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 3ei0_1_D 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 STSYAANVTL 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 0.000 177.231 177.300 -0.114 0.000 1.155 7 P CA 0.000 63.158 63.100 0.096 0.000 0.800 7 P CB 0.000 31.764 31.700 0.107 0.000 0.726 8 P HA 0.149 nan 4.420 nan 0.000 0.270 8 P C -2.339 174.450 177.300 -0.851 0.000 1.223 8 P CA -1.060 61.242 63.100 -1.330 0.000 0.785 8 P CB -0.353 30.933 31.700 -0.690 0.000 0.923 9 P HA 0.222 nan 4.420 nan 0.000 0.276 9 P C -0.016 177.096 177.300 -0.314 0.000 1.253 9 P CA 0.025 62.859 63.100 -0.443 0.000 0.766 9 P CB 0.388 31.891 31.700 -0.329 0.000 0.845 10 I N 2.865 123.317 120.570 -0.197 0.000 2.483 10 I HA 0.171 4.347 4.170 0.010 0.000 0.291 10 I C 1.221 177.275 176.117 -0.105 0.000 1.112 10 I CA -0.107 61.109 61.300 -0.140 0.000 1.350 10 I CB 0.256 38.197 38.000 -0.099 0.000 1.419 10 I HN 0.381 nan 8.210 nan 0.000 0.523 11 A N 5.860 128.620 122.820 -0.100 0.000 2.378 11 A HA 0.436 4.762 4.320 0.010 0.000 0.293 11 A C 0.544 178.098 177.584 -0.050 0.000 1.250 11 A CA -0.452 51.544 52.037 -0.069 0.000 0.915 11 A CB 0.615 19.576 19.000 -0.065 0.000 1.402 11 A HN 0.728 nan 8.150 nan 0.000 0.502 12 D N -1.320 119.059 120.400 -0.036 0.000 2.479 12 D HA 0.196 4.842 4.640 0.010 0.000 0.221 12 D C -0.185 176.100 176.300 -0.024 0.000 1.104 12 D CA 0.357 54.340 54.000 -0.028 0.000 0.849 12 D CB 0.856 41.642 40.800 -0.023 0.000 1.072 12 D HN 0.448 nan 8.370 nan 0.000 0.502 13 E N 0.095 120.281 120.200 -0.023 0.000 2.394 13 E HA 0.344 4.700 4.350 0.010 0.000 0.266 13 E C -2.666 173.924 176.600 -0.017 0.000 1.065 13 E CA -1.626 54.763 56.400 -0.018 0.000 0.885 13 E CB 0.371 30.064 29.700 -0.012 0.000 1.659 13 E HN -0.258 nan 8.360 nan 0.000 0.462 14 P HA 0.009 nan 4.420 nan 0.000 0.258 14 P C -0.337 176.967 177.300 0.007 0.000 1.172 14 P CA -0.040 63.058 63.100 -0.003 0.000 0.762 14 P CB 0.031 31.732 31.700 0.001 0.000 0.764 15 L N 4.636 125.865 121.223 0.009 0.000 2.361 15 L HA 0.224 4.569 4.340 0.010 0.000 0.278 15 L C -0.035 176.873 176.870 0.063 0.000 1.113 15 L CA 0.674 55.536 54.840 0.037 0.000 0.849 15 L CB 0.061 42.134 42.059 0.024 0.000 1.155 15 L HN 0.214 nan 8.230 nan 0.000 0.452 16 T N 5.531 120.135 114.554 0.084 0.000 2.729 16 T HA 0.402 4.758 4.350 0.010 0.000 0.296 16 T C -0.278 174.509 174.700 0.145 0.000 0.928 16 T CA -0.287 61.868 62.100 0.091 0.000 1.045 16 T CB 0.347 69.260 68.868 0.075 0.000 0.902 16 T HN 0.425 nan 8.240 nan 0.000 0.500 17 V N 6.082 126.068 119.914 0.119 0.000 2.407 17 V HA 0.333 4.459 4.120 0.010 0.000 0.278 17 V C 0.438 176.616 176.094 0.140 0.000 1.037 17 V CA -1.058 61.331 62.300 0.149 0.000 0.900 17 V CB 1.021 32.865 31.823 0.036 0.000 0.983 17 V HN 0.755 nan 8.190 nan 0.000 0.459 18 N N 3.436 122.248 118.700 0.187 0.000 2.426 18 N HA 0.387 5.133 4.740 0.010 0.000 0.257 18 N C 0.115 175.729 175.510 0.173 0.000 1.002 18 N CA -0.177 52.967 53.050 0.156 0.000 0.942 18 N CB 2.092 40.664 38.487 0.142 0.000 1.112 18 N HN 0.837 nan 8.380 nan 0.000 0.499 19 T N -1.182 113.473 114.554 0.168 0.000 2.936 19 T HA 0.846 5.202 4.350 0.010 0.000 0.282 19 T C 0.440 175.295 174.700 0.259 0.000 1.003 19 T CA -1.015 61.208 62.100 0.206 0.000 1.005 19 T CB 2.141 71.143 68.868 0.224 0.000 1.097 19 T HN 0.459 nan 8.240 nan 0.000 0.532 20 G N 0.444 109.412 108.800 0.280 0.000 2.289 20 G HA2 0.469 4.435 3.960 0.010 0.000 0.315 20 G HA3 0.469 4.435 3.960 0.010 0.000 0.315 20 G C -1.369 173.718 174.900 0.311 0.000 1.587 20 G CA -0.938 44.361 45.100 0.332 0.000 0.949 20 G HN 0.859 nan 8.290 nan 0.000 0.626 21 I N 2.245 123.018 120.570 0.338 0.000 2.330 21 I HA 0.281 4.456 4.170 0.010 0.000 0.289 21 I C -0.851 175.580 176.117 0.524 0.000 1.001 21 I CA -0.919 60.609 61.300 0.380 0.000 1.193 21 I CB 1.740 39.862 38.000 0.203 0.000 1.345 21 I HN 0.572 nan 8.210 nan 0.000 0.461 22 Y N 7.597 128.116 120.300 0.365 0.000 2.595 22 Y HA 0.422 4.978 4.550 0.010 0.000 0.336 22 Y C -0.062 175.887 175.900 0.081 0.000 0.996 22 Y CA -0.638 57.630 58.100 0.280 0.000 1.260 22 Y CB 0.567 39.243 38.460 0.361 0.000 1.108 22 Y HN 0.407 nan 8.280 nan 0.000 0.509 23 L N 7.736 128.781 121.223 -0.296 0.000 2.660 23 L HA -0.095 4.251 4.340 0.010 0.000 0.272 23 L C 0.760 177.406 176.870 -0.374 0.000 1.194 23 L CA 0.798 55.397 54.840 -0.403 0.000 0.945 23 L CB 0.309 42.034 42.059 -0.557 0.000 1.212 23 L HN 0.805 nan 8.230 nan 0.000 0.490 24 I N 1.149 121.576 120.570 -0.239 0.000 3.445 24 I HA 0.125 4.301 4.170 0.010 0.000 0.288 24 I C 0.483 176.540 176.117 -0.100 0.000 1.198 24 I CA 0.419 61.632 61.300 -0.146 0.000 1.417 24 I CB 0.463 38.348 38.000 -0.192 0.000 1.205 24 I HN 0.536 nan 8.210 nan 0.000 0.448 25 E N -0.372 119.770 120.200 -0.097 0.000 2.321 25 E HA 0.466 4.822 4.350 0.010 0.000 0.278 25 E C -1.807 174.812 176.600 0.033 0.000 0.902 25 E CA -0.314 56.113 56.400 0.046 0.000 0.758 25 E CB 2.221 32.009 29.700 0.146 0.000 1.213 25 E HN -0.022 nan 8.360 nan 0.000 0.426 26 C N 3.729 123.104 119.300 0.125 0.000 2.634 26 C HA 0.952 5.418 4.460 0.010 0.000 0.313 26 C C -1.492 173.615 174.990 0.195 0.000 1.198 26 C CA -0.445 58.575 59.018 0.004 0.000 1.605 26 C CB 0.018 27.748 27.740 -0.017 0.000 2.196 26 C HN 0.759 nan 8.230 nan 0.000 0.486 27 Y N -1.177 119.139 120.300 0.028 0.000 2.932 27 Y HA 0.479 5.035 4.550 0.010 0.000 0.384 27 Y C 0.103 176.021 175.900 0.030 0.000 1.193 27 Y CA -0.626 57.473 58.100 -0.002 0.000 1.161 27 Y CB -0.161 38.282 38.460 -0.027 0.000 1.500 27 Y HN 0.555 nan 8.280 nan 0.000 0.463 28 S N 0.406 116.241 115.700 0.225 0.000 3.628 28 S HA -0.229 4.247 4.470 0.010 0.000 0.373 28 S C -0.443 174.226 174.600 0.115 0.000 0.968 28 S CA 0.828 59.126 58.200 0.164 0.000 1.215 28 S CB -1.256 62.073 63.200 0.215 0.000 0.912 28 S HN 0.817 nan 8.310 nan 0.000 0.495 29 L N 1.757 123.047 121.223 0.111 0.000 2.456 29 L HA 0.306 4.652 4.340 0.010 0.000 0.277 29 L C 0.186 177.156 176.870 0.168 0.000 1.124 29 L CA -0.057 54.843 54.840 0.101 0.000 0.880 29 L CB 0.514 42.514 42.059 -0.099 0.000 1.192 29 L HN 0.190 nan 8.230 nan 0.000 0.463 30 D N 2.885 123.387 120.400 0.169 0.000 2.443 30 D HA 0.150 4.796 4.640 0.010 0.000 0.221 30 D C 0.606 177.043 176.300 0.228 0.000 1.097 30 D CA -0.272 53.833 54.000 0.174 0.000 0.865 30 D CB 1.179 42.056 40.800 0.129 0.000 1.034 30 D HN 0.608 nan 8.370 nan 0.000 0.511 31 D N 2.070 122.648 120.400 0.298 0.000 2.144 31 D HA -0.166 4.480 4.640 0.010 0.000 0.199 31 D C 1.671 178.139 176.300 0.281 0.000 0.984 31 D CA 0.902 55.157 54.000 0.425 0.000 0.834 31 D CB 0.384 41.483 40.800 0.499 0.000 0.955 31 D HN 0.255 nan 8.370 nan 0.000 0.465 32 K N 0.485 120.969 120.400 0.141 0.000 2.009 32 K HA -0.042 4.284 4.320 0.010 0.000 0.210 32 K C 1.823 178.482 176.600 0.097 0.000 1.049 32 K CA 1.296 57.619 56.287 0.060 0.000 0.929 32 K CB -0.380 32.138 32.500 0.031 0.000 0.714 32 K HN 0.164 nan 8.250 nan 0.000 0.440 33 A N 0.564 123.455 122.820 0.118 0.000 2.308 33 A HA 0.047 4.373 4.320 0.010 0.000 0.217 33 A C -0.118 177.550 177.584 0.140 0.000 1.216 33 A CA 0.059 52.160 52.037 0.107 0.000 0.864 33 A CB 0.102 19.149 19.000 0.078 0.000 0.902 33 A HN 0.337 nan 8.150 nan 0.000 0.499 34 E N 0.119 120.437 120.200 0.196 0.000 2.791 34 E HA -0.191 4.165 4.350 0.010 0.000 0.271 34 E C 0.441 177.154 176.600 0.189 0.000 1.044 34 E CA 1.201 57.727 56.400 0.209 0.000 0.814 34 E CB -2.584 27.235 29.700 0.198 0.000 1.400 34 E HN 0.878 nan 8.360 nan 0.000 0.423 35 T N -2.076 112.588 114.554 0.184 0.000 2.718 35 T HA 0.844 5.200 4.350 0.010 0.000 0.267 35 T C -0.196 174.692 174.700 0.313 0.000 0.957 35 T CA -0.312 61.905 62.100 0.195 0.000 1.025 35 T CB 2.188 71.100 68.868 0.073 0.000 1.355 35 T HN 0.468 nan 8.240 nan 0.000 0.572 36 F N -2.242 117.668 119.950 -0.067 0.000 2.767 36 F HA 0.734 5.267 4.527 0.010 0.000 0.317 36 F C -2.026 173.652 175.800 -0.202 0.000 1.119 36 F CA -1.416 56.502 58.000 -0.136 0.000 0.971 36 F CB 0.529 39.419 39.000 -0.184 0.000 1.251 36 F HN 0.627 nan 8.300 nan 0.000 0.450 37 K N 2.011 122.174 120.400 -0.395 0.000 2.138 37 K HA 0.828 5.154 4.320 0.010 0.000 0.263 37 K C -1.278 174.802 176.600 -0.867 0.000 0.965 37 K CA -0.877 54.999 56.287 -0.686 0.000 0.868 37 K CB 2.014 34.084 32.500 -0.717 0.000 1.083 37 K HN 0.771 nan 8.250 nan 0.000 0.443 38 V N 2.192 121.686 119.914 -0.700 0.000 3.007 38 V HA 0.622 4.748 4.120 0.010 0.000 0.311 38 V C -1.885 173.943 176.094 -0.444 0.000 1.120 38 V CA -0.648 61.348 62.300 -0.508 0.000 0.980 38 V CB 2.372 34.012 31.823 -0.304 0.000 1.033 38 V HN 0.873 nan 8.190 nan 0.000 0.429 39 N N 3.794 122.270 118.700 -0.373 0.000 2.519 39 N HA 0.841 5.587 4.740 0.010 0.000 0.286 39 N C -0.870 174.338 175.510 -0.502 0.000 1.079 39 N CA 0.450 53.242 53.050 -0.430 0.000 0.878 39 N CB 1.885 40.276 38.487 -0.161 0.000 1.375 39 N HN 1.128 nan 8.380 nan 0.000 0.514 40 A N 1.826 124.151 122.820 -0.824 0.000 2.504 40 A HA 0.758 5.084 4.320 0.010 0.000 0.285 40 A C -1.450 175.967 177.584 -0.278 0.000 1.261 40 A CA -0.515 51.223 52.037 -0.498 0.000 0.741 40 A CB 0.552 19.386 19.000 -0.277 0.000 1.327 40 A HN 0.389 nan 8.150 nan 0.000 0.441 41 F N -0.327 119.729 119.950 0.178 0.000 2.379 41 F HA 0.584 5.117 4.527 0.010 0.000 0.332 41 F C 0.017 176.098 175.800 0.468 0.000 1.096 41 F CA -0.811 57.361 58.000 0.287 0.000 1.105 41 F CB 1.652 40.791 39.000 0.232 0.000 1.189 41 F HN 0.287 nan 8.300 nan 0.000 0.515 42 L N 2.814 124.436 121.223 0.665 0.000 2.316 42 L HA 0.419 4.765 4.340 0.010 0.000 0.280 42 L C -0.395 176.675 176.870 0.333 0.000 1.006 42 L CA -0.194 54.913 54.840 0.445 0.000 0.836 42 L CB 1.053 43.313 42.059 0.335 0.000 1.221 42 L HN 0.463 nan 8.230 nan 0.000 0.418 43 S N 6.190 122.058 115.700 0.280 0.000 2.422 43 S HA 0.758 5.233 4.470 0.010 0.000 0.308 43 S C -0.748 174.012 174.600 0.267 0.000 1.097 43 S CA -0.501 57.836 58.200 0.228 0.000 1.099 43 S CB 0.068 63.375 63.200 0.180 0.000 0.976 43 S HN 0.595 nan 8.310 nan 0.000 0.471 44 L N 3.989 125.426 121.223 0.356 0.000 2.386 44 L HA 0.647 4.993 4.340 0.010 0.000 0.271 44 L C -0.764 176.375 176.870 0.448 0.000 0.993 44 L CA -0.616 54.454 54.840 0.384 0.000 0.819 44 L CB 2.500 44.784 42.059 0.375 0.000 1.294 44 L HN 0.610 nan 8.230 nan 0.000 0.414 45 S N 1.667 117.627 115.700 0.433 0.000 2.614 45 S HA 0.678 5.154 4.470 0.010 0.000 0.275 45 S C -1.621 173.241 174.600 0.436 0.000 1.161 45 S CA -0.818 57.573 58.200 0.318 0.000 0.969 45 S CB 1.342 64.631 63.200 0.148 0.000 1.059 45 S HN 0.656 nan 8.310 nan 0.000 0.482 46 W N 1.556 122.901 121.300 0.075 0.000 3.296 46 W HA 0.648 5.314 4.660 0.010 0.000 0.314 46 W C -1.357 175.193 176.519 0.052 0.000 1.238 46 W CA -1.141 56.248 57.345 0.075 0.000 1.193 46 W CB 0.835 30.371 29.460 0.127 0.000 1.383 46 W HN 0.640 nan 8.180 nan 0.000 0.545 47 K N 2.721 123.176 120.400 0.092 0.000 2.273 47 K HA 0.235 4.561 4.320 0.010 0.000 0.287 47 K C -0.935 175.681 176.600 0.026 0.000 1.089 47 K CA -0.263 56.002 56.287 -0.036 0.000 0.909 47 K CB 1.247 33.737 32.500 -0.017 0.000 1.123 47 K HN 0.435 nan 8.250 nan 0.000 0.473 48 D N 4.353 124.710 120.400 -0.073 0.000 2.427 48 D HA 0.165 4.811 4.640 0.010 0.000 0.226 48 D C 0.515 176.772 176.300 -0.070 0.000 1.076 48 D CA -0.596 53.403 54.000 -0.003 0.000 0.849 48 D CB 0.991 41.839 40.800 0.081 0.000 1.052 48 D HN 0.593 nan 8.370 nan 0.000 0.515 49 R N 2.479 122.945 120.500 -0.057 0.000 2.115 49 R HA -0.029 4.317 4.340 0.010 0.000 0.230 49 R C 1.702 177.967 176.300 -0.058 0.000 1.111 49 R CA 0.704 56.766 56.100 -0.064 0.000 0.976 49 R CB 0.169 30.439 30.300 -0.049 0.000 0.870 49 R HN 0.363 nan 8.270 nan 0.000 0.445 50 R N 0.496 120.967 120.500 -0.048 0.000 2.200 50 R HA -0.052 4.294 4.340 0.010 0.000 0.234 50 R C 1.480 177.763 176.300 -0.028 0.000 1.127 50 R CA 0.692 56.774 56.100 -0.030 0.000 0.989 50 R CB -0.124 30.160 30.300 -0.026 0.000 0.869 50 R HN 0.104 nan 8.270 nan 0.000 0.459 51 L N 0.527 121.711 121.223 -0.065 0.000 2.592 51 L HA 0.232 4.578 4.340 0.010 0.000 0.227 51 L C 0.764 177.555 176.870 -0.131 0.000 1.127 51 L CA 0.134 54.923 54.840 -0.085 0.000 0.884 51 L CB -0.931 41.035 42.059 -0.155 0.000 1.065 51 L HN 0.062 nan 8.230 nan 0.000 0.457 52 A N 0.687 123.429 122.820 -0.130 0.000 2.445 52 A HA 0.309 4.635 4.320 0.010 0.000 0.242 52 A C 0.070 177.657 177.584 0.005 0.000 1.075 52 A CA 0.145 52.075 52.037 -0.178 0.000 0.777 52 A CB -0.119 18.821 19.000 -0.099 0.000 1.013 52 A HN 0.322 nan 8.150 nan 0.000 0.493 53 F N -0.050 119.914 119.950 0.023 0.000 2.470 53 F HA 0.349 4.882 4.527 0.010 0.000 0.383 53 F C -0.442 175.369 175.800 0.019 0.000 1.510 53 F CA -1.988 56.030 58.000 0.030 0.000 1.085 53 F CB -1.683 37.349 39.000 0.052 0.000 1.466 53 F HN 0.617 nan 8.300 nan 0.000 0.517 54 D N 0.464 121.061 120.400 0.328 0.000 3.594 54 D HA -0.217 4.428 4.640 0.010 0.000 0.197 54 D C -1.895 174.495 176.300 0.149 0.000 1.142 54 D CA 0.436 54.547 54.000 0.186 0.000 0.988 54 D CB -0.489 40.372 40.800 0.102 0.000 0.822 54 D HN 0.283 nan 8.370 nan 0.000 0.420 55 P HA -0.283 nan 4.420 nan 0.000 0.212 55 P C 1.664 178.963 177.300 -0.001 0.000 1.174 55 P CA 1.199 64.353 63.100 0.091 0.000 0.934 55 P CB 0.071 31.828 31.700 0.095 0.000 0.791 56 V N 0.350 120.271 119.914 0.012 0.000 2.515 56 V HA -0.173 3.953 4.120 0.010 0.000 0.250 56 V C 2.663 178.745 176.094 -0.020 0.000 1.058 56 V CA 1.621 63.917 62.300 -0.007 0.000 1.064 56 V CB -1.119 30.706 31.823 0.004 0.000 0.675 56 V HN 0.066 nan 8.190 nan 0.000 0.461 57 R N 0.153 120.647 120.500 -0.011 0.000 2.120 57 R HA 0.021 4.367 4.340 0.010 0.000 0.234 57 R C 1.294 177.568 176.300 -0.043 0.000 1.123 57 R CA 0.885 56.975 56.100 -0.015 0.000 0.975 57 R CB -0.354 29.949 30.300 0.005 0.000 0.866 57 R HN 0.507 nan 8.270 nan 0.000 0.446 58 S N -1.176 114.474 115.700 -0.084 0.000 2.788 58 S HA 0.521 4.997 4.470 0.010 0.000 0.291 58 S C 0.942 175.445 174.600 -0.162 0.000 1.061 58 S CA -0.369 57.748 58.200 -0.138 0.000 0.923 58 S CB 1.068 64.135 63.200 -0.222 0.000 1.339 58 S HN 0.279 nan 8.310 nan 0.000 0.591 59 G N 0.740 109.414 108.800 -0.211 0.000 2.611 59 G HA2 0.203 4.168 3.960 0.010 0.000 0.147 59 G HA3 0.203 4.168 3.960 0.010 0.000 0.147 59 G C 0.678 175.472 174.900 -0.177 0.000 1.798 59 G CA 0.777 45.770 45.100 -0.179 0.000 0.973 59 G HN 0.787 nan 8.290 nan 0.000 0.416 60 V N -2.199 117.608 119.914 -0.178 0.000 3.700 60 V HA 0.468 4.594 4.120 0.010 0.000 0.277 60 V C 1.872 177.909 176.094 -0.096 0.000 1.067 60 V CA -0.033 62.201 62.300 -0.111 0.000 0.897 60 V CB 0.325 32.105 31.823 -0.070 0.000 1.231 60 V HN 0.597 nan 8.190 nan 0.000 0.425 61 R N 0.129 120.624 120.500 -0.007 0.000 2.103 61 R HA 0.004 4.350 4.340 0.010 0.000 0.234 61 R C 0.712 177.139 176.300 0.212 0.000 1.132 61 R CA 2.094 58.242 56.100 0.079 0.000 0.925 61 R CB -0.618 29.718 30.300 0.060 0.000 0.842 61 R HN 0.847 nan 8.270 nan 0.000 0.430 62 V N -1.301 118.711 119.914 0.163 0.000 2.960 62 V HA 0.592 4.718 4.120 0.010 0.000 0.315 62 V C -0.907 175.292 176.094 0.175 0.000 1.087 62 V CA -1.306 61.168 62.300 0.291 0.000 0.982 62 V CB 2.047 33.964 31.823 0.156 0.000 1.039 62 V HN -0.031 nan 8.190 nan 0.000 0.437 63 K N 2.220 122.813 120.400 0.322 0.000 2.413 63 K HA 0.620 4.946 4.320 0.010 0.000 0.257 63 K C -0.246 176.363 176.600 0.014 0.000 0.946 63 K CA 0.107 56.444 56.287 0.084 0.000 0.823 63 K CB 1.317 33.864 32.500 0.080 0.000 1.109 63 K HN 1.165 nan 8.250 nan 0.000 0.427 64 T N 1.347 115.835 114.554 -0.109 0.000 2.889 64 T HA 0.458 4.813 4.350 0.010 0.000 0.291 64 T C -0.293 174.275 174.700 -0.220 0.000 0.995 64 T CA -0.270 61.799 62.100 -0.052 0.000 1.092 64 T CB 0.332 69.184 68.868 -0.026 0.000 0.954 64 T HN 0.377 nan 8.240 nan 0.000 0.506 65 Y N -0.310 120.028 120.300 0.065 0.000 2.630 65 Y HA 0.623 5.179 4.550 0.010 0.000 0.337 65 Y C 0.384 176.327 175.900 0.072 0.000 1.051 65 Y CA -1.441 56.704 58.100 0.074 0.000 1.121 65 Y CB 1.504 40.021 38.460 0.096 0.000 1.299 65 Y HN 0.605 nan 8.280 nan 0.000 0.498 66 E N 1.934 122.287 120.200 0.254 0.000 2.249 66 E HA 0.310 4.666 4.350 0.010 0.000 0.280 66 E C -1.973 174.746 176.600 0.198 0.000 1.016 66 E CA -2.381 54.125 56.400 0.176 0.000 0.830 66 E CB 1.125 30.900 29.700 0.126 0.000 1.081 66 E HN 0.187 nan 8.360 nan 0.000 0.395 67 P HA -0.257 nan 4.420 nan 0.000 0.219 67 P C 0.380 177.757 177.300 0.128 0.000 1.149 67 P CA 1.270 64.478 63.100 0.181 0.000 0.835 67 P CB 0.283 32.085 31.700 0.169 0.000 0.778 68 E N -0.097 120.171 120.200 0.114 0.000 2.012 68 E HA -0.203 4.153 4.350 0.010 0.000 0.197 68 E C 2.155 178.812 176.600 0.096 0.000 1.007 68 E CA 1.769 58.223 56.400 0.089 0.000 0.816 68 E CB -1.566 28.185 29.700 0.085 0.000 0.762 68 E HN 0.196 nan 8.360 nan 0.000 0.451 69 A N 2.386 125.281 122.820 0.126 0.000 1.859 69 A HA -0.156 4.170 4.320 0.010 0.000 0.217 69 A C 1.376 179.001 177.584 0.068 0.000 1.198 69 A CA 1.051 53.158 52.037 0.117 0.000 0.629 69 A CB -0.737 18.382 19.000 0.199 0.000 0.830 69 A HN 0.182 nan 8.150 nan 0.000 0.446 70 I N -1.840 118.747 120.570 0.028 0.000 2.754 70 I HA 0.006 4.182 4.170 0.010 0.000 0.285 70 I C 0.322 176.548 176.117 0.182 0.000 1.166 70 I CA -0.997 60.333 61.300 0.050 0.000 1.417 70 I CB -0.519 37.502 38.000 0.034 0.000 1.382 70 I HN 0.595 nan 8.210 nan 0.000 0.588 71 W N 7.051 128.393 121.300 0.069 0.000 2.266 71 W HA 0.506 5.172 4.660 0.010 0.000 0.317 71 W C -0.822 175.754 176.519 0.096 0.000 1.310 71 W CA -0.171 57.207 57.345 0.055 0.000 1.207 71 W CB 0.492 29.975 29.460 0.038 0.000 1.199 71 W HN 0.279 nan 8.180 nan 0.000 0.544 72 I N 8.235 128.299 120.570 -0.844 0.000 2.582 72 I HA 0.274 4.450 4.170 0.010 0.000 0.292 72 I C -1.954 173.159 176.117 -1.673 0.000 1.066 72 I CA -2.473 58.172 61.300 -1.091 0.000 1.053 72 I CB 1.983 39.668 38.000 -0.524 0.000 1.241 72 I HN 0.264 nan 8.210 nan 0.000 0.421 73 P HA 0.131 nan 4.420 nan 0.000 0.271 73 P C -0.907 175.971 177.300 -0.704 0.000 1.216 73 P CA -0.205 62.198 63.100 -1.162 0.000 0.776 73 P CB 0.454 31.636 31.700 -0.863 0.000 0.881 74 E N 2.200 122.120 120.200 -0.467 0.000 2.070 74 E HA 0.177 4.532 4.350 0.010 0.000 0.282 74 E C -0.317 176.153 176.600 -0.218 0.000 1.104 74 E CA -0.139 56.084 56.400 -0.294 0.000 0.876 74 E CB 0.113 29.693 29.700 -0.200 0.000 1.055 74 E HN 0.268 nan 8.360 nan 0.000 0.401 75 I N 4.994 125.445 120.570 -0.199 0.000 2.347 75 I HA 0.203 4.379 4.170 0.010 0.000 0.283 75 I C 0.228 176.324 176.117 -0.035 0.000 1.058 75 I CA -0.331 60.893 61.300 -0.128 0.000 1.202 75 I CB 0.330 38.244 38.000 -0.143 0.000 1.386 75 I HN 0.329 nan 8.210 nan 0.000 0.475 76 R N 4.402 124.891 120.500 -0.018 0.000 2.459 76 R HA 0.487 4.833 4.340 0.010 0.000 0.281 76 R C -0.790 175.577 176.300 0.111 0.000 1.050 76 R CA -0.583 55.554 56.100 0.062 0.000 1.055 76 R CB 0.969 31.280 30.300 0.019 0.000 1.045 76 R HN 0.117 nan 8.270 nan 0.000 0.495 77 F N 0.879 120.784 119.950 -0.074 0.000 2.412 77 F HA 0.073 4.605 4.527 0.010 0.000 0.348 77 F C 1.434 177.240 175.800 0.009 0.000 1.102 77 F CA -0.524 57.453 58.000 -0.038 0.000 1.196 77 F CB 1.140 40.097 39.000 -0.072 0.000 1.144 77 F HN 0.245 nan 8.300 nan 0.000 0.541 78 V N 1.634 121.655 119.914 0.179 0.000 2.300 78 V HA -0.184 3.942 4.120 0.010 0.000 0.241 78 V C 1.331 177.515 176.094 0.150 0.000 1.034 78 V CA 1.340 63.714 62.300 0.123 0.000 1.021 78 V CB -0.476 31.390 31.823 0.072 0.000 0.662 78 V HN 0.791 nan 8.190 nan 0.000 0.458 79 N N 1.211 120.062 118.700 0.253 0.000 3.052 79 N HA 0.133 4.879 4.740 0.010 0.000 0.302 79 N C -0.740 174.863 175.510 0.155 0.000 1.332 79 N CA 0.135 53.315 53.050 0.215 0.000 1.129 79 N CB 0.411 39.095 38.487 0.328 0.000 1.436 79 N HN 0.309 nan 8.380 nan 0.000 0.536 80 V N 0.511 120.494 119.914 0.115 0.000 2.555 80 V HA 0.176 4.302 4.120 0.010 0.000 0.302 80 V C 1.280 177.384 176.094 0.016 0.000 1.038 80 V CA -0.800 61.529 62.300 0.047 0.000 0.887 80 V CB 2.194 34.037 31.823 0.032 0.000 0.991 80 V HN 0.231 nan 8.190 nan 0.000 0.434 81 E N 2.383 122.577 120.200 -0.011 0.000 2.033 81 E HA -0.148 4.208 4.350 0.010 0.000 0.199 81 E C 0.325 176.917 176.600 -0.013 0.000 1.011 81 E CA 1.455 57.849 56.400 -0.010 0.000 0.815 81 E CB 0.111 29.798 29.700 -0.021 0.000 0.755 81 E HN 0.691 nan 8.360 nan 0.000 0.451 82 N N -0.783 117.900 118.700 -0.028 0.000 3.100 82 N HA 0.416 5.162 4.740 0.010 0.000 0.344 82 N C -0.753 174.733 175.510 -0.040 0.000 1.413 82 N CA -0.391 52.642 53.050 -0.029 0.000 0.752 82 N CB 0.977 39.445 38.487 -0.031 0.000 1.519 82 N HN -0.010 nan 8.380 nan 0.000 0.620 83 A N 0.857 123.653 122.820 -0.040 0.000 2.363 83 A HA 0.271 4.597 4.320 0.010 0.000 0.270 83 A C 0.411 177.945 177.584 -0.082 0.000 1.121 83 A CA -0.452 51.553 52.037 -0.054 0.000 0.800 83 A CB 0.117 19.096 19.000 -0.035 0.000 1.052 83 A HN 0.537 nan 8.150 nan 0.000 0.493 84 R N 2.906 123.320 120.500 -0.143 0.000 2.370 84 R HA 0.092 4.438 4.340 0.010 0.000 0.309 84 R C -1.575 174.693 176.300 -0.053 0.000 1.059 84 R CA -0.271 55.739 56.100 -0.150 0.000 0.981 84 R CB 0.036 30.133 30.300 -0.338 0.000 0.972 84 R HN 0.547 nan 8.270 nan 0.000 0.437 85 D N 2.935 123.320 120.400 -0.024 0.000 2.346 85 D HA 0.190 4.835 4.640 0.010 0.000 0.267 85 D C -0.217 176.107 176.300 0.039 0.000 1.320 85 D CA 0.412 54.414 54.000 0.002 0.000 0.951 85 D CB 0.809 41.604 40.800 -0.007 0.000 1.079 85 D HN 0.635 nan 8.370 nan 0.000 0.509 86 A N 2.899 125.757 122.820 0.063 0.000 2.355 86 A HA 0.538 4.864 4.320 0.010 0.000 0.324 86 A C -0.604 177.035 177.584 0.092 0.000 1.117 86 A CA -0.867 51.238 52.037 0.114 0.000 0.785 86 A CB 1.564 20.661 19.000 0.162 0.000 1.254 86 A HN 0.230 nan 8.150 nan 0.000 0.453 87 D N 0.664 121.122 120.400 0.096 0.000 2.350 87 D HA 0.465 5.111 4.640 0.010 0.000 0.245 87 D C -0.653 175.694 176.300 0.078 0.000 1.036 87 D CA -0.202 53.843 54.000 0.076 0.000 0.848 87 D CB 1.956 42.789 40.800 0.056 0.000 1.307 87 D HN 0.170 nan 8.370 nan 0.000 0.469 88 V N 2.390 122.336 119.914 0.052 0.000 2.408 88 V HA 0.058 4.184 4.120 0.010 0.000 0.267 88 V C 1.388 177.466 176.094 -0.027 0.000 1.047 88 V CA -0.308 61.984 62.300 -0.014 0.000 0.937 88 V CB 1.391 33.219 31.823 0.009 0.000 0.999 88 V HN 0.423 nan 8.190 nan 0.000 0.472 89 V N 3.065 122.943 119.914 -0.060 0.000 2.535 89 V HA 0.093 4.219 4.120 0.010 0.000 0.246 89 V C 0.460 176.512 176.094 -0.070 0.000 1.045 89 V CA 1.561 63.843 62.300 -0.030 0.000 1.058 89 V CB 0.055 31.877 31.823 -0.002 0.000 0.689 89 V HN 1.037 nan 8.190 nan 0.000 0.461 90 D N -1.781 118.538 120.400 -0.134 0.000 2.747 90 D HA 0.328 4.974 4.640 0.010 0.000 0.218 90 D C -1.616 174.629 176.300 -0.091 0.000 1.230 90 D CA -0.369 53.577 54.000 -0.090 0.000 0.774 90 D CB 1.267 42.017 40.800 -0.083 0.000 1.667 90 D HN 0.012 nan 8.370 nan 0.000 0.499 91 I N 1.392 121.970 120.570 0.014 0.000 2.406 91 I HA 0.499 4.675 4.170 0.010 0.000 0.290 91 I C -0.035 176.142 176.117 0.100 0.000 0.999 91 I CA -0.350 61.006 61.300 0.093 0.000 1.124 91 I CB 2.140 40.269 38.000 0.214 0.000 1.289 91 I HN 0.158 nan 8.210 nan 0.000 0.441 92 S N 4.629 120.368 115.700 0.065 0.000 2.664 92 S HA 0.399 4.875 4.470 0.010 0.000 0.262 92 S C -0.402 174.228 174.600 0.049 0.000 1.229 92 S CA -0.544 57.697 58.200 0.069 0.000 1.151 92 S CB 1.057 64.273 63.200 0.027 0.000 1.054 92 S HN 0.301 nan 8.310 nan 0.000 0.483 93 V N 3.353 123.345 119.914 0.130 0.000 2.439 93 V HA 0.204 4.330 4.120 0.010 0.000 0.271 93 V C 1.020 177.085 176.094 -0.049 0.000 1.040 93 V CA -0.049 62.266 62.300 0.024 0.000 1.002 93 V CB 1.078 32.989 31.823 0.145 0.000 1.000 93 V HN 0.796 nan 8.190 nan 0.000 0.477 94 S N 6.472 122.070 115.700 -0.170 0.000 2.589 94 S HA 0.194 4.669 4.470 0.010 0.000 0.265 94 S C -1.200 173.073 174.600 -0.546 0.000 1.342 94 S CA -0.862 57.221 58.200 -0.195 0.000 1.005 94 S CB 1.033 64.142 63.200 -0.150 0.000 0.909 94 S HN 0.629 nan 8.310 nan 0.000 0.555 95 P HA -0.079 nan 4.420 nan 0.000 0.215 95 P C 0.936 177.970 177.300 -0.444 0.000 1.157 95 P CA 1.028 63.720 63.100 -0.680 0.000 0.863 95 P CB -0.140 31.556 31.700 -0.008 0.000 0.787 96 D N -1.417 118.839 120.400 -0.240 0.000 2.309 96 D HA -0.091 4.555 4.640 0.010 0.000 0.212 96 D C 1.501 177.684 176.300 -0.195 0.000 0.968 96 D CA 1.613 55.515 54.000 -0.165 0.000 0.882 96 D CB -0.698 40.040 40.800 -0.104 0.000 0.918 96 D HN 0.334 nan 8.370 nan 0.000 0.503 97 G N -0.453 108.180 108.800 -0.278 0.000 2.296 97 G HA2 -0.213 3.752 3.960 0.010 0.000 0.188 97 G HA3 -0.213 3.752 3.960 0.010 0.000 0.188 97 G C 0.352 175.090 174.900 -0.270 0.000 1.000 97 G CA 0.059 45.005 45.100 -0.257 0.000 0.672 97 G HN 0.356 nan 8.290 nan 0.000 0.483 98 T N 2.169 116.581 114.554 -0.236 0.000 2.831 98 T HA 0.416 4.772 4.350 0.010 0.000 0.291 98 T C 0.683 175.189 174.700 -0.323 0.000 0.981 98 T CA 0.530 62.486 62.100 -0.239 0.000 1.174 98 T CB 1.257 70.038 68.868 -0.145 0.000 0.929 98 T HN 0.553 nan 8.240 nan 0.000 0.532 99 V N 5.135 124.726 119.914 -0.539 0.000 2.539 99 V HA 0.356 4.481 4.120 0.010 0.000 0.292 99 V C 0.209 176.065 176.094 -0.398 0.000 1.045 99 V CA -0.817 61.109 62.300 -0.624 0.000 0.945 99 V CB 1.647 32.686 31.823 -1.308 0.000 0.993 99 V HN 0.670 nan 8.190 nan 0.000 0.464 100 Q N 3.248 122.939 119.800 -0.181 0.000 2.607 100 Q HA 0.319 4.665 4.340 0.010 0.000 0.247 100 Q C -1.233 174.808 176.000 0.068 0.000 1.033 100 Q CA -0.347 55.438 55.803 -0.031 0.000 0.769 100 Q CB 1.804 30.524 28.738 -0.029 0.000 1.169 100 Q HN 0.814 nan 8.270 nan 0.000 0.508 101 Y N 2.562 122.899 120.300 0.062 0.000 2.299 101 Y HA 0.484 5.040 4.550 0.010 0.000 0.326 101 Y C -1.127 174.834 175.900 0.102 0.000 1.164 101 Y CA -0.760 57.429 58.100 0.150 0.000 1.234 101 Y CB 0.807 39.484 38.460 0.362 0.000 1.219 101 Y HN 0.505 nan 8.280 nan 0.000 0.497 102 L N 6.584 127.484 121.223 -0.538 0.000 2.562 102 L HA 0.400 4.746 4.340 0.010 0.000 0.266 102 L C -1.569 175.046 176.870 -0.425 0.000 0.949 102 L CA -0.268 54.350 54.840 -0.369 0.000 0.879 102 L CB 1.750 43.628 42.059 -0.302 0.000 1.278 102 L HN 0.810 nan 8.230 nan 0.000 0.404 103 E N 3.937 124.064 120.200 -0.121 0.000 2.359 103 E HA 0.572 4.928 4.350 0.010 0.000 0.266 103 E C -1.258 175.585 176.600 0.405 0.000 0.920 103 E CA -1.166 55.284 56.400 0.083 0.000 0.788 103 E CB 2.114 31.908 29.700 0.156 0.000 1.279 103 E HN 0.536 nan 8.360 nan 0.000 0.438 104 R N 2.425 123.130 120.500 0.341 0.000 2.358 104 R HA 0.253 4.599 4.340 0.010 0.000 0.309 104 R C -1.132 175.264 176.300 0.160 0.000 1.026 104 R CA -0.572 55.687 56.100 0.264 0.000 0.909 104 R CB 0.316 30.675 30.300 0.098 0.000 1.153 104 R HN 0.528 nan 8.270 nan 0.000 0.515 105 F N 0.704 120.672 119.950 0.029 0.000 2.364 105 F HA 0.694 5.227 4.527 0.010 0.000 0.316 105 F C -0.246 175.497 175.800 -0.096 0.000 1.133 105 F CA -1.254 56.715 58.000 -0.051 0.000 1.051 105 F CB 1.267 40.198 39.000 -0.114 0.000 1.342 105 F HN 0.196 nan 8.300 nan 0.000 0.507 106 S N 0.762 116.386 115.700 -0.125 0.000 2.461 106 S HA 0.692 5.168 4.470 0.010 0.000 0.245 106 S C -1.186 173.349 174.600 -0.109 0.000 1.039 106 S CA -0.066 58.010 58.200 -0.207 0.000 1.077 106 S CB -0.069 63.065 63.200 -0.111 0.000 1.171 106 S HN 1.250 nan 8.310 nan 0.000 0.433 107 A N 3.527 126.257 122.820 -0.150 0.000 2.527 107 A HA 0.910 5.236 4.320 0.010 0.000 0.293 107 A C -0.642 176.797 177.584 -0.240 0.000 1.117 107 A CA -1.091 50.852 52.037 -0.157 0.000 0.723 107 A CB 1.297 20.185 19.000 -0.186 0.000 1.313 107 A HN 0.833 nan 8.150 nan 0.000 0.411 108 R N 0.815 121.183 120.500 -0.219 0.000 2.229 108 R HA 0.620 4.966 4.340 0.010 0.000 0.332 108 R C -1.125 174.992 176.300 -0.305 0.000 0.989 108 R CA -0.423 55.495 56.100 -0.303 0.000 0.842 108 R CB 0.692 30.875 30.300 -0.195 0.000 1.119 108 R HN 0.335 nan 8.270 nan 0.000 0.456 109 V N 3.501 123.086 119.914 -0.550 0.000 2.904 109 V HA 0.305 4.431 4.120 0.010 0.000 0.305 109 V C -0.209 175.774 176.094 -0.185 0.000 1.067 109 V CA -1.055 61.022 62.300 -0.373 0.000 1.044 109 V CB 1.294 32.816 31.823 -0.502 0.000 1.050 109 V HN 0.671 nan 8.190 nan 0.000 0.475 110 L N 3.281 124.529 121.223 0.041 0.000 2.401 110 L HA 0.656 5.002 4.340 0.010 0.000 0.263 110 L C -0.193 176.806 176.870 0.214 0.000 1.004 110 L CA 0.079 54.995 54.840 0.127 0.000 0.881 110 L CB 1.007 43.119 42.059 0.088 0.000 1.219 110 L HN 0.834 nan 8.230 nan 0.000 0.441 111 S N 6.414 122.281 115.700 0.279 0.000 2.521 111 S HA 0.849 5.325 4.470 0.010 0.000 0.295 111 S C -2.803 171.904 174.600 0.178 0.000 1.098 111 S CA -1.231 57.123 58.200 0.256 0.000 0.999 111 S CB 1.841 65.225 63.200 0.307 0.000 1.034 111 S HN 0.489 nan 8.310 nan 0.000 0.483 112 P HA 0.242 nan 4.420 nan 0.000 0.270 112 P C -0.997 176.325 177.300 0.037 0.000 1.221 112 P CA -0.240 62.927 63.100 0.113 0.000 0.788 112 P CB 0.288 32.053 31.700 0.107 0.000 0.904 113 L N 0.688 121.900 121.223 -0.019 0.000 2.431 113 L HA 0.387 4.733 4.340 0.010 0.000 0.266 113 L C -0.083 176.565 176.870 -0.370 0.000 0.978 113 L CA -0.754 53.928 54.840 -0.262 0.000 0.822 113 L CB 2.102 43.890 42.059 -0.451 0.000 1.310 113 L HN 0.211 nan 8.230 nan 0.000 0.409 114 D N 1.808 122.025 120.400 -0.305 0.000 2.428 114 D HA 0.274 4.920 4.640 0.010 0.000 0.221 114 D C -0.151 176.086 176.300 -0.104 0.000 1.123 114 D CA -0.204 53.701 54.000 -0.158 0.000 0.869 114 D CB 0.563 41.286 40.800 -0.128 0.000 1.032 114 D HN 0.247 nan 8.370 nan 0.000 0.506 115 F N 2.628 122.838 119.950 0.434 0.000 2.696 115 F HA 0.227 4.760 4.527 0.010 0.000 0.296 115 F C 2.064 178.189 175.800 0.541 0.000 1.181 115 F CA -0.505 57.785 58.000 0.485 0.000 1.411 115 F CB 0.065 39.319 39.000 0.424 0.000 1.014 115 F HN 0.218 nan 8.300 nan 0.000 0.512 116 R N 1.507 122.289 120.500 0.469 0.000 2.083 116 R HA -0.031 4.315 4.340 0.010 0.000 0.237 116 R C 1.193 177.780 176.300 0.479 0.000 1.137 116 R CA 1.577 57.917 56.100 0.400 0.000 0.951 116 R CB -0.103 30.224 30.300 0.046 0.000 0.851 116 R HN 0.197 nan 8.270 nan 0.000 0.434 117 R N -0.394 120.251 120.500 0.243 0.000 2.831 117 R HA 0.064 4.410 4.340 0.010 0.000 0.337 117 R C 0.440 176.904 176.300 0.273 0.000 1.200 117 R CA -0.137 56.015 56.100 0.086 0.000 1.088 117 R CB -0.125 29.864 30.300 -0.519 0.000 1.397 117 R HN 0.236 nan 8.270 nan 0.000 0.581 118 Y N 3.102 123.599 120.300 0.329 0.000 1.980 118 Y HA -0.328 4.228 4.550 0.010 0.000 0.249 118 Y C -1.018 174.975 175.900 0.155 0.000 1.215 118 Y CA 2.414 60.708 58.100 0.324 0.000 1.075 118 Y CB -1.324 37.361 38.460 0.374 0.000 0.894 118 Y HN 0.082 nan 8.280 nan 0.000 0.503 119 P HA -0.161 nan 4.420 nan 0.000 0.216 119 P C -0.474 176.171 177.300 -1.093 0.000 1.150 119 P CA 1.878 64.444 63.100 -0.890 0.000 0.843 119 P CB -0.253 30.987 31.700 -0.766 0.000 0.787 120 F N 0.643 120.466 119.950 -0.213 0.000 2.434 120 F HA 0.447 4.980 4.527 0.009 0.000 0.355 120 F C 0.119 175.812 175.800 -0.180 0.000 1.115 120 F CA -1.453 56.372 58.000 -0.293 0.000 1.010 120 F CB 0.875 39.666 39.000 -0.349 0.000 1.234 120 F HN -0.153 nan 8.300 nan 0.000 0.439 121 D N 0.526 120.897 120.400 -0.049 0.000 2.736 121 D HA 0.334 4.980 4.640 0.010 0.000 0.223 121 D C -1.442 174.905 176.300 0.078 0.000 1.231 121 D CA -0.508 53.498 54.000 0.010 0.000 0.818 121 D CB 2.064 42.896 40.800 0.053 0.000 1.587 121 D HN 0.265 nan 8.370 nan 0.000 0.463 122 S N 0.461 116.212 115.700 0.086 0.000 2.565 122 S HA 0.509 4.985 4.470 0.010 0.000 0.290 122 S C -0.869 173.797 174.600 0.109 0.000 1.150 122 S CA -0.500 57.780 58.200 0.134 0.000 1.058 122 S CB 0.900 64.137 63.200 0.061 0.000 1.032 122 S HN 0.361 nan 8.310 nan 0.000 0.510 123 Q N 1.335 121.193 119.800 0.097 0.000 2.413 123 Q HA 0.422 4.768 4.340 0.010 0.000 0.276 123 Q C -0.886 175.032 176.000 -0.136 0.000 1.099 123 Q CA -0.548 55.219 55.803 -0.061 0.000 0.814 123 Q CB 1.947 30.562 28.738 -0.205 0.000 1.379 123 Q HN 0.643 nan 8.270 nan 0.000 0.436 124 T N 1.760 116.219 114.554 -0.158 0.000 2.892 124 T HA 0.564 4.919 4.350 0.010 0.000 0.311 124 T C -0.495 173.989 174.700 -0.360 0.000 1.033 124 T CA -0.418 61.545 62.100 -0.228 0.000 0.991 124 T CB -0.144 68.629 68.868 -0.158 0.000 0.981 124 T HN 0.363 nan 8.240 nan 0.000 0.457 125 L N 5.277 126.239 121.223 -0.435 0.000 2.418 125 L HA 0.565 4.911 4.340 0.010 0.000 0.265 125 L C 0.619 177.215 176.870 -0.457 0.000 1.143 125 L CA -0.947 53.640 54.840 -0.421 0.000 0.809 125 L CB 0.644 42.283 42.059 -0.700 0.000 1.124 125 L HN 0.570 nan 8.230 nan 0.000 0.456 126 H N 2.561 121.637 119.070 0.010 0.000 2.747 126 H HA 0.647 5.209 4.556 0.010 0.000 0.371 126 H C -0.813 174.457 175.328 -0.097 0.000 1.161 126 H CA -0.556 55.417 56.048 -0.125 0.000 1.167 126 H CB 2.841 32.418 29.762 -0.309 0.000 1.732 126 H HN 0.382 nan 8.280 nan 0.000 0.544 127 I N 1.299 121.788 120.570 -0.136 0.000 2.722 127 I HA 0.094 4.270 4.170 0.010 0.000 0.295 127 I C -0.610 175.340 176.117 -0.279 0.000 1.161 127 I CA -0.552 60.715 61.300 -0.055 0.000 1.032 127 I CB 2.276 40.366 38.000 0.150 0.000 1.244 127 I HN 0.487 nan 8.210 nan 0.000 0.421 128 Y N 3.288 123.599 120.300 0.018 0.000 2.664 128 Y HA 0.373 4.928 4.550 0.010 0.000 0.278 128 Y C 0.095 175.925 175.900 -0.118 0.000 1.130 128 Y CA -0.198 57.902 58.100 0.000 0.000 1.260 128 Y CB 0.381 38.858 38.460 0.027 0.000 1.369 128 Y HN 0.292 nan 8.280 nan 0.000 0.499 129 L N 1.571 122.665 121.223 -0.215 0.000 3.177 129 L HA -0.217 4.129 4.340 0.010 0.000 0.640 129 L C -0.451 176.386 176.870 -0.055 0.000 1.018 129 L CA 0.393 55.066 54.840 -0.279 0.000 1.288 129 L CB -1.561 40.339 42.059 -0.265 0.000 1.594 129 L HN 0.201 nan 8.230 nan 0.000 0.796 130 I N -0.682 119.860 120.570 -0.045 0.000 3.062 130 I HA 0.913 5.089 4.170 0.010 0.000 0.316 130 I C 0.067 176.162 176.117 -0.036 0.000 1.041 130 I CA -1.192 60.098 61.300 -0.016 0.000 1.069 130 I CB 2.111 40.094 38.000 -0.028 0.000 1.300 130 I HN 0.140 nan 8.210 nan 0.000 0.518 131 V N 2.437 122.338 119.914 -0.021 0.000 2.610 131 V HA 0.446 4.571 4.120 0.010 0.000 0.298 131 V C -0.685 175.398 176.094 -0.018 0.000 1.067 131 V CA -0.490 61.788 62.300 -0.038 0.000 0.894 131 V CB 1.815 33.607 31.823 -0.051 0.000 1.015 131 V HN 0.877 nan 8.190 nan 0.000 0.432 132 R N 4.416 124.901 120.500 -0.026 0.000 2.390 132 R HA 0.654 4.999 4.340 0.010 0.000 0.291 132 R C -0.069 176.234 176.300 0.004 0.000 1.070 132 R CA 0.299 56.392 56.100 -0.011 0.000 1.014 132 R CB 1.209 31.498 30.300 -0.019 0.000 1.007 132 R HN 0.816 nan 8.270 nan 0.000 0.466 133 S N 2.141 117.850 115.700 0.015 0.000 2.654 133 S HA 0.470 4.946 4.470 0.010 0.000 0.283 133 S C 0.064 174.680 174.600 0.027 0.000 1.180 133 S CA -0.978 57.239 58.200 0.027 0.000 1.021 133 S CB 1.795 65.007 63.200 0.020 0.000 1.018 133 S HN 0.419 nan 8.310 nan 0.000 0.532 134 V N 0.911 120.846 119.914 0.035 0.000 6.957 134 V HA 0.181 4.307 4.120 0.010 0.000 0.264 134 V C 1.460 177.559 176.094 0.008 0.000 1.687 134 V CA -0.001 62.315 62.300 0.028 0.000 0.585 134 V CB -0.338 31.515 31.823 0.051 0.000 1.615 134 V HN 0.955 nan 8.190 nan 0.000 0.353 135 D N 0.141 120.540 120.400 -0.001 0.000 2.378 135 D HA -0.033 4.613 4.640 0.010 0.000 0.222 135 D C 0.470 176.753 176.300 -0.029 0.000 0.980 135 D CA 0.976 54.966 54.000 -0.017 0.000 0.907 135 D CB -0.185 40.600 40.800 -0.025 0.000 0.899 135 D HN 0.486 nan 8.370 nan 0.000 0.527 136 T N -0.740 113.796 114.554 -0.030 0.000 2.901 136 T HA 0.514 4.870 4.350 0.010 0.000 0.293 136 T C -0.546 174.144 174.700 -0.016 0.000 1.084 136 T CA -1.060 61.017 62.100 -0.038 0.000 1.008 136 T CB 1.863 70.683 68.868 -0.079 0.000 1.170 136 T HN -0.172 nan 8.240 nan 0.000 0.509 137 R N 1.770 122.261 120.500 -0.014 0.000 2.428 137 R HA 0.576 4.921 4.340 0.010 0.000 0.294 137 R C -0.812 175.493 176.300 0.008 0.000 1.000 137 R CA -0.803 55.297 56.100 0.000 0.000 0.960 137 R CB 0.401 30.700 30.300 -0.002 0.000 1.076 137 R HN 0.590 nan 8.270 nan 0.000 0.475 138 N N 1.585 120.296 118.700 0.020 0.000 2.321 138 N HA 0.514 5.260 4.740 0.010 0.000 0.299 138 N C -0.604 174.920 175.510 0.023 0.000 1.048 138 N CA -0.455 52.612 53.050 0.027 0.000 0.836 138 N CB 1.974 40.483 38.487 0.036 0.000 1.269 138 N HN 0.353 nan 8.380 nan 0.000 0.486 139 I N 1.451 122.037 120.570 0.027 0.000 2.465 139 I HA 0.394 4.570 4.170 0.010 0.000 0.291 139 I C -0.048 176.089 176.117 0.034 0.000 1.014 139 I CA -1.232 60.083 61.300 0.026 0.000 1.093 139 I CB 1.711 39.724 38.000 0.020 0.000 1.267 139 I HN 0.283 nan 8.210 nan 0.000 0.431 140 V N 4.745 124.679 119.914 0.033 0.000 3.134 140 V HA 0.735 4.861 4.120 0.010 0.000 0.313 140 V C -0.445 175.676 176.094 0.046 0.000 1.069 140 V CA -0.570 61.756 62.300 0.043 0.000 1.048 140 V CB 2.050 33.898 31.823 0.042 0.000 1.119 140 V HN 0.717 nan 8.190 nan 0.000 0.461 141 L N 0.720 121.979 121.223 0.060 0.000 2.731 141 L HA 0.691 5.036 4.340 0.010 0.000 0.256 141 L C -0.168 176.738 176.870 0.060 0.000 0.947 141 L CA -0.448 54.417 54.840 0.043 0.000 0.914 141 L CB 1.834 43.911 42.059 0.031 0.000 1.470 141 L HN 1.152 nan 8.230 nan 0.000 0.421 142 A N 2.204 125.038 122.820 0.024 0.000 2.407 142 A HA 0.581 4.907 4.320 0.010 0.000 0.248 142 A C -0.519 177.100 177.584 0.058 0.000 1.082 142 A CA -0.175 51.886 52.037 0.040 0.000 0.785 142 A CB 0.729 19.687 19.000 -0.070 0.000 1.020 142 A HN 0.402 nan 8.150 nan 0.000 0.489 143 V N 3.507 123.479 119.914 0.097 0.000 2.235 143 V HA 0.104 4.230 4.120 0.010 0.000 0.266 143 V C 0.039 176.189 176.094 0.092 0.000 1.055 143 V CA -0.257 62.094 62.300 0.085 0.000 0.844 143 V CB 0.095 31.975 31.823 0.095 0.000 1.097 143 V HN 1.014 nan 8.190 nan 0.000 0.453 144 D N 2.535 122.973 120.400 0.062 0.000 2.286 144 D HA -0.286 4.360 4.640 0.010 0.000 0.195 144 D C 1.730 178.089 176.300 0.098 0.000 1.012 144 D CA 1.607 55.645 54.000 0.063 0.000 0.901 144 D CB -0.195 40.623 40.800 0.030 0.000 0.903 144 D HN 0.553 nan 8.370 nan 0.000 0.451 145 L N -0.452 120.825 121.223 0.091 0.000 2.549 145 L HA -0.071 4.274 4.340 0.010 0.000 0.229 145 L C 1.478 178.428 176.870 0.133 0.000 1.158 145 L CA 1.002 55.900 54.840 0.097 0.000 0.842 145 L CB -0.114 41.986 42.059 0.067 0.000 0.952 145 L HN -0.054 nan 8.230 nan 0.000 0.452 146 E N -1.337 118.964 120.200 0.168 0.000 2.541 146 E HA -0.024 4.332 4.350 0.010 0.000 0.219 146 E C 1.758 178.557 176.600 0.332 0.000 0.922 146 E CA -0.095 56.444 56.400 0.231 0.000 1.095 146 E CB 0.225 30.040 29.700 0.192 0.000 1.112 146 E HN 0.039 nan 8.360 nan 0.000 0.516 147 K N 1.571 122.141 120.400 0.284 0.000 2.366 147 K HA -0.033 4.293 4.320 0.010 0.000 0.198 147 K C 1.423 178.209 176.600 0.309 0.000 1.044 147 K CA 1.034 57.512 56.287 0.318 0.000 0.973 147 K CB 0.003 32.606 32.500 0.173 0.000 0.767 147 K HN 0.167 nan 8.250 nan 0.000 0.475 148 V N -0.222 119.868 119.914 0.293 0.000 3.061 148 V HA -0.083 4.043 4.120 0.010 0.000 0.269 148 V C 1.342 177.624 176.094 0.313 0.000 1.154 148 V CA 0.846 63.318 62.300 0.287 0.000 1.168 148 V CB -2.236 29.760 31.823 0.288 0.000 0.758 148 V HN 0.287 nan 8.190 nan 0.000 0.530 149 G N 1.272 110.313 108.800 0.401 0.000 2.898 149 G HA2 -0.098 3.868 3.960 0.010 0.000 0.325 149 G HA3 -0.098 3.868 3.960 0.010 0.000 0.325 149 G C 0.087 174.876 174.900 -0.186 0.000 0.279 149 G CA 1.145 46.306 45.100 0.101 0.000 1.228 149 G HN 0.876 nan 8.290 nan 0.000 0.256 150 K N 1.637 121.625 120.400 -0.686 0.000 2.545 150 K HA 0.033 4.359 4.320 0.010 0.000 0.291 150 K C -0.515 175.856 176.600 -0.382 0.000 1.093 150 K CA -0.703 55.331 56.287 -0.421 0.000 1.012 150 K CB 0.511 32.954 32.500 -0.095 0.000 1.354 150 K HN 0.488 nan 8.250 nan 0.000 0.460 151 N N 1.910 120.428 118.700 -0.304 0.000 2.467 151 N HA 0.052 4.797 4.740 0.010 0.000 0.262 151 N C -0.317 175.182 175.510 -0.018 0.000 1.234 151 N CA -0.316 52.710 53.050 -0.040 0.000 0.952 151 N CB 0.722 39.213 38.487 0.008 0.000 1.158 151 N HN 0.441 nan 8.380 nan 0.000 0.463 152 D N 0.962 121.376 120.400 0.024 0.000 2.344 152 D HA 0.057 4.703 4.640 0.010 0.000 0.242 152 D C -0.584 175.704 176.300 -0.020 0.000 1.159 152 D CA 0.540 54.544 54.000 0.007 0.000 0.859 152 D CB 0.062 40.874 40.800 0.020 0.000 0.925 152 D HN 0.440 nan 8.370 nan 0.000 0.510 153 D N -0.367 120.016 120.400 -0.028 0.000 2.556 153 D HA 0.024 4.670 4.640 0.010 0.000 0.237 153 D C 0.324 176.599 176.300 -0.041 0.000 1.296 153 D CA -0.140 53.824 54.000 -0.060 0.000 0.807 153 D CB 0.981 41.751 40.800 -0.050 0.000 1.084 153 D HN 0.000 nan 8.370 nan 0.000 0.510 154 V N 0.079 119.983 119.914 -0.017 0.000 2.458 154 V HA 0.143 4.269 4.120 0.010 0.000 0.287 154 V C 1.223 177.392 176.094 0.126 0.000 1.009 154 V CA -0.179 62.137 62.300 0.027 0.000 1.091 154 V CB -0.023 31.784 31.823 -0.027 0.000 0.960 154 V HN -0.007 nan 8.190 nan 0.000 0.476 155 F N 3.759 123.722 119.950 0.021 0.000 2.238 155 F HA 0.351 4.884 4.527 0.010 0.000 0.262 155 F C 1.126 176.967 175.800 0.068 0.000 1.196 155 F CA -0.021 58.007 58.000 0.047 0.000 1.056 155 F CB 0.272 39.308 39.000 0.060 0.000 1.032 155 F HN 0.561 nan 8.300 nan 0.000 0.545 156 L N 2.532 123.908 121.223 0.255 0.000 3.423 156 L HA -0.166 4.180 4.340 0.010 0.000 0.671 156 L C -0.345 176.572 176.870 0.079 0.000 1.083 156 L CA 0.444 55.336 54.840 0.086 0.000 1.201 156 L CB -1.780 40.320 42.059 0.069 0.000 1.578 156 L HN 0.496 nan 8.230 nan 0.000 0.839 157 T N 0.827 115.252 114.554 -0.214 0.000 2.903 157 T HA 0.497 4.853 4.350 0.010 0.000 0.314 157 T C 1.620 176.398 174.700 0.130 0.000 1.078 157 T CA 0.101 62.108 62.100 -0.154 0.000 1.114 157 T CB 1.289 69.938 68.868 -0.365 0.000 0.987 157 T HN 2.041 nan 8.240 nan 0.000 0.548 158 G N 0.379 109.234 108.800 0.091 0.000 2.245 158 G HA2 -0.224 3.742 3.960 0.010 0.000 0.264 158 G HA3 -0.224 3.742 3.960 0.010 0.000 0.264 158 G C -0.244 174.549 174.900 -0.178 0.000 0.985 158 G CA 0.052 45.143 45.100 -0.015 0.000 0.625 158 G HN 0.783 nan 8.290 nan 0.000 0.536 159 W N 0.767 122.083 121.300 0.027 0.000 2.761 159 W HA 0.656 5.322 4.660 0.010 0.000 0.340 159 W C -0.699 175.842 176.519 0.035 0.000 1.072 159 W CA -0.940 56.417 57.345 0.020 0.000 1.215 159 W CB 1.209 30.667 29.460 -0.003 0.000 1.420 159 W HN -0.109 nan 8.180 nan 0.000 0.519 160 D N 2.467 123.022 120.400 0.258 0.000 2.280 160 D HA 0.296 4.942 4.640 0.010 0.000 0.243 160 D C -0.198 176.205 176.300 0.172 0.000 1.129 160 D CA -0.196 53.908 54.000 0.173 0.000 0.848 160 D CB 1.265 42.134 40.800 0.114 0.000 1.107 160 D HN 0.164 nan 8.370 nan 0.000 0.471 161 I N 2.856 123.501 120.570 0.125 0.000 2.379 161 I HA -0.035 4.141 4.170 0.010 0.000 0.290 161 I C 1.515 177.668 176.117 0.060 0.000 1.063 161 I CA -0.098 61.246 61.300 0.074 0.000 1.351 161 I CB 0.939 38.968 38.000 0.048 0.000 1.410 161 I HN 0.258 nan 8.210 nan 0.000 0.505 162 E N 3.603 123.833 120.200 0.050 0.000 2.011 162 E HA 0.013 4.369 4.350 0.010 0.000 0.191 162 E C -0.120 176.505 176.600 0.041 0.000 0.980 162 E CA 0.970 57.396 56.400 0.043 0.000 0.814 162 E CB 0.301 30.022 29.700 0.034 0.000 0.775 162 E HN 0.701 nan 8.360 nan 0.000 0.454 163 S N -0.897 114.829 115.700 0.043 0.000 2.592 163 S HA 0.363 4.839 4.470 0.010 0.000 0.275 163 S C -1.182 173.487 174.600 0.115 0.000 1.169 163 S CA -0.840 57.397 58.200 0.062 0.000 0.958 163 S CB 0.227 63.443 63.200 0.026 0.000 1.095 163 S HN 0.192 nan 8.310 nan 0.000 0.471 164 F N 3.804 123.739 119.950 -0.024 0.000 2.405 164 F HA 0.652 5.185 4.527 0.010 0.000 0.355 164 F C 0.485 176.295 175.800 0.017 0.000 1.121 164 F CA 0.262 58.257 58.000 -0.008 0.000 1.112 164 F CB 0.990 39.989 39.000 -0.002 0.000 1.126 164 F HN 0.953 nan 8.300 nan 0.000 0.481 165 T N 2.551 116.781 114.554 -0.541 0.000 2.754 165 T HA 0.885 5.241 4.350 0.010 0.000 0.296 165 T C -1.127 173.210 174.700 -0.604 0.000 1.205 165 T CA -0.928 60.894 62.100 -0.465 0.000 1.009 165 T CB 1.519 70.251 68.868 -0.228 0.000 1.368 165 T HN 0.820 nan 8.240 nan 0.000 0.509 166 A N 0.351 122.878 122.820 -0.489 0.000 2.486 166 A HA 0.699 5.025 4.320 0.010 0.000 0.300 166 A C -0.724 176.623 177.584 -0.396 0.000 1.048 166 A CA -0.816 50.837 52.037 -0.639 0.000 0.696 166 A CB 1.755 20.017 19.000 -1.230 0.000 1.278 166 A HN 0.957 nan 8.150 nan 0.000 0.405 167 V N 3.790 123.514 119.914 -0.316 0.000 2.397 167 V HA 0.079 4.205 4.120 0.010 0.000 0.262 167 V C 1.745 177.736 176.094 -0.173 0.000 1.047 167 V CA 0.558 62.753 62.300 -0.174 0.000 1.003 167 V CB 0.306 32.081 31.823 -0.080 0.000 1.037 167 V HN 0.967 nan 8.190 nan 0.000 0.480 168 V N 2.885 122.715 119.914 -0.139 0.000 2.392 168 V HA -0.102 4.024 4.120 0.010 0.000 0.249 168 V C 1.086 177.137 176.094 -0.070 0.000 1.059 168 V CA 1.053 63.288 62.300 -0.107 0.000 1.051 168 V CB -0.777 30.999 31.823 -0.077 0.000 0.658 168 V HN 0.728 nan 8.190 nan 0.000 0.455 169 K N 2.887 123.252 120.400 -0.059 0.000 2.316 169 K HA 0.405 4.731 4.320 0.010 0.000 0.289 169 K C -2.489 174.090 176.600 -0.035 0.000 1.070 169 K CA -1.877 54.384 56.287 -0.042 0.000 0.928 169 K CB 0.423 32.897 32.500 -0.042 0.000 1.039 169 K HN 0.355 nan 8.250 nan 0.000 0.480 170 P HA 0.124 nan 4.420 nan 0.000 0.274 170 P C -0.886 176.398 177.300 -0.027 0.000 1.237 170 P CA -0.547 62.552 63.100 -0.002 0.000 0.793 170 P CB 0.827 32.534 31.700 0.012 0.000 0.977 171 A N 2.304 125.112 122.820 -0.019 0.000 2.253 171 A HA 0.368 4.694 4.320 0.010 0.000 0.316 171 A C -0.273 177.242 177.584 -0.116 0.000 1.327 171 A CA -0.570 51.386 52.037 -0.135 0.000 0.917 171 A CB -0.610 18.272 19.000 -0.197 0.000 1.162 171 A HN 0.445 nan 8.150 nan 0.000 0.535 172 N N 2.772 121.382 118.700 -0.149 0.000 2.645 172 N HA 0.434 5.180 4.740 0.010 0.000 0.233 172 N C -0.389 175.059 175.510 -0.103 0.000 1.058 172 N CA -0.060 52.955 53.050 -0.058 0.000 0.942 172 N CB 0.012 38.478 38.487 -0.034 0.000 1.210 172 N HN 0.583 nan 8.380 nan 0.000 0.512 173 F N 1.147 121.076 119.950 -0.035 0.000 2.050 173 F HA 0.404 4.936 4.527 0.010 0.000 0.254 173 F C 1.150 176.933 175.800 -0.029 0.000 1.096 173 F CA -0.162 57.816 58.000 -0.037 0.000 1.215 173 F CB 0.378 39.350 39.000 -0.046 0.000 1.757 173 F HN 0.305 nan 8.300 nan 0.000 0.510 174 A N 1.101 124.059 122.820 0.230 0.000 2.626 174 A HA 0.487 4.813 4.320 0.010 0.000 0.293 174 A C -1.550 176.083 177.584 0.081 0.000 1.111 174 A CA -0.416 51.684 52.037 0.105 0.000 0.874 174 A CB 0.174 19.211 19.000 0.062 0.000 1.451 174 A HN 0.570 nan 8.150 nan 0.000 0.396 175 L N 1.865 123.118 121.223 0.050 0.000 2.333 175 L HA 0.485 4.830 4.340 0.010 0.000 0.280 175 L C 0.318 177.189 176.870 0.003 0.000 1.004 175 L CA -0.391 54.457 54.840 0.013 0.000 0.820 175 L CB 1.397 43.441 42.059 -0.026 0.000 1.247 175 L HN 0.962 nan 8.230 nan 0.000 0.416 176 E N 3.032 123.230 120.200 -0.002 0.000 2.294 176 E HA -0.266 4.090 4.350 0.010 0.000 0.228 176 E C -0.869 175.731 176.600 -0.000 0.000 1.253 176 E CA 0.803 57.200 56.400 -0.004 0.000 0.716 176 E CB -1.012 28.681 29.700 -0.012 0.000 1.184 176 E HN 0.671 nan 8.360 nan 0.000 0.374 177 D N 0.178 120.581 120.400 0.005 0.000 4.844 177 D HA -0.170 4.476 4.640 0.010 0.000 0.239 177 D C -0.272 176.032 176.300 0.006 0.000 1.115 177 D CA 1.502 55.505 54.000 0.006 0.000 1.241 177 D CB -0.075 40.727 40.800 0.003 0.000 0.748 177 D HN 0.467 nan 8.370 nan 0.000 0.368 178 R N 0.274 120.780 120.500 0.010 0.000 5.520 178 R HA -0.059 4.287 4.340 0.010 0.000 0.323 178 R C -0.159 176.153 176.300 0.020 0.000 0.811 178 R CA -0.401 55.706 56.100 0.012 0.000 1.402 178 R CB -0.656 29.648 30.300 0.008 0.000 1.584 178 R HN 0.370 nan 8.270 nan 0.000 0.702 179 L N 0.000 121.238 121.223 0.025 0.000 2.473 179 L HA 0.511 4.857 4.340 0.010 0.000 0.268 179 L C 0.145 177.042 176.870 0.045 0.000 1.215 179 L CA 0.439 55.304 54.840 0.041 0.000 0.823 179 L CB 0.472 42.550 42.059 0.032 0.000 1.099 179 L HN 0.429 nan 8.230 nan 0.000 0.483 180 E N 0.289 120.535 120.200 0.077 0.000 2.359 180 E HA 0.575 4.930 4.350 0.010 0.000 0.266 180 E C -1.225 175.437 176.600 0.103 0.000 0.920 180 E CA -1.007 55.436 56.400 0.071 0.000 0.788 180 E CB 2.033 31.762 29.700 0.049 0.000 1.279 180 E HN 0.670 nan 8.360 nan 0.000 0.438 181 S N 0.858 116.604 115.700 0.076 0.000 2.552 181 S HA 0.278 4.754 4.470 0.010 0.000 0.314 181 S C -1.025 173.629 174.600 0.091 0.000 1.099 181 S CA -0.642 57.605 58.200 0.078 0.000 1.070 181 S CB 0.611 63.836 63.200 0.042 0.000 0.998 181 S HN 0.363 nan 8.310 nan 0.000 0.474 182 K N 4.524 125.009 120.400 0.140 0.000 2.156 182 K HA 0.600 4.926 4.320 0.010 0.000 0.254 182 K C -1.440 175.249 176.600 0.149 0.000 0.950 182 K CA -0.708 55.670 56.287 0.153 0.000 0.849 182 K CB 0.903 33.538 32.500 0.225 0.000 1.100 182 K HN 0.575 nan 8.250 nan 0.000 0.434 183 L N 3.227 124.563 121.223 0.188 0.000 2.372 183 L HA 0.216 4.562 4.340 0.010 0.000 0.274 183 L C -1.029 175.994 176.870 0.255 0.000 0.988 183 L CA -0.889 54.052 54.840 0.169 0.000 0.833 183 L CB 1.870 44.029 42.059 0.166 0.000 1.236 183 L HN 0.697 nan 8.230 nan 0.000 0.410 184 D N 3.094 123.592 120.400 0.165 0.000 2.339 184 D HA 0.188 4.834 4.640 0.010 0.000 0.241 184 D C -1.041 175.218 176.300 -0.069 0.000 1.183 184 D CA 0.189 54.283 54.000 0.157 0.000 0.859 184 D CB 0.391 41.346 40.800 0.259 0.000 1.067 184 D HN 0.100 nan 8.370 nan 0.000 0.484 185 Y N 1.952 122.196 120.300 -0.094 0.000 2.323 185 Y HA 0.362 4.917 4.550 0.010 0.000 0.331 185 Y C 0.550 176.393 175.900 -0.095 0.000 1.092 185 Y CA -0.417 57.615 58.100 -0.114 0.000 1.150 185 Y CB 1.415 39.880 38.460 0.008 0.000 1.200 185 Y HN 0.200 nan 8.280 nan 0.000 0.472 186 Q N 3.022 122.778 119.800 -0.073 0.000 2.321 186 Q HA 0.496 4.842 4.340 0.010 0.000 0.270 186 Q C -1.784 174.233 176.000 0.028 0.000 1.032 186 Q CA -1.097 54.628 55.803 -0.129 0.000 0.784 186 Q CB 2.697 31.327 28.738 -0.180 0.000 1.264 186 Q HN 0.455 nan 8.270 nan 0.000 0.448 187 L N 2.966 124.185 121.223 -0.008 0.000 2.342 187 L HA 0.454 4.800 4.340 0.010 0.000 0.276 187 L C -1.117 175.675 176.870 -0.131 0.000 0.997 187 L CA -0.196 54.671 54.840 0.045 0.000 0.838 187 L CB 1.154 43.203 42.059 -0.017 0.000 1.224 187 L HN 0.491 nan 8.230 nan 0.000 0.416 188 R N 6.029 126.488 120.500 -0.069 0.000 2.368 188 R HA 0.723 5.069 4.340 0.010 0.000 0.302 188 R C -0.833 175.439 176.300 -0.047 0.000 1.002 188 R CA -0.542 55.513 56.100 -0.076 0.000 0.929 188 R CB 1.528 31.804 30.300 -0.040 0.000 1.073 188 R HN 0.813 nan 8.270 nan 0.000 0.464 189 I N -1.942 118.610 120.570 -0.030 0.000 2.827 189 I HA 0.423 4.598 4.170 0.010 0.000 0.298 189 I C -0.703 175.566 176.117 0.254 0.000 1.235 189 I CA -0.780 60.568 61.300 0.080 0.000 1.021 189 I CB 2.603 40.568 38.000 -0.059 0.000 1.259 189 I HN 0.192 nan 8.210 nan 0.000 0.427 190 S N 3.073 118.964 115.700 0.319 0.000 2.596 190 S HA 0.454 4.930 4.470 0.010 0.000 0.318 190 S C -0.330 174.378 174.600 0.180 0.000 1.097 190 S CA -0.595 57.761 58.200 0.259 0.000 1.080 190 S CB 1.292 64.575 63.200 0.139 0.000 0.991 190 S HN 0.718 nan 8.310 nan 0.000 0.471 191 R N 2.782 123.194 120.500 -0.146 0.000 2.585 191 R HA 0.004 4.350 4.340 0.010 0.000 0.275 191 R C -0.254 175.840 176.300 -0.343 0.000 1.018 191 R CA 0.483 56.085 56.100 -0.829 0.000 1.072 191 R CB 0.219 29.771 30.300 -1.246 0.000 0.953 191 R HN 0.553 nan 8.270 nan 0.000 0.419 192 Q N 4.445 124.032 119.800 -0.356 0.000 2.402 192 Q HA 0.044 4.390 4.340 0.010 0.000 0.238 192 Q C -0.289 175.523 176.000 -0.312 0.000 1.126 192 Q CA -0.412 55.273 55.803 -0.197 0.000 0.904 192 Q CB 0.285 28.935 28.738 -0.146 0.000 1.357 192 Q HN 0.631 nan 8.270 nan 0.000 0.491 193 Y N 1.764 121.812 120.300 -0.419 0.000 2.806 193 Y HA -0.102 4.454 4.550 0.010 0.000 0.216 193 Y C 1.542 177.308 175.900 -0.223 0.000 0.928 193 Y CA 0.337 58.033 58.100 -0.673 0.000 0.941 193 Y CB -0.943 37.213 38.460 -0.506 0.000 1.058 193 Y HN 0.559 nan 8.280 nan 0.000 0.498 194 F N 0.450 120.070 119.950 -0.550 0.000 2.557 194 F HA -0.503 4.030 4.527 0.010 0.000 0.706 194 F C 2.281 178.056 175.800 -0.042 0.000 0.487 194 F CA 3.735 61.533 58.000 -0.336 0.000 0.710 194 F CB -2.050 36.699 39.000 -0.418 0.000 1.594 194 F HN 0.514 nan 8.300 nan 0.000 0.267 195 S N -0.086 115.541 115.700 -0.122 0.000 2.444 195 S HA -0.285 4.191 4.470 0.010 0.000 0.244 195 S C 1.593 176.217 174.600 0.040 0.000 1.025 195 S CA 1.737 59.873 58.200 -0.108 0.000 0.995 195 S CB -1.103 62.208 63.200 0.185 0.000 0.781 195 S HN 0.651 nan 8.310 nan 0.000 0.496 196 Y N 1.434 121.623 120.300 -0.185 0.000 2.439 196 Y HA 0.229 4.785 4.550 0.010 0.000 0.292 196 Y C 2.074 177.894 175.900 -0.134 0.000 1.130 196 Y CA -0.661 57.361 58.100 -0.129 0.000 1.254 196 Y CB -0.797 37.577 38.460 -0.144 0.000 1.000 196 Y HN 0.308 nan 8.280 nan 0.000 0.554 197 I N 0.582 121.139 120.570 -0.020 0.000 2.094 197 I HA -0.189 3.987 4.170 0.010 0.000 0.234 197 I C -0.530 175.492 176.117 -0.158 0.000 1.063 197 I CA 0.993 62.242 61.300 -0.084 0.000 1.328 197 I CB -1.643 36.295 38.000 -0.103 0.000 1.058 197 I HN -0.007 nan 8.210 nan 0.000 0.400 198 P HA -0.043 nan 4.420 nan 0.000 0.239 198 P C 0.184 177.422 177.300 -0.104 0.000 1.184 198 P CA 1.330 64.332 63.100 -0.164 0.000 0.760 198 P CB -0.106 31.481 31.700 -0.187 0.000 0.884 199 N N -2.355 116.292 118.700 -0.089 0.000 2.297 199 N HA 0.135 4.881 4.740 0.010 0.000 0.208 199 N C 0.984 176.527 175.510 0.056 0.000 1.176 199 N CA 0.153 53.191 53.050 -0.020 0.000 0.882 199 N CB 0.529 38.988 38.487 -0.047 0.000 1.134 199 N HN -0.023 nan 8.380 nan 0.000 0.489 200 I N -0.126 120.427 120.570 -0.028 0.000 3.664 200 I HA 0.153 4.329 4.170 0.010 0.000 0.251 200 I C 1.492 177.482 176.117 -0.211 0.000 1.134 200 I CA 0.138 61.423 61.300 -0.025 0.000 1.520 200 I CB -0.671 37.313 38.000 -0.027 0.000 1.638 200 I HN -0.152 nan 8.210 nan 0.000 0.431 201 I N 1.902 122.387 120.570 -0.142 0.000 2.052 201 I HA -0.290 3.885 4.170 0.010 0.000 0.235 201 I C 2.769 178.682 176.117 -0.340 0.000 1.046 201 I CA 1.774 62.975 61.300 -0.164 0.000 1.308 201 I CB -1.324 36.657 38.000 -0.032 0.000 1.031 201 I HN 0.174 nan 8.210 nan 0.000 0.395 202 L N 0.405 121.397 121.223 -0.386 0.000 1.955 202 L HA -0.171 4.174 4.340 0.010 0.000 0.213 202 L C 0.247 176.489 176.870 -1.047 0.000 1.072 202 L CA 2.428 56.830 54.840 -0.731 0.000 0.755 202 L CB -2.657 39.035 42.059 -0.612 0.000 0.888 202 L HN 0.156 nan 8.230 nan 0.000 0.432 203 P HA -0.240 nan 4.420 nan 0.000 0.216 203 P C 1.917 178.760 177.300 -0.761 0.000 1.154 203 P CA 1.704 64.482 63.100 -0.537 0.000 0.865 203 P CB -0.146 31.418 31.700 -0.226 0.000 0.789 204 M N -1.725 117.293 119.600 -0.971 0.000 2.229 204 M HA -0.112 4.374 4.480 0.010 0.000 0.264 204 M C 1.677 177.602 176.300 -0.625 0.000 1.063 204 M CA 1.674 56.403 55.300 -0.951 0.000 1.114 204 M CB -0.470 31.666 32.600 -0.774 0.000 1.387 204 M HN -0.127 nan 8.290 nan 0.000 0.420 205 L N -0.574 120.252 121.223 -0.662 0.000 2.044 205 L HA -0.102 4.243 4.340 0.010 0.000 0.205 205 L C 2.256 178.595 176.870 -0.884 0.000 1.075 205 L CA 1.337 55.690 54.840 -0.812 0.000 0.747 205 L CB -0.791 40.853 42.059 -0.693 0.000 0.903 205 L HN 0.287 nan 8.230 nan 0.000 0.435 206 F N 0.710 120.322 119.950 -0.564 0.000 2.087 206 F HA -0.328 4.205 4.527 0.010 0.000 0.299 206 F C 2.523 178.126 175.800 -0.328 0.000 1.100 206 F CA 1.361 59.158 58.000 -0.337 0.000 1.226 206 F CB -0.540 38.375 39.000 -0.142 0.000 0.983 206 F HN 0.156 nan 8.300 nan 0.000 0.479 207 I N -0.826 119.665 120.570 -0.132 0.000 2.361 207 I HA -0.223 3.952 4.170 0.010 0.000 0.251 207 I C 2.226 178.201 176.117 -0.237 0.000 1.133 207 I CA 1.247 62.479 61.300 -0.112 0.000 1.413 207 I CB -0.550 37.421 38.000 -0.048 0.000 1.073 207 I HN 0.160 nan 8.210 nan 0.000 0.424 208 L N 0.527 121.448 121.223 -0.503 0.000 2.056 208 L HA -0.047 4.299 4.340 0.010 0.000 0.207 208 L C 2.141 178.346 176.870 -1.108 0.000 1.078 208 L CA 1.825 56.130 54.840 -0.893 0.000 0.749 208 L CB -0.661 40.731 42.059 -1.111 0.000 0.901 208 L HN 0.113 nan 8.230 nan 0.000 0.433 209 F N 0.144 119.696 119.950 -0.663 0.000 2.084 209 F HA -0.080 4.453 4.527 0.009 0.000 0.296 209 F C 2.437 178.050 175.800 -0.313 0.000 1.111 209 F CA 1.118 58.830 58.000 -0.480 0.000 1.224 209 F CB -1.238 37.753 39.000 -0.014 0.000 0.991 209 F HN -0.022 nan 8.300 nan 0.000 0.471 210 I N 0.278 120.840 120.570 -0.014 0.000 2.236 210 I HA -0.393 3.783 4.170 0.010 0.000 0.249 210 I C 2.678 178.746 176.117 -0.082 0.000 1.102 210 I CA 1.735 63.020 61.300 -0.025 0.000 1.365 210 I CB -0.660 37.327 38.000 -0.022 0.000 1.051 210 I HN 0.257 nan 8.210 nan 0.000 0.420 211 S N 1.701 117.269 115.700 -0.220 0.000 2.359 211 S HA -0.219 4.257 4.470 0.010 0.000 0.224 211 S C 1.435 175.923 174.600 -0.186 0.000 1.035 211 S CA 1.452 59.515 58.200 -0.228 0.000 1.018 211 S CB -0.719 62.219 63.200 -0.437 0.000 0.876 211 S HN 0.654 nan 8.310 nan 0.000 0.448 212 W N 2.835 123.979 121.300 -0.260 0.000 3.305 212 W HA 0.482 5.147 4.660 0.008 0.000 0.392 212 W C 1.189 177.553 176.519 -0.258 0.000 1.121 212 W CA -0.282 56.737 57.345 -0.544 0.000 1.909 212 W CB -1.783 27.337 29.460 -0.568 0.000 1.065 212 W HN 0.329 nan 8.180 nan 0.000 0.714 213 T N -2.730 111.940 114.554 0.193 0.000 3.163 213 T HA 0.230 4.586 4.350 0.010 0.000 0.260 213 T C 1.526 176.341 174.700 0.193 0.000 1.156 213 T CA 0.823 63.048 62.100 0.208 0.000 1.072 213 T CB -0.177 68.727 68.868 0.059 0.000 0.937 213 T HN 0.233 nan 8.240 nan 0.000 0.528 214 A N 0.042 122.854 122.820 -0.013 0.000 2.278 214 A HA 0.450 4.776 4.320 0.010 0.000 0.212 214 A C 1.423 179.030 177.584 0.038 0.000 1.213 214 A CA -0.255 51.767 52.037 -0.025 0.000 0.840 214 A CB -0.952 17.986 19.000 -0.103 0.000 0.866 214 A HN 0.666 nan 8.150 nan 0.000 0.489 215 F N -2.467 117.582 119.950 0.164 0.000 2.743 215 F HA 0.030 4.562 4.527 0.008 0.000 0.297 215 F C 1.335 176.993 175.800 -0.238 0.000 1.131 215 F CA -0.286 57.633 58.000 -0.135 0.000 1.426 215 F CB 0.246 39.008 39.000 -0.396 0.000 1.116 215 F HN 0.456 nan 8.300 nan 0.000 0.583 216 W N 0.469 121.837 121.300 0.114 0.000 2.926 216 W HA 0.299 4.963 4.660 0.007 0.000 0.419 216 W C 0.397 176.944 176.519 0.047 0.000 0.993 216 W CA -0.022 57.361 57.345 0.064 0.000 2.025 216 W CB 0.417 29.903 29.460 0.042 0.000 1.152 216 W HN -0.245 nan 8.180 nan 0.000 0.659 217 S N -0.301 115.526 115.700 0.212 0.000 2.542 217 S HA 0.393 4.869 4.470 0.010 0.000 0.293 217 S C 0.308 174.975 174.600 0.112 0.000 1.089 217 S CA -0.118 58.168 58.200 0.143 0.000 0.961 217 S CB 2.299 65.571 63.200 0.119 0.000 1.062 217 S HN -0.068 nan 8.310 nan 0.000 0.483 218 T N 1.620 116.233 114.554 0.098 0.000 3.044 218 T HA 0.267 4.623 4.350 0.010 0.000 0.260 218 T C 0.240 175.017 174.700 0.128 0.000 1.019 218 T CA 0.294 62.453 62.100 0.098 0.000 0.921 218 T CB -0.356 68.554 68.868 0.070 0.000 1.053 218 T HN 0.704 nan 8.240 nan 0.000 0.533 219 S N 0.883 116.654 115.700 0.119 0.000 2.452 219 S HA 0.321 4.797 4.470 0.010 0.000 0.284 219 S C 0.656 175.344 174.600 0.147 0.000 1.171 219 S CA -0.760 57.517 58.200 0.129 0.000 1.064 219 S CB 0.799 64.050 63.200 0.084 0.000 0.967 219 S HN 0.305 nan 8.310 nan 0.000 0.484 220 Y N 4.070 124.379 120.300 0.016 0.000 2.224 220 Y HA -0.040 4.513 4.550 0.006 0.000 0.289 220 Y C 2.271 178.129 175.900 -0.070 0.000 1.146 220 Y CA 1.548 59.595 58.100 -0.088 0.000 1.182 220 Y CB -0.860 37.386 38.460 -0.357 0.000 0.983 220 Y HN 0.900 nan 8.280 nan 0.000 0.524 221 A N 0.321 123.119 122.820 -0.035 0.000 1.832 221 A HA -0.068 4.258 4.320 0.010 0.000 0.214 221 A C 2.421 179.943 177.584 -0.103 0.000 1.200 221 A CA 1.938 53.914 52.037 -0.101 0.000 0.610 221 A CB -1.569 17.423 19.000 -0.013 0.000 0.842 221 A HN 0.507 nan 8.150 nan 0.000 0.444 222 A N -0.381 122.415 122.820 -0.040 0.000 2.125 222 A HA -0.160 4.166 4.320 0.010 0.000 0.219 222 A C 1.806 179.363 177.584 -0.045 0.000 1.156 222 A CA 1.849 53.869 52.037 -0.029 0.000 0.671 222 A CB -0.605 18.397 19.000 0.004 0.000 0.794 222 A HN 0.559 nan 8.150 nan 0.000 0.459 223 N N -0.159 118.498 118.700 -0.070 0.000 2.251 223 N HA -0.082 4.664 4.740 0.010 0.000 0.181 223 N C 1.918 177.345 175.510 -0.139 0.000 1.019 223 N CA 1.724 54.729 53.050 -0.075 0.000 0.862 223 N CB -0.529 37.945 38.487 -0.021 0.000 0.992 223 N HN 0.450 nan 8.380 nan 0.000 0.429 224 V N -1.212 118.537 119.914 -0.275 0.000 2.295 224 V HA -0.163 3.963 4.120 0.010 0.000 0.246 224 V C 2.031 178.048 176.094 -0.129 0.000 1.049 224 V CA 1.981 64.124 62.300 -0.262 0.000 1.024 224 V CB -1.485 30.086 31.823 -0.419 0.000 0.648 224 V HN 0.106 nan 8.190 nan 0.000 0.447 225 T N 1.105 115.591 114.554 -0.112 0.000 2.653 225 T HA -0.218 4.138 4.350 0.010 0.000 0.268 225 T C 1.826 176.506 174.700 -0.033 0.000 1.035 225 T CA 2.497 64.562 62.100 -0.058 0.000 1.154 225 T CB -0.519 68.320 68.868 -0.047 0.000 0.862 225 T HN 0.396 nan 8.240 nan 0.000 0.441 226 L N 0.914 122.114 121.223 -0.037 0.000 1.961 226 L HA -0.033 4.313 4.340 0.010 0.000 0.210 226 L C 2.571 179.438 176.870 -0.005 0.000 1.072 226 L CA 1.645 56.472 54.840 -0.022 0.000 0.749 226 L CB -0.896 41.146 42.059 -0.028 0.000 0.889 226 L HN 0.114 nan 8.230 nan 0.000 0.432 227 V N -1.681 118.227 119.914 -0.010 0.000 2.515 227 V HA -0.199 3.927 4.120 0.010 0.000 0.250 227 V C 2.424 178.594 176.094 0.126 0.000 1.058 227 V CA 1.302 63.625 62.300 0.038 0.000 1.064 227 V CB -0.275 31.561 31.823 0.023 0.000 0.675 227 V HN 0.308 nan 8.190 nan 0.000 0.461 228 V N -0.478 119.473 119.914 0.062 0.000 2.346 228 V HA -0.167 3.959 4.120 0.010 0.000 0.244 228 V C 2.588 178.716 176.094 0.056 0.000 1.037 228 V CA 2.086 64.425 62.300 0.066 0.000 1.029 228 V CB -0.081 31.753 31.823 0.018 0.000 0.663 228 V HN 0.551 nan 8.190 nan 0.000 0.454 229 S N 0.376 116.097 115.700 0.036 0.000 2.374 229 S HA -0.250 4.226 4.470 0.010 0.000 0.227 229 S C 2.138 176.766 174.600 0.047 0.000 1.037 229 S CA 2.224 60.441 58.200 0.029 0.000 1.024 229 S CB -0.477 62.733 63.200 0.017 0.000 0.861 229 S HN 0.888 nan 8.310 nan 0.000 0.456 230 T N 0.573 115.180 114.554 0.087 0.000 2.857 230 T HA 0.036 4.392 4.350 0.010 0.000 0.266 230 T C 1.755 176.482 174.700 0.045 0.000 1.048 230 T CA 0.901 63.078 62.100 0.129 0.000 1.139 230 T CB -0.563 68.429 68.868 0.207 0.000 0.874 230 T HN 0.191 nan 8.240 nan 0.000 0.455 231 L N 1.260 122.486 121.223 0.006 0.000 2.013 231 L HA 0.001 4.346 4.340 0.010 0.000 0.212 231 L C 2.386 179.152 176.870 -0.174 0.000 1.073 231 L CA 1.491 56.098 54.840 -0.387 0.000 0.753 231 L CB -0.889 41.139 42.059 -0.051 0.000 0.890 231 L HN 0.341 nan 8.230 nan 0.000 0.432 232 I N -0.595 119.953 120.570 -0.037 0.000 2.118 232 I HA -0.385 3.791 4.170 0.010 0.000 0.241 232 I C 2.560 178.678 176.117 0.001 0.000 1.070 232 I CA 1.531 62.829 61.300 -0.004 0.000 1.327 232 I CB -0.625 37.378 38.000 0.005 0.000 1.034 232 I HN 0.424 nan 8.210 nan 0.000 0.405 233 A N -0.444 122.393 122.820 0.028 0.000 1.940 233 A HA -0.305 4.020 4.320 0.010 0.000 0.219 233 A C 2.286 179.985 177.584 0.193 0.000 1.176 233 A CA 1.847 53.947 52.037 0.106 0.000 0.631 233 A CB -1.129 17.968 19.000 0.162 0.000 0.814 233 A HN 0.587 nan 8.150 nan 0.000 0.446 234 H N -0.134 118.894 119.070 -0.070 0.000 2.457 234 H HA -0.037 4.525 4.556 0.010 0.000 0.294 234 H C 1.825 177.078 175.328 -0.124 0.000 1.064 234 H CA 1.635 57.578 56.048 -0.176 0.000 1.330 234 H CB -0.028 29.395 29.762 -0.565 0.000 1.395 234 H HN 0.518 nan 8.280 nan 0.000 0.541 235 I N 0.681 121.190 120.570 -0.100 0.000 2.252 235 I HA -0.191 3.985 4.170 0.010 0.000 0.245 235 I C 3.008 179.079 176.117 -0.077 0.000 1.102 235 I CA 0.866 62.153 61.300 -0.023 0.000 1.385 235 I CB -0.425 37.617 38.000 0.070 0.000 1.064 235 I HN 0.208 nan 8.210 nan 0.000 0.414 236 A N 0.938 123.710 122.820 -0.080 0.000 1.908 236 A HA -0.198 4.128 4.320 0.010 0.000 0.218 236 A C 2.099 179.517 177.584 -0.278 0.000 1.181 236 A CA 1.663 53.595 52.037 -0.175 0.000 0.627 236 A CB -0.912 17.963 19.000 -0.208 0.000 0.818 236 A HN 0.335 nan 8.150 nan 0.000 0.445 237 F N -0.255 119.571 119.950 -0.208 0.000 2.128 237 F HA -0.085 4.448 4.527 0.009 0.000 0.295 237 F C 2.239 177.876 175.800 -0.270 0.000 1.100 237 F CA 1.467 59.327 58.000 -0.233 0.000 1.260 237 F CB -0.639 38.214 39.000 -0.246 0.000 1.009 237 F HN 0.325 nan 8.300 nan 0.000 0.476 238 N N 1.025 119.601 118.700 -0.206 0.000 2.060 238 N HA -0.240 4.506 4.740 0.010 0.000 0.195 238 N C 1.778 177.224 175.510 -0.105 0.000 1.028 238 N CA 1.878 54.806 53.050 -0.204 0.000 0.861 238 N CB -0.411 37.952 38.487 -0.206 0.000 1.029 238 N HN 0.279 nan 8.380 nan 0.000 0.428 239 I N -0.423 120.088 120.570 -0.097 0.000 2.252 239 I HA -0.214 3.961 4.170 0.010 0.000 0.245 239 I C 2.101 178.147 176.117 -0.119 0.000 1.102 239 I CA 0.552 61.796 61.300 -0.093 0.000 1.385 239 I CB -0.223 37.725 38.000 -0.087 0.000 1.064 239 I HN 0.290 nan 8.210 nan 0.000 0.414 240 L N 0.417 121.550 121.223 -0.150 0.000 2.012 240 L HA -0.195 4.151 4.340 0.010 0.000 0.210 240 L C 2.310 179.096 176.870 -0.140 0.000 1.073 240 L CA 1.933 56.675 54.840 -0.164 0.000 0.748 240 L CB -0.453 41.467 42.059 -0.232 0.000 0.891 240 L HN -0.018 nan 8.230 nan 0.000 0.431 241 V N -0.499 119.339 119.914 -0.127 0.000 2.283 241 V HA -0.244 3.882 4.120 0.010 0.000 0.243 241 V C 2.477 178.463 176.094 -0.179 0.000 1.039 241 V CA 1.741 63.957 62.300 -0.140 0.000 1.016 241 V CB -0.799 30.960 31.823 -0.106 0.000 0.650 241 V HN 0.554 nan 8.190 nan 0.000 0.449 242 E N -0.177 119.931 120.200 -0.153 0.000 2.324 242 E HA -0.283 4.073 4.350 0.010 0.000 0.205 242 E C 2.035 178.539 176.600 -0.161 0.000 1.031 242 E CA 1.897 58.205 56.400 -0.153 0.000 0.836 242 E CB -0.018 29.620 29.700 -0.104 0.000 0.742 242 E HN 0.673 nan 8.360 nan 0.000 0.491 243 T N 0.615 115.082 114.554 -0.146 0.000 2.755 243 T HA -0.028 4.328 4.350 0.010 0.000 0.251 243 T C 0.858 175.481 174.700 -0.128 0.000 1.044 243 T CA 0.720 62.747 62.100 -0.123 0.000 1.154 243 T CB -0.058 68.749 68.868 -0.102 0.000 0.866 243 T HN 0.187 nan 8.240 nan 0.000 0.416 244 N N 2.250 120.877 118.700 -0.123 0.000 2.926 244 N HA 0.224 4.969 4.740 0.010 0.000 0.284 244 N C -0.949 174.473 175.510 -0.148 0.000 1.303 244 N CA 0.203 53.202 53.050 -0.086 0.000 1.062 244 N CB 0.041 38.506 38.487 -0.036 0.000 1.389 244 N HN 0.173 nan 8.380 nan 0.000 0.538 245 L N 0.962 122.044 121.223 -0.235 0.000 2.795 245 L HA 0.301 4.647 4.340 0.010 0.000 0.260 245 L C -2.462 174.185 176.870 -0.372 0.000 0.935 245 L CA -1.471 53.108 54.840 -0.434 0.000 0.985 245 L CB 2.308 44.036 42.059 -0.552 0.000 1.433 245 L HN -0.019 nan 8.230 nan 0.000 0.447 246 P HA 0.139 nan 4.420 nan 0.000 0.271 246 P C -0.927 176.233 177.300 -0.234 0.000 1.244 246 P CA -0.431 62.527 63.100 -0.238 0.000 0.793 246 P CB 0.572 32.181 31.700 -0.151 0.000 0.984 247 K N 1.278 121.592 120.400 -0.143 0.000 2.111 247 K HA 0.133 4.459 4.320 0.010 0.000 0.249 247 K C 0.538 177.049 176.600 -0.149 0.000 1.157 247 K CA 0.138 56.341 56.287 -0.141 0.000 1.048 247 K CB -1.194 31.252 32.500 -0.090 0.000 1.498 247 K HN 0.524 nan 8.250 nan 0.000 0.344 248 T N -0.728 113.670 114.554 -0.260 0.000 2.940 248 T HA 0.142 4.498 4.350 0.010 0.000 0.309 248 T C -1.399 173.107 174.700 -0.324 0.000 1.056 248 T CA -1.082 60.769 62.100 -0.414 0.000 1.137 248 T CB 0.766 68.995 68.868 -1.066 0.000 0.976 248 T HN 0.167 nan 8.240 nan 0.000 0.547 249 P HA 0.139 nan 4.420 nan 0.000 0.236 249 P C -0.219 177.104 177.300 0.038 0.000 1.177 249 P CA 0.354 63.450 63.100 -0.008 0.000 0.773 249 P CB -0.235 31.532 31.700 0.111 0.000 0.878 250 Y N -2.309 118.027 120.300 0.061 0.000 2.654 250 Y HA 0.763 5.318 4.550 0.010 0.000 0.327 250 Y C 0.190 176.142 175.900 0.087 0.000 1.122 250 Y CA -2.402 55.737 58.100 0.066 0.000 1.227 250 Y CB 0.014 38.522 38.460 0.080 0.000 1.370 250 Y HN -0.363 nan 8.280 nan 0.000 0.528 251 M N 1.880 121.653 119.600 0.287 0.000 2.264 251 M HA 0.349 4.835 4.480 0.010 0.000 0.352 251 M C -0.304 176.281 176.300 0.475 0.000 1.173 251 M CA -0.144 55.305 55.300 0.249 0.000 1.075 251 M CB 1.304 34.048 32.600 0.242 0.000 1.621 251 M HN 0.869 nan 8.290 nan 0.000 0.457 252 T N 3.510 118.272 114.554 0.348 0.000 2.882 252 T HA 0.202 4.558 4.350 0.010 0.000 0.287 252 T C 0.741 175.680 174.700 0.397 0.000 0.992 252 T CA -0.259 62.115 62.100 0.456 0.000 1.076 252 T CB 0.375 69.387 68.868 0.240 0.000 0.961 252 T HN 0.676 nan 8.240 nan 0.000 0.490 253 Y N 3.576 124.014 120.300 0.229 0.000 2.069 253 Y HA -0.152 4.404 4.550 0.010 0.000 0.278 253 Y C 2.670 178.480 175.900 -0.151 0.000 1.175 253 Y CA 2.680 60.457 58.100 -0.538 0.000 1.134 253 Y CB -0.708 37.562 38.460 -0.316 0.000 0.965 253 Y HN 0.722 nan 8.280 nan 0.000 0.498 254 T N -0.744 113.816 114.554 0.009 0.000 3.023 254 T HA 0.018 4.374 4.350 0.010 0.000 0.266 254 T C 1.831 176.509 174.700 -0.038 0.000 1.093 254 T CA 1.076 63.148 62.100 -0.048 0.000 1.129 254 T CB -0.824 68.201 68.868 0.261 0.000 0.899 254 T HN 0.556 nan 8.240 nan 0.000 0.491 255 G N -0.106 108.704 108.800 0.017 0.000 2.572 255 G HA2 0.235 4.201 3.960 0.010 0.000 0.216 255 G HA3 0.235 4.201 3.960 0.010 0.000 0.216 255 G C 1.643 176.605 174.900 0.104 0.000 1.133 255 G CA 0.723 45.848 45.100 0.042 0.000 0.791 255 G HN 0.563 nan 8.290 nan 0.000 0.538 256 A N 1.692 124.543 122.820 0.051 0.000 1.843 256 A HA 0.104 4.430 4.320 0.010 0.000 0.213 256 A C 2.374 180.025 177.584 0.111 0.000 1.202 256 A CA 1.248 53.366 52.037 0.134 0.000 0.607 256 A CB -0.499 18.563 19.000 0.103 0.000 0.847 256 A HN 0.579 nan 8.150 nan 0.000 0.445 257 I N -1.898 118.604 120.570 -0.115 0.000 2.264 257 I HA -0.182 3.994 4.170 0.010 0.000 0.248 257 I C 2.190 178.336 176.117 0.048 0.000 1.111 257 I CA 2.005 63.256 61.300 -0.081 0.000 1.382 257 I CB -0.359 37.496 38.000 -0.243 0.000 1.060 257 I HN 0.316 nan 8.210 nan 0.000 0.418 258 I N 0.069 120.679 120.570 0.067 0.000 2.676 258 I HA -0.227 3.949 4.170 0.010 0.000 0.259 258 I C 2.260 178.516 176.117 0.231 0.000 1.194 258 I CA 1.064 62.446 61.300 0.138 0.000 1.473 258 I CB -0.023 37.998 38.000 0.035 0.000 1.096 258 I HN 0.343 nan 8.210 nan 0.000 0.443 259 F N 0.534 120.575 119.950 0.152 0.000 2.262 259 F HA -0.078 4.455 4.527 0.010 0.000 0.292 259 F C 2.212 178.186 175.800 0.289 0.000 1.081 259 F CA 1.119 59.294 58.000 0.292 0.000 1.355 259 F CB -0.257 38.878 39.000 0.225 0.000 1.069 259 F HN -0.069 nan 8.300 nan 0.000 0.506 260 M N 0.344 120.020 119.600 0.126 0.000 2.149 260 M HA -0.203 4.283 4.480 0.010 0.000 0.261 260 M C 1.908 178.299 176.300 0.152 0.000 1.064 260 M CA 1.736 57.091 55.300 0.092 0.000 1.102 260 M CB -0.456 32.271 32.600 0.212 0.000 1.369 260 M HN 0.190 nan 8.290 nan 0.000 0.408 261 I N 0.058 120.667 120.570 0.066 0.000 2.335 261 I HA -0.310 3.865 4.170 0.010 0.000 0.251 261 I C 2.146 178.242 176.117 -0.034 0.000 1.129 261 I CA 1.534 62.776 61.300 -0.097 0.000 1.402 261 I CB -1.760 35.970 38.000 -0.449 0.000 1.069 261 I HN 0.302 nan 8.210 nan 0.000 0.424 262 Y N 0.603 120.887 120.300 -0.028 0.000 2.256 262 Y HA -0.214 4.341 4.550 0.009 0.000 0.288 262 Y C 2.346 178.292 175.900 0.076 0.000 1.155 262 Y CA 1.054 59.155 58.100 0.001 0.000 1.203 262 Y CB -0.538 37.874 38.460 -0.081 0.000 0.980 262 Y HN 0.077 nan 8.280 nan 0.000 0.530 263 L N -1.988 119.338 121.223 0.172 0.000 2.044 263 L HA -0.147 4.199 4.340 0.010 0.000 0.205 263 L C 2.028 179.022 176.870 0.206 0.000 1.075 263 L CA 1.453 56.375 54.840 0.137 0.000 0.747 263 L CB -1.468 40.598 42.059 0.012 0.000 0.903 263 L HN 0.072 nan 8.230 nan 0.000 0.435 264 F N -1.869 118.124 119.950 0.072 0.000 2.307 264 F HA -0.224 4.308 4.527 0.009 0.000 0.301 264 F C 2.066 177.905 175.800 0.065 0.000 1.076 264 F CA 1.075 59.086 58.000 0.018 0.000 1.383 264 F CB -0.699 38.272 39.000 -0.050 0.000 1.055 264 F HN 0.082 nan 8.300 nan 0.000 0.526 265 Y N -2.858 117.583 120.300 0.234 0.000 2.475 265 Y HA -0.082 4.473 4.550 0.009 0.000 0.289 265 Y C 2.089 178.145 175.900 0.259 0.000 1.121 265 Y CA 0.538 58.754 58.100 0.194 0.000 1.257 265 Y CB -0.364 38.168 38.460 0.120 0.000 1.026 265 Y HN 0.043 nan 8.280 nan 0.000 0.555 266 F N -0.239 119.862 119.950 0.251 0.000 2.188 266 F HA -0.091 4.443 4.527 0.011 0.000 0.289 266 F C 2.379 178.279 175.800 0.167 0.000 1.082 266 F CA 1.237 59.341 58.000 0.174 0.000 1.282 266 F CB -0.716 38.349 39.000 0.109 0.000 1.060 266 F HN -0.133 nan 8.300 nan 0.000 0.493 267 V N -0.400 119.644 119.914 0.217 0.000 2.490 267 V HA -0.102 4.024 4.120 0.010 0.000 0.250 267 V C 2.345 178.665 176.094 0.377 0.000 1.061 267 V CA 1.502 63.897 62.300 0.158 0.000 1.064 267 V CB -1.945 29.896 31.823 0.031 0.000 0.670 267 V HN 0.343 nan 8.190 nan 0.000 0.461 268 A N 0.572 123.712 122.820 0.532 0.000 1.865 268 A HA -0.139 4.187 4.320 0.010 0.000 0.217 268 A C 2.447 180.206 177.584 0.293 0.000 1.191 268 A CA 2.587 54.996 52.037 0.620 0.000 0.623 268 A CB -1.110 18.177 19.000 0.478 0.000 0.826 268 A HN 0.462 nan 8.150 nan 0.000 0.444 269 V N 0.570 120.576 119.914 0.152 0.000 2.261 269 V HA -0.266 3.860 4.120 0.010 0.000 0.246 269 V C 2.472 178.569 176.094 0.005 0.000 1.047 269 V CA 1.875 64.202 62.300 0.046 0.000 1.015 269 V CB -0.653 31.152 31.823 -0.030 0.000 0.642 269 V HN 0.529 nan 8.190 nan 0.000 0.446 270 I N -0.040 120.461 120.570 -0.114 0.000 2.091 270 I HA -0.309 3.867 4.170 0.010 0.000 0.240 270 I C 2.596 178.738 176.117 0.041 0.000 1.046 270 I CA 2.055 63.299 61.300 -0.095 0.000 1.306 270 I CB -1.331 36.601 38.000 -0.114 0.000 1.018 270 I HN 0.498 nan 8.210 nan 0.000 0.404 271 E N 1.157 121.427 120.200 0.117 0.000 2.013 271 E HA -0.215 4.140 4.350 0.010 0.000 0.202 271 E C 2.278 178.962 176.600 0.140 0.000 1.018 271 E CA 2.786 59.258 56.400 0.120 0.000 0.834 271 E CB -0.331 29.448 29.700 0.131 0.000 0.770 271 E HN 0.380 nan 8.360 nan 0.000 0.459 272 V N -0.487 119.542 119.914 0.191 0.000 2.453 272 V HA -0.213 3.913 4.120 0.010 0.000 0.252 272 V C 2.293 178.561 176.094 0.291 0.000 1.068 272 V CA 2.477 64.910 62.300 0.223 0.000 1.070 272 V CB -1.405 30.530 31.823 0.187 0.000 0.664 272 V HN 0.134 nan 8.190 nan 0.000 0.461 273 T N -0.205 114.499 114.554 0.251 0.000 2.915 273 T HA -0.028 4.327 4.350 0.010 0.000 0.269 273 T C 1.865 176.653 174.700 0.147 0.000 1.071 273 T CA 1.647 63.893 62.100 0.243 0.000 1.132 273 T CB 0.055 69.013 68.868 0.149 0.000 0.878 273 T HN 0.393 nan 8.240 nan 0.000 0.479 274 V N 1.175 121.163 119.914 0.123 0.000 2.500 274 V HA 0.001 4.127 4.120 0.010 0.000 0.243 274 V C 2.387 178.549 176.094 0.114 0.000 1.039 274 V CA 1.018 63.382 62.300 0.107 0.000 1.053 274 V CB -0.317 31.544 31.823 0.063 0.000 0.695 274 V HN 0.421 nan 8.190 nan 0.000 0.463 275 Q N -0.774 119.089 119.800 0.104 0.000 2.615 275 Q HA -0.258 4.088 4.340 0.010 0.000 0.220 275 Q C 1.612 177.684 176.000 0.119 0.000 0.981 275 Q CA 1.528 57.381 55.803 0.083 0.000 0.939 275 Q CB -0.050 28.738 28.738 0.082 0.000 0.982 275 Q HN 0.853 nan 8.270 nan 0.000 0.550 276 H N -1.621 117.449 119.070 0.000 0.000 2.426 276 H HA 0.006 4.566 4.556 0.006 0.000 0.286 276 H C 1.004 176.295 175.328 -0.062 0.000 0.990 276 H CA 0.481 56.477 56.048 -0.088 0.000 1.237 276 H CB -0.312 29.258 29.762 -0.320 0.000 1.466 276 H HN 0.270 nan 8.280 nan 0.000 0.525 277 Y N 0.688 120.924 120.300 -0.107 0.000 2.569 277 Y HA -0.085 4.471 4.550 0.011 0.000 0.293 277 Y C 1.340 177.163 175.900 -0.128 0.000 1.144 277 Y CA 0.993 59.013 58.100 -0.134 0.000 1.321 277 Y CB 0.139 38.564 38.460 -0.057 0.000 0.982 277 Y HN 0.237 nan 8.280 nan 0.000 0.558 278 L N -0.665 120.508 121.223 -0.083 0.000 2.286 278 L HA -0.052 4.294 4.340 0.010 0.000 0.203 278 L C 2.348 179.122 176.870 -0.161 0.000 1.068 278 L CA 0.656 55.427 54.840 -0.115 0.000 0.811 278 L CB -0.514 41.523 42.059 -0.038 0.000 0.989 278 L HN 0.016 nan 8.230 nan 0.000 0.467 279 K N 1.203 121.508 120.400 -0.158 0.000 2.097 279 K HA -0.140 4.186 4.320 0.010 0.000 0.206 279 K C 1.824 178.299 176.600 -0.209 0.000 1.049 279 K CA 1.844 58.040 56.287 -0.152 0.000 0.933 279 K CB 0.122 32.557 32.500 -0.108 0.000 0.717 279 K HN 0.300 nan 8.250 nan 0.000 0.442 280 V N -1.535 118.182 119.914 -0.328 0.000 3.406 280 V HA 0.087 4.213 4.120 0.010 0.000 0.263 280 V C 0.916 176.834 176.094 -0.293 0.000 1.172 280 V CA 0.767 62.874 62.300 -0.321 0.000 1.140 280 V CB 0.021 31.586 31.823 -0.429 0.000 0.784 280 V HN 0.117 nan 8.190 nan 0.000 0.467 281 E N 1.253 121.259 120.200 -0.324 0.000 2.303 281 E HA 0.234 4.589 4.350 0.010 0.000 0.211 281 E C 0.705 177.195 176.600 -0.183 0.000 1.223 281 E CA 0.142 56.364 56.400 -0.296 0.000 1.344 281 E CB -0.123 29.352 29.700 -0.376 0.000 1.299 281 E HN 0.671 nan 8.360 nan 0.000 0.441 282 S N 0.914 116.523 115.700 -0.152 0.000 3.311 282 S HA -0.255 4.221 4.470 0.010 0.000 0.373 282 S C 0.743 175.288 174.600 -0.092 0.000 0.945 282 S CA 0.933 59.070 58.200 -0.106 0.000 1.238 282 S CB -0.848 62.299 63.200 -0.087 0.000 0.893 282 S HN 0.511 nan 8.310 nan 0.000 0.478 283 Q N -0.943 118.798 119.800 -0.099 0.000 2.144 283 Q HA 0.188 4.534 4.340 0.010 0.000 0.305 283 Q C -2.220 173.739 176.000 -0.068 0.000 0.876 283 Q CA -1.345 54.411 55.803 -0.077 0.000 1.130 283 Q CB 0.588 29.279 28.738 -0.078 0.000 1.267 283 Q HN 0.243 nan 8.270 nan 0.000 0.433 284 P HA -0.086 nan 4.420 nan 0.000 0.234 284 P C 0.722 177.993 177.300 -0.049 0.000 1.162 284 P CA 0.980 64.046 63.100 -0.057 0.000 0.759 284 P CB 0.173 31.842 31.700 -0.050 0.000 0.813 285 A N 0.010 122.801 122.820 -0.047 0.000 1.855 285 A HA -0.186 4.139 4.320 0.010 0.000 0.215 285 A C 2.406 179.962 177.584 -0.046 0.000 1.191 285 A CA 1.648 53.659 52.037 -0.043 0.000 0.613 285 A CB -0.884 18.093 19.000 -0.039 0.000 0.829 285 A HN 0.032 nan 8.150 nan 0.000 0.442 286 R N -0.457 120.016 120.500 -0.045 0.000 2.075 286 R HA 0.114 4.460 4.340 0.010 0.000 0.226 286 R C 2.267 178.537 176.300 -0.050 0.000 1.114 286 R CA 1.456 57.530 56.100 -0.044 0.000 0.972 286 R CB -0.597 29.681 30.300 -0.036 0.000 0.869 286 R HN 0.422 nan 8.270 nan 0.000 0.437 287 A N 0.451 123.242 122.820 -0.049 0.000 1.851 287 A HA -0.119 4.207 4.320 0.010 0.000 0.216 287 A C 2.175 179.724 177.584 -0.059 0.000 1.195 287 A CA 1.883 53.893 52.037 -0.045 0.000 0.622 287 A CB -1.154 17.820 19.000 -0.042 0.000 0.831 287 A HN 0.436 nan 8.150 nan 0.000 0.444 288 A N -1.095 121.687 122.820 -0.062 0.000 2.252 288 A HA 0.210 4.536 4.320 0.010 0.000 0.207 288 A C 2.087 179.609 177.584 -0.103 0.000 1.194 288 A CA 1.428 53.417 52.037 -0.081 0.000 0.809 288 A CB -0.571 18.390 19.000 -0.065 0.000 0.814 288 A HN 0.514 nan 8.150 nan 0.000 0.482 289 S N -0.575 115.070 115.700 -0.093 0.000 2.404 289 S HA 0.029 4.505 4.470 0.010 0.000 0.223 289 S C 1.841 176.363 174.600 -0.130 0.000 1.040 289 S CA 0.728 58.868 58.200 -0.101 0.000 0.957 289 S CB -0.333 62.822 63.200 -0.075 0.000 0.826 289 S HN 0.526 nan 8.310 nan 0.000 0.491 290 I N 1.408 121.905 120.570 -0.121 0.000 2.127 290 I HA -0.191 3.984 4.170 0.010 0.000 0.241 290 I C 2.387 178.354 176.117 -0.249 0.000 1.075 290 I CA 1.636 62.846 61.300 -0.150 0.000 1.334 290 I CB -0.617 37.321 38.000 -0.103 0.000 1.040 290 I HN 0.349 nan 8.210 nan 0.000 0.405 291 T N 0.201 114.614 114.554 -0.235 0.000 2.759 291 T HA -0.182 4.174 4.350 0.010 0.000 0.269 291 T C 2.052 176.488 174.700 -0.439 0.000 1.042 291 T CA 0.916 62.820 62.100 -0.327 0.000 1.140 291 T CB -0.236 68.521 68.868 -0.185 0.000 0.864 291 T HN 0.171 nan 8.240 nan 0.000 0.455 292 R N 1.039 121.341 120.500 -0.331 0.000 2.096 292 R HA 0.100 4.446 4.340 0.010 0.000 0.235 292 R C 2.604 178.699 176.300 -0.342 0.000 1.127 292 R CA 1.432 57.333 56.100 -0.333 0.000 0.968 292 R CB -0.919 29.252 30.300 -0.215 0.000 0.861 292 R HN 0.465 nan 8.270 nan 0.000 0.440 293 A N -0.082 122.553 122.820 -0.308 0.000 1.873 293 A HA -0.098 4.228 4.320 0.010 0.000 0.215 293 A C 2.351 179.708 177.584 -0.379 0.000 1.186 293 A CA 1.699 53.576 52.037 -0.267 0.000 0.616 293 A CB -0.597 18.287 19.000 -0.193 0.000 0.823 293 A HN 0.308 nan 8.150 nan 0.000 0.442 294 S N 0.346 115.671 115.700 -0.624 0.000 2.372 294 S HA -0.256 4.220 4.470 0.010 0.000 0.227 294 S C 1.898 175.921 174.600 -0.962 0.000 1.044 294 S CA 1.840 59.380 58.200 -1.099 0.000 1.050 294 S CB -0.507 61.365 63.200 -2.213 0.000 0.901 294 S HN 0.787 nan 8.310 nan 0.000 0.447 295 R N 0.360 120.375 120.500 -0.808 0.000 2.377 295 R HA 0.087 4.433 4.340 0.010 0.000 0.207 295 R C 1.138 177.331 176.300 -0.179 0.000 1.075 295 R CA 0.827 56.643 56.100 -0.474 0.000 1.035 295 R CB -0.254 29.423 30.300 -1.038 0.000 0.857 295 R HN 0.357 nan 8.270 nan 0.000 0.475 296 I N -0.028 120.421 120.570 -0.201 0.000 3.812 296 I HA 0.165 4.341 4.170 0.010 0.000 0.292 296 I C 2.240 178.333 176.117 -0.040 0.000 1.206 296 I CA 0.646 61.897 61.300 -0.082 0.000 1.370 296 I CB -0.729 37.230 38.000 -0.070 0.000 1.328 296 I HN 0.180 nan 8.210 nan 0.000 0.453 297 A N 1.462 124.256 122.820 -0.044 0.000 1.841 297 A HA -0.207 4.119 4.320 0.010 0.000 0.216 297 A C 2.253 179.940 177.584 0.172 0.000 1.199 297 A CA 1.586 53.660 52.037 0.061 0.000 0.621 297 A CB -1.248 17.798 19.000 0.077 0.000 0.835 297 A HN 0.265 nan 8.150 nan 0.000 0.445 298 F N 0.348 120.212 119.950 -0.143 0.000 2.027 298 F HA -0.214 4.320 4.527 0.012 0.000 0.297 298 F C -0.072 175.710 175.800 -0.029 0.000 1.129 298 F CA 2.196 60.162 58.000 -0.057 0.000 1.195 298 F CB -1.403 37.483 39.000 -0.190 0.000 0.960 298 F HN 0.207 nan 8.300 nan 0.000 0.485 299 P HA -0.149 nan 4.420 nan 0.000 0.215 299 P C 1.763 179.192 177.300 0.216 0.000 1.153 299 P CA 1.449 64.557 63.100 0.014 0.000 0.853 299 P CB -0.095 31.554 31.700 -0.084 0.000 0.788 300 V N -0.211 119.791 119.914 0.146 0.000 2.223 300 V HA -0.205 3.920 4.120 0.010 0.000 0.244 300 V C 2.476 178.692 176.094 0.202 0.000 1.045 300 V CA 1.986 64.372 62.300 0.143 0.000 1.000 300 V CB -1.406 30.468 31.823 0.085 0.000 0.635 300 V HN -0.071 nan 8.190 nan 0.000 0.445 301 V N -0.434 119.618 119.914 0.230 0.000 2.568 301 V HA -0.279 3.847 4.120 0.010 0.000 0.253 301 V C 2.070 178.434 176.094 0.450 0.000 1.072 301 V CA 2.264 64.720 62.300 0.260 0.000 1.084 301 V CB -0.959 30.964 31.823 0.167 0.000 0.676 301 V HN 0.526 nan 8.190 nan 0.000 0.469 302 F N 1.174 121.371 119.950 0.411 0.000 2.037 302 F HA -0.113 4.421 4.527 0.011 0.000 0.291 302 F C 2.178 178.053 175.800 0.125 0.000 1.137 302 F CA 1.891 60.011 58.000 0.200 0.000 1.178 302 F CB -0.714 38.310 39.000 0.040 0.000 0.995 302 F HN 0.135 nan 8.300 nan 0.000 0.472 303 L N 0.635 121.929 121.223 0.118 0.000 2.034 303 L HA -0.233 4.113 4.340 0.010 0.000 0.217 303 L C 2.147 178.993 176.870 -0.040 0.000 1.077 303 L CA 2.062 56.895 54.840 -0.012 0.000 0.769 303 L CB -1.488 40.648 42.059 0.129 0.000 0.890 303 L HN 0.368 nan 8.230 nan 0.000 0.435 304 L N 0.247 121.496 121.223 0.043 0.000 1.990 304 L HA -0.184 4.162 4.340 0.010 0.000 0.213 304 L C 2.613 179.498 176.870 0.025 0.000 1.072 304 L CA 2.358 57.224 54.840 0.044 0.000 0.755 304 L CB -1.127 40.979 42.059 0.078 0.000 0.889 304 L HN 0.409 nan 8.230 nan 0.000 0.432 305 A N -1.200 121.643 122.820 0.037 0.000 2.019 305 A HA -0.209 4.117 4.320 0.010 0.000 0.219 305 A C 2.041 179.611 177.584 -0.023 0.000 1.164 305 A CA 1.896 53.963 52.037 0.049 0.000 0.644 305 A CB -0.778 18.313 19.000 0.151 0.000 0.805 305 A HN 0.593 nan 8.150 nan 0.000 0.449 306 N N -0.128 118.469 118.700 -0.172 0.000 2.216 306 N HA -0.007 4.739 4.740 0.010 0.000 0.183 306 N C 1.452 176.960 175.510 -0.002 0.000 1.017 306 N CA 1.202 54.158 53.050 -0.158 0.000 0.861 306 N CB -0.351 37.933 38.487 -0.337 0.000 0.986 306 N HN 0.532 nan 8.380 nan 0.000 0.428 307 I N 0.556 121.127 120.570 0.001 0.000 2.226 307 I HA -0.235 3.941 4.170 0.010 0.000 0.245 307 I C 1.511 177.707 176.117 0.132 0.000 1.100 307 I CA 0.666 61.998 61.300 0.054 0.000 1.374 307 I CB -0.224 37.789 38.000 0.022 0.000 1.057 307 I HN 0.116 nan 8.210 nan 0.000 0.413 308 I N 0.011 120.649 120.570 0.114 0.000 2.142 308 I HA -0.269 3.907 4.170 0.010 0.000 0.240 308 I C 2.536 178.828 176.117 0.293 0.000 1.078 308 I CA 1.646 63.051 61.300 0.174 0.000 1.343 308 I CB -1.321 36.757 38.000 0.129 0.000 1.046 308 I HN 0.226 nan 8.210 nan 0.000 0.405 309 L N 1.241 122.614 121.223 0.249 0.000 1.994 309 L HA -0.100 4.246 4.340 0.010 0.000 0.208 309 L C 2.681 179.848 176.870 0.495 0.000 1.071 309 L CA 2.196 57.243 54.840 0.344 0.000 0.745 309 L CB -0.982 41.206 42.059 0.215 0.000 0.892 309 L HN 0.226 nan 8.230 nan 0.000 0.431 310 A N -0.995 122.061 122.820 0.394 0.000 1.892 310 A HA -0.327 3.998 4.320 0.010 0.000 0.218 310 A C 2.322 180.141 177.584 0.392 0.000 1.188 310 A CA 2.156 54.422 52.037 0.382 0.000 0.631 310 A CB -1.292 17.769 19.000 0.101 0.000 0.822 310 A HN 0.541 nan 8.150 nan 0.000 0.447 311 F N 0.142 120.222 119.950 0.218 0.000 2.126 311 F HA -0.174 4.358 4.527 0.010 0.000 0.299 311 F C 1.813 177.794 175.800 0.302 0.000 1.096 311 F CA 1.796 59.923 58.000 0.213 0.000 1.255 311 F CB -0.362 38.722 39.000 0.140 0.000 0.997 311 F HN 0.191 nan 8.300 nan 0.000 0.479 312 L N -0.442 121.003 121.223 0.370 0.000 2.089 312 L HA -0.247 4.099 4.340 0.010 0.000 0.213 312 L C 1.803 178.757 176.870 0.140 0.000 1.079 312 L CA 1.927 56.901 54.840 0.222 0.000 0.758 312 L CB -1.040 41.227 42.059 0.347 0.000 0.891 312 L HN 0.193 nan 8.230 nan 0.000 0.433 313 F N -2.214 117.861 119.950 0.209 0.000 2.204 313 F HA 0.016 4.549 4.527 0.010 0.000 0.276 313 F C 2.045 177.867 175.800 0.037 0.000 1.085 313 F CA 1.242 59.353 58.000 0.185 0.000 1.160 313 F CB -0.884 38.335 39.000 0.366 0.000 1.091 313 F HN -0.102 nan 8.300 nan 0.000 0.522 314 F N 0.200 120.210 119.950 0.101 0.000 2.128 314 F HA 0.091 4.624 4.527 0.010 0.000 0.295 314 F C 2.617 178.343 175.800 -0.124 0.000 1.100 314 F CA 1.017 58.985 58.000 -0.053 0.000 1.260 314 F CB -1.695 37.220 39.000 -0.142 0.000 1.009 314 F HN 0.002 nan 8.300 nan 0.000 0.476 315 G N -1.281 107.524 108.800 0.009 0.000 2.559 315 G HA2 -0.129 3.837 3.960 0.010 0.000 0.216 315 G HA3 -0.129 3.837 3.960 0.010 0.000 0.216 315 G C 0.257 174.884 174.900 -0.455 0.000 1.126 315 G CA 0.341 45.276 45.100 -0.275 0.000 0.778 315 G HN 0.277 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.652 119.950 -0.497 0.000 2.286 316 F HA 0.000 4.533 4.527 0.010 0.000 0.279 316 F CA 0.000 57.788 58.000 -0.353 0.000 1.383 316 F CB 0.000 38.780 39.000 -0.366 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574