -0.122 51.929 52.037 0.023 0.000 0.780 231 A CB 0.188 19.203 19.000 0.024 0.000 0.828 231 A HN 0.099 nan 8.150 nan 0.000 0.476 232 S N -0.079 115.651 115.700 0.049 0.000 2.537 232 S HA 0.332 4.814 4.470 0.020 0.000 0.286 232 S C 1.222 175.827 174.600 0.009 0.000 1.299 232 S CA 0.164 58.385 58.200 0.034 0.000 1.067 232 S CB 0.832 64.051 63.200 0.031 0.000 0.864 232 S HN 0.682 nan 8.310 nan 0.000 0.494 233 A N 3.895 126.713 122.820 -0.003 0.000 2.218 233 A HA 0.555 4.887 4.320 0.020 0.000 0.209 233 A C 1.043 178.616 177.584 -0.018 0.000 1.168 233 A CA 0.628 52.658 52.037 -0.012 0.000 0.804 233 A CB -0.593 18.397 19.000 -0.017 0.000 0.834 233 A HN 1.365 nan 8.150 nan 0.000 0.482 234 G N -2.644 106.142 108.800 -0.023 0.000 2.321 234 G HA2 0.422 4.394 3.960 0.020 0.000 0.298 234 G HA3 0.422 4.394 3.960 0.020 0.000 0.298 234 G C -1.097 173.778 174.900 -0.041 0.000 1.385 234 G CA -0.179 44.904 45.100 -0.027 0.000 0.856 234 G HN 0.152 nan 8.290 nan 0.000 0.584 235 T N 0.290 114.820 114.554 -0.040 0.000 2.792 235 T HA 0.600 4.962 4.350 0.020 0.000 0.280 235 T C -0.302 174.365 174.700 -0.054 0.000 0.990 235 T CA -0.410 61.659 62.100 -0.052 0.000 0.960 235 T CB 1.725 70.571 68.868 -0.036 0.000 0.939 235 T HN 0.630 nan 8.240 nan 0.000 0.439 236 V N 3.326 123.194 119.914 -0.077 0.000 2.398 236 V HA 0.503 4.635 4.120 0.020 0.000 0.286 236 V C 0.006 176.067 176.094 -0.054 0.000 1.026 236 V CA -0.590 61.670 62.300 -0.066 0.000 0.868 236 V CB 1.691 33.462 31.823 -0.087 0.000 0.982 236 V HN 0.958 nan 8.190 nan 0.000 0.443 237 S N 5.571 121.254 115.700 -0.029 0.000 2.473 237 S HA 0.645 5.127 4.470 0.020 0.000 0.307 237 S C -0.318 174.281 174.600 -0.002 0.000 1.094 237 S CA -0.434 57.757 58.200 -0.015 0.000 1.070 237 S CB 1.310 64.503 63.200 -0.011 0.000 1.019 237 S HN 0.535 nan 8.310 nan 0.000 0.480 238 I N 4.226 124.802 120.570 0.010 0.000 2.352 238 I HA 0.264 4.447 4.170 0.020 0.000 0.290 238 I C -2.159 173.966 176.117 0.013 0.000 1.036 238 I CA -2.080 59.231 61.300 0.018 0.000 1.336 238 I CB 0.586 38.606 38.000 0.032 0.000 1.407 238 I HN 0.308 nan 8.210 nan 0.000 0.497 239 P HA 0.299 nan 4.420 nan 0.000 0.268 239 P C -0.684 176.621 177.300 0.007 0.000 1.205 239 P CA 0.033 63.137 63.100 0.007 0.000 0.771 239 P CB 0.662 32.366 31.700 0.006 0.000 0.858 240 M N 0.973 120.576 119.600 0.006 0.000 2.664 240 M HA 0.273 4.765 4.480 0.020 0.000 0.279 240 M C 1.082 177.384 176.300 0.003 0.000 1.275 240 M CA -0.825 54.478 55.300 0.005 0.000 0.829 240 M CB 1.763 34.367 32.600 0.006 0.000 1.727 240 M HN 0.113 nan 8.290 nan 0.000 0.459 241 L N 0.262 121.487 121.223 0.003 0.000 2.131 241 L HA -0.075 4.277 4.340 0.020 0.000 0.210 241 L C 0.839 177.710 176.870 0.002 0.000 1.092 241 L CA 0.971 55.812 54.840 0.002 0.000 0.759 241 L CB -0.343 41.717 42.059 0.001 0.000 0.903 241 L HN 0.843 nan 8.230 nan 0.000 0.435 242 S N -3.826 111.876 115.700 0.002 0.000 2.596 242 S HA 0.173 4.655 4.470 0.020 0.000 0.270 242 S C 0.169 174.771 174.600 0.003 0.000 1.155 242 S CA -0.295 57.906 58.200 0.002 0.000 0.827 242 S CB 1.601 64.802 63.200 0.002 0.000 1.130 242 S HN -0.126 nan 8.310 nan 0.000 0.467 243 S N 0.217 115.918 115.700 0.003 0.000 2.562 243 S HA 0.033 4.515 4.470 0.020 0.000 0.221 243 S C 1.647 176.249 174.600 0.004 0.000 0.975 243 S CA 1.137 59.339 58.200 0.003 0.000 0.918 243 S CB -0.962 62.239 63.200 0.002 0.000 0.772 243 S HN 0.939 nan 8.310 nan 0.000 0.531 244 T N -0.993 113.563 114.554 0.003 0.000 3.035 244 T HA 0.142 4.504 4.350 0.020 0.000 0.268 244 T C 0.530 175.232 174.700 0.004 0.000 1.109 244 T CA 0.299 62.402 62.100 0.004 0.000 1.119 244 T CB -0.162 68.708 68.868 0.003 0.000 0.900 244 T HN 0.386 nan 8.240 nan 0.000 0.503 245 E N 1.512 121.715 120.200 0.004 0.000 2.318 245 E HA 0.538 4.900 4.350 0.020 0.000 0.265 245 E C -0.284 176.320 176.600 0.007 0.000 1.069 245 E CA -0.523 55.880 56.400 0.005 0.000 0.893 245 E CB 1.121 30.823 29.700 0.004 0.000 1.076 245 E HN 0.521 nan 8.360 nan 0.000 0.414 246 S N 0.705 116.410 115.700 0.008 0.000 2.570 246 S HA 0.522 5.004 4.470 0.020 0.000 0.270 246 S C -0.986 173.621 174.600 0.011 0.000 1.149 246 S CA -1.001 57.206 58.200 0.012 0.000 0.837 246 S CB 0.669 63.877 63.200 0.014 0.000 1.124 246 S HN 0.314 nan 8.310 nan 0.000 0.465 247 L N 2.175 123.408 121.223 0.015 0.000 2.360 247 L HA 0.506 4.858 4.340 0.020 0.000 0.271 247 L C 0.890 177.765 176.870 0.008 0.000 1.057 247 L CA -0.997 53.849 54.840 0.010 0.000 0.803 247 L CB 0.881 42.948 42.059 0.014 0.000 1.207 247 L HN 0.845 nan 8.230 nan 0.000 0.445 248 N N 0.955 119.653 118.700 -0.003 0.000 2.353 248 N HA -0.101 4.651 4.740 0.020 0.000 0.248 248 N C 0.785 176.284 175.510 -0.018 0.000 1.240 248 N CA 0.247 53.290 53.050 -0.012 0.000 0.862 248 N CB 1.396 39.870 38.487 -0.022 0.000 1.086 248 N HN 0.533 nan 8.380 nan 0.000 0.453 249 V N 3.148 123.048 119.914 -0.024 0.000 2.427 249 V HA -0.175 3.957 4.120 0.020 0.000 0.248 249 V C 2.453 178.468 176.094 -0.131 0.000 1.051 249 V CA 2.490 64.766 62.300 -0.039 0.000 1.048 249 V CB -0.633 31.176 31.823 -0.023 0.000 0.666 249 V HN 0.857 nan 8.190 nan 0.000 0.456 250 S N -0.902 114.725 115.700 -0.121 0.000 2.383 250 S HA -0.143 4.339 4.470 0.020 0.000 0.227 250 S C 1.924 176.444 174.600 -0.134 0.000 1.026 250 S CA 1.861 59.970 58.200 -0.152 0.000 0.981 250 S CB -0.224 62.911 63.200 -0.107 0.000 0.818 250 S HN 0.484 nan 8.310 nan 0.000 0.472 251 V N 1.461 121.324 119.914 -0.085 0.000 2.287 251 V HA -0.138 3.994 4.120 0.020 0.000 0.248 251 V C 2.724 178.789 176.094 -0.049 0.000 1.053 251 V CA 2.176 64.440 62.300 -0.060 0.000 1.027 251 V CB -1.188 30.613 31.823 -0.036 0.000 0.646 251 V HN 0.481 nan 8.190 nan 0.000 0.447 252 S N -0.174 115.505 115.700 -0.034 0.000 2.359 252 S HA -0.188 4.294 4.470 0.020 0.000 0.224 252 S C 2.016 176.628 174.600 0.020 0.000 1.035 252 S CA 1.665 59.891 58.200 0.045 0.000 1.018 252 S CB -0.281 63.005 63.200 0.142 0.000 0.876 252 S HN 0.394 nan 8.310 nan 0.000 0.448 253 V N 1.382 121.117 119.914 -0.298 0.000 2.343 253 V HA -0.149 3.983 4.120 0.020 0.000 0.247 253 V C 2.585 178.586 176.094 -0.156 0.000 1.051 253 V CA 1.921 63.924 62.300 -0.494 0.000 1.036 253 V CB -1.477 29.897 31.823 -0.747 0.000 0.654 253 V HN 0.587 nan 8.190 nan 0.000 0.451 254 G N -0.062 108.671 108.800 -0.111 0.000 2.421 254 G HA2 -0.212 3.760 3.960 0.020 0.000 0.216 254 G HA3 -0.212 3.760 3.960 0.020 0.000 0.216 254 G C 1.576 176.487 174.900 0.017 0.000 1.171 254 G CA 1.067 46.137 45.100 -0.050 0.000 0.775 254 G HN 0.489 nan 8.290 nan 0.000 0.543 255 I N 1.418 122.004 120.570 0.027 0.000 2.179 255 I HA -0.167 4.015 4.170 0.020 0.000 0.242 255 I C 3.309 179.495 176.117 0.115 0.000 1.088 255 I CA 1.049 62.395 61.300 0.076 0.000 1.357 255 I CB -0.267 37.767 38.000 0.056 0.000 1.051 255 I HN 0.240 nan 8.210 nan 0.000 0.409 256 A N 0.998 123.898 122.820 0.133 0.000 1.877 256 A HA -0.159 4.173 4.320 0.020 0.000 0.216 256 A C 2.318 179.956 177.584 0.089 0.000 1.186 256 A CA 1.454 53.578 52.037 0.146 0.000 0.620 256 A CB -0.945 18.234 19.000 0.299 0.000 0.822 256 A HN 0.380 nan 8.150 nan 0.000 0.443 257 L N -1.333 119.937 121.223 0.078 0.000 2.131 257 L HA -0.216 4.136 4.340 0.020 0.000 0.210 257 L C 2.646 179.489 176.870 -0.046 0.000 1.092 257 L CA 1.807 56.649 54.840 0.003 0.000 0.759 257 L CB -0.701 41.348 42.059 -0.017 0.000 0.903 257 L HN 0.718 nan 8.230 nan 0.000 0.435 258 H N 0.265 119.291 119.070 -0.072 0.000 2.353 258 H HA -0.154 4.414 4.556 0.019 0.000 0.300 258 H C 2.114 177.390 175.328 -0.087 0.000 1.090 258 H CA 1.554 57.550 56.048 -0.086 0.000 1.327 258 H CB 0.186 29.921 29.762 -0.045 0.000 1.383 258 H HN 0.165 nan 8.280 nan 0.000 0.508 259 E N 0.329 120.428 120.200 -0.167 0.000 2.204 259 E HA -0.090 4.272 4.350 0.020 0.000 0.194 259 E C 1.757 178.239 176.600 -0.196 0.000 0.989 259 E CA 0.571 56.850 56.400 -0.201 0.000 0.824 259 E CB 0.085 29.751 29.700 -0.057 0.000 0.756 259 E HN 0.483 nan 8.360 nan 0.000 0.477 260 R N 0.563 120.965 120.500 -0.163 0.000 2.317 260 R HA 0.085 4.437 4.340 0.020 0.000 0.208 260 R C 2.131 178.280 176.300 -0.251 0.000 0.914 260 R CA 0.452 56.459 56.100 -0.156 0.000 1.060 260 R CB -0.158 30.085 30.300 -0.095 0.000 1.015 260 R HN 0.148 nan 8.270 nan 0.000 0.498 261 S N 0.357 115.826 115.700 -0.385 0.000 2.387 261 S HA -0.042 4.440 4.470 0.020 0.000 0.226 261 S C 2.199 176.432 174.600 -0.611 0.000 1.026 261 S CA 0.772 58.553 58.200 -0.699 0.000 0.972 261 S CB -0.070 62.577 63.200 -0.923 0.000 0.814 261 S HN 0.248 nan 8.310 nan 0.000 0.477 262 A N 2.411 125.048 122.820 -0.305 0.000 1.892 262 A HA -0.109 4.223 4.320 0.020 0.000 0.218 262 A C 2.361 179.909 177.584 -0.060 0.000 1.188 262 A CA 1.901 53.880 52.037 -0.098 0.000 0.631 262 A CB -0.784 18.178 19.000 -0.065 0.000 0.822 262 A HN 0.474 nan 8.150 nan 0.000 0.447 263 R N 0.110 120.553 120.500 -0.096 0.000 2.073 263 R HA -0.073 4.279 4.340 0.020 0.000 0.234 263 R C 2.030 178.312 176.300 -0.031 0.000 1.134 263 R CA 1.838 57.907 56.100 -0.051 0.000 0.952 263 R CB -0.396 29.869 30.300 -0.057 0.000 0.850 263 R HN 0.618 nan 8.270 nan 0.000 0.433 264 N N -0.597 118.049 118.700 -0.090 0.000 2.188 264 N HA -0.121 4.631 4.740 0.020 0.000 0.184 264 N C 1.463 177.043 175.510 0.116 0.000 1.018 264 N CA 1.007 54.037 53.050 -0.033 0.000 0.858 264 N CB -0.213 38.214 38.487 -0.100 0.000 0.989 264 N HN 0.109 nan 8.380 nan 0.000 0.426 265 F N 1.716 121.669 119.950 0.005 0.000 2.171 265 F HA -0.003 4.536 4.527 0.020 0.000 0.300 265 F C 2.430 178.236 175.800 0.009 0.000 1.090 265 F CA 0.141 58.146 58.000 0.008 0.000 1.293 265 F CB -1.173 37.830 39.000 0.005 0.000 1.013 265 F HN -0.011 nan 8.300 nan 0.000 0.486 266 A N 0.028 122.963 122.820 0.191 0.000 1.877 266 A HA -0.137 4.195 4.320 0.020 0.000 0.216 266 A C 2.477 180.112 177.584 0.085 0.000 1.186 266 A CA 2.021 54.122 52.037 0.107 0.000 0.620 266 A CB -1.231 17.810 19.000 0.067 0.000 0.822 266 A HN 0.151 nan 8.150 nan 0.000 0.443 267 V N 0.546 120.508 119.914 0.080 0.000 2.332 267 V HA -0.274 3.858 4.120 0.020 0.000 0.248 267 V C 2.700 178.841 176.094 0.079 0.000 1.055 267 V CA 2.138 64.478 62.300 0.067 0.000 1.038 267 V CB -0.864 30.994 31.823 0.057 0.000 0.651 267 V HN 0.484 nan 8.190 nan 0.000 0.450 268 R N -0.102 120.465 120.500 0.112 0.000 2.096 268 R HA -0.117 4.236 4.340 0.020 0.000 0.235 268 R C 2.409 178.749 176.300 0.067 0.000 1.127 268 R CA 1.192 57.354 56.100 0.103 0.000 0.968 268 R CB -0.477 29.914 30.300 0.152 0.000 0.861 268 R HN 0.371 nan 8.270 nan 0.000 0.440 269 R N 0.521 121.060 120.500 0.064 0.000 2.080 269 R HA 0.123 4.475 4.340 0.020 0.000 0.222 269 R C 2.002 178.321 176.300 0.031 0.000 1.107 269 R CA 1.242 57.363 56.100 0.034 0.000 0.980 269 R CB -0.832 29.485 30.300 0.029 0.000 0.879 269 R HN 0.211 nan 8.270 nan 0.000 0.439 270 A N 1.117 123.960 122.820 0.038 0.000 2.279 270 A HA 0.251 4.584 4.320 0.020 0.000 0.190 270 A C 1.236 178.837 177.584 0.028 0.000 1.210 270 A CA 1.098 53.154 52.037 0.031 0.000 0.768 270 A CB -1.376 17.643 19.000 0.032 0.000 0.887 270 A HN 0.383 nan 8.150 nan 0.000 0.530 271 A N 0.000 122.839 122.820 0.031 0.000 2.254 271 A HA 0.000 4.332 4.320 0.020 0.000 0.244 271 A CA 0.000 52.055 52.037 0.030 0.000 0.836 271 A CB 0.000 19.018 19.000 0.030 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486