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 2xq4_1_E 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 0.000 177.209 177.300 -0.152 0.000 1.155 7 P CA 0.000 63.143 63.100 0.072 0.000 0.800 7 P CB 0.000 31.759 31.700 0.098 0.000 0.726 8 P HA 0.303 nan 4.420 nan 0.000 0.276 8 P C -2.526 174.260 177.300 -0.857 0.000 1.252 8 P CA -1.746 60.486 63.100 -1.447 0.000 0.802 8 P CB -0.224 30.912 31.700 -0.941 0.000 1.035 9 P HA 0.265 nan 4.420 nan 0.000 0.286 9 P C 0.085 177.210 177.300 -0.292 0.000 1.321 9 P CA -0.182 62.668 63.100 -0.418 0.000 0.790 9 P CB 0.079 31.607 31.700 -0.286 0.000 0.897 10 I N 2.813 123.267 120.570 -0.193 0.000 2.818 10 I HA 0.039 4.216 4.170 0.012 0.000 0.285 10 I C 1.251 177.307 176.117 -0.102 0.000 1.160 10 I CA 0.205 61.423 61.300 -0.136 0.000 1.370 10 I CB -0.304 37.638 38.000 -0.095 0.000 1.440 10 I HN 0.361 nan 8.210 nan 0.000 0.555 11 A N 5.691 128.450 122.820 -0.102 0.000 2.298 11 A HA 0.469 4.796 4.320 0.012 0.000 0.302 11 A C 0.511 178.065 177.584 -0.050 0.000 1.177 11 A CA -0.515 51.482 52.037 -0.068 0.000 0.912 11 A CB 0.631 19.591 19.000 -0.067 0.000 1.331 11 A HN 0.677 nan 8.150 nan 0.000 0.504 12 D N -1.199 119.180 120.400 -0.035 0.000 2.479 12 D HA 0.217 4.864 4.640 0.012 0.000 0.221 12 D C -0.022 176.263 176.300 -0.025 0.000 1.104 12 D CA 0.435 54.418 54.000 -0.029 0.000 0.849 12 D CB 0.778 41.565 40.800 -0.021 0.000 1.072 12 D HN 0.436 nan 8.370 nan 0.000 0.502 13 E N -0.226 119.960 120.200 -0.024 0.000 2.408 13 E HA 0.373 4.730 4.350 0.012 0.000 0.266 13 E C -2.647 173.941 176.600 -0.021 0.000 1.025 13 E CA -1.841 54.546 56.400 -0.021 0.000 0.881 13 E CB 0.474 30.166 29.700 -0.014 0.000 1.660 13 E HN -0.286 nan 8.360 nan 0.000 0.458 14 P HA 0.019 nan 4.420 nan 0.000 0.257 14 P C -0.288 177.012 177.300 -0.000 0.000 1.189 14 P CA -0.043 63.050 63.100 -0.012 0.000 0.780 14 P CB -0.108 31.587 31.700 -0.008 0.000 0.772 15 L N 4.758 125.980 121.223 -0.002 0.000 2.477 15 L HA 0.141 4.488 4.340 0.012 0.000 0.272 15 L C -0.012 176.888 176.870 0.051 0.000 1.157 15 L CA 0.882 55.738 54.840 0.026 0.000 0.889 15 L CB -0.233 41.830 42.059 0.007 0.000 1.158 15 L HN 0.211 nan 8.230 nan 0.000 0.473 16 T N 5.263 119.861 114.554 0.074 0.000 2.794 16 T HA 0.401 4.758 4.350 0.012 0.000 0.296 16 T C -0.221 174.562 174.700 0.138 0.000 0.949 16 T CA -0.276 61.873 62.100 0.082 0.000 1.101 16 T CB 0.680 69.590 68.868 0.070 0.000 0.905 16 T HN 0.447 nan 8.240 nan 0.000 0.516 17 V N 5.766 125.751 119.914 0.118 0.000 2.398 17 V HA 0.336 4.463 4.120 0.012 0.000 0.286 17 V C 0.266 176.449 176.094 0.149 0.000 1.026 17 V CA -1.016 61.380 62.300 0.160 0.000 0.868 17 V CB 1.372 33.237 31.823 0.069 0.000 0.982 17 V HN 0.780 nan 8.190 nan 0.000 0.443 18 N N 3.408 122.223 118.700 0.191 0.000 2.457 18 N HA 0.369 5.116 4.740 0.012 0.000 0.250 18 N C 0.108 175.717 175.510 0.165 0.000 0.982 18 N CA -0.163 52.978 53.050 0.151 0.000 0.941 18 N CB 2.078 40.643 38.487 0.130 0.000 1.120 18 N HN 0.834 nan 8.380 nan 0.000 0.505 19 T N -1.017 113.632 114.554 0.157 0.000 2.923 19 T HA 0.852 5.209 4.350 0.012 0.000 0.281 19 T C 0.455 175.284 174.700 0.215 0.000 0.995 19 T CA -0.946 61.265 62.100 0.185 0.000 0.985 19 T CB 2.099 71.085 68.868 0.196 0.000 1.114 19 T HN 0.429 nan 8.240 nan 0.000 0.548 20 G N -0.001 108.922 108.800 0.205 0.000 2.657 20 G HA2 0.506 4.473 3.960 0.012 0.000 0.303 20 G HA3 0.506 4.473 3.960 0.012 0.000 0.303 20 G C -1.619 173.367 174.900 0.142 0.000 1.457 20 G CA -0.918 44.307 45.100 0.208 0.000 0.982 20 G HN 0.868 nan 8.290 nan 0.000 0.583 21 I N 1.786 122.423 120.570 0.112 0.000 2.439 21 I HA 0.261 4.438 4.170 0.012 0.000 0.285 21 I C -1.212 175.164 176.117 0.432 0.000 1.021 21 I CA -0.872 60.566 61.300 0.230 0.000 1.091 21 I CB 2.260 40.296 38.000 0.061 0.000 1.242 21 I HN 0.561 nan 8.210 nan 0.000 0.439 22 Y N 7.498 128.014 120.300 0.359 0.000 2.700 22 Y HA 0.430 4.987 4.550 0.012 0.000 0.333 22 Y C 0.022 176.038 175.900 0.194 0.000 1.036 22 Y CA -0.592 57.698 58.100 0.317 0.000 1.287 22 Y CB 0.458 39.142 38.460 0.374 0.000 1.132 22 Y HN 0.396 nan 8.280 nan 0.000 0.510 23 L N 7.158 128.387 121.223 0.009 0.000 2.628 23 L HA -0.114 4.233 4.340 0.012 0.000 0.274 23 L C 0.844 177.552 176.870 -0.270 0.000 1.209 23 L CA 0.788 55.536 54.840 -0.154 0.000 0.930 23 L CB 0.232 42.146 42.059 -0.240 0.000 1.183 23 L HN 0.742 nan 8.230 nan 0.000 0.492 24 I N 0.724 121.182 120.570 -0.186 0.000 3.039 24 I HA 0.126 4.303 4.170 0.012 0.000 0.270 24 I C 0.623 176.688 176.117 -0.087 0.000 1.150 24 I CA 0.566 61.781 61.300 -0.142 0.000 1.448 24 I CB 0.340 38.215 38.000 -0.209 0.000 1.197 24 I HN 0.551 nan 8.210 nan 0.000 0.450 25 E N 0.081 120.247 120.200 -0.057 0.000 2.292 25 E HA 0.408 4.765 4.350 0.012 0.000 0.272 25 E C -1.705 174.990 176.600 0.158 0.000 0.881 25 E CA -0.350 56.092 56.400 0.071 0.000 0.754 25 E CB 2.765 32.508 29.700 0.071 0.000 1.201 25 E HN -0.011 nan 8.360 nan 0.000 0.425 26 C N 2.783 122.206 119.300 0.206 0.000 2.614 26 C HA 0.901 5.368 4.460 0.012 0.000 0.320 26 C C -0.983 174.190 174.990 0.306 0.000 1.200 26 C CA -0.465 58.633 59.018 0.133 0.000 1.700 26 C CB 0.118 27.855 27.740 -0.005 0.000 2.275 26 C HN 0.816 nan 8.230 nan 0.000 0.492 27 Y N -1.745 118.552 120.300 -0.006 0.000 2.891 27 Y HA 0.441 4.998 4.550 0.012 0.000 0.361 27 Y C 0.233 176.125 175.900 -0.012 0.000 1.255 27 Y CA -0.714 57.350 58.100 -0.059 0.000 1.103 27 Y CB -0.212 38.197 38.460 -0.086 0.000 1.454 27 Y HN 0.468 nan 8.280 nan 0.000 0.449 28 S N 0.736 116.509 115.700 0.121 0.000 3.317 28 S HA -0.230 4.247 4.470 0.012 0.000 0.358 28 S C -0.347 174.266 174.600 0.022 0.000 0.945 28 S CA 0.835 59.075 58.200 0.066 0.000 1.279 28 S CB -1.193 62.072 63.200 0.108 0.000 0.905 28 S HN 0.667 nan 8.310 nan 0.000 0.507 29 L N 1.991 123.235 121.223 0.034 0.000 2.433 29 L HA 0.183 4.530 4.340 0.012 0.000 0.275 29 L C 0.313 177.253 176.870 0.117 0.000 1.128 29 L CA 0.208 55.070 54.840 0.037 0.000 0.875 29 L CB 0.450 42.420 42.059 -0.148 0.000 1.171 29 L HN 0.202 nan 8.230 nan 0.000 0.463 30 D N 3.710 124.180 120.400 0.116 0.000 2.462 30 D HA 0.091 4.738 4.640 0.012 0.000 0.249 30 D C 0.375 176.778 176.300 0.172 0.000 1.117 30 D CA -0.358 53.719 54.000 0.127 0.000 0.900 30 D CB 1.140 41.989 40.800 0.081 0.000 1.039 30 D HN 0.624 nan 8.370 nan 0.000 0.516 31 D N 1.926 122.473 120.400 0.245 0.000 2.116 31 D HA -0.197 4.450 4.640 0.012 0.000 0.193 31 D C 1.924 178.361 176.300 0.229 0.000 0.998 31 D CA 1.096 55.314 54.000 0.363 0.000 0.836 31 D CB 0.454 41.490 40.800 0.394 0.000 0.951 31 D HN 0.260 nan 8.370 nan 0.000 0.449 32 K N 0.383 120.830 120.400 0.078 0.000 2.020 32 K HA -0.093 4.234 4.320 0.012 0.000 0.212 32 K C 2.085 178.722 176.600 0.061 0.000 1.050 32 K CA 1.382 57.675 56.287 0.010 0.000 0.929 32 K CB -0.500 31.993 32.500 -0.012 0.000 0.714 32 K HN 0.182 nan 8.250 nan 0.000 0.443 33 A N 0.616 123.482 122.820 0.077 0.000 2.119 33 A HA -0.059 4.268 4.320 0.012 0.000 0.216 33 A C 0.118 177.761 177.584 0.097 0.000 1.152 33 A CA 0.510 52.589 52.037 0.069 0.000 0.708 33 A CB -0.054 18.975 19.000 0.048 0.000 0.805 33 A HN 0.451 nan 8.150 nan 0.000 0.460 34 E N 0.091 120.378 120.200 0.144 0.000 2.340 34 E HA -0.163 4.194 4.350 0.012 0.000 0.240 34 E C 0.113 176.785 176.600 0.121 0.000 1.154 34 E CA 0.759 57.252 56.400 0.154 0.000 0.717 34 E CB -2.469 27.326 29.700 0.158 0.000 1.250 34 E HN 0.854 nan 8.360 nan 0.000 0.386 35 T N -2.101 112.523 114.554 0.116 0.000 2.716 35 T HA 0.862 5.220 4.350 0.012 0.000 0.286 35 T C -0.616 174.190 174.700 0.176 0.000 1.052 35 T CA -0.567 61.593 62.100 0.100 0.000 1.024 35 T CB 2.436 71.308 68.868 0.006 0.000 1.349 35 T HN 0.474 nan 8.240 nan 0.000 0.525 36 F N -1.732 118.138 119.950 -0.133 0.000 2.746 36 F HA 0.761 5.295 4.527 0.012 0.000 0.311 36 F C -2.005 173.623 175.800 -0.286 0.000 1.135 36 F CA -1.283 56.586 58.000 -0.218 0.000 0.954 36 F CB 1.053 39.894 39.000 -0.266 0.000 1.276 36 F HN 0.727 nan 8.300 nan 0.000 0.440 37 K N 2.248 122.342 120.400 -0.509 0.000 2.182 37 K HA 0.774 5.102 4.320 0.012 0.000 0.262 37 K C -1.439 174.633 176.600 -0.881 0.000 0.957 37 K CA -1.168 54.639 56.287 -0.799 0.000 0.842 37 K CB 2.466 34.455 32.500 -0.851 0.000 1.099 37 K HN 0.659 nan 8.250 nan 0.000 0.438 38 V N 2.040 121.597 119.914 -0.595 0.000 2.914 38 V HA 0.553 4.680 4.120 0.012 0.000 0.314 38 V C -1.768 174.174 176.094 -0.252 0.000 1.084 38 V CA -0.623 61.487 62.300 -0.316 0.000 0.963 38 V CB 2.182 33.924 31.823 -0.135 0.000 1.025 38 V HN 0.873 nan 8.190 nan 0.000 0.432 39 N N 3.691 122.275 118.700 -0.194 0.000 2.549 39 N HA 0.807 5.554 4.740 0.012 0.000 0.281 39 N C -0.904 174.348 175.510 -0.430 0.000 1.084 39 N CA 0.411 53.272 53.050 -0.315 0.000 0.862 39 N CB 1.725 40.168 38.487 -0.074 0.000 1.333 39 N HN 1.099 nan 8.380 nan 0.000 0.523 40 A N 1.868 124.212 122.820 -0.792 0.000 2.524 40 A HA 0.764 5.091 4.320 0.012 0.000 0.286 40 A C -1.423 176.007 177.584 -0.257 0.000 1.203 40 A CA -0.509 51.248 52.037 -0.465 0.000 0.736 40 A CB 0.674 19.570 19.000 -0.173 0.000 1.322 40 A HN 0.375 nan 8.150 nan 0.000 0.424 41 F N -0.196 119.857 119.950 0.172 0.000 2.379 41 F HA 0.601 5.135 4.527 0.012 0.000 0.332 41 F C -0.014 176.043 175.800 0.428 0.000 1.096 41 F CA -0.904 57.251 58.000 0.259 0.000 1.105 41 F CB 1.673 40.802 39.000 0.216 0.000 1.189 41 F HN 0.316 nan 8.300 nan 0.000 0.515 42 L N 2.611 124.186 121.223 0.587 0.000 2.349 42 L HA 0.528 4.875 4.340 0.012 0.000 0.278 42 L C -0.774 176.217 176.870 0.202 0.000 0.996 42 L CA -0.252 54.812 54.840 0.373 0.000 0.825 42 L CB 1.316 43.556 42.059 0.301 0.000 1.243 42 L HN 0.439 nan 8.230 nan 0.000 0.412 43 S N 6.303 122.114 115.700 0.185 0.000 2.474 43 S HA 0.754 5.231 4.470 0.012 0.000 0.321 43 S C -0.471 174.260 174.600 0.217 0.000 1.080 43 S CA -0.517 57.766 58.200 0.138 0.000 1.106 43 S CB 0.855 64.115 63.200 0.099 0.000 0.984 43 S HN 0.534 nan 8.310 nan 0.000 0.464 44 L N 2.482 123.902 121.223 0.328 0.000 2.319 44 L HA 0.864 5.211 4.340 0.012 0.000 0.267 44 L C -0.053 177.045 176.870 0.381 0.000 1.011 44 L CA -0.606 54.464 54.840 0.385 0.000 0.818 44 L CB 2.122 44.468 42.059 0.479 0.000 1.316 44 L HN 0.786 nan 8.230 nan 0.000 0.432 45 S N 0.159 116.108 115.700 0.415 0.000 2.558 45 S HA 0.724 5.201 4.470 0.012 0.000 0.277 45 S C -1.899 172.983 174.600 0.469 0.000 1.143 45 S CA -0.849 57.537 58.200 0.311 0.000 0.865 45 S CB 1.427 64.694 63.200 0.111 0.000 1.102 45 S HN 0.781 nan 8.310 nan 0.000 0.454 46 W N 1.142 122.481 121.300 0.065 0.000 3.161 46 W HA 0.642 5.310 4.660 0.012 0.000 0.314 46 W C -1.653 174.890 176.519 0.041 0.000 1.245 46 W CA -0.932 56.452 57.345 0.065 0.000 1.191 46 W CB 0.701 30.232 29.460 0.117 0.000 1.392 46 W HN 0.907 nan 8.180 nan 0.000 0.568 47 K N 2.177 122.663 120.400 0.144 0.000 2.284 47 K HA 0.224 4.551 4.320 0.012 0.000 0.287 47 K C -0.782 175.876 176.600 0.097 0.000 1.081 47 K CA -0.173 56.122 56.287 0.012 0.000 0.910 47 K CB 1.195 33.703 32.500 0.014 0.000 1.088 47 K HN 0.456 nan 8.250 nan 0.000 0.478 48 D N 5.014 125.396 120.400 -0.030 0.000 2.590 48 D HA 0.089 4.737 4.640 0.012 0.000 0.280 48 D C 1.128 177.399 176.300 -0.048 0.000 1.197 48 D CA -0.644 53.382 54.000 0.044 0.000 0.967 48 D CB 0.441 41.314 40.800 0.122 0.000 0.987 48 D HN 0.720 nan 8.370 nan 0.000 0.508 49 R N 1.039 121.515 120.500 -0.041 0.000 2.204 49 R HA -0.210 4.137 4.340 0.012 0.000 0.253 49 R C 1.757 178.028 176.300 -0.048 0.000 1.172 49 R CA 0.793 56.862 56.100 -0.050 0.000 0.994 49 R CB -0.390 29.891 30.300 -0.032 0.000 0.874 49 R HN 0.162 nan 8.270 nan 0.000 0.462 50 R N 1.694 122.169 120.500 -0.042 0.000 2.249 50 R HA -0.066 4.281 4.340 0.012 0.000 0.230 50 R C 1.041 177.321 176.300 -0.033 0.000 1.121 50 R CA 1.347 57.426 56.100 -0.035 0.000 0.997 50 R CB -0.088 30.189 30.300 -0.039 0.000 0.867 50 R HN 0.538 nan 8.270 nan 0.000 0.465 51 L N -3.287 117.897 121.223 -0.064 0.000 3.193 51 L HA 0.596 4.943 4.340 0.012 0.000 0.305 51 L C -0.190 176.598 176.870 -0.137 0.000 1.299 51 L CA -0.842 53.958 54.840 -0.065 0.000 0.904 51 L CB 0.906 42.903 42.059 -0.103 0.000 1.331 51 L HN -0.177 nan 8.230 nan 0.000 0.588 52 A N 1.259 124.016 122.820 -0.104 0.000 2.406 52 A HA 0.558 4.885 4.320 0.012 0.000 0.243 52 A C 0.050 177.686 177.584 0.087 0.000 1.082 52 A CA 0.130 52.098 52.037 -0.116 0.000 0.786 52 A CB 0.133 19.113 19.000 -0.033 0.000 1.029 52 A HN 0.679 nan 8.150 nan 0.000 0.495 53 F N -0.395 119.570 119.950 0.025 0.000 2.453 53 F HA 0.342 4.876 4.527 0.012 0.000 0.382 53 F C -0.444 175.367 175.800 0.017 0.000 1.495 53 F CA -1.782 56.236 58.000 0.029 0.000 1.071 53 F CB -1.719 37.311 39.000 0.051 0.000 1.577 53 F HN 0.688 nan 8.300 nan 0.000 0.508 54 D N 0.566 121.113 120.400 0.245 0.000 3.142 54 D HA -0.214 4.433 4.640 0.012 0.000 0.221 54 D C -1.836 174.438 176.300 -0.043 0.000 1.193 54 D CA 0.604 54.650 54.000 0.077 0.000 0.900 54 D CB -0.847 39.978 40.800 0.041 0.000 0.886 54 D HN 0.319 nan 8.370 nan 0.000 0.399 55 P HA -0.307 nan 4.420 nan 0.000 0.216 55 P C 1.651 178.874 177.300 -0.129 0.000 1.167 55 P CA 1.325 64.344 63.100 -0.134 0.000 0.914 55 P CB 0.093 31.780 31.700 -0.022 0.000 0.793 56 V N 1.194 121.070 119.914 -0.065 0.000 2.261 56 V HA -0.221 3.907 4.120 0.012 0.000 0.246 56 V C 2.797 178.854 176.094 -0.062 0.000 1.047 56 V CA 1.957 64.224 62.300 -0.055 0.000 1.015 56 V CB -1.293 30.513 31.823 -0.029 0.000 0.642 56 V HN 0.025 nan 8.190 nan 0.000 0.446 57 R N 1.289 121.759 120.500 -0.050 0.000 2.154 57 R HA -0.101 4.247 4.340 0.012 0.000 0.248 57 R C 1.094 177.359 176.300 -0.060 0.000 1.155 57 R CA 1.588 57.663 56.100 -0.042 0.000 0.979 57 R CB -0.621 29.666 30.300 -0.022 0.000 0.869 57 R HN 0.722 nan 8.270 nan 0.000 0.452 58 S N -2.807 112.832 115.700 -0.102 0.000 2.615 58 S HA 0.533 5.010 4.470 0.012 0.000 0.269 58 S C 0.490 174.980 174.600 -0.182 0.000 1.161 58 S CA -0.213 57.917 58.200 -0.117 0.000 0.817 58 S CB 1.777 64.919 63.200 -0.097 0.000 1.131 58 S HN 0.369 nan 8.310 nan 0.000 0.467 59 G N 0.638 109.342 108.800 -0.160 0.000 2.629 59 G HA2 -0.115 3.852 3.960 0.012 0.000 0.335 59 G HA3 -0.115 3.852 3.960 0.012 0.000 0.335 59 G C 0.518 175.303 174.900 -0.192 0.000 1.347 59 G CA 2.243 47.233 45.100 -0.184 0.000 0.979 59 G HN 2.197 nan 8.290 nan 0.000 0.534 60 V N -3.774 115.999 119.914 -0.235 0.000 3.329 60 V HA 0.759 4.886 4.120 0.012 0.000 0.308 60 V C 1.751 177.731 176.094 -0.190 0.000 1.375 60 V CA 0.640 62.837 62.300 -0.171 0.000 1.015 60 V CB 0.903 32.664 31.823 -0.102 0.000 1.155 60 V HN 0.993 nan 8.190 nan 0.000 0.479 61 R N -0.571 119.881 120.500 -0.080 0.000 2.083 61 R HA 0.098 4.445 4.340 0.012 0.000 0.237 61 R C -0.055 176.304 176.300 0.098 0.000 1.137 61 R CA 2.034 58.130 56.100 -0.007 0.000 0.951 61 R CB -0.023 30.282 30.300 0.008 0.000 0.851 61 R HN 0.656 nan 8.270 nan 0.000 0.434 62 V N 0.491 120.468 119.914 0.106 0.000 2.888 62 V HA 0.243 4.370 4.120 0.012 0.000 0.309 62 V C -1.363 174.842 176.094 0.185 0.000 1.114 62 V CA -1.066 61.386 62.300 0.254 0.000 0.940 62 V CB 1.915 33.821 31.823 0.138 0.000 1.021 62 V HN 0.084 nan 8.190 nan 0.000 0.426 63 K N 1.636 122.238 120.400 0.337 0.000 2.358 63 K HA 0.569 4.896 4.320 0.012 0.000 0.260 63 K C -0.424 176.155 176.600 -0.036 0.000 0.956 63 K CA -0.011 56.358 56.287 0.138 0.000 0.834 63 K CB 1.624 34.288 32.500 0.274 0.000 1.102 63 K HN 0.707 nan 8.250 nan 0.000 0.431 64 T N 4.451 118.931 114.554 -0.122 0.000 2.794 64 T HA 0.283 4.640 4.350 0.012 0.000 0.296 64 T C -0.935 173.632 174.700 -0.222 0.000 0.949 64 T CA 0.296 62.341 62.100 -0.092 0.000 1.101 64 T CB -0.069 68.773 68.868 -0.043 0.000 0.905 64 T HN 0.384 nan 8.240 nan 0.000 0.516 65 Y N 1.502 121.837 120.300 0.059 0.000 2.549 65 Y HA 0.499 5.056 4.550 0.012 0.000 0.339 65 Y C 0.494 176.435 175.900 0.069 0.000 1.053 65 Y CA -1.181 56.958 58.100 0.065 0.000 1.105 65 Y CB 1.475 39.976 38.460 0.069 0.000 1.258 65 Y HN 0.478 nan 8.280 nan 0.000 0.478 66 E N 2.452 122.801 120.200 0.250 0.000 2.277 66 E HA 0.276 4.633 4.350 0.012 0.000 0.274 66 E C -1.928 174.780 176.600 0.180 0.000 1.022 66 E CA -2.175 54.329 56.400 0.174 0.000 0.853 66 E CB 1.101 30.876 29.700 0.126 0.000 1.086 66 E HN 0.230 nan 8.360 nan 0.000 0.397 67 P HA -0.231 nan 4.420 nan 0.000 0.217 67 P C 0.385 177.728 177.300 0.072 0.000 1.148 67 P CA 1.287 64.456 63.100 0.116 0.000 0.834 67 P CB 0.216 31.980 31.700 0.108 0.000 0.783 68 E N -0.305 119.941 120.200 0.076 0.000 2.153 68 E HA -0.143 4.215 4.350 0.012 0.000 0.194 68 E C 1.985 178.625 176.600 0.068 0.000 0.988 68 E CA 1.504 57.940 56.400 0.060 0.000 0.811 68 E CB -1.262 28.474 29.700 0.061 0.000 0.746 68 E HN 0.243 nan 8.360 nan 0.000 0.466 69 A N 1.686 124.563 122.820 0.096 0.000 1.854 69 A HA -0.006 4.321 4.320 0.012 0.000 0.214 69 A C 1.382 178.965 177.584 -0.002 0.000 1.192 69 A CA 0.585 52.675 52.037 0.088 0.000 0.611 69 A CB -0.148 18.986 19.000 0.223 0.000 0.832 69 A HN 0.086 nan 8.150 nan 0.000 0.442 70 I N -2.443 118.108 120.570 -0.031 0.000 2.713 70 I HA 0.179 4.356 4.170 0.012 0.000 0.300 70 I C -0.032 176.163 176.117 0.131 0.000 1.009 70 I CA -1.742 59.548 61.300 -0.017 0.000 1.305 70 I CB 0.350 38.332 38.000 -0.031 0.000 1.430 70 I HN 0.563 nan 8.210 nan 0.000 0.546 71 W N 6.333 127.653 121.300 0.034 0.000 2.356 71 W HA 0.448 5.115 4.660 0.012 0.000 0.311 71 W C -0.785 175.759 176.519 0.043 0.000 1.328 71 W CA -0.224 57.132 57.345 0.019 0.000 1.251 71 W CB 0.439 29.898 29.460 -0.001 0.000 1.280 71 W HN 0.185 nan 8.180 nan 0.000 0.524 72 I N 8.240 128.309 120.570 -0.835 0.000 2.530 72 I HA 0.359 4.536 4.170 0.012 0.000 0.297 72 I C -2.118 173.004 176.117 -1.658 0.000 1.011 72 I CA -2.528 58.130 61.300 -1.070 0.000 1.107 72 I CB 1.385 39.038 38.000 -0.578 0.000 1.285 72 I HN 0.284 nan 8.210 nan 0.000 0.436 73 P HA 0.265 nan 4.420 nan 0.000 0.281 73 P C -0.800 176.112 177.300 -0.647 0.000 1.252 73 P CA -0.370 62.046 63.100 -1.140 0.000 0.778 73 P CB 0.520 31.701 31.700 -0.865 0.000 0.895 74 E N 2.532 122.468 120.200 -0.439 0.000 2.166 74 E HA 0.154 4.511 4.350 0.012 0.000 0.279 74 E C -0.180 176.314 176.600 -0.177 0.000 1.095 74 E CA -0.070 56.172 56.400 -0.262 0.000 0.888 74 E CB 0.209 29.801 29.700 -0.179 0.000 1.041 74 E HN 0.293 nan 8.360 nan 0.000 0.414 75 I N 4.879 125.369 120.570 -0.134 0.000 2.361 75 I HA 0.184 4.361 4.170 0.012 0.000 0.282 75 I C 0.225 176.359 176.117 0.028 0.000 1.075 75 I CA -0.313 60.950 61.300 -0.061 0.000 1.205 75 I CB 0.276 38.246 38.000 -0.051 0.000 1.406 75 I HN 0.333 nan 8.210 nan 0.000 0.481 76 R N 4.130 124.646 120.500 0.027 0.000 2.459 76 R HA 0.482 4.829 4.340 0.012 0.000 0.281 76 R C -0.819 175.575 176.300 0.157 0.000 1.050 76 R CA -0.524 55.635 56.100 0.098 0.000 1.055 76 R CB 1.021 31.344 30.300 0.039 0.000 1.045 76 R HN 0.107 nan 8.270 nan 0.000 0.495 77 F N 0.918 120.836 119.950 -0.055 0.000 2.394 77 F HA 0.103 4.637 4.527 0.012 0.000 0.340 77 F C 1.374 177.187 175.800 0.022 0.000 1.105 77 F CA -0.670 57.316 58.000 -0.022 0.000 1.124 77 F CB 1.228 40.188 39.000 -0.066 0.000 1.145 77 F HN 0.243 nan 8.300 nan 0.000 0.505 78 V N 2.089 122.124 119.914 0.201 0.000 2.256 78 V HA -0.214 3.913 4.120 0.012 0.000 0.240 78 V C 0.842 177.029 176.094 0.154 0.000 1.036 78 V CA 1.436 63.820 62.300 0.139 0.000 1.008 78 V CB -0.746 31.136 31.823 0.097 0.000 0.648 78 V HN 0.794 nan 8.190 nan 0.000 0.453 79 N N 1.110 119.957 118.700 0.245 0.000 3.050 79 N HA 0.313 5.060 4.740 0.012 0.000 0.289 79 N C -0.944 174.645 175.510 0.131 0.000 1.209 79 N CA -0.125 53.041 53.050 0.193 0.000 1.154 79 N CB 0.355 39.010 38.487 0.279 0.000 1.444 79 N HN 0.254 nan 8.380 nan 0.000 0.529 80 V N 0.782 120.750 119.914 0.090 0.000 2.656 80 V HA 0.154 4.281 4.120 0.012 0.000 0.307 80 V C 0.970 177.065 176.094 0.001 0.000 1.051 80 V CA -0.863 61.455 62.300 0.030 0.000 0.893 80 V CB 1.912 33.750 31.823 0.025 0.000 0.999 80 V HN 0.436 nan 8.190 nan 0.000 0.426 81 E N 2.755 122.938 120.200 -0.028 0.000 2.002 81 E HA -0.151 4.206 4.350 0.012 0.000 0.205 81 E C 0.182 176.770 176.600 -0.021 0.000 1.020 81 E CA 1.579 57.965 56.400 -0.024 0.000 0.856 81 E CB 0.094 29.772 29.700 -0.037 0.000 0.788 81 E HN 0.803 nan 8.360 nan 0.000 0.477 82 N N -0.353 118.328 118.700 -0.032 0.000 2.643 82 N HA 0.400 5.147 4.740 0.012 0.000 0.305 82 N C -0.755 174.735 175.510 -0.033 0.000 1.283 82 N CA -0.271 52.763 53.050 -0.027 0.000 0.946 82 N CB 0.449 38.920 38.487 -0.027 0.000 1.149 82 N HN 0.158 nan 8.380 nan 0.000 0.600 83 A N 0.447 123.249 122.820 -0.030 0.000 2.548 83 A HA 0.076 4.403 4.320 0.012 0.000 0.247 83 A C 0.125 177.673 177.584 -0.059 0.000 1.067 83 A CA -0.094 51.922 52.037 -0.035 0.000 0.757 83 A CB -0.377 18.608 19.000 -0.024 0.000 0.996 83 A HN 0.557 nan 8.150 nan 0.000 0.504 84 R N 2.206 122.645 120.500 -0.102 0.000 2.705 84 R HA 0.005 4.352 4.340 0.012 0.000 0.264 84 R C -0.735 175.526 176.300 -0.066 0.000 0.988 84 R CA 0.100 56.105 56.100 -0.158 0.000 1.103 84 R CB 0.348 30.442 30.300 -0.343 0.000 0.950 84 R HN 0.640 nan 8.270 nan 0.000 0.427 85 D N 0.937 121.324 120.400 -0.023 0.000 2.460 85 D HA 0.340 4.987 4.640 0.012 0.000 0.268 85 D C -1.299 175.031 176.300 0.049 0.000 1.153 85 D CA -0.271 53.733 54.000 0.006 0.000 0.929 85 D CB 0.956 41.751 40.800 -0.008 0.000 1.015 85 D HN 0.616 nan 8.370 nan 0.000 0.502 86 A N 2.775 125.637 122.820 0.070 0.000 2.342 86 A HA 0.587 4.914 4.320 0.012 0.000 0.323 86 A C -0.657 176.985 177.584 0.097 0.000 1.125 86 A CA -0.769 51.341 52.037 0.121 0.000 0.785 86 A CB 1.184 20.286 19.000 0.171 0.000 1.221 86 A HN 0.278 nan 8.150 nan 0.000 0.463 87 D N 1.301 121.758 120.400 0.095 0.000 2.192 87 D HA 0.433 5.081 4.640 0.012 0.000 0.246 87 D C -0.314 176.037 176.300 0.085 0.000 1.042 87 D CA -0.124 53.923 54.000 0.079 0.000 0.847 87 D CB 1.897 42.733 40.800 0.059 0.000 1.186 87 D HN 0.181 nan 8.370 nan 0.000 0.461 88 V N 2.562 122.522 119.914 0.077 0.000 2.488 88 V HA 0.045 4.172 4.120 0.012 0.000 0.277 88 V C 1.286 177.383 176.094 0.005 0.000 1.046 88 V CA -0.173 62.150 62.300 0.039 0.000 0.986 88 V CB 1.644 33.537 31.823 0.116 0.000 0.989 88 V HN 0.413 nan 8.190 nan 0.000 0.475 89 V N 3.071 122.946 119.914 -0.066 0.000 2.795 89 V HA 0.205 4.332 4.120 0.012 0.000 0.243 89 V C 0.243 176.298 176.094 -0.065 0.000 1.069 89 V CA 1.229 63.501 62.300 -0.046 0.000 1.089 89 V CB 0.518 32.310 31.823 -0.051 0.000 0.756 89 V HN 1.053 nan 8.190 nan 0.000 0.471 90 D N -1.701 118.638 120.400 -0.102 0.000 2.722 90 D HA 0.356 5.003 4.640 0.012 0.000 0.231 90 D C -1.458 174.835 176.300 -0.012 0.000 1.218 90 D CA -0.299 53.672 54.000 -0.049 0.000 0.753 90 D CB 1.334 42.093 40.800 -0.069 0.000 1.471 90 D HN 0.069 nan 8.370 nan 0.000 0.455 91 I N 1.493 122.103 120.570 0.066 0.000 2.447 91 I HA 0.461 4.638 4.170 0.012 0.000 0.287 91 I C -0.576 175.600 176.117 0.099 0.000 1.023 91 I CA -0.723 60.653 61.300 0.127 0.000 1.083 91 I CB 2.145 40.280 38.000 0.225 0.000 1.245 91 I HN 0.131 nan 8.210 nan 0.000 0.434 92 S N 4.804 120.538 115.700 0.057 0.000 2.664 92 S HA 0.342 4.819 4.470 0.012 0.000 0.262 92 S C -0.327 174.276 174.600 0.006 0.000 1.229 92 S CA -0.438 57.789 58.200 0.044 0.000 1.151 92 S CB 1.549 64.757 63.200 0.013 0.000 1.054 92 S HN 0.307 nan 8.310 nan 0.000 0.483 93 V N 3.389 123.333 119.914 0.050 0.000 2.508 93 V HA 0.283 4.410 4.120 0.012 0.000 0.281 93 V C 0.862 176.843 176.094 -0.188 0.000 1.041 93 V CA 0.035 62.275 62.300 -0.101 0.000 1.016 93 V CB 1.497 33.285 31.823 -0.058 0.000 0.984 93 V HN 0.804 nan 8.190 nan 0.000 0.478 94 S N 6.295 121.855 115.700 -0.234 0.000 2.614 94 S HA 0.309 4.786 4.470 0.012 0.000 0.265 94 S C -1.325 173.031 174.600 -0.406 0.000 1.303 94 S CA -1.133 56.964 58.200 -0.170 0.000 1.000 94 S CB 1.205 64.343 63.200 -0.102 0.000 0.935 94 S HN 0.586 nan 8.310 nan 0.000 0.551 95 P HA -0.187 nan 4.420 nan 0.000 0.212 95 P C 0.810 178.037 177.300 -0.122 0.000 1.174 95 P CA 1.833 64.975 63.100 0.070 0.000 0.934 95 P CB -0.273 31.560 31.700 0.222 0.000 0.791 96 D N -1.831 118.528 120.400 -0.070 0.000 2.357 96 D HA -0.061 4.586 4.640 0.012 0.000 0.216 96 D C 1.319 177.549 176.300 -0.116 0.000 0.973 96 D CA 1.469 55.431 54.000 -0.064 0.000 0.912 96 D CB -1.149 39.626 40.800 -0.042 0.000 0.900 96 D HN 0.417 nan 8.370 nan 0.000 0.501 97 G N -1.701 106.971 108.800 -0.214 0.000 2.154 97 G HA2 -0.210 3.757 3.960 0.012 0.000 0.186 97 G HA3 -0.210 3.757 3.960 0.012 0.000 0.186 97 G C 0.224 174.970 174.900 -0.257 0.000 1.000 97 G CA 0.036 44.995 45.100 -0.236 0.000 0.664 97 G HN 0.454 nan 8.290 nan 0.000 0.513 98 T N 1.180 115.586 114.554 -0.246 0.000 2.832 98 T HA 0.505 4.863 4.350 0.012 0.000 0.296 98 T C 0.562 175.046 174.700 -0.359 0.000 0.968 98 T CA 0.114 62.056 62.100 -0.263 0.000 1.107 98 T CB 1.598 70.371 68.868 -0.158 0.000 0.916 98 T HN 0.522 nan 8.240 nan 0.000 0.517 99 V N 5.095 124.667 119.914 -0.570 0.000 2.483 99 V HA 0.432 4.559 4.120 0.012 0.000 0.295 99 V C -0.030 175.817 176.094 -0.412 0.000 1.035 99 V CA -0.876 61.033 62.300 -0.651 0.000 0.896 99 V CB 1.764 32.767 31.823 -1.367 0.000 0.986 99 V HN 0.681 nan 8.190 nan 0.000 0.447 100 Q N 3.356 123.035 119.800 -0.202 0.000 2.413 100 Q HA 0.362 4.709 4.340 0.012 0.000 0.258 100 Q C -1.491 174.535 176.000 0.045 0.000 1.037 100 Q CA -0.379 55.389 55.803 -0.059 0.000 0.764 100 Q CB 2.115 30.823 28.738 -0.048 0.000 1.217 100 Q HN 0.801 nan 8.270 nan 0.000 0.490 101 Y N 3.022 123.317 120.300 -0.008 0.000 2.361 101 Y HA 0.587 5.144 4.550 0.012 0.000 0.332 101 Y C -1.495 174.431 175.900 0.044 0.000 1.101 101 Y CA -1.096 57.042 58.100 0.063 0.000 1.137 101 Y CB 1.024 39.606 38.460 0.204 0.000 1.207 101 Y HN 0.516 nan 8.280 nan 0.000 0.463 102 L N 6.465 127.315 121.223 -0.620 0.000 2.516 102 L HA 0.427 4.774 4.340 0.012 0.000 0.267 102 L C -1.443 175.060 176.870 -0.612 0.000 0.957 102 L CA -0.272 54.240 54.840 -0.546 0.000 0.860 102 L CB 1.731 43.551 42.059 -0.398 0.000 1.265 102 L HN 0.825 nan 8.230 nan 0.000 0.403 103 E N 3.564 123.517 120.200 -0.411 0.000 2.339 103 E HA 0.621 4.978 4.350 0.012 0.000 0.262 103 E C -0.857 175.905 176.600 0.271 0.000 0.934 103 E CA -1.129 55.213 56.400 -0.097 0.000 0.802 103 E CB 1.828 31.515 29.700 -0.022 0.000 1.275 103 E HN 0.394 nan 8.360 nan 0.000 0.427 104 R N 1.975 122.649 120.500 0.290 0.000 2.547 104 R HA 0.193 4.540 4.340 0.012 0.000 0.280 104 R C -1.319 175.060 176.300 0.132 0.000 1.630 104 R CA -0.496 55.776 56.100 0.286 0.000 1.470 104 R CB 0.054 30.491 30.300 0.228 0.000 1.178 104 R HN 0.581 nan 8.270 nan 0.000 0.591 105 F N 0.758 120.730 119.950 0.037 0.000 2.375 105 F HA 0.654 5.188 4.527 0.012 0.000 0.313 105 F C -0.118 175.637 175.800 -0.076 0.000 1.176 105 F CA -0.998 56.971 58.000 -0.051 0.000 1.142 105 F CB 0.856 39.770 39.000 -0.144 0.000 1.275 105 F HN 0.193 nan 8.300 nan 0.000 0.544 106 S N 0.612 116.224 115.700 -0.147 0.000 2.668 106 S HA 0.856 5.333 4.470 0.012 0.000 0.277 106 S C -1.179 173.375 174.600 -0.076 0.000 1.170 106 S CA -0.183 57.883 58.200 -0.223 0.000 0.994 106 S CB 0.827 63.956 63.200 -0.119 0.000 1.051 106 S HN 1.656 nan 8.310 nan 0.000 0.484 107 A N 2.979 125.739 122.820 -0.100 0.000 2.549 107 A HA 0.831 5.158 4.320 0.012 0.000 0.297 107 A C -0.378 177.072 177.584 -0.223 0.000 1.061 107 A CA -1.169 50.791 52.037 -0.128 0.000 0.690 107 A CB 1.334 20.242 19.000 -0.153 0.000 1.287 107 A HN 1.153 nan 8.150 nan 0.000 0.402 108 R N 1.282 121.653 120.500 -0.216 0.000 2.347 108 R HA 0.555 4.902 4.340 0.012 0.000 0.304 108 R C -1.140 174.971 176.300 -0.314 0.000 1.072 108 R CA -0.248 55.664 56.100 -0.312 0.000 0.980 108 R CB 0.491 30.663 30.300 -0.213 0.000 0.986 108 R HN 0.290 nan 8.270 nan 0.000 0.448 109 V N 5.117 124.703 119.914 -0.547 0.000 2.532 109 V HA 0.247 4.374 4.120 0.012 0.000 0.295 109 V C 0.255 176.212 176.094 -0.229 0.000 1.041 109 V CA -0.975 61.072 62.300 -0.421 0.000 0.926 109 V CB 1.624 33.015 31.823 -0.720 0.000 0.992 109 V HN 0.747 nan 8.190 nan 0.000 0.457 110 L N 3.840 125.046 121.223 -0.029 0.000 2.417 110 L HA 0.453 4.801 4.340 0.012 0.000 0.258 110 L C 0.255 177.206 176.870 0.136 0.000 1.088 110 L CA 0.236 55.108 54.840 0.054 0.000 0.975 110 L CB 0.763 42.854 42.059 0.054 0.000 1.341 110 L HN 0.773 nan 8.230 nan 0.000 0.431 111 S N 4.905 120.722 115.700 0.194 0.000 2.489 111 S HA 0.651 5.129 4.470 0.012 0.000 0.291 111 S C -2.419 172.256 174.600 0.125 0.000 1.151 111 S CA -1.467 56.853 58.200 0.201 0.000 1.082 111 S CB 1.413 64.743 63.200 0.217 0.000 1.019 111 S HN 0.353 nan 8.310 nan 0.000 0.492 112 P HA 0.390 nan 4.420 nan 0.000 0.274 112 P C -1.226 176.050 177.300 -0.040 0.000 1.246 112 P CA -0.472 62.663 63.100 0.058 0.000 0.795 112 P CB 0.551 32.296 31.700 0.074 0.000 1.006 113 L N 0.310 121.462 121.223 -0.118 0.000 2.371 113 L HA 0.488 4.835 4.340 0.012 0.000 0.262 113 L C -0.189 176.436 176.870 -0.407 0.000 1.006 113 L CA -0.673 53.962 54.840 -0.342 0.000 0.818 113 L CB 1.945 43.657 42.059 -0.579 0.000 1.354 113 L HN 0.218 nan 8.230 nan 0.000 0.415 114 D N 0.359 120.525 120.400 -0.389 0.000 2.472 114 D HA 0.329 4.976 4.640 0.012 0.000 0.234 114 D C -0.126 176.074 176.300 -0.165 0.000 1.088 114 D CA -0.213 53.638 54.000 -0.248 0.000 0.882 114 D CB 0.554 41.231 40.800 -0.205 0.000 1.037 114 D HN 0.298 nan 8.370 nan 0.000 0.520 115 F N 1.786 121.905 119.950 0.283 0.000 2.769 115 F HA 0.227 4.761 4.527 0.012 0.000 0.304 115 F C 2.274 178.278 175.800 0.340 0.000 1.158 115 F CA -0.272 57.913 58.000 0.308 0.000 1.398 115 F CB 0.101 39.225 39.000 0.206 0.000 1.094 115 F HN 0.269 nan 8.300 nan 0.000 0.553 116 R N 0.630 121.345 120.500 0.357 0.000 2.127 116 R HA -0.052 4.295 4.340 0.012 0.000 0.238 116 R C 1.365 177.652 176.300 -0.022 0.000 1.134 116 R CA 1.148 57.324 56.100 0.128 0.000 0.975 116 R CB 0.007 30.216 30.300 -0.152 0.000 0.865 116 R HN 0.226 nan 8.270 nan 0.000 0.447 117 R N -0.568 119.963 120.500 0.052 0.000 2.552 117 R HA 0.011 4.358 4.340 0.012 0.000 0.314 117 R C 0.401 176.927 176.300 0.377 0.000 1.041 117 R CA -0.274 55.890 56.100 0.106 0.000 1.076 117 R CB 0.102 30.211 30.300 -0.319 0.000 1.290 117 R HN 0.163 nan 8.270 nan 0.000 0.563 118 Y N 3.284 123.780 120.300 0.327 0.000 1.807 118 Y HA -0.344 4.213 4.550 0.012 0.000 0.160 118 Y C -1.169 174.831 175.900 0.166 0.000 1.054 118 Y CA 2.583 60.883 58.100 0.333 0.000 0.792 118 Y CB -1.730 36.936 38.460 0.342 0.000 0.659 118 Y HN 0.069 nan 8.280 nan 0.000 0.624 119 P HA -0.070 nan 4.420 nan 0.000 0.226 119 P C 0.128 176.819 177.300 -1.016 0.000 1.153 119 P CA 1.725 64.165 63.100 -1.099 0.000 0.777 119 P CB -0.273 30.828 31.700 -0.998 0.000 0.794 120 F N 0.523 120.405 119.950 -0.114 0.000 2.739 120 F HA 0.242 4.776 4.527 0.012 0.000 0.345 120 F C 0.332 176.031 175.800 -0.168 0.000 1.373 120 F CA -1.159 56.749 58.000 -0.153 0.000 1.160 120 F CB -0.032 38.926 39.000 -0.070 0.000 1.137 120 F HN -0.146 nan 8.300 nan 0.000 0.524 121 D N -0.913 119.486 120.400 -0.003 0.000 2.269 121 D HA 0.502 5.149 4.640 0.012 0.000 0.244 121 D C -0.509 175.832 176.300 0.068 0.000 0.992 121 D CA -0.729 53.280 54.000 0.015 0.000 0.894 121 D CB 2.004 42.865 40.800 0.102 0.000 1.248 121 D HN -0.088 nan 8.370 nan 0.000 0.468 122 S N 0.331 116.060 115.700 0.047 0.000 2.532 122 S HA 0.471 4.948 4.470 0.012 0.000 0.301 122 S C -0.755 173.876 174.600 0.053 0.000 1.083 122 S CA -0.761 57.498 58.200 0.099 0.000 1.025 122 S CB 1.456 64.671 63.200 0.025 0.000 1.056 122 S HN 0.346 nan 8.310 nan 0.000 0.494 123 Q N 1.124 120.945 119.800 0.034 0.000 2.399 123 Q HA 0.508 4.855 4.340 0.012 0.000 0.276 123 Q C -0.598 175.276 176.000 -0.209 0.000 1.098 123 Q CA -0.558 55.163 55.803 -0.137 0.000 0.827 123 Q CB 1.965 30.523 28.738 -0.300 0.000 1.386 123 Q HN 0.661 nan 8.270 nan 0.000 0.443 124 T N 1.247 115.652 114.554 -0.248 0.000 3.068 124 T HA 0.540 4.897 4.350 0.012 0.000 0.364 124 T C -0.547 173.837 174.700 -0.527 0.000 1.161 124 T CA -0.431 61.479 62.100 -0.318 0.000 1.155 124 T CB -0.459 68.286 68.868 -0.204 0.000 1.060 124 T HN 0.371 nan 8.240 nan 0.000 0.513 125 L N 4.943 125.834 121.223 -0.554 0.000 2.418 125 L HA 0.555 4.903 4.340 0.012 0.000 0.265 125 L C 0.669 177.194 176.870 -0.576 0.000 1.143 125 L CA -0.912 53.609 54.840 -0.531 0.000 0.809 125 L CB 0.606 42.231 42.059 -0.724 0.000 1.124 125 L HN 0.561 nan 8.230 nan 0.000 0.456 126 H N 2.861 121.902 119.070 -0.048 0.000 2.622 126 H HA 0.607 5.170 4.556 0.012 0.000 0.363 126 H C -0.716 174.496 175.328 -0.193 0.000 1.151 126 H CA -0.555 55.368 56.048 -0.208 0.000 1.184 126 H CB 2.613 32.078 29.762 -0.496 0.000 1.643 126 H HN 0.383 nan 8.280 nan 0.000 0.531 127 I N 1.555 122.051 120.570 -0.123 0.000 2.608 127 I HA 0.109 4.286 4.170 0.012 0.000 0.295 127 I C -0.410 175.563 176.117 -0.240 0.000 1.049 127 I CA -0.527 60.743 61.300 -0.049 0.000 1.063 127 I CB 2.028 40.134 38.000 0.177 0.000 1.248 127 I HN 0.483 nan 8.210 nan 0.000 0.424 128 Y N 3.605 123.907 120.300 0.003 0.000 2.740 128 Y HA 0.394 4.951 4.550 0.012 0.000 0.257 128 Y C -0.131 175.692 175.900 -0.128 0.000 1.064 128 Y CA -0.136 57.957 58.100 -0.012 0.000 1.351 128 Y CB 0.265 38.742 38.460 0.027 0.000 1.439 128 Y HN 0.261 nan 8.280 nan 0.000 0.488 129 L N 1.157 122.286 121.223 -0.158 0.000 2.706 129 L HA -0.187 4.160 4.340 0.012 0.000 0.666 129 L C -0.648 176.212 176.870 -0.017 0.000 1.021 129 L CA 0.110 54.822 54.840 -0.214 0.000 1.360 129 L CB -1.720 40.199 42.059 -0.234 0.000 1.957 129 L HN 0.208 nan 8.230 nan 0.000 0.920 130 I N -0.415 120.153 120.570 -0.004 0.000 3.204 130 I HA 0.934 5.111 4.170 0.012 0.000 0.313 130 I C 0.243 176.359 176.117 -0.001 0.000 1.082 130 I CA -1.253 60.061 61.300 0.023 0.000 1.033 130 I CB 2.026 40.030 38.000 0.007 0.000 1.304 130 I HN 0.195 nan 8.210 nan 0.000 0.536 131 V N 1.830 121.749 119.914 0.009 0.000 2.775 131 V HA 0.385 4.512 4.120 0.012 0.000 0.295 131 V C -1.073 175.022 176.094 0.003 0.000 1.226 131 V CA -0.414 61.877 62.300 -0.015 0.000 0.934 131 V CB 1.920 33.724 31.823 -0.031 0.000 1.056 131 V HN 0.865 nan 8.190 nan 0.000 0.436 132 R N 3.693 124.188 120.500 -0.008 0.000 2.428 132 R HA 0.744 5.091 4.340 0.012 0.000 0.294 132 R C -0.031 176.277 176.300 0.014 0.000 1.000 132 R CA -0.238 55.864 56.100 0.005 0.000 0.960 132 R CB 1.703 31.999 30.300 -0.007 0.000 1.076 132 R HN 0.839 nan 8.270 nan 0.000 0.475 133 S N 1.122 116.834 115.700 0.019 0.000 2.693 133 S HA 0.294 4.772 4.470 0.012 0.000 0.276 133 S C 0.560 175.171 174.600 0.018 0.000 1.192 133 S CA -0.963 57.249 58.200 0.020 0.000 0.994 133 S CB 1.889 65.096 63.200 0.012 0.000 1.012 133 S HN 0.485 nan 8.310 nan 0.000 0.550 134 V N 0.159 120.081 119.914 0.014 0.000 3.449 134 V HA 0.189 4.316 4.120 0.012 0.000 0.208 134 V C 0.729 176.817 176.094 -0.010 0.000 1.269 134 V CA 0.622 62.929 62.300 0.011 0.000 1.301 134 V CB -0.413 31.432 31.823 0.037 0.000 1.306 134 V HN 0.960 nan 8.190 nan 0.000 0.531 135 D N -1.589 118.793 120.400 -0.030 0.000 2.368 135 D HA 0.080 4.727 4.640 0.012 0.000 0.305 135 D C 0.283 176.550 176.300 -0.054 0.000 1.143 135 D CA 0.398 54.374 54.000 -0.040 0.000 0.847 135 D CB 0.300 41.072 40.800 -0.046 0.000 1.357 135 D HN 0.365 nan 8.370 nan 0.000 0.526 136 T N 0.839 115.351 114.554 -0.071 0.000 2.859 136 T HA 0.518 4.875 4.350 0.012 0.000 0.281 136 T C -0.231 174.443 174.700 -0.044 0.000 1.005 136 T CA -0.840 61.217 62.100 -0.072 0.000 1.025 136 T CB 1.792 70.588 68.868 -0.120 0.000 0.977 136 T HN -0.080 nan 8.240 nan 0.000 0.458 137 R N 2.327 122.809 120.500 -0.031 0.000 2.539 137 R HA 0.350 4.697 4.340 0.012 0.000 0.275 137 R C -0.432 175.864 176.300 -0.007 0.000 1.077 137 R CA -0.507 55.585 56.100 -0.014 0.000 1.097 137 R CB 0.045 30.338 30.300 -0.012 0.000 1.018 137 R HN 0.603 nan 8.270 nan 0.000 0.483 138 N N 1.595 120.299 118.700 0.007 0.000 2.446 138 N HA 0.390 5.137 4.740 0.012 0.000 0.265 138 N C -0.593 174.925 175.510 0.013 0.000 0.975 138 N CA -0.270 52.789 53.050 0.015 0.000 0.928 138 N CB 1.528 40.030 38.487 0.024 0.000 1.160 138 N HN 0.348 nan 8.380 nan 0.000 0.495 139 I N 2.245 122.823 120.570 0.014 0.000 2.412 139 I HA 0.370 4.547 4.170 0.012 0.000 0.296 139 I C 0.077 176.208 176.117 0.023 0.000 0.987 139 I CA -1.170 60.137 61.300 0.011 0.000 1.180 139 I CB 1.322 39.324 38.000 0.003 0.000 1.340 139 I HN 0.206 nan 8.210 nan 0.000 0.455 140 V N 5.055 124.983 119.914 0.023 0.000 2.837 140 V HA 0.719 4.846 4.120 0.012 0.000 0.310 140 V C -0.334 175.780 176.094 0.033 0.000 1.059 140 V CA -0.684 61.638 62.300 0.037 0.000 1.004 140 V CB 1.972 33.819 31.823 0.040 0.000 1.045 140 V HN 0.683 nan 8.190 nan 0.000 0.465 141 L N 0.699 121.951 121.223 0.049 0.000 2.794 141 L HA 0.751 5.098 4.340 0.012 0.000 0.261 141 L C -0.437 176.465 176.870 0.053 0.000 0.989 141 L CA -0.568 54.291 54.840 0.031 0.000 0.900 141 L CB 2.027 44.098 42.059 0.020 0.000 1.473 141 L HN 1.047 nan 8.230 nan 0.000 0.414 142 A N 1.607 124.440 122.820 0.021 0.000 2.310 142 A HA 0.686 5.013 4.320 0.012 0.000 0.299 142 A C -0.929 176.684 177.584 0.049 0.000 1.147 142 A CA -0.344 51.719 52.037 0.044 0.000 0.818 142 A CB 1.167 20.134 19.000 -0.054 0.000 1.096 142 A HN 0.336 nan 8.150 nan 0.000 0.495 143 V N 3.355 123.318 119.914 0.083 0.000 2.313 143 V HA 0.156 4.284 4.120 0.012 0.000 0.278 143 V C -0.090 176.046 176.094 0.069 0.000 1.017 143 V CA -0.411 61.930 62.300 0.067 0.000 0.823 143 V CB 1.090 32.958 31.823 0.075 0.000 1.010 143 V HN 0.969 nan 8.190 nan 0.000 0.443 144 D N 3.934 124.360 120.400 0.043 0.000 2.392 144 D HA -0.043 4.604 4.640 0.012 0.000 0.228 144 D C 1.609 177.944 176.300 0.058 0.000 1.003 144 D CA 0.748 54.771 54.000 0.038 0.000 0.917 144 D CB 0.472 41.279 40.800 0.011 0.000 0.890 144 D HN 0.495 nan 8.370 nan 0.000 0.532 145 L N -0.114 121.146 121.223 0.061 0.000 2.446 145 L HA 0.065 4.412 4.340 0.012 0.000 0.219 145 L C 1.429 178.351 176.870 0.087 0.000 1.116 145 L CA 0.584 55.462 54.840 0.064 0.000 0.844 145 L CB 0.206 42.290 42.059 0.041 0.000 0.970 145 L HN -0.214 nan 8.230 nan 0.000 0.457 146 E N -0.548 119.715 120.200 0.105 0.000 2.501 146 E HA -0.003 4.354 4.350 0.012 0.000 0.201 146 E C 1.569 178.299 176.600 0.217 0.000 1.016 146 E CA -0.049 56.438 56.400 0.145 0.000 0.920 146 E CB 0.450 30.217 29.700 0.111 0.000 1.023 146 E HN 0.062 nan 8.360 nan 0.000 0.474 147 K N 0.715 121.222 120.400 0.178 0.000 2.380 147 K HA 0.019 4.347 4.320 0.012 0.000 0.198 147 K C 1.245 177.905 176.600 0.100 0.000 1.070 147 K CA 0.644 57.021 56.287 0.149 0.000 1.040 147 K CB 0.632 33.197 32.500 0.109 0.000 0.903 147 K HN 0.143 nan 8.250 nan 0.000 0.549 148 V N 0.315 120.324 119.914 0.158 0.000 3.437 148 V HA 0.052 4.179 4.120 0.012 0.000 0.276 148 V C 0.934 177.178 176.094 0.250 0.000 1.233 148 V CA 0.592 62.997 62.300 0.176 0.000 1.205 148 V CB -2.056 29.881 31.823 0.192 0.000 0.893 148 V HN 0.205 nan 8.190 nan 0.000 0.562 149 G N 1.243 110.215 108.800 0.286 0.000 2.209 149 G HA2 0.268 4.235 3.960 0.012 0.000 0.271 149 G HA3 0.268 4.235 3.960 0.012 0.000 0.271 149 G C -0.066 174.880 174.900 0.076 0.000 1.111 149 G CA 0.426 45.623 45.100 0.161 0.000 1.092 149 G HN 0.869 nan 8.290 nan 0.000 0.416 150 K N 2.278 122.343 120.400 -0.559 0.000 2.815 150 K HA -0.057 4.270 4.320 0.012 0.000 0.322 150 K C -0.665 175.653 176.600 -0.471 0.000 1.266 150 K CA -0.631 55.464 56.287 -0.321 0.000 1.076 150 K CB -0.018 32.475 32.500 -0.011 0.000 1.371 150 K HN 0.600 nan 8.250 nan 0.000 0.431 151 N N 1.097 119.575 118.700 -0.370 0.000 2.328 151 N HA 0.094 4.841 4.740 0.012 0.000 0.277 151 N C -0.230 175.262 175.510 -0.030 0.000 1.286 151 N CA -0.300 52.692 53.050 -0.097 0.000 0.949 151 N CB 0.472 38.951 38.487 -0.014 0.000 1.136 151 N HN 0.430 nan 8.380 nan 0.000 0.550 152 D N -0.140 120.270 120.400 0.016 0.000 2.395 152 D HA 0.122 4.769 4.640 0.012 0.000 0.226 152 D C -0.657 175.628 176.300 -0.026 0.000 1.146 152 D CA 0.416 54.417 54.000 0.002 0.000 0.830 152 D CB 0.145 40.956 40.800 0.019 0.000 0.958 152 D HN 0.368 nan 8.370 nan 0.000 0.501 153 D N -0.274 120.104 120.400 -0.036 0.000 2.538 153 D HA 0.026 4.673 4.640 0.012 0.000 0.241 153 D C 0.398 176.668 176.300 -0.051 0.000 1.297 153 D CA -0.034 53.926 54.000 -0.067 0.000 0.804 153 D CB 1.354 42.121 40.800 -0.056 0.000 1.122 153 D HN -0.027 nan 8.370 nan 0.000 0.519 154 V N 0.935 120.830 119.914 -0.031 0.000 2.475 154 V HA 0.027 4.154 4.120 0.012 0.000 0.292 154 V C 1.377 177.527 176.094 0.093 0.000 1.003 154 V CA 0.042 62.346 62.300 0.007 0.000 1.120 154 V CB -0.428 31.367 31.823 -0.047 0.000 0.937 154 V HN 0.001 nan 8.190 nan 0.000 0.476 155 F N 3.947 123.895 119.950 -0.004 0.000 2.123 155 F HA 0.280 4.814 4.527 0.012 0.000 0.276 155 F C 1.206 177.030 175.800 0.039 0.000 1.198 155 F CA 0.196 58.209 58.000 0.022 0.000 1.102 155 F CB 0.247 39.271 39.000 0.041 0.000 1.023 155 F HN 0.522 nan 8.300 nan 0.000 0.506 156 L N 2.466 123.858 121.223 0.281 0.000 3.423 156 L HA -0.166 4.181 4.340 0.012 0.000 0.671 156 L C -0.198 176.781 176.870 0.182 0.000 1.083 156 L CA 0.622 55.526 54.840 0.106 0.000 1.201 156 L CB -1.999 40.079 42.059 0.030 0.000 1.578 156 L HN 0.532 nan 8.230 nan 0.000 0.839 157 T N 0.684 115.206 114.554 -0.053 0.000 2.946 157 T HA 0.437 4.794 4.350 0.012 0.000 0.312 157 T C 1.546 176.365 174.700 0.199 0.000 1.066 157 T CA 0.198 62.305 62.100 0.012 0.000 1.138 157 T CB 0.970 69.734 68.868 -0.173 0.000 1.014 157 T HN 2.213 nan 8.240 nan 0.000 0.544 158 G N 1.399 110.276 108.800 0.128 0.000 2.168 158 G HA2 -0.220 3.747 3.960 0.012 0.000 0.257 158 G HA3 -0.220 3.747 3.960 0.012 0.000 0.257 158 G C -0.330 174.431 174.900 -0.232 0.000 0.997 158 G CA 0.070 45.152 45.100 -0.030 0.000 0.708 158 G HN 0.847 nan 8.290 nan 0.000 0.520 159 W N -0.123 121.182 121.300 0.008 0.000 3.129 159 W HA 0.534 5.202 4.660 0.012 0.000 0.333 159 W C -0.660 175.849 176.519 -0.015 0.000 1.141 159 W CA -0.975 56.359 57.345 -0.018 0.000 1.224 159 W CB 1.336 30.772 29.460 -0.041 0.000 1.393 159 W HN -0.055 nan 8.180 nan 0.000 0.499 160 D N 3.183 123.704 120.400 0.201 0.000 2.277 160 D HA 0.324 4.971 4.640 0.012 0.000 0.249 160 D C -0.239 176.134 176.300 0.122 0.000 1.134 160 D CA -0.065 54.005 54.000 0.115 0.000 0.863 160 D CB 1.473 42.305 40.800 0.053 0.000 1.143 160 D HN 0.203 nan 8.370 nan 0.000 0.458 161 I N 2.535 123.148 120.570 0.071 0.000 2.312 161 I HA 0.035 4.212 4.170 0.012 0.000 0.291 161 I C 1.343 177.470 176.117 0.016 0.000 1.031 161 I CA -0.223 61.091 61.300 0.022 0.000 1.293 161 I CB 1.287 39.281 38.000 -0.010 0.000 1.403 161 I HN 0.248 nan 8.210 nan 0.000 0.484 162 E N 3.214 123.420 120.200 0.010 0.000 2.102 162 E HA 0.026 4.383 4.350 0.012 0.000 0.190 162 E C -0.267 176.346 176.600 0.022 0.000 0.971 162 E CA 0.595 57.005 56.400 0.016 0.000 0.821 162 E CB 0.422 30.131 29.700 0.015 0.000 0.777 162 E HN 0.721 nan 8.360 nan 0.000 0.460 163 S N -1.195 114.522 115.700 0.028 0.000 2.583 163 S HA 0.265 4.742 4.470 0.012 0.000 0.294 163 S C -1.236 173.454 174.600 0.150 0.000 1.121 163 S CA -0.873 57.368 58.200 0.068 0.000 0.910 163 S CB -0.263 62.965 63.200 0.047 0.000 1.102 163 S HN 0.156 nan 8.310 nan 0.000 0.451 164 F N 3.692 123.630 119.950 -0.021 0.000 2.361 164 F HA 0.607 5.141 4.527 0.012 0.000 0.364 164 F C 0.537 176.354 175.800 0.030 0.000 1.117 164 F CA -0.124 57.876 58.000 0.001 0.000 1.071 164 F CB 0.969 39.974 39.000 0.007 0.000 1.188 164 F HN 1.003 nan 8.300 nan 0.000 0.464 165 T N 2.406 116.962 114.554 0.002 0.000 2.693 165 T HA 0.935 5.292 4.350 0.012 0.000 0.278 165 T C -0.838 173.698 174.700 -0.275 0.000 0.994 165 T CA -0.942 61.066 62.100 -0.153 0.000 1.033 165 T CB 1.834 70.670 68.868 -0.053 0.000 1.342 165 T HN 0.745 nan 8.240 nan 0.000 0.538 166 A N -0.051 122.598 122.820 -0.283 0.000 2.605 166 A HA 0.628 4.955 4.320 0.012 0.000 0.294 166 A C -1.033 176.385 177.584 -0.276 0.000 1.062 166 A CA -0.807 50.982 52.037 -0.413 0.000 0.682 166 A CB 1.317 19.725 19.000 -0.987 0.000 1.278 166 A HN 0.939 nan 8.150 nan 0.000 0.410 167 V N 3.595 123.373 119.914 -0.226 0.000 2.381 167 V HA 0.134 4.261 4.120 0.012 0.000 0.257 167 V C 1.895 177.901 176.094 -0.147 0.000 1.057 167 V CA 0.548 62.769 62.300 -0.133 0.000 1.013 167 V CB 0.033 31.817 31.823 -0.066 0.000 1.069 167 V HN 1.214 nan 8.190 nan 0.000 0.484 168 V N 2.936 122.776 119.914 -0.123 0.000 2.250 168 V HA -0.166 3.961 4.120 0.012 0.000 0.250 168 V C 1.209 177.256 176.094 -0.078 0.000 1.060 168 V CA 1.228 63.467 62.300 -0.101 0.000 1.030 168 V CB -0.643 31.137 31.823 -0.072 0.000 0.643 168 V HN 0.683 nan 8.190 nan 0.000 0.445 169 K N 2.814 123.174 120.400 -0.068 0.000 2.383 169 K HA 0.334 4.661 4.320 0.012 0.000 0.286 169 K C -2.223 174.336 176.600 -0.067 0.000 1.051 169 K CA -1.414 54.836 56.287 -0.061 0.000 0.974 169 K CB 0.627 33.092 32.500 -0.059 0.000 0.968 169 K HN 0.460 nan 8.250 nan 0.000 0.475 170 P HA 0.156 nan 4.420 nan 0.000 0.276 170 P C -1.122 176.106 177.300 -0.121 0.000 1.261 170 P CA -0.628 62.432 63.100 -0.067 0.000 0.800 170 P CB 0.791 32.464 31.700 -0.045 0.000 1.066 171 A N 1.620 124.336 122.820 -0.174 0.000 2.285 171 A HA 0.444 4.771 4.320 0.012 0.000 0.310 171 A C -0.559 176.701 177.584 -0.541 0.000 1.266 171 A CA -0.564 51.256 52.037 -0.362 0.000 0.832 171 A CB -0.432 18.312 19.000 -0.426 0.000 1.163 171 A HN 0.425 nan 8.150 nan 0.000 0.499 172 N N 2.048 120.487 118.700 -0.434 0.000 2.439 172 N HA 0.564 5.311 4.740 0.012 0.000 0.249 172 N C -0.884 174.403 175.510 -0.373 0.000 1.003 172 N CA 0.062 52.927 53.050 -0.308 0.000 0.942 172 N CB 0.381 38.786 38.487 -0.136 0.000 1.115 172 N HN 0.495 nan 8.380 nan 0.000 0.505 173 F N 0.463 120.388 119.950 -0.041 0.000 2.380 173 F HA 0.657 5.191 4.527 0.012 0.000 0.319 173 F C 0.949 176.729 175.800 -0.033 0.000 1.113 173 F CA -1.270 56.705 58.000 -0.041 0.000 1.056 173 F CB 0.791 39.762 39.000 -0.048 0.000 1.289 173 F HN 0.290 nan 8.300 nan 0.000 0.515 174 A N 2.074 125.007 122.820 0.188 0.000 2.277 174 A HA 0.655 4.982 4.320 0.012 0.000 0.318 174 A C -1.541 176.095 177.584 0.086 0.000 1.339 174 A CA -0.446 51.652 52.037 0.101 0.000 0.875 174 A CB 0.426 19.458 19.000 0.053 0.000 1.158 174 A HN 0.620 nan 8.150 nan 0.000 0.514 175 L N 2.312 123.568 121.223 0.054 0.000 2.366 175 L HA 0.475 4.823 4.340 0.012 0.000 0.266 175 L C 0.024 176.887 176.870 -0.011 0.000 1.010 175 L CA 0.302 55.141 54.840 -0.002 0.000 0.879 175 L CB -0.133 41.889 42.059 -0.061 0.000 1.228 175 L HN 0.906 nan 8.230 nan 0.000 0.439 176 E N 2.730 122.924 120.200 -0.010 0.000 2.298 176 E HA -0.250 4.107 4.350 0.012 0.000 0.235 176 E C -0.428 176.169 176.600 -0.005 0.000 1.167 176 E CA 0.739 57.132 56.400 -0.011 0.000 0.708 176 E CB -1.288 28.400 29.700 -0.020 0.000 1.236 176 E HN 0.911 nan 8.360 nan 0.000 0.386 177 D N -0.548 119.853 120.400 0.000 0.000 2.723 177 D HA -0.202 4.446 4.640 0.012 0.000 0.236 177 D C -0.322 175.980 176.300 0.003 0.000 1.138 177 D CA 1.575 55.576 54.000 0.001 0.000 0.676 177 D CB -0.259 40.540 40.800 -0.002 0.000 1.069 177 D HN 0.404 nan 8.370 nan 0.000 0.430 178 R N -0.015 120.490 120.500 0.008 0.000 3.008 178 R HA 0.224 4.571 4.340 0.012 0.000 0.284 178 R C -1.223 175.091 176.300 0.023 0.000 1.187 178 R CA -0.896 55.210 56.100 0.010 0.000 1.139 178 R CB 0.686 30.989 30.300 0.005 0.000 1.273 178 R HN 0.109 nan 8.270 nan 0.000 0.410 179 L N 1.232 122.471 121.223 0.027 0.000 2.453 179 L HA 0.407 4.754 4.340 0.012 0.000 0.272 179 L C -0.315 176.590 176.870 0.058 0.000 1.182 179 L CA 0.595 55.463 54.840 0.047 0.000 0.858 179 L CB 0.495 42.571 42.059 0.028 0.000 1.120 179 L HN 0.558 nan 8.230 nan 0.000 0.474 180 E N 1.874 122.141 120.200 0.112 0.000 2.264 180 E HA 0.641 4.999 4.350 0.012 0.000 0.260 180 E C -1.036 175.663 176.600 0.164 0.000 0.961 180 E CA -0.982 55.493 56.400 0.125 0.000 0.834 180 E CB 1.808 31.579 29.700 0.119 0.000 1.230 180 E HN 0.713 nan 8.360 nan 0.000 0.412 181 S N 0.826 116.602 115.700 0.128 0.000 2.672 181 S HA 0.280 4.757 4.470 0.012 0.000 0.291 181 S C -1.351 173.316 174.600 0.112 0.000 1.145 181 S CA -0.760 57.491 58.200 0.084 0.000 1.013 181 S CB 0.687 63.904 63.200 0.029 0.000 1.017 181 S HN 0.412 nan 8.310 nan 0.000 0.487 182 K N 5.414 125.898 120.400 0.140 0.000 2.259 182 K HA 0.633 4.960 4.320 0.012 0.000 0.252 182 K C -1.326 175.336 176.600 0.104 0.000 0.936 182 K CA -0.699 55.686 56.287 0.163 0.000 0.810 182 K CB 1.021 33.713 32.500 0.321 0.000 1.143 182 K HN 0.638 nan 8.250 nan 0.000 0.427 183 L N 1.564 122.872 121.223 0.141 0.000 2.304 183 L HA 0.397 4.744 4.340 0.012 0.000 0.268 183 L C -0.767 176.247 176.870 0.239 0.000 1.010 183 L CA -0.940 53.970 54.840 0.116 0.000 0.813 183 L CB 1.846 43.964 42.059 0.097 0.000 1.315 183 L HN 0.707 nan 8.230 nan 0.000 0.445 184 D N 0.297 120.764 120.400 0.111 0.000 2.440 184 D HA 0.244 4.891 4.640 0.012 0.000 0.252 184 D C -1.409 174.880 176.300 -0.018 0.000 1.180 184 D CA -0.257 53.852 54.000 0.181 0.000 0.894 184 D CB 0.575 41.513 40.800 0.230 0.000 1.111 184 D HN 0.104 nan 8.370 nan 0.000 0.544 185 Y N 1.969 122.289 120.300 0.033 0.000 2.383 185 Y HA 0.307 4.865 4.550 0.012 0.000 0.344 185 Y C 0.691 176.718 175.900 0.210 0.000 0.986 185 Y CA -0.289 57.870 58.100 0.098 0.000 1.175 185 Y CB 1.191 39.758 38.460 0.179 0.000 1.152 185 Y HN 0.150 nan 8.280 nan 0.000 0.511 186 Q N 3.649 123.627 119.800 0.297 0.000 2.340 186 Q HA 0.357 4.704 4.340 0.012 0.000 0.259 186 Q C -1.345 174.810 176.000 0.259 0.000 0.964 186 Q CA -1.006 54.891 55.803 0.158 0.000 0.900 186 Q CB 1.871 30.649 28.738 0.067 0.000 1.228 186 Q HN 0.481 nan 8.270 nan 0.000 0.449 187 L N 3.999 125.210 121.223 -0.019 0.000 2.277 187 L HA 0.333 4.680 4.340 0.012 0.000 0.284 187 L C -0.818 175.904 176.870 -0.245 0.000 1.028 187 L CA -0.049 54.692 54.840 -0.165 0.000 0.835 187 L CB 0.646 42.441 42.059 -0.440 0.000 1.215 187 L HN 0.427 nan 8.230 nan 0.000 0.425 188 R N 6.541 126.959 120.500 -0.135 0.000 2.265 188 R HA 0.633 4.980 4.340 0.012 0.000 0.319 188 R C -0.900 175.335 176.300 -0.108 0.000 1.006 188 R CA -0.473 55.549 56.100 -0.129 0.000 0.880 188 R CB 1.179 31.443 30.300 -0.060 0.000 1.077 188 R HN 0.766 nan 8.270 nan 0.000 0.454 189 I N -0.993 119.513 120.570 -0.108 0.000 2.656 189 I HA 0.413 4.590 4.170 0.012 0.000 0.292 189 I C 0.010 176.255 176.117 0.212 0.000 1.144 189 I CA -0.927 60.381 61.300 0.014 0.000 1.038 189 I CB 2.306 40.237 38.000 -0.116 0.000 1.244 189 I HN 0.406 nan 8.210 nan 0.000 0.420 190 S N 4.337 120.188 115.700 0.252 0.000 2.617 190 S HA 0.633 5.110 4.470 0.012 0.000 0.283 190 S C -0.186 174.557 174.600 0.239 0.000 1.189 190 S CA -0.772 57.570 58.200 0.236 0.000 1.036 190 S CB 1.870 65.142 63.200 0.119 0.000 1.014 190 S HN 0.885 nan 8.310 nan 0.000 0.522 191 R N 0.721 121.158 120.500 -0.105 0.000 2.531 191 R HA 0.228 4.575 4.340 0.012 0.000 0.273 191 R C -0.241 175.831 176.300 -0.379 0.000 1.070 191 R CA -0.181 55.501 56.100 -0.697 0.000 1.112 191 R CB 0.356 30.069 30.300 -0.980 0.000 1.049 191 R HN 0.796 nan 8.270 nan 0.000 0.508 192 Q N 3.892 123.395 119.800 -0.495 0.000 3.027 192 Q HA 0.073 4.420 4.340 0.012 0.000 0.260 192 Q C -1.063 174.644 176.000 -0.489 0.000 1.379 192 Q CA -0.371 55.189 55.803 -0.406 0.000 1.038 192 Q CB -0.086 28.484 28.738 -0.281 0.000 1.578 192 Q HN 0.490 nan 8.270 nan 0.000 0.571 193 Y N -0.952 119.051 120.300 -0.495 0.000 2.712 193 Y HA 0.135 4.692 4.550 0.012 0.000 0.333 193 Y C 0.352 176.184 175.900 -0.115 0.000 1.225 193 Y CA -0.188 57.521 58.100 -0.651 0.000 1.499 193 Y CB 0.244 38.281 38.460 -0.705 0.000 1.288 193 Y HN 0.474 nan 8.280 nan 0.000 0.575 194 F N 0.323 120.151 119.950 -0.204 0.000 1.771 194 F HA -0.177 4.357 4.527 0.012 0.000 0.252 194 F C 1.719 177.558 175.800 0.066 0.000 1.272 194 F CA 0.921 58.873 58.000 -0.081 0.000 1.227 194 F CB -1.046 37.810 39.000 -0.240 0.000 2.086 194 F HN 0.403 nan 8.300 nan 0.000 0.104 195 S N 0.867 116.688 115.700 0.202 0.000 2.488 195 S HA -0.186 4.291 4.470 0.012 0.000 0.246 195 S C 1.372 176.022 174.600 0.083 0.000 0.992 195 S CA 1.584 59.838 58.200 0.089 0.000 0.963 195 S CB -0.983 62.357 63.200 0.233 0.000 0.754 195 S HN 0.573 nan 8.310 nan 0.000 0.519 196 Y N 0.827 121.037 120.300 -0.151 0.000 2.561 196 Y HA 0.309 4.866 4.550 0.012 0.000 0.291 196 Y C 1.774 177.592 175.900 -0.137 0.000 1.141 196 Y CA -0.777 57.233 58.100 -0.149 0.000 1.303 196 Y CB -0.573 37.748 38.460 -0.231 0.000 1.015 196 Y HN 0.301 nan 8.280 nan 0.000 0.547 197 I N -0.129 120.415 120.570 -0.043 0.000 2.594 197 I HA -0.041 4.136 4.170 0.012 0.000 0.237 197 I C -0.642 175.375 176.117 -0.167 0.000 1.071 197 I CA 0.207 61.450 61.300 -0.096 0.000 1.427 197 I CB -1.220 36.720 38.000 -0.101 0.000 1.218 197 I HN -0.111 nan 8.210 nan 0.000 0.444 198 P HA -0.093 nan 4.420 nan 0.000 0.223 198 P C 0.709 177.950 177.300 -0.099 0.000 1.144 198 P CA 1.435 64.435 63.100 -0.167 0.000 0.783 198 P CB -0.027 31.555 31.700 -0.197 0.000 0.771 199 N N -2.323 116.322 118.700 -0.092 0.000 2.273 199 N HA 0.128 4.875 4.740 0.012 0.000 0.192 199 N C 0.952 176.485 175.510 0.039 0.000 1.132 199 N CA 0.384 53.416 53.050 -0.030 0.000 0.887 199 N CB 0.764 39.214 38.487 -0.062 0.000 1.048 199 N HN 0.104 nan 8.380 nan 0.000 0.490 200 I N 0.215 120.773 120.570 -0.019 0.000 3.685 200 I HA 0.087 4.264 4.170 0.012 0.000 0.258 200 I C 1.875 177.916 176.117 -0.127 0.000 1.135 200 I CA 0.045 61.356 61.300 0.019 0.000 1.436 200 I CB -0.525 37.461 38.000 -0.024 0.000 1.670 200 I HN -0.190 nan 8.210 nan 0.000 0.424 201 I N 1.714 122.222 120.570 -0.103 0.000 2.090 201 I HA -0.245 3.932 4.170 0.012 0.000 0.236 201 I C 2.733 178.676 176.117 -0.291 0.000 1.064 201 I CA 1.682 62.907 61.300 -0.125 0.000 1.324 201 I CB -1.013 36.984 38.000 -0.004 0.000 1.044 201 I HN 0.144 nan 8.210 nan 0.000 0.399 202 L N 0.401 121.418 121.223 -0.343 0.000 1.955 202 L HA -0.187 4.160 4.340 0.012 0.000 0.213 202 L C 0.030 176.367 176.870 -0.888 0.000 1.072 202 L CA 2.132 56.579 54.840 -0.656 0.000 0.755 202 L CB -2.370 39.328 42.059 -0.601 0.000 0.888 202 L HN 0.149 nan 8.230 nan 0.000 0.432 203 P HA -0.227 nan 4.420 nan 0.000 0.217 203 P C 1.913 178.786 177.300 -0.713 0.000 1.151 203 P CA 1.668 64.496 63.100 -0.454 0.000 0.849 203 P CB -0.045 31.551 31.700 -0.172 0.000 0.787 204 M N -1.605 117.486 119.600 -0.849 0.000 2.086 204 M HA -0.159 4.328 4.480 0.012 0.000 0.261 204 M C 2.001 177.961 176.300 -0.567 0.000 1.067 204 M CA 1.809 56.631 55.300 -0.796 0.000 1.116 204 M CB -0.658 31.615 32.600 -0.546 0.000 1.348 204 M HN -0.072 nan 8.290 nan 0.000 0.407 205 L N -0.853 120.005 121.223 -0.608 0.000 1.976 205 L HA -0.246 4.101 4.340 0.012 0.000 0.209 205 L C 2.282 178.570 176.870 -0.971 0.000 1.071 205 L CA 1.654 55.997 54.840 -0.828 0.000 0.746 205 L CB -0.810 40.835 42.059 -0.690 0.000 0.890 205 L HN 0.282 nan 8.230 nan 0.000 0.432 206 F N 0.569 120.160 119.950 -0.599 0.000 2.063 206 F HA -0.378 4.156 4.527 0.012 0.000 0.298 206 F C 2.570 178.162 175.800 -0.347 0.000 1.105 206 F CA 1.582 59.371 58.000 -0.353 0.000 1.215 206 F CB -0.552 38.341 39.000 -0.179 0.000 0.972 206 F HN 0.184 nan 8.300 nan 0.000 0.483 207 I N -0.877 119.602 120.570 -0.150 0.000 2.361 207 I HA -0.230 3.947 4.170 0.012 0.000 0.251 207 I C 2.275 178.238 176.117 -0.257 0.000 1.133 207 I CA 1.299 62.518 61.300 -0.136 0.000 1.413 207 I CB -0.614 37.337 38.000 -0.081 0.000 1.073 207 I HN 0.171 nan 8.210 nan 0.000 0.424 208 L N 0.594 121.518 121.223 -0.498 0.000 2.083 208 L HA -0.113 4.234 4.340 0.012 0.000 0.209 208 L C 2.206 178.471 176.870 -1.008 0.000 1.083 208 L CA 1.859 56.192 54.840 -0.844 0.000 0.752 208 L CB -0.596 40.836 42.059 -1.045 0.000 0.899 208 L HN 0.111 nan 8.230 nan 0.000 0.433 209 F N 0.142 119.704 119.950 -0.647 0.000 2.060 209 F HA -0.119 4.414 4.527 0.011 0.000 0.295 209 F C 2.458 178.079 175.800 -0.299 0.000 1.120 209 F CA 1.168 58.892 58.000 -0.461 0.000 1.205 209 F CB -1.312 37.642 39.000 -0.077 0.000 0.986 209 F HN -0.018 nan 8.300 nan 0.000 0.470 210 I N 0.188 120.752 120.570 -0.011 0.000 2.181 210 I HA -0.432 3.746 4.170 0.012 0.000 0.247 210 I C 2.712 178.761 176.117 -0.113 0.000 1.081 210 I CA 1.814 63.084 61.300 -0.050 0.000 1.340 210 I CB -0.873 37.097 38.000 -0.050 0.000 1.036 210 I HN 0.267 nan 8.210 nan 0.000 0.417 211 S N 1.817 117.355 115.700 -0.269 0.000 2.372 211 S HA -0.234 4.243 4.470 0.012 0.000 0.227 211 S C 1.396 175.860 174.600 -0.226 0.000 1.044 211 S CA 2.048 60.044 58.200 -0.340 0.000 1.050 211 S CB -0.576 62.149 63.200 -0.791 0.000 0.901 211 S HN 0.664 nan 8.310 nan 0.000 0.447 212 W N 0.740 121.870 121.300 -0.284 0.000 3.067 212 W HA 0.593 5.259 4.660 0.010 0.000 0.417 212 W C 1.417 177.767 176.519 -0.281 0.000 1.029 212 W CA -0.560 56.465 57.345 -0.533 0.000 1.992 212 W CB -1.512 27.603 29.460 -0.575 0.000 1.122 212 W HN 0.081 nan 8.180 nan 0.000 0.681 213 T N 1.297 115.942 114.554 0.152 0.000 2.929 213 T HA -0.037 4.320 4.350 0.012 0.000 0.271 213 T C 1.771 176.612 174.700 0.236 0.000 1.085 213 T CA 1.919 64.093 62.100 0.123 0.000 1.125 213 T CB -0.165 68.707 68.868 0.007 0.000 0.874 213 T HN 0.296 nan 8.240 nan 0.000 0.494 214 A N -0.558 122.311 122.820 0.082 0.000 2.268 214 A HA 0.330 4.657 4.320 0.012 0.000 0.221 214 A C 1.412 179.146 177.584 0.248 0.000 1.287 214 A CA -0.003 52.104 52.037 0.116 0.000 0.902 214 A CB -0.927 18.095 19.000 0.037 0.000 0.877 214 A HN 0.681 nan 8.150 nan 0.000 0.487 215 F N -2.113 118.026 119.950 0.315 0.000 2.530 215 F HA -0.002 4.531 4.527 0.010 0.000 0.292 215 F C 1.366 177.109 175.800 -0.095 0.000 1.109 215 F CA -0.307 57.695 58.000 0.004 0.000 1.450 215 F CB 0.144 38.988 39.000 -0.260 0.000 1.114 215 F HN 0.472 nan 8.300 nan 0.000 0.560 216 W N 1.278 122.673 121.300 0.158 0.000 3.314 216 W HA 0.256 4.922 4.660 0.009 0.000 0.419 216 W C 0.458 177.016 176.519 0.065 0.000 1.021 216 W CA 0.050 57.443 57.345 0.080 0.000 1.935 216 W CB -0.078 29.414 29.460 0.053 0.000 1.008 216 W HN -0.176 nan 8.180 nan 0.000 0.803 217 S N -0.703 115.147 115.700 0.250 0.000 2.627 217 S HA 0.532 5.009 4.470 0.012 0.000 0.283 217 S C 0.553 175.236 174.600 0.140 0.000 1.127 217 S CA -0.277 58.029 58.200 0.177 0.000 0.863 217 S CB 1.903 65.202 63.200 0.165 0.000 1.121 217 S HN -0.019 nan 8.310 nan 0.000 0.479 218 T N 0.637 115.265 114.554 0.123 0.000 2.966 218 T HA 0.158 4.516 4.350 0.012 0.000 0.254 218 T C 0.406 175.203 174.700 0.161 0.000 0.961 218 T CA 0.232 62.406 62.100 0.123 0.000 0.915 218 T CB -0.075 68.844 68.868 0.085 0.000 1.186 218 T HN 0.748 nan 8.240 nan 0.000 0.505 219 S N 2.509 118.293 115.700 0.140 0.000 2.457 219 S HA 0.165 4.642 4.470 0.012 0.000 0.294 219 S C 0.830 175.533 174.600 0.172 0.000 1.201 219 S CA -0.666 57.621 58.200 0.147 0.000 1.112 219 S CB 0.045 63.303 63.200 0.097 0.000 1.018 219 S HN 0.284 nan 8.310 nan 0.000 0.511 220 Y N 3.078 123.409 120.300 0.051 0.000 2.128 220 Y HA -0.182 4.373 4.550 0.008 0.000 0.284 220 Y C 2.384 178.265 175.900 -0.032 0.000 1.154 220 Y CA 2.294 60.364 58.100 -0.049 0.000 1.149 220 Y CB -0.324 37.959 38.460 -0.295 0.000 0.976 220 Y HN 0.745 nan 8.280 nan 0.000 0.505 221 E N 0.349 120.574 120.200 0.042 0.000 2.070 221 E HA -0.211 4.146 4.350 0.012 0.000 0.197 221 E C 2.033 178.597 176.600 -0.060 0.000 1.004 221 E CA 1.534 57.914 56.400 -0.033 0.000 0.805 221 E CB -0.548 29.170 29.700 0.029 0.000 0.744 221 E HN 0.477 nan 8.360 nan 0.000 0.451 222 A N 0.010 122.824 122.820 -0.010 0.000 2.251 222 A HA 0.047 4.374 4.320 0.012 0.000 0.209 222 A C 1.570 179.146 177.584 -0.013 0.000 1.187 222 A CA 0.328 52.361 52.037 -0.006 0.000 0.823 222 A CB -0.112 18.902 19.000 0.023 0.000 0.846 222 A HN 0.108 nan 8.150 nan 0.000 0.486 223 N N -0.449 118.227 118.700 -0.041 0.000 2.439 223 N HA -0.044 4.703 4.740 0.012 0.000 0.176 223 N C 1.876 177.320 175.510 -0.110 0.000 1.029 223 N CA 1.538 54.567 53.050 -0.036 0.000 0.886 223 N CB -0.013 38.490 38.487 0.028 0.000 1.057 223 N HN 0.381 nan 8.380 nan 0.000 0.437 224 V N -1.476 118.289 119.914 -0.249 0.000 2.323 224 V HA -0.060 4.067 4.120 0.012 0.000 0.244 224 V C 1.834 177.860 176.094 -0.114 0.000 1.041 224 V CA 1.762 63.922 62.300 -0.233 0.000 1.025 224 V CB -1.360 30.222 31.823 -0.400 0.000 0.656 224 V HN 0.069 nan 8.190 nan 0.000 0.451 225 T N 0.875 115.369 114.554 -0.099 0.000 2.918 225 T HA -0.078 4.280 4.350 0.012 0.000 0.271 225 T C 1.635 176.318 174.700 -0.027 0.000 1.104 225 T CA 1.899 63.970 62.100 -0.048 0.000 1.114 225 T CB -0.285 68.562 68.868 -0.034 0.000 0.855 225 T HN 0.340 nan 8.240 nan 0.000 0.518 226 L N 0.263 121.466 121.223 -0.033 0.000 2.296 226 L HA 0.109 4.456 4.340 0.012 0.000 0.193 226 L C 2.507 179.372 176.870 -0.009 0.000 1.123 226 L CA 1.080 55.910 54.840 -0.017 0.000 0.805 226 L CB -0.824 41.228 42.059 -0.012 0.000 1.004 226 L HN 0.109 nan 8.230 nan 0.000 0.478 227 V N -0.531 119.376 119.914 -0.012 0.000 2.407 227 V HA -0.207 3.920 4.120 0.012 0.000 0.248 227 V C 2.574 178.726 176.094 0.095 0.000 1.055 227 V CA 1.187 63.494 62.300 0.012 0.000 1.049 227 V CB -0.574 31.263 31.823 0.024 0.000 0.662 227 V HN 0.213 nan 8.190 nan 0.000 0.455 228 V N -0.335 119.614 119.914 0.058 0.000 2.323 228 V HA -0.197 3.930 4.120 0.012 0.000 0.244 228 V C 2.648 178.785 176.094 0.071 0.000 1.041 228 V CA 2.150 64.495 62.300 0.074 0.000 1.025 228 V CB -0.422 31.417 31.823 0.027 0.000 0.656 228 V HN 0.534 nan 8.190 nan 0.000 0.451 229 S N 0.460 116.186 115.700 0.043 0.000 2.372 229 S HA -0.273 4.204 4.470 0.012 0.000 0.227 229 S C 2.193 176.831 174.600 0.064 0.000 1.044 229 S CA 2.348 60.572 58.200 0.039 0.000 1.050 229 S CB -0.513 62.701 63.200 0.022 0.000 0.901 229 S HN 0.892 nan 8.310 nan 0.000 0.447 230 T N 0.672 115.285 114.554 0.098 0.000 2.821 230 T HA -0.026 4.331 4.350 0.012 0.000 0.267 230 T C 1.756 176.554 174.700 0.162 0.000 1.046 230 T CA 1.157 63.348 62.100 0.152 0.000 1.139 230 T CB -0.578 68.390 68.868 0.167 0.000 0.871 230 T HN 0.228 nan 8.240 nan 0.000 0.454 231 L N 0.939 122.258 121.223 0.160 0.000 2.012 231 L HA 0.059 4.406 4.340 0.012 0.000 0.210 231 L C 2.391 179.183 176.870 -0.129 0.000 1.073 231 L CA 1.413 56.107 54.840 -0.243 0.000 0.748 231 L CB -0.762 41.290 42.059 -0.011 0.000 0.891 231 L HN 0.314 nan 8.230 nan 0.000 0.431 232 I N -0.385 120.183 120.570 -0.004 0.000 2.069 232 I HA -0.411 3.766 4.170 0.012 0.000 0.237 232 I C 2.586 178.716 176.117 0.022 0.000 1.053 232 I CA 1.651 62.961 61.300 0.017 0.000 1.311 232 I CB -0.635 37.380 38.000 0.025 0.000 1.030 232 I HN 0.422 nan 8.210 nan 0.000 0.398 233 A N -0.406 122.444 122.820 0.049 0.000 1.997 233 A HA -0.354 3.973 4.320 0.012 0.000 0.221 233 A C 2.075 179.775 177.584 0.194 0.000 1.172 233 A CA 2.485 54.592 52.037 0.116 0.000 0.645 233 A CB -1.139 17.942 19.000 0.136 0.000 0.813 233 A HN 0.672 nan 8.150 nan 0.000 0.454 234 H N -0.671 118.351 119.070 -0.080 0.000 2.403 234 H HA 0.081 4.644 4.556 0.012 0.000 0.298 234 H C 1.713 176.963 175.328 -0.131 0.000 1.059 234 H CA 1.573 57.503 56.048 -0.197 0.000 1.363 234 H CB -0.192 29.184 29.762 -0.643 0.000 1.410 234 H HN 0.435 nan 8.280 nan 0.000 0.528 235 I N 0.481 121.008 120.570 -0.072 0.000 2.208 235 I HA -0.282 3.895 4.170 0.012 0.000 0.245 235 I C 2.664 178.749 176.117 -0.053 0.000 1.097 235 I CA 1.132 62.431 61.300 -0.002 0.000 1.363 235 I CB -0.508 37.539 38.000 0.079 0.000 1.051 235 I HN 0.419 nan 8.210 nan 0.000 0.413 236 A N 0.229 123.020 122.820 -0.048 0.000 2.032 236 A HA -0.211 4.116 4.320 0.012 0.000 0.221 236 A C 2.005 179.415 177.584 -0.290 0.000 1.165 236 A CA 1.773 53.722 52.037 -0.146 0.000 0.645 236 A CB -0.801 18.110 19.000 -0.148 0.000 0.807 236 A HN 0.408 nan 8.150 nan 0.000 0.453 237 F N -1.110 118.705 119.950 -0.225 0.000 2.374 237 F HA 0.079 4.612 4.527 0.011 0.000 0.291 237 F C 2.066 177.710 175.800 -0.260 0.000 1.084 237 F CA 0.878 58.727 58.000 -0.251 0.000 1.413 237 F CB -0.470 38.348 39.000 -0.304 0.000 1.099 237 F HN 0.306 nan 8.300 nan 0.000 0.534 238 N N 0.992 119.591 118.700 -0.168 0.000 2.104 238 N HA -0.192 4.556 4.740 0.012 0.000 0.190 238 N C 1.787 177.271 175.510 -0.042 0.000 1.024 238 N CA 1.504 54.493 53.050 -0.102 0.000 0.853 238 N CB -0.248 38.230 38.487 -0.014 0.000 1.008 238 N HN 0.239 nan 8.380 nan 0.000 0.424 239 I N -0.312 120.221 120.570 -0.061 0.000 2.353 239 I HA -0.173 4.004 4.170 0.012 0.000 0.248 239 I C 2.027 178.087 176.117 -0.096 0.000 1.119 239 I CA 0.390 61.650 61.300 -0.066 0.000 1.417 239 I CB -0.109 37.851 38.000 -0.066 0.000 1.078 239 I HN 0.273 nan 8.210 nan 0.000 0.421 240 L N 0.040 121.180 121.223 -0.139 0.000 2.042 240 L HA -0.196 4.151 4.340 0.012 0.000 0.210 240 L C 2.315 179.119 176.870 -0.109 0.000 1.076 240 L CA 1.755 56.500 54.840 -0.159 0.000 0.749 240 L CB -0.309 41.597 42.059 -0.256 0.000 0.893 240 L HN -0.032 nan 8.230 nan 0.000 0.432 241 V N -0.526 119.346 119.914 -0.070 0.000 2.407 241 V HA -0.225 3.902 4.120 0.012 0.000 0.245 241 V C 2.492 178.550 176.094 -0.060 0.000 1.041 241 V CA 1.781 64.067 62.300 -0.023 0.000 1.040 241 V CB -0.310 31.540 31.823 0.044 0.000 0.671 241 V HN 0.588 nan 8.190 nan 0.000 0.455 242 E N -0.789 119.371 120.200 -0.067 0.000 2.268 242 E HA -0.200 4.157 4.350 0.012 0.000 0.195 242 E C 2.139 178.667 176.600 -0.120 0.000 0.995 242 E CA 1.427 57.772 56.400 -0.092 0.000 0.836 242 E CB 0.063 29.728 29.700 -0.058 0.000 0.763 242 E HN 0.529 nan 8.360 nan 0.000 0.491 243 T N 0.370 114.861 114.554 -0.104 0.000 2.894 243 T HA 0.016 4.373 4.350 0.012 0.000 0.258 243 T C 1.087 175.722 174.700 -0.109 0.000 1.043 243 T CA 0.470 62.511 62.100 -0.098 0.000 1.141 243 T CB -0.011 68.807 68.868 -0.084 0.000 0.873 243 T HN 0.126 nan 8.240 nan 0.000 0.449 244 N N 1.708 120.341 118.700 -0.112 0.000 2.623 244 N HA 0.249 4.996 4.740 0.012 0.000 0.263 244 N C -1.172 174.211 175.510 -0.212 0.000 1.218 244 N CA 0.115 53.104 53.050 -0.103 0.000 0.949 244 N CB 0.315 38.777 38.487 -0.042 0.000 1.270 244 N HN 0.195 nan 8.380 nan 0.000 0.507 245 L N 0.749 121.795 121.223 -0.294 0.000 2.735 245 L HA 0.323 4.670 4.340 0.012 0.000 0.258 245 L C -2.460 174.154 176.870 -0.427 0.000 0.920 245 L CA -1.263 53.255 54.840 -0.537 0.000 0.958 245 L CB 2.357 44.025 42.059 -0.652 0.000 1.499 245 L HN -0.029 nan 8.230 nan 0.000 0.441 246 P HA 0.266 nan 4.420 nan 0.000 0.277 246 P C -1.025 176.132 177.300 -0.238 0.000 1.271 246 P CA -0.544 62.398 63.100 -0.263 0.000 0.795 246 P CB 0.655 32.263 31.700 -0.153 0.000 1.101 247 K N 0.996 121.313 120.400 -0.138 0.000 2.278 247 K HA 0.138 4.465 4.320 0.012 0.000 0.237 247 K C 0.338 176.865 176.600 -0.123 0.000 1.229 247 K CA 0.109 56.322 56.287 -0.125 0.000 1.155 247 K CB -1.377 31.077 32.500 -0.077 0.000 1.590 247 K HN 0.528 nan 8.250 nan 0.000 0.290 248 T N -0.470 113.947 114.554 -0.229 0.000 2.933 248 T HA 0.071 4.428 4.350 0.012 0.000 0.306 248 T C -0.973 173.580 174.700 -0.245 0.000 1.045 248 T CA -0.888 60.990 62.100 -0.370 0.000 1.143 248 T CB 0.661 68.932 68.868 -0.995 0.000 1.003 248 T HN 0.235 nan 8.240 nan 0.000 0.540 249 P HA 0.134 nan 4.420 nan 0.000 0.249 249 P C -0.194 177.174 177.300 0.114 0.000 1.229 249 P CA 0.205 63.338 63.100 0.056 0.000 0.788 249 P CB -0.171 31.618 31.700 0.148 0.000 1.072 250 Y N -1.771 118.557 120.300 0.046 0.000 2.772 250 Y HA 0.780 5.337 4.550 0.012 0.000 0.324 250 Y C -0.020 175.920 175.900 0.066 0.000 1.169 250 Y CA -2.385 55.748 58.100 0.055 0.000 1.198 250 Y CB 0.036 38.529 38.460 0.055 0.000 1.402 250 Y HN -0.348 nan 8.280 nan 0.000 0.577 251 M N 2.169 121.904 119.600 0.225 0.000 2.205 251 M HA 0.422 4.909 4.480 0.012 0.000 0.344 251 M C -0.765 175.680 176.300 0.242 0.000 1.085 251 M CA -0.299 55.099 55.300 0.163 0.000 1.001 251 M CB 1.236 33.979 32.600 0.238 0.000 1.626 251 M HN 0.853 nan 8.290 nan 0.000 0.442 252 T N 2.999 117.646 114.554 0.155 0.000 2.734 252 T HA 0.026 4.383 4.350 0.012 0.000 0.314 252 T C 0.548 175.547 174.700 0.497 0.000 1.057 252 T CA -0.097 62.165 62.100 0.270 0.000 1.047 252 T CB 0.265 69.262 68.868 0.216 0.000 0.991 252 T HN 0.707 nan 8.240 nan 0.000 0.540 253 Y N 1.544 122.119 120.300 0.458 0.000 2.176 253 Y HA -0.062 4.495 4.550 0.012 0.000 0.291 253 Y C 2.694 178.915 175.900 0.535 0.000 1.122 253 Y CA 1.986 60.565 58.100 0.799 0.000 1.128 253 Y CB -1.132 37.794 38.460 0.777 0.000 1.005 253 Y HN 0.734 nan 8.280 nan 0.000 0.509 254 T N -1.065 113.725 114.554 0.393 0.000 3.007 254 T HA -0.040 4.317 4.350 0.012 0.000 0.270 254 T C 1.998 176.799 174.700 0.168 0.000 1.107 254 T CA 0.958 63.175 62.100 0.196 0.000 1.118 254 T CB -0.846 68.232 68.868 0.351 0.000 0.889 254 T HN 0.509 nan 8.240 nan 0.000 0.506 255 G N 0.873 109.807 108.800 0.224 0.000 2.464 255 G HA2 0.227 4.194 3.960 0.012 0.000 0.217 255 G HA3 0.227 4.194 3.960 0.012 0.000 0.217 255 G C 1.655 176.669 174.900 0.191 0.000 1.138 255 G CA 0.509 45.717 45.100 0.180 0.000 0.793 255 G HN 0.595 nan 8.290 nan 0.000 0.539 256 A N 1.786 124.715 122.820 0.183 0.000 1.825 256 A HA 0.039 4.366 4.320 0.012 0.000 0.214 256 A C 2.412 180.052 177.584 0.092 0.000 1.206 256 A CA 1.516 53.629 52.037 0.126 0.000 0.609 256 A CB -0.681 18.342 19.000 0.039 0.000 0.851 256 A HN 0.669 nan 8.150 nan 0.000 0.445 257 I N -1.800 118.712 120.570 -0.095 0.000 2.264 257 I HA -0.211 3.966 4.170 0.012 0.000 0.248 257 I C 2.226 178.358 176.117 0.025 0.000 1.111 257 I CA 2.064 63.289 61.300 -0.125 0.000 1.382 257 I CB -0.293 37.535 38.000 -0.285 0.000 1.060 257 I HN 0.353 nan 8.210 nan 0.000 0.418 258 I N 0.091 120.715 120.570 0.089 0.000 2.454 258 I HA -0.268 3.910 4.170 0.012 0.000 0.254 258 I C 2.231 178.529 176.117 0.303 0.000 1.156 258 I CA 1.491 62.888 61.300 0.162 0.000 1.433 258 I CB -0.039 38.031 38.000 0.115 0.000 1.082 258 I HN 0.428 nan 8.210 nan 0.000 0.432 259 F N 0.211 120.274 119.950 0.187 0.000 2.374 259 F HA -0.043 4.491 4.527 0.013 0.000 0.291 259 F C 2.219 178.152 175.800 0.220 0.000 1.084 259 F CA 0.674 58.857 58.000 0.304 0.000 1.413 259 F CB -0.118 39.003 39.000 0.201 0.000 1.099 259 F HN -0.091 nan 8.300 nan 0.000 0.534 260 M N 0.396 120.154 119.600 0.263 0.000 2.202 260 M HA -0.179 4.308 4.480 0.012 0.000 0.262 260 M C 1.683 177.976 176.300 -0.012 0.000 1.063 260 M CA 1.595 56.957 55.300 0.104 0.000 1.097 260 M CB -0.397 32.216 32.600 0.021 0.000 1.382 260 M HN 0.208 nan 8.290 nan 0.000 0.413 261 I N 0.177 120.722 120.570 -0.043 0.000 2.226 261 I HA -0.276 3.901 4.170 0.012 0.000 0.245 261 I C 2.106 178.142 176.117 -0.136 0.000 1.100 261 I CA 1.441 62.659 61.300 -0.137 0.000 1.374 261 I CB -1.898 35.930 38.000 -0.286 0.000 1.057 261 I HN 0.282 nan 8.210 nan 0.000 0.413 262 Y N 0.439 120.610 120.300 -0.214 0.000 2.298 262 Y HA -0.237 4.320 4.550 0.011 0.000 0.287 262 Y C 2.318 178.176 175.900 -0.070 0.000 1.164 262 Y CA 1.051 59.005 58.100 -0.245 0.000 1.229 262 Y CB -0.409 37.824 38.460 -0.379 0.000 0.977 262 Y HN 0.082 nan 8.280 nan 0.000 0.538 263 L N -2.042 119.254 121.223 0.122 0.000 2.044 263 L HA -0.136 4.211 4.340 0.012 0.000 0.205 263 L C 1.788 178.871 176.870 0.355 0.000 1.075 263 L CA 1.400 56.386 54.840 0.244 0.000 0.747 263 L CB -1.578 40.645 42.059 0.275 0.000 0.903 263 L HN 0.085 nan 8.230 nan 0.000 0.435 264 F N -1.964 118.007 119.950 0.034 0.000 2.722 264 F HA -0.133 4.401 4.527 0.012 0.000 0.298 264 F C 1.702 177.435 175.800 -0.111 0.000 1.175 264 F CA 0.402 58.347 58.000 -0.091 0.000 1.462 264 F CB -0.969 38.005 39.000 -0.045 0.000 1.111 264 F HN 0.099 nan 8.300 nan 0.000 0.592 265 Y N -3.375 116.996 120.300 0.118 0.000 2.462 265 Y HA 0.057 4.614 4.550 0.012 0.000 0.253 265 Y C 1.907 177.939 175.900 0.221 0.000 1.095 265 Y CA -0.100 58.054 58.100 0.089 0.000 1.283 265 Y CB -0.097 38.353 38.460 -0.018 0.000 1.138 265 Y HN -0.001 nan 8.280 nan 0.000 0.522 266 F N -0.090 119.978 119.950 0.196 0.000 2.164 266 F HA -0.056 4.478 4.527 0.013 0.000 0.287 266 F C 2.346 178.240 175.800 0.156 0.000 1.086 266 F CA 1.298 59.389 58.000 0.151 0.000 1.249 266 F CB -0.811 38.253 39.000 0.105 0.000 1.059 266 F HN -0.153 nan 8.300 nan 0.000 0.490 267 V N -0.323 119.691 119.914 0.168 0.000 2.594 267 V HA -0.101 4.027 4.120 0.012 0.000 0.253 267 V C 2.337 178.663 176.094 0.386 0.000 1.069 267 V CA 1.494 63.878 62.300 0.141 0.000 1.082 267 V CB -2.043 29.840 31.823 0.101 0.000 0.680 267 V HN 0.336 nan 8.190 nan 0.000 0.469 268 A N 0.494 123.577 122.820 0.439 0.000 1.865 268 A HA -0.130 4.197 4.320 0.012 0.000 0.217 268 A C 2.418 180.207 177.584 0.343 0.000 1.191 268 A CA 2.368 54.786 52.037 0.636 0.000 0.623 268 A CB -1.084 18.140 19.000 0.373 0.000 0.826 268 A HN 0.455 nan 8.150 nan 0.000 0.444 269 V N 0.184 120.212 119.914 0.189 0.000 2.626 269 V HA -0.191 3.936 4.120 0.012 0.000 0.252 269 V C 2.371 178.485 176.094 0.034 0.000 1.067 269 V CA 1.400 63.759 62.300 0.099 0.000 1.081 269 V CB -0.538 31.332 31.823 0.080 0.000 0.686 269 V HN 0.494 nan 8.190 nan 0.000 0.468 270 I N -0.130 120.414 120.570 -0.045 0.000 2.142 270 I HA -0.159 4.018 4.170 0.012 0.000 0.240 270 I C 2.569 178.712 176.117 0.044 0.000 1.078 270 I CA 1.534 62.788 61.300 -0.075 0.000 1.343 270 I CB -1.069 36.850 38.000 -0.135 0.000 1.046 270 I HN 0.422 nan 8.210 nan 0.000 0.405 271 E N 1.191 121.457 120.200 0.110 0.000 2.005 271 E HA -0.201 4.156 4.350 0.012 0.000 0.198 271 E C 2.229 178.907 176.600 0.130 0.000 1.010 271 E CA 2.725 59.171 56.400 0.077 0.000 0.825 271 E CB -0.341 29.371 29.700 0.019 0.000 0.769 271 E HN 0.315 nan 8.360 nan 0.000 0.456 272 V N -0.376 119.668 119.914 0.217 0.000 2.439 272 V HA -0.233 3.894 4.120 0.012 0.000 0.253 272 V C 2.335 178.619 176.094 0.318 0.000 1.074 272 V CA 2.435 64.887 62.300 0.254 0.000 1.076 272 V CB -1.453 30.505 31.823 0.224 0.000 0.664 272 V HN 0.132 nan 8.190 nan 0.000 0.461 273 T N -0.390 114.324 114.554 0.267 0.000 2.857 273 T HA -0.013 4.344 4.350 0.012 0.000 0.266 273 T C 1.901 176.684 174.700 0.138 0.000 1.048 273 T CA 1.613 63.874 62.100 0.267 0.000 1.139 273 T CB 0.062 69.036 68.868 0.177 0.000 0.874 273 T HN 0.341 nan 8.240 nan 0.000 0.455 274 V N 1.621 121.598 119.914 0.106 0.000 2.788 274 V HA -0.011 4.116 4.120 0.012 0.000 0.251 274 V C 2.404 178.541 176.094 0.071 0.000 1.068 274 V CA 1.081 63.431 62.300 0.084 0.000 1.090 274 V CB -0.343 31.505 31.823 0.041 0.000 0.710 274 V HN 0.479 nan 8.190 nan 0.000 0.467 275 Q N -0.934 118.910 119.800 0.073 0.000 2.615 275 Q HA -0.247 4.101 4.340 0.012 0.000 0.220 275 Q C 1.486 177.537 176.000 0.084 0.000 0.981 275 Q CA 1.767 57.602 55.803 0.055 0.000 0.939 275 Q CB -0.014 28.754 28.738 0.049 0.000 0.982 275 Q HN 0.880 nan 8.270 nan 0.000 0.550 276 H N -2.018 117.018 119.070 -0.055 0.000 2.089 276 H HA 0.021 4.582 4.556 0.008 0.000 0.206 276 H C 0.237 175.510 175.328 -0.092 0.000 0.872 276 H CA -0.054 55.916 56.048 -0.129 0.000 0.979 276 H CB -0.124 29.433 29.762 -0.340 0.000 1.266 276 H HN 0.219 nan 8.280 nan 0.000 0.389 277 Y N 0.762 121.032 120.300 -0.050 0.000 2.618 277 Y HA 0.115 4.671 4.550 0.011 0.000 0.351 277 Y C 0.532 176.379 175.900 -0.087 0.000 1.221 277 Y CA 0.570 58.622 58.100 -0.080 0.000 1.248 277 Y CB -0.064 38.375 38.460 -0.035 0.000 1.119 277 Y HN 0.348 nan 8.280 nan 0.000 0.483 278 L N -1.003 120.136 121.223 -0.140 0.000 3.699 278 L HA 0.222 4.569 4.340 0.012 0.000 0.344 278 L C 1.142 177.914 176.870 -0.164 0.000 1.196 278 L CA 0.206 54.957 54.840 -0.148 0.000 1.202 278 L CB 0.223 42.247 42.059 -0.059 0.000 1.592 278 L HN -0.075 nan 8.230 nan 0.000 0.631 279 K N -1.014 119.266 120.400 -0.199 0.000 2.373 279 K HA 0.178 4.505 4.320 0.012 0.000 0.200 279 K C 1.374 177.821 176.600 -0.255 0.000 1.054 279 K CA 0.953 57.125 56.287 -0.192 0.000 1.065 279 K CB 0.847 33.260 32.500 -0.146 0.000 0.886 279 K HN 0.252 nan 8.250 nan 0.000 0.546 280 V N -1.503 118.208 119.914 -0.339 0.000 2.795 280 V HA 0.151 4.278 4.120 0.012 0.000 0.243 280 V C 0.392 176.322 176.094 -0.274 0.000 1.069 280 V CA -0.000 62.115 62.300 -0.308 0.000 1.089 280 V CB -0.038 31.581 31.823 -0.340 0.000 0.756 280 V HN -0.013 nan 8.190 nan 0.000 0.471 281 E N 2.205 122.198 120.200 -0.345 0.000 2.328 281 E HA 0.148 4.505 4.350 0.012 0.000 0.265 281 E C 0.150 176.625 176.600 -0.208 0.000 1.057 281 E CA 0.247 56.462 56.400 -0.309 0.000 0.916 281 E CB 1.177 30.648 29.700 -0.381 0.000 0.993 281 E HN 0.364 nan 8.360 nan 0.000 0.446 282 S N 3.217 118.822 115.700 -0.159 0.000 4.053 282 S HA -0.055 4.422 4.470 0.012 0.000 0.184 282 S C 0.696 175.233 174.600 -0.106 0.000 1.324 282 S CA 0.359 58.486 58.200 -0.121 0.000 0.956 282 S CB -0.346 62.796 63.200 -0.096 0.000 1.503 282 S HN 0.377 nan 8.310 nan 0.000 0.440 283 Q N 1.054 120.784 119.800 -0.116 0.000 2.144 283 Q HA 0.229 4.577 4.340 0.012 0.000 0.305 283 Q C -2.154 173.790 176.000 -0.092 0.000 0.876 283 Q CA -1.285 54.459 55.803 -0.098 0.000 1.130 283 Q CB 0.483 29.158 28.738 -0.104 0.000 1.267 283 Q HN 0.256 nan 8.270 nan 0.000 0.433 284 P HA -0.125 nan 4.420 nan 0.000 0.234 284 P C 0.841 178.097 177.300 -0.073 0.000 1.162 284 P CA 1.114 64.166 63.100 -0.080 0.000 0.759 284 P CB 0.110 31.767 31.700 -0.072 0.000 0.813 285 A N 0.124 122.902 122.820 -0.071 0.000 1.869 285 A HA -0.285 4.042 4.320 0.012 0.000 0.218 285 A C 2.395 179.934 177.584 -0.074 0.000 1.203 285 A CA 2.197 54.194 52.037 -0.067 0.000 0.638 285 A CB -1.050 17.912 19.000 -0.062 0.000 0.831 285 A HN 0.051 nan 8.150 nan 0.000 0.450 286 R N -0.691 119.763 120.500 -0.077 0.000 2.057 286 R HA 0.121 4.468 4.340 0.012 0.000 0.229 286 R C 2.385 178.630 176.300 -0.092 0.000 1.136 286 R CA 1.603 57.654 56.100 -0.081 0.000 0.952 286 R CB -1.024 29.231 30.300 -0.074 0.000 0.848 286 R HN 0.472 nan 8.270 nan 0.000 0.430 287 A N 0.626 123.394 122.820 -0.087 0.000 1.877 287 A HA -0.254 4.073 4.320 0.012 0.000 0.218 287 A C 2.126 179.646 177.584 -0.107 0.000 1.301 287 A CA 2.469 54.455 52.037 -0.086 0.000 0.699 287 A CB -1.572 17.385 19.000 -0.071 0.000 0.844 287 A HN 0.473 nan 8.150 nan 0.000 0.464 288 A N -1.283 121.477 122.820 -0.099 0.000 2.263 288 A HA 0.191 4.518 4.320 0.012 0.000 0.205 288 A C 2.051 179.549 177.584 -0.144 0.000 1.226 288 A CA 1.594 53.559 52.037 -0.120 0.000 0.810 288 A CB -0.679 18.265 19.000 -0.093 0.000 0.784 288 A HN 0.563 nan 8.150 nan 0.000 0.486 289 S N -0.586 115.031 115.700 -0.139 0.000 2.355 289 S HA 0.026 4.503 4.470 0.012 0.000 0.216 289 S C 1.836 176.319 174.600 -0.197 0.000 1.037 289 S CA 0.788 58.899 58.200 -0.149 0.000 0.955 289 S CB -0.312 62.817 63.200 -0.119 0.000 0.877 289 S HN 0.532 nan 8.310 nan 0.000 0.488 290 I N 1.480 121.933 120.570 -0.196 0.000 2.099 290 I HA -0.224 3.953 4.170 0.012 0.000 0.239 290 I C 2.480 178.372 176.117 -0.376 0.000 1.066 290 I CA 1.727 62.874 61.300 -0.255 0.000 1.324 290 I CB -0.754 37.121 38.000 -0.208 0.000 1.037 290 I HN 0.361 nan 8.210 nan 0.000 0.401 291 T N 0.305 114.658 114.554 -0.335 0.000 2.665 291 T HA -0.249 4.108 4.350 0.012 0.000 0.268 291 T C 2.077 176.450 174.700 -0.545 0.000 1.035 291 T CA 1.151 62.999 62.100 -0.422 0.000 1.151 291 T CB -0.342 68.386 68.868 -0.234 0.000 0.862 291 T HN 0.177 nan 8.240 nan 0.000 0.438 292 R N 1.216 121.466 120.500 -0.416 0.000 2.103 292 R HA -0.018 4.329 4.340 0.012 0.000 0.242 292 R C 2.608 178.631 176.300 -0.461 0.000 1.142 292 R CA 1.850 57.696 56.100 -0.423 0.000 0.960 292 R CB -1.094 29.039 30.300 -0.279 0.000 0.858 292 R HN 0.493 nan 8.270 nan 0.000 0.439 293 A N -0.309 122.254 122.820 -0.429 0.000 1.872 293 A HA -0.084 4.243 4.320 0.012 0.000 0.214 293 A C 2.351 179.604 177.584 -0.552 0.000 1.187 293 A CA 1.681 53.478 52.037 -0.400 0.000 0.614 293 A CB -0.571 18.236 19.000 -0.320 0.000 0.826 293 A HN 0.355 nan 8.150 nan 0.000 0.442 294 S N 0.120 115.313 115.700 -0.845 0.000 2.374 294 S HA -0.227 4.250 4.470 0.012 0.000 0.227 294 S C 1.822 175.783 174.600 -1.066 0.000 1.037 294 S CA 1.615 59.009 58.200 -1.343 0.000 1.024 294 S CB -0.430 61.341 63.200 -2.382 0.000 0.861 294 S HN 0.623 nan 8.310 nan 0.000 0.456 295 R N 0.109 120.079 120.500 -0.883 0.000 2.371 295 R HA -0.008 4.339 4.340 0.012 0.000 0.226 295 R C 1.150 177.322 176.300 -0.214 0.000 1.132 295 R CA 0.702 56.498 56.100 -0.507 0.000 1.027 295 R CB -0.217 29.499 30.300 -0.974 0.000 0.848 295 R HN 0.372 nan 8.270 nan 0.000 0.479 296 I N -1.362 119.044 120.570 -0.274 0.000 3.650 296 I HA 0.095 4.272 4.170 0.012 0.000 0.261 296 I C 2.226 178.277 176.117 -0.109 0.000 1.154 296 I CA 0.631 61.846 61.300 -0.142 0.000 1.418 296 I CB -1.271 36.656 38.000 -0.122 0.000 1.539 296 I HN 0.013 nan 8.210 nan 0.000 0.449 297 A N 1.475 124.205 122.820 -0.149 0.000 1.903 297 A HA -0.257 4.070 4.320 0.012 0.000 0.219 297 A C 2.305 179.979 177.584 0.151 0.000 1.191 297 A CA 1.867 53.889 52.037 -0.025 0.000 0.638 297 A CB -1.242 17.713 19.000 -0.075 0.000 0.823 297 A HN 0.345 nan 8.150 nan 0.000 0.451 298 F N 0.045 119.849 119.950 -0.243 0.000 1.997 298 F HA -0.155 4.379 4.527 0.013 0.000 0.296 298 F C -0.018 175.688 175.800 -0.157 0.000 1.160 298 F CA 1.516 59.346 58.000 -0.283 0.000 1.176 298 F CB -1.342 37.375 39.000 -0.470 0.000 0.964 298 F HN 0.180 nan 8.300 nan 0.000 0.484 299 P HA -0.154 nan 4.420 nan 0.000 0.217 299 P C 1.624 179.105 177.300 0.302 0.000 1.148 299 P CA 1.263 64.408 63.100 0.076 0.000 0.828 299 P CB -0.084 31.577 31.700 -0.065 0.000 0.783 300 V N -0.422 119.604 119.914 0.187 0.000 2.229 300 V HA -0.205 3.922 4.120 0.012 0.000 0.243 300 V C 2.464 178.714 176.094 0.259 0.000 1.042 300 V CA 1.855 64.265 62.300 0.182 0.000 1.000 300 V CB -1.335 30.547 31.823 0.098 0.000 0.637 300 V HN -0.066 nan 8.190 nan 0.000 0.446 301 V N -0.313 119.770 119.914 0.281 0.000 2.370 301 V HA -0.322 3.805 4.120 0.012 0.000 0.252 301 V C 2.077 178.492 176.094 0.534 0.000 1.068 301 V CA 2.556 65.053 62.300 0.329 0.000 1.061 301 V CB -0.868 31.100 31.823 0.242 0.000 0.656 301 V HN 0.540 nan 8.190 nan 0.000 0.455 302 F N 0.635 120.946 119.950 0.601 0.000 2.000 302 F HA -0.189 4.346 4.527 0.013 0.000 0.295 302 F C 2.233 178.132 175.800 0.165 0.000 1.159 302 F CA 2.134 60.347 58.000 0.356 0.000 1.171 302 F CB -0.635 38.657 39.000 0.486 0.000 0.971 302 F HN 0.086 nan 8.300 nan 0.000 0.479 303 L N -0.052 121.378 121.223 0.345 0.000 2.197 303 L HA -0.223 4.125 4.340 0.012 0.000 0.215 303 L C 2.033 178.924 176.870 0.035 0.000 1.095 303 L CA 1.399 56.326 54.840 0.144 0.000 0.764 303 L CB -0.508 41.703 42.059 0.253 0.000 0.897 303 L HN 0.425 nan 8.230 nan 0.000 0.436 304 L N -0.076 121.198 121.223 0.085 0.000 2.044 304 L HA -0.004 4.343 4.340 0.012 0.000 0.205 304 L C 2.588 179.460 176.870 0.004 0.000 1.075 304 L CA 1.794 56.666 54.840 0.053 0.000 0.747 304 L CB -0.563 41.551 42.059 0.092 0.000 0.903 304 L HN 0.274 nan 8.230 nan 0.000 0.435 305 A N -1.255 121.564 122.820 -0.001 0.000 2.168 305 A HA -0.122 4.205 4.320 0.012 0.000 0.215 305 A C 1.911 179.394 177.584 -0.168 0.000 1.152 305 A CA 1.423 53.434 52.037 -0.045 0.000 0.716 305 A CB -0.669 18.348 19.000 0.028 0.000 0.794 305 A HN 0.529 nan 8.150 nan 0.000 0.465 306 N N -0.522 118.015 118.700 -0.272 0.000 2.376 306 N HA 0.104 4.851 4.740 0.012 0.000 0.177 306 N C 1.371 176.807 175.510 -0.123 0.000 1.024 306 N CA 0.726 53.599 53.050 -0.294 0.000 0.893 306 N CB -0.171 38.054 38.487 -0.437 0.000 0.980 306 N HN 0.487 nan 8.380 nan 0.000 0.439 307 I N 0.073 120.599 120.570 -0.072 0.000 2.333 307 I HA -0.144 4.033 4.170 0.012 0.000 0.246 307 I C 1.351 177.488 176.117 0.034 0.000 1.106 307 I CA 0.483 61.776 61.300 -0.011 0.000 1.411 307 I CB 0.007 38.000 38.000 -0.013 0.000 1.082 307 I HN 0.102 nan 8.210 nan 0.000 0.420 308 I N -0.024 120.548 120.570 0.002 0.000 2.179 308 I HA -0.246 3.931 4.170 0.012 0.000 0.242 308 I C 2.419 178.575 176.117 0.064 0.000 1.088 308 I CA 1.581 62.902 61.300 0.034 0.000 1.357 308 I CB -1.128 36.876 38.000 0.007 0.000 1.051 308 I HN 0.194 nan 8.210 nan 0.000 0.409 309 L N 1.026 122.235 121.223 -0.024 0.000 2.007 309 L HA -0.047 4.300 4.340 0.012 0.000 0.205 309 L C 2.648 179.504 176.870 -0.023 0.000 1.073 309 L CA 2.156 56.937 54.840 -0.099 0.000 0.744 309 L CB -1.071 40.880 42.059 -0.179 0.000 0.898 309 L HN 0.206 nan 8.230 nan 0.000 0.435 310 A N -0.871 121.986 122.820 0.062 0.000 1.903 310 A HA -0.347 3.980 4.320 0.012 0.000 0.219 310 A C 2.339 179.963 177.584 0.068 0.000 1.191 310 A CA 2.317 54.399 52.037 0.075 0.000 0.638 310 A CB -1.364 17.589 19.000 -0.079 0.000 0.823 310 A HN 0.548 nan 8.150 nan 0.000 0.451 311 F N -0.046 119.903 119.950 -0.002 0.000 2.126 311 F HA -0.149 4.385 4.527 0.012 0.000 0.299 311 F C 1.768 177.657 175.800 0.147 0.000 1.096 311 F CA 1.769 59.806 58.000 0.060 0.000 1.255 311 F CB -0.282 38.737 39.000 0.033 0.000 0.997 311 F HN 0.184 nan 8.300 nan 0.000 0.479 312 L N -0.653 120.655 121.223 0.142 0.000 2.261 312 L HA -0.190 4.157 4.340 0.012 0.000 0.216 312 L C 1.675 178.698 176.870 0.256 0.000 1.114 312 L CA 1.634 56.526 54.840 0.086 0.000 0.777 312 L CB -0.903 41.170 42.059 0.025 0.000 0.910 312 L HN 0.145 nan 8.230 nan 0.000 0.440 313 F N -2.376 117.686 119.950 0.186 0.000 2.298 313 F HA 0.089 4.623 4.527 0.012 0.000 0.282 313 F C 2.116 178.054 175.800 0.230 0.000 1.045 313 F CA 0.462 58.628 58.000 0.277 0.000 1.280 313 F CB -1.159 38.129 39.000 0.478 0.000 1.114 313 F HN -0.084 nan 8.300 nan 0.000 0.546 314 F N 0.515 120.485 119.950 0.033 0.000 2.118 314 F HA 0.117 4.651 4.527 0.012 0.000 0.293 314 F C 2.709 178.414 175.800 -0.159 0.000 1.102 314 F CA 1.050 58.985 58.000 -0.107 0.000 1.247 314 F CB -1.718 37.172 39.000 -0.184 0.000 1.017 314 F HN -0.013 nan 8.300 nan 0.000 0.475 315 G N -1.433 107.328 108.800 -0.065 0.000 2.498 315 G HA2 -0.158 3.809 3.960 0.012 0.000 0.219 315 G HA3 -0.158 3.809 3.960 0.012 0.000 0.219 315 G C 0.324 175.007 174.900 -0.360 0.000 1.119 315 G CA 0.403 45.327 45.100 -0.293 0.000 0.766 315 G HN 0.230 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.676 119.950 -0.457 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.840 58.000 -0.266 0.000 1.383 316 F CB 0.000 38.848 39.000 -0.253 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574