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 3pmg_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 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.329 62.300 0.048 0.000 1.235 1 V CB 0.000 31.840 31.823 0.029 0.000 1.184 2 K N -0.441 119.962 120.400 0.005 0.000 2.118 2 K HA 0.298 nan 4.320 nan 0.000 0.267 2 K C -0.978 175.608 176.600 -0.023 0.000 0.991 2 K CA -0.741 55.543 56.287 -0.005 0.000 0.916 2 K CB 0.835 33.331 32.500 -0.005 0.000 1.041 2 K HN 0.217 8.470 8.250 0.004 0.000 0.455 3 I N 1.035 121.589 120.570 -0.026 0.000 2.315 3 I HA 0.041 nan 4.170 nan 0.000 0.291 3 I C -0.688 175.406 176.117 -0.039 0.000 1.006 3 I CA -0.503 60.773 61.300 -0.040 0.000 1.265 3 I CB 0.512 38.490 38.000 -0.036 0.000 1.387 3 I HN 0.039 8.239 8.210 -0.016 0.000 0.475 4 V N 9.578 129.463 119.914 -0.048 0.000 2.459 4 V HA 0.278 nan 4.120 nan 0.000 0.295 4 V C -0.866 175.173 176.094 -0.092 0.000 1.029 4 V CA -1.147 61.117 62.300 -0.061 0.000 0.874 4 V CB 3.455 35.245 31.823 -0.055 0.000 0.985 4 V HN 0.683 8.844 8.190 -0.049 0.000 0.438 5 T N 8.511 123.003 114.554 -0.104 0.000 2.733 5 T HA 0.415 nan 4.350 nan 0.000 0.294 5 T C -0.788 173.781 174.700 -0.219 0.000 0.956 5 T CA -0.174 61.839 62.100 -0.145 0.000 0.987 5 T CB 0.144 68.952 68.868 -0.100 0.000 0.920 5 T HN 0.262 8.452 8.240 -0.083 0.000 0.470 6 V N 8.748 128.417 119.914 -0.410 0.000 2.370 6 V HA 0.207 nan 4.120 nan 0.000 0.279 6 V C -0.853 174.991 176.094 -0.418 0.000 1.029 6 V CA -1.485 60.509 62.300 -0.511 0.000 0.870 6 V CB 1.245 32.504 31.823 -0.941 0.000 0.984 6 V HN 0.995 8.886 8.190 -0.499 0.000 0.451 7 K N 7.776 128.051 120.400 -0.208 0.000 2.298 7 K HA 0.356 nan 4.320 nan 0.000 0.280 7 K C -0.813 175.756 176.600 -0.052 0.000 1.032 7 K CA 0.222 56.447 56.287 -0.104 0.000 0.958 7 K CB 0.481 32.944 32.500 -0.061 0.000 0.978 7 K HN 0.297 8.443 8.250 -0.173 0.000 0.472 8 T N 6.000 120.566 114.554 0.021 0.000 2.804 8 T HA 0.312 nan 4.350 nan 0.000 0.290 8 T C -1.771 172.966 174.700 0.062 0.000 1.099 8 T CA -1.578 60.585 62.100 0.105 0.000 1.011 8 T CB 2.033 71.068 68.868 0.278 0.000 1.291 8 T HN 0.517 8.763 8.240 0.011 0.000 0.523 9 K N 1.666 122.097 120.400 0.053 0.000 2.426 9 K HA 0.235 nan 4.320 nan 0.000 0.254 9 K C -1.207 175.380 176.600 -0.022 0.000 0.936 9 K CA -0.861 55.418 56.287 -0.012 0.000 0.801 9 K CB 2.284 34.744 32.500 -0.066 0.000 1.139 9 K HN 0.158 8.458 8.250 0.084 0.000 0.424 10 A N 4.093 126.909 122.820 -0.006 0.000 2.448 10 A HA 0.008 nan 4.320 nan 0.000 0.239 10 A C -0.502 177.085 177.584 0.005 0.000 1.080 10 A CA 0.697 52.758 52.037 0.039 0.000 0.779 10 A CB 0.644 19.659 19.000 0.025 0.000 1.026 10 A HN 0.280 8.423 8.150 -0.012 0.000 0.499 11 Y N -0.275 120.050 120.300 0.042 0.000 2.487 11 Y HA 0.206 nan 4.550 nan 0.000 0.337 11 Y C -0.511 175.443 175.900 0.091 0.000 1.076 11 Y CA -2.399 55.750 58.100 0.082 0.000 1.115 11 Y CB 1.356 39.889 38.460 0.121 0.000 1.235 11 Y HN -0.193 8.282 8.280 0.325 0.000 0.468 12 P HA 0.109 nan 4.420 nan 0.000 0.234 12 P C -1.244 176.272 177.300 0.360 0.000 1.175 12 P CA 0.947 64.190 63.100 0.239 0.000 0.801 12 P CB 0.697 32.494 31.700 0.162 0.000 0.891 13 D N -2.634 117.960 120.400 0.324 0.000 2.340 13 D HA -0.071 nan 4.640 nan 0.000 0.217 13 D C 0.567 176.958 176.300 0.152 0.000 1.081 13 D CA 0.252 54.394 54.000 0.237 0.000 0.842 13 D CB -0.707 40.196 40.800 0.172 0.000 0.934 13 D HN -0.130 8.409 8.370 0.354 0.043 0.511 14 Q N -0.472 119.460 119.800 0.219 0.000 3.141 14 Q HA -0.060 nan 4.340 nan 0.000 0.304 14 Q C -1.391 174.670 176.000 0.102 0.000 1.305 14 Q CA -0.228 55.601 55.803 0.043 0.000 0.929 14 Q CB -1.415 27.349 28.738 0.044 0.000 1.701 14 Q HN -0.011 8.478 8.270 0.364 0.000 0.483 15 K N 1.500 121.767 120.400 -0.221 0.000 2.281 15 K HA 0.171 nan 4.320 nan 0.000 0.272 15 K C -2.185 174.296 176.600 -0.199 0.000 1.048 15 K CA -3.190 52.788 56.287 -0.515 0.000 0.898 15 K CB 0.951 32.736 32.500 -1.191 0.000 1.128 15 K HN -0.290 7.769 8.250 -0.203 0.069 0.460 16 P HA 0.001 nan 4.420 nan 0.000 0.267 16 P C -1.072 176.254 177.300 0.042 0.000 1.205 16 P CA -0.281 62.882 63.100 0.104 0.000 0.765 16 P CB 0.588 32.498 31.700 0.350 0.000 0.828 17 G N 0.945 109.766 108.800 0.035 0.000 2.606 17 G HA2 0.153 nan 3.960 nan 0.000 0.262 17 G HA3 0.153 nan 3.960 nan 0.000 0.262 17 G C 1.265 176.203 174.900 0.062 0.000 1.394 17 G CA -0.959 44.160 45.100 0.031 0.000 1.044 17 G HN -0.203 8.010 8.290 0.032 0.096 0.553 18 T N -5.054 109.535 114.554 0.058 0.000 3.007 18 T HA -0.104 nan 4.350 nan 0.000 0.270 18 T C 1.119 175.863 174.700 0.074 0.000 1.107 18 T CA 2.276 64.415 62.100 0.065 0.000 1.118 18 T CB 0.016 68.922 68.868 0.064 0.000 0.889 18 T HN 0.018 8.289 8.240 0.051 0.000 0.506 19 S N 1.535 117.278 115.700 0.072 0.000 2.562 19 S HA 0.144 nan 4.470 nan 0.000 0.246 19 S C -0.430 174.216 174.600 0.076 0.000 1.056 19 S CA -0.712 57.528 58.200 0.067 0.000 1.042 19 S CB -0.089 63.148 63.200 0.062 0.000 0.822 19 S HN -0.262 8.049 8.310 0.066 0.038 0.465 20 G N 0.790 109.655 108.800 0.109 0.000 2.641 20 G HA2 -0.389 nan 3.960 nan 0.000 0.254 20 G HA3 -0.389 nan 3.960 nan 0.000 0.254 20 G C -1.649 173.309 174.900 0.096 0.000 1.315 20 G CA -0.159 45.038 45.100 0.161 0.000 0.907 20 G HN -0.258 7.971 8.290 0.110 0.127 0.572 21 L N 1.684 122.941 121.223 0.058 0.000 2.312 21 L HA 0.185 nan 4.340 nan 0.000 0.287 21 L C -1.040 175.871 176.870 0.069 0.000 1.091 21 L CA -0.853 53.932 54.840 -0.091 0.000 0.846 21 L CB 0.690 42.412 42.059 -0.561 0.000 1.219 21 L HN -0.207 8.120 8.230 0.161 0.000 0.439 22 R N 6.939 127.477 120.500 0.062 0.000 2.312 22 R HA 0.513 nan 4.340 nan 0.000 0.311 22 R C -1.114 175.258 176.300 0.119 0.000 1.004 22 R CA -0.214 55.952 56.100 0.111 0.000 0.902 22 R CB 1.376 31.706 30.300 0.051 0.000 1.073 22 R HN 0.255 8.536 8.270 0.018 0.000 0.457 23 K N 2.831 123.369 120.400 0.231 0.000 2.568 23 K HA 0.242 nan 4.320 nan 0.000 0.273 23 K C -1.619 175.079 176.600 0.164 0.000 0.951 23 K CA -1.948 54.373 56.287 0.056 0.000 0.854 23 K CB 3.703 35.998 32.500 -0.342 0.000 1.424 23 K HN 0.854 9.360 8.250 0.426 0.000 0.427 24 R N 1.201 121.721 120.500 0.034 0.000 2.638 24 R HA -0.087 nan 4.340 nan 0.000 0.268 24 R C 1.661 178.034 176.300 0.121 0.000 1.006 24 R CA 1.163 57.300 56.100 0.061 0.000 1.088 24 R CB -0.158 30.131 30.300 -0.019 0.000 0.950 24 R HN 0.414 8.658 8.270 -0.043 0.000 0.419 25 V N 5.303 125.312 119.914 0.160 0.000 2.332 25 V HA -0.467 nan 4.120 nan 0.000 0.248 25 V C 1.492 177.566 176.094 -0.032 0.000 1.055 25 V CA 4.878 67.250 62.300 0.120 0.000 1.038 25 V CB -0.640 31.287 31.823 0.174 0.000 0.651 25 V HN 0.749 8.921 8.190 0.142 0.104 0.450 26 K N -1.797 118.580 120.400 -0.039 0.000 2.209 26 K HA -0.367 nan 4.320 nan 0.000 0.204 26 K C 2.068 178.578 176.600 -0.150 0.000 1.048 26 K CA 3.108 59.346 56.287 -0.081 0.000 0.940 26 K CB -0.580 31.883 32.500 -0.061 0.000 0.729 26 K HN -0.098 8.145 8.250 -0.013 0.000 0.451 27 V N -0.678 119.101 119.914 -0.225 0.000 2.343 27 V HA -0.373 nan 4.120 nan 0.000 0.247 27 V C 2.102 177.885 176.094 -0.519 0.000 1.051 27 V CA 4.422 66.458 62.300 -0.439 0.000 1.036 27 V CB -0.872 30.568 31.823 -0.637 0.000 0.654 27 V HN -0.220 7.840 8.190 -0.174 0.026 0.451 28 F N -1.460 118.259 119.950 -0.385 0.000 2.075 28 F HA -0.371 nan 4.527 nan 0.000 0.297 28 F C 2.124 177.746 175.800 -0.297 0.000 1.113 28 F CA 3.953 61.776 58.000 -0.294 0.000 1.218 28 F CB -0.191 38.538 39.000 -0.452 0.000 0.984 28 F HN -0.791 7.396 8.300 -0.188 0.000 0.472 29 Q N -3.376 116.285 119.800 -0.231 0.000 2.435 29 Q HA -0.156 nan 4.340 nan 0.000 0.207 29 Q C 1.319 177.304 176.000 -0.025 0.000 0.956 29 Q CA 2.408 58.142 55.803 -0.114 0.000 0.917 29 Q CB 0.224 28.874 28.738 -0.147 0.000 0.997 29 Q HN -0.308 7.769 8.270 -0.322 0.000 0.497 30 S N -0.828 114.837 115.700 -0.058 0.000 2.506 30 S HA 0.042 nan 4.470 nan 0.000 0.219 30 S C 0.606 175.208 174.600 0.004 0.000 1.031 30 S CA 0.967 59.154 58.200 -0.022 0.000 0.911 30 S CB 1.622 64.798 63.200 -0.040 0.000 0.812 30 S HN 0.129 8.230 8.310 -0.115 0.140 0.497 31 S N 4.795 120.479 115.700 -0.026 0.000 2.416 31 S HA 0.032 nan 4.470 nan 0.000 0.302 31 S C -0.476 174.260 174.600 0.226 0.000 1.120 31 S CA 0.376 58.633 58.200 0.094 0.000 1.067 31 S CB 0.193 63.389 63.200 -0.008 0.000 1.057 31 S HN -0.383 7.855 8.310 -0.119 0.000 0.518 32 T N 8.651 123.340 114.554 0.225 0.000 2.718 32 T HA -0.217 nan 4.350 nan 0.000 0.265 32 T C 0.022 174.920 174.700 0.330 0.000 1.014 32 T CA 2.305 64.544 62.100 0.230 0.000 1.172 32 T CB -0.231 68.743 68.868 0.177 0.000 1.007 32 T HN 0.064 8.406 8.240 0.169 0.000 0.500 33 N N 3.541 122.399 118.700 0.263 0.000 2.753 33 N HA -0.400 nan 4.740 nan 0.000 0.251 33 N C 0.518 176.154 175.510 0.209 0.000 1.097 33 N CA 2.010 55.200 53.050 0.235 0.000 0.786 33 N CB -1.541 37.137 38.487 0.317 0.000 1.137 33 N HN 0.544 9.052 8.380 0.214 0.000 0.566 34 Y N 1.066 121.372 120.300 0.010 0.000 2.070 34 Y HA -0.479 nan 4.550 nan 0.000 0.279 34 Y C 0.294 176.170 175.900 -0.039 0.000 1.134 34 Y CA 5.236 63.150 58.100 -0.309 0.000 1.113 34 Y CB 0.108 38.270 38.460 -0.497 0.000 0.981 34 Y HN 0.157 8.552 8.280 0.287 0.057 0.487 35 A N -3.213 119.758 122.820 0.252 0.000 1.877 35 A HA -0.380 nan 4.320 nan 0.000 0.216 35 A C 1.761 179.394 177.584 0.081 0.000 1.186 35 A CA 3.713 55.943 52.037 0.321 0.000 0.620 35 A CB -1.049 18.182 19.000 0.385 0.000 0.822 35 A HN 0.436 8.809 8.150 0.372 0.000 0.443 36 E N -0.985 119.166 120.200 -0.082 0.000 2.097 36 E HA -0.387 nan 4.350 nan 0.000 0.196 36 E C 2.342 178.687 176.600 -0.425 0.000 1.000 36 E CA 3.548 59.704 56.400 -0.406 0.000 0.804 36 E CB -0.717 28.465 29.700 -0.864 0.000 0.740 36 E HN 0.147 8.501 8.360 -0.010 0.000 0.454 37 N N -0.358 118.203 118.700 -0.232 0.000 2.216 37 N HA -0.195 nan 4.740 nan 0.000 0.183 37 N C 2.253 177.742 175.510 -0.034 0.000 1.017 37 N CA 2.553 55.546 53.050 -0.095 0.000 0.861 37 N CB -0.290 38.221 38.487 0.040 0.000 0.986 37 N HN -0.230 8.058 8.380 -0.152 0.000 0.428 38 F N 2.591 122.432 119.950 -0.182 0.000 2.102 38 F HA -0.283 nan 4.527 nan 0.000 0.298 38 F C 1.425 177.168 175.800 -0.095 0.000 1.105 38 F CA 3.600 61.525 58.000 -0.125 0.000 1.239 38 F CB 0.113 39.064 39.000 -0.081 0.000 0.991 38 F HN -0.182 8.141 8.300 0.038 0.000 0.474 39 I N -1.155 119.370 120.570 -0.076 0.000 2.142 39 I HA -0.667 nan 4.170 nan 0.000 0.240 39 I C 1.494 177.475 176.117 -0.227 0.000 1.078 39 I CA 4.405 65.603 61.300 -0.171 0.000 1.343 39 I CB -0.320 37.630 38.000 -0.083 0.000 1.046 39 I HN 0.471 8.711 8.210 0.050 0.000 0.405 40 Q N -0.463 119.227 119.800 -0.184 0.000 2.135 40 Q HA -0.400 nan 4.340 nan 0.000 0.204 40 Q C 2.294 178.196 176.000 -0.164 0.000 0.981 40 Q CA 3.072 58.796 55.803 -0.132 0.000 0.856 40 Q CB -0.636 28.069 28.738 -0.055 0.000 0.902 40 Q HN -0.112 8.042 8.270 -0.194 0.000 0.425 41 S N 0.832 116.404 115.700 -0.213 0.000 2.383 41 S HA -0.294 nan 4.470 nan 0.000 0.227 41 S C 2.296 176.685 174.600 -0.351 0.000 1.026 41 S CA 4.016 62.075 58.200 -0.235 0.000 0.981 41 S CB -0.207 62.863 63.200 -0.218 0.000 0.818 41 S HN -0.157 7.942 8.310 -0.206 0.088 0.472 42 I N 2.253 122.503 120.570 -0.534 0.000 2.142 42 I HA -0.539 nan 4.170 nan 0.000 0.240 42 I C 1.346 177.148 176.117 -0.526 0.000 1.078 42 I CA 4.392 65.286 61.300 -0.677 0.000 1.343 42 I CB -0.034 37.487 38.000 -0.798 0.000 1.046 42 I HN -0.109 7.753 8.210 -0.580 0.000 0.405 43 I N -0.137 120.221 120.570 -0.353 0.000 2.264 43 I HA -0.631 nan 4.170 nan 0.000 0.248 43 I C 2.121 178.147 176.117 -0.152 0.000 1.111 43 I CA 4.709 65.880 61.300 -0.215 0.000 1.382 43 I CB -0.249 37.662 38.000 -0.148 0.000 1.060 43 I HN -0.346 7.663 8.210 -0.336 0.000 0.418 44 S N -0.779 114.835 115.700 -0.145 0.000 2.440 44 S HA -0.288 nan 4.470 nan 0.000 0.238 44 S C 1.215 175.765 174.600 -0.083 0.000 1.010 44 S CA 3.530 61.675 58.200 -0.092 0.000 0.972 44 S CB -0.114 63.038 63.200 -0.080 0.000 0.774 44 S HN -0.036 8.174 8.310 -0.167 0.000 0.501 45 T N -3.946 110.535 114.554 -0.122 0.000 3.163 45 T HA 0.001 nan 4.350 nan 0.000 0.260 45 T C 0.328 175.019 174.700 -0.015 0.000 1.156 45 T CA 0.541 62.602 62.100 -0.065 0.000 1.072 45 T CB 0.243 69.068 68.868 -0.071 0.000 0.937 45 T HN -0.419 7.558 8.240 -0.194 0.147 0.528 46 V N 4.186 124.087 119.914 -0.022 0.000 2.350 46 V HA 0.184 nan 4.120 nan 0.000 0.276 46 V C -0.495 175.605 176.094 0.010 0.000 1.028 46 V CA -1.394 60.918 62.300 0.020 0.000 0.860 46 V CB 0.255 32.097 31.823 0.031 0.000 0.990 46 V HN -0.083 7.892 8.190 -0.055 0.182 0.453 47 E N 8.351 128.562 120.200 0.018 0.000 2.694 47 E HA -0.096 nan 4.350 nan 0.000 0.250 47 E C -0.490 176.118 176.600 0.013 0.000 0.963 47 E CA -1.402 55.005 56.400 0.013 0.000 0.949 47 E CB -0.984 28.726 29.700 0.018 0.000 0.911 47 E HN 0.361 8.737 8.360 0.027 0.000 0.500 48 P HA -0.230 nan 4.420 nan 0.000 0.218 48 P C 0.787 178.097 177.300 0.016 0.000 1.150 48 P CA 2.524 65.629 63.100 0.009 0.000 0.841 48 P CB 0.025 31.727 31.700 0.004 0.000 0.784 49 A N -2.983 119.847 122.820 0.016 0.000 1.968 49 A HA -0.055 nan 4.320 nan 0.000 0.217 49 A C 1.484 179.084 177.584 0.026 0.000 1.169 49 A CA 2.240 54.289 52.037 0.019 0.000 0.638 49 A CB -0.668 18.341 19.000 0.016 0.000 0.812 49 A HN -0.096 8.037 8.150 0.013 0.025 0.446 50 Q N -3.657 116.160 119.800 0.028 0.000 2.444 50 Q HA -0.111 nan 4.340 nan 0.000 0.206 50 Q C 1.310 177.335 176.000 0.043 0.000 0.948 50 Q CA 1.120 56.943 55.803 0.034 0.000 0.946 50 Q CB 0.071 28.830 28.738 0.035 0.000 1.027 50 Q HN -0.354 7.830 8.270 0.025 0.101 0.513 51 R N -1.842 118.683 120.500 0.042 0.000 2.090 51 R HA -0.255 nan 4.340 nan 0.000 0.228 51 R C 1.863 178.205 176.300 0.070 0.000 1.110 51 R CA 3.049 59.181 56.100 0.053 0.000 0.973 51 R CB -0.014 30.311 30.300 0.040 0.000 0.869 51 R HN -0.741 7.490 8.270 0.035 0.060 0.440 52 Q N -0.949 118.892 119.800 0.068 0.000 2.170 52 Q HA -0.253 nan 4.340 nan 0.000 0.203 52 Q C 1.217 177.264 176.000 0.078 0.000 0.976 52 Q CA 2.715 58.568 55.803 0.082 0.000 0.858 52 Q CB -0.801 27.982 28.738 0.076 0.000 0.907 52 Q HN 0.252 8.556 8.270 0.057 0.000 0.433 53 E N -4.157 116.081 120.200 0.063 0.000 2.479 53 E HA 0.019 nan 4.350 nan 0.000 0.193 53 E C -0.566 176.066 176.600 0.053 0.000 1.049 53 E CA -0.947 55.485 56.400 0.053 0.000 0.870 53 E CB -0.560 29.166 29.700 0.044 0.000 0.944 53 E HN 0.326 8.721 8.360 0.058 0.000 0.492 54 A N -0.535 122.323 122.820 0.063 0.000 2.322 54 A HA 0.179 nan 4.320 nan 0.000 0.269 54 A C -1.611 176.016 177.584 0.071 0.000 1.094 54 A CA -0.044 52.032 52.037 0.065 0.000 0.807 54 A CB 1.308 20.352 19.000 0.074 0.000 1.047 54 A HN -0.685 7.313 8.150 0.069 0.194 0.487 55 T N 1.216 115.808 114.554 0.064 0.000 2.848 55 T HA 0.631 nan 4.350 nan 0.000 0.285 55 T C -1.544 173.200 174.700 0.074 0.000 0.995 55 T CA -0.152 61.986 62.100 0.062 0.000 0.970 55 T CB 1.711 70.602 68.868 0.038 0.000 0.976 55 T HN 0.279 8.554 8.240 0.058 0.000 0.441 56 L N 5.444 126.720 121.223 0.089 0.000 2.313 56 L HA 0.694 nan 4.340 nan 0.000 0.283 56 L C -1.330 175.587 176.870 0.078 0.000 1.013 56 L CA -1.051 53.849 54.840 0.101 0.000 0.816 56 L CB 2.682 44.818 42.059 0.128 0.000 1.236 56 L HN 0.635 8.921 8.230 0.094 0.000 0.419 57 V N 5.705 125.657 119.914 0.063 0.000 2.498 57 V HA 0.411 nan 4.120 nan 0.000 0.279 57 V C -1.370 174.758 176.094 0.056 0.000 1.048 57 V CA 0.116 62.444 62.300 0.047 0.000 0.967 57 V CB 0.170 32.009 31.823 0.027 0.000 0.988 57 V HN 0.118 8.344 8.190 0.061 0.000 0.473 58 V N 7.133 127.078 119.914 0.053 0.000 2.588 58 V HA 0.801 nan 4.120 nan 0.000 0.304 58 V C -1.592 174.526 176.094 0.040 0.000 1.042 58 V CA -1.570 60.762 62.300 0.054 0.000 0.877 58 V CB 2.971 34.830 31.823 0.059 0.000 0.996 58 V HN 0.534 8.752 8.190 0.047 0.000 0.425 59 G N 4.851 113.671 108.800 0.034 0.000 2.601 59 G HA2 0.693 nan 3.960 nan 0.000 0.291 59 G HA3 0.693 nan 3.960 nan 0.000 0.291 59 G C -2.839 172.072 174.900 0.019 0.000 1.456 59 G CA 0.189 45.306 45.100 0.027 0.000 0.804 59 G HN 0.453 8.765 8.290 0.036 0.000 0.499 60 G N -2.384 106.430 108.800 0.023 0.000 2.827 60 G HA2 0.756 nan 3.960 nan 0.000 0.296 60 G HA3 0.756 nan 3.960 nan 0.000 0.296 60 G C -1.849 173.074 174.900 0.038 0.000 1.362 60 G CA -0.309 44.801 45.100 0.016 0.000 0.809 60 G HN 0.122 8.430 8.290 0.031 0.000 0.522 61 D N -1.937 118.499 120.400 0.061 0.000 2.328 61 D HA 0.054 nan 4.640 nan 0.000 0.221 61 D C 1.091 177.472 176.300 0.134 0.000 1.072 61 D CA -1.896 52.179 54.000 0.125 0.000 0.850 61 D CB 0.068 40.991 40.800 0.205 0.000 0.922 61 D HN -0.252 8.143 8.370 0.042 0.000 0.516 62 G N -0.512 108.327 108.800 0.065 0.000 2.234 62 G HA2 -0.376 nan 3.960 nan 0.000 0.235 62 G HA3 -0.376 nan 3.960 nan 0.000 0.235 62 G C -0.052 174.806 174.900 -0.069 0.000 0.997 62 G CA -0.260 44.838 45.100 -0.003 0.000 0.623 62 G HN -0.478 7.781 8.290 0.064 0.069 0.514 63 R N 0.465 120.935 120.500 -0.050 0.000 2.811 63 R HA -0.094 nan 4.340 nan 0.000 0.265 63 R C 0.095 176.482 176.300 0.146 0.000 1.026 63 R CA -0.094 55.985 56.100 -0.034 0.000 1.142 63 R CB 0.586 30.995 30.300 0.182 0.000 1.027 63 R HN -0.595 7.896 8.270 0.053 -0.189 0.465 64 F N 3.036 123.005 119.950 0.032 0.000 2.646 64 F HA -0.407 nan 4.527 nan 0.000 0.363 64 F C -0.279 175.632 175.800 0.185 0.000 1.143 64 F CA 2.441 60.484 58.000 0.071 0.000 1.356 64 F CB 0.340 39.366 39.000 0.043 0.000 1.055 64 F HN -0.158 8.220 8.300 0.274 0.087 0.606 65 Y N 4.448 124.168 120.300 -0.967 0.000 4.897 65 Y HA -0.470 nan 4.550 nan 0.000 0.263 65 Y C -0.702 174.912 175.900 -0.477 0.000 0.945 65 Y CA 2.148 59.756 58.100 -0.820 0.000 1.858 65 Y CB -1.405 36.503 38.460 -0.919 0.000 1.296 65 Y HN 0.574 8.104 8.280 -1.251 0.000 0.490 66 M N -0.075 119.494 119.600 -0.051 0.000 2.067 66 M HA -0.562 nan 4.480 nan 0.000 0.260 66 M C 0.810 177.024 176.300 -0.143 0.000 1.069 66 M CA 4.845 60.199 55.300 0.090 0.000 1.117 66 M CB -0.249 32.426 32.600 0.125 0.000 1.334 66 M HN -0.526 7.693 8.290 0.057 0.105 0.407 67 K N -1.991 118.299 120.400 -0.182 0.000 2.044 67 K HA -0.422 nan 4.320 nan 0.000 0.210 67 K C 2.258 178.701 176.600 -0.262 0.000 1.049 67 K CA 3.374 59.553 56.287 -0.180 0.000 0.927 67 K CB -1.482 30.925 32.500 -0.155 0.000 0.713 67 K HN 0.326 8.478 8.250 -0.163 0.000 0.443 68 E N -1.220 118.720 120.200 -0.433 0.000 2.047 68 E HA -0.253 nan 4.350 nan 0.000 0.191 68 E C 1.893 178.116 176.600 -0.627 0.000 0.987 68 E CA 3.004 59.085 56.400 -0.532 0.000 0.799 68 E CB -0.300 28.987 29.700 -0.689 0.000 0.752 68 E HN -0.237 7.836 8.360 -0.478 0.000 0.449 69 A N -0.852 121.464 122.820 -0.841 0.000 2.015 69 A HA -0.186 nan 4.320 nan 0.000 0.219 69 A C 2.257 179.723 177.584 -0.198 0.000 1.163 69 A CA 2.869 54.604 52.037 -0.504 0.000 0.646 69 A CB -0.643 18.163 19.000 -0.324 0.000 0.806 69 A HN 0.172 7.689 8.150 -1.056 0.000 0.448 70 I N -0.915 119.564 120.570 -0.152 0.000 2.252 70 I HA -0.594 nan 4.170 nan 0.000 0.245 70 I C 1.889 177.962 176.117 -0.074 0.000 1.102 70 I CA 4.205 65.463 61.300 -0.070 0.000 1.385 70 I CB -0.172 37.801 38.000 -0.046 0.000 1.064 70 I HN 0.154 8.250 8.210 -0.190 0.000 0.414 71 Q N -1.010 118.726 119.800 -0.107 0.000 2.135 71 Q HA -0.348 nan 4.340 nan 0.000 0.204 71 Q C 2.935 178.881 176.000 -0.090 0.000 0.981 71 Q CA 2.991 58.741 55.803 -0.088 0.000 0.856 71 Q CB -0.538 28.141 28.738 -0.098 0.000 0.902 71 Q HN -0.337 7.847 8.270 -0.144 0.000 0.425 72 L N -0.492 120.666 121.223 -0.110 0.000 2.017 72 L HA -0.338 nan 4.340 nan 0.000 0.208 72 L C 2.039 178.863 176.870 -0.076 0.000 1.073 72 L CA 3.294 58.080 54.840 -0.089 0.000 0.745 72 L CB -0.247 41.757 42.059 -0.093 0.000 0.894 72 L HN -0.598 7.540 8.230 -0.150 0.002 0.432 73 I N -1.370 119.165 120.570 -0.058 0.000 2.208 73 I HA -0.587 nan 4.170 nan 0.000 0.245 73 I C 2.070 178.161 176.117 -0.043 0.000 1.097 73 I CA 4.266 65.542 61.300 -0.039 0.000 1.363 73 I CB -0.579 37.419 38.000 -0.003 0.000 1.051 73 I HN -0.201 7.972 8.210 -0.062 0.000 0.413 74 V N 0.161 120.057 119.914 -0.030 0.000 2.295 74 V HA -0.507 nan 4.120 nan 0.000 0.246 74 V C 2.386 178.365 176.094 -0.192 0.000 1.049 74 V CA 4.624 66.912 62.300 -0.021 0.000 1.024 74 V CB -1.194 30.635 31.823 0.010 0.000 0.648 74 V HN -0.032 8.141 8.190 -0.028 0.000 0.447 75 R N -1.097 119.306 120.500 -0.162 0.000 2.081 75 R HA -0.327 nan 4.340 nan 0.000 0.235 75 R C 2.911 179.103 176.300 -0.180 0.000 1.131 75 R CA 3.611 59.602 56.100 -0.183 0.000 0.960 75 R CB -0.150 30.088 30.300 -0.104 0.000 0.856 75 R HN -0.370 7.832 8.270 -0.114 0.000 0.436 76 I N -0.370 120.122 120.570 -0.131 0.000 2.333 76 I HA -0.343 nan 4.170 nan 0.000 0.246 76 I C 1.243 177.270 176.117 -0.151 0.000 1.106 76 I CA 3.430 64.672 61.300 -0.098 0.000 1.411 76 I CB -0.048 37.907 38.000 -0.076 0.000 1.082 76 I HN -0.250 7.893 8.210 -0.112 0.000 0.420 77 A N -0.812 121.902 122.820 -0.176 0.000 1.933 77 A HA -0.330 nan 4.320 nan 0.000 0.218 77 A C 1.704 179.072 177.584 -0.361 0.000 1.175 77 A CA 3.206 55.141 52.037 -0.169 0.000 0.628 77 A CB -1.078 17.891 19.000 -0.051 0.000 0.814 77 A HN 0.291 8.244 8.150 -0.151 0.107 0.444 78 A N -2.036 120.327 122.820 -0.761 0.000 1.858 78 A HA -0.278 nan 4.320 nan 0.000 0.216 78 A C 2.227 179.521 177.584 -0.484 0.000 1.190 78 A CA 2.835 54.169 52.037 -1.172 0.000 0.617 78 A CB -0.698 17.485 19.000 -1.363 0.000 0.827 78 A HN -0.099 7.638 8.150 -0.689 0.000 0.443 79 A N -3.000 119.631 122.820 -0.315 0.000 2.070 79 A HA -0.209 nan 4.320 nan 0.000 0.220 79 A C 1.058 178.580 177.584 -0.104 0.000 1.159 79 A CA 2.281 54.222 52.037 -0.161 0.000 0.656 79 A CB -0.596 18.338 19.000 -0.109 0.000 0.800 79 A HN -0.505 7.442 8.150 -0.340 0.000 0.453 80 N N -4.139 114.494 118.700 -0.110 0.000 2.336 80 N HA 0.026 nan 4.740 nan 0.000 0.189 80 N C 0.254 175.741 175.510 -0.039 0.000 1.113 80 N CA 0.814 53.827 53.050 -0.063 0.000 0.858 80 N CB 1.434 39.884 38.487 -0.061 0.000 0.970 80 N HN -0.470 7.690 8.380 -0.156 0.126 0.471 81 G N -1.179 107.594 108.800 -0.045 0.000 2.175 81 G HA2 -0.435 nan 3.960 nan 0.000 0.244 81 G HA3 -0.435 nan 3.960 nan 0.000 0.244 81 G C -0.549 174.388 174.900 0.062 0.000 0.982 81 G CA 0.271 45.380 45.100 0.015 0.000 0.641 81 G HN -0.343 7.730 8.290 -0.096 0.160 0.527 82 I N 2.093 122.701 120.570 0.063 0.000 2.598 82 I HA -0.294 nan 4.170 nan 0.000 0.284 82 I C 0.189 176.471 176.117 0.276 0.000 1.140 82 I CA 1.674 63.061 61.300 0.145 0.000 1.420 82 I CB -0.321 37.775 38.000 0.159 0.000 1.387 82 I HN -0.549 7.659 8.210 -0.004 0.000 0.553 83 G N 6.867 115.789 108.800 0.202 0.000 2.421 83 G HA2 -0.149 nan 3.960 nan 0.000 0.216 83 G HA3 -0.149 nan 3.960 nan 0.000 0.216 83 G C -1.489 173.493 174.900 0.136 0.000 1.171 83 G CA 1.299 46.514 45.100 0.190 0.000 0.775 83 G HN 0.669 9.046 8.290 0.144 0.000 0.543 84 R N -1.835 118.723 120.500 0.096 0.000 2.698 84 R HA 0.845 nan 4.340 nan 0.000 0.275 84 R C -2.490 173.828 176.300 0.030 0.000 1.001 84 R CA -1.075 55.002 56.100 -0.038 0.000 0.896 84 R CB 3.859 34.132 30.300 -0.046 0.000 1.218 84 R HN -0.467 7.878 8.270 0.125 0.000 0.462 85 L N 3.545 124.740 121.223 -0.046 0.000 2.362 85 L HA 0.734 nan 4.340 nan 0.000 0.275 85 L C -1.794 175.075 176.870 -0.001 0.000 0.998 85 L CA -1.236 53.631 54.840 0.045 0.000 0.820 85 L CB 3.143 45.277 42.059 0.125 0.000 1.270 85 L HN 0.380 8.474 8.230 -0.227 0.000 0.415 86 V N 4.381 124.307 119.914 0.020 0.000 2.347 86 V HA 0.550 nan 4.120 nan 0.000 0.280 86 V C -1.241 174.869 176.094 0.026 0.000 1.021 86 V CA -0.814 61.493 62.300 0.013 0.000 0.847 86 V CB 0.667 32.500 31.823 0.016 0.000 0.990 86 V HN 0.580 8.792 8.190 0.037 0.000 0.444 87 I N 6.452 127.037 120.570 0.025 0.000 2.474 87 I HA 0.551 nan 4.170 nan 0.000 0.294 87 I C -0.581 175.552 176.117 0.027 0.000 1.005 87 I CA -1.704 59.614 61.300 0.030 0.000 1.113 87 I CB 3.122 41.142 38.000 0.033 0.000 1.289 87 I HN 0.378 8.598 8.210 0.017 0.000 0.436 88 G N 3.529 112.347 108.800 0.031 0.000 2.491 88 G HA2 -0.054 nan 3.960 nan 0.000 0.238 88 G HA3 -0.054 nan 3.960 nan 0.000 0.238 88 G C -1.721 173.190 174.900 0.019 0.000 1.277 88 G CA -0.421 44.697 45.100 0.030 0.000 0.851 88 G HN -0.065 8.246 8.290 0.034 0.000 0.573 89 Q N 3.703 123.508 119.800 0.009 0.000 2.300 89 Q HA -0.446 nan 4.340 nan 0.000 0.280 89 Q C 0.600 176.601 176.000 0.002 0.000 1.033 89 Q CA 1.340 57.145 55.803 0.002 0.000 0.903 89 Q CB 0.470 29.204 28.738 -0.007 0.000 1.195 89 Q HN -0.013 8.260 8.270 0.006 0.000 0.386 90 N N 5.153 123.855 118.700 0.003 0.000 2.800 90 N HA -0.538 nan 4.740 nan 0.000 0.250 90 N C -0.299 175.211 175.510 0.001 0.000 1.078 90 N CA 0.993 54.043 53.050 -0.001 0.000 0.804 90 N CB -0.886 37.599 38.487 -0.003 0.000 1.135 90 N HN 1.054 9.337 8.380 0.004 0.099 0.565 91 G N -5.311 103.494 108.800 0.007 0.000 2.234 91 G HA2 -0.522 nan 3.960 nan 0.000 0.260 91 G HA3 -0.522 nan 3.960 nan 0.000 0.260 91 G C -0.931 173.984 174.900 0.024 0.000 0.987 91 G CA 0.483 45.590 45.100 0.011 0.000 0.625 91 G HN 0.375 8.634 8.290 0.010 0.037 0.532 92 I N 2.771 123.359 120.570 0.030 0.000 2.452 92 I HA 0.276 nan 4.170 nan 0.000 0.287 92 I C -1.519 174.643 176.117 0.077 0.000 1.079 92 I CA -0.458 60.874 61.300 0.054 0.000 1.387 92 I CB -1.217 36.816 38.000 0.055 0.000 1.404 92 I HN -0.567 7.577 8.210 0.021 0.079 0.522 93 L N 9.430 130.706 121.223 0.089 0.000 2.661 93 L HA 0.204 nan 4.340 nan 0.000 0.263 93 L C -1.908 174.976 176.870 0.024 0.000 0.956 93 L CA -0.528 54.373 54.840 0.102 0.000 0.918 93 L CB 2.982 45.074 42.059 0.056 0.000 1.280 93 L HN 0.020 8.292 8.230 0.069 0.000 0.416 94 S N 3.703 119.359 115.700 -0.073 0.000 2.569 94 S HA 0.023 nan 4.470 nan 0.000 0.274 94 S C 0.984 175.447 174.600 -0.229 0.000 1.353 94 S CA 0.204 58.238 58.200 -0.277 0.000 1.023 94 S CB 1.641 64.405 63.200 -0.726 0.000 0.876 94 S HN -0.029 8.309 8.310 0.048 0.000 0.540 95 T N 5.140 119.579 114.554 -0.192 0.000 2.684 95 T HA -0.115 nan 4.350 nan 0.000 0.267 95 T C -0.091 174.492 174.700 -0.196 0.000 1.036 95 T CA 6.528 68.531 62.100 -0.162 0.000 1.148 95 T CB -2.205 66.580 68.868 -0.138 0.000 0.863 95 T HN 0.416 8.551 8.240 -0.176 0.000 0.436 96 P HA -0.132 nan 4.420 nan 0.000 0.217 96 P C 0.568 177.800 177.300 -0.114 0.000 1.150 96 P CA 2.599 65.598 63.100 -0.169 0.000 0.832 96 P CB -0.582 31.050 31.700 -0.114 0.000 0.787 97 A N -2.394 120.257 122.820 -0.282 0.000 1.898 97 A HA -0.188 nan 4.320 nan 0.000 0.216 97 A C 2.108 179.693 177.584 0.003 0.000 1.181 97 A CA 3.227 55.231 52.037 -0.055 0.000 0.620 97 A CB -0.655 18.340 19.000 -0.008 0.000 0.819 97 A HN -0.192 7.588 8.150 -0.488 0.077 0.442 98 V N -0.789 119.096 119.914 -0.048 0.000 2.343 98 V HA -0.504 nan 4.120 nan 0.000 0.247 98 V C 2.001 178.067 176.094 -0.048 0.000 1.051 98 V CA 4.426 66.706 62.300 -0.033 0.000 1.036 98 V CB -1.242 30.551 31.823 -0.050 0.000 0.654 98 V HN 0.338 8.473 8.190 -0.091 0.000 0.451 99 S N -0.908 114.741 115.700 -0.085 0.000 2.356 99 S HA -0.315 nan 4.470 nan 0.000 0.223 99 S C 1.473 176.040 174.600 -0.056 0.000 1.032 99 S CA 3.827 61.960 58.200 -0.112 0.000 1.005 99 S CB -0.215 62.868 63.200 -0.195 0.000 0.867 99 S HN -0.151 8.095 8.310 -0.107 0.000 0.449 100 C N 2.079 121.384 119.300 0.008 0.000 2.393 100 C HA -0.329 nan 4.460 nan 0.000 0.276 100 C C 1.835 176.852 174.990 0.045 0.000 1.215 100 C CA 3.639 62.693 59.018 0.059 0.000 1.743 100 C CB -1.657 26.196 27.740 0.188 0.000 2.044 100 C HN -0.042 8.204 8.230 0.027 0.000 0.464 101 I N 0.399 120.999 120.570 0.051 0.000 2.202 101 I HA -0.574 nan 4.170 nan 0.000 0.242 101 I C 1.749 177.875 176.117 0.015 0.000 1.091 101 I CA 4.393 65.717 61.300 0.039 0.000 1.368 101 I CB 0.043 38.071 38.000 0.047 0.000 1.058 101 I HN -0.362 7.884 8.210 0.061 0.000 0.410 102 I N -0.382 120.185 120.570 -0.004 0.000 2.113 102 I HA -0.682 nan 4.170 nan 0.000 0.242 102 I C 2.232 178.341 176.117 -0.013 0.000 1.064 102 I CA 4.602 65.892 61.300 -0.016 0.000 1.320 102 I CB -0.539 37.432 38.000 -0.048 0.000 1.028 102 I HN -0.316 7.888 8.210 -0.009 0.000 0.406 103 R N -1.918 118.572 120.500 -0.017 0.000 2.081 103 R HA -0.416 nan 4.340 nan 0.000 0.235 103 R C 2.037 178.338 176.300 0.002 0.000 1.131 103 R CA 3.466 59.560 56.100 -0.011 0.000 0.960 103 R CB -0.316 29.974 30.300 -0.017 0.000 0.856 103 R HN -0.560 7.695 8.270 -0.026 0.000 0.436 104 K N -0.669 119.736 120.400 0.008 0.000 2.002 104 K HA -0.204 nan 4.320 nan 0.000 0.209 104 K C 2.938 179.545 176.600 0.012 0.000 1.048 104 K CA 3.076 59.371 56.287 0.013 0.000 0.930 104 K CB 0.259 32.773 32.500 0.022 0.000 0.714 104 K HN -0.219 8.037 8.250 0.010 0.000 0.438 105 I N -7.360 113.218 120.570 0.013 0.000 3.812 105 I HA 0.082 nan 4.170 nan 0.000 0.320 105 I C -0.565 175.558 176.117 0.011 0.000 1.276 105 I CA 0.246 61.553 61.300 0.012 0.000 1.164 105 I CB 0.111 38.120 38.000 0.014 0.000 1.009 105 I HN -0.089 8.129 8.210 0.014 0.000 0.431 106 K N -3.593 116.812 120.400 0.008 0.000 3.096 106 K HA -0.354 nan 4.320 nan 0.000 0.266 106 K C -0.610 175.996 176.600 0.010 0.000 1.043 106 K CA 0.513 56.805 56.287 0.007 0.000 0.758 106 K CB -3.489 29.017 32.500 0.010 0.000 1.260 106 K HN -0.260 7.824 8.250 0.006 0.170 0.481 107 A N -2.613 120.212 122.820 0.009 0.000 2.425 107 A HA -0.050 nan 4.320 nan 0.000 0.242 107 A C 0.060 177.652 177.584 0.013 0.000 1.077 107 A CA 0.186 52.232 52.037 0.016 0.000 0.781 107 A CB 0.729 19.738 19.000 0.015 0.000 1.020 107 A HN -0.308 7.735 8.150 0.004 0.110 0.494 108 I N 0.018 120.609 120.570 0.034 0.000 2.493 108 I HA -0.247 nan 4.170 nan 0.000 0.254 108 I C -1.166 174.957 176.117 0.011 0.000 1.160 108 I CA 2.143 63.467 61.300 0.041 0.000 1.445 108 I CB 1.073 39.120 38.000 0.079 0.000 1.086 108 I HN -0.008 8.230 8.210 0.047 0.000 0.433 109 G N -7.059 101.742 108.800 0.001 0.000 2.325 109 G HA2 0.040 nan 3.960 nan 0.000 0.295 109 G HA3 0.040 nan 3.960 nan 0.000 0.295 109 G C -2.949 171.934 174.900 -0.027 0.000 1.274 109 G CA -0.148 44.881 45.100 -0.119 0.000 0.857 109 G HN -0.963 7.327 8.290 0.036 0.021 0.499 110 G N -2.936 105.827 108.800 -0.063 0.000 2.696 110 G HA2 0.983 nan 3.960 nan 0.000 0.295 110 G HA3 0.983 nan 3.960 nan 0.000 0.295 110 G C -2.612 172.377 174.900 0.148 0.000 1.398 110 G CA -0.893 44.235 45.100 0.047 0.000 0.920 110 G HN -0.034 7.995 8.290 -0.266 0.101 0.492 111 I N 1.967 122.630 120.570 0.156 0.000 2.362 111 I HA 0.598 nan 4.170 nan 0.000 0.289 111 I C -1.386 174.782 176.117 0.085 0.000 0.994 111 I CA -0.889 60.514 61.300 0.170 0.000 1.158 111 I CB 2.273 40.362 38.000 0.149 0.000 1.315 111 I HN 0.331 8.611 8.210 0.117 0.000 0.451 112 I N 7.274 127.881 120.570 0.061 0.000 2.339 112 I HA 0.372 nan 4.170 nan 0.000 0.290 112 I C -1.065 175.034 176.117 -0.030 0.000 0.994 112 I CA -0.999 60.305 61.300 0.008 0.000 1.191 112 I CB 1.285 39.275 38.000 -0.017 0.000 1.343 112 I HN 0.755 9.019 8.210 0.090 0.000 0.458 113 L N 9.212 130.401 121.223 -0.058 0.000 2.352 113 L HA 0.425 nan 4.340 nan 0.000 0.272 113 L C -1.749 174.974 176.870 -0.246 0.000 1.109 113 L CA -1.760 52.965 54.840 -0.192 0.000 0.952 113 L CB -2.675 39.358 42.059 -0.044 0.000 1.314 113 L HN 0.557 8.663 8.230 -0.021 0.111 0.427 114 T N 3.297 117.693 114.554 -0.263 0.000 2.933 114 T HA 0.438 nan 4.350 nan 0.000 0.305 114 T C -2.271 172.317 174.700 -0.187 0.000 1.092 114 T CA -1.477 60.520 62.100 -0.172 0.000 1.008 114 T CB 2.970 71.796 68.868 -0.070 0.000 1.102 114 T HN -0.517 7.535 8.240 -0.268 0.027 0.469 118 N N 4.075 122.368 118.700 -0.679 0.000 2.415 118 N HA 0.156 nan 4.740 nan 0.000 0.248 118 N C -1.737 173.662 175.510 -0.185 0.000 1.271 118 N CA -0.014 52.766 53.050 -0.450 0.000 0.913 118 N CB 0.282 38.596 38.487 -0.289 0.000 1.129 118 N HN -0.361 7.726 8.380 -0.489 0.000 0.444 119 P HA -0.034 nan 4.420 nan 0.000 0.271 119 P C -1.315 176.086 177.300 0.168 0.000 1.218 119 P CA -0.220 62.895 63.100 0.025 0.000 0.780 119 P CB 0.685 32.344 31.700 -0.069 0.000 0.901 120 G N -0.529 108.464 108.800 0.322 0.000 2.667 120 G HA2 0.688 nan 3.960 nan 0.000 0.310 120 G HA3 0.688 nan 3.960 nan 0.000 0.310 120 G C -1.359 173.608 174.900 0.112 0.000 1.259 120 G CA -1.422 43.859 45.100 0.302 0.000 1.019 120 G HN 0.209 8.730 8.290 0.386 0.000 0.496 121 G N -1.493 107.360 108.800 0.088 0.000 2.603 121 G HA2 -0.189 nan 3.960 nan 0.000 0.686 121 G HA3 -0.189 nan 3.960 nan 0.000 0.686 121 G C -1.559 173.064 174.900 -0.462 0.000 1.286 121 G CA -0.590 44.397 45.100 -0.187 0.000 0.871 121 G HN -0.788 7.655 8.290 0.255 0.000 0.568 122 P HA -0.246 nan 4.420 nan 0.000 0.218 122 P C -0.482 176.658 177.300 -0.268 0.000 1.146 122 P CA 2.420 65.078 63.100 -0.737 0.000 0.820 122 P CB 0.150 31.480 31.700 -0.616 0.000 0.778 123 N N -5.714 112.872 118.700 -0.190 0.000 2.254 123 N HA 0.035 nan 4.740 nan 0.000 0.190 123 N C 0.214 175.709 175.510 -0.025 0.000 1.107 123 N CA 0.111 53.108 53.050 -0.088 0.000 0.869 123 N CB 0.855 39.291 38.487 -0.086 0.000 0.983 123 N HN 0.136 8.331 8.380 -0.232 0.046 0.487 124 G N 0.438 109.241 108.800 0.004 0.000 2.485 124 G HA2 0.002 nan 3.960 nan 0.000 0.260 124 G HA3 0.002 nan 3.960 nan 0.000 0.260 124 G C -1.814 173.155 174.900 0.116 0.000 1.459 124 G CA -0.603 44.537 45.100 0.067 0.000 1.060 124 G HN -0.075 8.078 8.290 -0.026 0.121 0.546 125 D N -1.119 119.367 120.400 0.144 0.000 2.228 125 D HA 0.808 nan 4.640 nan 0.000 0.247 125 D C -2.035 174.427 176.300 0.269 0.000 0.995 125 D CA -0.415 53.690 54.000 0.175 0.000 0.903 125 D CB 3.374 44.228 40.800 0.090 0.000 1.205 125 D HN 0.285 8.621 8.370 0.126 0.110 0.459 126 F N 2.317 122.363 119.950 0.159 0.000 2.540 126 F HA 0.353 nan 4.527 nan 0.000 0.317 126 F C -2.561 173.302 175.800 0.106 0.000 1.104 126 F CA -0.917 57.136 58.000 0.088 0.000 0.913 126 F CB 3.807 42.762 39.000 -0.075 0.000 1.170 126 F HN 0.749 9.293 8.300 0.407 0.000 0.450 127 G N 3.056 111.429 108.800 -0.711 0.000 2.591 127 G HA2 0.601 nan 3.960 nan 0.000 0.306 127 G HA3 0.601 nan 3.960 nan 0.000 0.306 127 G C -2.338 172.349 174.900 -0.355 0.000 1.334 127 G CA -1.384 43.536 45.100 -0.301 0.000 0.981 127 G HN 0.041 7.591 8.290 -1.234 0.000 0.491 128 I N 1.977 122.539 120.570 -0.014 0.000 2.420 128 I HA 0.260 nan 4.170 nan 0.000 0.282 128 I C -2.058 174.194 176.117 0.224 0.000 1.019 128 I CA -0.636 60.739 61.300 0.125 0.000 1.130 128 I CB 2.142 40.370 38.000 0.380 0.000 1.262 128 I HN 0.374 8.536 8.210 0.095 0.105 0.454 129 K N 7.710 128.199 120.400 0.148 0.000 2.164 129 K HA 0.454 nan 4.320 nan 0.000 0.258 129 K C -2.440 174.300 176.600 0.233 0.000 0.951 129 K CA -1.944 54.448 56.287 0.175 0.000 0.844 129 K CB 3.977 36.523 32.500 0.077 0.000 1.099 129 K HN 0.524 8.820 8.250 0.076 0.000 0.435 130 F N 4.451 124.441 119.950 0.067 0.000 2.444 130 F HA 0.492 nan 4.527 nan 0.000 0.342 130 F C -2.109 173.699 175.800 0.013 0.000 1.121 130 F CA -2.668 55.348 58.000 0.026 0.000 0.997 130 F CB 2.625 41.627 39.000 0.004 0.000 1.130 130 F HN 0.396 8.887 8.300 0.320 0.000 0.454 131 N N 6.709 125.179 118.700 -0.383 0.000 2.417 131 N HA 0.775 nan 4.740 nan 0.000 0.300 131 N C -0.815 174.246 175.510 -0.748 0.000 1.102 131 N CA -0.840 51.955 53.050 -0.425 0.000 0.886 131 N CB 2.797 41.137 38.487 -0.244 0.000 1.203 131 N HN 0.327 8.563 8.380 -0.240 0.000 0.496 132 I N -2.542 117.721 120.570 -0.511 0.000 3.830 132 I HA 0.731 nan 4.170 nan 0.000 0.272 132 I C 0.753 176.732 176.117 -0.229 0.000 1.333 132 I CA -2.109 58.916 61.300 -0.458 0.000 1.006 132 I CB 2.168 39.989 38.000 -0.299 0.000 1.472 132 I HN 0.875 8.883 8.210 -0.336 0.000 0.604 133 S N 1.281 116.901 115.700 -0.133 0.000 2.465 133 S HA -0.376 nan 4.470 nan 0.000 0.241 133 S C 0.339 174.906 174.600 -0.055 0.000 1.000 133 S CA 3.309 61.468 58.200 -0.069 0.000 0.964 133 S CB -0.557 62.626 63.200 -0.029 0.000 0.763 133 S HN 0.583 8.821 8.310 -0.120 0.000 0.512 134 N N -3.100 115.567 118.700 -0.056 0.000 2.322 134 N HA 0.053 nan 4.740 nan 0.000 0.194 134 N C 1.068 176.548 175.510 -0.049 0.000 1.126 134 N CA -0.766 52.266 53.050 -0.030 0.000 0.845 134 N CB -0.471 38.016 38.487 -0.001 0.000 0.976 134 N HN -0.509 7.795 8.380 -0.069 0.034 0.475 135 G N -0.332 108.416 108.800 -0.087 0.000 2.179 135 G HA2 -0.384 nan 3.960 nan 0.000 0.260 135 G HA3 -0.384 nan 3.960 nan 0.000 0.260 135 G C -0.384 174.419 174.900 -0.160 0.000 0.977 135 G CA 0.501 45.531 45.100 -0.116 0.000 0.641 135 G HN 0.533 8.568 8.290 -0.098 0.196 0.533 136 G N -0.008 108.715 108.800 -0.130 0.000 2.521 136 G HA2 0.508 nan 3.960 nan 0.000 0.323 136 G HA3 0.508 nan 3.960 nan 0.000 0.323 136 G C -3.124 171.706 174.900 -0.116 0.000 1.211 136 G CA -2.584 42.437 45.100 -0.133 0.000 0.979 136 G HN -0.279 8.184 8.290 -0.092 -0.228 0.490 137 P HA -0.106 nan 4.420 nan 0.000 0.268 137 P C -1.444 175.833 177.300 -0.038 0.000 1.205 137 P CA -0.056 63.018 63.100 -0.043 0.000 0.771 137 P CB 0.386 32.100 31.700 0.024 0.000 0.858 138 A N 5.158 127.949 122.820 -0.050 0.000 2.520 138 A HA 0.055 nan 4.320 nan 0.000 0.245 138 A C -1.435 176.171 177.584 0.037 0.000 1.072 138 A CA -1.579 50.452 52.037 -0.009 0.000 0.761 138 A CB -0.635 18.436 19.000 0.118 0.000 1.004 138 A HN 0.036 8.156 8.150 -0.049 0.000 0.499 139 P HA 0.103 nan 4.420 nan 0.000 0.276 139 P C 0.276 177.598 177.300 0.037 0.000 1.261 139 P CA -0.881 62.226 63.100 0.012 0.000 0.800 139 P CB 0.952 32.648 31.700 -0.008 0.000 1.066 140 E N 1.084 121.298 120.200 0.024 0.000 2.114 140 E HA -0.475 nan 4.350 nan 0.000 0.199 140 E C 1.880 178.518 176.600 0.063 0.000 1.008 140 E CA 4.220 60.647 56.400 0.044 0.000 0.810 140 E CB -0.203 29.515 29.700 0.029 0.000 0.739 140 E HN 0.524 8.881 8.360 -0.004 0.000 0.456 141 A N -1.665 121.185 122.820 0.051 0.000 1.940 141 A HA -0.186 nan 4.320 nan 0.000 0.219 141 A C 2.572 180.200 177.584 0.074 0.000 1.176 141 A CA 2.940 55.011 52.037 0.057 0.000 0.631 141 A CB -0.855 18.170 19.000 0.042 0.000 0.814 141 A HN 0.362 8.525 8.150 0.035 0.008 0.446 142 I N -3.716 116.906 120.570 0.085 0.000 2.400 142 I HA -0.224 nan 4.170 nan 0.000 0.248 142 I C 1.790 177.987 176.117 0.134 0.000 1.109 142 I CA 2.080 63.449 61.300 0.115 0.000 1.425 142 I CB -0.685 37.403 38.000 0.146 0.000 1.094 142 I HN -0.113 8.019 8.210 0.075 0.122 0.425 143 T N -0.456 114.182 114.554 0.139 0.000 2.962 143 T HA -0.296 nan 4.350 nan 0.000 0.270 143 T C 2.104 176.914 174.700 0.182 0.000 1.088 143 T CA 4.190 66.388 62.100 0.163 0.000 1.127 143 T CB -0.718 68.239 68.868 0.148 0.000 0.883 143 T HN 0.268 8.578 8.240 0.118 0.000 0.493 144 D N 2.751 123.247 120.400 0.159 0.000 2.084 144 D HA -0.195 nan 4.640 nan 0.000 0.196 144 D C 1.539 177.949 176.300 0.183 0.000 0.985 144 D CA 4.025 58.142 54.000 0.196 0.000 0.826 144 D CB -0.220 40.666 40.800 0.143 0.000 0.978 144 D HN 0.312 8.631 8.370 0.128 0.127 0.456 145 K N 0.328 120.798 120.400 0.115 0.000 2.074 145 K HA -0.316 nan 4.320 nan 0.000 0.209 145 K C 2.376 179.012 176.600 0.061 0.000 1.048 145 K CA 3.241 59.569 56.287 0.070 0.000 0.926 145 K CB -0.072 32.459 32.500 0.051 0.000 0.713 145 K HN -0.755 7.559 8.250 0.106 0.000 0.444 146 I N -1.260 119.354 120.570 0.074 0.000 2.286 146 I HA -0.502 nan 4.170 nan 0.000 0.248 146 I C 1.921 178.136 176.117 0.164 0.000 1.115 146 I CA 3.818 65.138 61.300 0.032 0.000 1.392 146 I CB -0.106 37.880 38.000 -0.023 0.000 1.065 146 I HN -0.432 7.832 8.210 0.090 0.000 0.418 147 F N 1.052 121.049 119.950 0.080 0.000 2.102 147 F HA -0.438 nan 4.527 nan 0.000 0.298 147 F C 1.511 177.351 175.800 0.067 0.000 1.105 147 F CA 2.871 60.932 58.000 0.101 0.000 1.239 147 F CB -0.391 38.665 39.000 0.093 0.000 0.991 147 F HN -0.052 8.367 8.300 0.336 0.083 0.474 148 Q N -1.284 118.470 119.800 -0.076 0.000 2.002 148 Q HA -0.400 nan 4.340 nan 0.000 0.204 148 Q C 2.927 178.839 176.000 -0.147 0.000 0.988 148 Q CA 2.653 58.340 55.803 -0.195 0.000 0.843 148 Q CB -0.781 27.915 28.738 -0.071 0.000 0.908 148 Q HN 0.156 8.480 8.270 0.090 0.000 0.420 149 I N -1.168 119.365 120.570 -0.062 0.000 2.208 149 I HA -0.556 nan 4.170 nan 0.000 0.245 149 I C 2.004 178.103 176.117 -0.030 0.000 1.097 149 I CA 3.801 65.074 61.300 -0.045 0.000 1.363 149 I CB -0.246 37.728 38.000 -0.043 0.000 1.051 149 I HN -0.090 8.102 8.210 -0.031 0.000 0.413 150 S N -1.552 114.150 115.700 0.003 0.000 2.423 150 S HA -0.275 nan 4.470 nan 0.000 0.231 150 S C 1.801 176.417 174.600 0.027 0.000 1.014 150 S CA 3.654 61.890 58.200 0.060 0.000 0.965 150 S CB 0.070 63.390 63.200 0.200 0.000 0.785 150 S HN 0.109 8.434 8.310 0.024 0.000 0.495 151 K N -2.521 117.823 120.400 -0.094 0.000 2.314 151 K HA 0.075 nan 4.320 nan 0.000 0.198 151 K C 1.395 177.948 176.600 -0.078 0.000 1.045 151 K CA 1.525 57.744 56.287 -0.114 0.000 0.988 151 K CB 0.129 32.440 32.500 -0.315 0.000 0.783 151 K HN -0.334 7.695 8.250 -0.175 0.116 0.484 152 T N -5.632 108.877 114.554 -0.074 0.000 3.092 152 T HA 0.144 nan 4.350 nan 0.000 0.258 152 T C 0.177 174.866 174.700 -0.020 0.000 1.031 152 T CA -0.937 61.134 62.100 -0.048 0.000 0.925 152 T CB 0.352 69.186 68.868 -0.058 0.000 1.036 152 T HN -0.525 7.660 8.240 -0.092 0.000 0.544 153 I N 2.538 123.108 120.570 -0.000 0.000 2.598 153 I HA -0.213 nan 4.170 nan 0.000 0.284 153 I C -1.272 174.866 176.117 0.035 0.000 1.140 153 I CA 0.693 62.007 61.300 0.023 0.000 1.420 153 I CB 0.936 38.963 38.000 0.046 0.000 1.387 153 I HN -0.476 7.673 8.210 -0.001 0.060 0.553 154 E N 5.921 126.138 120.200 0.028 0.000 2.413 154 E HA -0.015 nan 4.350 nan 0.000 0.203 154 E C -0.547 176.070 176.600 0.028 0.000 0.957 154 E CA 0.610 57.023 56.400 0.022 0.000 0.950 154 E CB 1.242 30.943 29.700 0.002 0.000 0.957 154 E HN 0.342 8.714 8.360 0.020 0.000 0.497 155 E N -2.445 117.780 120.200 0.041 0.000 2.390 155 E HA 0.461 nan 4.350 nan 0.000 0.277 155 E C -1.720 174.936 176.600 0.095 0.000 0.939 155 E CA -1.034 55.378 56.400 0.020 0.000 0.769 155 E CB 3.567 33.250 29.700 -0.029 0.000 1.251 155 E HN -0.632 7.755 8.360 0.044 0.000 0.450 156 Y N -2.593 117.701 120.300 -0.011 0.000 2.524 156 Y HA 0.697 nan 4.550 nan 0.000 0.347 156 Y C -2.742 173.141 175.900 -0.028 0.000 1.005 156 Y CA -2.793 55.294 58.100 -0.021 0.000 1.025 156 Y CB 3.367 41.820 38.460 -0.011 0.000 1.275 156 Y HN 0.706 8.854 8.280 -0.220 0.000 0.460 157 A N 2.411 125.311 122.820 0.133 0.000 2.317 157 A HA 0.833 nan 4.320 nan 0.000 0.327 157 A C -1.990 175.655 177.584 0.102 0.000 1.178 157 A CA -1.742 50.314 52.037 0.033 0.000 0.817 157 A CB 1.392 20.388 19.000 -0.007 0.000 1.189 157 A HN 0.354 8.944 8.150 0.174 -0.336 0.489 158 I N 2.106 122.702 120.570 0.044 0.000 2.722 158 I HA 0.260 nan 4.170 nan 0.000 0.295 158 I C -2.074 174.024 176.117 -0.032 0.000 1.161 158 I CA -1.174 60.151 61.300 0.042 0.000 1.032 158 I CB 4.762 42.868 38.000 0.176 0.000 1.244 158 I HN 0.493 8.692 8.210 -0.019 0.000 0.421 159 C N 9.293 128.546 119.300 -0.078 0.000 2.135 159 C HA 0.449 nan 4.460 nan 0.000 0.345 159 C C -0.040 174.913 174.990 -0.061 0.000 1.067 159 C CA -2.949 56.018 59.018 -0.085 0.000 1.517 159 C CB -2.422 25.234 27.740 -0.141 0.000 1.923 159 C HN 0.420 8.467 8.230 -0.110 0.117 0.466 160 P HA -0.161 nan 4.420 nan 0.000 0.225 160 P C -0.792 176.496 177.300 -0.020 0.000 1.148 160 P CA 2.086 65.176 63.100 -0.017 0.000 0.779 160 P CB -0.158 31.541 31.700 -0.002 0.000 0.780 161 D N -2.976 117.410 120.400 -0.023 0.000 2.350 161 D HA 0.059 nan 4.640 nan 0.000 0.213 161 D C -0.830 175.461 176.300 -0.015 0.000 1.031 161 D CA 0.549 54.542 54.000 -0.010 0.000 0.861 161 D CB 0.269 41.072 40.800 0.005 0.000 0.926 161 D HN 0.168 8.469 8.370 -0.028 0.053 0.520 162 L N 1.329 122.513 121.223 -0.063 0.000 2.360 162 L HA 0.039 nan 4.340 nan 0.000 0.276 162 L C -1.760 175.053 176.870 -0.095 0.000 1.121 162 L CA 0.460 55.225 54.840 -0.125 0.000 0.845 162 L CB 0.523 42.423 42.059 -0.266 0.000 1.143 162 L HN -0.787 7.341 8.230 -0.075 0.057 0.452 163 K N 3.810 124.190 120.400 -0.033 0.000 2.427 163 K HA 0.474 nan 4.320 nan 0.000 0.252 163 K C -1.551 175.092 176.600 0.072 0.000 0.931 163 K CA -1.193 55.097 56.287 0.004 0.000 0.793 163 K CB 3.124 35.643 32.500 0.031 0.000 1.211 163 K HN 0.013 8.277 8.250 0.024 0.000 0.426 164 V N 2.590 122.545 119.914 0.069 0.000 2.555 164 V HA 0.176 nan 4.120 nan 0.000 0.302 164 V C -1.317 174.836 176.094 0.098 0.000 1.038 164 V CA -1.693 60.699 62.300 0.152 0.000 0.887 164 V CB 2.271 34.178 31.823 0.139 0.000 0.991 164 V HN 0.483 9.037 8.190 0.023 -0.350 0.434 165 D N 4.503 124.961 120.400 0.097 0.000 2.316 165 D HA 0.097 nan 4.640 nan 0.000 0.245 165 D C 0.652 176.977 176.300 0.042 0.000 1.171 165 D CA -0.374 53.656 54.000 0.050 0.000 0.856 165 D CB 1.123 41.945 40.800 0.036 0.000 1.090 165 D HN -0.221 8.412 8.370 0.129 -0.186 0.476 166 L N 6.698 127.935 121.223 0.024 0.000 2.418 166 L HA 0.042 nan 4.340 nan 0.000 0.218 166 L C 1.167 178.043 176.870 0.010 0.000 1.125 166 L CA 0.553 55.404 54.840 0.018 0.000 0.835 166 L CB 0.129 42.191 42.059 0.006 0.000 0.953 166 L HN 0.371 8.611 8.230 0.017 0.000 0.454 167 G N -2.205 106.600 108.800 0.007 0.000 2.813 167 G HA2 -0.085 nan 3.960 nan 0.000 0.209 167 G HA3 -0.085 nan 3.960 nan 0.000 0.209 167 G C -0.952 173.949 174.900 0.001 0.000 1.150 167 G CA 0.550 45.651 45.100 0.002 0.000 0.785 167 G HN -0.174 8.353 8.290 0.009 -0.232 0.535 168 V N 3.107 123.023 119.914 0.005 0.000 2.334 168 V HA 0.024 nan 4.120 nan 0.000 0.267 168 V C -0.600 175.493 176.094 -0.002 0.000 1.040 168 V CA -0.384 61.916 62.300 0.000 0.000 0.866 168 V CB -0.037 31.787 31.823 0.001 0.000 1.019 168 V HN -0.961 7.161 8.190 0.010 0.074 0.468 169 L N 7.956 129.175 121.223 -0.006 0.000 2.485 169 L HA -0.054 nan 4.340 nan 0.000 0.275 169 L C 0.671 177.533 176.870 -0.013 0.000 1.207 169 L CA 0.366 55.201 54.840 -0.008 0.000 0.855 169 L CB -0.373 41.681 42.059 -0.008 0.000 1.114 169 L HN 0.272 8.498 8.230 -0.007 0.000 0.485 170 G N 2.854 111.645 108.800 -0.015 0.000 2.353 170 G HA2 -0.087 nan 3.960 nan 0.000 0.615 170 G HA3 -0.087 nan 3.960 nan 0.000 0.615 170 G C -2.444 172.437 174.900 -0.031 0.000 1.280 170 G CA -0.848 44.238 45.100 -0.024 0.000 1.000 170 G HN -0.413 7.871 8.290 -0.010 0.000 0.516 171 K N 1.244 121.617 120.400 -0.046 0.000 2.234 171 K HA 0.247 nan 4.320 nan 0.000 0.282 171 K C -0.872 175.669 176.600 -0.098 0.000 1.039 171 K CA 0.046 56.294 56.287 -0.065 0.000 0.928 171 K CB 0.464 32.924 32.500 -0.067 0.000 1.039 171 K HN 0.216 8.440 8.250 -0.044 0.000 0.470 172 Q N 6.287 126.017 119.800 -0.116 0.000 2.340 172 Q HA 0.315 nan 4.340 nan 0.000 0.268 172 Q C -1.728 174.075 176.000 -0.328 0.000 1.031 172 Q CA -0.908 54.751 55.803 -0.240 0.000 0.804 172 Q CB 3.641 32.292 28.738 -0.144 0.000 1.286 172 Q HN 0.431 8.653 8.270 -0.079 0.000 0.448 173 Q N 1.539 121.022 119.800 -0.528 0.000 2.365 173 Q HA 0.731 nan 4.340 nan 0.000 0.269 173 Q C -0.946 174.718 176.000 -0.560 0.000 1.061 173 Q CA -1.083 54.505 55.803 -0.359 0.000 0.816 173 Q CB 3.419 32.044 28.738 -0.187 0.000 1.325 173 Q HN 0.311 8.247 8.270 -0.557 0.000 0.446 174 F N 1.549 121.522 119.950 0.038 0.000 2.565 174 F HA 0.262 nan 4.527 nan 0.000 0.313 174 F C -1.379 174.470 175.800 0.082 0.000 1.091 174 F CA -1.329 56.720 58.000 0.082 0.000 0.915 174 F CB 3.185 42.281 39.000 0.160 0.000 1.208 174 F HN 0.764 9.274 8.300 0.350 0.000 0.453 175 D N 1.937 122.468 120.400 0.218 0.000 2.175 175 D HA 0.298 nan 4.640 nan 0.000 0.248 175 D C -1.301 175.082 176.300 0.138 0.000 1.047 175 D CA -0.148 53.930 54.000 0.131 0.000 0.883 175 D CB 1.904 42.738 40.800 0.057 0.000 1.180 175 D HN 0.118 8.605 8.370 0.194 0.000 0.438 176 L N 0.351 121.636 121.223 0.104 0.000 2.313 176 L HA 0.194 nan 4.340 nan 0.000 0.283 176 L C -0.446 176.454 176.870 0.050 0.000 1.013 176 L CA -1.794 53.088 54.840 0.070 0.000 0.816 176 L CB 1.694 43.786 42.059 0.055 0.000 1.236 176 L HN 0.279 8.567 8.230 0.097 0.000 0.419 177 E N 7.198 127.421 120.200 0.038 0.000 3.131 177 E HA -0.494 nan 4.350 nan 0.000 0.258 177 E C -0.574 176.047 176.600 0.036 0.000 0.901 177 E CA 2.026 58.445 56.400 0.031 0.000 0.964 177 E CB 0.158 29.871 29.700 0.022 0.000 0.903 177 E HN 0.473 8.747 8.360 0.033 0.105 0.537 178 N N 0.428 119.153 118.700 0.041 0.000 2.922 178 N HA -0.314 nan 4.740 nan 0.000 0.231 178 N C -0.594 174.967 175.510 0.085 0.000 0.889 178 N CA 1.561 54.645 53.050 0.056 0.000 1.027 178 N CB -0.909 37.605 38.487 0.045 0.000 1.059 178 N HN 0.350 8.752 8.380 0.035 0.000 0.613 179 K N -0.098 120.350 120.400 0.080 0.000 2.258 179 K HA -0.011 nan 4.320 nan 0.000 0.264 179 K C 0.030 176.714 176.600 0.139 0.000 1.007 179 K CA -0.037 56.317 56.287 0.112 0.000 0.941 179 K CB 0.303 32.855 32.500 0.087 0.000 0.966 179 K HN -0.501 7.659 8.250 0.061 0.126 0.480 180 F N 2.129 122.099 119.950 0.033 0.000 2.619 180 F HA -0.047 nan 4.527 nan 0.000 0.293 180 F C -0.103 175.721 175.800 0.039 0.000 1.119 180 F CA 1.158 59.177 58.000 0.031 0.000 1.445 180 F CB 1.032 40.046 39.000 0.024 0.000 1.119 180 F HN 0.176 8.648 8.300 0.288 0.000 0.573 181 K N 0.793 121.274 120.400 0.135 0.000 2.207 181 K HA 0.465 nan 4.320 nan 0.000 0.255 181 K C -2.427 174.218 176.600 0.074 0.000 0.941 181 K CA -3.223 53.110 56.287 0.077 0.000 0.825 181 K CB 1.483 34.067 32.500 0.141 0.000 1.119 181 K HN -0.380 7.982 8.250 0.187 0.000 0.430 182 P HA 0.309 nan 4.420 nan 0.000 0.278 182 P C -1.253 176.173 177.300 0.210 0.000 1.258 182 P CA -0.969 62.203 63.100 0.119 0.000 0.811 182 P CB 0.756 32.491 31.700 0.059 0.000 1.063 183 F N 1.000 121.028 119.950 0.130 0.000 2.394 183 F HA 0.257 nan 4.527 nan 0.000 0.340 183 F C -1.612 174.313 175.800 0.208 0.000 1.105 183 F CA -1.800 56.282 58.000 0.136 0.000 1.124 183 F CB 2.072 41.136 39.000 0.105 0.000 1.145 183 F HN 0.342 8.800 8.300 0.428 0.099 0.505 184 T N 8.980 123.224 114.554 -0.518 0.000 2.829 184 T HA 0.539 nan 4.350 nan 0.000 0.280 184 T C -1.914 172.406 174.700 -0.633 0.000 0.999 184 T CA -0.512 61.340 62.100 -0.413 0.000 0.983 184 T CB 2.117 70.871 68.868 -0.189 0.000 0.968 184 T HN 0.803 8.763 8.240 -0.468 0.000 0.446 185 V N 5.774 125.485 119.914 -0.339 0.000 2.407 185 V HA 0.434 nan 4.120 nan 0.000 0.291 185 V C -1.617 174.432 176.094 -0.074 0.000 1.018 185 V CA -0.899 61.289 62.300 -0.188 0.000 0.842 185 V CB 1.348 33.176 31.823 0.010 0.000 0.996 185 V HN 0.682 8.768 8.190 -0.174 0.000 0.426 186 E N 7.524 127.688 120.200 -0.059 0.000 2.081 186 E HA 0.534 nan 4.350 nan 0.000 0.276 186 E C -0.751 175.843 176.600 -0.009 0.000 0.950 186 E CA -1.520 54.861 56.400 -0.033 0.000 0.776 186 E CB 1.150 30.831 29.700 -0.030 0.000 1.094 186 E HN 0.318 8.638 8.360 -0.066 0.000 0.402 187 I N 5.182 125.751 120.570 -0.002 0.000 2.575 187 I HA 0.408 nan 4.170 nan 0.000 0.285 187 I C -0.794 175.325 176.117 0.003 0.000 1.085 187 I CA -0.964 60.340 61.300 0.006 0.000 1.403 187 I CB -0.206 37.800 38.000 0.010 0.000 1.409 187 I HN 0.613 8.820 8.210 -0.006 0.000 0.557 188 V N 6.743 126.662 119.914 0.008 0.000 2.876 188 V HA 0.225 nan 4.120 nan 0.000 0.312 188 V C -2.032 174.066 176.094 0.006 0.000 1.085 188 V CA -1.889 60.417 62.300 0.009 0.000 0.945 188 V CB 4.698 36.532 31.823 0.018 0.000 1.017 188 V HN 0.016 8.213 8.190 0.012 0.000 0.428 189 D N 4.172 124.572 120.400 0.001 0.000 2.488 189 D HA -0.097 nan 4.640 nan 0.000 0.238 189 D C 0.764 177.055 176.300 -0.016 0.000 1.138 189 D CA 1.237 55.229 54.000 -0.013 0.000 0.873 189 D CB 0.754 41.546 40.800 -0.012 0.000 1.183 189 D HN 0.304 8.677 8.370 0.004 0.000 0.458 190 S N 5.106 120.776 115.700 -0.050 0.000 2.383 190 S HA -0.237 nan 4.470 nan 0.000 0.229 190 S C 1.494 176.029 174.600 -0.108 0.000 1.030 190 S CA 2.974 61.139 58.200 -0.059 0.000 1.002 190 S CB 0.166 63.299 63.200 -0.112 0.000 0.829 190 S HN 0.409 8.685 8.310 -0.057 0.000 0.467 191 V N 1.148 120.926 119.914 -0.226 0.000 3.174 191 V HA -0.007 nan 4.120 nan 0.000 0.254 191 V C 1.298 177.435 176.094 0.071 0.000 1.120 191 V CA 2.496 64.669 62.300 -0.211 0.000 1.114 191 V CB -0.786 30.828 31.823 -0.349 0.000 0.756 191 V HN -0.540 7.617 8.190 -0.198 -0.085 0.467 192 E N 1.198 121.427 120.200 0.049 0.000 2.031 192 E HA -0.389 nan 4.350 nan 0.000 0.193 192 E C 1.395 178.058 176.600 0.106 0.000 0.994 192 E CA 3.634 60.078 56.400 0.073 0.000 0.800 192 E CB -0.529 29.194 29.700 0.038 0.000 0.752 192 E HN -0.236 8.283 8.360 0.014 -0.150 0.447 193 A N -1.597 121.294 122.820 0.118 0.000 1.902 193 A HA -0.271 nan 4.320 nan 0.000 0.217 193 A C 1.864 179.540 177.584 0.154 0.000 1.181 193 A CA 3.182 55.286 52.037 0.113 0.000 0.623 193 A CB -1.140 17.925 19.000 0.108 0.000 0.818 193 A HN 0.389 8.605 8.150 0.110 0.000 0.443 194 Y N 0.110 120.485 120.300 0.126 0.000 2.200 194 Y HA -0.431 nan 4.550 nan 0.000 0.290 194 Y C 1.080 177.090 175.900 0.184 0.000 1.137 194 Y CA 2.783 60.986 58.100 0.171 0.000 1.163 194 Y CB -0.218 38.404 38.460 0.270 0.000 0.988 194 Y HN -0.379 8.129 8.280 0.380 0.000 0.518 195 A N -1.728 121.186 122.820 0.157 0.000 1.930 195 A HA -0.343 nan 4.320 nan 0.000 0.217 195 A C 1.996 179.589 177.584 0.015 0.000 1.175 195 A CA 3.292 55.394 52.037 0.107 0.000 0.627 195 A CB -0.818 18.307 19.000 0.208 0.000 0.815 195 A HN 0.354 8.694 8.150 0.317 0.000 0.443 196 T N 1.787 116.341 114.554 -0.000 0.000 2.788 196 T HA -0.359 nan 4.350 nan 0.000 0.268 196 T C 1.884 176.517 174.700 -0.112 0.000 1.044 196 T CA 4.776 66.844 62.100 -0.054 0.000 1.139 196 T CB -0.496 68.360 68.868 -0.019 0.000 0.867 196 T HN -0.093 8.174 8.240 0.044 0.000 0.454 197 M N 2.224 121.764 119.600 -0.101 0.000 2.065 197 M HA -0.432 nan 4.480 nan 0.000 0.259 197 M C 1.528 177.707 176.300 -0.201 0.000 1.069 197 M CA 4.153 59.376 55.300 -0.128 0.000 1.110 197 M CB -0.016 32.521 32.600 -0.105 0.000 1.328 197 M HN -0.297 7.957 8.290 -0.060 0.000 0.405 198 L N -2.834 118.255 121.223 -0.223 0.000 2.131 198 L HA -0.434 nan 4.340 nan 0.000 0.210 198 L C 2.012 178.680 176.870 -0.336 0.000 1.092 198 L CA 2.654 57.424 54.840 -0.117 0.000 0.759 198 L CB -0.816 41.302 42.059 0.097 0.000 0.903 198 L HN -0.097 7.973 8.230 -0.267 0.000 0.435 199 R N -1.803 118.315 120.500 -0.637 0.000 2.148 199 R HA -0.349 nan 4.340 nan 0.000 0.227 199 R C 1.834 177.757 176.300 -0.628 0.000 1.103 199 R CA 3.417 58.792 56.100 -1.208 0.000 0.983 199 R CB -0.311 29.563 30.300 -0.711 0.000 0.874 199 R HN 0.335 8.280 8.270 -0.372 0.102 0.451 200 N N -1.721 116.758 118.700 -0.368 0.000 2.395 200 N HA -0.115 nan 4.740 nan 0.000 0.175 200 N C 1.144 176.522 175.510 -0.220 0.000 1.029 200 N CA 2.146 55.058 53.050 -0.230 0.000 0.897 200 N CB 0.422 38.820 38.487 -0.148 0.000 0.991 200 N HN -0.536 7.532 8.380 -0.327 0.116 0.441 201 I N -0.910 119.465 120.570 -0.325 0.000 2.277 201 I HA -0.262 nan 4.170 nan 0.000 0.243 201 I C -0.268 175.520 176.117 -0.549 0.000 1.094 201 I CA 3.682 64.690 61.300 -0.487 0.000 1.393 201 I CB 0.867 38.355 38.000 -0.854 0.000 1.078 201 I HN -0.584 7.315 8.210 -0.341 0.106 0.417 202 F N -3.114 116.783 119.950 -0.089 0.000 2.461 202 F HA 0.062 nan 4.527 nan 0.000 0.337 202 F C -0.885 174.939 175.800 0.039 0.000 1.079 202 F CA -1.200 56.809 58.000 0.015 0.000 1.032 202 F CB 1.435 40.522 39.000 0.146 0.000 1.327 202 F HN -0.328 7.818 8.300 -0.256 0.000 0.491 203 D N 1.009 121.622 120.400 0.355 0.000 2.467 203 D HA 0.092 nan 4.640 nan 0.000 0.220 203 D C 0.612 177.142 176.300 0.383 0.000 1.103 203 D CA -2.134 52.013 54.000 0.244 0.000 0.886 203 D CB -0.405 40.493 40.800 0.164 0.000 1.025 203 D HN 0.248 8.871 8.370 0.421 0.000 0.514 204 F N 4.400 124.385 119.950 0.058 0.000 2.451 204 F HA -0.249 nan 4.527 nan 0.000 0.299 204 F C 1.211 177.020 175.800 0.016 0.000 1.101 204 F CA 0.624 58.643 58.000 0.032 0.000 1.436 204 F CB -0.414 38.605 39.000 0.032 0.000 1.074 204 F HN 0.019 8.519 8.300 0.334 0.000 0.553 205 N N -0.185 118.635 118.700 0.199 0.000 2.207 205 N HA -0.217 nan 4.740 nan 0.000 0.182 205 N C 1.451 177.002 175.510 0.069 0.000 1.020 205 N CA 2.850 55.963 53.050 0.105 0.000 0.858 205 N CB -0.717 37.818 38.487 0.079 0.000 0.991 205 N HN -0.369 8.230 8.380 0.207 -0.095 0.427 206 A N 0.653 123.518 122.820 0.076 0.000 1.902 206 A HA -0.184 nan 4.320 nan 0.000 0.217 206 A C 2.055 179.644 177.584 0.008 0.000 1.181 206 A CA 2.890 54.952 52.037 0.042 0.000 0.623 206 A CB -0.535 18.495 19.000 0.050 0.000 0.818 206 A HN -0.632 7.831 8.150 0.106 -0.250 0.443 207 L N -2.903 118.322 121.223 0.003 0.000 2.141 207 L HA -0.458 nan 4.340 nan 0.000 0.209 207 L C 2.320 179.130 176.870 -0.101 0.000 1.094 207 L CA 2.861 57.647 54.840 -0.090 0.000 0.763 207 L CB -0.627 41.323 42.059 -0.183 0.000 0.908 207 L HN 0.002 8.271 8.230 0.065 0.000 0.437 208 K N -0.590 119.772 120.400 -0.063 0.000 2.097 208 K HA -0.382 nan 4.320 nan 0.000 0.205 208 K C 2.573 179.153 176.600 -0.034 0.000 1.050 208 K CA 3.771 60.027 56.287 -0.052 0.000 0.938 208 K CB -0.367 32.123 32.500 -0.016 0.000 0.718 208 K HN 0.030 8.185 8.250 -0.027 0.079 0.442 209 E N 0.235 120.423 120.200 -0.020 0.000 2.017 209 E HA -0.261 nan 4.350 nan 0.000 0.193 209 E C 2.369 178.953 176.600 -0.026 0.000 0.997 209 E CA 2.563 58.955 56.400 -0.014 0.000 0.804 209 E CB -0.402 29.296 29.700 -0.004 0.000 0.757 209 E HN -0.547 7.807 8.360 -0.010 0.000 0.448 210 L N -0.885 120.315 121.223 -0.038 0.000 2.043 210 L HA -0.304 nan 4.340 nan 0.000 0.212 210 L C 1.619 178.457 176.870 -0.054 0.000 1.075 210 L CA 3.451 58.260 54.840 -0.051 0.000 0.752 210 L CB -0.117 41.898 42.059 -0.074 0.000 0.891 210 L HN 0.130 8.337 8.230 -0.038 0.000 0.432 211 L N -6.330 114.856 121.223 -0.062 0.000 2.556 211 L HA -0.041 nan 4.340 nan 0.000 0.226 211 L C 1.135 177.986 176.870 -0.032 0.000 1.089 211 L CA 1.704 56.514 54.840 -0.052 0.000 0.864 211 L CB 0.524 42.539 42.059 -0.073 0.000 1.067 211 L HN 0.112 8.299 8.230 -0.072 0.000 0.477 212 S N -3.515 112.167 115.700 -0.030 0.000 2.540 212 S HA 0.097 nan 4.470 nan 0.000 0.222 212 S C 1.510 176.102 174.600 -0.012 0.000 1.008 212 S CA 0.217 58.405 58.200 -0.019 0.000 0.939 212 S CB 1.792 64.981 63.200 -0.018 0.000 0.865 212 S HN -0.246 8.043 8.310 -0.035 0.000 0.499 213 G N 3.929 112.722 108.800 -0.013 0.000 2.593 213 G HA2 0.011 nan 3.960 nan 0.000 0.279 213 G HA3 0.011 nan 3.960 nan 0.000 0.279 213 G C -0.289 174.607 174.900 -0.007 0.000 1.329 213 G CA -0.722 44.373 45.100 -0.008 0.000 1.036 213 G HN -0.727 7.553 8.290 -0.017 0.000 0.555 214 P HA -0.085 nan 4.420 nan 0.000 0.215 214 P C 0.241 177.538 177.300 -0.006 0.000 1.157 214 P CA 1.678 64.775 63.100 -0.005 0.000 0.859 214 P CB 0.221 31.919 31.700 -0.003 0.000 0.786 215 N N -0.537 118.159 118.700 -0.007 0.000 2.714 215 N HA 0.067 nan 4.740 nan 0.000 0.298 215 N C -1.269 174.235 175.510 -0.009 0.000 1.298 215 N CA -1.391 51.654 53.050 -0.008 0.000 1.007 215 N CB -1.774 36.710 38.487 -0.006 0.000 1.318 215 N HN 0.451 8.797 8.380 -0.006 0.031 0.516 216 R N -1.256 119.238 120.500 -0.010 0.000 2.707 216 R HA 0.055 nan 4.340 nan 0.000 0.270 216 R C -0.728 175.566 176.300 -0.009 0.000 1.083 216 R CA -0.580 55.513 56.100 -0.012 0.000 1.182 216 R CB 0.964 31.257 30.300 -0.011 0.000 1.084 216 R HN -0.751 7.434 8.270 -0.009 0.080 0.528 217 L N -0.231 120.985 121.223 -0.011 0.000 2.305 217 L HA 0.083 nan 4.340 nan 0.000 0.281 217 L C -1.059 175.825 176.870 0.024 0.000 1.085 217 L CA -0.215 54.624 54.840 -0.001 0.000 0.813 217 L CB 1.240 43.285 42.059 -0.022 0.000 1.157 217 L HN 0.155 8.373 8.230 -0.021 0.000 0.436 218 K N 6.310 126.738 120.400 0.047 0.000 2.234 218 K HA 0.302 nan 4.320 nan 0.000 0.277 218 K C -1.458 175.263 176.600 0.202 0.000 1.038 218 K CA -0.901 55.444 56.287 0.095 0.000 0.888 218 K CB 0.579 33.098 32.500 0.031 0.000 1.091 218 K HN 0.375 8.914 8.250 0.028 -0.272 0.467 219 I N -0.335 120.355 120.570 0.199 0.000 2.797 219 I HA 0.784 nan 4.170 nan 0.000 0.307 219 I C -1.647 174.502 176.117 0.054 0.000 1.033 219 I CA -3.005 58.410 61.300 0.191 0.000 1.071 219 I CB 3.017 41.135 38.000 0.196 0.000 1.255 219 I HN 0.199 8.502 8.210 0.155 0.000 0.445 220 R N 3.851 124.294 120.500 -0.094 0.000 2.500 220 R HA 0.456 nan 4.340 nan 0.000 0.299 220 R C -2.118 174.097 176.300 -0.142 0.000 1.038 220 R CA -1.406 54.551 56.100 -0.237 0.000 0.903 220 R CB 1.985 31.908 30.300 -0.628 0.000 1.177 220 R HN 0.133 8.375 8.270 -0.046 0.000 0.455 221 I N 7.193 127.732 120.570 -0.052 0.000 2.382 221 I HA 0.430 nan 4.170 nan 0.000 0.285 221 I C -2.162 173.957 176.117 0.004 0.000 1.007 221 I CA -2.327 58.973 61.300 -0.000 0.000 1.142 221 I CB 1.153 39.244 38.000 0.151 0.000 1.289 221 I HN 0.998 9.190 8.210 -0.030 0.000 0.453 222 D N 8.947 129.307 120.400 -0.067 0.000 2.359 222 D HA 0.315 nan 4.640 nan 0.000 0.230 222 D C -0.909 175.419 176.300 0.047 0.000 1.118 222 D CA -1.300 52.667 54.000 -0.055 0.000 0.844 222 D CB 2.135 42.860 40.800 -0.126 0.000 1.059 222 D HN 0.533 8.808 8.370 -0.159 0.000 0.493 223 A N 4.612 127.495 122.820 0.107 0.000 2.307 223 A HA 0.264 nan 4.320 nan 0.000 0.218 223 A C -0.049 177.599 177.584 0.105 0.000 1.228 223 A CA -0.564 51.606 52.037 0.223 0.000 0.857 223 A CB 0.486 19.604 19.000 0.196 0.000 0.897 223 A HN 0.894 9.080 8.150 0.060 0.000 0.495 224 M N -4.557 115.013 119.600 -0.049 0.000 2.503 224 M HA -0.545 nan 4.480 nan 0.000 0.199 224 M C -1.101 175.209 176.300 0.017 0.000 0.466 224 M CA 1.311 56.557 55.300 -0.091 0.000 0.510 224 M CB -3.123 29.499 32.600 0.036 0.000 1.858 224 M HN -0.237 8.158 8.290 -0.089 -0.158 0.799 225 H N -8.374 110.821 119.070 0.208 0.000 2.958 225 H HA -0.382 nan 4.556 nan 0.000 0.274 225 H C -0.479 175.056 175.328 0.346 0.000 1.184 225 H CA 1.265 57.449 56.048 0.226 0.000 1.143 225 H CB -2.340 27.555 29.762 0.221 0.000 1.297 225 H HN 0.262 8.354 8.280 -0.256 0.034 0.356 226 G N -3.368 105.685 108.800 0.421 0.000 2.671 226 G HA2 0.362 nan 3.960 nan 0.000 0.275 226 G HA3 0.362 nan 3.960 nan 0.000 0.275 226 G C -0.864 174.205 174.900 0.282 0.000 1.368 226 G CA -1.343 44.056 45.100 0.499 0.000 1.044 226 G HN -0.288 8.012 8.290 0.279 0.158 0.543 227 V N 0.678 120.734 119.914 0.237 0.000 2.594 227 V HA -0.212 nan 4.120 nan 0.000 0.253 227 V C 1.673 177.845 176.094 0.130 0.000 1.069 227 V CA 2.804 65.195 62.300 0.152 0.000 1.082 227 V CB 0.079 31.955 31.823 0.089 0.000 0.680 227 V HN -0.202 8.156 8.190 0.281 0.000 0.469 228 V N -2.437 117.495 119.914 0.030 0.000 3.217 228 V HA -0.187 nan 4.120 nan 0.000 0.264 228 V C 1.639 177.805 176.094 0.121 0.000 1.135 228 V CA 1.522 63.791 62.300 -0.052 0.000 1.142 228 V CB -1.839 29.741 31.823 -0.405 0.000 0.754 228 V HN -0.100 8.077 8.190 0.043 0.039 0.484 229 G N -0.013 108.872 108.800 0.140 0.000 2.491 229 G HA2 -0.215 nan 3.960 nan 0.000 0.218 229 G HA3 -0.215 nan 3.960 nan 0.000 0.218 229 G C -1.640 173.327 174.900 0.112 0.000 1.180 229 G CA 3.429 48.603 45.100 0.125 0.000 0.774 229 G HN -0.126 8.197 8.290 0.144 0.053 0.562 230 P HA -0.093 nan 4.420 nan 0.000 0.218 230 P C 1.149 178.403 177.300 -0.076 0.000 1.149 230 P CA 2.258 65.342 63.100 -0.025 0.000 0.817 230 P CB -0.352 31.283 31.700 -0.108 0.000 0.785 231 Y N -2.257 118.038 120.300 -0.008 0.000 2.242 231 Y HA -0.310 nan 4.550 nan 0.000 0.291 231 Y C 2.789 178.707 175.900 0.030 0.000 1.137 231 Y CA 4.099 62.211 58.100 0.020 0.000 1.181 231 Y CB -0.748 37.691 38.460 -0.035 0.000 0.989 231 Y HN -0.777 7.640 8.280 0.421 0.116 0.527 232 V N 0.213 120.225 119.914 0.164 0.000 2.270 232 V HA -0.516 nan 4.120 nan 0.000 0.245 232 V C 1.808 177.947 176.094 0.075 0.000 1.043 232 V CA 4.553 66.920 62.300 0.112 0.000 1.014 232 V CB -1.053 30.843 31.823 0.122 0.000 0.645 232 V HN 0.061 8.357 8.190 0.176 0.000 0.447 233 K N -1.296 119.138 120.400 0.057 0.000 1.991 233 K HA -0.407 nan 4.320 nan 0.000 0.212 233 K C 2.314 178.925 176.600 0.018 0.000 1.049 233 K CA 3.841 60.147 56.287 0.032 0.000 0.932 233 K CB -0.360 32.155 32.500 0.024 0.000 0.717 233 K HN -0.409 7.880 8.250 0.065 0.000 0.441 234 K N -1.779 118.626 120.400 0.009 0.000 2.057 234 K HA -0.239 nan 4.320 nan 0.000 0.206 234 K C 2.853 179.471 176.600 0.030 0.000 1.050 234 K CA 3.205 59.496 56.287 0.007 0.000 0.935 234 K CB 0.080 32.567 32.500 -0.021 0.000 0.715 234 K HN -0.472 7.776 8.250 -0.002 0.000 0.439 235 I N -0.932 119.671 120.570 0.054 0.000 2.296 235 I HA -0.329 nan 4.170 nan 0.000 0.242 235 I C 1.608 177.686 176.117 -0.065 0.000 1.087 235 I CA 3.900 65.221 61.300 0.036 0.000 1.393 235 I CB 0.396 38.466 38.000 0.117 0.000 1.093 235 I HN -0.240 8.014 8.210 0.073 0.000 0.421 236 L N -1.413 119.788 121.223 -0.036 0.000 2.072 236 L HA -0.346 nan 4.340 nan 0.000 0.205 236 L C 1.720 178.561 176.870 -0.049 0.000 1.079 236 L CA 3.553 58.353 54.840 -0.065 0.000 0.752 236 L CB -0.266 41.789 42.059 -0.006 0.000 0.906 236 L HN -0.454 7.786 8.230 0.017 0.000 0.436 237 C N -1.637 117.654 119.300 -0.015 0.000 2.668 237 C HA -0.192 nan 4.460 nan 0.000 0.283 237 C C 2.519 177.502 174.990 -0.013 0.000 1.317 237 C CA 2.929 61.942 59.018 -0.009 0.000 1.696 237 C CB -0.942 26.802 27.740 0.008 0.000 2.138 237 C HN -0.471 7.759 8.230 -0.000 0.000 0.520 238 E N 0.002 120.199 120.200 -0.005 0.000 2.017 238 E HA -0.339 nan 4.350 nan 0.000 0.193 238 E C 1.907 178.504 176.600 -0.004 0.000 0.997 238 E CA 2.793 59.193 56.400 -0.001 0.000 0.804 238 E CB -0.041 29.663 29.700 0.006 0.000 0.757 238 E HN -0.032 8.328 8.360 0.001 0.000 0.448 239 E N -1.515 118.680 120.200 -0.008 0.000 2.076 239 E HA -0.181 nan 4.350 nan 0.000 0.190 239 E C 1.804 178.373 176.600 -0.051 0.000 0.979 239 E CA 2.179 58.577 56.400 -0.004 0.000 0.807 239 E CB 0.505 30.228 29.700 0.039 0.000 0.761 239 E HN -0.485 7.872 8.360 -0.004 0.000 0.454 240 L N -4.632 116.516 121.223 -0.126 0.000 2.446 240 L HA 0.105 nan 4.340 nan 0.000 0.219 240 L C 0.317 177.131 176.870 -0.093 0.000 1.116 240 L CA 0.351 55.093 54.840 -0.165 0.000 0.844 240 L CB 0.885 42.765 42.059 -0.299 0.000 0.970 240 L HN -0.297 7.854 8.230 -0.133 0.000 0.457 241 G N -3.635 105.129 108.800 -0.060 0.000 2.157 241 G HA2 -0.426 nan 3.960 nan 0.000 0.248 241 G HA3 -0.426 nan 3.960 nan 0.000 0.248 241 G C -0.313 174.570 174.900 -0.027 0.000 0.979 241 G CA -0.245 44.835 45.100 -0.034 0.000 0.650 241 G HN -0.593 7.623 8.290 -0.057 0.040 0.529 242 A N 0.982 123.783 122.820 -0.032 0.000 2.520 242 A HA 0.048 nan 4.320 nan 0.000 0.235 242 A C -1.859 175.726 177.584 0.003 0.000 1.065 242 A CA -1.189 50.840 52.037 -0.013 0.000 0.764 242 A CB -0.532 18.463 19.000 -0.008 0.000 1.002 242 A HN -0.298 7.822 8.150 -0.049 0.000 0.502 243 P HA -0.045 nan 4.420 nan 0.000 0.266 243 P C -0.127 177.187 177.300 0.022 0.000 1.195 243 P CA -0.075 63.036 63.100 0.018 0.000 0.768 243 P CB 0.762 32.477 31.700 0.025 0.000 0.838 244 A N 3.804 126.636 122.820 0.020 0.000 2.024 244 A HA -0.258 nan 4.320 nan 0.000 0.220 244 A C 1.210 178.811 177.584 0.027 0.000 1.164 244 A CA 2.860 54.911 52.037 0.022 0.000 0.643 244 A CB -0.706 18.305 19.000 0.020 0.000 0.806 244 A HN 0.572 8.732 8.150 0.017 0.000 0.451 245 N N -4.771 113.948 118.700 0.032 0.000 2.449 245 N HA -0.129 nan 4.740 nan 0.000 0.191 245 N C 0.869 176.399 175.510 0.035 0.000 1.161 245 N CA 1.006 54.077 53.050 0.036 0.000 0.863 245 N CB -1.740 36.774 38.487 0.045 0.000 0.980 245 N HN 0.161 8.525 8.380 0.033 0.035 0.458 246 S N 0.533 116.255 115.700 0.036 0.000 2.461 246 S HA -0.123 nan 4.470 nan 0.000 0.228 246 S C -1.019 173.591 174.600 0.017 0.000 1.005 246 S CA 2.059 60.277 58.200 0.030 0.000 0.942 246 S CB 0.348 63.574 63.200 0.043 0.000 0.776 246 S HN -0.037 8.115 8.310 0.037 0.180 0.514 247 A N 0.615 123.451 122.820 0.026 0.000 2.249 247 A HA 0.533 nan 4.320 nan 0.000 0.314 247 A C -1.280 176.318 177.584 0.023 0.000 1.290 247 A CA -0.856 51.202 52.037 0.036 0.000 0.893 247 A CB 1.007 20.036 19.000 0.048 0.000 1.165 247 A HN -0.750 7.380 8.150 0.028 0.036 0.530 248 V N 3.561 123.481 119.914 0.009 0.000 2.628 248 V HA 0.225 nan 4.120 nan 0.000 0.306 248 V C -0.861 175.216 176.094 -0.028 0.000 1.045 248 V CA -1.397 60.897 62.300 -0.011 0.000 0.905 248 V CB 3.058 34.855 31.823 -0.043 0.000 0.997 248 V HN 0.841 9.039 8.190 0.013 0.000 0.436 249 N N 1.188 119.866 118.700 -0.037 0.000 2.727 249 N HA -0.350 nan 4.740 nan 0.000 0.249 249 N C 0.007 175.508 175.510 -0.015 0.000 1.048 249 N CA 1.427 54.402 53.050 -0.124 0.000 0.714 249 N CB -1.605 36.555 38.487 -0.545 0.000 0.959 249 N HN 0.593 8.976 8.380 0.006 0.000 0.544 250 C N -3.059 116.275 119.300 0.056 0.000 2.559 250 C HA 0.083 nan 4.460 nan 0.000 0.300 250 C C -0.731 174.316 174.990 0.095 0.000 1.288 250 C CA 0.152 59.218 59.018 0.081 0.000 1.699 250 C CB -0.807 26.976 27.740 0.070 0.000 1.819 250 C HN 0.230 8.486 8.230 0.056 0.007 0.600 251 V N 0.994 120.982 119.914 0.125 0.000 2.350 251 V HA 0.357 nan 4.120 nan 0.000 0.285 251 V C -2.089 174.085 176.094 0.134 0.000 1.014 251 V CA -2.832 59.534 62.300 0.110 0.000 0.831 251 V CB 1.570 33.452 31.823 0.097 0.000 1.000 251 V HN -0.313 7.889 8.190 0.157 0.082 0.433 252 P HA 0.064 nan 4.420 nan 0.000 0.263 252 P C -1.802 175.507 177.300 0.014 0.000 1.195 252 P CA 0.329 63.478 63.100 0.083 0.000 0.762 252 P CB 0.304 32.041 31.700 0.062 0.000 0.799 253 L N 3.601 124.791 121.223 -0.055 0.000 2.342 253 L HA 0.334 nan 4.340 nan 0.000 0.271 253 L C 1.180 177.869 176.870 -0.301 0.000 1.008 253 L CA -1.500 53.262 54.840 -0.129 0.000 0.818 253 L CB 2.346 44.339 42.059 -0.111 0.000 1.296 253 L HN 0.200 8.403 8.230 -0.045 0.000 0.427 254 E N 1.356 121.442 120.200 -0.190 0.000 2.401 254 E HA -0.327 nan 4.350 nan 0.000 0.199 254 E C -0.025 176.449 176.600 -0.209 0.000 1.023 254 E CA 2.918 59.220 56.400 -0.164 0.000 0.859 254 E CB 0.133 29.866 29.700 0.055 0.000 0.780 254 E HN 0.748 9.045 8.360 -0.105 0.000 0.523 255 D N -4.811 115.433 120.400 -0.260 0.000 2.540 255 D HA 0.066 nan 4.640 nan 0.000 0.229 255 D C -0.586 175.690 176.300 -0.041 0.000 1.250 255 D CA -1.462 52.452 54.000 -0.143 0.000 0.817 255 D CB -1.208 39.523 40.800 -0.117 0.000 1.060 255 D HN -0.107 8.041 8.370 -0.247 0.074 0.508 256 F N -0.638 119.330 119.950 0.029 0.000 3.048 256 F HA -0.521 nan 4.527 nan 0.000 0.269 256 F C 0.477 176.305 175.800 0.047 0.000 0.960 256 F CA 0.741 58.801 58.000 0.099 0.000 0.909 256 F CB -2.835 36.235 39.000 0.117 0.000 0.837 256 F HN -0.001 7.640 8.300 -0.839 0.155 0.768 257 G N -3.192 105.553 108.800 -0.092 0.000 2.323 257 G HA2 -0.483 nan 3.960 nan 0.000 0.292 257 G HA3 -0.483 nan 3.960 nan 0.000 0.292 257 G C 0.293 175.116 174.900 -0.129 0.000 1.040 257 G CA 0.358 45.298 45.100 -0.266 0.000 0.942 257 G HN 0.006 8.372 8.290 -0.133 -0.156 0.506 258 G N -3.027 105.658 108.800 -0.192 0.000 2.196 258 G HA2 -0.514 nan 3.960 nan 0.000 0.268 258 G HA3 -0.514 nan 3.960 nan 0.000 0.268 258 G C -0.774 173.716 174.900 -0.683 0.000 0.975 258 G CA 0.602 45.468 45.100 -0.390 0.000 0.648 258 G HN -0.216 8.151 8.290 -0.126 -0.152 0.538 259 H N -1.370 117.736 119.070 0.060 0.000 2.676 259 H HA 0.310 nan 4.556 nan 0.000 0.352 259 H C -1.004 174.328 175.328 0.007 0.000 1.193 259 H CA -1.762 54.330 56.048 0.074 0.000 1.243 259 H CB 2.759 32.629 29.762 0.181 0.000 1.751 259 H HN -0.605 7.544 8.280 0.069 0.172 0.567 260 H N -0.269 118.954 119.070 0.256 0.000 2.668 260 H HA 0.171 nan 4.556 nan 0.000 0.303 260 H C -0.736 174.558 175.328 -0.058 0.000 1.074 260 H CA -2.094 53.970 56.048 0.025 0.000 1.406 260 H CB 0.214 29.901 29.762 -0.124 0.000 1.442 260 H HN 0.342 8.937 8.280 0.525 0.000 0.482 261 P HA -0.018 nan 4.420 nan 0.000 0.244 261 P C -1.688 175.540 177.300 -0.121 0.000 1.769 261 P CA -0.214 62.782 63.100 -0.173 0.000 1.102 261 P CB -1.174 30.244 31.700 -0.470 0.000 1.937 262 D N 2.435 122.780 120.400 -0.092 0.000 2.549 262 D HA 0.254 nan 4.640 nan 0.000 0.251 262 D C -1.978 174.211 176.300 -0.185 0.000 1.153 262 D CA -3.155 50.750 54.000 -0.157 0.000 0.861 262 D CB 3.491 44.090 40.800 -0.334 0.000 1.207 262 D HN -0.080 8.232 8.370 -0.035 0.037 0.543 263 P HA 0.001 nan 4.420 nan 0.000 0.263 263 P C -2.034 174.790 177.300 -0.793 0.000 1.601 263 P CA -0.380 62.479 63.100 -0.401 0.000 1.161 263 P CB -0.985 30.522 31.700 -0.323 0.000 1.730 264 N N 1.141 119.539 118.700 -0.504 0.000 2.825 264 N HA -0.009 nan 4.740 nan 0.000 0.253 264 N C 0.189 175.576 175.510 -0.204 0.000 1.426 264 N CA -0.967 51.782 53.050 -0.502 0.000 0.851 264 N CB 1.355 39.639 38.487 -0.338 0.000 1.470 264 N HN -0.690 7.541 8.380 -0.248 0.000 0.517 265 L N -4.103 117.007 121.223 -0.189 0.000 2.189 265 L HA -0.295 nan 4.340 nan 0.000 0.214 265 L C 0.387 177.159 176.870 -0.164 0.000 1.097 265 L CA 3.137 57.861 54.840 -0.193 0.000 0.764 265 L CB -0.730 41.158 42.059 -0.286 0.000 0.900 265 L HN 0.417 8.533 8.230 -0.191 0.000 0.436 266 T N -6.684 107.773 114.554 -0.161 0.000 3.042 266 T HA 0.112 nan 4.350 nan 0.000 0.245 266 T C 1.873 176.410 174.700 -0.273 0.000 1.029 266 T CA 1.353 63.316 62.100 -0.228 0.000 1.120 266 T CB 1.183 69.881 68.868 -0.283 0.000 0.917 266 T HN -0.226 8.192 8.240 -0.126 -0.254 0.467 267 Y N 3.352 123.589 120.300 -0.106 0.000 2.293 267 Y HA -0.298 nan 4.550 nan 0.000 0.291 267 Y C 0.567 176.420 175.900 -0.078 0.000 1.137 267 Y CA 2.936 60.998 58.100 -0.064 0.000 1.202 267 Y CB 0.056 38.478 38.460 -0.064 0.000 0.990 267 Y HN 0.077 8.798 8.280 0.032 -0.421 0.537 268 A N -2.928 119.894 122.820 0.003 0.000 3.159 268 A HA 0.406 nan 4.320 nan 0.000 0.301 268 A C -0.810 176.715 177.584 -0.098 0.000 1.271 268 A CA -1.581 50.418 52.037 -0.063 0.000 0.998 268 A CB -1.073 17.861 19.000 -0.110 0.000 1.101 268 A HN 0.022 8.143 8.150 -0.016 0.019 0.610 269 A N -0.092 122.665 122.820 -0.105 0.000 2.015 269 A HA -0.319 nan 4.320 nan 0.000 0.219 269 A C 1.109 178.637 177.584 -0.094 0.000 1.163 269 A CA 3.219 55.190 52.037 -0.110 0.000 0.646 269 A CB -0.356 18.572 19.000 -0.120 0.000 0.806 269 A HN -0.397 7.616 8.150 -0.104 0.075 0.448 270 D N -0.515 119.828 120.400 -0.095 0.000 2.104 270 D HA -0.323 nan 4.640 nan 0.000 0.194 270 D C 1.913 178.164 176.300 -0.081 0.000 0.994 270 D CA 4.151 58.101 54.000 -0.083 0.000 0.830 270 D CB -0.396 40.352 40.800 -0.088 0.000 0.959 270 D HN -0.047 8.239 8.370 -0.103 0.023 0.452 271 L N -0.667 120.496 121.223 -0.100 0.000 2.056 271 L HA -0.240 nan 4.340 nan 0.000 0.207 271 L C 1.628 178.435 176.870 -0.106 0.000 1.078 271 L CA 3.127 57.894 54.840 -0.121 0.000 0.749 271 L CB -0.102 41.865 42.059 -0.153 0.000 0.901 271 L HN -0.264 7.903 8.230 -0.104 0.000 0.433 272 V N -0.972 118.886 119.914 -0.094 0.000 2.515 272 V HA -0.523 nan 4.120 nan 0.000 0.250 272 V C 1.978 178.046 176.094 -0.043 0.000 1.058 272 V CA 4.340 66.598 62.300 -0.071 0.000 1.064 272 V CB -1.011 30.765 31.823 -0.079 0.000 0.675 272 V HN -0.419 7.651 8.190 -0.102 0.060 0.461 273 E N -1.224 118.948 120.200 -0.045 0.000 2.072 273 E HA -0.383 nan 4.350 nan 0.000 0.191 273 E C 2.194 178.790 176.600 -0.006 0.000 0.985 273 E CA 3.423 59.808 56.400 -0.024 0.000 0.801 273 E CB 0.010 29.692 29.700 -0.030 0.000 0.750 273 E HN 0.330 8.471 8.360 -0.060 0.183 0.452 274 T N 1.412 115.955 114.554 -0.019 0.000 2.746 274 T HA -0.233 nan 4.350 nan 0.000 0.267 274 T C 2.780 177.506 174.700 0.042 0.000 1.039 274 T CA 4.052 66.154 62.100 0.005 0.000 1.142 274 T CB -0.390 68.448 68.868 -0.050 0.000 0.866 274 T HN -0.174 8.041 8.240 -0.041 0.000 0.444 275 M N 0.143 119.747 119.600 0.006 0.000 2.296 275 M HA -0.178 nan 4.480 nan 0.000 0.265 275 M C 1.782 178.119 176.300 0.061 0.000 1.064 275 M CA 1.268 56.588 55.300 0.034 0.000 1.109 275 M CB -1.176 31.413 32.600 -0.018 0.000 1.396 275 M HN 0.020 8.290 8.290 -0.033 0.000 0.430 276 K N -0.384 120.054 120.400 0.063 0.000 2.211 276 K HA -0.284 nan 4.320 nan 0.000 0.204 276 K C 1.896 178.580 176.600 0.139 0.000 1.047 276 K CA 2.904 59.251 56.287 0.101 0.000 0.935 276 K CB -0.663 31.874 32.500 0.062 0.000 0.728 276 K HN -0.303 7.856 8.250 0.037 0.114 0.452 277 S N -2.303 113.453 115.700 0.094 0.000 2.469 277 S HA -0.166 nan 4.470 nan 0.000 0.238 277 S C 1.348 175.994 174.600 0.077 0.000 0.998 277 S CA 1.523 59.772 58.200 0.082 0.000 0.957 277 S CB 0.139 63.369 63.200 0.051 0.000 0.764 277 S HN -0.613 7.712 8.310 0.075 0.030 0.514 278 G N 0.974 109.775 108.800 0.001 0.000 2.176 278 G HA2 -0.476 nan 3.960 nan 0.000 0.253 278 G HA3 -0.476 nan 3.960 nan 0.000 0.253 278 G C -0.196 174.577 174.900 -0.213 0.000 0.979 278 G CA 0.254 45.211 45.100 -0.238 0.000 0.641 278 G HN -0.314 7.946 8.290 0.010 0.036 0.530 279 E N 1.183 121.277 120.200 -0.177 0.000 2.046 279 E HA -0.217 nan 4.350 nan 0.000 0.190 279 E C 0.132 176.448 176.600 -0.473 0.000 0.982 279 E CA 1.826 58.023 56.400 -0.339 0.000 0.800 279 E CB 0.505 29.926 29.700 -0.465 0.000 0.756 279 E HN -0.339 7.889 8.360 -0.095 0.075 0.449 280 H N -3.332 115.699 119.070 -0.066 0.000 2.505 280 H HA 0.152 nan 4.556 nan 0.000 0.355 280 H C -0.077 175.223 175.328 -0.046 0.000 1.179 280 H CA -0.291 55.734 56.048 -0.039 0.000 1.343 280 H CB 1.534 31.282 29.762 -0.024 0.000 1.501 280 H HN -0.331 7.851 8.280 -0.164 0.000 0.569 281 D N -1.641 118.829 120.400 0.116 0.000 2.327 281 D HA 0.077 nan 4.640 nan 0.000 0.205 281 D C -0.889 175.521 176.300 0.184 0.000 0.989 281 D CA 2.364 56.422 54.000 0.097 0.000 0.873 281 D CB 1.599 42.452 40.800 0.088 0.000 0.955 281 D HN 0.177 8.631 8.370 0.140 0.000 0.515 282 F N -1.424 118.526 119.950 -0.001 0.000 2.628 282 F HA 0.183 nan 4.527 nan 0.000 0.309 282 F C -2.733 173.017 175.800 -0.084 0.000 1.108 282 F CA -0.234 57.729 58.000 -0.062 0.000 0.971 282 F CB 3.655 42.617 39.000 -0.064 0.000 1.279 282 F HN -0.690 7.738 8.300 0.267 0.032 0.441 283 G N 1.281 109.576 108.800 -0.842 0.000 2.659 283 G HA2 0.794 nan 3.960 nan 0.000 0.296 283 G HA3 0.794 nan 3.960 nan 0.000 0.296 283 G C -3.349 171.057 174.900 -0.823 0.000 1.369 283 G CA -1.169 43.561 45.100 -0.617 0.000 0.937 283 G HN 0.532 8.086 8.290 -1.227 0.000 0.485 284 A N -0.163 122.331 122.820 -0.543 0.000 2.612 284 A HA 1.002 nan 4.320 nan 0.000 0.293 284 A C -3.054 174.190 177.584 -0.567 0.000 1.075 284 A CA -0.538 51.157 52.037 -0.569 0.000 0.680 284 A CB 3.785 22.464 19.000 -0.536 0.000 1.279 284 A HN 0.182 8.098 8.150 -0.391 0.000 0.411 285 A N -1.594 120.818 122.820 -0.680 0.000 2.498 285 A HA 1.128 nan 4.320 nan 0.000 0.298 285 A C -2.554 174.576 177.584 -0.757 0.000 1.075 285 A CA -1.172 50.517 52.037 -0.581 0.000 0.714 285 A CB 3.185 21.998 19.000 -0.311 0.000 1.299 285 A HN -0.015 7.746 8.150 -0.648 0.000 0.407 286 F N -1.643 118.282 119.950 -0.042 0.000 2.579 286 F HA 0.590 nan 4.527 nan 0.000 0.324 286 F C -0.910 174.862 175.800 -0.048 0.000 1.058 286 F CA -1.383 56.602 58.000 -0.024 0.000 0.944 286 F CB 3.603 42.602 39.000 -0.003 0.000 1.245 286 F HN -0.217 8.042 8.300 -0.068 0.000 0.477 287 D N -0.411 120.091 120.400 0.171 0.000 2.423 287 D HA 0.083 nan 4.640 nan 0.000 0.255 287 D C 1.661 177.971 176.300 0.016 0.000 1.174 287 D CA -1.519 52.507 54.000 0.044 0.000 1.008 287 D CB 1.160 41.982 40.800 0.037 0.000 1.101 287 D HN -0.224 8.286 8.370 0.234 0.000 0.516 288 G N -2.512 106.217 108.800 -0.119 0.000 2.547 288 G HA2 -0.476 nan 3.960 nan 0.000 0.221 288 G HA3 -0.476 nan 3.960 nan 0.000 0.221 288 G C -0.123 174.778 174.900 0.001 0.000 1.140 288 G CA 2.666 47.653 45.100 -0.189 0.000 0.760 288 G HN 0.258 8.452 8.290 -0.161 0.000 0.583 289 D N -2.606 117.782 120.400 -0.020 0.000 2.462 289 D HA 0.062 nan 4.640 nan 0.000 0.221 289 D C 0.689 176.932 176.300 -0.093 0.000 1.173 289 D CA -1.960 52.020 54.000 -0.033 0.000 0.831 289 D CB -0.348 40.433 40.800 -0.033 0.000 1.001 289 D HN -0.383 7.959 8.370 -0.027 0.012 0.499 290 G N -0.138 108.615 108.800 -0.078 0.000 2.189 290 G HA2 -0.504 nan 3.960 nan 0.000 0.267 290 G HA3 -0.504 nan 3.960 nan 0.000 0.267 290 G C -0.092 174.781 174.900 -0.046 0.000 0.975 290 G CA 1.745 46.761 45.100 -0.140 0.000 0.644 290 G HN 0.218 8.368 8.290 -0.019 0.129 0.537 291 D N -1.171 119.229 120.400 -0.000 0.000 2.355 291 D HA -0.136 nan 4.640 nan 0.000 0.218 291 D C -0.701 175.686 176.300 0.144 0.000 1.004 291 D CA 0.461 54.487 54.000 0.044 0.000 0.880 291 D CB 0.310 41.098 40.800 -0.020 0.000 0.911 291 D HN -0.077 8.296 8.370 -0.009 -0.008 0.528 292 R N -3.006 117.603 120.500 0.182 0.000 2.807 292 R HA 0.564 nan 4.340 nan 0.000 0.276 292 R C -1.839 174.630 176.300 0.280 0.000 0.979 292 R CA -1.170 55.067 56.100 0.228 0.000 0.928 292 R CB 4.113 34.523 30.300 0.183 0.000 1.191 292 R HN -0.346 8.255 8.270 0.156 -0.238 0.471 293 N N -0.812 118.045 118.700 0.260 0.000 2.396 293 N HA 0.531 nan 4.740 nan 0.000 0.275 293 N C -2.071 173.524 175.510 0.142 0.000 1.218 293 N CA -0.385 52.747 53.050 0.136 0.000 0.812 293 N CB 3.466 42.066 38.487 0.188 0.000 1.592 293 N HN 0.289 8.847 8.380 0.297 0.000 0.480 294 M N 1.357 120.924 119.600 -0.054 0.000 2.311 294 M HA 0.295 nan 4.480 nan 0.000 0.325 294 M C -2.087 174.105 176.300 -0.179 0.000 1.061 294 M CA -0.845 54.482 55.300 0.045 0.000 0.957 294 M CB 3.089 35.648 32.600 -0.069 0.000 1.646 294 M HN 0.319 8.452 8.290 -0.261 0.000 0.434 295 I N 4.744 125.177 120.570 -0.227 0.000 2.377 295 I HA 0.647 nan 4.170 nan 0.000 0.293 295 I C -1.907 173.918 176.117 -0.487 0.000 0.987 295 I CA -2.267 58.727 61.300 -0.509 0.000 1.185 295 I CB 0.540 38.158 38.000 -0.637 0.000 1.341 295 I HN 0.659 8.794 8.210 -0.125 0.000 0.455 296 L N 4.212 125.082 121.223 -0.588 0.000 2.408 296 L HA 0.712 nan 4.340 nan 0.000 0.268 296 L C -1.099 175.551 176.870 -0.368 0.000 0.986 296 L CA -1.438 53.177 54.840 -0.375 0.000 0.820 296 L CB 3.260 45.163 42.059 -0.261 0.000 1.303 296 L HN 0.396 8.122 8.230 -0.841 0.000 0.411 297 G N -0.157 108.589 108.800 -0.091 0.000 2.671 297 G HA2 0.531 nan 3.960 nan 0.000 0.275 297 G HA3 0.531 nan 3.960 nan 0.000 0.275 297 G C -1.897 173.047 174.900 0.074 0.000 1.368 297 G CA -1.835 43.299 45.100 0.057 0.000 1.044 297 G HN 0.648 8.815 8.290 -0.018 0.113 0.543 298 K N 0.358 120.799 120.400 0.068 0.000 2.485 298 K HA -0.244 nan 4.320 nan 0.000 0.277 298 K C 0.814 177.424 176.600 0.016 0.000 0.990 298 K CA 1.646 57.904 56.287 -0.049 0.000 0.994 298 K CB 0.359 32.790 32.500 -0.116 0.000 0.906 298 K HN 0.291 8.592 8.250 0.084 0.000 0.488 299 H N 0.437 119.556 119.070 0.081 0.000 3.179 299 H HA -0.317 nan 4.556 nan 0.000 0.250 299 H C -0.050 175.332 175.328 0.090 0.000 1.142 299 H CA 1.484 57.579 56.048 0.078 0.000 1.165 299 H CB -1.827 27.980 29.762 0.075 0.000 1.253 299 H HN 0.844 8.938 8.280 -0.310 0.000 0.325 300 G N -4.587 104.304 108.800 0.152 0.000 2.176 300 G HA2 -0.323 nan 3.960 nan 0.000 0.232 300 G HA3 -0.323 nan 3.960 nan 0.000 0.232 300 G C 0.043 175.034 174.900 0.152 0.000 0.986 300 G CA -0.239 44.926 45.100 0.108 0.000 0.643 300 G HN -0.312 7.977 8.290 0.104 0.064 0.522 301 F N 2.079 122.079 119.950 0.084 0.000 2.549 301 F HA -0.258 nan 4.527 nan 0.000 0.400 301 F C -1.500 174.368 175.800 0.114 0.000 1.011 301 F CA 0.130 58.194 58.000 0.106 0.000 1.148 301 F CB 0.800 39.846 39.000 0.077 0.000 0.993 301 F HN -0.810 7.654 8.300 0.363 0.054 0.540 302 F N 9.337 128.911 119.950 -0.626 0.000 2.445 302 F HA 0.185 nan 4.527 nan 0.000 0.359 302 F C -1.325 174.043 175.800 -0.720 0.000 1.101 302 F CA -0.936 56.755 58.000 -0.514 0.000 1.177 302 F CB 0.867 39.722 39.000 -0.242 0.000 1.110 302 F HN -0.331 7.865 8.300 -0.174 0.000 0.522 303 V N 10.261 129.600 119.914 -0.959 0.000 2.348 303 V HA 0.022 nan 4.120 nan 0.000 0.270 303 V C -1.026 174.419 176.094 -1.081 0.000 1.037 303 V CA -1.140 60.671 62.300 -0.815 0.000 0.872 303 V CB -0.282 31.219 31.823 -0.537 0.000 1.002 303 V HN 0.203 7.976 8.190 -0.694 0.000 0.464 304 N N 8.424 126.568 118.700 -0.928 0.000 2.454 304 N HA -0.009 nan 4.740 nan 0.000 0.254 304 N C -0.494 174.725 175.510 -0.485 0.000 1.228 304 N CA -1.125 51.454 53.050 -0.784 0.000 0.900 304 N CB 1.632 39.957 38.487 -0.269 0.000 1.089 304 N HN 0.020 8.042 8.380 -0.597 0.000 0.449 305 P HA -0.106 nan 4.420 nan 0.000 0.220 305 P C 1.141 178.272 177.300 -0.282 0.000 1.148 305 P CA 2.294 65.189 63.100 -0.343 0.000 0.803 305 P CB 0.342 31.757 31.700 -0.474 0.000 0.782 306 S N -1.948 113.538 115.700 -0.356 0.000 2.428 306 S HA -0.207 nan 4.470 nan 0.000 0.230 306 S C 1.737 176.191 174.600 -0.244 0.000 1.014 306 S CA 3.834 61.816 58.200 -0.364 0.000 0.957 306 S CB -0.194 62.645 63.200 -0.601 0.000 0.784 306 S HN 0.165 8.515 8.310 -0.398 -0.279 0.499 307 D N 1.953 122.239 120.400 -0.190 0.000 2.162 307 D HA -0.045 nan 4.640 nan 0.000 0.203 307 D C 1.652 177.857 176.300 -0.158 0.000 0.967 307 D CA 2.642 56.560 54.000 -0.136 0.000 0.840 307 D CB -0.010 40.775 40.800 -0.024 0.000 0.972 307 D HN -0.781 7.527 8.370 -0.215 -0.067 0.482 308 S N 0.852 116.503 115.700 -0.081 0.000 2.356 308 S HA -0.293 nan 4.470 nan 0.000 0.223 308 S C 2.016 176.602 174.600 -0.024 0.000 1.032 308 S CA 3.433 61.692 58.200 0.098 0.000 1.005 308 S CB 0.153 63.444 63.200 0.152 0.000 0.867 308 S HN 0.127 8.357 8.310 -0.133 0.000 0.449 309 V N 0.373 120.228 119.914 -0.099 0.000 2.626 309 V HA -0.250 nan 4.120 nan 0.000 0.252 309 V C 0.802 176.725 176.094 -0.286 0.000 1.067 309 V CA 2.595 64.802 62.300 -0.155 0.000 1.081 309 V CB -0.715 31.016 31.823 -0.154 0.000 0.686 309 V HN -0.608 7.519 8.190 -0.105 0.000 0.468 310 A N -0.808 121.826 122.820 -0.309 0.000 1.970 310 A HA -0.179 nan 4.320 nan 0.000 0.216 310 A C 2.036 179.369 177.584 -0.419 0.000 1.170 310 A CA 3.203 55.013 52.037 -0.377 0.000 0.645 310 A CB -0.677 18.143 19.000 -0.300 0.000 0.816 310 A HN -0.480 7.402 8.150 -0.262 0.111 0.447 311 V N 0.572 120.190 119.914 -0.493 0.000 2.307 311 V HA -0.458 nan 4.120 nan 0.000 0.245 311 V C 1.847 177.686 176.094 -0.425 0.000 1.045 311 V CA 4.637 66.648 62.300 -0.481 0.000 1.024 311 V CB -0.689 30.843 31.823 -0.486 0.000 0.651 311 V HN -0.057 7.879 8.190 -0.424 0.000 0.449 312 I N -1.617 118.689 120.570 -0.440 0.000 2.286 312 I HA -0.521 nan 4.170 nan 0.000 0.248 312 I C 2.293 178.212 176.117 -0.330 0.000 1.115 312 I CA 4.007 65.083 61.300 -0.374 0.000 1.392 312 I CB -0.557 37.297 38.000 -0.244 0.000 1.065 312 I HN -0.392 7.577 8.210 -0.402 0.000 0.418 313 A N -0.648 121.924 122.820 -0.414 0.000 1.902 313 A HA -0.242 nan 4.320 nan 0.000 0.217 313 A C 1.920 179.309 177.584 -0.325 0.000 1.181 313 A CA 2.934 54.637 52.037 -0.558 0.000 0.623 313 A CB -0.879 17.487 19.000 -1.056 0.000 0.818 313 A HN -0.125 7.774 8.150 -0.419 0.000 0.443 314 A N -3.370 119.309 122.820 -0.235 0.000 2.168 314 A HA -0.117 nan 4.320 nan 0.000 0.215 314 A C 0.603 178.183 177.584 -0.007 0.000 1.152 314 A CA 2.079 54.086 52.037 -0.050 0.000 0.716 314 A CB -0.029 19.019 19.000 0.080 0.000 0.794 314 A HN -0.121 7.864 8.150 -0.275 0.000 0.465 315 N N -3.909 114.730 118.700 -0.102 0.000 2.365 315 N HA 0.280 nan 4.740 nan 0.000 0.257 315 N C -0.346 175.096 175.510 -0.112 0.000 1.287 315 N CA -0.202 52.802 53.050 -0.078 0.000 0.882 315 N CB 1.308 39.721 38.487 -0.122 0.000 1.250 315 N HN -0.523 7.582 8.380 -0.181 0.166 0.507 316 I N 1.390 121.828 120.570 -0.220 0.000 2.454 316 I HA -0.360 nan 4.170 nan 0.000 0.254 316 I C 0.423 176.425 176.117 -0.192 0.000 1.156 316 I CA 3.576 64.688 61.300 -0.315 0.000 1.433 316 I CB 0.110 37.745 38.000 -0.608 0.000 1.082 316 I HN -1.004 7.065 8.210 -0.235 0.000 0.432 317 F N -4.214 115.803 119.950 0.112 0.000 2.771 317 F HA -0.114 nan 4.527 nan 0.000 0.299 317 F C 0.236 176.111 175.800 0.124 0.000 1.177 317 F CA 0.221 58.306 58.000 0.141 0.000 1.450 317 F CB -1.041 38.016 39.000 0.095 0.000 1.114 317 F HN -0.032 8.174 8.300 -0.158 0.000 0.587 318 S N -0.315 115.515 115.700 0.216 0.000 2.593 318 S HA -0.101 nan 4.470 nan 0.000 0.217 318 S C 0.527 175.236 174.600 0.182 0.000 0.966 318 S CA 0.958 59.253 58.200 0.159 0.000 0.914 318 S CB 1.363 64.608 63.200 0.076 0.000 0.776 318 S HN -0.507 7.799 8.310 0.137 0.086 0.523 319 I N 3.160 123.884 120.570 0.257 0.000 2.339 319 I HA 0.425 nan 4.170 nan 0.000 0.290 319 I C -2.041 174.210 176.117 0.223 0.000 0.994 319 I CA -2.877 58.590 61.300 0.278 0.000 1.191 319 I CB 1.594 39.828 38.000 0.390 0.000 1.343 319 I HN -0.528 7.699 8.210 0.288 0.155 0.458 320 P HA -0.336 nan 4.420 nan 0.000 0.216 320 P C 0.725 178.042 177.300 0.027 0.000 1.154 320 P CA 2.721 65.867 63.100 0.076 0.000 0.865 320 P CB 0.013 31.735 31.700 0.038 0.000 0.789 321 Y N -1.394 118.761 120.300 -0.242 0.000 2.114 321 Y HA -0.499 nan 4.550 nan 0.000 0.282 321 Y C 1.572 177.272 175.900 -0.334 0.000 1.165 321 Y CA 4.090 61.960 58.100 -0.382 0.000 1.148 321 Y CB 0.004 38.064 38.460 -0.667 0.000 0.972 321 Y HN -0.308 7.936 8.280 -0.060 0.000 0.504 322 F N -3.850 116.195 119.950 0.158 0.000 2.325 322 F HA -0.328 nan 4.527 nan 0.000 0.299 322 F C 2.472 178.414 175.800 0.237 0.000 1.090 322 F CA 3.170 61.236 58.000 0.110 0.000 1.392 322 F CB -0.767 38.278 39.000 0.074 0.000 1.053 322 F HN -0.619 7.606 8.300 -0.126 0.000 0.521 323 Q N -0.598 119.427 119.800 0.374 0.000 2.119 323 Q HA -0.326 nan 4.340 nan 0.000 0.201 323 Q C 2.053 178.105 176.000 0.088 0.000 0.972 323 Q CA 2.866 58.830 55.803 0.269 0.000 0.847 323 Q CB -0.351 28.485 28.738 0.163 0.000 0.903 323 Q HN -0.472 7.900 8.270 0.311 0.085 0.433 324 Q N -2.746 117.049 119.800 -0.007 0.000 2.269 324 Q HA -0.078 nan 4.340 nan 0.000 0.201 324 Q C 1.864 177.788 176.000 -0.126 0.000 0.946 324 Q CA 2.357 58.111 55.803 -0.080 0.000 0.877 324 Q CB 0.589 29.256 28.738 -0.119 0.000 0.963 324 Q HN -0.149 8.103 8.270 -0.022 0.005 0.472 325 T N -1.860 112.573 114.554 -0.203 0.000 2.976 325 T HA 0.047 nan 4.350 nan 0.000 0.257 325 T C -0.161 174.528 174.700 -0.018 0.000 1.051 325 T CA 1.788 63.759 62.100 -0.216 0.000 1.141 325 T CB 0.756 69.282 68.868 -0.570 0.000 0.881 325 T HN 0.008 8.101 8.240 -0.246 0.000 0.461 326 G N 0.280 109.156 108.800 0.126 0.000 2.712 326 G HA2 -0.289 nan 3.960 nan 0.000 0.686 326 G HA3 -0.289 nan 3.960 nan 0.000 0.686 326 G C -2.741 172.302 174.900 0.238 0.000 1.321 326 G CA -0.352 44.881 45.100 0.222 0.000 0.813 326 G HN -0.541 7.745 8.290 0.166 0.103 0.599 327 V N 1.255 121.289 119.914 0.201 0.000 2.364 327 V HA 0.058 nan 4.120 nan 0.000 0.272 327 V C -0.285 175.772 176.094 -0.062 0.000 1.036 327 V CA -0.483 61.822 62.300 0.009 0.000 0.880 327 V CB -0.433 31.275 31.823 -0.191 0.000 0.991 327 V HN 0.051 8.425 8.190 0.307 0.000 0.460 328 R N 7.339 127.827 120.500 -0.021 0.000 2.275 328 R HA 0.048 nan 4.340 nan 0.000 0.199 328 R C -0.705 175.578 176.300 -0.028 0.000 0.989 328 R CA 0.546 56.643 56.100 -0.005 0.000 1.016 328 R CB 1.246 31.581 30.300 0.059 0.000 0.918 328 R HN 0.650 8.951 8.270 0.052 0.000 0.473 329 G N -6.177 102.524 108.800 -0.164 0.000 2.337 329 G HA2 -0.024 nan 3.960 nan 0.000 0.310 329 G HA3 -0.024 nan 3.960 nan 0.000 0.310 329 G C -2.359 172.461 174.900 -0.134 0.000 1.534 329 G CA -0.655 44.352 45.100 -0.155 0.000 0.982 329 G HN -0.938 7.148 8.290 -0.256 0.050 0.672 330 F N -0.301 119.657 119.950 0.014 0.000 2.523 330 F HA 0.963 nan 4.527 nan 0.000 0.329 330 F C -1.656 174.173 175.800 0.048 0.000 1.061 330 F CA -3.058 54.926 58.000 -0.026 0.000 0.967 330 F CB 3.693 42.636 39.000 -0.095 0.000 1.218 330 F HN 0.416 8.655 8.300 -0.102 0.000 0.480 331 A N -0.191 122.762 122.820 0.222 0.000 2.566 331 A HA 0.833 nan 4.320 nan 0.000 0.297 331 A C -2.854 174.775 177.584 0.076 0.000 1.059 331 A CA -0.001 52.161 52.037 0.209 0.000 0.691 331 A CB 3.166 22.350 19.000 0.307 0.000 1.282 331 A HN 0.409 8.645 8.150 0.144 0.000 0.401 332 R N -0.670 119.925 120.500 0.159 0.000 2.771 332 R HA 0.841 nan 4.340 nan 0.000 0.274 332 R C -0.787 175.613 176.300 0.167 0.000 0.987 332 R CA -2.335 53.835 56.100 0.116 0.000 0.908 332 R CB 3.575 33.860 30.300 -0.025 0.000 1.213 332 R HN 0.574 8.960 8.270 0.193 0.000 0.468 333 S N -0.150 115.639 115.700 0.149 0.000 2.593 333 S HA 0.265 nan 4.470 nan 0.000 0.269 333 S C 1.587 176.064 174.600 -0.205 0.000 1.334 333 S CA -0.190 57.970 58.200 -0.068 0.000 1.015 333 S CB 1.217 64.374 63.200 -0.071 0.000 0.912 333 S HN -0.042 8.392 8.310 0.206 0.000 0.541 334 M N 3.215 122.594 119.600 -0.368 0.000 2.082 334 M HA -0.184 nan 4.480 nan 0.000 0.258 334 M C -1.530 174.521 176.300 -0.415 0.000 1.069 334 M CA 4.461 59.449 55.300 -0.521 0.000 1.102 334 M CB -2.260 29.723 32.600 -1.028 0.000 1.336 334 M HN 0.953 9.006 8.290 -0.395 0.000 0.404 335 P HA 0.018 nan 4.420 nan 0.000 0.237 335 P C -0.221 176.896 177.300 -0.305 0.000 1.178 335 P CA 0.350 63.084 63.100 -0.610 0.000 0.766 335 P CB -0.418 30.514 31.700 -1.281 0.000 0.876 336 T N 2.922 117.324 114.554 -0.254 0.000 2.898 336 T HA 0.111 nan 4.350 nan 0.000 0.301 336 T C -0.264 174.249 174.700 -0.311 0.000 1.049 336 T CA 0.705 62.613 62.100 -0.320 0.000 1.095 336 T CB 0.647 69.372 68.868 -0.238 0.000 0.976 336 T HN -0.296 7.714 8.240 -0.254 0.077 0.539 337 S N 3.157 118.509 115.700 -0.581 0.000 2.580 337 S HA -0.072 nan 4.470 nan 0.000 0.266 337 S C 1.619 176.149 174.600 -0.117 0.000 1.354 337 S CA 0.413 58.467 58.200 -0.244 0.000 1.008 337 S CB 0.750 63.754 63.200 -0.327 0.000 0.898 337 S HN -0.144 7.539 8.310 -1.046 0.000 0.555 338 G N -1.583 107.216 108.800 -0.002 0.000 3.026 338 G HA2 0.046 nan 3.960 nan 0.000 0.208 338 G HA3 0.046 nan 3.960 nan 0.000 0.208 338 G C -0.127 174.767 174.900 -0.010 0.000 1.169 338 G CA 0.019 45.115 45.100 -0.008 0.000 0.788 338 G HN 0.299 8.894 8.290 0.077 -0.258 0.533 339 A N 2.184 124.999 122.820 -0.008 0.000 1.908 339 A HA -0.239 nan 4.320 nan 0.000 0.218 339 A C 1.222 178.747 177.584 -0.098 0.000 1.181 339 A CA 2.998 55.043 52.037 0.013 0.000 0.627 339 A CB -0.612 18.397 19.000 0.014 0.000 0.818 339 A HN -0.238 7.803 8.150 -0.035 0.088 0.445 340 L N -3.590 117.537 121.223 -0.160 0.000 2.141 340 L HA -0.244 nan 4.340 nan 0.000 0.209 340 L C 0.982 177.739 176.870 -0.189 0.000 1.094 340 L CA 2.548 57.241 54.840 -0.245 0.000 0.763 340 L CB -0.269 41.636 42.059 -0.257 0.000 0.908 340 L HN -0.006 8.132 8.230 -0.153 0.000 0.437 341 D N -0.509 119.828 120.400 -0.105 0.000 2.178 341 D HA -0.245 nan 4.640 nan 0.000 0.202 341 D C 2.559 178.833 176.300 -0.043 0.000 0.974 341 D CA 3.613 57.579 54.000 -0.056 0.000 0.841 341 D CB -0.777 39.997 40.800 -0.044 0.000 0.953 341 D HN -0.393 7.776 8.370 -0.095 0.143 0.478 342 R N -0.906 119.560 120.500 -0.056 0.000 2.075 342 R HA -0.213 nan 4.340 nan 0.000 0.232 342 R C 2.193 178.486 176.300 -0.011 0.000 1.126 342 R CA 2.895 58.998 56.100 0.005 0.000 0.963 342 R CB -0.540 29.802 30.300 0.070 0.000 0.858 342 R HN -0.460 7.757 8.270 -0.065 0.014 0.435 343 V N -0.080 119.670 119.914 -0.274 0.000 2.379 343 V HA -0.197 nan 4.120 nan 0.000 0.245 343 V C 1.665 177.763 176.094 0.006 0.000 1.044 343 V CA 3.746 65.848 62.300 -0.331 0.000 1.036 343 V CB -0.742 30.746 31.823 -0.558 0.000 0.664 343 V HN -0.749 7.171 8.190 -0.304 0.088 0.453 344 A N -1.647 121.204 122.820 0.051 0.000 1.972 344 A HA -0.396 nan 4.320 nan 0.000 0.219 344 A C 1.896 179.553 177.584 0.122 0.000 1.169 344 A CA 3.489 55.666 52.037 0.234 0.000 0.635 344 A CB -0.688 18.463 19.000 0.252 0.000 0.810 344 A HN 0.529 8.642 8.150 -0.062 0.000 0.446 345 N N -1.417 117.329 118.700 0.077 0.000 2.207 345 N HA -0.201 nan 4.740 nan 0.000 0.182 345 N C 2.671 178.237 175.510 0.094 0.000 1.020 345 N CA 2.547 55.635 53.050 0.062 0.000 0.858 345 N CB 0.139 38.649 38.487 0.038 0.000 0.991 345 N HN 0.056 8.354 8.380 0.055 0.114 0.427 346 A N 0.382 123.292 122.820 0.150 0.000 1.933 346 A HA -0.116 nan 4.320 nan 0.000 0.218 346 A C 1.476 179.151 177.584 0.151 0.000 1.175 346 A CA 2.876 55.020 52.037 0.178 0.000 0.628 346 A CB -0.541 18.662 19.000 0.339 0.000 0.814 346 A HN 0.174 8.425 8.150 0.167 0.000 0.444 347 T N -2.776 111.880 114.554 0.170 0.000 3.067 347 T HA -0.050 nan 4.350 nan 0.000 0.261 347 T C 0.063 174.824 174.700 0.101 0.000 1.110 347 T CA 0.506 62.700 62.100 0.158 0.000 1.113 347 T CB 0.275 69.277 68.868 0.223 0.000 0.917 347 T HN -0.423 7.933 8.240 0.192 0.000 0.499 348 K N -2.255 118.190 120.400 0.076 0.000 3.239 348 K HA -0.424 nan 4.320 nan 0.000 0.270 348 K C -1.396 175.198 176.600 -0.009 0.000 1.049 348 K CA 0.835 57.141 56.287 0.033 0.000 0.769 348 K CB -1.635 30.882 32.500 0.029 0.000 1.305 348 K HN -0.215 7.921 8.250 0.092 0.169 0.469 349 I N -0.039 120.512 120.570 -0.031 0.000 2.509 349 I HA 0.062 nan 4.170 nan 0.000 0.293 349 I C -0.629 175.393 176.117 -0.159 0.000 1.020 349 I CA -2.999 58.201 61.300 -0.167 0.000 1.088 349 I CB 1.403 39.115 38.000 -0.481 0.000 1.267 349 I HN -0.051 8.069 8.210 0.028 0.107 0.430 350 A N 6.636 129.330 122.820 -0.211 0.000 2.540 350 A HA -0.030 nan 4.320 nan 0.000 0.239 350 A C -1.283 176.051 177.584 -0.416 0.000 1.061 350 A CA 0.271 52.123 52.037 -0.309 0.000 0.758 350 A CB 0.724 19.506 19.000 -0.362 0.000 0.991 350 A HN 0.235 8.269 8.150 -0.194 0.000 0.502 351 L N 3.018 123.990 121.223 -0.417 0.000 2.341 351 L HA 0.636 nan 4.340 nan 0.000 0.278 351 L C -1.733 174.880 176.870 -0.428 0.000 1.005 351 L CA -0.852 53.827 54.840 -0.268 0.000 0.818 351 L CB 2.260 44.279 42.059 -0.066 0.000 1.259 351 L HN -0.122 7.900 8.230 -0.348 0.000 0.418 352 Y N 3.706 124.083 120.300 0.128 0.000 2.393 352 Y HA 0.224 nan 4.550 nan 0.000 0.341 352 Y C -1.738 174.243 175.900 0.134 0.000 0.988 352 Y CA -1.392 56.802 58.100 0.157 0.000 1.078 352 Y CB 2.751 41.324 38.460 0.189 0.000 1.203 352 Y HN 0.128 8.426 8.280 0.030 0.000 0.453 353 E N 3.927 124.296 120.200 0.280 0.000 2.165 353 E HA 0.535 nan 4.350 nan 0.000 0.266 353 E C -1.005 175.627 176.600 0.053 0.000 0.889 353 E CA -2.111 54.361 56.400 0.121 0.000 0.756 353 E CB 2.292 32.039 29.700 0.078 0.000 1.131 353 E HN 0.143 8.719 8.360 0.361 0.000 0.411 354 T N 3.176 117.607 114.554 -0.205 0.000 2.927 354 T HA 0.720 nan 4.350 nan 0.000 0.286 354 T C -2.603 171.723 174.700 -0.623 0.000 1.040 354 T CA -3.170 58.491 62.100 -0.732 0.000 1.010 354 T CB 0.537 68.929 68.868 -0.794 0.000 1.177 354 T HN 0.426 8.595 8.240 -0.118 0.000 0.546 355 P HA 0.112 nan 4.420 nan 0.000 0.273 355 P C -0.446 176.601 177.300 -0.421 0.000 1.250 355 P CA -0.349 62.425 63.100 -0.544 0.000 0.793 355 P CB 0.689 31.932 31.700 -0.761 0.000 1.011 356 T N -2.969 111.480 114.554 -0.175 0.000 2.860 356 T HA 0.087 nan 4.350 nan 0.000 0.299 356 T C 0.254 174.968 174.700 0.023 0.000 1.045 356 T CA -0.338 61.712 62.100 -0.083 0.000 1.071 356 T CB 0.785 69.654 68.868 0.002 0.000 0.985 356 T HN 0.166 8.331 8.240 -0.126 0.000 0.537 357 G N 3.050 111.854 108.800 0.006 0.000 2.539 357 G HA2 -0.032 nan 3.960 nan 0.000 0.686 357 G HA3 -0.032 nan 3.960 nan 0.000 0.686 357 G C -1.228 173.605 174.900 -0.111 0.000 1.258 357 G CA -0.590 44.544 45.100 0.057 0.000 0.846 357 G HN -0.217 8.298 8.290 -0.000 -0.225 0.647 358 W N 0.610 121.877 121.300 -0.056 0.000 2.409 358 W HA -0.174 nan 4.660 nan 0.000 0.299 358 W C 0.905 177.349 176.519 -0.125 0.000 1.203 358 W CA 3.150 60.492 57.345 -0.005 0.000 1.298 358 W CB 0.270 29.774 29.460 0.073 0.000 1.127 358 W HN 0.157 8.506 8.180 0.282 0.000 0.528 359 K N -1.548 118.718 120.400 -0.223 0.000 2.097 359 K HA -0.422 nan 4.320 nan 0.000 0.214 359 K C 2.068 178.311 176.600 -0.595 0.000 1.052 359 K CA 3.006 59.044 56.287 -0.415 0.000 0.932 359 K CB -1.375 30.750 32.500 -0.624 0.000 0.716 359 K HN 0.227 8.437 8.250 -0.066 0.000 0.455 360 F N -3.344 116.379 119.950 -0.378 0.000 2.216 360 F HA -0.234 nan 4.527 nan 0.000 0.300 360 F C 2.381 177.969 175.800 -0.353 0.000 1.085 360 F CA 2.888 60.676 58.000 -0.352 0.000 1.326 360 F CB -0.430 38.243 39.000 -0.545 0.000 1.027 360 F HN -0.416 7.331 8.300 -0.922 0.000 0.497 361 F N -1.084 118.604 119.950 -0.437 0.000 2.128 361 F HA -0.167 nan 4.527 nan 0.000 0.295 361 F C 2.237 177.625 175.800 -0.686 0.000 1.100 361 F CA 1.271 58.884 58.000 -0.644 0.000 1.260 361 F CB -1.376 36.961 39.000 -1.105 0.000 1.009 361 F HN 0.035 7.744 8.300 -0.801 0.110 0.476 362 G N -0.656 107.705 108.800 -0.731 0.000 2.491 362 G HA2 -0.513 nan 3.960 nan 0.000 0.218 362 G HA3 -0.513 nan 3.960 nan 0.000 0.218 362 G C 1.222 176.095 174.900 -0.045 0.000 1.180 362 G CA 2.473 47.468 45.100 -0.175 0.000 0.774 362 G HN -0.005 7.624 8.290 -1.102 0.000 0.562 363 N N 2.077 120.724 118.700 -0.088 0.000 2.036 363 N HA -0.308 nan 4.740 nan 0.000 0.195 363 N C 2.522 178.009 175.510 -0.038 0.000 1.037 363 N CA 3.013 56.036 53.050 -0.045 0.000 0.855 363 N CB -0.482 37.983 38.487 -0.038 0.000 1.033 363 N HN -0.336 7.954 8.380 -0.151 0.000 0.423 364 L N -0.387 120.802 121.223 -0.057 0.000 2.141 364 L HA -0.333 nan 4.340 nan 0.000 0.209 364 L C 1.780 178.628 176.870 -0.036 0.000 1.094 364 L CA 2.944 57.730 54.840 -0.090 0.000 0.763 364 L CB -0.187 41.783 42.059 -0.147 0.000 0.908 364 L HN -0.722 7.471 8.230 -0.062 0.000 0.437 365 M N -0.058 119.541 119.600 -0.002 0.000 2.099 365 M HA -0.459 nan 4.480 nan 0.000 0.262 365 M C 2.581 178.912 176.300 0.050 0.000 1.067 365 M CA 4.506 59.836 55.300 0.050 0.000 1.124 365 M CB -0.139 32.519 32.600 0.097 0.000 1.353 365 M HN 0.286 8.561 8.290 -0.025 0.000 0.410 366 D N 0.111 120.537 120.400 0.042 0.000 2.263 366 D HA -0.203 nan 4.640 nan 0.000 0.208 366 D C 1.192 177.504 176.300 0.020 0.000 0.971 366 D CA 2.878 56.900 54.000 0.036 0.000 0.867 366 D CB -0.526 40.293 40.800 0.032 0.000 0.929 366 D HN 0.256 8.542 8.370 0.039 0.107 0.492 367 A N -2.020 120.803 122.820 0.006 0.000 2.278 367 A HA 0.012 nan 4.320 nan 0.000 0.212 367 A C -0.449 177.141 177.584 0.009 0.000 1.213 367 A CA 0.145 52.181 52.037 -0.001 0.000 0.840 367 A CB 0.236 19.222 19.000 -0.024 0.000 0.866 367 A HN -0.563 7.484 8.150 -0.002 0.102 0.489 368 S N -4.166 111.548 115.700 0.023 0.000 3.698 368 S HA -0.386 nan 4.470 nan 0.000 0.338 368 S C 0.008 174.633 174.600 0.041 0.000 1.089 368 S CA 1.824 60.046 58.200 0.036 0.000 0.991 368 S CB -1.326 61.892 63.200 0.030 0.000 0.909 368 S HN -0.010 8.107 8.310 0.027 0.210 0.485 369 K N -3.133 117.288 120.400 0.035 0.000 2.447 369 K HA 0.157 nan 4.320 nan 0.000 0.205 369 K C -1.798 174.876 176.600 0.123 0.000 1.059 369 K CA -0.633 55.692 56.287 0.064 0.000 1.065 369 K CB 1.929 34.429 32.500 0.001 0.000 0.885 369 K HN 0.191 8.425 8.250 0.016 0.026 0.545 370 L N -1.561 119.718 121.223 0.094 0.000 2.476 370 L HA 0.162 nan 4.340 nan 0.000 0.269 370 L C -2.188 174.760 176.870 0.129 0.000 0.965 370 L CA -0.349 54.566 54.840 0.125 0.000 0.845 370 L CB 2.149 44.261 42.059 0.088 0.000 1.259 370 L HN -0.657 7.618 8.230 0.075 0.000 0.403 371 S N 3.917 119.704 115.700 0.143 0.000 2.545 371 S HA 0.289 nan 4.470 nan 0.000 0.232 371 S C -1.079 173.667 174.600 0.243 0.000 1.070 371 S CA 1.877 60.225 58.200 0.246 0.000 0.923 371 S CB 2.211 65.554 63.200 0.240 0.000 0.806 371 S HN 0.527 8.788 8.310 0.109 0.114 0.506 372 L N -0.420 120.906 121.223 0.171 0.000 2.436 372 L HA 0.362 nan 4.340 nan 0.000 0.268 372 L C -3.202 173.656 176.870 -0.020 0.000 0.974 372 L CA -0.213 54.682 54.840 0.092 0.000 0.826 372 L CB 3.465 45.570 42.059 0.075 0.000 1.291 372 L HN -0.664 7.690 8.230 0.207 0.000 0.406 373 C N 1.758 120.943 119.300 -0.191 0.000 3.090 373 C HA 0.970 nan 4.460 nan 0.000 0.305 373 C C -1.829 172.941 174.990 -0.366 0.000 1.292 373 C CA -3.250 55.505 59.018 -0.440 0.000 1.482 373 C CB 3.913 30.994 27.740 -1.098 0.000 1.897 373 C HN 0.385 8.524 8.230 -0.152 0.000 0.469 374 G N -0.736 107.867 108.800 -0.329 0.000 2.690 374 G HA2 0.717 nan 3.960 nan 0.000 0.293 374 G HA3 0.717 nan 3.960 nan 0.000 0.293 374 G C -3.339 171.551 174.900 -0.016 0.000 1.399 374 G CA -0.094 44.925 45.100 -0.137 0.000 0.890 374 G HN 0.367 8.455 8.290 -0.338 0.000 0.485 375 E N -0.326 119.891 120.200 0.028 0.000 2.314 375 E HA 0.414 nan 4.350 nan 0.000 0.272 375 E C 0.383 176.947 176.600 -0.060 0.000 0.884 375 E CA -2.066 54.365 56.400 0.052 0.000 0.753 375 E CB 4.375 34.176 29.700 0.167 0.000 1.213 375 E HN 0.137 8.506 8.360 0.016 0.000 0.432 376 E N 2.924 123.050 120.200 -0.124 0.000 2.265 376 E HA -0.292 nan 4.350 nan 0.000 0.196 376 E C 0.875 177.368 176.600 -0.178 0.000 0.996 376 E CA 2.492 58.765 56.400 -0.213 0.000 0.832 376 E CB -0.354 29.231 29.700 -0.191 0.000 0.756 376 E HN 0.547 8.841 8.360 -0.111 0.000 0.491 377 S N -0.249 115.438 115.700 -0.022 0.000 3.456 377 S HA -0.032 nan 4.470 nan 0.000 0.229 377 S C -0.555 174.141 174.600 0.160 0.000 1.416 377 S CA -1.097 57.151 58.200 0.081 0.000 1.197 377 S CB -1.734 61.566 63.200 0.167 0.000 1.201 377 S HN -0.258 8.030 8.310 0.032 0.041 0.479 378 F N -1.315 118.683 119.950 0.080 0.000 3.090 378 F HA -0.491 nan 4.527 nan 0.000 0.282 378 F C -0.999 174.856 175.800 0.091 0.000 0.923 378 F CA 0.725 58.767 58.000 0.070 0.000 0.977 378 F CB -2.575 36.459 39.000 0.057 0.000 0.954 378 F HN 0.075 7.854 8.300 -0.732 0.081 0.695 379 G N -2.950 105.948 108.800 0.162 0.000 2.470 379 G HA2 0.511 nan 3.960 nan 0.000 0.320 379 G HA3 0.511 nan 3.960 nan 0.000 0.320 379 G C -2.439 172.555 174.900 0.157 0.000 1.245 379 G CA -0.757 44.459 45.100 0.193 0.000 0.935 379 G HN -0.652 7.662 8.290 0.064 0.014 0.476 380 T N 4.755 119.430 114.554 0.201 0.000 2.956 380 T HA 0.839 nan 4.350 nan 0.000 0.312 380 T C -1.556 173.264 174.700 0.200 0.000 1.151 380 T CA -0.508 61.708 62.100 0.193 0.000 1.024 380 T CB 3.508 72.552 68.868 0.294 0.000 1.140 380 T HN 0.088 8.470 8.240 0.237 0.000 0.473 381 G N 1.445 110.284 108.800 0.066 0.000 2.600 381 G HA2 0.820 nan 3.960 nan 0.000 0.293 381 G HA3 0.820 nan 3.960 nan 0.000 0.293 381 G C -3.058 171.670 174.900 -0.288 0.000 1.408 381 G CA -0.383 44.660 45.100 -0.094 0.000 0.782 381 G HN 0.254 8.554 8.290 0.017 0.000 0.482 382 S N -1.988 113.492 115.700 -0.366 0.000 2.705 382 S HA 0.636 nan 4.470 nan 0.000 0.280 382 S C -0.138 174.440 174.600 -0.036 0.000 1.174 382 S CA -2.086 56.016 58.200 -0.164 0.000 0.823 382 S CB 2.686 65.776 63.200 -0.184 0.000 1.162 382 S HN 0.110 8.216 8.310 -0.340 0.000 0.487 383 D N -0.547 119.918 120.400 0.108 0.000 2.324 383 D HA -0.046 nan 4.640 nan 0.000 0.235 383 D C 0.324 176.640 176.300 0.026 0.000 1.095 383 D CA 0.231 54.289 54.000 0.098 0.000 0.871 383 D CB -1.062 39.843 40.800 0.175 0.000 0.906 383 D HN 0.100 8.611 8.370 0.234 0.000 0.522 384 H N -3.725 115.218 119.070 -0.212 0.000 2.456 384 H HA -0.257 nan 4.556 nan 0.000 0.296 384 H C -0.097 175.142 175.328 -0.150 0.000 1.079 384 H CA 2.000 57.873 56.048 -0.292 0.000 1.322 384 H CB 0.181 29.585 29.762 -0.598 0.000 1.388 384 H HN -0.562 7.592 8.280 -0.057 0.092 0.538 385 I N -7.088 113.125 120.570 -0.595 0.000 3.524 385 I HA 0.325 nan 4.170 nan 0.000 0.312 385 I C -1.294 174.651 176.117 -0.287 0.000 1.203 385 I CA -2.287 58.769 61.300 -0.406 0.000 0.974 385 I CB 2.956 40.669 38.000 -0.478 0.000 1.352 385 I HN -0.872 6.903 8.210 -0.650 0.044 0.475 386 R N 0.158 120.457 120.500 -0.334 0.000 2.772 386 R HA 0.267 nan 4.340 nan 0.000 0.358 386 R C -1.962 173.588 176.300 -1.249 0.000 1.143 386 R CA -0.897 54.939 56.100 -0.439 0.000 1.153 386 R CB 0.918 31.171 30.300 -0.079 0.000 1.329 386 R HN 0.216 8.266 8.270 -0.367 0.000 0.615 387 E N -3.855 115.589 120.200 -1.261 0.000 2.407 387 E HA 0.222 nan 4.350 nan 0.000 0.279 387 E C -1.396 174.765 176.600 -0.732 0.000 1.012 387 E CA -1.282 54.408 56.400 -1.184 0.000 0.800 387 E CB 4.265 33.611 29.700 -0.589 0.000 1.276 387 E HN -0.188 7.591 8.360 -0.849 0.072 0.452 388 K N -0.306 119.816 120.400 -0.463 0.000 2.180 388 K HA 0.165 nan 4.320 nan 0.000 0.251 388 K C -0.676 175.915 176.600 -0.015 0.000 1.014 388 K CA 0.295 56.548 56.287 -0.058 0.000 0.913 388 K CB 0.813 33.382 32.500 0.115 0.000 1.008 388 K HN 0.340 8.273 8.250 -0.528 0.000 0.490 389 D N 0.165 120.652 120.400 0.144 0.000 2.602 389 D HA 0.217 nan 4.640 nan 0.000 0.245 389 D C 0.365 176.900 176.300 0.392 0.000 1.325 389 D CA -0.787 53.363 54.000 0.250 0.000 0.952 389 D CB 2.128 43.155 40.800 0.379 0.000 1.317 389 D HN -0.242 8.243 8.370 0.192 0.000 0.577 390 G N 4.053 113.038 108.800 0.307 0.000 2.453 390 G HA2 -0.240 nan 3.960 nan 0.000 0.215 390 G HA3 -0.240 nan 3.960 nan 0.000 0.215 390 G C 0.637 175.870 174.900 0.555 0.000 1.201 390 G CA 2.193 47.568 45.100 0.458 0.000 0.784 390 G HN 0.837 9.141 8.290 0.182 0.096 0.545 391 L N 0.558 121.918 121.223 0.228 0.000 2.083 391 L HA -0.187 nan 4.340 nan 0.000 0.209 391 L C 0.966 178.036 176.870 0.333 0.000 1.083 391 L CA 1.554 56.531 54.840 0.228 0.000 0.752 391 L CB -0.452 41.619 42.059 0.020 0.000 0.899 391 L HN -0.320 7.907 8.230 -0.005 0.000 0.433 392 W N -0.092 121.376 121.300 0.280 0.000 2.321 392 W HA -0.541 nan 4.660 nan 0.000 0.306 392 W C 1.070 177.751 176.519 0.270 0.000 1.217 392 W CA 4.287 61.805 57.345 0.288 0.000 1.257 392 W CB -0.258 29.348 29.460 0.244 0.000 1.145 392 W HN -0.648 8.132 8.180 0.598 -0.241 0.509 393 A N -2.348 120.773 122.820 0.502 0.000 2.015 393 A HA -0.320 nan 4.320 nan 0.000 0.219 393 A C 1.978 179.694 177.584 0.220 0.000 1.163 393 A CA 3.011 55.253 52.037 0.341 0.000 0.646 393 A CB -1.189 18.116 19.000 0.509 0.000 0.806 393 A HN -0.335 8.247 8.150 0.719 0.000 0.448 394 V N 0.395 120.459 119.914 0.249 0.000 2.379 394 V HA -0.333 nan 4.120 nan 0.000 0.245 394 V C 1.762 177.812 176.094 -0.074 0.000 1.044 394 V CA 3.678 66.128 62.300 0.251 0.000 1.036 394 V CB -0.488 31.566 31.823 0.384 0.000 0.664 394 V HN -0.809 7.463 8.190 0.335 0.118 0.453 395 L N -1.901 119.108 121.223 -0.356 0.000 2.141 395 L HA -0.373 nan 4.340 nan 0.000 0.209 395 L C 2.156 178.430 176.870 -0.993 0.000 1.094 395 L CA 3.227 57.571 54.840 -0.825 0.000 0.763 395 L CB -1.050 40.210 42.059 -1.332 0.000 0.908 395 L HN 0.201 8.286 8.230 -0.242 0.000 0.437 396 A N -0.403 121.926 122.820 -0.819 0.000 1.930 396 A HA -0.217 nan 4.320 nan 0.000 0.217 396 A C 1.618 179.013 177.584 -0.315 0.000 1.175 396 A CA 3.051 54.799 52.037 -0.482 0.000 0.627 396 A CB -1.051 17.564 19.000 -0.642 0.000 0.815 396 A HN 0.235 7.897 8.150 -0.813 0.000 0.443 397 W N -1.218 119.918 121.300 -0.273 0.000 2.379 397 W HA -0.334 nan 4.660 nan 0.000 0.307 397 W C 1.985 178.296 176.519 -0.346 0.000 1.200 397 W CA 4.412 61.633 57.345 -0.206 0.000 1.297 397 W CB 0.188 29.616 29.460 -0.054 0.000 1.140 397 W HN -0.446 7.753 8.180 0.031 0.000 0.507 398 L N -2.375 118.701 121.223 -0.245 0.000 2.042 398 L HA -0.622 nan 4.340 nan 0.000 0.210 398 L C 2.037 178.777 176.870 -0.216 0.000 1.076 398 L CA 3.507 58.139 54.840 -0.346 0.000 0.749 398 L CB -0.584 41.224 42.059 -0.417 0.000 0.893 398 L HN 0.450 8.525 8.230 -0.258 0.000 0.432 399 S N -0.071 115.502 115.700 -0.212 0.000 2.399 399 S HA -0.315 nan 4.470 nan 0.000 0.231 399 S C 2.085 176.641 174.600 -0.072 0.000 1.022 399 S CA 4.385 62.526 58.200 -0.099 0.000 0.983 399 S CB -0.391 62.803 63.200 -0.009 0.000 0.803 399 S HN 0.053 8.184 8.310 -0.299 0.000 0.480 400 I N 1.881 122.377 120.570 -0.124 0.000 2.286 400 I HA -0.444 nan 4.170 nan 0.000 0.245 400 I C 1.276 177.353 176.117 -0.066 0.000 1.104 400 I CA 4.110 65.329 61.300 -0.135 0.000 1.397 400 I CB -0.113 37.687 38.000 -0.333 0.000 1.072 400 I HN -0.460 7.568 8.210 -0.171 0.079 0.417 401 L N -0.615 120.589 121.223 -0.032 0.000 2.056 401 L HA -0.451 nan 4.340 nan 0.000 0.207 401 L C 2.082 178.938 176.870 -0.024 0.000 1.078 401 L CA 3.311 58.151 54.840 -0.000 0.000 0.749 401 L CB -0.698 41.352 42.059 -0.016 0.000 0.901 401 L HN 0.095 8.222 8.230 -0.045 0.076 0.433 402 A N -1.109 121.684 122.820 -0.046 0.000 1.865 402 A HA -0.375 nan 4.320 nan 0.000 0.217 402 A C 2.249 179.828 177.584 -0.010 0.000 1.191 402 A CA 3.609 55.628 52.037 -0.031 0.000 0.623 402 A CB -1.030 17.948 19.000 -0.037 0.000 0.826 402 A HN 0.356 8.464 8.150 -0.071 0.000 0.444 403 T N 0.312 114.863 114.554 -0.005 0.000 2.674 403 T HA -0.262 nan 4.350 nan 0.000 0.265 403 T C 2.338 177.042 174.700 0.007 0.000 1.039 403 T CA 3.532 65.637 62.100 0.009 0.000 1.150 403 T CB -0.236 68.642 68.868 0.017 0.000 0.864 403 T HN -0.192 8.040 8.240 -0.014 0.000 0.427 404 R N -0.912 119.588 120.500 0.000 0.000 2.148 404 R HA -0.005 nan 4.340 nan 0.000 0.223 404 R C 0.618 176.923 176.300 0.007 0.000 1.088 404 R CA -0.322 55.781 56.100 0.005 0.000 0.985 404 R CB 0.226 30.526 30.300 0.002 0.000 0.880 404 R HN -0.129 8.136 8.270 -0.009 0.000 0.451 405 K N -3.687 116.717 120.400 0.006 0.000 3.071 405 K HA -0.385 nan 4.320 nan 0.000 0.265 405 K C -1.335 175.271 176.600 0.009 0.000 1.060 405 K CA 1.285 57.575 56.287 0.005 0.000 0.767 405 K CB -1.893 30.609 32.500 0.003 0.000 1.241 405 K HN -0.044 8.207 8.250 0.002 0.000 0.486 406 Q N -3.293 116.518 119.800 0.017 0.000 2.484 406 Q HA 0.226 nan 4.340 nan 0.000 0.285 406 Q C -1.433 174.590 176.000 0.038 0.000 1.097 406 Q CA -2.225 53.589 55.803 0.019 0.000 0.802 406 Q CB 3.890 32.636 28.738 0.014 0.000 1.444 406 Q HN -0.454 7.807 8.270 0.023 0.023 0.429 407 S N -1.440 114.278 115.700 0.029 0.000 2.600 407 S HA 0.009 nan 4.470 nan 0.000 0.265 407 S C 1.159 175.805 174.600 0.077 0.000 1.325 407 S CA -0.834 57.393 58.200 0.045 0.000 1.002 407 S CB 1.872 65.080 63.200 0.012 0.000 0.921 407 S HN 0.018 8.334 8.310 0.011 0.000 0.554 408 V N 1.740 121.725 119.914 0.118 0.000 2.282 408 V HA -0.465 nan 4.120 nan 0.000 0.249 408 V C 1.841 177.973 176.094 0.063 0.000 1.057 408 V CA 4.759 67.160 62.300 0.168 0.000 1.032 408 V CB -0.901 30.992 31.823 0.117 0.000 0.645 408 V HN 0.820 9.079 8.190 0.115 0.000 0.447 409 E N -1.962 118.156 120.200 -0.137 0.000 2.110 409 E HA -0.435 nan 4.350 nan 0.000 0.193 409 E C 1.842 178.271 176.600 -0.286 0.000 0.988 409 E CA 3.578 59.686 56.400 -0.487 0.000 0.804 409 E CB -0.415 28.913 29.700 -0.621 0.000 0.745 409 E HN -0.037 8.273 8.360 -0.083 0.000 0.458 410 D N -0.055 120.264 120.400 -0.135 0.000 2.183 410 D HA -0.178 nan 4.640 nan 0.000 0.203 410 D C 2.633 178.895 176.300 -0.063 0.000 0.969 410 D CA 3.217 57.166 54.000 -0.085 0.000 0.842 410 D CB -0.375 40.399 40.800 -0.043 0.000 0.957 410 D HN -0.557 7.755 8.370 -0.096 0.000 0.484 411 I N 0.406 120.964 120.570 -0.020 0.000 2.179 411 I HA -0.521 nan 4.170 nan 0.000 0.242 411 I C 1.772 177.844 176.117 -0.074 0.000 1.088 411 I CA 4.072 65.378 61.300 0.010 0.000 1.357 411 I CB -0.035 38.032 38.000 0.112 0.000 1.051 411 I HN -0.077 8.138 8.210 0.009 0.000 0.409 412 L N -0.717 120.392 121.223 -0.190 0.000 2.005 412 L HA -0.486 nan 4.340 nan 0.000 0.207 412 L C 1.779 178.178 176.870 -0.785 0.000 1.072 412 L CA 4.151 58.627 54.840 -0.606 0.000 0.744 412 L CB -0.363 41.326 42.059 -0.617 0.000 0.895 412 L HN -0.153 8.019 8.230 -0.097 0.000 0.433 413 K N -1.456 118.696 120.400 -0.414 0.000 2.063 413 K HA -0.472 nan 4.320 nan 0.000 0.208 413 K C 2.348 178.987 176.600 0.065 0.000 1.048 413 K CA 3.869 60.140 56.287 -0.027 0.000 0.928 413 K CB -0.413 32.110 32.500 0.037 0.000 0.713 413 K HN -0.047 7.988 8.250 -0.358 0.000 0.442 414 D N -1.249 119.150 120.400 -0.001 0.000 2.144 414 D HA -0.261 nan 4.640 nan 0.000 0.199 414 D C 2.091 178.469 176.300 0.130 0.000 0.984 414 D CA 3.230 57.264 54.000 0.056 0.000 0.834 414 D CB 0.151 40.963 40.800 0.019 0.000 0.955 414 D HN -0.115 8.116 8.370 -0.057 0.105 0.465 415 H N 1.382 120.445 119.070 -0.011 0.000 2.326 415 H HA -0.295 nan 4.556 nan 0.000 0.301 415 H C 2.330 177.854 175.328 0.326 0.000 1.081 415 H CA 4.164 60.299 56.048 0.144 0.000 1.334 415 H CB 0.358 30.093 29.762 -0.044 0.000 1.385 415 H HN -0.157 8.034 8.280 0.030 0.107 0.504 416 W N -2.609 118.878 121.300 0.312 0.000 2.338 416 W HA -0.316 nan 4.660 nan 0.000 0.304 416 W C 2.811 179.386 176.519 0.092 0.000 1.212 416 W CA 2.841 60.296 57.345 0.182 0.000 1.264 416 W CB -0.988 28.541 29.460 0.116 0.000 1.142 416 W HN 0.182 8.409 8.180 0.077 0.000 0.512 417 H N -0.199 119.031 119.070 0.267 0.000 2.353 417 H HA -0.323 nan 4.556 nan 0.000 0.300 417 H C 1.225 176.560 175.328 0.011 0.000 1.090 417 H CA 3.644 59.761 56.048 0.116 0.000 1.327 417 H CB 0.271 30.080 29.762 0.077 0.000 1.383 417 H HN -0.293 8.264 8.280 0.462 0.000 0.508 418 K N -2.887 117.485 120.400 -0.047 0.000 2.076 418 K HA -0.125 nan 4.320 nan 0.000 0.204 418 K C 1.921 178.222 176.600 -0.499 0.000 1.051 418 K CA 2.262 58.332 56.287 -0.362 0.000 0.949 418 K CB 0.237 32.318 32.500 -0.698 0.000 0.726 418 K HN -0.484 7.741 8.250 0.081 0.073 0.443 419 F N -4.425 115.491 119.950 -0.056 0.000 2.731 419 F HA 0.115 nan 4.527 nan 0.000 0.298 419 F C -0.233 175.681 175.800 0.190 0.000 1.106 419 F CA 0.199 58.209 58.000 0.016 0.000 1.329 419 F CB 1.798 40.743 39.000 -0.092 0.000 1.100 419 F HN -0.028 8.270 8.300 -0.003 0.000 0.592 420 G N -1.294 107.677 108.800 0.286 0.000 2.699 420 G HA2 -0.420 nan 3.960 nan 0.000 0.686 420 G HA3 -0.420 nan 3.960 nan 0.000 0.686 420 G C -2.133 172.846 174.900 0.132 0.000 1.301 420 G CA -0.698 44.465 45.100 0.105 0.000 0.816 420 G HN -0.430 7.893 8.290 0.197 0.086 0.595 421 R N -0.281 120.080 120.500 -0.232 0.000 2.346 421 R HA 0.172 nan 4.340 nan 0.000 0.311 421 R C -1.418 174.728 176.300 -0.257 0.000 0.983 421 R CA -1.405 54.449 56.100 -0.409 0.000 0.880 421 R CB 2.198 31.828 30.300 -1.116 0.000 1.100 421 R HN 0.322 8.356 8.270 -0.394 0.000 0.453 422 N N 6.227 124.904 118.700 -0.039 0.000 2.678 422 N HA 0.120 nan 4.740 nan 0.000 0.231 422 N C -0.812 174.737 175.510 0.066 0.000 1.038 422 N CA -0.063 53.074 53.050 0.145 0.000 0.932 422 N CB 0.243 38.860 38.487 0.217 0.000 1.176 422 N HN 0.346 8.737 8.380 0.017 0.000 0.511 423 F N 4.043 124.016 119.950 0.037 0.000 2.572 423 F HA -0.232 nan 4.527 nan 0.000 0.370 423 F C -0.736 175.165 175.800 0.168 0.000 1.103 423 F CA 1.913 59.933 58.000 0.033 0.000 1.286 423 F CB 0.962 39.943 39.000 -0.032 0.000 1.105 423 F HN -0.112 8.352 8.300 0.273 0.000 0.583 424 F N 4.571 124.624 119.950 0.172 0.000 2.608 424 F HA 0.517 nan 4.527 nan 0.000 0.309 424 F C -2.342 173.532 175.800 0.124 0.000 1.103 424 F CA -0.980 57.092 58.000 0.119 0.000 0.954 424 F CB 4.257 43.306 39.000 0.081 0.000 1.267 424 F HN -0.241 8.294 8.300 0.392 0.000 0.444 425 T N 6.891 121.135 114.554 -0.518 0.000 2.894 425 T HA 0.396 nan 4.350 nan 0.000 0.309 425 T C -2.779 171.586 174.700 -0.558 0.000 1.208 425 T CA -0.597 61.334 62.100 -0.280 0.000 1.016 425 T CB 3.592 72.406 68.868 -0.090 0.000 1.192 425 T HN 0.600 8.239 8.240 -1.001 0.000 0.491 426 R N 4.461 124.858 120.500 -0.170 0.000 2.451 426 R HA 0.708 nan 4.340 nan 0.000 0.307 426 R C -1.778 174.525 176.300 0.004 0.000 0.965 426 R CA -1.365 54.631 56.100 -0.173 0.000 0.865 426 R CB 3.261 33.551 30.300 -0.016 0.000 1.174 426 R HN 0.684 8.959 8.270 0.008 0.000 0.455 427 Y N 7.210 127.318 120.300 -0.320 0.000 2.367 427 Y HA 0.334 nan 4.550 nan 0.000 0.342 427 Y C -1.585 174.127 175.900 -0.313 0.000 0.979 427 Y CA -2.249 55.672 58.100 -0.297 0.000 1.161 427 Y CB 1.024 39.348 38.460 -0.227 0.000 1.155 427 Y HN 1.051 9.273 8.280 -0.098 0.000 0.503 428 D N 5.229 125.464 120.400 -0.274 0.000 2.303 428 D HA 0.351 nan 4.640 nan 0.000 0.236 428 D C -1.648 174.458 176.300 -0.325 0.000 1.068 428 D CA -0.672 53.214 54.000 -0.189 0.000 0.830 428 D CB 1.961 42.693 40.800 -0.112 0.000 1.109 428 D HN 0.275 8.439 8.370 -0.344 0.000 0.496 429 Y N 3.082 123.368 120.300 -0.023 0.000 2.434 429 Y HA 0.090 nan 4.550 nan 0.000 0.341 429 Y C -0.085 175.810 175.900 -0.008 0.000 0.965 429 Y CA -0.726 57.365 58.100 -0.015 0.000 1.205 429 Y CB 0.006 38.474 38.460 0.012 0.000 1.121 429 Y HN 0.757 9.198 8.280 0.269 0.000 0.507 430 E N 5.403 125.644 120.200 0.068 0.000 2.102 430 E HA -0.141 nan 4.350 nan 0.000 0.190 430 E C 0.161 176.795 176.600 0.056 0.000 0.971 430 E CA 2.915 59.347 56.400 0.053 0.000 0.821 430 E CB 0.902 30.609 29.700 0.012 0.000 0.777 430 E HN -0.043 8.322 8.360 0.008 0.000 0.460 431 E N -1.619 118.612 120.200 0.051 0.000 3.406 431 E HA 0.210 nan 4.350 nan 0.000 0.210 431 E C -1.057 175.569 176.600 0.043 0.000 1.167 431 E CA -1.465 54.959 56.400 0.041 0.000 1.132 431 E CB -0.470 29.247 29.700 0.028 0.000 1.309 431 E HN -0.064 8.325 8.360 0.049 0.000 0.424 432 V N 2.151 122.097 119.914 0.055 0.000 2.740 432 V HA -0.177 nan 4.120 nan 0.000 0.303 432 V C -0.708 175.399 176.094 0.023 0.000 1.054 432 V CA 0.435 62.761 62.300 0.043 0.000 1.106 432 V CB 0.308 32.158 31.823 0.045 0.000 0.957 432 V HN 0.312 8.497 8.190 0.065 0.044 0.486 433 E N 4.636 124.843 120.200 0.012 0.000 2.376 433 E HA -0.069 nan 4.350 nan 0.000 0.266 433 E C 0.385 176.986 176.600 0.002 0.000 1.009 433 E CA 0.263 56.667 56.400 0.006 0.000 0.902 433 E CB 0.094 29.795 29.700 0.002 0.000 0.972 433 E HN 0.209 8.574 8.360 0.010 0.000 0.439 434 A N 5.720 128.543 122.820 0.005 0.000 1.978 434 A HA -0.381 nan 4.320 nan 0.000 0.220 434 A C 1.878 179.458 177.584 -0.006 0.000 1.170 434 A CA 3.316 55.354 52.037 0.002 0.000 0.636 434 A CB -0.608 18.397 19.000 0.007 0.000 0.810 434 A HN 0.533 8.688 8.150 0.008 0.000 0.448 435 E N -2.192 118.003 120.200 -0.008 0.000 2.106 435 E HA -0.258 nan 4.350 nan 0.000 0.192 435 E C 2.347 178.933 176.600 -0.024 0.000 0.984 435 E CA 2.365 58.757 56.400 -0.014 0.000 0.806 435 E CB -0.203 29.489 29.700 -0.012 0.000 0.750 435 E HN -0.166 8.310 8.360 -0.005 -0.119 0.458 436 G N -1.271 107.514 108.800 -0.025 0.000 2.402 436 G HA2 -0.251 nan 3.960 nan 0.000 0.216 436 G HA3 -0.251 nan 3.960 nan 0.000 0.216 436 G C 0.834 175.703 174.900 -0.052 0.000 1.162 436 G CA 1.648 46.726 45.100 -0.037 0.000 0.777 436 G HN -0.534 8.094 8.290 -0.018 -0.350 0.539 437 A N 1.113 123.907 122.820 -0.042 0.000 1.898 437 A HA -0.179 nan 4.320 nan 0.000 0.216 437 A C 2.124 179.676 177.584 -0.054 0.000 1.181 437 A CA 3.196 55.203 52.037 -0.049 0.000 0.620 437 A CB -0.534 18.453 19.000 -0.021 0.000 0.819 437 A HN -0.201 7.932 8.150 -0.029 0.000 0.442 438 T N 1.241 115.772 114.554 -0.039 0.000 2.821 438 T HA -0.309 nan 4.350 nan 0.000 0.267 438 T C 1.745 176.409 174.700 -0.061 0.000 1.046 438 T CA 4.865 66.941 62.100 -0.041 0.000 1.139 438 T CB -0.536 68.318 68.868 -0.024 0.000 0.871 438 T HN -0.282 7.941 8.240 -0.028 0.000 0.454 439 K N 2.341 122.705 120.400 -0.061 0.000 2.057 439 K HA -0.295 nan 4.320 nan 0.000 0.206 439 K C 1.632 178.172 176.600 -0.100 0.000 1.050 439 K CA 3.300 59.545 56.287 -0.069 0.000 0.935 439 K CB -0.210 32.257 32.500 -0.056 0.000 0.715 439 K HN -0.393 7.826 8.250 -0.051 0.000 0.439 440 M N 0.127 119.657 119.600 -0.117 0.000 2.108 440 M HA -0.392 nan 4.480 nan 0.000 0.261 440 M C 2.236 178.402 176.300 -0.222 0.000 1.066 440 M CA 3.714 58.912 55.300 -0.169 0.000 1.107 440 M CB 0.101 32.594 32.600 -0.179 0.000 1.356 440 M HN -0.226 8.005 8.290 -0.098 0.000 0.406 441 M N -1.818 117.672 119.600 -0.183 0.000 2.156 441 M HA -0.285 nan 4.480 nan 0.000 0.264 441 M C 2.280 178.466 176.300 -0.190 0.000 1.067 441 M CA 2.298 57.483 55.300 -0.192 0.000 1.131 441 M CB -1.181 31.355 32.600 -0.107 0.000 1.368 441 M HN -0.503 7.703 8.290 -0.139 0.000 0.416 442 K N 0.571 120.885 120.400 -0.143 0.000 2.057 442 K HA -0.392 nan 4.320 nan 0.000 0.207 442 K C 2.496 178.999 176.600 -0.162 0.000 1.049 442 K CA 3.769 59.977 56.287 -0.132 0.000 0.931 442 K CB -0.279 32.170 32.500 -0.085 0.000 0.714 442 K HN 0.285 8.465 8.250 -0.118 0.000 0.440 443 D N -0.157 120.149 120.400 -0.156 0.000 2.097 443 D HA -0.186 nan 4.640 nan 0.000 0.197 443 D C 2.257 178.429 176.300 -0.213 0.000 0.984 443 D CA 3.172 57.079 54.000 -0.155 0.000 0.826 443 D CB -0.249 40.474 40.800 -0.129 0.000 0.973 443 D HN -0.151 8.134 8.370 -0.142 0.000 0.460 444 L N -0.401 120.660 121.223 -0.270 0.000 2.046 444 L HA -0.264 nan 4.340 nan 0.000 0.208 444 L C 1.262 177.876 176.870 -0.427 0.000 1.077 444 L CA 3.111 57.747 54.840 -0.339 0.000 0.747 444 L CB 0.022 41.825 42.059 -0.426 0.000 0.896 444 L HN -0.429 7.643 8.230 -0.263 0.000 0.432 445 E N -0.392 119.538 120.200 -0.451 0.000 2.072 445 E HA -0.446 nan 4.350 nan 0.000 0.191 445 E C 1.970 178.153 176.600 -0.696 0.000 0.985 445 E CA 3.352 59.327 56.400 -0.709 0.000 0.801 445 E CB -0.035 29.309 29.700 -0.593 0.000 0.750 445 E HN 0.128 8.267 8.360 -0.367 0.000 0.452 446 A N -0.556 122.049 122.820 -0.359 0.000 1.940 446 A HA -0.246 nan 4.320 nan 0.000 0.219 446 A C 1.843 179.318 177.584 -0.182 0.000 1.176 446 A CA 2.954 54.877 52.037 -0.189 0.000 0.631 446 A CB -0.730 18.210 19.000 -0.100 0.000 0.814 446 A HN -0.096 7.879 8.150 -0.293 0.000 0.446 447 L N -2.409 118.662 121.223 -0.253 0.000 2.017 447 L HA -0.349 nan 4.340 nan 0.000 0.208 447 L C 2.296 178.870 176.870 -0.493 0.000 1.073 447 L CA 2.943 57.633 54.840 -0.250 0.000 0.745 447 L CB -0.020 41.908 42.059 -0.218 0.000 0.894 447 L HN -0.237 7.834 8.230 -0.264 0.001 0.432 448 M N -1.427 117.708 119.600 -0.775 0.000 2.213 448 M HA -0.428 nan 4.480 nan 0.000 0.263 448 M C 1.579 177.794 176.300 -0.142 0.000 1.062 448 M CA 3.674 58.380 55.300 -0.988 0.000 1.105 448 M CB 0.317 32.478 32.600 -0.732 0.000 1.385 448 M HN -0.040 7.672 8.290 -0.667 0.178 0.417 449 F N -5.986 113.846 119.950 -0.198 0.000 2.811 449 F HA 0.004 nan 4.527 nan 0.000 0.301 449 F C 0.385 176.179 175.800 -0.010 0.000 1.151 449 F CA -1.518 56.443 58.000 -0.065 0.000 1.412 449 F CB -0.822 38.145 39.000 -0.055 0.000 1.113 449 F HN -0.557 7.581 8.300 -0.237 0.020 0.579 450 D N 0.003 120.508 120.400 0.175 0.000 2.414 450 D HA -0.090 nan 4.640 nan 0.000 0.242 450 D C 1.767 178.170 176.300 0.173 0.000 1.129 450 D CA 0.504 54.596 54.000 0.154 0.000 0.885 450 D CB 1.623 42.516 40.800 0.155 0.000 1.198 450 D HN -0.733 7.522 8.370 0.088 0.168 0.437 451 R N 5.330 125.902 120.500 0.119 0.000 2.303 451 R HA -0.162 nan 4.340 nan 0.000 0.225 451 R C -0.223 176.143 176.300 0.110 0.000 1.114 451 R CA 2.102 58.261 56.100 0.099 0.000 1.007 451 R CB -1.119 29.218 30.300 0.062 0.000 0.861 451 R HN 0.525 8.853 8.270 0.097 0.000 0.471 452 S N -2.044 113.737 115.700 0.133 0.000 2.593 452 S HA 0.111 nan 4.470 nan 0.000 0.236 452 S C 0.035 174.714 174.600 0.132 0.000 0.991 452 S CA -0.852 57.411 58.200 0.106 0.000 0.963 452 S CB 0.904 64.144 63.200 0.067 0.000 0.865 452 S HN -0.424 8.236 8.310 0.151 -0.259 0.488 453 F N 4.180 124.170 119.950 0.067 0.000 2.113 453 F HA -0.224 nan 4.527 nan 0.000 0.297 453 F C -0.236 175.617 175.800 0.088 0.000 1.103 453 F CA 3.734 61.787 58.000 0.088 0.000 1.248 453 F CB 0.926 39.999 39.000 0.121 0.000 0.999 453 F HN -0.572 7.939 8.300 0.352 0.000 0.475 454 V N -1.799 118.200 119.914 0.143 0.000 2.540 454 V HA -0.356 nan 4.120 nan 0.000 0.297 454 V C 0.696 176.789 176.094 -0.002 0.000 1.024 454 V CA 2.238 64.576 62.300 0.063 0.000 1.105 454 V CB -1.646 30.240 31.823 0.104 0.000 0.938 454 V HN -0.252 8.092 8.190 0.257 0.000 0.482 455 G N 6.964 115.747 108.800 -0.029 0.000 2.307 455 G HA2 -0.336 nan 3.960 nan 0.000 0.210 455 G HA3 -0.336 nan 3.960 nan 0.000 0.210 455 G C -1.187 173.660 174.900 -0.089 0.000 1.005 455 G CA -0.332 44.748 45.100 -0.033 0.000 0.634 455 G HN 0.404 8.577 8.290 -0.018 0.107 0.496 456 K N 2.067 122.349 120.400 -0.197 0.000 2.489 456 K HA -0.183 nan 4.320 nan 0.000 0.278 456 K C -1.218 175.204 176.600 -0.297 0.000 1.000 456 K CA 0.796 56.881 56.287 -0.337 0.000 1.012 456 K CB 0.786 32.925 32.500 -0.602 0.000 0.903 456 K HN -0.120 7.803 8.250 -0.219 0.195 0.485 457 Q N 3.331 122.913 119.800 -0.363 0.000 2.306 457 Q HA 0.679 nan 4.340 nan 0.000 0.265 457 Q C -0.642 175.103 176.000 -0.424 0.000 1.022 457 Q CA -0.996 54.676 55.803 -0.218 0.000 0.853 457 Q CB 2.895 31.575 28.738 -0.097 0.000 1.327 457 Q HN 0.161 8.204 8.270 -0.379 0.000 0.449 458 F N 1.225 121.212 119.950 0.062 0.000 2.578 458 F HA 0.410 nan 4.527 nan 0.000 0.311 458 F C -1.675 174.170 175.800 0.074 0.000 1.094 458 F CA -1.040 56.998 58.000 0.065 0.000 0.923 458 F CB 4.457 43.503 39.000 0.078 0.000 1.230 458 F HN 0.391 8.848 8.300 0.262 0.000 0.450 459 S N 1.430 117.281 115.700 0.252 0.000 2.607 459 S HA 0.793 nan 4.470 nan 0.000 0.273 459 S C -1.582 173.095 174.600 0.127 0.000 1.148 459 S CA -1.158 57.135 58.200 0.156 0.000 0.833 459 S CB 2.788 66.022 63.200 0.058 0.000 1.130 459 S HN 0.117 8.572 8.310 0.243 0.000 0.470 460 A N 0.360 123.234 122.820 0.091 0.000 2.474 460 A HA 0.206 nan 4.320 nan 0.000 0.249 460 A C -1.490 176.110 177.584 0.026 0.000 0.891 460 A CA 0.998 53.068 52.037 0.055 0.000 1.135 460 A CB 0.699 19.724 19.000 0.042 0.000 1.191 460 A HN 0.717 8.918 8.150 0.085 0.000 0.471 461 N N -0.734 117.976 118.700 0.017 0.000 3.341 461 N HA -0.097 nan 4.740 nan 0.000 0.350 461 N C -0.720 174.780 175.510 -0.017 0.000 0.956 461 N CA 0.246 53.294 53.050 -0.003 0.000 1.258 461 N CB -0.596 37.885 38.487 -0.012 0.000 3.092 461 N HN -0.309 8.084 8.380 0.022 0.000 1.417 462 D N 0.625 121.005 120.400 -0.033 0.000 2.110 462 D HA -0.045 nan 4.640 nan 0.000 0.202 462 D C -0.042 176.205 176.300 -0.088 0.000 0.975 462 D CA 1.418 55.387 54.000 -0.052 0.000 0.839 462 D CB 0.438 41.207 40.800 -0.051 0.000 0.996 462 D HN 0.090 8.441 8.370 -0.032 0.000 0.464 463 K N -0.310 120.008 120.400 -0.137 0.000 2.295 463 K HA -0.024 nan 4.320 nan 0.000 0.270 463 K C -1.336 175.058 176.600 -0.343 0.000 1.011 463 K CA -0.285 55.834 56.287 -0.280 0.000 0.953 463 K CB 0.865 33.123 32.500 -0.404 0.000 0.956 463 K HN -0.234 7.951 8.250 -0.108 0.000 0.477 464 V N 2.517 122.210 119.914 -0.368 0.000 2.547 464 V HA 0.353 nan 4.120 nan 0.000 0.299 464 V C -0.418 175.425 176.094 -0.418 0.000 1.040 464 V CA -1.118 61.034 62.300 -0.247 0.000 0.913 464 V CB 1.295 33.049 31.823 -0.116 0.000 0.992 464 V HN -0.079 7.913 8.190 -0.330 0.000 0.449 465 Y N 4.784 125.052 120.300 -0.053 0.000 2.328 465 Y HA 0.217 nan 4.550 nan 0.000 0.336 465 Y C -1.023 174.969 175.900 0.154 0.000 0.960 465 Y CA -1.653 56.370 58.100 -0.128 0.000 1.134 465 Y CB 2.896 40.918 38.460 -0.731 0.000 1.166 465 Y HN 1.067 9.321 8.280 0.137 0.108 0.464 466 T N 5.222 120.012 114.554 0.394 0.000 2.770 466 T HA 0.392 nan 4.350 nan 0.000 0.283 466 T C -1.321 173.661 174.700 0.471 0.000 0.988 466 T CA -0.594 61.709 62.100 0.338 0.000 0.957 466 T CB 0.668 69.631 68.868 0.159 0.000 0.930 466 T HN 0.462 8.911 8.240 0.349 0.000 0.443 467 V N 7.760 127.895 119.914 0.368 0.000 2.485 467 V HA -0.123 nan 4.120 nan 0.000 0.287 467 V C -0.230 175.911 176.094 0.078 0.000 1.022 467 V CA 1.122 63.508 62.300 0.144 0.000 1.067 467 V CB -1.053 30.756 31.823 -0.023 0.000 0.967 467 V HN 0.793 9.159 8.190 0.292 0.000 0.479 468 E N 10.045 130.276 120.200 0.052 0.000 2.244 468 E HA 0.097 nan 4.350 nan 0.000 0.196 468 E C -0.398 176.233 176.600 0.052 0.000 0.939 468 E CA 0.869 57.304 56.400 0.058 0.000 0.884 468 E CB 2.075 31.818 29.700 0.071 0.000 0.850 468 E HN 0.625 8.988 8.360 0.005 0.000 0.481 469 K N -2.356 118.068 120.400 0.039 0.000 2.542 469 K HA 0.232 nan 4.320 nan 0.000 0.259 469 K C -2.831 173.831 176.600 0.103 0.000 0.932 469 K CA -0.412 55.920 56.287 0.075 0.000 0.820 469 K CB 4.136 36.673 32.500 0.062 0.000 1.345 469 K HN -0.455 7.788 8.250 -0.012 0.000 0.432 470 A N 4.895 127.827 122.820 0.187 0.000 2.402 470 A HA 0.648 nan 4.320 nan 0.000 0.291 470 A C -2.094 175.663 177.584 0.290 0.000 1.051 470 A CA -0.482 51.697 52.037 0.237 0.000 0.716 470 A CB 1.805 21.051 19.000 0.411 0.000 1.223 470 A HN 0.103 8.367 8.150 0.190 0.000 0.425 471 D N 0.741 121.310 120.400 0.283 0.000 2.768 471 D HA 0.093 nan 4.640 nan 0.000 0.327 471 D C -2.416 174.096 176.300 0.354 0.000 1.302 471 D CA -1.261 52.990 54.000 0.418 0.000 0.897 471 D CB 2.485 43.440 40.800 0.258 0.000 1.420 471 D HN 0.404 8.898 8.370 0.207 0.000 0.494 472 N N -0.975 117.967 118.700 0.403 0.000 2.564 472 N HA 0.206 nan 4.740 nan 0.000 0.248 472 N C -0.142 175.526 175.510 0.263 0.000 0.986 472 N CA -1.159 52.060 53.050 0.282 0.000 0.921 472 N CB 1.073 39.727 38.487 0.279 0.000 1.136 472 N HN -0.143 8.514 8.380 0.462 0.000 0.509 473 F N 7.721 127.728 119.950 0.094 0.000 2.623 473 F HA -0.272 nan 4.527 nan 0.000 0.386 473 F C -2.161 173.672 175.800 0.054 0.000 1.068 473 F CA 1.232 59.271 58.000 0.065 0.000 1.265 473 F CB 1.114 40.129 39.000 0.026 0.000 1.026 473 F HN 0.718 9.242 8.300 0.374 0.000 0.568 474 E N 8.126 127.981 120.200 -0.575 0.000 2.293 474 E HA 0.404 nan 4.350 nan 0.000 0.270 474 E C -2.117 174.038 176.600 -0.741 0.000 0.879 474 E CA -1.922 54.170 56.400 -0.513 0.000 0.756 474 E CB 3.907 33.487 29.700 -0.200 0.000 1.208 474 E HN 0.092 8.143 8.360 -0.516 0.000 0.428 475 Y N 6.639 126.530 120.300 -0.682 0.000 2.376 475 Y HA 0.313 nan 4.550 nan 0.000 0.340 475 Y C -2.328 173.405 175.900 -0.278 0.000 0.965 475 Y CA -1.303 56.516 58.100 -0.469 0.000 1.078 475 Y CB 3.760 41.934 38.460 -0.476 0.000 1.193 475 Y HN 0.899 8.857 8.280 -0.367 0.102 0.452 476 H N 5.935 124.649 119.070 -0.594 0.000 2.673 476 H HA 0.217 nan 4.556 nan 0.000 0.293 476 H C -1.148 173.779 175.328 -0.667 0.000 1.065 476 H CA -1.769 54.020 56.048 -0.431 0.000 1.236 476 H CB 0.272 29.865 29.762 -0.281 0.000 1.389 476 H HN 0.244 8.232 8.280 -0.488 0.000 0.481 477 D N 5.379 125.561 120.400 -0.362 0.000 2.412 477 D HA 0.033 nan 4.640 nan 0.000 0.257 477 D C -0.087 176.147 176.300 -0.110 0.000 1.217 477 D CA -1.066 52.813 54.000 -0.202 0.000 0.897 477 D CB 1.570 42.473 40.800 0.172 0.000 1.132 477 D HN 0.110 8.387 8.370 -0.154 0.000 0.493 478 P HA -0.109 nan 4.420 nan 0.000 0.226 478 P C -0.508 176.771 177.300 -0.034 0.000 1.153 478 P CA 1.380 64.438 63.100 -0.069 0.000 0.777 478 P CB 0.309 31.966 31.700 -0.070 0.000 0.794 479 V N 0.224 120.128 119.914 -0.017 0.000 2.502 479 V HA -0.093 nan 4.120 nan 0.000 0.234 479 V C 1.675 177.767 176.094 -0.003 0.000 1.072 479 V CA 2.310 64.604 62.300 -0.010 0.000 1.094 479 V CB 0.293 32.110 31.823 -0.011 0.000 0.761 479 V HN -0.034 8.302 8.190 -0.004 -0.149 0.489 480 D N -2.295 118.108 120.400 0.004 0.000 2.340 480 D HA -0.012 nan 4.640 nan 0.000 0.220 480 D C 1.872 178.176 176.300 0.006 0.000 1.039 480 D CA -0.352 53.649 54.000 0.001 0.000 0.866 480 D CB 0.030 40.825 40.800 -0.007 0.000 0.913 480 D HN -0.328 8.290 8.370 0.014 -0.240 0.523 481 G N -0.105 108.698 108.800 0.005 0.000 2.347 481 G HA2 -0.459 nan 3.960 nan 0.000 0.247 481 G HA3 -0.459 nan 3.960 nan 0.000 0.247 481 G C -0.028 174.877 174.900 0.007 0.000 1.037 481 G CA 0.436 45.538 45.100 0.004 0.000 0.622 481 G HN -0.268 7.940 8.290 0.002 0.082 0.521 482 S N 1.921 117.633 115.700 0.020 0.000 2.542 482 S HA -0.214 nan 4.470 nan 0.000 0.287 482 S C -0.814 173.777 174.600 -0.014 0.000 1.315 482 S CA 1.127 59.342 58.200 0.025 0.000 1.037 482 S CB 1.171 64.409 63.200 0.063 0.000 0.822 482 S HN -0.610 7.765 8.310 0.022 -0.052 0.513 483 V N 2.416 122.288 119.914 -0.069 0.000 2.407 483 V HA 0.248 nan 4.120 nan 0.000 0.291 483 V C -0.345 175.659 176.094 -0.150 0.000 1.018 483 V CA -0.714 61.435 62.300 -0.252 0.000 0.842 483 V CB 1.157 32.770 31.823 -0.350 0.000 0.996 483 V HN -0.009 8.159 8.190 -0.036 0.000 0.426 484 S N 8.638 124.257 115.700 -0.135 0.000 2.422 484 S HA 0.389 nan 4.470 nan 0.000 0.308 484 S C -1.303 173.222 174.600 -0.125 0.000 1.097 484 S CA -0.498 57.675 58.200 -0.045 0.000 1.099 484 S CB 0.811 64.043 63.200 0.053 0.000 0.976 484 S HN 0.920 9.018 8.310 -0.182 0.103 0.471 485 K N 4.423 124.779 120.400 -0.073 0.000 2.313 485 K HA 0.166 nan 4.320 nan 0.000 0.235 485 K C -0.888 175.714 176.600 0.004 0.000 1.035 485 K CA -1.400 54.850 56.287 -0.062 0.000 0.868 485 K CB 1.629 34.103 32.500 -0.043 0.000 1.232 485 K HN 0.304 8.533 8.250 -0.036 0.000 0.459 486 N N -1.000 117.723 118.700 0.037 0.000 2.740 486 N HA -0.383 nan 4.740 nan 0.000 0.248 486 N C 0.352 175.920 175.510 0.096 0.000 1.062 486 N CA 1.306 54.400 53.050 0.074 0.000 0.704 486 N CB -1.256 37.265 38.487 0.057 0.000 0.968 486 N HN 0.770 9.170 8.380 0.032 0.000 0.547 487 Q N -5.195 114.688 119.800 0.138 0.000 2.425 487 Q HA 0.083 nan 4.340 nan 0.000 0.204 487 Q C -0.237 175.876 176.000 0.188 0.000 0.933 487 Q CA 0.245 56.158 55.803 0.185 0.000 0.939 487 Q CB 1.029 29.954 28.738 0.311 0.000 1.044 487 Q HN -0.095 8.255 8.270 0.133 0.000 0.513 488 G N -3.136 105.777 108.800 0.188 0.000 2.301 488 G HA2 -0.104 nan 3.960 nan 0.000 0.290 488 G HA3 -0.104 nan 3.960 nan 0.000 0.290 488 G C -3.276 171.725 174.900 0.169 0.000 1.669 488 G CA 0.022 45.218 45.100 0.159 0.000 0.945 488 G HN -0.541 8.084 8.290 0.196 -0.218 0.710 489 L N 1.694 123.013 121.223 0.159 0.000 2.292 489 L HA 0.608 nan 4.340 nan 0.000 0.284 489 L C -0.809 176.159 176.870 0.164 0.000 1.065 489 L CA -0.446 54.477 54.840 0.139 0.000 0.806 489 L CB 0.828 42.931 42.059 0.073 0.000 1.175 489 L HN 0.276 8.618 8.230 0.187 0.000 0.431 490 R N 2.149 122.727 120.500 0.130 0.000 2.513 490 R HA 0.691 nan 4.340 nan 0.000 0.301 490 R C -1.350 174.985 176.300 0.059 0.000 0.968 490 R CA -1.130 55.020 56.100 0.083 0.000 0.872 490 R CB 2.221 32.553 30.300 0.053 0.000 1.177 490 R HN 0.722 9.075 8.270 0.139 0.000 0.444 491 L N 4.280 125.494 121.223 -0.014 0.000 2.294 491 L HA 0.605 nan 4.340 nan 0.000 0.283 491 L C -1.481 175.110 176.870 -0.464 0.000 1.015 491 L CA -0.508 54.226 54.840 -0.178 0.000 0.831 491 L CB 1.004 42.942 42.059 -0.202 0.000 1.217 491 L HN 0.415 8.645 8.230 0.001 0.000 0.420 492 I N 3.797 124.129 120.570 -0.397 0.000 2.355 492 I HA 0.381 nan 4.170 nan 0.000 0.288 492 I C -1.239 174.669 176.117 -0.348 0.000 0.999 492 I CA -0.900 60.234 61.300 -0.276 0.000 1.163 492 I CB 1.221 39.184 38.000 -0.062 0.000 1.316 492 I HN 0.833 8.897 8.210 -0.243 0.000 0.454 493 F N 5.709 125.739 119.950 0.132 0.000 2.397 493 F HA 0.366 nan 4.527 nan 0.000 0.331 493 F C 0.530 176.413 175.800 0.137 0.000 1.090 493 F CA -1.221 56.879 58.000 0.167 0.000 1.065 493 F CB 0.781 39.939 39.000 0.262 0.000 1.184 493 F HN 0.436 8.770 8.300 0.057 0.000 0.499 494 A N 3.349 126.348 122.820 0.298 0.000 2.084 494 A HA -0.347 nan 4.320 nan 0.000 0.221 494 A C -0.013 177.672 177.584 0.168 0.000 1.161 494 A CA 2.984 55.130 52.037 0.181 0.000 0.653 494 A CB -0.667 18.419 19.000 0.144 0.000 0.802 494 A HN 0.612 8.965 8.150 0.339 0.000 0.457 495 D N -6.457 114.077 120.400 0.223 0.000 2.355 495 D HA -0.094 nan 4.640 nan 0.000 0.218 495 D C 1.130 177.541 176.300 0.186 0.000 1.004 495 D CA -0.387 53.727 54.000 0.190 0.000 0.880 495 D CB -0.029 40.888 40.800 0.195 0.000 0.911 495 D HN -0.306 8.220 8.370 0.307 0.029 0.528 496 G N -0.109 108.797 108.800 0.177 0.000 2.201 496 G HA2 -0.296 nan 3.960 nan 0.000 0.212 496 G HA3 -0.296 nan 3.960 nan 0.000 0.212 496 G C -0.858 174.176 174.900 0.223 0.000 0.994 496 G CA -0.331 44.824 45.100 0.092 0.000 0.644 496 G HN -0.136 8.207 8.290 0.208 0.072 0.508 497 S N 2.010 117.924 115.700 0.357 0.000 2.617 497 S HA 0.390 nan 4.470 nan 0.000 0.269 497 S C -1.243 173.596 174.600 0.398 0.000 1.292 497 S CA 0.621 59.041 58.200 0.367 0.000 1.010 497 S CB 1.205 64.618 63.200 0.354 0.000 0.944 497 S HN -0.513 8.372 8.310 0.401 -0.335 0.536 498 R N -1.084 119.586 120.500 0.284 0.000 2.680 498 R HA 0.790 nan 4.340 nan 0.000 0.269 498 R C -2.038 174.332 176.300 0.117 0.000 1.026 498 R CA -0.403 55.809 56.100 0.187 0.000 0.889 498 R CB 4.705 35.054 30.300 0.082 0.000 1.241 498 R HN 0.779 9.066 8.270 0.210 0.110 0.463 499 I N 1.203 121.809 120.570 0.061 0.000 2.465 499 I HA 0.755 nan 4.170 nan 0.000 0.291 499 I C -1.815 174.248 176.117 -0.090 0.000 1.014 499 I CA -1.080 60.180 61.300 -0.068 0.000 1.093 499 I CB 3.672 41.642 38.000 -0.051 0.000 1.267 499 I HN 0.383 8.606 8.210 0.020 0.000 0.431 500 I N 5.304 125.787 120.570 -0.146 0.000 2.582 500 I HA 0.616 nan 4.170 nan 0.000 0.292 500 I C -1.778 174.314 176.117 -0.041 0.000 1.066 500 I CA -1.157 60.142 61.300 -0.002 0.000 1.053 500 I CB 3.722 41.743 38.000 0.036 0.000 1.241 500 I HN 0.713 8.799 8.210 -0.207 0.000 0.421 501 F N 5.187 125.206 119.950 0.115 0.000 2.493 501 F HA 0.702 nan 4.527 nan 0.000 0.329 501 F C -1.502 174.371 175.800 0.122 0.000 1.126 501 F CA -1.288 56.769 58.000 0.095 0.000 0.937 501 F CB 3.493 42.500 39.000 0.012 0.000 1.146 501 F HN 0.893 9.266 8.300 0.300 0.107 0.442 502 R N 2.020 122.709 120.500 0.315 0.000 2.628 502 R HA 0.477 nan 4.340 nan 0.000 0.288 502 R C -2.217 174.191 176.300 0.180 0.000 0.980 502 R CA -1.366 54.879 56.100 0.242 0.000 0.891 502 R CB 4.189 34.657 30.300 0.281 0.000 1.188 502 R HN 0.549 8.991 8.270 0.286 0.000 0.450 503 L N 4.174 125.475 121.223 0.130 0.000 2.321 503 L HA 0.509 nan 4.340 nan 0.000 0.272 503 L C -0.450 176.476 176.870 0.094 0.000 1.050 503 L CA -1.916 52.982 54.840 0.097 0.000 0.893 503 L CB 0.508 42.603 42.059 0.060 0.000 1.272 503 L HN 0.436 8.739 8.230 0.121 0.000 0.435 504 S N 8.036 123.798 115.700 0.104 0.000 2.329 504 S HA -0.079 nan 4.470 nan 0.000 0.215 504 S C 1.093 175.739 174.600 0.076 0.000 1.031 504 S CA 2.428 60.687 58.200 0.098 0.000 0.985 504 S CB -0.016 63.248 63.200 0.106 0.000 0.917 504 S HN 0.082 8.458 8.310 0.111 0.000 0.441 505 G N 0.714 109.556 108.800 0.069 0.000 2.428 505 G HA2 0.066 nan 3.960 nan 0.000 0.293 505 G HA3 0.066 nan 3.960 nan 0.000 0.293 505 G C 0.025 174.954 174.900 0.049 0.000 1.059 505 G CA -0.032 45.101 45.100 0.055 0.000 1.194 505 G HN -0.491 7.844 8.290 0.076 0.000 0.435 506 T N 4.116 118.696 114.554 0.044 0.000 3.044 506 T HA 0.012 nan 4.350 nan 0.000 0.255 506 T C 0.075 174.791 174.700 0.027 0.000 1.073 506 T CA 0.688 62.809 62.100 0.036 0.000 1.125 506 T CB 0.473 69.363 68.868 0.036 0.000 0.908 506 T HN -0.051 8.204 8.240 0.046 0.013 0.480 507 G N 1.059 109.875 108.800 0.026 0.000 2.455 507 G HA2 0.158 nan 3.960 nan 0.000 0.298 507 G HA3 0.158 nan 3.960 nan 0.000 0.298 507 G C -2.271 172.641 174.900 0.019 0.000 1.349 507 G CA 0.390 45.502 45.100 0.021 0.000 1.220 507 G HN -0.488 7.820 8.290 0.030 0.000 0.598 508 S N 2.534 118.245 115.700 0.018 0.000 2.683 508 S HA 0.108 nan 4.470 nan 0.000 0.269 508 S C -0.291 174.318 174.600 0.014 0.000 1.165 508 S CA -0.589 57.620 58.200 0.015 0.000 0.840 508 S CB 0.563 63.772 63.200 0.016 0.000 1.169 508 S HN -0.102 8.218 8.310 0.018 0.000 0.490 509 A N -0.357 122.471 122.820 0.012 0.000 1.948 509 A HA -0.121 nan 4.320 nan 0.000 0.220 509 A C -0.311 177.280 177.584 0.013 0.000 1.177 509 A CA 1.605 53.648 52.037 0.011 0.000 0.636 509 A CB 0.010 19.016 19.000 0.009 0.000 0.815 509 A HN 0.249 8.406 8.150 0.011 0.000 0.449 510 G N -5.029 103.781 108.800 0.016 0.000 2.377 510 G HA2 0.419 nan 3.960 nan 0.000 0.299 510 G HA3 0.419 nan 3.960 nan 0.000 0.299 510 G C -2.376 172.540 174.900 0.027 0.000 1.150 510 G CA -1.414 43.700 45.100 0.022 0.000 0.847 510 G HN -0.720 7.559 8.290 0.016 0.020 0.501 511 A N 2.129 124.969 122.820 0.033 0.000 2.454 511 A HA 0.670 nan 4.320 nan 0.000 0.302 511 A C -2.038 175.580 177.584 0.056 0.000 1.079 511 A CA -1.379 50.681 52.037 0.039 0.000 0.731 511 A CB 3.162 22.181 19.000 0.031 0.000 1.299 511 A HN 0.216 8.385 8.150 0.033 0.000 0.413 512 T N 2.534 117.128 114.554 0.066 0.000 2.786 512 T HA 0.622 nan 4.350 nan 0.000 0.283 512 T C -1.493 173.270 174.700 0.105 0.000 0.992 512 T CA -0.295 61.856 62.100 0.086 0.000 0.954 512 T CB 0.586 69.500 68.868 0.077 0.000 0.934 512 T HN 0.195 8.408 8.240 0.061 0.064 0.440 513 I N 6.383 127.044 120.570 0.151 0.000 2.354 513 I HA 0.469 nan 4.170 nan 0.000 0.292 513 I C -1.483 174.752 176.117 0.197 0.000 0.989 513 I CA -0.843 60.561 61.300 0.173 0.000 1.188 513 I CB 1.395 39.486 38.000 0.151 0.000 1.342 513 I HN 0.497 8.820 8.210 0.188 0.000 0.457 514 R N 6.258 126.817 120.500 0.098 0.000 2.445 514 R HA 0.869 nan 4.340 nan 0.000 0.308 514 R C -2.128 174.044 176.300 -0.214 0.000 0.961 514 R CA -1.258 54.778 56.100 -0.107 0.000 0.862 514 R CB 2.263 32.455 30.300 -0.181 0.000 1.144 514 R HN 0.698 9.045 8.270 0.127 0.000 0.447 515 L N 4.278 125.316 121.223 -0.308 0.000 2.362 515 L HA 0.730 nan 4.340 nan 0.000 0.275 515 L C -2.609 173.924 176.870 -0.563 0.000 0.998 515 L CA -1.261 53.362 54.840 -0.362 0.000 0.820 515 L CB 3.648 45.594 42.059 -0.188 0.000 1.270 515 L HN 0.745 8.826 8.230 -0.249 0.000 0.415 516 Y N 4.749 124.857 120.300 -0.321 0.000 2.341 516 Y HA 0.625 nan 4.550 nan 0.000 0.338 516 Y C -0.904 174.718 175.900 -0.463 0.000 0.965 516 Y CA -1.940 55.921 58.100 -0.398 0.000 1.108 516 Y CB 2.527 40.867 38.460 -0.200 0.000 1.180 516 Y HN 0.593 8.775 8.280 -0.163 0.000 0.458 517 I N 3.078 123.364 120.570 -0.473 0.000 2.378 517 I HA 0.475 nan 4.170 nan 0.000 0.291 517 I C -1.913 174.023 176.117 -0.301 0.000 0.992 517 I CA -1.621 59.459 61.300 -0.366 0.000 1.154 517 I CB 1.276 39.031 38.000 -0.409 0.000 1.315 517 I HN 0.708 8.512 8.210 -0.677 0.000 0.448 518 D N 8.329 128.708 120.400 -0.036 0.000 2.469 518 D HA 0.438 nan 4.640 nan 0.000 0.251 518 D C -2.042 174.363 176.300 0.174 0.000 1.173 518 D CA -0.975 53.137 54.000 0.186 0.000 0.882 518 D CB 1.943 42.926 40.800 0.305 0.000 1.129 518 D HN 0.336 8.685 8.370 -0.035 0.000 0.549 519 S N 6.805 122.627 115.700 0.202 0.000 2.532 519 S HA 0.246 nan 4.470 nan 0.000 0.318 519 S C -1.506 173.289 174.600 0.326 0.000 1.083 519 S CA -1.158 57.177 58.200 0.225 0.000 1.131 519 S CB 0.870 64.144 63.200 0.124 0.000 0.973 519 S HN 0.199 8.647 8.310 0.230 0.000 0.468 520 Y N 8.980 129.406 120.300 0.209 0.000 2.436 520 Y HA -0.008 nan 4.550 nan 0.000 0.336 520 Y C -2.180 173.829 175.900 0.182 0.000 1.049 520 Y CA 0.459 58.669 58.100 0.183 0.000 1.294 520 Y CB 0.652 39.204 38.460 0.152 0.000 1.179 520 Y HN -0.139 8.401 8.280 0.432 0.000 0.520 521 E N 8.583 128.520 120.200 -0.439 0.000 2.185 521 E HA 0.345 nan 4.350 nan 0.000 0.261 521 E C -1.567 174.684 176.600 -0.582 0.000 0.879 521 E CA -1.861 54.349 56.400 -0.316 0.000 0.756 521 E CB 2.181 31.932 29.700 0.085 0.000 1.152 521 E HN 0.621 8.706 8.360 -0.459 0.000 0.416 522 K N 6.005 126.132 120.400 -0.456 0.000 2.334 522 K HA 0.028 nan 4.320 nan 0.000 0.195 522 K C -0.681 175.854 176.600 -0.109 0.000 1.045 522 K CA -0.381 55.747 56.287 -0.266 0.000 1.004 522 K CB 0.522 32.993 32.500 -0.050 0.000 0.837 522 K HN 0.377 8.447 8.250 -0.301 0.000 0.510 523 D N 0.237 120.595 120.400 -0.070 0.000 2.412 523 D HA -0.124 nan 4.640 nan 0.000 0.257 523 D C 0.562 176.858 176.300 -0.006 0.000 1.217 523 D CA 0.222 54.206 54.000 -0.026 0.000 0.897 523 D CB 0.548 41.338 40.800 -0.016 0.000 1.132 523 D HN -0.324 7.998 8.370 -0.080 0.000 0.493 524 N N 6.246 124.951 118.700 0.008 0.000 2.609 524 N HA -0.232 nan 4.740 nan 0.000 0.190 524 N C -0.157 175.394 175.510 0.069 0.000 1.157 524 N CA 1.750 54.831 53.050 0.052 0.000 0.918 524 N CB 0.150 38.680 38.487 0.072 0.000 0.978 524 N HN 0.331 8.709 8.380 -0.004 0.000 0.448 525 A N -0.867 121.980 122.820 0.045 0.000 2.014 525 A HA 0.089 nan 4.320 nan 0.000 0.210 525 A C 0.739 178.350 177.584 0.046 0.000 1.188 525 A CA 1.524 53.586 52.037 0.043 0.000 0.731 525 A CB 0.693 19.708 19.000 0.025 0.000 0.858 525 A HN -0.106 8.283 8.150 0.030 -0.221 0.464 526 K N -1.496 118.931 120.400 0.045 0.000 2.284 526 K HA 0.061 nan 4.320 nan 0.000 0.198 526 K C 2.004 178.709 176.600 0.175 0.000 1.048 526 K CA 1.678 58.003 56.287 0.064 0.000 0.987 526 K CB 0.864 33.381 32.500 0.028 0.000 0.800 526 K HN -0.375 7.783 8.250 0.033 0.112 0.486 527 I N -4.208 116.433 120.570 0.118 0.000 2.623 527 I HA -0.455 nan 4.170 nan 0.000 0.261 527 I C 0.185 176.268 176.117 -0.058 0.000 1.204 527 I CA 3.128 64.418 61.300 -0.016 0.000 1.444 527 I CB -0.527 37.429 38.000 -0.073 0.000 1.094 527 I HN -0.344 7.907 8.210 0.069 0.000 0.451 528 N N -3.312 115.455 118.700 0.111 0.000 2.235 528 N HA 0.094 nan 4.740 nan 0.000 0.209 528 N C -0.006 175.608 175.510 0.173 0.000 1.122 528 N CA -0.083 53.049 53.050 0.138 0.000 0.845 528 N CB 0.438 39.014 38.487 0.148 0.000 1.004 528 N HN 0.000 8.390 8.380 0.129 0.067 0.499 529 Q N -0.241 119.692 119.800 0.221 0.000 2.222 529 Q HA 0.079 nan 4.340 nan 0.000 0.211 529 Q C -1.065 175.051 176.000 0.193 0.000 1.013 529 Q CA -0.411 55.479 55.803 0.145 0.000 0.993 529 Q CB 1.124 29.877 28.738 0.025 0.000 1.151 529 Q HN -0.695 7.714 8.270 0.326 0.057 0.544 530 D N -0.332 120.130 120.400 0.102 0.000 2.390 530 D HA 0.094 nan 4.640 nan 0.000 0.249 530 D C 0.082 176.428 176.300 0.077 0.000 1.144 530 D CA -2.632 51.436 54.000 0.114 0.000 0.880 530 D CB 1.134 41.968 40.800 0.057 0.000 1.182 530 D HN -0.074 8.329 8.370 0.054 0.000 0.451 531 P HA -0.253 nan 4.420 nan 0.000 0.216 531 P C 1.374 178.662 177.300 -0.020 0.000 1.150 531 P CA 2.086 65.287 63.100 0.168 0.000 0.837 531 P CB 0.374 32.302 31.700 0.380 0.000 0.786 532 Q N -2.078 117.730 119.800 0.013 0.000 2.084 532 Q HA -0.269 nan 4.340 nan 0.000 0.202 532 Q C 2.714 178.676 176.000 -0.062 0.000 0.978 532 Q CA 2.564 58.363 55.803 -0.008 0.000 0.844 532 Q CB -1.149 27.602 28.738 0.022 0.000 0.898 532 Q HN -0.322 8.238 8.270 0.055 -0.257 0.426 533 V N 1.162 121.029 119.914 -0.077 0.000 2.295 533 V HA -0.302 nan 4.120 nan 0.000 0.246 533 V C 2.961 178.943 176.094 -0.186 0.000 1.049 533 V CA 3.682 65.919 62.300 -0.105 0.000 1.024 533 V CB -0.692 31.079 31.823 -0.087 0.000 0.648 533 V HN 0.034 8.195 8.190 -0.048 0.000 0.447 534 M N -2.451 116.947 119.600 -0.336 0.000 2.296 534 M HA -0.242 nan 4.480 nan 0.000 0.265 534 M C 2.220 178.299 176.300 -0.367 0.000 1.064 534 M CA 1.787 56.787 55.300 -0.500 0.000 1.109 534 M CB -0.936 30.941 32.600 -1.205 0.000 1.396 534 M HN -0.546 7.534 8.290 -0.350 0.000 0.430 535 L N -3.372 117.687 121.223 -0.274 0.000 2.529 535 L HA -0.007 nan 4.340 nan 0.000 0.223 535 L C 1.041 177.807 176.870 -0.173 0.000 1.113 535 L CA 0.573 55.294 54.840 -0.198 0.000 0.861 535 L CB -0.563 41.399 42.059 -0.162 0.000 1.012 535 L HN 0.310 8.269 8.230 -0.251 0.120 0.461 536 A N 0.729 123.467 122.820 -0.135 0.000 1.917 536 A HA -0.248 nan 4.320 nan 0.000 0.219 536 A C -1.397 176.128 177.584 -0.098 0.000 1.182 536 A CA 4.964 56.942 52.037 -0.098 0.000 0.633 536 A CB -2.842 16.117 19.000 -0.067 0.000 0.819 536 A HN -0.142 7.780 8.150 -0.140 0.144 0.448 537 P HA -0.202 nan 4.420 nan 0.000 0.215 537 P C 0.957 178.174 177.300 -0.138 0.000 1.157 537 P CA 2.974 66.040 63.100 -0.058 0.000 0.863 537 P CB -0.391 31.319 31.700 0.017 0.000 0.787 538 L N -3.267 117.815 121.223 -0.235 0.000 2.217 538 L HA -0.191 nan 4.340 nan 0.000 0.211 538 L C 1.679 178.364 176.870 -0.308 0.000 1.107 538 L CA 2.408 57.006 54.840 -0.404 0.000 0.783 538 L CB -0.157 41.591 42.059 -0.519 0.000 0.919 538 L HN -0.416 7.700 8.230 -0.191 0.000 0.442 539 I N -0.724 119.689 120.570 -0.262 0.000 2.315 539 I HA -0.610 nan 4.170 nan 0.000 0.248 539 I C 1.703 177.729 176.117 -0.152 0.000 1.117 539 I CA 4.682 65.822 61.300 -0.268 0.000 1.404 539 I CB -0.593 37.234 38.000 -0.287 0.000 1.071 539 I HN 0.272 8.338 8.210 -0.239 0.000 0.419 540 S N 0.241 115.875 115.700 -0.109 0.000 2.356 540 S HA -0.290 nan 4.470 nan 0.000 0.223 540 S C 1.887 176.451 174.600 -0.059 0.000 1.032 540 S CA 3.830 61.998 58.200 -0.053 0.000 1.005 540 S CB -0.292 62.887 63.200 -0.036 0.000 0.867 540 S HN -0.530 7.708 8.310 -0.120 0.000 0.449 541 I N 1.191 121.690 120.570 -0.119 0.000 2.179 541 I HA -0.538 nan 4.170 nan 0.000 0.242 541 I C 1.137 177.164 176.117 -0.150 0.000 1.088 541 I CA 4.209 65.401 61.300 -0.180 0.000 1.357 541 I CB -0.256 37.546 38.000 -0.331 0.000 1.051 541 I HN -0.571 7.552 8.210 -0.145 0.000 0.409 542 A N -0.246 122.506 122.820 -0.113 0.000 1.902 542 A HA -0.292 nan 4.320 nan 0.000 0.217 542 A C 2.119 179.814 177.584 0.185 0.000 1.181 542 A CA 3.347 55.413 52.037 0.048 0.000 0.623 542 A CB -0.781 18.145 19.000 -0.124 0.000 0.818 542 A HN -0.036 8.008 8.150 -0.177 0.000 0.443 543 L N -2.922 118.346 121.223 0.076 0.000 2.072 543 L HA -0.443 nan 4.340 nan 0.000 0.205 543 L C 2.378 179.273 176.870 0.042 0.000 1.079 543 L CA 2.829 57.717 54.840 0.080 0.000 0.752 543 L CB -0.352 41.745 42.059 0.062 0.000 0.906 543 L HN -0.226 8.009 8.230 0.008 0.000 0.436 544 K N -0.519 119.900 120.400 0.030 0.000 2.001 544 K HA -0.283 nan 4.320 nan 0.000 0.208 544 K C 3.016 179.640 176.600 0.040 0.000 1.048 544 K CA 3.551 59.858 56.287 0.034 0.000 0.932 544 K CB 0.029 32.556 32.500 0.045 0.000 0.715 544 K HN -0.198 8.063 8.250 0.019 0.000 0.437 545 V N -5.599 114.339 119.914 0.039 0.000 2.626 545 V HA -0.150 nan 4.120 nan 0.000 0.252 545 V C 0.783 176.865 176.094 -0.020 0.000 1.067 545 V CA 2.684 65.025 62.300 0.068 0.000 1.081 545 V CB -0.752 31.132 31.823 0.102 0.000 0.686 545 V HN 0.044 8.235 8.190 0.002 0.000 0.468 546 S N -1.758 113.897 115.700 -0.075 0.000 2.528 546 S HA -0.063 nan 4.470 nan 0.000 0.219 546 S C 0.838 175.339 174.600 -0.165 0.000 0.985 546 S CA 0.872 58.923 58.200 -0.250 0.000 0.914 546 S CB 1.543 64.431 63.200 -0.520 0.000 0.776 546 S HN -0.556 7.753 8.310 0.011 0.007 0.526 547 Q N -1.561 118.192 119.800 -0.078 0.000 2.461 547 Q HA -0.277 nan 4.340 nan 0.000 0.273 547 Q C 0.269 176.215 176.000 -0.090 0.000 1.163 547 Q CA 0.659 56.423 55.803 -0.065 0.000 0.929 547 Q CB -2.373 26.327 28.738 -0.063 0.000 1.334 547 Q HN -0.207 7.924 8.270 -0.040 0.114 0.499 548 L N -0.128 121.033 121.223 -0.103 0.000 2.046 548 L HA -0.466 nan 4.340 nan 0.000 0.208 548 L C 0.646 177.444 176.870 -0.120 0.000 1.077 548 L CA 4.006 58.758 54.840 -0.148 0.000 0.747 548 L CB -0.211 41.739 42.059 -0.183 0.000 0.896 548 L HN -0.681 7.470 8.230 -0.081 0.029 0.432 549 Q N -0.869 118.892 119.800 -0.065 0.000 2.050 549 Q HA -0.438 nan 4.340 nan 0.000 0.202 549 Q C 2.061 178.042 176.000 -0.032 0.000 0.980 549 Q CA 3.729 59.513 55.803 -0.032 0.000 0.840 549 Q CB -0.536 28.202 28.738 0.000 0.000 0.898 549 Q HN 0.378 8.621 8.270 -0.046 0.000 0.424 550 E N -0.924 119.256 120.200 -0.033 0.000 2.085 550 E HA -0.316 nan 4.350 nan 0.000 0.194 550 E C 2.105 178.681 176.600 -0.040 0.000 0.994 550 E CA 2.936 59.318 56.400 -0.030 0.000 0.801 550 E CB -0.555 29.127 29.700 -0.028 0.000 0.743 550 E HN -0.003 8.336 8.360 -0.035 0.000 0.453 551 R N -4.837 115.627 120.500 -0.060 0.000 2.153 551 R HA 0.012 nan 4.340 nan 0.000 0.218 551 R C 1.808 178.072 176.300 -0.059 0.000 1.072 551 R CA 0.943 57.004 56.100 -0.066 0.000 0.990 551 R CB 0.306 30.551 30.300 -0.093 0.000 0.889 551 R HN 0.305 8.533 8.270 -0.070 0.000 0.452 552 T N -8.764 105.753 114.554 -0.062 0.000 2.958 552 T HA 0.288 nan 4.350 nan 0.000 0.256 552 T C 0.503 175.193 174.700 -0.017 0.000 0.983 552 T CA -0.365 61.706 62.100 -0.047 0.000 0.924 552 T CB 2.114 70.934 68.868 -0.080 0.000 1.136 552 T HN -0.293 7.807 8.240 -0.070 0.098 0.506 553 G N 3.670 112.461 108.800 -0.015 0.000 2.162 553 G HA2 -0.419 nan 3.960 nan 0.000 0.260 553 G HA3 -0.419 nan 3.960 nan 0.000 0.260 553 G C -0.300 174.613 174.900 0.022 0.000 0.976 553 G CA 0.482 45.584 45.100 0.002 0.000 0.655 553 G HN 0.256 8.440 8.290 -0.027 0.089 0.533 554 R N 0.594 121.115 120.500 0.035 0.000 2.308 554 R HA 0.249 nan 4.340 nan 0.000 0.305 554 R C 0.054 176.415 176.300 0.102 0.000 1.053 554 R CA -0.937 55.219 56.100 0.093 0.000 0.957 554 R CB 0.381 30.798 30.300 0.195 0.000 1.022 554 R HN -0.569 7.631 8.270 0.008 0.075 0.461 555 T N -1.028 113.581 114.554 0.091 0.000 3.044 555 T HA 0.102 nan 4.350 nan 0.000 0.250 555 T C 0.041 174.801 174.700 0.101 0.000 1.081 555 T CA 0.374 62.523 62.100 0.082 0.000 1.040 555 T CB 0.386 69.281 68.868 0.044 0.000 0.962 555 T HN 0.132 8.417 8.240 0.076 0.000 0.506 556 A N 1.491 124.374 122.820 0.105 0.000 2.594 556 A HA 0.477 nan 4.320 nan 0.000 0.295 556 A C -3.197 174.321 177.584 -0.110 0.000 1.071 556 A CA -1.538 50.506 52.037 0.013 0.000 0.685 556 A CB 0.496 19.457 19.000 -0.065 0.000 1.285 556 A HN -0.619 7.597 8.150 0.109 0.000 0.405 557 P HA 0.163 nan 4.420 nan 0.000 0.274 557 P C -1.136 175.831 177.300 -0.554 0.000 1.246 557 P CA -0.481 62.007 63.100 -1.020 0.000 0.795 557 P CB 0.799 31.695 31.700 -1.339 0.000 1.006 558 T N -0.226 114.058 114.554 -0.449 0.000 2.812 558 T HA -0.122 nan 4.350 nan 0.000 0.264 558 T C 0.059 174.614 174.700 -0.241 0.000 1.042 558 T CA 2.268 64.220 62.100 -0.246 0.000 1.140 558 T CB 0.459 69.237 68.868 -0.150 0.000 0.870 558 T HN 0.292 8.128 8.240 -0.532 0.085 0.445 559 V N 0.757 120.499 119.914 -0.286 0.000 2.709 559 V HA 0.377 nan 4.120 nan 0.000 0.308 559 V C -2.081 173.834 176.094 -0.298 0.000 1.062 559 V CA -1.139 61.026 62.300 -0.226 0.000 0.901 559 V CB 3.461 35.214 31.823 -0.118 0.000 1.003 559 V HN -0.592 7.384 8.190 -0.356 0.000 0.425 560 I N 5.976 126.392 120.570 -0.257 0.000 2.389 560 I HA 0.627 nan 4.170 nan 0.000 0.288 560 I C -0.647 175.427 176.117 -0.072 0.000 0.999 560 I CA -0.527 60.638 61.300 -0.226 0.000 1.129 560 I CB 1.940 39.791 38.000 -0.250 0.000 1.288 560 I HN 0.222 8.304 8.210 -0.213 0.000 0.444 561 T N 0.000 114.565 114.554 0.018 0.000 3.816 561 T HA 0.000 nan 4.350 nan 0.000 0.228 561 T CA 0.000 62.156 62.100 0.093 0.000 1.349 561 T CB 0.000 68.983 68.868 0.192 0.000 0.612 561 T HN 0.000 8.263 8.240 0.038 0.000 0.658