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 2xq3_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.194 177.300 -0.176 0.000 1.155 7 P CA 0.000 63.131 63.100 0.051 0.000 0.800 7 P CB 0.000 31.747 31.700 0.078 0.000 0.726 8 P HA 0.227 nan 4.420 nan 0.000 0.275 8 P C -2.386 174.437 177.300 -0.796 0.000 1.228 8 P CA -1.330 60.990 63.100 -1.301 0.000 0.786 8 P CB -0.160 30.981 31.700 -0.931 0.000 0.927 9 P HA 0.198 nan 4.420 nan 0.000 0.274 9 P C 0.189 177.319 177.300 -0.285 0.000 1.291 9 P CA -0.156 62.703 63.100 -0.402 0.000 0.815 9 P CB -0.091 31.445 31.700 -0.274 0.000 0.897 10 I N 2.408 122.859 120.570 -0.198 0.000 3.022 10 I HA 0.013 4.190 4.170 0.011 0.000 0.290 10 I C 1.177 177.232 176.117 -0.104 0.000 1.212 10 I CA 0.299 61.515 61.300 -0.139 0.000 1.377 10 I CB -0.411 37.530 38.000 -0.099 0.000 1.417 10 I HN 0.334 nan 8.210 nan 0.000 0.540 11 A N 5.614 128.373 122.820 -0.101 0.000 2.284 11 A HA 0.506 4.832 4.320 0.011 0.000 0.317 11 A C 0.490 178.043 177.584 -0.051 0.000 1.120 11 A CA -0.591 51.405 52.037 -0.068 0.000 0.900 11 A CB 0.791 19.749 19.000 -0.070 0.000 1.319 11 A HN 0.689 nan 8.150 nan 0.000 0.494 12 D N -0.885 119.493 120.400 -0.036 0.000 2.423 12 D HA 0.200 4.847 4.640 0.011 0.000 0.208 12 D C -0.102 176.181 176.300 -0.028 0.000 1.068 12 D CA 0.618 54.599 54.000 -0.030 0.000 0.860 12 D CB 0.724 41.510 40.800 -0.022 0.000 0.992 12 D HN 0.451 nan 8.370 nan 0.000 0.504 13 E N -0.255 119.929 120.200 -0.027 0.000 2.460 13 E HA 0.353 4.710 4.350 0.011 0.000 0.277 13 E C -2.640 173.944 176.600 -0.026 0.000 1.010 13 E CA -1.968 54.417 56.400 -0.025 0.000 0.838 13 E CB 0.709 30.398 29.700 -0.018 0.000 1.448 13 E HN -0.301 nan 8.360 nan 0.000 0.462 14 P HA -0.020 nan 4.420 nan 0.000 0.250 14 P C -0.214 177.080 177.300 -0.009 0.000 1.161 14 P CA 0.073 63.161 63.100 -0.020 0.000 0.863 14 P CB -0.283 31.407 31.700 -0.017 0.000 0.827 15 L N 4.218 125.434 121.223 -0.013 0.000 2.534 15 L HA 0.122 4.468 4.340 0.011 0.000 0.271 15 L C 0.137 177.031 176.870 0.040 0.000 1.178 15 L CA 0.956 55.805 54.840 0.015 0.000 0.907 15 L CB 0.002 42.059 42.059 -0.003 0.000 1.164 15 L HN 0.167 nan 8.230 nan 0.000 0.482 16 T N 5.098 119.692 114.554 0.066 0.000 2.817 16 T HA 0.439 4.796 4.350 0.011 0.000 0.293 16 T C -0.391 174.389 174.700 0.134 0.000 0.964 16 T CA -0.315 61.830 62.100 0.075 0.000 1.085 16 T CB 0.706 69.611 68.868 0.062 0.000 0.921 16 T HN 0.457 nan 8.240 nan 0.000 0.502 17 V N 6.182 126.166 119.914 0.117 0.000 2.370 17 V HA 0.355 4.482 4.120 0.011 0.000 0.283 17 V C 0.239 176.424 176.094 0.151 0.000 1.023 17 V CA -1.039 61.361 62.300 0.166 0.000 0.857 17 V CB 1.385 33.256 31.823 0.080 0.000 0.985 17 V HN 0.780 nan 8.190 nan 0.000 0.443 18 N N 3.491 122.305 118.700 0.191 0.000 2.426 18 N HA 0.369 5.116 4.740 0.011 0.000 0.257 18 N C 0.078 175.688 175.510 0.167 0.000 1.002 18 N CA -0.152 52.987 53.050 0.150 0.000 0.942 18 N CB 2.064 40.626 38.487 0.125 0.000 1.112 18 N HN 0.821 nan 8.380 nan 0.000 0.499 19 T N -0.952 113.698 114.554 0.161 0.000 2.952 19 T HA 0.851 5.207 4.350 0.011 0.000 0.286 19 T C 0.406 175.241 174.700 0.225 0.000 1.024 19 T CA -0.932 61.283 62.100 0.192 0.000 1.029 19 T CB 2.214 71.207 68.868 0.208 0.000 1.094 19 T HN 0.420 nan 8.240 nan 0.000 0.515 20 G N 0.199 109.126 108.800 0.212 0.000 2.702 20 G HA2 0.565 4.531 3.960 0.011 0.000 0.296 20 G HA3 0.565 4.531 3.960 0.011 0.000 0.296 20 G C -1.731 173.252 174.900 0.140 0.000 1.463 20 G CA -0.954 44.277 45.100 0.217 0.000 0.890 20 G HN 0.898 nan 8.290 nan 0.000 0.534 21 I N 1.048 121.687 120.570 0.116 0.000 2.478 21 I HA 0.268 4.445 4.170 0.011 0.000 0.287 21 I C -1.499 174.855 176.117 0.396 0.000 1.042 21 I CA -0.797 60.627 61.300 0.207 0.000 1.067 21 I CB 2.493 40.505 38.000 0.020 0.000 1.233 21 I HN 0.542 nan 8.210 nan 0.000 0.431 22 Y N 7.340 127.841 120.300 0.334 0.000 2.717 22 Y HA 0.476 5.033 4.550 0.011 0.000 0.329 22 Y C -0.109 175.891 175.900 0.168 0.000 1.017 22 Y CA -0.640 57.628 58.100 0.279 0.000 1.275 22 Y CB 0.622 39.261 38.460 0.299 0.000 1.109 22 Y HN 0.408 nan 8.280 nan 0.000 0.511 23 L N 7.101 128.331 121.223 0.013 0.000 2.628 23 L HA -0.093 4.253 4.340 0.011 0.000 0.274 23 L C 0.887 177.617 176.870 -0.233 0.000 1.209 23 L CA 0.774 55.547 54.840 -0.110 0.000 0.930 23 L CB 0.293 42.255 42.059 -0.162 0.000 1.183 23 L HN 0.748 nan 8.230 nan 0.000 0.492 24 I N 0.643 121.118 120.570 -0.158 0.000 3.039 24 I HA 0.114 4.291 4.170 0.011 0.000 0.270 24 I C 0.640 176.714 176.117 -0.072 0.000 1.150 24 I CA 0.622 61.846 61.300 -0.127 0.000 1.448 24 I CB 0.268 38.157 38.000 -0.184 0.000 1.197 24 I HN 0.559 nan 8.210 nan 0.000 0.450 25 E N 0.012 120.188 120.200 -0.041 0.000 2.292 25 E HA 0.423 4.780 4.350 0.011 0.000 0.272 25 E C -1.747 174.938 176.600 0.142 0.000 0.881 25 E CA -0.386 56.063 56.400 0.082 0.000 0.754 25 E CB 2.782 32.545 29.700 0.104 0.000 1.201 25 E HN -0.046 nan 8.360 nan 0.000 0.425 26 C N 3.159 122.584 119.300 0.207 0.000 2.498 26 C HA 0.852 5.319 4.460 0.011 0.000 0.316 26 C C -1.131 174.011 174.990 0.254 0.000 1.209 26 C CA -0.542 58.551 59.018 0.125 0.000 1.518 26 C CB -0.096 27.648 27.740 0.008 0.000 2.147 26 C HN 0.771 nan 8.230 nan 0.000 0.483 27 Y N -0.884 119.409 120.300 -0.011 0.000 2.818 27 Y HA 0.546 5.103 4.550 0.011 0.000 0.341 27 Y C 0.425 176.305 175.900 -0.035 0.000 1.283 27 Y CA -0.839 57.218 58.100 -0.073 0.000 1.075 27 Y CB 0.088 38.491 38.460 -0.095 0.000 1.370 27 Y HN 0.403 nan 8.280 nan 0.000 0.448 28 S N 0.757 116.526 115.700 0.114 0.000 3.348 28 S HA -0.236 4.241 4.470 0.011 0.000 0.366 28 S C -0.250 174.362 174.600 0.021 0.000 0.953 28 S CA 0.768 59.008 58.200 0.068 0.000 1.255 28 S CB -1.264 62.011 63.200 0.124 0.000 0.906 28 S HN 0.644 nan 8.310 nan 0.000 0.495 29 L N 1.893 123.124 121.223 0.014 0.000 2.500 29 L HA 0.110 4.457 4.340 0.011 0.000 0.272 29 L C 0.367 177.301 176.870 0.108 0.000 1.149 29 L CA 0.347 55.191 54.840 0.006 0.000 0.897 29 L CB 0.378 42.306 42.059 -0.218 0.000 1.178 29 L HN 0.176 nan 8.230 nan 0.000 0.473 30 D N 3.863 124.329 120.400 0.110 0.000 2.472 30 D HA 0.082 4.728 4.640 0.011 0.000 0.234 30 D C 0.380 176.791 176.300 0.186 0.000 1.088 30 D CA -0.331 53.749 54.000 0.134 0.000 0.882 30 D CB 1.158 42.010 40.800 0.087 0.000 1.037 30 D HN 0.642 nan 8.370 nan 0.000 0.520 31 D N 1.874 122.438 120.400 0.272 0.000 2.149 31 D HA -0.170 4.476 4.640 0.011 0.000 0.198 31 D C 1.920 178.394 176.300 0.290 0.000 0.990 31 D CA 0.987 55.240 54.000 0.422 0.000 0.839 31 D CB 0.520 41.626 40.800 0.509 0.000 0.948 31 D HN 0.244 nan 8.370 nan 0.000 0.460 32 K N 0.294 120.768 120.400 0.124 0.000 2.002 32 K HA -0.040 4.286 4.320 0.011 0.000 0.209 32 K C 2.024 178.670 176.600 0.077 0.000 1.048 32 K CA 1.246 57.557 56.287 0.040 0.000 0.930 32 K CB -0.279 32.225 32.500 0.007 0.000 0.714 32 K HN 0.141 nan 8.250 nan 0.000 0.438 33 A N 0.726 123.598 122.820 0.087 0.000 2.123 33 A HA -0.039 4.287 4.320 0.011 0.000 0.214 33 A C -0.074 177.570 177.584 0.100 0.000 1.152 33 A CA 0.396 52.478 52.037 0.074 0.000 0.728 33 A CB -0.060 18.970 19.000 0.051 0.000 0.814 33 A HN 0.450 nan 8.150 nan 0.000 0.464 34 E N 0.354 120.642 120.200 0.147 0.000 2.287 34 E HA -0.158 4.198 4.350 0.011 0.000 0.229 34 E C -0.071 176.593 176.600 0.106 0.000 1.194 34 E CA 0.680 57.170 56.400 0.150 0.000 0.704 34 E CB -2.571 27.225 29.700 0.159 0.000 1.216 34 E HN 0.812 nan 8.360 nan 0.000 0.381 35 T N -1.842 112.773 114.554 0.102 0.000 2.841 35 T HA 0.824 5.181 4.350 0.011 0.000 0.296 35 T C -0.587 174.203 174.700 0.149 0.000 1.166 35 T CA -0.905 61.249 62.100 0.089 0.000 1.007 35 T CB 2.207 71.080 68.868 0.007 0.000 1.253 35 T HN 0.395 nan 8.240 nan 0.000 0.511 36 F N -1.323 118.534 119.950 -0.155 0.000 2.668 36 F HA 0.843 5.377 4.527 0.011 0.000 0.309 36 F C -1.521 174.098 175.800 -0.301 0.000 1.117 36 F CA -1.389 56.468 58.000 -0.239 0.000 0.951 36 F CB 1.476 40.300 39.000 -0.293 0.000 1.323 36 F HN 0.669 nan 8.300 nan 0.000 0.451 37 K N 2.109 122.173 120.400 -0.560 0.000 2.206 37 K HA 0.721 5.048 4.320 0.011 0.000 0.264 37 K C -1.516 174.512 176.600 -0.953 0.000 0.967 37 K CA -1.064 54.724 56.287 -0.832 0.000 0.844 37 K CB 2.327 34.290 32.500 -0.895 0.000 1.099 37 K HN 0.638 nan 8.250 nan 0.000 0.441 38 V N 2.750 122.266 119.914 -0.663 0.000 2.735 38 V HA 0.458 4.584 4.120 0.011 0.000 0.310 38 V C -1.572 174.309 176.094 -0.355 0.000 1.061 38 V CA -0.677 61.382 62.300 -0.401 0.000 0.913 38 V CB 2.052 33.724 31.823 -0.251 0.000 1.005 38 V HN 0.826 nan 8.190 nan 0.000 0.428 39 N N 4.328 122.880 118.700 -0.247 0.000 2.448 39 N HA 0.846 5.593 4.740 0.011 0.000 0.279 39 N C -0.875 174.392 175.510 -0.404 0.000 1.025 39 N CA 0.307 53.143 53.050 -0.357 0.000 0.898 39 N CB 1.916 40.340 38.487 -0.105 0.000 1.303 39 N HN 1.051 nan 8.380 nan 0.000 0.495 40 A N 2.007 124.427 122.820 -0.666 0.000 2.588 40 A HA 0.685 5.011 4.320 0.011 0.000 0.290 40 A C -1.519 176.079 177.584 0.022 0.000 1.136 40 A CA -0.562 51.307 52.037 -0.281 0.000 0.681 40 A CB 0.611 19.588 19.000 -0.038 0.000 1.282 40 A HN 0.381 nan 8.150 nan 0.000 0.421 41 F N 0.040 120.142 119.950 0.254 0.000 2.399 41 F HA 0.558 5.092 4.527 0.011 0.000 0.342 41 F C 0.115 176.148 175.800 0.388 0.000 1.106 41 F CA -0.786 57.384 58.000 0.282 0.000 1.196 41 F CB 1.509 40.638 39.000 0.215 0.000 1.163 41 F HN 0.336 nan 8.300 nan 0.000 0.547 42 L N 2.842 124.369 121.223 0.507 0.000 2.319 42 L HA 0.483 4.829 4.340 0.011 0.000 0.281 42 L C -0.637 176.320 176.870 0.145 0.000 1.005 42 L CA -0.203 54.809 54.840 0.287 0.000 0.828 42 L CB 1.272 43.439 42.059 0.179 0.000 1.227 42 L HN 0.428 nan 8.230 nan 0.000 0.415 43 S N 6.422 122.215 115.700 0.155 0.000 2.498 43 S HA 0.686 5.163 4.470 0.011 0.000 0.324 43 S C -0.384 174.337 174.600 0.201 0.000 1.071 43 S CA -0.484 57.787 58.200 0.118 0.000 1.113 43 S CB 0.498 63.756 63.200 0.096 0.000 0.976 43 S HN 0.519 nan 8.310 nan 0.000 0.462 44 L N 2.674 124.086 121.223 0.315 0.000 2.322 44 L HA 0.839 5.186 4.340 0.011 0.000 0.269 44 L C 0.082 177.172 176.870 0.368 0.000 1.012 44 L CA -0.569 54.496 54.840 0.375 0.000 0.815 44 L CB 1.909 44.247 42.059 0.465 0.000 1.295 44 L HN 0.735 nan 8.230 nan 0.000 0.438 45 S N 0.312 116.251 115.700 0.398 0.000 2.556 45 S HA 0.699 5.176 4.470 0.011 0.000 0.280 45 S C -1.771 173.076 174.600 0.411 0.000 1.141 45 S CA -0.891 57.468 58.200 0.266 0.000 0.883 45 S CB 1.219 64.464 63.200 0.074 0.000 1.103 45 S HN 0.760 nan 8.310 nan 0.000 0.453 46 W N 1.345 122.680 121.300 0.058 0.000 3.146 46 W HA 0.672 5.338 4.660 0.011 0.000 0.319 46 W C -1.562 174.980 176.519 0.038 0.000 1.258 46 W CA -1.005 56.377 57.345 0.061 0.000 1.189 46 W CB 0.752 30.279 29.460 0.113 0.000 1.412 46 W HN 0.890 nan 8.180 nan 0.000 0.567 47 K N 2.092 122.591 120.400 0.164 0.000 2.285 47 K HA 0.243 4.570 4.320 0.011 0.000 0.286 47 K C -0.831 175.857 176.600 0.147 0.000 1.072 47 K CA -0.192 56.121 56.287 0.042 0.000 0.913 47 K CB 1.351 33.867 32.500 0.027 0.000 1.067 47 K HN 0.459 nan 8.250 nan 0.000 0.479 48 D N 4.904 125.323 120.400 0.033 0.000 2.551 48 D HA 0.104 4.751 4.640 0.011 0.000 0.294 48 D C 0.993 177.281 176.300 -0.020 0.000 1.201 48 D CA -0.644 53.410 54.000 0.090 0.000 0.941 48 D CB 0.487 41.398 40.800 0.185 0.000 0.995 48 D HN 0.708 nan 8.370 nan 0.000 0.502 49 R N 1.081 121.569 120.500 -0.020 0.000 2.204 49 R HA -0.203 4.144 4.340 0.011 0.000 0.253 49 R C 1.815 178.094 176.300 -0.035 0.000 1.172 49 R CA 0.700 56.779 56.100 -0.034 0.000 0.994 49 R CB -0.362 29.926 30.300 -0.021 0.000 0.874 49 R HN 0.179 nan 8.270 nan 0.000 0.462 50 R N 1.799 122.281 120.500 -0.030 0.000 2.170 50 R HA -0.080 4.266 4.340 0.011 0.000 0.242 50 R C 1.361 177.647 176.300 -0.023 0.000 1.145 50 R CA 1.498 57.583 56.100 -0.025 0.000 0.984 50 R CB -0.101 30.182 30.300 -0.029 0.000 0.869 50 R HN 0.500 nan 8.270 nan 0.000 0.455 51 L N -2.830 118.360 121.223 -0.055 0.000 3.209 51 L HA 0.590 4.937 4.340 0.011 0.000 0.279 51 L C -0.129 176.657 176.870 -0.140 0.000 1.301 51 L CA -0.832 53.970 54.840 -0.065 0.000 1.004 51 L CB 0.827 42.819 42.059 -0.112 0.000 1.402 51 L HN -0.143 nan 8.230 nan 0.000 0.577 52 A N 1.493 124.255 122.820 -0.095 0.000 2.406 52 A HA 0.541 4.868 4.320 0.011 0.000 0.243 52 A C -0.088 177.556 177.584 0.100 0.000 1.082 52 A CA 0.099 52.081 52.037 -0.092 0.000 0.786 52 A CB 0.152 19.139 19.000 -0.022 0.000 1.029 52 A HN 0.632 nan 8.150 nan 0.000 0.495 53 F N 0.058 120.025 119.950 0.028 0.000 2.946 53 F HA 0.354 4.888 4.527 0.011 0.000 0.399 53 F C -0.511 175.300 175.800 0.018 0.000 1.269 53 F CA -1.985 56.034 58.000 0.031 0.000 1.165 53 F CB -1.570 37.462 39.000 0.052 0.000 2.380 53 F HN 0.726 nan 8.300 nan 0.000 0.589 54 D N 1.511 122.051 120.400 0.235 0.000 3.060 54 D HA -0.220 4.427 4.640 0.011 0.000 0.209 54 D C -1.757 174.511 176.300 -0.054 0.000 1.232 54 D CA 0.632 54.673 54.000 0.068 0.000 0.841 54 D CB -0.554 40.267 40.800 0.035 0.000 0.863 54 D HN 0.361 nan 8.370 nan 0.000 0.389 55 P HA -0.299 nan 4.420 nan 0.000 0.213 55 P C 1.657 178.883 177.300 -0.123 0.000 1.176 55 P CA 1.315 64.341 63.100 -0.123 0.000 0.919 55 P CB 0.059 31.747 31.700 -0.021 0.000 0.791 56 V N 1.434 121.310 119.914 -0.063 0.000 2.233 56 V HA -0.246 3.881 4.120 0.011 0.000 0.247 56 V C 2.799 178.856 176.094 -0.063 0.000 1.050 56 V CA 2.125 64.393 62.300 -0.054 0.000 1.010 56 V CB -1.403 30.402 31.823 -0.029 0.000 0.637 56 V HN 0.029 nan 8.190 nan 0.000 0.444 57 R N 1.276 121.744 120.500 -0.052 0.000 2.185 57 R HA -0.109 4.238 4.340 0.011 0.000 0.247 57 R C 1.111 177.372 176.300 -0.065 0.000 1.159 57 R CA 1.604 57.677 56.100 -0.045 0.000 0.988 57 R CB -0.708 29.576 30.300 -0.026 0.000 0.871 57 R HN 0.748 nan 8.270 nan 0.000 0.458 58 S N -3.058 112.576 115.700 -0.110 0.000 2.672 58 S HA 0.513 4.990 4.470 0.011 0.000 0.271 58 S C 0.592 175.078 174.600 -0.191 0.000 1.171 58 S CA -0.214 57.910 58.200 -0.126 0.000 0.817 58 S CB 1.420 64.554 63.200 -0.110 0.000 1.150 58 S HN 0.328 nan 8.310 nan 0.000 0.478 59 G N 0.665 109.363 108.800 -0.170 0.000 2.648 59 G HA2 -0.127 3.839 3.960 0.011 0.000 0.357 59 G HA3 -0.127 3.839 3.960 0.011 0.000 0.357 59 G C 0.600 175.385 174.900 -0.191 0.000 1.342 59 G CA 2.502 47.489 45.100 -0.189 0.000 0.978 59 G HN 2.191 nan 8.290 nan 0.000 0.532 60 V N -3.746 116.028 119.914 -0.233 0.000 3.149 60 V HA 0.761 4.888 4.120 0.011 0.000 0.310 60 V C 1.706 177.702 176.094 -0.163 0.000 1.353 60 V CA 0.600 62.805 62.300 -0.159 0.000 1.040 60 V CB 1.037 32.805 31.823 -0.092 0.000 1.136 60 V HN 0.968 nan 8.190 nan 0.000 0.477 61 R N -0.531 119.934 120.500 -0.058 0.000 2.080 61 R HA 0.052 4.399 4.340 0.011 0.000 0.236 61 R C -0.008 176.366 176.300 0.123 0.000 1.137 61 R CA 2.150 58.257 56.100 0.013 0.000 0.943 61 R CB -0.075 30.236 30.300 0.018 0.000 0.846 61 R HN 0.675 nan 8.270 nan 0.000 0.431 62 V N 0.591 120.585 119.914 0.134 0.000 2.841 62 V HA 0.239 4.366 4.120 0.011 0.000 0.310 62 V C -1.261 174.974 176.094 0.236 0.000 1.090 62 V CA -1.073 61.387 62.300 0.267 0.000 0.930 62 V CB 1.859 33.760 31.823 0.129 0.000 1.014 62 V HN 0.080 nan 8.190 nan 0.000 0.425 63 K N 1.737 122.374 120.400 0.396 0.000 2.265 63 K HA 0.530 4.857 4.320 0.011 0.000 0.267 63 K C -0.348 176.262 176.600 0.017 0.000 0.994 63 K CA 0.018 56.434 56.287 0.214 0.000 0.860 63 K CB 1.461 34.245 32.500 0.472 0.000 1.099 63 K HN 0.713 nan 8.250 nan 0.000 0.448 64 T N 4.879 119.388 114.554 -0.075 0.000 2.761 64 T HA 0.243 4.600 4.350 0.011 0.000 0.296 64 T C -0.858 173.746 174.700 -0.160 0.000 0.934 64 T CA 0.280 62.347 62.100 -0.054 0.000 1.091 64 T CB -0.190 68.660 68.868 -0.028 0.000 0.896 64 T HN 0.361 nan 8.240 nan 0.000 0.515 65 Y N 1.630 121.961 120.300 0.051 0.000 2.528 65 Y HA 0.504 5.061 4.550 0.011 0.000 0.335 65 Y C 0.667 176.603 175.900 0.060 0.000 1.093 65 Y CA -1.210 56.925 58.100 0.057 0.000 1.134 65 Y CB 1.230 39.725 38.460 0.059 0.000 1.253 65 Y HN 0.471 nan 8.280 nan 0.000 0.478 66 E N 2.128 122.476 120.200 0.247 0.000 2.318 66 E HA 0.246 4.603 4.350 0.011 0.000 0.265 66 E C -1.840 174.863 176.600 0.171 0.000 1.069 66 E CA -1.949 54.552 56.400 0.168 0.000 0.893 66 E CB 0.846 30.619 29.700 0.122 0.000 1.076 66 E HN 0.240 nan 8.360 nan 0.000 0.414 67 P HA -0.242 nan 4.420 nan 0.000 0.216 67 P C 0.568 177.904 177.300 0.060 0.000 1.157 67 P CA 1.483 64.643 63.100 0.100 0.000 0.880 67 P CB 0.141 31.895 31.700 0.091 0.000 0.791 68 E N -0.106 120.133 120.200 0.066 0.000 2.118 68 E HA -0.196 4.160 4.350 0.011 0.000 0.195 68 E C 1.954 178.590 176.600 0.060 0.000 0.992 68 E CA 1.644 58.075 56.400 0.052 0.000 0.804 68 E CB -1.383 28.350 29.700 0.055 0.000 0.741 68 E HN 0.206 nan 8.360 nan 0.000 0.458 69 A N 2.551 125.425 122.820 0.090 0.000 1.824 69 A HA -0.072 4.255 4.320 0.011 0.000 0.215 69 A C 1.396 178.982 177.584 0.003 0.000 1.209 69 A CA 0.816 52.903 52.037 0.082 0.000 0.614 69 A CB -0.620 18.503 19.000 0.204 0.000 0.852 69 A HN 0.152 nan 8.150 nan 0.000 0.447 70 I N -1.653 118.875 120.570 -0.071 0.000 2.892 70 I HA -0.023 4.153 4.170 0.011 0.000 0.287 70 I C 0.289 176.475 176.117 0.115 0.000 1.205 70 I CA -0.997 60.280 61.300 -0.039 0.000 1.409 70 I CB -0.682 37.294 38.000 -0.040 0.000 1.367 70 I HN 0.609 nan 8.210 nan 0.000 0.597 71 W N 6.847 128.153 121.300 0.010 0.000 2.304 71 W HA 0.485 5.152 4.660 0.011 0.000 0.313 71 W C -0.557 175.961 176.519 -0.002 0.000 1.323 71 W CA -0.352 56.985 57.345 -0.012 0.000 1.223 71 W CB 0.453 29.893 29.460 -0.032 0.000 1.237 71 W HN 0.270 nan 8.180 nan 0.000 0.535 72 I N 7.163 127.150 120.570 -0.972 0.000 2.608 72 I HA 0.418 4.594 4.170 0.011 0.000 0.295 72 I C -2.271 172.816 176.117 -1.717 0.000 1.049 72 I CA -2.640 57.936 61.300 -1.207 0.000 1.063 72 I CB 1.476 39.096 38.000 -0.634 0.000 1.248 72 I HN 0.261 nan 8.210 nan 0.000 0.424 73 P HA 0.275 nan 4.420 nan 0.000 0.280 73 P C -0.838 176.080 177.300 -0.637 0.000 1.244 73 P CA -0.313 62.094 63.100 -1.154 0.000 0.784 73 P CB 0.573 31.764 31.700 -0.848 0.000 0.913 74 E N 2.313 122.264 120.200 -0.415 0.000 2.159 74 E HA 0.143 4.499 4.350 0.011 0.000 0.272 74 E C -0.232 176.272 176.600 -0.159 0.000 1.138 74 E CA 0.018 56.272 56.400 -0.244 0.000 0.915 74 E CB 0.046 29.651 29.700 -0.159 0.000 1.028 74 E HN 0.273 nan 8.360 nan 0.000 0.423 75 I N 4.881 125.376 120.570 -0.125 0.000 2.347 75 I HA 0.194 4.370 4.170 0.011 0.000 0.283 75 I C 0.106 176.247 176.117 0.041 0.000 1.058 75 I CA -0.343 60.931 61.300 -0.042 0.000 1.202 75 I CB 0.528 38.514 38.000 -0.023 0.000 1.386 75 I HN 0.340 nan 8.210 nan 0.000 0.475 76 R N 4.807 125.337 120.500 0.050 0.000 2.428 76 R HA 0.506 4.853 4.340 0.011 0.000 0.294 76 R C -0.829 175.588 176.300 0.195 0.000 1.000 76 R CA -0.697 55.469 56.100 0.111 0.000 0.960 76 R CB 1.322 31.652 30.300 0.050 0.000 1.076 76 R HN 0.114 nan 8.270 nan 0.000 0.475 77 F N 1.259 121.184 119.950 -0.041 0.000 2.412 77 F HA 0.059 4.592 4.527 0.011 0.000 0.348 77 F C 1.468 177.288 175.800 0.033 0.000 1.102 77 F CA -0.524 57.472 58.000 -0.007 0.000 1.196 77 F CB 1.069 40.044 39.000 -0.042 0.000 1.144 77 F HN 0.263 nan 8.300 nan 0.000 0.541 78 V N 2.126 122.157 119.914 0.194 0.000 2.273 78 V HA -0.206 3.920 4.120 0.011 0.000 0.242 78 V C 0.676 176.866 176.094 0.160 0.000 1.035 78 V CA 1.435 63.836 62.300 0.168 0.000 1.013 78 V CB -0.596 31.361 31.823 0.223 0.000 0.652 78 V HN 0.786 nan 8.190 nan 0.000 0.452 79 N N 0.920 119.726 118.700 0.176 0.000 3.034 79 N HA 0.386 5.132 4.740 0.011 0.000 0.265 79 N C -1.084 174.473 175.510 0.078 0.000 1.166 79 N CA -0.039 53.073 53.050 0.103 0.000 1.081 79 N CB 0.820 39.336 38.487 0.048 0.000 1.378 79 N HN 0.160 nan 8.380 nan 0.000 0.520 80 V N 0.966 120.923 119.914 0.071 0.000 2.733 80 V HA 0.164 4.291 4.120 0.011 0.000 0.306 80 V C 0.886 176.984 176.094 0.008 0.000 1.084 80 V CA -0.828 61.493 62.300 0.035 0.000 0.905 80 V CB 1.947 33.804 31.823 0.056 0.000 1.010 80 V HN 0.464 nan 8.190 nan 0.000 0.424 81 E N 2.773 122.962 120.200 -0.018 0.000 2.026 81 E HA -0.179 4.177 4.350 0.011 0.000 0.206 81 E C 0.162 176.754 176.600 -0.013 0.000 1.028 81 E CA 1.752 58.142 56.400 -0.017 0.000 0.845 81 E CB 0.125 29.806 29.700 -0.030 0.000 0.772 81 E HN 0.817 nan 8.360 nan 0.000 0.462 82 N N -1.050 117.637 118.700 -0.023 0.000 2.453 82 N HA 0.442 5.189 4.740 0.011 0.000 0.290 82 N C -1.143 174.352 175.510 -0.025 0.000 1.250 82 N CA -0.290 52.748 53.050 -0.020 0.000 0.815 82 N CB 1.273 39.747 38.487 -0.022 0.000 1.381 82 N HN 0.131 nan 8.380 nan 0.000 0.510 83 A N 1.066 123.873 122.820 -0.021 0.000 2.600 83 A HA -0.120 4.207 4.320 0.011 0.000 0.253 83 A C 0.432 177.985 177.584 -0.053 0.000 0.997 83 A CA 0.383 52.403 52.037 -0.029 0.000 0.820 83 A CB -0.537 18.450 19.000 -0.021 0.000 0.888 83 A HN 0.621 nan 8.150 nan 0.000 0.508 84 R N 2.356 122.798 120.500 -0.098 0.000 2.829 84 R HA 0.003 4.349 4.340 0.011 0.000 0.267 84 R C -0.308 175.953 176.300 -0.064 0.000 0.985 84 R CA 0.416 56.425 56.100 -0.153 0.000 1.128 84 R CB 0.373 30.466 30.300 -0.345 0.000 1.010 84 R HN 0.719 nan 8.270 nan 0.000 0.449 85 D N 0.059 120.449 120.400 -0.016 0.000 2.443 85 D HA 0.302 4.948 4.640 0.011 0.000 0.281 85 D C -1.365 174.969 176.300 0.056 0.000 1.210 85 D CA -0.191 53.816 54.000 0.011 0.000 0.875 85 D CB 0.888 41.684 40.800 -0.006 0.000 1.125 85 D HN 0.609 nan 8.370 nan 0.000 0.503 86 A N 2.231 125.097 122.820 0.076 0.000 2.317 86 A HA 0.564 4.890 4.320 0.011 0.000 0.327 86 A C -0.446 177.191 177.584 0.088 0.000 1.178 86 A CA -0.682 51.427 52.037 0.119 0.000 0.817 86 A CB 1.232 20.330 19.000 0.163 0.000 1.189 86 A HN 0.283 nan 8.150 nan 0.000 0.489 87 D N 1.012 121.464 120.400 0.086 0.000 2.163 87 D HA 0.459 5.105 4.640 0.011 0.000 0.248 87 D C -0.234 176.107 176.300 0.067 0.000 1.035 87 D CA -0.116 53.925 54.000 0.069 0.000 0.872 87 D CB 1.825 42.659 40.800 0.056 0.000 1.183 87 D HN 0.184 nan 8.370 nan 0.000 0.445 88 V N 2.043 121.990 119.914 0.055 0.000 2.546 88 V HA 0.092 4.219 4.120 0.011 0.000 0.284 88 V C 1.201 177.284 176.094 -0.018 0.000 1.050 88 V CA -0.311 61.995 62.300 0.010 0.000 0.981 88 V CB 1.841 33.712 31.823 0.080 0.000 0.990 88 V HN 0.395 nan 8.190 nan 0.000 0.474 89 V N 2.415 122.272 119.914 -0.096 0.000 2.922 89 V HA 0.247 4.373 4.120 0.011 0.000 0.242 89 V C 0.078 176.120 176.094 -0.086 0.000 1.094 89 V CA 1.142 63.395 62.300 -0.078 0.000 1.106 89 V CB 0.605 32.361 31.823 -0.113 0.000 0.799 89 V HN 1.068 nan 8.190 nan 0.000 0.474 90 D N -1.739 118.592 120.400 -0.115 0.000 2.738 90 D HA 0.329 4.975 4.640 0.011 0.000 0.229 90 D C -1.462 174.823 176.300 -0.026 0.000 1.200 90 D CA -0.289 53.678 54.000 -0.056 0.000 0.746 90 D CB 1.171 41.930 40.800 -0.068 0.000 1.597 90 D HN 0.058 nan 8.370 nan 0.000 0.471 91 I N 1.694 122.295 120.570 0.052 0.000 2.436 91 I HA 0.502 4.678 4.170 0.011 0.000 0.289 91 I C -0.520 175.649 176.117 0.086 0.000 1.010 91 I CA -0.627 60.737 61.300 0.106 0.000 1.098 91 I CB 2.093 40.214 38.000 0.200 0.000 1.266 91 I HN 0.156 nan 8.210 nan 0.000 0.434 92 S N 4.881 120.608 115.700 0.044 0.000 2.789 92 S HA 0.382 4.858 4.470 0.011 0.000 0.286 92 S C -0.438 174.156 174.600 -0.010 0.000 1.153 92 S CA -0.514 57.708 58.200 0.035 0.000 1.084 92 S CB 1.756 64.960 63.200 0.008 0.000 1.036 92 S HN 0.266 nan 8.310 nan 0.000 0.484 93 V N 3.239 123.168 119.914 0.025 0.000 2.432 93 V HA 0.368 4.494 4.120 0.011 0.000 0.271 93 V C 0.817 176.789 176.094 -0.204 0.000 1.046 93 V CA -0.209 62.012 62.300 -0.132 0.000 0.945 93 V CB 1.527 33.270 31.823 -0.134 0.000 0.992 93 V HN 0.848 nan 8.190 nan 0.000 0.471 94 S N 6.075 121.649 115.700 -0.209 0.000 2.624 94 S HA 0.282 4.759 4.470 0.011 0.000 0.263 94 S C -1.398 173.035 174.600 -0.279 0.000 1.287 94 S CA -1.012 57.108 58.200 -0.134 0.000 0.990 94 S CB 1.176 64.323 63.200 -0.087 0.000 0.950 94 S HN 0.606 nan 8.310 nan 0.000 0.561 95 P HA -0.061 nan 4.420 nan 0.000 0.217 95 P C 0.565 177.834 177.300 -0.051 0.000 1.150 95 P CA 0.931 64.073 63.100 0.071 0.000 0.832 95 P CB -0.150 31.721 31.700 0.285 0.000 0.787 96 D N -0.954 119.418 120.400 -0.046 0.000 2.379 96 D HA 0.007 4.654 4.640 0.011 0.000 0.243 96 D C 1.228 177.474 176.300 -0.090 0.000 1.088 96 D CA 0.771 54.744 54.000 -0.045 0.000 0.925 96 D CB -1.292 39.492 40.800 -0.027 0.000 0.888 96 D HN 0.247 nan 8.370 nan 0.000 0.529 97 G N -0.774 107.925 108.800 -0.169 0.000 2.137 97 G HA2 -0.248 3.719 3.960 0.011 0.000 0.237 97 G HA3 -0.248 3.719 3.960 0.011 0.000 0.237 97 G C 0.165 174.933 174.900 -0.220 0.000 1.002 97 G CA 0.233 45.216 45.100 -0.194 0.000 0.702 97 G HN 0.481 nan 8.290 nan 0.000 0.515 98 T N 0.789 115.206 114.554 -0.229 0.000 2.743 98 T HA 0.519 4.876 4.350 0.011 0.000 0.293 98 T C 0.584 175.069 174.700 -0.358 0.000 0.945 98 T CA -0.167 61.780 62.100 -0.255 0.000 1.030 98 T CB 1.465 70.243 68.868 -0.150 0.000 0.912 98 T HN 0.459 nan 8.240 nan 0.000 0.483 99 V N 5.452 125.004 119.914 -0.603 0.000 2.539 99 V HA 0.431 4.558 4.120 0.011 0.000 0.292 99 V C 0.041 175.843 176.094 -0.486 0.000 1.045 99 V CA -0.829 61.048 62.300 -0.704 0.000 0.945 99 V CB 1.660 32.629 31.823 -1.424 0.000 0.993 99 V HN 0.686 nan 8.190 nan 0.000 0.464 100 Q N 3.203 122.850 119.800 -0.255 0.000 2.381 100 Q HA 0.382 4.729 4.340 0.011 0.000 0.263 100 Q C -1.475 174.535 176.000 0.017 0.000 1.030 100 Q CA -0.446 55.300 55.803 -0.096 0.000 0.772 100 Q CB 2.331 31.028 28.738 -0.068 0.000 1.232 100 Q HN 0.779 nan 8.270 nan 0.000 0.476 101 Y N 2.876 123.151 120.300 -0.041 0.000 2.387 101 Y HA 0.611 5.167 4.550 0.011 0.000 0.330 101 Y C -1.418 174.485 175.900 0.006 0.000 1.133 101 Y CA -1.198 56.920 58.100 0.031 0.000 1.152 101 Y CB 1.085 39.647 38.460 0.171 0.000 1.215 101 Y HN 0.546 nan 8.280 nan 0.000 0.466 102 L N 5.968 126.807 121.223 -0.640 0.000 2.580 102 L HA 0.359 4.705 4.340 0.011 0.000 0.266 102 L C -1.177 175.299 176.870 -0.656 0.000 0.955 102 L CA -0.245 54.244 54.840 -0.585 0.000 0.886 102 L CB 1.492 43.282 42.059 -0.448 0.000 1.263 102 L HN 0.830 nan 8.230 nan 0.000 0.406 103 E N 3.534 123.444 120.200 -0.484 0.000 2.390 103 E HA 0.651 5.007 4.350 0.011 0.000 0.249 103 E C -0.677 176.042 176.600 0.198 0.000 0.981 103 E CA -1.145 55.165 56.400 -0.151 0.000 0.860 103 E CB 1.551 31.225 29.700 -0.044 0.000 1.278 103 E HN 0.362 nan 8.360 nan 0.000 0.416 104 R N 1.103 121.772 120.500 0.282 0.000 2.984 104 R HA 0.167 4.514 4.340 0.011 0.000 0.252 104 R C -1.513 174.910 176.300 0.204 0.000 1.842 104 R CA -0.350 55.963 56.100 0.355 0.000 1.389 104 R CB 0.214 30.717 30.300 0.339 0.000 1.454 104 R HN 0.560 nan 8.270 nan 0.000 0.578 105 F N 0.691 120.669 119.950 0.046 0.000 2.362 105 F HA 0.737 5.271 4.527 0.011 0.000 0.311 105 F C -0.119 175.642 175.800 -0.065 0.000 1.161 105 F CA -1.086 56.888 58.000 -0.045 0.000 1.085 105 F CB 1.040 39.956 39.000 -0.140 0.000 1.311 105 F HN 0.193 nan 8.300 nan 0.000 0.524 106 S N 0.245 115.826 115.700 -0.199 0.000 2.461 106 S HA 0.767 5.244 4.470 0.011 0.000 0.245 106 S C -1.124 173.404 174.600 -0.120 0.000 1.039 106 S CA -0.263 57.764 58.200 -0.287 0.000 1.077 106 S CB 0.293 63.403 63.200 -0.150 0.000 1.171 106 S HN 1.404 nan 8.310 nan 0.000 0.433 107 A N 3.018 125.762 122.820 -0.127 0.000 2.423 107 A HA 0.932 5.259 4.320 0.011 0.000 0.304 107 A C -0.096 177.366 177.584 -0.204 0.000 1.104 107 A CA -1.282 50.681 52.037 -0.124 0.000 0.757 107 A CB 1.308 20.224 19.000 -0.139 0.000 1.313 107 A HN 1.036 nan 8.150 nan 0.000 0.423 108 R N 0.649 121.035 120.500 -0.190 0.000 2.297 108 R HA 0.636 4.983 4.340 0.011 0.000 0.308 108 R C -1.468 174.673 176.300 -0.264 0.000 1.029 108 R CA -0.390 55.546 56.100 -0.274 0.000 0.929 108 R CB 0.913 31.096 30.300 -0.195 0.000 1.046 108 R HN 0.275 nan 8.270 nan 0.000 0.461 109 V N 4.930 124.572 119.914 -0.453 0.000 2.435 109 V HA 0.271 4.398 4.120 0.011 0.000 0.290 109 V C 0.022 176.002 176.094 -0.190 0.000 1.030 109 V CA -0.951 61.127 62.300 -0.371 0.000 0.881 109 V CB 1.551 32.935 31.823 -0.731 0.000 0.983 109 V HN 0.713 nan 8.190 nan 0.000 0.445 110 L N 4.241 125.431 121.223 -0.054 0.000 2.315 110 L HA 0.473 4.819 4.340 0.011 0.000 0.278 110 L C 0.318 177.218 176.870 0.051 0.000 1.088 110 L CA 0.401 55.249 54.840 0.013 0.000 0.899 110 L CB 0.853 42.923 42.059 0.018 0.000 1.277 110 L HN 0.771 nan 8.230 nan 0.000 0.431 111 S N 5.724 121.489 115.700 0.108 0.000 2.482 111 S HA 0.691 5.167 4.470 0.011 0.000 0.303 111 S C -2.560 172.076 174.600 0.060 0.000 1.091 111 S CA -1.502 56.755 58.200 0.095 0.000 1.057 111 S CB 1.519 64.787 63.200 0.113 0.000 1.031 111 S HN 0.320 nan 8.310 nan 0.000 0.485 112 P HA 0.428 nan 4.420 nan 0.000 0.276 112 P C -1.261 176.008 177.300 -0.052 0.000 1.244 112 P CA -0.567 62.551 63.100 0.031 0.000 0.801 112 P CB 0.695 32.423 31.700 0.047 0.000 1.006 113 L N 0.739 121.896 121.223 -0.110 0.000 2.341 113 L HA 0.496 4.843 4.340 0.011 0.000 0.267 113 L C 0.086 176.749 176.870 -0.346 0.000 1.009 113 L CA -0.647 53.999 54.840 -0.323 0.000 0.819 113 L CB 1.624 43.334 42.059 -0.582 0.000 1.323 113 L HN 0.234 nan 8.230 nan 0.000 0.425 114 D N 0.257 120.460 120.400 -0.328 0.000 2.473 114 D HA 0.307 4.954 4.640 0.011 0.000 0.226 114 D C -0.101 176.152 176.300 -0.079 0.000 1.089 114 D CA -0.187 53.709 54.000 -0.174 0.000 0.883 114 D CB 0.408 41.111 40.800 -0.162 0.000 1.029 114 D HN 0.296 nan 8.370 nan 0.000 0.517 115 F N 1.806 121.962 119.950 0.343 0.000 2.725 115 F HA 0.223 4.756 4.527 0.011 0.000 0.303 115 F C 2.226 178.254 175.800 0.380 0.000 1.167 115 F CA -0.256 57.956 58.000 0.354 0.000 1.403 115 F CB 0.077 39.226 39.000 0.249 0.000 1.077 115 F HN 0.289 nan 8.300 nan 0.000 0.537 116 R N 0.647 121.406 120.500 0.431 0.000 2.105 116 R HA -0.078 4.269 4.340 0.011 0.000 0.239 116 R C 1.324 177.695 176.300 0.118 0.000 1.135 116 R CA 1.292 57.524 56.100 0.220 0.000 0.967 116 R CB -0.004 30.250 30.300 -0.077 0.000 0.861 116 R HN 0.231 nan 8.270 nan 0.000 0.442 117 R N -0.620 119.940 120.500 0.100 0.000 2.609 117 R HA 0.024 4.371 4.340 0.011 0.000 0.326 117 R C 0.406 176.913 176.300 0.346 0.000 1.090 117 R CA -0.240 55.915 56.100 0.091 0.000 1.072 117 R CB 0.081 30.133 30.300 -0.412 0.000 1.330 117 R HN 0.186 nan 8.270 nan 0.000 0.572 118 Y N 3.407 123.916 120.300 0.348 0.000 1.971 118 Y HA -0.352 4.204 4.550 0.011 0.000 0.181 118 Y C -1.096 174.910 175.900 0.177 0.000 1.167 118 Y CA 2.694 61.001 58.100 0.346 0.000 0.869 118 Y CB -1.601 37.083 38.460 0.372 0.000 0.693 118 Y HN 0.072 nan 8.280 nan 0.000 0.587 119 P HA -0.085 nan 4.420 nan 0.000 0.222 119 P C 0.136 176.845 177.300 -0.986 0.000 1.147 119 P CA 1.770 64.299 63.100 -0.950 0.000 0.790 119 P CB -0.216 31.040 31.700 -0.741 0.000 0.780 120 F N 0.526 120.405 119.950 -0.119 0.000 2.798 120 F HA 0.243 4.777 4.527 0.011 0.000 0.333 120 F C 0.331 176.021 175.800 -0.183 0.000 1.324 120 F CA -1.150 56.745 58.000 -0.176 0.000 1.183 120 F CB -0.061 38.914 39.000 -0.040 0.000 1.132 120 F HN -0.140 nan 8.300 nan 0.000 0.521 121 D N -0.830 119.533 120.400 -0.062 0.000 2.342 121 D HA 0.478 5.125 4.640 0.011 0.000 0.243 121 D C -0.514 175.798 176.300 0.020 0.000 1.019 121 D CA -0.602 53.381 54.000 -0.028 0.000 0.864 121 D CB 2.059 42.887 40.800 0.047 0.000 1.315 121 D HN -0.080 nan 8.370 nan 0.000 0.468 122 S N 0.587 116.296 115.700 0.014 0.000 2.578 122 S HA 0.518 4.995 4.470 0.011 0.000 0.301 122 S C -0.632 173.984 174.600 0.025 0.000 1.091 122 S CA -0.711 57.526 58.200 0.062 0.000 1.032 122 S CB 1.541 64.751 63.200 0.017 0.000 1.064 122 S HN 0.381 nan 8.310 nan 0.000 0.508 123 Q N 0.805 120.610 119.800 0.009 0.000 2.496 123 Q HA 0.541 4.887 4.340 0.011 0.000 0.286 123 Q C -0.731 175.157 176.000 -0.186 0.000 1.103 123 Q CA -0.568 55.163 55.803 -0.121 0.000 0.813 123 Q CB 1.903 30.500 28.738 -0.235 0.000 1.444 123 Q HN 0.670 nan 8.270 nan 0.000 0.443 124 T N 0.477 114.884 114.554 -0.245 0.000 3.135 124 T HA 0.473 4.830 4.350 0.011 0.000 0.357 124 T C -0.597 173.807 174.700 -0.492 0.000 1.112 124 T CA -0.383 61.533 62.100 -0.307 0.000 1.290 124 T CB -0.512 68.231 68.868 -0.209 0.000 1.018 124 T HN 0.370 nan 8.240 nan 0.000 0.527 125 L N 4.568 125.488 121.223 -0.505 0.000 2.439 125 L HA 0.482 4.828 4.340 0.011 0.000 0.269 125 L C 0.658 177.242 176.870 -0.476 0.000 1.179 125 L CA -0.576 53.968 54.840 -0.493 0.000 0.828 125 L CB 0.424 42.038 42.059 -0.743 0.000 1.106 125 L HN 0.545 nan 8.230 nan 0.000 0.467 126 H N 3.226 122.255 119.070 -0.069 0.000 2.572 126 H HA 0.603 5.165 4.556 0.011 0.000 0.359 126 H C -0.686 174.533 175.328 -0.182 0.000 1.134 126 H CA -0.528 55.422 56.048 -0.164 0.000 1.187 126 H CB 2.565 32.066 29.762 -0.436 0.000 1.597 126 H HN 0.386 nan 8.280 nan 0.000 0.524 127 I N 2.007 122.577 120.570 -0.000 0.000 2.647 127 I HA 0.088 4.265 4.170 0.011 0.000 0.295 127 I C -0.411 175.717 176.117 0.018 0.000 1.078 127 I CA -0.562 60.738 61.300 -0.000 0.000 1.048 127 I CB 2.062 40.172 38.000 0.183 0.000 1.239 127 I HN 0.460 nan 8.210 nan 0.000 0.421 128 Y N 3.983 124.218 120.300 -0.108 0.000 2.624 128 Y HA 0.394 4.950 4.550 0.011 0.000 0.260 128 Y C 0.131 175.924 175.900 -0.178 0.000 1.090 128 Y CA -0.283 57.767 58.100 -0.083 0.000 1.347 128 Y CB 0.135 38.586 38.460 -0.015 0.000 1.349 128 Y HN 0.293 nan 8.280 nan 0.000 0.502 129 L N 0.915 122.031 121.223 -0.178 0.000 2.706 129 L HA -0.194 4.152 4.340 0.011 0.000 0.666 129 L C -0.456 176.404 176.870 -0.017 0.000 1.021 129 L CA 0.158 54.896 54.840 -0.169 0.000 1.360 129 L CB -1.819 40.136 42.059 -0.173 0.000 1.957 129 L HN 0.212 nan 8.230 nan 0.000 0.920 130 I N -0.561 120.012 120.570 0.004 0.000 3.210 130 I HA 0.913 5.089 4.170 0.011 0.000 0.316 130 I C 0.313 176.435 176.117 0.007 0.000 1.067 130 I CA -1.179 60.133 61.300 0.020 0.000 1.047 130 I CB 1.954 39.963 38.000 0.014 0.000 1.352 130 I HN 0.209 nan 8.210 nan 0.000 0.565 131 V N 1.982 121.904 119.914 0.013 0.000 2.719 131 V HA 0.346 4.473 4.120 0.011 0.000 0.289 131 V C -0.803 175.295 176.094 0.006 0.000 1.167 131 V CA -0.416 61.880 62.300 -0.006 0.000 0.929 131 V CB 1.565 33.374 31.823 -0.023 0.000 1.050 131 V HN 0.883 nan 8.190 nan 0.000 0.448 132 R N 4.083 124.584 120.500 0.000 0.000 2.410 132 R HA 0.711 5.058 4.340 0.011 0.000 0.288 132 R C 0.062 176.370 176.300 0.014 0.000 1.051 132 R CA -0.030 56.075 56.100 0.009 0.000 1.021 132 R CB 1.416 31.716 30.300 -0.000 0.000 1.032 132 R HN 0.809 nan 8.270 nan 0.000 0.481 133 S N 1.421 117.130 115.700 0.016 0.000 2.730 133 S HA 0.342 4.819 4.470 0.011 0.000 0.284 133 S C 0.544 175.151 174.600 0.012 0.000 1.153 133 S CA -1.015 57.194 58.200 0.015 0.000 0.995 133 S CB 1.890 65.093 63.200 0.005 0.000 1.058 133 S HN 0.505 nan 8.310 nan 0.000 0.552 134 V N 0.120 120.036 119.914 0.003 0.000 3.671 134 V HA 0.163 4.290 4.120 0.011 0.000 0.202 134 V C 0.903 176.985 176.094 -0.021 0.000 1.188 134 V CA 0.633 62.931 62.300 -0.003 0.000 1.325 134 V CB -0.826 30.998 31.823 0.003 0.000 1.470 134 V HN 0.923 nan 8.190 nan 0.000 0.520 135 D N -0.575 119.801 120.400 -0.041 0.000 2.602 135 D HA 0.080 4.727 4.640 0.011 0.000 0.284 135 D C 0.561 176.827 176.300 -0.056 0.000 1.065 135 D CA 0.463 54.434 54.000 -0.047 0.000 0.923 135 D CB 0.074 40.840 40.800 -0.057 0.000 1.373 135 D HN 0.359 nan 8.370 nan 0.000 0.492 136 T N 1.583 116.090 114.554 -0.079 0.000 2.767 136 T HA 0.374 4.730 4.350 0.011 0.000 0.288 136 T C -0.019 174.646 174.700 -0.058 0.000 0.963 136 T CA -0.813 61.238 62.100 -0.082 0.000 1.019 136 T CB 1.399 70.189 68.868 -0.130 0.000 0.923 136 T HN -0.032 nan 8.240 nan 0.000 0.468 137 R N 2.785 123.261 120.500 -0.041 0.000 2.694 137 R HA 0.233 4.580 4.340 0.011 0.000 0.268 137 R C -0.206 176.083 176.300 -0.017 0.000 1.061 137 R CA -0.247 55.839 56.100 -0.024 0.000 1.133 137 R CB -0.101 30.187 30.300 -0.021 0.000 1.020 137 R HN 0.612 nan 8.270 nan 0.000 0.475 138 N N 1.167 119.865 118.700 -0.004 0.000 2.443 138 N HA 0.379 5.126 4.740 0.011 0.000 0.269 138 N C -0.667 174.845 175.510 0.002 0.000 0.985 138 N CA -0.275 52.779 53.050 0.005 0.000 0.921 138 N CB 1.532 40.029 38.487 0.016 0.000 1.195 138 N HN 0.344 nan 8.380 nan 0.000 0.492 139 I N 2.512 123.084 120.570 0.003 0.000 2.359 139 I HA 0.346 4.522 4.170 0.011 0.000 0.294 139 I C 0.172 176.298 176.117 0.014 0.000 0.987 139 I CA -1.100 60.199 61.300 -0.001 0.000 1.225 139 I CB 1.219 39.214 38.000 -0.009 0.000 1.366 139 I HN 0.215 nan 8.210 nan 0.000 0.466 140 V N 5.219 125.140 119.914 0.012 0.000 2.997 140 V HA 0.697 4.824 4.120 0.011 0.000 0.311 140 V C -0.295 175.813 176.094 0.024 0.000 1.066 140 V CA -0.635 61.683 62.300 0.030 0.000 1.039 140 V CB 1.969 33.812 31.823 0.034 0.000 1.081 140 V HN 0.697 nan 8.190 nan 0.000 0.467 141 L N 0.372 121.621 121.223 0.042 0.000 2.838 141 L HA 0.771 5.118 4.340 0.011 0.000 0.266 141 L C -0.590 176.307 176.870 0.044 0.000 1.040 141 L CA -0.607 54.246 54.840 0.021 0.000 0.906 141 L CB 2.041 44.107 42.059 0.013 0.000 1.501 141 L HN 1.037 nan 8.230 nan 0.000 0.407 142 A N 1.332 124.159 122.820 0.012 0.000 2.301 142 A HA 0.693 5.020 4.320 0.011 0.000 0.312 142 A C -1.005 176.604 177.584 0.042 0.000 1.182 142 A CA -0.383 51.674 52.037 0.033 0.000 0.826 142 A CB 1.256 20.218 19.000 -0.064 0.000 1.134 142 A HN 0.317 nan 8.150 nan 0.000 0.501 143 V N 3.342 123.302 119.914 0.078 0.000 2.311 143 V HA 0.153 4.279 4.120 0.011 0.000 0.275 143 V C -0.153 175.981 176.094 0.067 0.000 1.022 143 V CA -0.348 61.990 62.300 0.065 0.000 0.830 143 V CB 1.020 32.886 31.823 0.072 0.000 1.012 143 V HN 0.924 nan 8.190 nan 0.000 0.452 144 D N 4.011 124.436 120.400 0.042 0.000 2.358 144 D HA 0.026 4.673 4.640 0.011 0.000 0.241 144 D C 1.454 177.787 176.300 0.055 0.000 1.094 144 D CA 0.585 54.608 54.000 0.038 0.000 0.907 144 D CB 0.519 41.326 40.800 0.011 0.000 0.893 144 D HN 0.489 nan 8.370 nan 0.000 0.528 145 L N -0.343 120.917 121.223 0.062 0.000 2.463 145 L HA 0.097 4.444 4.340 0.011 0.000 0.219 145 L C 1.451 178.376 176.870 0.091 0.000 1.088 145 L CA 0.505 55.384 54.840 0.066 0.000 0.849 145 L CB 0.326 42.412 42.059 0.045 0.000 1.012 145 L HN -0.218 nan 8.230 nan 0.000 0.468 146 E N -0.271 119.992 120.200 0.104 0.000 2.476 146 E HA -0.027 4.330 4.350 0.011 0.000 0.196 146 E C 1.575 178.298 176.600 0.205 0.000 1.029 146 E CA -0.035 56.450 56.400 0.141 0.000 0.896 146 E CB 0.406 30.173 29.700 0.111 0.000 1.012 146 E HN 0.093 nan 8.360 nan 0.000 0.475 147 K N 0.655 121.159 120.400 0.172 0.000 2.367 147 K HA 0.008 4.335 4.320 0.011 0.000 0.195 147 K C 1.142 177.807 176.600 0.108 0.000 1.060 147 K CA 0.623 56.999 56.287 0.150 0.000 1.022 147 K CB 0.579 33.143 32.500 0.107 0.000 0.894 147 K HN 0.145 nan 8.250 nan 0.000 0.540 148 V N 0.631 120.644 119.914 0.165 0.000 3.456 148 V HA 0.080 4.207 4.120 0.011 0.000 0.271 148 V C 0.789 177.038 176.094 0.259 0.000 1.242 148 V CA 0.506 62.916 62.300 0.183 0.000 1.209 148 V CB -1.959 29.979 31.823 0.191 0.000 0.961 148 V HN 0.206 nan 8.190 nan 0.000 0.521 149 G N 1.424 110.376 108.800 0.253 0.000 2.367 149 G HA2 0.374 4.340 3.960 0.011 0.000 0.282 149 G HA3 0.374 4.340 3.960 0.011 0.000 0.282 149 G C 0.015 174.905 174.900 -0.017 0.000 1.140 149 G CA -0.091 45.046 45.100 0.061 0.000 1.088 149 G HN 0.790 nan 8.290 nan 0.000 0.431 150 K N 2.829 122.912 120.400 -0.528 0.000 2.165 150 K HA -0.047 4.280 4.320 0.011 0.000 0.385 150 K C -0.913 175.509 176.600 -0.296 0.000 1.630 150 K CA -0.596 55.519 56.287 -0.287 0.000 1.165 150 K CB -0.302 32.203 32.500 0.009 0.000 1.401 150 K HN 0.564 nan 8.250 nan 0.000 0.471 151 N N 1.469 119.969 118.700 -0.334 0.000 2.371 151 N HA 0.010 4.757 4.740 0.011 0.000 0.243 151 N C 0.123 175.616 175.510 -0.028 0.000 1.287 151 N CA -0.085 52.916 53.050 -0.082 0.000 0.911 151 N CB 0.576 39.072 38.487 0.014 0.000 1.142 151 N HN 0.375 nan 8.380 nan 0.000 0.451 152 D N 0.677 121.088 120.400 0.018 0.000 2.355 152 D HA -0.018 4.629 4.640 0.011 0.000 0.253 152 D C -0.399 175.888 176.300 -0.022 0.000 1.187 152 D CA 0.805 54.807 54.000 0.004 0.000 0.900 152 D CB -0.022 40.788 40.800 0.017 0.000 0.915 152 D HN 0.421 nan 8.370 nan 0.000 0.516 153 D N -0.741 119.641 120.400 -0.030 0.000 2.520 153 D HA 0.017 4.664 4.640 0.011 0.000 0.223 153 D C 0.327 176.599 176.300 -0.046 0.000 1.186 153 D CA -0.051 53.917 54.000 -0.054 0.000 0.821 153 D CB 1.104 41.880 40.800 -0.040 0.000 1.072 153 D HN 0.005 nan 8.370 nan 0.000 0.518 154 V N 0.631 120.529 119.914 -0.027 0.000 2.540 154 V HA 0.095 4.222 4.120 0.011 0.000 0.297 154 V C 1.325 177.475 176.094 0.093 0.000 1.024 154 V CA -0.165 62.145 62.300 0.016 0.000 1.105 154 V CB 0.109 31.915 31.823 -0.028 0.000 0.938 154 V HN -0.030 nan 8.190 nan 0.000 0.482 155 F N 3.594 123.546 119.950 0.004 0.000 2.123 155 F HA 0.319 4.852 4.527 0.011 0.000 0.276 155 F C 1.126 176.952 175.800 0.043 0.000 1.198 155 F CA 0.086 58.103 58.000 0.028 0.000 1.102 155 F CB 0.248 39.278 39.000 0.049 0.000 1.023 155 F HN 0.521 nan 8.300 nan 0.000 0.506 156 L N 2.335 123.738 121.223 0.301 0.000 3.523 156 L HA -0.162 4.184 4.340 0.011 0.000 0.668 156 L C -0.211 176.767 176.870 0.179 0.000 1.211 156 L CA 0.629 55.534 54.840 0.109 0.000 1.096 156 L CB -2.209 39.874 42.059 0.041 0.000 1.617 156 L HN 0.536 nan 8.230 nan 0.000 0.873 157 T N 0.068 114.556 114.554 -0.109 0.000 2.819 157 T HA 0.384 4.741 4.350 0.011 0.000 0.282 157 T C 1.489 176.310 174.700 0.201 0.000 1.013 157 T CA 0.386 62.469 62.100 -0.028 0.000 1.159 157 T CB 0.503 69.244 68.868 -0.212 0.000 1.007 157 T HN 2.207 nan 8.240 nan 0.000 0.514 158 G N 1.955 110.841 108.800 0.142 0.000 2.221 158 G HA2 -0.192 3.775 3.960 0.011 0.000 0.265 158 G HA3 -0.192 3.775 3.960 0.011 0.000 0.265 158 G C -0.392 174.384 174.900 -0.207 0.000 1.041 158 G CA -0.125 44.959 45.100 -0.026 0.000 0.807 158 G HN 0.876 nan 8.290 nan 0.000 0.502 159 W N -0.467 120.829 121.300 -0.006 0.000 3.439 159 W HA 0.487 5.154 4.660 0.011 0.000 0.323 159 W C -0.748 175.759 176.519 -0.019 0.000 1.174 159 W CA -1.046 56.280 57.345 -0.031 0.000 1.224 159 W CB 1.221 30.648 29.460 -0.055 0.000 1.348 159 W HN -0.011 nan 8.180 nan 0.000 0.498 160 D N 3.148 123.664 120.400 0.193 0.000 2.277 160 D HA 0.318 4.965 4.640 0.011 0.000 0.249 160 D C -0.010 176.360 176.300 0.116 0.000 1.134 160 D CA -0.007 54.062 54.000 0.116 0.000 0.863 160 D CB 1.321 42.159 40.800 0.063 0.000 1.143 160 D HN 0.213 nan 8.370 nan 0.000 0.458 161 I N 2.353 122.964 120.570 0.069 0.000 2.352 161 I HA 0.021 4.198 4.170 0.011 0.000 0.290 161 I C 1.399 177.527 176.117 0.019 0.000 1.036 161 I CA -0.169 61.143 61.300 0.020 0.000 1.336 161 I CB 1.209 39.203 38.000 -0.010 0.000 1.407 161 I HN 0.271 nan 8.210 nan 0.000 0.497 162 E N 3.227 123.434 120.200 0.012 0.000 2.099 162 E HA 0.037 4.393 4.350 0.011 0.000 0.191 162 E C -0.143 176.473 176.600 0.028 0.000 0.962 162 E CA 0.591 57.003 56.400 0.020 0.000 0.826 162 E CB 0.446 30.157 29.700 0.017 0.000 0.788 162 E HN 0.726 nan 8.360 nan 0.000 0.461 163 S N -1.175 114.545 115.700 0.034 0.000 2.560 163 S HA 0.314 4.791 4.470 0.011 0.000 0.283 163 S C -1.330 173.366 174.600 0.161 0.000 1.141 163 S CA -0.878 57.368 58.200 0.078 0.000 0.902 163 S CB 0.011 63.245 63.200 0.058 0.000 1.104 163 S HN 0.156 nan 8.310 nan 0.000 0.454 164 F N 3.789 123.737 119.950 -0.003 0.000 2.325 164 F HA 0.550 5.084 4.527 0.011 0.000 0.369 164 F C 0.526 176.357 175.800 0.052 0.000 1.095 164 F CA -0.294 57.721 58.000 0.024 0.000 1.082 164 F CB 0.949 39.967 39.000 0.031 0.000 1.289 164 F HN 1.005 nan 8.300 nan 0.000 0.462 165 T N 2.238 116.846 114.554 0.090 0.000 2.718 165 T HA 0.934 5.291 4.350 0.011 0.000 0.267 165 T C -0.655 173.935 174.700 -0.183 0.000 0.957 165 T CA -0.922 61.131 62.100 -0.079 0.000 1.025 165 T CB 1.905 70.760 68.868 -0.021 0.000 1.355 165 T HN 0.679 nan 8.240 nan 0.000 0.572 166 A N -0.057 122.632 122.820 -0.219 0.000 2.589 166 A HA 0.608 4.935 4.320 0.011 0.000 0.296 166 A C -0.957 176.486 177.584 -0.236 0.000 1.062 166 A CA -0.855 50.975 52.037 -0.344 0.000 0.686 166 A CB 1.320 19.812 19.000 -0.846 0.000 1.282 166 A HN 0.932 nan 8.150 nan 0.000 0.404 167 V N 3.814 123.614 119.914 -0.191 0.000 2.364 167 V HA 0.140 4.266 4.120 0.011 0.000 0.252 167 V C 1.919 177.928 176.094 -0.141 0.000 1.075 167 V CA 0.429 62.656 62.300 -0.121 0.000 1.033 167 V CB -0.312 31.471 31.823 -0.066 0.000 1.116 167 V HN 1.245 nan 8.190 nan 0.000 0.488 168 V N 2.531 122.371 119.914 -0.123 0.000 2.250 168 V HA -0.234 3.893 4.120 0.011 0.000 0.253 168 V C 1.196 177.238 176.094 -0.087 0.000 1.065 168 V CA 1.362 63.600 62.300 -0.103 0.000 1.039 168 V CB -0.762 31.018 31.823 -0.072 0.000 0.647 168 V HN 0.743 nan 8.190 nan 0.000 0.446 169 K N 3.016 123.368 120.400 -0.080 0.000 2.338 169 K HA 0.320 4.647 4.320 0.011 0.000 0.290 169 K C -2.128 174.415 176.600 -0.095 0.000 1.069 169 K CA -1.324 54.916 56.287 -0.079 0.000 0.941 169 K CB 0.499 32.955 32.500 -0.074 0.000 1.023 169 K HN 0.471 nan 8.250 nan 0.000 0.477 170 P HA 0.079 nan 4.420 nan 0.000 0.275 170 P C -1.009 176.192 177.300 -0.167 0.000 1.266 170 P CA -0.548 62.486 63.100 -0.110 0.000 0.793 170 P CB 0.650 32.302 31.700 -0.080 0.000 1.074 171 A N 1.313 123.993 122.820 -0.233 0.000 2.285 171 A HA 0.399 4.726 4.320 0.011 0.000 0.310 171 A C -0.420 176.836 177.584 -0.547 0.000 1.266 171 A CA -0.616 51.167 52.037 -0.424 0.000 0.832 171 A CB -0.340 18.329 19.000 -0.553 0.000 1.163 171 A HN 0.400 nan 8.150 nan 0.000 0.499 172 N N 2.338 120.787 118.700 -0.418 0.000 2.406 172 N HA 0.452 5.199 4.740 0.011 0.000 0.251 172 N C -0.850 174.445 175.510 -0.359 0.000 1.069 172 N CA 0.251 53.126 53.050 -0.290 0.000 0.947 172 N CB 0.210 38.609 38.487 -0.146 0.000 1.111 172 N HN 0.515 nan 8.380 nan 0.000 0.497 173 F N 0.490 120.406 119.950 -0.056 0.000 2.380 173 F HA 0.595 5.129 4.527 0.011 0.000 0.319 173 F C 0.992 176.768 175.800 -0.040 0.000 1.113 173 F CA -1.093 56.876 58.000 -0.051 0.000 1.056 173 F CB 0.828 39.794 39.000 -0.056 0.000 1.289 173 F HN 0.296 nan 8.300 nan 0.000 0.515 174 A N 2.164 125.104 122.820 0.200 0.000 2.267 174 A HA 0.655 4.981 4.320 0.011 0.000 0.315 174 A C -1.632 176.003 177.584 0.085 0.000 1.297 174 A CA -0.447 51.651 52.037 0.103 0.000 0.865 174 A CB 0.552 19.585 19.000 0.055 0.000 1.165 174 A HN 0.578 nan 8.150 nan 0.000 0.513 175 L N 2.313 123.567 121.223 0.052 0.000 2.401 175 L HA 0.463 4.810 4.340 0.011 0.000 0.263 175 L C 0.002 176.869 176.870 -0.006 0.000 1.004 175 L CA 0.194 55.035 54.840 0.001 0.000 0.881 175 L CB -0.109 41.923 42.059 -0.044 0.000 1.219 175 L HN 0.905 nan 8.230 nan 0.000 0.441 176 E N 2.910 123.106 120.200 -0.006 0.000 2.260 176 E HA -0.257 4.100 4.350 0.011 0.000 0.204 176 E C -0.489 176.109 176.600 -0.003 0.000 1.319 176 E CA 0.779 57.174 56.400 -0.008 0.000 0.679 176 E CB -1.127 28.565 29.700 -0.014 0.000 1.158 176 E HN 0.898 nan 8.360 nan 0.000 0.376 177 D N -0.403 119.998 120.400 0.001 0.000 2.708 177 D HA -0.213 4.434 4.640 0.011 0.000 0.236 177 D C -0.309 175.992 176.300 0.002 0.000 1.146 177 D CA 1.605 55.605 54.000 0.001 0.000 0.662 177 D CB -0.275 40.523 40.800 -0.002 0.000 1.059 177 D HN 0.406 nan 8.370 nan 0.000 0.428 178 R N -0.168 120.336 120.500 0.007 0.000 2.725 178 R HA 0.253 4.599 4.340 0.011 0.000 0.276 178 R C -1.265 175.048 176.300 0.021 0.000 1.189 178 R CA -0.935 55.170 56.100 0.009 0.000 1.083 178 R CB 0.815 31.118 30.300 0.005 0.000 1.262 178 R HN 0.096 nan 8.270 nan 0.000 0.415 179 L N 0.877 122.113 121.223 0.023 0.000 2.367 179 L HA 0.464 4.811 4.340 0.011 0.000 0.275 179 L C -0.257 176.642 176.870 0.049 0.000 1.129 179 L CA 0.430 55.295 54.840 0.041 0.000 0.839 179 L CB 0.558 42.630 42.059 0.021 0.000 1.133 179 L HN 0.541 nan 8.230 nan 0.000 0.453 180 E N 1.832 122.089 120.200 0.095 0.000 2.232 180 E HA 0.612 4.968 4.350 0.011 0.000 0.264 180 E C -0.971 175.703 176.600 0.123 0.000 0.973 180 E CA -0.956 55.504 56.400 0.100 0.000 0.849 180 E CB 1.773 31.534 29.700 0.101 0.000 1.198 180 E HN 0.707 nan 8.360 nan 0.000 0.407 181 S N 0.933 116.685 115.700 0.086 0.000 2.647 181 S HA 0.256 4.733 4.470 0.011 0.000 0.300 181 S C -1.233 173.401 174.600 0.057 0.000 1.129 181 S CA -0.753 57.472 58.200 0.042 0.000 1.029 181 S CB 0.622 63.822 63.200 0.001 0.000 1.007 181 S HN 0.396 nan 8.310 nan 0.000 0.484 182 K N 5.567 126.001 120.400 0.057 0.000 2.270 182 K HA 0.575 4.902 4.320 0.011 0.000 0.255 182 K C -1.375 175.207 176.600 -0.030 0.000 0.936 182 K CA -0.660 55.658 56.287 0.051 0.000 0.809 182 K CB 0.969 33.583 32.500 0.190 0.000 1.131 182 K HN 0.631 nan 8.250 nan 0.000 0.427 183 L N 2.169 123.394 121.223 0.004 0.000 2.330 183 L HA 0.336 4.683 4.340 0.011 0.000 0.271 183 L C -0.683 176.250 176.870 0.105 0.000 1.013 183 L CA -0.898 53.951 54.840 0.015 0.000 0.816 183 L CB 1.876 43.971 42.059 0.061 0.000 1.287 183 L HN 0.705 nan 8.230 nan 0.000 0.435 184 D N 0.939 121.380 120.400 0.068 0.000 2.461 184 D HA 0.241 4.888 4.640 0.011 0.000 0.240 184 D C -1.307 175.093 176.300 0.167 0.000 1.094 184 D CA -0.169 53.998 54.000 0.278 0.000 0.868 184 D CB 0.491 41.413 40.800 0.204 0.000 1.062 184 D HN 0.099 nan 8.370 nan 0.000 0.530 185 Y N 2.057 122.526 120.300 0.282 0.000 2.341 185 Y HA 0.312 4.869 4.550 0.011 0.000 0.340 185 Y C 0.547 176.653 175.900 0.344 0.000 0.997 185 Y CA -0.337 57.915 58.100 0.253 0.000 1.149 185 Y CB 1.301 39.932 38.460 0.285 0.000 1.171 185 Y HN 0.193 nan 8.280 nan 0.000 0.494 186 Q N 3.696 123.738 119.800 0.403 0.000 2.347 186 Q HA 0.363 4.710 4.340 0.011 0.000 0.262 186 Q C -1.412 174.773 176.000 0.308 0.000 0.980 186 Q CA -1.035 54.903 55.803 0.225 0.000 0.867 186 Q CB 1.946 30.744 28.738 0.100 0.000 1.242 186 Q HN 0.452 nan 8.270 nan 0.000 0.453 187 L N 3.837 125.063 121.223 0.006 0.000 2.277 187 L HA 0.339 4.686 4.340 0.011 0.000 0.284 187 L C -0.842 175.890 176.870 -0.229 0.000 1.028 187 L CA -0.115 54.624 54.840 -0.167 0.000 0.835 187 L CB 0.712 42.495 42.059 -0.460 0.000 1.215 187 L HN 0.444 nan 8.230 nan 0.000 0.425 188 R N 6.723 127.150 120.500 -0.122 0.000 2.207 188 R HA 0.569 4.915 4.340 0.011 0.000 0.334 188 R C -0.730 175.506 176.300 -0.106 0.000 1.013 188 R CA -0.375 55.656 56.100 -0.116 0.000 0.858 188 R CB 0.868 31.139 30.300 -0.049 0.000 1.094 188 R HN 0.789 nan 8.270 nan 0.000 0.457 189 I N -1.031 119.466 120.570 -0.120 0.000 2.730 189 I HA 0.515 4.691 4.170 0.011 0.000 0.298 189 I C -0.119 176.083 176.117 0.141 0.000 1.089 189 I CA -0.907 60.380 61.300 -0.021 0.000 1.041 189 I CB 2.420 40.326 38.000 -0.156 0.000 1.235 189 I HN 0.385 nan 8.210 nan 0.000 0.423 190 S N 4.377 120.214 115.700 0.228 0.000 2.537 190 S HA 0.594 5.070 4.470 0.011 0.000 0.301 190 S C -0.347 174.395 174.600 0.236 0.000 1.092 190 S CA -0.847 57.488 58.200 0.225 0.000 1.048 190 S CB 2.017 65.285 63.200 0.114 0.000 1.053 190 S HN 0.906 nan 8.310 nan 0.000 0.501 191 R N 1.037 121.483 120.500 -0.091 0.000 2.582 191 R HA 0.215 4.561 4.340 0.011 0.000 0.271 191 R C -0.213 175.868 176.300 -0.366 0.000 1.078 191 R CA -0.195 55.490 56.100 -0.692 0.000 1.127 191 R CB 0.375 30.026 30.300 -1.081 0.000 1.038 191 R HN 0.800 nan 8.270 nan 0.000 0.500 192 Q N 3.741 123.236 119.800 -0.507 0.000 3.006 192 Q HA 0.069 4.415 4.340 0.011 0.000 0.260 192 Q C -1.167 174.544 176.000 -0.482 0.000 1.356 192 Q CA -0.402 55.176 55.803 -0.375 0.000 1.070 192 Q CB 0.165 28.735 28.738 -0.279 0.000 1.507 192 Q HN 0.444 nan 8.270 nan 0.000 0.568 193 Y N -0.723 119.267 120.300 -0.516 0.000 2.620 193 Y HA 0.194 4.751 4.550 0.011 0.000 0.330 193 Y C 0.192 176.026 175.900 -0.112 0.000 1.186 193 Y CA -0.216 57.508 58.100 -0.628 0.000 1.467 193 Y CB 0.224 38.275 38.460 -0.683 0.000 1.262 193 Y HN 0.491 nan 8.280 nan 0.000 0.550 194 F N 0.827 120.588 119.950 -0.315 0.000 1.765 194 F HA -0.156 4.378 4.527 0.012 0.000 0.251 194 F C 1.754 177.554 175.800 -0.000 0.000 1.269 194 F CA 0.960 58.840 58.000 -0.200 0.000 1.236 194 F CB -0.986 37.816 39.000 -0.331 0.000 2.076 194 F HN 0.405 nan 8.300 nan 0.000 0.106 195 S N 0.779 116.642 115.700 0.272 0.000 2.488 195 S HA -0.185 4.292 4.470 0.011 0.000 0.246 195 S C 1.417 176.098 174.600 0.134 0.000 0.992 195 S CA 1.551 59.855 58.200 0.173 0.000 0.963 195 S CB -0.991 62.370 63.200 0.269 0.000 0.754 195 S HN 0.560 nan 8.310 nan 0.000 0.519 196 Y N 1.002 121.222 120.300 -0.134 0.000 2.516 196 Y HA 0.303 4.860 4.550 0.011 0.000 0.291 196 Y C 1.857 177.679 175.900 -0.129 0.000 1.131 196 Y CA -0.684 57.337 58.100 -0.132 0.000 1.281 196 Y CB -0.508 37.826 38.460 -0.210 0.000 1.013 196 Y HN 0.328 nan 8.280 nan 0.000 0.554 197 I N -0.034 120.504 120.570 -0.054 0.000 2.368 197 I HA -0.080 4.096 4.170 0.011 0.000 0.238 197 I C -0.591 175.414 176.117 -0.187 0.000 1.076 197 I CA 0.352 61.577 61.300 -0.126 0.000 1.397 197 I CB -1.173 36.718 38.000 -0.181 0.000 1.141 197 I HN -0.049 nan 8.210 nan 0.000 0.430 198 P HA -0.074 nan 4.420 nan 0.000 0.222 198 P C 0.712 177.956 177.300 -0.093 0.000 1.147 198 P CA 1.379 64.383 63.100 -0.160 0.000 0.790 198 P CB -0.009 31.595 31.700 -0.161 0.000 0.780 199 N N -2.230 116.420 118.700 -0.083 0.000 2.273 199 N HA 0.134 4.880 4.740 0.011 0.000 0.192 199 N C 0.891 176.417 175.510 0.027 0.000 1.132 199 N CA 0.349 53.388 53.050 -0.018 0.000 0.887 199 N CB 0.815 39.284 38.487 -0.030 0.000 1.048 199 N HN 0.097 nan 8.380 nan 0.000 0.490 200 I N 0.249 120.778 120.570 -0.069 0.000 3.685 200 I HA 0.093 4.270 4.170 0.011 0.000 0.258 200 I C 1.855 177.822 176.117 -0.251 0.000 1.135 200 I CA 0.052 61.297 61.300 -0.092 0.000 1.436 200 I CB -0.545 37.409 38.000 -0.078 0.000 1.670 200 I HN -0.203 nan 8.210 nan 0.000 0.424 201 I N 1.701 122.176 120.570 -0.158 0.000 2.113 201 I HA -0.246 3.930 4.170 0.011 0.000 0.238 201 I C 2.731 178.658 176.117 -0.318 0.000 1.070 201 I CA 1.684 62.889 61.300 -0.158 0.000 1.332 201 I CB -1.026 36.971 38.000 -0.005 0.000 1.044 201 I HN 0.164 nan 8.210 nan 0.000 0.402 202 L N 0.444 121.448 121.223 -0.364 0.000 1.961 202 L HA -0.173 4.173 4.340 0.011 0.000 0.210 202 L C 0.078 176.439 176.870 -0.848 0.000 1.072 202 L CA 2.108 56.559 54.840 -0.648 0.000 0.749 202 L CB -2.313 39.383 42.059 -0.604 0.000 0.889 202 L HN 0.140 nan 8.230 nan 0.000 0.432 203 P HA -0.240 nan 4.420 nan 0.000 0.216 203 P C 1.918 178.805 177.300 -0.690 0.000 1.154 203 P CA 1.698 64.520 63.100 -0.463 0.000 0.865 203 P CB -0.077 31.472 31.700 -0.252 0.000 0.789 204 M N -1.654 117.402 119.600 -0.905 0.000 2.149 204 M HA -0.168 4.318 4.480 0.011 0.000 0.261 204 M C 1.972 177.958 176.300 -0.524 0.000 1.064 204 M CA 1.756 56.576 55.300 -0.801 0.000 1.102 204 M CB -0.602 31.625 32.600 -0.622 0.000 1.369 204 M HN -0.042 nan 8.290 nan 0.000 0.408 205 L N -1.163 119.706 121.223 -0.590 0.000 2.023 205 L HA -0.198 4.149 4.340 0.011 0.000 0.205 205 L C 2.254 178.551 176.870 -0.955 0.000 1.073 205 L CA 1.366 55.739 54.840 -0.779 0.000 0.745 205 L CB -0.697 40.957 42.059 -0.675 0.000 0.900 205 L HN 0.263 nan 8.230 nan 0.000 0.435 206 F N 0.784 120.368 119.950 -0.611 0.000 2.063 206 F HA -0.365 4.168 4.527 0.011 0.000 0.298 206 F C 2.585 178.166 175.800 -0.364 0.000 1.109 206 F CA 1.518 59.280 58.000 -0.396 0.000 1.212 206 F CB -0.531 38.357 39.000 -0.187 0.000 0.973 206 F HN 0.143 nan 8.300 nan 0.000 0.480 207 I N -0.765 119.735 120.570 -0.117 0.000 2.264 207 I HA -0.269 3.907 4.170 0.011 0.000 0.248 207 I C 2.267 178.236 176.117 -0.246 0.000 1.111 207 I CA 1.437 62.676 61.300 -0.102 0.000 1.382 207 I CB -0.716 37.279 38.000 -0.008 0.000 1.060 207 I HN 0.168 nan 8.210 nan 0.000 0.418 208 L N 0.270 121.206 121.223 -0.479 0.000 2.141 208 L HA -0.069 4.277 4.340 0.011 0.000 0.209 208 L C 2.108 178.373 176.870 -1.009 0.000 1.094 208 L CA 1.747 56.098 54.840 -0.814 0.000 0.763 208 L CB -0.582 40.899 42.059 -0.964 0.000 0.908 208 L HN 0.124 nan 8.230 nan 0.000 0.437 209 F N 0.010 119.569 119.950 -0.651 0.000 2.074 209 F HA -0.051 4.482 4.527 0.010 0.000 0.293 209 F C 2.421 178.035 175.800 -0.309 0.000 1.116 209 F CA 1.011 58.719 58.000 -0.487 0.000 1.212 209 F CB -1.290 37.662 39.000 -0.081 0.000 0.998 209 F HN -0.042 nan 8.300 nan 0.000 0.471 210 I N 0.242 120.803 120.570 -0.016 0.000 2.181 210 I HA -0.438 3.739 4.170 0.011 0.000 0.247 210 I C 2.719 178.763 176.117 -0.122 0.000 1.081 210 I CA 1.820 63.086 61.300 -0.057 0.000 1.340 210 I CB -0.967 37.001 38.000 -0.053 0.000 1.036 210 I HN 0.268 nan 8.210 nan 0.000 0.417 211 S N 1.961 117.502 115.700 -0.265 0.000 2.378 211 S HA -0.242 4.235 4.470 0.011 0.000 0.229 211 S C 1.355 175.816 174.600 -0.231 0.000 1.052 211 S CA 2.163 60.158 58.200 -0.341 0.000 1.084 211 S CB -0.647 62.084 63.200 -0.781 0.000 0.950 211 S HN 0.662 nan 8.310 nan 0.000 0.440 212 W N 0.880 121.987 121.300 -0.322 0.000 3.151 212 W HA 0.620 5.286 4.660 0.009 0.000 0.424 212 W C 1.272 177.555 176.519 -0.394 0.000 1.012 212 W CA -0.608 56.370 57.345 -0.610 0.000 2.018 212 W CB -1.565 27.546 29.460 -0.582 0.000 1.087 212 W HN 0.071 nan 8.180 nan 0.000 0.740 213 T N 1.089 115.687 114.554 0.072 0.000 3.035 213 T HA 0.057 4.414 4.350 0.011 0.000 0.268 213 T C 1.804 176.609 174.700 0.174 0.000 1.109 213 T CA 1.635 63.782 62.100 0.079 0.000 1.119 213 T CB -0.082 68.779 68.868 -0.012 0.000 0.900 213 T HN 0.307 nan 8.240 nan 0.000 0.503 214 A N -0.507 122.329 122.820 0.028 0.000 2.276 214 A HA 0.316 4.643 4.320 0.011 0.000 0.212 214 A C 1.476 179.211 177.584 0.252 0.000 1.230 214 A CA 0.079 52.171 52.037 0.092 0.000 0.844 214 A CB -0.845 18.169 19.000 0.024 0.000 0.860 214 A HN 0.663 nan 8.150 nan 0.000 0.486 215 F N -2.111 118.006 119.950 0.279 0.000 2.387 215 F HA -0.035 4.498 4.527 0.010 0.000 0.294 215 F C 1.527 177.293 175.800 -0.058 0.000 1.093 215 F CA -0.213 57.800 58.000 0.021 0.000 1.420 215 F CB 0.097 38.989 39.000 -0.178 0.000 1.086 215 F HN 0.455 nan 8.300 nan 0.000 0.531 216 W N 1.051 122.441 121.300 0.149 0.000 3.391 216 W HA 0.233 4.898 4.660 0.009 0.000 0.372 216 W C 0.522 177.076 176.519 0.058 0.000 1.171 216 W CA 0.057 57.447 57.345 0.075 0.000 1.862 216 W CB -0.023 29.466 29.460 0.049 0.000 1.048 216 W HN -0.183 nan 8.180 nan 0.000 0.726 217 S N -0.808 115.037 115.700 0.242 0.000 2.599 217 S HA 0.494 4.971 4.470 0.011 0.000 0.287 217 S C 0.661 175.338 174.600 0.130 0.000 1.105 217 S CA -0.278 58.021 58.200 0.166 0.000 0.899 217 S CB 1.989 65.278 63.200 0.149 0.000 1.100 217 S HN -0.046 nan 8.310 nan 0.000 0.482 218 T N 1.065 115.687 114.554 0.112 0.000 2.964 218 T HA 0.170 4.527 4.350 0.011 0.000 0.249 218 T C 0.575 175.363 174.700 0.147 0.000 1.000 218 T CA 0.256 62.420 62.100 0.107 0.000 0.992 218 T CB -0.081 68.831 68.868 0.073 0.000 1.087 218 T HN 0.749 nan 8.240 nan 0.000 0.489 219 S N 1.711 117.492 115.700 0.136 0.000 2.533 219 S HA 0.200 4.677 4.470 0.011 0.000 0.282 219 S C 0.645 175.362 174.600 0.194 0.000 1.304 219 S CA -0.636 57.656 58.200 0.154 0.000 1.063 219 S CB 0.515 63.776 63.200 0.102 0.000 0.881 219 S HN 0.276 nan 8.310 nan 0.000 0.493 220 Y N 2.522 122.863 120.300 0.068 0.000 2.184 220 Y HA -0.019 4.535 4.550 0.007 0.000 0.290 220 Y C 2.416 178.300 175.900 -0.027 0.000 1.129 220 Y CA 1.839 59.923 58.100 -0.027 0.000 1.144 220 Y CB -0.427 37.878 38.460 -0.258 0.000 0.995 220 Y HN 0.810 nan 8.280 nan 0.000 0.513 221 E N 0.575 120.804 120.200 0.049 0.000 2.114 221 E HA -0.233 4.123 4.350 0.011 0.000 0.199 221 E C 1.935 178.498 176.600 -0.061 0.000 1.008 221 E CA 1.572 57.957 56.400 -0.026 0.000 0.810 221 E CB -0.452 29.268 29.700 0.034 0.000 0.739 221 E HN 0.494 nan 8.360 nan 0.000 0.456 222 A N -0.311 122.498 122.820 -0.018 0.000 2.308 222 A HA 0.085 4.412 4.320 0.011 0.000 0.217 222 A C 1.586 179.155 177.584 -0.026 0.000 1.216 222 A CA 0.213 52.242 52.037 -0.014 0.000 0.864 222 A CB 0.005 19.016 19.000 0.018 0.000 0.902 222 A HN 0.094 nan 8.150 nan 0.000 0.499 223 N N -0.345 118.323 118.700 -0.053 0.000 2.409 223 N HA -0.033 4.713 4.740 0.011 0.000 0.174 223 N C 1.760 177.196 175.510 -0.124 0.000 1.037 223 N CA 1.500 54.521 53.050 -0.047 0.000 0.898 223 N CB 0.283 38.786 38.487 0.026 0.000 1.010 223 N HN 0.430 nan 8.380 nan 0.000 0.445 224 V N -2.416 117.349 119.914 -0.248 0.000 2.426 224 V HA 0.039 4.165 4.120 0.011 0.000 0.242 224 V C 1.826 177.849 176.094 -0.118 0.000 1.036 224 V CA 1.345 63.507 62.300 -0.229 0.000 1.044 224 V CB -1.257 30.338 31.823 -0.380 0.000 0.688 224 V HN -0.008 nan 8.190 nan 0.000 0.462 225 T N 1.186 115.676 114.554 -0.107 0.000 2.946 225 T HA -0.106 4.251 4.350 0.011 0.000 0.270 225 T C 1.562 176.240 174.700 -0.036 0.000 1.129 225 T CA 1.993 64.059 62.100 -0.056 0.000 1.103 225 T CB -0.318 68.524 68.868 -0.042 0.000 0.839 225 T HN 0.332 nan 8.240 nan 0.000 0.544 226 L N -0.052 121.145 121.223 -0.043 0.000 2.370 226 L HA 0.135 4.481 4.340 0.011 0.000 0.191 226 L C 2.475 179.334 176.870 -0.020 0.000 1.203 226 L CA 0.853 55.676 54.840 -0.028 0.000 0.825 226 L CB -0.800 41.243 42.059 -0.026 0.000 1.048 226 L HN 0.060 nan 8.230 nan 0.000 0.487 227 V N -0.088 119.811 119.914 -0.025 0.000 2.469 227 V HA -0.235 3.891 4.120 0.011 0.000 0.251 227 V C 2.519 178.662 176.094 0.082 0.000 1.064 227 V CA 1.216 63.514 62.300 -0.003 0.000 1.066 227 V CB -0.353 31.475 31.823 0.008 0.000 0.667 227 V HN 0.243 nan 8.190 nan 0.000 0.461 228 V N -0.729 119.211 119.914 0.044 0.000 2.302 228 V HA -0.181 3.946 4.120 0.011 0.000 0.243 228 V C 2.554 178.680 176.094 0.054 0.000 1.036 228 V CA 2.114 64.449 62.300 0.058 0.000 1.020 228 V CB -0.410 31.422 31.823 0.015 0.000 0.657 228 V HN 0.534 nan 8.190 nan 0.000 0.453 229 S N 0.348 116.065 115.700 0.028 0.000 2.402 229 S HA -0.231 4.246 4.470 0.011 0.000 0.233 229 S C 2.068 176.697 174.600 0.048 0.000 1.030 229 S CA 2.102 60.317 58.200 0.025 0.000 1.003 229 S CB -0.381 62.824 63.200 0.009 0.000 0.813 229 S HN 0.896 nan 8.310 nan 0.000 0.477 230 T N 0.162 114.770 114.554 0.089 0.000 2.896 230 T HA 0.087 4.443 4.350 0.011 0.000 0.263 230 T C 1.704 176.506 174.700 0.170 0.000 1.050 230 T CA 0.649 62.839 62.100 0.151 0.000 1.140 230 T CB -0.453 68.512 68.868 0.162 0.000 0.877 230 T HN 0.243 nan 8.240 nan 0.000 0.457 231 L N 1.047 122.358 121.223 0.148 0.000 2.079 231 L HA 0.120 4.466 4.340 0.011 0.000 0.210 231 L C 2.212 178.966 176.870 -0.193 0.000 1.081 231 L CA 1.247 55.917 54.840 -0.282 0.000 0.752 231 L CB -0.771 41.230 42.059 -0.096 0.000 0.896 231 L HN 0.300 nan 8.230 nan 0.000 0.433 232 I N -0.549 119.993 120.570 -0.047 0.000 2.099 232 I HA -0.349 3.827 4.170 0.011 0.000 0.239 232 I C 2.609 178.716 176.117 -0.017 0.000 1.066 232 I CA 1.355 62.641 61.300 -0.025 0.000 1.324 232 I CB -0.663 37.334 38.000 -0.004 0.000 1.037 232 I HN 0.375 nan 8.210 nan 0.000 0.401 233 A N -0.074 122.759 122.820 0.022 0.000 1.971 233 A HA -0.368 3.959 4.320 0.011 0.000 0.222 233 A C 2.111 179.793 177.584 0.163 0.000 1.182 233 A CA 2.519 54.608 52.037 0.087 0.000 0.649 233 A CB -1.199 17.891 19.000 0.150 0.000 0.818 233 A HN 0.578 nan 8.150 nan 0.000 0.458 234 H N -0.294 118.730 119.070 -0.076 0.000 2.321 234 H HA -0.057 4.506 4.556 0.011 0.000 0.300 234 H C 1.785 177.042 175.328 -0.118 0.000 1.087 234 H CA 2.091 58.034 56.048 -0.175 0.000 1.319 234 H CB -0.259 29.115 29.762 -0.647 0.000 1.379 234 H HN 0.468 nan 8.280 nan 0.000 0.501 235 I N 0.164 120.692 120.570 -0.071 0.000 2.264 235 I HA -0.313 3.864 4.170 0.011 0.000 0.248 235 I C 2.698 178.780 176.117 -0.058 0.000 1.111 235 I CA 1.115 62.411 61.300 -0.007 0.000 1.382 235 I CB -0.500 37.523 38.000 0.038 0.000 1.060 235 I HN 0.399 nan 8.210 nan 0.000 0.418 236 A N 0.524 123.283 122.820 -0.100 0.000 1.978 236 A HA -0.190 4.137 4.320 0.011 0.000 0.220 236 A C 2.073 179.455 177.584 -0.336 0.000 1.170 236 A CA 1.632 53.538 52.037 -0.218 0.000 0.636 236 A CB -0.865 17.967 19.000 -0.280 0.000 0.810 236 A HN 0.376 nan 8.150 nan 0.000 0.448 237 F N -0.528 119.308 119.950 -0.190 0.000 2.219 237 F HA -0.023 4.510 4.527 0.010 0.000 0.294 237 F C 2.187 177.852 175.800 -0.225 0.000 1.086 237 F CA 1.222 59.087 58.000 -0.225 0.000 1.330 237 F CB -0.520 38.306 39.000 -0.290 0.000 1.047 237 F HN 0.307 nan 8.300 nan 0.000 0.495 238 N N 0.937 119.581 118.700 -0.094 0.000 2.094 238 N HA -0.208 4.538 4.740 0.011 0.000 0.191 238 N C 1.732 177.226 175.510 -0.027 0.000 1.023 238 N CA 1.512 54.538 53.050 -0.039 0.000 0.857 238 N CB -0.299 38.249 38.487 0.102 0.000 1.013 238 N HN 0.244 nan 8.380 nan 0.000 0.426 239 I N -0.480 120.061 120.570 -0.048 0.000 2.353 239 I HA -0.148 4.028 4.170 0.011 0.000 0.248 239 I C 1.930 177.994 176.117 -0.088 0.000 1.119 239 I CA 0.336 61.598 61.300 -0.063 0.000 1.417 239 I CB -0.069 37.892 38.000 -0.065 0.000 1.078 239 I HN 0.252 nan 8.210 nan 0.000 0.421 240 L N -0.125 121.029 121.223 -0.116 0.000 2.083 240 L HA -0.170 4.177 4.340 0.011 0.000 0.209 240 L C 2.206 179.021 176.870 -0.092 0.000 1.083 240 L CA 1.768 56.533 54.840 -0.125 0.000 0.752 240 L CB -0.243 41.709 42.059 -0.179 0.000 0.899 240 L HN -0.013 nan 8.230 nan 0.000 0.433 241 V N -0.820 119.054 119.914 -0.067 0.000 2.446 241 V HA -0.154 3.972 4.120 0.011 0.000 0.244 241 V C 2.392 178.413 176.094 -0.121 0.000 1.039 241 V CA 1.473 63.736 62.300 -0.062 0.000 1.045 241 V CB -0.289 31.532 31.823 -0.004 0.000 0.681 241 V HN 0.522 nan 8.190 nan 0.000 0.459 242 E N -0.440 119.696 120.200 -0.106 0.000 2.401 242 E HA -0.190 4.167 4.350 0.011 0.000 0.199 242 E C 2.034 178.546 176.600 -0.147 0.000 1.023 242 E CA 1.349 57.670 56.400 -0.133 0.000 0.859 242 E CB 0.129 29.775 29.700 -0.089 0.000 0.780 242 E HN 0.536 nan 8.360 nan 0.000 0.523 243 T N 0.188 114.668 114.554 -0.124 0.000 2.901 243 T HA 0.037 4.393 4.350 0.011 0.000 0.252 243 T C 1.116 175.749 174.700 -0.112 0.000 1.035 243 T CA 0.287 62.323 62.100 -0.107 0.000 1.142 243 T CB 0.031 68.849 68.868 -0.085 0.000 0.869 243 T HN 0.122 nan 8.240 nan 0.000 0.442 244 N N 1.702 120.335 118.700 -0.112 0.000 2.623 244 N HA 0.214 4.961 4.740 0.011 0.000 0.263 244 N C -1.252 174.147 175.510 -0.185 0.000 1.218 244 N CA 0.135 53.134 53.050 -0.085 0.000 0.949 244 N CB 0.178 38.656 38.487 -0.014 0.000 1.270 244 N HN 0.166 nan 8.380 nan 0.000 0.507 245 L N 0.821 121.874 121.223 -0.282 0.000 2.592 245 L HA 0.407 4.753 4.340 0.011 0.000 0.258 245 L C -2.356 174.266 176.870 -0.414 0.000 0.926 245 L CA -1.592 52.939 54.840 -0.514 0.000 0.885 245 L CB 2.541 44.192 42.059 -0.681 0.000 1.380 245 L HN -0.029 nan 8.230 nan 0.000 0.415 246 P HA 0.254 nan 4.420 nan 0.000 0.277 246 P C -1.063 176.090 177.300 -0.246 0.000 1.271 246 P CA -0.589 62.356 63.100 -0.258 0.000 0.795 246 P CB 0.688 32.302 31.700 -0.144 0.000 1.101 247 K N 1.087 121.403 120.400 -0.140 0.000 2.155 247 K HA 0.136 4.463 4.320 0.011 0.000 0.240 247 K C 0.313 176.848 176.600 -0.108 0.000 1.193 247 K CA 0.113 56.322 56.287 -0.129 0.000 1.104 247 K CB -1.286 31.165 32.500 -0.082 0.000 1.558 247 K HN 0.529 nan 8.250 nan 0.000 0.313 248 T N -0.118 114.311 114.554 -0.209 0.000 2.905 248 T HA 0.041 4.398 4.350 0.011 0.000 0.299 248 T C -1.071 173.518 174.700 -0.184 0.000 1.024 248 T CA -0.855 61.058 62.100 -0.312 0.000 1.151 248 T CB 0.517 68.846 68.868 -0.899 0.000 0.987 248 T HN 0.263 nan 8.240 nan 0.000 0.535 249 P HA 0.156 nan 4.420 nan 0.000 0.257 249 P C -0.410 176.992 177.300 0.170 0.000 1.281 249 P CA 0.045 63.209 63.100 0.106 0.000 0.826 249 P CB -0.244 31.552 31.700 0.160 0.000 1.237 250 Y N -2.147 118.167 120.300 0.023 0.000 2.773 250 Y HA 0.779 5.336 4.550 0.011 0.000 0.323 250 Y C -0.212 175.712 175.900 0.041 0.000 1.183 250 Y CA -2.577 55.540 58.100 0.028 0.000 1.144 250 Y CB 0.109 38.585 38.460 0.027 0.000 1.340 250 Y HN -0.347 nan 8.280 nan 0.000 0.531 251 M N 2.224 121.911 119.600 0.145 0.000 2.205 251 M HA 0.440 4.927 4.480 0.011 0.000 0.344 251 M C -0.692 175.739 176.300 0.217 0.000 1.085 251 M CA -0.256 55.105 55.300 0.101 0.000 1.001 251 M CB 1.317 34.029 32.600 0.187 0.000 1.626 251 M HN 0.870 nan 8.290 nan 0.000 0.442 252 T N 2.481 117.121 114.554 0.144 0.000 2.802 252 T HA 0.061 4.418 4.350 0.011 0.000 0.305 252 T C 0.543 175.637 174.700 0.656 0.000 1.053 252 T CA -0.218 62.077 62.100 0.324 0.000 1.058 252 T CB 0.369 69.345 68.868 0.180 0.000 0.988 252 T HN 0.708 nan 8.240 nan 0.000 0.539 253 Y N 1.503 122.228 120.300 0.707 0.000 2.206 253 Y HA -0.048 4.509 4.550 0.011 0.000 0.292 253 Y C 2.648 178.788 175.900 0.400 0.000 1.123 253 Y CA 1.913 60.476 58.100 0.771 0.000 1.142 253 Y CB -0.956 38.033 38.460 0.882 0.000 1.006 253 Y HN 0.763 nan 8.280 nan 0.000 0.518 254 T N -1.871 112.907 114.554 0.373 0.000 3.035 254 T HA 0.045 4.401 4.350 0.011 0.000 0.268 254 T C 2.019 176.799 174.700 0.134 0.000 1.109 254 T CA 0.770 62.983 62.100 0.187 0.000 1.119 254 T CB -0.704 68.385 68.868 0.368 0.000 0.900 254 T HN 0.450 nan 8.240 nan 0.000 0.503 255 G N 0.956 109.856 108.800 0.166 0.000 2.464 255 G HA2 0.241 4.208 3.960 0.011 0.000 0.217 255 G HA3 0.241 4.208 3.960 0.011 0.000 0.217 255 G C 1.630 176.614 174.900 0.140 0.000 1.138 255 G CA 0.493 45.662 45.100 0.116 0.000 0.793 255 G HN 0.611 nan 8.290 nan 0.000 0.539 256 A N 1.746 124.634 122.820 0.113 0.000 1.823 256 A HA 0.066 4.392 4.320 0.011 0.000 0.214 256 A C 2.363 179.966 177.584 0.031 0.000 1.225 256 A CA 1.416 53.489 52.037 0.061 0.000 0.604 256 A CB -0.665 18.257 19.000 -0.131 0.000 0.878 256 A HN 0.713 nan 8.150 nan 0.000 0.450 257 I N -2.292 118.176 120.570 -0.169 0.000 2.850 257 I HA -0.088 4.089 4.170 0.011 0.000 0.266 257 I C 1.919 178.049 176.117 0.023 0.000 1.257 257 I CA 1.414 62.617 61.300 -0.161 0.000 1.465 257 I CB -0.101 37.699 38.000 -0.332 0.000 1.091 257 I HN 0.338 nan 8.210 nan 0.000 0.467 258 I N -0.255 120.383 120.570 0.113 0.000 2.876 258 I HA -0.120 4.057 4.170 0.011 0.000 0.264 258 I C 1.973 178.371 176.117 0.468 0.000 1.204 258 I CA 0.739 62.183 61.300 0.241 0.000 1.485 258 I CB 0.129 38.231 38.000 0.170 0.000 1.103 258 I HN 0.380 nan 8.210 nan 0.000 0.446 259 F N 0.052 120.135 119.950 0.222 0.000 2.505 259 F HA 0.044 4.578 4.527 0.012 0.000 0.289 259 F C 2.121 178.043 175.800 0.203 0.000 1.101 259 F CA 0.601 58.754 58.000 0.256 0.000 1.446 259 F CB -0.015 39.037 39.000 0.087 0.000 1.123 259 F HN -0.122 nan 8.300 nan 0.000 0.564 260 M N 0.153 119.816 119.600 0.105 0.000 2.149 260 M HA -0.182 4.304 4.480 0.011 0.000 0.261 260 M C 1.848 178.114 176.300 -0.058 0.000 1.064 260 M CA 1.560 56.845 55.300 -0.025 0.000 1.102 260 M CB -0.341 32.218 32.600 -0.068 0.000 1.369 260 M HN 0.169 nan 8.290 nan 0.000 0.408 261 I N 0.011 120.570 120.570 -0.018 0.000 2.163 261 I HA -0.303 3.873 4.170 0.011 0.000 0.243 261 I C 2.155 178.234 176.117 -0.064 0.000 1.085 261 I CA 1.593 62.845 61.300 -0.080 0.000 1.347 261 I CB -1.831 36.069 38.000 -0.168 0.000 1.044 261 I HN 0.299 nan 8.210 nan 0.000 0.408 262 Y N 0.294 120.466 120.300 -0.214 0.000 2.181 262 Y HA -0.285 4.272 4.550 0.011 0.000 0.284 262 Y C 2.402 178.287 175.900 -0.025 0.000 1.179 262 Y CA 1.101 59.070 58.100 -0.218 0.000 1.179 262 Y CB -0.391 37.904 38.460 -0.276 0.000 0.973 262 Y HN 0.085 nan 8.280 nan 0.000 0.519 263 L N -1.549 119.746 121.223 0.121 0.000 1.994 263 L HA -0.226 4.120 4.340 0.011 0.000 0.208 263 L C 1.959 179.043 176.870 0.357 0.000 1.071 263 L CA 1.624 56.606 54.840 0.237 0.000 0.745 263 L CB -1.687 40.505 42.059 0.223 0.000 0.892 263 L HN 0.142 nan 8.230 nan 0.000 0.431 264 F N -1.899 118.074 119.950 0.038 0.000 2.605 264 F HA -0.189 4.345 4.527 0.011 0.000 0.296 264 F C 1.958 177.715 175.800 -0.072 0.000 1.146 264 F CA 0.532 58.486 58.000 -0.077 0.000 1.478 264 F CB -0.942 38.025 39.000 -0.055 0.000 1.107 264 F HN 0.111 nan 8.300 nan 0.000 0.600 265 Y N -3.227 117.136 120.300 0.106 0.000 2.522 265 Y HA 0.018 4.575 4.550 0.011 0.000 0.277 265 Y C 2.132 178.141 175.900 0.183 0.000 1.104 265 Y CA 0.136 58.279 58.100 0.072 0.000 1.260 265 Y CB -0.548 37.878 38.460 -0.056 0.000 1.151 265 Y HN -0.019 nan 8.280 nan 0.000 0.539 266 F N 0.411 120.487 119.950 0.211 0.000 2.098 266 F HA -0.150 4.384 4.527 0.012 0.000 0.294 266 F C 2.410 178.307 175.800 0.162 0.000 1.107 266 F CA 1.640 59.736 58.000 0.160 0.000 1.234 266 F CB -0.731 38.340 39.000 0.119 0.000 1.002 266 F HN -0.113 nan 8.300 nan 0.000 0.472 267 V N -0.803 119.206 119.914 0.159 0.000 2.626 267 V HA -0.069 4.058 4.120 0.011 0.000 0.252 267 V C 2.364 178.675 176.094 0.361 0.000 1.067 267 V CA 1.396 63.779 62.300 0.139 0.000 1.081 267 V CB -1.927 29.970 31.823 0.123 0.000 0.686 267 V HN 0.333 nan 8.190 nan 0.000 0.468 268 A N 0.517 123.594 122.820 0.429 0.000 1.865 268 A HA -0.131 4.196 4.320 0.011 0.000 0.217 268 A C 2.427 180.214 177.584 0.337 0.000 1.191 268 A CA 2.415 54.832 52.037 0.633 0.000 0.623 268 A CB -1.049 18.199 19.000 0.413 0.000 0.826 268 A HN 0.457 nan 8.150 nan 0.000 0.444 269 V N 0.211 120.230 119.914 0.175 0.000 2.427 269 V HA -0.206 3.921 4.120 0.011 0.000 0.248 269 V C 2.418 178.534 176.094 0.037 0.000 1.051 269 V CA 1.514 63.866 62.300 0.087 0.000 1.048 269 V CB -0.568 31.284 31.823 0.049 0.000 0.666 269 V HN 0.500 nan 8.190 nan 0.000 0.456 270 I N 0.012 120.550 120.570 -0.054 0.000 2.127 270 I HA -0.216 3.961 4.170 0.011 0.000 0.241 270 I C 2.606 178.747 176.117 0.040 0.000 1.075 270 I CA 1.679 62.939 61.300 -0.067 0.000 1.334 270 I CB -1.158 36.768 38.000 -0.124 0.000 1.040 270 I HN 0.447 nan 8.210 nan 0.000 0.405 271 E N 1.099 121.352 120.200 0.090 0.000 2.021 271 E HA -0.217 4.140 4.350 0.011 0.000 0.200 271 E C 2.277 178.946 176.600 0.115 0.000 1.015 271 E CA 2.825 59.256 56.400 0.052 0.000 0.824 271 E CB -0.360 29.324 29.700 -0.027 0.000 0.762 271 E HN 0.345 nan 8.360 nan 0.000 0.454 272 V N -0.392 119.645 119.914 0.204 0.000 2.380 272 V HA -0.247 3.879 4.120 0.011 0.000 0.251 272 V C 2.374 178.658 176.094 0.316 0.000 1.063 272 V CA 2.556 65.005 62.300 0.248 0.000 1.055 272 V CB -1.512 30.442 31.823 0.219 0.000 0.657 272 V HN 0.146 nan 8.190 nan 0.000 0.455 273 T N -0.020 114.699 114.554 0.276 0.000 2.708 273 T HA -0.116 4.240 4.350 0.011 0.000 0.266 273 T C 1.983 176.763 174.700 0.133 0.000 1.037 273 T CA 1.855 64.109 62.100 0.257 0.000 1.146 273 T CB -0.283 68.682 68.868 0.161 0.000 0.865 273 T HN 0.341 nan 8.240 nan 0.000 0.435 274 V N 1.555 121.528 119.914 0.099 0.000 2.295 274 V HA -0.107 4.019 4.120 0.011 0.000 0.246 274 V C 2.329 178.461 176.094 0.064 0.000 1.049 274 V CA 1.498 63.842 62.300 0.073 0.000 1.024 274 V CB -0.503 31.338 31.823 0.031 0.000 0.648 274 V HN 0.520 nan 8.190 nan 0.000 0.447 275 Q N -1.371 118.466 119.800 0.062 0.000 2.536 275 Q HA -0.210 4.137 4.340 0.011 0.000 0.207 275 Q C 1.168 177.226 176.000 0.097 0.000 0.940 275 Q CA 1.149 56.982 55.803 0.050 0.000 1.020 275 Q CB -0.122 28.650 28.738 0.057 0.000 1.019 275 Q HN 0.869 nan 8.270 nan 0.000 0.554 276 H N -1.899 117.139 119.070 -0.053 0.000 1.837 276 H HA 0.034 4.595 4.556 0.007 0.000 0.168 276 H C -0.467 174.818 175.328 -0.072 0.000 0.966 276 H CA -0.149 55.819 56.048 -0.133 0.000 1.037 276 H CB 0.043 29.562 29.762 -0.405 0.000 1.008 276 H HN 0.245 nan 8.280 nan 0.000 0.340 277 Y N 1.507 121.770 120.300 -0.060 0.000 3.267 277 Y HA 0.234 4.790 4.550 0.009 0.000 0.381 277 Y C 0.160 176.011 175.900 -0.082 0.000 1.023 277 Y CA 0.389 58.440 58.100 -0.083 0.000 2.048 277 Y CB -0.322 38.115 38.460 -0.038 0.000 2.239 277 Y HN 0.379 nan 8.280 nan 0.000 0.410 278 L N 0.128 121.261 121.223 -0.151 0.000 4.747 278 L HA 0.172 4.519 4.340 0.011 0.000 0.474 278 L C 0.557 177.330 176.870 -0.161 0.000 0.968 278 L CA 0.229 54.978 54.840 -0.153 0.000 1.822 278 L CB 0.144 42.160 42.059 -0.072 0.000 1.767 278 L HN 0.099 nan 8.230 nan 0.000 0.617 279 K N -0.769 119.514 120.400 -0.195 0.000 2.483 279 K HA 0.275 4.601 4.320 0.011 0.000 0.206 279 K C 0.972 177.422 176.600 -0.251 0.000 1.086 279 K CA 0.900 57.075 56.287 -0.186 0.000 1.052 279 K CB 0.997 33.414 32.500 -0.139 0.000 0.904 279 K HN 0.203 nan 8.250 nan 0.000 0.557 280 V N -2.169 117.561 119.914 -0.307 0.000 3.570 280 V HA 0.271 4.398 4.120 0.011 0.000 0.257 280 V C 0.138 176.084 176.094 -0.247 0.000 1.272 280 V CA -0.233 61.900 62.300 -0.279 0.000 1.079 280 V CB 0.388 32.023 31.823 -0.313 0.000 0.829 280 V HN 0.002 nan 8.190 nan 0.000 0.454 281 E N 2.198 122.212 120.200 -0.310 0.000 2.070 281 E HA 0.285 4.641 4.350 0.011 0.000 0.282 281 E C -0.013 176.469 176.600 -0.196 0.000 1.104 281 E CA 0.001 56.231 56.400 -0.285 0.000 0.876 281 E CB 1.346 30.822 29.700 -0.373 0.000 1.055 281 E HN 0.360 nan 8.360 nan 0.000 0.401 282 S N 3.268 118.878 115.700 -0.150 0.000 3.800 282 S HA -0.095 4.381 4.470 0.011 0.000 0.174 282 S C 0.717 175.254 174.600 -0.105 0.000 1.061 282 S CA 0.528 58.658 58.200 -0.116 0.000 0.993 282 S CB -0.469 62.676 63.200 -0.091 0.000 1.535 282 S HN 0.399 nan 8.310 nan 0.000 0.457 283 Q N 0.942 120.672 119.800 -0.116 0.000 2.318 283 Q HA 0.210 4.557 4.340 0.011 0.000 0.371 283 Q C -2.277 173.666 176.000 -0.094 0.000 0.896 283 Q CA -1.699 54.044 55.803 -0.100 0.000 1.134 283 Q CB 0.522 29.196 28.738 -0.106 0.000 1.329 283 Q HN 0.228 nan 8.270 nan 0.000 0.413 284 P HA -0.065 nan 4.420 nan 0.000 0.236 284 P C 0.836 178.090 177.300 -0.075 0.000 1.172 284 P CA 0.848 63.900 63.100 -0.080 0.000 0.759 284 P CB 0.160 31.817 31.700 -0.071 0.000 0.843 285 A N 0.317 123.093 122.820 -0.073 0.000 1.859 285 A HA -0.276 4.051 4.320 0.011 0.000 0.217 285 A C 2.398 179.936 177.584 -0.078 0.000 1.198 285 A CA 2.113 54.108 52.037 -0.070 0.000 0.629 285 A CB -1.022 17.939 19.000 -0.065 0.000 0.830 285 A HN 0.051 nan 8.150 nan 0.000 0.446 286 R N -0.685 119.766 120.500 -0.081 0.000 2.062 286 R HA 0.140 4.486 4.340 0.011 0.000 0.229 286 R C 2.334 178.575 176.300 -0.098 0.000 1.128 286 R CA 1.462 57.510 56.100 -0.087 0.000 0.960 286 R CB -0.839 29.413 30.300 -0.081 0.000 0.855 286 R HN 0.479 nan 8.270 nan 0.000 0.432 287 A N 0.656 123.420 122.820 -0.092 0.000 1.862 287 A HA -0.198 4.129 4.320 0.011 0.000 0.214 287 A C 2.090 179.607 177.584 -0.112 0.000 1.228 287 A CA 2.162 54.144 52.037 -0.091 0.000 0.665 287 A CB -1.524 17.431 19.000 -0.076 0.000 0.845 287 A HN 0.437 nan 8.150 nan 0.000 0.459 288 A N -1.238 121.520 122.820 -0.104 0.000 2.276 288 A HA 0.184 4.511 4.320 0.011 0.000 0.205 288 A C 2.003 179.497 177.584 -0.149 0.000 1.234 288 A CA 1.605 53.567 52.037 -0.126 0.000 0.797 288 A CB -0.644 18.296 19.000 -0.099 0.000 0.769 288 A HN 0.527 nan 8.150 nan 0.000 0.491 289 S N -0.892 114.721 115.700 -0.145 0.000 2.444 289 S HA 0.104 4.580 4.470 0.011 0.000 0.223 289 S C 1.820 176.301 174.600 -0.198 0.000 1.054 289 S CA 0.486 58.594 58.200 -0.154 0.000 0.947 289 S CB -0.267 62.860 63.200 -0.122 0.000 0.850 289 S HN 0.511 nan 8.310 nan 0.000 0.527 290 I N 1.622 122.075 120.570 -0.194 0.000 2.099 290 I HA -0.211 3.966 4.170 0.011 0.000 0.239 290 I C 2.403 178.302 176.117 -0.363 0.000 1.066 290 I CA 1.676 62.828 61.300 -0.247 0.000 1.324 290 I CB -0.903 36.977 38.000 -0.199 0.000 1.037 290 I HN 0.344 nan 8.210 nan 0.000 0.401 291 T N 0.406 114.764 114.554 -0.326 0.000 2.685 291 T HA -0.251 4.106 4.350 0.011 0.000 0.268 291 T C 2.054 176.440 174.700 -0.522 0.000 1.034 291 T CA 1.225 63.082 62.100 -0.405 0.000 1.149 291 T CB -0.322 68.411 68.868 -0.226 0.000 0.860 291 T HN 0.172 nan 8.240 nan 0.000 0.449 292 R N 0.989 121.244 120.500 -0.408 0.000 2.120 292 R HA 0.098 4.445 4.340 0.011 0.000 0.234 292 R C 2.462 178.493 176.300 -0.448 0.000 1.123 292 R CA 1.503 57.352 56.100 -0.419 0.000 0.975 292 R CB -0.876 29.254 30.300 -0.283 0.000 0.866 292 R HN 0.482 nan 8.270 nan 0.000 0.446 293 A N -0.490 122.073 122.820 -0.429 0.000 1.855 293 A HA -0.032 4.295 4.320 0.011 0.000 0.213 293 A C 2.265 179.524 177.584 -0.542 0.000 1.195 293 A CA 1.310 53.110 52.037 -0.395 0.000 0.610 293 A CB -0.570 18.242 19.000 -0.313 0.000 0.837 293 A HN 0.312 nan 8.150 nan 0.000 0.444 294 S N 0.202 115.413 115.700 -0.815 0.000 2.400 294 S HA -0.251 4.225 4.470 0.011 0.000 0.234 294 S C 1.832 175.784 174.600 -1.079 0.000 1.049 294 S CA 1.703 59.111 58.200 -1.319 0.000 1.039 294 S CB -0.455 61.409 63.200 -2.225 0.000 0.856 294 S HN 0.594 nan 8.310 nan 0.000 0.465 295 R N -0.071 119.921 120.500 -0.847 0.000 2.316 295 R HA -0.020 4.327 4.340 0.011 0.000 0.232 295 R C 1.164 177.347 176.300 -0.195 0.000 1.137 295 R CA 0.782 56.594 56.100 -0.479 0.000 1.012 295 R CB -0.155 29.621 30.300 -0.874 0.000 0.859 295 R HN 0.371 nan 8.270 nan 0.000 0.474 296 I N -1.721 118.693 120.570 -0.259 0.000 3.878 296 I HA 0.108 4.285 4.170 0.011 0.000 0.273 296 I C 2.153 178.208 176.117 -0.103 0.000 1.165 296 I CA 0.551 61.771 61.300 -0.133 0.000 1.360 296 I CB -1.224 36.709 38.000 -0.111 0.000 1.539 296 I HN -0.018 nan 8.210 nan 0.000 0.447 297 A N 1.367 124.099 122.820 -0.148 0.000 1.915 297 A HA -0.263 4.064 4.320 0.011 0.000 0.220 297 A C 2.300 179.969 177.584 0.143 0.000 1.198 297 A CA 1.951 53.969 52.037 -0.032 0.000 0.647 297 A CB -1.187 17.756 19.000 -0.096 0.000 0.825 297 A HN 0.361 nan 8.150 nan 0.000 0.456 298 F N -0.069 119.718 119.950 -0.272 0.000 2.014 298 F HA -0.106 4.428 4.527 0.012 0.000 0.295 298 F C -0.126 175.559 175.800 -0.191 0.000 1.145 298 F CA 1.249 59.046 58.000 -0.339 0.000 1.178 298 F CB -1.185 37.483 39.000 -0.552 0.000 0.972 298 F HN 0.180 nan 8.300 nan 0.000 0.476 299 P HA -0.136 nan 4.420 nan 0.000 0.221 299 P C 1.466 178.947 177.300 0.302 0.000 1.145 299 P CA 1.125 64.286 63.100 0.101 0.000 0.795 299 P CB -0.023 31.660 31.700 -0.028 0.000 0.775 300 V N -1.015 119.017 119.914 0.196 0.000 2.379 300 V HA -0.132 3.995 4.120 0.011 0.000 0.243 300 V C 2.424 178.662 176.094 0.241 0.000 1.035 300 V CA 1.259 63.669 62.300 0.183 0.000 1.035 300 V CB -1.024 30.855 31.823 0.094 0.000 0.673 300 V HN -0.077 nan 8.190 nan 0.000 0.457 301 V N -0.125 119.948 119.914 0.265 0.000 2.324 301 V HA -0.312 3.815 4.120 0.011 0.000 0.250 301 V C 2.133 178.541 176.094 0.523 0.000 1.060 301 V CA 2.587 65.072 62.300 0.310 0.000 1.042 301 V CB -0.736 31.208 31.823 0.203 0.000 0.650 301 V HN 0.541 nan 8.190 nan 0.000 0.450 302 F N 0.304 120.630 119.950 0.627 0.000 1.988 302 F HA -0.241 4.293 4.527 0.012 0.000 0.296 302 F C 2.235 178.156 175.800 0.203 0.000 1.178 302 F CA 2.193 60.462 58.000 0.447 0.000 1.174 302 F CB -0.739 38.630 39.000 0.615 0.000 0.963 302 F HN 0.054 nan 8.300 nan 0.000 0.489 303 L N -0.320 121.085 121.223 0.303 0.000 2.137 303 L HA -0.254 4.093 4.340 0.011 0.000 0.213 303 L C 2.193 179.069 176.870 0.010 0.000 1.085 303 L CA 1.277 56.179 54.840 0.103 0.000 0.760 303 L CB -0.481 41.705 42.059 0.212 0.000 0.893 303 L HN 0.371 nan 8.230 nan 0.000 0.434 304 L N -0.448 120.816 121.223 0.068 0.000 2.005 304 L HA -0.105 4.242 4.340 0.011 0.000 0.207 304 L C 2.623 179.489 176.870 -0.006 0.000 1.072 304 L CA 1.969 56.833 54.840 0.039 0.000 0.744 304 L CB -0.722 41.384 42.059 0.077 0.000 0.895 304 L HN 0.282 nan 8.230 nan 0.000 0.433 305 A N -1.135 121.681 122.820 -0.007 0.000 2.015 305 A HA -0.192 4.134 4.320 0.011 0.000 0.219 305 A C 2.051 179.530 177.584 -0.174 0.000 1.163 305 A CA 1.819 53.827 52.037 -0.049 0.000 0.646 305 A CB -0.743 18.268 19.000 0.018 0.000 0.806 305 A HN 0.538 nan 8.150 nan 0.000 0.448 306 N N -0.503 118.007 118.700 -0.316 0.000 2.270 306 N HA 0.028 4.774 4.740 0.011 0.000 0.181 306 N C 1.436 176.862 175.510 -0.140 0.000 1.016 306 N CA 0.990 53.844 53.050 -0.327 0.000 0.870 306 N CB -0.228 37.962 38.487 -0.495 0.000 0.979 306 N HN 0.505 nan 8.380 nan 0.000 0.431 307 I N 0.187 120.704 120.570 -0.088 0.000 2.286 307 I HA -0.168 4.008 4.170 0.011 0.000 0.245 307 I C 1.389 177.528 176.117 0.037 0.000 1.104 307 I CA 0.504 61.792 61.300 -0.020 0.000 1.397 307 I CB -0.002 37.984 38.000 -0.022 0.000 1.072 307 I HN 0.128 nan 8.210 nan 0.000 0.417 308 I N -0.105 120.471 120.570 0.011 0.000 2.179 308 I HA -0.268 3.908 4.170 0.011 0.000 0.242 308 I C 2.453 178.631 176.117 0.101 0.000 1.088 308 I CA 1.596 62.929 61.300 0.055 0.000 1.357 308 I CB -1.225 36.792 38.000 0.028 0.000 1.051 308 I HN 0.218 nan 8.210 nan 0.000 0.409 309 L N 1.018 122.246 121.223 0.008 0.000 2.023 309 L HA -0.045 4.301 4.340 0.011 0.000 0.205 309 L C 2.647 179.540 176.870 0.038 0.000 1.073 309 L CA 2.096 56.907 54.840 -0.049 0.000 0.745 309 L CB -1.048 40.906 42.059 -0.175 0.000 0.900 309 L HN 0.199 nan 8.230 nan 0.000 0.435 310 A N -0.730 122.143 122.820 0.089 0.000 1.859 310 A HA -0.341 3.985 4.320 0.011 0.000 0.217 310 A C 2.339 180.014 177.584 0.153 0.000 1.198 310 A CA 2.213 54.318 52.037 0.114 0.000 0.629 310 A CB -1.447 17.513 19.000 -0.067 0.000 0.830 310 A HN 0.519 nan 8.150 nan 0.000 0.446 311 F N 0.148 120.121 119.950 0.038 0.000 2.115 311 F HA -0.247 4.287 4.527 0.011 0.000 0.300 311 F C 1.848 177.775 175.800 0.211 0.000 1.092 311 F CA 2.043 60.102 58.000 0.099 0.000 1.245 311 F CB -0.348 38.687 39.000 0.059 0.000 0.995 311 F HN 0.201 nan 8.300 nan 0.000 0.481 312 L N -0.571 120.818 121.223 0.278 0.000 2.081 312 L HA -0.235 4.112 4.340 0.011 0.000 0.212 312 L C 1.939 179.063 176.870 0.423 0.000 1.080 312 L CA 1.830 56.823 54.840 0.256 0.000 0.754 312 L CB -1.131 41.083 42.059 0.257 0.000 0.893 312 L HN 0.166 nan 8.230 nan 0.000 0.433 313 F N -2.142 117.942 119.950 0.223 0.000 2.243 313 F HA 0.044 4.577 4.527 0.011 0.000 0.287 313 F C 2.151 178.040 175.800 0.148 0.000 1.067 313 F CA 0.674 58.829 58.000 0.257 0.000 1.304 313 F CB -1.053 38.208 39.000 0.436 0.000 1.087 313 F HN -0.039 nan 8.300 nan 0.000 0.513 314 F N 0.001 119.987 119.950 0.059 0.000 2.179 314 F HA 0.192 4.725 4.527 0.011 0.000 0.292 314 F C 2.646 178.367 175.800 -0.132 0.000 1.089 314 F CA 0.887 58.840 58.000 -0.078 0.000 1.295 314 F CB -1.644 37.266 39.000 -0.150 0.000 1.041 314 F HN -0.061 nan 8.300 nan 0.000 0.487 315 G N -1.281 107.505 108.800 -0.024 0.000 2.708 315 G HA2 -0.067 3.899 3.960 0.011 0.000 0.210 315 G HA3 -0.067 3.899 3.960 0.011 0.000 0.210 315 G C 0.055 174.779 174.900 -0.293 0.000 1.141 315 G CA 0.360 45.319 45.100 -0.236 0.000 0.788 315 G HN 0.227 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.741 119.950 -0.348 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.864 58.000 -0.226 0.000 1.383 316 F CB 0.000 38.867 39.000 -0.222 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574