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 1vkl_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKIVTVKTKA YPDQKPGTSG LRKRVKVFQS STNYAENFIQ SIISTVEPAQ DATA SEQUENCE RQEATLVVGG DGRFYMKEAI QLIVRIAAAN GIGRLVIGQN GILSTPAVSC DATA SEQUENCE IIRKIKAIGG IILTAXHNPG GPNGDFGIKF NISNGGPAPE AITDKIFQIS DATA SEQUENCE KTIEEYAICP DLKVDLGVLG KQQFDLENKF KPFTVEIVDS VEAYATMLRN DATA SEQUENCE IFDFNALKEL LSGPNRLKIR IDAMHGVVGP YVKKILCEEL GAPANSAVNC DATA SEQUENCE VPLEDFGGHH PDPNLTYAAD LVETMKSGEH DFGAAFDGDG DRNMILGKHG DATA SEQUENCE FFVNPSDSVA VIAANIFSIP YFQQTGVRGF ARSMPTSGAL DRVANATKIA DATA SEQUENCE LYETPTGWKF FGNLMDASKL SLCGEESFGT GSDHIREKDG LWAVLAWLSI DATA SEQUENCE LATRKQSVED ILKDHWHKFG RNFFTRYDYE EVEAEGATKM MKDLEALMFD DATA SEQUENCE RSFVGKQFSA NDKVYTVEKA DNFEYHDPVD GSVSKNQGLR LIFADGSRII DATA SEQUENCE FRLSGTGSAG ATIRLYIDSY EKDNAKINQD PQVMLAPLIS IALKVSQLQE DATA SEQUENCE RTGRTAPTVI T 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.340 62.300 0.067 0.000 1.235 1 V CB 0.000 31.855 31.823 0.053 0.000 1.184 2 K N 1.854 122.263 120.400 0.014 0.000 2.138 2 K HA 0.821 5.141 4.320 0.000 0.000 0.263 2 K C -0.925 175.666 176.600 -0.015 0.000 0.965 2 K CA -0.754 55.535 56.287 0.003 0.000 0.868 2 K CB 2.390 34.892 32.500 0.003 0.000 1.083 2 K HN 0.718 nan 8.250 nan 0.000 0.443 3 I N 3.153 123.712 120.570 -0.018 0.000 2.312 3 I HA 0.130 4.300 4.170 0.000 0.000 0.291 3 I C -0.621 175.478 176.117 -0.030 0.000 1.031 3 I CA -0.969 60.312 61.300 -0.031 0.000 1.293 3 I CB 1.487 39.469 38.000 -0.031 0.000 1.403 3 I HN 0.371 nan 8.210 nan 0.000 0.484 4 V N 5.344 125.236 119.914 -0.036 0.000 2.581 4 V HA 0.364 4.484 4.120 0.000 0.000 0.303 4 V C 0.171 176.223 176.094 -0.070 0.000 1.041 4 V CA -0.442 61.830 62.300 -0.046 0.000 0.907 4 V CB 2.150 33.947 31.823 -0.043 0.000 0.994 4 V HN 0.652 nan 8.190 nan 0.000 0.442 5 T N 3.839 118.340 114.554 -0.088 0.000 2.756 5 T HA 0.444 4.794 4.350 0.000 0.000 0.290 5 T C -0.373 174.205 174.700 -0.203 0.000 0.985 5 T CA -0.215 61.807 62.100 -0.130 0.000 0.955 5 T CB 1.123 69.936 68.868 -0.092 0.000 0.930 5 T HN 0.354 nan 8.240 nan 0.000 0.451 6 V N 5.427 125.109 119.914 -0.387 0.000 2.333 6 V HA 0.302 4.422 4.120 0.000 0.000 0.274 6 V C 0.691 176.505 176.094 -0.466 0.000 1.028 6 V CA -1.017 60.978 62.300 -0.507 0.000 0.851 6 V CB 1.051 32.353 31.823 -0.868 0.000 1.000 6 V HN 0.614 nan 8.190 nan 0.000 0.456 7 K N 3.579 123.838 120.400 -0.234 0.000 2.319 7 K HA 0.063 4.383 4.320 0.000 0.000 0.277 7 K C 0.272 176.820 176.600 -0.087 0.000 1.111 7 K CA 0.563 56.772 56.287 -0.130 0.000 1.093 7 K CB 0.220 32.672 32.500 -0.081 0.000 0.910 7 K HN 0.836 nan 8.250 nan 0.000 0.452 8 T N 2.978 117.517 114.554 -0.025 0.000 2.888 8 T HA 0.406 4.756 4.350 0.000 0.000 0.283 8 T C -0.857 173.873 174.700 0.051 0.000 1.013 8 T CA -0.601 61.553 62.100 0.090 0.000 0.938 8 T CB 0.689 69.736 68.868 0.298 0.000 1.298 8 T HN 0.537 nan 8.240 nan 0.000 0.580 9 K N 0.687 121.114 120.400 0.045 0.000 2.637 9 K HA 0.618 4.938 4.320 0.000 0.000 0.248 9 K C -0.681 175.842 176.600 -0.128 0.000 0.971 9 K CA -0.669 55.591 56.287 -0.045 0.000 0.858 9 K CB 1.238 33.693 32.500 -0.076 0.000 1.170 9 K HN 0.792 nan 8.250 nan 0.000 0.443 10 A N 3.030 125.797 122.820 -0.088 0.000 2.586 10 A HA 0.078 4.398 4.320 0.000 0.000 0.231 10 A C -0.959 176.479 177.584 -0.243 0.000 1.055 10 A CA 0.692 52.680 52.037 -0.082 0.000 0.756 10 A CB -0.081 18.901 19.000 -0.029 0.000 0.988 10 A HN 0.613 nan 8.150 nan 0.000 0.509 11 Y N 2.101 122.446 120.300 0.074 0.000 2.387 11 Y HA 0.427 4.977 4.550 0.000 0.000 0.336 11 Y C -1.139 174.829 175.900 0.114 0.000 1.067 11 Y CA -1.555 56.613 58.100 0.114 0.000 1.114 11 Y CB 1.828 40.385 38.460 0.162 0.000 1.208 11 Y HN 0.574 nan 8.280 nan 0.000 0.458 12 P HA -0.011 nan 4.420 nan 0.000 0.252 12 P C 0.096 177.609 177.300 0.355 0.000 1.218 12 P CA 0.825 64.068 63.100 0.238 0.000 0.807 12 P CB 0.607 32.397 31.700 0.149 0.000 1.072 13 D N -0.677 119.922 120.400 0.332 0.000 2.402 13 D HA -0.011 4.630 4.640 0.000 0.000 0.216 13 D C 0.535 176.921 176.300 0.143 0.000 1.128 13 D CA -0.024 54.115 54.000 0.231 0.000 0.833 13 D CB -0.493 40.398 40.800 0.152 0.000 0.971 13 D HN 0.137 nan 8.370 nan 0.000 0.503 14 Q N 0.982 120.908 119.800 0.211 0.000 2.938 14 Q HA 0.100 4.440 4.340 0.000 0.000 0.343 14 Q C -0.199 175.824 176.000 0.038 0.000 1.185 14 Q CA -0.034 55.769 55.803 -0.000 0.000 0.939 14 Q CB 0.203 28.919 28.738 -0.036 0.000 1.480 14 Q HN 0.127 nan 8.270 nan 0.000 0.442 15 K N 2.834 123.051 120.400 -0.306 0.000 2.268 15 K HA 0.229 4.549 4.320 0.000 0.000 0.276 15 K C -2.343 174.090 176.600 -0.279 0.000 1.080 15 K CA -2.018 53.856 56.287 -0.687 0.000 0.910 15 K CB 0.798 32.447 32.500 -1.418 0.000 1.163 15 K HN 0.063 nan 8.250 nan 0.000 0.465 16 P HA 0.073 nan 4.420 nan 0.000 0.271 16 P C -0.083 177.221 177.300 0.006 0.000 1.216 16 P CA -0.188 62.937 63.100 0.041 0.000 0.771 16 P CB 1.408 33.289 31.700 0.303 0.000 0.864 17 G N 1.513 110.315 108.800 0.003 0.000 2.574 17 G HA2 0.274 4.234 3.960 0.000 0.000 0.248 17 G HA3 0.274 4.234 3.960 0.000 0.000 0.248 17 G C 1.031 175.958 174.900 0.045 0.000 1.422 17 G CA 0.093 45.199 45.100 0.009 0.000 1.051 17 G HN 0.503 nan 8.290 nan 0.000 0.560 18 T N -2.570 112.011 114.554 0.045 0.000 3.118 18 T HA 0.059 4.409 4.350 0.000 0.000 0.260 18 T C 1.306 176.042 174.700 0.061 0.000 1.139 18 T CA 1.170 63.303 62.100 0.056 0.000 1.085 18 T CB 0.104 69.006 68.868 0.057 0.000 0.934 18 T HN 0.164 nan 8.240 nan 0.000 0.518 19 S N 0.823 116.555 115.700 0.054 0.000 2.624 19 S HA 0.614 5.084 4.470 0.000 0.000 0.246 19 S C 1.167 175.795 174.600 0.047 0.000 1.072 19 S CA -0.431 57.794 58.200 0.042 0.000 1.045 19 S CB 0.061 63.281 63.200 0.034 0.000 0.851 19 S HN 1.014 nan 8.310 nan 0.000 0.480 20 G N 1.872 110.723 108.800 0.084 0.000 2.569 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 20 G C -0.544 174.402 174.900 0.075 0.000 1.263 20 G CA -0.264 44.919 45.100 0.138 0.000 0.928 20 G HN 0.589 nan 8.290 nan 0.000 0.572 21 L N 1.416 122.664 121.223 0.043 0.000 2.287 21 L HA 0.636 4.976 4.340 0.000 0.000 0.280 21 L C 0.927 177.808 176.870 0.018 0.000 1.055 21 L CA -0.351 54.421 54.840 -0.112 0.000 0.863 21 L CB 0.352 42.064 42.059 -0.577 0.000 1.245 21 L HN 0.551 nan 8.230 nan 0.000 0.432 22 R N 4.450 124.962 120.500 0.020 0.000 2.410 22 R HA 0.611 4.951 4.340 0.000 0.000 0.288 22 R C -0.613 175.745 176.300 0.097 0.000 1.051 22 R CA -0.743 55.396 56.100 0.065 0.000 1.021 22 R CB 1.068 31.368 30.300 -0.000 0.000 1.032 22 R HN 0.392 nan 8.270 nan 0.000 0.481 23 K N 1.548 122.071 120.400 0.204 0.000 2.578 23 K HA 0.324 4.644 4.320 0.000 0.000 0.287 23 K C -0.802 175.887 176.600 0.148 0.000 1.010 23 K CA -1.017 55.313 56.287 0.072 0.000 0.889 23 K CB 1.609 33.998 32.500 -0.185 0.000 1.514 23 K HN 0.386 nan 8.250 nan 0.000 0.424 24 R N 0.918 121.435 120.500 0.029 0.000 2.543 24 R HA 0.105 4.445 4.340 0.000 0.000 0.277 24 R C 1.339 177.704 176.300 0.107 0.000 1.074 24 R CA -0.048 56.084 56.100 0.054 0.000 1.076 24 R CB 0.479 30.767 30.300 -0.021 0.000 0.993 24 R HN 0.362 nan 8.270 nan 0.000 0.459 25 V N 3.822 123.817 119.914 0.134 0.000 2.313 25 V HA -0.332 3.788 4.120 0.000 0.000 0.253 25 V C 2.095 178.150 176.094 -0.065 0.000 1.070 25 V CA 2.000 64.337 62.300 0.061 0.000 1.057 25 V CB -0.334 31.558 31.823 0.116 0.000 0.653 25 V HN 0.718 nan 8.190 nan 0.000 0.450 26 K N -0.868 119.500 120.400 -0.053 0.000 2.283 26 K HA -0.064 4.256 4.320 0.000 0.000 0.202 26 K C 1.931 178.440 176.600 -0.152 0.000 1.048 26 K CA 0.850 57.084 56.287 -0.089 0.000 0.948 26 K CB -0.129 32.331 32.500 -0.066 0.000 0.742 26 K HN 0.367 nan 8.250 nan 0.000 0.458 27 V N 0.590 120.377 119.914 -0.212 0.000 2.323 27 V HA -0.204 3.916 4.120 0.000 0.000 0.244 27 V C 1.802 177.606 176.094 -0.485 0.000 1.041 27 V CA 1.647 63.699 62.300 -0.413 0.000 1.025 27 V CB -0.439 31.046 31.823 -0.564 0.000 0.656 27 V HN 0.185 nan 8.190 nan 0.000 0.451 28 F N 0.027 119.768 119.950 -0.349 0.000 2.161 28 F HA -0.236 4.291 4.527 0.000 0.000 0.300 28 F C 2.658 178.272 175.800 -0.310 0.000 1.089 28 F CA 1.958 59.788 58.000 -0.284 0.000 1.282 28 F CB -0.237 38.489 39.000 -0.456 0.000 1.010 28 F HN 0.125 nan 8.300 nan 0.000 0.485 29 Q N -0.514 119.163 119.800 -0.205 0.000 2.123 29 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 29 Q C 2.310 178.282 176.000 -0.047 0.000 0.966 29 Q CA 1.751 57.470 55.803 -0.140 0.000 0.845 29 Q CB -0.001 28.655 28.738 -0.137 0.000 0.907 29 Q HN 0.450 nan 8.270 nan 0.000 0.439 30 S N -1.457 114.197 115.700 -0.077 0.000 2.468 30 S HA 0.073 4.543 4.470 0.000 0.000 0.226 30 S C 1.128 175.707 174.600 -0.035 0.000 1.051 30 S CA -0.185 57.987 58.200 -0.047 0.000 0.943 30 S CB 0.286 63.449 63.200 -0.061 0.000 0.810 30 S HN 0.054 nan 8.310 nan 0.000 0.509 31 S N 3.097 118.736 115.700 -0.101 0.000 2.437 31 S HA 0.271 4.741 4.470 0.000 0.000 0.304 31 S C -0.128 174.525 174.600 0.088 0.000 1.167 31 S CA -0.340 57.829 58.200 -0.052 0.000 1.106 31 S CB -0.920 62.083 63.200 -0.328 0.000 1.099 31 S HN 0.500 nan 8.310 nan 0.000 0.524 32 T N 6.363 121.013 114.554 0.159 0.000 2.849 32 T HA -0.020 4.330 4.350 0.000 0.000 0.289 32 T C 0.911 175.791 174.700 0.300 0.000 1.010 32 T CA 0.688 62.907 62.100 0.199 0.000 1.161 32 T CB -0.251 68.717 68.868 0.168 0.000 0.989 32 T HN 0.870 nan 8.240 nan 0.000 0.523 33 N N 0.497 119.353 118.700 0.261 0.000 2.778 33 N HA -0.216 4.524 4.740 0.000 0.000 0.249 33 N C 0.327 175.986 175.510 0.249 0.000 1.069 33 N CA 1.059 54.271 53.050 0.269 0.000 0.831 33 N CB -1.714 36.993 38.487 0.367 0.000 1.142 33 N HN 0.741 nan 8.380 nan 0.000 0.573 34 Y N 0.581 120.880 120.300 -0.002 0.000 2.114 34 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 34 Y C 2.229 178.146 175.900 0.027 0.000 1.143 34 Y CA 2.490 60.438 58.100 -0.254 0.000 1.135 34 Y CB -0.651 37.513 38.460 -0.493 0.000 0.980 34 Y HN 0.250 nan 8.280 nan 0.000 0.499 35 A N -0.032 122.974 122.820 0.309 0.000 1.877 35 A HA -0.206 4.114 4.320 0.000 0.000 0.216 35 A C 2.001 179.661 177.584 0.127 0.000 1.186 35 A CA 1.968 54.234 52.037 0.382 0.000 0.620 35 A CB -0.793 18.462 19.000 0.425 0.000 0.822 35 A HN 0.519 nan 8.150 nan 0.000 0.443 36 E N 0.506 120.687 120.200 -0.032 0.000 2.058 36 E HA -0.178 4.172 4.350 0.000 0.000 0.194 36 E C 1.905 178.275 176.600 -0.383 0.000 0.997 36 E CA 1.696 57.889 56.400 -0.344 0.000 0.801 36 E CB -0.350 28.909 29.700 -0.735 0.000 0.746 36 E HN 0.739 nan 8.360 nan 0.000 0.450 37 N N -0.718 117.867 118.700 -0.192 0.000 2.084 37 N HA -0.151 4.589 4.740 0.000 0.000 0.190 37 N C 1.699 177.204 175.510 -0.007 0.000 1.030 37 N CA 0.817 53.834 53.050 -0.057 0.000 0.849 37 N CB -0.215 38.338 38.487 0.110 0.000 1.012 37 N HN 0.068 nan 8.380 nan 0.000 0.423 38 F N 2.256 122.117 119.950 -0.149 0.000 2.075 38 F HA -0.047 4.480 4.527 0.000 0.000 0.297 38 F C 2.128 177.877 175.800 -0.085 0.000 1.113 38 F CA 1.005 58.940 58.000 -0.108 0.000 1.218 38 F CB -0.411 38.534 39.000 -0.092 0.000 0.984 38 F HN -0.089 nan 8.300 nan 0.000 0.472 39 I N 0.002 120.522 120.570 -0.083 0.000 2.163 39 I HA -0.348 3.822 4.170 0.000 0.000 0.243 39 I C 2.450 178.430 176.117 -0.227 0.000 1.085 39 I CA 1.777 62.974 61.300 -0.172 0.000 1.347 39 I CB -0.664 37.289 38.000 -0.079 0.000 1.044 39 I HN 0.193 nan 8.210 nan 0.000 0.408 40 Q N 0.943 120.629 119.800 -0.190 0.000 2.135 40 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 40 Q C 2.187 178.089 176.000 -0.163 0.000 0.981 40 Q CA 2.301 58.018 55.803 -0.143 0.000 0.856 40 Q CB -0.222 28.465 28.738 -0.085 0.000 0.902 40 Q HN 0.423 nan 8.270 nan 0.000 0.425 41 S N -0.098 115.480 115.700 -0.203 0.000 2.368 41 S HA -0.067 4.403 4.470 0.000 0.000 0.224 41 S C 1.841 176.241 174.600 -0.333 0.000 1.029 41 S CA 1.238 59.308 58.200 -0.217 0.000 0.988 41 S CB -0.313 62.772 63.200 -0.191 0.000 0.838 41 S HN 0.425 nan 8.310 nan 0.000 0.462 42 I N 1.049 121.309 120.570 -0.516 0.000 2.179 42 I HA -0.193 3.977 4.170 0.000 0.000 0.242 42 I C 2.024 177.837 176.117 -0.506 0.000 1.088 42 I CA 1.339 62.243 61.300 -0.660 0.000 1.357 42 I CB -0.385 37.152 38.000 -0.771 0.000 1.051 42 I HN 0.228 nan 8.210 nan 0.000 0.409 43 I N 0.143 120.517 120.570 -0.326 0.000 2.394 43 I HA -0.229 3.941 4.170 0.000 0.000 0.251 43 I C 2.493 178.521 176.117 -0.150 0.000 1.136 43 I CA 1.065 62.242 61.300 -0.206 0.000 1.425 43 I CB -0.203 37.715 38.000 -0.136 0.000 1.079 43 I HN 0.082 nan 8.210 nan 0.000 0.425 44 S N -0.091 115.524 115.700 -0.143 0.000 2.442 44 S HA -0.173 4.297 4.470 0.000 0.000 0.236 44 S C 2.084 176.632 174.600 -0.087 0.000 1.007 44 S CA 1.752 59.896 58.200 -0.093 0.000 0.965 44 S CB -0.569 62.584 63.200 -0.079 0.000 0.773 44 S HN 0.668 nan 8.310 nan 0.000 0.504 45 T N -0.539 113.940 114.554 -0.125 0.000 3.035 45 T HA 0.072 4.422 4.350 0.000 0.000 0.268 45 T C 0.649 175.329 174.700 -0.035 0.000 1.109 45 T CA 0.198 62.250 62.100 -0.080 0.000 1.119 45 T CB -0.409 68.400 68.868 -0.098 0.000 0.900 45 T HN 0.077 nan 8.240 nan 0.000 0.503 46 V N 3.480 123.370 119.914 -0.041 0.000 2.405 46 V HA 0.165 4.285 4.120 0.000 0.000 0.264 46 V C 0.204 176.299 176.094 0.001 0.000 1.048 46 V CA -0.861 61.441 62.300 0.003 0.000 0.966 46 V CB 0.405 32.233 31.823 0.008 0.000 1.015 46 V HN 0.434 nan 8.190 nan 0.000 0.477 47 E N 8.799 129.007 120.200 0.012 0.000 2.614 47 E HA -0.024 4.326 4.350 0.000 0.000 0.245 47 E C -1.107 175.499 176.600 0.009 0.000 1.039 47 E CA -1.551 54.855 56.400 0.009 0.000 0.948 47 E CB 0.158 29.866 29.700 0.014 0.000 0.937 47 E HN 0.463 nan 8.360 nan 0.000 0.498 48 P HA -0.349 nan 4.420 nan 0.000 0.226 48 P C 0.997 178.305 177.300 0.012 0.000 1.154 48 P CA 2.396 65.499 63.100 0.005 0.000 0.901 48 P CB 0.168 31.869 31.700 0.001 0.000 0.788 49 A N -0.505 122.323 122.820 0.013 0.000 1.969 49 A HA -0.179 4.141 4.320 0.000 0.000 0.218 49 A C 2.282 179.881 177.584 0.024 0.000 1.169 49 A CA 1.403 53.450 52.037 0.017 0.000 0.635 49 A CB -1.163 17.846 19.000 0.014 0.000 0.810 49 A HN 0.268 nan 8.150 nan 0.000 0.445 50 Q N -0.654 119.161 119.800 0.026 0.000 2.436 50 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 50 Q C 2.053 178.077 176.000 0.041 0.000 0.965 50 Q CA 0.551 56.374 55.803 0.033 0.000 0.910 50 Q CB -0.023 28.735 28.738 0.033 0.000 0.980 50 Q HN 0.634 nan 8.270 nan 0.000 0.491 51 R N 0.168 120.691 120.500 0.039 0.000 2.061 51 R HA -0.176 4.165 4.340 0.000 0.000 0.230 51 R C 2.223 178.563 176.300 0.067 0.000 1.140 51 R CA 1.411 57.540 56.100 0.048 0.000 0.940 51 R CB -0.230 30.091 30.300 0.035 0.000 0.839 51 R HN 0.100 nan 8.270 nan 0.000 0.429 52 Q N 1.173 121.013 119.800 0.068 0.000 2.170 52 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 52 Q C 1.034 177.082 176.000 0.081 0.000 0.976 52 Q CA 1.624 57.479 55.803 0.087 0.000 0.858 52 Q CB 0.059 28.847 28.738 0.085 0.000 0.907 52 Q HN 0.099 nan 8.270 nan 0.000 0.433 53 E N -0.641 119.597 120.200 0.064 0.000 2.476 53 E HA 0.322 4.672 4.350 0.000 0.000 0.191 53 E C -0.984 175.649 176.600 0.053 0.000 1.064 53 E CA 0.328 56.761 56.400 0.055 0.000 0.866 53 E CB 0.223 29.950 29.700 0.045 0.000 0.952 53 E HN 0.379 nan 8.360 nan 0.000 0.492 54 A N -0.294 122.564 122.820 0.064 0.000 2.312 54 A HA 0.663 4.983 4.320 0.000 0.000 0.328 54 A C -0.166 177.463 177.584 0.074 0.000 1.158 54 A CA -0.529 51.546 52.037 0.064 0.000 0.821 54 A CB 1.053 20.094 19.000 0.067 0.000 1.170 54 A HN 0.067 nan 8.150 nan 0.000 0.490 55 T N 2.400 116.992 114.554 0.063 0.000 2.792 55 T HA 0.561 4.911 4.350 0.000 0.000 0.280 55 T C -0.541 174.200 174.700 0.068 0.000 0.990 55 T CA -0.149 61.987 62.100 0.060 0.000 0.960 55 T CB 0.657 69.548 68.868 0.037 0.000 0.939 55 T HN 0.451 nan 8.240 nan 0.000 0.439 56 L N 3.068 124.341 121.223 0.082 0.000 2.322 56 L HA 0.593 4.933 4.340 0.000 0.000 0.281 56 L C -0.369 176.542 176.870 0.069 0.000 1.014 56 L CA -1.165 53.729 54.840 0.090 0.000 0.815 56 L CB 1.853 43.982 42.059 0.116 0.000 1.247 56 L HN 0.362 nan 8.230 nan 0.000 0.421 57 V N 4.282 124.228 119.914 0.053 0.000 2.465 57 V HA 0.385 4.505 4.120 0.000 0.000 0.279 57 V C 0.021 176.141 176.094 0.043 0.000 1.045 57 V CA -0.434 61.888 62.300 0.037 0.000 0.938 57 V CB 1.800 33.633 31.823 0.016 0.000 0.986 57 V HN 0.419 nan 8.190 nan 0.000 0.467 58 V N 3.484 123.422 119.914 0.040 0.000 2.656 58 V HA 1.011 5.131 4.120 0.000 0.000 0.307 58 V C 0.322 176.432 176.094 0.027 0.000 1.051 58 V CA 0.020 62.344 62.300 0.039 0.000 0.893 58 V CB 1.708 33.559 31.823 0.046 0.000 0.999 58 V HN 1.132 nan 8.190 nan 0.000 0.426 59 G N 1.794 110.606 108.800 0.020 0.000 2.489 59 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 59 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 59 G C -0.771 174.134 174.900 0.008 0.000 1.487 59 G CA 0.175 45.285 45.100 0.017 0.000 0.795 59 G HN 1.126 nan 8.290 nan 0.000 0.513 60 G N -1.215 107.595 108.800 0.015 0.000 2.788 60 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 60 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 60 G C -0.038 174.885 174.900 0.039 0.000 1.392 60 G CA 0.495 45.602 45.100 0.011 0.000 0.810 60 G HN 0.825 nan 8.290 nan 0.000 0.508 61 D N -1.858 118.581 120.400 0.065 0.000 2.340 61 D HA 0.281 4.921 4.640 0.000 0.000 0.220 61 D C 1.585 177.982 176.300 0.162 0.000 1.039 61 D CA 0.889 54.971 54.000 0.135 0.000 0.866 61 D CB 0.098 41.013 40.800 0.192 0.000 0.913 61 D HN 1.552 nan 8.370 nan 0.000 0.523 62 G N 0.852 109.706 108.800 0.090 0.000 2.175 62 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 62 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 62 G C 0.371 175.241 174.900 -0.050 0.000 0.982 62 G CA 0.027 45.140 45.100 0.021 0.000 0.641 62 G HN 0.749 nan 8.290 nan 0.000 0.527 63 R N -0.597 119.905 120.500 0.004 0.000 2.774 63 R HA 0.536 4.877 4.340 0.000 0.000 0.269 63 R C 0.529 176.929 176.300 0.167 0.000 1.068 63 R CA -0.433 55.671 56.100 0.006 0.000 1.180 63 R CB 0.470 30.921 30.300 0.252 0.000 1.077 63 R HN 0.397 nan 8.270 nan 0.000 0.513 64 F N 2.306 122.273 119.950 0.028 0.000 2.623 64 F HA -0.078 4.449 4.527 0.000 0.000 0.383 64 F C 0.546 176.435 175.800 0.148 0.000 1.077 64 F CA 1.329 59.362 58.000 0.055 0.000 1.268 64 F CB 0.005 39.024 39.000 0.031 0.000 1.053 64 F HN 0.812 nan 8.300 nan 0.000 0.571 65 Y N 3.413 123.322 120.300 -0.651 0.000 4.839 65 Y HA -0.423 4.127 4.550 0.000 0.000 0.288 65 Y C 1.493 177.139 175.900 -0.424 0.000 0.883 65 Y CA 1.113 58.789 58.100 -0.706 0.000 1.671 65 Y CB -1.736 36.209 38.460 -0.859 0.000 1.041 65 Y HN 0.675 nan 8.280 nan 0.000 0.450 66 M N 0.430 119.987 119.600 -0.072 0.000 2.080 66 M HA -0.270 4.210 4.480 0.000 0.000 0.260 66 M C 1.905 178.117 176.300 -0.147 0.000 1.068 66 M CA 2.655 57.990 55.300 0.059 0.000 1.109 66 M CB -0.126 32.545 32.600 0.119 0.000 1.342 66 M HN 0.238 nan 8.290 nan 0.000 0.405 67 K N 0.529 120.814 120.400 -0.191 0.000 2.063 67 K HA -0.185 4.135 4.320 0.000 0.000 0.208 67 K C 1.807 178.251 176.600 -0.259 0.000 1.048 67 K CA 1.798 57.975 56.287 -0.183 0.000 0.928 67 K CB -0.381 32.025 32.500 -0.157 0.000 0.713 67 K HN 0.503 nan 8.250 nan 0.000 0.442 68 E N -0.617 119.325 120.200 -0.431 0.000 2.106 68 E HA -0.111 4.239 4.350 0.000 0.000 0.192 68 E C 1.759 178.029 176.600 -0.549 0.000 0.984 68 E CA 0.909 57.009 56.400 -0.500 0.000 0.806 68 E CB -0.043 29.247 29.700 -0.683 0.000 0.750 68 E HN 0.320 nan 8.360 nan 0.000 0.458 69 A N 0.730 123.118 122.820 -0.721 0.000 1.933 69 A HA -0.148 4.172 4.320 0.000 0.000 0.218 69 A C 2.086 179.566 177.584 -0.173 0.000 1.175 69 A CA 1.062 52.844 52.037 -0.424 0.000 0.628 69 A CB -0.495 18.386 19.000 -0.197 0.000 0.814 69 A HN 0.290 nan 8.150 nan 0.000 0.444 70 I N -0.637 119.850 120.570 -0.139 0.000 2.252 70 I HA -0.237 3.933 4.170 0.000 0.000 0.245 70 I C 2.574 178.648 176.117 -0.072 0.000 1.102 70 I CA 0.988 62.247 61.300 -0.068 0.000 1.385 70 I CB -0.282 37.690 38.000 -0.046 0.000 1.064 70 I HN 0.287 nan 8.210 nan 0.000 0.414 71 Q N 0.481 120.217 119.800 -0.105 0.000 2.170 71 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 71 Q C 2.365 178.315 176.000 -0.083 0.000 0.976 71 Q CA 1.460 57.211 55.803 -0.087 0.000 0.858 71 Q CB -0.341 28.338 28.738 -0.097 0.000 0.907 71 Q HN 0.554 nan 8.270 nan 0.000 0.433 72 L N -0.177 120.988 121.223 -0.098 0.000 2.027 72 L HA -0.150 4.190 4.340 0.000 0.000 0.206 72 L C 2.364 179.195 176.870 -0.066 0.000 1.074 72 L CA 0.824 55.618 54.840 -0.076 0.000 0.745 72 L CB -0.394 41.620 42.059 -0.076 0.000 0.898 72 L HN 0.171 nan 8.230 nan 0.000 0.433 73 I N -0.973 119.567 120.570 -0.051 0.000 2.226 73 I HA -0.278 3.893 4.170 0.000 0.000 0.245 73 I C 2.468 178.569 176.117 -0.026 0.000 1.100 73 I CA 1.052 62.333 61.300 -0.032 0.000 1.374 73 I CB -0.309 37.690 38.000 -0.002 0.000 1.057 73 I HN 0.032 nan 8.210 nan 0.000 0.413 74 V N 0.908 120.815 119.914 -0.012 0.000 2.295 74 V HA -0.275 3.845 4.120 0.000 0.000 0.246 74 V C 2.587 178.610 176.094 -0.117 0.000 1.049 74 V CA 1.894 64.207 62.300 0.022 0.000 1.024 74 V CB -0.715 31.127 31.823 0.033 0.000 0.648 74 V HN 0.378 nan 8.190 nan 0.000 0.447 75 R N -0.592 119.831 120.500 -0.127 0.000 2.092 75 R HA -0.016 4.324 4.340 0.000 0.000 0.231 75 R C 2.226 178.430 176.300 -0.160 0.000 1.119 75 R CA 1.467 57.470 56.100 -0.162 0.000 0.970 75 R CB -0.316 29.926 30.300 -0.098 0.000 0.864 75 R HN 0.445 nan 8.270 nan 0.000 0.440 76 I N 0.366 120.868 120.570 -0.113 0.000 2.406 76 I HA -0.163 4.007 4.170 0.000 0.000 0.249 76 I C 2.556 178.590 176.117 -0.137 0.000 1.122 76 I CA 0.800 62.047 61.300 -0.089 0.000 1.431 76 I CB -0.289 37.664 38.000 -0.079 0.000 1.087 76 I HN 0.143 nan 8.210 nan 0.000 0.424 77 A N 0.918 123.643 122.820 -0.158 0.000 1.877 77 A HA -0.191 4.129 4.320 0.000 0.000 0.216 77 A C 2.541 179.908 177.584 -0.362 0.000 1.186 77 A CA 1.966 53.904 52.037 -0.164 0.000 0.620 77 A CB -0.864 18.108 19.000 -0.047 0.000 0.822 77 A HN 0.414 nan 8.150 nan 0.000 0.443 78 A N -0.158 122.219 122.820 -0.740 0.000 1.858 78 A HA 0.151 4.471 4.320 0.000 0.000 0.216 78 A C 2.520 179.819 177.584 -0.476 0.000 1.190 78 A CA 2.223 53.587 52.037 -1.123 0.000 0.617 78 A CB -1.118 17.097 19.000 -1.309 0.000 0.827 78 A HN 1.141 nan 8.150 nan 0.000 0.443 79 A N -0.322 122.318 122.820 -0.300 0.000 2.019 79 A HA -0.145 4.175 4.320 0.000 0.000 0.219 79 A C 1.779 179.299 177.584 -0.107 0.000 1.164 79 A CA 1.430 53.374 52.037 -0.154 0.000 0.644 79 A CB -0.560 18.383 19.000 -0.095 0.000 0.805 79 A HN 0.584 nan 8.150 nan 0.000 0.449 80 N N -0.743 117.887 118.700 -0.116 0.000 2.461 80 N HA 0.082 4.822 4.740 0.000 0.000 0.188 80 N C 1.029 176.506 175.510 -0.055 0.000 1.134 80 N CA 0.889 53.896 53.050 -0.071 0.000 0.878 80 N CB 0.250 38.697 38.487 -0.066 0.000 0.972 80 N HN 0.630 nan 8.380 nan 0.000 0.456 81 G N 1.106 109.865 108.800 -0.068 0.000 2.141 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 81 G C 0.008 174.928 174.900 0.034 0.000 0.982 81 G CA -0.344 44.749 45.100 -0.011 0.000 0.662 81 G HN 0.207 nan 8.290 nan 0.000 0.527 82 I N 1.747 122.335 120.570 0.031 0.000 2.533 82 I HA 0.420 4.590 4.170 0.000 0.000 0.284 82 I C 1.961 178.242 176.117 0.273 0.000 1.109 82 I CA 1.132 62.509 61.300 0.128 0.000 1.412 82 I CB 1.109 39.194 38.000 0.142 0.000 1.396 82 I HN 0.099 nan 8.210 nan 0.000 0.543 83 G N 6.319 115.244 108.800 0.209 0.000 2.446 83 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 83 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 83 G C 0.832 175.846 174.900 0.191 0.000 1.168 83 G CA 0.439 45.665 45.100 0.210 0.000 0.771 83 G HN 0.541 nan 8.290 nan 0.000 0.551 84 R N -1.203 119.381 120.500 0.140 0.000 2.626 84 R HA 0.555 4.895 4.340 0.000 0.000 0.274 84 R C -1.800 174.527 176.300 0.045 0.000 1.031 84 R CA -0.724 55.377 56.100 0.001 0.000 0.898 84 R CB 1.149 31.434 30.300 -0.026 0.000 1.222 84 R HN 0.066 nan 8.270 nan 0.000 0.455 85 L N 4.158 125.350 121.223 -0.051 0.000 2.333 85 L HA 0.522 4.862 4.340 0.000 0.000 0.280 85 L C -0.768 176.094 176.870 -0.012 0.000 1.004 85 L CA -1.159 53.699 54.840 0.030 0.000 0.820 85 L CB 2.099 44.222 42.059 0.107 0.000 1.247 85 L HN 0.364 nan 8.230 nan 0.000 0.416 86 V N 5.371 125.293 119.914 0.013 0.000 2.328 86 V HA 0.424 4.544 4.120 0.000 0.000 0.278 86 V C 0.152 176.257 176.094 0.018 0.000 1.021 86 V CA -0.242 62.062 62.300 0.006 0.000 0.838 86 V CB 1.621 33.449 31.823 0.009 0.000 0.999 86 V HN 0.501 nan 8.190 nan 0.000 0.447 87 I N 3.827 124.406 120.570 0.015 0.000 2.377 87 I HA 0.530 4.700 4.170 0.000 0.000 0.293 87 I C 1.115 177.243 176.117 0.019 0.000 0.987 87 I CA -0.486 60.827 61.300 0.021 0.000 1.185 87 I CB 1.726 39.739 38.000 0.022 0.000 1.341 87 I HN 0.659 nan 8.210 nan 0.000 0.455 88 G N 3.883 112.698 108.800 0.024 0.000 2.491 88 G HA2 0.043 4.003 3.960 0.000 0.000 0.238 88 G HA3 0.043 4.003 3.960 0.000 0.000 0.238 88 G C -0.202 174.707 174.900 0.015 0.000 1.277 88 G CA -0.281 44.835 45.100 0.026 0.000 0.851 88 G HN 0.715 nan 8.290 nan 0.000 0.573 89 Q N 0.632 120.436 119.800 0.006 0.000 2.263 89 Q HA -0.037 4.303 4.340 0.000 0.000 0.289 89 Q C 0.658 176.658 176.000 0.000 0.000 1.061 89 Q CA 0.820 56.623 55.803 -0.001 0.000 0.927 89 Q CB -0.133 28.598 28.738 -0.011 0.000 1.154 89 Q HN 0.753 nan 8.270 nan 0.000 0.378 90 N N 2.594 121.294 118.700 -0.000 0.000 2.828 90 N HA -0.272 4.468 4.740 0.000 0.000 0.248 90 N C 0.468 175.977 175.510 -0.002 0.000 1.044 90 N CA 0.560 53.608 53.050 -0.003 0.000 0.851 90 N CB -1.238 37.246 38.487 -0.004 0.000 1.136 90 N HN 0.976 nan 8.380 nan 0.000 0.572 91 G N -1.277 107.526 108.800 0.005 0.000 2.199 91 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 91 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 91 G C 0.082 174.996 174.900 0.023 0.000 0.982 91 G CA 0.246 45.352 45.100 0.009 0.000 0.632 91 G HN 0.366 nan 8.290 nan 0.000 0.529 92 I N 0.868 121.455 120.570 0.029 0.000 2.452 92 I HA 0.526 4.696 4.170 0.000 0.000 0.287 92 I C 0.016 176.180 176.117 0.078 0.000 1.079 92 I CA -0.092 61.241 61.300 0.055 0.000 1.387 92 I CB 0.923 38.957 38.000 0.056 0.000 1.404 92 I HN 0.104 nan 8.210 nan 0.000 0.522 93 L N 6.611 127.886 121.223 0.086 0.000 2.639 93 L HA 0.212 4.552 4.340 0.000 0.000 0.264 93 L C 0.332 177.208 176.870 0.011 0.000 0.948 93 L CA -0.168 54.728 54.840 0.092 0.000 0.912 93 L CB 1.707 43.792 42.059 0.045 0.000 1.294 93 L HN 0.714 nan 8.230 nan 0.000 0.412 94 S N 1.518 117.162 115.700 -0.093 0.000 2.596 94 S HA 0.181 4.651 4.470 0.000 0.000 0.260 94 S C 1.073 175.527 174.600 -0.244 0.000 1.336 94 S CA 0.435 58.471 58.200 -0.275 0.000 0.993 94 S CB 0.650 63.450 63.200 -0.667 0.000 0.923 94 S HN 0.666 nan 8.310 nan 0.000 0.567 95 T N 2.616 117.035 114.554 -0.224 0.000 2.777 95 T HA 0.028 4.378 4.350 0.000 0.000 0.266 95 T C -0.963 173.598 174.700 -0.232 0.000 1.040 95 T CA 1.609 63.593 62.100 -0.195 0.000 1.141 95 T CB -1.431 67.335 68.868 -0.170 0.000 0.868 95 T HN 0.584 nan 8.240 nan 0.000 0.444 96 P HA 0.060 nan 4.420 nan 0.000 0.217 96 P C 1.409 178.593 177.300 -0.194 0.000 1.150 96 P CA 0.978 63.941 63.100 -0.229 0.000 0.832 96 P CB -0.148 31.439 31.700 -0.188 0.000 0.787 97 A N -0.638 121.968 122.820 -0.357 0.000 1.969 97 A HA -0.128 4.192 4.320 0.000 0.000 0.218 97 A C 2.255 179.811 177.584 -0.045 0.000 1.169 97 A CA 1.572 53.519 52.037 -0.150 0.000 0.635 97 A CB -1.644 17.277 19.000 -0.131 0.000 0.810 97 A HN 0.033 nan 8.150 nan 0.000 0.445 98 V N -0.790 119.070 119.914 -0.091 0.000 2.453 98 V HA -0.163 3.957 4.120 0.000 0.000 0.247 98 V C 2.739 178.787 176.094 -0.077 0.000 1.048 98 V CA 2.125 64.387 62.300 -0.064 0.000 1.049 98 V CB -0.599 31.178 31.823 -0.076 0.000 0.672 98 V HN 0.621 nan 8.190 nan 0.000 0.457 99 S N -1.026 114.604 115.700 -0.117 0.000 2.368 99 S HA -0.252 4.218 4.470 0.000 0.000 0.224 99 S C 2.166 176.716 174.600 -0.082 0.000 1.029 99 S CA 1.828 59.948 58.200 -0.133 0.000 0.988 99 S CB -0.603 62.470 63.200 -0.212 0.000 0.838 99 S HN 0.739 nan 8.310 nan 0.000 0.462 100 C N 1.171 120.450 119.300 -0.035 0.000 2.413 100 C HA -0.025 4.436 4.460 0.000 0.000 0.276 100 C C 2.393 177.397 174.990 0.024 0.000 1.236 100 C CA 0.950 59.981 59.018 0.021 0.000 1.735 100 C CB -1.599 26.227 27.740 0.143 0.000 2.031 100 C HN 0.686 nan 8.230 nan 0.000 0.474 101 I N 0.605 121.193 120.570 0.031 0.000 2.202 101 I HA -0.154 4.016 4.170 0.000 0.000 0.242 101 I C 2.503 178.623 176.117 0.005 0.000 1.091 101 I CA 1.826 63.142 61.300 0.027 0.000 1.368 101 I CB -0.457 37.563 38.000 0.033 0.000 1.058 101 I HN 0.342 nan 8.210 nan 0.000 0.410 102 I N 0.540 121.101 120.570 -0.014 0.000 2.118 102 I HA -0.366 3.805 4.170 0.000 0.000 0.241 102 I C 2.786 178.892 176.117 -0.017 0.000 1.070 102 I CA 1.657 62.944 61.300 -0.022 0.000 1.327 102 I CB -0.447 37.523 38.000 -0.051 0.000 1.034 102 I HN 0.184 nan 8.210 nan 0.000 0.405 103 R N 0.590 121.076 120.500 -0.023 0.000 2.070 103 R HA -0.227 4.113 4.340 0.000 0.000 0.233 103 R C 2.347 178.645 176.300 -0.003 0.000 1.137 103 R CA 1.832 57.923 56.100 -0.016 0.000 0.945 103 R CB -0.374 29.911 30.300 -0.025 0.000 0.845 103 R HN 0.289 nan 8.270 nan 0.000 0.430 104 K N 1.579 121.981 120.400 0.003 0.000 2.009 104 K HA -0.138 4.182 4.320 0.000 0.000 0.210 104 K C 1.838 178.443 176.600 0.008 0.000 1.049 104 K CA 1.807 58.099 56.287 0.008 0.000 0.929 104 K CB -0.192 32.318 32.500 0.016 0.000 0.714 104 K HN 0.353 nan 8.250 nan 0.000 0.440 105 I N -2.115 118.460 120.570 0.009 0.000 3.749 105 I HA 0.115 4.285 4.170 0.000 0.000 0.314 105 I C -0.723 175.400 176.117 0.009 0.000 1.267 105 I CA -0.199 61.107 61.300 0.009 0.000 1.169 105 I CB 0.053 38.059 38.000 0.011 0.000 1.009 105 I HN 0.088 nan 8.210 nan 0.000 0.444 106 K N 1.011 121.415 120.400 0.007 0.000 3.148 106 K HA -0.175 4.145 4.320 0.000 0.000 0.267 106 K C 0.329 176.935 176.600 0.011 0.000 0.996 106 K CA 0.805 57.096 56.287 0.007 0.000 0.737 106 K CB -1.948 30.558 32.500 0.010 0.000 1.308 106 K HN 0.676 nan 8.250 nan 0.000 0.470 107 A N 0.669 123.494 122.820 0.008 0.000 2.351 107 A HA 0.314 4.634 4.320 0.000 0.000 0.257 107 A C 1.592 179.186 177.584 0.017 0.000 1.087 107 A CA -0.115 51.932 52.037 0.017 0.000 0.798 107 A CB 0.348 19.357 19.000 0.015 0.000 1.033 107 A HN 0.459 nan 8.150 nan 0.000 0.488 108 I N 0.199 120.791 120.570 0.037 0.000 2.614 108 I HA 0.112 4.282 4.170 0.000 0.000 0.258 108 I C 1.019 177.157 176.117 0.035 0.000 1.189 108 I CA 1.636 62.964 61.300 0.047 0.000 1.462 108 I CB -0.002 38.043 38.000 0.074 0.000 1.092 108 I HN 0.859 nan 8.210 nan 0.000 0.442 109 G N -1.108 107.706 108.800 0.023 0.000 2.325 109 G HA2 0.454 4.414 3.960 0.000 0.000 0.295 109 G HA3 0.454 4.414 3.960 0.000 0.000 0.295 109 G C -1.150 173.739 174.900 -0.019 0.000 1.274 109 G CA -0.106 44.953 45.100 -0.069 0.000 0.857 109 G HN 0.306 nan 8.290 nan 0.000 0.499 110 G N -1.185 107.569 108.800 -0.077 0.000 2.718 110 G HA2 0.636 4.596 3.960 0.000 0.000 0.295 110 G HA3 0.636 4.596 3.960 0.000 0.000 0.295 110 G C -1.513 173.452 174.900 0.107 0.000 1.421 110 G CA -0.635 44.478 45.100 0.023 0.000 0.902 110 G HN 0.745 nan 8.290 nan 0.000 0.501 111 I N 1.543 122.190 120.570 0.129 0.000 2.382 111 I HA 0.347 4.517 4.170 0.000 0.000 0.285 111 I C -0.462 175.694 176.117 0.065 0.000 1.007 111 I CA -0.554 60.837 61.300 0.150 0.000 1.142 111 I CB 1.705 39.794 38.000 0.148 0.000 1.289 111 I HN 0.207 nan 8.210 nan 0.000 0.453 112 I N 6.690 127.284 120.570 0.040 0.000 2.307 112 I HA 0.210 4.380 4.170 0.000 0.000 0.289 112 I C -0.379 175.712 176.117 -0.043 0.000 1.021 112 I CA -0.740 60.553 61.300 -0.011 0.000 1.224 112 I CB 0.959 38.934 38.000 -0.042 0.000 1.376 112 I HN 0.278 nan 8.210 nan 0.000 0.470 113 L N 6.152 127.336 121.223 -0.064 0.000 2.375 113 L HA 0.371 4.711 4.340 0.000 0.000 0.276 113 L C 0.310 177.041 176.870 -0.230 0.000 1.162 113 L CA 0.539 55.272 54.840 -0.179 0.000 0.991 113 L CB -0.579 41.443 42.059 -0.061 0.000 1.315 113 L HN 0.662 nan 8.230 nan 0.000 0.431 114 T N 1.326 115.718 114.554 -0.270 0.000 2.821 114 T HA 0.874 5.224 4.350 0.000 0.000 0.306 114 T C -1.075 173.496 174.700 -0.215 0.000 1.313 114 T CA -0.042 61.942 62.100 -0.192 0.000 1.012 114 T CB 2.138 70.951 68.868 -0.093 0.000 1.298 114 T HN 0.580 nan 8.240 nan 0.000 0.502 118 N N 6.283 124.452 118.700 -0.886 0.000 2.454 118 N HA 0.135 4.875 4.740 0.000 0.000 0.260 118 N C -2.296 172.942 175.510 -0.454 0.000 1.218 118 N CA -0.344 52.291 53.050 -0.692 0.000 0.904 118 N CB 0.859 39.056 38.487 -0.483 0.000 1.065 118 N HN 0.259 nan 8.380 nan 0.000 0.462 119 P HA 0.061 nan 4.420 nan 0.000 0.269 119 P C -0.106 177.265 177.300 0.118 0.000 1.217 119 P CA -0.133 62.888 63.100 -0.132 0.000 0.783 119 P CB 0.690 32.305 31.700 -0.140 0.000 0.898 120 G N -1.018 107.998 108.800 0.359 0.000 2.788 120 G HA2 0.729 4.689 3.960 0.000 0.000 0.293 120 G HA3 0.729 4.689 3.960 0.000 0.000 0.293 120 G C -0.312 174.677 174.900 0.148 0.000 1.305 120 G CA -0.515 44.792 45.100 0.345 0.000 1.005 120 G HN 0.839 nan 8.290 nan 0.000 0.496 121 G N -1.150 107.707 108.800 0.095 0.000 2.462 121 G HA2 0.067 4.027 3.960 0.000 0.000 0.685 121 G HA3 0.067 4.027 3.960 0.000 0.000 0.685 121 G C -2.007 172.673 174.900 -0.368 0.000 1.295 121 G CA 0.027 45.022 45.100 -0.174 0.000 0.941 121 G HN 0.562 nan 8.290 nan 0.000 0.554 122 P HA -0.075 nan 4.420 nan 0.000 0.217 122 P C 1.210 178.385 177.300 -0.209 0.000 1.148 122 P CA 1.752 64.480 63.100 -0.621 0.000 0.834 122 P CB 0.050 31.397 31.700 -0.589 0.000 0.783 123 N N -1.774 116.837 118.700 -0.149 0.000 2.187 123 N HA 0.120 4.860 4.740 0.000 0.000 0.212 123 N C 1.005 176.501 175.510 -0.024 0.000 1.152 123 N CA 0.215 53.224 53.050 -0.068 0.000 0.872 123 N CB 0.602 39.051 38.487 -0.064 0.000 1.025 123 N HN 0.110 nan 8.380 nan 0.000 0.514 124 G N -0.070 108.729 108.800 -0.002 0.000 2.531 124 G HA2 0.204 4.164 3.960 0.000 0.000 0.281 124 G HA3 0.204 4.164 3.960 0.000 0.000 0.281 124 G C -0.314 174.635 174.900 0.081 0.000 1.382 124 G CA -0.297 44.828 45.100 0.041 0.000 1.045 124 G HN -0.045 nan 8.290 nan 0.000 0.533 125 D N -0.877 119.576 120.400 0.088 0.000 2.294 125 D HA 0.484 5.124 4.640 0.000 0.000 0.250 125 D C -1.365 175.086 176.300 0.251 0.000 1.058 125 D CA 0.264 54.337 54.000 0.121 0.000 0.950 125 D CB 2.322 43.126 40.800 0.006 0.000 1.158 125 D HN 0.109 nan 8.370 nan 0.000 0.453 126 F N -0.298 119.719 119.950 0.112 0.000 2.569 126 F HA 0.512 5.039 4.527 0.000 0.000 0.312 126 F C -0.353 175.515 175.800 0.113 0.000 1.109 126 F CA -0.347 57.707 58.000 0.090 0.000 0.919 126 F CB 2.198 41.205 39.000 0.012 0.000 1.211 126 F HN 0.316 nan 8.300 nan 0.000 0.446 127 G N 5.357 113.784 108.800 -0.622 0.000 2.620 127 G HA2 0.641 4.601 3.960 0.000 0.000 0.301 127 G HA3 0.641 4.601 3.960 0.000 0.000 0.301 127 G C -1.920 172.748 174.900 -0.386 0.000 1.347 127 G CA -0.699 44.227 45.100 -0.290 0.000 0.971 127 G HN 0.644 nan 8.290 nan 0.000 0.488 128 I N 1.616 122.154 120.570 -0.054 0.000 2.390 128 I HA 0.322 4.492 4.170 0.000 0.000 0.283 128 I C 0.105 176.343 176.117 0.203 0.000 1.016 128 I CA -0.579 60.770 61.300 0.081 0.000 1.151 128 I CB 1.735 39.940 38.000 0.341 0.000 1.293 128 I HN 0.260 nan 8.210 nan 0.000 0.458 129 K N 6.703 127.169 120.400 0.109 0.000 2.130 129 K HA 0.481 4.801 4.320 0.000 0.000 0.268 129 K C -1.482 175.241 176.600 0.205 0.000 0.983 129 K CA -0.469 55.901 56.287 0.139 0.000 0.893 129 K CB 1.567 34.090 32.500 0.038 0.000 1.066 129 K HN 0.460 nan 8.250 nan 0.000 0.450 130 F N 3.834 123.812 119.950 0.048 0.000 2.493 130 F HA 0.407 4.934 4.527 0.000 0.000 0.329 130 F C -0.916 174.886 175.800 0.003 0.000 1.126 130 F CA -0.899 57.109 58.000 0.013 0.000 0.937 130 F CB 1.303 40.299 39.000 -0.007 0.000 1.146 130 F HN 0.547 nan 8.300 nan 0.000 0.442 131 N N 5.710 124.052 118.700 -0.598 0.000 2.430 131 N HA 0.575 5.316 4.740 0.000 0.000 0.298 131 N C -0.745 174.238 175.510 -0.877 0.000 1.130 131 N CA -0.544 52.165 53.050 -0.569 0.000 0.894 131 N CB 1.883 40.190 38.487 -0.301 0.000 1.209 131 N HN 0.634 nan 8.380 nan 0.000 0.503 132 I N -2.134 118.108 120.570 -0.546 0.000 3.205 132 I HA 0.465 4.635 4.170 0.000 0.000 0.310 132 I C 1.502 177.506 176.117 -0.189 0.000 1.089 132 I CA -0.814 60.246 61.300 -0.400 0.000 1.023 132 I CB 1.284 39.138 38.000 -0.243 0.000 1.269 132 I HN 0.545 nan 8.210 nan 0.000 0.512 133 S N 1.415 117.056 115.700 -0.098 0.000 2.434 133 S HA -0.309 4.161 4.470 0.000 0.000 0.243 133 S C 1.322 175.897 174.600 -0.041 0.000 1.045 133 S CA 1.958 60.129 58.200 -0.048 0.000 1.019 133 S CB -1.187 62.004 63.200 -0.015 0.000 0.811 133 S HN 0.950 nan 8.310 nan 0.000 0.485 134 N N 1.149 119.824 118.700 -0.042 0.000 2.398 134 N HA 0.193 4.933 4.740 0.000 0.000 0.188 134 N C 1.341 176.829 175.510 -0.037 0.000 1.122 134 N CA 0.871 53.909 53.050 -0.021 0.000 0.866 134 N CB -0.502 37.988 38.487 0.006 0.000 0.970 134 N HN 0.753 nan 8.380 nan 0.000 0.462 135 G N -1.357 107.398 108.800 -0.075 0.000 2.199 135 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 135 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 135 G C 0.376 175.187 174.900 -0.148 0.000 0.982 135 G CA 0.154 45.189 45.100 -0.109 0.000 0.632 135 G HN 0.798 nan 8.290 nan 0.000 0.529 136 G N 0.415 109.153 108.800 -0.103 0.000 2.547 136 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 136 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 136 G C -2.023 172.811 174.900 -0.109 0.000 1.211 136 G CA -0.626 44.423 45.100 -0.086 0.000 0.950 136 G HN 0.263 nan 8.290 nan 0.000 0.504 137 P HA 0.240 nan 4.420 nan 0.000 0.271 137 P C -0.059 177.208 177.300 -0.054 0.000 1.216 137 P CA 0.011 63.078 63.100 -0.056 0.000 0.776 137 P CB 0.904 32.614 31.700 0.018 0.000 0.881 138 A N 5.928 128.696 122.820 -0.086 0.000 2.548 138 A HA 0.276 4.596 4.320 0.000 0.000 0.247 138 A C -1.552 176.053 177.584 0.034 0.000 1.067 138 A CA -0.787 51.232 52.037 -0.031 0.000 0.757 138 A CB -1.229 17.845 19.000 0.123 0.000 0.996 138 A HN 0.460 nan 8.150 nan 0.000 0.504 139 P HA 0.090 nan 4.420 nan 0.000 0.275 139 P C 0.777 178.098 177.300 0.035 0.000 1.266 139 P CA -0.378 62.731 63.100 0.015 0.000 0.793 139 P CB 0.673 32.372 31.700 -0.002 0.000 1.074 140 E N 0.606 120.815 120.200 0.015 0.000 2.055 140 E HA -0.286 4.064 4.350 0.000 0.000 0.209 140 E C 1.966 178.599 176.600 0.055 0.000 1.036 140 E CA 2.450 58.869 56.400 0.032 0.000 0.849 140 E CB -0.855 28.852 29.700 0.013 0.000 0.767 140 E HN 0.538 nan 8.360 nan 0.000 0.461 141 A N 1.075 123.923 122.820 0.046 0.000 1.948 141 A HA -0.210 4.110 4.320 0.000 0.000 0.220 141 A C 2.149 179.777 177.584 0.073 0.000 1.177 141 A CA 1.582 53.653 52.037 0.055 0.000 0.636 141 A CB -0.459 18.566 19.000 0.042 0.000 0.815 141 A HN 0.225 nan 8.150 nan 0.000 0.449 142 I N 0.247 120.869 120.570 0.087 0.000 2.333 142 I HA -0.127 4.043 4.170 0.000 0.000 0.246 142 I C 2.572 178.770 176.117 0.134 0.000 1.106 142 I CA 2.004 63.376 61.300 0.120 0.000 1.411 142 I CB -1.883 36.219 38.000 0.171 0.000 1.082 142 I HN 0.490 nan 8.210 nan 0.000 0.420 143 T N -1.790 112.847 114.554 0.138 0.000 2.995 143 T HA -0.131 4.219 4.350 0.000 0.000 0.269 143 T C 1.620 176.418 174.700 0.164 0.000 1.091 143 T CA 0.864 63.057 62.100 0.154 0.000 1.128 143 T CB -0.173 68.777 68.868 0.137 0.000 0.891 143 T HN 0.256 nan 8.240 nan 0.000 0.492 144 D N 1.666 122.153 120.400 0.145 0.000 2.084 144 D HA -0.105 4.535 4.640 0.000 0.000 0.196 144 D C 2.122 178.525 176.300 0.171 0.000 0.985 144 D CA 1.129 55.232 54.000 0.173 0.000 0.826 144 D CB -0.122 40.750 40.800 0.120 0.000 0.978 144 D HN 0.409 nan 8.370 nan 0.000 0.456 145 K N 0.414 120.879 120.400 0.108 0.000 2.063 145 K HA -0.134 4.186 4.320 0.000 0.000 0.208 145 K C 2.435 179.071 176.600 0.059 0.000 1.048 145 K CA 1.020 57.346 56.287 0.065 0.000 0.928 145 K CB -0.151 32.375 32.500 0.044 0.000 0.713 145 K HN 0.149 nan 8.250 nan 0.000 0.442 146 I N 0.206 120.817 120.570 0.069 0.000 2.179 146 I HA -0.274 3.896 4.170 0.000 0.000 0.242 146 I C 2.234 178.458 176.117 0.178 0.000 1.088 146 I CA 1.361 62.680 61.300 0.032 0.000 1.357 146 I CB -0.319 37.670 38.000 -0.018 0.000 1.051 146 I HN 0.221 nan 8.210 nan 0.000 0.409 147 F N 1.503 121.498 119.950 0.076 0.000 2.102 147 F HA -0.306 4.221 4.527 0.000 0.000 0.298 147 F C 2.795 178.633 175.800 0.062 0.000 1.105 147 F CA 1.113 59.171 58.000 0.095 0.000 1.239 147 F CB 0.022 39.075 39.000 0.088 0.000 0.991 147 F HN 0.078 nan 8.300 nan 0.000 0.474 148 Q N 0.928 120.710 119.800 -0.029 0.000 2.030 148 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 148 Q C 2.294 178.224 176.000 -0.116 0.000 0.986 148 Q CA 2.109 57.812 55.803 -0.167 0.000 0.843 148 Q CB -0.963 27.734 28.738 -0.069 0.000 0.904 148 Q HN 0.554 nan 8.270 nan 0.000 0.420 149 I N 1.419 121.965 120.570 -0.041 0.000 2.194 149 I HA -0.309 3.862 4.170 0.000 0.000 0.246 149 I C 2.531 178.641 176.117 -0.013 0.000 1.093 149 I CA 1.607 62.888 61.300 -0.031 0.000 1.355 149 I CB -0.546 37.434 38.000 -0.034 0.000 1.046 149 I HN 0.221 nan 8.210 nan 0.000 0.413 150 S N 1.592 117.311 115.700 0.031 0.000 2.419 150 S HA -0.208 4.262 4.470 0.000 0.000 0.233 150 S C 1.834 176.470 174.600 0.060 0.000 1.016 150 S CA 1.290 59.547 58.200 0.095 0.000 0.974 150 S CB -0.412 62.938 63.200 0.251 0.000 0.786 150 S HN 0.625 nan 8.310 nan 0.000 0.492 151 K N 0.950 121.315 120.400 -0.058 0.000 2.352 151 K HA 0.083 4.403 4.320 0.000 0.000 0.194 151 K C 0.854 177.407 176.600 -0.079 0.000 1.038 151 K CA 0.856 57.089 56.287 -0.090 0.000 1.023 151 K CB -0.292 32.053 32.500 -0.259 0.000 0.840 151 K HN 0.438 nan 8.250 nan 0.000 0.519 152 T N -0.179 114.331 114.554 -0.074 0.000 3.256 152 T HA 0.378 4.728 4.350 0.000 0.000 0.249 152 T C -0.190 174.495 174.700 -0.025 0.000 0.975 152 T CA -0.706 61.362 62.100 -0.053 0.000 1.011 152 T CB -0.413 68.419 68.868 -0.060 0.000 1.127 152 T HN 0.235 nan 8.240 nan 0.000 0.543 153 I N 1.284 121.851 120.570 -0.005 0.000 2.339 153 I HA 0.421 4.591 4.170 0.000 0.000 0.290 153 I C 0.427 176.559 176.117 0.025 0.000 0.994 153 I CA -0.771 60.541 61.300 0.019 0.000 1.191 153 I CB 1.725 39.754 38.000 0.048 0.000 1.343 153 I HN 0.095 nan 8.210 nan 0.000 0.458 154 E N 4.764 124.975 120.200 0.019 0.000 2.166 154 E HA 0.038 4.388 4.350 0.000 0.000 0.192 154 E C -0.787 175.825 176.600 0.020 0.000 0.967 154 E CA 0.631 57.038 56.400 0.010 0.000 0.840 154 E CB 0.277 29.973 29.700 -0.006 0.000 0.795 154 E HN 0.731 nan 8.360 nan 0.000 0.470 155 E N -1.315 118.904 120.200 0.032 0.000 2.437 155 E HA 0.453 4.803 4.350 0.000 0.000 0.280 155 E C -1.290 175.364 176.600 0.091 0.000 1.044 155 E CA -1.167 55.239 56.400 0.010 0.000 0.826 155 E CB 0.611 30.266 29.700 -0.075 0.000 1.358 155 E HN 0.091 nan 8.360 nan 0.000 0.459 156 Y N -1.236 119.060 120.300 -0.006 0.000 2.553 156 Y HA 0.897 5.447 4.550 0.000 0.000 0.347 156 Y C -0.946 174.940 175.900 -0.023 0.000 1.019 156 Y CA -1.744 56.347 58.100 -0.015 0.000 1.032 156 Y CB 1.411 39.868 38.460 -0.006 0.000 1.284 156 Y HN 0.748 nan 8.280 nan 0.000 0.466 157 A N 4.057 126.965 122.820 0.147 0.000 2.309 157 A HA 0.747 5.067 4.320 0.000 0.000 0.298 157 A C -0.972 176.681 177.584 0.115 0.000 1.165 157 A CA -0.694 51.376 52.037 0.055 0.000 0.821 157 A CB 0.390 19.395 19.000 0.009 0.000 1.102 157 A HN 0.929 nan 8.150 nan 0.000 0.500 158 I N 1.172 121.777 120.570 0.059 0.000 2.802 158 I HA 0.363 4.533 4.170 0.000 0.000 0.298 158 I C -1.219 174.888 176.117 -0.017 0.000 1.176 158 I CA -0.667 60.667 61.300 0.057 0.000 1.025 158 I CB 2.007 40.114 38.000 0.179 0.000 1.243 158 I HN 0.573 nan 8.210 nan 0.000 0.424 159 C N 8.597 127.861 119.300 -0.060 0.000 2.125 159 C HA 0.275 4.735 4.460 0.000 0.000 0.355 159 C C -0.875 174.083 174.990 -0.054 0.000 1.047 159 C CA -1.053 57.920 59.018 -0.075 0.000 1.501 159 C CB -0.431 27.229 27.740 -0.133 0.000 1.783 159 C HN 0.584 nan 8.230 nan 0.000 0.455 160 P HA -0.183 nan 4.420 nan 0.000 0.216 160 P C 0.516 177.803 177.300 -0.021 0.000 1.153 160 P CA 1.846 64.938 63.100 -0.013 0.000 0.858 160 P CB 0.279 31.979 31.700 -0.001 0.000 0.789 161 D N -0.646 119.743 120.400 -0.020 0.000 2.363 161 D HA 0.019 4.659 4.640 0.000 0.000 0.220 161 D C 0.936 177.222 176.300 -0.023 0.000 0.994 161 D CA 0.105 54.099 54.000 -0.010 0.000 0.890 161 D CB -0.508 40.296 40.800 0.006 0.000 0.906 161 D HN 0.180 nan 8.370 nan 0.000 0.530 162 L N 1.457 122.637 121.223 -0.071 0.000 2.418 162 L HA 0.133 4.473 4.340 0.000 0.000 0.274 162 L C -0.044 176.752 176.870 -0.122 0.000 1.135 162 L CA 0.081 54.833 54.840 -0.148 0.000 0.870 162 L CB 0.403 42.302 42.059 -0.267 0.000 1.154 162 L HN -0.140 nan 8.230 nan 0.000 0.462 163 K N 4.632 124.986 120.400 -0.076 0.000 2.507 163 K HA 0.432 4.752 4.320 0.000 0.000 0.252 163 K C -1.662 174.964 176.600 0.043 0.000 0.943 163 K CA -0.642 55.633 56.287 -0.020 0.000 0.808 163 K CB 1.850 34.361 32.500 0.018 0.000 1.142 163 K HN 0.384 nan 8.250 nan 0.000 0.426 164 V N 2.954 122.888 119.914 0.034 0.000 2.539 164 V HA 0.144 4.264 4.120 0.000 0.000 0.292 164 V C -0.085 176.061 176.094 0.086 0.000 1.045 164 V CA -0.708 61.666 62.300 0.123 0.000 0.945 164 V CB 1.559 33.441 31.823 0.098 0.000 0.993 164 V HN 0.752 nan 8.190 nan 0.000 0.464 165 D N 3.253 123.709 120.400 0.093 0.000 2.339 165 D HA 0.161 4.801 4.640 0.000 0.000 0.241 165 D C 0.480 176.802 176.300 0.037 0.000 1.183 165 D CA -0.265 53.764 54.000 0.048 0.000 0.859 165 D CB 1.695 42.519 40.800 0.038 0.000 1.067 165 D HN 0.279 nan 8.370 nan 0.000 0.484 166 L N 3.828 125.063 121.223 0.020 0.000 2.313 166 L HA 0.156 4.496 4.340 0.000 0.000 0.214 166 L C 2.359 179.233 176.870 0.006 0.000 1.119 166 L CA 1.072 55.919 54.840 0.012 0.000 0.809 166 L CB -0.282 41.776 42.059 -0.001 0.000 0.933 166 L HN 0.621 nan 8.230 nan 0.000 0.449 167 G N -1.876 106.926 108.800 0.004 0.000 2.712 167 G HA2 0.008 3.968 3.960 0.000 0.000 0.212 167 G HA3 0.008 3.968 3.960 0.000 0.000 0.212 167 G C 0.452 175.352 174.900 0.000 0.000 1.142 167 G CA 0.016 45.116 45.100 0.000 0.000 0.789 167 G HN 0.090 nan 8.290 nan 0.000 0.535 168 V N 1.900 121.816 119.914 0.004 0.000 2.383 168 V HA 0.320 4.440 4.120 0.000 0.000 0.275 168 V C -0.096 175.996 176.094 -0.003 0.000 1.036 168 V CA -1.000 61.300 62.300 0.000 0.000 0.889 168 V CB 1.367 33.191 31.823 0.002 0.000 0.985 168 V HN 0.052 nan 8.190 nan 0.000 0.459 169 L N 5.817 127.036 121.223 -0.007 0.000 2.485 169 L HA 0.630 4.970 4.340 0.000 0.000 0.275 169 L C 0.882 177.743 176.870 -0.015 0.000 1.207 169 L CA 1.966 56.800 54.840 -0.010 0.000 0.855 169 L CB 0.350 42.403 42.059 -0.010 0.000 1.114 169 L HN 0.980 nan 8.230 nan 0.000 0.485 170 G N 3.186 111.976 108.800 -0.017 0.000 2.447 170 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 170 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 170 G C -0.655 174.224 174.900 -0.035 0.000 1.261 170 G CA -0.754 44.331 45.100 -0.026 0.000 1.000 170 G HN 0.548 nan 8.290 nan 0.000 0.515 171 K N 0.505 120.875 120.400 -0.051 0.000 2.172 171 K HA 0.533 4.853 4.320 0.000 0.000 0.276 171 K C -0.211 176.325 176.600 -0.106 0.000 1.013 171 K CA -0.177 56.066 56.287 -0.073 0.000 0.913 171 K CB 1.206 33.658 32.500 -0.081 0.000 1.055 171 K HN 0.486 nan 8.250 nan 0.000 0.461 172 Q N 2.507 122.229 119.800 -0.130 0.000 2.320 172 Q HA 0.191 4.531 4.340 0.000 0.000 0.268 172 Q C -1.252 174.510 176.000 -0.397 0.000 1.023 172 Q CA -0.480 55.171 55.803 -0.253 0.000 0.744 172 Q CB 2.374 31.045 28.738 -0.112 0.000 1.246 172 Q HN 0.405 nan 8.270 nan 0.000 0.462 173 Q N 2.076 121.572 119.800 -0.507 0.000 2.282 173 Q HA 0.573 4.913 4.340 0.000 0.000 0.260 173 Q C -1.418 174.208 176.000 -0.623 0.000 0.964 173 Q CA -0.333 55.232 55.803 -0.396 0.000 0.880 173 Q CB 1.178 29.789 28.738 -0.212 0.000 1.286 173 Q HN 0.443 nan 8.270 nan 0.000 0.445 174 F N 1.028 121.003 119.950 0.042 0.000 2.540 174 F HA 0.358 4.885 4.527 0.000 0.000 0.317 174 F C -0.256 175.604 175.800 0.099 0.000 1.104 174 F CA -1.038 57.019 58.000 0.094 0.000 0.913 174 F CB 1.719 40.827 39.000 0.181 0.000 1.170 174 F HN 0.297 nan 8.300 nan 0.000 0.450 175 D N 4.224 124.759 120.400 0.226 0.000 2.317 175 D HA 0.360 5.000 4.640 0.000 0.000 0.234 175 D C -0.405 175.983 176.300 0.147 0.000 1.112 175 D CA -0.097 53.989 54.000 0.144 0.000 0.840 175 D CB 1.813 42.656 40.800 0.071 0.000 1.078 175 D HN 0.328 nan 8.370 nan 0.000 0.486 176 L N 1.505 122.805 121.223 0.129 0.000 2.334 176 L HA 0.207 4.548 4.340 0.000 0.000 0.277 176 L C 1.061 177.970 176.870 0.065 0.000 1.075 176 L CA -0.621 54.270 54.840 0.086 0.000 0.804 176 L CB 1.064 43.160 42.059 0.062 0.000 1.174 176 L HN 0.264 nan 8.230 nan 0.000 0.438 177 E N 4.033 124.261 120.200 0.046 0.000 2.606 177 E HA -0.118 4.232 4.350 0.000 0.000 0.248 177 E C -0.266 176.359 176.600 0.041 0.000 1.005 177 E CA 0.174 56.598 56.400 0.039 0.000 0.946 177 E CB 0.051 29.766 29.700 0.026 0.000 0.928 177 E HN 0.535 nan 8.360 nan 0.000 0.494 178 N N 2.932 121.662 118.700 0.051 0.000 2.738 178 N HA -0.188 4.552 4.740 0.000 0.000 0.249 178 N C -1.332 174.226 175.510 0.079 0.000 1.047 178 N CA 0.929 54.015 53.050 0.061 0.000 0.707 178 N CB -0.536 37.976 38.487 0.042 0.000 0.937 178 N HN 0.320 nan 8.380 nan 0.000 0.545 179 K N -0.159 120.300 120.400 0.099 0.000 2.507 179 K HA 0.361 4.681 4.320 0.000 0.000 0.252 179 K C 0.393 177.101 176.600 0.180 0.000 0.943 179 K CA -0.639 55.725 56.287 0.127 0.000 0.808 179 K CB 0.600 33.158 32.500 0.097 0.000 1.142 179 K HN -0.010 nan 8.250 nan 0.000 0.426 180 F N 2.153 122.123 119.950 0.033 0.000 2.113 180 F HA 0.031 4.558 4.527 0.000 0.000 0.297 180 F C 0.307 176.130 175.800 0.039 0.000 1.103 180 F CA 1.285 59.304 58.000 0.032 0.000 1.248 180 F CB 0.462 39.477 39.000 0.025 0.000 0.999 180 F HN 0.228 nan 8.300 nan 0.000 0.475 181 K N 1.686 122.198 120.400 0.186 0.000 2.156 181 K HA 0.264 4.584 4.320 0.000 0.000 0.271 181 K C -2.341 174.316 176.600 0.095 0.000 0.995 181 K CA -2.077 54.263 56.287 0.088 0.000 0.890 181 K CB 0.903 33.490 32.500 0.145 0.000 1.073 181 K HN -0.031 nan 8.250 nan 0.000 0.454 182 P HA 0.076 nan 4.420 nan 0.000 0.276 182 P C -0.947 176.479 177.300 0.211 0.000 1.244 182 P CA -0.484 62.693 63.100 0.128 0.000 0.801 182 P CB 0.548 32.285 31.700 0.062 0.000 1.006 183 F N 1.564 121.587 119.950 0.122 0.000 2.412 183 F HA 0.349 4.876 4.527 0.000 0.000 0.348 183 F C -0.315 175.604 175.800 0.198 0.000 1.102 183 F CA 0.275 58.360 58.000 0.142 0.000 1.196 183 F CB 0.570 39.653 39.000 0.138 0.000 1.144 183 F HN 0.134 nan 8.300 nan 0.000 0.541 184 T N 6.081 120.340 114.554 -0.491 0.000 2.792 184 T HA 0.522 4.872 4.350 0.000 0.000 0.280 184 T C -0.937 173.405 174.700 -0.597 0.000 0.990 184 T CA -0.568 61.282 62.100 -0.417 0.000 0.960 184 T CB 1.397 70.149 68.868 -0.192 0.000 0.939 184 T HN 0.374 nan 8.240 nan 0.000 0.439 185 V N 3.432 123.146 119.914 -0.333 0.000 2.370 185 V HA 0.392 4.512 4.120 0.000 0.000 0.283 185 V C 0.118 176.160 176.094 -0.087 0.000 1.023 185 V CA -0.700 61.486 62.300 -0.191 0.000 0.857 185 V CB 1.479 33.305 31.823 0.005 0.000 0.985 185 V HN 0.851 nan 8.190 nan 0.000 0.443 186 E N 4.749 124.907 120.200 -0.070 0.000 2.073 186 E HA 0.395 4.745 4.350 0.000 0.000 0.269 186 E C -0.854 175.736 176.600 -0.018 0.000 0.917 186 E CA -0.617 55.758 56.400 -0.042 0.000 0.757 186 E CB 0.868 30.543 29.700 -0.041 0.000 1.111 186 E HN 0.480 nan 8.360 nan 0.000 0.410 187 I N 4.823 125.387 120.570 -0.010 0.000 2.337 187 I HA 0.149 4.319 4.170 0.000 0.000 0.291 187 I C 0.279 176.395 176.117 -0.002 0.000 1.046 187 I CA -0.181 61.119 61.300 -0.000 0.000 1.324 187 I CB 0.637 38.639 38.000 0.004 0.000 1.409 187 I HN 0.291 nan 8.210 nan 0.000 0.494 188 V N 6.284 126.199 119.914 0.003 0.000 2.713 188 V HA 0.185 4.305 4.120 0.000 0.000 0.307 188 V C 0.153 176.249 176.094 0.003 0.000 1.052 188 V CA -0.624 61.679 62.300 0.005 0.000 0.967 188 V CB 2.329 34.160 31.823 0.013 0.000 1.019 188 V HN 0.810 nan 8.190 nan 0.000 0.459 189 D N 2.346 122.746 120.400 0.000 0.000 2.443 189 D HA 0.053 4.693 4.640 0.000 0.000 0.239 189 D C 1.131 177.421 176.300 -0.016 0.000 1.136 189 D CA 0.664 54.656 54.000 -0.013 0.000 0.879 189 D CB 1.303 42.094 40.800 -0.014 0.000 1.195 189 D HN 0.505 nan 8.370 nan 0.000 0.443 190 S N 1.693 117.362 115.700 -0.052 0.000 2.383 190 S HA -0.111 4.359 4.470 0.000 0.000 0.227 190 S C 1.808 176.347 174.600 -0.101 0.000 1.026 190 S CA 0.586 58.751 58.200 -0.058 0.000 0.981 190 S CB 0.050 63.181 63.200 -0.115 0.000 0.818 190 S HN 0.463 nan 8.310 nan 0.000 0.472 191 V N 1.440 121.222 119.914 -0.220 0.000 2.685 191 V HA 0.007 4.127 4.120 0.000 0.000 0.244 191 V C 2.477 178.633 176.094 0.103 0.000 1.054 191 V CA 0.811 62.999 62.300 -0.186 0.000 1.076 191 V CB -0.510 31.119 31.823 -0.324 0.000 0.725 191 V HN 0.367 nan 8.190 nan 0.000 0.467 192 E N 1.227 121.460 120.200 0.053 0.000 2.086 192 E HA -0.336 4.014 4.350 0.000 0.000 0.205 192 E C 2.192 178.852 176.600 0.100 0.000 1.027 192 E CA 2.192 58.635 56.400 0.072 0.000 0.830 192 E CB -0.140 29.581 29.700 0.035 0.000 0.751 192 E HN 0.531 nan 8.360 nan 0.000 0.456 193 A N -0.205 122.687 122.820 0.120 0.000 1.930 193 A HA -0.174 4.146 4.320 0.000 0.000 0.217 193 A C 2.113 179.793 177.584 0.160 0.000 1.175 193 A CA 1.396 53.500 52.037 0.112 0.000 0.627 193 A CB -0.849 18.213 19.000 0.104 0.000 0.815 193 A HN 0.521 nan 8.150 nan 0.000 0.443 194 Y N 0.461 120.830 120.300 0.116 0.000 2.163 194 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 194 Y C 2.640 178.640 175.900 0.168 0.000 1.136 194 Y CA 1.384 59.578 58.100 0.155 0.000 1.147 194 Y CB -0.357 38.249 38.460 0.244 0.000 0.987 194 Y HN 0.308 nan 8.280 nan 0.000 0.509 195 A N -0.380 122.550 122.820 0.184 0.000 1.883 195 A HA -0.208 4.112 4.320 0.000 0.000 0.217 195 A C 2.188 179.764 177.584 -0.013 0.000 1.186 195 A CA 2.364 54.467 52.037 0.109 0.000 0.624 195 A CB -1.425 17.685 19.000 0.183 0.000 0.822 195 A HN 0.522 nan 8.150 nan 0.000 0.444 196 T N -0.126 114.422 114.554 -0.011 0.000 2.720 196 T HA -0.239 4.111 4.350 0.000 0.000 0.268 196 T C 1.922 176.554 174.700 -0.113 0.000 1.037 196 T CA 1.826 63.886 62.100 -0.066 0.000 1.144 196 T CB -0.346 68.506 68.868 -0.027 0.000 0.864 196 T HN 0.577 nan 8.240 nan 0.000 0.444 197 M N 0.628 120.172 119.600 -0.094 0.000 2.086 197 M HA -0.044 4.436 4.480 0.000 0.000 0.261 197 M C 2.008 178.209 176.300 -0.165 0.000 1.067 197 M CA 1.678 56.912 55.300 -0.111 0.000 1.116 197 M CB -0.326 32.226 32.600 -0.079 0.000 1.348 197 M HN 0.198 nan 8.290 nan 0.000 0.407 198 L N -0.254 120.855 121.223 -0.190 0.000 2.131 198 L HA -0.202 4.138 4.340 0.000 0.000 0.210 198 L C 2.654 179.394 176.870 -0.217 0.000 1.092 198 L CA 1.302 56.111 54.840 -0.053 0.000 0.759 198 L CB -0.754 41.372 42.059 0.113 0.000 0.903 198 L HN 0.406 nan 8.230 nan 0.000 0.435 199 R N 0.442 120.613 120.500 -0.548 0.000 2.127 199 R HA -0.148 4.192 4.340 0.000 0.000 0.238 199 R C 1.989 177.998 176.300 -0.486 0.000 1.134 199 R CA 1.483 57.007 56.100 -0.960 0.000 0.975 199 R CB -0.016 29.902 30.300 -0.637 0.000 0.865 199 R HN 0.445 nan 8.270 nan 0.000 0.447 200 N N -0.187 118.344 118.700 -0.282 0.000 2.368 200 N HA -0.040 4.700 4.740 0.000 0.000 0.176 200 N C 1.755 177.168 175.510 -0.161 0.000 1.021 200 N CA 1.036 53.983 53.050 -0.171 0.000 0.888 200 N CB 0.088 38.510 38.487 -0.109 0.000 0.995 200 N HN 0.270 nan 8.380 nan 0.000 0.437 201 I N 0.056 120.482 120.570 -0.241 0.000 2.233 201 I HA -0.125 4.045 4.170 0.000 0.000 0.243 201 I C 0.308 176.127 176.117 -0.498 0.000 1.093 201 I CA 0.990 62.033 61.300 -0.429 0.000 1.380 201 I CB -0.063 37.488 38.000 -0.749 0.000 1.067 201 I HN -0.120 nan 8.210 nan 0.000 0.413 202 F N -0.046 119.884 119.950 -0.033 0.000 2.457 202 F HA 0.271 4.798 4.527 -0.000 0.000 0.330 202 F C 0.417 176.278 175.800 0.100 0.000 1.069 202 F CA -0.933 57.100 58.000 0.054 0.000 1.009 202 F CB 0.327 39.413 39.000 0.142 0.000 1.276 202 F HN -0.212 nan 8.300 nan 0.000 0.492 203 D N 0.756 121.371 120.400 0.358 0.000 2.456 203 D HA 0.147 4.787 4.640 0.000 0.000 0.219 203 D C 0.506 177.024 176.300 0.364 0.000 1.126 203 D CA -0.070 54.083 54.000 0.255 0.000 0.890 203 D CB 0.017 40.912 40.800 0.158 0.000 1.025 203 D HN 0.214 nan 8.370 nan 0.000 0.511 204 F N 2.183 122.165 119.950 0.054 0.000 2.451 204 F HA -0.058 4.469 4.527 0.000 0.000 0.299 204 F C 1.906 177.713 175.800 0.012 0.000 1.101 204 F CA 0.394 58.410 58.000 0.026 0.000 1.436 204 F CB -0.298 38.718 39.000 0.026 0.000 1.074 204 F HN 0.396 nan 8.300 nan 0.000 0.553 205 N N 0.155 118.968 118.700 0.188 0.000 2.207 205 N HA -0.051 4.690 4.740 0.000 0.000 0.182 205 N C 2.185 177.730 175.510 0.059 0.000 1.020 205 N CA 1.246 54.354 53.050 0.098 0.000 0.858 205 N CB -0.718 37.815 38.487 0.076 0.000 0.991 205 N HN 0.203 nan 8.380 nan 0.000 0.427 206 A N 1.839 124.697 122.820 0.063 0.000 1.908 206 A HA -0.064 4.256 4.320 0.000 0.000 0.218 206 A C 2.355 179.937 177.584 -0.004 0.000 1.181 206 A CA 1.007 53.062 52.037 0.031 0.000 0.627 206 A CB -0.761 18.263 19.000 0.041 0.000 0.818 206 A HN 0.188 nan 8.150 nan 0.000 0.445 207 L N -0.956 120.257 121.223 -0.017 0.000 2.093 207 L HA -0.163 4.177 4.340 0.000 0.000 0.208 207 L C 2.532 179.339 176.870 -0.106 0.000 1.085 207 L CA 1.465 56.244 54.840 -0.102 0.000 0.755 207 L CB -0.511 41.427 42.059 -0.202 0.000 0.904 207 L HN 0.374 nan 8.230 nan 0.000 0.435 208 K N 0.089 120.445 120.400 -0.074 0.000 2.063 208 K HA -0.238 4.082 4.320 0.000 0.000 0.208 208 K C 2.022 178.599 176.600 -0.039 0.000 1.048 208 K CA 1.479 57.731 56.287 -0.058 0.000 0.928 208 K CB -0.052 32.437 32.500 -0.018 0.000 0.713 208 K HN 0.130 nan 8.250 nan 0.000 0.442 209 E N 1.255 121.440 120.200 -0.024 0.000 2.051 209 E HA -0.162 4.188 4.350 0.000 0.000 0.192 209 E C 1.833 178.416 176.600 -0.028 0.000 0.991 209 E CA 0.820 57.210 56.400 -0.017 0.000 0.799 209 E CB -0.147 29.549 29.700 -0.007 0.000 0.748 209 E HN 0.111 nan 8.360 nan 0.000 0.449 210 L N 0.278 121.476 121.223 -0.042 0.000 2.017 210 L HA -0.147 4.193 4.340 0.000 0.000 0.208 210 L C 2.013 178.850 176.870 -0.055 0.000 1.073 210 L CA 1.724 56.532 54.840 -0.052 0.000 0.745 210 L CB -0.519 41.495 42.059 -0.075 0.000 0.894 210 L HN 0.299 nan 8.230 nan 0.000 0.432 211 L N -0.581 120.602 121.223 -0.067 0.000 2.209 211 L HA -0.060 4.280 4.340 0.000 0.000 0.207 211 L C 2.248 179.098 176.870 -0.034 0.000 1.094 211 L CA 1.143 55.949 54.840 -0.057 0.000 0.790 211 L CB -0.219 41.791 42.059 -0.082 0.000 0.932 211 L HN 0.373 nan 8.230 nan 0.000 0.447 212 S N -1.502 114.180 115.700 -0.031 0.000 2.578 212 S HA 0.209 4.679 4.470 0.000 0.000 0.228 212 S C 1.104 175.698 174.600 -0.011 0.000 1.022 212 S CA 0.020 58.210 58.200 -0.018 0.000 0.967 212 S CB 0.142 63.331 63.200 -0.018 0.000 0.914 212 S HN 0.221 nan 8.310 nan 0.000 0.515 213 G N 3.132 111.925 108.800 -0.012 0.000 2.527 213 G HA2 0.339 4.299 3.960 0.000 0.000 0.279 213 G HA3 0.339 4.299 3.960 0.000 0.000 0.279 213 G C -0.830 174.068 174.900 -0.004 0.000 1.374 213 G CA -0.457 44.639 45.100 -0.007 0.000 1.053 213 G HN 0.270 nan 8.290 nan 0.000 0.539 214 P HA -0.079 nan 4.420 nan 0.000 0.212 214 P C 0.308 177.607 177.300 -0.002 0.000 1.180 214 P CA 1.289 64.388 63.100 -0.002 0.000 0.906 214 P CB -0.110 31.589 31.700 -0.001 0.000 0.782 215 N N 0.466 119.164 118.700 -0.003 0.000 3.025 215 N HA 0.132 4.872 4.740 0.000 0.000 0.315 215 N C 0.190 175.697 175.510 -0.005 0.000 1.511 215 N CA -0.562 52.486 53.050 -0.004 0.000 1.097 215 N CB -0.553 37.932 38.487 -0.004 0.000 1.395 215 N HN 0.274 nan 8.380 nan 0.000 0.511 216 R N -0.837 119.660 120.500 -0.004 0.000 2.784 216 R HA 0.243 4.583 4.340 0.000 0.000 0.266 216 R C -0.246 176.053 176.300 -0.002 0.000 1.044 216 R CA -0.760 55.336 56.100 -0.007 0.000 1.151 216 R CB 0.399 30.695 30.300 -0.006 0.000 1.037 216 R HN 0.161 nan 8.270 nan 0.000 0.478 217 L N 1.776 122.994 121.223 -0.009 0.000 2.410 217 L HA 0.115 4.455 4.340 0.000 0.000 0.273 217 L C -0.388 176.499 176.870 0.029 0.000 1.152 217 L CA 0.506 55.347 54.840 0.002 0.000 0.855 217 L CB 0.637 42.681 42.059 -0.024 0.000 1.129 217 L HN 0.573 nan 8.230 nan 0.000 0.463 218 K N 7.421 127.859 120.400 0.064 0.000 2.268 218 K HA 0.394 4.714 4.320 0.000 0.000 0.276 218 K C -0.538 176.153 176.600 0.151 0.000 1.080 218 K CA -0.229 56.128 56.287 0.116 0.000 0.910 218 K CB 0.512 33.100 32.500 0.148 0.000 1.163 218 K HN 0.598 nan 8.250 nan 0.000 0.465 219 I N -0.983 119.642 120.570 0.091 0.000 2.707 219 I HA 0.629 4.799 4.170 0.000 0.000 0.309 219 I C -0.545 175.512 176.117 -0.100 0.000 1.001 219 I CA -1.093 60.254 61.300 0.079 0.000 1.129 219 I CB 1.611 39.703 38.000 0.152 0.000 1.308 219 I HN 0.261 nan 8.210 nan 0.000 0.466 220 R N 5.183 125.592 120.500 -0.151 0.000 2.473 220 R HA 0.572 4.912 4.340 0.000 0.000 0.303 220 R C -1.644 174.569 176.300 -0.146 0.000 1.002 220 R CA -0.632 55.315 56.100 -0.255 0.000 0.884 220 R CB 1.007 31.038 30.300 -0.447 0.000 1.173 220 R HN 0.646 nan 8.270 nan 0.000 0.464 221 I N 3.143 123.668 120.570 -0.076 0.000 2.354 221 I HA 0.267 4.438 4.170 0.000 0.000 0.286 221 I C -0.385 175.714 176.117 -0.030 0.000 1.007 221 I CA -0.755 60.527 61.300 -0.029 0.000 1.167 221 I CB 1.509 39.575 38.000 0.109 0.000 1.320 221 I HN 0.502 nan 8.210 nan 0.000 0.458 222 D N 5.489 125.826 120.400 -0.104 0.000 2.359 222 D HA 0.417 5.057 4.640 0.000 0.000 0.230 222 D C 0.687 176.980 176.300 -0.010 0.000 1.118 222 D CA -0.214 53.734 54.000 -0.085 0.000 0.844 222 D CB 1.926 42.643 40.800 -0.138 0.000 1.059 222 D HN 0.625 nan 8.370 nan 0.000 0.493 223 A N 4.275 127.143 122.820 0.079 0.000 2.251 223 A HA 0.079 4.399 4.320 0.000 0.000 0.209 223 A C 1.361 179.009 177.584 0.107 0.000 1.187 223 A CA 0.005 52.165 52.037 0.206 0.000 0.823 223 A CB -0.579 18.536 19.000 0.191 0.000 0.846 223 A HN 0.820 nan 8.150 nan 0.000 0.486 224 M N -1.493 118.082 119.600 -0.041 0.000 2.333 224 M HA -0.318 4.162 4.480 0.000 0.000 0.199 224 M C 0.272 176.611 176.300 0.065 0.000 0.376 224 M CA 1.249 56.508 55.300 -0.068 0.000 0.440 224 M CB -2.491 30.127 32.600 0.030 0.000 1.506 224 M HN 0.809 nan 8.290 nan 0.000 0.889 225 H N -3.898 115.300 119.070 0.212 0.000 3.047 225 H HA -0.100 4.456 4.556 0.000 0.000 0.263 225 H C 1.068 176.590 175.328 0.324 0.000 1.168 225 H CA 0.942 57.128 56.048 0.230 0.000 1.152 225 H CB -1.750 28.151 29.762 0.231 0.000 1.278 225 H HN 0.809 nan 8.280 nan 0.000 0.339 226 G N -0.721 108.332 108.800 0.421 0.000 2.583 226 G HA2 0.350 4.310 3.960 0.000 0.000 0.280 226 G HA3 0.350 4.310 3.960 0.000 0.000 0.280 226 G C 0.963 176.036 174.900 0.289 0.000 1.376 226 G CA -0.108 45.287 45.100 0.493 0.000 1.043 226 G HN 0.155 nan 8.290 nan 0.000 0.538 227 V N -0.518 119.544 119.914 0.247 0.000 2.568 227 V HA -0.139 3.981 4.120 0.000 0.000 0.253 227 V C 2.776 178.966 176.094 0.160 0.000 1.072 227 V CA 1.688 64.088 62.300 0.166 0.000 1.084 227 V CB -0.241 31.645 31.823 0.105 0.000 0.676 227 V HN 0.343 nan 8.190 nan 0.000 0.469 228 V N 0.557 120.518 119.914 0.077 0.000 3.141 228 V HA -0.025 4.095 4.120 0.000 0.000 0.265 228 V C 2.519 178.728 176.094 0.191 0.000 1.126 228 V CA 1.243 63.563 62.300 0.033 0.000 1.141 228 V CB -1.042 30.630 31.823 -0.252 0.000 0.743 228 V HN 0.635 nan 8.190 nan 0.000 0.492 229 G N 1.964 110.872 108.800 0.181 0.000 2.553 229 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 229 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 229 G C 0.155 175.128 174.900 0.122 0.000 1.195 229 G CA 1.372 46.561 45.100 0.148 0.000 0.779 229 G HN 0.570 nan 8.290 nan 0.000 0.577 230 P HA -0.094 nan 4.420 nan 0.000 0.220 230 P C 0.992 178.232 177.300 -0.100 0.000 1.148 230 P CA 1.036 64.114 63.100 -0.037 0.000 0.803 230 P CB -0.154 31.472 31.700 -0.123 0.000 0.782 231 Y N -0.195 120.112 120.300 0.011 0.000 2.263 231 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 231 Y C 2.655 178.582 175.900 0.046 0.000 1.130 231 Y CA 0.803 58.925 58.100 0.036 0.000 1.179 231 Y CB -1.445 37.004 38.460 -0.018 0.000 0.998 231 Y HN -0.265 nan 8.280 nan 0.000 0.532 232 V N 0.275 120.297 119.914 0.180 0.000 2.358 232 V HA -0.271 3.849 4.120 0.000 0.000 0.246 232 V C 2.134 178.276 176.094 0.080 0.000 1.047 232 V CA 1.812 64.189 62.300 0.128 0.000 1.035 232 V CB -0.452 31.460 31.823 0.149 0.000 0.658 232 V HN 0.364 nan 8.190 nan 0.000 0.452 233 K N 0.035 120.472 120.400 0.061 0.000 2.025 233 K HA -0.135 4.185 4.320 0.000 0.000 0.207 233 K C 2.266 178.878 176.600 0.020 0.000 1.049 233 K CA 1.286 57.593 56.287 0.033 0.000 0.933 233 K CB -0.206 32.308 32.500 0.023 0.000 0.714 233 K HN 0.390 nan 8.250 nan 0.000 0.438 234 K N 0.514 120.921 120.400 0.011 0.000 2.103 234 K HA -0.014 4.307 4.320 0.000 0.000 0.204 234 K C 2.166 178.790 176.600 0.041 0.000 1.052 234 K CA 1.013 57.307 56.287 0.012 0.000 0.945 234 K CB 0.029 32.517 32.500 -0.021 0.000 0.722 234 K HN 0.109 nan 8.250 nan 0.000 0.443 235 I N 0.620 121.230 120.570 0.067 0.000 2.385 235 I HA -0.185 3.985 4.170 0.000 0.000 0.244 235 I C 2.159 178.248 176.117 -0.048 0.000 1.089 235 I CA 0.827 62.161 61.300 0.057 0.000 1.410 235 I CB -0.164 37.914 38.000 0.131 0.000 1.117 235 I HN 0.029 nan 8.210 nan 0.000 0.429 236 L N -0.012 121.194 121.223 -0.030 0.000 2.044 236 L HA -0.147 4.193 4.340 0.000 0.000 0.205 236 L C 2.643 179.485 176.870 -0.046 0.000 1.075 236 L CA 1.115 55.916 54.840 -0.063 0.000 0.747 236 L CB -0.610 41.440 42.059 -0.014 0.000 0.903 236 L HN 0.392 nan 8.230 nan 0.000 0.435 237 C N -0.190 119.103 119.300 -0.012 0.000 2.675 237 C HA -0.063 4.397 4.460 0.000 0.000 0.285 237 C C 2.634 177.618 174.990 -0.009 0.000 1.282 237 C CA 0.182 59.195 59.018 -0.008 0.000 1.708 237 C CB -0.553 27.190 27.740 0.006 0.000 2.134 237 C HN 0.462 nan 8.230 nan 0.000 0.494 238 E N 0.911 121.111 120.200 0.000 0.000 1.997 238 E HA -0.265 4.085 4.350 0.000 0.000 0.201 238 E C 2.127 178.731 176.600 0.006 0.000 1.011 238 E CA 1.565 57.969 56.400 0.006 0.000 0.847 238 E CB -0.351 29.357 29.700 0.012 0.000 0.787 238 E HN 0.617 nan 8.360 nan 0.000 0.472 239 E N 0.565 120.775 120.200 0.015 0.000 2.058 239 E HA -0.184 4.166 4.350 0.000 0.000 0.194 239 E C 1.976 178.564 176.600 -0.021 0.000 0.997 239 E CA 0.970 57.388 56.400 0.029 0.000 0.801 239 E CB -0.006 29.748 29.700 0.090 0.000 0.746 239 E HN 0.171 nan 8.360 nan 0.000 0.450 240 L N -0.805 120.358 121.223 -0.101 0.000 2.591 240 L HA 0.187 4.527 4.340 0.000 0.000 0.228 240 L C 1.515 178.332 176.870 -0.088 0.000 1.133 240 L CA 0.418 55.167 54.840 -0.151 0.000 0.880 240 L CB 0.212 42.097 42.059 -0.289 0.000 1.033 240 L HN 0.510 nan 8.230 nan 0.000 0.450 241 G N 0.116 108.885 108.800 -0.051 0.000 2.179 241 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 241 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 241 G C 0.500 175.383 174.900 -0.028 0.000 0.977 241 G CA 0.068 45.149 45.100 -0.031 0.000 0.641 241 G HN 0.509 nan 8.290 nan 0.000 0.533 242 A N 0.818 123.616 122.820 -0.036 0.000 2.498 242 A HA 0.575 4.895 4.320 0.000 0.000 0.239 242 A C -1.218 176.361 177.584 -0.008 0.000 1.068 242 A CA -0.235 51.789 52.037 -0.023 0.000 0.766 242 A CB 0.049 19.034 19.000 -0.025 0.000 1.003 242 A HN 0.222 nan 8.150 nan 0.000 0.497 243 P HA 0.101 nan 4.420 nan 0.000 0.265 243 P C 0.869 178.173 177.300 0.007 0.000 1.187 243 P CA 0.795 63.899 63.100 0.006 0.000 0.766 243 P CB 0.679 32.388 31.700 0.014 0.000 0.820 244 A N 4.208 127.033 122.820 0.009 0.000 2.032 244 A HA -0.243 4.077 4.320 0.000 0.000 0.221 244 A C 1.727 179.317 177.584 0.011 0.000 1.165 244 A CA 1.899 53.943 52.037 0.011 0.000 0.645 244 A CB -1.176 17.831 19.000 0.013 0.000 0.807 244 A HN 0.718 nan 8.150 nan 0.000 0.453 245 N N 0.000 118.707 118.700 0.011 0.000 2.520 245 N HA -0.059 4.681 4.740 0.000 0.000 0.185 245 N C 1.251 176.751 175.510 -0.016 0.000 1.068 245 N CA 1.360 54.414 53.050 0.007 0.000 0.911 245 N CB -0.681 37.819 38.487 0.021 0.000 0.961 245 N HN 0.321 nan 8.380 nan 0.000 0.446 246 S N 0.294 115.984 115.700 -0.016 0.000 2.406 246 S HA 0.108 4.578 4.470 0.000 0.000 0.228 246 S C 1.066 175.651 174.600 -0.024 0.000 1.020 246 S CA 0.586 58.765 58.200 -0.036 0.000 0.965 246 S CB -0.186 63.007 63.200 -0.012 0.000 0.798 246 S HN 0.654 nan 8.310 nan 0.000 0.488 247 A N 2.545 125.366 122.820 0.001 0.000 2.527 247 A HA 0.510 4.830 4.320 0.000 0.000 0.313 247 A C -0.040 177.550 177.584 0.010 0.000 1.410 247 A CA -0.471 51.579 52.037 0.021 0.000 1.060 247 A CB -0.154 18.868 19.000 0.038 0.000 1.137 247 A HN 0.151 nan 8.150 nan 0.000 0.542 248 V N 3.082 122.991 119.914 -0.009 0.000 2.509 248 V HA 0.250 4.370 4.120 0.000 0.000 0.284 248 V C 0.546 176.619 176.094 -0.036 0.000 1.047 248 V CA -0.980 61.304 62.300 -0.027 0.000 0.952 248 V CB 0.717 32.504 31.823 -0.061 0.000 0.988 248 V HN 0.921 nan 8.190 nan 0.000 0.469 249 N N 1.454 120.128 118.700 -0.045 0.000 2.727 249 N HA -0.196 4.544 4.740 0.000 0.000 0.249 249 N C 0.403 175.904 175.510 -0.015 0.000 1.048 249 N CA 1.008 53.990 53.050 -0.114 0.000 0.714 249 N CB -1.159 37.037 38.487 -0.485 0.000 0.959 249 N HN 0.859 nan 8.380 nan 0.000 0.544 250 C N 0.592 119.924 119.300 0.052 0.000 2.319 250 C HA 0.269 4.729 4.460 0.000 0.000 0.350 250 C C 0.963 176.012 174.990 0.098 0.000 1.326 250 C CA -0.300 58.769 59.018 0.083 0.000 1.737 250 C CB -0.937 26.848 27.740 0.075 0.000 1.988 250 C HN 0.161 nan 8.230 nan 0.000 0.582 251 V N 2.268 122.259 119.914 0.128 0.000 2.409 251 V HA 0.282 4.402 4.120 0.000 0.000 0.290 251 V C -2.393 173.785 176.094 0.140 0.000 1.017 251 V CA -1.534 60.834 62.300 0.114 0.000 0.841 251 V CB 1.587 33.470 31.823 0.101 0.000 1.003 251 V HN 0.167 nan 8.190 nan 0.000 0.426 252 P HA 0.119 nan 4.420 nan 0.000 0.261 252 P C -0.788 176.530 177.300 0.029 0.000 1.183 252 P CA 0.493 63.649 63.100 0.093 0.000 0.761 252 P CB 0.339 32.081 31.700 0.069 0.000 0.785 253 L N 3.123 124.329 121.223 -0.028 0.000 2.346 253 L HA 0.278 4.618 4.340 0.000 0.000 0.276 253 L C 1.531 178.221 176.870 -0.299 0.000 1.006 253 L CA -0.671 54.102 54.840 -0.111 0.000 0.817 253 L CB 1.752 43.755 42.059 -0.093 0.000 1.272 253 L HN 0.364 nan 8.230 nan 0.000 0.421 254 E N 1.360 121.445 120.200 -0.192 0.000 2.333 254 E HA -0.212 4.138 4.350 0.000 0.000 0.200 254 E C 0.135 176.592 176.600 -0.238 0.000 1.010 254 E CA 1.401 57.699 56.400 -0.171 0.000 0.841 254 E CB 0.129 29.862 29.700 0.054 0.000 0.757 254 E HN 0.678 nan 8.360 nan 0.000 0.508 255 D N -1.471 118.768 120.400 -0.268 0.000 2.540 255 D HA -0.036 4.604 4.640 0.000 0.000 0.229 255 D C -0.026 176.299 176.300 0.042 0.000 1.250 255 D CA -0.606 53.328 54.000 -0.111 0.000 0.817 255 D CB -0.717 40.039 40.800 -0.074 0.000 1.060 255 D HN 0.049 nan 8.370 nan 0.000 0.508 256 F N 1.327 121.323 119.950 0.078 0.000 3.100 256 F HA -0.125 4.402 4.527 0.000 0.000 0.283 256 F C 1.491 177.358 175.800 0.112 0.000 0.900 256 F CA 0.662 58.754 58.000 0.153 0.000 1.010 256 F CB -1.911 37.191 39.000 0.169 0.000 1.029 256 F HN 0.328 nan 8.300 nan 0.000 0.637 257 G N -0.624 108.153 108.800 -0.039 0.000 2.273 257 G HA2 0.161 4.121 3.960 0.000 0.000 0.280 257 G HA3 0.161 4.121 3.960 0.000 0.000 0.280 257 G C 1.155 175.956 174.900 -0.166 0.000 1.047 257 G CA 0.850 45.818 45.100 -0.220 0.000 0.869 257 G HN 2.227 nan 8.290 nan 0.000 0.502 258 G N -2.019 106.679 108.800 -0.170 0.000 2.179 258 G HA2 -0.142 3.818 3.960 0.000 0.000 0.257 258 G HA3 -0.142 3.818 3.960 0.000 0.000 0.257 258 G C 0.124 174.671 174.900 -0.587 0.000 1.010 258 G CA 1.308 46.216 45.100 -0.320 0.000 0.736 258 G HN 1.560 nan 8.290 nan 0.000 0.513 259 H N -1.730 117.471 119.070 0.218 0.000 2.907 259 H HA 0.630 5.186 4.556 0.000 0.000 0.361 259 H C -0.114 175.401 175.328 0.312 0.000 1.194 259 H CA -0.854 55.344 56.048 0.249 0.000 1.152 259 H CB 1.046 30.952 29.762 0.240 0.000 1.867 259 H HN 0.368 nan 8.280 nan 0.000 0.561 260 H N 2.179 121.370 119.070 0.201 0.000 2.604 260 H HA 0.130 4.686 4.556 0.000 0.000 0.306 260 H C -2.076 173.169 175.328 -0.137 0.000 1.075 260 H CA -2.070 53.928 56.048 -0.083 0.000 1.357 260 H CB 1.089 30.608 29.762 -0.404 0.000 1.426 260 H HN 0.338 nan 8.280 nan 0.000 0.470 261 P HA 0.029 nan 4.420 nan 0.000 0.237 261 P C -0.826 176.386 177.300 -0.147 0.000 1.788 261 P CA 0.017 63.018 63.100 -0.166 0.000 1.061 261 P CB 0.019 31.463 31.700 -0.427 0.000 1.967 262 D N 3.400 123.714 120.400 -0.143 0.000 2.505 262 D HA 0.248 4.888 4.640 0.000 0.000 0.250 262 D C -2.518 173.662 176.300 -0.199 0.000 1.164 262 D CA -2.580 51.299 54.000 -0.201 0.000 0.870 262 D CB 2.058 42.629 40.800 -0.381 0.000 1.160 262 D HN 0.132 nan 8.370 nan 0.000 0.549 263 P HA 0.206 nan 4.420 nan 0.000 0.277 263 P C -1.155 175.677 177.300 -0.779 0.000 1.354 263 P CA -0.359 62.502 63.100 -0.398 0.000 0.891 263 P CB 0.105 31.607 31.700 -0.331 0.000 1.058 264 N N 1.918 120.346 118.700 -0.452 0.000 2.859 264 N HA 0.119 4.859 4.740 0.000 0.000 0.250 264 N C 0.720 176.123 175.510 -0.178 0.000 1.341 264 N CA -0.981 51.828 53.050 -0.401 0.000 0.881 264 N CB 0.124 38.462 38.487 -0.249 0.000 1.516 264 N HN -0.070 nan 8.380 nan 0.000 0.503 265 L N -0.976 120.137 121.223 -0.183 0.000 2.270 265 L HA -0.210 4.130 4.340 0.000 0.000 0.217 265 L C 1.917 178.684 176.870 -0.173 0.000 1.107 265 L CA 2.093 56.813 54.840 -0.200 0.000 0.772 265 L CB -0.985 40.891 42.059 -0.304 0.000 0.902 265 L HN 0.933 nan 8.230 nan 0.000 0.439 266 T N -5.320 109.124 114.554 -0.182 0.000 3.033 266 T HA -0.050 4.300 4.350 0.000 0.000 0.248 266 T C 1.736 176.270 174.700 -0.277 0.000 1.040 266 T CA 0.158 62.109 62.100 -0.248 0.000 1.133 266 T CB -0.405 68.261 68.868 -0.336 0.000 0.895 266 T HN 0.123 nan 8.240 nan 0.000 0.465 267 Y N 2.254 122.474 120.300 -0.133 0.000 2.314 267 Y HA 0.455 5.005 4.550 0.000 0.000 0.293 267 Y C 2.546 178.372 175.900 -0.125 0.000 1.129 267 Y CA 0.518 58.550 58.100 -0.114 0.000 1.201 267 Y CB -0.253 38.153 38.460 -0.090 0.000 0.999 267 Y HN 0.391 nan 8.280 nan 0.000 0.541 268 A N -0.482 122.334 122.820 -0.007 0.000 2.640 268 A HA 0.561 4.881 4.320 0.000 0.000 0.282 268 A C 1.912 179.438 177.584 -0.096 0.000 1.357 268 A CA 0.492 52.486 52.037 -0.071 0.000 0.946 268 A CB -0.969 17.965 19.000 -0.110 0.000 1.065 268 A HN 0.300 nan 8.150 nan 0.000 0.541 269 A N 0.129 122.887 122.820 -0.104 0.000 1.940 269 A HA -0.194 4.126 4.320 0.000 0.000 0.219 269 A C 1.772 179.304 177.584 -0.087 0.000 1.176 269 A CA 1.765 53.738 52.037 -0.106 0.000 0.631 269 A CB -0.336 18.593 19.000 -0.119 0.000 0.814 269 A HN 0.544 nan 8.150 nan 0.000 0.446 270 D N -0.360 119.987 120.400 -0.089 0.000 2.117 270 D HA -0.136 4.505 4.640 0.000 0.000 0.197 270 D C 1.910 178.172 176.300 -0.064 0.000 0.987 270 D CA 1.118 55.075 54.000 -0.072 0.000 0.829 270 D CB -0.129 40.624 40.800 -0.078 0.000 0.961 270 D HN 0.443 nan 8.370 nan 0.000 0.460 271 L N 0.875 122.049 121.223 -0.082 0.000 2.027 271 L HA -0.149 4.191 4.340 0.000 0.000 0.206 271 L C 2.505 179.334 176.870 -0.068 0.000 1.074 271 L CA 0.855 55.641 54.840 -0.089 0.000 0.745 271 L CB -0.243 41.741 42.059 -0.125 0.000 0.898 271 L HN -0.103 nan 8.230 nan 0.000 0.433 272 V N 1.153 121.025 119.914 -0.069 0.000 2.282 272 V HA -0.338 3.782 4.120 0.000 0.000 0.249 272 V C 2.533 178.613 176.094 -0.022 0.000 1.057 272 V CA 2.379 64.650 62.300 -0.049 0.000 1.032 272 V CB -0.905 30.878 31.823 -0.067 0.000 0.645 272 V HN 0.677 nan 8.190 nan 0.000 0.447 273 E N -0.158 120.026 120.200 -0.026 0.000 2.152 273 E HA -0.179 4.171 4.350 0.000 0.000 0.192 273 E C 1.983 178.592 176.600 0.014 0.000 0.983 273 E CA 1.622 58.018 56.400 -0.007 0.000 0.818 273 E CB -0.638 29.052 29.700 -0.016 0.000 0.758 273 E HN 0.533 nan 8.360 nan 0.000 0.467 274 T N 0.977 115.539 114.554 0.013 0.000 2.833 274 T HA -0.063 4.287 4.350 0.000 0.000 0.269 274 T C 1.725 176.483 174.700 0.096 0.000 1.054 274 T CA 1.242 63.373 62.100 0.052 0.000 1.135 274 T CB -0.029 68.860 68.868 0.035 0.000 0.869 274 T HN 0.158 nan 8.240 nan 0.000 0.466 275 M N 0.645 120.282 119.600 0.061 0.000 2.288 275 M HA 0.135 4.615 4.480 0.000 0.000 0.266 275 M C 2.153 178.492 176.300 0.066 0.000 1.072 275 M CA 1.112 56.455 55.300 0.072 0.000 1.132 275 M CB -0.871 31.744 32.600 0.024 0.000 1.386 275 M HN 0.032 nan 8.290 nan 0.000 0.432 276 K N 1.167 121.608 120.400 0.067 0.000 2.113 276 K HA -0.129 4.191 4.320 0.000 0.000 0.208 276 K C 1.974 178.646 176.600 0.121 0.000 1.047 276 K CA 1.834 58.178 56.287 0.094 0.000 0.928 276 K CB -0.490 32.043 32.500 0.056 0.000 0.716 276 K HN 0.459 nan 8.250 nan 0.000 0.446 277 S N -1.304 114.437 115.700 0.068 0.000 2.465 277 S HA -0.062 4.408 4.470 0.000 0.000 0.241 277 S C 1.645 176.272 174.600 0.045 0.000 1.000 277 S CA 1.059 59.287 58.200 0.048 0.000 0.964 277 S CB -0.525 62.675 63.200 0.001 0.000 0.763 277 S HN 0.493 nan 8.310 nan 0.000 0.512 278 G N 1.040 109.832 108.800 -0.012 0.000 2.179 278 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 278 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 278 G C 0.655 175.381 174.900 -0.290 0.000 0.977 278 G CA 0.497 45.427 45.100 -0.284 0.000 0.641 278 G HN 0.545 nan 8.290 nan 0.000 0.533 279 E N 0.393 120.424 120.200 -0.282 0.000 2.285 279 E HA -0.025 4.325 4.350 0.000 0.000 0.194 279 E C 0.585 176.892 176.600 -0.489 0.000 0.997 279 E CA 0.643 56.809 56.400 -0.390 0.000 0.845 279 E CB 0.064 29.491 29.700 -0.455 0.000 0.782 279 E HN 0.795 nan 8.360 nan 0.000 0.491 280 H N -0.448 118.581 119.070 -0.068 0.000 2.533 280 H HA 0.193 4.749 4.556 0.000 0.000 0.343 280 H C 0.307 175.609 175.328 -0.045 0.000 1.160 280 H CA -0.565 55.458 56.048 -0.041 0.000 1.218 280 H CB 1.475 31.220 29.762 -0.029 0.000 1.566 280 H HN -0.052 nan 8.280 nan 0.000 0.522 281 D N 1.002 121.479 120.400 0.127 0.000 2.327 281 D HA -0.020 4.620 4.640 0.000 0.000 0.205 281 D C -0.340 176.065 176.300 0.176 0.000 0.989 281 D CA 0.911 54.967 54.000 0.093 0.000 0.873 281 D CB 0.806 41.655 40.800 0.081 0.000 0.955 281 D HN 0.195 nan 8.370 nan 0.000 0.515 282 F N 0.600 120.544 119.950 -0.009 0.000 2.581 282 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 282 F C -0.687 175.070 175.800 -0.071 0.000 1.113 282 F CA -0.599 57.369 58.000 -0.054 0.000 0.935 282 F CB 2.281 41.246 39.000 -0.057 0.000 1.232 282 F HN -0.177 nan 8.300 nan 0.000 0.445 283 G N 2.496 110.853 108.800 -0.739 0.000 2.563 283 G HA2 0.873 4.834 3.960 0.000 0.000 0.302 283 G HA3 0.873 4.834 3.960 0.000 0.000 0.302 283 G C -2.138 172.276 174.900 -0.809 0.000 1.301 283 G CA -0.526 44.235 45.100 -0.565 0.000 0.965 283 G HN 1.224 nan 8.290 nan 0.000 0.480 284 A N -0.687 121.819 122.820 -0.522 0.000 2.605 284 A HA 0.972 5.293 4.320 0.000 0.000 0.294 284 A C -0.680 176.575 177.584 -0.548 0.000 1.062 284 A CA 0.080 51.796 52.037 -0.536 0.000 0.682 284 A CB 1.241 19.935 19.000 -0.511 0.000 1.278 284 A HN 2.349 nan 8.150 nan 0.000 0.410 285 A N 0.439 122.884 122.820 -0.625 0.000 2.469 285 A HA 0.979 5.299 4.320 0.000 0.000 0.299 285 A C -1.223 175.898 177.584 -0.772 0.000 1.098 285 A CA -0.506 51.173 52.037 -0.596 0.000 0.737 285 A CB 0.878 19.695 19.000 -0.305 0.000 1.312 285 A HN 1.127 nan 8.150 nan 0.000 0.414 286 F N 0.540 120.475 119.950 -0.025 0.000 2.603 286 F HA 0.443 4.970 4.527 0.000 0.000 0.317 286 F C 0.437 176.215 175.800 -0.037 0.000 1.066 286 F CA -0.719 57.276 58.000 -0.009 0.000 0.941 286 F CB 1.671 40.677 39.000 0.010 0.000 1.291 286 F HN 0.743 nan 8.300 nan 0.000 0.472 287 D N 0.507 121.002 120.400 0.158 0.000 2.398 287 D HA 0.154 4.794 4.640 0.000 0.000 0.264 287 D C 1.387 177.692 176.300 0.008 0.000 1.263 287 D CA -0.072 53.949 54.000 0.034 0.000 1.037 287 D CB 0.070 40.885 40.800 0.025 0.000 1.101 287 D HN 0.608 nan 8.370 nan 0.000 0.551 288 G N -0.323 108.403 108.800 -0.124 0.000 2.469 288 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 288 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 288 G C 0.935 175.829 174.900 -0.011 0.000 1.150 288 G CA 1.418 46.401 45.100 -0.195 0.000 0.763 288 G HN 0.757 nan 8.290 nan 0.000 0.561 289 D N -1.039 119.340 120.400 -0.035 0.000 2.395 289 D HA 0.239 4.879 4.640 0.000 0.000 0.213 289 D C 1.586 177.828 176.300 -0.096 0.000 1.110 289 D CA 0.689 54.664 54.000 -0.041 0.000 0.835 289 D CB -0.218 40.550 40.800 -0.054 0.000 0.965 289 D HN 0.561 nan 8.370 nan 0.000 0.505 290 G N 2.229 110.988 108.800 -0.068 0.000 2.176 290 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 290 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 290 G C 0.657 175.515 174.900 -0.071 0.000 0.979 290 G CA 0.538 45.559 45.100 -0.131 0.000 0.641 290 G HN 0.525 nan 8.290 nan 0.000 0.530 291 D N -0.105 120.278 120.400 -0.028 0.000 2.340 291 D HA 0.122 4.763 4.640 0.000 0.000 0.220 291 D C 1.064 177.435 176.300 0.118 0.000 1.039 291 D CA 0.260 54.265 54.000 0.009 0.000 0.866 291 D CB 0.149 40.913 40.800 -0.060 0.000 0.913 291 D HN 0.553 nan 8.370 nan 0.000 0.523 292 R N 0.203 120.802 120.500 0.165 0.000 2.854 292 R HA 0.503 4.843 4.340 0.000 0.000 0.271 292 R C -0.309 176.176 176.300 0.308 0.000 0.996 292 R CA -0.818 55.422 56.100 0.232 0.000 0.961 292 R CB 1.610 32.026 30.300 0.192 0.000 1.182 292 R HN 0.148 nan 8.270 nan 0.000 0.479 293 N N 1.628 120.513 118.700 0.309 0.000 2.591 293 N HA 0.239 4.979 4.740 0.000 0.000 0.263 293 N C -1.480 174.165 175.510 0.226 0.000 1.308 293 N CA -0.790 52.394 53.050 0.222 0.000 0.837 293 N CB 2.290 40.953 38.487 0.292 0.000 1.548 293 N HN 0.458 nan 8.380 nan 0.000 0.493 294 M N 1.808 121.426 119.600 0.031 0.000 2.253 294 M HA 0.467 4.947 4.480 0.000 0.000 0.314 294 M C -1.671 174.569 176.300 -0.101 0.000 1.019 294 M CA -0.774 54.609 55.300 0.140 0.000 0.932 294 M CB 1.080 33.705 32.600 0.041 0.000 1.606 294 M HN 0.471 nan 8.290 nan 0.000 0.430 295 I N 6.368 126.847 120.570 -0.153 0.000 2.354 295 I HA 0.447 4.617 4.170 0.000 0.000 0.292 295 I C -0.730 175.142 176.117 -0.408 0.000 0.989 295 I CA -0.558 60.486 61.300 -0.426 0.000 1.188 295 I CB 1.279 38.926 38.000 -0.589 0.000 1.342 295 I HN 0.769 nan 8.210 nan 0.000 0.457 296 L N 4.928 125.842 121.223 -0.516 0.000 2.346 296 L HA 0.752 5.092 4.340 0.000 0.000 0.274 296 L C 0.602 177.288 176.870 -0.307 0.000 1.007 296 L CA -0.504 54.156 54.840 -0.301 0.000 0.818 296 L CB 2.245 44.179 42.059 -0.208 0.000 1.284 296 L HN 0.684 nan 8.230 nan 0.000 0.424 297 G N 0.773 109.561 108.800 -0.019 0.000 2.705 297 G HA2 0.343 4.303 3.960 0.000 0.000 0.299 297 G HA3 0.343 4.303 3.960 0.000 0.000 0.299 297 G C -0.943 173.999 174.900 0.070 0.000 1.315 297 G CA -0.677 44.463 45.100 0.066 0.000 1.045 297 G HN 0.515 nan 8.290 nan 0.000 0.517 298 K N -0.162 120.252 120.400 0.023 0.000 2.524 298 K HA 0.015 4.335 4.320 0.000 0.000 0.279 298 K C 0.067 176.672 176.600 0.008 0.000 0.993 298 K CA 0.190 56.434 56.287 -0.072 0.000 1.030 298 K CB -0.012 32.395 32.500 -0.156 0.000 0.891 298 K HN 0.707 nan 8.250 nan 0.000 0.488 299 H N 1.202 120.305 119.070 0.056 0.000 2.992 299 H HA -0.166 4.390 4.556 0.000 0.000 0.266 299 H C 0.806 176.191 175.328 0.095 0.000 1.200 299 H CA 1.106 57.192 56.048 0.064 0.000 1.135 299 H CB -1.665 28.133 29.762 0.060 0.000 1.282 299 H HN 1.076 nan 8.280 nan 0.000 0.351 300 G N 0.004 108.908 108.800 0.172 0.000 2.159 300 G HA2 -0.336 3.624 3.960 0.000 0.000 0.256 300 G HA3 -0.336 3.624 3.960 0.000 0.000 0.256 300 G C 0.178 175.198 174.900 0.200 0.000 0.977 300 G CA 0.162 45.344 45.100 0.136 0.000 0.652 300 G HN 0.529 nan 8.290 nan 0.000 0.531 301 F N 1.626 121.632 119.950 0.092 0.000 2.569 301 F HA 0.450 4.976 4.527 -0.000 0.000 0.395 301 F C 0.588 176.470 175.800 0.136 0.000 1.028 301 F CA -1.001 57.072 58.000 0.121 0.000 1.158 301 F CB -0.041 39.014 39.000 0.093 0.000 1.023 301 F HN 0.161 nan 8.300 nan 0.000 0.547 302 F N 7.543 127.245 119.950 -0.413 0.000 2.472 302 F HA 0.401 4.928 4.527 -0.000 0.000 0.364 302 F C -0.839 174.683 175.800 -0.463 0.000 1.090 302 F CA -0.759 57.034 58.000 -0.345 0.000 1.188 302 F CB 0.373 39.257 39.000 -0.193 0.000 1.105 302 F HN 0.128 nan 8.300 nan 0.000 0.536 303 V N 7.607 127.095 119.914 -0.710 0.000 2.334 303 V HA 0.096 4.216 4.120 0.000 0.000 0.267 303 V C 0.421 175.940 176.094 -0.959 0.000 1.040 303 V CA -0.955 60.959 62.300 -0.643 0.000 0.866 303 V CB 0.640 32.219 31.823 -0.406 0.000 1.019 303 V HN 0.768 nan 8.190 nan 0.000 0.468 304 N N 6.744 124.895 118.700 -0.916 0.000 2.411 304 N HA 0.031 4.771 4.740 0.000 0.000 0.261 304 N C -1.613 173.615 175.510 -0.471 0.000 1.248 304 N CA -1.012 51.565 53.050 -0.789 0.000 0.885 304 N CB 1.762 40.055 38.487 -0.324 0.000 1.062 304 N HN 0.274 nan 8.380 nan 0.000 0.471 305 P HA -0.125 nan 4.420 nan 0.000 0.217 305 P C 0.995 178.137 177.300 -0.264 0.000 1.148 305 P CA 1.265 64.159 63.100 -0.343 0.000 0.834 305 P CB 0.251 31.653 31.700 -0.497 0.000 0.783 306 S N -1.023 114.477 115.700 -0.332 0.000 2.383 306 S HA -0.125 4.345 4.470 0.000 0.000 0.227 306 S C 1.512 175.984 174.600 -0.212 0.000 1.026 306 S CA 1.371 59.370 58.200 -0.334 0.000 0.981 306 S CB -0.846 62.017 63.200 -0.560 0.000 0.818 306 S HN 0.214 nan 8.310 nan 0.000 0.472 307 D N 0.750 121.057 120.400 -0.156 0.000 2.162 307 D HA 0.025 4.665 4.640 0.000 0.000 0.203 307 D C 2.097 178.332 176.300 -0.107 0.000 0.967 307 D CA 0.640 54.589 54.000 -0.085 0.000 0.840 307 D CB -0.445 40.370 40.800 0.025 0.000 0.972 307 D HN 0.253 nan 8.370 nan 0.000 0.482 308 S N -0.221 115.456 115.700 -0.039 0.000 2.370 308 S HA -0.139 4.331 4.470 0.000 0.000 0.226 308 S C 2.011 176.626 174.600 0.025 0.000 1.033 308 S CA 0.985 59.272 58.200 0.145 0.000 1.011 308 S CB -0.278 63.032 63.200 0.183 0.000 0.852 308 S HN 0.124 nan 8.310 nan 0.000 0.457 309 V N 1.315 121.187 119.914 -0.070 0.000 2.548 309 V HA 0.067 4.187 4.120 0.000 0.000 0.249 309 V C 2.445 178.383 176.094 -0.261 0.000 1.055 309 V CA 1.749 63.971 62.300 -0.131 0.000 1.065 309 V CB -0.783 30.957 31.823 -0.137 0.000 0.681 309 V HN 0.571 nan 8.190 nan 0.000 0.462 310 A N -0.704 121.952 122.820 -0.272 0.000 1.929 310 A HA -0.073 4.247 4.320 0.000 0.000 0.216 310 A C 2.265 179.613 177.584 -0.393 0.000 1.176 310 A CA 1.808 53.646 52.037 -0.332 0.000 0.628 310 A CB -0.488 18.379 19.000 -0.223 0.000 0.816 310 A HN 0.414 nan 8.150 nan 0.000 0.444 311 V N 0.239 119.866 119.914 -0.478 0.000 2.379 311 V HA -0.217 3.903 4.120 0.000 0.000 0.245 311 V C 2.385 178.207 176.094 -0.452 0.000 1.044 311 V CA 1.776 63.769 62.300 -0.512 0.000 1.036 311 V CB -0.651 30.846 31.823 -0.542 0.000 0.664 311 V HN 0.553 nan 8.190 nan 0.000 0.453 312 I N 0.668 120.973 120.570 -0.440 0.000 2.113 312 I HA -0.242 3.928 4.170 0.000 0.000 0.238 312 I C 2.778 178.684 176.117 -0.352 0.000 1.070 312 I CA 1.587 62.657 61.300 -0.383 0.000 1.332 312 I CB -0.769 37.090 38.000 -0.235 0.000 1.044 312 I HN 0.276 nan 8.210 nan 0.000 0.402 313 A N 0.910 123.471 122.820 -0.432 0.000 1.927 313 A HA -0.296 4.024 4.320 0.000 0.000 0.220 313 A C 2.475 179.869 177.584 -0.317 0.000 1.185 313 A CA 2.408 54.103 52.037 -0.569 0.000 0.639 313 A CB -1.009 17.362 19.000 -1.048 0.000 0.820 313 A HN 0.504 nan 8.150 nan 0.000 0.451 314 A N -0.827 121.856 122.820 -0.229 0.000 2.067 314 A HA -0.071 4.249 4.320 0.000 0.000 0.219 314 A C 1.454 179.045 177.584 0.010 0.000 1.158 314 A CA 1.292 53.310 52.037 -0.031 0.000 0.661 314 A CB -0.288 18.789 19.000 0.128 0.000 0.801 314 A HN 0.603 nan 8.150 nan 0.000 0.452 315 N N -0.723 117.918 118.700 -0.098 0.000 2.338 315 N HA 0.192 4.932 4.740 0.000 0.000 0.251 315 N C 0.906 176.337 175.510 -0.130 0.000 1.199 315 N CA -0.073 52.927 53.050 -0.083 0.000 0.879 315 N CB 0.545 38.945 38.487 -0.144 0.000 1.159 315 N HN 0.495 nan 8.380 nan 0.000 0.514 316 I N -0.018 120.411 120.570 -0.235 0.000 2.286 316 I HA -0.197 3.973 4.170 0.000 0.000 0.248 316 I C 1.036 176.945 176.117 -0.347 0.000 1.115 316 I CA 1.418 62.471 61.300 -0.411 0.000 1.392 316 I CB 0.031 37.636 38.000 -0.659 0.000 1.065 316 I HN 0.006 nan 8.210 nan 0.000 0.418 317 F N 0.263 120.249 119.950 0.059 0.000 2.771 317 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 317 F C 2.364 178.222 175.800 0.097 0.000 1.177 317 F CA 0.627 58.689 58.000 0.103 0.000 1.450 317 F CB -0.254 38.788 39.000 0.071 0.000 1.114 317 F HN 0.177 nan 8.300 nan 0.000 0.587 318 S N -0.465 115.339 115.700 0.172 0.000 2.605 318 S HA 0.228 4.699 4.470 0.000 0.000 0.217 318 S C 0.278 174.964 174.600 0.143 0.000 0.958 318 S CA -0.229 58.051 58.200 0.134 0.000 0.919 318 S CB -0.674 62.565 63.200 0.066 0.000 0.780 318 S HN 0.217 nan 8.310 nan 0.000 0.507 319 I N 2.099 122.788 120.570 0.199 0.000 2.362 319 I HA 0.345 4.516 4.170 0.000 0.000 0.289 319 I C -1.814 174.410 176.117 0.178 0.000 0.994 319 I CA -2.747 58.682 61.300 0.214 0.000 1.158 319 I CB 2.194 40.380 38.000 0.310 0.000 1.315 319 I HN -0.059 nan 8.210 nan 0.000 0.451 320 P HA -0.280 nan 4.420 nan 0.000 0.217 320 P C 1.492 178.808 177.300 0.026 0.000 1.158 320 P CA 1.575 64.713 63.100 0.063 0.000 0.887 320 P CB 0.018 31.738 31.700 0.033 0.000 0.792 321 Y N -0.563 119.595 120.300 -0.236 0.000 2.069 321 Y HA -0.267 4.283 4.550 0.000 0.000 0.278 321 Y C 2.082 177.782 175.900 -0.333 0.000 1.175 321 Y CA 1.705 59.578 58.100 -0.378 0.000 1.134 321 Y CB -1.275 36.786 38.460 -0.666 0.000 0.965 321 Y HN -0.119 nan 8.280 nan 0.000 0.498 322 F N 0.079 120.048 119.950 0.033 0.000 2.293 322 F HA -0.208 4.319 4.527 0.000 0.000 0.300 322 F C 2.427 178.302 175.800 0.125 0.000 1.086 322 F CA 1.362 59.342 58.000 -0.033 0.000 1.375 322 F CB -0.371 38.592 39.000 -0.063 0.000 1.045 322 F HN 0.140 nan 8.300 nan 0.000 0.516 323 Q N -0.222 119.765 119.800 0.311 0.000 2.123 323 Q HA -0.203 4.137 4.340 0.000 0.000 0.199 323 Q C 1.926 177.990 176.000 0.106 0.000 0.966 323 Q CA 1.287 57.258 55.803 0.280 0.000 0.845 323 Q CB -0.179 28.673 28.738 0.190 0.000 0.907 323 Q HN 0.492 nan 8.270 nan 0.000 0.439 324 Q N -1.184 118.617 119.800 0.001 0.000 2.402 324 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 324 Q C 1.395 177.334 176.000 -0.102 0.000 0.919 324 Q CA 0.905 56.678 55.803 -0.050 0.000 0.923 324 Q CB 0.718 29.418 28.738 -0.064 0.000 1.048 324 Q HN 0.165 nan 8.270 nan 0.000 0.515 325 T N -0.681 113.757 114.554 -0.192 0.000 3.039 325 T HA 0.259 4.609 4.350 0.000 0.000 0.250 325 T C 0.501 175.165 174.700 -0.060 0.000 1.052 325 T CA 0.662 62.617 62.100 -0.241 0.000 1.125 325 T CB 0.301 68.758 68.868 -0.686 0.000 0.908 325 T HN 0.514 nan 8.240 nan 0.000 0.473 326 G N 0.910 109.762 108.800 0.086 0.000 2.755 326 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 326 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 326 G C -0.611 174.416 174.900 0.211 0.000 1.427 326 G CA -0.742 44.484 45.100 0.211 0.000 0.873 326 G HN 0.347 nan 8.290 nan 0.000 0.580 327 V N 2.167 122.195 119.914 0.192 0.000 2.318 327 V HA 0.380 4.500 4.120 0.000 0.000 0.271 327 V C 1.508 177.571 176.094 -0.051 0.000 1.030 327 V CA -0.161 62.150 62.300 0.020 0.000 0.844 327 V CB 1.205 32.924 31.823 -0.174 0.000 1.015 327 V HN 0.788 nan 8.190 nan 0.000 0.460 328 R N 2.617 123.107 120.500 -0.016 0.000 2.236 328 R HA 0.358 4.698 4.340 0.000 0.000 0.208 328 R C 0.874 177.153 176.300 -0.036 0.000 1.036 328 R CA 0.773 56.867 56.100 -0.010 0.000 1.001 328 R CB 0.232 30.556 30.300 0.040 0.000 0.896 328 R HN 0.948 nan 8.270 nan 0.000 0.464 329 G N -1.868 106.843 108.800 -0.148 0.000 2.358 329 G HA2 0.290 4.250 3.960 0.000 0.000 0.301 329 G HA3 0.290 4.250 3.960 0.000 0.000 0.301 329 G C -1.677 173.146 174.900 -0.129 0.000 1.539 329 G CA -1.009 44.018 45.100 -0.121 0.000 0.893 329 G HN -0.066 nan 8.290 nan 0.000 0.636 330 F N 0.315 120.322 119.950 0.096 0.000 2.522 330 F HA 0.925 5.452 4.527 0.000 0.000 0.324 330 F C 0.669 176.535 175.800 0.109 0.000 1.077 330 F CA -0.635 57.384 58.000 0.032 0.000 0.944 330 F CB 2.334 41.305 39.000 -0.049 0.000 1.175 330 F HN 0.954 nan 8.300 nan 0.000 0.468 331 A N 2.743 125.703 122.820 0.234 0.000 2.572 331 A HA 0.957 5.277 4.320 0.000 0.000 0.295 331 A C -1.171 176.445 177.584 0.052 0.000 1.072 331 A CA -0.950 51.206 52.037 0.198 0.000 0.691 331 A CB 2.228 21.376 19.000 0.247 0.000 1.291 331 A HN 0.876 nan 8.150 nan 0.000 0.404 332 R N -0.099 120.507 120.500 0.177 0.000 2.707 332 R HA 0.720 5.061 4.340 0.000 0.000 0.272 332 R C -0.415 175.993 176.300 0.181 0.000 1.011 332 R CA -0.202 55.982 56.100 0.140 0.000 0.893 332 R CB 1.386 31.677 30.300 -0.015 0.000 1.233 332 R HN 0.891 nan 8.270 nan 0.000 0.464 333 S N 2.072 117.861 115.700 0.148 0.000 2.585 333 S HA 0.026 4.496 4.470 0.000 0.000 0.273 333 S C 1.261 175.714 174.600 -0.244 0.000 1.339 333 S CA -0.823 57.312 58.200 -0.108 0.000 1.028 333 S CB 0.995 64.124 63.200 -0.117 0.000 0.906 333 S HN 0.812 nan 8.310 nan 0.000 0.528 334 M N 1.942 121.285 119.600 -0.429 0.000 2.108 334 M HA -0.066 4.414 4.480 0.000 0.000 0.257 334 M C -0.987 175.048 176.300 -0.442 0.000 1.071 334 M CA 1.755 56.709 55.300 -0.576 0.000 1.093 334 M CB -2.037 29.887 32.600 -1.127 0.000 1.345 334 M HN 0.601 nan 8.290 nan 0.000 0.403 335 P HA 0.051 nan 4.420 nan 0.000 0.245 335 P C -0.043 177.056 177.300 -0.334 0.000 1.206 335 P CA 0.371 63.114 63.100 -0.594 0.000 0.781 335 P CB -0.410 30.515 31.700 -1.293 0.000 0.994 336 T N 1.034 115.410 114.554 -0.298 0.000 2.898 336 T HA 0.183 4.533 4.350 0.000 0.000 0.301 336 T C 0.789 175.271 174.700 -0.364 0.000 1.049 336 T CA -0.050 61.827 62.100 -0.371 0.000 1.095 336 T CB 0.463 69.174 68.868 -0.261 0.000 0.976 336 T HN 0.134 nan 8.240 nan 0.000 0.539 337 S N 1.343 116.661 115.700 -0.637 0.000 2.576 337 S HA 0.199 4.669 4.470 0.000 0.000 0.272 337 S C 1.578 176.098 174.600 -0.134 0.000 1.352 337 S CA -0.274 57.753 58.200 -0.288 0.000 1.021 337 S CB 0.448 63.451 63.200 -0.328 0.000 0.887 337 S HN 0.887 nan 8.310 nan 0.000 0.542 338 G N 0.679 109.469 108.800 -0.017 0.000 3.061 338 G HA2 0.329 4.289 3.960 0.000 0.000 0.208 338 G HA3 0.329 4.289 3.960 0.000 0.000 0.208 338 G C 1.244 176.136 174.900 -0.014 0.000 1.175 338 G CA 0.289 45.377 45.100 -0.018 0.000 0.812 338 G HN 1.075 nan 8.290 nan 0.000 0.523 339 A N 0.660 123.472 122.820 -0.013 0.000 1.902 339 A HA -0.035 4.286 4.320 0.000 0.000 0.217 339 A C 2.226 179.762 177.584 -0.081 0.000 1.181 339 A CA 1.444 53.491 52.037 0.017 0.000 0.623 339 A CB -0.326 18.688 19.000 0.024 0.000 0.818 339 A HN 0.440 nan 8.150 nan 0.000 0.443 340 L N 0.541 121.679 121.223 -0.141 0.000 2.083 340 L HA -0.172 4.169 4.340 0.000 0.000 0.209 340 L C 1.538 178.308 176.870 -0.166 0.000 1.083 340 L CA 2.604 57.315 54.840 -0.215 0.000 0.752 340 L CB -0.903 41.028 42.059 -0.214 0.000 0.899 340 L HN 0.459 nan 8.230 nan 0.000 0.433 341 D N -1.147 119.196 120.400 -0.094 0.000 2.144 341 D HA -0.161 4.479 4.640 0.000 0.000 0.199 341 D C 2.120 178.392 176.300 -0.047 0.000 0.984 341 D CA 0.866 54.834 54.000 -0.052 0.000 0.834 341 D CB -0.097 40.675 40.800 -0.046 0.000 0.955 341 D HN 0.192 nan 8.370 nan 0.000 0.465 342 R N 0.497 120.960 120.500 -0.062 0.000 2.081 342 R HA -0.037 4.303 4.340 0.000 0.000 0.235 342 R C 2.307 178.590 176.300 -0.028 0.000 1.131 342 R CA 0.481 56.581 56.100 0.001 0.000 0.960 342 R CB -1.030 29.317 30.300 0.078 0.000 0.856 342 R HN 0.236 nan 8.270 nan 0.000 0.436 343 V N 1.209 120.920 119.914 -0.338 0.000 2.283 343 V HA -0.155 3.966 4.120 0.000 0.000 0.243 343 V C 2.567 178.646 176.094 -0.025 0.000 1.039 343 V CA 1.793 63.832 62.300 -0.435 0.000 1.016 343 V CB -0.970 30.486 31.823 -0.613 0.000 0.650 343 V HN 0.302 nan 8.190 nan 0.000 0.449 344 A N 0.419 123.260 122.820 0.034 0.000 1.908 344 A HA -0.296 4.024 4.320 0.000 0.000 0.218 344 A C 2.022 179.677 177.584 0.118 0.000 1.181 344 A CA 2.447 54.613 52.037 0.215 0.000 0.627 344 A CB -0.943 18.204 19.000 0.245 0.000 0.818 344 A HN 0.729 nan 8.150 nan 0.000 0.445 345 N N -0.019 118.725 118.700 0.073 0.000 2.142 345 N HA -0.062 4.678 4.740 0.000 0.000 0.186 345 N C 2.024 177.590 175.510 0.092 0.000 1.023 345 N CA 0.963 54.050 53.050 0.061 0.000 0.852 345 N CB -0.260 38.252 38.487 0.041 0.000 0.998 345 N HN 0.505 nan 8.380 nan 0.000 0.424 346 A N 0.834 123.743 122.820 0.149 0.000 1.877 346 A HA -0.112 4.208 4.320 0.000 0.000 0.216 346 A C 2.205 179.881 177.584 0.153 0.000 1.186 346 A CA 1.629 53.772 52.037 0.176 0.000 0.620 346 A CB -0.905 18.292 19.000 0.328 0.000 0.822 346 A HN 0.219 nan 8.150 nan 0.000 0.443 347 T N -0.503 114.157 114.554 0.178 0.000 3.072 347 T HA 0.045 4.395 4.350 0.000 0.000 0.266 347 T C 0.451 175.214 174.700 0.105 0.000 1.127 347 T CA 0.837 63.036 62.100 0.165 0.000 1.107 347 T CB -0.287 68.717 68.868 0.226 0.000 0.910 347 T HN 0.589 nan 8.240 nan 0.000 0.513 348 K N 0.476 120.925 120.400 0.080 0.000 3.096 348 K HA -0.127 4.193 4.320 0.000 0.000 0.266 348 K C -0.683 175.918 176.600 0.003 0.000 1.043 348 K CA 0.169 56.478 56.287 0.037 0.000 0.758 348 K CB -1.353 31.165 32.500 0.030 0.000 1.260 348 K HN 0.332 nan 8.250 nan 0.000 0.481 349 I N 0.813 121.379 120.570 -0.007 0.000 2.412 349 I HA 0.286 4.456 4.170 0.000 0.000 0.296 349 I C 1.029 177.062 176.117 -0.140 0.000 0.987 349 I CA -0.668 60.558 61.300 -0.124 0.000 1.180 349 I CB 1.424 39.233 38.000 -0.319 0.000 1.340 349 I HN 0.220 nan 8.210 nan 0.000 0.455 350 A N 7.141 129.840 122.820 -0.203 0.000 2.567 350 A HA 0.186 4.506 4.320 0.000 0.000 0.240 350 A C -0.318 177.057 177.584 -0.349 0.000 1.053 350 A CA 0.243 52.097 52.037 -0.306 0.000 0.755 350 A CB 0.089 18.844 19.000 -0.409 0.000 0.978 350 A HN 0.613 nan 8.150 nan 0.000 0.507 351 L N 3.674 124.686 121.223 -0.352 0.000 2.322 351 L HA 0.576 4.916 4.340 0.000 0.000 0.281 351 L C -1.663 175.020 176.870 -0.312 0.000 1.014 351 L CA -0.374 54.356 54.840 -0.183 0.000 0.815 351 L CB 1.207 43.245 42.059 -0.035 0.000 1.247 351 L HN 0.715 nan 8.230 nan 0.000 0.421 352 Y N 2.865 123.243 120.300 0.130 0.000 2.388 352 Y HA 0.316 4.866 4.550 0.000 0.000 0.328 352 Y C 0.279 176.267 175.900 0.147 0.000 0.963 352 Y CA -0.710 57.487 58.100 0.162 0.000 1.240 352 Y CB 1.272 39.845 38.460 0.190 0.000 1.118 352 Y HN 0.552 nan 8.280 nan 0.000 0.484 353 E N 3.026 123.389 120.200 0.271 0.000 2.152 353 E HA 0.362 4.712 4.350 0.000 0.000 0.285 353 E C -0.417 176.239 176.600 0.094 0.000 1.043 353 E CA -0.319 56.161 56.400 0.133 0.000 0.839 353 E CB 0.678 30.435 29.700 0.094 0.000 1.069 353 E HN 0.665 nan 8.360 nan 0.000 0.399 354 T N 1.764 116.211 114.554 -0.178 0.000 2.930 354 T HA 0.592 4.942 4.350 0.000 0.000 0.290 354 T C -2.599 171.653 174.700 -0.747 0.000 1.052 354 T CA -2.448 59.227 62.100 -0.710 0.000 1.017 354 T CB 1.656 70.069 68.868 -0.759 0.000 1.137 354 T HN 0.187 nan 8.240 nan 0.000 0.511 355 P HA 0.197 nan 4.420 nan 0.000 0.273 355 P C 0.180 177.120 177.300 -0.600 0.000 1.250 355 P CA -0.271 62.419 63.100 -0.683 0.000 0.793 355 P CB 0.036 31.269 31.700 -0.779 0.000 1.011 356 T N -1.590 112.791 114.554 -0.288 0.000 2.928 356 T HA 0.463 4.813 4.350 0.000 0.000 0.305 356 T C 0.426 175.106 174.700 -0.034 0.000 1.035 356 T CA 0.150 62.159 62.100 -0.152 0.000 1.145 356 T CB -0.497 68.349 68.868 -0.037 0.000 0.963 356 T HN 0.833 nan 8.240 nan 0.000 0.545 357 G N 1.952 110.733 108.800 -0.032 0.000 2.760 357 G HA2 -0.031 3.929 3.960 0.000 0.000 0.540 357 G HA3 -0.031 3.929 3.960 0.000 0.000 0.540 357 G C -0.298 174.567 174.900 -0.059 0.000 1.476 357 G CA -0.437 44.715 45.100 0.085 0.000 0.949 357 G HN 0.807 nan 8.290 nan 0.000 0.633 358 W N 2.388 123.672 121.300 -0.026 0.000 2.350 358 W HA -0.059 4.601 4.660 0.000 0.000 0.289 358 W C 2.291 178.778 176.519 -0.053 0.000 1.215 358 W CA 1.992 59.354 57.345 0.029 0.000 1.236 358 W CB 0.148 29.668 29.460 0.101 0.000 1.130 358 W HN 0.634 nan 8.180 nan 0.000 0.541 359 K N -0.657 119.638 120.400 -0.175 0.000 2.113 359 K HA -0.202 4.118 4.320 0.000 0.000 0.208 359 K C 1.547 177.836 176.600 -0.519 0.000 1.047 359 K CA 1.948 58.026 56.287 -0.348 0.000 0.928 359 K CB -1.210 31.014 32.500 -0.460 0.000 0.716 359 K HN 0.191 nan 8.250 nan 0.000 0.446 360 F N -0.855 118.867 119.950 -0.380 0.000 2.234 360 F HA -0.058 4.470 4.527 0.000 0.000 0.299 360 F C 1.780 177.368 175.800 -0.354 0.000 1.087 360 F CA 0.673 58.459 58.000 -0.357 0.000 1.340 360 F CB -0.386 38.294 39.000 -0.534 0.000 1.031 360 F HN -0.096 nan 8.300 nan 0.000 0.500 361 F N 0.465 120.168 119.950 -0.411 0.000 2.128 361 F HA 0.061 4.588 4.527 0.000 0.000 0.295 361 F C 2.605 177.968 175.800 -0.728 0.000 1.100 361 F CA 0.752 58.378 58.000 -0.625 0.000 1.260 361 F CB -1.601 36.803 39.000 -0.994 0.000 1.009 361 F HN -0.038 nan 8.300 nan 0.000 0.476 362 G N 0.251 108.507 108.800 -0.907 0.000 2.459 362 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 362 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 362 G C 1.692 176.505 174.900 -0.146 0.000 1.183 362 G CA 1.094 45.910 45.100 -0.473 0.000 0.776 362 G HN 0.244 nan 8.290 nan 0.000 0.552 363 N N 0.510 119.124 118.700 -0.143 0.000 2.104 363 N HA -0.061 4.679 4.740 0.000 0.000 0.190 363 N C 2.247 177.721 175.510 -0.059 0.000 1.024 363 N CA 0.814 53.821 53.050 -0.071 0.000 0.853 363 N CB -0.416 38.037 38.487 -0.057 0.000 1.008 363 N HN 0.331 nan 8.380 nan 0.000 0.424 364 L N -0.070 121.105 121.223 -0.079 0.000 2.156 364 L HA 0.005 4.345 4.340 0.000 0.000 0.208 364 L C 2.264 179.091 176.870 -0.072 0.000 1.095 364 L CA 0.668 55.437 54.840 -0.117 0.000 0.770 364 L CB -0.228 41.715 42.059 -0.195 0.000 0.914 364 L HN 0.149 nan 8.230 nan 0.000 0.439 365 M N -0.570 119.006 119.600 -0.040 0.000 2.099 365 M HA -0.189 4.291 4.480 0.000 0.000 0.262 365 M C 1.703 178.019 176.300 0.027 0.000 1.067 365 M CA 1.527 56.837 55.300 0.017 0.000 1.124 365 M CB -0.358 32.279 32.600 0.062 0.000 1.353 365 M HN 0.140 nan 8.290 nan 0.000 0.410 366 D N 0.543 120.955 120.400 0.020 0.000 2.218 366 D HA -0.067 4.573 4.640 0.000 0.000 0.204 366 D C 1.472 177.778 176.300 0.009 0.000 0.976 366 D CA 1.195 55.209 54.000 0.022 0.000 0.853 366 D CB -0.035 40.777 40.800 0.020 0.000 0.939 366 D HN 0.327 nan 8.370 nan 0.000 0.481 367 A N -0.203 122.614 122.820 -0.005 0.000 2.337 367 A HA 0.206 4.526 4.320 0.000 0.000 0.227 367 A C 0.792 178.375 177.584 -0.001 0.000 1.259 367 A CA 0.162 52.194 52.037 -0.008 0.000 0.870 367 A CB 0.017 19.002 19.000 -0.024 0.000 0.927 367 A HN -0.031 nan 8.150 nan 0.000 0.497 368 S N -0.339 115.366 115.700 0.009 0.000 3.682 368 S HA -0.136 4.334 4.470 0.000 0.000 0.354 368 S C 0.863 175.479 174.600 0.026 0.000 1.034 368 S CA 1.331 59.544 58.200 0.022 0.000 1.084 368 S CB -1.057 62.156 63.200 0.022 0.000 0.903 368 S HN 0.763 nan 8.310 nan 0.000 0.470 369 K N -0.808 119.598 120.400 0.010 0.000 2.402 369 K HA 0.345 4.665 4.320 0.000 0.000 0.203 369 K C 0.014 176.661 176.600 0.079 0.000 1.077 369 K CA -0.089 56.220 56.287 0.037 0.000 1.051 369 K CB 0.532 32.994 32.500 -0.063 0.000 0.907 369 K HN 0.410 nan 8.250 nan 0.000 0.554 370 L N 0.338 121.587 121.223 0.043 0.000 2.381 370 L HA 0.310 4.650 4.340 0.000 0.000 0.274 370 L C 0.385 177.320 176.870 0.108 0.000 0.988 370 L CA 0.149 55.035 54.840 0.077 0.000 0.824 370 L CB 2.271 44.343 42.059 0.021 0.000 1.263 370 L HN -0.166 nan 8.230 nan 0.000 0.410 371 S N 3.659 119.442 115.700 0.139 0.000 2.591 371 S HA 0.369 4.839 4.470 0.000 0.000 0.235 371 S C -0.279 174.493 174.600 0.287 0.000 1.074 371 S CA 0.113 58.464 58.200 0.252 0.000 0.925 371 S CB 0.301 63.652 63.200 0.252 0.000 0.818 371 S HN 0.482 nan 8.310 nan 0.000 0.535 372 L N 2.156 123.519 121.223 0.233 0.000 2.410 372 L HA 0.708 5.048 4.340 0.000 0.000 0.270 372 L C -1.165 175.720 176.870 0.026 0.000 0.983 372 L CA -0.594 54.336 54.840 0.150 0.000 0.822 372 L CB 1.514 43.649 42.059 0.126 0.000 1.285 372 L HN 0.461 nan 8.230 nan 0.000 0.409 373 C N 1.779 120.991 119.300 -0.148 0.000 2.797 373 C HA 1.058 5.518 4.460 0.000 0.000 0.306 373 C C 0.003 174.795 174.990 -0.330 0.000 1.207 373 C CA -0.030 58.744 59.018 -0.406 0.000 1.507 373 C CB 0.906 28.030 27.740 -1.026 0.000 2.028 373 C HN 1.196 nan 8.230 nan 0.000 0.475 374 G N 1.088 109.719 108.800 -0.283 0.000 2.660 374 G HA2 0.721 4.681 3.960 0.000 0.000 0.294 374 G HA3 0.721 4.681 3.960 0.000 0.000 0.294 374 G C -1.949 172.950 174.900 -0.001 0.000 1.369 374 G CA -0.445 44.595 45.100 -0.101 0.000 0.912 374 G HN 0.908 nan 8.290 nan 0.000 0.479 375 E N -0.336 119.891 120.200 0.045 0.000 2.293 375 E HA 0.227 4.577 4.350 0.000 0.000 0.270 375 E C 0.164 176.729 176.600 -0.058 0.000 0.879 375 E CA -0.642 55.790 56.400 0.053 0.000 0.756 375 E CB 2.471 32.274 29.700 0.172 0.000 1.208 375 E HN 0.640 nan 8.360 nan 0.000 0.428 376 E N 0.414 120.536 120.200 -0.129 0.000 2.267 376 E HA -0.167 4.183 4.350 0.000 0.000 0.197 376 E C 0.701 177.221 176.600 -0.133 0.000 0.998 376 E CA 1.120 57.402 56.400 -0.198 0.000 0.830 376 E CB -0.205 29.397 29.700 -0.162 0.000 0.751 376 E HN 0.238 nan 8.360 nan 0.000 0.491 377 S N 0.335 116.047 115.700 0.020 0.000 3.122 377 S HA 0.228 4.698 4.470 0.000 0.000 0.249 377 S C -0.444 174.330 174.600 0.289 0.000 1.334 377 S CA -0.491 57.805 58.200 0.159 0.000 1.251 377 S CB -1.433 61.896 63.200 0.216 0.000 1.034 377 S HN 0.275 nan 8.310 nan 0.000 0.478 378 F N -0.557 119.454 119.950 0.102 0.000 3.039 378 F HA -0.138 4.389 4.527 0.000 0.000 0.287 378 F C 0.898 176.768 175.800 0.116 0.000 0.956 378 F CA 0.602 58.659 58.000 0.096 0.000 0.971 378 F CB -1.720 37.331 39.000 0.086 0.000 0.943 378 F HN 0.588 nan 8.300 nan 0.000 0.766 379 G N 0.236 109.156 108.800 0.200 0.000 2.590 379 G HA2 0.717 4.677 3.960 0.000 0.000 0.310 379 G HA3 0.717 4.677 3.960 0.000 0.000 0.310 379 G C -0.874 174.136 174.900 0.183 0.000 1.347 379 G CA -0.555 44.676 45.100 0.218 0.000 0.963 379 G HN 0.102 nan 8.290 nan 0.000 0.494 380 T N 0.131 114.815 114.554 0.218 0.000 2.993 380 T HA 0.805 5.155 4.350 0.000 0.000 0.312 380 T C -0.012 174.808 174.700 0.200 0.000 1.115 380 T CA -0.301 61.925 62.100 0.211 0.000 1.027 380 T CB 2.071 71.126 68.868 0.312 0.000 1.116 380 T HN 1.127 nan 8.240 nan 0.000 0.464 381 G N 0.848 109.691 108.800 0.072 0.000 2.649 381 G HA2 0.774 4.734 3.960 0.000 0.000 0.290 381 G HA3 0.774 4.734 3.960 0.000 0.000 0.290 381 G C -1.136 173.614 174.900 -0.251 0.000 1.426 381 G CA -0.452 44.601 45.100 -0.078 0.000 0.794 381 G HN 1.037 nan 8.290 nan 0.000 0.483 382 S N -1.576 113.928 115.700 -0.327 0.000 2.685 382 S HA 0.523 4.993 4.470 0.000 0.000 0.282 382 S C 0.148 174.774 174.600 0.045 0.000 1.159 382 S CA 0.266 58.387 58.200 -0.131 0.000 0.833 382 S CB 2.039 65.099 63.200 -0.232 0.000 1.151 382 S HN 0.768 nan 8.310 nan 0.000 0.485 383 D N 0.322 120.822 120.400 0.167 0.000 2.378 383 D HA -0.142 4.498 4.640 0.000 0.000 0.227 383 D C 1.500 177.850 176.300 0.084 0.000 1.012 383 D CA 0.809 54.897 54.000 0.147 0.000 0.905 383 D CB -0.917 39.997 40.800 0.190 0.000 0.895 383 D HN 0.817 nan 8.370 nan 0.000 0.532 384 H N 1.219 120.174 119.070 -0.192 0.000 2.426 384 H HA -0.093 4.463 4.556 0.000 0.000 0.298 384 H C 1.235 176.469 175.328 -0.157 0.000 1.107 384 H CA 1.289 57.154 56.048 -0.306 0.000 1.298 384 H CB -0.516 28.887 29.762 -0.599 0.000 1.377 384 H HN 0.458 nan 8.280 nan 0.000 0.519 385 I N -3.181 117.044 120.570 -0.575 0.000 3.600 385 I HA 0.551 4.721 4.170 0.000 0.000 0.302 385 I C 0.053 176.029 176.117 -0.234 0.000 1.175 385 I CA -1.545 59.506 61.300 -0.414 0.000 1.059 385 I CB 1.784 39.459 38.000 -0.541 0.000 1.359 385 I HN -0.211 nan 8.210 nan 0.000 0.468 386 R N 0.489 120.840 120.500 -0.249 0.000 2.776 386 R HA 0.454 4.794 4.340 0.000 0.000 0.391 386 R C -1.200 174.532 176.300 -0.947 0.000 1.116 386 R CA 0.029 56.003 56.100 -0.211 0.000 1.056 386 R CB 0.223 30.518 30.300 -0.008 0.000 1.369 386 R HN 0.566 nan 8.270 nan 0.000 0.590 387 E N -0.195 119.390 120.200 -1.024 0.000 2.412 387 E HA 0.272 4.622 4.350 0.000 0.000 0.279 387 E C -0.984 175.173 176.600 -0.738 0.000 0.984 387 E CA -0.861 54.866 56.400 -1.121 0.000 0.788 387 E CB 1.671 31.019 29.700 -0.586 0.000 1.277 387 E HN 0.026 nan 8.360 nan 0.000 0.455 388 K N 0.645 120.732 120.400 -0.523 0.000 2.219 388 K HA 0.241 4.561 4.320 0.000 0.000 0.258 388 K C -0.429 176.148 176.600 -0.039 0.000 1.008 388 K CA -0.141 56.080 56.287 -0.110 0.000 0.928 388 K CB 0.440 32.970 32.500 0.050 0.000 0.983 388 K HN 0.236 nan 8.250 nan 0.000 0.484 389 D N 0.249 120.720 120.400 0.118 0.000 2.575 389 D HA 0.206 4.846 4.640 0.000 0.000 0.250 389 D C 0.625 177.130 176.300 0.341 0.000 1.279 389 D CA -0.413 53.715 54.000 0.214 0.000 0.925 389 D CB 1.569 42.581 40.800 0.353 0.000 1.261 389 D HN 0.572 nan 8.370 nan 0.000 0.567 390 G N 2.612 111.556 108.800 0.239 0.000 2.453 390 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 390 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 390 G C 1.279 176.438 174.900 0.432 0.000 1.201 390 G CA 0.551 45.880 45.100 0.381 0.000 0.784 390 G HN 0.462 nan 8.290 nan 0.000 0.545 391 L N -0.482 120.774 121.223 0.055 0.000 2.093 391 L HA 0.093 4.433 4.340 0.000 0.000 0.208 391 L C 2.409 179.444 176.870 0.276 0.000 1.085 391 L CA 1.487 56.379 54.840 0.087 0.000 0.755 391 L CB -0.675 41.358 42.059 -0.043 0.000 0.904 391 L HN 0.501 nan 8.230 nan 0.000 0.435 392 W N 0.235 121.665 121.300 0.217 0.000 2.335 392 W HA -0.237 4.423 4.660 -0.000 0.000 0.311 392 W C 2.321 178.980 176.519 0.233 0.000 1.213 392 W CA 2.446 59.931 57.345 0.234 0.000 1.274 392 W CB -0.304 29.285 29.460 0.215 0.000 1.148 392 W HN 0.220 nan 8.180 nan 0.000 0.498 393 A N -0.137 123.026 122.820 0.572 0.000 1.940 393 A HA -0.189 4.131 4.320 0.000 0.000 0.219 393 A C 1.986 179.736 177.584 0.277 0.000 1.176 393 A CA 2.241 54.530 52.037 0.420 0.000 0.631 393 A CB -1.179 18.146 19.000 0.542 0.000 0.814 393 A HN 0.235 nan 8.150 nan 0.000 0.446 394 V N -0.005 120.086 119.914 0.294 0.000 2.307 394 V HA -0.218 3.902 4.120 0.000 0.000 0.245 394 V C 2.516 178.581 176.094 -0.050 0.000 1.045 394 V CA 1.872 64.339 62.300 0.278 0.000 1.024 394 V CB -0.648 31.420 31.823 0.408 0.000 0.651 394 V HN 0.582 nan 8.190 nan 0.000 0.449 395 L N -0.035 120.991 121.223 -0.328 0.000 2.201 395 L HA -0.111 4.229 4.340 0.000 0.000 0.212 395 L C 2.656 178.988 176.870 -0.896 0.000 1.105 395 L CA 1.249 55.621 54.840 -0.780 0.000 0.775 395 L CB -0.747 40.515 42.059 -1.329 0.000 0.913 395 L HN 0.368 nan 8.230 nan 0.000 0.440 396 A N -0.588 121.811 122.820 -0.702 0.000 1.898 396 A HA -0.218 4.102 4.320 0.000 0.000 0.216 396 A C 1.940 179.358 177.584 -0.276 0.000 1.181 396 A CA 1.186 52.979 52.037 -0.407 0.000 0.620 396 A CB -0.818 17.819 19.000 -0.605 0.000 0.819 396 A HN 0.476 nan 8.150 nan 0.000 0.442 397 W N 0.178 121.324 121.300 -0.257 0.000 2.355 397 W HA -0.075 4.584 4.660 -0.000 0.000 0.309 397 W C 2.085 178.387 176.519 -0.361 0.000 1.206 397 W CA 1.364 58.577 57.345 -0.220 0.000 1.284 397 W CB -0.268 29.141 29.460 -0.086 0.000 1.145 397 W HN 0.218 nan 8.180 nan 0.000 0.502 398 L N -0.507 120.561 121.223 -0.258 0.000 2.131 398 L HA -0.255 4.085 4.340 0.000 0.000 0.210 398 L C 2.357 179.096 176.870 -0.219 0.000 1.092 398 L CA 1.280 55.917 54.840 -0.339 0.000 0.759 398 L CB -0.957 40.870 42.059 -0.387 0.000 0.903 398 L HN -0.121 nan 8.230 nan 0.000 0.435 399 S N 0.056 115.634 115.700 -0.203 0.000 2.368 399 S HA -0.088 4.382 4.470 0.000 0.000 0.224 399 S C 1.944 176.492 174.600 -0.087 0.000 1.029 399 S CA 1.089 59.230 58.200 -0.098 0.000 0.988 399 S CB -0.175 63.026 63.200 0.001 0.000 0.838 399 S HN 0.303 nan 8.310 nan 0.000 0.462 400 I N 1.222 121.707 120.570 -0.142 0.000 2.315 400 I HA -0.156 4.014 4.170 0.000 0.000 0.248 400 I C 1.979 178.038 176.117 -0.097 0.000 1.117 400 I CA 1.019 62.224 61.300 -0.158 0.000 1.404 400 I CB -0.331 37.465 38.000 -0.340 0.000 1.071 400 I HN 0.214 nan 8.210 nan 0.000 0.419 401 L N 0.404 121.584 121.223 -0.072 0.000 2.056 401 L HA -0.148 4.192 4.340 0.000 0.000 0.207 401 L C 2.835 179.676 176.870 -0.048 0.000 1.078 401 L CA 1.251 56.069 54.840 -0.036 0.000 0.749 401 L CB -0.681 41.350 42.059 -0.046 0.000 0.901 401 L HN 0.208 nan 8.230 nan 0.000 0.433 402 A N -0.414 122.367 122.820 -0.064 0.000 1.902 402 A HA -0.203 4.117 4.320 0.000 0.000 0.217 402 A C 2.378 179.947 177.584 -0.024 0.000 1.181 402 A CA 2.405 54.416 52.037 -0.045 0.000 0.623 402 A CB -0.920 18.052 19.000 -0.045 0.000 0.818 402 A HN 0.389 nan 8.150 nan 0.000 0.443 403 T N -0.355 114.186 114.554 -0.022 0.000 2.701 403 T HA -0.100 4.250 4.350 0.000 0.000 0.263 403 T C 1.988 176.682 174.700 -0.009 0.000 1.040 403 T CA 1.489 63.585 62.100 -0.007 0.000 1.147 403 T CB -0.211 68.656 68.868 -0.002 0.000 0.865 403 T HN 0.493 nan 8.240 nan 0.000 0.426 404 R N 0.576 121.065 120.500 -0.018 0.000 2.276 404 R HA 0.117 4.457 4.340 0.000 0.000 0.203 404 R C 0.641 176.934 176.300 -0.011 0.000 1.017 404 R CA 0.232 56.324 56.100 -0.014 0.000 1.010 404 R CB -0.022 30.266 30.300 -0.021 0.000 0.900 404 R HN 0.188 nan 8.270 nan 0.000 0.469 405 K N 0.507 120.900 120.400 -0.012 0.000 3.048 405 K HA -0.223 4.097 4.320 0.000 0.000 0.274 405 K C -0.589 176.007 176.600 -0.008 0.000 1.098 405 K CA 1.036 57.317 56.287 -0.010 0.000 0.807 405 K CB -1.151 31.344 32.500 -0.009 0.000 1.217 405 K HN 0.350 nan 8.250 nan 0.000 0.477 406 Q N -0.533 119.265 119.800 -0.004 0.000 2.297 406 Q HA 0.510 4.850 4.340 0.000 0.000 0.269 406 Q C 0.128 176.135 176.000 0.012 0.000 1.051 406 Q CA -0.514 55.288 55.803 -0.002 0.000 0.869 406 Q CB 1.856 30.591 28.738 -0.005 0.000 1.346 406 Q HN 0.278 nan 8.270 nan 0.000 0.457 407 S N -0.670 115.030 115.700 0.001 0.000 2.608 407 S HA 0.109 4.579 4.470 0.000 0.000 0.261 407 S C 1.103 175.725 174.600 0.037 0.000 1.314 407 S CA -0.701 57.503 58.200 0.007 0.000 0.992 407 S CB 0.665 63.846 63.200 -0.032 0.000 0.935 407 S HN 0.443 nan 8.310 nan 0.000 0.564 408 V N 1.126 121.081 119.914 0.068 0.000 2.343 408 V HA -0.136 3.984 4.120 0.000 0.000 0.247 408 V C 2.815 178.905 176.094 -0.007 0.000 1.051 408 V CA 2.242 64.620 62.300 0.131 0.000 1.036 408 V CB -1.101 30.784 31.823 0.104 0.000 0.654 408 V HN 0.994 nan 8.190 nan 0.000 0.451 409 E N -0.189 119.876 120.200 -0.225 0.000 2.077 409 E HA -0.242 4.108 4.350 0.000 0.000 0.193 409 E C 1.845 178.264 176.600 -0.301 0.000 0.989 409 E CA 1.483 57.559 56.400 -0.539 0.000 0.800 409 E CB -0.034 29.285 29.700 -0.634 0.000 0.746 409 E HN 0.610 nan 8.360 nan 0.000 0.452 410 D N 0.180 120.483 120.400 -0.161 0.000 2.224 410 D HA -0.079 4.561 4.640 0.000 0.000 0.205 410 D C 1.995 178.246 176.300 -0.083 0.000 0.965 410 D CA 0.493 54.431 54.000 -0.103 0.000 0.852 410 D CB -0.040 40.723 40.800 -0.063 0.000 0.947 410 D HN 0.279 nan 8.370 nan 0.000 0.494 411 I N 0.380 120.922 120.570 -0.046 0.000 2.226 411 I HA -0.244 3.926 4.170 0.000 0.000 0.245 411 I C 2.253 178.315 176.117 -0.091 0.000 1.100 411 I CA 0.702 61.989 61.300 -0.022 0.000 1.374 411 I CB -0.004 38.026 38.000 0.051 0.000 1.057 411 I HN -0.050 nan 8.210 nan 0.000 0.413 412 L N 0.337 121.446 121.223 -0.190 0.000 2.044 412 L HA -0.174 4.166 4.340 0.000 0.000 0.205 412 L C 2.504 178.861 176.870 -0.855 0.000 1.075 412 L CA 1.552 56.051 54.840 -0.569 0.000 0.747 412 L CB -0.454 41.248 42.059 -0.595 0.000 0.903 412 L HN 0.058 nan 8.230 nan 0.000 0.435 413 K N -0.428 119.686 120.400 -0.477 0.000 2.063 413 K HA -0.259 4.061 4.320 0.000 0.000 0.208 413 K C 1.759 178.380 176.600 0.036 0.000 1.048 413 K CA 1.934 58.167 56.287 -0.090 0.000 0.928 413 K CB -0.334 32.190 32.500 0.040 0.000 0.713 413 K HN 0.272 nan 8.250 nan 0.000 0.442 414 D N 0.089 120.473 120.400 -0.027 0.000 2.104 414 D HA -0.198 4.442 4.640 0.000 0.000 0.194 414 D C 1.925 178.287 176.300 0.103 0.000 0.994 414 D CA 1.380 55.398 54.000 0.030 0.000 0.830 414 D CB 0.044 40.841 40.800 -0.005 0.000 0.959 414 D HN 0.273 nan 8.370 nan 0.000 0.452 415 H N -1.181 117.868 119.070 -0.035 0.000 2.321 415 H HA -0.113 4.443 4.556 0.000 0.000 0.300 415 H C 1.541 177.033 175.328 0.272 0.000 1.087 415 H CA 1.925 58.037 56.048 0.107 0.000 1.319 415 H CB -0.119 29.622 29.762 -0.035 0.000 1.379 415 H HN 0.272 nan 8.280 nan 0.000 0.501 416 W N -0.032 121.446 121.300 0.296 0.000 2.425 416 W HA -0.096 4.564 4.660 -0.000 0.000 0.277 416 W C 2.314 178.884 176.519 0.086 0.000 1.231 416 W CA 1.337 58.784 57.345 0.170 0.000 1.248 416 W CB -1.242 28.282 29.460 0.107 0.000 1.117 416 W HN 0.495 nan 8.180 nan 0.000 0.568 417 H N 0.501 119.708 119.070 0.229 0.000 2.363 417 H HA -0.095 4.460 4.556 -0.000 0.000 0.301 417 H C 2.022 177.346 175.328 -0.006 0.000 1.074 417 H CA 2.420 58.528 56.048 0.100 0.000 1.354 417 H CB 0.293 30.093 29.762 0.063 0.000 1.397 417 H HN -0.226 nan 8.280 nan 0.000 0.516 418 K N -0.121 120.285 120.400 0.010 0.000 1.984 418 K HA -0.048 4.272 4.320 0.000 0.000 0.209 418 K C 1.590 177.933 176.600 -0.429 0.000 1.046 418 K CA 1.717 57.810 56.287 -0.323 0.000 0.934 418 K CB -0.310 31.714 32.500 -0.793 0.000 0.717 418 K HN 0.266 nan 8.250 nan 0.000 0.438 419 F N -0.172 119.743 119.950 -0.058 0.000 2.776 419 F HA 0.310 4.837 4.527 0.001 0.000 0.300 419 F C 1.043 176.935 175.800 0.153 0.000 1.116 419 F CA 0.284 58.284 58.000 0.000 0.000 1.375 419 F CB 0.004 38.926 39.000 -0.130 0.000 1.109 419 F HN 0.152 nan 8.300 nan 0.000 0.585 420 G N 1.173 110.120 108.800 0.246 0.000 2.746 420 G HA2 -0.209 3.751 3.960 0.000 0.000 0.685 420 G HA3 -0.209 3.751 3.960 0.000 0.000 0.685 420 G C -0.844 174.100 174.900 0.074 0.000 1.350 420 G CA -0.994 44.157 45.100 0.086 0.000 0.837 420 G HN 0.362 nan 8.290 nan 0.000 0.564 421 R N 0.302 120.627 120.500 -0.291 0.000 2.393 421 R HA 0.507 4.847 4.340 0.000 0.000 0.310 421 R C -0.422 175.624 176.300 -0.423 0.000 0.968 421 R CA -0.749 55.042 56.100 -0.514 0.000 0.867 421 R CB 0.546 30.141 30.300 -1.174 0.000 1.124 421 R HN 0.495 nan 8.270 nan 0.000 0.450 422 N N 3.753 122.353 118.700 -0.168 0.000 2.558 422 N HA 0.172 4.912 4.740 0.000 0.000 0.233 422 N C -1.299 174.176 175.510 -0.058 0.000 1.038 422 N CA -0.188 52.895 53.050 0.055 0.000 0.934 422 N CB 0.460 39.058 38.487 0.185 0.000 1.175 422 N HN 0.353 nan 8.380 nan 0.000 0.512 423 F N 2.181 122.142 119.950 0.019 0.000 2.538 423 F HA 0.226 4.752 4.527 -0.000 0.000 0.371 423 F C 0.292 176.180 175.800 0.147 0.000 1.087 423 F CA 0.151 58.160 58.000 0.015 0.000 1.250 423 F CB 0.313 39.288 39.000 -0.042 0.000 1.110 423 F HN 0.300 nan 8.300 nan 0.000 0.570 424 F N 2.552 122.595 119.950 0.155 0.000 2.588 424 F HA 0.604 5.131 4.527 -0.000 0.000 0.310 424 F C -0.481 175.392 175.800 0.123 0.000 1.082 424 F CA -0.278 57.788 58.000 0.110 0.000 0.929 424 F CB 2.059 41.098 39.000 0.064 0.000 1.254 424 F HN 0.363 nan 8.300 nan 0.000 0.455 425 T N 4.654 118.803 114.554 -0.675 0.000 2.853 425 T HA 0.476 4.826 4.350 0.000 0.000 0.311 425 T C -2.019 172.323 174.700 -0.598 0.000 1.307 425 T CA -0.703 61.170 62.100 -0.378 0.000 1.019 425 T CB 1.606 70.405 68.868 -0.115 0.000 1.264 425 T HN 0.755 nan 8.240 nan 0.000 0.497 426 R N 2.660 123.057 120.500 -0.171 0.000 2.502 426 R HA 0.342 4.682 4.340 0.000 0.000 0.298 426 R C -1.704 174.623 176.300 0.045 0.000 1.018 426 R CA -0.486 55.540 56.100 -0.123 0.000 0.899 426 R CB 1.142 31.461 30.300 0.032 0.000 1.181 426 R HN 0.757 nan 8.270 nan 0.000 0.444 427 Y N 3.017 123.138 120.300 -0.298 0.000 2.367 427 Y HA 0.199 4.749 4.550 0.000 0.000 0.342 427 Y C -0.017 175.685 175.900 -0.330 0.000 0.979 427 Y CA -0.779 57.137 58.100 -0.307 0.000 1.161 427 Y CB 1.438 39.745 38.460 -0.254 0.000 1.155 427 Y HN 0.373 nan 8.280 nan 0.000 0.503 428 D N 3.873 124.116 120.400 -0.261 0.000 2.256 428 D HA 0.147 4.787 4.640 0.000 0.000 0.240 428 D C -1.151 174.961 176.300 -0.314 0.000 1.062 428 D CA -0.352 53.538 54.000 -0.183 0.000 0.832 428 D CB 1.391 42.137 40.800 -0.091 0.000 1.135 428 D HN 0.451 nan 8.370 nan 0.000 0.484 429 Y N 1.522 121.816 120.300 -0.009 0.000 2.717 429 Y HA 0.121 4.671 4.550 -0.000 0.000 0.329 429 Y C 1.461 177.365 175.900 0.006 0.000 1.017 429 Y CA -0.501 57.598 58.100 -0.002 0.000 1.275 429 Y CB 1.055 39.526 38.460 0.019 0.000 1.109 429 Y HN 0.328 nan 8.280 nan 0.000 0.511 430 E N 1.455 121.703 120.200 0.080 0.000 1.993 430 E HA -0.121 4.229 4.350 0.000 0.000 0.198 430 E C 0.452 177.097 176.600 0.074 0.000 0.999 430 E CA 1.212 57.653 56.400 0.068 0.000 0.850 430 E CB 0.187 29.909 29.700 0.037 0.000 0.796 430 E HN 0.418 nan 8.360 nan 0.000 0.482 431 E N 0.840 121.076 120.200 0.061 0.000 2.261 431 E HA 0.110 4.460 4.350 0.000 0.000 0.308 431 E C -0.968 175.663 176.600 0.052 0.000 1.400 431 E CA -0.080 56.351 56.400 0.052 0.000 1.542 431 E CB 0.147 29.870 29.700 0.039 0.000 1.369 431 E HN 0.009 nan 8.360 nan 0.000 0.493 432 V N 2.323 122.274 119.914 0.062 0.000 2.686 432 V HA -0.053 4.067 4.120 0.000 0.000 0.295 432 V C 0.695 176.804 176.094 0.026 0.000 1.055 432 V CA -0.349 61.979 62.300 0.046 0.000 1.050 432 V CB 0.920 32.773 31.823 0.050 0.000 0.984 432 V HN 0.460 nan 8.190 nan 0.000 0.482 433 E N 4.563 124.771 120.200 0.013 0.000 2.344 433 E HA 0.376 4.726 4.350 0.000 0.000 0.270 433 E C 0.925 177.526 176.600 0.002 0.000 1.021 433 E CA 0.373 56.777 56.400 0.008 0.000 0.887 433 E CB 1.169 30.870 29.700 0.003 0.000 0.997 433 E HN 0.635 nan 8.360 nan 0.000 0.429 434 A N 3.849 126.672 122.820 0.005 0.000 1.903 434 A HA -0.337 3.983 4.320 0.000 0.000 0.219 434 A C 2.087 179.667 177.584 -0.008 0.000 1.191 434 A CA 2.052 54.090 52.037 0.002 0.000 0.638 434 A CB -0.816 18.188 19.000 0.006 0.000 0.823 434 A HN 0.893 nan 8.150 nan 0.000 0.451 435 E N -0.979 119.215 120.200 -0.011 0.000 2.072 435 E HA -0.111 4.240 4.350 0.000 0.000 0.191 435 E C 2.192 178.775 176.600 -0.029 0.000 0.985 435 E CA 0.844 57.233 56.400 -0.018 0.000 0.801 435 E CB -0.394 29.296 29.700 -0.016 0.000 0.750 435 E HN 0.563 nan 8.360 nan 0.000 0.452 436 G N 0.898 109.680 108.800 -0.030 0.000 2.476 436 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 436 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 436 G C 1.621 176.486 174.900 -0.058 0.000 1.164 436 G CA 1.176 46.250 45.100 -0.043 0.000 0.768 436 G HN 0.407 nan 8.290 nan 0.000 0.560 437 A N 0.075 122.867 122.820 -0.047 0.000 1.898 437 A HA 0.044 4.364 4.320 0.000 0.000 0.216 437 A C 2.546 180.095 177.584 -0.057 0.000 1.181 437 A CA 2.366 54.371 52.037 -0.053 0.000 0.620 437 A CB -0.801 18.186 19.000 -0.023 0.000 0.819 437 A HN 0.304 nan 8.150 nan 0.000 0.442 438 T N -0.283 114.245 114.554 -0.042 0.000 2.821 438 T HA -0.110 4.240 4.350 0.000 0.000 0.267 438 T C 1.941 176.601 174.700 -0.066 0.000 1.046 438 T CA 1.560 63.633 62.100 -0.044 0.000 1.139 438 T CB -0.138 68.713 68.868 -0.028 0.000 0.871 438 T HN 0.617 nan 8.240 nan 0.000 0.454 439 K N 1.101 121.461 120.400 -0.066 0.000 2.002 439 K HA -0.024 4.297 4.320 0.000 0.000 0.209 439 K C 2.460 178.994 176.600 -0.109 0.000 1.048 439 K CA 1.154 57.395 56.287 -0.077 0.000 0.930 439 K CB -0.311 32.151 32.500 -0.064 0.000 0.714 439 K HN 0.224 nan 8.250 nan 0.000 0.438 440 M N 0.301 119.827 119.600 -0.123 0.000 2.089 440 M HA -0.250 4.230 4.480 0.000 0.000 0.257 440 M C 1.906 178.071 176.300 -0.225 0.000 1.071 440 M CA 1.694 56.889 55.300 -0.175 0.000 1.096 440 M CB -0.060 32.431 32.600 -0.181 0.000 1.330 440 M HN 0.269 nan 8.290 nan 0.000 0.403 441 M N 0.117 119.604 119.600 -0.188 0.000 2.099 441 M HA -0.182 4.298 4.480 0.000 0.000 0.262 441 M C 1.976 178.152 176.300 -0.206 0.000 1.067 441 M CA 1.803 56.984 55.300 -0.198 0.000 1.124 441 M CB -1.297 31.235 32.600 -0.114 0.000 1.353 441 M HN 0.261 nan 8.290 nan 0.000 0.410 442 K N 0.202 120.505 120.400 -0.161 0.000 2.057 442 K HA -0.181 4.139 4.320 0.000 0.000 0.207 442 K C 1.607 178.095 176.600 -0.187 0.000 1.049 442 K CA 1.524 57.714 56.287 -0.162 0.000 0.931 442 K CB -0.202 32.233 32.500 -0.108 0.000 0.714 442 K HN 0.261 nan 8.250 nan 0.000 0.440 443 D N 0.828 121.126 120.400 -0.171 0.000 2.117 443 D HA -0.142 4.498 4.640 0.000 0.000 0.198 443 D C 1.762 177.928 176.300 -0.223 0.000 0.982 443 D CA 0.692 54.592 54.000 -0.166 0.000 0.828 443 D CB -0.191 40.526 40.800 -0.138 0.000 0.967 443 D HN -0.010 nan 8.370 nan 0.000 0.464 444 L N 1.114 122.171 121.223 -0.277 0.000 2.056 444 L HA -0.110 4.231 4.340 0.000 0.000 0.207 444 L C 2.070 178.700 176.870 -0.400 0.000 1.078 444 L CA 1.753 56.386 54.840 -0.346 0.000 0.749 444 L CB -0.608 41.187 42.059 -0.439 0.000 0.901 444 L HN -0.008 nan 8.230 nan 0.000 0.433 445 E N -0.749 119.192 120.200 -0.432 0.000 2.051 445 E HA -0.224 4.126 4.350 0.000 0.000 0.192 445 E C 2.126 178.305 176.600 -0.701 0.000 0.991 445 E CA 1.231 57.221 56.400 -0.683 0.000 0.799 445 E CB -0.178 29.146 29.700 -0.626 0.000 0.748 445 E HN 0.567 nan 8.360 nan 0.000 0.449 446 A N 1.497 124.077 122.820 -0.400 0.000 1.883 446 A HA -0.187 4.133 4.320 0.000 0.000 0.217 446 A C 2.267 179.742 177.584 -0.181 0.000 1.186 446 A CA 1.504 53.408 52.037 -0.222 0.000 0.624 446 A CB -0.872 18.042 19.000 -0.142 0.000 0.822 446 A HN 0.484 nan 8.150 nan 0.000 0.444 447 L N -1.287 119.788 121.223 -0.246 0.000 2.046 447 L HA -0.192 4.148 4.340 0.000 0.000 0.208 447 L C 2.553 179.140 176.870 -0.471 0.000 1.077 447 L CA 2.088 56.765 54.840 -0.271 0.000 0.747 447 L CB -0.236 41.655 42.059 -0.280 0.000 0.896 447 L HN 0.431 nan 8.230 nan 0.000 0.432 448 M N -1.106 118.138 119.600 -0.594 0.000 2.175 448 M HA -0.153 4.327 4.480 0.000 0.000 0.264 448 M C 1.597 177.956 176.300 0.098 0.000 1.063 448 M CA 1.358 56.294 55.300 -0.606 0.000 1.119 448 M CB -0.119 32.283 32.600 -0.331 0.000 1.377 448 M HN 0.195 nan 8.290 nan 0.000 0.415 449 F N 0.627 120.505 119.950 -0.122 0.000 2.802 449 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 449 F C 1.078 176.887 175.800 0.016 0.000 1.168 449 F CA -0.364 57.623 58.000 -0.021 0.000 1.433 449 F CB -1.153 37.832 39.000 -0.025 0.000 1.115 449 F HN 0.111 nan 8.300 nan 0.000 0.582 450 D N 1.519 122.037 120.400 0.195 0.000 2.389 450 D HA -0.036 4.604 4.640 0.000 0.000 0.247 450 D C 1.629 178.034 176.300 0.174 0.000 1.128 450 D CA -0.254 53.838 54.000 0.154 0.000 0.884 450 D CB 1.123 41.999 40.800 0.127 0.000 1.194 450 D HN 0.070 nan 8.370 nan 0.000 0.441 451 R N 2.267 122.838 120.500 0.119 0.000 2.154 451 R HA -0.169 4.171 4.340 0.000 0.000 0.248 451 R C 1.161 177.527 176.300 0.110 0.000 1.155 451 R CA 1.634 57.793 56.100 0.097 0.000 0.979 451 R CB -1.378 28.959 30.300 0.062 0.000 0.869 451 R HN 0.336 nan 8.270 nan 0.000 0.452 452 S N -0.740 115.035 115.700 0.125 0.000 2.605 452 S HA 0.113 4.583 4.470 0.000 0.000 0.217 452 S C 1.378 176.069 174.600 0.152 0.000 0.958 452 S CA -0.412 57.853 58.200 0.109 0.000 0.919 452 S CB -0.471 62.777 63.200 0.080 0.000 0.780 452 S HN 0.341 nan 8.310 nan 0.000 0.507 453 F N 2.381 122.373 119.950 0.069 0.000 2.206 453 F HA 0.167 4.694 4.527 0.001 0.000 0.298 453 F C 0.730 176.591 175.800 0.100 0.000 1.090 453 F CA 0.376 58.434 58.000 0.096 0.000 1.323 453 F CB 0.094 39.171 39.000 0.130 0.000 1.028 453 F HN -0.049 nan 8.300 nan 0.000 0.492 454 V N 1.622 121.595 119.914 0.098 0.000 2.485 454 V HA 0.289 4.409 4.120 0.000 0.000 0.287 454 V C 0.960 177.037 176.094 -0.028 0.000 1.022 454 V CA 1.181 63.491 62.300 0.016 0.000 1.067 454 V CB 0.084 31.953 31.823 0.076 0.000 0.967 454 V HN 0.660 nan 8.190 nan 0.000 0.479 455 G N 4.572 113.337 108.800 -0.058 0.000 2.278 455 G HA2 -0.213 3.747 3.960 0.000 0.000 0.210 455 G HA3 -0.213 3.747 3.960 0.000 0.000 0.210 455 G C 0.346 175.193 174.900 -0.087 0.000 1.000 455 G CA 0.027 45.102 45.100 -0.041 0.000 0.635 455 G HN 0.804 nan 8.290 nan 0.000 0.495 456 K N 1.838 122.125 120.400 -0.188 0.000 2.430 456 K HA 0.423 4.743 4.320 0.000 0.000 0.280 456 K C 0.545 176.972 176.600 -0.288 0.000 1.063 456 K CA 0.380 56.487 56.287 -0.299 0.000 1.071 456 K CB 0.179 32.375 32.500 -0.506 0.000 0.899 456 K HN 0.443 nan 8.250 nan 0.000 0.473 457 Q N 2.693 122.327 119.800 -0.277 0.000 2.260 457 Q HA 0.491 4.832 4.340 0.000 0.000 0.242 457 Q C -1.044 174.720 176.000 -0.394 0.000 0.932 457 Q CA -0.071 55.621 55.803 -0.184 0.000 0.891 457 Q CB 0.784 29.465 28.738 -0.096 0.000 1.222 457 Q HN 0.537 nan 8.270 nan 0.000 0.453 458 F N -0.475 119.507 119.950 0.053 0.000 2.626 458 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 458 F C -0.455 175.379 175.800 0.057 0.000 1.088 458 F CA -0.610 57.426 58.000 0.060 0.000 0.949 458 F CB 2.306 41.354 39.000 0.079 0.000 1.322 458 F HN 0.599 nan 8.300 nan 0.000 0.461 459 S N -0.091 115.767 115.700 0.263 0.000 2.567 459 S HA 0.805 5.275 4.470 0.000 0.000 0.270 459 S C -0.721 173.952 174.600 0.122 0.000 1.152 459 S CA -0.198 58.096 58.200 0.157 0.000 0.835 459 S CB 1.589 64.827 63.200 0.063 0.000 1.115 459 S HN 1.278 nan 8.310 nan 0.000 0.459 460 A N 0.626 123.498 122.820 0.087 0.000 2.716 460 A HA 0.624 4.944 4.320 0.000 0.000 0.252 460 A C 0.419 178.018 177.584 0.027 0.000 1.144 460 A CA 0.045 52.115 52.037 0.055 0.000 0.995 460 A CB -0.153 18.876 19.000 0.048 0.000 1.252 460 A HN 0.713 nan 8.150 nan 0.000 0.593 461 N N -1.307 117.402 118.700 0.015 0.000 3.595 461 N HA -0.055 4.685 4.740 0.000 0.000 0.334 461 N C 0.433 175.931 175.510 -0.021 0.000 1.039 461 N CA 0.641 53.688 53.050 -0.005 0.000 0.837 461 N CB -0.564 37.916 38.487 -0.011 0.000 3.580 461 N HN 0.078 nan 8.380 nan 0.000 0.790 462 D N 0.967 121.345 120.400 -0.037 0.000 2.077 462 D HA -0.002 4.639 4.640 0.000 0.000 0.197 462 D C 0.159 176.403 176.300 -0.093 0.000 0.983 462 D CA 1.182 55.149 54.000 -0.056 0.000 0.841 462 D CB 0.119 40.885 40.800 -0.056 0.000 0.992 462 D HN 0.203 nan 8.370 nan 0.000 0.450 463 K N 0.211 120.529 120.400 -0.137 0.000 2.436 463 K HA 0.155 4.475 4.320 0.000 0.000 0.282 463 K C -1.123 175.265 176.600 -0.352 0.000 1.044 463 K CA -0.296 55.815 56.287 -0.294 0.000 1.028 463 K CB 0.764 33.023 32.500 -0.401 0.000 0.919 463 K HN 0.005 nan 8.250 nan 0.000 0.474 464 V N 5.891 125.588 119.914 -0.362 0.000 2.439 464 V HA 0.227 4.347 4.120 0.000 0.000 0.282 464 V C -0.763 175.083 176.094 -0.413 0.000 1.039 464 V CA -0.635 61.524 62.300 -0.236 0.000 0.913 464 V CB 0.633 32.385 31.823 -0.118 0.000 0.983 464 V HN 0.554 nan 8.190 nan 0.000 0.460 465 Y N 1.602 121.843 120.300 -0.098 0.000 2.352 465 Y HA 0.536 5.086 4.550 0.001 0.000 0.339 465 Y C 0.628 176.559 175.900 0.051 0.000 0.992 465 Y CA -0.622 57.363 58.100 -0.191 0.000 1.100 465 Y CB 2.087 40.081 38.460 -0.777 0.000 1.192 465 Y HN 0.528 nan 8.280 nan 0.000 0.458 466 T N 3.416 118.155 114.554 0.307 0.000 2.772 466 T HA 0.294 4.644 4.350 0.000 0.000 0.288 466 T C -0.385 174.578 174.700 0.439 0.000 0.994 466 T CA -0.696 61.580 62.100 0.294 0.000 0.951 466 T CB 0.624 69.574 68.868 0.137 0.000 0.933 466 T HN 0.315 nan 8.240 nan 0.000 0.447 467 V N 4.222 124.361 119.914 0.375 0.000 2.475 467 V HA 0.009 4.129 4.120 0.000 0.000 0.292 467 V C 1.572 177.705 176.094 0.066 0.000 1.003 467 V CA 0.532 62.919 62.300 0.146 0.000 1.120 467 V CB 0.238 31.978 31.823 -0.139 0.000 0.937 467 V HN 0.955 nan 8.190 nan 0.000 0.476 468 E N 4.141 124.380 120.200 0.065 0.000 2.166 468 E HA 0.090 4.440 4.350 0.000 0.000 0.192 468 E C 0.808 177.434 176.600 0.043 0.000 0.967 468 E CA 0.352 56.788 56.400 0.060 0.000 0.840 468 E CB 0.521 30.269 29.700 0.080 0.000 0.795 468 E HN 0.667 nan 8.360 nan 0.000 0.470 469 K N -0.343 120.076 120.400 0.031 0.000 2.543 469 K HA 0.560 4.880 4.320 0.000 0.000 0.255 469 K C -2.038 174.615 176.600 0.088 0.000 0.934 469 K CA -0.512 55.812 56.287 0.061 0.000 0.810 469 K CB 2.128 34.661 32.500 0.056 0.000 1.315 469 K HN 0.006 nan 8.250 nan 0.000 0.433 470 A N 3.291 126.213 122.820 0.171 0.000 2.375 470 A HA 0.634 4.954 4.320 0.000 0.000 0.295 470 A C -1.617 176.130 177.584 0.272 0.000 1.066 470 A CA -0.432 51.755 52.037 0.251 0.000 0.722 470 A CB 1.028 20.303 19.000 0.458 0.000 1.206 470 A HN 0.909 nan 8.150 nan 0.000 0.435 471 D N 1.079 121.648 120.400 0.281 0.000 2.825 471 D HA 0.333 4.973 4.640 0.000 0.000 0.327 471 D C -1.288 175.248 176.300 0.393 0.000 1.277 471 D CA -0.540 53.675 54.000 0.357 0.000 0.950 471 D CB 0.740 41.642 40.800 0.170 0.000 1.438 471 D HN 0.189 nan 8.370 nan 0.000 0.526 472 N N 0.027 118.973 118.700 0.410 0.000 2.479 472 N HA 0.284 5.024 4.740 0.000 0.000 0.261 472 N C -1.445 174.219 175.510 0.256 0.000 0.979 472 N CA -0.635 52.608 53.050 0.323 0.000 0.930 472 N CB 0.186 38.892 38.487 0.366 0.000 1.172 472 N HN 0.371 nan 8.380 nan 0.000 0.499 473 F N 2.361 122.369 119.950 0.097 0.000 2.593 473 F HA 0.037 4.564 4.527 0.000 0.000 0.393 473 F C 0.708 176.530 175.800 0.038 0.000 1.037 473 F CA 0.540 58.574 58.000 0.057 0.000 1.195 473 F CB 0.398 39.410 39.000 0.020 0.000 1.034 473 F HN 0.437 nan 8.300 nan 0.000 0.552 474 E N 6.247 126.066 120.200 -0.636 0.000 2.210 474 E HA 0.224 4.574 4.350 0.000 0.000 0.266 474 E C -2.025 174.090 176.600 -0.808 0.000 0.883 474 E CA -0.913 55.150 56.400 -0.561 0.000 0.761 474 E CB 1.507 31.045 29.700 -0.270 0.000 1.156 474 E HN 0.686 nan 8.360 nan 0.000 0.412 475 Y N 3.177 123.008 120.300 -0.781 0.000 2.361 475 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 475 Y C -1.374 174.267 175.900 -0.431 0.000 0.965 475 Y CA -0.747 57.026 58.100 -0.544 0.000 1.091 475 Y CB 1.179 39.401 38.460 -0.398 0.000 1.182 475 Y HN 0.585 nan 8.280 nan 0.000 0.450 476 H N 3.853 122.614 119.070 -0.515 0.000 2.638 476 H HA 0.188 4.744 4.556 0.000 0.000 0.303 476 H C -0.667 174.342 175.328 -0.532 0.000 1.034 476 H CA -0.968 54.873 56.048 -0.344 0.000 1.225 476 H CB 0.675 30.300 29.762 -0.227 0.000 1.394 476 H HN 0.573 nan 8.280 nan 0.000 0.477 477 D N 4.124 124.397 120.400 -0.211 0.000 2.450 477 D HA -0.031 4.609 4.640 0.000 0.000 0.247 477 D C -1.466 174.795 176.300 -0.064 0.000 1.162 477 D CA -1.100 52.852 54.000 -0.081 0.000 0.879 477 D CB 1.413 42.316 40.800 0.172 0.000 1.163 477 D HN 0.338 nan 8.370 nan 0.000 0.472 478 P HA -0.050 nan 4.420 nan 0.000 0.222 478 P C 1.383 178.673 177.300 -0.016 0.000 1.153 478 P CA 0.147 63.223 63.100 -0.039 0.000 0.798 478 P CB 0.512 32.191 31.700 -0.036 0.000 0.796 479 V N 1.318 121.230 119.914 -0.005 0.000 2.326 479 V HA -0.128 3.992 4.120 0.000 0.000 0.237 479 V C 1.746 177.838 176.094 -0.002 0.000 1.044 479 V CA 2.281 64.578 62.300 -0.006 0.000 1.035 479 V CB -1.218 30.599 31.823 -0.010 0.000 0.675 479 V HN 0.179 nan 8.190 nan 0.000 0.470 480 D N -0.072 120.329 120.400 0.002 0.000 2.340 480 D HA 0.173 4.813 4.640 0.000 0.000 0.220 480 D C 1.552 177.856 176.300 0.008 0.000 1.039 480 D CA 0.820 54.821 54.000 0.000 0.000 0.866 480 D CB 0.039 40.832 40.800 -0.011 0.000 0.913 480 D HN 0.505 nan 8.370 nan 0.000 0.523 481 G N 0.420 109.227 108.800 0.011 0.000 2.196 481 G HA2 -0.351 3.610 3.960 0.000 0.000 0.268 481 G HA3 -0.351 3.610 3.960 0.000 0.000 0.268 481 G C 0.556 175.473 174.900 0.028 0.000 0.975 481 G CA 0.795 45.903 45.100 0.013 0.000 0.648 481 G HN 0.908 nan 8.290 nan 0.000 0.538 482 S N -1.071 114.651 115.700 0.037 0.000 2.576 482 S HA 0.505 4.975 4.470 0.000 0.000 0.272 482 S C 0.147 174.776 174.600 0.048 0.000 1.352 482 S CA 0.129 58.358 58.200 0.048 0.000 1.021 482 S CB 2.119 65.350 63.200 0.052 0.000 0.887 482 S HN 1.070 nan 8.310 nan 0.000 0.542 483 V N 2.673 122.600 119.914 0.022 0.000 2.304 483 V HA 0.309 4.429 4.120 0.000 0.000 0.278 483 V C -0.136 175.921 176.094 -0.061 0.000 1.018 483 V CA -0.629 61.623 62.300 -0.079 0.000 0.814 483 V CB 0.892 32.673 31.823 -0.070 0.000 1.021 483 V HN 0.948 nan 8.190 nan 0.000 0.440 484 S N 5.458 121.141 115.700 -0.029 0.000 2.411 484 S HA 0.355 4.825 4.470 0.000 0.000 0.304 484 S C 0.160 174.712 174.600 -0.079 0.000 1.098 484 S CA -0.381 57.833 58.200 0.023 0.000 1.068 484 S CB 0.153 63.441 63.200 0.147 0.000 1.032 484 S HN 0.617 nan 8.310 nan 0.000 0.511 485 K N 2.182 122.557 120.400 -0.042 0.000 2.090 485 K HA 0.305 4.625 4.320 0.000 0.000 0.249 485 K C 0.252 176.866 176.600 0.024 0.000 0.995 485 K CA -0.781 55.485 56.287 -0.036 0.000 0.914 485 K CB 0.312 32.803 32.500 -0.014 0.000 1.057 485 K HN 0.418 nan 8.250 nan 0.000 0.462 486 N N 1.551 120.280 118.700 0.049 0.000 2.727 486 N HA -0.166 4.574 4.740 0.000 0.000 0.249 486 N C -0.055 175.520 175.510 0.108 0.000 1.048 486 N CA 0.386 53.486 53.050 0.084 0.000 0.714 486 N CB -0.530 37.998 38.487 0.067 0.000 0.959 486 N HN 0.467 nan 8.380 nan 0.000 0.544 487 Q N -0.629 119.261 119.800 0.149 0.000 2.451 487 Q HA 0.283 4.623 4.340 0.000 0.000 0.206 487 Q C 1.076 177.188 176.000 0.187 0.000 0.947 487 Q CA 1.176 57.095 55.803 0.193 0.000 0.937 487 Q CB 0.483 29.417 28.738 0.326 0.000 1.025 487 Q HN 0.587 nan 8.270 nan 0.000 0.511 488 G N -0.129 108.789 108.800 0.197 0.000 2.322 488 G HA2 0.126 4.086 3.960 0.000 0.000 0.289 488 G HA3 0.126 4.086 3.960 0.000 0.000 0.289 488 G C -1.591 173.424 174.900 0.192 0.000 1.687 488 G CA -1.022 44.181 45.100 0.172 0.000 0.944 488 G HN 0.041 nan 8.290 nan 0.000 0.718 489 L N 1.269 122.609 121.223 0.195 0.000 2.290 489 L HA 0.642 4.982 4.340 0.000 0.000 0.284 489 L C 0.569 177.569 176.870 0.216 0.000 1.078 489 L CA -0.574 54.384 54.840 0.197 0.000 0.815 489 L CB 1.078 43.230 42.059 0.155 0.000 1.162 489 L HN 0.556 nan 8.230 nan 0.000 0.435 490 R N 4.043 124.650 120.500 0.179 0.000 2.534 490 R HA 0.666 5.006 4.340 0.000 0.000 0.301 490 R C -1.535 174.817 176.300 0.088 0.000 0.961 490 R CA -0.755 55.413 56.100 0.114 0.000 0.871 490 R CB 1.690 32.033 30.300 0.073 0.000 1.170 490 R HN 0.272 nan 8.270 nan 0.000 0.446 491 L N 4.124 125.342 121.223 -0.008 0.000 2.294 491 L HA 0.460 4.801 4.340 0.000 0.000 0.283 491 L C -0.754 175.860 176.870 -0.427 0.000 1.015 491 L CA -0.190 54.547 54.840 -0.171 0.000 0.831 491 L CB 1.274 43.190 42.059 -0.238 0.000 1.217 491 L HN 0.590 nan 8.230 nan 0.000 0.420 492 I N 3.862 124.245 120.570 -0.313 0.000 2.321 492 I HA 0.337 4.507 4.170 0.000 0.000 0.291 492 I C -0.436 175.522 176.117 -0.266 0.000 0.998 492 I CA -0.237 60.930 61.300 -0.223 0.000 1.227 492 I CB 0.622 38.597 38.000 -0.042 0.000 1.368 492 I HN 0.263 nan 8.210 nan 0.000 0.466 493 F N 3.654 123.674 119.950 0.116 0.000 2.377 493 F HA 0.406 4.934 4.527 0.001 0.000 0.328 493 F C 1.415 177.293 175.800 0.131 0.000 1.094 493 F CA -0.630 57.459 58.000 0.149 0.000 1.093 493 F CB 1.241 40.381 39.000 0.232 0.000 1.214 493 F HN 0.501 nan 8.300 nan 0.000 0.518 494 A N 0.801 123.816 122.820 0.325 0.000 2.272 494 A HA -0.141 4.179 4.320 0.000 0.000 0.213 494 A C 1.499 179.185 177.584 0.170 0.000 1.183 494 A CA 1.630 53.782 52.037 0.193 0.000 0.719 494 A CB -1.003 18.086 19.000 0.148 0.000 0.771 494 A HN 0.773 nan 8.150 nan 0.000 0.484 495 D N -3.158 117.379 120.400 0.229 0.000 2.398 495 D HA 0.265 4.905 4.640 0.000 0.000 0.210 495 D C 1.104 177.524 176.300 0.201 0.000 1.094 495 D CA 0.936 55.052 54.000 0.194 0.000 0.839 495 D CB -0.136 40.777 40.800 0.188 0.000 0.963 495 D HN 0.679 nan 8.370 nan 0.000 0.506 496 G N 0.239 109.152 108.800 0.188 0.000 2.195 496 G HA2 -0.241 3.719 3.960 0.000 0.000 0.224 496 G HA3 -0.241 3.719 3.960 0.000 0.000 0.224 496 G C 0.355 175.380 174.900 0.208 0.000 0.990 496 G CA 0.147 45.314 45.100 0.111 0.000 0.639 496 G HN 0.393 nan 8.290 nan 0.000 0.514 497 S N 0.245 116.147 115.700 0.337 0.000 2.614 497 S HA 0.785 5.255 4.470 0.000 0.000 0.265 497 S C 0.476 175.287 174.600 0.351 0.000 1.303 497 S CA 0.020 58.435 58.200 0.357 0.000 1.000 497 S CB 1.118 64.552 63.200 0.390 0.000 0.935 497 S HN 0.591 nan 8.310 nan 0.000 0.551 498 R N 0.317 120.969 120.500 0.252 0.000 2.643 498 R HA 0.534 4.874 4.340 0.000 0.000 0.269 498 R C -1.501 174.841 176.300 0.070 0.000 1.037 498 R CA -0.518 55.658 56.100 0.126 0.000 0.894 498 R CB 1.435 31.767 30.300 0.055 0.000 1.238 498 R HN 0.474 nan 8.270 nan 0.000 0.459 499 I N 3.070 123.632 120.570 -0.014 0.000 2.465 499 I HA 0.481 4.651 4.170 0.000 0.000 0.291 499 I C -0.753 175.279 176.117 -0.142 0.000 1.014 499 I CA -0.754 60.480 61.300 -0.110 0.000 1.093 499 I CB 1.875 39.815 38.000 -0.100 0.000 1.267 499 I HN 0.378 nan 8.210 nan 0.000 0.431 500 I N 5.686 126.137 120.570 -0.199 0.000 2.545 500 I HA 0.439 4.610 4.170 0.000 0.000 0.292 500 I C -1.143 174.882 176.117 -0.153 0.000 1.040 500 I CA -0.296 60.971 61.300 -0.055 0.000 1.068 500 I CB 1.957 39.986 38.000 0.049 0.000 1.251 500 I HN 0.264 nan 8.210 nan 0.000 0.424 501 F N 4.456 124.484 119.950 0.130 0.000 2.507 501 F HA 0.672 5.199 4.527 0.000 0.000 0.325 501 F C 0.019 175.898 175.800 0.132 0.000 1.116 501 F CA -0.596 57.465 58.000 0.101 0.000 0.930 501 F CB 1.747 40.760 39.000 0.022 0.000 1.146 501 F HN 0.165 nan 8.300 nan 0.000 0.447 502 R N 2.593 123.285 120.500 0.320 0.000 2.574 502 R HA 0.484 4.825 4.340 0.000 0.000 0.288 502 R C -1.654 174.757 176.300 0.185 0.000 1.004 502 R CA -1.150 55.103 56.100 0.255 0.000 0.895 502 R CB 2.543 33.035 30.300 0.320 0.000 1.191 502 R HN 0.500 nan 8.270 nan 0.000 0.444 503 L N 3.688 124.993 121.223 0.138 0.000 2.397 503 L HA 0.183 4.524 4.340 0.000 0.000 0.263 503 L C 1.160 178.090 176.870 0.099 0.000 1.136 503 L CA 0.282 55.182 54.840 0.102 0.000 1.019 503 L CB 0.619 42.718 42.059 0.065 0.000 1.352 503 L HN 0.783 nan 8.230 nan 0.000 0.420 504 S N 1.659 117.426 115.700 0.112 0.000 2.353 504 S HA -0.036 4.434 4.470 0.000 0.000 0.222 504 S C 1.147 175.797 174.600 0.084 0.000 1.035 504 S CA 0.602 58.866 58.200 0.106 0.000 1.025 504 S CB -0.883 62.386 63.200 0.116 0.000 0.902 504 S HN 0.643 nan 8.310 nan 0.000 0.440 505 G N 1.079 109.925 108.800 0.076 0.000 2.530 505 G HA2 0.444 4.404 3.960 0.000 0.000 0.313 505 G HA3 0.444 4.404 3.960 0.000 0.000 0.313 505 G C 0.473 175.405 174.900 0.053 0.000 0.971 505 G CA -0.155 44.982 45.100 0.061 0.000 1.237 505 G HN 0.396 nan 8.290 nan 0.000 0.446 506 T N 1.469 116.052 114.554 0.048 0.000 2.896 506 T HA 0.167 4.517 4.350 0.000 0.000 0.263 506 T C 1.360 176.077 174.700 0.029 0.000 1.050 506 T CA 0.921 63.044 62.100 0.039 0.000 1.140 506 T CB 0.314 69.205 68.868 0.038 0.000 0.877 506 T HN 0.582 nan 8.240 nan 0.000 0.457 507 G N -0.303 108.514 108.800 0.029 0.000 2.658 507 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 507 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 507 G C -0.716 174.198 174.900 0.023 0.000 1.320 507 G CA 0.007 45.121 45.100 0.023 0.000 0.933 507 G HN 0.514 nan 8.290 nan 0.000 0.476 508 S N -2.170 113.542 115.700 0.019 0.000 3.983 508 S HA 0.267 4.737 4.470 0.000 0.000 0.609 508 S C 1.409 176.019 174.600 0.016 0.000 0.797 508 S CA 0.686 58.896 58.200 0.017 0.000 1.096 508 S CB -0.909 62.303 63.200 0.019 0.000 0.780 508 S HN 2.369 nan 8.310 nan 0.000 0.845 509 A N 1.013 123.841 122.820 0.014 0.000 1.930 509 A HA 0.412 4.732 4.320 0.000 0.000 0.217 509 A C 1.561 179.155 177.584 0.016 0.000 1.175 509 A CA 1.840 53.884 52.037 0.012 0.000 0.627 509 A CB -1.377 17.630 19.000 0.011 0.000 0.815 509 A HN 1.918 nan 8.150 nan 0.000 0.443 510 G N -1.292 107.520 108.800 0.020 0.000 2.377 510 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 510 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 510 G C -0.455 174.463 174.900 0.031 0.000 1.150 510 G CA 0.333 45.449 45.100 0.027 0.000 0.847 510 G HN 0.897 nan 8.290 nan 0.000 0.501 511 A N 1.298 124.140 122.820 0.037 0.000 2.498 511 A HA 0.880 5.200 4.320 0.000 0.000 0.298 511 A C -0.266 177.354 177.584 0.060 0.000 1.075 511 A CA -0.649 51.414 52.037 0.043 0.000 0.714 511 A CB 1.883 20.902 19.000 0.032 0.000 1.299 511 A HN 0.693 nan 8.150 nan 0.000 0.407 512 T N 1.921 116.518 114.554 0.071 0.000 2.809 512 T HA 0.527 4.877 4.350 0.000 0.000 0.284 512 T C -0.453 174.313 174.700 0.109 0.000 0.992 512 T CA 0.040 62.196 62.100 0.093 0.000 0.957 512 T CB 0.484 69.404 68.868 0.088 0.000 0.942 512 T HN 0.434 nan 8.240 nan 0.000 0.439 513 I N 4.044 124.705 120.570 0.151 0.000 2.315 513 I HA 0.390 4.560 4.170 0.000 0.000 0.291 513 I C 0.414 176.655 176.117 0.206 0.000 1.006 513 I CA -0.705 60.699 61.300 0.173 0.000 1.265 513 I CB 0.860 38.943 38.000 0.138 0.000 1.387 513 I HN 0.335 nan 8.210 nan 0.000 0.475 514 R N 6.426 126.978 120.500 0.086 0.000 2.343 514 R HA 0.564 4.904 4.340 0.000 0.000 0.320 514 R C -1.221 174.916 176.300 -0.272 0.000 0.956 514 R CA -0.977 55.034 56.100 -0.149 0.000 0.836 514 R CB 2.127 32.265 30.300 -0.270 0.000 1.151 514 R HN 0.361 nan 8.270 nan 0.000 0.450 515 L N 3.793 124.838 121.223 -0.296 0.000 2.298 515 L HA 0.413 4.753 4.340 0.000 0.000 0.284 515 L C -1.564 174.999 176.870 -0.513 0.000 1.013 515 L CA -0.713 53.914 54.840 -0.356 0.000 0.824 515 L CB 0.760 42.730 42.059 -0.148 0.000 1.221 515 L HN 0.452 nan 8.230 nan 0.000 0.418 516 Y N 6.007 126.137 120.300 -0.284 0.000 2.331 516 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 516 Y C -0.119 175.543 175.900 -0.397 0.000 0.976 516 Y CA -1.049 56.857 58.100 -0.323 0.000 1.137 516 Y CB 1.306 39.702 38.460 -0.106 0.000 1.172 516 Y HN 0.303 nan 8.280 nan 0.000 0.478 517 I N 3.548 123.876 120.570 -0.403 0.000 2.355 517 I HA 0.193 4.363 4.170 0.000 0.000 0.288 517 I C -0.724 175.261 176.117 -0.220 0.000 0.999 517 I CA -0.655 60.459 61.300 -0.310 0.000 1.163 517 I CB 1.368 39.150 38.000 -0.363 0.000 1.316 517 I HN 0.625 nan 8.210 nan 0.000 0.454 518 D N 4.704 125.118 120.400 0.024 0.000 2.453 518 D HA 0.228 4.868 4.640 0.000 0.000 0.238 518 D C -0.702 175.717 176.300 0.198 0.000 1.088 518 D CA -0.064 54.073 54.000 0.229 0.000 0.854 518 D CB 1.358 42.348 40.800 0.317 0.000 1.076 518 D HN 0.384 nan 8.370 nan 0.000 0.533 519 S N 4.324 120.160 115.700 0.226 0.000 2.498 519 S HA 0.254 4.724 4.470 0.000 0.000 0.324 519 S C -1.110 173.694 174.600 0.339 0.000 1.071 519 S CA -0.681 57.669 58.200 0.249 0.000 1.113 519 S CB 0.019 63.320 63.200 0.168 0.000 0.976 519 S HN 0.418 nan 8.310 nan 0.000 0.462 520 Y N 4.516 124.941 120.300 0.208 0.000 2.452 520 Y HA 0.432 4.981 4.550 -0.000 0.000 0.348 520 Y C 0.158 176.160 175.900 0.170 0.000 0.985 520 Y CA -0.166 58.035 58.100 0.170 0.000 1.214 520 Y CB 0.480 39.021 38.460 0.136 0.000 1.136 520 Y HN 0.504 nan 8.280 nan 0.000 0.523 521 E N 5.490 125.448 120.200 -0.403 0.000 2.129 521 E HA 0.148 4.498 4.350 0.000 0.000 0.268 521 E C -0.137 176.122 176.600 -0.569 0.000 0.900 521 E CA -0.439 55.782 56.400 -0.299 0.000 0.755 521 E CB 1.904 31.659 29.700 0.091 0.000 1.117 521 E HN 0.636 nan 8.360 nan 0.000 0.410 522 K N 2.127 122.274 120.400 -0.422 0.000 2.354 522 K HA 0.022 4.342 4.320 0.000 0.000 0.194 522 K C -0.068 176.456 176.600 -0.126 0.000 1.038 522 K CA -0.005 56.120 56.287 -0.271 0.000 1.052 522 K CB 0.248 32.710 32.500 -0.063 0.000 0.861 522 K HN 0.258 nan 8.250 nan 0.000 0.535 523 D N 0.824 121.173 120.400 -0.085 0.000 2.363 523 D HA -0.011 4.629 4.640 0.000 0.000 0.263 523 D C 0.170 176.455 176.300 -0.025 0.000 1.258 523 D CA 0.463 54.438 54.000 -0.043 0.000 0.907 523 D CB 0.132 40.917 40.800 -0.024 0.000 1.107 523 D HN 0.219 nan 8.370 nan 0.000 0.495 524 N N 2.760 121.443 118.700 -0.028 0.000 2.513 524 N HA -0.175 4.565 4.740 0.000 0.000 0.187 524 N C 1.135 176.681 175.510 0.060 0.000 1.056 524 N CA 0.599 53.658 53.050 0.015 0.000 0.907 524 N CB 0.223 38.707 38.487 -0.005 0.000 0.954 524 N HN 0.472 nan 8.380 nan 0.000 0.445 525 A N 1.221 124.065 122.820 0.041 0.000 1.984 525 A HA 0.006 4.327 4.320 0.000 0.000 0.214 525 A C 1.980 179.595 177.584 0.052 0.000 1.173 525 A CA 0.743 52.808 52.037 0.047 0.000 0.673 525 A CB 0.156 19.173 19.000 0.028 0.000 0.830 525 A HN 0.113 nan 8.150 nan 0.000 0.453 526 K N 0.076 120.504 120.400 0.046 0.000 2.323 526 K HA 0.130 4.450 4.320 0.000 0.000 0.197 526 K C 1.656 178.347 176.600 0.151 0.000 1.043 526 K CA 0.867 57.192 56.287 0.064 0.000 0.997 526 K CB -0.190 32.329 32.500 0.031 0.000 0.807 526 K HN 0.734 nan 8.250 nan 0.000 0.497 527 I N -0.862 119.771 120.570 0.105 0.000 2.657 527 I HA -0.173 3.997 4.170 0.000 0.000 0.261 527 I C 0.774 176.894 176.117 0.006 0.000 1.212 527 I CA 1.327 62.633 61.300 0.010 0.000 1.453 527 I CB -0.196 37.781 38.000 -0.038 0.000 1.092 527 I HN 0.015 nan 8.210 nan 0.000 0.452 528 N N 1.440 120.228 118.700 0.147 0.000 2.279 528 N HA 0.145 4.885 4.740 0.000 0.000 0.226 528 N C 0.068 175.692 175.510 0.191 0.000 1.126 528 N CA 0.019 53.185 53.050 0.193 0.000 0.846 528 N CB 0.359 38.974 38.487 0.214 0.000 1.050 528 N HN 0.536 nan 8.380 nan 0.000 0.502 529 Q N 0.267 120.193 119.800 0.209 0.000 2.162 529 Q HA 0.116 4.456 4.340 0.000 0.000 0.197 529 Q C -0.090 176.002 176.000 0.153 0.000 1.013 529 Q CA -0.255 55.623 55.803 0.126 0.000 1.040 529 Q CB 0.828 29.570 28.738 0.007 0.000 1.114 529 Q HN 0.124 nan 8.270 nan 0.000 0.547 530 D N 1.465 121.902 120.400 0.062 0.000 2.343 530 D HA 0.051 4.691 4.640 0.000 0.000 0.255 530 D C -1.603 174.703 176.300 0.010 0.000 1.187 530 D CA -1.638 52.402 54.000 0.067 0.000 0.875 530 D CB 1.120 41.936 40.800 0.026 0.000 1.136 530 D HN 0.086 nan 8.370 nan 0.000 0.469 531 P HA -0.182 nan 4.420 nan 0.000 0.216 531 P C 1.161 178.427 177.300 -0.056 0.000 1.150 531 P CA 1.039 64.192 63.100 0.090 0.000 0.843 531 P CB 0.452 32.352 31.700 0.334 0.000 0.787 532 Q N -0.424 119.368 119.800 -0.013 0.000 2.119 532 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 532 Q C 2.337 178.294 176.000 -0.071 0.000 0.972 532 Q CA 0.975 56.765 55.803 -0.022 0.000 0.847 532 Q CB -1.223 27.522 28.738 0.011 0.000 0.903 532 Q HN 0.180 nan 8.270 nan 0.000 0.433 533 V N 0.875 120.735 119.914 -0.090 0.000 2.358 533 V HA -0.238 3.882 4.120 0.000 0.000 0.246 533 V C 2.237 178.220 176.094 -0.185 0.000 1.047 533 V CA 1.409 63.643 62.300 -0.109 0.000 1.035 533 V CB -0.438 31.331 31.823 -0.091 0.000 0.658 533 V HN 0.318 nan 8.190 nan 0.000 0.452 534 M N -0.870 118.530 119.600 -0.333 0.000 2.288 534 M HA 0.027 4.507 4.480 0.000 0.000 0.266 534 M C 2.045 178.133 176.300 -0.355 0.000 1.072 534 M CA 1.546 56.554 55.300 -0.487 0.000 1.132 534 M CB -0.946 30.961 32.600 -1.155 0.000 1.386 534 M HN 0.276 nan 8.290 nan 0.000 0.432 535 L N -0.288 120.768 121.223 -0.279 0.000 2.418 535 L HA 0.040 4.380 4.340 0.000 0.000 0.218 535 L C 2.648 179.423 176.870 -0.158 0.000 1.125 535 L CA 0.212 54.940 54.840 -0.188 0.000 0.835 535 L CB -0.765 41.201 42.059 -0.155 0.000 0.953 535 L HN 0.210 nan 8.230 nan 0.000 0.454 536 A N 1.226 123.971 122.820 -0.124 0.000 1.903 536 A HA -0.196 4.124 4.320 0.000 0.000 0.219 536 A C -0.005 177.530 177.584 -0.083 0.000 1.191 536 A CA 2.038 54.023 52.037 -0.087 0.000 0.638 536 A CB -1.822 17.142 19.000 -0.060 0.000 0.823 536 A HN 0.260 nan 8.150 nan 0.000 0.451 537 P HA -0.148 nan 4.420 nan 0.000 0.215 537 P C 1.563 178.794 177.300 -0.115 0.000 1.157 537 P CA 0.901 63.982 63.100 -0.031 0.000 0.874 537 P CB -0.066 31.667 31.700 0.054 0.000 0.790 538 L N -1.119 119.975 121.223 -0.215 0.000 2.141 538 L HA -0.083 4.257 4.340 0.000 0.000 0.209 538 L C 2.174 178.887 176.870 -0.262 0.000 1.094 538 L CA 1.500 56.120 54.840 -0.365 0.000 0.763 538 L CB -1.148 40.656 42.059 -0.426 0.000 0.908 538 L HN -0.068 nan 8.230 nan 0.000 0.437 539 I N -1.642 118.794 120.570 -0.224 0.000 2.252 539 I HA -0.284 3.886 4.170 0.000 0.000 0.245 539 I C 2.621 178.668 176.117 -0.117 0.000 1.102 539 I CA 1.384 62.549 61.300 -0.226 0.000 1.385 539 I CB -0.470 37.386 38.000 -0.240 0.000 1.064 539 I HN 0.338 nan 8.210 nan 0.000 0.414 540 S N 1.446 117.098 115.700 -0.079 0.000 2.368 540 S HA -0.153 4.317 4.470 0.000 0.000 0.225 540 S C 2.088 176.665 174.600 -0.038 0.000 1.030 540 S CA 1.132 59.313 58.200 -0.031 0.000 0.999 540 S CB -0.420 62.771 63.200 -0.015 0.000 0.844 540 S HN 0.360 nan 8.310 nan 0.000 0.459 541 I N 1.941 122.457 120.570 -0.090 0.000 2.179 541 I HA -0.144 4.027 4.170 0.000 0.000 0.242 541 I C 3.024 179.076 176.117 -0.108 0.000 1.088 541 I CA 1.126 62.341 61.300 -0.140 0.000 1.357 541 I CB -0.674 37.160 38.000 -0.278 0.000 1.051 541 I HN 0.455 nan 8.210 nan 0.000 0.409 542 A N 0.969 123.745 122.820 -0.073 0.000 1.883 542 A HA -0.199 4.122 4.320 0.000 0.000 0.217 542 A C 2.283 179.968 177.584 0.168 0.000 1.186 542 A CA 1.671 53.749 52.037 0.068 0.000 0.624 542 A CB -0.922 18.035 19.000 -0.073 0.000 0.822 542 A HN 0.404 nan 8.150 nan 0.000 0.444 543 L N -1.097 120.171 121.223 0.076 0.000 2.109 543 L HA -0.157 4.183 4.340 0.000 0.000 0.207 543 L C 2.583 179.477 176.870 0.040 0.000 1.086 543 L CA 1.521 56.405 54.840 0.073 0.000 0.760 543 L CB -0.435 41.663 42.059 0.065 0.000 0.910 543 L HN 0.333 nan 8.230 nan 0.000 0.437 544 K N 0.131 120.551 120.400 0.033 0.000 1.991 544 K HA -0.183 4.137 4.320 0.000 0.000 0.212 544 K C 2.013 178.641 176.600 0.047 0.000 1.049 544 K CA 1.948 58.261 56.287 0.043 0.000 0.932 544 K CB -0.488 32.053 32.500 0.067 0.000 0.717 544 K HN 0.276 nan 8.250 nan 0.000 0.441 545 V N -0.287 119.652 119.914 0.042 0.000 2.759 545 V HA -0.163 3.957 4.120 0.000 0.000 0.256 545 V C 1.917 177.986 176.094 -0.041 0.000 1.080 545 V CA 2.090 64.424 62.300 0.057 0.000 1.101 545 V CB -0.424 31.446 31.823 0.077 0.000 0.698 545 V HN 0.338 nan 8.190 nan 0.000 0.477 546 S N -1.696 113.955 115.700 -0.082 0.000 2.503 546 S HA 0.040 4.510 4.470 0.000 0.000 0.215 546 S C 1.171 175.671 174.600 -0.167 0.000 1.003 546 S CA 0.411 58.470 58.200 -0.234 0.000 0.910 546 S CB -0.176 62.784 63.200 -0.400 0.000 0.790 546 S HN 0.622 nan 8.310 nan 0.000 0.514 547 Q N -0.125 119.624 119.800 -0.084 0.000 2.481 547 Q HA -0.198 4.142 4.340 0.000 0.000 0.272 547 Q C 0.665 176.611 176.000 -0.090 0.000 1.157 547 Q CA 0.817 56.579 55.803 -0.068 0.000 0.935 547 Q CB -2.452 26.244 28.738 -0.069 0.000 1.338 547 Q HN 0.701 nan 8.270 nan 0.000 0.494 548 L N 0.081 121.241 121.223 -0.104 0.000 2.012 548 L HA -0.268 4.072 4.340 0.000 0.000 0.210 548 L C 2.544 179.339 176.870 -0.125 0.000 1.073 548 L CA 2.531 57.282 54.840 -0.148 0.000 0.748 548 L CB -0.134 41.819 42.059 -0.176 0.000 0.891 548 L HN 0.453 nan 8.230 nan 0.000 0.431 549 Q N -0.494 119.266 119.800 -0.067 0.000 2.050 549 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 549 Q C 1.978 177.957 176.000 -0.035 0.000 0.980 549 Q CA 1.999 57.781 55.803 -0.035 0.000 0.840 549 Q CB 0.040 28.778 28.738 -0.001 0.000 0.898 549 Q HN 0.537 nan 8.270 nan 0.000 0.424 550 E N 0.010 120.188 120.200 -0.036 0.000 2.058 550 E HA -0.164 4.186 4.350 0.000 0.000 0.194 550 E C 2.025 178.599 176.600 -0.043 0.000 0.997 550 E CA 1.129 57.509 56.400 -0.033 0.000 0.801 550 E CB -0.003 29.679 29.700 -0.031 0.000 0.746 550 E HN 0.194 nan 8.360 nan 0.000 0.450 551 R N -0.286 120.176 120.500 -0.063 0.000 2.148 551 R HA 0.026 4.366 4.340 0.000 0.000 0.223 551 R C 2.104 178.366 176.300 -0.064 0.000 1.088 551 R CA 1.694 57.752 56.100 -0.069 0.000 0.985 551 R CB -0.567 29.676 30.300 -0.094 0.000 0.880 551 R HN 0.441 nan 8.270 nan 0.000 0.451 552 T N -4.969 109.543 114.554 -0.070 0.000 2.959 552 T HA 0.218 4.568 4.350 0.000 0.000 0.254 552 T C 1.280 175.965 174.700 -0.026 0.000 1.003 552 T CA 0.642 62.709 62.100 -0.056 0.000 0.950 552 T CB 0.750 69.563 68.868 -0.092 0.000 1.090 552 T HN 0.291 nan 8.240 nan 0.000 0.503 553 G N 2.280 111.067 108.800 -0.023 0.000 2.155 553 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 553 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 553 G C 0.011 174.919 174.900 0.014 0.000 0.983 553 G CA -0.223 44.874 45.100 -0.004 0.000 0.676 553 G HN 0.599 nan 8.290 nan 0.000 0.528 554 R N 0.533 121.045 120.500 0.020 0.000 2.229 554 R HA 0.478 4.818 4.340 0.000 0.000 0.328 554 R C 1.511 177.867 176.300 0.095 0.000 1.009 554 R CA 0.368 56.515 56.100 0.079 0.000 0.864 554 R CB 0.944 31.338 30.300 0.157 0.000 1.085 554 R HN 0.439 nan 8.270 nan 0.000 0.453 555 T N -1.518 113.088 114.554 0.087 0.000 3.065 555 T HA 0.364 4.714 4.350 0.000 0.000 0.252 555 T C 0.674 175.435 174.700 0.103 0.000 1.099 555 T CA 0.135 62.283 62.100 0.080 0.000 1.063 555 T CB 0.438 69.332 68.868 0.043 0.000 0.948 555 T HN 0.519 nan 8.240 nan 0.000 0.506 556 A N 1.849 124.737 122.820 0.113 0.000 2.606 556 A HA 0.771 5.091 4.320 0.000 0.000 0.293 556 A C -3.011 174.546 177.584 -0.045 0.000 1.082 556 A CA -1.797 50.261 52.037 0.035 0.000 0.685 556 A CB 1.138 20.110 19.000 -0.046 0.000 1.284 556 A HN 0.134 nan 8.150 nan 0.000 0.408 557 P HA 0.300 nan 4.420 nan 0.000 0.276 557 P C 0.427 177.443 177.300 -0.472 0.000 1.252 557 P CA -0.007 62.583 63.100 -0.850 0.000 0.802 557 P CB 0.852 31.824 31.700 -1.213 0.000 1.035 558 T N -0.482 113.839 114.554 -0.388 0.000 2.770 558 T HA 0.045 4.395 4.350 0.000 0.000 0.263 558 T C 0.886 175.452 174.700 -0.224 0.000 1.039 558 T CA 1.013 62.985 62.100 -0.214 0.000 1.142 558 T CB -0.123 68.672 68.868 -0.121 0.000 0.868 558 T HN 0.236 nan 8.240 nan 0.000 0.435 559 V N 0.976 120.731 119.914 -0.264 0.000 2.823 559 V HA 0.544 4.665 4.120 0.000 0.000 0.312 559 V C -0.765 175.155 176.094 -0.289 0.000 1.072 559 V CA -1.056 61.113 62.300 -0.218 0.000 0.937 559 V CB 2.393 34.150 31.823 -0.110 0.000 1.013 559 V HN 0.245 nan 8.190 nan 0.000 0.430 560 I N 2.277 122.703 120.570 -0.240 0.000 2.466 560 I HA 0.582 4.752 4.170 0.000 0.000 0.289 560 I C -0.054 176.020 176.117 -0.071 0.000 1.026 560 I CA 0.011 61.179 61.300 -0.220 0.000 1.078 560 I CB 2.414 40.245 38.000 -0.282 0.000 1.249 560 I HN 0.643 nan 8.210 nan 0.000 0.429 561 T N 0.000 114.570 114.554 0.026 0.000 3.816 561 T HA 0.000 4.350 4.350 0.000 0.000 0.228 561 T CA 0.000 62.165 62.100 0.109 0.000 1.349 561 T CB 0.000 69.003 68.868 0.226 0.000 0.612 561 T HN 0.000 nan 8.240 nan 0.000 0.658